NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
625981 |
5nao   |
34109 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5nao
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 159
_Distance_constraint_stats_list.Viol_count 352
_Distance_constraint_stats_list.Viol_total 295.548
_Distance_constraint_stats_list.Viol_max 0.465
_Distance_constraint_stats_list.Viol_rms 0.0558
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0186
_Distance_constraint_stats_list.Viol_average_violations_only 0.0840
_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 MET 0.027 0.014 4 0 "[ . 1]"
1 2 ASN 0.712 0.116 9 0 "[ . 1]"
1 3 ILE 5.054 0.455 7 0 "[ . 1]"
1 4 THR 6.698 0.455 7 0 "[ . 1]"
1 5 SER 0.688 0.118 2 0 "[ . 1]"
1 6 GLN 0.225 0.225 4 0 "[ . 1]"
1 7 MET 0.400 0.301 10 0 "[ . 1]"
1 8 ASN 0.414 0.301 10 0 "[ . 1]"
1 9 LYS 0.000 0.000 . 0 "[ . 1]"
1 10 THR 0.680 0.043 10 0 "[ . 1]"
1 11 ILE 0.569 0.077 10 0 "[ . 1]"
1 12 ILE 0.025 0.006 7 0 "[ . 1]"
1 13 GLY 0.103 0.012 3 0 "[ . 1]"
1 14 VAL 1.517 0.095 2 0 "[ . 1]"
1 15 SER 0.000 0.000 . 0 "[ . 1]"
1 16 VAL 0.828 0.102 4 0 "[ . 1]"
1 17 LEU 1.438 0.102 4 0 "[ . 1]"
1 18 SER 0.032 0.016 10 0 "[ . 1]"
1 19 VAL 1.784 0.182 6 0 "[ . 1]"
1 20 LEU 7.040 0.465 10 0 "[ . 1]"
1 21 VAL 0.461 0.097 9 0 "[ . 1]"
1 22 VAL 0.041 0.011 8 0 "[ . 1]"
1 23 SER 0.650 0.067 1 0 "[ . 1]"
1 24 VAL 1.134 0.222 10 0 "[ . 1]"
1 25 VAL 0.342 0.033 10 0 "[ . 1]"
1 26 ALA 0.077 0.013 7 0 "[ . 1]"
1 27 VAL 0.458 0.068 10 0 "[ . 1]"
1 28 LEU 0.133 0.021 2 0 "[ . 1]"
1 29 VAL 2.261 0.164 10 0 "[ . 1]"
1 30 TYR 2.714 0.164 10 0 "[ . 1]"
1 31 LYS 4.986 0.272 3 0 "[ . 1]"
1 32 PHE 3.616 0.204 3 0 "[ . 1]"
1 33 TYR 0.000 0.000 . 0 "[ . 1]"
1 34 PHE 1.567 0.100 6 0 "[ . 1]"
1 35 HIS 1.099 0.100 6 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 29 VAL MG2 1 30 TYR H . . 3.510 3.654 3.647 3.674 0.164 10 0 "[ . 1]" 1
2 1 28 LEU HB3 1 29 VAL H . . 3.570 3.159 3.003 3.324 . 0 0 "[ . 1]" 1
3 1 20 LEU H 1 20 LEU MD1 . . 3.620 3.686 3.563 3.892 0.272 9 0 "[ . 1]" 1
4 1 25 VAL MG1 1 26 ALA H . . 3.130 3.130 3.091 3.143 0.013 7 0 "[ . 1]" 1
5 1 22 VAL MG1 1 23 SER H . . 3.190 3.182 3.154 3.201 0.011 8 0 "[ . 1]" 1
6 1 12 ILE H 1 12 ILE HG12 . . 3.120 2.463 1.982 3.126 0.006 7 0 "[ . 1]" 1
7 1 1 MET H1 1 1 MET QB . . 3.920 2.522 2.231 3.263 . 0 0 "[ . 1]" 1
8 1 1 MET QB 1 2 ASN H . . 3.870 2.788 1.977 3.831 . 0 0 "[ . 1]" 1
9 1 7 MET HB3 1 8 ASN H . . 3.150 2.795 2.195 3.249 0.099 10 0 "[ . 1]" 1
10 1 31 LYS HB3 1 32 PHE H . . 3.490 3.628 3.606 3.664 0.174 3 0 "[ . 1]" 1
11 1 31 LYS HG3 1 32 PHE H . . 3.660 3.819 3.796 3.864 0.204 3 0 "[ . 1]" 1
12 1 28 LEU H 1 28 LEU MD1 . . 3.390 3.321 3.255 3.387 . 0 0 "[ . 1]" 1
13 1 2 ASN H 1 2 ASN HB2 . . 4.150 2.913 2.266 3.868 . 0 0 "[ . 1]" 1
14 1 2 ASN H 1 2 ASN HB3 . . 3.870 3.238 2.379 3.857 . 0 0 "[ . 1]" 1
15 1 1 MET H1 1 1 MET QG . . 3.950 3.344 1.985 3.964 0.014 4 0 "[ . 1]" 1
16 1 8 ASN H 1 8 ASN HB2 . . 3.420 2.523 2.201 3.078 . 0 0 "[ . 1]" 1
17 1 10 THR H 1 10 THR MG . . 3.570 3.609 3.608 3.613 0.043 10 0 "[ . 1]" 1
18 1 17 LEU QB 1 18 SER H . . 3.070 2.521 2.183 2.671 . 0 0 "[ . 1]" 1
19 1 15 SER H 1 15 SER HB2 . . 3.470 2.316 2.195 2.680 . 0 0 "[ . 1]" 1
20 1 31 LYS H 1 31 LYS QD . . 3.550 3.640 3.610 3.822 0.272 3 0 "[ . 1]" 1
21 1 28 LEU H 1 28 LEU HB2 . . 2.870 2.321 2.246 2.450 . 0 0 "[ . 1]" 1
22 1 28 LEU H 1 28 LEU HG . . 2.850 2.626 2.316 2.789 . 0 0 "[ . 1]" 1
23 1 25 VAL HA 1 28 LEU H . . 3.390 3.398 3.360 3.411 0.021 2 0 "[ . 1]" 1
24 1 31 LYS HB2 1 32 PHE H . . 3.320 2.297 2.258 2.324 . 0 0 "[ . 1]" 1
25 1 20 LEU H 1 20 LEU MD2 . . 2.890 2.628 1.872 2.915 0.025 10 0 "[ . 1]" 1
26 1 20 LEU H 1 20 LEU HB3 . . 3.120 3.052 2.705 3.585 0.465 10 0 "[ . 1]" 1
27 1 20 LEU H 1 20 LEU HG . . 3.170 2.359 1.938 3.611 0.441 9 0 "[ . 1]" 1
28 1 31 LYS H 1 31 LYS HB2 . . 2.950 2.692 2.673 2.796 . 0 0 "[ . 1]" 1
29 1 32 PHE H 1 32 PHE QD . . 3.780 2.242 1.942 3.262 . 0 0 "[ . 1]" 1
30 1 32 PHE H 1 32 PHE QE . . 4.890 4.446 4.308 4.890 . 2 0 "[ . 1]" 1
31 1 30 TYR H 1 30 TYR QD . . 3.720 3.388 3.289 3.431 . 0 0 "[ . 1]" 1
32 1 17 LEU H 1 17 LEU QB . . 2.670 2.314 2.176 2.430 . 0 0 "[ . 1]" 1
33 1 18 SER H 1 18 SER HB3 . . 3.340 2.782 2.333 3.291 . 0 0 "[ . 1]" 1
34 1 11 ILE H 1 11 ILE MD . . 3.310 3.228 3.099 3.364 0.054 7 0 "[ . 1]" 1
35 1 8 ASN H 1 8 ASN HB3 . . 3.540 3.247 2.814 3.553 0.013 10 0 "[ . 1]" 1
36 1 7 MET HA 1 8 ASN H . . 3.080 2.461 2.247 3.381 0.301 10 0 "[ . 1]" 1
37 1 20 LEU H 1 20 LEU HA . . 2.750 2.799 2.756 2.817 0.067 10 0 "[ . 1]" 1
38 1 19 VAL H 1 20 LEU H . . 3.020 2.846 2.739 3.006 . 0 0 "[ . 1]" 1
39 1 19 VAL HB 1 20 LEU H . . 2.970 2.284 2.172 2.336 . 0 0 "[ . 1]" 1
40 1 19 VAL HA 1 20 LEU H . . 3.390 3.568 3.566 3.572 0.182 6 0 "[ . 1]" 1
41 1 34 PHE H 1 35 HIS H . . 3.000 3.091 3.084 3.100 0.100 6 0 "[ . 1]" 1
42 1 35 HIS H 1 35 HIS HB3 . . 3.050 2.766 2.439 3.089 0.039 2 0 "[ . 1]" 1
43 1 35 HIS H 1 35 HIS HB2 . . 3.090 2.376 2.118 2.640 . 0 0 "[ . 1]" 1
44 1 34 PHE HA 1 35 HIS H . . 2.930 2.685 2.661 2.710 . 0 0 "[ . 1]" 1
45 1 34 PHE H 1 34 PHE HB2 . . 3.510 2.683 2.646 2.727 . 0 0 "[ . 1]" 1
46 1 30 TYR HA 1 34 PHE H . . 3.820 3.384 3.257 3.440 . 0 0 "[ . 1]" 1
47 1 33 TYR H 1 34 PHE H . . 2.980 2.249 2.199 2.284 . 0 0 "[ . 1]" 1
48 1 26 ALA H 1 27 VAL H . . 3.200 2.820 2.785 2.842 . 0 0 "[ . 1]" 1
49 1 25 VAL H 1 26 ALA H . . 2.950 2.929 2.879 2.954 0.004 3 0 "[ . 1]" 1
50 1 26 ALA H 1 26 ALA HA . . 2.860 2.758 2.754 2.768 . 0 0 "[ . 1]" 1
51 1 25 VAL HB 1 26 ALA H . . 2.930 2.389 2.297 2.620 . 0 0 "[ . 1]" 1
52 1 26 ALA H 1 26 ALA MB . . 2.570 2.102 2.027 2.220 . 0 0 "[ . 1]" 1
53 1 19 VAL H 1 19 VAL MG2 . . 2.820 2.243 2.172 2.320 . 0 0 "[ . 1]" 1
54 1 18 SER H 1 19 VAL H . . 3.120 2.603 2.480 2.830 . 0 0 "[ . 1]" 1
55 1 19 VAL H 1 19 VAL HB . . 2.770 2.522 2.499 2.565 . 0 0 "[ . 1]" 1
56 1 19 VAL H 1 19 VAL HA . . 2.890 2.803 2.766 2.831 . 0 0 "[ . 1]" 1
57 1 24 VAL H 1 24 VAL HB . . 2.860 2.583 2.568 2.594 . 0 0 "[ . 1]" 1
58 1 24 VAL H 1 25 VAL H . . 3.030 2.953 2.911 3.063 0.033 10 0 "[ . 1]" 1
59 1 24 VAL H 1 24 VAL MG2 . . 2.900 2.107 1.987 2.178 . 0 0 "[ . 1]" 1
60 1 10 THR HB 1 11 ILE H . . 3.150 2.569 2.292 2.932 . 0 0 "[ . 1]" 1
61 1 11 ILE H 1 11 ILE HG13 . . 3.460 2.849 1.911 3.475 0.015 8 0 "[ . 1]" 1
62 1 11 ILE H 1 11 ILE HB . . 3.010 2.624 2.621 2.631 . 0 0 "[ . 1]" 1
63 1 11 ILE H 1 11 ILE HG12 . . 3.240 2.491 1.946 3.317 0.077 10 0 "[ . 1]" 1
64 1 18 SER H 1 18 SER HB2 . . 3.330 2.522 2.077 3.326 . 0 0 "[ . 1]" 1
65 1 27 VAL H 1 27 VAL MG2 . . 3.110 2.289 2.122 2.371 . 0 0 "[ . 1]" 1
66 1 24 VAL HA 1 27 VAL H . . 3.530 3.576 3.558 3.598 0.068 10 0 "[ . 1]" 1
67 1 27 VAL H 1 27 VAL HB . . 2.820 2.528 2.510 2.575 . 0 0 "[ . 1]" 1
68 1 26 ALA MB 1 27 VAL H . . 2.960 2.649 2.466 2.809 . 0 0 "[ . 1]" 1
69 1 25 VAL H 1 25 VAL HA . . 2.810 2.753 2.744 2.757 . 0 0 "[ . 1]" 1
70 1 25 VAL H 1 25 VAL MG2 . . 2.670 2.088 1.978 2.295 . 0 0 "[ . 1]" 1
71 1 25 VAL H 1 25 VAL HB . . 2.570 2.552 2.443 2.583 0.013 3 0 "[ . 1]" 1
72 1 30 TYR HB2 1 31 LYS H . . 3.270 3.316 3.298 3.349 0.079 3 0 "[ . 1]" 1
73 1 31 LYS H 1 31 LYS HG3 . . 3.150 2.128 2.030 2.922 . 0 0 "[ . 1]" 1
74 1 30 TYR HB3 1 31 LYS H . . 3.830 2.791 2.731 2.943 . 0 0 "[ . 1]" 1
75 1 3 ILE HB 1 5 SER H . . 3.880 3.809 3.512 3.998 0.118 2 0 "[ . 1]" 1
76 1 5 SER H 1 5 SER HB3 . . 3.710 3.229 2.277 3.594 . 0 0 "[ . 1]" 1
77 1 16 VAL MG2 1 17 LEU H . . 3.550 3.633 3.619 3.652 0.102 4 0 "[ . 1]" 1
78 1 17 LEU H 1 17 LEU HG . . 2.980 2.538 2.264 2.879 . 0 0 "[ . 1]" 1
79 1 17 LEU H 1 17 LEU HA . . 2.890 2.782 2.756 2.795 . 0 0 "[ . 1]" 1
80 1 17 LEU H 1 18 SER H . . 2.930 2.800 2.696 2.946 0.016 10 0 "[ . 1]" 1
81 1 14 VAL HA 1 17 LEU H . . 3.310 3.368 3.359 3.381 0.071 6 0 "[ . 1]" 1
82 1 16 VAL HB 1 17 LEU H . . 3.000 2.536 2.485 2.592 . 0 0 "[ . 1]" 1
83 1 23 SER H 1 23 SER HB2 . . 2.940 2.385 2.092 2.827 . 0 0 "[ . 1]" 1
84 1 22 VAL HB 1 23 SER H . . 3.190 2.342 2.263 2.385 . 0 0 "[ . 1]" 1
85 1 23 SER H 1 23 SER HB3 . . 3.250 2.733 2.284 3.161 . 0 0 "[ . 1]" 1
86 1 23 SER H 1 23 SER HA . . 2.700 2.761 2.756 2.767 0.067 1 0 "[ . 1]" 1
87 1 20 LEU H 1 21 VAL H . . 2.740 2.751 2.639 2.837 0.097 9 0 "[ . 1]" 1
88 1 21 VAL H 1 21 VAL HB . . 2.790 2.480 2.431 2.558 . 0 0 "[ . 1]" 1
89 1 20 LEU HB2 1 21 VAL H . . 3.340 3.085 2.651 3.371 0.031 3 0 "[ . 1]" 1
90 1 21 VAL H 1 21 VAL MG2 . . 2.730 2.299 2.092 2.399 . 0 0 "[ . 1]" 1
91 1 3 ILE H 1 3 ILE HB . . 2.910 2.653 2.614 2.690 . 0 0 "[ . 1]" 1
92 1 3 ILE H 1 3 ILE HG13 . . 3.370 2.251 1.946 3.444 0.074 3 0 "[ . 1]" 1
93 1 3 ILE H 1 4 THR H . . 3.120 2.946 2.855 2.986 . 0 0 "[ . 1]" 1
94 1 3 ILE H 1 3 ILE HG12 . . 3.890 3.194 1.928 3.900 0.010 7 0 "[ . 1]" 1
95 1 2 ASN HA 1 3 ILE H . . 2.770 2.406 2.141 2.643 . 0 0 "[ . 1]" 1
96 1 28 LEU H 1 28 LEU MD2 . . 4.120 3.899 3.642 4.000 . 0 0 "[ . 1]" 1
97 1 27 VAL H 1 28 LEU H . . 2.990 2.596 2.590 2.604 . 0 0 "[ . 1]" 1
98 1 28 LEU H 1 29 VAL H . . 3.100 2.928 2.850 2.959 . 0 0 "[ . 1]" 1
99 1 4 THR H 1 4 THR MG . . 3.300 3.293 3.135 3.404 0.104 4 0 "[ . 1]" 1
100 1 3 ILE HB 1 4 THR H . . 3.670 2.991 2.239 4.125 0.455 7 0 "[ . 1]" 1
101 1 4 THR H 1 4 THR HB . . 3.380 3.314 2.955 3.566 0.186 4 0 "[ . 1]" 1
102 1 3 ILE MG 1 4 THR H . . 3.680 3.540 3.133 4.127 0.447 8 0 "[ . 1]" 1
103 1 2 ASN HA 1 4 THR H . . 3.790 3.859 3.771 3.906 0.116 9 0 "[ . 1]" 1
104 1 6 GLN H 1 6 GLN HB3 . . 3.760 3.372 2.459 3.985 0.225 4 0 "[ . 1]" 1
105 1 5 SER HB3 1 6 GLN H . . 3.760 2.887 2.263 3.742 . 0 0 "[ . 1]" 1
106 1 6 GLN H 1 6 GLN QG . . 3.510 2.598 1.946 3.382 . 0 0 "[ . 1]" 1
107 1 33 TYR H 1 33 TYR QB . . 3.090 2.420 2.394 2.444 . 0 0 "[ . 1]" 1
108 1 14 VAL HB 1 15 SER H . . 3.830 2.551 2.527 2.574 . 0 0 "[ . 1]" 1
109 1 14 VAL H 1 14 VAL HB . . 2.790 2.645 2.604 2.684 . 0 0 "[ . 1]" 1
110 1 14 VAL H 1 14 VAL HA . . 2.660 2.754 2.753 2.755 0.095 2 0 "[ . 1]" 1
111 1 14 VAL H 1 15 SER H . . 3.310 2.849 2.840 2.856 . 0 0 "[ . 1]" 1
112 1 14 VAL H 1 14 VAL MG2 . . 3.070 2.068 1.926 2.168 . 0 0 "[ . 1]" 1
113 1 10 THR HA 1 13 GLY H . . 3.730 3.557 3.391 3.645 . 0 0 "[ . 1]" 1
114 1 12 ILE HB 1 13 GLY H . . 3.230 2.479 2.439 2.517 . 0 0 "[ . 1]" 1
115 1 13 GLY H 1 13 GLY HA2 . . 2.750 2.760 2.759 2.762 0.012 3 0 "[ . 1]" 1
116 1 7 MET H 1 7 MET HB2 . . 3.600 2.605 2.263 2.996 . 0 0 "[ . 1]" 1
117 1 12 ILE H 1 12 ILE HG13 . . 3.660 2.906 1.945 3.577 . 0 0 "[ . 1]" 1
118 1 12 ILE H 1 12 ILE HB . . 2.760 2.610 2.571 2.638 . 0 0 "[ . 1]" 1
119 1 12 ILE H 1 13 GLY H . . 3.160 2.798 2.751 2.858 . 0 0 "[ . 1]" 1
120 1 22 VAL H 1 23 SER H . . 2.940 2.880 2.739 2.934 . 0 0 "[ . 1]" 1
121 1 22 VAL H 1 22 VAL MG2 . . 2.850 2.099 1.965 2.270 . 0 0 "[ . 1]" 1
122 1 21 VAL H 1 22 VAL H . . 3.430 3.022 2.948 3.057 . 0 0 "[ . 1]" 1
123 1 22 VAL H 1 22 VAL HB . . 2.730 2.564 2.533 2.585 . 0 0 "[ . 1]" 1
124 1 16 VAL H 1 16 VAL MG2 . . 2.930 2.089 2.078 2.095 . 0 0 "[ . 1]" 1
125 1 15 SER HB2 1 16 VAL H . . 3.670 3.333 2.454 3.616 . 0 0 "[ . 1]" 1
126 1 16 VAL H 1 16 VAL HB . . 2.980 2.704 2.699 2.710 . 0 0 "[ . 1]" 1
127 1 16 VAL H 1 17 LEU H . . 3.090 2.694 2.685 2.705 . 0 0 "[ . 1]" 1
128 1 29 VAL H 1 29 VAL HB . . 3.140 2.663 2.620 2.692 . 0 0 "[ . 1]" 1
129 1 29 VAL H 1 29 VAL MG2 . . 3.340 1.933 1.908 2.034 . 0 0 "[ . 1]" 1
130 1 10 THR H 1 10 THR HB . . 2.990 3.019 3.018 3.023 0.033 10 0 "[ . 1]" 1
131 1 31 LYS H 1 32 PHE H . . 3.110 2.481 2.462 2.517 . 0 0 "[ . 1]" 1
132 1 32 PHE H 1 32 PHE QB . . 2.830 2.265 2.244 2.297 . 0 0 "[ . 1]" 1
133 1 31 LYS HA 1 32 PHE H . . 3.500 3.565 3.562 3.568 0.068 3 0 "[ . 1]" 1
134 1 29 VAL HB 1 30 TYR H . . 3.320 2.585 2.431 2.668 . 0 0 "[ . 1]" 1
135 1 30 TYR H 1 30 TYR HB2 . . 3.130 2.078 2.074 2.080 . 0 0 "[ . 1]" 1
136 1 29 VAL HA 1 30 TYR H . . 3.520 3.537 3.526 3.556 0.036 3 0 "[ . 1]" 1
137 1 30 TYR H 1 30 TYR HB3 . . 3.140 3.204 3.188 3.241 0.101 3 0 "[ . 1]" 1
138 1 29 VAL H 1 30 TYR H . . 3.250 2.640 2.629 2.663 . 0 0 "[ . 1]" 1
139 1 4 THR HA 1 4 THR MG . . 3.140 2.596 2.186 3.208 0.068 1 0 "[ . 1]" 1
140 1 3 ILE HB 1 3 ILE MD . . 3.030 2.413 2.016 3.215 0.185 3 0 "[ . 1]" 1
141 1 16 VAL HA 1 16 VAL MG2 . . 2.940 2.424 2.418 2.429 . 0 0 "[ . 1]" 1
142 1 12 ILE MG 1 16 VAL MG2 . . 2.510 2.491 2.473 2.510 0.000 1 0 "[ . 1]" 1
143 1 9 LYS HD2 1 12 ILE HB . . 4.170 3.469 2.289 4.051 . 0 0 "[ . 1]" 1
144 1 17 LEU QB 1 17 LEU HG . . 2.740 2.415 2.359 2.466 . 0 0 "[ . 1]" 1
145 1 27 VAL MG1 1 31 LYS HG3 . . 3.540 2.695 2.559 2.821 . 0 0 "[ . 1]" 1
146 1 28 LEU HB2 1 28 LEU MD2 . . 3.340 3.149 3.138 3.171 . 0 0 "[ . 1]" 1
147 1 28 LEU MD2 1 32 PHE QD . . 3.870 3.402 3.190 3.675 . 0 0 "[ . 1]" 1
148 1 11 ILE MD 1 11 ILE MG . . 2.400 2.041 1.941 2.109 . 0 0 "[ . 1]" 1
149 1 3 ILE MG 1 4 THR MG . . 2.740 2.675 2.500 2.892 0.152 8 0 "[ . 1]" 1
150 1 3 ILE HA 1 3 ILE MG . . 3.020 2.320 2.264 2.389 . 0 0 "[ . 1]" 1
151 1 20 LEU MD1 1 24 VAL MG2 . . 2.960 3.021 2.977 3.182 0.222 10 0 "[ . 1]" 1
152 1 12 ILE HB 1 12 ILE MD . . 3.370 2.885 2.359 3.230 . 0 0 "[ . 1]" 1
153 1 25 VAL MG1 1 29 VAL MG2 . . 3.450 2.550 2.417 2.594 . 0 0 "[ . 1]" 1
154 1 29 VAL MG1 1 34 PHE QD . . 3.800 3.865 3.843 3.893 0.093 1 0 "[ . 1]" 1
155 1 28 LEU HB2 1 28 LEU MD1 . . 3.530 2.206 2.160 2.230 . 0 0 "[ . 1]" 1
156 1 20 LEU HB3 1 20 LEU MD2 . . 3.570 2.414 2.122 3.171 . 0 0 "[ . 1]" 1
157 1 31 LYS QE 1 31 LYS HG3 . . 3.920 3.157 2.488 3.394 . 0 0 "[ . 1]" 1
158 1 12 ILE MD 1 12 ILE MG . . 2.400 1.999 1.921 2.087 . 0 0 "[ . 1]" 1
159 1 31 LYS HB3 1 31 LYS QD . . 2.770 2.585 1.933 2.773 0.003 2 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 63
_Distance_constraint_stats_list.Viol_count 620
_Distance_constraint_stats_list.Viol_total 2715.761
_Distance_constraint_stats_list.Viol_max 0.712
_Distance_constraint_stats_list.Viol_rms 0.1879
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4311
_Distance_constraint_stats_list.Viol_average_violations_only 0.4380
_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 11 ILE 15.383 0.692 5 10 [****+*****]
1 12 ILE 16.029 0.703 10 10 [*-*******+]
1 13 GLY 16.556 0.703 9 10 [********+-]
1 14 VAL 12.131 0.664 6 10 [****-+****]
1 15 SER 31.792 0.705 4 10 [***+******]
1 16 VAL 31.600 0.706 4 10 [-**+******]
1 17 LEU 31.734 0.703 9 10 [********+-]
1 18 SER 27.622 0.712 4 10 [**-+******]
1 19 VAL 31.036 0.705 4 10 [***+******]
1 20 LEU 21.569 0.706 4 10 [-**+******]
1 21 VAL 28.814 0.703 9 10 [****-***+*]
1 22 VAL 27.351 0.712 4 10 [**-+******]
1 23 SER 30.869 0.702 2 10 [*+***-****]
1 24 VAL 13.677 0.536 10 2 "[ -. +]"
1 25 VAL 29.160 0.710 10 10 [*********+]
1 26 ALA 27.686 0.700 5 10 [**-*+*****]
1 27 VAL 32.078 0.711 2 10 [*+*-******]
1 28 LEU 14.105 0.536 10 2 "[ -. +]"
1 29 VAL 23.121 0.710 10 10 [**-******+]
1 30 TYR 21.111 0.600 10 10 [**-******+]
1 31 LYS 28.126 0.711 2 10 [*+**-*****]
1 32 PHE 6.427 0.420 10 0 "[ . 1]"
1 33 TYR 7.597 0.432 3 0 "[ . 1]"
1 34 PHE 5.286 0.312 8 0 "[ . 1]"
1 35 HIS 12.291 0.703 7 10 [****-*+***]
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 11 ILE O 1 15 SER H . . 1.700 2.119 2.057 2.176 0.476 4 0 "[ . 1]" 2
2 1 11 ILE C 1 15 SER H . . 2.600 3.256 3.210 3.292 0.692 5 10 [****+***-*] 2
3 1 11 ILE O 1 15 SER N . . 2.600 3.063 3.014 3.113 0.513 5 1 "[ + 1]" 2
4 1 12 ILE O 1 16 VAL H . . 1.700 2.132 2.119 2.138 0.438 3 0 "[ . 1]" 2
5 1 12 ILE C 1 16 VAL H . . 2.600 3.302 3.301 3.303 0.703 10 10 [*-*******+] 2
6 1 12 ILE O 1 16 VAL N . . 2.600 3.069 3.067 3.072 0.472 4 0 "[ . 1]" 2
7 1 13 GLY O 1 17 LEU H . . 1.700 2.150 2.145 2.154 0.454 4 0 "[ . 1]" 2
8 1 13 GLY C 1 17 LEU H . . 2.600 3.302 3.301 3.303 0.703 9 10 [********+-] 2
9 1 13 GLY O 1 17 LEU N . . 2.600 3.104 3.101 3.105 0.505 9 10 [********+-] 2
10 1 14 VAL O 1 18 SER H . . 1.700 1.996 1.963 2.048 0.348 6 0 "[ . 1]" 2
11 1 14 VAL C 1 18 SER H . . 2.600 3.191 3.138 3.264 0.664 6 10 [****-+****] 2
12 1 14 VAL O 1 18 SER N . . 2.600 2.927 2.865 3.019 0.419 6 0 "[ . 1]" 2
13 1 15 SER O 1 19 VAL H . . 1.700 2.203 2.202 2.206 0.506 9 10 [***-****+*] 2
14 1 15 SER C 1 19 VAL H . . 2.600 3.266 3.245 3.305 0.705 4 10 [*-*+******] 2
15 1 15 SER O 1 19 VAL N . . 2.600 3.071 3.019 3.138 0.538 10 4 "[ *.- *+]" 2
16 1 16 VAL O 1 20 LEU H . . 1.700 2.093 2.076 2.125 0.425 4 0 "[ . 1]" 2
17 1 16 VAL C 1 20 LEU H . . 2.600 3.302 3.300 3.306 0.706 4 10 [-**+******] 2
18 1 16 VAL O 1 20 LEU N . . 2.600 3.062 3.036 3.096 0.496 4 0 "[ . 1]" 2
19 1 17 LEU O 1 21 VAL H . . 1.700 2.131 1.860 2.206 0.506 2 6 "[*+* - ** 1]" 2
20 1 17 LEU C 1 21 VAL H . . 2.600 3.218 3.045 3.303 0.703 9 8 "[*-* ****+1]" 2
21 1 17 LEU O 1 21 VAL N . . 2.600 3.069 2.808 3.137 0.537 1 8 "[+** *-***1]" 2
22 1 18 SER O 1 22 VAL H . . 1.700 2.132 2.058 2.191 0.491 8 0 "[ . 1]" 2
23 1 18 SER C 1 22 VAL H . . 2.600 3.228 3.145 3.312 0.712 4 10 [-**+******] 2
24 1 18 SER O 1 22 VAL N . . 2.600 3.089 3.024 3.140 0.540 5 5 "[ *- + ** 1]" 2
25 1 19 VAL O 1 23 SER H . . 1.700 2.079 1.948 2.125 0.425 5 0 "[ . 1]" 2
26 1 19 VAL C 1 23 SER H . . 2.600 3.241 3.171 3.301 0.701 10 10 [*****-***+] 2
27 1 19 VAL O 1 23 SER N . . 2.600 3.042 2.918 3.089 0.489 5 0 "[ . 1]" 2
28 1 20 LEU O 1 24 VAL H . . 1.700 1.797 1.771 1.824 0.124 7 0 "[ . 1]" 2
29 1 20 LEU C 1 24 VAL H . . 2.600 2.965 2.820 3.027 0.427 7 0 "[ . 1]" 2
30 1 20 LEU O 1 24 VAL N . . 2.600 2.738 2.601 2.794 0.194 7 0 "[ . 1]" 2
31 1 21 VAL O 1 25 VAL H . . 1.700 2.053 1.847 2.213 0.513 4 2 "[ +. -]" 2
32 1 21 VAL C 1 25 VAL H . . 2.600 3.207 3.060 3.279 0.679 1 8 "[+**** ** -]" 2
33 1 21 VAL O 1 25 VAL N . . 2.600 3.004 2.815 3.081 0.481 4 0 "[ . 1]" 2
34 1 22 VAL O 1 26 ALA H . . 1.700 1.977 1.792 2.102 0.402 2 0 "[ . 1]" 2
35 1 22 VAL C 1 26 ALA H . . 2.600 3.167 2.937 3.300 0.700 5 6 "[**- + ** 1]" 2
36 1 22 VAL O 1 26 ALA N . . 2.600 2.942 2.711 3.079 0.479 1 0 "[ . 1]" 2
37 1 23 SER O 1 27 VAL H . . 1.700 2.160 2.141 2.186 0.486 3 0 "[ . 1]" 2
38 1 23 SER C 1 27 VAL H . . 2.600 3.301 3.301 3.302 0.702 2 10 [*+*-******] 2
39 1 23 SER O 1 27 VAL N . . 2.600 3.062 3.034 3.080 0.480 7 0 "[ . 1]" 2
40 1 24 VAL O 1 28 LEU H . . 1.700 1.840 1.796 1.965 0.265 10 0 "[ . 1]" 2
41 1 24 VAL C 1 28 LEU H . . 2.600 3.029 2.988 3.136 0.536 10 2 "[ -. +]" 2
42 1 24 VAL O 1 28 LEU N . . 2.600 2.800 2.755 2.923 0.323 10 0 "[ . 1]" 2
43 1 25 VAL O 1 29 VAL H . . 1.700 2.087 2.083 2.099 0.399 10 0 "[ . 1]" 2
44 1 25 VAL C 1 29 VAL H . . 2.600 3.306 3.303 3.310 0.710 10 10 [**-******+] 2
45 1 25 VAL O 1 29 VAL N . . 2.600 3.060 3.055 3.074 0.474 10 0 "[ . 1]" 2
46 1 26 ALA O 1 30 TYR H . . 1.700 2.201 2.200 2.202 0.502 10 10 [**-******+] 2
47 1 26 ALA C 1 30 TYR H . . 2.600 3.187 3.178 3.200 0.600 10 10 [**-******+] 2
48 1 26 ALA O 1 30 TYR N . . 2.600 3.095 3.078 3.126 0.526 3 5 "[*-+ . **1]" 2
49 1 27 VAL O 1 31 LYS H . . 1.700 2.131 2.127 2.138 0.438 3 0 "[ . 1]" 2
50 1 27 VAL C 1 31 LYS H . . 2.600 3.309 3.302 3.311 0.711 2 10 [*+-*******] 2
51 1 27 VAL O 1 31 LYS N . . 2.600 3.043 3.033 3.049 0.449 10 0 "[ . 1]" 2
52 1 28 LEU O 1 32 PHE H . . 1.700 1.810 1.797 1.821 0.121 10 0 "[ . 1]" 2
53 1 28 LEU C 1 32 PHE H . . 2.600 2.990 2.956 3.020 0.420 10 0 "[ . 1]" 2
54 1 28 LEU O 1 32 PHE N . . 2.600 2.742 2.738 2.747 0.147 10 0 "[ . 1]" 2
55 1 29 VAL O 1 33 TYR H . . 1.700 1.934 1.901 1.956 0.256 10 0 "[ . 1]" 2
56 1 29 VAL C 1 33 TYR H . . 2.600 3.006 2.978 3.032 0.432 3 0 "[ . 1]" 2
57 1 29 VAL O 1 33 TYR N . . 2.600 2.720 2.713 2.730 0.130 2 0 "[ . 1]" 2
58 1 30 TYR O 1 34 PHE H . . 1.700 1.999 1.984 2.012 0.312 8 0 "[ . 1]" 2
59 1 30 TYR C 1 34 PHE H . . 2.600 2.727 2.696 2.754 0.154 2 0 "[ . 1]" 2
60 1 30 TYR O 1 34 PHE N . . 2.600 2.703 2.678 2.710 0.110 6 0 "[ . 1]" 2
61 1 31 LYS O 1 35 HIS H . . 1.700 2.236 2.235 2.238 0.538 1 10 [+***-*****] 2
62 1 31 LYS C 1 35 HIS H . . 2.600 3.293 3.279 3.303 0.703 7 10 [*-****+***] 2
63 1 31 LYS O 1 35 HIS N . . 2.600 2.586 2.582 2.591 . 0 0 "[ . 1]" 2
stop_
save_
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