NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
570609 |
2mfy   |
19578 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mfy
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 123
_Distance_constraint_stats_list.Viol_count 487
_Distance_constraint_stats_list.Viol_total 907.508
_Distance_constraint_stats_list.Viol_max 0.319
_Distance_constraint_stats_list.Viol_rms 0.0472
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0184
_Distance_constraint_stats_list.Viol_average_violations_only 0.0932
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 ABA 3.911 0.278 7 0 "[ . 1 . 2]"
1 3 CYS 1.738 0.156 12 0 "[ . 1 . 2]"
1 4 SER 1.738 0.156 12 0 "[ . 1 . 2]"
1 5 ASP 2.368 0.211 16 0 "[ . 1 . 2]"
1 6 PRO 1.047 0.172 20 0 "[ . 1 . 2]"
1 7 ARG 7.068 0.302 1 0 "[ . 1 . 2]"
1 8 ABA 5.919 0.319 8 0 "[ . 1 . 2]"
1 9 ASN 1.790 0.319 8 0 "[ . 1 . 2]"
1 10 TYR 10.408 0.232 8 0 "[ . 1 . 2]"
1 11 ASP 7.306 0.256 13 0 "[ . 1 . 2]"
1 12 HIS 13.569 0.262 11 0 "[ . 1 . 2]"
1 13 PRO 3.493 0.264 3 0 "[ . 1 . 2]"
1 14 GLU 2.392 0.306 15 0 "[ . 1 . 2]"
1 15 ILE 5.615 0.306 15 0 "[ . 1 . 2]"
1 16 CYS 4.238 0.181 6 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 ABA HB2 1 8 ABA HB2 3.710 . 3.710 3.906 3.886 3.988 0.278 7 0 "[ . 1 . 2]" 1
2 1 3 CYS HB2 1 4 SER H 3.110 . 3.110 3.116 2.801 3.248 0.138 6 0 "[ . 1 . 2]" 1
3 1 3 CYS HB3 1 4 SER H 3.110 . 3.110 3.072 2.673 3.266 0.156 12 0 "[ . 1 . 2]" 1
4 1 4 SER H 1 4 SER QB 3.730 . 3.730 2.668 2.233 3.101 . 0 0 "[ . 1 . 2]" 1
5 1 4 SER H 1 5 ASP H 3.220 . 3.220 2.357 1.901 2.729 . 0 0 "[ . 1 . 2]" 1
6 1 4 SER HA 1 5 ASP H 3.510 . 3.510 3.213 2.919 3.508 . 0 0 "[ . 1 . 2]" 1
7 1 5 ASP H 1 5 ASP HB2 3.330 . 3.330 2.760 2.266 3.290 . 0 0 "[ . 1 . 2]" 1
8 1 5 ASP H 1 5 ASP QB 3.140 . 3.140 2.456 2.239 2.721 . 0 0 "[ . 1 . 2]" 1
9 1 5 ASP H 1 5 ASP HB3 3.330 . 3.330 2.929 2.526 3.541 0.211 16 0 "[ . 1 . 2]" 1
10 1 5 ASP HA 1 6 PRO HD2 3.050 . 3.050 2.202 1.987 2.451 . 0 0 "[ . 1 . 2]" 1
11 1 5 ASP HA 1 6 PRO HD3 3.050 . 3.050 2.311 1.933 2.872 . 0 0 "[ . 1 . 2]" 1
12 1 5 ASP QB 1 6 PRO QD 4.490 . 4.490 3.668 3.204 3.826 . 0 0 "[ . 1 . 2]" 1
13 1 5 ASP QB 1 7 ARG H 4.300 . 4.300 3.506 2.996 3.785 . 0 0 "[ . 1 . 2]" 1
14 1 5 ASP QB 1 8 ABA HB2 5.150 . 5.150 2.800 1.867 3.402 . 0 0 "[ . 1 . 2]" 1
15 1 5 ASP HB2 1 6 PRO HD2 5.900 . 5.900 4.584 4.217 5.191 . 0 0 "[ . 1 . 2]" 1
16 1 5 ASP HB2 1 6 PRO HD3 5.900 . 5.900 4.763 4.398 5.123 . 0 0 "[ . 1 . 2]" 1
17 1 5 ASP HB2 1 7 ARG H 4.510 . 4.510 4.574 4.398 4.667 0.157 9 0 "[ . 1 . 2]" 1
18 1 5 ASP HB2 1 8 ABA HB2 6.260 . 6.260 5.713 4.672 6.408 0.148 10 0 "[ . 1 . 2]" 1
19 1 5 ASP HB3 1 6 PRO HD2 5.900 . 5.900 4.520 3.434 5.077 . 0 0 "[ . 1 . 2]" 1
20 1 5 ASP HB3 1 6 PRO HD3 5.900 . 5.900 4.838 4.346 5.037 . 0 0 "[ . 1 . 2]" 1
21 1 5 ASP HB3 1 7 ARG H 4.510 . 4.510 3.666 3.043 4.125 . 0 0 "[ . 1 . 2]" 1
22 1 5 ASP HB3 1 8 ABA HB2 6.260 . 6.260 4.533 3.572 5.265 . 0 0 "[ . 1 . 2]" 1
23 1 6 PRO QB 1 7 ARG H 4.180 . 4.180 3.590 3.275 3.749 . 0 0 "[ . 1 . 2]" 1
24 1 6 PRO QD 1 7 ARG H 3.570 . 3.570 2.628 2.310 2.916 . 0 0 "[ . 1 . 2]" 1
25 1 6 PRO HD2 1 7 ARG H 3.800 . 3.800 2.681 2.336 3.005 . 0 0 "[ . 1 . 2]" 1
26 1 6 PRO HD3 1 7 ARG H 3.800 . 3.800 3.826 3.664 3.972 0.172 20 0 "[ . 1 . 2]" 1
27 1 7 ARG H 1 7 ARG HB2 3.560 . 3.560 2.788 2.181 3.671 0.111 7 0 "[ . 1 . 2]" 1
28 1 7 ARG H 1 7 ARG QB 3.270 . 3.270 2.464 2.126 2.934 . 0 0 "[ . 1 . 2]" 1
29 1 7 ARG H 1 7 ARG HB3 3.560 . 3.560 3.033 2.382 3.661 0.101 9 0 "[ . 1 . 2]" 1
30 1 7 ARG H 1 7 ARG QG 3.990 . 3.990 2.958 1.776 4.036 0.046 1 0 "[ . 1 . 2]" 1
31 1 7 ARG HA 1 7 ARG HE 3.660 . 3.660 3.201 2.119 3.882 0.222 16 0 "[ . 1 . 2]" 1
32 1 7 ARG HA 1 7 ARG QG 3.720 . 3.720 2.634 2.003 3.337 . 0 0 "[ . 1 . 2]" 1
33 1 7 ARG QB 1 7 ARG HE 3.330 . 3.330 2.108 1.660 2.443 0.140 16 0 "[ . 1 . 2]" 1
34 1 7 ARG QB 1 7 ARG QG 2.450 . 2.450 2.066 1.989 2.108 . 0 0 "[ . 1 . 2]" 1
35 1 7 ARG HB2 1 7 ARG HD2 3.930 . 3.930 3.301 2.337 4.130 0.200 2 0 "[ . 1 . 2]" 1
36 1 7 ARG HB2 1 7 ARG HD3 3.930 . 3.930 3.331 2.498 4.227 0.297 14 0 "[ . 1 . 2]" 1
37 1 7 ARG HB2 1 7 ARG HE 3.670 . 3.670 2.784 1.791 3.882 0.212 6 0 "[ . 1 . 2]" 1
38 1 7 ARG HB3 1 7 ARG HD2 3.930 . 3.930 3.363 2.611 4.232 0.302 1 0 "[ . 1 . 2]" 1
39 1 7 ARG HB3 1 7 ARG HD3 3.930 . 3.930 3.421 2.521 4.159 0.229 11 0 "[ . 1 . 2]" 1
40 1 7 ARG HB3 1 7 ARG HE 3.670 . 3.670 2.895 1.721 3.781 0.111 11 0 "[ . 1 . 2]" 1
41 1 7 ARG HE 1 7 ARG QG 3.720 . 3.720 2.693 2.251 3.377 . 0 0 "[ . 1 . 2]" 1
42 1 8 ABA HB2 1 9 ASN H 3.950 . 3.950 3.354 3.235 3.787 . 0 0 "[ . 1 . 2]" 1
43 1 8 ABA HB2 1 9 ASN H 4.130 . 4.130 4.210 4.081 4.449 0.319 8 0 "[ . 1 . 2]" 1
44 1 9 ASN H 1 9 ASN HB2 3.790 . 3.790 2.933 2.065 3.568 . 0 0 "[ . 1 . 2]" 1
45 1 9 ASN H 1 9 ASN HB3 3.790 . 3.790 2.370 2.114 3.260 . 0 0 "[ . 1 . 2]" 1
46 1 9 ASN HA 1 10 TYR H 2.780 . 2.780 2.195 2.144 2.312 . 0 0 "[ . 1 . 2]" 1
47 1 9 ASN HB2 1 9 ASN HD22 4.130 . 4.130 3.849 3.507 4.103 . 0 0 "[ . 1 . 2]" 1
48 1 9 ASN HB3 1 9 ASN HD22 4.130 . 4.130 3.813 3.501 4.107 . 0 0 "[ . 1 . 2]" 1
49 1 9 ASN QD 1 12 HIS H 5.090 . 5.090 4.697 3.978 5.140 0.050 14 0 "[ . 1 . 2]" 1
50 1 10 TYR H 1 10 TYR HA 2.810 . 2.810 2.892 2.843 2.915 0.105 6 0 "[ . 1 . 2]" 1
51 1 10 TYR H 1 10 TYR HB2 3.080 . 3.080 3.071 2.597 3.221 0.141 11 0 "[ . 1 . 2]" 1
52 1 10 TYR H 1 10 TYR HB3 3.350 . 3.350 3.489 3.404 3.582 0.232 8 0 "[ . 1 . 2]" 1
53 1 10 TYR H 1 10 TYR QD 3.520 . 3.520 2.610 2.262 2.782 . 0 0 "[ . 1 . 2]" 1
54 1 10 TYR H 1 12 HIS H 3.960 . 3.960 4.052 3.917 4.148 0.188 13 0 "[ . 1 . 2]" 1
55 1 10 TYR HA 1 10 TYR QD 3.010 . 3.010 2.883 2.476 3.105 0.095 12 0 "[ . 1 . 2]" 1
56 1 10 TYR HA 1 11 ASP H 2.870 . 2.870 2.727 2.551 2.902 0.032 6 0 "[ . 1 . 2]" 1
57 1 10 TYR HB2 1 11 ASP H 3.820 . 3.820 2.226 1.926 3.061 . 0 0 "[ . 1 . 2]" 1
58 1 10 TYR HB2 1 12 HIS H 4.070 . 4.070 2.192 2.130 2.358 . 0 0 "[ . 1 . 2]" 1
59 1 10 TYR HB3 1 11 ASP H 3.560 . 3.560 2.519 1.907 2.752 . 0 0 "[ . 1 . 2]" 1
60 1 10 TYR HB3 1 12 HIS H 3.800 . 3.800 3.757 3.239 3.902 0.102 2 0 "[ . 1 . 2]" 1
61 1 10 TYR QD 1 11 ASP H 4.000 . 4.000 4.104 3.950 4.190 0.190 7 0 "[ . 1 . 2]" 1
62 1 10 TYR QD 1 12 HIS H 4.270 . 4.270 3.277 2.795 4.205 . 0 0 "[ . 1 . 2]" 1
63 1 10 TYR QD 1 13 PRO HA 3.850 . 3.850 2.360 2.092 2.842 . 0 0 "[ . 1 . 2]" 1
64 1 10 TYR QE 1 13 PRO QB 4.790 . 4.790 3.213 2.696 4.876 0.086 8 0 "[ . 1 . 2]" 1
65 1 11 ASP H 1 11 ASP HB2 3.490 . 3.490 2.111 2.046 2.237 . 0 0 "[ . 1 . 2]" 1
66 1 11 ASP H 1 11 ASP QB 3.290 . 3.290 2.087 2.026 2.213 . 0 0 "[ . 1 . 2]" 1
67 1 11 ASP H 1 11 ASP HB3 3.490 . 3.490 3.302 2.958 3.508 0.018 11 0 "[ . 1 . 2]" 1
68 1 11 ASP H 1 12 HIS H 3.030 . 3.030 2.555 2.319 2.676 . 0 0 "[ . 1 . 2]" 1
69 1 11 ASP HA 1 11 ASP QB 2.700 . 2.700 2.522 2.452 2.541 . 0 0 "[ . 1 . 2]" 1
70 1 11 ASP HA 1 12 HIS H 3.170 . 3.170 3.339 3.251 3.426 0.256 13 0 "[ . 1 . 2]" 1
71 1 11 ASP QB 1 12 HIS HD2 4.040 . 4.040 3.784 3.471 4.019 . 0 0 "[ . 1 . 2]" 1
72 1 11 ASP HB2 1 12 HIS H 3.970 . 3.970 3.588 3.206 3.877 . 0 0 "[ . 1 . 2]" 1
73 1 11 ASP HB2 1 12 HIS HD2 4.400 . 4.400 4.198 3.594 4.566 0.166 12 0 "[ . 1 . 2]" 1
74 1 11 ASP HB3 1 12 HIS H 3.970 . 3.970 3.669 3.247 3.961 . 0 0 "[ . 1 . 2]" 1
75 1 11 ASP HB3 1 12 HIS HD2 4.400 . 4.400 4.380 3.745 4.585 0.185 11 0 "[ . 1 . 2]" 1
76 1 12 HIS H 1 12 HIS QB 3.730 . 3.730 3.331 3.275 3.385 . 0 0 "[ . 1 . 2]" 1
77 1 12 HIS H 1 12 HIS HD2 3.790 . 3.790 1.976 1.784 2.295 0.016 12 0 "[ . 1 . 2]" 1
78 1 12 HIS H 1 13 PRO HD2 4.060 . 4.060 3.845 3.313 4.126 0.066 11 0 "[ . 1 . 2]" 1
79 1 12 HIS H 1 13 PRO QD 3.880 . 3.880 2.517 2.096 2.726 . 0 0 "[ . 1 . 2]" 1
80 1 12 HIS H 1 13 PRO HD3 4.060 . 4.060 2.555 2.119 2.805 . 0 0 "[ . 1 . 2]" 1
81 1 12 HIS HA 1 12 HIS HD2 3.910 . 3.910 3.851 3.796 3.943 0.033 10 0 "[ . 1 . 2]" 1
82 1 12 HIS HA 1 13 PRO HD2 3.180 . 3.180 2.410 2.132 2.631 . 0 0 "[ . 1 . 2]" 1
83 1 12 HIS HA 1 13 PRO QD 3.000 . 3.000 2.206 2.084 2.320 . 0 0 "[ . 1 . 2]" 1
84 1 12 HIS HA 1 13 PRO HD3 3.180 . 3.180 2.660 2.342 3.115 . 0 0 "[ . 1 . 2]" 1
85 1 12 HIS HA 1 13 PRO QG 5.080 . 5.080 4.120 3.983 4.245 . 0 0 "[ . 1 . 2]" 1
86 1 12 HIS QB 1 12 HIS HD2 3.370 . 3.370 3.291 3.195 3.316 . 0 0 "[ . 1 . 2]" 1
87 1 12 HIS QB 1 13 PRO QD 4.570 . 4.570 3.735 3.669 3.817 . 0 0 "[ . 1 . 2]" 1
88 1 12 HIS HB2 1 12 HIS HD2 3.630 . 3.630 3.640 3.396 3.744 0.114 16 0 "[ . 1 . 2]" 1
89 1 12 HIS HB2 1 13 PRO HD2 6.020 . 6.020 4.574 4.338 4.757 . 0 0 "[ . 1 . 2]" 1
90 1 12 HIS HB2 1 13 PRO HD3 6.020 . 6.020 4.823 4.586 5.078 . 0 0 "[ . 1 . 2]" 1
91 1 12 HIS HB3 1 12 HIS HD2 3.630 . 3.630 3.767 3.673 3.891 0.261 10 0 "[ . 1 . 2]" 1
92 1 12 HIS HB3 1 13 PRO HD2 6.020 . 6.020 4.793 4.465 5.064 . 0 0 "[ . 1 . 2]" 1
93 1 12 HIS HB3 1 13 PRO HD3 6.020 . 6.020 4.733 4.458 5.058 . 0 0 "[ . 1 . 2]" 1
94 1 12 HIS HD2 1 13 PRO HA 3.880 . 3.880 3.989 3.902 4.142 0.262 11 0 "[ . 1 . 2]" 1
95 1 13 PRO QB 1 14 GLU QB 4.340 . 4.340 4.233 3.187 4.604 0.264 3 0 "[ . 1 . 2]" 1
96 1 14 GLU H 1 15 ILE H 4.260 . 4.260 3.679 1.850 4.566 0.306 15 0 "[ . 1 . 2]" 1
97 1 14 GLU HA 1 14 GLU HG2 3.990 . 3.990 2.994 2.087 3.928 . 0 0 "[ . 1 . 2]" 1
98 1 14 GLU HA 1 14 GLU QG 3.600 . 3.600 2.431 1.980 3.335 . 0 0 "[ . 1 . 2]" 1
99 1 14 GLU HA 1 14 GLU HG3 3.990 . 3.990 2.881 2.015 4.136 0.146 3 0 "[ . 1 . 2]" 1
100 1 14 GLU HA 1 15 ILE H 3.060 . 3.060 2.567 2.135 3.122 0.062 19 0 "[ . 1 . 2]" 1
101 1 14 GLU QG 1 15 ILE H 5.670 . 5.670 3.738 1.757 4.619 0.043 6 0 "[ . 1 . 2]" 1
102 1 15 ILE H 1 15 ILE HB 3.320 . 3.320 3.139 2.475 3.489 0.169 3 0 "[ . 1 . 2]" 1
103 1 15 ILE H 1 15 ILE MD 4.600 . 4.600 2.523 1.800 3.327 0.000 15 0 "[ . 1 . 2]" 1
104 1 15 ILE H 1 15 ILE HG12 4.230 . 4.230 2.698 1.880 4.114 . 0 0 "[ . 1 . 2]" 1
105 1 15 ILE H 1 15 ILE QG 4.040 . 4.040 2.402 1.872 3.034 . 0 0 "[ . 1 . 2]" 1
106 1 15 ILE H 1 15 ILE HG13 4.230 . 4.230 3.601 2.704 4.215 . 0 0 "[ . 1 . 2]" 1
107 1 15 ILE H 1 15 ILE MG 3.930 . 3.930 3.853 3.752 4.011 0.081 7 0 "[ . 1 . 2]" 1
108 1 15 ILE H 1 16 CYS H 3.540 . 3.540 3.269 2.473 3.599 0.059 16 0 "[ . 1 . 2]" 1
109 1 15 ILE HA 1 15 ILE MD 3.300 . 3.300 2.405 2.036 3.384 0.084 15 0 "[ . 1 . 2]" 1
110 1 15 ILE HA 1 15 ILE HG12 3.970 . 3.970 3.211 2.793 3.547 . 0 0 "[ . 1 . 2]" 1
111 1 15 ILE HA 1 15 ILE QG 3.710 . 3.710 2.799 2.259 3.100 . 0 0 "[ . 1 . 2]" 1
112 1 15 ILE HA 1 15 ILE HG13 3.970 . 3.970 3.393 2.289 3.803 . 0 0 "[ . 1 . 2]" 1
113 1 15 ILE HA 1 15 ILE MG 2.930 . 2.930 2.260 2.210 2.364 . 0 0 "[ . 1 . 2]" 1
114 1 15 ILE HA 1 16 CYS H 3.050 . 3.050 2.611 2.210 3.231 0.181 6 0 "[ . 1 . 2]" 1
115 1 15 ILE HA 1 16 CYS HB2 4.190 . 4.190 3.918 3.801 4.317 0.127 7 0 "[ . 1 . 2]" 1
116 1 15 ILE HB 1 15 ILE MD 3.390 . 3.390 2.910 2.022 3.209 . 0 0 "[ . 1 . 2]" 1
117 1 15 ILE HB 1 16 CYS H 4.330 . 4.330 4.295 3.564 4.485 0.155 7 0 "[ . 1 . 2]" 1
118 1 15 ILE HG12 1 15 ILE MG 3.690 . 3.690 2.887 1.976 3.198 . 0 0 "[ . 1 . 2]" 1
119 1 15 ILE HG13 1 15 ILE MG 3.690 . 3.690 2.410 2.233 2.705 . 0 0 "[ . 1 . 2]" 1
120 1 15 ILE MG 1 16 CYS H 3.940 . 3.940 3.889 3.439 4.112 0.172 3 0 "[ . 1 . 2]" 1
121 1 16 CYS H 1 16 CYS HB2 3.480 . 3.480 3.037 2.081 3.236 . 0 0 "[ . 1 . 2]" 1
122 1 16 CYS H 1 16 CYS HB3 3.950 . 3.950 3.950 3.196 4.047 0.097 6 0 "[ . 1 . 2]" 1
123 1 16 CYS HA 1 16 CYS HB2 2.810 . 2.810 2.834 2.777 2.983 0.173 7 0 "[ . 1 . 2]" 1
stop_
save_
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