NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
608662 |
2ndj   |
16621 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ndj
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 84
_Distance_constraint_stats_list.Viol_count 27
_Distance_constraint_stats_list.Viol_total 24.158
_Distance_constraint_stats_list.Viol_max 0.186
_Distance_constraint_stats_list.Viol_rms 0.0192
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0029
_Distance_constraint_stats_list.Viol_average_violations_only 0.0895
_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 17 GLU 0.000 0.000 . 0 "[ . 1]"
1 18 THR 0.000 0.000 . 0 "[ . 1]"
1 22 SER 0.222 0.135 10 0 "[ . 1]"
1 25 ALA 0.175 0.135 10 0 "[ . 1]"
1 26 VAL 0.047 0.047 10 0 "[ . 1]"
1 27 LEU 0.000 0.000 . 0 "[ . 1]"
1 30 LEU 0.000 0.000 . 0 "[ . 1]"
1 31 ASN 0.000 0.000 . 0 "[ . 1]"
1 32 ALA 0.000 0.000 . 0 "[ . 1]"
1 33 THR 0.000 0.000 . 0 "[ . 1]"
1 35 HIS 0.000 0.000 . 0 "[ . 1]"
1 38 LEU 0.000 0.000 . 0 "[ . 1]"
1 57 ALA 0.000 0.000 . 0 "[ . 1]"
1 58 SER 0.000 0.000 . 0 "[ . 1]"
1 59 LEU 0.000 0.000 . 0 "[ . 1]"
1 61 GLY 0.040 0.040 10 0 "[ . 1]"
1 62 ARG 0.000 0.000 . 0 "[ . 1]"
1 63 ASP 0.000 0.000 . 0 "[ . 1]"
1 64 ASP 0.000 0.000 . 0 "[ . 1]"
1 65 ASN 0.000 0.000 . 0 "[ . 1]"
1 66 SER 2.154 0.186 8 0 "[ . 1]"
1 67 TYR 0.000 0.000 . 0 "[ . 1]"
1 68 MET 0.000 0.000 . 0 "[ . 1]"
1 69 TYR 0.000 0.000 . 0 "[ . 1]"
1 70 ILE 0.000 0.000 . 0 "[ . 1]"
1 71 LEU 0.000 0.000 . 0 "[ . 1]"
1 73 VAL 0.000 0.000 . 0 "[ . 1]"
1 74 MET 0.000 0.000 . 0 "[ . 1]"
1 75 PHE 0.000 0.000 . 0 "[ . 1]"
1 76 LEU 0.000 0.000 . 0 "[ . 1]"
1 77 PHE 0.000 0.000 . 0 "[ . 1]"
1 78 ALA 0.969 0.185 8 0 "[ . 1]"
1 79 VAL 0.180 0.149 6 0 "[ . 1]"
1 81 VAL 0.000 0.000 . 0 "[ . 1]"
1 82 GLY 0.000 0.000 . 0 "[ . 1]"
1 83 SER 0.040 0.040 10 0 "[ . 1]"
1 84 LEU 0.000 0.000 . 0 "[ . 1]"
1 86 LEU 0.000 0.000 . 0 "[ . 1]"
1 87 GLY 0.000 0.000 . 0 "[ . 1]"
1 88 TYR 0.000 0.000 . 0 "[ . 1]"
1 89 THR 0.338 0.183 7 0 "[ . 1]"
1 91 SER 0.240 0.101 2 0 "[ . 1]"
1 92 ARG 0.427 0.186 8 0 "[ . 1]"
1 93 LYS 0.000 0.000 . 0 "[ . 1]"
1 94 VAL 0.000 0.000 . 0 "[ . 1]"
1 95 ASP 0.000 0.000 . 0 "[ . 1]"
1 96 LYS 0.000 0.000 . 0 "[ . 1]"
1 97 ARG 0.000 0.000 . 0 "[ . 1]"
1 98 SER 0.000 0.000 . 0 "[ . 1]"
1 99 ASP 0.000 0.000 . 0 "[ . 1]"
1 101 TYR 0.000 0.000 . 0 "[ . 1]"
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 17 GLU H 1 22 SER CB 15.600 3.100 28.100 9.942 9.382 10.465 . 0 0 "[ . 1]" 1
2 1 18 THR H 1 22 SER CB 17.550 5.200 29.900 7.878 7.371 8.711 . 0 0 "[ . 1]" 1
3 1 22 SER CB 1 25 ALA H 27.450 4.900 50.000 4.985 4.765 5.173 0.135 10 0 "[ . 1]" 1
4 1 22 SER CB 1 26 VAL H 17.700 4.900 30.500 5.317 4.853 5.923 0.047 10 0 "[ . 1]" 1
5 1 22 SER CB 1 27 LEU H 18.050 5.600 30.500 7.648 7.138 8.219 . 0 0 "[ . 1]" 1
6 1 22 SER CB 1 30 LEU H 17.100 6.600 27.600 11.265 10.674 11.915 . 0 0 "[ . 1]" 1
7 1 22 SER CB 1 31 ASN H 17.900 7.200 28.600 13.330 12.803 13.721 . 0 0 "[ . 1]" 1
8 1 22 SER CB 1 32 ALA H 18.250 8.000 28.500 14.650 14.138 15.215 . 0 0 "[ . 1]" 1
9 1 22 SER CB 1 33 THR H 19.650 10.400 28.900 15.675 14.995 16.245 . 0 0 "[ . 1]" 1
10 1 22 SER CB 1 35 HIS H 16.000 6.900 25.100 19.034 18.528 19.423 . 0 0 "[ . 1]" 1
11 1 22 SER CB 1 38 LEU H 16.150 8.100 24.200 23.434 22.865 24.074 . 0 0 "[ . 1]" 1
12 1 66 SER CB 1 73 VAL H 13.150 4.400 21.900 9.555 9.370 9.811 . 0 0 "[ . 1]" 1
13 1 66 SER CB 1 74 MET H 13.600 4.600 22.600 11.268 10.980 11.539 . 0 0 "[ . 1]" 1
14 1 66 SER CB 1 75 PHE H 16.200 7.500 24.900 13.182 12.995 13.307 . 0 0 "[ . 1]" 1
15 1 66 SER CB 1 76 LEU H 17.600 10.300 24.900 13.718 13.466 13.849 . 0 0 "[ . 1]" 1
16 1 66 SER CB 1 77 PHE H 17.350 10.100 24.600 14.647 14.545 14.805 . 0 0 "[ . 1]" 1
17 1 66 SER CB 1 78 ALA H 33.750 17.500 50.000 17.407 17.315 17.535 0.185 8 0 "[ . 1]" 1
18 1 66 SER CB 1 79 VAL H 34.150 18.300 50.000 18.449 18.151 18.730 0.149 6 0 "[ . 1]" 1
19 1 66 SER CB 1 81 VAL H 34.550 19.100 50.000 20.667 20.505 21.080 . 0 0 "[ . 1]" 1
20 1 66 SER CB 1 82 GLY H 34.700 19.400 50.000 22.868 22.624 23.112 . 0 0 "[ . 1]" 1
21 1 66 SER CB 1 83 SER H 22.300 15.000 29.600 22.942 22.677 23.236 . 0 0 "[ . 1]" 1
22 1 66 SER CB 1 84 LEU H 22.100 14.800 29.400 23.727 23.004 24.890 . 0 0 "[ . 1]" 1
23 1 66 SER CB 1 86 LEU H 23.850 16.600 31.100 27.425 27.133 27.680 . 0 0 "[ . 1]" 1
24 1 66 SER CB 1 87 GLY H 22.700 15.400 30.000 27.130 26.870 27.491 . 0 0 "[ . 1]" 1
25 1 66 SER CB 1 88 TYR H 23.200 15.900 30.500 29.004 27.644 29.952 . 0 0 "[ . 1]" 1
26 1 66 SER CB 1 89 THR H 24.050 16.700 31.400 31.097 30.189 31.583 0.183 7 0 "[ . 1]" 1
27 1 66 SER CB 1 91 SER H 22.600 15.200 30.000 29.913 29.450 30.101 0.101 2 0 "[ . 1]" 1
28 1 66 SER CB 1 92 ARG H 23.400 16.000 30.800 30.675 30.122 30.986 0.186 8 0 "[ . 1]" 1
29 1 66 SER CB 1 93 LYS H 34.500 19.000 50.000 32.969 30.629 35.045 . 0 0 "[ . 1]" 1
30 1 66 SER CB 1 94 VAL H 36.600 23.200 50.000 34.928 32.848 36.841 . 0 0 "[ . 1]" 1
31 1 66 SER CB 1 95 ASP H 36.650 23.300 50.000 38.170 34.511 40.516 . 0 0 "[ . 1]" 1
32 1 57 ALA H 1 83 SER CB 30.100 10.200 50.000 30.240 24.234 38.876 . 0 0 "[ . 1]" 1
33 1 58 SER H 1 83 SER CB 30.450 10.900 50.000 29.014 23.391 35.451 . 0 0 "[ . 1]" 1
34 1 59 LEU H 1 83 SER CB 32.050 14.100 50.000 27.278 23.470 33.752 . 0 0 "[ . 1]" 1
35 1 61 GLY H 1 83 SER CB 20.350 10.200 30.500 26.693 22.337 30.540 0.040 10 0 "[ . 1]" 1
36 1 62 ARG H 1 83 SER CB 31.650 13.300 50.000 27.307 24.303 30.532 . 0 0 "[ . 1]" 1
37 1 64 ASP H 1 83 SER CB 31.750 13.500 50.000 28.187 27.735 28.644 . 0 0 "[ . 1]" 1
38 1 65 ASN H 1 83 SER CB 20.600 11.300 29.900 26.210 25.798 26.993 . 0 0 "[ . 1]" 1
39 1 66 SER H 1 83 SER CB 19.800 10.300 29.300 24.145 23.964 24.682 . 0 0 "[ . 1]" 1
40 1 67 TYR H 1 83 SER CB 20.600 11.100 30.100 23.410 23.044 23.916 . 0 0 "[ . 1]" 1
41 1 68 MET H 1 83 SER CB 18.400 9.100 27.700 22.157 21.867 22.556 . 0 0 "[ . 1]" 1
42 1 69 TYR H 1 83 SER CB 17.350 8.000 26.700 20.230 19.873 20.678 . 0 0 "[ . 1]" 1
43 1 70 ILE H 1 83 SER CB 19.300 9.800 28.800 19.063 18.677 19.482 . 0 0 "[ . 1]" 1
44 1 73 VAL H 1 83 SER CB 15.550 6.200 24.900 14.891 14.534 15.385 . 0 0 "[ . 1]" 1
45 1 74 MET H 1 83 SER CB 14.050 4.600 23.500 14.438 14.142 14.891 . 0 0 "[ . 1]" 1
46 1 75 PHE H 1 83 SER CB 12.900 3.800 22.000 13.329 12.926 13.764 . 0 0 "[ . 1]" 1
47 1 76 LEU H 1 83 SER CB 15.850 6.900 24.800 10.980 10.671 11.396 . 0 0 "[ . 1]" 1
48 1 77 PHE H 1 83 SER CB 11.700 2.100 21.300 9.957 9.713 10.539 . 0 0 "[ . 1]" 1
49 1 79 VAL H 1 83 SER CB 10.900 . 21.800 7.441 7.152 7.734 . 0 0 "[ . 1]" 1
50 1 83 SER CB 1 87 GLY H 7.850 . 15.700 4.923 4.648 5.208 . 0 0 "[ . 1]" 1
51 1 83 SER CB 1 89 THR H 8.150 . 16.300 8.926 8.195 9.360 . 0 0 "[ . 1]" 1
52 1 83 SER CB 1 91 SER H 12.450 2.800 22.100 8.647 7.765 10.094 . 0 0 "[ . 1]" 1
53 1 83 SER CB 1 92 ARG H 13.600 4.100 23.100 10.258 8.809 12.132 . 0 0 "[ . 1]" 1
54 1 83 SER CB 1 93 LYS H 15.450 5.500 25.400 13.665 12.383 16.423 . 0 0 "[ . 1]" 1
55 1 83 SER CB 1 94 VAL H 16.050 6.300 25.800 15.257 13.639 16.987 . 0 0 "[ . 1]" 1
56 1 83 SER CB 1 95 ASP H 17.200 7.000 27.400 18.213 15.269 20.652 . 0 0 "[ . 1]" 1
57 1 83 SER CB 1 96 LYS H 17.300 6.700 27.900 18.155 13.907 21.467 . 0 0 "[ . 1]" 1
58 1 83 SER CB 1 97 ARG H 20.050 8.700 31.400 20.440 16.612 23.180 . 0 0 "[ . 1]" 1
59 1 83 SER CB 1 98 SER H 17.150 5.300 29.000 21.312 17.395 25.073 . 0 0 "[ . 1]" 1
60 1 83 SER CB 1 99 ASP H 29.350 8.700 50.000 23.479 18.230 28.112 . 0 0 "[ . 1]" 1
61 1 83 SER CB 1 101 TYR H 16.300 3.000 29.600 24.688 17.558 28.754 . 0 0 "[ . 1]" 1
62 1 61 GLY H 1 91 SER CB 33.350 16.700 50.000 31.509 27.167 36.368 . 0 0 "[ . 1]" 1
63 1 62 ARG H 1 91 SER CB 34.950 19.900 50.000 32.582 28.874 35.557 . 0 0 "[ . 1]" 1
64 1 63 ASP H 1 91 SER CB 34.100 18.200 50.000 32.130 30.930 33.621 . 0 0 "[ . 1]" 1
65 1 64 ASP H 1 91 SER CB 32.700 15.400 50.000 34.394 33.472 35.221 . 0 0 "[ . 1]" 1
66 1 65 ASN H 1 91 SER CB 32.650 15.300 50.000 32.454 31.288 33.275 . 0 0 "[ . 1]" 1
67 1 66 SER H 1 91 SER CB 22.750 14.000 31.500 30.201 29.337 30.763 . 0 0 "[ . 1]" 1
68 1 68 MET H 1 91 SER CB 32.250 14.500 50.000 28.972 28.290 29.609 . 0 0 "[ . 1]" 1
69 1 70 ILE H 1 91 SER CB 20.250 11.400 29.100 25.798 25.072 26.239 . 0 0 "[ . 1]" 1
70 1 71 LEU H 1 91 SER CB 21.500 12.600 30.400 25.787 24.786 26.638 . 0 0 "[ . 1]" 1
71 1 74 MET H 1 91 SER CB 21.600 12.600 30.600 21.936 20.953 22.625 . 0 0 "[ . 1]" 1
72 1 75 PHE H 1 91 SER CB 20.450 11.400 29.500 21.255 20.074 22.507 . 0 0 "[ . 1]" 1
73 1 76 LEU H 1 91 SER CB 33.650 17.300 50.000 18.812 17.424 20.211 . 0 0 "[ . 1]" 1
74 1 77 PHE H 1 91 SER CB 18.850 9.800 27.900 17.632 16.498 18.639 . 0 0 "[ . 1]" 1
75 1 79 VAL H 1 91 SER CB 15.450 6.400 24.500 15.772 14.120 17.546 . 0 0 "[ . 1]" 1
76 1 82 GLY H 1 91 SER CB 12.500 3.300 21.700 12.895 10.809 14.502 . 0 0 "[ . 1]" 1
77 1 83 SER H 1 91 SER CB 11.250 . 20.700 10.498 8.519 12.353 . 0 0 "[ . 1]" 1
78 1 84 LEU H 1 91 SER CB 11.000 . 20.400 9.304 8.032 10.180 . 0 0 "[ . 1]" 1
79 1 87 GLY H 1 91 SER CB 11.950 . 23.000 5.829 4.787 7.325 . 0 0 "[ . 1]" 1
80 1 91 SER CB 1 92 ARG H 12.150 . 24.300 3.342 3.051 3.574 . 0 0 "[ . 1]" 1
81 1 91 SER CB 1 93 LYS H 10.950 . 21.900 6.081 4.822 6.852 . 0 0 "[ . 1]" 1
82 1 91 SER CB 1 94 VAL H 11.000 . 22.000 7.636 5.422 9.099 . 0 0 "[ . 1]" 1
83 1 91 SER CB 1 95 ASP H 10.800 . 21.600 11.031 8.124 12.961 . 0 0 "[ . 1]" 1
84 1 91 SER CB 1 98 SER H 11.250 . 22.400 15.345 12.418 19.566 . 0 0 "[ . 1]" 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 119
_Distance_constraint_stats_list.Viol_count 94
_Distance_constraint_stats_list.Viol_total 140.740
_Distance_constraint_stats_list.Viol_max 0.495
_Distance_constraint_stats_list.Viol_rms 0.0510
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0118
_Distance_constraint_stats_list.Viol_average_violations_only 0.1497
_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 12 THR 0.000 0.000 . 0 "[ . 1]"
1 13 THR 0.000 0.000 . 0 "[ . 1]"
1 15 GLY 0.000 0.000 . 0 "[ . 1]"
1 16 THR 0.000 0.000 . 0 "[ . 1]"
1 17 GLU 0.000 0.000 . 0 "[ . 1]"
1 18 THR 0.000 0.000 . 0 "[ . 1]"
1 19 TRP 0.000 0.000 . 0 "[ . 1]"
1 20 TYR 0.004 0.004 4 0 "[ . 1]"
1 21 GLU 0.000 0.000 . 0 "[ . 1]"
1 22 SER 1.480 0.266 9 0 "[ . 1]"
1 23 LEU 0.026 0.021 3 0 "[ . 1]"
1 24 HIS 1.563 0.266 9 0 "[ . 1]"
1 26 VAL 0.021 0.021 3 0 "[ . 1]"
1 27 LEU 0.083 0.083 3 0 "[ . 1]"
1 29 ALA 0.044 0.044 7 0 "[ . 1]"
1 30 LEU 0.251 0.136 3 0 "[ . 1]"
1 31 ASN 0.083 0.057 8 0 "[ . 1]"
1 32 ALA 2.399 0.495 1 0 "[ . 1]"
1 33 THR 0.282 0.136 3 0 "[ . 1]"
1 34 LEU 2.355 0.495 1 0 "[ . 1]"
1 35 HIS 0.000 0.000 . 0 "[ . 1]"
1 36 SER 0.000 0.000 . 0 "[ . 1]"
1 38 LEU 0.000 0.000 . 0 "[ . 1]"
1 39 LEU 0.000 0.000 . 0 "[ . 1]"
1 40 CYS 0.000 0.000 . 0 "[ . 1]"
1 41 ARG 0.000 0.000 . 0 "[ . 1]"
1 49 ASP 0.000 0.000 . 0 "[ . 1]"
1 50 ASN 0.000 0.000 . 0 "[ . 1]"
1 52 THR 0.000 0.000 . 0 "[ . 1]"
1 53 GLU 0.000 0.000 . 0 "[ . 1]"
1 54 GLU 0.000 0.000 . 0 "[ . 1]"
1 55 ARG 0.000 0.000 . 0 "[ . 1]"
1 57 ALA 0.000 0.000 . 0 "[ . 1]"
1 58 SER 0.179 0.179 7 0 "[ . 1]"
1 59 LEU 0.179 0.179 7 0 "[ . 1]"
1 61 GLY 0.000 0.000 . 0 "[ . 1]"
1 62 ARG 0.093 0.093 5 0 "[ . 1]"
1 63 ASP 0.162 0.093 5 0 "[ . 1]"
1 64 ASP 0.000 0.000 . 0 "[ . 1]"
1 65 ASN 0.000 0.000 . 0 "[ . 1]"
1 66 SER 0.069 0.056 2 0 "[ . 1]"
1 68 MET 0.675 0.182 3 0 "[ . 1]"
1 69 TYR 0.021 0.021 9 0 "[ . 1]"
1 70 ILE 0.675 0.182 3 0 "[ . 1]"
1 71 LEU 1.738 0.331 2 0 "[ . 1]"
1 72 PHE 0.118 0.097 9 0 "[ . 1]"
1 73 VAL 4.003 0.384 1 0 "[ . 1]"
1 74 MET 0.097 0.097 9 0 "[ . 1]"
1 75 PHE 3.344 0.384 1 0 "[ . 1]"
1 76 LEU 0.382 0.137 7 0 "[ . 1]"
1 77 PHE 0.000 0.000 . 0 "[ . 1]"
1 78 ALA 0.911 0.193 3 0 "[ . 1]"
1 79 VAL 3.161 0.384 6 0 "[ . 1]"
1 80 THR 0.000 0.000 . 0 "[ . 1]"
1 81 VAL 2.788 0.384 6 0 "[ . 1]"
1 82 GLY 0.159 0.095 8 0 "[ . 1]"
1 83 SER 0.000 0.000 . 0 "[ . 1]"
1 84 LEU 0.000 0.000 . 0 "[ . 1]"
1 86 LEU 0.000 0.000 . 0 "[ . 1]"
1 87 GLY 0.171 0.145 10 0 "[ . 1]"
1 88 TYR 0.171 0.145 10 0 "[ . 1]"
1 89 THR 0.000 0.000 . 0 "[ . 1]"
1 91 SER 0.121 0.056 9 0 "[ . 1]"
1 92 ARG 0.121 0.056 9 0 "[ . 1]"
1 93 LYS 0.006 0.006 9 0 "[ . 1]"
1 94 VAL 0.006 0.006 9 0 "[ . 1]"
1 95 ASP 0.000 0.000 . 0 "[ . 1]"
1 96 LYS 0.000 0.000 . 0 "[ . 1]"
1 97 ARG 0.104 0.104 8 0 "[ . 1]"
1 98 SER 0.104 0.104 8 0 "[ . 1]"
1 99 ASP 0.000 0.000 . 0 "[ . 1]"
1 101 TYR 0.000 0.000 . 0 "[ . 1]"
1 102 HIS 0.000 0.000 . 0 "[ . 1]"
1 103 VAL 0.000 0.000 . 0 "[ . 1]"
1 104 TYR 0.000 0.000 . 0 "[ . 1]"
1 105 ILE 0.000 0.000 . 0 "[ . 1]"
1 106 LYS 0.000 0.000 . 0 "[ . 1]"
1 107 ASN 0.000 0.000 . 0 "[ . 1]"
1 108 ARG 0.000 0.000 . 0 "[ . 1]"
1 110 SER 0.000 0.000 . 0 "[ . 1]"
1 111 MET 0.000 0.000 . 0 "[ . 1]"
1 112 ILE 0.000 0.000 . 0 "[ . 1]"
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 12 THR H 1 13 THR H 4.000 . 5.000 3.660 1.952 4.743 . 0 0 "[ . 1]" 2
2 1 15 GLY H 1 16 THR H 4.000 . 5.000 3.952 1.971 4.521 . 0 0 "[ . 1]" 2
3 1 16 THR H 1 17 GLU H 4.000 . 5.000 4.473 2.834 4.816 . 0 0 "[ . 1]" 2
4 1 17 GLU H 1 18 THR H 4.000 . 5.000 2.747 2.336 3.212 . 0 0 "[ . 1]" 2
5 1 18 THR H 1 20 TYR H 4.000 . 5.000 4.223 3.836 4.578 . 0 0 "[ . 1]" 2
6 1 19 TRP H 1 20 TYR H 4.000 . 5.000 2.759 2.375 3.063 . 0 0 "[ . 1]" 2
7 1 20 TYR H 1 21 GLU H 4.000 . 5.000 2.904 2.776 3.104 . 0 0 "[ . 1]" 2
8 1 20 TYR H 1 22 SER H 4.000 . 5.000 4.147 3.994 4.441 . 0 0 "[ . 1]" 2
9 1 19 TRP H 1 21 GLU H 4.000 . 5.000 4.242 3.949 4.745 . 0 0 "[ . 1]" 2
10 1 21 GLU H 1 22 SER H 4.000 . 5.000 2.749 2.547 3.010 . 0 0 "[ . 1]" 2
11 1 21 GLU H 1 24 HIS H 4.000 . 5.000 4.612 4.386 4.766 . 0 0 "[ . 1]" 2
12 1 18 THR H 1 21 GLU H 4.000 . 5.000 4.788 4.519 4.959 . 0 0 "[ . 1]" 2
13 1 22 SER H 1 23 LEU H 2.500 . 3.000 2.417 2.193 2.535 . 0 0 "[ . 1]" 2
14 1 22 SER H 1 24 HIS H . . 3.500 3.643 3.454 3.766 0.266 9 0 "[ . 1]" 2
15 1 20 TYR H 1 23 LEU H 4.000 . 5.000 4.803 4.585 5.004 0.004 4 0 "[ . 1]" 2
16 1 23 LEU H 1 24 HIS H 3.000 . 3.500 2.782 2.542 3.015 . 0 0 "[ . 1]" 2
17 1 23 LEU H 1 26 VAL H 4.000 . 5.000 4.849 4.639 5.021 0.021 3 0 "[ . 1]" 2
18 1 24 HIS H 1 26 VAL H 4.000 . 5.000 4.244 3.838 4.679 . 0 0 "[ . 1]" 2
19 1 24 HIS H 1 27 LEU H 4.000 . 5.000 4.790 4.492 5.083 0.083 3 0 "[ . 1]" 2
20 1 26 VAL H 1 27 LEU H 3.000 . 3.500 2.835 2.643 2.985 . 0 0 "[ . 1]" 2
21 1 27 LEU H 1 29 ALA H 4.000 . 5.000 4.263 3.825 4.878 . 0 0 "[ . 1]" 2
22 1 27 LEU H 1 30 LEU H 4.000 . 5.000 4.611 4.434 4.847 . 0 0 "[ . 1]" 2
23 1 26 VAL H 1 29 ALA H 4.000 . 5.000 4.858 4.749 4.983 . 0 0 "[ . 1]" 2
24 1 29 ALA H 1 30 LEU H 3.000 . 3.500 2.777 2.585 3.068 . 0 0 "[ . 1]" 2
25 1 29 ALA H 1 31 ASN H 4.000 . 5.000 4.334 4.007 4.593 . 0 0 "[ . 1]" 2
26 1 29 ALA H 1 32 ALA H 4.000 . 5.000 4.739 4.435 5.044 0.044 7 0 "[ . 1]" 2
27 1 30 LEU H 1 31 ASN H 2.500 . 3.000 2.851 2.664 3.019 0.019 6 0 "[ . 1]" 2
28 1 30 LEU H 1 32 ALA H 4.000 . 5.000 4.118 3.866 4.358 . 0 0 "[ . 1]" 2
29 1 30 LEU H 1 33 THR H 4.000 . 5.000 4.879 4.647 5.136 0.136 3 0 "[ . 1]" 2
30 1 31 ASN H 1 32 ALA H 4.000 . 5.000 2.852 2.417 3.210 . 0 0 "[ . 1]" 2
31 1 31 ASN H 1 34 LEU H 4.000 . 5.000 4.643 4.389 4.881 . 0 0 "[ . 1]" 2
32 1 32 ALA H 1 33 THR H 2.500 . 3.000 2.528 2.343 2.666 . 0 0 "[ . 1]" 2
33 1 32 ALA H 1 34 LEU H . . 3.500 3.735 3.546 3.995 0.495 1 0 "[ . 1]" 2
34 1 31 ASN H 1 33 THR H 4.000 . 5.000 4.518 4.233 5.057 0.057 8 0 "[ . 1]" 2
35 1 33 THR H 1 34 LEU H 3.000 . 3.500 2.797 2.566 3.084 . 0 0 "[ . 1]" 2
36 1 33 THR H 1 35 HIS H 4.000 . 5.000 4.428 4.021 4.858 . 0 0 "[ . 1]" 2
37 1 34 LEU H 1 35 HIS H 4.000 . 5.000 2.791 2.498 3.235 . 0 0 "[ . 1]" 2
38 1 35 HIS H 1 36 SER H 4.000 . 5.000 2.820 2.567 3.080 . 0 0 "[ . 1]" 2
39 1 38 LEU H 1 39 LEU H 4.000 . 5.000 2.744 2.276 3.036 . 0 0 "[ . 1]" 2
40 1 39 LEU H 1 40 CYS H 2.500 . 3.000 2.430 2.090 2.821 . 0 0 "[ . 1]" 2
41 1 40 CYS H 1 41 ARG H 4.000 . 5.000 4.166 2.514 4.656 . 0 0 "[ . 1]" 2
42 1 49 ASP H 1 50 ASN H 4.000 . 5.000 2.654 1.922 3.143 . 0 0 "[ . 1]" 2
43 1 52 THR H 1 53 GLU H 4.000 . 5.000 4.287 2.186 4.780 . 0 0 "[ . 1]" 2
44 1 53 GLU H 1 54 GLU H 4.000 . 5.000 4.358 2.948 4.734 . 0 0 "[ . 1]" 2
45 1 54 GLU H 1 55 ARG H 4.000 . 5.000 4.271 2.226 4.785 . 0 0 "[ . 1]" 2
46 1 57 ALA H 1 58 SER H 4.000 . 5.000 4.409 2.432 4.735 . 0 0 "[ . 1]" 2
47 1 58 SER H 1 59 LEU H 3.000 . 3.500 2.955 1.982 3.679 0.179 7 0 "[ . 1]" 2
48 1 61 GLY H 1 62 ARG H 4.000 . 5.000 4.106 2.094 4.657 . 0 0 "[ . 1]" 2
49 1 62 ARG H 1 63 ASP H 4.000 . 5.000 3.388 1.707 4.664 0.093 5 0 "[ . 1]" 2
50 1 63 ASP H 1 64 ASP H 4.000 . 5.000 4.358 4.027 4.699 . 0 0 "[ . 1]" 2
51 1 64 ASP H 1 65 ASN H 4.000 . 5.000 2.918 2.567 3.247 . 0 0 "[ . 1]" 2
52 1 65 ASN H 1 66 SER H . . 3.500 2.668 2.389 3.017 . 0 0 "[ . 1]" 2
53 1 63 ASP H 1 66 SER H 4.000 . 5.000 4.488 3.361 5.056 0.056 2 0 "[ . 1]" 2
54 1 66 SER H 1 69 TYR H 4.000 . 5.000 4.729 4.365 4.997 . 0 0 "[ . 1]" 2
55 1 66 SER H 1 68 MET H 4.000 . 5.000 4.089 3.817 4.457 . 0 0 "[ . 1]" 2
56 1 68 MET H 1 69 TYR H 2.500 . 3.000 2.382 1.908 2.672 . 0 0 "[ . 1]" 2
57 1 68 MET H 1 70 ILE H 3.000 . 3.500 3.558 3.461 3.682 0.182 3 0 "[ . 1]" 2
58 1 69 TYR H 1 70 ILE H 3.000 . 3.500 2.804 2.548 3.055 . 0 0 "[ . 1]" 2
59 1 69 TYR H 1 71 LEU H 4.000 . 5.000 4.247 4.034 4.413 . 0 0 "[ . 1]" 2
60 1 69 TYR H 1 72 PHE H 4.000 . 5.000 4.808 4.657 5.021 0.021 9 0 "[ . 1]" 2
61 1 70 ILE H 1 71 LEU H . . 3.500 2.690 2.469 3.103 . 0 0 "[ . 1]" 2
62 1 70 ILE H 1 72 PHE H 4.000 . 5.000 4.168 3.882 4.483 . 0 0 "[ . 1]" 2
63 1 70 ILE H 1 73 VAL H 4.000 . 5.000 4.588 4.388 4.899 . 0 0 "[ . 1]" 2
64 1 68 MET H 1 71 LEU H 4.000 . 5.000 4.577 4.343 4.822 . 0 0 "[ . 1]" 2
65 1 71 LEU H 1 72 PHE H 3.000 . 3.500 2.531 2.187 2.788 . 0 0 "[ . 1]" 2
66 1 71 LEU H 1 73 VAL H 3.000 . 3.500 3.674 3.574 3.831 0.331 2 0 "[ . 1]" 2
67 1 72 PHE H 1 73 VAL H 2.500 . 3.000 2.662 2.438 2.875 . 0 0 "[ . 1]" 2
68 1 72 PHE H 1 74 MET H 4.000 . 4.500 4.355 4.084 4.597 0.097 9 0 "[ . 1]" 2
69 1 72 PHE H 1 75 PHE H 4.000 . 5.000 4.825 4.646 4.953 . 0 0 "[ . 1]" 2
70 1 73 VAL H 1 74 MET H 3.000 . 3.500 2.479 2.333 2.747 . 0 0 "[ . 1]" 2
71 1 73 VAL H 1 75 PHE H . . 3.500 3.724 3.479 3.884 0.384 1 0 "[ . 1]" 2
72 1 73 VAL H 1 76 LEU H 4.000 . 5.000 4.443 4.234 4.639 . 0 0 "[ . 1]" 2
73 1 71 LEU H 1 74 MET H 4.000 . 5.000 4.743 4.492 4.885 . 0 0 "[ . 1]" 2
74 1 74 MET H 1 75 PHE H 3.000 . 3.000 2.602 2.359 2.869 . 0 0 "[ . 1]" 2
75 1 74 MET H 1 76 LEU H 4.000 . 5.000 4.276 4.101 4.642 . 0 0 "[ . 1]" 2
76 1 74 MET H 1 77 PHE H 4.000 . 5.000 4.572 4.497 4.720 . 0 0 "[ . 1]" 2
77 1 75 PHE H 1 76 LEU H 2.500 . 3.000 2.813 2.649 3.115 0.115 3 0 "[ . 1]" 2
78 1 76 LEU H 1 78 ALA H 4.000 . 5.000 4.654 4.415 4.894 . 0 0 "[ . 1]" 2
79 1 75 PHE H 1 77 PHE H 4.000 . 5.000 4.017 3.756 4.266 . 0 0 "[ . 1]" 2
80 1 76 LEU H 1 77 PHE H 3.000 . 3.500 2.811 2.619 3.052 . 0 0 "[ . 1]" 2
81 1 77 PHE H 1 78 ALA H 3.000 . 3.500 3.166 2.834 3.445 . 0 0 "[ . 1]" 2
82 1 77 PHE H 1 79 VAL H 4.000 . 5.000 4.228 4.036 4.534 . 0 0 "[ . 1]" 2
83 1 75 PHE H 1 78 ALA H 4.000 . 5.000 5.086 4.952 5.193 0.193 3 0 "[ . 1]" 2
84 1 78 ALA H 1 79 VAL H . . 3.500 2.787 2.505 3.136 . 0 0 "[ . 1]" 2
85 1 78 ALA H 1 81 VAL H 4.000 . 5.000 4.754 4.497 4.990 . 0 0 "[ . 1]" 2
86 1 76 LEU H 1 79 VAL H 4.000 . 5.000 4.948 4.708 5.137 0.137 7 0 "[ . 1]" 2
87 1 79 VAL H 1 80 THR H . . 3.000 2.524 2.349 2.699 . 0 0 "[ . 1]" 2
88 1 79 VAL H 1 81 VAL H 3.000 . 3.500 3.779 3.677 3.884 0.384 6 0 "[ . 1]" 2
89 1 79 VAL H 1 82 GLY H 4.000 . 5.000 4.879 4.680 5.095 0.095 8 0 "[ . 1]" 2
90 1 78 ALA H 1 80 THR H 4.000 . 5.000 4.316 4.093 4.574 . 0 0 "[ . 1]" 2
91 1 80 THR H 1 81 VAL H 3.000 . 3.500 2.788 2.612 3.005 . 0 0 "[ . 1]" 2
92 1 80 THR H 1 82 GLY H 4.000 . 5.000 4.432 4.091 4.749 . 0 0 "[ . 1]" 2
93 1 81 VAL H 1 82 GLY H 4.000 . 5.000 2.669 2.450 2.995 . 0 0 "[ . 1]" 2
94 1 82 GLY H 1 83 SER H 4.000 . 5.000 2.741 2.422 3.116 . 0 0 "[ . 1]" 2
95 1 82 GLY H 1 84 LEU H 4.000 . 5.000 4.159 3.875 4.492 . 0 0 "[ . 1]" 2
96 1 80 THR H 1 83 SER H 4.000 . 5.000 4.568 4.336 4.879 . 0 0 "[ . 1]" 2
97 1 81 VAL H 1 84 LEU H 4.000 . 5.000 4.607 4.330 4.893 . 0 0 "[ . 1]" 2
98 1 83 SER H 1 84 LEU H 3.000 . 3.500 2.823 2.531 2.961 . 0 0 "[ . 1]" 2
99 1 86 LEU H 1 87 GLY H 2.500 . 3.000 2.672 2.506 2.871 . 0 0 "[ . 1]" 2
100 1 86 LEU H 1 88 TYR H 4.000 . 5.000 4.371 4.001 4.754 . 0 0 "[ . 1]" 2
101 1 84 LEU H 1 87 GLY H 4.000 . 5.000 4.412 4.184 4.709 . 0 0 "[ . 1]" 2
102 1 87 GLY H 1 88 TYR H . . 3.000 2.880 2.521 3.145 0.145 10 0 "[ . 1]" 2
103 1 87 GLY H 1 89 THR H 4.000 . 5.000 4.124 3.778 4.487 . 0 0 "[ . 1]" 2
104 1 88 TYR H 1 89 THR H 2.500 . 3.000 2.807 2.575 2.970 . 0 0 "[ . 1]" 2
105 1 91 SER H 1 92 ARG H 2.500 . 3.000 2.821 2.394 3.056 0.056 9 0 "[ . 1]" 2
106 1 93 LYS H 1 94 VAL H 3.000 . 3.500 2.946 2.213 3.506 0.006 9 0 "[ . 1]" 2
107 1 94 VAL H 1 95 ASP H 4.000 . 5.000 4.408 2.974 4.753 . 0 0 "[ . 1]" 2
108 1 95 ASP H 1 96 LYS H 4.000 . 5.000 4.142 2.415 4.810 . 0 0 "[ . 1]" 2
109 1 96 LYS H 1 97 ARG H 4.000 . 5.000 4.285 3.186 4.856 . 0 0 "[ . 1]" 2
110 1 97 ARG H 1 98 SER H 3.000 . 3.500 2.416 1.696 3.032 0.104 8 0 "[ . 1]" 2
111 1 98 SER H 1 99 ASP H 4.000 . 5.000 4.253 2.843 4.726 . 0 0 "[ . 1]" 2
112 1 101 TYR H 1 102 HIS H 4.000 . 5.000 2.712 1.971 3.096 . 0 0 "[ . 1]" 2
113 1 102 HIS H 1 103 VAL H 4.000 . 5.000 2.816 2.160 3.276 . 0 0 "[ . 1]" 2
114 1 103 VAL H 1 104 TYR H 4.000 . 5.000 2.601 2.153 2.881 . 0 0 "[ . 1]" 2
115 1 105 ILE H 1 106 LYS H 4.000 . 5.000 4.400 4.108 4.781 . 0 0 "[ . 1]" 2
116 1 106 LYS H 1 107 ASN H 4.000 . 5.000 2.967 2.002 4.276 . 0 0 "[ . 1]" 2
117 1 107 ASN H 1 108 ARG H 4.000 . 5.000 3.164 2.131 4.751 . 0 0 "[ . 1]" 2
118 1 110 SER H 1 111 MET H 4.000 . 5.000 4.488 4.105 4.804 . 0 0 "[ . 1]" 2
119 1 111 MET H 1 112 ILE H 4.000 . 5.000 4.370 2.774 4.794 . 0 0 "[ . 1]" 2
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