NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
386246 |
1lgl   |
5184 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1lgl
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 320
_Distance_constraint_stats_list.Viol_count 426
_Distance_constraint_stats_list.Viol_total 437.366
_Distance_constraint_stats_list.Viol_max 0.132
_Distance_constraint_stats_list.Viol_rms 0.0144
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0034
_Distance_constraint_stats_list.Viol_average_violations_only 0.0513
_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 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 THR 2.999 0.119 10 0 "[ . 1 . 2]"
1 4 ASP 2.134 0.119 10 0 "[ . 1 . 2]"
1 5 ILE 1.569 0.070 17 0 "[ . 1 . 2]"
1 6 LYS 0.320 0.061 5 0 "[ . 1 . 2]"
1 7 CYS 2.270 0.086 13 0 "[ . 1 . 2]"
1 8 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 GLU 1.645 0.086 13 0 "[ . 1 . 2]"
1 10 SER 0.091 0.056 5 0 "[ . 1 . 2]"
1 11 TYR 0.945 0.063 12 0 "[ . 1 . 2]"
1 12 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 PRO 0.718 0.068 4 0 "[ . 1 . 2]"
1 16 VAL 1.595 0.078 17 0 "[ . 1 . 2]"
1 17 CYS 2.131 0.078 17 0 "[ . 1 . 2]"
1 18 LYS 0.650 0.067 3 0 "[ . 1 . 2]"
1 19 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 PHE 0.624 0.065 14 0 "[ . 1 . 2]"
1 22 GLY 0.179 0.067 3 0 "[ . 1 . 2]"
1 23 LYS 2.840 0.105 16 0 "[ . 1 . 2]"
1 24 THR 0.393 0.075 1 0 "[ . 1 . 2]"
1 25 ASN 0.881 0.075 1 0 "[ . 1 . 2]"
1 26 GLY 1.579 0.094 13 0 "[ . 1 . 2]"
1 27 ARG 1.415 0.094 13 0 "[ . 1 . 2]"
1 28 CYS 0.136 0.056 5 0 "[ . 1 . 2]"
1 29 VAL 1.679 0.132 8 0 "[ . 1 . 2]"
1 30 ASN 1.230 0.132 8 0 "[ . 1 . 2]"
1 31 GLY 0.978 0.063 14 0 "[ . 1 . 2]"
1 32 PHE 1.782 0.069 14 0 "[ . 1 . 2]"
1 33 CYS 2.380 0.086 9 0 "[ . 1 . 2]"
1 34 ASP 0.627 0.076 1 0 "[ . 1 . 2]"
1 35 CYS 1.261 0.078 18 0 "[ . 1 . 2]"
1 36 PHE 0.595 0.069 5 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 1 ARG HA 1 2 PRO HD2 . . 3.080 2.657 2.502 3.052 . 0 0 "[ . 1 . 2]" 1
2 1 1 ARG HA 1 2 PRO HD3 . . 2.620 2.080 1.996 2.182 . 0 0 "[ . 1 . 2]" 1
3 1 1 ARG QB 1 2 PRO HD2 . . 4.140 2.311 2.210 2.412 . 0 0 "[ . 1 . 2]" 1
4 1 1 ARG QB 1 2 PRO HD3 . . 5.010 3.313 3.110 3.451 . 0 0 "[ . 1 . 2]" 1
5 1 2 PRO HA 1 3 THR H . . 2.590 2.299 2.234 2.380 . 0 0 "[ . 1 . 2]" 1
6 1 2 PRO HA 1 34 ASP HA . . 2.800 2.250 2.192 2.335 . 0 0 "[ . 1 . 2]" 1
7 1 2 PRO HA 1 35 CYS H . . 4.070 3.770 3.584 3.875 . 0 0 "[ . 1 . 2]" 1
8 1 2 PRO HB2 1 3 THR H . . 3.480 3.088 2.871 3.289 . 0 0 "[ . 1 . 2]" 1
9 1 2 PRO HB2 1 3 THR MG . . 6.530 4.642 4.510 4.812 . 0 0 "[ . 1 . 2]" 1
10 1 2 PRO HB3 1 3 THR H . . 3.760 3.605 3.486 3.725 . 0 0 "[ . 1 . 2]" 1
11 1 3 THR H 1 3 THR MG . . 4.480 2.568 2.435 2.801 . 0 0 "[ . 1 . 2]" 1
12 1 3 THR H 1 4 ASP H . . 4.170 4.275 4.261 4.289 0.119 10 0 "[ . 1 . 2]" 1
13 1 3 THR H 1 34 ASP HA . . 3.550 3.305 3.098 3.571 0.021 17 0 "[ . 1 . 2]" 1
14 1 3 THR HA 1 4 ASP H . . 3.210 2.853 2.837 2.868 . 0 0 "[ . 1 . 2]" 1
15 1 3 THR HB 1 4 ASP H . . 2.460 2.095 1.951 2.181 . 0 0 "[ . 1 . 2]" 1
16 1 3 THR HB 1 5 ILE H . . 3.050 3.016 2.539 3.120 0.070 17 0 "[ . 1 . 2]" 1
17 1 3 THR HB 1 5 ILE QG . . 5.850 3.175 2.639 3.542 . 0 0 "[ . 1 . 2]" 1
18 1 3 THR HB 1 5 ILE MD . . 6.430 3.408 2.874 3.720 . 0 0 "[ . 1 . 2]" 1
19 1 3 THR HB 1 21 PHE HZ . . 5.470 3.529 2.789 4.397 . 0 0 "[ . 1 . 2]" 1
20 1 3 THR MG 1 4 ASP H . . 5.600 3.756 3.658 3.794 . 0 0 "[ . 1 . 2]" 1
21 1 3 THR MG 1 5 ILE H . . 6.530 4.021 3.847 4.126 . 0 0 "[ . 1 . 2]" 1
22 1 3 THR MG 1 21 PHE QD . . 8.650 4.073 3.795 4.435 . 0 0 "[ . 1 . 2]" 1
23 1 3 THR MG 1 21 PHE HZ . . 5.910 3.096 2.559 3.789 . 0 0 "[ . 1 . 2]" 1
24 1 3 THR MG 1 34 ASP HA . . 5.720 2.897 2.587 3.528 . 0 0 "[ . 1 . 2]" 1
25 1 3 THR MG 1 35 CYS H . . 5.260 3.069 2.712 3.846 . 0 0 "[ . 1 . 2]" 1
26 1 3 THR MG 1 35 CYS HB2 . . 5.600 3.565 3.012 4.335 . 0 0 "[ . 1 . 2]" 1
27 1 4 ASP H 1 4 ASP HB2 . . 3.760 3.697 3.632 3.777 0.017 18 0 "[ . 1 . 2]" 1
28 1 4 ASP H 1 4 ASP HB3 . . 3.210 2.916 2.758 3.090 . 0 0 "[ . 1 . 2]" 1
29 1 4 ASP H 1 5 ILE H . . 3.080 2.180 2.107 2.241 . 0 0 "[ . 1 . 2]" 1
30 1 4 ASP H 1 5 ILE MD . . 6.530 4.109 3.930 4.231 . 0 0 "[ . 1 . 2]" 1
31 1 5 ILE H 1 5 ILE HB . . 2.680 2.362 2.344 2.406 . 0 0 "[ . 1 . 2]" 1
32 1 5 ILE H 1 5 ILE HG12 . . 3.610 3.632 3.516 3.677 0.067 7 0 "[ . 1 . 2]" 1
33 1 5 ILE H 1 5 ILE HG13 . . 3.610 2.299 2.235 2.400 . 0 0 "[ . 1 . 2]" 1
34 1 5 ILE H 1 5 ILE QG . . 3.330 2.275 2.211 2.370 . 0 0 "[ . 1 . 2]" 1
35 1 5 ILE H 1 32 PHE QD . . 6.820 3.689 3.353 3.940 . 0 0 "[ . 1 . 2]" 1
36 1 5 ILE H 1 33 CYS H . . 4.040 3.595 3.337 3.793 . 0 0 "[ . 1 . 2]" 1
37 1 5 ILE H 1 33 CYS HB2 . . 5.500 3.602 3.488 3.749 . 0 0 "[ . 1 . 2]" 1
38 1 5 ILE HA 1 5 ILE HG12 . . 4.110 2.600 2.550 2.681 . 0 0 "[ . 1 . 2]" 1
39 1 5 ILE HA 1 5 ILE HG13 . . 4.110 2.863 2.761 2.990 . 0 0 "[ . 1 . 2]" 1
40 1 5 ILE HA 1 5 ILE QG . . 3.710 2.411 2.399 2.425 . 0 0 "[ . 1 . 2]" 1
41 1 5 ILE HA 1 6 LYS H . . 2.400 2.181 2.177 2.188 . 0 0 "[ . 1 . 2]" 1
42 1 5 ILE HB 1 33 CYS H . . 4.040 3.382 3.136 3.577 . 0 0 "[ . 1 . 2]" 1
43 1 5 ILE HB 1 33 CYS HB2 . . 2.930 2.371 2.254 2.508 . 0 0 "[ . 1 . 2]" 1
44 1 5 ILE HB 1 33 CYS HB3 . . 4.910 3.892 3.818 3.983 . 0 0 "[ . 1 . 2]" 1
45 1 5 ILE MG 1 6 LYS H . . 4.300 3.009 2.884 3.175 . 0 0 "[ . 1 . 2]" 1
46 1 5 ILE MG 1 7 CYS HA . . 6.530 4.620 4.360 4.901 . 0 0 "[ . 1 . 2]" 1
47 1 5 ILE MG 1 33 CYS H . . 6.530 3.908 3.809 3.972 . 0 0 "[ . 1 . 2]" 1
48 1 5 ILE MG 1 33 CYS HB2 . . 4.670 3.428 3.285 3.512 . 0 0 "[ . 1 . 2]" 1
49 1 5 ILE QG 1 6 LYS H . . 5.140 4.232 4.178 4.290 . 0 0 "[ . 1 . 2]" 1
50 1 5 ILE QG 1 16 VAL MG1 . . 6.450 4.200 3.790 4.477 . 0 0 "[ . 1 . 2]" 1
51 1 5 ILE MD 1 16 VAL MG1 . . 6.560 2.462 2.031 2.773 . 0 0 "[ . 1 . 2]" 1
52 1 5 ILE MD 1 21 PHE HZ . . 5.720 2.779 2.454 3.573 . 0 0 "[ . 1 . 2]" 1
53 1 6 LYS H 1 6 LYS QB . . 3.710 2.285 2.216 2.396 . 0 0 "[ . 1 . 2]" 1
54 1 6 LYS HA 1 7 CYS H . . 2.400 2.324 2.251 2.406 0.006 3 0 "[ . 1 . 2]" 1
55 1 6 LYS HA 1 32 PHE HA . . 2.710 2.521 2.322 2.680 . 0 0 "[ . 1 . 2]" 1
56 1 6 LYS HA 1 32 PHE QD . . 6.540 2.972 2.470 3.486 . 0 0 "[ . 1 . 2]" 1
57 1 6 LYS HA 1 33 CYS H . . 4.010 3.915 3.738 4.071 0.061 5 0 "[ . 1 . 2]" 1
58 1 6 LYS QB 1 7 CYS H . . 4.210 3.140 2.675 3.672 . 0 0 "[ . 1 . 2]" 1
59 1 7 CYS H 1 7 CYS HB2 . . 4.140 3.906 3.867 3.940 . 0 0 "[ . 1 . 2]" 1
60 1 7 CYS H 1 7 CYS HB3 . . 3.830 3.586 3.528 3.656 . 0 0 "[ . 1 . 2]" 1
61 1 7 CYS H 1 31 GLY HA2 . . 3.950 3.642 3.548 3.801 . 0 0 "[ . 1 . 2]" 1
62 1 7 CYS H 1 31 GLY HA3 . . 4.570 4.239 4.108 4.298 . 0 0 "[ . 1 . 2]" 1
63 1 7 CYS H 1 32 PHE HA . . 3.210 3.194 2.866 3.279 0.069 14 0 "[ . 1 . 2]" 1
64 1 7 CYS HA 1 7 CYS HB2 . . 2.590 2.522 2.500 2.551 . 0 0 "[ . 1 . 2]" 1
65 1 7 CYS HA 1 7 CYS HB3 . . 2.620 2.335 2.314 2.354 . 0 0 "[ . 1 . 2]" 1
66 1 7 CYS HA 1 8 SER H . . 2.590 2.399 2.372 2.427 . 0 0 "[ . 1 . 2]" 1
67 1 7 CYS HA 1 9 GLU H . . 3.730 3.809 3.800 3.816 0.086 13 0 "[ . 1 . 2]" 1
68 1 7 CYS HA 1 12 GLN HE22 . . 5.500 4.810 3.770 5.282 . 0 0 "[ . 1 . 2]" 1
69 1 7 CYS HB2 1 8 SER H . . 3.270 2.743 2.666 2.826 . 0 0 "[ . 1 . 2]" 1
70 1 7 CYS HB2 1 9 GLU H . . 3.170 2.355 2.252 2.470 . 0 0 "[ . 1 . 2]" 1
71 1 7 CYS HB3 1 8 SER H . . 4.290 3.853 3.798 3.896 . 0 0 "[ . 1 . 2]" 1
72 1 8 SER H 1 8 SER HB2 . . 4.140 3.641 3.589 3.671 . 0 0 "[ . 1 . 2]" 1
73 1 8 SER H 1 8 SER HB3 . . 3.790 2.843 2.758 3.075 . 0 0 "[ . 1 . 2]" 1
74 1 8 SER H 1 9 GLU H . . 2.490 2.131 2.065 2.210 . 0 0 "[ . 1 . 2]" 1
75 1 8 SER H 1 12 GLN HE22 . . 5.280 3.047 2.775 3.560 . 0 0 "[ . 1 . 2]" 1
76 1 8 SER HA 1 8 SER HB2 . . 2.830 2.483 2.456 2.595 . 0 0 "[ . 1 . 2]" 1
77 1 8 SER HA 1 8 SER HB3 . . 2.860 2.455 2.360 2.478 . 0 0 "[ . 1 . 2]" 1
78 1 9 GLU H 1 9 GLU HB2 . . 3.360 2.796 2.777 2.848 . 0 0 "[ . 1 . 2]" 1
79 1 9 GLU H 1 12 GLN HB2 . . 5.440 3.244 3.117 3.327 . 0 0 "[ . 1 . 2]" 1
80 1 9 GLU HA 1 9 GLU HB3 . . 2.830 2.708 2.563 2.864 0.034 8 0 "[ . 1 . 2]" 1
81 1 9 GLU HA 1 10 SER H . . 2.620 2.572 2.535 2.618 . 0 0 "[ . 1 . 2]" 1
82 1 9 GLU HB2 1 10 SER H . . 4.070 3.846 3.625 4.054 . 0 0 "[ . 1 . 2]" 1
83 1 9 GLU HB2 1 11 TYR QD . . 6.520 3.724 3.421 4.351 . 0 0 "[ . 1 . 2]" 1
84 1 9 GLU HB2 1 11 TYR QE . . 6.640 2.774 2.528 3.441 . 0 0 "[ . 1 . 2]" 1
85 1 9 GLU HB3 1 10 SER H . . 3.520 2.459 2.310 2.751 . 0 0 "[ . 1 . 2]" 1
86 1 9 GLU HB3 1 11 TYR H . . 3.580 2.901 2.810 3.191 . 0 0 "[ . 1 . 2]" 1
87 1 9 GLU HB3 1 11 TYR QD . . 6.460 2.445 2.278 3.188 . 0 0 "[ . 1 . 2]" 1
88 1 9 GLU HB3 1 11 TYR QE . . 6.920 2.614 2.513 2.764 . 0 0 "[ . 1 . 2]" 1
89 1 10 SER H 1 10 SER HB2 . . 2.990 2.331 2.265 2.418 . 0 0 "[ . 1 . 2]" 1
90 1 10 SER H 1 10 SER HB3 . . 3.700 3.546 3.521 3.570 . 0 0 "[ . 1 . 2]" 1
91 1 10 SER H 1 11 TYR H . . 3.550 2.378 2.366 2.423 . 0 0 "[ . 1 . 2]" 1
92 1 10 SER H 1 28 CYS HB2 . . 5.500 3.913 3.738 4.147 . 0 0 "[ . 1 . 2]" 1
93 1 10 SER H 1 28 CYS HB3 . . 5.440 4.231 4.119 4.362 . 0 0 "[ . 1 . 2]" 1
94 1 10 SER HA 1 13 CYS H . . 4.140 3.369 3.283 3.453 . 0 0 "[ . 1 . 2]" 1
95 1 10 SER HA 1 13 CYS HB2 . . 4.380 3.385 3.267 3.598 . 0 0 "[ . 1 . 2]" 1
96 1 10 SER HA 1 27 ARG HA . . 3.920 3.003 2.718 3.398 . 0 0 "[ . 1 . 2]" 1
97 1 10 SER HA 1 28 CYS H . . 2.930 2.508 2.323 2.790 . 0 0 "[ . 1 . 2]" 1
98 1 10 SER HA 1 28 CYS HB2 . . 2.620 2.247 2.139 2.414 . 0 0 "[ . 1 . 2]" 1
99 1 10 SER HA 1 28 CYS HB3 . . 3.640 3.436 3.052 3.696 0.056 5 0 "[ . 1 . 2]" 1
100 1 10 SER HB2 1 28 CYS H . . 5.500 4.035 3.834 4.211 . 0 0 "[ . 1 . 2]" 1
101 1 10 SER HB3 1 11 TYR H . . 4.290 3.813 3.743 3.912 . 0 0 "[ . 1 . 2]" 1
102 1 10 SER HB3 1 27 ARG HA . . 3.140 2.458 2.279 2.734 . 0 0 "[ . 1 . 2]" 1
103 1 10 SER HB3 1 28 CYS H . . 4.350 3.257 3.080 3.519 . 0 0 "[ . 1 . 2]" 1
104 1 11 TYR H 1 11 TYR HB2 . . 3.390 3.437 3.429 3.453 0.063 12 0 "[ . 1 . 2]" 1
105 1 11 TYR H 1 11 TYR HB3 . . 2.830 2.268 2.208 2.509 . 0 0 "[ . 1 . 2]" 1
106 1 11 TYR H 1 12 GLN H . . 3.330 2.579 2.559 2.590 . 0 0 "[ . 1 . 2]" 1
107 1 11 TYR HA 1 11 TYR HB2 . . 2.590 2.461 2.438 2.550 . 0 0 "[ . 1 . 2]" 1
108 1 11 TYR HA 1 11 TYR HB3 . . 2.710 2.594 2.499 2.622 . 0 0 "[ . 1 . 2]" 1
109 1 11 TYR HA 1 13 CYS H . . 4.420 3.770 3.686 3.872 . 0 0 "[ . 1 . 2]" 1
110 1 11 TYR HA 1 14 PHE H . . 4.760 3.120 2.944 3.224 . 0 0 "[ . 1 . 2]" 1
111 1 11 TYR HA 1 14 PHE HB2 . . 4.510 3.650 3.414 3.881 . 0 0 "[ . 1 . 2]" 1
112 1 11 TYR HB3 1 14 PHE QD . . 6.850 5.158 4.692 5.324 . 0 0 "[ . 1 . 2]" 1
113 1 12 GLN H 1 12 GLN HB2 . . 2.860 2.432 2.420 2.451 . 0 0 "[ . 1 . 2]" 1
114 1 12 GLN H 1 12 GLN HB3 . . 3.790 3.565 3.561 3.572 . 0 0 "[ . 1 . 2]" 1
115 1 12 GLN H 1 12 GLN HG2 . . 4.230 3.587 3.347 3.679 . 0 0 "[ . 1 . 2]" 1
116 1 12 GLN H 1 12 GLN HG3 . . 3.390 2.259 2.209 2.318 . 0 0 "[ . 1 . 2]" 1
117 1 12 GLN H 1 13 CYS H . . 2.960 2.456 2.413 2.514 . 0 0 "[ . 1 . 2]" 1
118 1 12 GLN HA 1 12 GLN HB3 . . 3.050 2.519 2.509 2.525 . 0 0 "[ . 1 . 2]" 1
119 1 12 GLN HA 1 12 GLN HG2 . . 3.860 2.609 2.459 2.683 . 0 0 "[ . 1 . 2]" 1
120 1 12 GLN HA 1 12 GLN HG3 . . 3.760 2.866 2.770 3.095 . 0 0 "[ . 1 . 2]" 1
121 1 12 GLN HA 1 15 PRO QG . . 6.380 3.549 3.456 3.655 . 0 0 "[ . 1 . 2]" 1
122 1 12 GLN HB2 1 13 CYS H . . 4.420 2.998 2.885 3.081 . 0 0 "[ . 1 . 2]" 1
123 1 13 CYS H 1 13 CYS HB2 . . 2.830 2.450 2.411 2.482 . 0 0 "[ . 1 . 2]" 1
124 1 13 CYS H 1 13 CYS HB3 . . 3.610 3.599 3.589 3.606 . 0 0 "[ . 1 . 2]" 1
125 1 13 CYS H 1 14 PHE H . . 2.860 2.274 2.262 2.286 . 0 0 "[ . 1 . 2]" 1
126 1 13 CYS HA 1 16 VAL H . . 4.290 3.551 3.492 3.601 . 0 0 "[ . 1 . 2]" 1
127 1 13 CYS HA 1 16 VAL HB . . 3.760 2.535 2.326 2.697 . 0 0 "[ . 1 . 2]" 1
128 1 13 CYS HA 1 16 VAL MG1 . . 5.630 2.975 2.840 3.206 . 0 0 "[ . 1 . 2]" 1
129 1 13 CYS HA 1 16 VAL MG2 . . 5.910 3.758 3.474 3.966 . 0 0 "[ . 1 . 2]" 1
130 1 13 CYS HA 1 17 CYS H . . 4.380 4.199 4.152 4.241 . 0 0 "[ . 1 . 2]" 1
131 1 13 CYS HB2 1 14 PHE H . . 3.670 2.977 2.925 3.092 . 0 0 "[ . 1 . 2]" 1
132 1 13 CYS HB2 1 26 GLY HA3 . . 4.290 3.518 3.017 3.941 . 0 0 "[ . 1 . 2]" 1
133 1 13 CYS HB3 1 14 PHE H . . 4.630 3.988 3.925 4.098 . 0 0 "[ . 1 . 2]" 1
134 1 13 CYS HB3 1 16 VAL MG1 . . 4.640 3.725 3.711 3.744 . 0 0 "[ . 1 . 2]" 1
135 1 13 CYS HB3 1 26 GLY HA3 . . 3.920 3.324 2.898 3.646 . 0 0 "[ . 1 . 2]" 1
136 1 13 CYS HB3 1 27 ARG H . . 5.500 4.091 3.721 4.573 . 0 0 "[ . 1 . 2]" 1
137 1 13 CYS HB3 1 28 CYS HA . . 5.500 4.889 4.455 5.226 . 0 0 "[ . 1 . 2]" 1
138 1 14 PHE H 1 14 PHE HB2 . . 3.240 2.887 2.870 2.900 . 0 0 "[ . 1 . 2]" 1
139 1 14 PHE H 1 14 PHE HB3 . . 2.900 1.931 1.927 1.937 . 0 0 "[ . 1 . 2]" 1
140 1 14 PHE H 1 15 PRO QG . . 6.380 4.006 3.985 4.035 . 0 0 "[ . 1 . 2]" 1
141 1 14 PHE H 1 15 PRO QD . . 4.980 2.077 2.054 2.106 . 0 0 "[ . 1 . 2]" 1
142 1 14 PHE HA 1 14 PHE HB2 . . 2.830 2.336 2.332 2.341 . 0 0 "[ . 1 . 2]" 1
143 1 14 PHE HA 1 14 PHE HB3 . . 2.990 2.979 2.973 2.986 . 0 0 "[ . 1 . 2]" 1
144 1 14 PHE HA 1 17 CYS H . . 4.420 3.602 3.536 3.690 . 0 0 "[ . 1 . 2]" 1
145 1 14 PHE HA 1 17 CYS HB2 . . 3.920 3.086 2.990 3.276 . 0 0 "[ . 1 . 2]" 1
146 1 14 PHE HA 1 18 LYS H . . 5.070 4.320 4.151 4.448 . 0 0 "[ . 1 . 2]" 1
147 1 14 PHE HA 1 26 GLY H . . 4.820 2.441 2.350 2.600 . 0 0 "[ . 1 . 2]" 1
148 1 14 PHE HB2 1 15 PRO QD . . 4.520 3.370 3.363 3.377 . 0 0 "[ . 1 . 2]" 1
149 1 14 PHE HB3 1 15 PRO QD . . 4.210 1.891 1.880 1.900 . 0 0 "[ . 1 . 2]" 1
150 1 15 PRO HA 1 18 LYS H . . 3.860 3.151 3.071 3.281 . 0 0 "[ . 1 . 2]" 1
151 1 15 PRO HA 1 18 LYS QB . . 4.830 2.534 2.392 2.730 . 0 0 "[ . 1 . 2]" 1
152 1 15 PRO HB2 1 16 VAL H . . 3.390 3.401 3.265 3.458 0.068 4 0 "[ . 1 . 2]" 1
153 1 15 PRO HB2 1 16 VAL HA . . 4.630 4.153 4.078 4.196 . 0 0 "[ . 1 . 2]" 1
154 1 15 PRO QG 1 16 VAL H . . 5.450 2.893 2.751 2.955 . 0 0 "[ . 1 . 2]" 1
155 1 15 PRO QD 1 16 VAL H . . 5.110 2.240 2.234 2.244 . 0 0 "[ . 1 . 2]" 1
156 1 16 VAL H 1 16 VAL HB . . 2.960 1.986 1.969 2.028 . 0 0 "[ . 1 . 2]" 1
157 1 16 VAL H 1 16 VAL MG2 . . 4.760 3.046 2.778 3.186 . 0 0 "[ . 1 . 2]" 1
158 1 16 VAL H 1 17 CYS H . . 2.900 2.592 2.513 2.743 . 0 0 "[ . 1 . 2]" 1
159 1 16 VAL HA 1 17 CYS H . . 3.580 3.580 3.569 3.598 0.018 15 0 "[ . 1 . 2]" 1
160 1 16 VAL HA 1 20 ARG H . . 4.200 3.801 3.552 3.994 . 0 0 "[ . 1 . 2]" 1
161 1 16 VAL HB 1 17 CYS H . . 3.210 3.201 3.012 3.288 0.078 17 0 "[ . 1 . 2]" 1
162 1 16 VAL MG1 1 17 CYS H . . 5.260 2.659 2.563 2.793 . 0 0 "[ . 1 . 2]" 1
163 1 16 VAL MG1 1 17 CYS HA . . 5.940 2.908 2.843 2.978 . 0 0 "[ . 1 . 2]" 1
164 1 16 VAL MG1 1 17 CYS HB2 . . 6.530 4.099 3.985 4.228 . 0 0 "[ . 1 . 2]" 1
165 1 16 VAL MG1 1 21 PHE QE . . 6.980 3.318 2.596 3.827 . 0 0 "[ . 1 . 2]" 1
166 1 17 CYS H 1 17 CYS HB2 . . 2.650 2.355 2.299 2.414 . 0 0 "[ . 1 . 2]" 1
167 1 17 CYS H 1 17 CYS HB3 . . 3.520 3.552 3.534 3.569 0.049 2 0 "[ . 1 . 2]" 1
168 1 17 CYS H 1 18 LYS H . . 2.930 2.442 2.418 2.490 . 0 0 "[ . 1 . 2]" 1
169 1 17 CYS HA 1 17 CYS HB3 . . 2.900 2.530 2.493 2.566 . 0 0 "[ . 1 . 2]" 1
170 1 17 CYS HA 1 20 ARG H . . 4.260 3.522 3.303 3.765 . 0 0 "[ . 1 . 2]" 1
171 1 17 CYS HA 1 21 PHE H . . 3.760 2.977 2.814 3.068 . 0 0 "[ . 1 . 2]" 1
172 1 17 CYS HA 1 21 PHE HB2 . . 3.450 3.062 2.328 3.515 0.065 14 0 "[ . 1 . 2]" 1
173 1 17 CYS HA 1 21 PHE QD . . 5.480 2.252 2.206 2.325 . 0 0 "[ . 1 . 2]" 1
174 1 17 CYS HB2 1 18 LYS H . . 3.080 2.746 2.670 2.809 . 0 0 "[ . 1 . 2]" 1
175 1 17 CYS HB2 1 23 LYS HB2 . . 4.230 3.850 3.478 4.287 0.057 12 0 "[ . 1 . 2]" 1
176 1 17 CYS HB3 1 18 LYS H . . 4.110 3.693 3.573 3.806 . 0 0 "[ . 1 . 2]" 1
177 1 17 CYS HB3 1 25 ASN H . . 5.500 4.609 4.313 5.062 . 0 0 "[ . 1 . 2]" 1
178 1 18 LYS H 1 18 LYS QB . . 3.680 2.204 2.196 2.212 . 0 0 "[ . 1 . 2]" 1
179 1 18 LYS H 1 19 SER H . . 2.960 2.550 2.495 2.640 . 0 0 "[ . 1 . 2]" 1
180 1 18 LYS HA 1 22 GLY H . . 3.580 3.309 2.947 3.647 0.067 3 0 "[ . 1 . 2]" 1
181 1 18 LYS HA 1 23 LYS H . . 2.800 2.765 2.468 2.859 0.059 16 0 "[ . 1 . 2]" 1
182 1 18 LYS QB 1 19 SER H . . 3.990 2.872 2.794 2.939 . 0 0 "[ . 1 . 2]" 1
183 1 18 LYS QB 1 24 THR HA . . 6.380 4.644 4.151 4.995 . 0 0 "[ . 1 . 2]" 1
184 1 19 SER H 1 19 SER HA . . 2.900 2.827 2.810 2.849 . 0 0 "[ . 1 . 2]" 1
185 1 19 SER H 1 20 ARG H . . 2.960 2.577 2.516 2.670 . 0 0 "[ . 1 . 2]" 1
186 1 20 ARG H 1 20 ARG HB2 . . 3.580 2.563 2.382 2.724 . 0 0 "[ . 1 . 2]" 1
187 1 20 ARG H 1 20 ARG HB3 . . 2.860 2.502 2.327 2.710 . 0 0 "[ . 1 . 2]" 1
188 1 20 ARG H 1 20 ARG HG2 . . 5.280 4.485 4.352 4.634 . 0 0 "[ . 1 . 2]" 1
189 1 20 ARG H 1 20 ARG HG3 . . 5.280 4.449 4.284 4.605 . 0 0 "[ . 1 . 2]" 1
190 1 20 ARG H 1 20 ARG QG . . 4.760 3.972 3.925 4.011 . 0 0 "[ . 1 . 2]" 1
191 1 20 ARG H 1 21 PHE H . . 2.830 2.477 2.324 2.613 . 0 0 "[ . 1 . 2]" 1
192 1 20 ARG H 1 22 GLY H . 3.000 4.290 3.525 3.456 3.647 . 0 0 "[ . 1 . 2]" 1
193 1 20 ARG HA 1 20 ARG HB2 . . 3.050 2.528 2.435 2.640 . 0 0 "[ . 1 . 2]" 1
194 1 20 ARG HB2 1 20 ARG QG . . 2.600 2.334 2.179 2.451 . 0 0 "[ . 1 . 2]" 1
195 1 20 ARG HB2 1 20 ARG HE . . 5.160 4.086 2.318 4.621 . 0 0 "[ . 1 . 2]" 1
196 1 20 ARG HB2 1 21 PHE H . . 4.110 3.753 3.679 3.845 . 0 0 "[ . 1 . 2]" 1
197 1 20 ARG HB2 1 21 PHE QD . . 6.630 4.358 3.721 4.839 . 0 0 "[ . 1 . 2]" 1
198 1 20 ARG HB2 1 21 PHE QE . . 6.470 4.699 4.285 4.908 . 0 0 "[ . 1 . 2]" 1
199 1 20 ARG HB3 1 20 ARG HE . . 5.500 4.193 2.674 5.182 . 0 0 "[ . 1 . 2]" 1
200 1 20 ARG HB3 1 21 PHE H . . 3.480 2.444 2.278 2.773 . 0 0 "[ . 1 . 2]" 1
201 1 20 ARG HB3 1 21 PHE QD . . 6.880 2.840 2.300 3.403 . 0 0 "[ . 1 . 2]" 1
202 1 21 PHE H 1 21 PHE HB2 . . 2.930 2.276 2.148 2.422 . 0 0 "[ . 1 . 2]" 1
203 1 21 PHE H 1 21 PHE HB3 . . 3.520 3.505 3.443 3.560 0.040 11 0 "[ . 1 . 2]" 1
204 1 21 PHE H 1 22 GLY H . . 2.650 2.193 2.121 2.277 . 0 0 "[ . 1 . 2]" 1
205 1 21 PHE H 1 22 GLY QA . . 5.730 4.116 4.030 4.189 . 0 0 "[ . 1 . 2]" 1
206 1 21 PHE HA 1 21 PHE HB3 . . 2.830 2.583 2.508 2.650 . 0 0 "[ . 1 . 2]" 1
207 1 21 PHE HB2 1 22 GLY H . . 4.320 3.004 2.847 3.260 . 0 0 "[ . 1 . 2]" 1
208 1 21 PHE HB2 1 23 LYS H . . 3.830 2.875 2.535 3.384 . 0 0 "[ . 1 . 2]" 1
209 1 21 PHE HB2 1 23 LYS QG . . 5.420 3.101 2.258 4.863 . 0 0 "[ . 1 . 2]" 1
210 1 21 PHE HB3 1 23 LYS H . . 4.690 3.807 3.468 4.620 . 0 0 "[ . 1 . 2]" 1
211 1 21 PHE HB3 1 23 LYS QG . . 5.110 2.884 2.167 4.616 . 0 0 "[ . 1 . 2]" 1
212 1 22 GLY H 1 23 LYS H . . 3.050 2.420 2.343 2.523 . 0 0 "[ . 1 . 2]" 1
213 1 22 GLY QA 1 23 LYS H . . 4.110 2.870 2.762 2.914 . 0 0 "[ . 1 . 2]" 1
214 1 23 LYS H 1 23 LYS HB2 . . 2.740 2.322 2.178 2.396 . 0 0 "[ . 1 . 2]" 1
215 1 23 LYS H 1 23 LYS HB3 . . 3.480 3.476 3.069 3.585 0.105 16 0 "[ . 1 . 2]" 1
216 1 23 LYS H 1 23 LYS HG2 . . 5.250 3.533 2.633 4.684 . 0 0 "[ . 1 . 2]" 1
217 1 23 LYS H 1 23 LYS HG3 . . 5.250 3.397 2.623 4.545 . 0 0 "[ . 1 . 2]" 1
218 1 23 LYS H 1 23 LYS QG . . 4.440 3.010 2.521 4.082 . 0 0 "[ . 1 . 2]" 1
219 1 23 LYS HA 1 24 THR H . . 2.740 2.560 2.464 2.760 0.020 3 0 "[ . 1 . 2]" 1
220 1 23 LYS HB2 1 23 LYS QD . . 3.370 2.742 2.282 3.170 . 0 0 "[ . 1 . 2]" 1
221 1 23 LYS HB2 1 24 THR H . . 4.230 3.713 3.462 4.129 . 0 0 "[ . 1 . 2]" 1
222 1 23 LYS HB2 1 35 CYS HB2 . . 4.970 4.078 3.861 4.303 . 0 0 "[ . 1 . 2]" 1
223 1 23 LYS HB2 1 35 CYS HB3 . . 2.650 2.601 2.473 2.719 0.069 14 0 "[ . 1 . 2]" 1
224 1 23 LYS HB3 1 24 THR H . . 3.170 2.425 2.228 2.921 . 0 0 "[ . 1 . 2]" 1
225 1 23 LYS HB3 1 25 ASN H . . 3.210 2.925 2.659 3.167 . 0 0 "[ . 1 . 2]" 1
226 1 23 LYS HB3 1 35 CYS HB3 . . 3.610 3.166 2.760 3.559 . 0 0 "[ . 1 . 2]" 1
227 1 23 LYS HB3 1 36 PHE H . . 4.040 3.037 2.705 3.373 . 0 0 "[ . 1 . 2]" 1
228 1 23 LYS HG2 1 36 PHE H . . 5.500 4.778 2.777 5.565 0.065 15 0 "[ . 1 . 2]" 1
229 1 23 LYS HG3 1 36 PHE H . . 5.500 4.668 3.878 5.569 0.069 5 0 "[ . 1 . 2]" 1
230 1 23 LYS QG 1 24 THR H . . 6.380 3.629 2.239 4.201 . 0 0 "[ . 1 . 2]" 1
231 1 23 LYS QG 1 35 CYS HB3 . . 4.400 2.905 2.328 4.009 . 0 0 "[ . 1 . 2]" 1
232 1 23 LYS QD 1 24 THR H . . 6.380 3.976 3.272 4.562 . 0 0 "[ . 1 . 2]" 1
233 1 24 THR H 1 24 THR HB . . 3.550 3.484 3.438 3.617 0.067 3 0 "[ . 1 . 2]" 1
234 1 24 THR H 1 24 THR MG . . 3.990 2.354 1.986 2.531 . 0 0 "[ . 1 . 2]" 1
235 1 24 THR H 1 25 ASN H . . 2.800 2.416 2.112 2.492 . 0 0 "[ . 1 . 2]" 1
236 1 24 THR HA 1 24 THR HB . . 2.900 2.580 2.383 2.659 . 0 0 "[ . 1 . 2]" 1
237 1 24 THR HA 1 25 ASN H . . 3.650 3.566 3.542 3.596 . 0 0 "[ . 1 . 2]" 1
238 1 24 THR HB 1 25 ASN H . . 4.110 3.792 3.612 4.185 0.075 1 0 "[ . 1 . 2]" 1
239 1 24 THR MG 1 25 ASN H . . 6.370 3.998 3.534 4.170 . 0 0 "[ . 1 . 2]" 1
240 1 25 ASN H 1 25 ASN HB2 . . 3.550 3.286 3.204 3.351 . 0 0 "[ . 1 . 2]" 1
241 1 25 ASN H 1 25 ASN HB3 . . 3.080 3.078 2.995 3.133 0.053 5 0 "[ . 1 . 2]" 1
242 1 25 ASN H 1 25 ASN HD21 . . 5.380 5.096 4.802 5.431 0.051 10 0 "[ . 1 . 2]" 1
243 1 25 ASN H 1 36 PHE H . . 3.610 3.235 3.069 3.426 . 0 0 "[ . 1 . 2]" 1
244 1 25 ASN HA 1 25 ASN HB2 . . 2.930 2.596 2.565 2.643 . 0 0 "[ . 1 . 2]" 1
245 1 25 ASN HA 1 26 GLY H . . 2.860 2.510 2.461 2.551 . 0 0 "[ . 1 . 2]" 1
246 1 25 ASN HB3 1 26 GLY H . . 3.580 3.481 3.335 3.634 0.054 20 0 "[ . 1 . 2]" 1
247 1 25 ASN HB3 1 36 PHE H . . 4.910 4.408 4.225 4.707 . 0 0 "[ . 1 . 2]" 1
248 1 25 ASN HB3 1 36 PHE QD . . 6.630 3.719 3.400 4.093 . 0 0 "[ . 1 . 2]" 1
249 1 26 GLY H 1 27 ARG H . . 4.350 4.398 4.309 4.444 0.094 13 0 "[ . 1 . 2]" 1
250 1 26 GLY HA2 1 27 ARG H . . 2.590 2.372 2.298 2.506 . 0 0 "[ . 1 . 2]" 1
251 1 26 GLY HA2 1 35 CYS HA . . 2.900 2.380 2.246 2.529 . 0 0 "[ . 1 . 2]" 1
252 1 26 GLY HA2 1 36 PHE H . . 3.760 3.179 2.919 3.384 . 0 0 "[ . 1 . 2]" 1
253 1 26 GLY HA3 1 27 ARG H . . 2.960 2.915 2.739 3.032 0.072 14 0 "[ . 1 . 2]" 1
254 1 26 GLY HA3 1 35 CYS HA . . 3.480 3.013 2.606 3.367 . 0 0 "[ . 1 . 2]" 1
255 1 27 ARG H 1 33 CYS HA . . 4.720 4.391 4.176 4.627 . 0 0 "[ . 1 . 2]" 1
256 1 27 ARG H 1 34 ASP H . . 3.050 2.694 2.511 2.971 . 0 0 "[ . 1 . 2]" 1
257 1 27 ARG H 1 34 ASP HB2 . . 5.500 4.780 4.479 5.057 . 0 0 "[ . 1 . 2]" 1
258 1 27 ARG H 1 34 ASP HB3 . . 4.850 3.368 3.053 3.583 . 0 0 "[ . 1 . 2]" 1
259 1 27 ARG H 1 35 CYS HA . . 4.350 3.746 3.599 3.920 . 0 0 "[ . 1 . 2]" 1
260 1 27 ARG H 1 36 PHE QE . . 7.620 2.942 2.590 3.570 . 0 0 "[ . 1 . 2]" 1
261 1 27 ARG HA 1 28 CYS H . . 2.520 2.431 2.312 2.549 0.029 7 0 "[ . 1 . 2]" 1
262 1 27 ARG QB 1 29 VAL MG2 . . 6.260 3.093 2.580 3.830 . 0 0 "[ . 1 . 2]" 1
263 1 27 ARG QB 1 36 PHE QE . . 7.880 2.528 2.159 3.275 . 0 0 "[ . 1 . 2]" 1
264 1 28 CYS H 1 28 CYS HB2 . . 3.050 2.502 2.417 2.573 . 0 0 "[ . 1 . 2]" 1
265 1 28 CYS H 1 28 CYS HB3 . . 2.900 2.636 2.572 2.714 . 0 0 "[ . 1 . 2]" 1
266 1 28 CYS H 1 29 VAL MG2 . . 6.530 4.235 4.154 4.311 . 0 0 "[ . 1 . 2]" 1
267 1 28 CYS HA 1 28 CYS HB2 . . 2.960 2.556 2.521 2.601 . 0 0 "[ . 1 . 2]" 1
268 1 28 CYS HA 1 29 VAL H . . 2.430 2.256 2.229 2.302 . 0 0 "[ . 1 . 2]" 1
269 1 28 CYS HA 1 29 VAL MG2 . . 6.530 3.846 3.773 3.947 . 0 0 "[ . 1 . 2]" 1
270 1 28 CYS HA 1 34 ASP H . . 3.700 3.448 3.339 3.554 . 0 0 "[ . 1 . 2]" 1
271 1 29 VAL H 1 29 VAL HB . . 3.020 2.382 2.347 2.423 . 0 0 "[ . 1 . 2]" 1
272 1 29 VAL H 1 32 PHE H . . 3.300 3.311 3.194 3.360 0.060 14 0 "[ . 1 . 2]" 1
273 1 29 VAL H 1 33 CYS HA . . 3.610 3.245 3.086 3.385 . 0 0 "[ . 1 . 2]" 1
274 1 29 VAL HA 1 30 ASN H . . 2.400 2.198 2.183 2.206 . 0 0 "[ . 1 . 2]" 1
275 1 29 VAL HA 1 31 GLY H . . 5.000 3.874 3.665 3.941 . 0 0 "[ . 1 . 2]" 1
276 1 29 VAL HB 1 34 ASP HB2 . . 4.420 2.699 2.526 2.930 . 0 0 "[ . 1 . 2]" 1
277 1 29 VAL MG1 1 30 ASN H . . 4.880 3.181 2.992 3.237 . 0 0 "[ . 1 . 2]" 1
278 1 29 VAL MG1 1 30 ASN HB2 . 3.000 4.820 2.944 2.868 3.061 0.132 8 0 "[ . 1 . 2]" 1
279 1 29 VAL MG1 1 30 ASN HD21 . . 6.530 3.332 2.941 4.738 . 0 0 "[ . 1 . 2]" 1
280 1 29 VAL MG1 1 30 ASN HD22 . . 6.530 3.166 2.875 4.285 . 0 0 "[ . 1 . 2]" 1
281 1 29 VAL MG1 1 34 ASP HB2 . . 6.120 3.851 3.736 3.992 . 0 0 "[ . 1 . 2]" 1
282 1 29 VAL MG2 1 30 ASN H . . 6.530 4.176 4.097 4.214 . 0 0 "[ . 1 . 2]" 1
283 1 29 VAL MG2 1 34 ASP H . . 6.340 3.580 3.370 3.817 . 0 0 "[ . 1 . 2]" 1
284 1 29 VAL MG2 1 34 ASP HB2 . . 4.610 2.608 2.478 2.863 . 0 0 "[ . 1 . 2]" 1
285 1 29 VAL MG2 1 34 ASP HB3 . . 4.110 2.387 2.263 2.592 . 0 0 "[ . 1 . 2]" 1
286 1 30 ASN H 1 30 ASN HA . . 2.460 2.167 2.166 2.170 . 0 0 "[ . 1 . 2]" 1
287 1 30 ASN H 1 31 GLY H . . 3.170 2.698 2.672 2.772 . 0 0 "[ . 1 . 2]" 1
288 1 30 ASN HA 1 30 ASN HB3 . . 2.960 2.504 2.492 2.540 . 0 0 "[ . 1 . 2]" 1
289 1 30 ASN HA 1 31 GLY H . . 2.990 2.967 2.924 3.005 0.015 14 0 "[ . 1 . 2]" 1
290 1 31 GLY H 1 31 GLY HA2 . . 2.590 2.293 2.281 2.316 . 0 0 "[ . 1 . 2]" 1
291 1 31 GLY H 1 31 GLY HA3 . . 2.860 2.902 2.890 2.923 0.063 14 0 "[ . 1 . 2]" 1
292 1 31 GLY H 1 32 PHE H . . 2.960 2.411 2.375 2.438 . 0 0 "[ . 1 . 2]" 1
293 1 31 GLY HA2 1 32 PHE H . . 3.330 3.278 3.227 3.380 0.050 14 0 "[ . 1 . 2]" 1
294 1 31 GLY HA3 1 32 PHE H . . 3.450 3.425 3.330 3.465 0.015 5 0 "[ . 1 . 2]" 1
295 1 32 PHE H 1 32 PHE HB2 . . 2.930 2.509 2.358 2.598 . 0 0 "[ . 1 . 2]" 1
296 1 32 PHE H 1 32 PHE HB3 . . 3.760 3.650 3.568 3.730 . 0 0 "[ . 1 . 2]" 1
297 1 32 PHE H 1 33 CYS H . . 4.450 4.425 4.403 4.475 0.025 14 0 "[ . 1 . 2]" 1
298 1 32 PHE HA 1 32 PHE HB3 . . 2.830 2.655 2.583 2.716 . 0 0 "[ . 1 . 2]" 1
299 1 32 PHE HA 1 33 CYS H . . 2.490 2.340 2.310 2.378 . 0 0 "[ . 1 . 2]" 1
300 1 32 PHE HB2 1 33 CYS H . . 4.110 4.117 4.021 4.168 0.058 11 0 "[ . 1 . 2]" 1
301 1 32 PHE HB3 1 33 CYS H . . 3.050 2.942 2.874 3.003 . 0 0 "[ . 1 . 2]" 1
302 1 33 CYS H 1 33 CYS HB2 . . 2.680 2.386 2.358 2.423 . 0 0 "[ . 1 . 2]" 1
303 1 33 CYS H 1 33 CYS HB3 . . 3.480 3.557 3.553 3.566 0.086 9 0 "[ . 1 . 2]" 1
304 1 33 CYS HA 1 33 CYS HB3 . . 2.860 2.513 2.494 2.529 . 0 0 "[ . 1 . 2]" 1
305 1 33 CYS HA 1 34 ASP H . . 2.400 2.294 2.266 2.332 . 0 0 "[ . 1 . 2]" 1
306 1 33 CYS HB2 1 34 ASP H . . 4.690 4.157 4.059 4.235 . 0 0 "[ . 1 . 2]" 1
307 1 34 ASP H 1 34 ASP HB2 . . 3.030 3.048 2.951 3.106 0.076 1 0 "[ . 1 . 2]" 1
308 1 34 ASP H 1 34 ASP HB3 . . 2.960 2.668 2.543 2.775 . 0 0 "[ . 1 . 2]" 1
309 1 34 ASP HA 1 34 ASP HB2 . . 3.020 2.520 2.460 2.544 . 0 0 "[ . 1 . 2]" 1
310 1 34 ASP HA 1 35 CYS H . . 2.430 2.276 2.259 2.300 . 0 0 "[ . 1 . 2]" 1
311 1 35 CYS H 1 35 CYS HB2 . . 2.900 2.555 2.486 2.635 . 0 0 "[ . 1 . 2]" 1
312 1 35 CYS H 1 35 CYS HB3 . . 3.640 3.682 3.637 3.718 0.078 18 0 "[ . 1 . 2]" 1
313 1 35 CYS HA 1 35 CYS HB3 . . 2.740 2.446 2.408 2.489 . 0 0 "[ . 1 . 2]" 1
314 1 35 CYS HA 1 36 PHE H . . 2.520 2.303 2.247 2.376 . 0 0 "[ . 1 . 2]" 1
315 1 35 CYS HB2 1 36 PHE H . . 4.380 4.017 3.862 4.203 . 0 0 "[ . 1 . 2]" 1
316 1 35 CYS HB3 1 36 PHE H . . 3.360 3.032 2.786 3.306 . 0 0 "[ . 1 . 2]" 1
317 1 36 PHE H 1 36 PHE HB2 . . 4.070 3.863 3.811 3.927 . 0 0 "[ . 1 . 2]" 1
318 1 36 PHE H 1 36 PHE HB3 . . 3.730 3.397 3.196 3.540 . 0 0 "[ . 1 . 2]" 1
319 1 36 PHE HA 1 36 PHE HB2 . . 2.740 2.552 2.493 2.618 . 0 0 "[ . 1 . 2]" 1
320 1 36 PHE HA 1 36 PHE HB3 . . 2.590 2.482 2.425 2.537 . 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 49
_Distance_constraint_stats_list.Viol_count 81
_Distance_constraint_stats_list.Viol_total 181.389
_Distance_constraint_stats_list.Viol_max 0.503
_Distance_constraint_stats_list.Viol_rms 0.0381
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0093
_Distance_constraint_stats_list.Viol_average_violations_only 0.1120
_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 2 PRO 0.055 0.032 7 0 "[ . 1 . 2]"
1 3 THR 2.786 0.503 17 1 "[ . 1 . + 2]"
1 4 ASP 1.726 0.162 19 0 "[ . 1 . 2]"
1 5 ILE 1.960 0.234 3 0 "[ . 1 . 2]"
1 6 LYS 0.689 0.096 10 0 "[ . 1 . 2]"
1 7 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ARG 0.265 0.234 3 0 "[ . 1 . 2]"
1 21 PHE 4.279 0.503 17 1 "[ . 1 . + 2]"
1 22 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 LYS 1.749 0.190 11 0 "[ . 1 . 2]"
1 24 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLY 1.799 0.156 19 0 "[ . 1 . 2]"
1 29 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 PHE 0.689 0.096 10 0 "[ . 1 . 2]"
1 33 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ASP 0.055 0.032 7 0 "[ . 1 . 2]"
1 35 CYS 0.189 0.085 7 0 "[ . 1 . 2]"
1 36 PHE 1.897 0.156 19 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 PRO HA 1 34 ASP HB2 . 3.000 . 3.111 2.968 3.228 0.032 7 0 "[ . 1 . 2]" 2
2 1 2 PRO HB2 1 32 PHE HB2 . 3.000 . 5.286 4.861 5.950 . 0 0 "[ . 1 . 2]" 2
3 1 2 PRO HB3 1 32 PHE HB2 . 3.000 . 5.223 4.684 6.030 . 0 0 "[ . 1 . 2]" 2
4 1 3 THR H 1 32 PHE HB3 . 3.000 . 3.690 3.287 3.982 . 0 0 "[ . 1 . 2]" 2
5 1 3 THR MG 1 21 PHE HE2 . 3.000 . 2.911 2.497 3.478 0.503 17 1 "[ . 1 . + 2]" 2
6 1 3 THR MG 1 21 PHE HE1 . 3.000 . 4.365 2.985 5.201 0.015 9 0 "[ . 1 . 2]" 2
7 1 4 ASP H 1 5 ILE HG13 . 3.000 . 2.917 2.838 3.039 0.162 19 0 "[ . 1 . 2]" 2
8 1 5 ILE MD 1 20 ARG HE . 3.000 . 5.188 2.766 7.109 0.234 3 0 "[ . 1 . 2]" 2
9 1 6 LYS HB2 1 32 PHE HE1 . 3.000 . 4.018 2.904 5.460 0.096 10 0 "[ . 1 . 2]" 2
10 1 6 LYS HB2 1 32 PHE HE2 . 3.000 . 6.313 2.928 7.859 0.072 17 0 "[ . 1 . 2]" 2
11 1 6 LYS HD2 1 7 CYS H . 3.000 . 5.261 3.267 6.234 . 0 0 "[ . 1 . 2]" 2
12 1 6 LYS HD2 1 7 CYS HA . 3.000 . 6.727 5.805 8.013 . 0 0 "[ . 1 . 2]" 2
13 1 6 LYS HD3 1 7 CYS H . 3.000 . 5.226 4.630 5.999 . 0 0 "[ . 1 . 2]" 2
14 1 6 LYS HD3 1 7 CYS HA . 3.000 . 6.350 5.762 6.877 . 0 0 "[ . 1 . 2]" 2
15 1 9 GLU H 1 11 TYR HE1 . 3.000 . 6.973 6.172 7.288 . 0 0 "[ . 1 . 2]" 2
16 1 9 GLU H 1 11 TYR HE2 . 3.000 . 5.528 5.269 6.350 . 0 0 "[ . 1 . 2]" 2
17 1 9 GLU HB3 1 11 TYR HB3 . 3.000 . 4.412 4.286 4.887 . 0 0 "[ . 1 . 2]" 2
18 1 12 GLN HA 1 15 PRO HG2 . 3.000 . 3.762 3.653 3.922 . 0 0 "[ . 1 . 2]" 2
19 1 13 CYS HB3 1 33 CYS HA . 3.000 . 3.662 3.393 3.843 . 0 0 "[ . 1 . 2]" 2
20 1 16 VAL MG1 1 33 CYS HB2 . 3.000 . 4.191 4.009 4.331 . 0 0 "[ . 1 . 2]" 2
21 1 16 VAL MG1 1 33 CYS HB3 . 3.000 . 3.945 3.740 4.157 . 0 0 "[ . 1 . 2]" 2
22 1 20 ARG HG2 1 21 PHE HD1 . 3.000 . 4.441 3.145 5.166 . 0 0 "[ . 1 . 2]" 2
23 1 20 ARG HG2 1 21 PHE HE1 . 3.000 . 4.411 3.256 5.712 . 0 0 "[ . 1 . 2]" 2
24 1 20 ARG HG2 1 21 PHE HE2 . 3.000 . 5.431 3.393 7.556 . 0 0 "[ . 1 . 2]" 2
25 1 20 ARG HG2 1 21 PHE HD2 . 3.000 . 5.497 4.034 7.151 . 0 0 "[ . 1 . 2]" 2
26 1 20 ARG HG3 1 21 PHE HD1 . 3.000 . 4.321 2.969 6.445 0.031 14 0 "[ . 1 . 2]" 2
27 1 20 ARG HG3 1 21 PHE HE1 . 3.000 . 4.428 3.310 6.554 . 0 0 "[ . 1 . 2]" 2
28 1 20 ARG HG3 1 21 PHE HE2 . 3.000 . 6.050 4.235 8.357 . 0 0 "[ . 1 . 2]" 2
29 1 20 ARG HG3 1 21 PHE HD2 . 3.000 . 5.968 3.919 8.020 . 0 0 "[ . 1 . 2]" 2
30 1 21 PHE HB3 1 23 LYS HD2 . 3.000 . 4.012 2.889 4.915 0.111 17 0 "[ . 1 . 2]" 2
31 1 21 PHE HB3 1 23 LYS HD3 . 3.000 . 4.277 2.810 5.100 0.190 11 0 "[ . 1 . 2]" 2
32 1 21 PHE HB3 1 23 LYS HE2 . 3.000 . 4.734 3.321 6.307 . 0 0 "[ . 1 . 2]" 2
33 1 21 PHE HB3 1 23 LYS HE3 . 3.000 . 4.235 2.894 5.786 0.106 2 0 "[ . 1 . 2]" 2
34 1 22 GLY H 1 23 LYS HD2 . 3.000 . 6.247 4.898 7.184 . 0 0 "[ . 1 . 2]" 2
35 1 23 LYS HD2 1 24 THR H . 3.000 . 4.823 4.185 5.675 . 0 0 "[ . 1 . 2]" 2
36 1 23 LYS HD3 1 24 THR H . 3.000 . 4.359 3.414 5.334 . 0 0 "[ . 1 . 2]" 2
37 1 23 LYS HD3 1 35 CYS HB2 . 3.000 . 3.969 2.915 5.223 0.085 7 0 "[ . 1 . 2]" 2
38 1 23 LYS HE2 1 35 CYS HB2 . 3.000 . 4.998 3.701 6.284 . 0 0 "[ . 1 . 2]" 2
39 1 23 LYS HE3 1 36 PHE HA . 3.000 . 4.326 2.902 5.322 0.098 3 0 "[ . 1 . 2]" 2
40 1 24 THR MG 1 25 ASN HD21 . 3.000 . 6.663 6.224 7.134 . 0 0 "[ . 1 . 2]" 2
41 1 24 THR MG 1 25 ASN HD22 . 3.000 . 7.908 7.603 8.237 . 0 0 "[ . 1 . 2]" 2
42 1 25 ASN HA 1 25 ASN HD22 . 3.000 . 4.166 3.603 4.707 . 0 0 "[ . 1 . 2]" 2
43 1 26 GLY HA2 1 36 PHE HE1 . 3.000 . 3.824 2.844 5.514 0.156 19 0 "[ . 1 . 2]" 2
44 1 26 GLY HA2 1 36 PHE HE2 . 3.000 . 4.680 2.868 6.417 0.132 7 0 "[ . 1 . 2]" 2
45 1 29 VAL HB 1 34 ASP HB3 . 3.000 . 3.683 3.347 4.003 . 0 0 "[ . 1 . 2]" 2
46 1 30 ASN HA 1 30 ASN HD22 . 3.000 . 4.569 3.649 4.802 . 0 0 "[ . 1 . 2]" 2
47 1 30 ASN HB3 1 32 PHE HB2 . 3.000 . 5.216 4.943 5.354 . 0 0 "[ . 1 . 2]" 2
48 1 30 ASN HB3 1 32 PHE HD1 . 3.000 . 8.113 4.453 8.555 . 0 0 "[ . 1 . 2]" 2
49 1 30 ASN HB3 1 32 PHE HD2 . 3.000 . 4.449 3.849 8.261 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 9
_Distance_constraint_stats_list.Viol_count 166
_Distance_constraint_stats_list.Viol_total 246.400
_Distance_constraint_stats_list.Viol_max 0.114
_Distance_constraint_stats_list.Viol_rms 0.0251
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0684
_Distance_constraint_stats_list.Viol_average_violations_only 0.0742
_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 7 CYS 3.967 0.093 8 0 "[ . 1 . 2]"
1 13 CYS 4.448 0.082 20 0 "[ . 1 . 2]"
1 17 CYS 3.906 0.114 14 0 "[ . 1 . 2]"
1 28 CYS 3.967 0.093 8 0 "[ . 1 . 2]"
1 33 CYS 4.448 0.082 20 0 "[ . 1 . 2]"
1 35 CYS 3.906 0.114 14 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 7 CYS CB 1 28 CYS SG . 3.000 3.100 3.191 3.188 3.193 0.093 8 0 "[ . 1 . 2]" 3
2 1 7 CYS SG 1 28 CYS CB . 3.000 3.100 3.170 3.155 3.177 0.077 1 0 "[ . 1 . 2]" 3
3 1 7 CYS SG 1 28 CYS SG . . 2.100 2.125 2.008 2.171 0.071 16 0 "[ . 1 . 2]" 3
4 1 13 CYS CB 1 33 CYS SG . 3.000 3.100 3.170 3.167 3.174 0.074 16 0 "[ . 1 . 2]" 3
5 1 13 CYS SG 1 33 CYS CB . 3.000 3.100 3.178 3.175 3.182 0.082 20 0 "[ . 1 . 2]" 3
6 1 13 CYS SG 1 33 CYS SG . . 2.100 2.174 2.167 2.178 0.078 7 0 "[ . 1 . 2]" 3
7 1 17 CYS CB 1 35 CYS SG . 3.000 3.100 3.180 3.174 3.185 0.085 2 0 "[ . 1 . 2]" 3
8 1 17 CYS SG 1 35 CYS CB . 3.000 3.100 3.182 3.176 3.187 0.087 1 0 "[ . 1 . 2]" 3
9 1 17 CYS SG 1 35 CYS SG . . 2.100 1.996 1.886 2.113 0.114 14 0 "[ . 1 . 2]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 62
_Distance_constraint_stats_list.Viol_count 107
_Distance_constraint_stats_list.Viol_total 108.160
_Distance_constraint_stats_list.Viol_max 0.085
_Distance_constraint_stats_list.Viol_rms 0.0156
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0044
_Distance_constraint_stats_list.Viol_average_violations_only 0.0505
_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 1 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 THR 0.442 0.085 18 0 "[ . 1 . 2]"
1 5 ILE 0.386 0.085 18 0 "[ . 1 . 2]"
1 7 CYS 0.277 0.058 13 0 "[ . 1 . 2]"
1 8 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 GLU 2.294 0.077 3 0 "[ . 1 . 2]"
1 10 SER 1.003 0.074 5 0 "[ . 1 . 2]"
1 12 GLN 2.294 0.077 3 0 "[ . 1 . 2]"
1 13 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 PHE 0.696 0.074 5 0 "[ . 1 . 2]"
1 16 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 CYS 0.625 0.074 13 0 "[ . 1 . 2]"
1 18 LYS 0.003 0.003 19 0 "[ . 1 . 2]"
1 20 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 PHE 0.625 0.074 13 0 "[ . 1 . 2]"
1 22 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ASN 0.630 0.072 14 0 "[ . 1 . 2]"
1 26 GLY 0.630 0.072 14 0 "[ . 1 . 2]"
1 27 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 CYS 0.310 0.072 8 0 "[ . 1 . 2]"
1 29 VAL 0.134 0.040 14 0 "[ . 1 . 2]"
1 31 GLY 0.277 0.058 13 0 "[ . 1 . 2]"
1 32 PHE 0.134 0.040 14 0 "[ . 1 . 2]"
1 33 CYS 0.056 0.056 17 0 "[ . 1 . 2]"
1 34 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 PHE 0.000 0.000 . 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 3 THR N 1 33 CYS O . 2.600 3.300 2.921 2.858 3.071 . 0 0 "[ . 1 . 2]" 4
2 1 3 THR H 1 33 CYS C . 2.600 3.500 3.281 3.141 3.482 . 0 0 "[ . 1 . 2]" 4
3 1 3 THR H 1 33 CYS O . . 2.200 2.059 1.935 2.256 0.056 17 0 "[ . 1 . 2]" 4
4 1 3 THR OG1 1 5 ILE N . 2.600 3.400 3.333 3.069 3.485 0.085 18 0 "[ . 1 . 2]" 4
5 1 3 THR OG1 1 5 ILE H . . 2.500 2.352 2.072 2.559 0.059 10 0 "[ . 1 . 2]" 4
6 1 7 CYS N 1 31 GLY O . 2.600 3.300 3.065 2.907 3.172 . 0 0 "[ . 1 . 2]" 4
7 1 7 CYS H 1 31 GLY C . 2.600 3.500 3.033 2.917 3.105 . 0 0 "[ . 1 . 2]" 4
8 1 7 CYS H 1 31 GLY O . . 2.200 2.135 1.969 2.258 0.058 13 0 "[ . 1 . 2]" 4
9 1 8 SER N 1 12 GLN OE1 . 2.600 3.400 2.845 2.802 2.894 . 0 0 "[ . 1 . 2]" 4
10 1 8 SER H 1 12 GLN OE1 . . 2.300 1.921 1.865 1.974 . 0 0 "[ . 1 . 2]" 4
11 1 9 GLU N 1 12 GLN OE1 . 2.600 3.400 3.196 2.988 3.279 . 0 0 "[ . 1 . 2]" 4
12 1 9 GLU H 1 12 GLN OE1 . . 2.300 2.343 2.195 2.360 0.060 7 0 "[ . 1 . 2]" 4
13 1 9 GLU O 1 12 GLN N . 2.700 3.400 3.369 3.339 3.390 . 0 0 "[ . 1 . 2]" 4
14 1 9 GLU C 1 12 GLN H . 2.600 3.500 2.945 2.904 2.985 . 0 0 "[ . 1 . 2]" 4
15 1 9 GLU O 1 12 GLN H . . 2.400 2.466 2.442 2.477 0.077 3 0 "[ . 1 . 2]" 4
16 1 10 SER O 1 13 CYS N . 2.700 3.400 2.875 2.819 2.906 . 0 0 "[ . 1 . 2]" 4
17 1 10 SER C 1 13 CYS H . 2.600 3.500 2.651 2.611 2.693 . 0 0 "[ . 1 . 2]" 4
18 1 10 SER O 1 13 CYS H . . 2.400 1.988 1.951 2.036 . 0 0 "[ . 1 . 2]" 4
19 1 10 SER O 1 14 PHE N . 2.600 3.300 3.112 2.961 3.177 . 0 0 "[ . 1 . 2]" 4
20 1 10 SER C 1 14 PHE H . 2.600 3.500 3.403 3.246 3.462 . 0 0 "[ . 1 . 2]" 4
21 1 10 SER O 1 14 PHE H . . 2.300 2.296 2.097 2.374 0.074 5 0 "[ . 1 . 2]" 4
22 1 13 CYS O 1 17 CYS N . 2.600 3.300 2.721 2.689 2.755 . 0 0 "[ . 1 . 2]" 4
23 1 13 CYS C 1 17 CYS H . 2.600 3.500 3.035 3.011 3.057 . 0 0 "[ . 1 . 2]" 4
24 1 13 CYS O 1 17 CYS H . . 2.300 1.851 1.833 1.872 . 0 0 "[ . 1 . 2]" 4
25 1 14 PHE O 1 18 LYS N . 2.600 3.300 3.058 2.898 3.208 . 0 0 "[ . 1 . 2]" 4
26 1 14 PHE C 1 18 LYS H . 2.600 3.500 3.140 2.997 3.274 . 0 0 "[ . 1 . 2]" 4
27 1 14 PHE O 1 18 LYS H . . 2.300 2.141 1.956 2.303 0.003 19 0 "[ . 1 . 2]" 4
28 1 16 VAL O 1 20 ARG N . 2.600 3.300 2.854 2.803 2.938 . 0 0 "[ . 1 . 2]" 4
29 1 16 VAL C 1 20 ARG H . 2.600 3.500 2.944 2.914 3.026 . 0 0 "[ . 1 . 2]" 4
30 1 16 VAL O 1 20 ARG H . . 2.300 1.901 1.883 1.948 . 0 0 "[ . 1 . 2]" 4
31 1 17 CYS O 1 21 PHE N . 2.600 3.300 3.014 2.820 3.171 . 0 0 "[ . 1 . 2]" 4
32 1 17 CYS C 1 21 PHE H . 2.600 3.500 3.060 2.946 3.156 . 0 0 "[ . 1 . 2]" 4
33 1 17 CYS O 1 21 PHE H . . 2.300 2.212 1.972 2.374 0.074 13 0 "[ . 1 . 2]" 4
34 1 17 CYS O 1 22 GLY N . 2.600 3.300 2.780 2.672 2.923 . 0 0 "[ . 1 . 2]" 4
35 1 17 CYS C 1 22 GLY H . 2.600 3.500 3.172 3.060 3.366 . 0 0 "[ . 1 . 2]" 4
36 1 17 CYS O 1 22 GLY H . . 2.300 2.025 1.917 2.249 . 0 0 "[ . 1 . 2]" 4
37 1 25 ASN OD1 1 26 GLY N . 2.600 3.400 2.843 2.732 2.969 . 0 0 "[ . 1 . 2]" 4
38 1 25 ASN OD1 1 26 GLY H . . 2.400 2.237 1.940 2.472 0.072 14 0 "[ . 1 . 2]" 4
39 1 25 ASN H 1 36 PHE C . 2.600 3.500 3.291 3.193 3.465 . 0 0 "[ . 1 . 2]" 4
40 1 27 ARG N 1 34 ASP O . 2.600 3.300 2.994 2.905 3.093 . 0 0 "[ . 1 . 2]" 4
41 1 27 ARG H 1 34 ASP C . 2.600 3.500 3.131 2.964 3.253 . 0 0 "[ . 1 . 2]" 4
42 1 27 ARG H 1 34 ASP O . . 2.200 2.064 1.963 2.153 . 0 0 "[ . 1 . 2]" 4
43 1 10 SER OG 1 28 CYS N . 2.600 3.400 3.237 2.906 3.472 0.072 8 0 "[ . 1 . 2]" 4
44 1 10 SER OG 1 28 CYS H . . 2.500 2.251 1.933 2.482 . 0 0 "[ . 1 . 2]" 4
45 1 29 VAL N 1 32 PHE O . 2.700 3.400 2.714 2.683 2.747 0.017 11 0 "[ . 1 . 2]" 4
46 1 29 VAL H 1 32 PHE C . 2.600 3.500 3.064 3.008 3.137 . 0 0 "[ . 1 . 2]" 4
47 1 29 VAL H 1 32 PHE O . . 2.400 1.907 1.860 1.970 0.040 14 0 "[ . 1 . 2]" 4
48 1 29 VAL O 1 32 PHE N . 2.700 3.400 2.981 2.932 3.048 . 0 0 "[ . 1 . 2]" 4
49 1 29 VAL C 1 32 PHE H . 2.600 3.500 2.694 2.660 2.740 . 0 0 "[ . 1 . 2]" 4
50 1 29 VAL O 1 32 PHE H . . 2.400 2.048 2.009 2.116 . 0 0 "[ . 1 . 2]" 4
51 1 5 ILE O 1 33 CYS N . 2.600 3.300 2.887 2.840 2.945 . 0 0 "[ . 1 . 2]" 4
52 1 5 ILE C 1 33 CYS H . 2.600 3.500 3.116 3.031 3.162 . 0 0 "[ . 1 . 2]" 4
53 1 5 ILE O 1 33 CYS H . . 2.200 1.964 1.903 2.047 . 0 0 "[ . 1 . 2]" 4
54 1 27 ARG O 1 34 ASP N . 2.600 3.300 2.817 2.749 2.876 . 0 0 "[ . 1 . 2]" 4
55 1 27 ARG C 1 34 ASP H . 2.600 3.500 3.023 2.917 3.107 . 0 0 "[ . 1 . 2]" 4
56 1 27 ARG O 1 34 ASP H . . 2.200 1.912 1.860 1.971 . 0 0 "[ . 1 . 2]" 4
57 1 1 ARG O 1 35 CYS N . 2.600 3.300 2.861 2.791 2.962 . 0 0 "[ . 1 . 2]" 4
58 1 1 ARG C 1 35 CYS H . 2.600 3.500 3.101 2.802 3.201 . 0 0 "[ . 1 . 2]" 4
59 1 1 ARG O 1 35 CYS H . . 2.200 1.952 1.878 2.041 . 0 0 "[ . 1 . 2]" 4
60 1 25 ASN O 1 36 PHE N . 2.600 3.300 2.962 2.888 3.049 . 0 0 "[ . 1 . 2]" 4
61 1 25 ASN C 1 36 PHE H . 2.600 3.500 3.180 3.094 3.270 . 0 0 "[ . 1 . 2]" 4
62 1 25 ASN O 1 36 PHE H . . 2.200 1.971 1.914 2.054 . 0 0 "[ . 1 . 2]" 4
stop_
save_
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