NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
620458 |
5nam   |
34108 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5nam
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 186
_Distance_constraint_stats_list.Viol_count 455
_Distance_constraint_stats_list.Viol_total 544.699
_Distance_constraint_stats_list.Viol_max 1.341
_Distance_constraint_stats_list.Viol_rms 0.0997
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0293
_Distance_constraint_stats_list.Viol_average_violations_only 0.1197
_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 0.000 0.000 . 0 "[ . 1]"
1 2 ASN 0.036 0.036 5 0 "[ . 1]"
1 3 ILE 0.726 0.085 4 0 "[ . 1]"
1 4 THR 0.951 0.085 4 0 "[ . 1]"
1 5 SER 0.629 0.153 10 0 "[ . 1]"
1 6 GLN 0.000 0.000 . 0 "[ . 1]"
1 7 MET 0.581 0.222 10 0 "[ . 1]"
1 8 ASN 3.940 0.222 10 0 "[ . 1]"
1 9 LYS 8.982 0.590 6 10 [*****+-***]
1 10 THR 9.035 0.590 6 10 [*****+-***]
1 11 ILE 1.902 0.176 3 0 "[ . 1]"
1 12 ILE 4.001 0.243 7 0 "[ . 1]"
1 13 GLY 3.768 0.243 7 0 "[ . 1]"
1 14 VAL 0.978 0.073 7 0 "[ . 1]"
1 15 SER 1.383 0.140 5 0 "[ . 1]"
1 16 VAL 1.151 0.140 5 0 "[ . 1]"
1 17 LEU 0.688 0.107 7 0 "[ . 1]"
1 18 SER 0.697 0.054 6 0 "[ . 1]"
1 19 VAL 0.117 0.015 7 0 "[ . 1]"
1 20 LEU 1.367 0.104 6 0 "[ . 1]"
1 21 VAL 1.748 0.104 6 0 "[ . 1]"
1 22 VAL 0.844 0.070 1 0 "[ . 1]"
1 23 SER 0.932 0.077 6 0 "[ . 1]"
1 24 VAL 0.149 0.077 6 0 "[ . 1]"
1 25 VAL 3.159 0.272 5 0 "[ . 1]"
1 26 ALA 2.701 0.272 5 0 "[ . 1]"
1 27 VAL 1.277 0.165 7 0 "[ . 1]"
1 28 LEU 1.477 0.094 9 0 "[ . 1]"
1 29 VAL 1.894 0.168 7 0 "[ . 1]"
1 30 TYR 0.168 0.168 7 0 "[ . 1]"
1 31 LYS 2.377 0.165 7 0 "[ . 1]"
1 32 PHE 1.100 0.136 7 0 "[ . 1]"
1 33 TYR 1.072 0.154 7 0 "[ . 1]"
1 34 PHE 7.169 1.111 7 10 [******+**-]
1 35 HIS 0.081 0.033 3 0 "[ . 1]"
1 36 LEU 3.105 0.302 6 0 "[ . 1]"
1 37 MET 17.039 1.341 9 10 [**-*****+*]
1 38 LEU 6.950 1.341 9 6 "[* -*. * +*]"
1 39 LEU 0.098 0.020 3 0 "[ . 1]"
1 40 ALA 2.741 0.275 7 0 "[ . 1]"
1 41 GLY 0.933 0.094 10 0 "[ . 1]"
1 42 CYS 6.221 0.275 7 0 "[ . 1]"
1 43 ILE 2.546 0.256 4 0 "[ . 1]"
1 44 LYS 0.000 0.000 . 0 "[ . 1]"
1 45 TYR 0.000 0.000 . 0 "[ . 1]"
1 46 GLY 0.000 0.000 . 0 "[ . 1]"
1 47 ARG 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 38 LEU H 1 38 LEU HA . . 2.880 2.809 2.789 2.826 . 0 0 "[ . 1]" 1
2 1 37 MET H 1 37 MET HG3 . . 3.160 2.943 2.827 3.118 . 0 0 "[ . 1]" 1
3 1 37 MET H 1 37 MET HB2 . . 3.040 2.202 2.154 2.246 . 0 0 "[ . 1]" 1
4 1 35 HIS H 1 35 HIS HB2 . . 3.010 2.307 2.086 2.521 . 0 0 "[ . 1]" 1
5 1 30 TYR H 1 30 TYR HB3 . . 3.390 2.595 2.483 2.738 . 0 0 "[ . 1]" 1
6 1 29 VAL H 1 29 VAL HB . . 3.160 2.407 2.400 2.412 . 0 0 "[ . 1]" 1
7 1 27 VAL MG1 1 28 LEU H . . 3.210 2.715 2.679 2.785 . 0 0 "[ . 1]" 1
8 1 28 LEU H 1 28 LEU HB3 . . 3.610 3.585 3.583 3.589 . 0 0 "[ . 1]" 1
9 1 28 LEU H 1 28 LEU HG . . 3.130 2.487 2.369 2.516 . 0 0 "[ . 1]" 1
10 1 27 VAL H 1 27 VAL MG2 . . 2.940 2.380 2.328 2.451 . 0 0 "[ . 1]" 1
11 1 27 VAL H 1 27 VAL HB . . 3.210 2.431 2.426 2.447 . 0 0 "[ . 1]" 1
12 1 26 ALA H 1 26 ALA MB . . 2.870 2.213 2.211 2.219 . 0 0 "[ . 1]" 1
13 1 25 VAL H 1 25 VAL MG2 . . 2.820 2.672 2.565 2.735 . 0 0 "[ . 1]" 1
14 1 25 VAL H 1 25 VAL HB . . 2.910 2.278 2.268 2.280 . 0 0 "[ . 1]" 1
15 1 25 VAL H 1 25 VAL HA . . 3.130 2.775 2.766 2.786 . 0 0 "[ . 1]" 1
16 1 24 VAL H 1 24 VAL MG2 . . 2.890 1.957 1.925 2.045 . 0 0 "[ . 1]" 1
17 1 24 VAL H 1 24 VAL HB . . 2.870 2.619 2.595 2.689 . 0 0 "[ . 1]" 1
18 1 24 VAL H 1 24 VAL HA . . 3.050 2.752 2.750 2.755 . 0 0 "[ . 1]" 1
19 1 22 VAL H 1 22 VAL QG . . 2.940 2.231 2.132 2.353 . 0 0 "[ . 1]" 1
20 1 22 VAL H 1 22 VAL HB . . 3.040 2.476 2.466 2.485 . 0 0 "[ . 1]" 1
21 1 23 SER H 1 23 SER HA . . 3.030 2.779 2.773 2.784 . 0 0 "[ . 1]" 1
22 1 23 SER H 1 23 SER HB3 . . 3.140 2.579 2.269 3.159 0.019 6 0 "[ . 1]" 1
23 1 23 SER H 1 23 SER HB2 . . 3.320 2.651 2.256 3.381 0.061 6 0 "[ . 1]" 1
24 1 20 LEU H 1 20 LEU HB2 . . 3.050 2.831 2.821 2.848 . 0 0 "[ . 1]" 1
25 1 20 LEU H 1 20 LEU HA . . 2.990 2.826 2.809 2.839 . 0 0 "[ . 1]" 1
26 1 19 VAL H 1 19 VAL HA . . 3.060 2.751 2.749 2.752 . 0 0 "[ . 1]" 1
27 1 17 LEU HA 1 18 SER H . . 3.700 3.540 3.534 3.557 . 0 0 "[ . 1]" 1
28 1 18 SER H 1 18 SER HB2 . . 3.530 2.635 2.300 3.525 . 0 0 "[ . 1]" 1
29 1 16 VAL H 1 16 VAL MG2 . . 2.840 2.265 2.173 2.338 . 0 0 "[ . 1]" 1
30 1 16 VAL H 1 16 VAL HB . . 3.050 2.516 2.502 2.550 . 0 0 "[ . 1]" 1
31 1 17 LEU H 1 17 LEU HA . . 3.120 2.753 2.750 2.756 . 0 0 "[ . 1]" 1
32 1 15 SER H 1 15 SER QB . . 3.130 2.252 2.240 2.261 . 0 0 "[ . 1]" 1
33 1 14 VAL H 1 14 VAL HB . . 3.180 2.545 2.509 2.596 . 0 0 "[ . 1]" 1
34 1 14 VAL H 1 14 VAL HA . . 3.040 2.789 2.748 2.816 . 0 0 "[ . 1]" 1
35 1 10 THR H 1 10 THR MG . . 3.840 2.860 2.023 3.316 . 0 0 "[ . 1]" 1
36 1 10 THR H 1 10 THR HB . . 3.310 3.458 3.316 3.619 0.309 9 0 "[ . 1]" 1
37 1 9 LYS HA 1 10 THR H . . 2.980 3.563 3.550 3.570 0.590 6 10 [*****+-***] 1
38 1 4 THR H 1 10 THR MG . . 2.760 2.809 2.764 2.844 0.084 7 0 "[ . 1]" 1
39 1 3 ILE H 1 3 ILE HA . . 2.910 2.876 2.759 2.948 0.038 4 0 "[ . 1]" 1
40 1 37 MET HB3 1 38 LEU H . . 3.210 3.202 3.138 3.218 0.008 1 0 "[ . 1]" 1
41 1 37 MET H 1 38 LEU H . . 2.950 2.801 2.737 2.844 . 0 0 "[ . 1]" 1
42 1 36 LEU HA 1 39 LEU H . . 3.500 3.507 3.471 3.520 0.020 3 0 "[ . 1]" 1
43 1 39 LEU H 1 39 LEU HA . . 2.910 2.849 2.797 2.879 . 0 0 "[ . 1]" 1
44 1 39 LEU H 1 40 ALA H . . 3.030 2.541 2.416 2.848 . 0 0 "[ . 1]" 1
45 1 8 ASN H 1 11 ILE MD . . 3.530 3.659 3.599 3.706 0.176 3 0 "[ . 1]" 1
46 1 8 ASN H 1 9 LYS H . . 3.510 2.808 2.664 2.868 . 0 0 "[ . 1]" 1
47 1 7 MET QB 1 8 ASN H . . 3.220 2.860 2.355 3.442 0.222 10 0 "[ . 1]" 1
48 1 7 MET HA 1 8 ASN H . . 3.010 2.299 2.196 2.470 . 0 0 "[ . 1]" 1
49 1 18 SER HA 1 22 VAL H . . 3.730 3.750 3.741 3.784 0.054 6 0 "[ . 1]" 1
50 1 21 VAL H 1 22 VAL H . . 3.510 2.900 2.869 2.926 . 0 0 "[ . 1]" 1
51 1 22 VAL H 1 23 SER H . . 3.280 2.918 2.901 2.933 . 0 0 "[ . 1]" 1
52 1 29 VAL HA 1 30 TYR H . . 3.660 3.560 3.547 3.567 . 0 0 "[ . 1]" 1
53 1 29 VAL QG 1 30 TYR H . . 3.800 2.936 2.763 3.081 . 0 0 "[ . 1]" 1
54 1 27 VAL HA 1 30 TYR H . . 4.110 3.956 3.877 3.999 . 0 0 "[ . 1]" 1
55 1 30 TYR H 1 31 LYS H . . 3.490 2.441 2.438 2.445 . 0 0 "[ . 1]" 1
56 1 12 ILE MG 1 13 GLY H . . 3.460 3.516 3.502 3.528 0.068 6 0 "[ . 1]" 1
57 1 12 ILE HG13 1 13 GLY H . . 3.400 3.611 3.591 3.643 0.243 7 0 "[ . 1]" 1
58 1 12 ILE HB 1 13 GLY H . . 3.340 2.205 2.176 2.231 . 0 0 "[ . 1]" 1
59 1 10 THR HA 1 13 GLY H . . 3.520 3.594 3.578 3.622 0.102 7 0 "[ . 1]" 1
60 1 12 ILE H 1 13 GLY H . . 3.350 2.715 2.676 2.751 . 0 0 "[ . 1]" 1
61 1 26 ALA MB 1 27 VAL H . . 3.570 2.672 2.640 2.736 . 0 0 "[ . 1]" 1
62 1 24 VAL HA 1 27 VAL H . . 3.770 3.517 3.468 3.542 . 0 0 "[ . 1]" 1
63 1 26 ALA HA 1 27 VAL H . . 3.940 3.513 3.499 3.519 . 0 0 "[ . 1]" 1
64 1 46 GLY HA2 1 47 ARG H . . 2.670 2.268 2.138 2.491 . 0 0 "[ . 1]" 1
65 1 5 SER H 1 5 SER HB3 . . 2.990 3.012 2.795 3.143 0.153 10 0 "[ . 1]" 1
66 1 4 THR HA 1 5 SER H . . 2.670 2.360 2.142 2.724 0.054 1 0 "[ . 1]" 1
67 1 17 LEU HB2 1 18 SER H . . 3.560 2.777 2.668 2.814 . 0 0 "[ . 1]" 1
68 1 18 SER H 1 19 VAL H . . 3.140 2.770 2.723 2.875 . 0 0 "[ . 1]" 1
69 1 19 VAL H 1 19 VAL HB . . 2.910 2.577 2.565 2.592 . 0 0 "[ . 1]" 1
70 1 19 VAL H 1 20 LEU H . . 3.040 2.836 2.820 2.889 . 0 0 "[ . 1]" 1
71 1 18 SER HA 1 19 VAL H . . 3.760 3.563 3.560 3.564 . 0 0 "[ . 1]" 1
72 1 19 VAL H 1 19 VAL MG2 . . 2.920 2.103 2.046 2.181 . 0 0 "[ . 1]" 1
73 1 44 LYS HA 1 45 TYR H . . 2.490 2.397 2.302 2.481 . 0 0 "[ . 1]" 1
74 1 44 LYS QB 1 45 TYR H . . 2.700 2.491 2.260 2.689 . 0 0 "[ . 1]" 1
75 1 40 ALA MB 1 42 CYS H . . 3.920 4.194 4.193 4.195 0.275 7 0 "[ . 1]" 1
76 1 42 CYS H 1 43 ILE H . . 2.660 2.485 2.255 2.659 . 0 0 "[ . 1]" 1
77 1 41 GLY HA2 1 42 CYS H . . 2.880 2.973 2.972 2.974 0.094 10 0 "[ . 1]" 1
78 1 23 SER HB3 1 24 VAL H . . 3.730 2.370 2.108 3.807 0.077 6 0 "[ . 1]" 1
79 1 23 SER HA 1 24 VAL H . . 3.660 3.570 3.570 3.570 . 0 0 "[ . 1]" 1
80 1 24 VAL H 1 25 VAL H . . 3.160 2.839 2.830 2.846 . 0 0 "[ . 1]" 1
81 1 40 ALA MB 1 41 GLY H . . 3.120 2.359 2.355 2.368 . 0 0 "[ . 1]" 1
82 1 19 VAL HA 1 20 LEU H . . 3.580 3.533 3.524 3.555 . 0 0 "[ . 1]" 1
83 1 19 VAL HB 1 20 LEU H . . 3.120 2.644 2.468 2.709 . 0 0 "[ . 1]" 1
84 1 27 VAL H 1 28 LEU H . . 3.250 3.002 2.971 3.010 . 0 0 "[ . 1]" 1
85 1 27 VAL HA 1 28 LEU H . . 3.750 3.571 3.570 3.572 . 0 0 "[ . 1]" 1
86 1 27 VAL HB 1 28 LEU H . . 3.430 2.302 2.231 2.363 . 0 0 "[ . 1]" 1
87 1 25 VAL HA 1 28 LEU H . . 4.100 4.129 4.112 4.135 0.035 6 0 "[ . 1]" 1
88 1 24 VAL HA 1 28 LEU H . . 3.930 3.936 3.922 3.942 0.012 6 0 "[ . 1]" 1
89 1 28 LEU H 1 29 VAL H . . 3.360 2.601 2.564 2.646 . 0 0 "[ . 1]" 1
90 1 2 ASN HA 1 3 ILE H . . 2.740 2.630 2.327 2.776 0.036 5 0 "[ . 1]" 1
91 1 2 ASN H 1 3 ILE H . . 3.150 3.010 2.727 3.149 . 0 0 "[ . 1]" 1
92 1 8 ASN HA 1 9 LYS H . . 3.360 3.542 3.497 3.565 0.205 7 0 "[ . 1]" 1
93 1 9 LYS H 1 10 THR H . . 3.110 2.960 2.873 3.026 . 0 0 "[ . 1]" 1
94 1 9 LYS HB2 1 10 THR H . . 3.490 2.869 2.191 3.468 . 0 0 "[ . 1]" 1
95 1 31 LYS H 1 32 PHE H . . 3.490 2.932 2.886 2.957 . 0 0 "[ . 1]" 1
96 1 45 TYR HB3 1 46 GLY H . . 3.350 2.942 2.354 3.327 . 0 0 "[ . 1]" 1
97 1 45 TYR HA 1 46 GLY H . . 2.500 2.323 2.193 2.451 . 0 0 "[ . 1]" 1
98 1 35 HIS HA 1 36 LEU H . . 3.750 3.532 3.509 3.544 . 0 0 "[ . 1]" 1
99 1 36 LEU H 1 37 MET H . . 3.010 2.918 2.719 3.014 0.004 6 0 "[ . 1]" 1
100 1 35 HIS HB2 1 36 LEU H . . 3.790 2.919 2.568 3.649 . 0 0 "[ . 1]" 1
101 1 29 VAL H 1 30 TYR H . . 3.530 2.841 2.734 2.920 . 0 0 "[ . 1]" 1
102 1 28 LEU HB3 1 29 VAL H . . 3.710 3.782 3.761 3.804 0.094 9 0 "[ . 1]" 1
103 1 14 VAL MG1 1 15 SER H . . 3.470 3.274 3.211 3.308 . 0 0 "[ . 1]" 1
104 1 14 VAL MG2 1 15 SER H . . 3.760 3.783 3.774 3.791 0.031 10 0 "[ . 1]" 1
105 1 14 VAL HB 1 15 SER H . . 3.580 2.429 2.412 2.438 . 0 0 "[ . 1]" 1
106 1 15 SER H 1 15 SER HA . . 3.100 2.778 2.767 2.785 . 0 0 "[ . 1]" 1
107 1 5 SER HB3 1 6 GLN H . . 3.760 2.723 2.415 2.823 . 0 0 "[ . 1]" 1
108 1 5 SER HA 1 6 GLN H . . 2.790 2.723 2.713 2.740 . 0 0 "[ . 1]" 1
109 1 36 LEU HB2 1 37 MET H . . 3.170 2.279 2.137 2.526 . 0 0 "[ . 1]" 1
110 1 36 LEU HA 1 37 MET H . . 3.270 3.568 3.556 3.572 0.302 6 0 "[ . 1]" 1
111 1 36 LEU HB3 1 37 MET H . . 3.320 3.281 2.948 3.326 0.006 4 0 "[ . 1]" 1
112 1 42 CYS HA 1 43 ILE H . . 3.230 3.485 3.483 3.486 0.256 4 0 "[ . 1]" 1
113 1 43 ILE H 1 43 ILE HA . . 2.960 2.870 2.275 2.949 . 0 0 "[ . 1]" 1
114 1 42 CYS QB 1 43 ILE H . . 3.050 2.822 2.799 2.910 . 0 0 "[ . 1]" 1
115 1 13 GLY H 1 14 VAL H . . 3.410 2.908 2.883 2.949 . 0 0 "[ . 1]" 1
116 1 14 VAL H 1 14 VAL MG2 . . 2.960 2.042 1.944 2.210 . 0 0 "[ . 1]" 1
117 1 14 VAL H 1 15 SER H . . 3.160 2.810 2.745 2.917 . 0 0 "[ . 1]" 1
118 1 10 THR HA 1 14 VAL H . . 3.430 3.472 3.460 3.492 0.062 10 0 "[ . 1]" 1
119 1 8 ASN HA 1 11 ILE H . . 3.350 3.412 3.356 3.441 0.091 7 0 "[ . 1]" 1
120 1 10 THR H 1 11 ILE H . . 3.190 2.785 2.729 2.861 . 0 0 "[ . 1]" 1
121 1 5 SER HB3 1 7 MET H . . 3.490 3.105 2.733 3.508 0.018 1 0 "[ . 1]" 1
122 1 6 GLN HA 1 7 MET H . . 2.880 2.725 2.604 2.858 . 0 0 "[ . 1]" 1
123 1 25 VAL HB 1 26 ALA H . . 3.240 2.424 2.403 2.462 . 0 0 "[ . 1]" 1
124 1 26 ALA H 1 27 VAL H . . 3.320 2.643 2.612 2.650 . 0 0 "[ . 1]" 1
125 1 25 VAL MG1 1 26 ALA H . . 3.260 2.383 2.374 2.401 . 0 0 "[ . 1]" 1
126 1 25 VAL HA 1 26 ALA H . . 3.650 3.571 3.570 3.572 . 0 0 "[ . 1]" 1
127 1 23 SER HA 1 26 ALA H . . 3.830 3.842 3.821 3.848 0.018 10 0 "[ . 1]" 1
128 1 25 VAL H 1 26 ALA H . . 3.250 2.982 2.961 2.990 . 0 0 "[ . 1]" 1
129 1 43 ILE HA 1 44 LYS H . . 2.560 2.262 2.144 2.482 . 0 0 "[ . 1]" 1
130 1 34 PHE HB3 1 35 HIS H . . 3.450 2.617 2.445 2.873 . 0 0 "[ . 1]" 1
131 1 34 PHE HB2 1 35 HIS H . . 3.420 3.417 3.361 3.453 0.033 3 0 "[ . 1]" 1
132 1 34 PHE H 1 35 HIS H . . 3.180 2.724 2.611 2.852 . 0 0 "[ . 1]" 1
133 1 32 PHE HA 1 35 HIS H . . 3.610 3.137 3.040 3.279 . 0 0 "[ . 1]" 1
134 1 14 VAL HA 1 17 LEU H . . 3.730 3.624 3.493 3.738 0.008 5 0 "[ . 1]" 1
135 1 13 GLY HA2 1 17 LEU H . . 3.870 3.906 3.893 3.977 0.107 7 0 "[ . 1]" 1
136 1 16 VAL HB 1 17 LEU H . . 3.180 2.327 2.284 2.474 . 0 0 "[ . 1]" 1
137 1 16 VAL HA 1 17 LEU H . . 4.050 3.566 3.554 3.568 . 0 0 "[ . 1]" 1
138 1 2 ASN H 1 2 ASN HA . . 2.980 2.663 2.273 2.947 . 0 0 "[ . 1]" 1
139 1 1 MET HA 1 2 ASN H . . 2.890 2.519 2.199 2.848 . 0 0 "[ . 1]" 1
140 1 3 ILE MG 1 4 THR H . . 3.280 3.101 1.960 3.351 0.071 6 0 "[ . 1]" 1
141 1 3 ILE HB 1 4 THR H . . 3.040 2.284 1.941 3.125 0.085 4 0 "[ . 1]" 1
142 1 3 ILE HA 1 4 THR H . . 2.590 2.495 2.383 2.608 0.018 9 0 "[ . 1]" 1
143 1 15 SER QB 1 16 VAL H . . 3.330 2.600 2.398 2.673 . 0 0 "[ . 1]" 1
144 1 15 SER HA 1 16 VAL H . . 3.420 3.535 3.527 3.560 0.140 5 0 "[ . 1]" 1
145 1 21 VAL H 1 21 VAL MG2 . . 3.050 2.015 2.006 2.025 . 0 0 "[ . 1]" 1
146 1 20 LEU H 1 21 VAL H . . 3.130 2.821 2.785 2.860 . 0 0 "[ . 1]" 1
147 1 21 VAL H 1 21 VAL HB . . 3.040 2.724 2.721 2.728 . 0 0 "[ . 1]" 1
148 1 20 LEU HB2 1 21 VAL H . . 3.710 3.799 3.794 3.814 0.104 6 0 "[ . 1]" 1
149 1 20 LEU HA 1 21 VAL H . . 3.770 3.571 3.570 3.571 . 0 0 "[ . 1]" 1
150 1 22 VAL HA 1 23 SER H . . 3.830 3.567 3.565 3.568 . 0 0 "[ . 1]" 1
151 1 22 VAL QG 1 23 SER H . . 3.290 2.875 2.854 2.889 . 0 0 "[ . 1]" 1
152 1 22 VAL HB 1 23 SER H . . 3.330 2.377 2.336 2.407 . 0 0 "[ . 1]" 1
153 1 9 LYS HA 1 12 ILE H . . 3.390 3.524 3.498 3.549 0.159 6 0 "[ . 1]" 1
154 1 14 VAL HA 1 17 LEU MD2 . . 2.830 2.862 2.853 2.903 0.073 7 0 "[ . 1]" 1
155 1 9 LYS HA 1 12 ILE MD . . 2.980 2.824 2.720 2.958 . 0 0 "[ . 1]" 1
156 1 3 ILE MD 1 7 MET ME . . 2.490 2.406 1.940 2.544 0.054 9 0 "[ . 1]" 1
157 1 7 MET ME 1 10 THR MG . . 2.560 2.351 1.866 2.592 0.032 5 0 "[ . 1]" 1
158 1 34 PHE QD 1 37 MET ME . . 3.270 2.784 2.406 3.279 0.009 3 0 "[ . 1]" 1
159 1 34 PHE QB 1 37 MET ME . . 3.100 3.804 3.661 4.211 1.111 7 10 [******+**-] 1
160 1 37 MET HA 1 37 MET ME . . 3.950 3.852 3.574 3.951 0.001 2 0 "[ . 1]" 1
161 1 33 TYR QE 1 37 MET ME . . 2.870 2.825 2.482 2.895 0.025 6 0 "[ . 1]" 1
162 1 37 MET ME 1 38 LEU QD . . 3.360 4.048 3.680 4.701 1.341 9 6 "[* -*. * +*]" 1
163 1 26 ALA MB 1 29 VAL HB . . 3.620 3.493 3.478 3.560 . 0 0 "[ . 1]" 1
164 1 25 VAL MG1 1 26 ALA MB . . 2.730 2.987 2.963 3.002 0.272 5 0 "[ . 1]" 1
165 1 25 VAL MG1 1 26 ALA HA . . 3.560 2.872 2.866 2.878 . 0 0 "[ . 1]" 1
166 1 29 VAL QG 1 30 TYR QB . . 3.330 3.298 3.119 3.498 0.168 7 0 "[ . 1]" 1
167 1 26 ALA HA 1 29 VAL QG . . 3.050 2.295 2.198 2.507 . 0 0 "[ . 1]" 1
168 1 32 PHE QE 1 36 LEU MD2 . . 3.110 2.744 2.206 3.088 . 0 0 "[ . 1]" 1
169 1 36 LEU HA 1 36 LEU MD2 . . 2.900 2.423 2.178 2.868 . 0 0 "[ . 1]" 1
170 1 18 SER HA 1 21 VAL MG2 . . 2.780 2.830 2.822 2.834 0.054 3 0 "[ . 1]" 1
171 1 20 LEU HG 1 21 VAL MG2 . . 2.700 2.736 2.733 2.742 0.042 6 0 "[ . 1]" 1
172 1 36 LEU HA 1 39 LEU HB2 . . 3.370 2.664 2.453 2.808 . 0 0 "[ . 1]" 1
173 1 22 VAL QG 1 23 SER HA . . 2.990 3.054 3.049 3.060 0.070 1 0 "[ . 1]" 1
174 1 18 SER HA 1 21 VAL HB . . 3.700 3.049 2.919 3.089 . 0 0 "[ . 1]" 1
175 1 27 VAL MG1 1 31 LYS QE . . 3.170 3.298 3.289 3.335 0.165 7 0 "[ . 1]" 1
176 1 27 VAL MG1 1 31 LYS QB . . 3.300 2.761 2.648 2.878 . 0 0 "[ . 1]" 1
177 1 16 VAL MG1 1 17 LEU HA . . 3.620 3.355 3.272 3.458 . 0 0 "[ . 1]" 1
178 1 39 LEU HA 1 42 CYS QB . . 3.320 2.361 2.152 2.657 . 0 0 "[ . 1]" 1
179 1 19 VAL MG1 1 20 LEU HA . . 3.360 3.369 3.332 3.375 0.015 7 0 "[ . 1]" 1
180 1 31 LYS QE 1 32 PHE HA . . 2.690 2.800 2.794 2.826 0.136 7 0 "[ . 1]" 1
181 1 24 VAL HA 1 27 VAL MG2 . . 3.000 2.331 2.297 2.362 . 0 0 "[ . 1]" 1
182 1 34 PHE QE 1 38 LEU MD1 . . 3.410 3.090 2.755 3.432 0.022 3 0 "[ . 1]" 1
183 1 25 VAL HA 1 28 LEU MD1 . . 3.000 3.030 3.026 3.032 0.032 6 0 "[ . 1]" 1
184 1 28 LEU HA 1 28 LEU MD2 . . 2.800 2.803 2.734 2.814 0.014 2 0 "[ . 1]" 1
185 1 28 LEU MD2 1 32 PHE QR . . 3.700 3.314 2.843 3.647 . 0 0 "[ . 1]" 1
186 1 29 VAL QG 1 33 TYR QE . . 3.300 3.400 3.390 3.454 0.154 7 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 69
_Distance_constraint_stats_list.Viol_count 690
_Distance_constraint_stats_list.Viol_total 2657.773
_Distance_constraint_stats_list.Viol_max 0.707
_Distance_constraint_stats_list.Viol_rms 0.1789
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3852
_Distance_constraint_stats_list.Viol_average_violations_only 0.3852
_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 9 LYS 15.178 0.707 3 10 [**+*-*****]
1 10 THR 7.809 0.469 7 0 "[ . 1]"
1 11 ILE 14.660 0.516 7 10 [******+***]
1 12 ILE 11.030 0.592 7 6 "[ - *. +***]"
1 13 GLY 23.181 0.707 3 10 [**+*-*****]
1 14 VAL 19.233 0.705 7 8 "[**-*. +***]"
1 15 SER 31.227 0.672 6 10 [***-*+****]
1 16 VAL 26.474 0.705 9 10 [*-******+*]
1 17 LEU 23.470 0.701 5 10 [****+*****]
1 18 SER 19.169 0.705 7 8 "[**-*. +***]"
1 19 VAL 31.708 0.704 6 10 [***-*+****]
1 20 LEU 27.430 0.705 9 10 [*-******+*]
1 21 VAL 21.868 0.701 5 10 [****+*****]
1 22 VAL 23.632 0.704 10 10 [-********+]
1 23 SER 21.766 0.704 6 10 [***-*+****]
1 24 VAL 27.589 0.703 6 10 [*****+****]
1 25 VAL 22.793 0.674 5 10 [****+*-***]
1 26 ALA 27.254 0.704 10 10 [****-****+]
1 27 VAL 12.346 0.450 5 0 "[ . 1]"
1 28 LEU 19.943 0.689 6 10 [*****+****]
1 29 VAL 16.393 0.674 5 10 [****+*-***]
1 30 TYR 11.366 0.688 5 9 "[****+* ***]"
1 31 LYS 5.720 0.386 5 0 "[ . 1]"
1 32 PHE 4.340 0.204 7 0 "[ . 1]"
1 34 PHE 15.697 0.702 1 10 [+*-*******]
1 35 HIS 8.854 0.612 5 3 "[- + * 1]"
1 36 LEU 8.436 0.665 9 2 "[ . +-]"
1 38 LEU 15.697 0.702 1 10 [+*-*******]
1 39 LEU 8.854 0.612 5 3 "[- + * 1]"
1 40 ALA 8.436 0.665 9 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 9 LYS O 1 13 GLY H . . 1.700 2.084 1.977 2.111 0.411 9 0 "[ . 1]" 2
2 1 9 LYS C 1 13 GLY H . . 2.600 3.291 3.197 3.307 0.707 3 10 [**+*-*****] 2
3 1 9 LYS O 1 13 GLY N . . 2.600 3.043 2.946 3.069 0.469 7 0 "[ . 1]" 2
4 1 10 THR O 1 14 VAL H . . 1.700 1.873 1.809 1.934 0.234 7 0 "[ . 1]" 2
5 1 10 THR C 1 14 VAL H . . 2.600 3.010 2.982 3.069 0.469 7 0 "[ . 1]" 2
6 1 10 THR O 1 14 VAL N . . 2.600 2.798 2.743 2.842 0.242 6 0 "[ . 1]" 2
7 1 11 ILE O 1 15 SER H . . 1.700 2.212 2.210 2.216 0.516 7 10 [******+*-*] 2
8 1 11 ILE C 1 15 SER H . . 2.600 3.070 3.056 3.104 0.504 7 1 "[ . + 1]" 2
9 1 11 ILE O 1 15 SER N . . 2.600 3.084 3.081 3.089 0.489 7 0 "[ . 1]" 2
10 1 12 ILE O 1 16 VAL H . . 1.700 1.980 1.857 2.099 0.399 7 0 "[ . 1]" 2
11 1 12 ILE C 1 16 VAL H . . 2.600 3.123 3.038 3.192 0.592 7 6 "[ - *. +***]" 2
12 1 12 ILE O 1 16 VAL N . . 2.600 2.899 2.807 2.990 0.390 7 0 "[ . 1]" 2
13 1 13 GLY O 1 17 LEU H . . 1.700 1.843 1.790 1.959 0.259 5 0 "[ . 1]" 2
14 1 13 GLY C 1 17 LEU H . . 2.600 3.039 2.999 3.096 0.496 5 0 "[ . 1]" 2
15 1 13 GLY O 1 17 LEU N . . 2.600 2.818 2.760 2.919 0.319 5 0 "[ . 1]" 2
16 1 14 VAL O 1 18 SER H . . 1.700 1.977 1.860 2.129 0.429 7 0 "[ . 1]" 2
17 1 14 VAL C 1 18 SER H . . 2.600 3.140 3.026 3.305 0.705 7 8 "[**-*. +***]" 2
18 1 14 VAL O 1 18 SER N . . 2.600 2.925 2.805 3.088 0.488 7 0 "[ . 1]" 2
19 1 15 SER O 1 19 VAL H . . 1.700 2.179 1.985 2.203 0.503 7 6 "[ **-. + **]" 2
20 1 15 SER C 1 19 VAL H . . 2.600 3.238 3.125 3.272 0.672 6 10 [****-+****] 2
21 1 15 SER O 1 19 VAL N . . 2.600 3.139 2.950 3.164 0.564 7 9 [-***.*+***] 2
22 1 16 VAL O 1 20 LEU H . . 1.700 2.111 2.027 2.126 0.426 4 0 "[ . 1]" 2
23 1 16 VAL C 1 20 LEU H . . 2.600 3.293 3.210 3.305 0.705 9 10 [******-*+*] 2
24 1 16 VAL O 1 20 LEU N . . 2.600 3.041 2.939 3.073 0.473 6 0 "[ . 1]" 2
25 1 17 LEU O 1 21 VAL H . . 1.700 2.099 1.921 2.145 0.445 7 0 "[ . 1]" 2
26 1 17 LEU C 1 21 VAL H . . 2.600 3.270 3.142 3.301 0.701 5 10 [****+-****] 2
27 1 17 LEU O 1 21 VAL N . . 2.600 3.077 2.891 3.124 0.524 7 4 "[ * - +* 1]" 2
28 1 18 SER O 1 22 VAL H . . 1.700 1.828 1.789 1.851 0.151 2 0 "[ . 1]" 2
29 1 18 SER C 1 22 VAL H . . 2.600 3.049 2.988 3.077 0.477 2 0 "[ . 1]" 2
30 1 18 SER O 1 22 VAL N . . 2.600 2.797 2.749 2.817 0.217 2 0 "[ . 1]" 2
31 1 19 VAL O 1 23 SER H . . 1.700 2.143 2.085 2.199 0.499 10 0 "[ . 1]" 2
32 1 19 VAL C 1 23 SER H . . 2.600 3.177 3.116 3.304 0.704 6 10 [*-***+****] 2
33 1 19 VAL O 1 23 SER N . . 2.600 3.094 3.027 3.160 0.560 6 4 "[ -.+* *]" 2
34 1 20 LEU O 1 24 VAL H . . 1.700 1.973 1.920 2.075 0.375 6 0 "[ . 1]" 2
35 1 20 LEU C 1 24 VAL H . . 2.600 3.202 3.147 3.303 0.703 6 10 [*-***+****] 2
36 1 20 LEU O 1 24 VAL N . . 2.600 2.923 2.874 3.013 0.413 6 0 "[ . 1]" 2
37 1 21 VAL O 1 25 VAL H . . 1.700 1.829 1.814 1.843 0.143 7 0 "[ . 1]" 2
38 1 21 VAL C 1 25 VAL H . . 2.600 2.971 2.945 2.989 0.389 8 0 "[ . 1]" 2
39 1 21 VAL O 1 25 VAL N . . 2.600 2.740 2.734 2.746 0.146 8 0 "[ . 1]" 2
40 1 22 VAL O 1 26 ALA H . . 1.700 2.106 2.103 2.112 0.412 6 0 "[ . 1]" 2
41 1 22 VAL C 1 26 ALA H . . 2.600 3.303 3.302 3.304 0.704 10 10 [-********+] 2
42 1 22 VAL O 1 26 ALA N . . 2.600 3.080 3.078 3.087 0.487 6 0 "[ . 1]" 2
43 1 23 SER O 1 27 VAL H . . 1.700 1.813 1.801 1.869 0.169 5 0 "[ . 1]" 2
44 1 23 SER C 1 27 VAL H . . 2.600 3.004 2.988 3.050 0.450 5 0 "[ . 1]" 2
45 1 23 SER O 1 27 VAL N . . 2.600 2.745 2.734 2.781 0.181 5 0 "[ . 1]" 2
46 1 24 VAL O 1 28 LEU H . . 1.700 2.104 2.078 2.129 0.429 6 0 "[ . 1]" 2
47 1 24 VAL C 1 28 LEU H . . 2.600 3.277 3.259 3.289 0.689 6 10 [*****+-***] 2
48 1 24 VAL O 1 28 LEU N . . 2.600 3.080 3.051 3.106 0.506 6 1 "[ .+ 1]" 2
49 1 25 VAL O 1 29 VAL H . . 1.700 2.188 2.174 2.198 0.498 9 0 "[ . 1]" 2
50 1 25 VAL C 1 29 VAL H . . 2.600 3.266 3.256 3.274 0.674 5 10 [****+*-***] 2
51 1 25 VAL O 1 29 VAL N . . 2.600 3.085 3.073 3.092 0.492 9 0 "[ . 1]" 2
52 1 26 ALA O 1 30 TYR H . . 1.700 1.965 1.793 2.140 0.440 5 0 "[ . 1]" 2
53 1 26 ALA C 1 30 TYR H . . 2.600 3.149 2.973 3.288 0.688 5 9 "[****+* *-*]" 2
54 1 26 ALA O 1 30 TYR N . . 2.600 2.922 2.739 3.102 0.502 5 1 "[ + 1]" 2
55 1 27 VAL O 1 31 LYS H . . 1.700 1.795 1.783 1.798 0.098 9 0 "[ . 1]" 2
56 1 27 VAL C 1 31 LYS H . . 2.600 2.967 2.925 2.986 0.386 5 0 "[ . 1]" 2
57 1 27 VAL O 1 31 LYS N . . 2.600 2.711 2.696 2.716 0.116 7 0 "[ . 1]" 2
58 1 28 LEU O 1 32 PHE H . . 1.700 1.888 1.883 1.904 0.204 7 0 "[ . 1]" 2
59 1 28 LEU C 1 32 PHE H . . 2.600 2.742 2.709 2.786 0.186 7 0 "[ . 1]" 2
60 1 28 LEU O 1 32 PHE N . . 2.600 2.705 2.697 2.713 0.113 7 0 "[ . 1]" 2
61 1 35 HIS O 1 39 LEU H . . 1.700 1.932 1.816 2.094 0.394 5 0 "[ . 1]" 2
62 1 35 HIS C 1 39 LEU H . . 2.600 3.051 2.943 3.212 0.612 5 3 "[- + * 1]" 2
63 1 35 HIS O 1 39 LEU N . . 2.600 2.802 2.745 2.937 0.337 5 0 "[ . 1]" 2
64 1 36 LEU O 1 40 ALA H . . 1.700 1.886 1.828 2.049 0.349 9 0 "[ . 1]" 2
65 1 36 LEU C 1 40 ALA H . . 2.600 3.052 2.992 3.265 0.665 9 2 "[ . +-]" 2
66 1 36 LEU O 1 40 ALA N . . 2.600 2.806 2.745 3.019 0.419 9 0 "[ . 1]" 2
67 1 34 PHE O 1 38 LEU H . . 1.700 2.109 2.062 2.145 0.445 7 0 "[ . 1]" 2
68 1 34 PHE C 1 38 LEU H . . 2.600 3.289 3.237 3.302 0.702 1 10 [+*-*******] 2
69 1 34 PHE O 1 38 LEU N . . 2.600 3.072 3.022 3.092 0.492 1 0 "[ . 1]" 2
stop_
save_
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