NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
11021 |
1qrj   |
4311 | cing | 1-original | 9 | DYANA/DIANA | distance | NOE | simple |
#------------ Main Chain ----------------------------
65 SER HA 65 SER HN 5.0 #
65 SER HA 66 LEU HN 5.0 #
#65 SER HN 66 LEU HN 2.9 # not present
65 SER HN 67 VAL HN 5.0 #
#65 SER HN 68 ALA HN 5.0 # not present
65 SER HA 68 ALA HN 5.0 #
65 SER HA 68 ALA QB 3.3 #
65 SER HA 69 SER HN 5.0 #
#------------ Side Chain ----------------------------
#------------ Main Chain ----------------------------
66 LEU HA 66 LEU HN 3.3 #
66 LEU HA 66 LEU QD1 3.3 #<
66 LEU HA 66 LEU QD2 5.0 #>
66 LEU HA 67 VAL HN 5.0 #
66 LEU HN 67 VAL HN 3.3 #
#66 LEU HN 68 ALA HN 5.0 #crouded
66 LEU HN 69 SER HN 5.0 #
66 LEU HA 69 SER HN 5.0 #
66 LEU HA 69 SER QB 3.8 #
66 LEU HA 70 LEU HN 5.0 #
#---------Side Chain(REss=>qd1=1.01/23.9;qd2=0.99/25.1)exposed--------
#66 LEU HG 70 LEU HA 5.0 #over
66 LEU HG 70 LEU HG 5.0 #
66 LEU HG 70 LEU QD1 5.0 #over,3.3?
#66 LEU HA 70 LEU QD2 5.0 #over,sd
66 LEU HG 70 LEU QD2 5.0 #over,3.3?
#66 QD2 overlaps with 70 QD1
66 LEU QD1 70 LEU HA 5.0 #over
66 LEU QD1 70 LEU HB2 5.0 #over
66 LEU QD1 70 LEU QD1 5.0 #over
66 LEU QD1 70 LEU QD2 5.0 #over
#------------ Main Chain ----------------------------
67 VAL HA 67 VAL HN 5.0 #
67 VAL QG2 67 VAL HN 3.3 #<
#67 VAL QG1 67 VAL HN 5.0 #>
67 VAL HA 68 ALA HN 5.0 #
67 VAL HN 68 ALA HN 2.9 #
67 VAL HN 69 SER HN 5.0 #
67 VAL HN 70 LEU HN 5.0 #
67 VAL HA 70 LEU HN 5.0 #
67 VAL HA 70 LEU HB2 5.0 # W, HB3 NOT PRESENT
67 VAL HA 71 HIS+ HN 5.0 #
#------------ Side Chain (ss=>QG1:1.03/22.2,QG2:1.12/24.1)-----
#67 VAL QG2 68 ALA HN 5.00 1.00E+00 #>
67 VAL QG1 68 ALA HN 3.80 1.00E+00 #<
67 VAL QG1 68 ALA HA 5.50 1.00E+00 #sd
#67 VAL QG2 68 ALA HA 5.50 1.00E+00 #sd
67 VAL QG1 68 ALA QB 5.50 1.00E+00 #sd
#67 VAL QG2 68 ALA QB 5.50 1.00E+00 #sd
67 VAL HA 70 LEU QD1 3.30 #
67 VAL HA 70 LEU QD2 5.50 #sdviaqd1
#------------ Main Chain ----------------------------
68 ALA HA 68 ALA HN 3.3 #
68 ALA HA 69 SER HN 5.0 #
68 ALA HN 69 SER HN 2.9 #
68 ALA HN 70 LEU HN 5.0 #
68 ALA HN 71 HIS+ HN 5.0 #
68 ALA HA 71 HIS+ HN 5.0 #
#68 ALA HA 71 HIS+ HB 3.3 # not present
#68 ALA HA 72 HIS+ HN 5.0 # not present
#------------ Side Chain ----------------------------
#------------ Main Chain ----------------------------
69 SER HA 69 SER HN 3.3 #
69 SER HA 70 LEU HN 5.0 #
69 SER HN 70 LEU HN 2.9 #
69 SER HN 71 HIS+ HN 5.0 #
69 SER HN 72 HIS+ HN 5.0 #
69 SER HA 72 HIS+ HN 5.0 #
69 SER HA 72 HIS+ HB2 3.8 #sd
69 SER HA 72 HIS+ HB3 3.8 #sd
69 SER HA 73 GLN HN 5.0 #
#------------ Side Chain ----------------------------
69 SER HA 72 HIS+ HD2 5.00 1.00E+00 # #@
69 SER QB 72 HIS+ HB2 5.50 1.00E+00 #sdvisha
69 SER QB 72 HIS+ HB3 5.50 1.00E+00 #sdvisha
#69 SER QB 72 HIS+ HD2 5.50 1.00E+00 #sdvisha
#------------ Main Chain ----------------------------
70 LEU HA 70 LEU HN 3.3 #
70 LEU HA 70 LEU QD1 5.0 #>
70 LEU HA 70 LEU QD2 3.3 #<
70 LEU HA 71 HIS+ HN 5.0 #
70 LEU HN 71 HIS+ HN 2.9 #
70 LEU HN 72 HIS+ HN 5.0 #
70 LEU HN 73 GLN HN 5.5 # sk:7/9
70 LEU HA 73 GLN HN 5.0 #
70 LEU HA 73 GLN QB 3.3 #
70 LEU HA 74 GLN HN 5.0 #
#-------Side Chain (AIss=>qd1=0.93/25.5;qd2=0.94/22.5)------
70 LEU HA 74 GLN HE21 5.50 #
70 LEU HA 74 GLN HE22 5.50 #ov
70 LEU QD2 74 GLN HE21 5.00 #
70 LEU QD2 74 GLN HE22 5.00 #ov
#------------ Main Chain ----------------------------
71 HIS+ HA 71 HIS+ HN 3.3 #
71 HIS+ HA 72 HIS+ HN 5.0 #
71 HIS+ HN 72 HIS+ HN 2.9 #
71 HIS+ HN 73 GLN HN 5.0 #
#71 HIS+ HN 74 GLN HN 5.0 # not present
71 HIS+ HA 74 GLN HN 5.0 #
71 HIS+ HA 74 GLN QB 5.0 # sk:7/9
71 HIS+ HA 75 LEU HN 5.0 #
#------------ Side Chain ----------------------------
71 HIS+ HE1 75 LEU HG 2.90 1.00E+00 #sd
71 HIS+ HE1 75 LEU QD2 5.50 1.00E+00 # # Jul-4
71 HIS+ HE1 75 LEU QD1 5.50 1.00E+00 # # Jul-4
#------------ Main Chain ----------------------------
72 HIS+ HA 72 HIS+ HN 5.0 # 3.3-5.0
72 HIS+ HA 73 GLN HN 5.0 #
72 HIS+ HN 73 GLN HN 2.9 #
72 HIS+ HN 74 GLN HN 5.0 #
72 HIS+ HN 75 LEU HN 5.5 # sk:7/9
72 HIS+ HA 75 LEU HN 5.0 #
#72 HIS+ HA 75 LEU HB 3.3 # not present
72 HIS+ HA 76 ASP- HN 5.5 # sk:7/9
#------------ Side Chain ----------------------------
#------------ Main Chain ----------------------------
73 GLN HA 73 GLN HN 5.0 #
73 GLN HA 74 GLN HN 5.0 # 3.3-5.0
73 GLN HN 74 GLN HN 2.9 #
73 GLN HN 75 LEU HN 5.0 #
73 GLN HN 76 ASP- HN 5.0 #
73 GLN HA 76 ASP- HN 5.0 #
73 GLN HA 76 ASP- QB 3.3 #
73 GLN HA 77 SER HN 5.0 #
#------------ Side Chain ----------------------------
#------------ Main Chain ----------------------------
74 GLN HA 74 GLN HN 3.3 #
74 GLN HA 75 LEU HN 5.0 #
74 GLN HN 75 LEU HN 2.9 #
74 GLN HN 76 ASP- HN 5.0 #
74 GLN HN 77 SER HN 5.0 #
74 GLN HA 77 SER HN 5.0 #
74 GLN HA 77 SER QB 3.3 #
74 GLN HA 78 LEU HN 5.0 #
#------------ Side Chain ----------------------------
#74 GLN HE21 75 LEU QD2 5.50 #sdvia120
#74 GLN HE22 75 LEU QD2 5.50 #sdvia120
#NH274 may H-bond with sch H71!
#------------ Main Chain ----------------------------
75 LEU HA 75 LEU HN 5.5 #
75 LEU HG 75 LEU HN 5.0 #
75 LEU QD2 75 LEU HN 5.5 #=
75 LEU QD1 75 LEU HN 5.5 #=
75 LEU HA 76 ASP- HN 5.5 # >5.5
75 LEU HN 76 ASP- HN 2.9
75 LEU QD1 76 ASP- HN 5.5 #<<
75 LEU HN 77 SER HN 5.0
75 LEU HN 78 LEU HN 5.0
75 LEU HA 78 LEU HN 5.0
#75 LEU HA 78 LEU HB 3.3 # L78 Bs UNASSIGNED
75 LEU HA 79 ILE HN 5.0
#------ Side Chain (REss=>qd1=0.71/23.5;qd2=0.82/26.1)-----
75 LEU QD2 79 ILE QD1 5.00 1.00E+00#sd
#75 LEU QD2 80 SER HN 5.50 1.00E+00#sd
#75 LEU QD2 79 ILE QG2 5.50 1.00E+00 #sd
75 LEU QD1 79 ILE QD1 3.30 1.00E+00 #
#75 LEU QD1 79 ILE QG2 5.50 1.00E+00 #sdviaqd1
75 LEU HG 79 ILE QD1 5.50 1.00E+00 #sd
#------------ Main Chain ----------------------------
76 ASP- HA 76 ASP- HN 3.3 #
76 ASP- HA 77 SER HN 5.0 #
76 ASP- HN 77 SER HN 2.9 #
76 ASP- HN 78 LEU HN 5.0 #
76 ASP- HN 79 ILE HN 5.5 #sd
76 ASP- HA 79 ILE HN 5.0 #
76 ASP- HA 79 ILE HB 5.0 #3.3to5.0
76 ASP- HA 80 SER HN 5.5 # vw
#------------ Side Chain ----------------------------
76 ASP- HA 79 ILE QG2 5.00 1.00E+00 #
76 ASP- HA 79 ILE QD1 5.00 1.00E+00 #
#------------ Main Chain ----------------------------
77 SER HA 77 SER HN 3.3 #
#77 SER HA 78 LEU HN 5.5 #
77 SER HN 78 LEU HN 2.9 #
77 SER HN 79 ILE HN 5.0 #
77 SER HN 80 SER HN 5.0 #
77 SER HA 80 SER HN 5.0 #
77 SER HA 80 SER QB 3.3 #
77 SER HA 81 GLU- HN 5.0 #
#------------ Side Chain ----------------------------
#------------ Main Chain ----------------------------
78 LEU HA 78 LEU HN 3.3 #>3.3
#78 LEU HA 79 ILE HN 5.5 #sd
78 LEU HN 79 ILE HN 2.9 #
78 LEU HN 80 SER HN 5.0 #
78 LEU HN 81 GLU- HN 5.0 #
78 LEU HA 81 GLU- HN 5.0 #
78 LEU HA 81 GLU- QB 3.3 #
78 LEU HA 82 ALA HN 5.0 #
#-- Side Chain AIss=>qd1=0.82/26.0;qd2=0.88/22.5)----------------------------
#------------ Main Chain ----------------------------
79 ILE HA 79 ILE HN 3.3 #
#79 ILE HA 80 SER HN 5.0 #
79 ILE HN 80 SER HN 2.9 #
79 ILE HN 81 GLU- HN 5.0 #
79 ILE HN 82 ALA HN 5.0 #
79 ILE HA 82 ALA HN 5.0 #
79 ILE HA 82 ALA QB 3.3 #
79 ILE HA 83 GLU- HN 5.0 #
#------------ Side Chain ----------------------------
#79 ILE QG2 83 GLU- HA 5.50 1.00E+00 # #sd
#79 ILE QG2 83 GLU- HB2 5.50 1.00E+00 # #sd
#79 ILE QG2 83 GLU- HB3 5.50 1.00E+00 # #sd
79 ILE QG2 83 GLU- HG2 5.00 1.00E+00 # # Jul-4
79 ILE QG2 83 GLU- HG3 5.50 1.00E+00 # # Jul-4
#------------ Main Chain ----------------------------
#80 SER HA 80 SER HN 3.3# ? # overlapped with 77 ha
80 SER HA 81 GLU- HN 5.0 # >3.3 overlapped with 77 ha
80 SER HN 81 GLU- HN 2.9 #
80 SER HN 82 ALA HN 5.0 #
80 SER HN 83 GLU- HN 5.0 #
80 SER HA 83 GLU- HN 5.0 #
80 SER HA 83 GLU- HB2 5.0 #sd&ov
80 SER HA 83 GLU- HB3 5.0 #sd&ov
80 SER HA 84 THR HN 5.0 #
#------------ Side Chain ----------------------------
#------------ Main Chain ----------------------------
81 GLU- HA 81 GLU- HN 3.3 #
81 GLU- HA 82 ALA HN 5.0 # <5.0
81 GLU- HN 82 ALA HN 2.9 #
81 GLU- HN 83 GLU- HN 5.0 #
81 GLU- HN 84 THR HN 5.0 #
81 GLU- HA 84 THR HN 5.0 #
81 GLU- HA 84 THR HB 3.3 #
81 GLU- HA 85 ARG+ HN 5.5 #
#------------ Side Chain ----------------------------
81 GLU- HG2 84 THR HB 5.00 #
81 GLU- HG3 84 THR HB 5.00 #
81 GLU- HG2 84 THR QG2 5.00 #
81 GLU- HG3 84 THR QG2 5.00 #
#------------ Main Chain ----------------------------
82 ALA HA 82 ALA HN 3.3 #
82 ALA HA 83 GLU- HN 5.0 # <5.0
82 ALA HN 83 GLU- HN 2.9 #
82 ALA HN 84 THR HN 5.0 #
82 ALA HN 85 ARG+ HN 5.0 #
82 ALA HA 85 ARG+ HN 5.0 #
82 ALA HA 85 ARG+ QB 3.3 #
82 ALA HA 86 GLY HN 5.0 # added new
#------------ Side Chain ----------------------------
#------------ Main Chain ----------------------------
83 GLU- HA 83 GLU- HN 3.3 #
83 GLU- HN 86 GLY HN 5.50 ##
83 GLU- HA 84 THR HN 5.0 #3.3maybe
83 GLU- HN 84 THR HN 2.9 #
83 GLU- HN 85 ARG+ HN 5.5 #
83 GLU- HA 85 ARG+ HN 5.0 #
83 GLU- HA 86 GLY HN 5.0 #
#------------ Side Chain ----------------------------
#------------ Main Chain ----------------------------
84 THR HA 84 THR HN 2.7 #
84 THR HA 85 ARG+ HN 3.8 #sd,3.3really
84 THR HN 85 ARG+ HN 3.3 #4dseesstrong
84 THR HN 86 GLY HN 3.80 ##sd
84 THR HA 86 GLY HN 3.80 ##3d
#------------ Side Chain ----------------------------
#------------ Main Chain ----------------------------
85 ARG+ HA 85 ARG+ HN 2.7 #
85 ARG+ HN 85 ARG+ QD 5.0 #3d
85 ARG+ HN 86 GLY HA2 5.00 ##3d
85 ARG+ HN 86 GLY HN 2.90 ##from 3.3
85 ARG+ HN 87 ILE HN 5.50 ##
85 ARG+ HA 86 GLY HN 3.3 #sd,from 3.8
85 ARG+ QD 86 GLY HN 5.0 #3d
################################################
#~~~~~~~~~~~~~LOOP-IV (86-106)~~~~~~~~~~~
# Residues I87-T88-G89-Y90 form b-turn type I' or II
# probably small hairpin with TWO H-bondsCO87-HN90/HN87-CO90
# 3_10 helix by residues ~97-104 (define better!)
#
#
################################################
#86 maybe phi>0
86 GLY HA1 86 GLY HN 2.7 #
86 GLY HA2 86 GLY HN 2.7 #
86 GLY HN 87 ILE HN 5.0 #3.3?sd
86 GLY HA1 87 ILE HN 3.8 #2.7?sd,
86 GLY HA2 87 ILE HN 3.8 #2.7?sd,
87 ILE HA 87 ILE HN 3.3 #
87 ILE HA 88 THR HN 2.7 #
87 ILE HN 88 THR HN 5.0 #4d
87 ILE HN 90 TYR HN 5.50 ##
87 ILE HN 90 TYR HD1 5.50 #3d
87 ILE HN 90 TYR HB2 5.00 #3d<
87 ILE HN 90 TYR HB3 5.50 #3d>
87 ILE QG2 90 TYR HN 3.80#<4d
87 ILE QD1 90 TYR HN 5.50#<4d
88 THR HA 88 THR HN 3.3 #
88 THR HA 89 GLY HN 3.8 #sdviaqg2
88 THR HN 89 GLY HN 5.5 #
88 THR HN 90 TYR HN 5.50 ##
88 THR HA 90 TYR HN 5.00 ##
89 GLY HA1 89 GLY HN 3.3 # >3.3
89 GLY HA2 89 GLY HN 3.3 # >3.3
89 GLY HA1 90 TYR HN 3.8 #3d,
89 GLY HA2 90 TYR HN 3.8 #3d,
89 GLY HN 90 TYR HN 3.30 ##maybe2.9,from 3.8
90 TYR HD1 91 ASN HN 3.3 #
90 TYR HE1 91 ASN HN 5.5 #
90 TYR HA 90 TYR HN 3.3 #maybe2.9
90 TYR HN 90 TYR HD1 3.3 #
90 TYR HA 91 ASN HN 3.3 #
90 TYR HN 91 ASN HN 5.50 #maybe3.8
90 TYR HD1 92 PRO HA 5.50 1.00E+00 # # Jul-4
90 TYR HD1 92 PRO HB2 5.50 1.00E+00 #
90 TYR HD1 92 PRO QG 5.50 1.00E+00 # # Jul-4
90 TYR HE1 92 PRO HA 3.30 1.00E+00 #
90 TYR HE1 92 PRO HB2 3.30 1.00E+00 # # Jul-4
90 TYR HE1 92 PRO HB3 5.00 1.00E+00 # # Jul-4
90 TYR HE1 92 PRO QG 3.80 1.00E+00 # # Jul-4
90 TYR HD1 97 LEU QD2 5.50 1.00E+00 # # Jul-4
90 TYR HE1 97 LEU QD2 5.50 1.00E+00 # # Jul-4
90 TYR HD1 97 LEU QD1 3.30 1.00E+00 # # Jul-4
90 TYR HE1 97 LEU QD1 3.30 1.00E+00 # # Jul-4
90 TYR HE1 97 LEU HN 5.0 1.00E+00 # # 3d
90 TYR HD1 97 LEU HA 5.50 1.00E+00 # #
90 TYR HE1 97 LEU HA 5.00 1.00E+00 # #
90 TYR HD1 100 GLN HE22 5.00 1.00E+00 # #3d
90 TYR HD1 100 GLN HE21 5.50 1.00E+00 # #3d
90 TYR HE1 100 GLN HE22 3.0 1.00E+00 # #3d
90 TYR HE1 100 GLN HE21 3.3 1.00E+00 # #3d
#$$$$$$$$---PRO92 is TRANS---$$$$$$$#
91 ASN HA 91 ASN HN 5.5 #
# 91 ASN HN 91 ASN HD21 5.5 #3d,sd
# 91 ASN HN 91 ASN HD22 5.5 #3d,sd
91 ASN HA 91 ASN HD21 5.0 #3d
91 ASN HA 91 ASN HD22 5.5 #3d,sd
91 ASN HB2 91 ASN HD21 3.8 #3d,sd
91 ASN HB3 91 ASN HD21 3.8 #3d,sd
91 ASN HB2 91 ASN HD22 5.0 #3d,sd
91 ASN HB3 91 ASN HD22 5.0 #3d,sd
91 ASN HA 92 PRO HD2 3.30 1.00E+00 # # Jul-4
91 ASN HA 92 PRO HD3 3.30 1.00E+00 # # Jul-4
91 ASN HA 92 PRO QB 5.50 1.00E+00 # # Jul-4
91 ASN HA 92 PRO QG 5.00 1.00E+00 # # Jul-43.3to5.0
91 ASN HA 93 LEU HN 3.80 #3d
91 ASN HB2 93 LEU HN 5.00 #<
91 ASN HB3 93 LEU HN 5.50 #>
91 ASN HD22 93 LEU HN 5.00 #
91 ASN HN 94 ALA QB 5.00 ##
91 ASN HA 94 ALA QB 5.50 ##
91 ASN HB2 94 ALA HN 5.00 #<
91 ASN HB3 94 ALA HN 5.50 #>
91 ASN HB2 94 ALA QB 3.30 ##
91 ASN HB3 94 ALA QB 5.00 ##
91 ASN HD22 94 ALA HN 5.50 #
91 ASN HN 100 GLN HE22 5.00 1.00E+00 # #3d
# 91 ASN HN 100 GLN HE21 5.50 1.00E+00 # #3d ,vvw
# 91 ASN HN 93 LEU QD1 5.0 #3d,sd
91 ASN HD21 93 LEU QD1 5.0 #3d
91 ASN HD22 93 LEU QD1 5.0 #3d
# 91 ASN HN 109 LEU QD2 5.5 #3d,sd
92 PRO HA 93 LEU HN 5.0 #3d,sd
92 PRO HD2 93 LEU HN 3.8 #3d
92 PRO HD3 93 LEU HN 3.8 #3d
92 PRO HA 94 ALA HN 3.80 ##
92 PRO HA 100 GLN HE22 5.5#3D
92 PRO HA 100 GLN HE21 5.5#3D
#-----L93(AIss=>qd1=0.99/25;qd2=0.92/22.7)nonoesdetected---
93 LEU HA 93 LEU HN 3.3 #
93 LEU HA 94 ALA HN 3.8 #
93 LEU HN 94 ALA HN 2.70 ##
93 LEU HA 95 GLY HN 5.00 ##3d,from4dis5.0
93 LEU HN 95 GLY HN 5.00 ##3d
93 LEU QD1 94 ALA HN 5.00 1.00E+00 # # Jul-4
93 LEU QD1 95 GLY HN 5.50 1.00E+00 # # Jul-4
93 LEU QD2 94 ALA HN 5.00 1.00E+00 # # Jul-4
93 LEU QD2 95 GLY HN 5.50 1.00E+00 # # Jul-4
93 LEU QD1 100 GLN HE22 5.5#3D
93 LEU QD1 100 GLN HE21 5.5#3D
94 ALA HA 94 ALA HN 3.3 #
94 ALA HA 95 GLY HN 3.80 ##
94 ALA HN 95 GLY HN 3.30 ##from2.9
#94 ALA HN 100 GLN HE22 5.5#3d,vvw
94 ALA QB 100 GLN HE22 3.3#3D
94 ALA QB 100 GLN HE21 5.0#3D
95 GLY HN 96 PRO HD2 3.30 #3d
95 GLY HN 96 PRO HD3 3.30 #3d
95 GLY HA1 95 GLY HN 3.3 #
95 GLY HA2 95 GLY HN 3.3 #
95 GLY HA1 96 PRO HD2 3.30 1.00E+00 # # Jul-4
95 GLY HA2 96 PRO HD2 3.30 1.00E+00 # # Jul-4
95 GLY HA1 96 PRO HD3 5.00 1.00E+00 # # Jul-4
# 95 GLY HN 100 GLN HE22 5.5#3d,sdviaqb94
#PRO96 IS TRANS
96 PRO HA 97 LEU HN 3.30#
96 PRO HA 98 ARG+ HN 5.0#
# 96 PRO QG 99 VAL HA 5.50 1.00E+00 #sd
96 PRO HD3 99 VAL HB 5.50 1.00E+00 #
96 PRO QG 99 VAL HB 5.00 1.00E+00 # # Jul-4overlap
96 PRO HB2 99 VAL QG2 3.80 1.00E+00 #>
96 PRO HB3 99 VAL QG2 3.30 1.00E+00 #<
96 PRO HD2 99 VAL QG2 5.50 1.00E+00 #>
96 PRO HD3 99 VAL QG2 5.00 1.00E+00 #<
96 PRO QG 99 VAL QG2 2.90 1.00E+00 #
# 96 PRO HA 99 VAL QG1 5.00 1.00E+00 #sd
96 PRO HB3 99 VAL QG1 5.50 1.00E+00 #
96 PRO HD3 99 VAL QG1 5.00 1.00E+00 #
96 PRO QG 99 VAL QG1 5.00 1.00E+00 #
#-----L97(REss=>qd1=0.75/24.3.4;qd2=0.85/26.4)----
97 LEU HA 97 LEU HN 5.5 #
97 LEU HA 98 ARG+ HN 3.8 #3d
97 LEU HN 98 ARG+ HN 5.00 #3d
97 LEU QD1 101 ALA QB 5.00 1.00E+00 #
97 LEU QD2 101 ALA QB 5.50 1.00E+00 #
97 LEU HA 100 GLN HN 5.50 #vvw
97 LEU HA 100 GLN HE22 5.50 #OV,COULD BE 92HA
97 LEU HA 100 GLN HE21 5.50 #OV,COULD BE 92HA
98 ARG+ HA 98 ARG+ HN 3.3 #
98 ARG+ HA 99 VAL HN 5.0 #
98 ARG+ HN 99 VAL HN 2.90 #3.3on3d
98 ARG+ HA 100 GLN HN 5.50 #
98 ARG+ HN 100 GLN HN 5.50 ##maybe5.5/3d
98 ARG+ HA 101 ALA HN 5.00 1.00E+00 #3d
98 ARG+ HA 101 ALA QB 3.30 1.00E+00 #
98 ARG+ QB 99 VAL QG2 5.50 1.00E+00 #sd<
#D 98 ARG+ QB 99 VAL QG1 5.50 1.00E+00 #>sd
98 ARG+ QB 101 ALA QB 5.50 1.00E+00 #
98 ARG+ QG 99 VAL QG2 3.30 1.00E+00 #
# 98 ARG+ QG 99 VAL QG1 5.50 1.00E+00 #sd
#-----V99(REss=>qg1=1.07/20.9;qg2=1.09/22.4)----
99 VAL HA 99 VAL HN 5.0 #
99 VAL HA 100 GLN HN 3.8 #
99 VAL HN 100 GLN HN 2.70 ##
99 VAL HA 101 ALA HN 5.50 #vvw
99 VAL HN 101 ALA HN 5.00 ##
99 VAL HN 102 ASN HN 5.50 ##
99 VAL HA 102 ASN HN 5.50 #vvw
99 VAL HA 102 ASN QB 5.50 #vvw
99 VAL HN 99 VAL QG2 3.80 #<
# 99 VAL HN 99 VAL QG1 3.80 #>
99 VAL HA 99 VAL QG2 3.80 #<
99 VAL HA 99 VAL QG1 3.80 #>
# 99 VAL QG2 100 GLN HN 5.00 ##>
99 VAL QG1 100 GLN HN 3.80 ##<
99 VAL HA 102 ASN HD21 5.00 ##
99 VAL HA 102 ASN HD22 5.00 ##
99 VAL QQG 102 ASN HD21 5.50 ##
99 VAL QQG 102 ASN HD22 5.50 ##
100 GLN HA 100 GLN HN 3.3 #
100 GLN HA 101 ALA HN 3.80 #3d
100 GLN HN 101 ALA HN 2.90 ##
100 GLN HA 102 ASN HN 5.50 #3d
100 GLN HN 102 ASN HN 5.50 ##
100 GLN HA 103 ASN HN 5.00 #3d
100 GLN HN 103 ASN HN 5.50 ##
101 ALA HA 101 ALA HN 5.0 #
101 ALA HA 102 ASN HN 5.0 #
101 ALA HN 102 ASN HN 2.90 ##
101 ALA HA 103 ASN HN 3.80 ##
101 ALA HN 103 ASN HN 5.00 ##
102 ASN HA 102 ASN HN 5.0 #
#102 ASN HA 103 ASN HN 5.5 #
102 ASN HN 103 ASN HN 2.90 ##
#102 ASN HA 105 GLN HN 5.5 #vvw
#$$$$$$$$---PRO104 is TRANS---$$$$$$$#
103 ASN HA 103 ASN HN 5.0 #
103 ASN HA 104 PRO HD2 3.3 #
103 ASN HA 104 PRO HD3 3.3 #
103 ASN HA 104 PRO QG 5.0 #
103 ASN HA 105 GLN HN 5.0 #
103 ASN HN 105 GLN HN 5.5 #vvw
103 ASN HA 105 GLN QG 5.5 #
103 ASN HN 104 PRO HD2 5.0 #
103 ASN HN 106 GLN HG2 5.5 #
103 ASN HB2 106 GLN HG2 5.0 #
103 ASN HB3 106 GLN HG2 5.5 #
103 ASN HB2 106 GLN HG3 5.5 #
103 ASN HB3 106 GLN HG3 5.5 #
103 ASN HD21 106 GLN HG2 5.5 #
103 ASN HD21 106 GLN HG3 5.5 #
103 ASN HD22 106 GLN HG2 5.5 #
103 ASN HD22 106 GLN HG3 5.5 #
104 PRO HA 105 GLN HN 5.0 #
104 PRO HD2 105 GLN HN 5.0 #
104 PRO HD3 105 GLN HN 3.3 #
104 PRO HA 106 GLN HN 5.0 #3d,
105 GLN HA 105 GLN HN 3.3 #
105 GLN HA 106 GLN HN 3.8 #sd3.3to3.8
105 GLN HB2 106 GLN HN 5.0 #3d,sd
105 GLN HB3 106 GLN HN 3.8 #3d,sd
105 GLN HN 106 GLN HN 2.90 ##
105 GLN HN 107 GLN HN 5.5 #vvw
106 GLN HA 106 GLN HN 3.3 # >3.3
106 GLN HN 107 GLN HN 5.0 #maybe3.3
106 GLN HA 107 GLN HN 2.9 #maybe29,from 3.3
106 GLN HA 108 GLY HN 5.0 #
106 GLN HA 109 LEU HN 5.0 #
#106 GLN HN 109 LEU QD1 5.5 #sdviaha
#106 GLN HA 109 LEU QD1 5.5 #sd
#106 GLN HA 109 LEU QD2 5.5 #sd
#106 GLN HG2 109 LEU QD1 5.5 #sdviaNH2
#106 GLN HG3 109 LEU QD1 5.5 #sdviaNH2
106 GLN HE21 109 LEU HB2 5.5 #
106 GLN HE22 109 LEU HB2 5.0 #
106 GLN HE21 109 LEU QD1 3.8 #
106 GLN HE22 109 LEU QD1 3.8 #
106 GLN HE21 109 LEU QD2 5.0 #
106 GLN HE22 109 LEU QD2 5.0 #
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