From 70d69d5e2790fe4be2fcee60038ab8508386cfcf Mon Sep 17 00:00:00 2001 From: Kurt Glaesmann Date: Tue, 3 Nov 2009 18:10:52 +0000 Subject: [PATCH] Add some Amber to NWChem comparisions --- QA/amber-tests/README | 50 + QA/amber-tests/big.shake/README | 52 + QA/amber-tests/big.shake/THR_N.sgm | 185 + QA/amber-tests/big.shake/big.nw | 32 + QA/amber-tests/big.shake/big.pdb | 1078 +++++ QA/amber-tests/big.shake/big_am.cor | 540 +++ QA/amber-tests/big.shake/big_am.in | 17 + QA/amber-tests/big.shake/big_am.top | 5225 +++++++++++++++++++++++++ QA/amber-tests/big/README | 52 + QA/amber-tests/big/THR_N.sgm | 185 + QA/amber-tests/big/big.nw | 32 + QA/amber-tests/big/big.pdb | 1078 +++++ QA/amber-tests/big/big_am.cor | 540 +++ QA/amber-tests/big/big_am.in | 15 + QA/amber-tests/big/big_am.top | 5225 +++++++++++++++++++++++++ QA/amber-tests/dotests.msub | 68 + QA/amber-tests/ethane+/README | 47 + QA/amber-tests/ethane+/ethplus.nw | 57 + QA/amber-tests/ethane+/ethplus_am.cor | 6 + QA/amber-tests/ethane+/ethplus_am.in | 12 + QA/amber-tests/ethane+/ethplus_am.top | 130 + QA/amber-tests/ethane/README | 47 + QA/amber-tests/ethane/eth.nw | 54 + QA/amber-tests/ethane/eth.pdb | 14 + QA/amber-tests/ethane/eth_am.cor | 6 + QA/amber-tests/ethane/eth_am.in | 12 + QA/amber-tests/ethane/eth_am.top | 130 + QA/amber-tests/methanol/README | 21 + QA/amber-tests/methanol/meoh.nw | 33 + QA/amber-tests/methanol/meoh.pdb | 2 + QA/amber-tests/methanol/meoh.rst | 1741 ++++++++ QA/amber-tests/small/README | 37 + QA/amber-tests/small/small.nw | 33 + QA/amber-tests/small/small.pdb | 25 + QA/amber-tests/small/small_am.cor | 14 + QA/amber-tests/small/small_am.in | 12 + QA/amber-tests/small/small_am.top | 240 ++ 37 files changed, 17047 insertions(+) create mode 100644 QA/amber-tests/README create mode 100644 QA/amber-tests/big.shake/README create mode 100644 QA/amber-tests/big.shake/THR_N.sgm create mode 100644 QA/amber-tests/big.shake/big.nw create mode 100644 QA/amber-tests/big.shake/big.pdb create mode 100644 QA/amber-tests/big.shake/big_am.cor create mode 100644 QA/amber-tests/big.shake/big_am.in create mode 100644 QA/amber-tests/big.shake/big_am.top create mode 100644 QA/amber-tests/big/README create mode 100644 QA/amber-tests/big/THR_N.sgm create mode 100644 QA/amber-tests/big/big.nw create mode 100644 QA/amber-tests/big/big.pdb create mode 100644 QA/amber-tests/big/big_am.cor create mode 100644 QA/amber-tests/big/big_am.in create mode 100644 QA/amber-tests/big/big_am.top create mode 100644 QA/amber-tests/dotests.msub create mode 100644 QA/amber-tests/ethane+/README create mode 100644 QA/amber-tests/ethane+/ethplus.nw create mode 100644 QA/amber-tests/ethane+/ethplus_am.cor create mode 100644 QA/amber-tests/ethane+/ethplus_am.in create mode 100644 QA/amber-tests/ethane+/ethplus_am.top create mode 100644 QA/amber-tests/ethane/README create mode 100644 QA/amber-tests/ethane/eth.nw create mode 100644 QA/amber-tests/ethane/eth.pdb create mode 100644 QA/amber-tests/ethane/eth_am.cor create mode 100644 QA/amber-tests/ethane/eth_am.in create mode 100644 QA/amber-tests/ethane/eth_am.top create mode 100644 QA/amber-tests/methanol/README create mode 100644 QA/amber-tests/methanol/meoh.nw create mode 100644 QA/amber-tests/methanol/meoh.pdb create mode 100644 QA/amber-tests/methanol/meoh.rst create mode 100644 QA/amber-tests/small/README create mode 100644 QA/amber-tests/small/small.nw create mode 100644 QA/amber-tests/small/small.pdb create mode 100644 QA/amber-tests/small/small_am.cor create mode 100644 QA/amber-tests/small/small_am.in create mode 100644 QA/amber-tests/small/small_am.top diff --git a/QA/amber-tests/README b/QA/amber-tests/README new file mode 100644 index 0000000000..cc58a40b67 --- /dev/null +++ b/QA/amber-tests/README @@ -0,0 +1,50 @@ +The dotests.msub MOAB script runs a bunch of NWChem and Amber runs, you might have to +edit it to set the right path and account number. The resulting test.out.* file +should be empty when the job completes. + +Each one of these subdirectories is a seperate test with its own README file. +big: amino acid sequence +big.shake: amino acid sequence, which shake enabled +ethane: single ethane molecule +ethane+: single ethane molecule with a +4 charge +small: ALA dimer +methanol: solvent only run (NWChem only) + +Within each directory is a README file that describes what results you should get. + +------- + +Hints for generating your own amber tests: +First you need a PDB file of the molecule of interest (assume this is tiny.pdb) +Do this in an xterm +module purge +module load amber/10 +./xleap & + +Fix the PDB to match amber based upon these files: +${AMBERHOME}/dat/leap/lib/all_amino94.lib ("normal" amino acids) +${AMBERHOME}/dat/leap/lib/all_aminont94.lib (N terminating) +${AMBERHOME}/dat/leap/lib/all_aminoct94.lib (C terminating) +Until all atoms are correctly named when you type: +tiny = loadPdb tiny.pdb on the xleap command line +For example, I had to change CD to CD1 in ILE + +You may have to "edit tiny" to set atom types, add bonds, set charges, etc. I +had to do that with ethane (there was nothing in the default libraries, because +it is not an amino acid). +To add bonds, you must be in "draw" mode + +Once you think you are done, type this in the xleap command line: +check tiny + +If all is well then save it as tiny2 (note this this is new name, since we 'fixed' things). +savePdb tiny tiny2.pdb +saveOff tiny tiny2.lib +saveAmberParm tiny tiny2.top tiny2.cor + +------- + +Hints for NWChem runs: +The atoms might need changed to match *.frg files for NWChem +This is why the pdb files might not be the same for amber and NWChem + diff --git a/QA/amber-tests/big.shake/README b/QA/amber-tests/big.shake/README new file mode 100644 index 0000000000..e003b3f13f --- /dev/null +++ b/QA/amber-tests/big.shake/README @@ -0,0 +1,52 @@ +This is a series of amino acids, with SHAKE ON + +NWChem input files: +big.nw - nwchem input deck +big.pdb - pdb file with geometry +THR_N.sgm - amber95 segment file: one in SVN does not match + +amber input files: +big_am.in - amber input deck +big_am.top - amber topology file +big_am.cor - coordinates + +NWChem output files: +big.seq +big.nam +VAL.mat +THR.mat +SER.mat +PHE.mat +MET.mat +LEU.mat +ILE.mat +GLU.mat +big.top +big_md.rst +big_md.cmd +big.bsg +ASP.mat +ASN.mat +ARG.mat +ALA.mat +big_energy.out +big.out +big_md.qrs +big_md.out +big.db + +amber output files: +mdinfo +big_am.rst +big_am.out + +results from *.out files: + 4.266015438E+03 kJ/mol for NWChem single point (10.1960E+02 kcal/mol) +-1.29173E+03 kJ/mol for 300 steps NWChem (-2.0873E+02 kcal/mol) +-2.70772E+03 kJ/mol for 1500 steps NWChem (-6.4716E+02 kcal/mol) +-2.70992E+03 kJ/mol for 3000 steps NWChem (-6.4769E+02 kcal/mol) + 9.4289E+02 kcal/mol for amber single point +-4.5606E+02 kcal/mol for amber 300 steps +-6.4034E+02 kcal/mol for amber 1500 steps +-6.4192E+02 kcal/mol for amber 3000 steps +Note that they match, but I had to limit NWChem's maximum step size to get this diff --git a/QA/amber-tests/big.shake/THR_N.sgm b/QA/amber-tests/big.shake/THR_N.sgm new file mode 100644 index 0000000000..e57626f880 --- /dev/null +++ b/QA/amber-tests/big.shake/THR_N.sgm @@ -0,0 +1,185 @@ +# This file matches the amber force field +# 07/31/09 13:21:28 + 4.600000 + 16 15 26 33 0 0 1 1 + 0.000000 + 1 N 0 0 0 1 1 + N3 0.181200 0.000000 + 22H 0 0 0 1 1 + H 0.193400 0.000000 + 33H 0 0 0 1 1 + H 0.193400 0.000000 + 44H 0 0 0 1 1 + H 0.193400 0.000000 + 5 CA 0 0 0 1 1 + CT 0.003400 0.000000 + 6 HA 0 0 0 1 1 + HP 0.108700 0.000000 + 7 CB 0 0 0 1 1 + CT 0.451400 0.000000 + 8 HB 0 0 0 1 1 + H1 -0.032300 0.000000 + 9 CG2 0 0 0 1 1 + CT -0.255400 0.000000 + 102HG2 0 0 0 1 1 + HC 0.062700 0.000000 + 113HG2 0 0 0 1 1 + HC 0.062700 0.000000 + 124HG2 0 0 0 1 1 + HC 0.062700 0.000000 + 13 OG1 0 0 0 1 1 + OH -0.676400 0.000000 + 14 HG1 0 0 0 1 1 + HO 0.407000 0.000000 + 15 C 2 1 0 1 1 + C 0.616300 0.000000 + 16 O 0 0 0 1 1 + O -0.572200 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 1 4 0 0 + 0.000000 0.00000E+00 + 4 1 5 0 0 + 0.000000 0.00000E+00 + 5 5 6 0 0 + 0.000000 0.00000E+00 + 6 5 7 0 0 + 0.000000 0.00000E+00 + 7 5 15 0 0 + 0.000000 0.00000E+00 + 8 7 8 0 0 + 0.000000 0.00000E+00 + 9 7 9 0 0 + 0.000000 0.00000E+00 + 10 7 13 0 0 + 0.000000 0.00000E+00 + 11 9 10 0 0 + 0.000000 0.00000E+00 + 12 9 11 0 0 + 0.000000 0.00000E+00 + 13 9 12 0 0 + 0.000000 0.00000E+00 + 14 13 14 0 0 + 0.000000 0.00000E+00 + 15 15 16 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 0 0 + 0.000000 0.00000E+00 + 2 2 1 4 0 0 + 0.000000 0.00000E+00 + 3 2 1 5 0 0 + 0.000000 0.00000E+00 + 4 3 1 4 0 0 + 0.000000 0.00000E+00 + 5 3 1 5 0 0 + 0.000000 0.00000E+00 + 6 4 1 5 0 0 + 0.000000 0.00000E+00 + 7 1 5 6 0 0 + 0.000000 0.00000E+00 + 8 1 5 7 0 0 + 0.000000 0.00000E+00 + 9 1 5 15 0 0 + 0.000000 0.00000E+00 + 10 6 5 7 0 0 + 0.000000 0.00000E+00 + 11 6 5 15 0 0 + 0.000000 0.00000E+00 + 12 7 5 15 0 0 + 0.000000 0.00000E+00 + 13 5 7 8 0 0 + 0.000000 0.00000E+00 + 14 5 7 9 0 0 + 0.000000 0.00000E+00 + 15 5 7 13 0 0 + 0.000000 0.00000E+00 + 16 8 7 9 0 0 + 0.000000 0.00000E+00 + 17 8 7 13 0 0 + 0.000000 0.00000E+00 + 18 9 7 13 0 0 + 0.000000 0.00000E+00 + 19 7 9 10 0 0 + 0.000000 0.00000E+00 + 20 7 9 11 0 0 + 0.000000 0.00000E+00 + 21 7 9 12 0 0 + 0.000000 0.00000E+00 + 22 10 9 11 0 0 + 0.000000 0.00000E+00 + 23 10 9 12 0 0 + 0.000000 0.00000E+00 + 24 11 9 12 0 0 + 0.000000 0.00000E+00 + 25 7 13 14 0 0 + 0.000000 0.00000E+00 + 26 5 15 16 0 0 + 0.000000 0.00000E+00 + 1 2 1 5 6 0 0 + 0 0.000000 0.00000E+00 + 2 2 1 5 7 0 0 + 0 0.000000 0.00000E+00 + 3 2 1 5 15 0 0 + 0 0.000000 0.00000E+00 + 4 3 1 5 6 0 0 + 0 0.000000 0.00000E+00 + 5 3 1 5 7 0 0 + 0 0.000000 0.00000E+00 + 6 3 1 5 15 0 0 + 0 0.000000 0.00000E+00 + 7 4 1 5 6 0 0 + 0 0.000000 0.00000E+00 + 8 4 1 5 7 0 0 + 0 0.000000 0.00000E+00 + 9 4 1 5 15 0 0 + 0 0.000000 0.00000E+00 + 10 1 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 11 1 5 7 9 0 0 + 0 0.000000 0.00000E+00 + 12 1 5 7 13 0 0 + 0 0.000000 0.00000E+00 + 13 6 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 14 6 5 7 9 0 0 + 0 0.000000 0.00000E+00 + 15 6 5 7 13 0 0 + 0 0.000000 0.00000E+00 + 16 15 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 17 15 5 7 9 0 0 + 0 0.000000 0.00000E+00 + 18 15 5 7 13 0 0 + 0 0.000000 0.00000E+00 + 19 1 5 15 16 0 0 + 0 0.000000 0.00000E+00 + 20 6 5 15 16 0 0 + 0 0.000000 0.00000E+00 + 21 7 5 15 16 0 0 + 0 0.000000 0.00000E+00 + 22 5 7 9 10 0 0 + 0 0.000000 0.00000E+00 + 23 5 7 9 11 0 0 + 0 0.000000 0.00000E+00 + 24 5 7 9 12 0 0 + 0 0.000000 0.00000E+00 + 25 8 7 9 10 0 0 + 0 0.000000 0.00000E+00 + 26 8 7 9 11 0 0 + 0 0.000000 0.00000E+00 + 27 8 7 9 12 0 0 + 0 0.000000 0.00000E+00 + 28 13 7 9 10 0 0 + 0 0.000000 0.00000E+00 + 29 13 7 9 11 0 0 + 0 0.000000 0.00000E+00 + 30 13 7 9 12 0 0 + 0 0.000000 0.00000E+00 + 31 5 7 13 14 0 0 + 0 0.000000 0.00000E+00 + 32 8 7 13 14 0 0 + 0 0.000000 0.00000E+00 + 33 9 7 13 14 0 0 + 0 0.000000 0.00000E+00 diff --git a/QA/amber-tests/big.shake/big.nw b/QA/amber-tests/big.shake/big.nw new file mode 100644 index 0000000000..06bc6bdf93 --- /dev/null +++ b/QA/amber-tests/big.shake/big.nw @@ -0,0 +1,32 @@ +# +# This is a AMBER test that uses a PDB geometry, and the *.frg files from NWChem to asign atom types +# +Title "big" + +memory 3500 Mb +permanent_dir . + +echo + +prepare + system big + source big.pdb + new_top new_seq + new_rst + amber + vacuo +end + +print debug +task prepare + +md + system big_md + sd 3000 init 0.001 min 0.000000004 max 0.01 + cutoff short 1500 long 1500 + shake 1000 0.000001 # Match 0.00001 A in Amber +end + +task md energy +task shell "cp big_md.out big_energy.out" +task md optimize diff --git a/QA/amber-tests/big.shake/big.pdb b/QA/amber-tests/big.shake/big.pdb new file mode 100644 index 0000000000..f48115e87e --- /dev/null +++ b/QA/amber-tests/big.shake/big.pdb @@ -0,0 +1,1078 @@ +ATOM 1 N THR 1 -7.147 23.871 25.013 1.00 0.00 +ATOM 2 2H THR 1 -7.295 23.990 26.005 1.00 0.00 +ATOM 3 3H THR 1 -6.295 23.348 24.873 1.00 0.00 +ATOM 4 4H THR 1 -8.009 23.555 24.592 1.00 0.00 +ATOM 5 CA THR 1 -6.891 25.193 24.428 1.00 0.00 +ATOM 6 HA THR 1 -5.885 25.275 24.016 1.00 0.00 +ATOM 7 CB THR 1 -7.923 25.626 23.323 1.00 0.00 +ATOM 8 HB THR 1 -7.835 26.706 23.202 1.00 0.00 +ATOM 9 CG2 THR 1 -7.704 24.943 21.974 1.00 0.00 +ATOM 10 2HG2 THR 1 -7.793 23.863 22.094 1.00 0.00 +ATOM 11 3HG2 THR 1 -8.453 25.292 21.264 1.00 0.00 +ATOM 12 4HG2 THR 1 -6.709 25.186 21.600 1.00 0.00 +ATOM 13 OG1 THR 1 -9.238 25.386 23.908 1.00 0.00 +ATOM 14 HG1 THR 1 -9.919 25.633 23.277 1.00 0.00 +ATOM 15 C THR 1 -6.801 26.228 25.543 1.00 0.00 +ATOM 16 O THR 1 -5.829 26.999 25.561 1.00 0.00 +ATOM 17 N GLU 2 -7.781 26.217 26.419 1.00 0.00 +ATOM 18 H GLU 2 -8.547 25.574 26.275 1.00 0.00 +ATOM 19 CA GLU 2 -7.858 27.154 27.557 1.00 0.00 +ATOM 20 HA GLU 2 -8.133 28.140 27.182 1.00 0.00 +ATOM 21 CB GLU 2 -8.881 26.726 28.592 1.00 0.00 +ATOM 22 2HB GLU 2 -9.731 26.397 27.994 1.00 0.00 +ATOM 23 3HB GLU 2 -8.418 25.863 29.070 1.00 0.00 +ATOM 24 CG GLU 2 -9.358 27.699 29.657 1.00 0.00 +ATOM 25 2HG GLU 2 -8.462 28.054 30.166 1.00 0.00 +ATOM 26 3HG GLU 2 -9.824 28.527 29.124 1.00 0.00 +ATOM 27 CD GLU 2 -10.322 27.149 30.668 1.00 0.00 +ATOM 28 OE1 GLU 2 -10.775 26.034 30.334 1.00 0.00 +ATOM 29 OE2 GLU 2 -10.648 27.701 31.706 1.00 0.00 +ATOM 30 C GLU 2 -6.502 27.343 28.224 1.00 0.00 +ATOM 31 O GLU 2 -6.040 28.483 28.423 1.00 0.00 +ATOM 32 N GLU 3 -5.878 26.224 28.555 1.00 0.00 +ATOM 33 H GLU 3 -6.342 25.344 28.383 1.00 0.00 +ATOM 34 CA GLU 3 -4.554 26.201 29.194 1.00 0.00 +ATOM 35 HA GLU 3 -4.543 26.896 30.034 1.00 0.00 +ATOM 36 CB GLU 3 -4.220 24.818 29.707 1.00 0.00 +ATOM 37 2HB GLU 3 -4.984 24.650 30.466 1.00 0.00 +ATOM 38 3HB GLU 3 -4.421 24.184 28.843 1.00 0.00 +ATOM 39 CG GLU 3 -2.859 24.477 30.277 1.00 0.00 +ATOM 40 2HG GLU 3 -2.150 24.575 29.455 1.00 0.00 +ATOM 41 3HG GLU 3 -2.631 25.217 31.044 1.00 0.00 +ATOM 42 CD GLU 3 -2.755 23.096 30.867 1.00 0.00 +ATOM 43 OE1 GLU 3 -3.096 22.069 30.304 1.00 0.00 +ATOM 44 OE2 GLU 3 -2.284 23.115 32.029 1.00 0.00 +ATOM 45 C GLU 3 -3.488 26.654 28.194 1.00 0.00 +ATOM 46 O GLU 3 -2.492 27.284 28.575 1.00 0.00 +ATOM 47 N GLN 4 -3.742 26.335 26.934 1.00 0.00 +ATOM 48 H GLN 4 -4.563 25.773 26.763 1.00 0.00 +ATOM 49 CA GLN 4 -2.874 26.663 25.797 1.00 0.00 +ATOM 50 HA GLN 4 -1.853 26.376 26.050 1.00 0.00 +ATOM 51 CB GLN 4 -3.273 25.955 24.510 1.00 0.00 +ATOM 52 2HB GLN 4 -4.363 25.929 24.491 1.00 0.00 +ATOM 53 3HB GLN 4 -2.911 26.572 23.688 1.00 0.00 +ATOM 54 CG GLN 4 -2.731 24.544 24.361 1.00 0.00 +ATOM 55 2HG GLN 4 -1.657 24.550 24.547 1.00 0.00 +ATOM 56 3HG GLN 4 -3.223 23.909 25.098 1.00 0.00 +ATOM 57 CD GLN 4 -2.980 23.970 22.985 1.00 0.00 +ATOM 58 OE1 GLN 4 -4.082 23.858 22.452 1.00 0.00 +ATOM 59 NE2 GLN 4 -1.893 23.581 22.335 1.00 0.00 +ATOM 60 2HE2 GLN 4 -1.976 23.186 21.409 1.00 0.00 +ATOM 61 3HE2 GLN 4 -0.986 23.681 22.769 1.00 0.00 +ATOM 62 C GLN 4 -2.838 28.187 25.588 1.00 0.00 +ATOM 63 O GLN 4 -1.732 28.749 25.518 1.00 0.00 +ATOM 64 N ILE 5 -4.017 28.772 25.488 1.00 0.00 +ATOM 65 H ILE 5 -4.858 28.218 25.410 1.00 0.00 +ATOM 66 CA ILE 5 -4.118 30.226 25.284 1.00 0.00 +ATOM 67 HA ILE 5 -3.460 30.574 24.488 1.00 0.00 +ATOM 68 CB ILE 5 -5.569 30.720 25.011 1.00 0.00 +ATOM 69 HB ILE 5 -5.495 31.645 24.439 1.00 0.00 +ATOM 70 CG2 ILE 5 -6.441 29.697 24.231 1.00 0.00 +ATOM 71 2HG2 ILE 5 -6.516 28.772 24.803 1.00 0.00 +ATOM 72 3HG2 ILE 5 -7.438 30.111 24.078 1.00 0.00 +ATOM 73 4HG2 ILE 5 -5.982 29.490 23.264 1.00 0.00 +ATOM 74 CG1 ILE 5 -6.249 31.153 26.340 1.00 0.00 +ATOM 75 2HG1 ILE 5 -6.220 30.297 27.014 1.00 0.00 +ATOM 76 3HG1 ILE 5 -5.655 31.965 26.759 1.00 0.00 +ATOM 77 CD1 ILE 5 -7.719 31.624 26.165 1.00 0.00 +ATOM 78 2HD1 ILE 5 -8.314 30.812 25.746 1.00 0.00 +ATOM 79 3HD1 ILE 5 -8.127 31.910 27.134 1.00 0.00 +ATOM 80 4HD1 ILE 5 -7.749 32.481 25.492 1.00 0.00 +ATOM 81 C ILE 5 -3.405 30.916 26.444 1.00 0.00 +ATOM 82 O ILE 5 -2.686 31.909 26.240 1.00 0.00 +ATOM 83 N ALA 6 -3.568 30.386 27.641 1.00 0.00 +ATOM 84 H ALA 6 -4.216 29.618 27.748 1.00 0.00 +ATOM 85 CA ALA 6 -2.933 30.933 28.846 1.00 0.00 +ATOM 86 HA ALA 6 -3.339 31.932 29.002 1.00 0.00 +ATOM 87 CB ALA 6 -3.281 30.070 30.058 1.00 0.00 +ATOM 88 2HB ALA 6 -2.873 29.069 29.921 1.00 0.00 +ATOM 89 3HB ALA 6 -2.855 30.516 30.957 1.00 0.00 +ATOM 90 4HB ALA 6 -4.364 30.009 30.162 1.00 0.00 +ATOM 91 C ALA 6 -1.427 31.094 28.677 1.00 0.00 +ATOM 92 O ALA 6 -0.849 32.120 29.060 1.00 0.00 +ATOM 93 N GLU 7 -0.787 30.084 28.107 1.00 0.00 +ATOM 94 H GLU 7 -1.299 29.258 27.833 1.00 0.00 +ATOM 95 CA GLU 7 0.670 30.102 27.900 1.00 0.00 +ATOM 96 HA GLU 7 1.164 30.398 28.825 1.00 0.00 +ATOM 97 CB GLU 7 1.191 28.718 27.487 1.00 0.00 +ATOM 98 2HB GLU 7 0.737 28.461 26.530 1.00 0.00 +ATOM 99 3HB GLU 7 2.272 28.788 27.369 1.00 0.00 +ATOM 100 CG GLU 7 0.859 27.630 28.520 1.00 0.00 +ATOM 101 2HG GLU 7 1.357 27.918 29.446 1.00 0.00 +ATOM 102 3HG GLU 7 -0.221 27.656 28.665 1.00 0.00 +ATOM 103 CD GLU 7 1.277 26.245 28.139 1.00 0.00 +ATOM 104 OE1 GLU 7 2.451 26.028 28.517 1.00 0.00 +ATOM 105 OE2 GLU 7 0.584 25.440 27.547 1.00 0.00 +ATOM 106 C GLU 7 1.098 31.116 26.852 1.00 0.00 +ATOM 107 O GLU 7 2.183 31.704 26.957 1.00 0.00 +ATOM 108 N PHE 8 0.223 31.283 25.879 1.00 0.00 +ATOM 109 H PHE 8 -0.597 30.695 25.834 1.00 0.00 +ATOM 110 CA PHE 8 0.462 32.236 24.777 1.00 0.00 +ATOM 111 HA PHE 8 1.512 32.172 24.491 1.00 0.00 +ATOM 112 CB PHE 8 -0.393 31.969 23.550 1.00 0.00 +ATOM 113 2HB PHE 8 -1.399 31.705 23.877 1.00 0.00 +ATOM 114 3HB PHE 8 -0.434 32.875 22.946 1.00 0.00 +ATOM 115 CG PHE 8 0.066 30.867 22.641 1.00 0.00 +ATOM 116 CD1 PHE 8 1.328 30.920 22.046 1.00 0.00 +ATOM 117 HD1 PHE 8 1.986 31.764 22.252 1.00 0.00 +ATOM 118 CE1 PHE 8 1.752 29.891 21.185 1.00 0.00 +ATOM 119 HE1 PHE 8 2.736 29.926 20.718 1.00 0.00 +ATOM 120 CZ PHE 8 0.893 28.813 20.931 1.00 0.00 +ATOM 121 HZ PHE 8 1.219 28.015 20.263 1.00 0.00 +ATOM 122 CE2 PHE 8 -0.369 28.755 21.524 1.00 0.00 +ATOM 123 HE2 PHE 8 -1.040 27.920 21.323 1.00 0.00 +ATOM 124 CD2 PHE 8 -0.767 29.774 22.377 1.00 0.00 +ATOM 125 HD2 PHE 8 -1.745 29.733 22.856 1.00 0.00 +ATOM 126 C PHE 8 0.271 33.672 25.299 1.00 0.00 +ATOM 127 O PHE 8 1.002 34.532 24.826 1.00 0.00 +ATOM 128 N LYS 9 -0.659 33.857 26.203 1.00 0.00 +ATOM 129 H LYS 9 -1.189 33.046 26.488 1.00 0.00 +ATOM 130 CA LYS 9 -0.987 35.159 26.817 1.00 0.00 +ATOM 131 HA LYS 9 -1.215 35.916 26.066 1.00 0.00 +ATOM 132 CB LYS 9 -2.217 34.930 27.661 1.00 0.00 +ATOM 133 2HB LYS 9 -2.837 34.283 27.041 1.00 0.00 +ATOM 134 3HB LYS 9 -1.842 34.364 28.514 1.00 0.00 +ATOM 135 CG LYS 9 -3.041 36.094 28.154 1.00 0.00 +ATOM 136 2HG LYS 9 -2.567 36.536 29.030 1.00 0.00 +ATOM 137 3HG LYS 9 -3.125 36.845 27.369 1.00 0.00 +ATOM 138 CD LYS 9 -4.442 35.589 28.530 1.00 0.00 +ATOM 139 2HD LYS 9 -4.347 34.650 29.076 1.00 0.00 +ATOM 140 3HD LYS 9 -4.928 36.330 29.164 1.00 0.00 +ATOM 141 CE LYS 9 -5.276 35.366 27.283 1.00 0.00 +ATOM 142 2HE LYS 9 -5.647 36.328 26.930 1.00 0.00 +ATOM 143 3HE LYS 9 -4.648 34.916 26.515 1.00 0.00 +ATOM 144 NZ LYS 9 -6.424 34.469 27.572 1.00 0.00 +ATOM 145 2HZ LYS 9 -7.007 34.886 28.284 1.00 0.00 +ATOM 146 3HZ LYS 9 -6.966 34.334 26.730 1.00 0.00 +ATOM 147 4HZ LYS 9 -6.080 33.577 27.898 1.00 0.00 +ATOM 148 C LYS 9 0.192 35.621 27.656 1.00 0.00 +ATOM 149 O LYS 9 0.613 36.788 27.776 1.00 0.00 +ATOM 150 N GLU 10 0.774 34.606 28.303 1.00 0.00 +ATOM 151 H GLU 10 0.391 33.673 28.254 1.00 0.00 +ATOM 152 CA GLU 10 1.948 34.832 29.154 1.00 0.00 +ATOM 153 HA GLU 10 1.700 35.619 29.866 1.00 0.00 +ATOM 154 CB GLU 10 2.402 33.605 29.926 1.00 0.00 +ATOM 155 2HB GLU 10 2.090 32.751 29.325 1.00 0.00 +ATOM 156 3HB GLU 10 3.491 33.658 29.942 1.00 0.00 +ATOM 157 CG GLU 10 1.881 33.442 31.347 1.00 0.00 +ATOM 158 2HG GLU 10 2.436 34.164 31.947 1.00 0.00 +ATOM 159 3HG GLU 10 0.826 33.717 31.331 1.00 0.00 +ATOM 160 CD GLU 10 2.032 32.070 31.947 1.00 0.00 +ATOM 161 OE1 GLU 10 3.185 31.613 31.795 1.00 0.00 +ATOM 162 OE2 GLU 10 1.111 31.490 32.497 1.00 0.00 +ATOM 163 C GLU 10 3.092 35.346 28.288 1.00 0.00 +ATOM 164 O GLU 10 3.746 36.313 28.684 1.00 0.00 +ATOM 165 N ALA 11 3.312 34.709 27.151 1.00 0.00 +ATOM 166 H ALA 11 2.788 33.865 26.966 1.00 0.00 +ATOM 167 CA ALA 11 4.375 35.089 26.210 1.00 0.00 +ATOM 168 HA ALA 11 5.313 35.133 26.764 1.00 0.00 +ATOM 169 CB ALA 11 4.499 34.020 25.123 1.00 0.00 +ATOM 170 2HB ALA 11 3.571 33.970 24.554 1.00 0.00 +ATOM 171 3HB ALA 11 5.321 34.275 24.454 1.00 0.00 +ATOM 172 4HB ALA 11 4.694 33.052 25.585 1.00 0.00 +ATOM 173 C ALA 11 4.146 36.506 25.665 1.00 0.00 +ATOM 174 O ALA 11 5.108 37.285 25.635 1.00 0.00 +ATOM 175 N PHE 12 2.934 36.813 25.287 1.00 0.00 +ATOM 176 H PHE 12 2.265 36.059 25.349 1.00 0.00 +ATOM 177 CA PHE 12 2.482 38.106 24.744 1.00 0.00 +ATOM 178 HA PHE 12 3.065 38.325 23.849 1.00 0.00 +ATOM 179 CB PHE 12 1.002 38.123 24.378 1.00 0.00 +ATOM 180 2HB PHE 12 0.829 37.304 23.680 1.00 0.00 +ATOM 181 3HB PHE 12 0.413 37.960 25.281 1.00 0.00 +ATOM 182 CG PHE 12 0.463 39.353 23.734 1.00 0.00 +ATOM 183 CD1 PHE 12 0.534 39.540 22.365 1.00 0.00 +ATOM 184 HD1 PHE 12 0.982 38.751 21.762 1.00 0.00 +ATOM 185 CE1 PHE 12 0.050 40.703 21.750 1.00 0.00 +ATOM 186 HE1 PHE 12 0.091 40.862 20.672 1.00 0.00 +ATOM 187 CZ PHE 12 -0.506 41.686 22.584 1.00 0.00 +ATOM 188 HZ PHE 12 -0.882 42.591 22.107 1.00 0.00 +ATOM 189 CE2 PHE 12 -0.589 41.541 23.975 1.00 0.00 +ATOM 190 HE2 PHE 12 -1.010 42.321 24.609 1.00 0.00 +ATOM 191 CD2 PHE 12 -0.115 40.359 24.545 1.00 0.00 +ATOM 192 HD2 PHE 12 -0.188 40.205 25.622 1.00 0.00 +ATOM 193 C PHE 12 2.771 39.212 25.755 1.00 0.00 +ATOM 194 O PHE 12 3.341 40.248 25.376 1.00 0.00 +ATOM 195 N SER 13 2.398 38.968 27.017 1.00 0.00 +ATOM 196 H SER 13 1.885 38.138 27.277 1.00 0.00 +ATOM 197 CA SER 13 2.620 40.003 28.044 1.00 0.00 +ATOM 198 HA SER 13 2.126 40.927 27.742 1.00 0.00 +ATOM 199 CB SER 13 2.054 39.565 29.403 1.00 0.00 +ATOM 200 2HB SER 13 2.608 38.716 29.804 1.00 0.00 +ATOM 201 3HB SER 13 2.077 40.385 30.121 1.00 0.00 +ATOM 202 OG SER 13 0.694 39.178 29.164 1.00 0.00 +ATOM 203 HG SER 13 0.293 38.894 29.988 1.00 0.00 +ATOM 204 C SER 13 4.065 40.424 28.164 1.00 0.00 +ATOM 205 O SER 13 4.281 41.596 28.542 1.00 0.00 +ATOM 206 N LEU 14 5.017 39.537 27.863 1.00 0.00 +ATOM 207 H LEU 14 4.795 38.590 27.590 1.00 0.00 +ATOM 208 CA LEU 14 6.429 39.916 27.972 1.00 0.00 +ATOM 209 HA LEU 14 6.657 40.277 28.975 1.00 0.00 +ATOM 210 CB LEU 14 7.292 38.669 27.689 1.00 0.00 +ATOM 211 2HB LEU 14 7.234 38.075 28.601 1.00 0.00 +ATOM 212 3HB LEU 14 6.796 38.138 26.877 1.00 0.00 +ATOM 213 CG LEU 14 8.757 38.900 27.325 1.00 0.00 +ATOM 214 HG LEU 14 8.803 39.750 26.645 1.00 0.00 +ATOM 215 CD1 LEU 14 9.628 39.178 28.545 1.00 0.00 +ATOM 216 2HD1 LEU 14 9.583 38.328 29.226 1.00 0.00 +ATOM 217 3HD1 LEU 14 10.659 39.335 28.228 1.00 0.00 +ATOM 218 4HD1 LEU 14 9.266 40.071 29.055 1.00 0.00 +ATOM 219 CD2 LEU 14 9.288 37.653 26.611 1.00 0.00 +ATOM 220 2HD2 LEU 14 8.706 37.476 25.707 1.00 0.00 +ATOM 221 3HD2 LEU 14 10.334 37.804 26.345 1.00 0.00 +ATOM 222 4HD2 LEU 14 9.203 36.791 27.272 1.00 0.00 +ATOM 223 C LEU 14 6.760 41.054 26.994 1.00 0.00 +ATOM 224 O LEU 14 7.580 41.947 27.290 1.00 0.00 +ATOM 225 N PHE 15 6.091 41.007 25.852 1.00 0.00 +ATOM 226 H PHE 15 5.431 40.267 25.662 1.00 0.00 +ATOM 227 CA PHE 15 6.326 42.020 24.806 1.00 0.00 +ATOM 228 HA PHE 15 7.368 42.338 24.827 1.00 0.00 +ATOM 229 CB PHE 15 6.018 41.441 23.420 1.00 0.00 +ATOM 230 2HB PHE 15 5.039 40.963 23.445 1.00 0.00 +ATOM 231 3HB PHE 15 6.014 42.237 22.676 1.00 0.00 +ATOM 232 CG PHE 15 6.985 40.410 22.937 1.00 0.00 +ATOM 233 CD1 PHE 15 8.160 40.772 22.278 1.00 0.00 +ATOM 234 HD1 PHE 15 8.395 41.824 22.115 1.00 0.00 +ATOM 235 CE1 PHE 15 9.036 39.782 21.827 1.00 0.00 +ATOM 236 HE1 PHE 15 9.957 40.027 21.298 1.00 0.00 +ATOM 237 CZ PHE 15 8.705 38.449 22.071 1.00 0.00 +ATOM 238 HZ PHE 15 9.407 37.695 21.715 1.00 0.00 +ATOM 239 CE2 PHE 15 7.537 38.059 22.738 1.00 0.00 +ATOM 240 HE2 PHE 15 7.305 37.012 22.931 1.00 0.00 +ATOM 241 CD2 PHE 15 6.650 39.067 23.164 1.00 0.00 +ATOM 242 HD2 PHE 15 5.719 38.798 23.662 1.00 0.00 +ATOM 243 C PHE 15 5.501 43.313 24.966 1.00 0.00 +ATOM 244 O PHE 15 6.055 44.390 24.697 1.00 0.00 +ATOM 245 N ASP 16 4.266 43.121 25.376 1.00 0.00 +ATOM 246 H ASP 16 3.926 42.176 25.483 1.00 0.00 +ATOM 247 CA ASP 16 3.304 44.245 25.573 1.00 0.00 +ATOM 248 HA ASP 16 3.429 45.003 24.800 1.00 0.00 +ATOM 249 CB ASP 16 1.892 43.688 25.483 1.00 0.00 +ATOM 250 2HB ASP 16 1.810 43.330 24.457 1.00 0.00 +ATOM 251 3HB ASP 16 1.731 42.858 26.171 1.00 0.00 +ATOM 252 CG ASP 16 0.838 44.766 25.732 1.00 0.00 +ATOM 253 OD1 ASP 16 1.362 45.900 25.680 1.00 0.00 +ATOM 254 OD2 ASP 16 -0.327 44.468 26.038 1.00 0.00 +ATOM 255 C ASP 16 3.670 44.929 26.900 1.00 0.00 +ATOM 256 O ASP 16 2.889 44.743 27.823 1.00 0.00 +ATOM 257 N LYS 17 4.728 45.693 26.942 1.00 0.00 +ATOM 258 H LYS 17 5.219 45.736 26.061 1.00 0.00 +ATOM 259 CA LYS 17 5.293 46.400 28.082 1.00 0.00 +ATOM 260 HA LYS 17 5.588 45.646 28.812 1.00 0.00 +ATOM 261 CB LYS 17 6.503 47.292 27.783 1.00 0.00 +ATOM 262 2HB LYS 17 6.187 47.957 26.979 1.00 0.00 +ATOM 263 3HB LYS 17 6.671 47.873 28.689 1.00 0.00 +ATOM 264 CG LYS 17 7.799 46.588 27.382 1.00 0.00 +ATOM 265 2HG LYS 17 7.743 46.299 26.332 1.00 0.00 +ATOM 266 3HG LYS 17 8.639 47.267 27.527 1.00 0.00 +ATOM 267 CD LYS 17 7.997 45.345 28.241 1.00 0.00 +ATOM 268 2HD LYS 17 7.690 45.586 29.259 1.00 0.00 +ATOM 269 3HD LYS 17 7.357 44.556 27.846 1.00 0.00 +ATOM 270 CE LYS 17 9.432 44.873 28.246 1.00 0.00 +ATOM 271 2HE LYS 17 9.871 45.020 27.259 1.00 0.00 +ATOM 272 3HE LYS 17 10.002 45.437 28.985 1.00 0.00 +ATOM 273 NZ LYS 17 9.466 43.420 28.594 1.00 0.00 +ATOM 274 2HZ LYS 17 8.938 42.897 27.909 1.00 0.00 +ATOM 275 3HZ LYS 17 10.423 43.097 28.599 1.00 0.00 +ATOM 276 4HZ LYS 17 9.060 43.283 29.508 1.00 0.00 +ATOM 277 C LYS 17 4.294 47.280 28.828 1.00 0.00 +ATOM 278 O LYS 17 4.315 47.311 30.060 1.00 0.00 +ATOM 279 N ASP 18 3.444 47.960 28.072 1.00 0.00 +ATOM 280 H ASP 18 3.534 48.062 27.071 1.00 0.00 +ATOM 281 CA ASP 18 2.467 48.811 28.776 1.00 0.00 +ATOM 282 HA ASP 18 2.700 48.889 29.838 1.00 0.00 +ATOM 283 CB ASP 18 2.549 50.211 28.151 1.00 0.00 +ATOM 284 2HB ASP 18 2.107 50.957 28.812 1.00 0.00 +ATOM 285 3HB ASP 18 3.593 50.463 27.967 1.00 0.00 +ATOM 286 CG ASP 18 1.791 50.191 26.830 1.00 0.00 +ATOM 287 OD1 ASP 18 1.480 49.126 26.287 1.00 0.00 +ATOM 288 OD2 ASP 18 1.487 51.294 26.337 1.00 0.00 +ATOM 289 C ASP 18 1.114 48.178 28.881 1.00 0.00 +ATOM 290 O ASP 18 0.189 48.826 29.396 1.00 0.00 +ATOM 291 N GLY 19 0.901 46.928 28.470 1.00 0.00 +ATOM 292 H GLY 19 1.641 46.367 28.072 1.00 0.00 +ATOM 293 CA GLY 19 -0.417 46.341 28.589 1.00 0.00 +ATOM 294 2HA GLY 19 -0.276 45.315 28.251 1.00 0.00 +ATOM 295 3HA GLY 19 -0.608 46.346 29.662 1.00 0.00 +ATOM 296 C GLY 19 -1.603 46.932 27.878 1.00 0.00 +ATOM 297 O GLY 19 -2.725 46.782 28.403 1.00 0.00 +ATOM 298 N ASP 20 -1.454 47.546 26.710 1.00 0.00 +ATOM 299 H ASP 20 -0.528 47.774 26.378 1.00 0.00 +ATOM 300 CA ASP 20 -2.616 48.079 25.966 1.00 0.00 +ATOM 301 HA ASP 20 -3.450 48.268 26.641 1.00 0.00 +ATOM 302 CB ASP 20 -2.213 49.407 25.299 1.00 0.00 +ATOM 303 2HB ASP 20 -3.094 50.015 25.095 1.00 0.00 +ATOM 304 3HB ASP 20 -1.524 49.967 25.932 1.00 0.00 +ATOM 305 CG ASP 20 -1.522 49.054 23.983 1.00 0.00 +ATOM 306 OD1 ASP 20 -0.647 48.198 24.144 1.00 0.00 +ATOM 307 OD2 ASP 20 -1.796 49.554 22.920 1.00 0.00 +ATOM 308 C ASP 20 -3.219 47.054 25.040 1.00 0.00 +ATOM 309 O ASP 20 -4.213 47.333 24.351 1.00 0.00 +ATOM 310 N GLY 21 -2.631 45.860 24.931 1.00 0.00 +ATOM 311 H GLY 21 -1.794 45.647 25.454 1.00 0.00 +ATOM 312 CA GLY 21 -3.185 44.822 24.047 1.00 0.00 +ATOM 313 2HA GLY 21 -3.049 43.856 24.533 1.00 0.00 +ATOM 314 3HA GLY 21 -4.250 45.018 23.921 1.00 0.00 +ATOM 315 C GLY 21 -2.510 44.785 22.651 1.00 0.00 +ATOM 316 O GLY 21 -3.040 44.051 21.780 1.00 0.00 +ATOM 317 N THR 22 -1.468 45.522 22.517 1.00 0.00 +ATOM 318 H THR 22 -1.166 46.137 23.259 1.00 0.00 +ATOM 319 CA THR 22 -0.742 45.570 21.225 1.00 0.00 +ATOM 320 HA THR 22 -0.840 44.608 20.722 1.00 0.00 +ATOM 321 CB THR 22 -1.250 46.702 20.252 1.00 0.00 +ATOM 322 HB THR 22 -0.712 46.549 19.317 1.00 0.00 +ATOM 323 CG2 THR 22 -2.752 46.752 19.973 1.00 0.00 +ATOM 324 2HG2 THR 22 -3.291 46.905 20.908 1.00 0.00 +ATOM 325 3HG2 THR 22 -2.968 47.574 19.291 1.00 0.00 +ATOM 326 4HG2 THR 22 -3.070 45.812 19.521 1.00 0.00 +ATOM 327 OG1 THR 22 -0.824 47.960 20.889 1.00 0.00 +ATOM 328 HG1 THR 22 -1.101 48.703 20.348 1.00 0.00 +ATOM 329 C THR 22 0.732 45.703 21.494 1.00 0.00 +ATOM 330 O THR 22 1.230 46.259 22.472 1.00 0.00 +ATOM 331 N ILE 23 1.487 45.176 20.498 1.00 0.00 +ATOM 332 H ILE 23 1.049 44.712 19.715 1.00 0.00 +ATOM 333 CA ILE 23 2.948 45.226 20.545 1.00 0.00 +ATOM 334 HA ILE 23 3.293 45.676 21.476 1.00 0.00 +ATOM 335 CB ILE 23 3.631 43.828 20.356 1.00 0.00 +ATOM 336 HB ILE 23 3.421 43.430 19.363 1.00 0.00 +ATOM 337 CG2 ILE 23 5.170 44.038 20.518 1.00 0.00 +ATOM 338 2HG2 ILE 23 5.380 44.435 21.511 1.00 0.00 +ATOM 339 3HG2 ILE 23 5.683 43.084 20.393 1.00 0.00 +ATOM 340 4HG2 ILE 23 5.523 44.741 19.763 1.00 0.00 +ATOM 341 CG1 ILE 23 3.061 42.772 21.322 1.00 0.00 +ATOM 342 2HG1 ILE 23 3.499 42.960 22.302 1.00 0.00 +ATOM 343 3HG1 ILE 23 1.983 42.926 21.371 1.00 0.00 +ATOM 344 CD1 ILE 23 3.357 41.298 20.894 1.00 0.00 +ATOM 345 2HD1 ILE 23 4.435 41.143 20.846 1.00 0.00 +ATOM 346 3HD1 ILE 23 2.924 40.613 21.623 1.00 0.00 +ATOM 347 4HD1 ILE 23 2.919 41.109 19.914 1.00 0.00 +ATOM 348 C ILE 23 3.373 46.196 19.430 1.00 0.00 +ATOM 349 O ILE 23 2.968 46.058 18.283 1.00 0.00 +ATOM 350 N THR 24 4.130 47.187 19.784 1.00 0.00 +ATOM 351 H THR 24 4.458 47.211 20.739 1.00 0.00 +ATOM 352 CA THR 24 4.614 48.231 18.848 1.00 0.00 +ATOM 353 HA THR 24 4.442 48.636 17.851 1.00 0.00 +ATOM 354 CB THR 24 4.397 49.407 19.926 1.00 0.00 +ATOM 355 HB THR 24 3.698 49.069 20.691 1.00 0.00 +ATOM 356 CG2 THR 24 5.697 49.759 20.563 1.00 0.00 +ATOM 357 2HG2 THR 24 6.397 50.097 19.799 1.00 0.00 +ATOM 358 3HG2 THR 24 5.542 50.555 21.291 1.00 0.00 +ATOM 359 4HG2 THR 24 6.105 48.882 21.066 1.00 0.00 +ATOM 360 OG1 THR 24 3.328 50.261 19.465 1.00 0.00 +ATOM 361 HG1 THR 24 3.187 50.968 20.099 1.00 0.00 +ATOM 362 C THR 24 6.066 48.039 18.487 1.00 0.00 +ATOM 363 O THR 24 6.709 47.194 19.149 1.00 0.00 +ATOM 364 N THR 25 6.625 48.793 17.551 1.00 0.00 +ATOM 365 H THR 25 6.062 49.464 17.048 1.00 0.00 +ATOM 366 CA THR 25 8.042 48.661 17.186 1.00 0.00 +ATOM 367 HA THR 25 8.246 47.641 16.860 1.00 0.00 +ATOM 368 CB THR 25 8.475 49.654 16.036 1.00 0.00 +ATOM 369 HB THR 25 9.543 49.509 15.872 1.00 0.00 +ATOM 370 CG2 THR 25 7.730 49.451 14.729 1.00 0.00 +ATOM 371 2HG2 THR 25 6.662 49.596 14.893 1.00 0.00 +ATOM 372 3HG2 THR 25 8.085 50.171 13.992 1.00 0.00 +ATOM 373 4HG2 THR 25 7.907 48.440 14.363 1.00 0.00 +ATOM 374 OG1 THR 25 8.236 51.000 16.543 1.00 0.00 +ATOM 375 HG1 THR 25 8.486 51.643 15.875 1.00 0.00 +ATOM 376 C THR 25 8.972 48.898 18.370 1.00 0.00 +ATOM 377 O THR 25 10.010 48.216 18.477 1.00 0.00 +ATOM 378 N LYS 26 8.620 49.865 19.204 1.00 0.00 +ATOM 379 H LYS 26 7.772 50.375 19.002 1.00 0.00 +ATOM 380 CA LYS 26 9.395 50.247 20.386 1.00 0.00 +ATOM 381 HA LYS 26 10.431 50.372 20.071 1.00 0.00 +ATOM 382 CB LYS 26 8.937 51.528 21.076 1.00 0.00 +ATOM 383 2HB LYS 26 8.237 51.228 21.856 1.00 0.00 +ATOM 384 3HB LYS 26 9.823 51.969 21.533 1.00 0.00 +ATOM 385 CG LYS 26 8.271 52.555 20.162 1.00 0.00 +ATOM 386 2HG LYS 26 8.623 53.555 20.414 1.00 0.00 +ATOM 387 3HG LYS 26 8.515 52.336 19.122 1.00 0.00 +ATOM 388 CD LYS 26 6.755 52.484 20.356 1.00 0.00 +ATOM 389 2HD LYS 26 6.487 51.455 20.594 1.00 0.00 +ATOM 390 3HD LYS 26 6.485 53.132 21.190 1.00 0.00 +ATOM 391 CE LYS 26 6.009 52.925 19.112 1.00 0.00 +ATOM 392 2HE LYS 26 4.961 52.637 19.202 1.00 0.00 +ATOM 393 3HE LYS 26 6.081 54.008 19.017 1.00 0.00 +ATOM 394 NZ LYS 26 6.597 52.282 17.907 1.00 0.00 +ATOM 395 2HZ LYS 26 6.530 51.278 17.995 1.00 0.00 +ATOM 396 3HZ LYS 26 6.093 52.583 17.085 1.00 0.00 +ATOM 397 4HZ LYS 26 7.568 52.549 17.823 1.00 0.00 +ATOM 398 C LYS 26 9.359 49.163 21.449 1.00 0.00 +ATOM 399 O LYS 26 10.371 48.918 22.116 1.00 0.00 +ATOM 400 N GLU 27 8.220 48.516 21.601 1.00 0.00 +ATOM 401 H GLU 27 7.371 48.759 21.112 1.00 0.00 +ATOM 402 CA GLU 27 8.160 47.434 22.629 1.00 0.00 +ATOM 403 HA GLU 27 8.636 47.783 23.545 1.00 0.00 +ATOM 404 CB GLU 27 6.723 47.039 22.947 1.00 0.00 +ATOM 405 2HB GLU 27 6.208 46.894 21.997 1.00 0.00 +ATOM 406 3HB GLU 27 6.758 46.093 23.488 1.00 0.00 +ATOM 407 CG GLU 27 5.971 48.075 23.781 1.00 0.00 +ATOM 408 2HG GLU 27 6.472 48.039 24.748 1.00 0.00 +ATOM 409 3HG GLU 27 6.173 49.034 23.303 1.00 0.00 +ATOM 410 CD GLU 27 4.517 47.919 23.975 1.00 0.00 +ATOM 411 OE1 GLU 27 3.830 47.450 23.067 1.00 0.00 +ATOM 412 OE2 GLU 27 3.900 48.247 24.996 1.00 0.00 +ATOM 413 C GLU 27 8.991 46.269 22.136 1.00 0.00 +ATOM 414 O GLU 27 9.814 45.682 22.880 1.00 0.00 +ATOM 415 N LEU 28 8.798 45.896 20.886 1.00 0.00 +ATOM 416 H LEU 28 8.065 46.322 20.337 1.00 0.00 +ATOM 417 CA LEU 28 9.571 44.776 20.282 1.00 0.00 +ATOM 418 HA LEU 28 9.397 43.855 20.839 1.00 0.00 +ATOM 419 CB LEU 28 9.120 44.561 18.821 1.00 0.00 +ATOM 420 2HB LEU 28 8.083 44.229 18.866 1.00 0.00 +ATOM 421 3HB LEU 28 9.171 45.528 18.320 1.00 0.00 +ATOM 422 CG LEU 28 9.953 43.533 18.037 1.00 0.00 +ATOM 423 HG LEU 28 10.994 43.855 18.021 1.00 0.00 +ATOM 424 CD1 LEU 28 9.856 42.168 18.694 1.00 0.00 +ATOM 425 2HD1 LEU 28 8.815 41.845 18.710 1.00 0.00 +ATOM 426 3HD1 LEU 28 10.450 41.449 18.129 1.00 0.00 +ATOM 427 4HD1 LEU 28 10.233 42.228 19.715 1.00 0.00 +ATOM 428 CD2 LEU 28 9.355 43.529 16.621 1.00 0.00 +ATOM 429 2HD2 LEU 28 9.438 44.526 16.188 1.00 0.00 +ATOM 430 3HD2 LEU 28 9.898 42.817 15.999 1.00 0.00 +ATOM 431 4HD2 LEU 28 8.305 43.241 16.670 1.00 0.00 +ATOM 432 C LEU 28 11.036 45.115 20.443 1.00 0.00 +ATOM 433 O LEU 28 11.821 44.226 20.767 1.00 0.00 +ATOM 434 N GLY 29 11.399 46.370 20.252 1.00 0.00 +ATOM 435 H GLY 29 10.664 47.018 20.008 1.00 0.00 +ATOM 436 CA GLY 29 12.770 46.883 20.366 1.00 0.00 +ATOM 437 2HA GLY 29 13.394 46.374 19.631 1.00 0.00 +ATOM 438 3HA GLY 29 12.760 47.952 20.155 1.00 0.00 +ATOM 439 C GLY 29 13.356 46.657 21.755 1.00 0.00 +ATOM 440 O GLY 29 14.485 46.150 21.904 1.00 0.00 +ATOM 441 N THR 30 12.624 47.005 22.805 1.00 0.00 +ATOM 442 H THR 30 11.836 47.626 22.686 1.00 0.00 +ATOM 443 CA THR 30 13.153 46.797 24.169 1.00 0.00 +ATOM 444 HA THR 30 14.238 46.857 24.253 1.00 0.00 +ATOM 445 CB THR 30 12.510 47.726 25.272 1.00 0.00 +ATOM 446 HB THR 30 13.317 48.276 25.757 1.00 0.00 +ATOM 447 CG2 THR 30 11.505 48.704 24.702 1.00 0.00 +ATOM 448 2HG2 THR 30 10.698 48.155 24.217 1.00 0.00 +ATOM 449 3HG2 THR 30 11.096 49.316 25.506 1.00 0.00 +ATOM 450 4HG2 THR 30 11.996 49.346 23.971 1.00 0.00 +ATOM 451 OG1 THR 30 12.010 46.918 26.379 1.00 0.00 +ATOM 452 HG1 THR 30 11.621 47.491 27.044 1.00 0.00 +ATOM 453 C THR 30 13.268 45.312 24.446 1.00 0.00 +ATOM 454 O THR 30 14.269 44.943 25.120 1.00 0.00 +ATOM 455 N VAL 31 12.361 44.497 23.923 1.00 0.00 +ATOM 456 H VAL 31 11.498 44.793 23.489 1.00 0.00 +ATOM 457 CA VAL 31 12.557 43.050 24.184 1.00 0.00 +ATOM 458 HA VAL 31 12.822 42.865 25.225 1.00 0.00 +ATOM 459 CB VAL 31 11.356 42.183 23.826 1.00 0.00 +ATOM 460 HB VAL 31 11.076 42.395 22.794 1.00 0.00 +ATOM 461 CG1 VAL 31 11.666 40.694 23.973 1.00 0.00 +ATOM 462 2HG1 VAL 31 11.946 40.481 25.005 1.00 0.00 +ATOM 463 3HG1 VAL 31 10.784 40.111 23.708 1.00 0.00 +ATOM 464 4HG1 VAL 31 12.490 40.427 23.311 1.00 0.00 +ATOM 465 CG2 VAL 31 10.130 42.550 24.637 1.00 0.00 +ATOM 466 2HG2 VAL 31 9.867 43.591 24.448 1.00 0.00 +ATOM 467 3HG2 VAL 31 9.298 41.907 24.350 1.00 0.00 +ATOM 468 4HG2 VAL 31 10.342 42.416 25.698 1.00 0.00 +ATOM 469 C VAL 31 13.859 42.548 23.547 1.00 0.00 +ATOM 470 O VAL 31 14.644 41.851 24.241 1.00 0.00 +ATOM 471 N MET 32 14.089 42.856 22.295 1.00 0.00 +ATOM 472 H MET 32 13.374 43.346 21.777 1.00 0.00 +ATOM 473 CA MET 32 15.291 42.403 21.571 1.00 0.00 +ATOM 474 HA MET 32 15.357 41.318 21.650 1.00 0.00 +ATOM 475 CB MET 32 15.271 42.783 20.095 1.00 0.00 +ATOM 476 2HB MET 32 15.376 43.866 20.027 1.00 0.00 +ATOM 477 3HB MET 32 16.125 42.305 19.615 1.00 0.00 +ATOM 478 CG MET 32 14.010 42.360 19.406 1.00 0.00 +ATOM 479 2HG MET 32 13.152 42.716 19.976 1.00 0.00 +ATOM 480 3HG MET 32 13.985 42.791 18.405 1.00 0.00 +ATOM 481 SD MET 32 13.933 40.545 19.279 1.00 0.00 +ATOM 482 CE MET 32 14.898 40.274 17.785 1.00 0.00 +ATOM 483 2HE MET 32 15.907 40.660 17.929 1.00 0.00 +ATOM 484 3HE MET 32 14.945 39.206 17.571 1.00 0.00 +ATOM 485 4HE MET 32 14.427 40.791 16.949 1.00 0.00 +ATOM 486 C MET 32 16.574 42.876 22.235 1.00 0.00 +ATOM 487 O MET 32 17.509 42.058 22.382 1.00 0.00 +ATOM 488 N ARG 33 16.621 44.134 22.599 1.00 0.00 +ATOM 489 H ARG 33 15.843 44.728 22.349 1.00 0.00 +ATOM 490 CA ARG 33 17.784 44.748 23.248 1.00 0.00 +ATOM 491 HA ARG 33 18.673 44.590 22.638 1.00 0.00 +ATOM 492 CB ARG 33 17.570 46.244 23.418 1.00 0.00 +ATOM 493 2HB ARG 33 16.589 46.341 23.883 1.00 0.00 +ATOM 494 3HB ARG 33 18.338 46.564 24.122 1.00 0.00 +ATOM 495 CG ARG 33 17.629 47.108 22.183 1.00 0.00 +ATOM 496 2HG ARG 33 18.461 46.747 21.579 1.00 0.00 +ATOM 497 3HG ARG 33 16.695 46.957 21.642 1.00 0.00 +ATOM 498 CD ARG 33 17.810 48.548 22.459 1.00 0.00 +ATOM 499 2HD ARG 33 18.615 48.688 23.180 1.00 0.00 +ATOM 500 3HD ARG 33 18.054 49.074 21.536 1.00 0.00 +ATOM 501 NE ARG 33 16.577 49.120 23.014 1.00 0.00 +ATOM 502 HE ARG 33 16.430 49.164 24.012 1.00 0.00 +ATOM 503 CZ ARG 33 15.634 49.620 22.208 1.00 0.00 +ATOM 504 NH1 ARG 33 15.800 49.648 20.889 1.00 0.00 +ATOM 505 2HH1 ARG 33 16.651 49.287 20.482 1.00 0.00 +ATOM 506 3HH1 ARG 33 15.074 50.030 20.300 1.00 0.00 +ATOM 507 NH2 ARG 33 14.504 50.069 22.751 1.00 0.00 +ATOM 508 2HH2 ARG 33 14.376 50.026 23.752 1.00 0.00 +ATOM 509 3HH2 ARG 33 13.780 50.450 22.159 1.00 0.00 +ATOM 510 C ARG 33 18.127 44.071 24.577 1.00 0.00 +ATOM 511 O ARG 33 19.310 44.062 24.976 1.00 0.00 +ATOM 512 N SER 34 17.130 43.532 25.237 1.00 0.00 +ATOM 513 H SER 34 16.182 43.629 24.903 1.00 0.00 +ATOM 514 CA SER 34 17.351 42.851 26.531 1.00 0.00 +ATOM 515 HA SER 34 18.101 43.415 27.086 1.00 0.00 +ATOM 516 CB SER 34 16.109 42.734 27.380 1.00 0.00 +ATOM 517 2HB SER 34 16.408 42.539 28.410 1.00 0.00 +ATOM 518 3HB SER 34 15.564 43.677 27.332 1.00 0.00 +ATOM 519 OG SER 34 15.277 41.685 26.924 1.00 0.00 +ATOM 520 HG SER 34 14.496 41.632 27.479 1.00 0.00 +ATOM 521 C SER 34 17.960 41.476 26.233 1.00 0.00 +ATOM 522 O SER 34 18.483 40.814 27.143 1.00 0.00 +ATOM 523 N LEU 35 17.885 41.105 24.961 1.00 0.00 +ATOM 524 H LEU 35 17.370 41.674 24.304 1.00 0.00 +ATOM 525 CA LEU 35 18.426 39.820 24.495 1.00 0.00 +ATOM 526 HA LEU 35 18.545 39.131 25.331 1.00 0.00 +ATOM 527 CB LEU 35 17.456 39.202 23.487 1.00 0.00 +ATOM 528 2HB LEU 35 17.398 39.963 22.709 1.00 0.00 +ATOM 529 3HB LEU 35 17.971 38.324 23.097 1.00 0.00 +ATOM 530 CG LEU 35 16.059 38.816 23.920 1.00 0.00 +ATOM 531 HG LEU 35 15.546 39.714 24.264 1.00 0.00 +ATOM 532 CD1 LEU 35 15.269 38.185 22.783 1.00 0.00 +ATOM 533 2HD1 LEU 35 15.781 37.286 22.439 1.00 0.00 +ATOM 534 3HD1 LEU 35 14.271 37.922 23.135 1.00 0.00 +ATOM 535 4HD1 LEU 35 15.188 38.894 21.959 1.00 0.00 +ATOM 536 CD2 LEU 35 16.137 37.838 25.090 1.00 0.00 +ATOM 537 2HD2 LEU 35 16.657 38.309 25.924 1.00 0.00 +ATOM 538 3HD2 LEU 35 15.130 37.561 25.401 1.00 0.00 +ATOM 539 4HD2 LEU 35 16.680 36.945 24.782 1.00 0.00 +ATOM 540 C LEU 35 19.841 39.972 23.945 1.00 0.00 +ATOM 541 O LEU 35 20.410 38.948 23.530 1.00 0.00 +ATOM 542 N GLY 36 20.405 41.168 23.943 1.00 0.00 +ATOM 543 H GLY 36 19.906 41.972 24.298 1.00 0.00 +ATOM 544 CA GLY 36 21.774 41.366 23.425 1.00 0.00 +ATOM 545 2HA GLY 36 22.224 42.207 23.953 1.00 0.00 +ATOM 546 3HA GLY 36 22.351 40.463 23.623 1.00 0.00 +ATOM 547 C GLY 36 21.797 41.652 21.924 1.00 0.00 +ATOM 548 O GLY 36 22.816 41.594 21.213 1.00 0.00 +ATOM 549 N GLN 37 20.638 42.015 21.427 1.00 0.00 +ATOM 550 H GLN 37 19.848 42.100 22.051 1.00 0.00 +ATOM 551 CA GLN 37 20.442 42.345 19.998 1.00 0.00 +ATOM 552 HA GLN 37 21.354 42.211 19.416 1.00 0.00 +ATOM 553 CB GLN 37 19.403 41.374 19.495 1.00 0.00 +ATOM 554 2HB GLN 37 19.394 40.602 20.265 1.00 0.00 +ATOM 555 3HB GLN 37 18.480 41.951 19.549 1.00 0.00 +ATOM 556 CG GLN 37 19.511 40.733 18.149 1.00 0.00 +ATOM 557 2HG GLN 37 18.881 41.265 17.436 1.00 0.00 +ATOM 558 3HG GLN 37 20.538 40.717 17.785 1.00 0.00 +ATOM 559 CD GLN 37 19.014 39.301 18.263 1.00 0.00 +ATOM 560 OE1 GLN 37 18.387 38.761 17.367 1.00 0.00 +ATOM 561 NE2 GLN 37 19.300 38.714 19.428 1.00 0.00 +ATOM 562 2HE2 GLN 37 19.009 37.761 19.595 1.00 0.00 +ATOM 563 3HE2 GLN 37 19.806 39.225 20.137 1.00 0.00 +ATOM 564 C GLN 37 19.920 43.775 19.921 1.00 0.00 +ATOM 565 O GLN 37 18.896 44.034 20.578 1.00 0.00 +ATOM 566 N ASN 38 20.600 44.625 19.179 1.00 0.00 +ATOM 567 H ASN 38 21.512 44.385 18.818 1.00 0.00 +ATOM 568 CA ASN 38 20.142 46.026 19.052 1.00 0.00 +ATOM 569 HA ASN 38 19.172 46.149 19.534 1.00 0.00 +ATOM 570 CB ASN 38 21.138 46.955 19.722 1.00 0.00 +ATOM 571 2HB ASN 38 22.101 46.824 19.229 1.00 0.00 +ATOM 572 3HB ASN 38 20.769 47.964 19.536 1.00 0.00 +ATOM 573 CG ASN 38 21.331 46.776 21.220 1.00 0.00 +ATOM 574 OD1 ASN 38 21.697 45.729 21.775 1.00 0.00 +ATOM 575 ND2 ASN 38 21.116 47.842 22.006 1.00 0.00 +ATOM 576 2HD2 ASN 38 21.234 47.761 23.006 1.00 0.00 +ATOM 577 3HD2 ASN 38 20.837 48.721 21.594 1.00 0.00 +ATOM 578 C ASN 38 19.797 46.268 17.576 1.00 0.00 +ATOM 579 O ASN 38 20.572 46.811 16.765 1.00 0.00 +ATOM 580 N PRO 39 18.587 45.850 17.223 1.00 0.00 +ATOM 581 CD PRO 39 17.583 45.217 18.091 1.00 0.00 +ATOM 582 2HD PRO 39 17.477 45.811 18.999 1.00 0.00 +ATOM 583 3HD PRO 39 17.923 44.214 18.351 1.00 0.00 +ATOM 584 CG PRO 39 16.311 45.200 17.250 1.00 0.00 +ATOM 585 2HG PRO 39 15.712 46.084 17.470 1.00 0.00 +ATOM 586 3HG PRO 39 15.732 44.304 17.476 1.00 0.00 +ATOM 587 CB PRO 39 16.778 45.193 15.807 1.00 0.00 +ATOM 588 2HB PRO 39 16.040 45.707 15.191 1.00 0.00 +ATOM 589 3HB PRO 39 16.978 44.207 15.387 1.00 0.00 +ATOM 590 CA PRO 39 18.069 46.009 15.859 1.00 0.00 +ATOM 591 HA PRO 39 18.799 45.619 15.149 1.00 0.00 +ATOM 592 C PRO 39 17.816 47.480 15.568 1.00 0.00 +ATOM 593 O PRO 39 17.657 48.313 16.486 1.00 0.00 +ATOM 594 N THR 40 17.786 47.780 14.276 1.00 0.00 +ATOM 595 H THR 40 17.973 47.089 13.563 1.00 0.00 +ATOM 596 CA THR 40 17.541 49.173 13.853 1.00 0.00 +ATOM 597 HA THR 40 17.868 49.870 14.624 1.00 0.00 +ATOM 598 CB THR 40 18.321 49.490 12.526 1.00 0.00 +ATOM 599 HB THR 40 18.176 50.552 12.326 1.00 0.00 +ATOM 600 CG2 THR 40 19.820 49.177 12.561 1.00 0.00 +ATOM 601 2HG2 THR 40 19.965 48.115 12.760 1.00 0.00 +ATOM 602 3HG2 THR 40 20.267 49.430 11.600 1.00 0.00 +ATOM 603 4HG2 THR 40 20.296 49.762 13.348 1.00 0.00 +ATOM 604 OG1 THR 40 17.668 48.675 11.496 1.00 0.00 +ATOM 605 HG1 THR 40 18.099 48.822 10.651 1.00 0.00 +ATOM 606 C THR 40 16.027 49.337 13.701 1.00 0.00 +ATOM 607 O THR 40 15.334 48.317 13.644 1.00 0.00 +ATOM 608 N GLU 41 15.558 50.570 13.614 1.00 0.00 +ATOM 609 H GLU 41 16.157 51.371 13.755 1.00 0.00 +ATOM 610 CA GLU 41 14.113 50.802 13.422 1.00 0.00 +ATOM 611 HA GLU 41 13.563 50.324 14.232 1.00 0.00 +ATOM 612 CB GLU 41 13.777 52.287 13.415 1.00 0.00 +ATOM 613 2HB GLU 41 14.285 52.681 14.296 1.00 0.00 +ATOM 614 3HB GLU 41 14.262 52.667 12.516 1.00 0.00 +ATOM 615 CG GLU 41 12.330 52.725 13.430 1.00 0.00 +ATOM 616 2HG GLU 41 12.387 53.772 13.133 1.00 0.00 +ATOM 617 3HG GLU 41 11.910 52.138 12.613 1.00 0.00 +ATOM 618 CD GLU 41 11.457 52.597 14.634 1.00 0.00 +ATOM 619 OE1 GLU 41 12.059 52.647 15.735 1.00 0.00 +ATOM 620 OE2 GLU 41 10.234 52.468 14.557 1.00 0.00 +ATOM 621 C GLU 41 13.674 50.087 12.148 1.00 0.00 +ATOM 622 O GLU 41 12.604 49.451 12.118 1.00 0.00 +ATOM 623 N ALA 42 14.472 50.099 11.093 1.00 0.00 +ATOM 624 H ALA 42 15.325 50.638 11.140 1.00 0.00 +ATOM 625 CA ALA 42 14.141 49.427 9.828 1.00 0.00 +ATOM 626 HA ALA 42 13.224 49.885 9.458 1.00 0.00 +ATOM 627 CB ALA 42 15.248 49.641 8.791 1.00 0.00 +ATOM 628 2HB ALA 42 16.171 49.180 9.143 1.00 0.00 +ATOM 629 3HB ALA 42 14.953 49.186 7.845 1.00 0.00 +ATOM 630 4HB ALA 42 15.409 50.709 8.646 1.00 0.00 +ATOM 631 C ALA 42 13.881 47.943 9.998 1.00 0.00 +ATOM 632 O ALA 42 12.939 47.338 9.458 1.00 0.00 +ATOM 633 N GLU 43 14.771 47.307 10.752 1.00 0.00 +ATOM 634 H GLU 43 15.565 47.804 11.129 1.00 0.00 +ATOM 635 CA GLU 43 14.658 45.869 11.023 1.00 0.00 +ATOM 636 HA GLU 43 14.499 45.347 10.079 1.00 0.00 +ATOM 637 CB GLU 43 15.904 45.297 11.693 1.00 0.00 +ATOM 638 2HB GLU 43 16.175 45.980 12.498 1.00 0.00 +ATOM 639 3HB GLU 43 15.624 44.332 12.115 1.00 0.00 +ATOM 640 CG GLU 43 17.102 45.115 10.752 1.00 0.00 +ATOM 641 2HG GLU 43 16.949 44.128 10.316 1.00 0.00 +ATOM 642 3HG GLU 43 17.030 45.872 9.971 1.00 0.00 +ATOM 643 CD GLU 43 18.461 45.177 11.384 1.00 0.00 +ATOM 644 OE1 GLU 43 18.727 45.739 12.437 1.00 0.00 +ATOM 645 OE2 GLU 43 19.328 44.616 10.672 1.00 0.00 +ATOM 646 C GLU 43 13.432 45.643 11.912 1.00 0.00 +ATOM 647 O GLU 43 12.753 44.655 11.678 1.00 0.00 +ATOM 648 N LEU 44 13.181 46.544 12.845 1.00 0.00 +ATOM 649 H LEU 44 13.840 47.295 12.995 1.00 0.00 +ATOM 650 CA LEU 44 12.024 46.429 13.766 1.00 0.00 +ATOM 651 HA LEU 44 12.017 45.448 14.242 1.00 0.00 +ATOM 652 CB LEU 44 12.125 47.492 14.846 1.00 0.00 +ATOM 653 2HB LEU 44 12.930 48.095 14.427 1.00 0.00 +ATOM 654 3HB LEU 44 11.187 48.043 14.781 1.00 0.00 +ATOM 655 CG LEU 44 12.428 47.183 16.295 1.00 0.00 +ATOM 656 HG LEU 44 11.491 47.287 16.841 1.00 0.00 +ATOM 657 CD1 LEU 44 13.007 45.806 16.543 1.00 0.00 +ATOM 658 2HD1 LEU 44 13.945 45.702 15.997 1.00 0.00 +ATOM 659 3HD1 LEU 44 13.191 45.675 17.609 1.00 0.00 +ATOM 660 4HD1 LEU 44 12.302 45.048 16.201 1.00 0.00 +ATOM 661 CD2 LEU 44 13.373 48.247 16.860 1.00 0.00 +ATOM 662 2HD2 LEU 44 12.901 49.227 16.790 1.00 0.00 +ATOM 663 3HD2 LEU 44 13.590 48.023 17.904 1.00 0.00 +ATOM 664 4HD2 LEU 44 14.301 48.250 16.289 1.00 0.00 +ATOM 665 C LEU 44 10.755 46.492 12.915 1.00 0.00 +ATOM 666 O LEU 44 9.849 45.688 13.089 1.00 0.00 +ATOM 667 N GLN 45 10.717 47.363 11.909 1.00 0.00 +ATOM 668 H GLN 45 11.437 48.065 11.814 1.00 0.00 +ATOM 669 CA GLN 45 9.529 47.460 11.046 1.00 0.00 +ATOM 670 HA GLN 45 8.619 47.474 11.645 1.00 0.00 +ATOM 671 CB GLN 45 9.607 48.764 10.244 1.00 0.00 +ATOM 672 2HB GLN 45 9.868 49.582 10.915 1.00 0.00 +ATOM 673 3HB GLN 45 10.374 48.666 9.476 1.00 0.00 +ATOM 674 CG GLN 45 8.265 49.056 9.587 1.00 0.00 +ATOM 675 2HG GLN 45 8.382 49.905 8.913 1.00 0.00 +ATOM 676 3HG GLN 45 7.936 48.185 9.020 1.00 0.00 +ATOM 677 CD GLN 45 7.204 49.395 10.612 1.00 0.00 +ATOM 678 OE1 GLN 45 6.141 48.787 10.645 1.00 0.00 +ATOM 679 NE2 GLN 45 7.530 50.394 11.434 1.00 0.00 +ATOM 680 2HE2 GLN 45 6.881 50.687 12.150 1.00 0.00 +ATOM 681 3HE2 GLN 45 8.425 50.852 11.337 1.00 0.00 +ATOM 682 C GLN 45 9.283 46.208 10.224 1.00 0.00 +ATOM 683 O GLN 45 8.121 45.751 10.085 1.00 0.00 +ATOM 684 N ASP 46 10.320 45.584 9.662 1.00 0.00 +ATOM 685 H ASP 46 11.235 46.006 9.730 1.00 0.00 +ATOM 686 CA ASP 46 10.179 44.341 8.880 1.00 0.00 +ATOM 687 HA ASP 46 9.448 44.487 8.085 1.00 0.00 +ATOM 688 CB ASP 46 11.518 43.946 8.248 1.00 0.00 +ATOM 689 2HB ASP 46 12.315 44.114 8.972 1.00 0.00 +ATOM 690 3HB ASP 46 11.479 42.888 7.991 1.00 0.00 +ATOM 691 CG ASP 46 11.792 44.763 6.994 1.00 0.00 +ATOM 692 OD1 ASP 46 10.900 45.179 6.250 1.00 0.00 +ATOM 693 OD2 ASP 46 13.003 44.962 6.817 1.00 0.00 +ATOM 694 C ASP 46 9.629 43.199 9.746 1.00 0.00 +ATOM 695 O ASP 46 8.795 42.418 9.293 1.00 0.00 +ATOM 696 N MET 47 10.105 43.139 10.978 1.00 0.00 +ATOM 697 H MET 47 10.871 43.725 11.276 1.00 0.00 +ATOM 698 CA MET 47 9.613 42.106 11.907 1.00 0.00 +ATOM 699 HA MET 47 9.711 41.125 11.443 1.00 0.00 +ATOM 700 CB MET 47 10.404 42.111 13.206 1.00 0.00 +ATOM 701 2HB MET 47 10.211 43.055 13.716 1.00 0.00 +ATOM 702 3HB MET 47 10.047 41.286 13.823 1.00 0.00 +ATOM 703 CG MET 47 11.882 41.960 12.974 1.00 0.00 +ATOM 704 2HG MET 47 12.077 41.163 12.257 1.00 0.00 +ATOM 705 3HG MET 47 12.308 42.893 12.605 1.00 0.00 +ATOM 706 SD MET 47 12.662 41.534 14.575 1.00 0.00 +ATOM 707 CE MET 47 14.268 42.304 14.343 1.00 0.00 +ATOM 708 2HE MET 47 14.139 43.374 14.182 1.00 0.00 +ATOM 709 3HE MET 47 14.881 42.142 15.230 1.00 0.00 +ATOM 710 4HE MET 47 14.761 41.863 13.476 1.00 0.00 +ATOM 711 C MET 47 8.117 42.253 12.128 1.00 0.00 +ATOM 712 O MET 47 7.376 41.226 12.098 1.00 0.00 +ATOM 713 N ILE 48 7.636 43.455 12.372 1.00 0.00 +ATOM 714 H ILE 48 8.276 44.231 12.466 1.00 0.00 +ATOM 715 CA ILE 48 6.206 43.697 12.614 1.00 0.00 +ATOM 716 HA ILE 48 5.709 42.975 13.261 1.00 0.00 +ATOM 717 CB ILE 48 6.011 45.145 13.198 1.00 0.00 +ATOM 718 HB ILE 48 6.726 45.821 12.729 1.00 0.00 +ATOM 719 CG2 ILE 48 4.573 45.640 12.915 1.00 0.00 +ATOM 720 2HG2 ILE 48 3.857 44.965 13.384 1.00 0.00 +ATOM 721 3HG2 ILE 48 4.447 46.643 13.323 1.00 0.00 +ATOM 722 4HG2 ILE 48 4.401 45.661 11.839 1.00 0.00 +ATOM 723 CG1 ILE 48 6.451 45.096 14.682 1.00 0.00 +ATOM 724 2HG1 ILE 48 6.566 44.040 14.927 1.00 0.00 +ATOM 725 3HG1 ILE 48 7.424 45.586 14.724 1.00 0.00 +ATOM 726 CD1 ILE 48 5.499 45.757 15.695 1.00 0.00 +ATOM 727 2HD1 ILE 48 4.526 45.267 15.654 1.00 0.00 +ATOM 728 3HD1 ILE 48 5.912 45.660 16.699 1.00 0.00 +ATOM 729 4HD1 ILE 48 5.384 46.813 15.451 1.00 0.00 +ATOM 730 C ILE 48 5.402 43.465 11.344 1.00 0.00 +ATOM 731 O ILE 48 4.348 42.828 11.327 1.00 0.00 +ATOM 732 N ASN 49 5.949 43.935 10.232 1.00 0.00 +ATOM 733 H ASN 49 6.816 44.451 10.272 1.00 0.00 +ATOM 734 CA ASN 49 5.295 43.775 8.930 1.00 0.00 +ATOM 735 HA ASN 49 4.350 44.318 8.955 1.00 0.00 +ATOM 736 CB ASN 49 6.131 44.298 7.750 1.00 0.00 +ATOM 737 2HB ASN 49 7.177 44.040 7.914 1.00 0.00 +ATOM 738 3HB ASN 49 5.792 43.861 6.810 1.00 0.00 +ATOM 739 CG ASN 49 6.012 45.816 7.653 1.00 0.00 +ATOM 740 OD1 ASN 49 6.704 46.424 6.834 1.00 0.00 +ATOM 741 ND2 ASN 49 5.155 46.325 8.517 1.00 0.00 +ATOM 742 2HD2 ASN 49 4.998 47.322 8.540 1.00 0.00 +ATOM 743 3HD2 ASN 49 4.660 45.715 9.152 1.00 0.00 +ATOM 744 C ASN 49 4.944 42.313 8.654 1.00 0.00 +ATOM 745 O ASN 49 3.850 41.993 8.201 1.00 0.00 +ATOM 746 N GLU 50 5.899 41.451 8.898 1.00 0.00 +ATOM 747 H GLU 50 6.807 41.753 9.223 1.00 0.00 +ATOM 748 CA GLU 50 5.680 40.017 8.679 1.00 0.00 +ATOM 749 HA GLU 50 5.480 39.795 7.631 1.00 0.00 +ATOM 750 CB GLU 50 6.980 39.306 9.092 1.00 0.00 +ATOM 751 2HB GLU 50 7.749 39.784 8.485 1.00 0.00 +ATOM 752 3HB GLU 50 7.116 39.586 10.136 1.00 0.00 +ATOM 753 CG GLU 50 7.091 37.803 8.955 1.00 0.00 +ATOM 754 2HG GLU 50 6.208 37.390 9.443 1.00 0.00 +ATOM 755 3HG GLU 50 7.043 37.599 7.885 1.00 0.00 +ATOM 756 CD GLU 50 8.324 37.167 9.530 1.00 0.00 +ATOM 757 OE1 GLU 50 9.213 38.003 9.794 1.00 0.00 +ATOM 758 OE2 GLU 50 8.439 35.960 9.721 1.00 0.00 +ATOM 759 C GLU 50 4.520 39.397 9.443 1.00 0.00 +ATOM 760 O GLU 50 3.896 38.441 8.950 1.00 0.00 +ATOM 761 N VAL 51 4.220 39.902 10.627 1.00 0.00 +ATOM 762 H VAL 51 4.802 40.655 10.964 1.00 0.00 +ATOM 763 CA VAL 51 3.156 39.398 11.506 1.00 0.00 +ATOM 764 HA VAL 51 2.759 38.424 11.220 1.00 0.00 +ATOM 765 CB VAL 51 3.707 39.303 12.952 1.00 0.00 +ATOM 766 HB VAL 51 3.064 38.638 13.529 1.00 0.00 +ATOM 767 CG1 VAL 51 5.122 38.766 12.957 1.00 0.00 +ATOM 768 2HG1 VAL 51 5.765 39.431 12.380 1.00 0.00 +ATOM 769 3HG1 VAL 51 5.486 38.709 13.983 1.00 0.00 +ATOM 770 4HG1 VAL 51 5.135 37.771 12.511 1.00 0.00 +ATOM 771 CG2 VAL 51 3.649 40.601 13.714 1.00 0.00 +ATOM 772 2HG2 VAL 51 2.614 40.935 13.785 1.00 0.00 +ATOM 773 3HG2 VAL 51 4.052 40.453 14.716 1.00 0.00 +ATOM 774 4HG2 VAL 51 4.239 41.355 13.193 1.00 0.00 +ATOM 775 C VAL 51 1.880 40.207 11.501 1.00 0.00 +ATOM 776 O VAL 51 0.810 39.722 11.892 1.00 0.00 +ATOM 777 N ASP 52 1.965 41.461 11.075 1.00 0.00 +ATOM 778 H ASP 52 2.852 41.884 10.844 1.00 0.00 +ATOM 779 CA ASP 52 0.738 42.329 11.068 1.00 0.00 +ATOM 780 HA ASP 52 0.068 42.152 11.910 1.00 0.00 +ATOM 781 CB ASP 52 1.338 43.730 11.207 1.00 0.00 +ATOM 782 2HB ASP 52 1.897 43.743 12.143 1.00 0.00 +ATOM 783 3HB ASP 52 2.016 43.930 10.377 1.00 0.00 +ATOM 784 CG ASP 52 0.256 44.800 11.247 1.00 0.00 +ATOM 785 OD1 ASP 52 -0.834 44.378 11.658 1.00 0.00 +ATOM 786 OD2 ASP 52 0.621 45.908 10.829 1.00 0.00 +ATOM 787 C ASP 52 -0.171 42.108 9.888 1.00 0.00 +ATOM 788 O ASP 52 -0.065 42.685 8.791 1.00 0.00 +ATOM 789 N ALA 53 -1.135 41.207 10.062 1.00 0.00 +ATOM 790 H ALA 53 -1.093 40.678 10.922 1.00 0.00 +ATOM 791 CA ALA 53 -2.114 40.819 9.062 1.00 0.00 +ATOM 792 HA ALA 53 -1.500 40.571 8.196 1.00 0.00 +ATOM 793 CB ALA 53 -2.829 39.552 9.532 1.00 0.00 +ATOM 794 2HB ALA 53 -3.455 39.786 10.393 1.00 0.00 +ATOM 795 3HB ALA 53 -3.451 39.165 8.725 1.00 0.00 +ATOM 796 4HB ALA 53 -2.091 38.801 9.814 1.00 0.00 +ATOM 797 C ALA 53 -3.085 41.892 8.609 1.00 0.00 +ATOM 798 O ALA 53 -3.364 41.876 7.392 1.00 0.00 +ATOM 799 N ASP 54 -3.542 42.783 9.458 1.00 0.00 +ATOM 800 H ASP 54 -3.252 42.688 10.421 1.00 0.00 +ATOM 801 CA ASP 54 -4.498 43.838 9.122 1.00 0.00 +ATOM 802 HA ASP 54 -5.048 43.566 8.221 1.00 0.00 +ATOM 803 CB ASP 54 -5.501 44.035 10.269 1.00 0.00 +ATOM 804 2HB ASP 54 -6.220 44.762 9.892 1.00 0.00 +ATOM 805 3HB ASP 54 -6.010 43.092 10.467 1.00 0.00 +ATOM 806 CG ASP 54 -4.887 44.551 11.543 1.00 0.00 +ATOM 807 OD1 ASP 54 -3.669 44.751 11.695 1.00 0.00 +ATOM 808 OD2 ASP 54 -5.642 44.742 12.521 1.00 0.00 +ATOM 809 C ASP 54 -3.865 45.184 8.763 1.00 0.00 +ATOM 810 O ASP 54 -4.609 46.155 8.577 1.00 0.00 +ATOM 811 N GLY 55 -2.563 45.224 8.731 1.00 0.00 +ATOM 812 H GLY 55 -2.117 44.350 8.968 1.00 0.00 +ATOM 813 CA GLY 55 -1.733 46.342 8.405 1.00 0.00 +ATOM 814 2HA GLY 55 -0.706 46.007 8.553 1.00 0.00 +ATOM 815 3HA GLY 55 -1.901 46.542 7.347 1.00 0.00 +ATOM 816 C GLY 55 -1.950 47.607 9.181 1.00 0.00 +ATOM 817 O GLY 55 -1.666 48.677 8.614 1.00 0.00 +ATOM 818 N ASN 56 -2.382 47.482 10.428 1.00 0.00 +ATOM 819 H ASN 56 -2.708 46.580 10.744 1.00 0.00 +ATOM 820 CA ASN 56 -2.608 48.645 11.292 1.00 0.00 +ATOM 821 HA ASN 56 -2.811 49.508 10.658 1.00 0.00 +ATOM 822 CB ASN 56 -3.772 48.467 12.260 1.00 0.00 +ATOM 823 2HB ASN 56 -4.073 49.448 12.627 1.00 0.00 +ATOM 824 3HB ASN 56 -4.614 47.996 11.752 1.00 0.00 +ATOM 825 CG ASN 56 -3.377 47.606 13.445 1.00 0.00 +ATOM 826 OD1 ASN 56 -2.429 46.793 13.325 1.00 0.00 +ATOM 827 ND2 ASN 56 -4.074 47.746 14.552 1.00 0.00 +ATOM 828 2HD2 ASN 56 -3.843 47.191 15.364 1.00 0.00 +ATOM 829 3HD2 ASN 56 -4.837 48.407 14.585 1.00 0.00 +ATOM 830 C ASN 56 -1.325 49.102 11.956 1.00 0.00 +ATOM 831 O ASN 56 -1.383 50.118 12.688 1.00 0.00 +ATOM 832 N GLY 57 -0.224 48.406 11.780 1.00 0.00 +ATOM 833 H GLY 57 -0.267 47.558 11.233 1.00 0.00 +ATOM 834 CA GLY 57 1.053 48.800 12.337 1.00 0.00 +ATOM 835 2HA GLY 57 1.789 48.512 11.587 1.00 0.00 +ATOM 836 3HA GLY 57 1.009 49.887 12.404 1.00 0.00 +ATOM 837 C GLY 57 1.474 48.240 13.681 1.00 0.00 +ATOM 838 O GLY 57 2.604 48.563 14.089 1.00 0.00 +ATOM 839 N THR 58 0.599 47.451 14.306 1.00 0.00 +ATOM 840 H THR 58 -0.294 47.196 13.909 1.00 0.00 +ATOM 841 CA THR 58 0.964 46.893 15.618 1.00 0.00 +ATOM 842 HA THR 58 2.043 46.984 15.739 1.00 0.00 +ATOM 843 CB THR 58 0.256 47.655 16.807 1.00 0.00 +ATOM 844 HB THR 58 0.498 47.105 17.716 1.00 0.00 +ATOM 845 CG2 THR 58 0.663 49.129 16.976 1.00 0.00 +ATOM 846 2HG2 THR 58 0.421 49.680 16.067 1.00 0.00 +ATOM 847 3HG2 THR 58 0.122 49.562 17.818 1.00 0.00 +ATOM 848 4HG2 THR 58 1.735 49.191 17.163 1.00 0.00 +ATOM 849 OG1 THR 58 -1.157 47.624 16.526 1.00 0.00 +ATOM 850 HG1 THR 58 -1.632 48.078 17.226 1.00 0.00 +ATOM 851 C THR 58 0.452 45.439 15.558 1.00 0.00 +ATOM 852 O THR 58 -0.391 45.099 14.724 1.00 0.00 +ATOM 853 N ILE 59 0.994 44.734 16.558 1.00 0.00 +ATOM 854 H ILE 59 1.816 44.983 17.089 1.00 0.00 +ATOM 855 CA ILE 59 0.513 43.331 16.621 1.00 0.00 +ATOM 856 HA ILE 59 -0.382 43.024 16.079 1.00 0.00 +ATOM 857 CB ILE 59 1.652 42.318 16.352 1.00 0.00 +ATOM 858 HB ILE 59 1.319 41.785 15.462 1.00 0.00 +ATOM 859 CG2 ILE 59 3.094 42.803 16.148 1.00 0.00 +ATOM 860 2HG2 ILE 59 3.428 43.336 17.038 1.00 0.00 +ATOM 861 3HG2 ILE 59 3.745 41.946 15.973 1.00 0.00 +ATOM 862 4HG2 ILE 59 3.135 43.471 15.288 1.00 0.00 +ATOM 863 CG1 ILE 59 1.563 41.066 17.280 1.00 0.00 +ATOM 864 2HG1 ILE 59 2.549 40.607 17.350 1.00 0.00 +ATOM 865 3HG1 ILE 59 1.239 41.383 18.271 1.00 0.00 +ATOM 866 CD1 ILE 59 0.556 40.040 16.713 1.00 0.00 +ATOM 867 2HD1 ILE 59 0.879 39.722 15.722 1.00 0.00 +ATOM 868 3HD1 ILE 59 0.508 39.174 17.374 1.00 0.00 +ATOM 869 4HD1 ILE 59 -0.430 40.499 16.643 1.00 0.00 +ATOM 870 C ILE 59 -0.367 43.200 17.872 1.00 0.00 +ATOM 871 O ILE 59 0.015 43.642 18.955 1.00 0.00 +ATOM 872 N ASP 60 -1.499 42.592 17.643 1.00 0.00 +ATOM 873 H ASP 60 -1.711 42.373 16.680 1.00 0.00 +ATOM 874 CA ASP 60 -2.517 42.309 18.661 1.00 0.00 +ATOM 875 HA ASP 60 -2.261 42.883 19.552 1.00 0.00 +ATOM 876 CB ASP 60 -3.929 42.651 18.256 1.00 0.00 +ATOM 877 2HB ASP 60 -4.559 42.463 19.125 1.00 0.00 +ATOM 878 3HB ASP 60 -3.877 43.724 18.071 1.00 0.00 +ATOM 879 CG ASP 60 -4.516 41.964 17.054 1.00 0.00 +ATOM 880 OD1 ASP 60 -4.024 40.917 16.573 1.00 0.00 +ATOM 881 OD2 ASP 60 -5.554 42.440 16.561 1.00 0.00 +ATOM 882 C ASP 60 -2.365 40.817 19.055 1.00 0.00 +ATOM 883 O ASP 60 -1.551 40.126 18.437 1.00 0.00 +ATOM 884 N PHE 61 -3.115 40.401 20.058 1.00 0.00 +ATOM 885 H PHE 61 -3.651 41.049 20.618 1.00 0.00 +ATOM 886 CA PHE 61 -3.021 38.984 20.513 1.00 0.00 +ATOM 887 HA PHE 61 -1.985 38.728 20.738 1.00 0.00 +ATOM 888 CB PHE 61 -3.862 38.793 21.787 1.00 0.00 +ATOM 889 2HB PHE 61 -3.554 39.492 22.565 1.00 0.00 +ATOM 890 3HB PHE 61 -4.931 38.904 21.603 1.00 0.00 +ATOM 891 CG PHE 61 -3.661 37.402 22.350 1.00 0.00 +ATOM 892 CD1 PHE 61 -2.395 36.996 22.758 1.00 0.00 +ATOM 893 HD1 PHE 61 -1.539 37.668 22.703 1.00 0.00 +ATOM 894 CE1 PHE 61 -2.232 35.691 23.248 1.00 0.00 +ATOM 895 HE1 PHE 61 -1.256 35.329 23.571 1.00 0.00 +ATOM 896 CZ PHE 61 -3.348 34.850 23.318 1.00 0.00 +ATOM 897 HZ PHE 61 -3.191 33.847 23.715 1.00 0.00 +ATOM 898 CE2 PHE 61 -4.623 35.246 22.905 1.00 0.00 +ATOM 899 HE2 PHE 61 -5.490 34.587 22.945 1.00 0.00 +ATOM 900 CD2 PHE 61 -4.758 36.545 22.427 1.00 0.00 +ATOM 901 HD2 PHE 61 -5.734 36.908 22.105 1.00 0.00 +ATOM 902 C PHE 61 -3.307 37.947 19.445 1.00 0.00 +ATOM 903 O PHE 61 -2.552 36.961 19.256 1.00 0.00 +ATOM 904 N PRO 62 -4.426 38.042 18.763 1.00 0.00 +ATOM 905 CD PRO 62 -5.408 39.130 18.945 1.00 0.00 +ATOM 906 2HD PRO 62 -5.031 40.051 18.501 1.00 0.00 +ATOM 907 3HD PRO 62 -5.596 39.289 20.007 1.00 0.00 +ATOM 908 CG PRO 62 -6.618 38.590 18.221 1.00 0.00 +ATOM 909 2HG PRO 62 -7.166 39.422 17.780 1.00 0.00 +ATOM 910 3HG PRO 62 -7.257 38.073 18.937 1.00 0.00 +ATOM 911 CB PRO 62 -6.121 37.648 17.173 1.00 0.00 +ATOM 912 2HB PRO 62 -5.946 38.179 16.237 1.00 0.00 +ATOM 913 3HB PRO 62 -6.820 36.830 17.000 1.00 0.00 +ATOM 914 CA PRO 62 -4.815 37.106 17.708 1.00 0.00 +ATOM 915 HA PRO 62 -5.019 36.136 18.162 1.00 0.00 +ATOM 916 C PRO 62 -3.713 36.956 16.665 1.00 0.00 +ATOM 917 O PRO 62 -3.427 35.825 16.235 1.00 0.00 +ATOM 918 N GLU 63 -3.071 38.041 16.275 1.00 0.00 +ATOM 919 H GLU 63 -3.390 38.920 16.657 1.00 0.00 +ATOM 920 CA GLU 63 -1.981 38.065 15.277 1.00 0.00 +ATOM 921 HA GLU 63 -2.298 37.501 14.400 1.00 0.00 +ATOM 922 CB GLU 63 -1.612 39.481 14.839 1.00 0.00 +ATOM 923 2HB GLU 63 -1.576 40.051 15.767 1.00 0.00 +ATOM 924 3HB GLU 63 -0.605 39.386 14.432 1.00 0.00 +ATOM 925 CG GLU 63 -2.504 40.208 13.828 1.00 0.00 +ATOM 926 2HG GLU 63 -2.344 39.733 12.860 1.00 0.00 +ATOM 927 3HG GLU 63 -3.531 40.038 14.150 1.00 0.00 +ATOM 928 CD GLU 63 -2.253 41.700 13.706 1.00 0.00 +ATOM 929 OE1 GLU 63 -1.470 42.217 14.438 1.00 0.00 +ATOM 930 OE2 GLU 63 -2.920 42.249 12.800 1.00 0.00 +ATOM 931 C GLU 63 -0.747 37.351 15.814 1.00 0.00 +ATOM 932 O GLU 63 -0.126 36.532 15.110 1.00 0.00 +ATOM 933 N PHE 64 -0.387 37.612 17.061 1.00 0.00 +ATOM 934 H PHE 64 -0.922 38.315 17.550 1.00 0.00 +ATOM 935 CA PHE 64 0.744 36.990 17.758 1.00 0.00 +ATOM 936 HA PHE 64 1.656 37.163 17.186 1.00 0.00 +ATOM 937 CB PHE 64 0.930 37.563 19.154 1.00 0.00 +ATOM 938 2HB PHE 64 1.243 38.599 19.025 1.00 0.00 +ATOM 939 3HB PHE 64 -0.032 37.536 19.667 1.00 0.00 +ATOM 940 CG PHE 64 1.923 36.927 20.073 1.00 0.00 +ATOM 941 CD1 PHE 64 1.536 35.888 20.929 1.00 0.00 +ATOM 942 HD1 PHE 64 0.507 35.530 20.930 1.00 0.00 +ATOM 943 CE1 PHE 64 2.478 35.310 21.785 1.00 0.00 +ATOM 944 HE1 PHE 64 2.185 34.481 22.429 1.00 0.00 +ATOM 945 CZ PHE 64 3.790 35.790 21.817 1.00 0.00 +ATOM 946 HZ PHE 64 4.513 35.353 22.506 1.00 0.00 +ATOM 947 CE2 PHE 64 4.176 36.829 20.966 1.00 0.00 +ATOM 948 HE2 PHE 64 5.198 37.209 20.972 1.00 0.00 +ATOM 949 CD2 PHE 64 3.232 37.381 20.100 1.00 0.00 +ATOM 950 HD2 PHE 64 3.518 38.188 19.425 1.00 0.00 +ATOM 951 C PHE 64 0.546 35.467 17.855 1.00 0.00 +ATOM 952 O PHE 64 1.520 34.720 17.636 1.00 0.00 +ATOM 953 N LEU 65 -0.650 35.101 18.231 1.00 0.00 +ATOM 954 H LEU 65 -1.281 35.846 18.489 1.00 0.00 +ATOM 955 CA LEU 65 -1.099 33.706 18.420 1.00 0.00 +ATOM 956 HA LEU 65 -0.507 33.180 19.169 1.00 0.00 +ATOM 957 CB LEU 65 -2.533 33.804 18.915 1.00 0.00 +ATOM 958 2HB LEU 65 -2.363 34.539 19.702 1.00 0.00 +ATOM 959 3HB LEU 65 -3.023 34.286 18.069 1.00 0.00 +ATOM 960 CG LEU 65 -3.406 32.705 19.438 1.00 0.00 +ATOM 961 HG LEU 65 -4.342 33.147 19.781 1.00 0.00 +ATOM 962 CD1 LEU 65 -3.700 31.657 18.375 1.00 0.00 +ATOM 963 2HD1 LEU 65 -2.765 31.215 18.032 1.00 0.00 +ATOM 964 3HD1 LEU 65 -4.336 30.879 18.797 1.00 0.00 +ATOM 965 4HD1 LEU 65 -4.210 32.126 17.533 1.00 0.00 +ATOM 966 CD2 LEU 65 -2.745 32.062 20.657 1.00 0.00 +ATOM 967 2HD2 LEU 65 -2.605 32.814 21.434 1.00 0.00 +ATOM 968 3HD2 LEU 65 -3.381 31.263 21.037 1.00 0.00 +ATOM 969 4HD2 LEU 65 -1.777 31.651 20.371 1.00 0.00 +ATOM 970 C LEU 65 -0.883 32.918 17.133 1.00 0.00 +ATOM 971 O LEU 65 -0.170 31.897 17.173 1.00 0.00 +ATOM 972 N THR 66 -1.458 33.393 16.043 1.00 0.00 +ATOM 973 H THR 66 -2.068 34.195 16.113 1.00 0.00 +ATOM 974 CA THR 66 -1.335 32.723 14.741 1.00 0.00 +ATOM 975 HA THR 66 -1.593 31.666 14.814 1.00 0.00 +ATOM 976 CB THR 66 -2.165 33.364 13.562 1.00 0.00 +ATOM 977 HB THR 66 -2.326 32.569 12.833 1.00 0.00 +ATOM 978 CG2 THR 66 -3.504 33.972 13.953 1.00 0.00 +ATOM 979 2HG2 THR 66 -3.344 34.767 14.681 1.00 0.00 +ATOM 980 3HG2 THR 66 -3.989 34.383 13.068 1.00 0.00 +ATOM 981 4HG2 THR 66 -4.139 33.202 14.390 1.00 0.00 +ATOM 982 OG1 THR 66 -1.271 34.330 12.930 1.00 0.00 +ATOM 983 HG1 THR 66 -1.725 34.756 12.199 1.00 0.00 +ATOM 984 C THR 66 0.117 32.585 14.291 1.00 0.00 +ATOM 985 O THR 66 0.464 31.527 13.721 1.00 0.00 +ATOM 986 N MET 67 0.929 33.594 14.517 1.00 0.00 +ATOM 987 H MET 67 0.590 34.457 14.917 1.00 0.00 +ATOM 988 CA MET 67 2.339 33.524 14.102 1.00 0.00 +ATOM 989 HA MET 67 2.395 33.098 13.100 1.00 0.00 +ATOM 990 CB MET 67 2.995 34.897 14.084 1.00 0.00 +ATOM 991 2HB MET 67 2.659 35.438 13.200 1.00 0.00 +ATOM 992 3HB MET 67 2.697 35.443 14.979 1.00 0.00 +ATOM 993 CG MET 67 4.505 34.765 14.052 1.00 0.00 +ATOM 994 2HG MET 67 4.802 33.738 13.839 1.00 0.00 +ATOM 995 3HG MET 67 4.939 35.431 13.306 1.00 0.00 +ATOM 996 SD MET 67 5.119 35.236 15.705 1.00 0.00 +ATOM 997 CE MET 67 6.517 34.125 15.904 1.00 0.00 +ATOM 998 2HE MET 67 7.241 34.305 15.109 1.00 0.00 +ATOM 999 3HE MET 67 6.988 34.302 16.871 1.00 0.00 +ATOM 1000 4HE MET 67 6.171 33.093 15.852 1.00 0.00 +ATOM 1001 C MET 67 3.116 32.557 14.998 1.00 0.00 +ATOM 1002 O MET 67 3.965 31.788 14.517 1.00 0.00 +ATOM 1003 N MET 68 2.813 32.644 16.275 1.00 0.00 +ATOM 1004 H MET 68 2.127 33.336 16.541 1.00 0.00 +ATOM 1005 CA MET 68 3.445 31.850 17.332 1.00 0.00 +ATOM 1006 HA MET 68 4.519 32.038 17.346 1.00 0.00 +ATOM 1007 CB MET 68 2.866 32.226 18.694 1.00 0.00 +ATOM 1008 2HB MET 68 2.736 33.307 18.742 1.00 0.00 +ATOM 1009 3HB MET 68 1.899 31.739 18.819 1.00 0.00 +ATOM 1010 CG MET 68 3.797 31.783 19.791 1.00 0.00 +ATOM 1011 2HG MET 68 3.427 32.070 20.775 1.00 0.00 +ATOM 1012 3HG MET 68 3.966 30.706 19.767 1.00 0.00 +ATOM 1013 SD MET 68 5.374 32.645 19.468 1.00 0.00 +ATOM 1014 CE MET 68 6.306 32.163 20.936 1.00 0.00 +ATOM 1015 2HE MET 68 6.395 31.077 20.970 1.00 0.00 +ATOM 1016 3HE MET 68 7.300 32.608 20.898 1.00 0.00 +ATOM 1017 4HE MET 68 5.786 32.513 21.828 1.00 0.00 +ATOM 1018 C MET 68 3.260 30.361 17.049 1.00 0.00 +ATOM 1019 O MET 68 4.182 29.553 17.200 1.00 0.00 +ATOM 1020 N ALA 69 2.041 30.069 16.660 1.00 0.00 +ATOM 1021 H ALA 69 1.350 30.805 16.639 1.00 0.00 +ATOM 1022 CA ALA 69 1.613 28.701 16.334 1.00 0.00 +ATOM 1023 HA ALA 69 1.813 28.042 17.179 1.00 0.00 +ATOM 1024 CB ALA 69 0.122 28.661 16.028 1.00 0.00 +ATOM 1025 2HB ALA 69 -0.093 29.309 15.178 1.00 0.00 +ATOM 1026 3HB ALA 69 -0.173 27.639 15.788 1.00 0.00 +ATOM 1027 4HB ALA 69 -0.437 29.006 16.898 1.00 0.00 +ATOM 1028 C ALA 69 2.460 28.184 15.170 1.00 0.00 +ATOM 1029 O ALA 69 3.214 27.215 15.321 1.00 0.00 +ATOM 1030 N ARG 70 2.315 28.864 14.047 1.00 0.00 +ATOM 1031 H ARG 70 1.620 29.595 14.005 1.00 0.00 +ATOM 1032 CA ARG 70 3.037 28.517 12.815 1.00 0.00 +ATOM 1033 HA ARG 70 2.731 27.521 12.495 1.00 0.00 +ATOM 1034 CB ARG 70 2.755 29.504 11.680 1.00 0.00 +ATOM 1035 2HB ARG 70 2.791 30.512 12.094 1.00 0.00 +ATOM 1036 3HB ARG 70 3.541 29.390 10.933 1.00 0.00 +ATOM 1037 CG ARG 70 1.393 29.271 11.026 1.00 0.00 +ATOM 1038 2HG ARG 70 1.190 28.200 11.036 1.00 0.00 +ATOM 1039 3HG ARG 70 0.638 29.789 11.618 1.00 0.00 +ATOM 1040 CD ARG 70 1.353 29.771 9.624 1.00 0.00 +ATOM 1041 2HD ARG 70 2.285 29.482 9.139 1.00 0.00 +ATOM 1042 3HD ARG 70 0.517 29.287 9.120 1.00 0.00 +ATOM 1043 NE ARG 70 1.195 31.214 9.510 1.00 0.00 +ATOM 1044 HE ARG 70 2.040 31.756 9.401 1.00 0.00 +ATOM 1045 CZ ARG 70 0.025 31.856 9.530 1.00 0.00 +ATOM 1046 NH1 ARG 70 -1.124 31.195 9.644 1.00 0.00 +ATOM 1047 2HH1 ARG 70 -1.118 30.188 9.717 1.00 0.00 +ATOM 1048 3HH1 ARG 70 -1.997 31.704 9.657 1.00 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8.50000000E-01 7.20000000E-01 + 8.50000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 + 7.90000000E-01 8.50000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 + 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 + 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 + 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 + 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.90000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 + 8.50000000E-01 diff --git a/QA/amber-tests/big/README b/QA/amber-tests/big/README new file mode 100644 index 0000000000..fbb6dd53b3 --- /dev/null +++ b/QA/amber-tests/big/README @@ -0,0 +1,52 @@ +This is a series of amino acids + +NWChem input files: +big.nw - nwchem input deck +big.pdb - pdb file with geometry +THR_N.sgm - amber95 segment file: one in SVN does not match + +amber input files: +big_am.in - amber input deck +big_am.top - amber topology file +big_am.cor - coordinates + +NWChem output files: +big.seq +big.nam +VAL.mat +THR.mat +SER.mat +PHE.mat +MET.mat +LEU.mat +ILE.mat +GLU.mat +big.top +big_md.rst +big_md.cmd +big.bsg +ASP.mat +ASN.mat +ARG.mat +ALA.mat +big_energy.out +big.out +big_md.qrs +big_md.out +big.db + +amber output files: +mdinfo +big_am.rst +big_am.out + +results from *.out files: + 4.269883063E+03 kJ/mol for nwchem single point (1.0205d+03 kcal/mol) +-1.36273E+03 for step 500 of nwchem (-3.2570E+02 kcal/mol) +-2.19845E+03 for step 1500 of nwchem (-5.2544E+02 kcal/mol) +-2.63110E+03 for step 3000 of nwchem (-6.2885E+02 kcal/mol) + 1.0211E+03 kcal/mol for amber single point +-4.6434E+02 kcal/mol for amber 500 steps +-6.4649E+02 kcal/mol for amber 1500 steps +-7.5345E+02 kcal/mol for amber 3000 steps +Note that this is an unzipping of the amino acid chain, so the energy just keeps dropping diff --git a/QA/amber-tests/big/THR_N.sgm b/QA/amber-tests/big/THR_N.sgm new file mode 100644 index 0000000000..e57626f880 --- /dev/null +++ b/QA/amber-tests/big/THR_N.sgm @@ -0,0 +1,185 @@ +# This file matches the amber force field +# 07/31/09 13:21:28 + 4.600000 + 16 15 26 33 0 0 1 1 + 0.000000 + 1 N 0 0 0 1 1 + N3 0.181200 0.000000 + 22H 0 0 0 1 1 + H 0.193400 0.000000 + 33H 0 0 0 1 1 + H 0.193400 0.000000 + 44H 0 0 0 1 1 + H 0.193400 0.000000 + 5 CA 0 0 0 1 1 + CT 0.003400 0.000000 + 6 HA 0 0 0 1 1 + HP 0.108700 0.000000 + 7 CB 0 0 0 1 1 + CT 0.451400 0.000000 + 8 HB 0 0 0 1 1 + H1 -0.032300 0.000000 + 9 CG2 0 0 0 1 1 + CT -0.255400 0.000000 + 102HG2 0 0 0 1 1 + HC 0.062700 0.000000 + 113HG2 0 0 0 1 1 + HC 0.062700 0.000000 + 124HG2 0 0 0 1 1 + HC 0.062700 0.000000 + 13 OG1 0 0 0 1 1 + OH -0.676400 0.000000 + 14 HG1 0 0 0 1 1 + HO 0.407000 0.000000 + 15 C 2 1 0 1 1 + C 0.616300 0.000000 + 16 O 0 0 0 1 1 + O -0.572200 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 1 4 0 0 + 0.000000 0.00000E+00 + 4 1 5 0 0 + 0.000000 0.00000E+00 + 5 5 6 0 0 + 0.000000 0.00000E+00 + 6 5 7 0 0 + 0.000000 0.00000E+00 + 7 5 15 0 0 + 0.000000 0.00000E+00 + 8 7 8 0 0 + 0.000000 0.00000E+00 + 9 7 9 0 0 + 0.000000 0.00000E+00 + 10 7 13 0 0 + 0.000000 0.00000E+00 + 11 9 10 0 0 + 0.000000 0.00000E+00 + 12 9 11 0 0 + 0.000000 0.00000E+00 + 13 9 12 0 0 + 0.000000 0.00000E+00 + 14 13 14 0 0 + 0.000000 0.00000E+00 + 15 15 16 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 0 0 + 0.000000 0.00000E+00 + 2 2 1 4 0 0 + 0.000000 0.00000E+00 + 3 2 1 5 0 0 + 0.000000 0.00000E+00 + 4 3 1 4 0 0 + 0.000000 0.00000E+00 + 5 3 1 5 0 0 + 0.000000 0.00000E+00 + 6 4 1 5 0 0 + 0.000000 0.00000E+00 + 7 1 5 6 0 0 + 0.000000 0.00000E+00 + 8 1 5 7 0 0 + 0.000000 0.00000E+00 + 9 1 5 15 0 0 + 0.000000 0.00000E+00 + 10 6 5 7 0 0 + 0.000000 0.00000E+00 + 11 6 5 15 0 0 + 0.000000 0.00000E+00 + 12 7 5 15 0 0 + 0.000000 0.00000E+00 + 13 5 7 8 0 0 + 0.000000 0.00000E+00 + 14 5 7 9 0 0 + 0.000000 0.00000E+00 + 15 5 7 13 0 0 + 0.000000 0.00000E+00 + 16 8 7 9 0 0 + 0.000000 0.00000E+00 + 17 8 7 13 0 0 + 0.000000 0.00000E+00 + 18 9 7 13 0 0 + 0.000000 0.00000E+00 + 19 7 9 10 0 0 + 0.000000 0.00000E+00 + 20 7 9 11 0 0 + 0.000000 0.00000E+00 + 21 7 9 12 0 0 + 0.000000 0.00000E+00 + 22 10 9 11 0 0 + 0.000000 0.00000E+00 + 23 10 9 12 0 0 + 0.000000 0.00000E+00 + 24 11 9 12 0 0 + 0.000000 0.00000E+00 + 25 7 13 14 0 0 + 0.000000 0.00000E+00 + 26 5 15 16 0 0 + 0.000000 0.00000E+00 + 1 2 1 5 6 0 0 + 0 0.000000 0.00000E+00 + 2 2 1 5 7 0 0 + 0 0.000000 0.00000E+00 + 3 2 1 5 15 0 0 + 0 0.000000 0.00000E+00 + 4 3 1 5 6 0 0 + 0 0.000000 0.00000E+00 + 5 3 1 5 7 0 0 + 0 0.000000 0.00000E+00 + 6 3 1 5 15 0 0 + 0 0.000000 0.00000E+00 + 7 4 1 5 6 0 0 + 0 0.000000 0.00000E+00 + 8 4 1 5 7 0 0 + 0 0.000000 0.00000E+00 + 9 4 1 5 15 0 0 + 0 0.000000 0.00000E+00 + 10 1 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 11 1 5 7 9 0 0 + 0 0.000000 0.00000E+00 + 12 1 5 7 13 0 0 + 0 0.000000 0.00000E+00 + 13 6 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 14 6 5 7 9 0 0 + 0 0.000000 0.00000E+00 + 15 6 5 7 13 0 0 + 0 0.000000 0.00000E+00 + 16 15 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 17 15 5 7 9 0 0 + 0 0.000000 0.00000E+00 + 18 15 5 7 13 0 0 + 0 0.000000 0.00000E+00 + 19 1 5 15 16 0 0 + 0 0.000000 0.00000E+00 + 20 6 5 15 16 0 0 + 0 0.000000 0.00000E+00 + 21 7 5 15 16 0 0 + 0 0.000000 0.00000E+00 + 22 5 7 9 10 0 0 + 0 0.000000 0.00000E+00 + 23 5 7 9 11 0 0 + 0 0.000000 0.00000E+00 + 24 5 7 9 12 0 0 + 0 0.000000 0.00000E+00 + 25 8 7 9 10 0 0 + 0 0.000000 0.00000E+00 + 26 8 7 9 11 0 0 + 0 0.000000 0.00000E+00 + 27 8 7 9 12 0 0 + 0 0.000000 0.00000E+00 + 28 13 7 9 10 0 0 + 0 0.000000 0.00000E+00 + 29 13 7 9 11 0 0 + 0 0.000000 0.00000E+00 + 30 13 7 9 12 0 0 + 0 0.000000 0.00000E+00 + 31 5 7 13 14 0 0 + 0 0.000000 0.00000E+00 + 32 8 7 13 14 0 0 + 0 0.000000 0.00000E+00 + 33 9 7 13 14 0 0 + 0 0.000000 0.00000E+00 diff --git a/QA/amber-tests/big/big.nw b/QA/amber-tests/big/big.nw new file mode 100644 index 0000000000..02d0f3541c --- /dev/null +++ b/QA/amber-tests/big/big.nw @@ -0,0 +1,32 @@ +# +# This is a AMBER test that uses a PDB geometry, and the *.frg files from NWChem to asign atom types +# +Title "big" + +memory 3500 Mb +permanent_dir . + +echo + +prepare + system big + source big.pdb + new_top new_seq + new_rst + amber + vacuo +end + +print debug +task prepare + +md + system big_md + sd 3000 init 0.001 min 0.000000004 max 0.05 + noshake solvent solute + cutoff short 500 long 500 +end + +task md energy +task shell "cp big_md.out big_energy.out" +task md optimize diff --git a/QA/amber-tests/big/big.pdb b/QA/amber-tests/big/big.pdb new file mode 100644 index 0000000000..f48115e87e --- /dev/null +++ b/QA/amber-tests/big/big.pdb @@ -0,0 +1,1078 @@ +ATOM 1 N THR 1 -7.147 23.871 25.013 1.00 0.00 +ATOM 2 2H THR 1 -7.295 23.990 26.005 1.00 0.00 +ATOM 3 3H THR 1 -6.295 23.348 24.873 1.00 0.00 +ATOM 4 4H THR 1 -8.009 23.555 24.592 1.00 0.00 +ATOM 5 CA THR 1 -6.891 25.193 24.428 1.00 0.00 +ATOM 6 HA THR 1 -5.885 25.275 24.016 1.00 0.00 +ATOM 7 CB THR 1 -7.923 25.626 23.323 1.00 0.00 +ATOM 8 HB THR 1 -7.835 26.706 23.202 1.00 0.00 +ATOM 9 CG2 THR 1 -7.704 24.943 21.974 1.00 0.00 +ATOM 10 2HG2 THR 1 -7.793 23.863 22.094 1.00 0.00 +ATOM 11 3HG2 THR 1 -8.453 25.292 21.264 1.00 0.00 +ATOM 12 4HG2 THR 1 -6.709 25.186 21.600 1.00 0.00 +ATOM 13 OG1 THR 1 -9.238 25.386 23.908 1.00 0.00 +ATOM 14 HG1 THR 1 -9.919 25.633 23.277 1.00 0.00 +ATOM 15 C THR 1 -6.801 26.228 25.543 1.00 0.00 +ATOM 16 O THR 1 -5.829 26.999 25.561 1.00 0.00 +ATOM 17 N GLU 2 -7.781 26.217 26.419 1.00 0.00 +ATOM 18 H GLU 2 -8.547 25.574 26.275 1.00 0.00 +ATOM 19 CA GLU 2 -7.858 27.154 27.557 1.00 0.00 +ATOM 20 HA GLU 2 -8.133 28.140 27.182 1.00 0.00 +ATOM 21 CB GLU 2 -8.881 26.726 28.592 1.00 0.00 +ATOM 22 2HB GLU 2 -9.731 26.397 27.994 1.00 0.00 +ATOM 23 3HB GLU 2 -8.418 25.863 29.070 1.00 0.00 +ATOM 24 CG GLU 2 -9.358 27.699 29.657 1.00 0.00 +ATOM 25 2HG GLU 2 -8.462 28.054 30.166 1.00 0.00 +ATOM 26 3HG GLU 2 -9.824 28.527 29.124 1.00 0.00 +ATOM 27 CD GLU 2 -10.322 27.149 30.668 1.00 0.00 +ATOM 28 OE1 GLU 2 -10.775 26.034 30.334 1.00 0.00 +ATOM 29 OE2 GLU 2 -10.648 27.701 31.706 1.00 0.00 +ATOM 30 C GLU 2 -6.502 27.343 28.224 1.00 0.00 +ATOM 31 O GLU 2 -6.040 28.483 28.423 1.00 0.00 +ATOM 32 N GLU 3 -5.878 26.224 28.555 1.00 0.00 +ATOM 33 H GLU 3 -6.342 25.344 28.383 1.00 0.00 +ATOM 34 CA GLU 3 -4.554 26.201 29.194 1.00 0.00 +ATOM 35 HA GLU 3 -4.543 26.896 30.034 1.00 0.00 +ATOM 36 CB GLU 3 -4.220 24.818 29.707 1.00 0.00 +ATOM 37 2HB GLU 3 -4.984 24.650 30.466 1.00 0.00 +ATOM 38 3HB GLU 3 -4.421 24.184 28.843 1.00 0.00 +ATOM 39 CG GLU 3 -2.859 24.477 30.277 1.00 0.00 +ATOM 40 2HG GLU 3 -2.150 24.575 29.455 1.00 0.00 +ATOM 41 3HG GLU 3 -2.631 25.217 31.044 1.00 0.00 +ATOM 42 CD GLU 3 -2.755 23.096 30.867 1.00 0.00 +ATOM 43 OE1 GLU 3 -3.096 22.069 30.304 1.00 0.00 +ATOM 44 OE2 GLU 3 -2.284 23.115 32.029 1.00 0.00 +ATOM 45 C GLU 3 -3.488 26.654 28.194 1.00 0.00 +ATOM 46 O GLU 3 -2.492 27.284 28.575 1.00 0.00 +ATOM 47 N GLN 4 -3.742 26.335 26.934 1.00 0.00 +ATOM 48 H GLN 4 -4.563 25.773 26.763 1.00 0.00 +ATOM 49 CA GLN 4 -2.874 26.663 25.797 1.00 0.00 +ATOM 50 HA GLN 4 -1.853 26.376 26.050 1.00 0.00 +ATOM 51 CB GLN 4 -3.273 25.955 24.510 1.00 0.00 +ATOM 52 2HB GLN 4 -4.363 25.929 24.491 1.00 0.00 +ATOM 53 3HB GLN 4 -2.911 26.572 23.688 1.00 0.00 +ATOM 54 CG GLN 4 -2.731 24.544 24.361 1.00 0.00 +ATOM 55 2HG GLN 4 -1.657 24.550 24.547 1.00 0.00 +ATOM 56 3HG GLN 4 -3.223 23.909 25.098 1.00 0.00 +ATOM 57 CD GLN 4 -2.980 23.970 22.985 1.00 0.00 +ATOM 58 OE1 GLN 4 -4.082 23.858 22.452 1.00 0.00 +ATOM 59 NE2 GLN 4 -1.893 23.581 22.335 1.00 0.00 +ATOM 60 2HE2 GLN 4 -1.976 23.186 21.409 1.00 0.00 +ATOM 61 3HE2 GLN 4 -0.986 23.681 22.769 1.00 0.00 +ATOM 62 C GLN 4 -2.838 28.187 25.588 1.00 0.00 +ATOM 63 O GLN 4 -1.732 28.749 25.518 1.00 0.00 +ATOM 64 N ILE 5 -4.017 28.772 25.488 1.00 0.00 +ATOM 65 H ILE 5 -4.858 28.218 25.410 1.00 0.00 +ATOM 66 CA ILE 5 -4.118 30.226 25.284 1.00 0.00 +ATOM 67 HA ILE 5 -3.460 30.574 24.488 1.00 0.00 +ATOM 68 CB ILE 5 -5.569 30.720 25.011 1.00 0.00 +ATOM 69 HB ILE 5 -5.495 31.645 24.439 1.00 0.00 +ATOM 70 CG2 ILE 5 -6.441 29.697 24.231 1.00 0.00 +ATOM 71 2HG2 ILE 5 -6.516 28.772 24.803 1.00 0.00 +ATOM 72 3HG2 ILE 5 -7.438 30.111 24.078 1.00 0.00 +ATOM 73 4HG2 ILE 5 -5.982 29.490 23.264 1.00 0.00 +ATOM 74 CG1 ILE 5 -6.249 31.153 26.340 1.00 0.00 +ATOM 75 2HG1 ILE 5 -6.220 30.297 27.014 1.00 0.00 +ATOM 76 3HG1 ILE 5 -5.655 31.965 26.759 1.00 0.00 +ATOM 77 CD1 ILE 5 -7.719 31.624 26.165 1.00 0.00 +ATOM 78 2HD1 ILE 5 -8.314 30.812 25.746 1.00 0.00 +ATOM 79 3HD1 ILE 5 -8.127 31.910 27.134 1.00 0.00 +ATOM 80 4HD1 ILE 5 -7.749 32.481 25.492 1.00 0.00 +ATOM 81 C ILE 5 -3.405 30.916 26.444 1.00 0.00 +ATOM 82 O ILE 5 -2.686 31.909 26.240 1.00 0.00 +ATOM 83 N ALA 6 -3.568 30.386 27.641 1.00 0.00 +ATOM 84 H ALA 6 -4.216 29.618 27.748 1.00 0.00 +ATOM 85 CA ALA 6 -2.933 30.933 28.846 1.00 0.00 +ATOM 86 HA ALA 6 -3.339 31.932 29.002 1.00 0.00 +ATOM 87 CB ALA 6 -3.281 30.070 30.058 1.00 0.00 +ATOM 88 2HB ALA 6 -2.873 29.069 29.921 1.00 0.00 +ATOM 89 3HB ALA 6 -2.855 30.516 30.957 1.00 0.00 +ATOM 90 4HB ALA 6 -4.364 30.009 30.162 1.00 0.00 +ATOM 91 C ALA 6 -1.427 31.094 28.677 1.00 0.00 +ATOM 92 O ALA 6 -0.849 32.120 29.060 1.00 0.00 +ATOM 93 N GLU 7 -0.787 30.084 28.107 1.00 0.00 +ATOM 94 H GLU 7 -1.299 29.258 27.833 1.00 0.00 +ATOM 95 CA GLU 7 0.670 30.102 27.900 1.00 0.00 +ATOM 96 HA GLU 7 1.164 30.398 28.825 1.00 0.00 +ATOM 97 CB GLU 7 1.191 28.718 27.487 1.00 0.00 +ATOM 98 2HB GLU 7 0.737 28.461 26.530 1.00 0.00 +ATOM 99 3HB GLU 7 2.272 28.788 27.369 1.00 0.00 +ATOM 100 CG GLU 7 0.859 27.630 28.520 1.00 0.00 +ATOM 101 2HG GLU 7 1.357 27.918 29.446 1.00 0.00 +ATOM 102 3HG GLU 7 -0.221 27.656 28.665 1.00 0.00 +ATOM 103 CD GLU 7 1.277 26.245 28.139 1.00 0.00 +ATOM 104 OE1 GLU 7 2.451 26.028 28.517 1.00 0.00 +ATOM 105 OE2 GLU 7 0.584 25.440 27.547 1.00 0.00 +ATOM 106 C GLU 7 1.098 31.116 26.852 1.00 0.00 +ATOM 107 O GLU 7 2.183 31.704 26.957 1.00 0.00 +ATOM 108 N PHE 8 0.223 31.283 25.879 1.00 0.00 +ATOM 109 H PHE 8 -0.597 30.695 25.834 1.00 0.00 +ATOM 110 CA PHE 8 0.462 32.236 24.777 1.00 0.00 +ATOM 111 HA PHE 8 1.512 32.172 24.491 1.00 0.00 +ATOM 112 CB PHE 8 -0.393 31.969 23.550 1.00 0.00 +ATOM 113 2HB PHE 8 -1.399 31.705 23.877 1.00 0.00 +ATOM 114 3HB PHE 8 -0.434 32.875 22.946 1.00 0.00 +ATOM 115 CG PHE 8 0.066 30.867 22.641 1.00 0.00 +ATOM 116 CD1 PHE 8 1.328 30.920 22.046 1.00 0.00 +ATOM 117 HD1 PHE 8 1.986 31.764 22.252 1.00 0.00 +ATOM 118 CE1 PHE 8 1.752 29.891 21.185 1.00 0.00 +ATOM 119 HE1 PHE 8 2.736 29.926 20.718 1.00 0.00 +ATOM 120 CZ PHE 8 0.893 28.813 20.931 1.00 0.00 +ATOM 121 HZ PHE 8 1.219 28.015 20.263 1.00 0.00 +ATOM 122 CE2 PHE 8 -0.369 28.755 21.524 1.00 0.00 +ATOM 123 HE2 PHE 8 -1.040 27.920 21.323 1.00 0.00 +ATOM 124 CD2 PHE 8 -0.767 29.774 22.377 1.00 0.00 +ATOM 125 HD2 PHE 8 -1.745 29.733 22.856 1.00 0.00 +ATOM 126 C PHE 8 0.271 33.672 25.299 1.00 0.00 +ATOM 127 O PHE 8 1.002 34.532 24.826 1.00 0.00 +ATOM 128 N LYS 9 -0.659 33.857 26.203 1.00 0.00 +ATOM 129 H LYS 9 -1.189 33.046 26.488 1.00 0.00 +ATOM 130 CA LYS 9 -0.987 35.159 26.817 1.00 0.00 +ATOM 131 HA LYS 9 -1.215 35.916 26.066 1.00 0.00 +ATOM 132 CB LYS 9 -2.217 34.930 27.661 1.00 0.00 +ATOM 133 2HB LYS 9 -2.837 34.283 27.041 1.00 0.00 +ATOM 134 3HB LYS 9 -1.842 34.364 28.514 1.00 0.00 +ATOM 135 CG LYS 9 -3.041 36.094 28.154 1.00 0.00 +ATOM 136 2HG LYS 9 -2.567 36.536 29.030 1.00 0.00 +ATOM 137 3HG LYS 9 -3.125 36.845 27.369 1.00 0.00 +ATOM 138 CD LYS 9 -4.442 35.589 28.530 1.00 0.00 +ATOM 139 2HD LYS 9 -4.347 34.650 29.076 1.00 0.00 +ATOM 140 3HD LYS 9 -4.928 36.330 29.164 1.00 0.00 +ATOM 141 CE LYS 9 -5.276 35.366 27.283 1.00 0.00 +ATOM 142 2HE LYS 9 -5.647 36.328 26.930 1.00 0.00 +ATOM 143 3HE LYS 9 -4.648 34.916 26.515 1.00 0.00 +ATOM 144 NZ LYS 9 -6.424 34.469 27.572 1.00 0.00 +ATOM 145 2HZ LYS 9 -7.007 34.886 28.284 1.00 0.00 +ATOM 146 3HZ LYS 9 -6.966 34.334 26.730 1.00 0.00 +ATOM 147 4HZ LYS 9 -6.080 33.577 27.898 1.00 0.00 +ATOM 148 C LYS 9 0.192 35.621 27.656 1.00 0.00 +ATOM 149 O LYS 9 0.613 36.788 27.776 1.00 0.00 +ATOM 150 N GLU 10 0.774 34.606 28.303 1.00 0.00 +ATOM 151 H GLU 10 0.391 33.673 28.254 1.00 0.00 +ATOM 152 CA GLU 10 1.948 34.832 29.154 1.00 0.00 +ATOM 153 HA GLU 10 1.700 35.619 29.866 1.00 0.00 +ATOM 154 CB GLU 10 2.402 33.605 29.926 1.00 0.00 +ATOM 155 2HB GLU 10 2.090 32.751 29.325 1.00 0.00 +ATOM 156 3HB GLU 10 3.491 33.658 29.942 1.00 0.00 +ATOM 157 CG GLU 10 1.881 33.442 31.347 1.00 0.00 +ATOM 158 2HG GLU 10 2.436 34.164 31.947 1.00 0.00 +ATOM 159 3HG GLU 10 0.826 33.717 31.331 1.00 0.00 +ATOM 160 CD GLU 10 2.032 32.070 31.947 1.00 0.00 +ATOM 161 OE1 GLU 10 3.185 31.613 31.795 1.00 0.00 +ATOM 162 OE2 GLU 10 1.111 31.490 32.497 1.00 0.00 +ATOM 163 C GLU 10 3.092 35.346 28.288 1.00 0.00 +ATOM 164 O GLU 10 3.746 36.313 28.684 1.00 0.00 +ATOM 165 N ALA 11 3.312 34.709 27.151 1.00 0.00 +ATOM 166 H ALA 11 2.788 33.865 26.966 1.00 0.00 +ATOM 167 CA ALA 11 4.375 35.089 26.210 1.00 0.00 +ATOM 168 HA ALA 11 5.313 35.133 26.764 1.00 0.00 +ATOM 169 CB ALA 11 4.499 34.020 25.123 1.00 0.00 +ATOM 170 2HB ALA 11 3.571 33.970 24.554 1.00 0.00 +ATOM 171 3HB ALA 11 5.321 34.275 24.454 1.00 0.00 +ATOM 172 4HB ALA 11 4.694 33.052 25.585 1.00 0.00 +ATOM 173 C ALA 11 4.146 36.506 25.665 1.00 0.00 +ATOM 174 O ALA 11 5.108 37.285 25.635 1.00 0.00 +ATOM 175 N PHE 12 2.934 36.813 25.287 1.00 0.00 +ATOM 176 H PHE 12 2.265 36.059 25.349 1.00 0.00 +ATOM 177 CA PHE 12 2.482 38.106 24.744 1.00 0.00 +ATOM 178 HA PHE 12 3.065 38.325 23.849 1.00 0.00 +ATOM 179 CB PHE 12 1.002 38.123 24.378 1.00 0.00 +ATOM 180 2HB PHE 12 0.829 37.304 23.680 1.00 0.00 +ATOM 181 3HB PHE 12 0.413 37.960 25.281 1.00 0.00 +ATOM 182 CG PHE 12 0.463 39.353 23.734 1.00 0.00 +ATOM 183 CD1 PHE 12 0.534 39.540 22.365 1.00 0.00 +ATOM 184 HD1 PHE 12 0.982 38.751 21.762 1.00 0.00 +ATOM 185 CE1 PHE 12 0.050 40.703 21.750 1.00 0.00 +ATOM 186 HE1 PHE 12 0.091 40.862 20.672 1.00 0.00 +ATOM 187 CZ PHE 12 -0.506 41.686 22.584 1.00 0.00 +ATOM 188 HZ PHE 12 -0.882 42.591 22.107 1.00 0.00 +ATOM 189 CE2 PHE 12 -0.589 41.541 23.975 1.00 0.00 +ATOM 190 HE2 PHE 12 -1.010 42.321 24.609 1.00 0.00 +ATOM 191 CD2 PHE 12 -0.115 40.359 24.545 1.00 0.00 +ATOM 192 HD2 PHE 12 -0.188 40.205 25.622 1.00 0.00 +ATOM 193 C PHE 12 2.771 39.212 25.755 1.00 0.00 +ATOM 194 O PHE 12 3.341 40.248 25.376 1.00 0.00 +ATOM 195 N SER 13 2.398 38.968 27.017 1.00 0.00 +ATOM 196 H SER 13 1.885 38.138 27.277 1.00 0.00 +ATOM 197 CA SER 13 2.620 40.003 28.044 1.00 0.00 +ATOM 198 HA SER 13 2.126 40.927 27.742 1.00 0.00 +ATOM 199 CB SER 13 2.054 39.565 29.403 1.00 0.00 +ATOM 200 2HB SER 13 2.608 38.716 29.804 1.00 0.00 +ATOM 201 3HB SER 13 2.077 40.385 30.121 1.00 0.00 +ATOM 202 OG SER 13 0.694 39.178 29.164 1.00 0.00 +ATOM 203 HG SER 13 0.293 38.894 29.988 1.00 0.00 +ATOM 204 C SER 13 4.065 40.424 28.164 1.00 0.00 +ATOM 205 O SER 13 4.281 41.596 28.542 1.00 0.00 +ATOM 206 N LEU 14 5.017 39.537 27.863 1.00 0.00 +ATOM 207 H LEU 14 4.795 38.590 27.590 1.00 0.00 +ATOM 208 CA LEU 14 6.429 39.916 27.972 1.00 0.00 +ATOM 209 HA LEU 14 6.657 40.277 28.975 1.00 0.00 +ATOM 210 CB LEU 14 7.292 38.669 27.689 1.00 0.00 +ATOM 211 2HB LEU 14 7.234 38.075 28.601 1.00 0.00 +ATOM 212 3HB LEU 14 6.796 38.138 26.877 1.00 0.00 +ATOM 213 CG LEU 14 8.757 38.900 27.325 1.00 0.00 +ATOM 214 HG LEU 14 8.803 39.750 26.645 1.00 0.00 +ATOM 215 CD1 LEU 14 9.628 39.178 28.545 1.00 0.00 +ATOM 216 2HD1 LEU 14 9.583 38.328 29.226 1.00 0.00 +ATOM 217 3HD1 LEU 14 10.659 39.335 28.228 1.00 0.00 +ATOM 218 4HD1 LEU 14 9.266 40.071 29.055 1.00 0.00 +ATOM 219 CD2 LEU 14 9.288 37.653 26.611 1.00 0.00 +ATOM 220 2HD2 LEU 14 8.706 37.476 25.707 1.00 0.00 +ATOM 221 3HD2 LEU 14 10.334 37.804 26.345 1.00 0.00 +ATOM 222 4HD2 LEU 14 9.203 36.791 27.272 1.00 0.00 +ATOM 223 C LEU 14 6.760 41.054 26.994 1.00 0.00 +ATOM 224 O LEU 14 7.580 41.947 27.290 1.00 0.00 +ATOM 225 N PHE 15 6.091 41.007 25.852 1.00 0.00 +ATOM 226 H PHE 15 5.431 40.267 25.662 1.00 0.00 +ATOM 227 CA PHE 15 6.326 42.020 24.806 1.00 0.00 +ATOM 228 HA PHE 15 7.368 42.338 24.827 1.00 0.00 +ATOM 229 CB PHE 15 6.018 41.441 23.420 1.00 0.00 +ATOM 230 2HB PHE 15 5.039 40.963 23.445 1.00 0.00 +ATOM 231 3HB PHE 15 6.014 42.237 22.676 1.00 0.00 +ATOM 232 CG PHE 15 6.985 40.410 22.937 1.00 0.00 +ATOM 233 CD1 PHE 15 8.160 40.772 22.278 1.00 0.00 +ATOM 234 HD1 PHE 15 8.395 41.824 22.115 1.00 0.00 +ATOM 235 CE1 PHE 15 9.036 39.782 21.827 1.00 0.00 +ATOM 236 HE1 PHE 15 9.957 40.027 21.298 1.00 0.00 +ATOM 237 CZ PHE 15 8.705 38.449 22.071 1.00 0.00 +ATOM 238 HZ PHE 15 9.407 37.695 21.715 1.00 0.00 +ATOM 239 CE2 PHE 15 7.537 38.059 22.738 1.00 0.00 +ATOM 240 HE2 PHE 15 7.305 37.012 22.931 1.00 0.00 +ATOM 241 CD2 PHE 15 6.650 39.067 23.164 1.00 0.00 +ATOM 242 HD2 PHE 15 5.719 38.798 23.662 1.00 0.00 +ATOM 243 C PHE 15 5.501 43.313 24.966 1.00 0.00 +ATOM 244 O PHE 15 6.055 44.390 24.697 1.00 0.00 +ATOM 245 N ASP 16 4.266 43.121 25.376 1.00 0.00 +ATOM 246 H ASP 16 3.926 42.176 25.483 1.00 0.00 +ATOM 247 CA ASP 16 3.304 44.245 25.573 1.00 0.00 +ATOM 248 HA ASP 16 3.429 45.003 24.800 1.00 0.00 +ATOM 249 CB ASP 16 1.892 43.688 25.483 1.00 0.00 +ATOM 250 2HB ASP 16 1.810 43.330 24.457 1.00 0.00 +ATOM 251 3HB ASP 16 1.731 42.858 26.171 1.00 0.00 +ATOM 252 CG ASP 16 0.838 44.766 25.732 1.00 0.00 +ATOM 253 OD1 ASP 16 1.362 45.900 25.680 1.00 0.00 +ATOM 254 OD2 ASP 16 -0.327 44.468 26.038 1.00 0.00 +ATOM 255 C ASP 16 3.670 44.929 26.900 1.00 0.00 +ATOM 256 O ASP 16 2.889 44.743 27.823 1.00 0.00 +ATOM 257 N LYS 17 4.728 45.693 26.942 1.00 0.00 +ATOM 258 H LYS 17 5.219 45.736 26.061 1.00 0.00 +ATOM 259 CA LYS 17 5.293 46.400 28.082 1.00 0.00 +ATOM 260 HA LYS 17 5.588 45.646 28.812 1.00 0.00 +ATOM 261 CB LYS 17 6.503 47.292 27.783 1.00 0.00 +ATOM 262 2HB LYS 17 6.187 47.957 26.979 1.00 0.00 +ATOM 263 3HB LYS 17 6.671 47.873 28.689 1.00 0.00 +ATOM 264 CG LYS 17 7.799 46.588 27.382 1.00 0.00 +ATOM 265 2HG LYS 17 7.743 46.299 26.332 1.00 0.00 +ATOM 266 3HG LYS 17 8.639 47.267 27.527 1.00 0.00 +ATOM 267 CD LYS 17 7.997 45.345 28.241 1.00 0.00 +ATOM 268 2HD LYS 17 7.690 45.586 29.259 1.00 0.00 +ATOM 269 3HD LYS 17 7.357 44.556 27.846 1.00 0.00 +ATOM 270 CE LYS 17 9.432 44.873 28.246 1.00 0.00 +ATOM 271 2HE LYS 17 9.871 45.020 27.259 1.00 0.00 +ATOM 272 3HE LYS 17 10.002 45.437 28.985 1.00 0.00 +ATOM 273 NZ LYS 17 9.466 43.420 28.594 1.00 0.00 +ATOM 274 2HZ LYS 17 8.938 42.897 27.909 1.00 0.00 +ATOM 275 3HZ LYS 17 10.423 43.097 28.599 1.00 0.00 +ATOM 276 4HZ LYS 17 9.060 43.283 29.508 1.00 0.00 +ATOM 277 C LYS 17 4.294 47.280 28.828 1.00 0.00 +ATOM 278 O LYS 17 4.315 47.311 30.060 1.00 0.00 +ATOM 279 N ASP 18 3.444 47.960 28.072 1.00 0.00 +ATOM 280 H ASP 18 3.534 48.062 27.071 1.00 0.00 +ATOM 281 CA ASP 18 2.467 48.811 28.776 1.00 0.00 +ATOM 282 HA ASP 18 2.700 48.889 29.838 1.00 0.00 +ATOM 283 CB ASP 18 2.549 50.211 28.151 1.00 0.00 +ATOM 284 2HB ASP 18 2.107 50.957 28.812 1.00 0.00 +ATOM 285 3HB ASP 18 3.593 50.463 27.967 1.00 0.00 +ATOM 286 CG ASP 18 1.791 50.191 26.830 1.00 0.00 +ATOM 287 OD1 ASP 18 1.480 49.126 26.287 1.00 0.00 +ATOM 288 OD2 ASP 18 1.487 51.294 26.337 1.00 0.00 +ATOM 289 C ASP 18 1.114 48.178 28.881 1.00 0.00 +ATOM 290 O ASP 18 0.189 48.826 29.396 1.00 0.00 +ATOM 291 N GLY 19 0.901 46.928 28.470 1.00 0.00 +ATOM 292 H GLY 19 1.641 46.367 28.072 1.00 0.00 +ATOM 293 CA GLY 19 -0.417 46.341 28.589 1.00 0.00 +ATOM 294 2HA GLY 19 -0.276 45.315 28.251 1.00 0.00 +ATOM 295 3HA GLY 19 -0.608 46.346 29.662 1.00 0.00 +ATOM 296 C GLY 19 -1.603 46.932 27.878 1.00 0.00 +ATOM 297 O GLY 19 -2.725 46.782 28.403 1.00 0.00 +ATOM 298 N ASP 20 -1.454 47.546 26.710 1.00 0.00 +ATOM 299 H ASP 20 -0.528 47.774 26.378 1.00 0.00 +ATOM 300 CA ASP 20 -2.616 48.079 25.966 1.00 0.00 +ATOM 301 HA ASP 20 -3.450 48.268 26.641 1.00 0.00 +ATOM 302 CB ASP 20 -2.213 49.407 25.299 1.00 0.00 +ATOM 303 2HB ASP 20 -3.094 50.015 25.095 1.00 0.00 +ATOM 304 3HB ASP 20 -1.524 49.967 25.932 1.00 0.00 +ATOM 305 CG ASP 20 -1.522 49.054 23.983 1.00 0.00 +ATOM 306 OD1 ASP 20 -0.647 48.198 24.144 1.00 0.00 +ATOM 307 OD2 ASP 20 -1.796 49.554 22.920 1.00 0.00 +ATOM 308 C ASP 20 -3.219 47.054 25.040 1.00 0.00 +ATOM 309 O ASP 20 -4.213 47.333 24.351 1.00 0.00 +ATOM 310 N GLY 21 -2.631 45.860 24.931 1.00 0.00 +ATOM 311 H GLY 21 -1.794 45.647 25.454 1.00 0.00 +ATOM 312 CA GLY 21 -3.185 44.822 24.047 1.00 0.00 +ATOM 313 2HA GLY 21 -3.049 43.856 24.533 1.00 0.00 +ATOM 314 3HA GLY 21 -4.250 45.018 23.921 1.00 0.00 +ATOM 315 C GLY 21 -2.510 44.785 22.651 1.00 0.00 +ATOM 316 O GLY 21 -3.040 44.051 21.780 1.00 0.00 +ATOM 317 N THR 22 -1.468 45.522 22.517 1.00 0.00 +ATOM 318 H THR 22 -1.166 46.137 23.259 1.00 0.00 +ATOM 319 CA THR 22 -0.742 45.570 21.225 1.00 0.00 +ATOM 320 HA THR 22 -0.840 44.608 20.722 1.00 0.00 +ATOM 321 CB THR 22 -1.250 46.702 20.252 1.00 0.00 +ATOM 322 HB THR 22 -0.712 46.549 19.317 1.00 0.00 +ATOM 323 CG2 THR 22 -2.752 46.752 19.973 1.00 0.00 +ATOM 324 2HG2 THR 22 -3.291 46.905 20.908 1.00 0.00 +ATOM 325 3HG2 THR 22 -2.968 47.574 19.291 1.00 0.00 +ATOM 326 4HG2 THR 22 -3.070 45.812 19.521 1.00 0.00 +ATOM 327 OG1 THR 22 -0.824 47.960 20.889 1.00 0.00 +ATOM 328 HG1 THR 22 -1.101 48.703 20.348 1.00 0.00 +ATOM 329 C THR 22 0.732 45.703 21.494 1.00 0.00 +ATOM 330 O THR 22 1.230 46.259 22.472 1.00 0.00 +ATOM 331 N ILE 23 1.487 45.176 20.498 1.00 0.00 +ATOM 332 H ILE 23 1.049 44.712 19.715 1.00 0.00 +ATOM 333 CA ILE 23 2.948 45.226 20.545 1.00 0.00 +ATOM 334 HA ILE 23 3.293 45.676 21.476 1.00 0.00 +ATOM 335 CB ILE 23 3.631 43.828 20.356 1.00 0.00 +ATOM 336 HB ILE 23 3.421 43.430 19.363 1.00 0.00 +ATOM 337 CG2 ILE 23 5.170 44.038 20.518 1.00 0.00 +ATOM 338 2HG2 ILE 23 5.380 44.435 21.511 1.00 0.00 +ATOM 339 3HG2 ILE 23 5.683 43.084 20.393 1.00 0.00 +ATOM 340 4HG2 ILE 23 5.523 44.741 19.763 1.00 0.00 +ATOM 341 CG1 ILE 23 3.061 42.772 21.322 1.00 0.00 +ATOM 342 2HG1 ILE 23 3.499 42.960 22.302 1.00 0.00 +ATOM 343 3HG1 ILE 23 1.983 42.926 21.371 1.00 0.00 +ATOM 344 CD1 ILE 23 3.357 41.298 20.894 1.00 0.00 +ATOM 345 2HD1 ILE 23 4.435 41.143 20.846 1.00 0.00 +ATOM 346 3HD1 ILE 23 2.924 40.613 21.623 1.00 0.00 +ATOM 347 4HD1 ILE 23 2.919 41.109 19.914 1.00 0.00 +ATOM 348 C ILE 23 3.373 46.196 19.430 1.00 0.00 +ATOM 349 O ILE 23 2.968 46.058 18.283 1.00 0.00 +ATOM 350 N THR 24 4.130 47.187 19.784 1.00 0.00 +ATOM 351 H THR 24 4.458 47.211 20.739 1.00 0.00 +ATOM 352 CA THR 24 4.614 48.231 18.848 1.00 0.00 +ATOM 353 HA THR 24 4.442 48.636 17.851 1.00 0.00 +ATOM 354 CB THR 24 4.397 49.407 19.926 1.00 0.00 +ATOM 355 HB THR 24 3.698 49.069 20.691 1.00 0.00 +ATOM 356 CG2 THR 24 5.697 49.759 20.563 1.00 0.00 +ATOM 357 2HG2 THR 24 6.397 50.097 19.799 1.00 0.00 +ATOM 358 3HG2 THR 24 5.542 50.555 21.291 1.00 0.00 +ATOM 359 4HG2 THR 24 6.105 48.882 21.066 1.00 0.00 +ATOM 360 OG1 THR 24 3.328 50.261 19.465 1.00 0.00 +ATOM 361 HG1 THR 24 3.187 50.968 20.099 1.00 0.00 +ATOM 362 C THR 24 6.066 48.039 18.487 1.00 0.00 +ATOM 363 O THR 24 6.709 47.194 19.149 1.00 0.00 +ATOM 364 N THR 25 6.625 48.793 17.551 1.00 0.00 +ATOM 365 H THR 25 6.062 49.464 17.048 1.00 0.00 +ATOM 366 CA THR 25 8.042 48.661 17.186 1.00 0.00 +ATOM 367 HA THR 25 8.246 47.641 16.860 1.00 0.00 +ATOM 368 CB THR 25 8.475 49.654 16.036 1.00 0.00 +ATOM 369 HB THR 25 9.543 49.509 15.872 1.00 0.00 +ATOM 370 CG2 THR 25 7.730 49.451 14.729 1.00 0.00 +ATOM 371 2HG2 THR 25 6.662 49.596 14.893 1.00 0.00 +ATOM 372 3HG2 THR 25 8.085 50.171 13.992 1.00 0.00 +ATOM 373 4HG2 THR 25 7.907 48.440 14.363 1.00 0.00 +ATOM 374 OG1 THR 25 8.236 51.000 16.543 1.00 0.00 +ATOM 375 HG1 THR 25 8.486 51.643 15.875 1.00 0.00 +ATOM 376 C THR 25 8.972 48.898 18.370 1.00 0.00 +ATOM 377 O THR 25 10.010 48.216 18.477 1.00 0.00 +ATOM 378 N LYS 26 8.620 49.865 19.204 1.00 0.00 +ATOM 379 H LYS 26 7.772 50.375 19.002 1.00 0.00 +ATOM 380 CA LYS 26 9.395 50.247 20.386 1.00 0.00 +ATOM 381 HA LYS 26 10.431 50.372 20.071 1.00 0.00 +ATOM 382 CB LYS 26 8.937 51.528 21.076 1.00 0.00 +ATOM 383 2HB LYS 26 8.237 51.228 21.856 1.00 0.00 +ATOM 384 3HB LYS 26 9.823 51.969 21.533 1.00 0.00 +ATOM 385 CG LYS 26 8.271 52.555 20.162 1.00 0.00 +ATOM 386 2HG LYS 26 8.623 53.555 20.414 1.00 0.00 +ATOM 387 3HG LYS 26 8.515 52.336 19.122 1.00 0.00 +ATOM 388 CD LYS 26 6.755 52.484 20.356 1.00 0.00 +ATOM 389 2HD LYS 26 6.487 51.455 20.594 1.00 0.00 +ATOM 390 3HD LYS 26 6.485 53.132 21.190 1.00 0.00 +ATOM 391 CE LYS 26 6.009 52.925 19.112 1.00 0.00 +ATOM 392 2HE LYS 26 4.961 52.637 19.202 1.00 0.00 +ATOM 393 3HE LYS 26 6.081 54.008 19.017 1.00 0.00 +ATOM 394 NZ LYS 26 6.597 52.282 17.907 1.00 0.00 +ATOM 395 2HZ LYS 26 6.530 51.278 17.995 1.00 0.00 +ATOM 396 3HZ LYS 26 6.093 52.583 17.085 1.00 0.00 +ATOM 397 4HZ LYS 26 7.568 52.549 17.823 1.00 0.00 +ATOM 398 C LYS 26 9.359 49.163 21.449 1.00 0.00 +ATOM 399 O LYS 26 10.371 48.918 22.116 1.00 0.00 +ATOM 400 N GLU 27 8.220 48.516 21.601 1.00 0.00 +ATOM 401 H GLU 27 7.371 48.759 21.112 1.00 0.00 +ATOM 402 CA GLU 27 8.160 47.434 22.629 1.00 0.00 +ATOM 403 HA GLU 27 8.636 47.783 23.545 1.00 0.00 +ATOM 404 CB GLU 27 6.723 47.039 22.947 1.00 0.00 +ATOM 405 2HB GLU 27 6.208 46.894 21.997 1.00 0.00 +ATOM 406 3HB GLU 27 6.758 46.093 23.488 1.00 0.00 +ATOM 407 CG GLU 27 5.971 48.075 23.781 1.00 0.00 +ATOM 408 2HG GLU 27 6.472 48.039 24.748 1.00 0.00 +ATOM 409 3HG GLU 27 6.173 49.034 23.303 1.00 0.00 +ATOM 410 CD GLU 27 4.517 47.919 23.975 1.00 0.00 +ATOM 411 OE1 GLU 27 3.830 47.450 23.067 1.00 0.00 +ATOM 412 OE2 GLU 27 3.900 48.247 24.996 1.00 0.00 +ATOM 413 C GLU 27 8.991 46.269 22.136 1.00 0.00 +ATOM 414 O GLU 27 9.814 45.682 22.880 1.00 0.00 +ATOM 415 N LEU 28 8.798 45.896 20.886 1.00 0.00 +ATOM 416 H LEU 28 8.065 46.322 20.337 1.00 0.00 +ATOM 417 CA LEU 28 9.571 44.776 20.282 1.00 0.00 +ATOM 418 HA LEU 28 9.397 43.855 20.839 1.00 0.00 +ATOM 419 CB LEU 28 9.120 44.561 18.821 1.00 0.00 +ATOM 420 2HB LEU 28 8.083 44.229 18.866 1.00 0.00 +ATOM 421 3HB LEU 28 9.171 45.528 18.320 1.00 0.00 +ATOM 422 CG LEU 28 9.953 43.533 18.037 1.00 0.00 +ATOM 423 HG LEU 28 10.994 43.855 18.021 1.00 0.00 +ATOM 424 CD1 LEU 28 9.856 42.168 18.694 1.00 0.00 +ATOM 425 2HD1 LEU 28 8.815 41.845 18.710 1.00 0.00 +ATOM 426 3HD1 LEU 28 10.450 41.449 18.129 1.00 0.00 +ATOM 427 4HD1 LEU 28 10.233 42.228 19.715 1.00 0.00 +ATOM 428 CD2 LEU 28 9.355 43.529 16.621 1.00 0.00 +ATOM 429 2HD2 LEU 28 9.438 44.526 16.188 1.00 0.00 +ATOM 430 3HD2 LEU 28 9.898 42.817 15.999 1.00 0.00 +ATOM 431 4HD2 LEU 28 8.305 43.241 16.670 1.00 0.00 +ATOM 432 C LEU 28 11.036 45.115 20.443 1.00 0.00 +ATOM 433 O LEU 28 11.821 44.226 20.767 1.00 0.00 +ATOM 434 N GLY 29 11.399 46.370 20.252 1.00 0.00 +ATOM 435 H GLY 29 10.664 47.018 20.008 1.00 0.00 +ATOM 436 CA GLY 29 12.770 46.883 20.366 1.00 0.00 +ATOM 437 2HA GLY 29 13.394 46.374 19.631 1.00 0.00 +ATOM 438 3HA GLY 29 12.760 47.952 20.155 1.00 0.00 +ATOM 439 C GLY 29 13.356 46.657 21.755 1.00 0.00 +ATOM 440 O GLY 29 14.485 46.150 21.904 1.00 0.00 +ATOM 441 N THR 30 12.624 47.005 22.805 1.00 0.00 +ATOM 442 H THR 30 11.836 47.626 22.686 1.00 0.00 +ATOM 443 CA THR 30 13.153 46.797 24.169 1.00 0.00 +ATOM 444 HA THR 30 14.238 46.857 24.253 1.00 0.00 +ATOM 445 CB THR 30 12.510 47.726 25.272 1.00 0.00 +ATOM 446 HB THR 30 13.317 48.276 25.757 1.00 0.00 +ATOM 447 CG2 THR 30 11.505 48.704 24.702 1.00 0.00 +ATOM 448 2HG2 THR 30 10.698 48.155 24.217 1.00 0.00 +ATOM 449 3HG2 THR 30 11.096 49.316 25.506 1.00 0.00 +ATOM 450 4HG2 THR 30 11.996 49.346 23.971 1.00 0.00 +ATOM 451 OG1 THR 30 12.010 46.918 26.379 1.00 0.00 +ATOM 452 HG1 THR 30 11.621 47.491 27.044 1.00 0.00 +ATOM 453 C THR 30 13.268 45.312 24.446 1.00 0.00 +ATOM 454 O THR 30 14.269 44.943 25.120 1.00 0.00 +ATOM 455 N VAL 31 12.361 44.497 23.923 1.00 0.00 +ATOM 456 H VAL 31 11.498 44.793 23.489 1.00 0.00 +ATOM 457 CA VAL 31 12.557 43.050 24.184 1.00 0.00 +ATOM 458 HA VAL 31 12.822 42.865 25.225 1.00 0.00 +ATOM 459 CB VAL 31 11.356 42.183 23.826 1.00 0.00 +ATOM 460 HB VAL 31 11.076 42.395 22.794 1.00 0.00 +ATOM 461 CG1 VAL 31 11.666 40.694 23.973 1.00 0.00 +ATOM 462 2HG1 VAL 31 11.946 40.481 25.005 1.00 0.00 +ATOM 463 3HG1 VAL 31 10.784 40.111 23.708 1.00 0.00 +ATOM 464 4HG1 VAL 31 12.490 40.427 23.311 1.00 0.00 +ATOM 465 CG2 VAL 31 10.130 42.550 24.637 1.00 0.00 +ATOM 466 2HG2 VAL 31 9.867 43.591 24.448 1.00 0.00 +ATOM 467 3HG2 VAL 31 9.298 41.907 24.350 1.00 0.00 +ATOM 468 4HG2 VAL 31 10.342 42.416 25.698 1.00 0.00 +ATOM 469 C VAL 31 13.859 42.548 23.547 1.00 0.00 +ATOM 470 O VAL 31 14.644 41.851 24.241 1.00 0.00 +ATOM 471 N MET 32 14.089 42.856 22.295 1.00 0.00 +ATOM 472 H MET 32 13.374 43.346 21.777 1.00 0.00 +ATOM 473 CA MET 32 15.291 42.403 21.571 1.00 0.00 +ATOM 474 HA MET 32 15.357 41.318 21.650 1.00 0.00 +ATOM 475 CB MET 32 15.271 42.783 20.095 1.00 0.00 +ATOM 476 2HB MET 32 15.376 43.866 20.027 1.00 0.00 +ATOM 477 3HB MET 32 16.125 42.305 19.615 1.00 0.00 +ATOM 478 CG MET 32 14.010 42.360 19.406 1.00 0.00 +ATOM 479 2HG MET 32 13.152 42.716 19.976 1.00 0.00 +ATOM 480 3HG MET 32 13.985 42.791 18.405 1.00 0.00 +ATOM 481 SD MET 32 13.933 40.545 19.279 1.00 0.00 +ATOM 482 CE MET 32 14.898 40.274 17.785 1.00 0.00 +ATOM 483 2HE MET 32 15.907 40.660 17.929 1.00 0.00 +ATOM 484 3HE MET 32 14.945 39.206 17.571 1.00 0.00 +ATOM 485 4HE MET 32 14.427 40.791 16.949 1.00 0.00 +ATOM 486 C MET 32 16.574 42.876 22.235 1.00 0.00 +ATOM 487 O MET 32 17.509 42.058 22.382 1.00 0.00 +ATOM 488 N ARG 33 16.621 44.134 22.599 1.00 0.00 +ATOM 489 H ARG 33 15.843 44.728 22.349 1.00 0.00 +ATOM 490 CA ARG 33 17.784 44.748 23.248 1.00 0.00 +ATOM 491 HA ARG 33 18.673 44.590 22.638 1.00 0.00 +ATOM 492 CB ARG 33 17.570 46.244 23.418 1.00 0.00 +ATOM 493 2HB ARG 33 16.589 46.341 23.883 1.00 0.00 +ATOM 494 3HB ARG 33 18.338 46.564 24.122 1.00 0.00 +ATOM 495 CG ARG 33 17.629 47.108 22.183 1.00 0.00 +ATOM 496 2HG ARG 33 18.461 46.747 21.579 1.00 0.00 +ATOM 497 3HG ARG 33 16.695 46.957 21.642 1.00 0.00 +ATOM 498 CD ARG 33 17.810 48.548 22.459 1.00 0.00 +ATOM 499 2HD ARG 33 18.615 48.688 23.180 1.00 0.00 +ATOM 500 3HD ARG 33 18.054 49.074 21.536 1.00 0.00 +ATOM 501 NE ARG 33 16.577 49.120 23.014 1.00 0.00 +ATOM 502 HE ARG 33 16.430 49.164 24.012 1.00 0.00 +ATOM 503 CZ ARG 33 15.634 49.620 22.208 1.00 0.00 +ATOM 504 NH1 ARG 33 15.800 49.648 20.889 1.00 0.00 +ATOM 505 2HH1 ARG 33 16.651 49.287 20.482 1.00 0.00 +ATOM 506 3HH1 ARG 33 15.074 50.030 20.300 1.00 0.00 +ATOM 507 NH2 ARG 33 14.504 50.069 22.751 1.00 0.00 +ATOM 508 2HH2 ARG 33 14.376 50.026 23.752 1.00 0.00 +ATOM 509 3HH2 ARG 33 13.780 50.450 22.159 1.00 0.00 +ATOM 510 C ARG 33 18.127 44.071 24.577 1.00 0.00 +ATOM 511 O ARG 33 19.310 44.062 24.976 1.00 0.00 +ATOM 512 N SER 34 17.130 43.532 25.237 1.00 0.00 +ATOM 513 H SER 34 16.182 43.629 24.903 1.00 0.00 +ATOM 514 CA SER 34 17.351 42.851 26.531 1.00 0.00 +ATOM 515 HA SER 34 18.101 43.415 27.086 1.00 0.00 +ATOM 516 CB SER 34 16.109 42.734 27.380 1.00 0.00 +ATOM 517 2HB SER 34 16.408 42.539 28.410 1.00 0.00 +ATOM 518 3HB SER 34 15.564 43.677 27.332 1.00 0.00 +ATOM 519 OG SER 34 15.277 41.685 26.924 1.00 0.00 +ATOM 520 HG SER 34 14.496 41.632 27.479 1.00 0.00 +ATOM 521 C SER 34 17.960 41.476 26.233 1.00 0.00 +ATOM 522 O SER 34 18.483 40.814 27.143 1.00 0.00 +ATOM 523 N LEU 35 17.885 41.105 24.961 1.00 0.00 +ATOM 524 H LEU 35 17.370 41.674 24.304 1.00 0.00 +ATOM 525 CA LEU 35 18.426 39.820 24.495 1.00 0.00 +ATOM 526 HA LEU 35 18.545 39.131 25.331 1.00 0.00 +ATOM 527 CB LEU 35 17.456 39.202 23.487 1.00 0.00 +ATOM 528 2HB LEU 35 17.398 39.963 22.709 1.00 0.00 +ATOM 529 3HB LEU 35 17.971 38.324 23.097 1.00 0.00 +ATOM 530 CG LEU 35 16.059 38.816 23.920 1.00 0.00 +ATOM 531 HG LEU 35 15.546 39.714 24.264 1.00 0.00 +ATOM 532 CD1 LEU 35 15.269 38.185 22.783 1.00 0.00 +ATOM 533 2HD1 LEU 35 15.781 37.286 22.439 1.00 0.00 +ATOM 534 3HD1 LEU 35 14.271 37.922 23.135 1.00 0.00 +ATOM 535 4HD1 LEU 35 15.188 38.894 21.959 1.00 0.00 +ATOM 536 CD2 LEU 35 16.137 37.838 25.090 1.00 0.00 +ATOM 537 2HD2 LEU 35 16.657 38.309 25.924 1.00 0.00 +ATOM 538 3HD2 LEU 35 15.130 37.561 25.401 1.00 0.00 +ATOM 539 4HD2 LEU 35 16.680 36.945 24.782 1.00 0.00 +ATOM 540 C LEU 35 19.841 39.972 23.945 1.00 0.00 +ATOM 541 O LEU 35 20.410 38.948 23.530 1.00 0.00 +ATOM 542 N GLY 36 20.405 41.168 23.943 1.00 0.00 +ATOM 543 H GLY 36 19.906 41.972 24.298 1.00 0.00 +ATOM 544 CA GLY 36 21.774 41.366 23.425 1.00 0.00 +ATOM 545 2HA GLY 36 22.224 42.207 23.953 1.00 0.00 +ATOM 546 3HA GLY 36 22.351 40.463 23.623 1.00 0.00 +ATOM 547 C GLY 36 21.797 41.652 21.924 1.00 0.00 +ATOM 548 O GLY 36 22.816 41.594 21.213 1.00 0.00 +ATOM 549 N GLN 37 20.638 42.015 21.427 1.00 0.00 +ATOM 550 H GLN 37 19.848 42.100 22.051 1.00 0.00 +ATOM 551 CA GLN 37 20.442 42.345 19.998 1.00 0.00 +ATOM 552 HA GLN 37 21.354 42.211 19.416 1.00 0.00 +ATOM 553 CB GLN 37 19.403 41.374 19.495 1.00 0.00 +ATOM 554 2HB GLN 37 19.394 40.602 20.265 1.00 0.00 +ATOM 555 3HB GLN 37 18.480 41.951 19.549 1.00 0.00 +ATOM 556 CG GLN 37 19.511 40.733 18.149 1.00 0.00 +ATOM 557 2HG GLN 37 18.881 41.265 17.436 1.00 0.00 +ATOM 558 3HG GLN 37 20.538 40.717 17.785 1.00 0.00 +ATOM 559 CD GLN 37 19.014 39.301 18.263 1.00 0.00 +ATOM 560 OE1 GLN 37 18.387 38.761 17.367 1.00 0.00 +ATOM 561 NE2 GLN 37 19.300 38.714 19.428 1.00 0.00 +ATOM 562 2HE2 GLN 37 19.009 37.761 19.595 1.00 0.00 +ATOM 563 3HE2 GLN 37 19.806 39.225 20.137 1.00 0.00 +ATOM 564 C GLN 37 19.920 43.775 19.921 1.00 0.00 +ATOM 565 O GLN 37 18.896 44.034 20.578 1.00 0.00 +ATOM 566 N ASN 38 20.600 44.625 19.179 1.00 0.00 +ATOM 567 H ASN 38 21.512 44.385 18.818 1.00 0.00 +ATOM 568 CA ASN 38 20.142 46.026 19.052 1.00 0.00 +ATOM 569 HA ASN 38 19.172 46.149 19.534 1.00 0.00 +ATOM 570 CB ASN 38 21.138 46.955 19.722 1.00 0.00 +ATOM 571 2HB ASN 38 22.101 46.824 19.229 1.00 0.00 +ATOM 572 3HB ASN 38 20.769 47.964 19.536 1.00 0.00 +ATOM 573 CG ASN 38 21.331 46.776 21.220 1.00 0.00 +ATOM 574 OD1 ASN 38 21.697 45.729 21.775 1.00 0.00 +ATOM 575 ND2 ASN 38 21.116 47.842 22.006 1.00 0.00 +ATOM 576 2HD2 ASN 38 21.234 47.761 23.006 1.00 0.00 +ATOM 577 3HD2 ASN 38 20.837 48.721 21.594 1.00 0.00 +ATOM 578 C ASN 38 19.797 46.268 17.576 1.00 0.00 +ATOM 579 O ASN 38 20.572 46.811 16.765 1.00 0.00 +ATOM 580 N PRO 39 18.587 45.850 17.223 1.00 0.00 +ATOM 581 CD PRO 39 17.583 45.217 18.091 1.00 0.00 +ATOM 582 2HD PRO 39 17.477 45.811 18.999 1.00 0.00 +ATOM 583 3HD PRO 39 17.923 44.214 18.351 1.00 0.00 +ATOM 584 CG PRO 39 16.311 45.200 17.250 1.00 0.00 +ATOM 585 2HG PRO 39 15.712 46.084 17.470 1.00 0.00 +ATOM 586 3HG PRO 39 15.732 44.304 17.476 1.00 0.00 +ATOM 587 CB PRO 39 16.778 45.193 15.807 1.00 0.00 +ATOM 588 2HB PRO 39 16.040 45.707 15.191 1.00 0.00 +ATOM 589 3HB PRO 39 16.978 44.207 15.387 1.00 0.00 +ATOM 590 CA PRO 39 18.069 46.009 15.859 1.00 0.00 +ATOM 591 HA PRO 39 18.799 45.619 15.149 1.00 0.00 +ATOM 592 C PRO 39 17.816 47.480 15.568 1.00 0.00 +ATOM 593 O PRO 39 17.657 48.313 16.486 1.00 0.00 +ATOM 594 N THR 40 17.786 47.780 14.276 1.00 0.00 +ATOM 595 H THR 40 17.973 47.089 13.563 1.00 0.00 +ATOM 596 CA THR 40 17.541 49.173 13.853 1.00 0.00 +ATOM 597 HA THR 40 17.868 49.870 14.624 1.00 0.00 +ATOM 598 CB THR 40 18.321 49.490 12.526 1.00 0.00 +ATOM 599 HB THR 40 18.176 50.552 12.326 1.00 0.00 +ATOM 600 CG2 THR 40 19.820 49.177 12.561 1.00 0.00 +ATOM 601 2HG2 THR 40 19.965 48.115 12.760 1.00 0.00 +ATOM 602 3HG2 THR 40 20.267 49.430 11.600 1.00 0.00 +ATOM 603 4HG2 THR 40 20.296 49.762 13.348 1.00 0.00 +ATOM 604 OG1 THR 40 17.668 48.675 11.496 1.00 0.00 +ATOM 605 HG1 THR 40 18.099 48.822 10.651 1.00 0.00 +ATOM 606 C THR 40 16.027 49.337 13.701 1.00 0.00 +ATOM 607 O THR 40 15.334 48.317 13.644 1.00 0.00 +ATOM 608 N GLU 41 15.558 50.570 13.614 1.00 0.00 +ATOM 609 H GLU 41 16.157 51.371 13.755 1.00 0.00 +ATOM 610 CA GLU 41 14.113 50.802 13.422 1.00 0.00 +ATOM 611 HA GLU 41 13.563 50.324 14.232 1.00 0.00 +ATOM 612 CB GLU 41 13.777 52.287 13.415 1.00 0.00 +ATOM 613 2HB GLU 41 14.285 52.681 14.296 1.00 0.00 +ATOM 614 3HB GLU 41 14.262 52.667 12.516 1.00 0.00 +ATOM 615 CG GLU 41 12.330 52.725 13.430 1.00 0.00 +ATOM 616 2HG GLU 41 12.387 53.772 13.133 1.00 0.00 +ATOM 617 3HG GLU 41 11.910 52.138 12.613 1.00 0.00 +ATOM 618 CD GLU 41 11.457 52.597 14.634 1.00 0.00 +ATOM 619 OE1 GLU 41 12.059 52.647 15.735 1.00 0.00 +ATOM 620 OE2 GLU 41 10.234 52.468 14.557 1.00 0.00 +ATOM 621 C GLU 41 13.674 50.087 12.148 1.00 0.00 +ATOM 622 O GLU 41 12.604 49.451 12.118 1.00 0.00 +ATOM 623 N ALA 42 14.472 50.099 11.093 1.00 0.00 +ATOM 624 H ALA 42 15.325 50.638 11.140 1.00 0.00 +ATOM 625 CA ALA 42 14.141 49.427 9.828 1.00 0.00 +ATOM 626 HA ALA 42 13.224 49.885 9.458 1.00 0.00 +ATOM 627 CB ALA 42 15.248 49.641 8.791 1.00 0.00 +ATOM 628 2HB ALA 42 16.171 49.180 9.143 1.00 0.00 +ATOM 629 3HB ALA 42 14.953 49.186 7.845 1.00 0.00 +ATOM 630 4HB ALA 42 15.409 50.709 8.646 1.00 0.00 +ATOM 631 C ALA 42 13.881 47.943 9.998 1.00 0.00 +ATOM 632 O ALA 42 12.939 47.338 9.458 1.00 0.00 +ATOM 633 N GLU 43 14.771 47.307 10.752 1.00 0.00 +ATOM 634 H GLU 43 15.565 47.804 11.129 1.00 0.00 +ATOM 635 CA GLU 43 14.658 45.869 11.023 1.00 0.00 +ATOM 636 HA GLU 43 14.499 45.347 10.079 1.00 0.00 +ATOM 637 CB GLU 43 15.904 45.297 11.693 1.00 0.00 +ATOM 638 2HB GLU 43 16.175 45.980 12.498 1.00 0.00 +ATOM 639 3HB GLU 43 15.624 44.332 12.115 1.00 0.00 +ATOM 640 CG GLU 43 17.102 45.115 10.752 1.00 0.00 +ATOM 641 2HG GLU 43 16.949 44.128 10.316 1.00 0.00 +ATOM 642 3HG GLU 43 17.030 45.872 9.971 1.00 0.00 +ATOM 643 CD GLU 43 18.461 45.177 11.384 1.00 0.00 +ATOM 644 OE1 GLU 43 18.727 45.739 12.437 1.00 0.00 +ATOM 645 OE2 GLU 43 19.328 44.616 10.672 1.00 0.00 +ATOM 646 C GLU 43 13.432 45.643 11.912 1.00 0.00 +ATOM 647 O GLU 43 12.753 44.655 11.678 1.00 0.00 +ATOM 648 N LEU 44 13.181 46.544 12.845 1.00 0.00 +ATOM 649 H LEU 44 13.840 47.295 12.995 1.00 0.00 +ATOM 650 CA LEU 44 12.024 46.429 13.766 1.00 0.00 +ATOM 651 HA LEU 44 12.017 45.448 14.242 1.00 0.00 +ATOM 652 CB LEU 44 12.125 47.492 14.846 1.00 0.00 +ATOM 653 2HB LEU 44 12.930 48.095 14.427 1.00 0.00 +ATOM 654 3HB LEU 44 11.187 48.043 14.781 1.00 0.00 +ATOM 655 CG LEU 44 12.428 47.183 16.295 1.00 0.00 +ATOM 656 HG LEU 44 11.491 47.287 16.841 1.00 0.00 +ATOM 657 CD1 LEU 44 13.007 45.806 16.543 1.00 0.00 +ATOM 658 2HD1 LEU 44 13.945 45.702 15.997 1.00 0.00 +ATOM 659 3HD1 LEU 44 13.191 45.675 17.609 1.00 0.00 +ATOM 660 4HD1 LEU 44 12.302 45.048 16.201 1.00 0.00 +ATOM 661 CD2 LEU 44 13.373 48.247 16.860 1.00 0.00 +ATOM 662 2HD2 LEU 44 12.901 49.227 16.790 1.00 0.00 +ATOM 663 3HD2 LEU 44 13.590 48.023 17.904 1.00 0.00 +ATOM 664 4HD2 LEU 44 14.301 48.250 16.289 1.00 0.00 +ATOM 665 C LEU 44 10.755 46.492 12.915 1.00 0.00 +ATOM 666 O LEU 44 9.849 45.688 13.089 1.00 0.00 +ATOM 667 N GLN 45 10.717 47.363 11.909 1.00 0.00 +ATOM 668 H GLN 45 11.437 48.065 11.814 1.00 0.00 +ATOM 669 CA GLN 45 9.529 47.460 11.046 1.00 0.00 +ATOM 670 HA GLN 45 8.619 47.474 11.645 1.00 0.00 +ATOM 671 CB GLN 45 9.607 48.764 10.244 1.00 0.00 +ATOM 672 2HB GLN 45 9.868 49.582 10.915 1.00 0.00 +ATOM 673 3HB GLN 45 10.374 48.666 9.476 1.00 0.00 +ATOM 674 CG GLN 45 8.265 49.056 9.587 1.00 0.00 +ATOM 675 2HG GLN 45 8.382 49.905 8.913 1.00 0.00 +ATOM 676 3HG GLN 45 7.936 48.185 9.020 1.00 0.00 +ATOM 677 CD GLN 45 7.204 49.395 10.612 1.00 0.00 +ATOM 678 OE1 GLN 45 6.141 48.787 10.645 1.00 0.00 +ATOM 679 NE2 GLN 45 7.530 50.394 11.434 1.00 0.00 +ATOM 680 2HE2 GLN 45 6.881 50.687 12.150 1.00 0.00 +ATOM 681 3HE2 GLN 45 8.425 50.852 11.337 1.00 0.00 +ATOM 682 C GLN 45 9.283 46.208 10.224 1.00 0.00 +ATOM 683 O GLN 45 8.121 45.751 10.085 1.00 0.00 +ATOM 684 N ASP 46 10.320 45.584 9.662 1.00 0.00 +ATOM 685 H ASP 46 11.235 46.006 9.730 1.00 0.00 +ATOM 686 CA ASP 46 10.179 44.341 8.880 1.00 0.00 +ATOM 687 HA ASP 46 9.448 44.487 8.085 1.00 0.00 +ATOM 688 CB ASP 46 11.518 43.946 8.248 1.00 0.00 +ATOM 689 2HB ASP 46 12.315 44.114 8.972 1.00 0.00 +ATOM 690 3HB ASP 46 11.479 42.888 7.991 1.00 0.00 +ATOM 691 CG ASP 46 11.792 44.763 6.994 1.00 0.00 +ATOM 692 OD1 ASP 46 10.900 45.179 6.250 1.00 0.00 +ATOM 693 OD2 ASP 46 13.003 44.962 6.817 1.00 0.00 +ATOM 694 C ASP 46 9.629 43.199 9.746 1.00 0.00 +ATOM 695 O ASP 46 8.795 42.418 9.293 1.00 0.00 +ATOM 696 N MET 47 10.105 43.139 10.978 1.00 0.00 +ATOM 697 H MET 47 10.871 43.725 11.276 1.00 0.00 +ATOM 698 CA MET 47 9.613 42.106 11.907 1.00 0.00 +ATOM 699 HA MET 47 9.711 41.125 11.443 1.00 0.00 +ATOM 700 CB MET 47 10.404 42.111 13.206 1.00 0.00 +ATOM 701 2HB MET 47 10.211 43.055 13.716 1.00 0.00 +ATOM 702 3HB MET 47 10.047 41.286 13.823 1.00 0.00 +ATOM 703 CG MET 47 11.882 41.960 12.974 1.00 0.00 +ATOM 704 2HG MET 47 12.077 41.163 12.257 1.00 0.00 +ATOM 705 3HG MET 47 12.308 42.893 12.605 1.00 0.00 +ATOM 706 SD MET 47 12.662 41.534 14.575 1.00 0.00 +ATOM 707 CE MET 47 14.268 42.304 14.343 1.00 0.00 +ATOM 708 2HE MET 47 14.139 43.374 14.182 1.00 0.00 +ATOM 709 3HE MET 47 14.881 42.142 15.230 1.00 0.00 +ATOM 710 4HE MET 47 14.761 41.863 13.476 1.00 0.00 +ATOM 711 C MET 47 8.117 42.253 12.128 1.00 0.00 +ATOM 712 O MET 47 7.376 41.226 12.098 1.00 0.00 +ATOM 713 N ILE 48 7.636 43.455 12.372 1.00 0.00 +ATOM 714 H ILE 48 8.276 44.231 12.466 1.00 0.00 +ATOM 715 CA ILE 48 6.206 43.697 12.614 1.00 0.00 +ATOM 716 HA ILE 48 5.709 42.975 13.261 1.00 0.00 +ATOM 717 CB ILE 48 6.011 45.145 13.198 1.00 0.00 +ATOM 718 HB ILE 48 6.726 45.821 12.729 1.00 0.00 +ATOM 719 CG2 ILE 48 4.573 45.640 12.915 1.00 0.00 +ATOM 720 2HG2 ILE 48 3.857 44.965 13.384 1.00 0.00 +ATOM 721 3HG2 ILE 48 4.447 46.643 13.323 1.00 0.00 +ATOM 722 4HG2 ILE 48 4.401 45.661 11.839 1.00 0.00 +ATOM 723 CG1 ILE 48 6.451 45.096 14.682 1.00 0.00 +ATOM 724 2HG1 ILE 48 6.566 44.040 14.927 1.00 0.00 +ATOM 725 3HG1 ILE 48 7.424 45.586 14.724 1.00 0.00 +ATOM 726 CD1 ILE 48 5.499 45.757 15.695 1.00 0.00 +ATOM 727 2HD1 ILE 48 4.526 45.267 15.654 1.00 0.00 +ATOM 728 3HD1 ILE 48 5.912 45.660 16.699 1.00 0.00 +ATOM 729 4HD1 ILE 48 5.384 46.813 15.451 1.00 0.00 +ATOM 730 C ILE 48 5.402 43.465 11.344 1.00 0.00 +ATOM 731 O ILE 48 4.348 42.828 11.327 1.00 0.00 +ATOM 732 N ASN 49 5.949 43.935 10.232 1.00 0.00 +ATOM 733 H ASN 49 6.816 44.451 10.272 1.00 0.00 +ATOM 734 CA ASN 49 5.295 43.775 8.930 1.00 0.00 +ATOM 735 HA ASN 49 4.350 44.318 8.955 1.00 0.00 +ATOM 736 CB ASN 49 6.131 44.298 7.750 1.00 0.00 +ATOM 737 2HB ASN 49 7.177 44.040 7.914 1.00 0.00 +ATOM 738 3HB ASN 49 5.792 43.861 6.810 1.00 0.00 +ATOM 739 CG ASN 49 6.012 45.816 7.653 1.00 0.00 +ATOM 740 OD1 ASN 49 6.704 46.424 6.834 1.00 0.00 +ATOM 741 ND2 ASN 49 5.155 46.325 8.517 1.00 0.00 +ATOM 742 2HD2 ASN 49 4.998 47.322 8.540 1.00 0.00 +ATOM 743 3HD2 ASN 49 4.660 45.715 9.152 1.00 0.00 +ATOM 744 C ASN 49 4.944 42.313 8.654 1.00 0.00 +ATOM 745 O ASN 49 3.850 41.993 8.201 1.00 0.00 +ATOM 746 N GLU 50 5.899 41.451 8.898 1.00 0.00 +ATOM 747 H GLU 50 6.807 41.753 9.223 1.00 0.00 +ATOM 748 CA GLU 50 5.680 40.017 8.679 1.00 0.00 +ATOM 749 HA GLU 50 5.480 39.795 7.631 1.00 0.00 +ATOM 750 CB GLU 50 6.980 39.306 9.092 1.00 0.00 +ATOM 751 2HB GLU 50 7.749 39.784 8.485 1.00 0.00 +ATOM 752 3HB GLU 50 7.116 39.586 10.136 1.00 0.00 +ATOM 753 CG GLU 50 7.091 37.803 8.955 1.00 0.00 +ATOM 754 2HG GLU 50 6.208 37.390 9.443 1.00 0.00 +ATOM 755 3HG GLU 50 7.043 37.599 7.885 1.00 0.00 +ATOM 756 CD GLU 50 8.324 37.167 9.530 1.00 0.00 +ATOM 757 OE1 GLU 50 9.213 38.003 9.794 1.00 0.00 +ATOM 758 OE2 GLU 50 8.439 35.960 9.721 1.00 0.00 +ATOM 759 C GLU 50 4.520 39.397 9.443 1.00 0.00 +ATOM 760 O GLU 50 3.896 38.441 8.950 1.00 0.00 +ATOM 761 N VAL 51 4.220 39.902 10.627 1.00 0.00 +ATOM 762 H VAL 51 4.802 40.655 10.964 1.00 0.00 +ATOM 763 CA VAL 51 3.156 39.398 11.506 1.00 0.00 +ATOM 764 HA VAL 51 2.759 38.424 11.220 1.00 0.00 +ATOM 765 CB VAL 51 3.707 39.303 12.952 1.00 0.00 +ATOM 766 HB VAL 51 3.064 38.638 13.529 1.00 0.00 +ATOM 767 CG1 VAL 51 5.122 38.766 12.957 1.00 0.00 +ATOM 768 2HG1 VAL 51 5.765 39.431 12.380 1.00 0.00 +ATOM 769 3HG1 VAL 51 5.486 38.709 13.983 1.00 0.00 +ATOM 770 4HG1 VAL 51 5.135 37.771 12.511 1.00 0.00 +ATOM 771 CG2 VAL 51 3.649 40.601 13.714 1.00 0.00 +ATOM 772 2HG2 VAL 51 2.614 40.935 13.785 1.00 0.00 +ATOM 773 3HG2 VAL 51 4.052 40.453 14.716 1.00 0.00 +ATOM 774 4HG2 VAL 51 4.239 41.355 13.193 1.00 0.00 +ATOM 775 C VAL 51 1.880 40.207 11.501 1.00 0.00 +ATOM 776 O VAL 51 0.810 39.722 11.892 1.00 0.00 +ATOM 777 N ASP 52 1.965 41.461 11.075 1.00 0.00 +ATOM 778 H ASP 52 2.852 41.884 10.844 1.00 0.00 +ATOM 779 CA ASP 52 0.738 42.329 11.068 1.00 0.00 +ATOM 780 HA ASP 52 0.068 42.152 11.910 1.00 0.00 +ATOM 781 CB ASP 52 1.338 43.730 11.207 1.00 0.00 +ATOM 782 2HB ASP 52 1.897 43.743 12.143 1.00 0.00 +ATOM 783 3HB ASP 52 2.016 43.930 10.377 1.00 0.00 +ATOM 784 CG ASP 52 0.256 44.800 11.247 1.00 0.00 +ATOM 785 OD1 ASP 52 -0.834 44.378 11.658 1.00 0.00 +ATOM 786 OD2 ASP 52 0.621 45.908 10.829 1.00 0.00 +ATOM 787 C ASP 52 -0.171 42.108 9.888 1.00 0.00 +ATOM 788 O ASP 52 -0.065 42.685 8.791 1.00 0.00 +ATOM 789 N ALA 53 -1.135 41.207 10.062 1.00 0.00 +ATOM 790 H ALA 53 -1.093 40.678 10.922 1.00 0.00 +ATOM 791 CA ALA 53 -2.114 40.819 9.062 1.00 0.00 +ATOM 792 HA ALA 53 -1.500 40.571 8.196 1.00 0.00 +ATOM 793 CB ALA 53 -2.829 39.552 9.532 1.00 0.00 +ATOM 794 2HB ALA 53 -3.455 39.786 10.393 1.00 0.00 +ATOM 795 3HB ALA 53 -3.451 39.165 8.725 1.00 0.00 +ATOM 796 4HB ALA 53 -2.091 38.801 9.814 1.00 0.00 +ATOM 797 C ALA 53 -3.085 41.892 8.609 1.00 0.00 +ATOM 798 O ALA 53 -3.364 41.876 7.392 1.00 0.00 +ATOM 799 N ASP 54 -3.542 42.783 9.458 1.00 0.00 +ATOM 800 H ASP 54 -3.252 42.688 10.421 1.00 0.00 +ATOM 801 CA ASP 54 -4.498 43.838 9.122 1.00 0.00 +ATOM 802 HA ASP 54 -5.048 43.566 8.221 1.00 0.00 +ATOM 803 CB ASP 54 -5.501 44.035 10.269 1.00 0.00 +ATOM 804 2HB ASP 54 -6.220 44.762 9.892 1.00 0.00 +ATOM 805 3HB ASP 54 -6.010 43.092 10.467 1.00 0.00 +ATOM 806 CG ASP 54 -4.887 44.551 11.543 1.00 0.00 +ATOM 807 OD1 ASP 54 -3.669 44.751 11.695 1.00 0.00 +ATOM 808 OD2 ASP 54 -5.642 44.742 12.521 1.00 0.00 +ATOM 809 C ASP 54 -3.865 45.184 8.763 1.00 0.00 +ATOM 810 O ASP 54 -4.609 46.155 8.577 1.00 0.00 +ATOM 811 N GLY 55 -2.563 45.224 8.731 1.00 0.00 +ATOM 812 H GLY 55 -2.117 44.350 8.968 1.00 0.00 +ATOM 813 CA GLY 55 -1.733 46.342 8.405 1.00 0.00 +ATOM 814 2HA GLY 55 -0.706 46.007 8.553 1.00 0.00 +ATOM 815 3HA GLY 55 -1.901 46.542 7.347 1.00 0.00 +ATOM 816 C GLY 55 -1.950 47.607 9.181 1.00 0.00 +ATOM 817 O GLY 55 -1.666 48.677 8.614 1.00 0.00 +ATOM 818 N ASN 56 -2.382 47.482 10.428 1.00 0.00 +ATOM 819 H ASN 56 -2.708 46.580 10.744 1.00 0.00 +ATOM 820 CA ASN 56 -2.608 48.645 11.292 1.00 0.00 +ATOM 821 HA ASN 56 -2.811 49.508 10.658 1.00 0.00 +ATOM 822 CB ASN 56 -3.772 48.467 12.260 1.00 0.00 +ATOM 823 2HB ASN 56 -4.073 49.448 12.627 1.00 0.00 +ATOM 824 3HB ASN 56 -4.614 47.996 11.752 1.00 0.00 +ATOM 825 CG ASN 56 -3.377 47.606 13.445 1.00 0.00 +ATOM 826 OD1 ASN 56 -2.429 46.793 13.325 1.00 0.00 +ATOM 827 ND2 ASN 56 -4.074 47.746 14.552 1.00 0.00 +ATOM 828 2HD2 ASN 56 -3.843 47.191 15.364 1.00 0.00 +ATOM 829 3HD2 ASN 56 -4.837 48.407 14.585 1.00 0.00 +ATOM 830 C ASN 56 -1.325 49.102 11.956 1.00 0.00 +ATOM 831 O ASN 56 -1.383 50.118 12.688 1.00 0.00 +ATOM 832 N GLY 57 -0.224 48.406 11.780 1.00 0.00 +ATOM 833 H GLY 57 -0.267 47.558 11.233 1.00 0.00 +ATOM 834 CA GLY 57 1.053 48.800 12.337 1.00 0.00 +ATOM 835 2HA GLY 57 1.789 48.512 11.587 1.00 0.00 +ATOM 836 3HA GLY 57 1.009 49.887 12.404 1.00 0.00 +ATOM 837 C GLY 57 1.474 48.240 13.681 1.00 0.00 +ATOM 838 O GLY 57 2.604 48.563 14.089 1.00 0.00 +ATOM 839 N THR 58 0.599 47.451 14.306 1.00 0.00 +ATOM 840 H THR 58 -0.294 47.196 13.909 1.00 0.00 +ATOM 841 CA THR 58 0.964 46.893 15.618 1.00 0.00 +ATOM 842 HA THR 58 2.043 46.984 15.739 1.00 0.00 +ATOM 843 CB THR 58 0.256 47.655 16.807 1.00 0.00 +ATOM 844 HB THR 58 0.498 47.105 17.716 1.00 0.00 +ATOM 845 CG2 THR 58 0.663 49.129 16.976 1.00 0.00 +ATOM 846 2HG2 THR 58 0.421 49.680 16.067 1.00 0.00 +ATOM 847 3HG2 THR 58 0.122 49.562 17.818 1.00 0.00 +ATOM 848 4HG2 THR 58 1.735 49.191 17.163 1.00 0.00 +ATOM 849 OG1 THR 58 -1.157 47.624 16.526 1.00 0.00 +ATOM 850 HG1 THR 58 -1.632 48.078 17.226 1.00 0.00 +ATOM 851 C THR 58 0.452 45.439 15.558 1.00 0.00 +ATOM 852 O THR 58 -0.391 45.099 14.724 1.00 0.00 +ATOM 853 N ILE 59 0.994 44.734 16.558 1.00 0.00 +ATOM 854 H ILE 59 1.816 44.983 17.089 1.00 0.00 +ATOM 855 CA ILE 59 0.513 43.331 16.621 1.00 0.00 +ATOM 856 HA ILE 59 -0.382 43.024 16.079 1.00 0.00 +ATOM 857 CB ILE 59 1.652 42.318 16.352 1.00 0.00 +ATOM 858 HB ILE 59 1.319 41.785 15.462 1.00 0.00 +ATOM 859 CG2 ILE 59 3.094 42.803 16.148 1.00 0.00 +ATOM 860 2HG2 ILE 59 3.428 43.336 17.038 1.00 0.00 +ATOM 861 3HG2 ILE 59 3.745 41.946 15.973 1.00 0.00 +ATOM 862 4HG2 ILE 59 3.135 43.471 15.288 1.00 0.00 +ATOM 863 CG1 ILE 59 1.563 41.066 17.280 1.00 0.00 +ATOM 864 2HG1 ILE 59 2.549 40.607 17.350 1.00 0.00 +ATOM 865 3HG1 ILE 59 1.239 41.383 18.271 1.00 0.00 +ATOM 866 CD1 ILE 59 0.556 40.040 16.713 1.00 0.00 +ATOM 867 2HD1 ILE 59 0.879 39.722 15.722 1.00 0.00 +ATOM 868 3HD1 ILE 59 0.508 39.174 17.374 1.00 0.00 +ATOM 869 4HD1 ILE 59 -0.430 40.499 16.643 1.00 0.00 +ATOM 870 C ILE 59 -0.367 43.200 17.872 1.00 0.00 +ATOM 871 O ILE 59 0.015 43.642 18.955 1.00 0.00 +ATOM 872 N ASP 60 -1.499 42.592 17.643 1.00 0.00 +ATOM 873 H ASP 60 -1.711 42.373 16.680 1.00 0.00 +ATOM 874 CA ASP 60 -2.517 42.309 18.661 1.00 0.00 +ATOM 875 HA ASP 60 -2.261 42.883 19.552 1.00 0.00 +ATOM 876 CB ASP 60 -3.929 42.651 18.256 1.00 0.00 +ATOM 877 2HB ASP 60 -4.559 42.463 19.125 1.00 0.00 +ATOM 878 3HB ASP 60 -3.877 43.724 18.071 1.00 0.00 +ATOM 879 CG ASP 60 -4.516 41.964 17.054 1.00 0.00 +ATOM 880 OD1 ASP 60 -4.024 40.917 16.573 1.00 0.00 +ATOM 881 OD2 ASP 60 -5.554 42.440 16.561 1.00 0.00 +ATOM 882 C ASP 60 -2.365 40.817 19.055 1.00 0.00 +ATOM 883 O ASP 60 -1.551 40.126 18.437 1.00 0.00 +ATOM 884 N PHE 61 -3.115 40.401 20.058 1.00 0.00 +ATOM 885 H PHE 61 -3.651 41.049 20.618 1.00 0.00 +ATOM 886 CA PHE 61 -3.021 38.984 20.513 1.00 0.00 +ATOM 887 HA PHE 61 -1.985 38.728 20.738 1.00 0.00 +ATOM 888 CB PHE 61 -3.862 38.793 21.787 1.00 0.00 +ATOM 889 2HB PHE 61 -3.554 39.492 22.565 1.00 0.00 +ATOM 890 3HB PHE 61 -4.931 38.904 21.603 1.00 0.00 +ATOM 891 CG PHE 61 -3.661 37.402 22.350 1.00 0.00 +ATOM 892 CD1 PHE 61 -2.395 36.996 22.758 1.00 0.00 +ATOM 893 HD1 PHE 61 -1.539 37.668 22.703 1.00 0.00 +ATOM 894 CE1 PHE 61 -2.232 35.691 23.248 1.00 0.00 +ATOM 895 HE1 PHE 61 -1.256 35.329 23.571 1.00 0.00 +ATOM 896 CZ PHE 61 -3.348 34.850 23.318 1.00 0.00 +ATOM 897 HZ PHE 61 -3.191 33.847 23.715 1.00 0.00 +ATOM 898 CE2 PHE 61 -4.623 35.246 22.905 1.00 0.00 +ATOM 899 HE2 PHE 61 -5.490 34.587 22.945 1.00 0.00 +ATOM 900 CD2 PHE 61 -4.758 36.545 22.427 1.00 0.00 +ATOM 901 HD2 PHE 61 -5.734 36.908 22.105 1.00 0.00 +ATOM 902 C PHE 61 -3.307 37.947 19.445 1.00 0.00 +ATOM 903 O PHE 61 -2.552 36.961 19.256 1.00 0.00 +ATOM 904 N PRO 62 -4.426 38.042 18.763 1.00 0.00 +ATOM 905 CD PRO 62 -5.408 39.130 18.945 1.00 0.00 +ATOM 906 2HD PRO 62 -5.031 40.051 18.501 1.00 0.00 +ATOM 907 3HD PRO 62 -5.596 39.289 20.007 1.00 0.00 +ATOM 908 CG PRO 62 -6.618 38.590 18.221 1.00 0.00 +ATOM 909 2HG PRO 62 -7.166 39.422 17.780 1.00 0.00 +ATOM 910 3HG PRO 62 -7.257 38.073 18.937 1.00 0.00 +ATOM 911 CB PRO 62 -6.121 37.648 17.173 1.00 0.00 +ATOM 912 2HB PRO 62 -5.946 38.179 16.237 1.00 0.00 +ATOM 913 3HB PRO 62 -6.820 36.830 17.000 1.00 0.00 +ATOM 914 CA PRO 62 -4.815 37.106 17.708 1.00 0.00 +ATOM 915 HA PRO 62 -5.019 36.136 18.162 1.00 0.00 +ATOM 916 C PRO 62 -3.713 36.956 16.665 1.00 0.00 +ATOM 917 O PRO 62 -3.427 35.825 16.235 1.00 0.00 +ATOM 918 N GLU 63 -3.071 38.041 16.275 1.00 0.00 +ATOM 919 H GLU 63 -3.390 38.920 16.657 1.00 0.00 +ATOM 920 CA GLU 63 -1.981 38.065 15.277 1.00 0.00 +ATOM 921 HA GLU 63 -2.298 37.501 14.400 1.00 0.00 +ATOM 922 CB GLU 63 -1.612 39.481 14.839 1.00 0.00 +ATOM 923 2HB GLU 63 -1.576 40.051 15.767 1.00 0.00 +ATOM 924 3HB GLU 63 -0.605 39.386 14.432 1.00 0.00 +ATOM 925 CG GLU 63 -2.504 40.208 13.828 1.00 0.00 +ATOM 926 2HG GLU 63 -2.344 39.733 12.860 1.00 0.00 +ATOM 927 3HG GLU 63 -3.531 40.038 14.150 1.00 0.00 +ATOM 928 CD GLU 63 -2.253 41.700 13.706 1.00 0.00 +ATOM 929 OE1 GLU 63 -1.470 42.217 14.438 1.00 0.00 +ATOM 930 OE2 GLU 63 -2.920 42.249 12.800 1.00 0.00 +ATOM 931 C GLU 63 -0.747 37.351 15.814 1.00 0.00 +ATOM 932 O GLU 63 -0.126 36.532 15.110 1.00 0.00 +ATOM 933 N PHE 64 -0.387 37.612 17.061 1.00 0.00 +ATOM 934 H PHE 64 -0.922 38.315 17.550 1.00 0.00 +ATOM 935 CA PHE 64 0.744 36.990 17.758 1.00 0.00 +ATOM 936 HA PHE 64 1.656 37.163 17.186 1.00 0.00 +ATOM 937 CB PHE 64 0.930 37.563 19.154 1.00 0.00 +ATOM 938 2HB PHE 64 1.243 38.599 19.025 1.00 0.00 +ATOM 939 3HB PHE 64 -0.032 37.536 19.667 1.00 0.00 +ATOM 940 CG PHE 64 1.923 36.927 20.073 1.00 0.00 +ATOM 941 CD1 PHE 64 1.536 35.888 20.929 1.00 0.00 +ATOM 942 HD1 PHE 64 0.507 35.530 20.930 1.00 0.00 +ATOM 943 CE1 PHE 64 2.478 35.310 21.785 1.00 0.00 +ATOM 944 HE1 PHE 64 2.185 34.481 22.429 1.00 0.00 +ATOM 945 CZ PHE 64 3.790 35.790 21.817 1.00 0.00 +ATOM 946 HZ PHE 64 4.513 35.353 22.506 1.00 0.00 +ATOM 947 CE2 PHE 64 4.176 36.829 20.966 1.00 0.00 +ATOM 948 HE2 PHE 64 5.198 37.209 20.972 1.00 0.00 +ATOM 949 CD2 PHE 64 3.232 37.381 20.100 1.00 0.00 +ATOM 950 HD2 PHE 64 3.518 38.188 19.425 1.00 0.00 +ATOM 951 C PHE 64 0.546 35.467 17.855 1.00 0.00 +ATOM 952 O PHE 64 1.520 34.720 17.636 1.00 0.00 +ATOM 953 N LEU 65 -0.650 35.101 18.231 1.00 0.00 +ATOM 954 H LEU 65 -1.281 35.846 18.489 1.00 0.00 +ATOM 955 CA LEU 65 -1.099 33.706 18.420 1.00 0.00 +ATOM 956 HA LEU 65 -0.507 33.180 19.169 1.00 0.00 +ATOM 957 CB LEU 65 -2.533 33.804 18.915 1.00 0.00 +ATOM 958 2HB LEU 65 -2.363 34.539 19.702 1.00 0.00 +ATOM 959 3HB LEU 65 -3.023 34.286 18.069 1.00 0.00 +ATOM 960 CG LEU 65 -3.406 32.705 19.438 1.00 0.00 +ATOM 961 HG LEU 65 -4.342 33.147 19.781 1.00 0.00 +ATOM 962 CD1 LEU 65 -3.700 31.657 18.375 1.00 0.00 +ATOM 963 2HD1 LEU 65 -2.765 31.215 18.032 1.00 0.00 +ATOM 964 3HD1 LEU 65 -4.336 30.879 18.797 1.00 0.00 +ATOM 965 4HD1 LEU 65 -4.210 32.126 17.533 1.00 0.00 +ATOM 966 CD2 LEU 65 -2.745 32.062 20.657 1.00 0.00 +ATOM 967 2HD2 LEU 65 -2.605 32.814 21.434 1.00 0.00 +ATOM 968 3HD2 LEU 65 -3.381 31.263 21.037 1.00 0.00 +ATOM 969 4HD2 LEU 65 -1.777 31.651 20.371 1.00 0.00 +ATOM 970 C LEU 65 -0.883 32.918 17.133 1.00 0.00 +ATOM 971 O LEU 65 -0.170 31.897 17.173 1.00 0.00 +ATOM 972 N THR 66 -1.458 33.393 16.043 1.00 0.00 +ATOM 973 H THR 66 -2.068 34.195 16.113 1.00 0.00 +ATOM 974 CA THR 66 -1.335 32.723 14.741 1.00 0.00 +ATOM 975 HA THR 66 -1.593 31.666 14.814 1.00 0.00 +ATOM 976 CB THR 66 -2.165 33.364 13.562 1.00 0.00 +ATOM 977 HB THR 66 -2.326 32.569 12.833 1.00 0.00 +ATOM 978 CG2 THR 66 -3.504 33.972 13.953 1.00 0.00 +ATOM 979 2HG2 THR 66 -3.344 34.767 14.681 1.00 0.00 +ATOM 980 3HG2 THR 66 -3.989 34.383 13.068 1.00 0.00 +ATOM 981 4HG2 THR 66 -4.139 33.202 14.390 1.00 0.00 +ATOM 982 OG1 THR 66 -1.271 34.330 12.930 1.00 0.00 +ATOM 983 HG1 THR 66 -1.725 34.756 12.199 1.00 0.00 +ATOM 984 C THR 66 0.117 32.585 14.291 1.00 0.00 +ATOM 985 O THR 66 0.464 31.527 13.721 1.00 0.00 +ATOM 986 N MET 67 0.929 33.594 14.517 1.00 0.00 +ATOM 987 H MET 67 0.590 34.457 14.917 1.00 0.00 +ATOM 988 CA MET 67 2.339 33.524 14.102 1.00 0.00 +ATOM 989 HA MET 67 2.395 33.098 13.100 1.00 0.00 +ATOM 990 CB MET 67 2.995 34.897 14.084 1.00 0.00 +ATOM 991 2HB MET 67 2.659 35.438 13.200 1.00 0.00 +ATOM 992 3HB MET 67 2.697 35.443 14.979 1.00 0.00 +ATOM 993 CG MET 67 4.505 34.765 14.052 1.00 0.00 +ATOM 994 2HG MET 67 4.802 33.738 13.839 1.00 0.00 +ATOM 995 3HG MET 67 4.939 35.431 13.306 1.00 0.00 +ATOM 996 SD MET 67 5.119 35.236 15.705 1.00 0.00 +ATOM 997 CE MET 67 6.517 34.125 15.904 1.00 0.00 +ATOM 998 2HE MET 67 7.241 34.305 15.109 1.00 0.00 +ATOM 999 3HE MET 67 6.988 34.302 16.871 1.00 0.00 +ATOM 1000 4HE MET 67 6.171 33.093 15.852 1.00 0.00 +ATOM 1001 C MET 67 3.116 32.557 14.998 1.00 0.00 +ATOM 1002 O MET 67 3.965 31.788 14.517 1.00 0.00 +ATOM 1003 N MET 68 2.813 32.644 16.275 1.00 0.00 +ATOM 1004 H MET 68 2.127 33.336 16.541 1.00 0.00 +ATOM 1005 CA MET 68 3.445 31.850 17.332 1.00 0.00 +ATOM 1006 HA MET 68 4.519 32.038 17.346 1.00 0.00 +ATOM 1007 CB MET 68 2.866 32.226 18.694 1.00 0.00 +ATOM 1008 2HB MET 68 2.736 33.307 18.742 1.00 0.00 +ATOM 1009 3HB MET 68 1.899 31.739 18.819 1.00 0.00 +ATOM 1010 CG MET 68 3.797 31.783 19.791 1.00 0.00 +ATOM 1011 2HG MET 68 3.427 32.070 20.775 1.00 0.00 +ATOM 1012 3HG MET 68 3.966 30.706 19.767 1.00 0.00 +ATOM 1013 SD MET 68 5.374 32.645 19.468 1.00 0.00 +ATOM 1014 CE MET 68 6.306 32.163 20.936 1.00 0.00 +ATOM 1015 2HE MET 68 6.395 31.077 20.970 1.00 0.00 +ATOM 1016 3HE MET 68 7.300 32.608 20.898 1.00 0.00 +ATOM 1017 4HE MET 68 5.786 32.513 21.828 1.00 0.00 +ATOM 1018 C MET 68 3.260 30.361 17.049 1.00 0.00 +ATOM 1019 O MET 68 4.182 29.553 17.200 1.00 0.00 +ATOM 1020 N ALA 69 2.041 30.069 16.660 1.00 0.00 +ATOM 1021 H ALA 69 1.350 30.805 16.639 1.00 0.00 +ATOM 1022 CA ALA 69 1.613 28.701 16.334 1.00 0.00 +ATOM 1023 HA ALA 69 1.813 28.042 17.179 1.00 0.00 +ATOM 1024 CB ALA 69 0.122 28.661 16.028 1.00 0.00 +ATOM 1025 2HB ALA 69 -0.093 29.309 15.178 1.00 0.00 +ATOM 1026 3HB ALA 69 -0.173 27.639 15.788 1.00 0.00 +ATOM 1027 4HB ALA 69 -0.437 29.006 16.898 1.00 0.00 +ATOM 1028 C ALA 69 2.460 28.184 15.170 1.00 0.00 +ATOM 1029 O ALA 69 3.214 27.215 15.321 1.00 0.00 +ATOM 1030 N ARG 70 2.315 28.864 14.047 1.00 0.00 +ATOM 1031 H ARG 70 1.620 29.595 14.005 1.00 0.00 +ATOM 1032 CA ARG 70 3.037 28.517 12.815 1.00 0.00 +ATOM 1033 HA ARG 70 2.731 27.521 12.495 1.00 0.00 +ATOM 1034 CB ARG 70 2.755 29.504 11.680 1.00 0.00 +ATOM 1035 2HB ARG 70 2.791 30.512 12.094 1.00 0.00 +ATOM 1036 3HB ARG 70 3.541 29.390 10.933 1.00 0.00 +ATOM 1037 CG ARG 70 1.393 29.271 11.026 1.00 0.00 +ATOM 1038 2HG ARG 70 1.190 28.200 11.036 1.00 0.00 +ATOM 1039 3HG ARG 70 0.638 29.789 11.618 1.00 0.00 +ATOM 1040 CD ARG 70 1.353 29.771 9.624 1.00 0.00 +ATOM 1041 2HD ARG 70 2.285 29.482 9.139 1.00 0.00 +ATOM 1042 3HD ARG 70 0.517 29.287 9.120 1.00 0.00 +ATOM 1043 NE ARG 70 1.195 31.214 9.510 1.00 0.00 +ATOM 1044 HE ARG 70 2.040 31.756 9.401 1.00 0.00 +ATOM 1045 CZ ARG 70 0.025 31.856 9.530 1.00 0.00 +ATOM 1046 NH1 ARG 70 -1.124 31.195 9.644 1.00 0.00 +ATOM 1047 2HH1 ARG 70 -1.118 30.188 9.717 1.00 0.00 +ATOM 1048 3HH1 ARG 70 -1.997 31.704 9.657 1.00 0.00 +ATOM 1049 NH2 ARG 70 -0.011 33.190 9.445 1.00 0.00 +ATOM 1050 2HH2 ARG 70 0.850 33.711 9.366 1.00 0.00 +ATOM 1051 3HH2 ARG 70 -0.899 33.670 9.461 1.00 0.00 +ATOM 1052 C ARG 70 4.523 28.377 13.094 1.00 0.00 +ATOM 1053 O ARG 70 5.177 27.479 12.526 1.00 0.00 +ATOM 1054 N LYS 71 5.038 29.234 13.955 1.00 0.00 +ATOM 1055 H LYS 71 4.469 29.958 14.370 1.00 0.00 +ATOM 1056 CA LYS 71 6.459 29.181 14.306 1.00 0.00 +ATOM 1057 HA LYS 71 7.027 29.160 13.376 1.00 0.00 +ATOM 1058 CB LYS 71 6.953 30.345 15.152 1.00 0.00 +ATOM 1059 2HB LYS 71 6.632 31.265 14.664 1.00 0.00 +ATOM 1060 3HB LYS 71 6.475 30.267 16.128 1.00 0.00 +ATOM 1061 CG LYS 71 8.476 30.366 15.329 1.00 0.00 +ATOM 1062 2HG LYS 71 8.702 30.690 16.345 1.00 0.00 +ATOM 1063 3HG LYS 71 8.856 29.356 15.178 1.00 0.00 +ATOM 1064 CD LYS 71 9.134 31.306 14.341 1.00 0.00 +ATOM 1065 2HD LYS 71 9.164 32.290 14.809 1.00 0.00 +ATOM 1066 3HD LYS 71 10.151 30.946 14.187 1.00 0.00 +ATOM 1067 CE LYS 71 8.430 31.404 13.012 1.00 0.00 +ATOM 1068 2HE LYS 71 7.375 31.607 13.195 1.00 0.00 +ATOM 1069 3HE LYS 71 8.867 32.230 12.451 1.00 0.00 +ATOM 1070 NZ LYS 71 8.563 30.151 12.230 1.00 0.00 +ATOM 1071 2HZ LYS 71 8.158 29.385 12.750 1.00 0.00 +ATOM 1072 3HZ LYS 71 8.081 30.252 11.348 1.00 0.00 +ATOM 1073 4HZ LYS 71 9.541 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8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 + 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.90000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 + 8.50000000E-01 diff --git a/QA/amber-tests/dotests.msub b/QA/amber-tests/dotests.msub new file mode 100644 index 0000000000..a7b5fba191 --- /dev/null +++ b/QA/amber-tests/dotests.msub @@ -0,0 +1,68 @@ +#!/bin/csh -f +#MSUB -A mscfcons +#MSUB -l nodes=1:ppn=8,walltime=30:00 +#MSUB -e test.out.%j +#MSUB -o test.out.%j +#MSUB -N NWChemAmber + + +### If you do this as a bash shell then NWChem gives bogus errors at completion related the the task system calls + +source /etc/profile.d/modules.csh +source /home/scicons/bin/set_modulepath.csh +module purge +module load amber/10 + +setenv AMBEREXE ${AMBERHOME}/bin/sander.MPI +setenv DOAMBER "srun --mpi=none -n 1 -N 1 ${AMBEREXE}" + +cd big +${DOAMBER} -O -i big_am.in -o big_am.out -p big_am.top -c big_am.cor -r big_am.rst +cd .. + +cd big.shake +${DOAMBER} -O -i big_am.in -o big_am.out -p big_am.top -c big_am.cor -r big_am.rst +cd .. + +cd ethane +${DOAMBER} -O -i eth_am.in -o eth_am.out -p eth_am.top -c eth_am.cor -r eth_am.rst +cd .. + +cd ethane+ +${DOAMBER} -O -i ethplus_am.in -o ethplus_am.out -p ethplus_am.top -c ethplus_am.cor -r ethplus_am.rst +cd .. + +cd small +${DOAMBER} -O -i small_am.in -o small_am.out -p small_am.top -c small_am.cor -r small_am.rst +cd .. + +module purge +module load nwchem + +setenv NWCHEMEXE ${NWCHEM_TOP}/bin/${NWCHEM_TARGET}/nwchem +setenv DONWCHEM "mpirun -srun -n 1 -N 1 ${NWCHEMEXE}" + +cd big +${DONWCHEM} big.nw >& big.out +cd .. + +cd big.shake +${DONWCHEM} big.nw >& big.out +cd .. + +cd ethane +${DONWCHEM} eth.nw >& eth.out +cd .. + +cd ethane+ +${DONWCHEM} ethplus.nw >& ethplus.out +cd ../ + +cd small +${DONWCHEM} small.nw >& small.out +cd .. + +cd methanol +${DONWCHEM} meoh.nw >& meoh.out +cd .. + diff --git a/QA/amber-tests/ethane+/README b/QA/amber-tests/ethane+/README new file mode 100644 index 0000000000..6f31cdcb73 --- /dev/null +++ b/QA/amber-tests/ethane+/README @@ -0,0 +1,47 @@ +This is an Ethane 4 plus ion, that NWChem generates new data for + +NWChem input file: +ethplus.nw - nwchem input deck + +Amber input files: +ethplus_am.in - amber input deck +ethplus_am.cor - coordinates +ethplus_am.top - topology file + +NWChem output files: +ethplus.zmat +ethplus.p +ethplus.nam +ethplus.movecs +ethplus.c +ethplus.b^-1 +ethplus.b +ethplus.xyz +ethplus.top +ethplus.seq +ethplus.q +ethplus.plt +ethplus_md.rst +ethplus_md.cmd +ethplus.grid +ethplus_energy.out +ethplus.bsg +ethpl.sgm +ethpl.frg +ethplus.out +ethplus_md.qrs +ethplus_md.out +ethplus.db + +Amber output files: +mdinfo +ethplus_am.rst +ethplus_am.out + +Results from *.out files: +1.471673291E+03 kJ/mol NWChem single point (3.5174E+02 kcal/mol) +1.38277E+03 kJ/mol NWChem step 25 (3.3049E+02 kcal/mol) +3.5181E+02 kcal/mol Amber single point +3.3048E+02 kcal/mol Amber step 400 +Note that NWChem and Amber match both optimized and initial + diff --git a/QA/amber-tests/ethane+/ethplus.nw b/QA/amber-tests/ethane+/ethplus.nw new file mode 100644 index 0000000000..36eca45f09 --- /dev/null +++ b/QA/amber-tests/ethane+/ethplus.nw @@ -0,0 +1,57 @@ +# +# This is an AMBER test that uses a NWChem geometry +# It is uses the automatic atom type determination at the end of the Amber force file +# +Title "ethane plus" + +memory 3000 Mb +permanent_dir . + +start ethplus + +echo + +charge +4 + +geometry autosym + H -0.97624726 -0.26158466 -1.15438725 + H 0.71466259 -0.71466259 -1.15438725 + H 0.26158466 0.97624726 -1.15438725 + C 0.00000000 0.00000000 -0.76221612 + C 0.00000000 0.00000000 0.76221612 + H -0.71466259 0.71466259 1.15438725 + H -0.26158466 -0.97624726 1.15438725 + H 0.97624726 0.26158466 1.15438725 +end + +basis + * library sto-3g +end + +task scf + +esp + constrain equal 1 2 3 6 7 8 + constrain equal 4 5 +end + +prepare + source rtdb + amber + new_top new_seq + new_rst +# write pdb ethplus.pdb + vacuo +end + +task prepare + +md + system ethplus_md + noshake solvent solute +end + +task md energy +task shell "cp ethplus_md.out ethplus_energy.out" +task md optimize + diff --git a/QA/amber-tests/ethane+/ethplus_am.cor b/QA/amber-tests/ethane+/ethplus_am.cor new file mode 100644 index 0000000000..c378a0c6b6 --- /dev/null +++ b/QA/amber-tests/ethane+/ethplus_am.cor @@ -0,0 +1,6 @@ + + 8 + -0.7150000 0.7150000 1.1540000 0.9760000 0.2620000 1.1540000 + -0.2620000 -0.9760000 1.1540000 0.0000000 0.0000000 0.7620000 + 0.0000000 0.0000000 -0.7620000 -0.9760000 -0.2620000 -1.1540000 + 0.2620000 0.9760000 -1.1540000 0.7150000 -0.7150000 -1.1540000 diff --git a/QA/amber-tests/ethane+/ethplus_am.in b/QA/amber-tests/ethane+/ethplus_am.in new file mode 100644 index 0000000000..70540e7d93 --- /dev/null +++ b/QA/amber-tests/ethane+/ethplus_am.in @@ -0,0 +1,12 @@ +initial minimization prior to MD + &cntrl + imin = 1, + maxcyc = 400, + ncyc = 400, + ntb = 0, + igb = 0, + cut = 50 + ntmin = 1 + drms = 0.000001 + / + diff --git a/QA/amber-tests/ethane+/ethplus_am.top b/QA/amber-tests/ethane+/ethplus_am.top new file mode 100644 index 0000000000..7f08a8be51 --- /dev/null +++ b/QA/amber-tests/ethane+/ethplus_am.top @@ -0,0 +1,130 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 07/31/09 09:02:17 +%FLAG TITLE +%FORMAT(20a4) + +%FLAG POINTERS +%FORMAT(10I8) + 8 2 6 1 12 0 9 0 0 0 + 29 1 1 0 0 2 2 1 2 0 + 0 0 0 0 0 0 0 0 8 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +H12 H13 H14 C1 C5 H22 H23 H24 +%FLAG CHARGE +%FORMAT(5E16.8) + 1.12008834E+01 1.12008834E+01 1.12008834E+01 2.84196813E+00 2.84196813E+00 + 1.12008834E+01 1.12008834E+01 1.12008834E+01 +%FLAG MASS +%FORMAT(5E16.8) + 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.20100000E+01 + 1.00800000E+00 1.00800000E+00 1.00800000E+00 +%FLAG ATOM_TYPE_INDEX +%FORMAT(10I8) + 1 1 1 2 2 1 1 1 +%FLAG NUMBER_EXCLUDED_ATOMS +%FORMAT(10I8) + 7 6 5 4 3 2 1 1 +%FLAG NONBONDED_PARM_INDEX +%FORMAT(10I8) + 1 2 2 3 +%FLAG RESIDUE_LABEL +%FORMAT(20a4) +ETH +%FLAG RESIDUE_POINTER +%FORMAT(10I8) + 1 +%FLAG BOND_FORCE_CONSTANT +%FORMAT(5E16.8) + 3.40000000E+02 3.10000000E+02 +%FLAG BOND_EQUIL_VALUE +%FORMAT(5E16.8) + 1.09000000E+00 1.52600000E+00 +%FLAG ANGLE_FORCE_CONSTANT +%FORMAT(5E16.8) + 5.00000000E+01 3.50000000E+01 +%FLAG ANGLE_EQUIL_VALUE +%FORMAT(5E16.8) + 1.91113635E+00 1.91113635E+00 +%FLAG DIHEDRAL_FORCE_CONSTANT +%FORMAT(5E16.8) + 1.50000000E-01 +%FLAG DIHEDRAL_PERIODICITY +%FORMAT(5E16.8) + 3.00000000E+00 +%FLAG DIHEDRAL_PHASE +%FORMAT(5E16.8) + 0.00000000E+00 +%FLAG SOLTY +%FORMAT(5E16.8) + 0.00000000E+00 0.00000000E+00 +%FLAG LENNARD_JONES_ACOEF +%FORMAT(5E16.8) + 7.51607703E+03 9.71708117E+04 1.04308023E+06 +%FLAG LENNARD_JONES_BCOEF +%FORMAT(5E16.8) + 2.17257828E+01 1.26919150E+02 6.75612247E+02 +%FLAG BONDS_INC_HYDROGEN +%FORMAT(10I8) + 0 9 1 3 9 1 6 9 1 12 + 21 1 12 18 1 12 15 1 +%FLAG BONDS_WITHOUT_HYDROGEN +%FORMAT(10I8) + 9 12 2 +%FLAG ANGLES_INC_HYDROGEN +%FORMAT(10I8) + 0 9 12 1 0 9 6 2 0 9 + 3 2 3 9 12 1 3 9 6 2 + 6 9 12 1 9 12 21 1 9 12 + 18 1 9 12 15 1 15 12 21 2 + 15 12 18 2 18 12 21 2 +%FLAG ANGLES_WITHOUT_HYDROGEN +%FORMAT(10I8) + +%FLAG DIHEDRALS_INC_HYDROGEN +%FORMAT(10I8) + 0 9 12 21 1 0 9 12 18 1 + 0 9 12 15 1 3 9 12 21 1 + 3 9 12 18 1 3 9 12 15 1 + 6 9 12 21 1 6 9 12 18 1 + 6 9 12 15 1 +%FLAG DIHEDRALS_WITHOUT_HYDROGEN +%FORMAT(10I8) + +%FLAG EXCLUDED_ATOMS_LIST +%FORMAT(10I8) + 2 3 4 5 6 7 8 3 4 5 + 6 7 8 4 5 6 7 8 5 6 + 7 8 6 7 8 7 8 8 0 +%FLAG HBOND_ACOEF +%FORMAT(5E16.8) + +%FLAG HBOND_BCOEF +%FORMAT(5E16.8) + +%FLAG HBCUT +%FORMAT(5E16.8) + +%FLAG AMBER_ATOM_TYPE +%FORMAT(20a4) +HC HC HC CT CT HC HC HC +%FLAG TREE_CHAIN_CLASSIFICATION +%FORMAT(20a4) +BLA BLA BLA BLA BLA BLA BLA BLA +%FLAG JOIN_ARRAY +%FORMAT(10I8) + 0 0 0 0 0 0 0 0 +%FLAG IROTAT +%FORMAT(10I8) + 0 0 0 0 0 0 0 0 +%FLAG RADIUS_SET +%FORMAT(1a80) +modified Bondi radii (mbondi) +%FLAG RADII +%FORMAT(5E16.8) + 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00 + 1.30000000E+00 1.30000000E+00 1.30000000E+00 +%FLAG SCREEN +%FORMAT(5E16.8) + 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 diff --git a/QA/amber-tests/ethane/README b/QA/amber-tests/ethane/README new file mode 100644 index 0000000000..e8f224df24 --- /dev/null +++ b/QA/amber-tests/ethane/README @@ -0,0 +1,47 @@ +This is an Ethane molecule, that NWChem generates new data for + +NWChem input file: +eth.nw - nwchem input deck + +Amber input files: +eth_am.in - amber input deck +eth_am.cor - coordinates +eth_am.top - topology file + +NWChem output files: +-rw-rw-r-- 1 d3p852 d3p852 248 Oct 19 14:12 eth.zmat +-rw-rw-r-- 1 d3p852 d3p852 6.2K Oct 19 14:12 eth.p +-rw-rw-r-- 1 d3p852 d3p852 6.2K Oct 19 14:12 eth.c +-rw-rw-r-- 1 d3p852 d3p852 5.3K Oct 19 14:12 eth.b^-1 +-rw-rw-r-- 1 d3p852 d3p852 5.3K Oct 19 14:12 eth.b +-rw-rw-r-- 1 d3p852 d3p852 803 Oct 19 14:12 eth.q +-rw-rw-r-- 1 d3p852 d3p852 104 Oct 19 14:12 eth.nam +-rw-rw-r-- 1 d3p852 d3p852 2.7K Oct 19 14:12 eth.movecs +-rw-rw-r-- 1 d3p852 d3p852 167K Oct 19 14:12 eth.grid +-rw-rw-r-- 1 d3p852 d3p852 442 Oct 19 14:12 eth.xyz +-rw-rw-r-- 1 d3p852 d3p852 4.7K Oct 19 14:12 eth.top +-rw-rw-r-- 1 d3p852 d3p852 2.3K Oct 19 14:12 eth.sgm +-rw-rw-r-- 1 d3p852 d3p852 40 Oct 19 14:12 eth.seq +-rw-rw-r-- 1 d3p852 d3p852 169K Oct 19 14:12 eth.plt +-rw-rw-r-- 1 d3p852 d3p852 41K Oct 19 14:12 eth.out +-rw-rw-r-- 1 d3p852 d3p852 1.3K Oct 19 14:12 eth_md.rst +-rw-rw-r-- 1 d3p852 d3p852 20K Oct 19 14:12 eth_md.qrs +-rw-rw-r-- 1 d3p852 d3p852 9.6K Oct 19 14:12 eth_md.out +-rw-rw-r-- 1 d3p852 d3p852 0 Oct 19 14:12 eth_md.cmd +-rw-rw-r-- 1 d3p852 d3p852 824 Oct 19 14:12 eth.frg +-rw-rw-r-- 1 d3p852 d3p852 12K Oct 19 14:12 eth_energy.out +-rw-rw-r-- 1 d3p852 d3p852 1.1M Oct 19 14:12 eth.db +-rw-rw-r-- 1 d3p852 d3p852 426 Oct 19 14:12 eth.bsg + +Amber output files: +-rw-rw-r-- 1 d3p852 d3p852 384 Oct 19 14:11 mdinfo +-rw-rw-r-- 1 d3p852 d3p852 303 Oct 19 14:11 eth_am.rst +-rw-rw-r-- 1 d3p852 d3p852 13K Oct 19 14:11 eth_am.out + +Results from *.out files: +3.714703721E+00 kJ/mol Single point energy NWChem (8.8784E-01 kcal/mol) +1.63128E+00 kJ/mol after 19 steps in NWChem (3.8989E-01 kcal/mol) +8.8371E-01 kcal/mol single point energy Amber +3.8987E-01 kcal/mol after 500 steps in Amber + +Note that NWChem and Amber match both optimized and initial diff --git a/QA/amber-tests/ethane/eth.nw b/QA/amber-tests/ethane/eth.nw new file mode 100644 index 0000000000..67eae66af4 --- /dev/null +++ b/QA/amber-tests/ethane/eth.nw @@ -0,0 +1,54 @@ +# +# This is an AMBER test that uses a NWChem geometry +# It is uses the automatic atom type determination at the end of the Amber force file +# +Title "ethane" + +memory 3000 Mb +permanent_dir . + +start eth + +echo + +geometry autosym + H -0.97624726 -0.26158466 -1.15438725 + H 0.71466259 -0.71466259 -1.15438725 + H 0.26158466 0.97624726 -1.15438725 + C 0.00000000 0.00000000 -0.76221612 + C 0.00000000 0.00000000 0.76221612 + H -0.71466259 0.71466259 1.15438725 + H -0.26158466 -0.97624726 1.15438725 + H 0.97624726 0.26158466 1.15438725 +end + +basis + * library sto-3g +end + +task scf + +esp + constrain equal 1 2 3 6 7 8 + constrain equal 4 5 +end + +prepare + source rtdb + amber + new_top new_seq + new_rst +# write pdb eth.pdb +end + +task prepare + +md + system eth_md + noshake solvent solute +end + +task md energy +task shell "cp eth_md.out eth_energy.out" +task md optimize + diff --git a/QA/amber-tests/ethane/eth.pdb b/QA/amber-tests/ethane/eth.pdb new file mode 100644 index 0000000000..e11387af2a --- /dev/null +++ b/QA/amber-tests/ethane/eth.pdb @@ -0,0 +1,14 @@ +HEADER +TITLE THIS IS ETHANE +REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.1, 25-OCT-1996 +CRYST1 1.952 1.952 2.309 90.00 90.00 90.00 +ATOM 1 2H1 ETH 1 -0.715 0.715 1.154 0.00 H +ATOM 2 3H1 ETH 1 0.976 0.262 1.154 0.00 H +ATOM 3 4H1 ETH 1 -0.262 -0.976 1.154 0.00 H +ATOM 4 C1 ETH 1 0.000 0.000 0.762 0.00 C +ATOM 5 C2 ETH 1 0.000 0.000 -0.762 0.00 C +ATOM 6 2H2 ETH 1 -0.976 -0.262 -1.154 0.00 H +ATOM 7 3H2 ETH 1 0.262 0.976 -1.154 0.00 H +ATOM 8 4H2 ETH 1 0.715 -0.715 -1.154 0.00 H +TER +END diff --git a/QA/amber-tests/ethane/eth_am.cor b/QA/amber-tests/ethane/eth_am.cor new file mode 100644 index 0000000000..c378a0c6b6 --- /dev/null +++ b/QA/amber-tests/ethane/eth_am.cor @@ -0,0 +1,6 @@ + + 8 + -0.7150000 0.7150000 1.1540000 0.9760000 0.2620000 1.1540000 + -0.2620000 -0.9760000 1.1540000 0.0000000 0.0000000 0.7620000 + 0.0000000 0.0000000 -0.7620000 -0.9760000 -0.2620000 -1.1540000 + 0.2620000 0.9760000 -1.1540000 0.7150000 -0.7150000 -1.1540000 diff --git a/QA/amber-tests/ethane/eth_am.in b/QA/amber-tests/ethane/eth_am.in new file mode 100644 index 0000000000..ecb16dc8ed --- /dev/null +++ b/QA/amber-tests/ethane/eth_am.in @@ -0,0 +1,12 @@ +initial minimization prior to MD + &cntrl + imin = 1, + maxcyc = 700, + ncyc = 500, + ntb = 0, + igb = 0, + cut = 50 + ntmin = 1 + drms = 0.000001 + / + diff --git a/QA/amber-tests/ethane/eth_am.top b/QA/amber-tests/ethane/eth_am.top new file mode 100644 index 0000000000..3303bb014e --- /dev/null +++ b/QA/amber-tests/ethane/eth_am.top @@ -0,0 +1,130 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 07/14/09 15:01:10 +%FLAG TITLE +%FORMAT(20a4) + +%FLAG POINTERS +%FORMAT(10I8) + 8 2 6 1 12 0 9 0 0 0 + 29 1 1 0 0 2 2 1 2 0 + 0 0 0 0 0 0 0 0 8 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +H12 H13 H14 C1 C5 H22 H23 H24 +%FLAG CHARGE +%FORMAT(5E16.8) + 3.11674219E-01 3.11674219E-01 3.11674219E-01 -9.35040880E-01 -9.35040880E-01 + 3.11674219E-01 3.11674219E-01 3.11674219E-01 +%FLAG MASS +%FORMAT(5E16.8) + 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.20100000E+01 + 1.00800000E+00 1.00800000E+00 1.00800000E+00 +%FLAG ATOM_TYPE_INDEX +%FORMAT(10I8) + 1 1 1 2 2 1 1 1 +%FLAG NUMBER_EXCLUDED_ATOMS +%FORMAT(10I8) + 7 6 5 4 3 2 1 1 +%FLAG NONBONDED_PARM_INDEX +%FORMAT(10I8) + 1 2 2 3 +%FLAG RESIDUE_LABEL +%FORMAT(20a4) +ETH +%FLAG RESIDUE_POINTER +%FORMAT(10I8) + 1 +%FLAG BOND_FORCE_CONSTANT +%FORMAT(5E16.8) + 3.40000000E+02 3.10000000E+02 +%FLAG BOND_EQUIL_VALUE +%FORMAT(5E16.8) + 1.09000000E+00 1.52600000E+00 +%FLAG ANGLE_FORCE_CONSTANT +%FORMAT(5E16.8) + 5.00000000E+01 3.50000000E+01 +%FLAG ANGLE_EQUIL_VALUE +%FORMAT(5E16.8) + 1.91113635E+00 1.91113635E+00 +%FLAG DIHEDRAL_FORCE_CONSTANT +%FORMAT(5E16.8) + 1.50000000E-01 +%FLAG DIHEDRAL_PERIODICITY +%FORMAT(5E16.8) + 3.00000000E+00 +%FLAG DIHEDRAL_PHASE +%FORMAT(5E16.8) + 0.00000000E+00 +%FLAG SOLTY +%FORMAT(5E16.8) + 0.00000000E+00 0.00000000E+00 +%FLAG LENNARD_JONES_ACOEF +%FORMAT(5E16.8) + 7.51607703E+03 9.71708117E+04 1.04308023E+06 +%FLAG LENNARD_JONES_BCOEF +%FORMAT(5E16.8) + 2.17257828E+01 1.26919150E+02 6.75612247E+02 +%FLAG BONDS_INC_HYDROGEN +%FORMAT(10I8) + 0 9 1 3 9 1 6 9 1 12 + 21 1 12 15 1 12 18 1 +%FLAG BONDS_WITHOUT_HYDROGEN +%FORMAT(10I8) + 9 12 2 +%FLAG ANGLES_INC_HYDROGEN +%FORMAT(10I8) + 0 9 12 1 0 9 6 2 0 9 + 3 2 3 9 12 1 3 9 6 2 + 6 9 12 1 9 12 21 1 9 12 + 15 1 9 12 18 1 15 12 21 2 + 15 12 18 2 18 12 21 2 +%FLAG ANGLES_WITHOUT_HYDROGEN +%FORMAT(10I8) + +%FLAG DIHEDRALS_INC_HYDROGEN +%FORMAT(10I8) + 0 9 12 21 1 0 9 12 15 1 + 0 9 12 18 1 3 9 12 21 1 + 3 9 12 15 1 3 9 12 18 1 + 6 9 12 21 1 6 9 12 15 1 + 6 9 12 18 1 +%FLAG DIHEDRALS_WITHOUT_HYDROGEN +%FORMAT(10I8) + +%FLAG EXCLUDED_ATOMS_LIST +%FORMAT(10I8) + 2 3 4 5 6 7 8 3 4 5 + 6 7 8 4 5 6 7 8 5 6 + 7 8 6 7 8 7 8 8 0 +%FLAG HBOND_ACOEF +%FORMAT(5E16.8) + +%FLAG HBOND_BCOEF +%FORMAT(5E16.8) + +%FLAG HBCUT +%FORMAT(5E16.8) + +%FLAG AMBER_ATOM_TYPE +%FORMAT(20a4) +HC HC HC CT CT HC HC HC +%FLAG TREE_CHAIN_CLASSIFICATION +%FORMAT(20a4) +BLA BLA BLA BLA BLA BLA BLA BLA +%FLAG JOIN_ARRAY +%FORMAT(10I8) + 0 0 0 0 0 0 0 0 +%FLAG IROTAT +%FORMAT(10I8) + 0 0 0 0 0 0 0 0 +%FLAG RADIUS_SET +%FORMAT(1a80) +modified Bondi radii (mbondi) +%FLAG RADII +%FORMAT(5E16.8) + 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00 + 1.30000000E+00 1.30000000E+00 1.30000000E+00 +%FLAG SCREEN +%FORMAT(5E16.8) + 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 diff --git a/QA/amber-tests/methanol/README b/QA/amber-tests/methanol/README new file mode 100644 index 0000000000..69f7b6a082 --- /dev/null +++ b/QA/amber-tests/methanol/README @@ -0,0 +1,21 @@ +This is a solvent only NWChem run + +NWChem input files: +meoh.nw - nwchem input deck +meoh.pdb - EMPTY pdb file, to fool nwchem +meoh.rst - restart file - same as scr/data/solvents/meoh.rst + +NWChem output files: +meoh.top +meoh.seq +meoh_out.pdb - This is a PDB file of the resulting structure +meoh.out +meoh.nam +meoh_em.rst +meoh.db +meoh.bsg + +Result: +Expect a 5780 line PDB file that starts like +CRYST1 42.476 42.476 42.476 90.00 90.00 90.00 +Note that this is not a test of a result, it is a functionality test diff --git a/QA/amber-tests/methanol/meoh.nw b/QA/amber-tests/methanol/meoh.nw new file mode 100644 index 0000000000..81a3385e57 --- /dev/null +++ b/QA/amber-tests/methanol/meoh.nw @@ -0,0 +1,33 @@ +# +# This is a test of a Solvent Only run +# The meoh.pdb file is empty, because NWChem needs a solute +# This uses the segment file provided with NWChem +# +Title "solvent methanol" + +memory 1800 Mb +permanent_dir . + +start meoh + +echo + +basis + * library sto-3g +end + +prepare + amber + source pdb + read rst meoh.rst + system meoh_em + solvent name MOH model meoh + touch 0.25 + expand 0.1 + center + solvate + new_top new_seq + new_rst + write pdb meoh_out.pdb +end +task prepare diff --git a/QA/amber-tests/methanol/meoh.pdb b/QA/amber-tests/methanol/meoh.pdb new file mode 100644 index 0000000000..18546c45f0 --- /dev/null +++ b/QA/amber-tests/methanol/meoh.pdb @@ -0,0 +1,2 @@ +REMARK EMPTY PDB FILE +END diff --git a/QA/amber-tests/methanol/meoh.rst b/QA/amber-tests/methanol/meoh.rst new file mode 100644 index 0000000000..26b020c7b4 --- /dev/null +++ b/QA/amber-tests/methanol/meoh.rst @@ -0,0 +1,1741 @@ +NWChem Restart file for methanol + + + 3.30000000/09/19 21:25:39 0 F + 1 0 0.000000 + 2.355710 .000000 .000000 + .000000 2.663574 .000000 + .000000 .000000 2.474708 +-7.16230E+07 + 294.818473 294.818473 .000000 + 216 6 0 0 216 0 0 0 0 + -.78991974 -.54880803 -.66442984 -.32486731 .02452436 .07004747 + -.70061176 -.55720902 -.60250644 .24527619 2.97507353 -.20488003 + -.88554920 -.54109296 -.61269509 -1.95191235 -2.18106543 -2.35014267 + -.79106546 -.63677634 -.72878252 -.33316254 .21522871 -.19212671 + -.78009920 -.42798109 -.74825323 .34276264 -.33481336 -.18442059 + -.77238513 -.34582168 -.69919893 -1.93374350 -.59983736 .74202951 +0 -2.19026373 -1.65238413 4.21423447 + .41124564 1.07392660 .35429377 .32208777 -.15929013 -.26425864 + .45277143 .98803875 .30156915 .75200212 -.65566680 .85115733 + .46233857 1.08903586 .44938437 .58885660 -1.69425754 -.13800581 + .30454834 1.06424879 .37436922 .29457479 .46884389 -.08641153 + .43757996 1.18758805 .28093161 -.23227932 .23069170 -.50224914 + 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.000000000000E+00 + .000000000000E+00 .000000000000E+00 .000000000000E+00 .000000000000E+00 + .223315159700E+06 .919662262859E+07 .644664509564E+06 +restart space + 4 17 1 2 2 2 2 2 0 + 0 9 + 0 0 0 0 + 0 0 1 277 + 0 1 1 605 + 1 3 0 982 + 1 3 1 1187 + 2 4 0 1521 + 3 6 1 1824 + 3 7 0 1980 + 3 7 1 2125 + 1 8 + 1 2 2 0 + 1 2 3 327 + 1 3 3 666 + 0 0 2 1044 + 0 1 2 1327 + 2 4 2 1505 + 3 7 2 1705 + 3 7 3 1880 + 2 10 + 2 4 4 0 + 2 4 5 409 + 2 5 5 765 + 0 0 5 1150 + 0 1 4 1366 + 0 1 5 1587 + 1 2 5 1929 + 1 3 4 2095 + 1 3 5 2281 + 3 6 4 2503 + 3 9 + 3 6 6 0 + 3 6 7 328 + 3 7 7 601 + 0 0 6 894 + 1 2 6 1055 + 1 3 6 1347 + 2 4 7 1544 + 2 5 6 1731 + 2 5 7 1914 diff --git a/QA/amber-tests/small/README b/QA/amber-tests/small/README new file mode 100644 index 0000000000..b37ff2de5f --- /dev/null +++ b/QA/amber-tests/small/README @@ -0,0 +1,37 @@ +This is an ALA dimer + +NWChem input files: +small.nw - nwchem job file +small.pdb - geometry as a PDB file, used by small.nw + +NWChem output file: +small_energy.out +small_md.out +small.top +small.seq +small.out +small.nam +small_md.rst +small_md.qrs +small_md.cmd +small.db +small.bsg + +Amber input files: +small_am.in - amber job file +small_am.cor - amber coordinate file +small_am.top - amber topology file + +Amber output files: +small_am.out +small_am.rst +mdinfo + +Results from *.out files: +-1.374134919E+02 kJ/mol for single point NWChem (-3.2843E+01 kcal/mol) +-1.83007E+02 kJ/mol for 500 steps NWChem (-4.3740E+01 kcal/mol) +-1.90732E+02 kj/mol for 7000 steps NWChem (-4.5586E+01 kcal/mol) +-3.2847E+01 kcal/mol for single point Amber +-4.5025E+01 kcal/mol for 500 steps Amber +-4.5867E+01 kcal/mol for 7000 steps Amber +Note that the initial and optimized energies match well diff --git a/QA/amber-tests/small/small.nw b/QA/amber-tests/small/small.nw new file mode 100644 index 0000000000..ca7500b693 --- /dev/null +++ b/QA/amber-tests/small/small.nw @@ -0,0 +1,33 @@ +# +# This is a amber test that uses a PDB geometry +# +Title "small" + +memory 3500 Mb +permanent_dir . + +# use the next line to verify that all atoms are really found +# print debug + +echo + +prepare + system small + source small.pdb + new_top new_seq + new_rst + amber + vacuo +end +print debug +task prepare + +md + system small_md + sd 7000 init 0.001 min 0.000000001 max 0.05 + noshake solvent solute +end + +task md energy +task shell "cp small_md.out small_energy.out" +task md optimize diff --git a/QA/amber-tests/small/small.pdb b/QA/amber-tests/small/small.pdb new file mode 100644 index 0000000000..9a549047ac --- /dev/null +++ b/QA/amber-tests/small/small.pdb @@ -0,0 +1,25 @@ +ATOM 1 N ALA 1 -0.491 0.404 1.207 1.00 0.00 +ATOM 2 2H ALA 1 -1.404 0.049 1.455 1.00 0.00 +ATOM 3 3H ALA 1 0.141 0.360 1.994 1.00 0.00 +ATOM 4 4H ALA 1 -0.544 1.373 0.924 1.00 0.00 +ATOM 5 CA ALA 1 0.112 -0.360 0.098 1.00 0.00 +ATOM 6 HA ALA 1 -0.506 -0.224 -0.791 1.00 0.00 +ATOM 7 CB ALA 1 0.185 -1.856 0.423 1.00 0.00 +ATOM 8 2HB ALA 1 0.769 -2.016 1.330 1.00 0.00 +ATOM 9 3HB ALA 1 0.650 -2.395 -0.404 1.00 0.00 +ATOM 10 4HB ALA 1 -0.819 -2.256 0.576 1.00 0.00 +ATOM 11 C ALA 1 1.501 0.207 -0.184 1.00 0.00 +ATOM 12 O ALA 1 1.862 1.202 0.441 1.00 0.00 +ATOM 13 N ALA 2 2.246 -0.417 -1.094 1.00 0.00 +ATOM 14 H ALA 2 1.869 -1.205 -1.607 1.00 0.00 +ATOM 15 CA ALA 2 3.541 0.027 -1.590 1.00 0.00 +ATOM 16 HA ALA 2 4.313 -0.337 -0.910 1.00 0.00 +ATOM 17 CB ALA 2 3.608 1.556 -1.663 1.00 0.00 +ATOM 18 2HB ALA 2 2.830 1.929 -2.330 1.00 0.00 +ATOM 19 3HB ALA 2 4.585 1.870 -2.032 1.00 0.00 +ATOM 20 4HB ALA 2 3.454 1.974 -0.668 1.00 0.00 +ATOM 21 C ALA 2 3.746 -0.574 -2.985 1.00 0.00 +ATOM 22 O ALA 2 4.786 -0.260 -3.601 1.00 0.00 +ATOM 23 OXT ALA 2 2.844 -1.340 -3.399 1.00 0.00 +TER +END diff --git a/QA/amber-tests/small/small_am.cor b/QA/amber-tests/small/small_am.cor new file mode 100644 index 0000000000..1b1f520e60 --- /dev/null +++ b/QA/amber-tests/small/small_am.cor @@ -0,0 +1,14 @@ + + 23 + -0.4910000 0.4040000 1.2070000 -1.4040000 0.0490000 1.4550000 + 0.1410000 0.3600000 1.9940000 -0.5440000 1.3730000 0.9240000 + 0.1120000 -0.3600000 0.0980000 -0.5060000 -0.2240000 -0.7910000 + 0.1850000 -1.8560000 0.4230000 0.7690000 -2.0160000 1.3300000 + 0.6500000 -2.3950000 -0.4040000 -0.8190000 -2.2560000 0.5760000 + 1.5010000 0.2070000 -0.1840000 1.8620000 1.2020000 0.4410000 + 2.2460000 -0.4170000 -1.0940000 1.8690000 -1.2050000 -1.6070000 + 3.5410000 0.0270000 -1.5900000 4.3130000 -0.3370000 -0.9100000 + 3.6080000 1.5560000 -1.6630000 2.8300000 1.9290000 -2.3300000 + 4.5850000 1.8700000 -2.0320000 3.4540000 1.9740000 -0.6680000 + 3.7460000 -0.5740000 -2.9850000 4.7860000 -0.2600000 -3.6010000 + 2.8440000 -1.3400000 -3.3990000 diff --git a/QA/amber-tests/small/small_am.in b/QA/amber-tests/small/small_am.in new file mode 100644 index 0000000000..2757458b97 --- /dev/null +++ b/QA/amber-tests/small/small_am.in @@ -0,0 +1,12 @@ +initial minimization prior to MD + &cntrl + imin = 1, + maxcyc = 7000, + ncyc = 3500, + ntb = 0, + igb = 0, + cut = 50 + ntmin = 1 + drms = 0.000001 + / + diff --git a/QA/amber-tests/small/small_am.top b/QA/amber-tests/small/small_am.top new file mode 100644 index 0000000000..af1cc951b4 --- /dev/null +++ b/QA/amber-tests/small/small_am.top @@ -0,0 +1,240 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 07/13/09 12:33:19 +%FLAG TITLE +%FORMAT(20a4) + +%FLAG POINTERS +%FORMAT(10I8) + 23 8 12 10 26 13 39 19 0 0 + 111 2 10 13 19 12 23 13 10 0 + 0 0 0 0 0 0 0 0 12 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +N H1 H2 H3 CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB1 HB2 HB3 +C O OXT +%FLAG CHARGE +%FORMAT(5E16.8) + 2.57663322E+00 3.63899331E+00 3.63899331E+00 3.63899331E+00 1.75298526E+00 + 1.61996247E+00 -1.08787131E+00 5.46669000E-01 5.46669000E-01 5.46669000E-01 + 1.12304035E+01 -1.04268001E+01 -6.96274083E+00 4.88539863E+00 -3.18343581E+00 + 1.94431941E+00 -3.81392739E+00 1.39218372E+00 1.39218372E+00 1.39218372E+00 + 1.40876601E+01 -1.46780627E+01 -1.46780627E+01 +%FLAG MASS +%FORMAT(5E16.8) + 1.40100000E+01 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