NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
510208 |
2lam   |
17531 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lam
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 383
_Distance_constraint_stats_list.Viol_count 831
_Distance_constraint_stats_list.Viol_total 827.790
_Distance_constraint_stats_list.Viol_max 0.176
_Distance_constraint_stats_list.Viol_rms 0.0204
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0054
_Distance_constraint_stats_list.Viol_average_violations_only 0.0498
_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 1 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 LEU 4.165 0.124 20 0 "[ . 1 . 2]"
1 3 PRO 2.006 0.112 19 0 "[ . 1 . 2]"
1 4 THR 2.465 0.112 19 0 "[ . 1 . 2]"
1 5 CYS 0.538 0.041 16 0 "[ . 1 . 2]"
1 6 GLY 0.759 0.041 16 0 "[ . 1 . 2]"
1 7 GLU 1.410 0.116 20 0 "[ . 1 . 2]"
1 8 THR 0.656 0.116 20 0 "[ . 1 . 2]"
1 9 CYS 3.306 0.107 8 0 "[ . 1 . 2]"
1 10 THR 0.840 0.039 13 0 "[ . 1 . 2]"
1 11 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 GLY 2.526 0.107 8 0 "[ . 1 . 2]"
1 13 THR 3.560 0.107 5 0 "[ . 1 . 2]"
1 14 CYS 1.435 0.092 1 0 "[ . 1 . 2]"
1 15 TYR 3.459 0.107 5 0 "[ . 1 . 2]"
1 16 VAL 1.355 0.068 10 0 "[ . 1 . 2]"
1 17 PRO 2.357 0.103 13 0 "[ . 1 . 2]"
1 18 ASP 1.991 0.131 20 0 "[ . 1 . 2]"
1 19 CYS 0.939 0.097 12 0 "[ . 1 . 2]"
1 20 SER 2.975 0.092 1 0 "[ . 1 . 2]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 SER 6.432 0.133 7 0 "[ . 1 . 2]"
1 23 TRP 5.528 0.176 15 0 "[ . 1 . 2]"
1 24 PRO 5.273 0.176 15 0 "[ . 1 . 2]"
1 25 ILE 5.778 0.118 8 0 "[ . 1 . 2]"
1 26 CYS 6.013 0.127 13 0 "[ . 1 . 2]"
1 27 MET 3.633 0.133 7 0 "[ . 1 . 2]"
1 28 LYS 6.649 0.132 7 0 "[ . 1 . 2]"
1 29 ASN 0.280 0.100 20 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 5 CYS H 1 5 CYS HB2 2.460 . 3.120 2.530 2.460 2.853 . 0 0 "[ . 1 . 2]" 1
2 1 5 CYS H 1 5 CYS HB3 2.840 . 3.880 3.672 3.622 3.887 0.007 7 0 "[ . 1 . 2]" 1
3 1 15 TYR H 1 15 TYR HB3 2.515 . 3.230 2.775 2.720 2.818 . 0 0 "[ . 1 . 2]" 1
4 1 13 THR HA 1 14 CYS H 2.680 . 3.560 2.189 2.169 2.201 . 0 0 "[ . 1 . 2]" 1
5 1 14 CYS H 1 14 CYS QB 2.435 . 3.070 2.628 2.575 2.676 . 0 0 "[ . 1 . 2]" 1
6 1 13 THR H 1 13 THR HB 2.855 . 3.910 2.906 2.885 2.920 . 0 0 "[ . 1 . 2]" 1
7 1 13 THR H 1 13 THR MG 2.905 . 4.010 3.909 3.895 3.928 . 0 0 "[ . 1 . 2]" 1
8 1 12 GLY H 1 12 GLY HA2 2.360 . 2.920 2.382 2.373 2.388 . 0 0 "[ . 1 . 2]" 1
9 1 2 LEU H 1 2 LEU QD 2.680 . 3.560 2.145 1.950 2.306 . 0 0 "[ . 1 . 2]" 1
10 1 2 LEU H 1 2 LEU HB3 2.770 . 3.740 3.610 3.597 3.646 . 0 0 "[ . 1 . 2]" 1
11 1 2 LEU H 1 2 LEU HB2 2.435 . 3.070 2.376 2.354 2.452 . 0 0 "[ . 1 . 2]" 1
12 1 28 LYS H 1 28 LYS QG 3.250 . 4.700 3.867 3.750 3.969 . 0 0 "[ . 1 . 2]" 1
13 1 2 LEU HB3 1 28 LYS H 3.525 . 5.250 4.353 4.285 4.475 . 0 0 "[ . 1 . 2]" 1
14 1 28 LYS H 1 28 LYS QD 3.650 . 5.500 4.938 4.383 5.052 . 0 0 "[ . 1 . 2]" 1
15 1 27 MET HB3 1 28 LYS H 2.610 . 3.420 2.883 2.831 3.059 . 0 0 "[ . 1 . 2]" 1
16 1 28 LYS H 1 28 LYS HB2 2.795 . 3.790 3.129 2.657 3.203 . 0 0 "[ . 1 . 2]" 1
17 1 28 LYS H 1 28 LYS HB3 2.385 . 2.970 2.377 2.285 2.485 . 0 0 "[ . 1 . 2]" 1
18 1 19 CYS H 1 19 CYS HB3 2.920 . 4.040 3.631 3.565 3.823 . 0 0 "[ . 1 . 2]" 1
19 1 19 CYS H 1 19 CYS HB2 2.340 . 2.880 2.412 2.295 2.766 . 0 0 "[ . 1 . 2]" 1
20 1 18 ASP H 1 18 ASP HA 2.335 . 2.870 2.252 2.244 2.267 . 0 0 "[ . 1 . 2]" 1
21 1 18 ASP H 1 18 ASP HB3 2.930 . 4.060 3.674 3.268 3.764 . 0 0 "[ . 1 . 2]" 1
22 1 18 ASP H 1 18 ASP HB2 2.930 . 4.060 3.194 3.046 4.031 . 0 0 "[ . 1 . 2]" 1
23 1 28 LYS H 1 28 LYS QE 3.650 . 5.500 4.432 4.199 5.086 . 0 0 "[ . 1 . 2]" 1
24 1 21 CYS H 1 21 CYS HB2 2.430 . 3.060 2.694 2.654 2.734 . 0 0 "[ . 1 . 2]" 1
25 1 21 CYS H 1 21 CYS HB3 2.430 . 3.060 2.455 2.446 2.479 . 0 0 "[ . 1 . 2]" 1
26 1 20 SER H 1 20 SER QB 2.515 . 3.230 2.495 2.463 2.514 . 0 0 "[ . 1 . 2]" 1
27 1 13 THR MG 1 15 TYR H 3.180 . 4.560 3.772 3.736 3.845 . 0 0 "[ . 1 . 2]" 1
28 1 25 ILE H 1 25 ILE MD 3.430 . 5.060 3.814 3.698 3.959 . 0 0 "[ . 1 . 2]" 1
29 1 25 ILE H 1 25 ILE MG 2.780 . 3.760 3.827 3.801 3.858 0.098 8 0 "[ . 1 . 2]" 1
30 1 25 ILE H 1 25 ILE HB 2.360 . 2.920 2.605 2.584 2.650 . 0 0 "[ . 1 . 2]" 1
31 1 23 TRP HA 1 23 TRP QB 2.275 . 2.750 2.396 2.393 2.398 . 0 0 "[ . 1 . 2]" 1
32 1 23 TRP H 1 23 TRP QB 2.170 . 2.540 2.264 2.254 2.275 . 0 0 "[ . 1 . 2]" 1
33 1 22 SER H 1 22 SER HB2 2.495 . 3.190 2.514 2.448 2.589 . 0 0 "[ . 1 . 2]" 1
34 1 22 SER H 1 22 SER HB3 2.710 . 3.620 3.693 3.657 3.732 0.112 20 0 "[ . 1 . 2]" 1
35 1 16 VAL H 1 16 VAL MG2 2.300 . 2.800 2.234 2.051 2.397 . 0 0 "[ . 1 . 2]" 1
36 1 16 VAL H 1 16 VAL MG1 2.825 . 3.850 3.791 3.784 3.797 . 0 0 "[ . 1 . 2]" 1
37 1 16 VAL H 1 16 VAL HB 2.240 . 2.680 2.570 2.518 2.615 . 0 0 "[ . 1 . 2]" 1
38 1 26 CYS HB3 1 27 MET H 2.820 . 3.840 3.154 3.110 3.231 . 0 0 "[ . 1 . 2]" 1
39 1 27 MET H 1 27 MET HB3 2.940 . 4.080 3.850 3.789 3.872 . 0 0 "[ . 1 . 2]" 1
40 1 27 MET H 1 27 MET HB2 2.620 . 3.440 2.783 2.686 2.817 . 0 0 "[ . 1 . 2]" 1
41 1 7 GLU H 1 7 GLU HB3 2.615 . 3.430 2.913 2.710 3.035 . 0 0 "[ . 1 . 2]" 1
42 1 7 GLU H 1 7 GLU HB2 2.675 . 3.550 3.017 2.858 3.091 . 0 0 "[ . 1 . 2]" 1
43 1 7 GLU H 1 7 GLU HG3 3.320 . 4.840 4.752 4.669 4.803 . 0 0 "[ . 1 . 2]" 1
44 1 7 GLU H 1 7 GLU HG2 3.320 . 4.840 4.581 4.482 4.610 . 0 0 "[ . 1 . 2]" 1
45 1 26 CYS H 1 26 CYS HB3 2.800 . 3.800 3.661 3.654 3.677 . 0 0 "[ . 1 . 2]" 1
46 1 26 CYS H 1 26 CYS HB2 2.310 . 2.820 2.529 2.511 2.541 . 0 0 "[ . 1 . 2]" 1
47 1 11 LEU H 1 11 LEU QB 2.415 . 3.030 2.423 2.418 2.427 . 0 0 "[ . 1 . 2]" 1
48 1 11 LEU H 1 11 LEU HG 2.495 . 3.190 2.437 2.413 2.471 . 0 0 "[ . 1 . 2]" 1
49 1 11 LEU H 1 11 LEU QD 3.115 . 4.430 3.170 3.143 3.191 . 0 0 "[ . 1 . 2]" 1
50 1 10 THR H 1 10 THR HB 2.655 . 3.510 3.541 3.533 3.549 0.039 13 0 "[ . 1 . 2]" 1
51 1 10 THR H 1 10 THR MG 2.550 . 3.300 2.630 2.516 2.748 . 0 0 "[ . 1 . 2]" 1
52 1 9 CYS H 1 9 CYS HB2 2.835 . 3.870 3.623 3.618 3.628 . 0 0 "[ . 1 . 2]" 1
53 1 27 MET H 1 27 MET HG2 2.865 . 3.930 3.873 3.731 3.941 0.011 8 0 "[ . 1 . 2]" 1
54 1 27 MET H 1 27 MET HG3 2.975 . 4.150 2.973 2.837 3.103 . 0 0 "[ . 1 . 2]" 1
55 1 25 ILE H 1 25 ILE HG12 2.760 . 3.720 3.484 3.336 3.634 . 0 0 "[ . 1 . 2]" 1
56 1 25 ILE H 1 25 ILE HG13 2.570 . 3.340 2.366 2.190 2.566 . 0 0 "[ . 1 . 2]" 1
57 1 23 TRP HZ3 1 24 PRO QD 2.600 . 3.400 3.221 3.210 3.232 . 0 0 "[ . 1 . 2]" 1
58 1 4 THR H 1 4 THR MG 2.365 . 2.930 2.355 2.283 2.449 . 0 0 "[ . 1 . 2]" 1
59 1 10 THR MG 1 24 PRO HA 3.135 . 4.470 3.864 3.744 4.029 . 0 0 "[ . 1 . 2]" 1
60 1 27 MET H 1 28 LYS H 3.650 . 5.500 4.381 4.357 4.397 . 0 0 "[ . 1 . 2]" 1
61 1 28 LYS H 1 29 ASN H 3.650 . 5.500 4.121 4.067 4.193 . 0 0 "[ . 1 . 2]" 1
62 1 4 THR H 1 28 LYS H 2.775 . 3.750 3.355 3.160 3.431 . 0 0 "[ . 1 . 2]" 1
63 1 22 SER H 1 23 TRP H 2.970 . 4.140 2.899 2.780 3.070 . 0 0 "[ . 1 . 2]" 1
64 1 2 LEU H 1 28 LYS H 2.500 . 3.200 3.268 3.245 3.297 0.097 20 0 "[ . 1 . 2]" 1
65 1 15 TYR H 1 16 VAL H 2.345 . 2.890 2.392 2.326 2.410 . 0 0 "[ . 1 . 2]" 1
66 1 18 ASP H 1 19 CYS H 2.530 . 3.260 2.797 2.629 2.978 . 0 0 "[ . 1 . 2]" 1
67 1 10 THR H 1 11 LEU H 2.535 . 3.270 2.651 2.633 2.669 . 0 0 "[ . 1 . 2]" 1
68 1 4 THR H 1 5 CYS H 3.195 . 4.590 2.970 2.801 3.419 . 0 0 "[ . 1 . 2]" 1
69 1 5 CYS H 1 6 GLY H 3.345 . 4.890 2.153 1.891 2.266 . 0 0 "[ . 1 . 2]" 1
70 1 6 GLY H 1 7 GLU H 2.470 . 3.140 2.547 2.411 2.589 . 0 0 "[ . 1 . 2]" 1
71 1 15 TYR H 1 15 TYR QD 2.645 . 3.490 2.829 2.728 2.936 . 0 0 "[ . 1 . 2]" 1
72 1 10 THR H 1 12 GLY H 3.145 . 4.490 3.855 3.811 3.897 . 0 0 "[ . 1 . 2]" 1
73 1 13 THR H 1 14 CYS H 3.120 . 4.440 4.163 4.114 4.190 . 0 0 "[ . 1 . 2]" 1
74 1 12 GLY H 1 13 THR H 2.495 . 3.190 2.213 2.183 2.241 . 0 0 "[ . 1 . 2]" 1
75 1 12 GLY H 1 23 TRP HD1 3.020 . 4.240 3.528 3.427 3.618 . 0 0 "[ . 1 . 2]" 1
76 1 23 TRP H 1 23 TRP HD1 3.290 . 4.780 4.494 4.461 4.532 . 0 0 "[ . 1 . 2]" 1
77 1 23 TRP H 1 23 TRP HE3 3.650 . 5.500 5.233 5.193 5.269 . 0 0 "[ . 1 . 2]" 1
78 1 23 TRP H 1 25 ILE H 3.650 . 5.500 4.645 4.337 4.902 . 0 0 "[ . 1 . 2]" 1
79 1 10 THR HA 1 23 TRP HE1 2.900 . 4.000 2.435 2.365 2.486 . 0 0 "[ . 1 . 2]" 1
80 1 19 CYS HA 1 20 SER H 2.345 . 2.890 2.103 2.084 2.134 . 0 0 "[ . 1 . 2]" 1
81 1 20 SER H 1 28 LYS HA 3.300 . 4.800 2.767 2.294 2.905 . 0 0 "[ . 1 . 2]" 1
82 1 26 CYS HA 1 27 MET H 2.615 . 3.430 2.186 2.151 2.200 . 0 0 "[ . 1 . 2]" 1
83 1 28 LYS HA 1 29 ASN H 2.490 . 3.180 2.145 2.129 2.168 . 0 0 "[ . 1 . 2]" 1
84 1 19 CYS HB3 1 20 SER H 2.720 . 3.640 3.304 3.230 3.360 . 0 0 "[ . 1 . 2]" 1
85 1 20 SER H 1 26 CYS HB3 3.120 . 4.440 4.316 4.216 4.439 . 0 0 "[ . 1 . 2]" 1
86 1 28 LYS HB3 1 29 ASN H 3.225 . 4.650 4.505 4.386 4.550 . 0 0 "[ . 1 . 2]" 1
87 1 28 LYS QD 1 29 ASN H 3.420 . 5.040 4.493 4.274 5.140 0.100 20 0 "[ . 1 . 2]" 1
88 1 28 LYS QG 1 29 ASN H 3.195 . 4.590 3.451 3.143 3.593 . 0 0 "[ . 1 . 2]" 1
89 1 2 LEU HB2 1 28 LYS H 3.095 . 4.390 3.540 3.454 3.653 . 0 0 "[ . 1 . 2]" 1
90 1 27 MET HB2 1 28 LYS H 2.845 . 3.890 3.865 3.807 3.980 0.090 20 0 "[ . 1 . 2]" 1
91 1 4 THR MG 1 28 LYS H 3.400 . 5.000 4.997 4.686 5.033 0.033 17 0 "[ . 1 . 2]" 1
92 1 27 MET HG2 1 28 LYS H 3.325 . 4.850 4.348 4.287 4.385 . 0 0 "[ . 1 . 2]" 1
93 1 20 SER QB 1 21 CYS H 2.450 . 3.100 2.894 2.782 2.979 . 0 0 "[ . 1 . 2]" 1
94 1 20 SER HA 1 21 CYS H 2.500 . 3.200 2.240 2.220 2.281 . 0 0 "[ . 1 . 2]" 1
95 1 27 MET HA 1 28 LYS H 2.260 . 2.720 2.190 2.139 2.215 . 0 0 "[ . 1 . 2]" 1
96 1 3 PRO HA 1 28 LYS H 3.310 . 4.820 3.454 3.311 3.558 . 0 0 "[ . 1 . 2]" 1
97 1 22 SER H 1 26 CYS HA 2.840 . 3.880 1.999 1.944 2.046 . 0 0 "[ . 1 . 2]" 1
98 1 21 CYS HA 1 22 SER H 2.420 . 3.040 2.120 2.109 2.145 . 0 0 "[ . 1 . 2]" 1
99 1 22 SER H 1 27 MET HG3 3.005 . 4.210 3.794 3.613 3.969 . 0 0 "[ . 1 . 2]" 1
100 1 22 SER H 1 26 CYS HB3 2.975 . 4.150 4.254 4.217 4.277 0.127 13 0 "[ . 1 . 2]" 1
101 1 17 PRO HB2 1 18 ASP H 3.060 . 4.320 3.746 3.344 4.066 . 0 0 "[ . 1 . 2]" 1
102 1 15 TYR H 1 16 VAL HB 3.500 . 5.200 4.747 4.663 4.834 . 0 0 "[ . 1 . 2]" 1
103 1 24 PRO QD 1 25 ILE H 2.755 . 3.710 2.575 2.474 2.722 . 0 0 "[ . 1 . 2]" 1
104 1 14 CYS QB 1 15 TYR H 2.870 . 3.940 3.307 3.263 3.355 . 0 0 "[ . 1 . 2]" 1
105 1 23 TRP HZ2 1 24 PRO HB3 3.045 . 4.290 3.970 3.925 4.029 . 0 0 "[ . 1 . 2]" 1
106 1 23 TRP HE3 1 24 PRO HB3 3.155 . 4.510 4.374 4.334 4.414 . 0 0 "[ . 1 . 2]" 1
107 1 23 TRP HD1 1 24 PRO HB3 3.535 . 5.270 4.793 4.737 4.831 . 0 0 "[ . 1 . 2]" 1
108 1 23 TRP HH2 1 24 PRO HB3 3.325 . 4.850 4.452 4.400 4.514 . 0 0 "[ . 1 . 2]" 1
109 1 23 TRP HZ3 1 24 PRO HB3 3.500 . 5.200 4.645 4.594 4.697 . 0 0 "[ . 1 . 2]" 1
110 1 15 TYR H 1 16 VAL MG2 2.960 . 4.120 3.768 3.554 3.948 . 0 0 "[ . 1 . 2]" 1
111 1 9 CYS H 1 10 THR MG 3.360 . 4.920 4.618 4.513 4.744 . 0 0 "[ . 1 . 2]" 1
112 1 13 THR MG 1 14 CYS H 2.485 . 3.170 2.503 2.443 2.606 . 0 0 "[ . 1 . 2]" 1
113 1 2 LEU HB3 1 4 THR H 3.195 . 4.590 2.889 2.851 3.014 . 0 0 "[ . 1 . 2]" 1
114 1 6 GLY H 1 25 ILE MG 3.410 . 5.020 3.975 3.723 4.124 . 0 0 "[ . 1 . 2]" 1
115 1 10 THR MG 1 11 LEU H 3.130 . 4.460 4.115 4.098 4.136 . 0 0 "[ . 1 . 2]" 1
116 1 24 PRO HG2 1 25 ILE H 3.410 . 5.020 2.910 2.633 3.260 . 0 0 "[ . 1 . 2]" 1
117 1 7 GLU HB3 1 8 THR H 2.705 . 3.610 3.629 3.412 3.726 0.116 20 0 "[ . 1 . 2]" 1
118 1 7 GLU HB2 1 8 THR H 3.035 . 4.270 4.098 3.981 4.162 . 0 0 "[ . 1 . 2]" 1
119 1 3 PRO HG2 1 4 THR H 3.405 . 5.010 4.295 4.212 4.335 . 0 0 "[ . 1 . 2]" 1
120 1 2 LEU HB2 1 4 THR H 3.235 . 4.670 3.623 3.489 3.690 . 0 0 "[ . 1 . 2]" 1
121 1 6 GLY H 1 7 GLU HB2 3.305 . 4.810 4.801 4.671 4.837 0.027 12 0 "[ . 1 . 2]" 1
122 1 4 THR H 1 27 MET HB3 3.325 . 4.850 4.706 4.524 4.794 . 0 0 "[ . 1 . 2]" 1
123 1 9 CYS H 1 24 PRO HB2 3.425 . 5.050 4.758 4.651 4.884 . 0 0 "[ . 1 . 2]" 1
124 1 17 PRO HB3 1 18 ASP H 3.060 . 4.320 3.645 3.370 3.787 . 0 0 "[ . 1 . 2]" 1
125 1 11 LEU QB 1 12 GLY H 2.705 . 3.610 3.020 2.973 3.065 . 0 0 "[ . 1 . 2]" 1
126 1 25 ILE MD 1 26 CYS H 3.195 . 4.590 4.698 4.689 4.708 0.118 8 0 "[ . 1 . 2]" 1
127 1 25 ILE MG 1 26 CYS H 2.395 . 2.990 1.931 1.796 2.133 0.004 20 0 "[ . 1 . 2]" 1
128 1 25 ILE HG12 1 26 CYS H 3.175 . 4.550 4.307 4.297 4.314 . 0 0 "[ . 1 . 2]" 1
129 1 10 THR MG 1 23 TRP HZ2 3.040 . 4.280 4.249 4.094 4.291 0.011 20 0 "[ . 1 . 2]" 1
130 1 28 LYS QG 1 29 ASN HD21 3.440 . 5.080 2.462 2.157 2.563 . 0 0 "[ . 1 . 2]" 1
131 1 16 VAL MG1 1 19 CYS H 3.155 . 4.510 3.928 3.564 4.519 0.009 8 0 "[ . 1 . 2]" 1
132 1 23 TRP HE3 1 24 PRO HG3 3.340 . 4.880 4.899 4.884 4.916 0.036 12 0 "[ . 1 . 2]" 1
133 1 28 LYS HB2 1 28 LYS QZ 3.530 . 5.260 3.822 3.299 4.086 . 0 0 "[ . 1 . 2]" 1
134 1 10 THR MG 1 23 TRP HD1 3.310 . 4.820 4.826 4.789 4.837 0.017 17 0 "[ . 1 . 2]" 1
135 1 23 TRP HH2 1 24 PRO HG3 3.430 . 5.060 4.990 4.926 5.042 . 0 0 "[ . 1 . 2]" 1
136 1 25 ILE HB 1 26 CYS H 2.770 . 3.740 3.797 3.779 3.819 0.079 8 0 "[ . 1 . 2]" 1
137 1 11 LEU QB 1 13 THR H 2.875 . 3.950 3.611 3.520 3.673 . 0 0 "[ . 1 . 2]" 1
138 1 16 VAL HB 1 19 CYS H 3.520 . 5.240 4.320 3.975 5.230 . 0 0 "[ . 1 . 2]" 1
139 1 13 THR MG 1 15 TYR QD 3.040 . 4.280 4.370 4.345 4.387 0.107 5 0 "[ . 1 . 2]" 1
140 1 15 TYR QD 1 16 VAL MG2 2.685 . 3.570 2.805 2.515 2.956 . 0 0 "[ . 1 . 2]" 1
141 1 15 TYR QE 1 16 VAL MG2 3.015 . 4.230 2.471 2.338 2.593 . 0 0 "[ . 1 . 2]" 1
142 1 15 TYR QE 1 16 VAL MG1 3.200 . 4.600 4.564 4.364 4.630 0.030 15 0 "[ . 1 . 2]" 1
143 1 28 LYS QG 1 29 ASN HD22 3.440 . 5.080 3.083 2.947 3.484 . 0 0 "[ . 1 . 2]" 1
144 1 23 TRP HZ3 1 24 PRO HG3 3.340 . 4.880 4.673 4.642 4.706 . 0 0 "[ . 1 . 2]" 1
145 1 9 CYS HA 1 10 THR H 2.455 . 3.110 2.528 2.512 2.542 . 0 0 "[ . 1 . 2]" 1
146 1 7 GLU HA 1 8 THR H 2.255 . 2.710 2.263 2.239 2.319 . 0 0 "[ . 1 . 2]" 1
147 1 17 PRO HA 1 18 ASP H 2.315 . 2.830 2.088 2.058 2.132 . 0 0 "[ . 1 . 2]" 1
148 1 23 TRP HA 1 25 ILE H 2.730 . 3.660 3.209 2.962 3.420 . 0 0 "[ . 1 . 2]" 1
149 1 22 SER HB3 1 25 ILE H 3.515 . 5.230 5.086 4.771 5.245 0.015 17 0 "[ . 1 . 2]" 1
150 1 9 CYS H 1 24 PRO HA 3.110 . 4.420 4.170 4.122 4.218 . 0 0 "[ . 1 . 2]" 1
151 1 13 THR HB 1 14 CYS H 3.075 . 4.350 4.198 4.151 4.258 . 0 0 "[ . 1 . 2]" 1
152 1 9 CYS HB2 1 10 THR H 3.140 . 4.480 4.324 4.312 4.333 . 0 0 "[ . 1 . 2]" 1
153 1 5 CYS HB2 1 6 GLY H 2.685 . 3.570 2.735 2.521 2.794 . 0 0 "[ . 1 . 2]" 1
154 1 5 CYS HB3 1 6 GLY H 2.790 . 3.780 3.801 3.723 3.821 0.041 16 0 "[ . 1 . 2]" 1
155 1 7 GLU HG2 1 8 THR H 2.815 . 3.830 2.141 2.001 2.318 . 0 0 "[ . 1 . 2]" 1
156 1 7 GLU HG3 1 8 THR H 2.815 . 3.830 3.223 2.685 3.651 . 0 0 "[ . 1 . 2]" 1
157 1 9 CYS HB3 1 12 GLY H 2.905 . 4.010 4.104 4.094 4.117 0.107 8 0 "[ . 1 . 2]" 1
158 1 23 TRP H 1 24 PRO HA 3.255 . 4.710 4.391 4.363 4.413 . 0 0 "[ . 1 . 2]" 1
159 1 22 SER HB2 1 23 TRP H 3.125 . 4.450 4.254 4.225 4.289 . 0 0 "[ . 1 . 2]" 1
160 1 22 SER HA 1 23 TRP H 2.365 . 2.930 2.581 2.561 2.612 . 0 0 "[ . 1 . 2]" 1
161 1 25 ILE HA 1 26 CYS H 2.215 . 2.630 2.272 2.247 2.297 . 0 0 "[ . 1 . 2]" 1
162 1 17 PRO HA 1 19 CYS H 2.760 . 3.720 3.688 3.496 3.817 0.097 12 0 "[ . 1 . 2]" 1
163 1 18 ASP HA 1 19 CYS H 2.675 . 3.550 3.062 2.707 3.322 . 0 0 "[ . 1 . 2]" 1
164 1 8 THR HA 1 26 CYS H 3.650 . 5.500 2.962 2.735 3.203 . 0 0 "[ . 1 . 2]" 1
165 1 9 CYS HB2 1 13 THR H 3.390 . 4.980 1.783 1.773 1.791 0.027 5 0 "[ . 1 . 2]" 1
166 1 10 THR HA 1 23 TRP HZ2 3.435 . 5.070 4.380 4.308 4.478 . 0 0 "[ . 1 . 2]" 1
167 1 16 VAL H 1 19 CYS HB2 3.200 . 4.600 3.927 3.750 4.303 . 0 0 "[ . 1 . 2]" 1
168 1 16 VAL H 1 17 PRO HD3 3.325 . 4.850 4.706 4.339 4.918 0.068 10 0 "[ . 1 . 2]" 1
169 1 23 TRP QB 1 23 TRP HE3 2.415 . 3.030 2.598 2.594 2.602 . 0 0 "[ . 1 . 2]" 1
170 1 23 TRP HE3 1 24 PRO QD 2.575 . 3.350 2.856 2.847 2.873 . 0 0 "[ . 1 . 2]" 1
171 1 14 CYS QB 1 16 VAL H 2.685 . 3.570 3.067 2.988 3.138 . 0 0 "[ . 1 . 2]" 1
172 1 9 CYS HB3 1 13 THR H 3.125 . 4.450 2.894 2.844 2.972 . 0 0 "[ . 1 . 2]" 1
173 1 23 TRP QB 1 23 TRP HD1 2.385 . 2.970 2.588 2.584 2.590 . 0 0 "[ . 1 . 2]" 1
174 1 23 TRP HD1 1 24 PRO HA 2.725 . 3.650 3.205 3.196 3.217 . 0 0 "[ . 1 . 2]" 1
175 1 10 THR HA 1 23 TRP HD1 2.870 . 3.940 3.235 3.167 3.321 . 0 0 "[ . 1 . 2]" 1
176 1 12 GLY HA2 1 23 TRP HD1 2.985 . 4.170 3.161 2.988 3.271 . 0 0 "[ . 1 . 2]" 1
177 1 23 TRP HA 1 23 TRP HD1 2.955 . 4.110 3.275 3.260 3.286 . 0 0 "[ . 1 . 2]" 1
178 1 12 GLY HA3 1 23 TRP HD1 3.640 . 5.480 4.198 4.040 4.318 . 0 0 "[ . 1 . 2]" 1
179 1 15 TYR QD 1 16 VAL HA 3.010 . 4.220 2.773 2.674 2.865 . 0 0 "[ . 1 . 2]" 1
180 1 15 TYR QD 1 17 PRO HD3 3.330 . 4.860 3.873 3.444 4.092 . 0 0 "[ . 1 . 2]" 1
181 1 15 TYR HA 1 15 TYR QD 2.805 . 3.810 3.728 3.715 3.737 . 0 0 "[ . 1 . 2]" 1
182 1 9 CYS HB3 1 23 TRP HD1 3.620 . 5.440 5.494 5.480 5.506 0.066 17 0 "[ . 1 . 2]" 1
183 1 23 TRP HH2 1 24 PRO QD 3.070 . 4.340 4.512 4.506 4.516 0.176 15 0 "[ . 1 . 2]" 1
184 1 5 CYS HB2 1 7 GLU H 2.805 . 3.810 2.889 2.742 3.071 . 0 0 "[ . 1 . 2]" 1
185 1 7 GLU H 1 26 CYS HB2 2.925 . 4.050 3.291 3.037 3.507 . 0 0 "[ . 1 . 2]" 1
186 1 3 PRO HA 1 4 THR H 2.455 . 3.110 2.867 2.846 2.898 . 0 0 "[ . 1 . 2]" 1
187 1 4 THR H 1 27 MET HA 2.755 . 3.710 3.720 3.668 3.752 0.042 20 0 "[ . 1 . 2]" 1
188 1 9 CYS HA 1 11 LEU H 3.265 . 4.730 3.293 3.257 3.324 . 0 0 "[ . 1 . 2]" 1
189 1 3 PRO HA 1 5 CYS H 2.900 . 4.000 3.192 3.040 3.638 . 0 0 "[ . 1 . 2]" 1
190 1 9 CYS HA 1 12 GLY H 3.125 . 4.450 3.254 3.217 3.302 . 0 0 "[ . 1 . 2]" 1
191 1 3 PRO HA 1 27 MET HA 2.560 . 3.320 2.034 1.932 2.261 . 0 0 "[ . 1 . 2]" 1
192 1 19 CYS HA 1 28 LYS HA 2.645 . 3.490 3.041 1.825 3.284 . 0 0 "[ . 1 . 2]" 1
193 1 16 VAL HA 1 17 PRO HD3 2.250 . 2.700 2.230 1.932 2.417 . 0 0 "[ . 1 . 2]" 1
194 1 16 VAL HA 1 17 PRO HD2 2.320 . 2.840 2.059 1.883 2.331 . 0 0 "[ . 1 . 2]" 1
195 1 2 LEU HA 1 3 PRO QD 2.145 . 2.490 1.962 1.957 1.965 . 0 0 "[ . 1 . 2]" 1
196 1 9 CYS HA 1 9 CYS HB2 2.315 . 2.830 2.506 2.497 2.515 . 0 0 "[ . 1 . 2]" 1
197 1 19 CYS HA 1 26 CYS HB3 3.250 . 4.700 4.632 4.523 4.725 0.025 20 0 "[ . 1 . 2]" 1
198 1 27 MET HA 1 27 MET HG3 2.950 . 4.100 3.274 3.219 3.387 . 0 0 "[ . 1 . 2]" 1
199 1 27 MET HA 1 27 MET HG2 2.805 . 3.810 2.596 2.499 2.640 . 0 0 "[ . 1 . 2]" 1
200 1 22 SER HA 1 23 TRP QB 3.145 . 4.490 4.171 4.157 4.192 . 0 0 "[ . 1 . 2]" 1
201 1 14 CYS QB 1 20 SER HA 2.990 . 4.180 3.984 3.805 4.137 . 0 0 "[ . 1 . 2]" 1
202 1 7 GLU HA 1 7 GLU HG3 2.925 . 4.050 2.632 2.556 2.815 . 0 0 "[ . 1 . 2]" 1
203 1 7 GLU HA 1 7 GLU HG2 2.925 . 4.050 2.711 2.424 3.086 . 0 0 "[ . 1 . 2]" 1
204 1 15 TYR HB2 1 16 VAL HA 3.285 . 4.770 4.638 4.617 4.658 . 0 0 "[ . 1 . 2]" 1
205 1 25 ILE HA 1 26 CYS HB2 3.325 . 4.850 4.743 4.707 4.761 . 0 0 "[ . 1 . 2]" 1
206 1 2 LEU HA 1 2 LEU HG 2.655 . 3.510 3.630 3.627 3.634 0.124 20 0 "[ . 1 . 2]" 1
207 1 28 LYS HA 1 28 LYS QD 2.645 . 3.490 3.320 3.155 3.622 0.132 7 0 "[ . 1 . 2]" 1
208 1 14 CYS QB 1 19 CYS HB2 2.490 . 3.180 3.041 2.857 3.189 0.009 20 0 "[ . 1 . 2]" 1
209 1 23 TRP HA 1 24 PRO HB2 3.045 . 4.290 4.277 4.250 4.294 0.004 13 0 "[ . 1 . 2]" 1
210 1 24 PRO HB2 1 25 ILE HA 3.000 . 4.200 4.237 4.178 4.294 0.094 8 0 "[ . 1 . 2]" 1
211 1 7 GLU HB2 1 26 CYS HB2 2.750 . 3.700 3.721 3.606 3.751 0.051 14 0 "[ . 1 . 2]" 1
212 1 7 GLU HB3 1 26 CYS HB2 2.685 . 3.570 2.318 2.030 2.542 . 0 0 "[ . 1 . 2]" 1
213 1 22 SER HB2 1 27 MET HG2 2.800 . 3.800 3.502 3.465 3.547 . 0 0 "[ . 1 . 2]" 1
214 1 19 CYS HB3 1 26 CYS HB2 2.810 . 3.820 3.483 3.387 3.606 . 0 0 "[ . 1 . 2]" 1
215 1 2 LEU HA 1 2 LEU QD 2.295 . 2.790 1.876 1.798 1.983 0.002 11 0 "[ . 1 . 2]" 1
216 1 13 THR HA 1 13 THR MG 2.905 . 4.010 2.448 2.406 2.471 . 0 0 "[ . 1 . 2]" 1
217 1 25 ILE HA 1 25 ILE MG 2.370 . 2.940 2.378 2.252 2.417 . 0 0 "[ . 1 . 2]" 1
218 1 16 VAL HA 1 16 VAL MG2 2.330 . 2.860 2.333 2.229 2.421 . 0 0 "[ . 1 . 2]" 1
219 1 16 VAL HA 1 16 VAL MG1 2.455 . 3.110 2.390 2.319 2.457 . 0 0 "[ . 1 . 2]" 1
220 1 4 THR HA 1 4 THR MG 2.600 . 3.400 2.388 2.374 2.413 . 0 0 "[ . 1 . 2]" 1
221 1 16 VAL MG1 1 17 PRO HD3 2.600 . 3.400 3.340 3.209 3.419 0.019 17 0 "[ . 1 . 2]" 1
222 1 16 VAL MG2 1 17 PRO HD3 3.055 . 4.310 4.142 3.814 4.325 0.015 16 0 "[ . 1 . 2]" 1
223 1 3 PRO QD 1 4 THR MG 2.875 . 3.950 3.195 3.132 3.347 . 0 0 "[ . 1 . 2]" 1
224 1 19 CYS HB3 1 26 CYS HB3 2.330 . 2.860 2.403 2.275 2.566 . 0 0 "[ . 1 . 2]" 1
225 1 5 CYS HB2 1 26 CYS HB3 2.890 . 3.980 3.596 3.499 3.796 . 0 0 "[ . 1 . 2]" 1
226 1 28 LYS HB2 1 28 LYS QE 2.535 . 3.270 2.657 1.937 3.298 0.028 20 0 "[ . 1 . 2]" 1
227 1 16 VAL MG2 1 17 PRO HD2 2.780 . 3.760 3.487 3.273 3.779 0.019 20 0 "[ . 1 . 2]" 1
228 1 19 CYS HB3 1 27 MET H 3.305 . 4.810 4.274 4.172 4.470 . 0 0 "[ . 1 . 2]" 1
229 1 26 CYS HB2 1 27 MET H 3.375 . 4.950 4.114 4.080 4.183 . 0 0 "[ . 1 . 2]" 1
230 1 20 SER QB 1 27 MET H 3.560 . 5.320 3.691 3.587 3.831 . 0 0 "[ . 1 . 2]" 1
231 1 19 CYS HA 1 27 MET H 3.650 . 5.500 5.029 4.919 5.119 . 0 0 "[ . 1 . 2]" 1
232 1 19 CYS HA 1 29 ASN H 3.650 . 5.500 4.967 3.605 5.244 . 0 0 "[ . 1 . 2]" 1
233 1 20 SER H 1 28 LYS HB2 3.550 . 5.300 3.867 3.730 4.239 . 0 0 "[ . 1 . 2]" 1
234 1 20 SER H 1 28 LYS HB3 3.450 . 5.100 5.128 4.995 5.174 0.074 20 0 "[ . 1 . 2]" 1
235 1 19 CYS HB2 1 20 SER H 3.280 . 4.760 4.322 4.258 4.359 . 0 0 "[ . 1 . 2]" 1
236 1 22 SER H 1 27 MET H 3.255 . 4.710 2.929 2.775 3.006 . 0 0 "[ . 1 . 2]" 1
237 1 2 LEU H 1 29 ASN H 3.650 . 5.500 4.140 4.090 4.200 . 0 0 "[ . 1 . 2]" 1
238 1 26 CYS H 1 27 MET H 3.630 . 5.460 4.538 4.482 4.554 . 0 0 "[ . 1 . 2]" 1
239 1 19 CYS H 1 20 SER H 3.405 . 5.010 4.405 4.184 4.480 . 0 0 "[ . 1 . 2]" 1
240 1 14 CYS H 1 21 CYS H 3.650 . 5.500 4.980 4.803 5.065 . 0 0 "[ . 1 . 2]" 1
241 1 20 SER H 1 21 CYS H 3.500 . 5.200 4.556 4.540 4.565 . 0 0 "[ . 1 . 2]" 1
242 1 2 LEU HA 1 3 PRO HG3 3.255 . 4.710 4.360 4.347 4.396 . 0 0 "[ . 1 . 2]" 1
243 1 10 THR MG 1 23 TRP HE1 3.610 . 5.420 3.766 3.605 3.844 . 0 0 "[ . 1 . 2]" 1
244 1 24 PRO HB3 1 25 ILE H 3.115 . 4.430 4.393 4.286 4.503 0.073 8 0 "[ . 1 . 2]" 1
245 1 22 SER H 1 25 ILE MG 3.650 . 5.500 4.830 4.787 4.945 . 0 0 "[ . 1 . 2]" 1
246 1 2 LEU QD 1 28 LYS H 3.595 . 5.390 4.427 4.335 4.502 . 0 0 "[ . 1 . 2]" 1
247 1 25 ILE MG 1 27 MET H 3.650 . 5.500 4.611 4.560 4.681 . 0 0 "[ . 1 . 2]" 1
248 1 27 MET HG3 1 28 LYS H 3.450 . 5.100 5.095 5.059 5.160 0.060 12 0 "[ . 1 . 2]" 1
249 1 22 SER H 1 23 TRP HA 3.375 . 4.950 4.177 4.079 4.352 . 0 0 "[ . 1 . 2]" 1
250 1 22 SER H 1 23 TRP QB 3.650 . 5.500 4.783 4.700 4.921 . 0 0 "[ . 1 . 2]" 1
251 1 22 SER H 1 26 CYS HB2 3.650 . 5.500 5.000 4.942 5.036 . 0 0 "[ . 1 . 2]" 1
252 1 22 SER HB2 1 25 ILE H 3.650 . 5.500 4.430 4.222 4.611 . 0 0 "[ . 1 . 2]" 1
253 1 9 CYS H 1 10 THR HA 3.475 . 5.150 4.855 4.836 4.870 . 0 0 "[ . 1 . 2]" 1
254 1 9 CYS H 1 23 TRP HA 3.330 . 4.860 4.066 3.939 4.171 . 0 0 "[ . 1 . 2]" 1
255 1 4 THR H 1 27 MET HG2 3.520 . 5.240 4.850 4.801 4.991 . 0 0 "[ . 1 . 2]" 1
256 1 7 GLU H 1 8 THR H 3.320 . 4.840 4.366 4.325 4.442 . 0 0 "[ . 1 . 2]" 1
257 1 15 TYR H 1 15 TYR QE 3.650 . 5.500 4.223 4.159 4.283 . 0 0 "[ . 1 . 2]" 1
258 1 11 LEU H 1 13 THR H 3.285 . 4.770 3.863 3.810 3.893 . 0 0 "[ . 1 . 2]" 1
259 1 2 LEU H 1 27 MET HG2 3.650 . 5.500 5.470 5.395 5.539 0.039 7 0 "[ . 1 . 2]" 1
260 1 5 CYS H 1 27 MET HG2 3.650 . 5.500 5.235 4.966 5.504 0.004 7 0 "[ . 1 . 2]" 1
261 1 22 SER H 1 27 MET HB2 3.650 . 5.500 4.609 4.370 4.781 . 0 0 "[ . 1 . 2]" 1
262 1 21 CYS HA 1 27 MET H 3.650 . 5.500 3.586 3.536 3.638 . 0 0 "[ . 1 . 2]" 1
263 1 14 CYS H 1 20 SER HA 3.650 . 5.500 5.568 5.548 5.592 0.092 1 0 "[ . 1 . 2]" 1
264 1 6 GLY H 1 7 GLU HA 3.515 . 5.230 5.199 5.106 5.225 . 0 0 "[ . 1 . 2]" 1
265 1 21 CYS H 1 26 CYS HA 3.650 . 5.500 4.860 4.807 4.942 . 0 0 "[ . 1 . 2]" 1
266 1 9 CYS HA 1 23 TRP HD1 3.650 . 5.500 5.262 5.228 5.299 . 0 0 "[ . 1 . 2]" 1
267 1 9 CYS HA 1 13 THR H 3.300 . 4.800 2.988 2.870 3.109 . 0 0 "[ . 1 . 2]" 1
268 1 23 TRP HA 1 23 TRP HE3 3.150 . 4.500 4.240 4.228 4.255 . 0 0 "[ . 1 . 2]" 1
269 1 5 CYS H 1 7 GLU H 3.270 . 4.740 4.169 4.076 4.271 . 0 0 "[ . 1 . 2]" 1
270 1 8 THR H 1 26 CYS H 3.500 . 5.200 4.747 4.560 4.905 . 0 0 "[ . 1 . 2]" 1
271 1 10 THR MG 1 12 GLY H 3.650 . 5.500 5.267 5.235 5.300 . 0 0 "[ . 1 . 2]" 1
272 1 12 GLY H 1 13 THR MG 3.650 . 5.500 5.532 5.523 5.549 0.049 20 0 "[ . 1 . 2]" 1
273 1 7 GLU HB3 1 16 VAL H 3.650 . 5.500 4.488 4.412 4.755 . 0 0 "[ . 1 . 2]" 1
274 1 7 GLU HB2 1 16 VAL H 3.620 . 5.440 4.255 4.140 4.534 . 0 0 "[ . 1 . 2]" 1
275 1 28 LYS HB3 1 28 LYS QZ 3.650 . 5.500 4.647 3.673 5.011 . 0 0 "[ . 1 . 2]" 1
276 1 2 LEU H 1 4 THR MG 3.650 . 5.500 5.226 5.023 5.334 . 0 0 "[ . 1 . 2]" 1
277 1 18 ASP H 1 19 CYS HB2 3.650 . 5.500 4.923 4.666 5.123 . 0 0 "[ . 1 . 2]" 1
278 1 7 GLU HB3 1 26 CYS H 3.345 . 4.890 3.723 3.632 3.777 . 0 0 "[ . 1 . 2]" 1
279 1 26 CYS H 1 27 MET HG2 3.650 . 5.500 5.092 4.851 5.337 . 0 0 "[ . 1 . 2]" 1
280 1 19 CYS H 1 28 LYS QE 3.650 . 5.500 5.470 4.988 5.573 0.073 7 0 "[ . 1 . 2]" 1
281 1 19 CYS H 1 28 LYS QD 3.650 . 5.500 4.559 3.564 4.937 . 0 0 "[ . 1 . 2]" 1
282 1 28 LYS QD 1 29 ASN HD21 3.650 . 5.500 3.637 3.137 4.313 . 0 0 "[ . 1 . 2]" 1
283 1 19 CYS H 1 28 LYS HB2 3.650 . 5.500 5.028 4.690 5.131 . 0 0 "[ . 1 . 2]" 1
284 1 2 LEU H 1 28 LYS HA 3.460 . 5.120 4.571 4.438 4.648 . 0 0 "[ . 1 . 2]" 1
285 1 23 TRP HA 1 24 PRO HB3 3.120 . 4.440 4.083 4.060 4.100 . 0 0 "[ . 1 . 2]" 1
286 1 10 THR HA 1 24 PRO HB3 3.335 . 4.870 3.688 3.479 3.832 . 0 0 "[ . 1 . 2]" 1
287 1 3 PRO HA 1 25 ILE MD 3.650 . 5.500 5.446 5.360 5.512 0.012 8 0 "[ . 1 . 2]" 1
288 1 3 PRO HA 1 25 ILE MG 3.015 . 4.230 3.539 3.330 3.657 . 0 0 "[ . 1 . 2]" 1
289 1 3 PRO HA 1 4 THR MG 3.115 . 4.430 4.526 4.477 4.542 0.112 19 0 "[ . 1 . 2]" 1
290 1 19 CYS HA 1 28 LYS QG 3.650 . 5.500 4.371 2.704 4.610 . 0 0 "[ . 1 . 2]" 1
291 1 19 CYS HA 1 28 LYS QD 3.165 . 4.530 3.293 3.102 3.743 . 0 0 "[ . 1 . 2]" 1
292 1 19 CYS HA 1 28 LYS HB2 3.315 . 4.830 2.681 2.378 2.762 . 0 0 "[ . 1 . 2]" 1
293 1 2 LEU HB3 1 3 PRO HA 3.560 . 5.320 4.994 4.966 5.092 . 0 0 "[ . 1 . 2]" 1
294 1 3 PRO HA 1 27 MET HB3 3.325 . 4.850 3.222 3.140 3.277 . 0 0 "[ . 1 . 2]" 1
295 1 3 PRO HA 1 27 MET HG2 2.735 . 3.670 2.187 2.099 2.336 . 0 0 "[ . 1 . 2]" 1
296 1 16 VAL HB 1 19 CYS HA 3.650 . 5.500 5.104 4.888 5.524 0.024 8 0 "[ . 1 . 2]" 1
297 1 19 CYS HA 1 28 LYS QE 3.650 . 5.500 3.660 3.396 5.135 . 0 0 "[ . 1 . 2]" 1
298 1 2 LEU HA 1 4 THR MG 3.450 . 5.100 3.817 3.754 3.883 . 0 0 "[ . 1 . 2]" 1
299 1 25 ILE HA 1 25 ILE MD 2.870 . 3.940 3.806 3.801 3.812 . 0 0 "[ . 1 . 2]" 1
300 1 10 THR HA 1 10 THR MG 2.400 . 3.000 2.158 2.030 2.270 . 0 0 "[ . 1 . 2]" 1
301 1 23 TRP QB 1 24 PRO HA 2.705 . 3.610 3.396 3.392 3.403 . 0 0 "[ . 1 . 2]" 1
302 1 10 THR H 1 11 LEU QB 3.595 . 5.390 4.723 4.704 4.745 . 0 0 "[ . 1 . 2]" 1
303 1 10 THR H 1 11 LEU HG 3.510 . 5.220 4.422 4.361 4.491 . 0 0 "[ . 1 . 2]" 1
304 1 15 TYR QE 1 17 PRO HD2 3.550 . 5.300 5.281 5.110 5.403 0.103 13 0 "[ . 1 . 2]" 1
305 1 15 TYR QE 1 16 VAL HA 3.315 . 4.830 3.961 3.855 4.031 . 0 0 "[ . 1 . 2]" 1
306 1 15 TYR QE 1 17 PRO HD3 3.650 . 5.500 5.386 4.946 5.579 0.079 5 0 "[ . 1 . 2]" 1
307 1 16 VAL H 1 17 PRO HD2 3.465 . 5.130 4.795 4.618 5.070 . 0 0 "[ . 1 . 2]" 1
308 1 23 TRP HE3 1 24 PRO HA 3.305 . 4.810 4.144 4.113 4.186 . 0 0 "[ . 1 . 2]" 1
309 1 23 TRP QB 1 24 PRO HB3 3.560 . 5.320 4.906 4.872 4.934 . 0 0 "[ . 1 . 2]" 1
310 1 2 LEU QD 1 29 ASN HD22 3.650 . 5.500 5.456 5.315 5.570 0.070 20 0 "[ . 1 . 2]" 1
311 1 28 LYS QD 1 29 ASN HD22 3.650 . 5.500 3.375 3.080 4.902 . 0 0 "[ . 1 . 2]" 1
312 1 15 TYR QE 1 16 VAL HB 3.620 . 5.440 5.213 5.091 5.401 . 0 0 "[ . 1 . 2]" 1
313 1 15 TYR QD 1 16 VAL HB 3.390 . 4.980 4.755 4.633 4.898 . 0 0 "[ . 1 . 2]" 1
314 1 5 CYS HB3 1 7 GLU H 2.970 . 4.140 3.724 3.565 3.875 . 0 0 "[ . 1 . 2]" 1
315 1 14 CYS QB 1 15 TYR QD 3.640 . 5.480 5.203 5.145 5.267 . 0 0 "[ . 1 . 2]" 1
316 1 7 GLU H 1 26 CYS HB3 3.650 . 5.500 5.024 4.772 5.256 . 0 0 "[ . 1 . 2]" 1
317 1 2 LEU H 1 3 PRO QD 3.410 . 5.020 4.167 4.140 4.209 . 0 0 "[ . 1 . 2]" 1
318 1 5 CYS H 1 26 CYS HB2 3.650 . 5.500 4.934 4.717 5.421 . 0 0 "[ . 1 . 2]" 1
319 1 2 LEU H 1 27 MET HB3 2.820 . 3.840 3.287 3.181 3.355 . 0 0 "[ . 1 . 2]" 1
320 1 13 THR MG 1 16 VAL H 3.650 . 5.500 5.538 5.520 5.558 0.058 4 0 "[ . 1 . 2]" 1
321 1 2 LEU QD 1 29 ASN HD21 3.650 . 5.500 4.085 3.914 4.244 . 0 0 "[ . 1 . 2]" 1
322 1 23 TRP HD1 1 24 PRO HB2 3.650 . 5.500 5.518 5.483 5.541 0.041 12 0 "[ . 1 . 2]" 1
323 1 20 SER QB 1 28 LYS H 3.585 . 5.370 5.415 5.398 5.434 0.064 15 0 "[ . 1 . 2]" 1
324 1 4 THR MG 1 5 CYS H 3.095 . 4.390 4.277 4.251 4.318 . 0 0 "[ . 1 . 2]" 1
325 1 6 GLY H 1 26 CYS HB2 3.290 . 4.780 4.708 4.559 4.817 0.037 20 0 "[ . 1 . 2]" 1
326 1 24 PRO QD 1 25 ILE MD 3.155 . 4.510 4.087 3.993 4.200 . 0 0 "[ . 1 . 2]" 1
327 1 25 ILE MG 1 26 CYS HB2 3.190 . 4.580 3.675 3.583 3.796 . 0 0 "[ . 1 . 2]" 1
328 1 5 CYS HB2 1 16 VAL MG2 3.475 . 5.150 4.135 3.866 4.555 . 0 0 "[ . 1 . 2]" 1
329 1 5 CYS HB2 1 16 VAL MG1 3.185 . 4.570 4.207 3.814 4.391 . 0 0 "[ . 1 . 2]" 1
330 1 24 PRO QD 1 25 ILE HG13 2.630 . 3.460 3.096 2.987 3.222 . 0 0 "[ . 1 . 2]" 1
331 1 2 LEU QD 1 29 ASN HB2 3.240 . 4.680 2.851 2.733 2.954 . 0 0 "[ . 1 . 2]" 1
332 1 18 ASP HB2 1 28 LYS QD 2.975 . 4.150 3.933 2.370 4.263 0.113 15 0 "[ . 1 . 2]" 1
333 1 13 THR MG 1 14 CYS QB 3.220 . 4.640 4.294 4.270 4.334 . 0 0 "[ . 1 . 2]" 1
334 1 25 ILE MG 1 27 MET HG3 2.985 . 4.170 3.591 3.456 3.758 . 0 0 "[ . 1 . 2]" 1
335 1 25 ILE MG 1 27 MET HG2 2.960 . 4.120 3.296 3.110 3.442 . 0 0 "[ . 1 . 2]" 1
336 1 2 LEU QD 1 29 ASN HB3 3.240 . 4.680 3.683 3.531 3.770 . 0 0 "[ . 1 . 2]" 1
337 1 14 CYS QB 1 16 VAL MG1 3.275 . 4.750 4.632 4.497 4.760 0.010 20 0 "[ . 1 . 2]" 1
338 1 14 CYS QB 1 16 VAL MG2 3.650 . 5.500 3.848 3.482 4.067 . 0 0 "[ . 1 . 2]" 1
339 1 7 GLU HB2 1 14 CYS QB 3.215 . 4.630 4.543 4.368 4.659 0.029 20 0 "[ . 1 . 2]" 1
340 1 7 GLU HB2 1 26 CYS HB3 3.450 . 5.100 4.981 4.888 5.017 . 0 0 "[ . 1 . 2]" 1
341 1 7 GLU HB3 1 14 CYS QB 3.265 . 4.730 3.599 3.462 3.722 . 0 0 "[ . 1 . 2]" 1
342 1 7 GLU HB3 1 26 CYS HB3 3.455 . 5.110 3.590 3.409 3.805 . 0 0 "[ . 1 . 2]" 1
343 1 5 CYS HB3 1 16 VAL HB 2.890 . 3.980 2.850 2.595 3.040 . 0 0 "[ . 1 . 2]" 1
344 1 22 SER HB3 1 27 MET HG2 3.115 . 4.430 4.541 4.496 4.563 0.133 7 0 "[ . 1 . 2]" 1
345 1 22 SER HB3 1 27 MET HG3 2.680 . 3.560 2.978 2.820 3.077 . 0 0 "[ . 1 . 2]" 1
346 1 9 CYS HB3 1 12 GLY HA2 3.195 . 4.590 4.298 4.193 4.426 . 0 0 "[ . 1 . 2]" 1
347 1 22 SER HB2 1 27 MET HG3 2.530 . 3.260 1.770 1.757 1.802 0.043 5 0 "[ . 1 . 2]" 1
348 1 5 CYS HB2 1 16 VAL HB 3.650 . 5.500 4.472 4.194 4.632 . 0 0 "[ . 1 . 2]" 1
349 1 5 CYS HB2 1 7 GLU HB2 2.995 . 4.190 3.999 3.851 4.144 . 0 0 "[ . 1 . 2]" 1
350 1 5 CYS HB2 1 7 GLU HB3 3.145 . 4.490 3.646 3.189 3.870 . 0 0 "[ . 1 . 2]" 1
351 1 24 PRO QD 1 25 ILE HB 3.365 . 4.930 4.297 4.268 4.329 . 0 0 "[ . 1 . 2]" 1
352 1 16 VAL MG2 1 19 CYS HB2 3.120 . 4.440 3.990 3.803 4.348 . 0 0 "[ . 1 . 2]" 1
353 1 16 VAL MG1 1 19 CYS HB2 2.985 . 4.170 2.922 2.750 3.105 . 0 0 "[ . 1 . 2]" 1
354 1 16 VAL MG1 1 17 PRO HD2 2.320 . 2.840 1.973 1.796 2.340 0.004 5 0 "[ . 1 . 2]" 1
355 1 2 LEU HB3 1 3 PRO QD 2.545 . 3.290 3.272 3.155 3.302 0.012 3 0 "[ . 1 . 2]" 1
356 1 18 ASP HB3 1 28 LYS QD 2.975 . 4.150 2.915 1.735 3.870 0.065 20 0 "[ . 1 . 2]" 1
357 1 2 LEU QD 1 3 PRO QD 2.470 . 3.140 2.598 2.445 2.783 . 0 0 "[ . 1 . 2]" 1
358 1 24 PRO HA 1 25 ILE HG13 3.550 . 5.300 5.037 4.929 5.149 . 0 0 "[ . 1 . 2]" 1
359 1 1 GLY QA 1 27 MET HB3 2.830 . 3.860 3.095 3.038 3.148 . 0 0 "[ . 1 . 2]" 1
360 1 2 LEU H 1 29 ASN QB 3.145 . 4.490 3.470 3.404 3.637 . 0 0 "[ . 1 . 2]" 1
361 1 2 LEU QD 1 29 ASN QB 2.955 . 4.110 2.759 2.663 2.853 . 0 0 "[ . 1 . 2]" 1
362 1 2 LEU QD 1 29 ASN QD 3.305 . 4.810 3.976 3.819 4.119 . 0 0 "[ . 1 . 2]" 1
363 1 3 PRO QB 1 4 THR H 2.915 . 4.030 3.986 3.969 3.992 . 0 0 "[ . 1 . 2]" 1
364 1 3 PRO QB 1 5 CYS H 3.570 . 5.340 3.948 3.861 4.144 . 0 0 "[ . 1 . 2]" 1
365 1 3 PRO QB 1 25 ILE MG 3.020 . 4.240 2.475 2.210 2.844 . 0 0 "[ . 1 . 2]" 1
366 1 3 PRO QB 1 25 ILE MD 3.100 . 4.400 3.453 3.252 3.730 . 0 0 "[ . 1 . 2]" 1
367 1 5 CYS H 1 6 GLY QA 3.115 . 4.430 4.045 3.631 4.165 . 0 0 "[ . 1 . 2]" 1
368 1 5 CYS HB3 1 6 GLY QA 3.270 . 4.740 4.723 4.696 4.754 0.014 12 0 "[ . 1 . 2]" 1
369 1 6 GLY H 1 6 GLY QA 2.155 . 2.510 2.210 2.204 2.220 . 0 0 "[ . 1 . 2]" 1
370 1 7 GLU H 1 7 GLU QG 3.010 . 4.220 4.153 4.092 4.183 . 0 0 "[ . 1 . 2]" 1
371 1 7 GLU QG 1 8 THR H 2.435 . 3.070 2.106 1.991 2.193 . 0 0 "[ . 1 . 2]" 1
372 1 16 VAL HA 1 17 PRO QG 3.305 . 4.810 3.771 3.738 3.812 . 0 0 "[ . 1 . 2]" 1
373 1 17 PRO QB 1 18 ASP H 2.755 . 3.710 3.266 3.125 3.373 . 0 0 "[ . 1 . 2]" 1
374 1 17 PRO QB 1 19 CYS H 3.570 . 5.340 4.661 4.377 5.065 . 0 0 "[ . 1 . 2]" 1
375 1 17 PRO QG 1 18 ASP H 3.405 . 5.010 4.705 4.582 4.847 . 0 0 "[ . 1 . 2]" 1
376 1 18 ASP QB 1 28 LYS HB2 3.140 . 4.480 4.554 4.508 4.611 0.131 20 0 "[ . 1 . 2]" 1
377 1 18 ASP QB 1 28 LYS QD 2.620 . 3.440 2.718 1.731 3.156 0.069 20 0 "[ . 1 . 2]" 1
378 1 21 CYS H 1 21 CYS QB 2.235 . 2.670 2.276 2.270 2.284 . 0 0 "[ . 1 . 2]" 1
379 1 28 LYS HB2 1 29 ASN QD 3.570 . 5.340 4.941 4.634 5.059 . 0 0 "[ . 1 . 2]" 1
380 1 28 LYS QG 1 29 ASN QB 2.915 . 4.030 3.028 2.829 3.251 . 0 0 "[ . 1 . 2]" 1
381 1 28 LYS QG 1 29 ASN QD 3.065 . 4.330 2.364 2.121 2.487 . 0 0 "[ . 1 . 2]" 1
382 1 28 LYS QE 1 29 ASN QD 3.570 . 5.340 3.096 2.263 4.614 . 0 0 "[ . 1 . 2]" 1
383 1 29 ASN QB 1 29 ASN QD 2.435 . 3.070 2.069 2.062 2.077 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 2
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 50.777
_Distance_constraint_stats_list.Viol_max 0.152
_Distance_constraint_stats_list.Viol_rms 0.0653
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0635
_Distance_constraint_stats_list.Viol_average_violations_only 0.1269
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 22 SER 2.539 0.152 2 0 "[ . 1 . 2]"
1 25 ILE 2.539 0.152 2 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 22 SER H 1 25 ILE O 0.000 . 2.000 2.127 2.108 2.152 0.152 2 0 "[ . 1 . 2]" 2
2 1 22 SER N 1 25 ILE O 0.000 . 3.000 2.840 2.800 2.862 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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