NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
411984 |
2b38   |
6872 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2b38
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 193
_Distance_constraint_stats_list.Viol_count 711
_Distance_constraint_stats_list.Viol_total 1041.740
_Distance_constraint_stats_list.Viol_max 0.398
_Distance_constraint_stats_list.Viol_rms 0.0381
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0135
_Distance_constraint_stats_list.Viol_average_violations_only 0.0733
_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 3 GLU 4.350 0.288 17 0 "[ . 1 . 2]"
1 4 THR 6.382 0.288 17 0 "[ . 1 . 2]"
1 5 CYS 8.254 0.185 9 0 "[ . 1 . 2]"
1 6 LEU 4.029 0.134 10 0 "[ . 1 . 2]"
1 7 LEU 3.098 0.398 12 0 "[ . 1 . 2]"
1 8 GLY 3.668 0.185 9 0 "[ . 1 . 2]"
1 9 THR 6.299 0.398 12 0 "[ . 1 . 2]"
1 10 CYS 3.723 0.289 7 0 "[ . 1 . 2]"
1 11 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 THR 5.062 0.253 5 0 "[ . 1 . 2]"
1 13 THR 4.305 0.253 5 0 "[ . 1 . 2]"
1 14 GLY 2.599 0.191 20 0 "[ . 1 . 2]"
1 15 CYS 3.741 0.191 20 0 "[ . 1 . 2]"
1 16 THR 3.351 0.198 17 0 "[ . 1 . 2]"
1 17 CYS 1.021 0.114 14 0 "[ . 1 . 2]"
1 18 ASN 6.631 0.209 11 0 "[ . 1 . 2]"
1 19 LYS 2.671 0.195 15 0 "[ . 1 . 2]"
1 20 TYR 4.704 0.195 15 0 "[ . 1 . 2]"
1 21 ARG 7.039 0.209 11 0 "[ . 1 . 2]"
1 22 VAL 5.505 0.162 8 0 "[ . 1 . 2]"
1 23 CYS 7.339 0.289 7 0 "[ . 1 . 2]"
1 24 THR 1.962 0.198 4 0 "[ . 1 . 2]"
1 25 LYS 0.303 0.110 18 0 "[ . 1 . 2]"
1 26 ASP 0.460 0.190 17 0 "[ . 1 . 2]"
1 27 GLY 0.580 0.190 17 0 "[ . 1 . 2]"
1 28 SER 0.814 0.251 9 0 "[ . 1 . 2]"
1 29 VAL 2.572 0.243 12 0 "[ . 1 . 2]"
1 30 LEU 3.489 0.251 9 0 "[ . 1 . 2]"
1 31 ASN 0.224 0.114 7 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 GLU HA 1 4 THR H 2.100 . 2.400 2.434 2.232 2.688 0.288 17 0 "[ . 1 . 2]" 1
2 1 3 GLU HB2 1 4 THR H 2.795 . 3.790 3.343 1.787 3.897 0.107 13 0 "[ . 1 . 2]" 1
3 1 3 GLU HB3 1 4 THR H 2.795 . 3.790 3.545 2.637 3.887 0.097 4 0 "[ . 1 . 2]" 1
4 1 3 GLU QB 1 4 THR H 2.715 . 3.630 2.919 1.781 3.435 0.019 15 0 "[ . 1 . 2]" 1
5 1 3 GLU HG2 1 4 THR H 2.705 . 3.610 3.177 1.759 3.812 0.202 15 0 "[ . 1 . 2]" 1
6 1 3 GLU HG2 1 23 CYS HB2 3.705 . 5.610 3.878 2.121 4.976 . 0 0 "[ . 1 . 2]" 1
7 1 3 GLU HG2 1 23 CYS HB3 3.705 . 5.610 4.789 3.038 5.748 0.138 9 0 "[ . 1 . 2]" 1
8 1 3 GLU HG3 1 4 THR H 2.705 . 3.610 2.629 2.108 3.834 0.224 11 0 "[ . 1 . 2]" 1
9 1 3 GLU HG3 1 23 CYS HB2 3.705 . 5.610 3.993 2.619 4.794 . 0 0 "[ . 1 . 2]" 1
10 1 3 GLU HG3 1 23 CYS HB3 3.705 . 5.610 4.990 3.639 5.743 0.133 4 0 "[ . 1 . 2]" 1
11 1 3 GLU QG 1 4 THR H 2.565 . 3.330 2.299 1.746 3.113 0.054 13 0 "[ . 1 . 2]" 1
12 1 3 GLU QG 1 23 CYS QB 3.065 . 4.330 3.224 1.997 3.925 . 0 0 "[ . 1 . 2]" 1
13 1 4 THR HA 1 5 CYS H 2.130 . 2.460 2.308 2.214 2.452 . 0 0 "[ . 1 . 2]" 1
14 1 4 THR HA 1 6 LEU H 3.060 . 4.320 4.373 4.300 4.421 0.101 19 0 "[ . 1 . 2]" 1
15 1 4 THR HA 1 22 VAL HA 2.115 . 2.430 2.164 2.006 2.483 0.053 15 0 "[ . 1 . 2]" 1
16 1 4 THR HB 1 5 CYS H 2.210 . 2.620 2.694 2.456 2.791 0.171 1 0 "[ . 1 . 2]" 1
17 1 4 THR HB 1 6 LEU H 2.720 . 3.640 3.350 3.149 3.708 0.068 9 0 "[ . 1 . 2]" 1
18 1 4 THR HB 1 6 LEU QB 4.090 . 6.380 4.066 3.454 4.966 . 0 0 "[ . 1 . 2]" 1
19 1 4 THR HB 1 22 VAL HA 3.155 . 4.510 3.615 3.096 4.240 . 0 0 "[ . 1 . 2]" 1
20 1 4 THR MG 1 5 CYS H 3.265 . 4.730 3.619 3.446 3.728 . 0 0 "[ . 1 . 2]" 1
21 1 4 THR MG 1 6 LEU H 3.775 . 5.750 4.698 4.616 4.806 . 0 0 "[ . 1 . 2]" 1
22 1 5 CYS H 1 6 LEU H 2.640 . 3.480 3.398 3.298 3.468 . 0 0 "[ . 1 . 2]" 1
23 1 5 CYS H 1 21 ARG QB 4.090 . 6.380 3.931 3.312 4.281 . 0 0 "[ . 1 . 2]" 1
24 1 5 CYS H 1 21 ARG HG2 3.650 . 5.500 3.342 2.309 5.283 . 0 0 "[ . 1 . 2]" 1
25 1 5 CYS H 1 21 ARG HG3 3.650 . 5.500 3.504 2.238 4.102 . 0 0 "[ . 1 . 2]" 1
26 1 5 CYS H 1 21 ARG QG 3.405 . 5.010 2.677 2.226 3.715 . 0 0 "[ . 1 . 2]" 1
27 1 5 CYS H 1 22 VAL HA 2.395 . 2.990 3.016 2.759 3.147 0.157 17 0 "[ . 1 . 2]" 1
28 1 5 CYS HA 1 6 LEU H 2.160 . 2.520 2.556 2.485 2.613 0.093 4 0 "[ . 1 . 2]" 1
29 1 5 CYS HA 1 7 LEU H 2.815 . 3.830 3.417 3.279 3.570 . 0 0 "[ . 1 . 2]" 1
30 1 5 CYS HA 1 8 GLY H 2.935 . 4.070 3.549 3.176 4.009 . 0 0 "[ . 1 . 2]" 1
31 1 5 CYS HA 1 9 THR H 3.030 . 4.260 3.787 3.425 4.188 . 0 0 "[ . 1 . 2]" 1
32 1 5 CYS HB2 1 8 GLY H 2.690 . 3.580 3.690 3.637 3.765 0.185 9 0 "[ . 1 . 2]" 1
33 1 5 CYS HB2 1 8 GLY HA3 4.000 . 6.200 5.131 4.977 5.311 . 0 0 "[ . 1 . 2]" 1
34 1 5 CYS HB2 1 8 GLY HA2 4.000 . 6.200 3.860 3.696 4.066 . 0 0 "[ . 1 . 2]" 1
35 1 5 CYS HB2 1 9 THR H 0.000 . 5.000 4.477 4.352 4.637 . 0 0 "[ . 1 . 2]" 1
36 1 5 CYS HB2 1 9 THR HA 2.625 . 3.450 3.561 3.522 3.606 0.156 12 0 "[ . 1 . 2]" 1
37 1 5 CYS HB3 1 8 GLY H 2.690 . 3.580 3.366 3.118 3.702 0.122 8 0 "[ . 1 . 2]" 1
38 1 5 CYS HB3 1 8 GLY HA3 4.000 . 6.200 4.554 4.344 4.756 . 0 0 "[ . 1 . 2]" 1
39 1 5 CYS HB3 1 8 GLY HA2 4.000 . 6.200 3.859 3.655 4.034 . 0 0 "[ . 1 . 2]" 1
40 1 5 CYS HB3 1 9 THR H 2.705 . 3.610 3.119 2.962 3.268 . 0 0 "[ . 1 . 2]" 1
41 1 5 CYS HB3 1 9 THR HA 2.625 . 3.450 1.995 1.873 2.126 . 0 0 "[ . 1 . 2]" 1
42 1 5 CYS QB 1 8 GLY H 2.525 . 3.250 3.113 2.953 3.274 0.024 6 0 "[ . 1 . 2]" 1
43 1 5 CYS QB 1 8 GLY QA 3.260 . 4.720 3.300 3.190 3.436 . 0 0 "[ . 1 . 2]" 1
44 1 5 CYS QB 1 9 THR H 2.525 . 3.250 3.062 2.919 3.201 . 0 0 "[ . 1 . 2]" 1
45 1 5 CYS QB 1 9 THR HA 2.490 . 3.180 1.985 1.867 2.111 . 0 0 "[ . 1 . 2]" 1
46 1 5 CYS QB 1 21 ARG HA 3.405 . 5.010 3.504 3.247 3.890 . 0 0 "[ . 1 . 2]" 1
47 1 6 LEU H 1 7 LEU H 2.380 . 2.960 2.695 2.529 2.776 . 0 0 "[ . 1 . 2]" 1
48 1 6 LEU H 1 8 GLY H 3.230 . 4.660 3.879 3.713 4.125 . 0 0 "[ . 1 . 2]" 1
49 1 6 LEU H 1 9 THR H 3.605 . 5.410 5.317 5.049 5.544 0.134 10 0 "[ . 1 . 2]" 1
50 1 6 LEU HA 1 7 LEU H 2.640 . 3.480 3.508 3.486 3.526 0.046 2 0 "[ . 1 . 2]" 1
51 1 6 LEU HA 1 8 GLY H 2.815 . 3.830 3.748 3.474 3.912 0.082 15 0 "[ . 1 . 2]" 1
52 1 6 LEU HA 1 21 ARG QB 3.485 . 5.170 4.831 4.029 5.269 0.099 10 0 "[ . 1 . 2]" 1
53 1 6 LEU HA 1 21 ARG QG 2.815 . 3.830 3.600 2.875 3.905 0.075 9 0 "[ . 1 . 2]" 1
54 1 6 LEU HA 1 21 ARG QD 3.250 . 4.700 3.410 2.018 4.734 0.034 4 0 "[ . 1 . 2]" 1
55 1 7 LEU H 1 8 GLY H 2.285 . 2.770 2.514 2.358 2.781 0.011 6 0 "[ . 1 . 2]" 1
56 1 7 LEU H 1 9 THR H 2.780 . 3.760 3.776 3.521 3.901 0.141 1 0 "[ . 1 . 2]" 1
57 1 7 LEU HB2 1 9 THR H 3.060 . 4.320 3.846 3.088 4.435 0.115 7 0 "[ . 1 . 2]" 1
58 1 7 LEU HB3 1 9 THR H 3.060 . 4.320 3.528 2.705 4.718 0.398 12 0 "[ . 1 . 2]" 1
59 1 7 LEU QB 1 8 GLY H 3.765 . 5.730 3.339 2.876 3.738 . 0 0 "[ . 1 . 2]" 1
60 1 7 LEU QB 1 9 THR H 2.900 . 4.000 3.038 2.680 4.008 0.008 12 0 "[ . 1 . 2]" 1
61 1 7 LEU HG 1 8 GLY H 3.650 . 5.500 4.825 4.353 5.553 0.053 3 0 "[ . 1 . 2]" 1
62 1 8 GLY H 1 9 THR H 2.380 . 2.960 2.638 2.261 3.076 0.116 5 0 "[ . 1 . 2]" 1
63 1 8 GLY HA3 1 9 THR H 2.660 . 3.520 2.871 2.750 2.959 . 0 0 "[ . 1 . 2]" 1
64 1 8 GLY HA2 1 9 THR H 2.660 . 3.520 3.503 3.451 3.537 0.017 18 0 "[ . 1 . 2]" 1
65 1 9 THR H 1 10 CYS H 3.030 . 4.260 4.301 4.239 4.336 0.076 1 0 "[ . 1 . 2]" 1
66 1 9 THR HB 1 11 TYR QE 4.715 . 7.630 5.510 3.214 6.838 . 0 0 "[ . 1 . 2]" 1
67 1 9 THR MG 1 10 CYS H 2.860 . 3.920 2.050 1.798 2.366 0.002 3 0 "[ . 1 . 2]" 1
68 1 9 THR MG 1 11 TYR QD 4.970 . 8.140 5.230 3.858 6.012 . 0 0 "[ . 1 . 2]" 1
69 1 9 THR MG 1 11 TYR QE 4.500 . 7.200 5.881 4.095 6.647 . 0 0 "[ . 1 . 2]" 1
70 1 10 CYS HA 1 11 TYR QD 4.720 . 7.640 3.070 2.847 3.524 . 0 0 "[ . 1 . 2]" 1
71 1 10 CYS HA 1 12 THR H 2.780 . 3.760 3.751 3.524 3.922 0.162 8 0 "[ . 1 . 2]" 1
72 1 10 CYS HB2 1 12 THR H 2.765 . 3.730 3.656 3.025 3.828 0.098 5 0 "[ . 1 . 2]" 1
73 1 10 CYS HB2 1 23 CYS HA 3.650 . 5.500 5.146 4.061 5.550 0.050 17 0 "[ . 1 . 2]" 1
74 1 10 CYS HB3 1 12 THR H 2.765 . 3.730 2.737 2.228 3.199 . 0 0 "[ . 1 . 2]" 1
75 1 10 CYS HB3 1 23 CYS HA 3.650 . 5.500 5.295 4.840 5.789 0.289 7 0 "[ . 1 . 2]" 1
76 1 10 CYS QB 1 12 THR H 2.540 . 3.280 2.648 2.213 3.025 . 0 0 "[ . 1 . 2]" 1
77 1 10 CYS QB 1 23 CYS HA 3.370 . 4.940 4.582 3.964 4.928 . 0 0 "[ . 1 . 2]" 1
78 1 11 TYR H 1 12 THR H 2.380 . 2.960 2.332 2.139 2.931 . 0 0 "[ . 1 . 2]" 1
79 1 11 TYR QB 1 12 THR H 3.035 . 4.270 2.981 2.684 3.797 . 0 0 "[ . 1 . 2]" 1
80 1 11 TYR QD 1 12 THR H 4.720 . 7.640 4.174 3.604 4.584 . 0 0 "[ . 1 . 2]" 1
81 1 11 TYR QD 1 12 THR HB 4.720 . 7.640 6.679 5.913 7.121 . 0 0 "[ . 1 . 2]" 1
82 1 12 THR H 1 15 CYS HB2 3.200 . 4.600 4.194 3.287 4.662 0.062 8 0 "[ . 1 . 2]" 1
83 1 12 THR HA 1 13 THR H 2.100 . 2.400 2.188 2.148 2.232 . 0 0 "[ . 1 . 2]" 1
84 1 12 THR HB 1 13 THR H 2.625 . 3.450 3.625 3.558 3.703 0.253 5 0 "[ . 1 . 2]" 1
85 1 12 THR MG 1 13 THR H 2.860 . 3.920 2.202 1.855 2.505 . 0 0 "[ . 1 . 2]" 1
86 1 12 THR MG 1 15 CYS H 3.870 . 5.940 4.332 4.037 4.708 . 0 0 "[ . 1 . 2]" 1
87 1 13 THR H 1 14 GLY H 3.245 . 4.690 4.557 4.512 4.592 . 0 0 "[ . 1 . 2]" 1
88 1 13 THR H 1 15 CYS H 3.215 . 4.630 4.579 4.369 4.728 0.098 11 0 "[ . 1 . 2]" 1
89 1 13 THR HA 1 14 GLY H 2.100 . 2.400 2.195 2.145 2.252 . 0 0 "[ . 1 . 2]" 1
90 1 13 THR HA 1 15 CYS H 2.550 . 3.300 3.299 3.172 3.387 0.087 9 0 "[ . 1 . 2]" 1
91 1 13 THR HB 1 14 GLY H 2.535 . 3.270 3.058 2.815 3.265 . 0 0 "[ . 1 . 2]" 1
92 1 13 THR MG 1 14 GLY H 2.955 . 4.110 3.665 3.476 3.814 . 0 0 "[ . 1 . 2]" 1
93 1 14 GLY H 1 15 CYS H 2.365 . 2.930 2.540 2.348 2.698 . 0 0 "[ . 1 . 2]" 1
94 1 14 GLY HA3 1 15 CYS H 2.505 . 3.210 3.136 2.942 3.330 0.120 10 0 "[ . 1 . 2]" 1
95 1 14 GLY HA2 1 15 CYS H 2.505 . 3.210 3.323 3.149 3.401 0.191 20 0 "[ . 1 . 2]" 1
96 1 14 GLY QA 1 15 CYS H 2.410 . 3.020 2.863 2.775 2.909 . 0 0 "[ . 1 . 2]" 1
97 1 15 CYS H 1 16 THR H 0.000 . 5.000 4.529 4.434 4.588 . 0 0 "[ . 1 . 2]" 1
98 1 15 CYS H 1 16 THR MG 4.165 . 6.530 4.666 4.251 5.010 . 0 0 "[ . 1 . 2]" 1
99 1 15 CYS HA 1 16 THR H 2.240 . 2.680 2.208 2.151 2.301 . 0 0 "[ . 1 . 2]" 1
100 1 15 CYS HA 1 25 LYS HA 2.395 . 2.990 2.645 2.138 3.019 0.029 16 0 "[ . 1 . 2]" 1
101 1 15 CYS HA 1 25 LYS QB 3.235 . 4.670 3.860 2.680 4.736 0.066 10 0 "[ . 1 . 2]" 1
102 1 15 CYS HB2 1 16 THR H 2.985 . 4.170 4.017 3.807 4.145 . 0 0 "[ . 1 . 2]" 1
103 1 15 CYS HB2 1 24 THR H 3.650 . 5.500 5.157 4.868 5.524 0.024 18 0 "[ . 1 . 2]" 1
104 1 15 CYS HB3 1 16 THR H 2.985 . 4.170 3.045 2.841 3.228 . 0 0 "[ . 1 . 2]" 1
105 1 15 CYS HB3 1 24 THR H 3.650 . 5.500 3.631 3.256 4.246 . 0 0 "[ . 1 . 2]" 1
106 1 15 CYS QB 1 16 THR H 2.750 . 3.700 2.957 2.775 3.122 . 0 0 "[ . 1 . 2]" 1
107 1 15 CYS QB 1 24 THR H 3.505 . 5.210 3.561 3.210 4.115 . 0 0 "[ . 1 . 2]" 1
108 1 16 THR H 1 16 THR MG 3.140 . 4.480 2.978 2.796 3.292 . 0 0 "[ . 1 . 2]" 1
109 1 16 THR H 1 17 CYS H 3.325 . 4.850 4.488 4.389 4.521 . 0 0 "[ . 1 . 2]" 1
110 1 16 THR H 1 23 CYS HA 2.650 . 3.500 3.646 3.573 3.698 0.198 17 0 "[ . 1 . 2]" 1
111 1 16 THR H 1 24 THR H 2.350 . 2.900 2.412 2.258 2.570 . 0 0 "[ . 1 . 2]" 1
112 1 16 THR H 1 24 THR MG 4.135 . 6.470 4.868 3.046 5.077 . 0 0 "[ . 1 . 2]" 1
113 1 16 THR H 1 25 LYS HA 2.795 . 3.790 3.583 3.334 3.900 0.110 18 0 "[ . 1 . 2]" 1
114 1 16 THR H 1 25 LYS QB 4.090 . 6.380 5.054 4.146 5.706 . 0 0 "[ . 1 . 2]" 1
115 1 16 THR HA 1 24 THR H 0.000 . 5.000 4.422 4.300 4.611 . 0 0 "[ . 1 . 2]" 1
116 1 16 THR HB 1 17 CYS H 2.270 . 2.740 2.724 2.547 2.830 0.090 18 0 "[ . 1 . 2]" 1
117 1 16 THR HB 1 24 THR H 3.650 . 5.500 4.602 4.242 4.835 . 0 0 "[ . 1 . 2]" 1
118 1 16 THR MG 1 17 CYS H 3.110 . 4.420 3.678 3.588 3.766 . 0 0 "[ . 1 . 2]" 1
119 1 16 THR MG 1 24 THR H 4.165 . 6.530 4.690 4.490 5.033 . 0 0 "[ . 1 . 2]" 1
120 1 17 CYS HA 1 18 ASN H 2.100 . 2.400 2.079 2.034 2.136 . 0 0 "[ . 1 . 2]" 1
121 1 17 CYS HA 1 23 CYS HA 2.225 . 2.650 2.653 2.403 2.764 0.114 14 0 "[ . 1 . 2]" 1
122 1 17 CYS HB2 1 18 ASN H 0.000 . 5.000 4.383 4.320 4.430 . 0 0 "[ . 1 . 2]" 1
123 1 17 CYS HB3 1 18 ASN H 0.000 . 5.000 3.530 3.331 3.629 . 0 0 "[ . 1 . 2]" 1
124 1 18 ASN H 1 19 LYS H 3.400 . 5.000 4.535 4.498 4.573 . 0 0 "[ . 1 . 2]" 1
125 1 18 ASN H 1 20 TYR H 3.400 . 5.000 4.831 4.638 5.032 0.032 4 0 "[ . 1 . 2]" 1
126 1 18 ASN H 1 21 ARG H 3.400 . 5.000 4.477 4.282 4.587 . 0 0 "[ . 1 . 2]" 1
127 1 18 ASN H 1 21 ARG HA 2.905 . 4.010 4.169 4.133 4.219 0.209 11 0 "[ . 1 . 2]" 1
128 1 18 ASN H 1 22 VAL H 2.440 . 3.080 2.819 2.691 2.920 . 0 0 "[ . 1 . 2]" 1
129 1 18 ASN H 1 22 VAL QG 4.710 . 7.620 4.166 3.989 4.308 . 0 0 "[ . 1 . 2]" 1
130 1 18 ASN H 1 23 CYS HA 2.580 . 3.360 3.309 3.030 3.476 0.116 15 0 "[ . 1 . 2]" 1
131 1 18 ASN H 1 24 THR H 0.000 . 4.000 3.973 3.837 4.066 0.066 1 0 "[ . 1 . 2]" 1
132 1 18 ASN H 1 24 THR MG 3.670 . 5.540 4.228 3.405 5.383 . 0 0 "[ . 1 . 2]" 1
133 1 18 ASN HA 1 19 LYS H 2.210 . 2.620 2.275 2.226 2.321 . 0 0 "[ . 1 . 2]" 1
134 1 18 ASN HB2 1 19 LYS H 0.000 . 5.000 3.395 2.604 3.838 . 0 0 "[ . 1 . 2]" 1
135 1 18 ASN HB3 1 19 LYS H 0.000 . 5.000 4.102 3.821 4.217 . 0 0 "[ . 1 . 2]" 1
136 1 18 ASN HD21 1 20 TYR HB2 4.515 . 7.230 4.108 3.203 5.206 . 0 0 "[ . 1 . 2]" 1
137 1 18 ASN HD21 1 20 TYR HB3 4.515 . 7.230 3.089 2.432 4.062 . 0 0 "[ . 1 . 2]" 1
138 1 18 ASN HD21 1 22 VAL HB 3.075 . 4.350 2.041 1.783 3.402 0.017 5 0 "[ . 1 . 2]" 1
139 1 18 ASN HD21 1 24 THR MG 3.205 . 4.610 3.499 2.523 4.616 0.006 15 0 "[ . 1 . 2]" 1
140 1 18 ASN HD22 1 20 TYR HB2 4.515 . 7.230 2.967 2.504 3.665 . 0 0 "[ . 1 . 2]" 1
141 1 18 ASN HD22 1 20 TYR HB3 4.515 . 7.230 2.425 2.155 2.805 . 0 0 "[ . 1 . 2]" 1
142 1 18 ASN HD22 1 22 VAL HB 3.075 . 4.350 2.743 1.785 3.685 0.015 11 0 "[ . 1 . 2]" 1
143 1 18 ASN HD22 1 24 THR MG 3.205 . 4.610 4.370 3.628 4.709 0.099 10 0 "[ . 1 . 2]" 1
144 1 18 ASN QD 1 19 LYS QD 4.520 . 7.240 4.187 2.386 5.617 . 0 0 "[ . 1 . 2]" 1
145 1 18 ASN QD 1 20 TYR QB 3.770 . 5.740 2.170 1.998 2.456 . 0 0 "[ . 1 . 2]" 1
146 1 18 ASN QD 1 21 ARG HA 3.430 . 5.060 5.140 5.080 5.195 0.135 16 0 "[ . 1 . 2]" 1
147 1 18 ASN QD 1 22 VAL HB 2.770 . 3.740 1.803 1.685 2.152 0.115 20 0 "[ . 1 . 2]" 1
148 1 18 ASN QD 1 22 VAL QG 4.570 . 7.340 2.583 2.402 3.005 . 0 0 "[ . 1 . 2]" 1
149 1 18 ASN QD 1 24 THR MG 3.030 . 4.260 3.342 2.481 3.866 . 0 0 "[ . 1 . 2]" 1
150 1 19 LYS H 1 20 TYR H 2.395 . 2.990 3.091 3.022 3.185 0.195 15 0 "[ . 1 . 2]" 1
151 1 19 LYS HA 1 21 ARG H 2.610 . 3.420 3.324 3.254 3.430 0.010 4 0 "[ . 1 . 2]" 1
152 1 19 LYS QB 1 20 TYR QD 5.160 . 8.520 5.373 4.981 5.805 . 0 0 "[ . 1 . 2]" 1
153 1 19 LYS QB 1 20 TYR QE 5.155 . 8.510 7.295 6.896 7.698 . 0 0 "[ . 1 . 2]" 1
154 1 19 LYS QG 1 20 TYR H 4.090 . 6.380 2.740 2.027 4.290 . 0 0 "[ . 1 . 2]" 1
155 1 19 LYS QG 1 20 TYR QD 5.160 . 8.520 4.723 3.435 5.753 . 0 0 "[ . 1 . 2]" 1
156 1 19 LYS QG 1 20 TYR QE 5.155 . 8.510 6.628 5.412 7.594 . 0 0 "[ . 1 . 2]" 1
157 1 19 LYS HD2 1 20 TYR H 3.170 . 4.540 3.557 1.996 4.541 0.001 1 0 "[ . 1 . 2]" 1
158 1 19 LYS HD2 1 20 TYR QD 4.720 . 7.640 5.063 3.674 5.690 . 0 0 "[ . 1 . 2]" 1
159 1 19 LYS HD2 1 20 TYR QE 4.625 . 7.450 6.991 5.796 7.532 0.082 12 0 "[ . 1 . 2]" 1
160 1 19 LYS HD3 1 20 TYR H 3.170 . 4.540 3.651 1.901 4.613 0.073 4 0 "[ . 1 . 2]" 1
161 1 19 LYS HD3 1 20 TYR QD 4.720 . 7.640 4.801 3.690 5.648 . 0 0 "[ . 1 . 2]" 1
162 1 19 LYS HD3 1 20 TYR QE 4.625 . 7.450 6.793 5.856 7.496 0.046 4 0 "[ . 1 . 2]" 1
163 1 19 LYS QD 1 20 TYR H 2.960 . 4.120 2.968 1.894 3.992 . 0 0 "[ . 1 . 2]" 1
164 1 19 LYS QD 1 20 TYR QD 4.650 . 7.500 4.309 3.556 5.008 . 0 0 "[ . 1 . 2]" 1
165 1 19 LYS QD 1 20 TYR QE 4.505 . 7.210 6.097 5.465 6.654 . 0 0 "[ . 1 . 2]" 1
166 1 20 TYR H 1 21 ARG H 3.650 . 5.500 2.739 2.577 2.859 . 0 0 "[ . 1 . 2]" 1
167 1 20 TYR HA 1 21 ARG H 2.520 . 3.240 3.001 2.934 3.108 . 0 0 "[ . 1 . 2]" 1
168 1 20 TYR HA 1 22 VAL H 3.170 . 4.540 4.641 4.554 4.702 0.162 8 0 "[ . 1 . 2]" 1
169 1 20 TYR HB2 1 21 ARG H 0.000 . 5.000 4.372 4.179 4.456 . 0 0 "[ . 1 . 2]" 1
170 1 20 TYR HB3 1 21 ARG H 0.000 . 5.000 3.896 3.747 4.001 . 0 0 "[ . 1 . 2]" 1
171 1 20 TYR QB 1 22 VAL H 3.280 . 4.760 3.469 3.179 3.668 . 0 0 "[ . 1 . 2]" 1
172 1 20 TYR QD 1 22 VAL QG 5.780 . 9.760 2.108 1.843 2.296 . 0 0 "[ . 1 . 2]" 1
173 1 21 ARG H 1 22 VAL H 2.210 . 2.620 2.624 2.506 2.708 0.088 7 0 "[ . 1 . 2]" 1
174 1 21 ARG HA 1 22 VAL H 2.225 . 2.650 2.707 2.634 2.779 0.129 12 0 "[ . 1 . 2]" 1
175 1 21 ARG QD 1 22 VAL H 4.090 . 6.380 5.536 4.300 6.057 . 0 0 "[ . 1 . 2]" 1
176 1 22 VAL QG 1 24 THR H 4.945 . 8.090 4.435 4.091 4.641 . 0 0 "[ . 1 . 2]" 1
177 1 23 CYS HA 1 24 THR H 2.100 . 2.400 2.078 2.002 2.121 . 0 0 "[ . 1 . 2]" 1
178 1 23 CYS HB2 1 24 THR H 2.970 . 4.140 4.189 4.035 4.338 0.198 4 0 "[ . 1 . 2]" 1
179 1 23 CYS HB3 1 24 THR H 2.970 . 4.140 3.308 3.075 3.578 . 0 0 "[ . 1 . 2]" 1
180 1 23 CYS QB 1 24 THR H 2.890 . 3.980 3.188 3.002 3.399 . 0 0 "[ . 1 . 2]" 1
181 1 24 THR HA 1 25 LYS H 2.455 . 3.110 2.255 2.141 2.869 . 0 0 "[ . 1 . 2]" 1
182 1 26 ASP HB2 1 27 GLY H 3.045 . 4.290 3.305 1.746 4.480 0.190 17 0 "[ . 1 . 2]" 1
183 1 26 ASP HB3 1 27 GLY H 3.045 . 4.290 3.616 1.876 4.380 0.090 4 0 "[ . 1 . 2]" 1
184 1 26 ASP QB 1 27 GLY H 2.955 . 4.110 2.919 1.741 3.871 0.059 7 0 "[ . 1 . 2]" 1
185 1 27 GLY H 1 28 SER H 2.565 . 3.330 2.411 1.771 3.379 0.049 18 0 "[ . 1 . 2]" 1
186 1 28 SER HA 1 29 VAL H 2.550 . 3.300 2.217 2.131 2.434 . 0 0 "[ . 1 . 2]" 1
187 1 28 SER HB2 1 30 LEU H 2.720 . 3.640 3.388 2.395 3.891 0.251 9 0 "[ . 1 . 2]" 1
188 1 28 SER HB3 1 30 LEU H 2.720 . 3.640 2.972 2.512 3.802 0.162 17 0 "[ . 1 . 2]" 1
189 1 28 SER QB 1 30 LEU H 2.580 . 3.360 2.740 2.371 3.223 . 0 0 "[ . 1 . 2]" 1
190 1 29 VAL HA 1 30 LEU H 2.535 . 3.270 3.397 3.274 3.513 0.243 12 0 "[ . 1 . 2]" 1
191 1 29 VAL HB 1 30 LEU H 2.625 . 3.450 3.013 2.384 3.490 0.040 19 0 "[ . 1 . 2]" 1
192 1 29 VAL QG 1 30 LEU H 4.245 . 6.690 3.420 3.111 3.597 . 0 0 "[ . 1 . 2]" 1
193 1 30 LEU HA 1 31 ASN H 2.300 . 2.800 2.444 2.187 2.914 0.114 7 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 10
_Distance_constraint_stats_list.Viol_count 90
_Distance_constraint_stats_list.Viol_total 215.163
_Distance_constraint_stats_list.Viol_max 0.324
_Distance_constraint_stats_list.Viol_rms 0.0891
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0538
_Distance_constraint_stats_list.Viol_average_violations_only 0.1195
_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 5 CYS 0.805 0.137 12 0 "[ . 1 . 2]"
1 16 THR 0.396 0.070 18 0 "[ . 1 . 2]"
1 18 ASN 9.558 0.324 11 0 "[ . 1 . 2]"
1 21 ARG 0.805 0.137 12 0 "[ . 1 . 2]"
1 22 VAL 9.558 0.324 11 0 "[ . 1 . 2]"
1 24 THR 0.396 0.070 18 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 16 THR N 1 24 THR O 2.400 . 3.000 2.803 2.679 2.995 . 0 0 "[ . 1 . 2]" 2
2 1 16 THR H 1 24 THR O 1.900 . 2.000 1.864 1.745 2.024 0.055 14 0 "[ . 1 . 2]" 2
3 1 16 THR O 1 24 THR N 2.400 . 3.000 2.742 2.672 2.850 . 0 0 "[ . 1 . 2]" 2
4 1 16 THR O 1 24 THR H 1.900 . 2.000 1.821 1.730 1.941 0.070 18 0 "[ . 1 . 2]" 2
5 1 18 ASN O 1 22 VAL N 2.400 . 3.000 3.155 3.107 3.198 0.198 11 0 "[ . 1 . 2]" 2
6 1 18 ASN O 1 22 VAL H 1.900 . 2.000 2.273 2.209 2.324 0.324 11 0 "[ . 1 . 2]" 2
7 1 18 ASN N 1 22 VAL O 2.400 . 3.000 2.692 2.630 2.791 . 0 0 "[ . 1 . 2]" 2
8 1 18 ASN H 1 22 VAL O 1.900 . 2.000 1.754 1.704 1.868 0.096 17 0 "[ . 1 . 2]" 2
9 1 5 CYS N 1 21 ARG O 2.400 . 3.000 2.931 2.755 3.038 0.038 11 0 "[ . 1 . 2]" 2
10 1 5 CYS H 1 21 ARG O 1.900 . 2.000 2.009 1.808 2.137 0.137 12 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Tuesday, June 11, 2024 4:53:55 AM GMT (wattos1)