diff --git a/src/data/amber_q/BTH.sgm b/src/data/amber_q/BTH.sgm index 7ec8058574..895e2d90d3 100644 --- a/src/data/amber_q/BTH.sgm +++ b/src/data/amber_q/BTH.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file -# +# This is an automatically generated segment file +# 4.600000 - 12 11 18 21 0 0 1 + 12 11 18 21 0 0 1 1 0.000000 1 C1 3 0 0 1 1 CT -0.100000 0.000000 diff --git a/src/data/amber_q/BTO.sgm b/src/data/amber_q/BTO.sgm index 84c22466f6..f404384c50 100644 --- a/src/data/amber_q/BTO.sgm +++ b/src/data/amber_q/BTO.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file -# +# This is an automatically generated segment file +# 4.600000 - 11 10 16 18 0 0 1 + 11 10 16 18 0 0 1 1 0.000000 1 C1 3 1 0 1 1 C 0.325525 0.000000 diff --git a/src/data/amber_q/BUT.sgm b/src/data/amber_q/BUT.sgm index f8e210fe91..61066e1012 100644 --- a/src/data/amber_q/BUT.sgm +++ b/src/data/amber_q/BUT.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file -# +# This is an automatically generated segment file +# 4.600000 - 13 12 21 24 0 0 1 + 13 12 21 24 0 0 1 1 0.000000 1 C1 3 0 0 1 1 CT -0.100000 0.000000 diff --git a/src/data/amber_q/Ca.sgm b/src/data/amber_q/Ca.sgm index b21a4736dd..3d15ec2ea2 100644 --- a/src/data/amber_q/Ca.sgm +++ b/src/data/amber_q/Ca.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file -# +# This is an automatically generated segment file +# 4.600000 - 1 0 0 0 0 0 1 + 1 0 0 0 0 0 1 1 0.000000 1Ca 0 0 0 1 1 Ca 2.000000 0.000000 diff --git a/src/data/amber_q/FUC.sgm b/src/data/amber_q/FUC.sgm index f94237dfe8..eb416f18c9 100644 --- a/src/data/amber_q/FUC.sgm +++ b/src/data/amber_q/FUC.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file -# +# This is an automatically generated segment file +# 4.600000 - 26 26 47 66 2 0 1 + 26 26 47 66 2 0 1 1 0.000000 1 C1 3 0 0 1 1 EC -0.369000 40.000000 diff --git a/src/data/amber_q/GA3.sgm b/src/data/amber_q/GA3.sgm index 0664dbfa8e..7c8b7f71a4 100644 --- a/src/data/amber_q/GA3.sgm +++ b/src/data/amber_q/GA3.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file -# +# This is an automatically generated segment file +# 4.600000 - 29 29 53 77 1 0 1 + 29 29 53 77 1 0 1 1 0.000000 1 C1 3 0 0 1 1 AC 0.038921 0.000000 diff --git a/src/data/amber_q/GC2.sgm b/src/data/amber_q/GC2.sgm index d623b57bac..888016f880 100644 --- a/src/data/amber_q/GC2.sgm +++ b/src/data/amber_q/GC2.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 18 18 32 44 0 0 1 + 18 18 32 44 0 0 1 1 0.000000 1 C1 3 0 0 1 1 AC 0.230198 0.000000 diff --git a/src/data/amber_q/GC3.sgm b/src/data/amber_q/GC3.sgm index 5ed1f44d68..096cf96cd9 100644 --- a/src/data/amber_q/GC3.sgm +++ b/src/data/amber_q/GC3.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 21 21 37 56 0 0 1 + 21 21 37 56 0 0 1 1 0.000000 1 OR 0 0 0 1 1 OS -0.353085 0.000000 diff --git a/src/data/amber_q/GL4.sgm b/src/data/amber_q/GL4.sgm index f904fc98d2..2cad33b167 100644 --- a/src/data/amber_q/GL4.sgm +++ b/src/data/amber_q/GL4.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 21 21 37 56 0 0 1 + 21 21 37 56 0 0 1 1 0.000000 1 C1 3 0 0 1 1 EC 0.041291 0.000000 diff --git a/src/data/amber_q/GL5.sgm b/src/data/amber_q/GL5.sgm index c8c64a7737..9451803a6f 100644 --- a/src/data/amber_q/GL5.sgm +++ b/src/data/amber_q/GL5.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 22 22 38 59 0 0 1 + 22 22 38 59 0 0 1 1 0.000000 1 C1 3 0 0 1 1 AC -0.065653 0.000000 diff --git a/src/data/amber_q/GL6.sgm b/src/data/amber_q/GL6.sgm index 022f8090f6..36522f9bc5 100644 --- a/src/data/amber_q/GL6.sgm +++ b/src/data/amber_q/GL6.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 21 21 37 56 0 0 1 + 21 21 37 56 0 0 1 1 0.000000 1 C1 3 0 0 1 1 EC 0.043199 0.000000 diff --git a/src/data/amber_q/GL7.sgm b/src/data/amber_q/GL7.sgm index 4b23b0151c..875689da17 100644 --- a/src/data/amber_q/GL7.sgm +++ b/src/data/amber_q/GL7.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 22 22 38 59 0 0 1 + 22 22 38 59 0 0 1 1 0.000000 1 C1 3 0 0 1 1 AC 0.030888 0.000000 diff --git a/src/data/amber_q/GL8.sgm b/src/data/amber_q/GL8.sgm index de2b25a971..25c04d2b00 100644 --- a/src/data/amber_q/GL8.sgm +++ b/src/data/amber_q/GL8.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 20 20 36 53 0 0 1 + 20 20 36 53 0 0 1 1 0.000000 1 C1 3 0 0 1 1 EC -0.369030 40.000000 diff --git a/src/data/amber_q/GLT.sgm b/src/data/amber_q/GLT.sgm index fdf859fab4..ad10fe24a0 100644 --- a/src/data/amber_q/GLT.sgm +++ b/src/data/amber_q/GLT.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 22 22 38 59 0 0 1 + 22 22 38 59 0 0 1 1 0.000000 1 C1 3 0 0 1 1 AC 0.092262 0.000000 diff --git a/src/data/amber_q/GTL.sgm b/src/data/amber_q/GTL.sgm index fb8e9b66d2..288c5b15c9 100644 --- a/src/data/amber_q/GTL.sgm +++ b/src/data/amber_q/GTL.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 30 30 56 81 1 0 1 + 30 30 56 81 1 0 1 1 0.000000 1 C1 0 0 0 1 1 CT 0.038921 0.000000 diff --git a/src/data/amber_q/HDH.sgm b/src/data/amber_q/HDH.sgm index 422d4b70b5..a93d5477c6 100644 --- a/src/data/amber_q/HDH.sgm +++ b/src/data/amber_q/HDH.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 15 14 23 30 0 0 1 + 15 14 23 30 0 0 1 1 0.000000 1 C1 3 1 0 1 1 C 0.543709 0.000000 diff --git a/src/data/amber_q/HDO.sgm b/src/data/amber_q/HDO.sgm index aad7dc995e..8b7661caad 100644 --- a/src/data/amber_q/HDO.sgm +++ b/src/data/amber_q/HDO.sgm @@ -1,4 +1,4 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 14 13 22 27 0 0 1 1 diff --git a/src/data/amber_q/HED.sgm b/src/data/amber_q/HED.sgm index 5f56d18db8..c002678172 100644 --- a/src/data/amber_q/HED.sgm +++ b/src/data/amber_q/HED.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 15 14 25 24 0 0 1 + 15 14 25 24 0 0 1 1 0.000000 1 NZ 0 0 0 1 1 N3 -0.247246 0.000000 diff --git a/src/data/amber_q/HEP.sgm b/src/data/amber_q/HEP.sgm index 9a3f6f69bd..933b1d8339 100644 --- a/src/data/amber_q/HEP.sgm +++ b/src/data/amber_q/HEP.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 22 21 39 51 0 0 1 + 22 21 39 51 0 0 1 1 0.000000 1 C1 3 0 0 1 1 CT -0.100000 0.000000 diff --git a/src/data/amber_q/HP4.sgm b/src/data/amber_q/HP4.sgm index e9b0e64c30..b012eb847a 100644 --- a/src/data/amber_q/HP4.sgm +++ b/src/data/amber_q/HP4.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 20 20 35 45 0 0 1 + 20 20 35 45 0 0 1 1 0.000000 1 C1 0 0 0 1 1 AC 0.466075 0.000000 diff --git a/src/data/amber_q/HP5.sgm b/src/data/amber_q/HP5.sgm index 154454ce31..a7f259447e 100644 --- a/src/data/amber_q/HP5.sgm +++ b/src/data/amber_q/HP5.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 29 29 50 74 2 0 1 + 29 29 50 74 2 0 1 1 0.000000 1 C1 3 0 0 1 1 AC -0.013624 0.000000 diff --git a/src/data/amber_q/KD4.sgm b/src/data/amber_q/KD4.sgm index ad0d4bb15a..ea87111198 100644 --- a/src/data/amber_q/KD4.sgm +++ b/src/data/amber_q/KD4.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 24 24 42 60 1 0 1 + 24 24 42 60 1 0 1 1 0.000000 1 C1 0 1 0 1 1 C 0.473407 0.000000 diff --git a/src/data/amber_q/KD5.sgm b/src/data/amber_q/KD5.sgm index 6efd7b7dc2..64fb001c4e 100644 --- a/src/data/amber_q/KD5.sgm +++ b/src/data/amber_q/KD5.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 27 27 47 72 1 0 1 + 27 27 47 72 1 0 1 1 0.000000 1 C1 0 1 0 1 1 C 0.473407 0.000000 diff --git a/src/data/amber_q/LPO.sgm b/src/data/amber_q/LPO.sgm index fb619a4791..dd6b06a3a2 100644 --- a/src/data/amber_q/LPO.sgm +++ b/src/data/amber_q/LPO.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 17 16 24 28 1 0 1 + 17 16 24 28 1 0 1 1 0.000000 1 C1 3 0 0 1 1 CT 0.135769 0.000000 diff --git a/src/data/amber_q/MA2.sgm b/src/data/amber_q/MA2.sgm index 895efbf0b4..cc2145f4e6 100644 --- a/src/data/amber_q/MA2.sgm +++ b/src/data/amber_q/MA2.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 31 31 55 76 5 0 1 + 31 31 55 76 5 0 1 1 0.000000 1 C1 3 0 0 1 1 EC -0.369000 40.000000 diff --git a/src/data/amber_q/MA3.sgm b/src/data/amber_q/MA3.sgm index b50d9e7eca..54735fe062 100644 --- a/src/data/amber_q/MA3.sgm +++ b/src/data/amber_q/MA3.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 32 32 56 78 5 0 1 + 32 32 56 78 5 0 1 1 0.000000 1 C1 3 0 0 1 1 EC 0.425550 0.000000 diff --git a/src/data/amber_q/MA4.sgm b/src/data/amber_q/MA4.sgm index bbf426ecc2..fad4dd8e35 100644 --- a/src/data/amber_q/MA4.sgm +++ b/src/data/amber_q/MA4.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 33 33 57 81 5 0 1 + 33 33 57 81 5 0 1 1 0.000000 1 C1 3 0 0 1 1 EC -0.370826 0.000000 diff --git a/src/data/amber_q/Na.sgm b/src/data/amber_q/Na.sgm index 5df4b3a3fa..6698860a23 100644 --- a/src/data/amber_q/Na.sgm +++ b/src/data/amber_q/Na.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 1 0 0 0 0 0 1 + 1 0 0 0 0 0 1 1 0.000000 1Na 0 0 0 1 1 Na 1.000000 0.000000 diff --git a/src/data/amber_q/PET.sgm b/src/data/amber_q/PET.sgm index adad9591fb..5f5d6cbe4f 100644 --- a/src/data/amber_q/PET.sgm +++ b/src/data/amber_q/PET.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 16 15 27 33 0 0 1 + 16 15 27 33 0 0 1 1 0.000000 1 C1 3 0 0 1 1 CT -0.026814 0.000000 diff --git a/src/data/amber_q/PO4.sgm b/src/data/amber_q/PO4.sgm index d84ce6da4e..0436063619 100644 --- a/src/data/amber_q/PO4.sgm +++ b/src/data/amber_q/PO4.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 5 4 6 0 0 0 1 + 5 4 6 0 0 0 1 1 0.000000 1 OP1 3 0 0 1 1 OS -0.139474 0.000000 diff --git a/src/data/amber_q/RH2.sgm b/src/data/amber_q/RH2.sgm index b395d0bcd7..7b6754c282 100644 --- a/src/data/amber_q/RH2.sgm +++ b/src/data/amber_q/RH2.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 20 20 36 53 0 0 1 + 20 20 36 53 0 0 1 1 0.000000 1 C1 3 0 0 1 1 AC -0.207395 0.000000 diff --git a/src/data/amber_q/RH3.sgm b/src/data/amber_q/RH3.sgm index 7aa0ab0fb5..188a645d71 100644 --- a/src/data/amber_q/RH3.sgm +++ b/src/data/amber_q/RH3.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 20 20 36 53 0 0 1 + 20 20 36 53 0 0 1 1 0.000000 1 C1 3 0 0 1 1 AC -0.369034 0.000000 diff --git a/src/data/amber_q/lps_Pa/BTH.sgm b/src/data/amber_q/lps_Pa/BTH.sgm index 7ec8058574..5d8c10cbe4 100644 --- a/src/data/amber_q/lps_Pa/BTH.sgm +++ b/src/data/amber_q/lps_Pa/BTH.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 12 11 18 21 0 0 1 + 12 11 18 21 0 0 1 1 0.000000 1 C1 3 0 0 1 1 CT -0.100000 0.000000 diff --git a/src/data/amber_q/lps_Pa/BTO.sgm b/src/data/amber_q/lps_Pa/BTO.sgm index 84c22466f6..8db7459000 100644 --- a/src/data/amber_q/lps_Pa/BTO.sgm +++ b/src/data/amber_q/lps_Pa/BTO.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 11 10 16 18 0 0 1 + 11 10 16 18 0 0 1 1 0.000000 1 C1 3 1 0 1 1 C 0.325525 0.000000 diff --git a/src/data/amber_q/lps_Pa/BUT.sgm b/src/data/amber_q/lps_Pa/BUT.sgm index f8e210fe91..d6fa8b747a 100644 --- a/src/data/amber_q/lps_Pa/BUT.sgm +++ b/src/data/amber_q/lps_Pa/BUT.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 13 12 21 24 0 0 1 + 13 12 21 24 0 0 1 1 0.000000 1 C1 3 0 0 1 1 CT -0.100000 0.000000 diff --git a/src/data/amber_q/lps_Pa/GA3.sgm b/src/data/amber_q/lps_Pa/GA3.sgm index 0664dbfa8e..fc3d43cf5e 100644 --- a/src/data/amber_q/lps_Pa/GA3.sgm +++ b/src/data/amber_q/lps_Pa/GA3.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 29 29 53 77 1 0 1 + 29 29 53 77 1 0 1 1 0.000000 1 C1 3 0 0 1 1 AC 0.038921 0.000000 diff --git a/src/data/amber_q/lps_Pa/GC3.sgm b/src/data/amber_q/lps_Pa/GC3.sgm index 5ed1f44d68..096cf96cd9 100644 --- a/src/data/amber_q/lps_Pa/GC3.sgm +++ b/src/data/amber_q/lps_Pa/GC3.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 21 21 37 56 0 0 1 + 21 21 37 56 0 0 1 1 0.000000 1 OR 0 0 0 1 1 OS -0.353085 0.000000 diff --git a/src/data/amber_q/lps_Pa/GL4.sgm b/src/data/amber_q/lps_Pa/GL4.sgm index f904fc98d2..2cad33b167 100644 --- a/src/data/amber_q/lps_Pa/GL4.sgm +++ b/src/data/amber_q/lps_Pa/GL4.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 21 21 37 56 0 0 1 + 21 21 37 56 0 0 1 1 0.000000 1 C1 3 0 0 1 1 EC 0.041291 0.000000 diff --git a/src/data/amber_q/lps_Pa/GL5.sgm b/src/data/amber_q/lps_Pa/GL5.sgm index c8c64a7737..9451803a6f 100644 --- a/src/data/amber_q/lps_Pa/GL5.sgm +++ b/src/data/amber_q/lps_Pa/GL5.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 22 22 38 59 0 0 1 + 22 22 38 59 0 0 1 1 0.000000 1 C1 3 0 0 1 1 AC -0.065653 0.000000 diff --git a/src/data/amber_q/lps_Pa/GL6.sgm b/src/data/amber_q/lps_Pa/GL6.sgm index 022f8090f6..36522f9bc5 100644 --- a/src/data/amber_q/lps_Pa/GL6.sgm +++ b/src/data/amber_q/lps_Pa/GL6.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 21 21 37 56 0 0 1 + 21 21 37 56 0 0 1 1 0.000000 1 C1 3 0 0 1 1 EC 0.043199 0.000000 diff --git a/src/data/amber_q/lps_Pa/GL7.sgm b/src/data/amber_q/lps_Pa/GL7.sgm index 4b23b0151c..875689da17 100644 --- a/src/data/amber_q/lps_Pa/GL7.sgm +++ b/src/data/amber_q/lps_Pa/GL7.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 22 22 38 59 0 0 1 + 22 22 38 59 0 0 1 1 0.000000 1 C1 3 0 0 1 1 AC 0.030888 0.000000 diff --git a/src/data/amber_q/lps_Pa/HDH.sgm b/src/data/amber_q/lps_Pa/HDH.sgm index 422d4b70b5..a93d5477c6 100644 --- a/src/data/amber_q/lps_Pa/HDH.sgm +++ b/src/data/amber_q/lps_Pa/HDH.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 15 14 23 30 0 0 1 + 15 14 23 30 0 0 1 1 0.000000 1 C1 3 1 0 1 1 C 0.543709 0.000000 diff --git a/src/data/amber_q/lps_Pa/HDO.sgm b/src/data/amber_q/lps_Pa/HDO.sgm index aad7dc995e..8b7661caad 100644 --- a/src/data/amber_q/lps_Pa/HDO.sgm +++ b/src/data/amber_q/lps_Pa/HDO.sgm @@ -1,4 +1,4 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 14 13 22 27 0 0 1 1 diff --git a/src/data/amber_q/lps_Pa/HEP.sgm b/src/data/amber_q/lps_Pa/HEP.sgm index 9a3f6f69bd..933b1d8339 100644 --- a/src/data/amber_q/lps_Pa/HEP.sgm +++ b/src/data/amber_q/lps_Pa/HEP.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 22 21 39 51 0 0 1 + 22 21 39 51 0 0 1 1 0.000000 1 C1 3 0 0 1 1 CT -0.100000 0.000000 diff --git a/src/data/amber_q/lps_Pa/HP4.sgm b/src/data/amber_q/lps_Pa/HP4.sgm index e9b0e64c30..b012eb847a 100644 --- a/src/data/amber_q/lps_Pa/HP4.sgm +++ b/src/data/amber_q/lps_Pa/HP4.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 20 20 35 45 0 0 1 + 20 20 35 45 0 0 1 1 0.000000 1 C1 0 0 0 1 1 AC 0.466075 0.000000 diff --git a/src/data/amber_q/lps_Pa/HP5.sgm b/src/data/amber_q/lps_Pa/HP5.sgm index 154454ce31..a7f259447e 100644 --- a/src/data/amber_q/lps_Pa/HP5.sgm +++ b/src/data/amber_q/lps_Pa/HP5.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 29 29 50 74 2 0 1 + 29 29 50 74 2 0 1 1 0.000000 1 C1 3 0 0 1 1 AC -0.013624 0.000000 diff --git a/src/data/amber_q/lps_Pa/KD4.sgm b/src/data/amber_q/lps_Pa/KD4.sgm index ad0d4bb15a..ea87111198 100644 --- a/src/data/amber_q/lps_Pa/KD4.sgm +++ b/src/data/amber_q/lps_Pa/KD4.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 24 24 42 60 1 0 1 + 24 24 42 60 1 0 1 1 0.000000 1 C1 0 1 0 1 1 C 0.473407 0.000000 diff --git a/src/data/amber_q/lps_Pa/KD5.sgm b/src/data/amber_q/lps_Pa/KD5.sgm index 6efd7b7dc2..64fb001c4e 100644 --- a/src/data/amber_q/lps_Pa/KD5.sgm +++ b/src/data/amber_q/lps_Pa/KD5.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 27 27 47 72 1 0 1 + 27 27 47 72 1 0 1 1 0.000000 1 C1 0 1 0 1 1 C 0.473407 0.000000 diff --git a/src/data/amber_q/lps_Pa/PET.sgm b/src/data/amber_q/lps_Pa/PET.sgm index adad9591fb..5f5d6cbe4f 100644 --- a/src/data/amber_q/lps_Pa/PET.sgm +++ b/src/data/amber_q/lps_Pa/PET.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 16 15 27 33 0 0 1 + 16 15 27 33 0 0 1 1 0.000000 1 C1 3 0 0 1 1 CT -0.026814 0.000000 diff --git a/src/data/amber_q/lps_Pa/PO4.sgm b/src/data/amber_q/lps_Pa/PO4.sgm index d84ce6da4e..0436063619 100644 --- a/src/data/amber_q/lps_Pa/PO4.sgm +++ b/src/data/amber_q/lps_Pa/PO4.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 5 4 6 0 0 0 1 + 5 4 6 0 0 0 1 1 0.000000 1 OP1 3 0 0 1 1 OS -0.139474 0.000000 diff --git a/src/data/amber_q/lps_Pa/RH2.sgm b/src/data/amber_q/lps_Pa/RH2.sgm index b395d0bcd7..7b6754c282 100644 --- a/src/data/amber_q/lps_Pa/RH2.sgm +++ b/src/data/amber_q/lps_Pa/RH2.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 20 20 36 53 0 0 1 + 20 20 36 53 0 0 1 1 0.000000 1 C1 3 0 0 1 1 AC -0.207395 0.000000 diff --git a/src/data/amber_s/ACE_N.sgm b/src/data/amber_s/ACE_N.sgm index 4368e5b79c..2b30a4b821 100644 --- a/src/data/amber_s/ACE_N.sgm +++ b/src/data/amber_s/ACE_N.sgm @@ -1,6 +1,7 @@ +# $ACE_N 4.600000 - 6 5 7 3 0 0 1 + 6 5 7 3 0 0 1 1 0.000000 1 CH3 0 0 0 1 1 CT -0.366200 0.000000 diff --git a/src/data/amber_s/ALA.sgm b/src/data/amber_s/ALA.sgm index dd3c23adb0..2a8abe7716 100644 --- a/src/data/amber_s/ALA.sgm +++ b/src/data/amber_s/ALA.sgm @@ -1,6 +1,7 @@ +# $ALA 4.600000 - 10 9 14 15 0 1 1 + 10 9 14 15 0 1 1 1 0.000000 1 N 1 1 0 1 1 N -0.415700 0.000000 diff --git a/src/data/amber_s/ALA_C.sgm b/src/data/amber_s/ALA_C.sgm index 74e2c3ead4..3cadd5db20 100644 --- a/src/data/amber_s/ALA_C.sgm +++ b/src/data/amber_s/ALA_C.sgm @@ -1,6 +1,7 @@ +# $ALA_C 4.600000 - 11 10 16 18 1 0 1 + 11 10 16 18 1 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.382100 0.000000 diff --git a/src/data/amber_s/ALA_N.sgm b/src/data/amber_s/ALA_N.sgm index a9d56b0ec2..8520a3b830 100644 --- a/src/data/amber_s/ALA_N.sgm +++ b/src/data/amber_s/ALA_N.sgm @@ -1,6 +1,7 @@ +# $ALA_N 4.600000 - 12 11 19 21 0 0 1 + 12 11 19 21 0 0 1 1 0.000000 1 N 0 0 0 1 1 N3 0.141400 0.000000 diff --git a/src/data/amber_s/ARG.sgm b/src/data/amber_s/ARG.sgm index f56c2f3be0..e6c0b61f5d 100644 --- a/src/data/amber_s/ARG.sgm +++ b/src/data/amber_s/ARG.sgm @@ -1,6 +1,7 @@ +# $ARG 4.600000 - 24 23 38 51 4 6 1 + 24 23 38 51 4 6 1 1 0.000000 1 N 1 1 0 1 1 N -0.347900 0.000000 diff --git a/src/data/amber_s/ARG_C.sgm b/src/data/amber_s/ARG_C.sgm index 949a95a6cd..2f838bd363 100644 --- a/src/data/amber_s/ARG_C.sgm +++ b/src/data/amber_s/ARG_C.sgm @@ -1,6 +1,7 @@ +# $ARG_C 4.600000 - 25 24 40 54 5 0 1 + 25 24 40 54 5 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.348100 0.000000 diff --git a/src/data/amber_s/ARG_N.sgm b/src/data/amber_s/ARG_N.sgm index c98649640e..eb09ce611c 100644 --- a/src/data/amber_s/ARG_N.sgm +++ b/src/data/amber_s/ARG_N.sgm @@ -1,6 +1,7 @@ +# $ARG_N 4.600000 - 26 25 43 57 4 0 1 + 26 25 43 57 4 0 1 1 0.000000 1 N 0 0 0 1 1 N3 -0.263000 0.000000 diff --git a/src/data/amber_s/ASH.sgm b/src/data/amber_s/ASH.sgm index 4135c88109..b203840aba 100644 --- a/src/data/amber_s/ASH.sgm +++ b/src/data/amber_s/ASH.sgm @@ -1,6 +1,7 @@ +# $ASH 4.600000 - 13 12 18 23 1 0 1 + 13 12 18 23 1 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.415700 0.000000 diff --git a/src/data/amber_s/ASN.sgm b/src/data/amber_s/ASN.sgm index 438e737c7f..b41073d632 100644 --- a/src/data/amber_s/ASN.sgm +++ b/src/data/amber_s/ASN.sgm @@ -1,6 +1,7 @@ +# $ASN 4.600000 - 14 13 20 25 2 4 1 + 14 13 20 25 2 4 1 1 0.000000 1 N 1 1 0 1 1 N -0.415700 0.000000 diff --git a/src/data/amber_s/ASN_C.sgm b/src/data/amber_s/ASN_C.sgm index bf8d451b54..cfacd94d9b 100644 --- a/src/data/amber_s/ASN_C.sgm +++ b/src/data/amber_s/ASN_C.sgm @@ -1,6 +1,7 @@ +# $ASN_C 4.600000 - 15 14 22 28 3 0 1 + 15 14 22 28 3 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.382100 0.000000 diff --git a/src/data/amber_s/ASN_N.sgm b/src/data/amber_s/ASN_N.sgm index 82b96ebc0d..2a395be300 100644 --- a/src/data/amber_s/ASN_N.sgm +++ b/src/data/amber_s/ASN_N.sgm @@ -1,6 +1,7 @@ +# $ASN_N 4.600000 - 16 15 25 31 2 0 1 + 16 15 25 31 2 0 1 1 0.000000 1 N 0 0 0 1 1 N3 0.180100 0.000000 diff --git a/src/data/amber_s/ASP.sgm b/src/data/amber_s/ASP.sgm index 3b4ee30805..0aeb6a40bd 100644 --- a/src/data/amber_s/ASP.sgm +++ b/src/data/amber_s/ASP.sgm @@ -1,6 +1,7 @@ +# $ASP 4.600000 - 12 11 17 21 1 1 1 + 12 11 17 21 1 1 1 1 0.000000 1 N 1 1 0 1 1 N -0.516300 0.000000 diff --git a/src/data/amber_s/ASP_C.sgm b/src/data/amber_s/ASP_C.sgm index b6575373ad..b70d2e7b11 100644 --- a/src/data/amber_s/ASP_C.sgm +++ b/src/data/amber_s/ASP_C.sgm @@ -1,6 +1,7 @@ +# $ASP_C 4.600000 - 13 12 19 24 2 0 1 + 13 12 19 24 2 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.519200 0.000000 diff --git a/src/data/amber_s/ASP_N.sgm b/src/data/amber_s/ASP_N.sgm index b914dd2dae..08ee79258e 100644 --- a/src/data/amber_s/ASP_N.sgm +++ b/src/data/amber_s/ASP_N.sgm @@ -1,6 +1,7 @@ +# $ASP_N 4.600000 - 14 13 22 27 1 0 1 + 14 13 22 27 1 0 1 1 0.000000 1 N 0 0 0 1 1 N3 0.078200 0.000000 diff --git a/src/data/amber_s/CYS.sgm b/src/data/amber_s/CYS.sgm index 4a5f65bafa..997e427032 100644 --- a/src/data/amber_s/CYS.sgm +++ b/src/data/amber_s/CYS.sgm @@ -1,6 +1,7 @@ +# $CYS 4.600000 - 11 10 15 18 0 2 1 + 11 10 15 18 0 2 1 1 0.000000 1 N 1 1 0 1 1 N -0.415700 0.000000 diff --git a/src/data/amber_s/CYS_C.sgm b/src/data/amber_s/CYS_C.sgm index 696704f910..a10e650eaf 100644 --- a/src/data/amber_s/CYS_C.sgm +++ b/src/data/amber_s/CYS_C.sgm @@ -1,6 +1,7 @@ +# $CYS_C 4.600000 - 12 11 17 21 1 0 1 + 12 11 17 21 1 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.382100 0.000000 diff --git a/src/data/amber_s/CYS_N.sgm b/src/data/amber_s/CYS_N.sgm index 2748710add..468fc0aeb1 100644 --- a/src/data/amber_s/CYS_N.sgm +++ b/src/data/amber_s/CYS_N.sgm @@ -1,6 +1,7 @@ +# $CYS_N 4.600000 - 13 12 20 24 0 0 1 + 13 12 20 24 0 0 1 1 0.000000 1 N 0 0 0 1 1 N3 0.132500 0.000000 diff --git a/src/data/amber_s/CYX.sgm b/src/data/amber_s/CYX.sgm index cf3b91ac6b..43544e4d4b 100644 --- a/src/data/amber_s/CYX.sgm +++ b/src/data/amber_s/CYX.sgm @@ -1,6 +1,7 @@ +# $CYX 4.600000 - 10 9 14 15 0 0 1 + 10 9 14 15 0 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.415700 0.000000 diff --git a/src/data/amber_s/CYX1.sgm b/src/data/amber_s/CYX1.sgm index a38b2e521c..37677f5096 100644 --- a/src/data/amber_s/CYX1.sgm +++ b/src/data/amber_s/CYX1.sgm @@ -1,6 +1,7 @@ +# $CYX1 4.600000 - 10 9 14 18 0 0 1 + 10 9 14 18 0 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.415700 0.000000 diff --git a/src/data/amber_s/CYX2.sgm b/src/data/amber_s/CYX2.sgm index 8c5cec717e..e48eac9ad7 100644 --- a/src/data/amber_s/CYX2.sgm +++ b/src/data/amber_s/CYX2.sgm @@ -1,6 +1,7 @@ +# $CYX2 4.600000 - 10 9 14 15 0 0 1 + 10 9 14 15 0 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.415700 0.000000 diff --git a/src/data/amber_s/CYX_C.sgm b/src/data/amber_s/CYX_C.sgm index b9df14ba1c..8674d65fa5 100644 --- a/src/data/amber_s/CYX_C.sgm +++ b/src/data/amber_s/CYX_C.sgm @@ -1,6 +1,7 @@ +# $CYX_C 4.600000 - 11 10 16 18 1 0 1 + 11 10 16 18 1 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.382100 0.000000 diff --git a/src/data/amber_s/Cl.sgm b/src/data/amber_s/Cl.sgm index c8a7d4eabf..aee2d26621 100644 --- a/src/data/amber_s/Cl.sgm +++ b/src/data/amber_s/Cl.sgm @@ -1,7 +1,7 @@ # This is an automatically generated segment file # 4.600000 - 1 0 0 0 0 0 1 + 1 0 0 0 0 0 1 1 0.000000 1Cl 0 0 0 1 1 Cl -1.000000 0.000000 diff --git a/src/data/amber_s/GLH.sgm b/src/data/amber_s/GLH.sgm index d89d7e1ec2..d9f74ca9ca 100644 --- a/src/data/amber_s/GLH.sgm +++ b/src/data/amber_s/GLH.sgm @@ -1,6 +1,7 @@ +# $GLH 4.600000 - 16 15 24 32 1 0 1 + 16 15 24 32 1 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.415700 0.000000 diff --git a/src/data/amber_s/GLN.sgm b/src/data/amber_s/GLN.sgm index 433b07b85a..f63c1bcb2f 100644 --- a/src/data/amber_s/GLN.sgm +++ b/src/data/amber_s/GLN.sgm @@ -1,6 +1,7 @@ +# $GLN 4.600000 - 17 16 26 34 2 0 1 + 17 16 26 34 2 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.415700 0.000000 diff --git a/src/data/amber_s/GLN_C.sgm b/src/data/amber_s/GLN_C.sgm index c21fc91f69..c34731b6df 100644 --- a/src/data/amber_s/GLN_C.sgm +++ b/src/data/amber_s/GLN_C.sgm @@ -1,6 +1,7 @@ +# $GLN_C 4.600000 - 18 17 28 37 3 0 1 + 18 17 28 37 3 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.382100 0.000000 diff --git a/src/data/amber_s/GLN_N.sgm b/src/data/amber_s/GLN_N.sgm index dee5e7ae4a..95dff1ace9 100644 --- a/src/data/amber_s/GLN_N.sgm +++ b/src/data/amber_s/GLN_N.sgm @@ -1,6 +1,7 @@ +# $GLN_N 4.600000 - 19 18 31 40 2 0 1 + 19 18 31 40 2 0 1 1 0.000000 1 N 0 0 0 1 1 N3 0.149300 0.000000 diff --git a/src/data/amber_s/GLU.sgm b/src/data/amber_s/GLU.sgm index 369c500610..4d59785f18 100644 --- a/src/data/amber_s/GLU.sgm +++ b/src/data/amber_s/GLU.sgm @@ -1,6 +1,7 @@ +# $GLU 4.600000 - 15 14 23 30 1 4 1 + 15 14 23 30 1 4 1 1 0.000000 1 N 1 1 0 1 1 N -0.516300 0.000000 diff --git a/src/data/amber_s/GLU_C.sgm b/src/data/amber_s/GLU_C.sgm index 32a93ba2c9..a6c325e951 100644 --- a/src/data/amber_s/GLU_C.sgm +++ b/src/data/amber_s/GLU_C.sgm @@ -1,6 +1,7 @@ +# $GLU_C 4.600000 - 16 15 25 33 2 0 1 + 16 15 25 33 2 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.519200 0.000000 diff --git a/src/data/amber_s/GLU_N.sgm b/src/data/amber_s/GLU_N.sgm index fd8a803e52..a13f53cd82 100644 --- a/src/data/amber_s/GLU_N.sgm +++ b/src/data/amber_s/GLU_N.sgm @@ -1,6 +1,7 @@ +# $GLU_N 4.600000 - 17 16 28 36 1 0 1 + 17 16 28 36 1 0 1 1 0.000000 1 N 0 0 0 1 1 N3 0.001700 0.000000 diff --git a/src/data/amber_s/GLY.sgm b/src/data/amber_s/GLY.sgm index db07c0a17c..b02a4fe51c 100644 --- a/src/data/amber_s/GLY.sgm +++ b/src/data/amber_s/GLY.sgm @@ -1,6 +1,7 @@ +# $GLY 4.600000 - 7 6 8 6 0 0 1 + 7 6 8 6 0 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.415700 0.000000 diff --git a/src/data/amber_s/GLY_C.sgm b/src/data/amber_s/GLY_C.sgm index f0d8aa7032..073b0329ea 100644 --- a/src/data/amber_s/GLY_C.sgm +++ b/src/data/amber_s/GLY_C.sgm @@ -1,6 +1,7 @@ +# $GLY_C 4.600000 - 8 7 10 9 1 0 1 + 8 7 10 9 1 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.382100 0.000000 diff --git a/src/data/amber_s/GLY_N.sgm b/src/data/amber_s/GLY_N.sgm index 34f81fa714..8f0dbf1509 100644 --- a/src/data/amber_s/GLY_N.sgm +++ b/src/data/amber_s/GLY_N.sgm @@ -1,6 +1,7 @@ +# $GLY_N 4.600000 - 9 8 13 12 0 0 1 + 9 8 13 12 0 0 1 1 0.000000 1 N 0 0 0 1 1 N3 0.294300 0.000000 diff --git a/src/data/amber_s/HID.sgm b/src/data/amber_s/HID.sgm index 72eb6a7c31..69e040d992 100644 --- a/src/data/amber_s/HID.sgm +++ b/src/data/amber_s/HID.sgm @@ -1,6 +1,7 @@ +# $HID 4.600000 - 17 17 27 37 4 6 1 + 17 17 27 37 4 6 1 1 0.000000 1 N 1 1 0 1 1 N -0.415700 0.000000 diff --git a/src/data/amber_s/HID_C.sgm b/src/data/amber_s/HID_C.sgm index 5f277146d6..61a9288b1d 100644 --- a/src/data/amber_s/HID_C.sgm +++ b/src/data/amber_s/HID_C.sgm @@ -1,6 +1,7 @@ +# $HID_C 4.600000 - 18 18 29 40 5 0 1 + 18 18 29 40 5 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.382100 0.000000 diff --git a/src/data/amber_s/HID_N.sgm b/src/data/amber_s/HID_N.sgm index 22974b9ace..ad1a4ad8da 100644 --- a/src/data/amber_s/HID_N.sgm +++ b/src/data/amber_s/HID_N.sgm @@ -1,6 +1,7 @@ +# $HID_N 4.600000 - 19 19 32 43 4 0 1 + 19 19 32 43 4 0 1 1 0.000000 1 N 0 0 0 1 1 N3 0.154200 0.000000 diff --git a/src/data/amber_s/HIE.sgm b/src/data/amber_s/HIE.sgm index 0905b2d8fb..baa175a581 100644 --- a/src/data/amber_s/HIE.sgm +++ b/src/data/amber_s/HIE.sgm @@ -1,6 +1,7 @@ +# $HIE 4.600000 - 17 17 27 37 4 6 1 + 17 17 27 37 4 6 1 1 0.000000 1 N 1 1 0 1 1 N -0.415700 0.000000 diff --git a/src/data/amber_s/HIE_C.sgm b/src/data/amber_s/HIE_C.sgm index 7f2c11a69e..0ff53a9b48 100644 --- a/src/data/amber_s/HIE_C.sgm +++ b/src/data/amber_s/HIE_C.sgm @@ -1,6 +1,7 @@ +# $HIE_C 4.600000 - 18 18 29 40 5 0 1 + 18 18 29 40 5 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.382100 0.000000 diff --git a/src/data/amber_s/HIE_N.sgm b/src/data/amber_s/HIE_N.sgm index 099099ff64..dac3cbffe9 100644 --- a/src/data/amber_s/HIE_N.sgm +++ b/src/data/amber_s/HIE_N.sgm @@ -1,6 +1,7 @@ +# $HIE_N 4.600000 - 19 19 32 43 4 0 1 + 19 19 32 43 4 0 1 1 0.000000 1 N 0 0 0 1 1 N3 0.147200 0.000000 diff --git a/src/data/amber_s/HIP.sgm b/src/data/amber_s/HIP.sgm index a1af9f5368..65cb9abb40 100644 --- a/src/data/amber_s/HIP.sgm +++ b/src/data/amber_s/HIP.sgm @@ -1,6 +1,7 @@ +# $HIP 4.600000 - 18 18 29 41 5 5 1 + 18 18 29 41 5 5 1 1 0.000000 1 N 1 1 0 1 1 N -0.347900 0.000000 diff --git a/src/data/amber_s/HIP_C.sgm b/src/data/amber_s/HIP_C.sgm index ac8a24a071..715421a7a9 100644 --- a/src/data/amber_s/HIP_C.sgm +++ b/src/data/amber_s/HIP_C.sgm @@ -1,6 +1,7 @@ +# $HIP_C 4.600000 - 19 19 31 44 6 0 1 + 19 19 31 44 6 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.348100 0.000000 diff --git a/src/data/amber_s/HIP_N.sgm b/src/data/amber_s/HIP_N.sgm index 538ae56662..28a8794433 100644 --- a/src/data/amber_s/HIP_N.sgm +++ b/src/data/amber_s/HIP_N.sgm @@ -1,6 +1,7 @@ +# $HIP_N 4.600000 - 20 20 34 47 5 0 1 + 20 20 34 47 5 0 1 1 0.000000 1 N 0 0 0 1 1 N3 -0.263000 0.000000 diff --git a/src/data/amber_s/ILE.sgm b/src/data/amber_s/ILE.sgm index 0ddef0dc71..bc3284c45b 100644 --- a/src/data/amber_s/ILE.sgm +++ b/src/data/amber_s/ILE.sgm @@ -1,6 +1,7 @@ +# $ILE 4.600000 - 19 18 32 42 0 4 1 + 19 18 32 42 0 4 1 1 0.000000 1 N 1 1 0 1 1 N -0.415700 0.000000 diff --git a/src/data/amber_s/ILE_C.sgm b/src/data/amber_s/ILE_C.sgm index 4f98d6532b..9e1ce9537a 100644 --- a/src/data/amber_s/ILE_C.sgm +++ b/src/data/amber_s/ILE_C.sgm @@ -1,6 +1,7 @@ +# $ILE_C 4.600000 - 20 19 34 45 1 0 1 + 20 19 34 45 1 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.382100 0.000000 diff --git a/src/data/amber_s/ILE_N.sgm b/src/data/amber_s/ILE_N.sgm index feae8ee4e9..6fa72174a2 100644 --- a/src/data/amber_s/ILE_N.sgm +++ b/src/data/amber_s/ILE_N.sgm @@ -1,6 +1,7 @@ +# $ILE_N 4.600000 - 21 20 37 48 0 0 1 + 21 20 37 48 0 0 1 1 0.000000 1 N 0 0 0 1 1 N3 0.031100 0.000000 diff --git a/src/data/amber_s/IM.sgm b/src/data/amber_s/IM.sgm index 8df3ee1864..0a5ff2f49f 100644 --- a/src/data/amber_s/IM.sgm +++ b/src/data/amber_s/IM.sgm @@ -1,7 +1,7 @@ # This is an automatically generated segment file # 4.600000 - 1 0 0 0 0 0 1 + 1 0 0 0 0 0 1 1 0.000000 1IM 0 0 0 1 1 IM -1.000000 0.000000 diff --git a/src/data/amber_s/K.sgm b/src/data/amber_s/K.sgm index bfc892094f..2b25bfdeab 100644 --- a/src/data/amber_s/K.sgm +++ b/src/data/amber_s/K.sgm @@ -1,7 +1,7 @@ # This is an automatically generated segment file # 4.600000 - 1 0 0 0 0 0 1 + 1 0 0 0 0 0 1 1 0.000000 1 K 0 0 0 1 1 K 1.000000 0.000000 diff --git a/src/data/amber_s/LEU.sgm b/src/data/amber_s/LEU.sgm index 97f1610fcb..e1347aef0e 100644 --- a/src/data/amber_s/LEU.sgm +++ b/src/data/amber_s/LEU.sgm @@ -1,6 +1,7 @@ +# $LEU 4.600000 - 19 18 32 42 0 4 1 + 19 18 32 42 0 4 1 1 0.000000 1 N 1 1 0 1 1 N -0.415700 0.000000 diff --git a/src/data/amber_s/LEU_C.sgm b/src/data/amber_s/LEU_C.sgm index 4462b353ad..bc3c9e1bd6 100644 --- a/src/data/amber_s/LEU_C.sgm +++ b/src/data/amber_s/LEU_C.sgm @@ -1,6 +1,7 @@ +# $LEU_C 4.600000 - 20 19 34 45 1 0 1 + 20 19 34 45 1 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.382100 0.000000 diff --git a/src/data/amber_s/LEU_N.sgm b/src/data/amber_s/LEU_N.sgm index 81f515dd45..21eb3952e2 100644 --- a/src/data/amber_s/LEU_N.sgm +++ b/src/data/amber_s/LEU_N.sgm @@ -1,6 +1,7 @@ +# $LEU_N 4.600000 - 21 20 37 48 0 0 1 + 21 20 37 48 0 0 1 1 0.000000 1 N 0 0 0 1 1 N3 0.101000 0.000000 diff --git a/src/data/amber_s/LYS.sgm b/src/data/amber_s/LYS.sgm index daadf48ce2..3ffe7b8f5d 100644 --- a/src/data/amber_s/LYS.sgm +++ b/src/data/amber_s/LYS.sgm @@ -1,6 +1,7 @@ +# $LYS 4.600000 - 22 21 38 51 0 0 1 + 22 21 38 51 0 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.347900 0.000000 diff --git a/src/data/amber_s/LYS_C.sgm b/src/data/amber_s/LYS_C.sgm index 683726ba8d..799312940e 100644 --- a/src/data/amber_s/LYS_C.sgm +++ b/src/data/amber_s/LYS_C.sgm @@ -1,6 +1,7 @@ +# $LYS_C 4.600000 - 23 22 40 54 1 0 1 + 23 22 40 54 1 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.348100 0.000000 diff --git a/src/data/amber_s/LYS_N.sgm b/src/data/amber_s/LYS_N.sgm index ee9919902e..4b2ba4266b 100644 --- a/src/data/amber_s/LYS_N.sgm +++ b/src/data/amber_s/LYS_N.sgm @@ -1,6 +1,7 @@ +# $LYS_N 4.600000 - 24 23 43 57 0 0 1 + 24 23 43 57 0 0 1 1 0.000000 1 N 0 0 0 1 1 N3 -0.263000 0.000000 diff --git a/src/data/amber_s/MET.sgm b/src/data/amber_s/MET.sgm index 5afae2bb6e..fea25c0db4 100644 --- a/src/data/amber_s/MET.sgm +++ b/src/data/amber_s/MET.sgm @@ -1,6 +1,7 @@ +# $MET 4.600000 - 17 16 27 30 0 4 1 + 17 16 27 30 0 4 1 1 0.000000 1 N 1 1 0 1 1 N -0.415700 0.000000 diff --git a/src/data/amber_s/MET_C.sgm b/src/data/amber_s/MET_C.sgm index cae3511ddb..e57409a60a 100644 --- a/src/data/amber_s/MET_C.sgm +++ b/src/data/amber_s/MET_C.sgm @@ -1,6 +1,7 @@ +# $MET_C 4.600000 - 18 17 29 33 1 0 1 + 18 17 29 33 1 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.382100 0.000000 diff --git a/src/data/amber_s/MET_N.sgm b/src/data/amber_s/MET_N.sgm index 8fc424ce21..066b78fe6c 100644 --- a/src/data/amber_s/MET_N.sgm +++ b/src/data/amber_s/MET_N.sgm @@ -1,6 +1,7 @@ +# $MET_N 4.600000 - 19 18 32 36 0 0 1 + 19 18 32 36 0 0 1 1 0.000000 1 N 0 0 0 1 1 N3 0.159200 0.000000 diff --git a/src/data/amber_s/NME_C.sgm b/src/data/amber_s/NME_C.sgm index 5f9d9c8e31..8364253a2f 100644 --- a/src/data/amber_s/NME_C.sgm +++ b/src/data/amber_s/NME_C.sgm @@ -1,6 +1,7 @@ +# $NME_C 4.600000 - 6 5 7 3 0 0 1 + 6 5 7 3 0 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.415700 0.000000 diff --git a/src/data/amber_s/Na.sgm b/src/data/amber_s/Na.sgm index d71045f3df..a6249ff017 100644 --- a/src/data/amber_s/Na.sgm +++ b/src/data/amber_s/Na.sgm @@ -1,7 +1,7 @@ # This is an automatically generated segment file # 4.600000 - 1 0 0 0 0 0 1 + 1 0 0 0 0 0 1 1 0.000000 1Na 0 0 0 1 1 Na 1.000000 0.000000 diff --git a/src/data/amber_s/PHE.sgm b/src/data/amber_s/PHE.sgm index 7c24e7d8f8..e16237bab8 100644 --- a/src/data/amber_s/PHE.sgm +++ b/src/data/amber_s/PHE.sgm @@ -1,6 +1,7 @@ +# $PHE 4.600000 - 20 20 32 45 6 7 1 + 20 20 32 45 6 7 1 1 0.000000 1 N 1 1 0 1 1 N -0.415700 0.000000 diff --git a/src/data/amber_s/PHE_C.sgm b/src/data/amber_s/PHE_C.sgm index 353ce45a48..8ab29e61ff 100644 --- a/src/data/amber_s/PHE_C.sgm +++ b/src/data/amber_s/PHE_C.sgm @@ -1,6 +1,7 @@ +# $PHE_C 4.600000 - 21 21 34 48 7 0 1 + 21 21 34 48 7 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.382100 0.000000 diff --git a/src/data/amber_s/PHE_N.sgm b/src/data/amber_s/PHE_N.sgm index 62ffa97ac2..bef00b3967 100644 --- a/src/data/amber_s/PHE_N.sgm +++ b/src/data/amber_s/PHE_N.sgm @@ -1,6 +1,7 @@ +# $PHE_N 4.600000 - 22 22 37 51 6 0 1 + 22 22 37 51 6 0 1 1 0.000000 1 N 0 0 0 1 1 N3 0.173700 0.000000 diff --git a/src/data/amber_s/PRO.sgm b/src/data/amber_s/PRO.sgm index 1754952ca8..96fdc9aaf8 100644 --- a/src/data/amber_s/PRO.sgm +++ b/src/data/amber_s/PRO.sgm @@ -1,6 +1,7 @@ +# $PRO 4.600000 - 14 14 26 36 1 0 1 + 14 14 26 36 1 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.254800 0.000000 diff --git a/src/data/amber_s/PRO_C.sgm b/src/data/amber_s/PRO_C.sgm index 2542e42f70..66cbc5a347 100644 --- a/src/data/amber_s/PRO_C.sgm +++ b/src/data/amber_s/PRO_C.sgm @@ -1,6 +1,7 @@ +# $PRO_C 4.600000 - 15 15 28 39 2 0 1 + 15 15 28 39 2 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.280200 0.000000 diff --git a/src/data/amber_s/PRO_N.sgm b/src/data/amber_s/PRO_N.sgm index 86fe31916c..5d33ee6aa5 100644 --- a/src/data/amber_s/PRO_N.sgm +++ b/src/data/amber_s/PRO_N.sgm @@ -1,6 +1,7 @@ +# $PRO_N 4.600000 - 16 16 31 48 0 0 1 + 16 16 31 48 0 0 1 1 0.000000 1 N 0 0 0 1 1 N3 -0.202000 0.000000 diff --git a/src/data/amber_s/SER.sgm b/src/data/amber_s/SER.sgm index 7bd5c43157..13aebb297d 100644 --- a/src/data/amber_s/SER.sgm +++ b/src/data/amber_s/SER.sgm @@ -1,6 +1,7 @@ +# $SER 4.600000 - 11 10 15 18 0 1 1 + 11 10 15 18 0 1 1 1 0.000000 1 N 1 1 0 1 1 N -0.415700 0.000000 diff --git a/src/data/amber_s/SER_C.sgm b/src/data/amber_s/SER_C.sgm index 757620dd97..f34b00f137 100644 --- a/src/data/amber_s/SER_C.sgm +++ b/src/data/amber_s/SER_C.sgm @@ -1,6 +1,7 @@ +# $SER_C 4.600000 - 12 11 17 21 1 0 1 + 12 11 17 21 1 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.382100 0.000000 diff --git a/src/data/amber_s/SER_N.sgm b/src/data/amber_s/SER_N.sgm index e23dbce2b5..57959c7e45 100644 --- a/src/data/amber_s/SER_N.sgm +++ b/src/data/amber_s/SER_N.sgm @@ -1,6 +1,7 @@ +# $SER_N 4.600000 - 13 12 20 24 0 0 1 + 13 12 20 24 0 0 1 1 0.000000 1 N 0 0 0 1 1 N3 0.184900 0.000000 diff --git a/src/data/amber_s/SPC_M.sgm b/src/data/amber_s/SPC_M.sgm index 99b803b61a..0f799affb0 100644 --- a/src/data/amber_s/SPC_M.sgm +++ b/src/data/amber_s/SPC_M.sgm @@ -1,6 +1,7 @@ +# $SPC_M 4.600000 - 3 3 0 0 0 0 1 + 3 3 0 0 0 0 1 1 0.000000 1 OW 0 0 0 1 1 OW -0.820000 0.000000 diff --git a/src/data/amber_s/THR.sgm b/src/data/amber_s/THR.sgm index 303a309531..12838f462f 100644 --- a/src/data/amber_s/THR.sgm +++ b/src/data/amber_s/THR.sgm @@ -1,6 +1,7 @@ +# $THR 4.600000 - 14 13 21 27 0 2 1 + 14 13 21 27 0 2 1 1 0.000000 1 N 1 1 0 1 1 N -0.415700 0.000000 diff --git a/src/data/amber_s/THR_C.sgm b/src/data/amber_s/THR_C.sgm index c9a92d01f5..0d98ddb6cd 100644 --- a/src/data/amber_s/THR_C.sgm +++ b/src/data/amber_s/THR_C.sgm @@ -1,6 +1,7 @@ +# $THR_C 4.600000 - 15 14 23 30 1 0 1 + 15 14 23 30 1 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.382100 0.000000 diff --git a/src/data/amber_s/THR_N.sgm b/src/data/amber_s/THR_N.sgm index da61da0012..492deb99a5 100644 --- a/src/data/amber_s/THR_N.sgm +++ b/src/data/amber_s/THR_N.sgm @@ -1,6 +1,7 @@ +# $THR_N 4.600000 - 16 15 26 33 0 0 1 + 16 15 26 33 0 0 1 1 0.000000 1 N 0 0 0 1 1 N3 -0.263000 0.000000 diff --git a/src/data/amber_s/TRP.sgm b/src/data/amber_s/TRP.sgm index c0c9618947..e339d87e19 100644 --- a/src/data/amber_s/TRP.sgm +++ b/src/data/amber_s/TRP.sgm @@ -1,6 +1,7 @@ +# $TRP 4.600000 - 24 25 41 61 7 0 1 + 24 25 41 61 7 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.415700 0.000000 diff --git a/src/data/amber_s/TRP_C.sgm b/src/data/amber_s/TRP_C.sgm index 15a9da7be0..d3b8cc7432 100644 --- a/src/data/amber_s/TRP_C.sgm +++ b/src/data/amber_s/TRP_C.sgm @@ -1,6 +1,7 @@ +# $TRP_C 4.600000 - 25 26 43 64 8 0 1 + 25 26 43 64 8 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.382100 0.000000 diff --git a/src/data/amber_s/TRP_N.sgm b/src/data/amber_s/TRP_N.sgm index 8f47a0d3ff..362135be4e 100644 --- a/src/data/amber_s/TRP_N.sgm +++ b/src/data/amber_s/TRP_N.sgm @@ -1,6 +1,7 @@ +# $TRP_N 4.600000 - 26 27 46 67 7 0 1 + 26 27 46 67 7 0 1 1 0.000000 1 N 0 0 0 1 1 N3 0.191300 0.000000 diff --git a/src/data/amber_s/TYR.sgm b/src/data/amber_s/TYR.sgm index 1e99cc0296..6501007e44 100644 --- a/src/data/amber_s/TYR.sgm +++ b/src/data/amber_s/TYR.sgm @@ -1,6 +1,7 @@ +# $TYR 4.600000 - 21 21 33 47 6 8 1 + 21 21 33 47 6 8 1 1 0.000000 1 N 1 1 0 1 1 N -0.415700 0.000000 diff --git a/src/data/amber_s/TYR_C.sgm b/src/data/amber_s/TYR_C.sgm index 337ba82884..abbfe7c93d 100644 --- a/src/data/amber_s/TYR_C.sgm +++ b/src/data/amber_s/TYR_C.sgm @@ -1,6 +1,7 @@ +# $TYR_C 4.600000 - 22 22 35 50 7 0 1 + 22 22 35 50 7 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.382100 0.000000 diff --git a/src/data/amber_s/TYR_N.sgm b/src/data/amber_s/TYR_N.sgm index c7ba0e668a..bf49da2514 100644 --- a/src/data/amber_s/TYR_N.sgm +++ b/src/data/amber_s/TYR_N.sgm @@ -1,6 +1,7 @@ +# $TYR_N 4.600000 - 23 23 38 53 6 0 1 + 23 23 38 53 6 0 1 1 0.000000 1 N 0 0 0 1 1 N3 0.194000 0.000000 diff --git a/src/data/amber_s/VAL.sgm b/src/data/amber_s/VAL.sgm index a5ff611086..cea5051056 100644 --- a/src/data/amber_s/VAL.sgm +++ b/src/data/amber_s/VAL.sgm @@ -1,6 +1,7 @@ +# $VAL 4.600000 - 16 15 26 33 0 3 1 + 16 15 26 33 0 3 1 1 0.000000 1 N 1 1 0 1 1 N -0.415700 0.000000 diff --git a/src/data/amber_s/VAL_C.sgm b/src/data/amber_s/VAL_C.sgm index d8246d1bb7..c4197b299d 100644 --- a/src/data/amber_s/VAL_C.sgm +++ b/src/data/amber_s/VAL_C.sgm @@ -1,6 +1,7 @@ +# $VAL_C 4.600000 - 17 16 28 36 1 0 1 + 17 16 28 36 1 0 1 1 0.000000 1 N 1 1 0 1 1 N -0.382100 0.000000 diff --git a/src/data/amber_s/VAL_N.sgm b/src/data/amber_s/VAL_N.sgm index 668a0610bc..2a0125b696 100644 --- a/src/data/amber_s/VAL_N.sgm +++ b/src/data/amber_s/VAL_N.sgm @@ -1,6 +1,7 @@ +# $VAL_N 4.600000 - 18 17 31 39 0 0 1 + 18 17 31 39 0 0 1 1 0.000000 1 N 0 0 0 1 1 N3 0.057700 0.000000 diff --git a/src/data/amber_x/clfm.sgm b/src/data/amber_x/clfm.sgm index 44f54f6fef..ba0717b239 100644 --- a/src/data/amber_x/clfm.sgm +++ b/src/data/amber_x/clfm.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 5 4 6 0 0 0 1 + 5 4 6 0 0 0 1 1 0.000000 1 C1 0 0 0 1 1 CT -0.384700 0.000000 diff --git a/src/data/amber_x/meoh.sgm b/src/data/amber_x/meoh.sgm index 5badd387c7..76329538bb 100644 --- a/src/data/amber_x/meoh.sgm +++ b/src/data/amber_x/meoh.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 6 5 7 3 0 0 1 + 6 5 7 3 0 0 1 1 0.000000 1 C1 0 0 0 1 1 CT 0.161604 0.000000 diff --git a/src/data/amber_x/spce.sgm b/src/data/amber_x/spce.sgm index 2e08d1cc1a..ae37e49a03 100644 --- a/src/data/amber_x/spce.sgm +++ b/src/data/amber_x/spce.sgm @@ -1,6 +1,7 @@ +# $spce 4.600000 - 3 3 0 0 0 0 1 + 3 3 0 0 0 0 1 1 5.220000 1 OW 1 1 0 1 1 OWS -0.847600 0.000000 diff --git a/src/data/amber_x/thfs.sgm b/src/data/amber_x/thfs.sgm index 05e0e66f1d..6ecf71e14a 100644 --- a/src/data/amber_x/thfs.sgm +++ b/src/data/amber_x/thfs.sgm @@ -1,7 +1,7 @@ -# This is an automatically generated segment file +# This is an automatically generated segment file # 4.600000 - 13 13 25 33 0 0 1 + 13 13 25 33 0 0 1 1 0.000000 1 C1 0 0 0 1 1 CT 0.347397 0.000000 diff --git a/src/data/charmm_x/spce.sgm b/src/data/charmm_x/spce.sgm index 2e08d1cc1a..ae37e49a03 100644 --- a/src/data/charmm_x/spce.sgm +++ b/src/data/charmm_x/spce.sgm @@ -1,6 +1,7 @@ +# $spce 4.600000 - 3 3 0 0 0 0 1 + 3 3 0 0 0 0 1 1 5.220000 1 OW 1 1 0 1 1 OWS -0.847600 0.000000 diff --git a/src/data/charmm_x/spce_M.sgm b/src/data/charmm_x/spce_M.sgm index 2e08d1cc1a..ae37e49a03 100644 --- a/src/data/charmm_x/spce_M.sgm +++ b/src/data/charmm_x/spce_M.sgm @@ -1,6 +1,7 @@ +# $spce 4.600000 - 3 3 0 0 0 0 1 + 3 3 0 0 0 0 1 1 5.220000 1 OW 1 1 0 1 1 OWS -0.847600 0.000000