NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
370957 |
1c54   |
4259 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1c54
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 76
_Distance_constraint_stats_list.Viol_count 244
_Distance_constraint_stats_list.Viol_total 1599.730
_Distance_constraint_stats_list.Viol_max 1.433
_Distance_constraint_stats_list.Viol_rms 0.1632
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0526
_Distance_constraint_stats_list.Viol_average_violations_only 0.3278
_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 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 THR 5.962 0.338 5 0 "[ . 1 . 2]"
1 6 VAL 9.235 0.338 5 0 "[ . 1 . 2]"
1 7 CYS 12.222 0.659 3 20 [**+*****-***********]
1 8 LEU 12.375 0.659 3 20 [**+*****-***********]
1 9 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ASP 0.033 0.033 17 0 "[ . 1 . 2]"
1 18 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 LEU 0.033 0.033 17 0 "[ . 1 . 2]"
1 20 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 GLY 16.789 1.433 19 16 "[*** ****** **** *+-]"
1 35 VAL 0.082 0.054 16 0 "[ . 1 . 2]"
1 36 VAL 0.082 0.054 16 0 "[ . 1 . 2]"
1 37 PHE 3.737 0.469 18 0 "[ . 1 . 2]"
1 38 GLN 3.737 0.469 18 0 "[ . 1 . 2]"
1 39 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 TYR 2.138 0.222 20 0 "[ . 1 . 2]"
1 53 HIS 8.257 0.356 2 0 "[ . 1 . 2]"
1 54 GLU 22.908 1.433 19 16 "[*** ****** **** *+-]"
1 55 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 THR 0.240 0.061 17 0 "[ . 1 . 2]"
1 57 VAL 0.240 0.061 17 0 "[ . 1 . 2]"
1 61 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 ALA 8.002 0.447 16 0 "[ . 1 . 2]"
1 63 ARG 8.002 0.447 16 0 "[ . 1 . 2]"
1 64 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 66 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 67 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 68 ARG 14.715 0.858 1 19 "[+********-* ********]"
1 69 ARG 14.783 0.858 1 19 "[+********-* ********]"
1 70 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 71 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 72 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 73 GLY 4.282 0.243 13 0 "[ . 1 . 2]"
1 74 GLU 4.282 0.243 13 0 "[ . 1 . 2]"
1 75 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 76 THR 1.490 0.113 10 0 "[ . 1 . 2]"
1 77 GLN 1.490 0.113 10 0 "[ . 1 . 2]"
1 78 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 79 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 80 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 81 TYR 0.440 0.068 18 0 "[ . 1 . 2]"
1 82 THR 0.507 0.068 18 0 "[ . 1 . 2]"
1 83 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 84 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 85 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 86 TYR 0.241 0.183 1 0 "[ . 1 . 2]"
1 87 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 88 THR 0.241 0.183 1 0 "[ . 1 . 2]"
1 90 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 91 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 92 ILE 3.273 0.234 19 0 "[ . 1 . 2]"
1 93 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 94 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 95 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 96 CYS 0.153 0.060 19 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 SER H 1 4 GLY H . . 3.450 2.686 2.533 2.811 . 0 0 "[ . 1 . 2]" 1
2 1 4 GLY H 1 91 LEU H . . 5.000 4.141 3.776 4.323 . 0 0 "[ . 1 . 2]" 1
3 1 5 THR H 1 6 VAL H . . 4.260 4.558 4.514 4.598 0.338 5 0 "[ . 1 . 2]" 1
4 1 6 VAL H 1 7 CYS H . . 4.510 4.043 3.979 4.085 . 0 0 "[ . 1 . 2]" 1
5 1 6 VAL H 1 92 ILE H . . 4.290 4.454 4.350 4.524 0.234 19 0 "[ . 1 . 2]" 1
6 1 6 VAL H 1 93 ASP H . . 3.700 3.091 2.586 3.307 . 0 0 "[ . 1 . 2]" 1
7 1 7 CYS CB 1 96 CYS SG . . 3.100 3.006 2.960 3.053 . 0 0 "[ . 1 . 2]" 1
8 1 7 CYS H 1 8 LEU H . . 4.000 4.611 4.558 4.659 0.659 3 20 [**+*****-***********] 1
9 1 7 CYS H 1 10 ALA H . . 5.000 4.499 4.363 4.603 . 0 0 "[ . 1 . 2]" 1
10 1 7 CYS H 1 93 ASP H . . 4.820 4.466 4.185 4.636 . 0 0 "[ . 1 . 2]" 1
11 1 7 CYS SG 1 96 CYS CB . . 3.100 3.043 2.997 3.069 . 0 0 "[ . 1 . 2]" 1
12 1 7 CYS SG 1 96 CYS SG . . 2.100 2.039 2.031 2.045 . 0 0 "[ . 1 . 2]" 1
13 1 8 LEU H 1 9 SER H . . 3.760 2.773 2.693 2.833 . 0 0 "[ . 1 . 2]" 1
14 1 8 LEU H 1 10 ALA H . . 4.140 4.050 3.974 4.134 . 0 0 "[ . 1 . 2]" 1
15 1 8 LEU H 1 93 ASP H . . 3.950 3.454 3.232 3.877 . 0 0 "[ . 1 . 2]" 1
16 1 8 LEU H 1 96 CYS H . . 3.730 3.698 3.621 3.790 0.060 19 0 "[ . 1 . 2]" 1
17 1 9 SER H 1 10 ALA H . . 3.580 2.661 2.606 2.727 . 0 0 "[ . 1 . 2]" 1
18 1 10 ALA H 1 11 LEU H . . 2.870 2.299 2.237 2.342 . 0 0 "[ . 1 . 2]" 1
19 1 14 GLU H 1 15 ALA H . . 3.300 2.502 2.341 2.812 . 0 0 "[ . 1 . 2]" 1
20 1 15 ALA H 1 16 THR H . . 3.450 2.659 2.318 2.917 . 0 0 "[ . 1 . 2]" 1
21 1 15 ALA H 1 17 ASP H . . 4.750 3.838 3.615 4.231 . 0 0 "[ . 1 . 2]" 1
22 1 17 ASP H 1 18 THR H . . 3.490 2.983 2.888 3.066 . 0 0 "[ . 1 . 2]" 1
23 1 17 ASP H 1 19 LEU H . . 4.510 4.358 4.183 4.543 0.033 17 0 "[ . 1 . 2]" 1
24 1 18 THR H 1 19 LEU H . . 3.550 3.047 2.875 3.176 . 0 0 "[ . 1 . 2]" 1
25 1 19 LEU H 1 20 ASN H . . 3.520 2.878 2.838 2.942 . 0 0 "[ . 1 . 2]" 1
26 1 20 ASN H 1 21 LEU H . . 3.450 2.593 2.491 2.660 . 0 0 "[ . 1 . 2]" 1
27 1 21 LEU H 1 22 ILE H . . 3.520 2.713 2.596 2.821 . 0 0 "[ . 1 . 2]" 1
28 1 21 LEU H 1 23 ALA H . . 4.230 4.094 3.988 4.207 . 0 0 "[ . 1 . 2]" 1
29 1 22 ILE H 1 23 ALA H . . 3.450 2.661 2.583 2.732 . 0 0 "[ . 1 . 2]" 1
30 1 23 ALA H 1 24 SER H . . 3.490 2.667 2.580 2.760 . 0 0 "[ . 1 . 2]" 1
31 1 24 SER H 1 25 ASP H . . 3.210 2.642 2.567 2.745 . 0 0 "[ . 1 . 2]" 1
32 1 24 SER H 1 26 GLY H . . 4.110 3.949 3.711 4.102 . 0 0 "[ . 1 . 2]" 1
33 1 25 ASP H 1 26 GLY H . . 3.450 2.895 2.663 2.996 . 0 0 "[ . 1 . 2]" 1
34 1 34 GLY H 1 35 VAL H . . 3.640 2.248 2.008 2.605 . 0 0 "[ . 1 . 2]" 1
35 1 34 GLY H 1 54 GLU H . . 3.490 4.329 3.602 4.923 1.433 19 16 "[*** ****** **** *+-]" 1
36 1 35 VAL H 1 36 VAL H . . 4.500 4.418 4.333 4.554 0.054 16 0 "[ . 1 . 2]" 1
37 1 37 PHE H 1 38 GLN H . . 3.550 3.737 3.556 4.019 0.469 18 0 "[ . 1 . 2]" 1
38 1 38 GLN H 1 39 ASN H . . 3.860 3.583 3.541 3.642 . 0 0 "[ . 1 . 2]" 1
39 1 39 ASN H 1 40 ARG H . . 3.610 3.186 3.078 3.398 . 0 0 "[ . 1 . 2]" 1
40 1 39 ASN QD 1 42 SER H . . 6.370 3.543 2.694 3.813 . 0 0 "[ . 1 . 2]" 1
41 1 39 ASN QD 1 44 LEU H . . 5.470 2.403 1.876 3.237 . 0 0 "[ . 1 . 2]" 1
42 1 40 ARG H 1 41 GLU H . . 3.830 2.803 2.693 2.879 . 0 0 "[ . 1 . 2]" 1
43 1 41 GLU H 1 42 SER H . . 3.240 2.576 2.184 2.702 . 0 0 "[ . 1 . 2]" 1
44 1 43 VAL H 1 44 LEU H . . 3.490 1.982 1.889 2.102 . 0 0 "[ . 1 . 2]" 1
45 1 51 TYR H 1 52 TYR H . . 3.670 2.803 2.689 2.986 . 0 0 "[ . 1 . 2]" 1
46 1 52 TYR H 1 53 HIS H . . 4.230 4.335 4.205 4.452 0.222 20 0 "[ . 1 . 2]" 1
47 1 53 HIS H 1 54 GLU H . . 4.070 4.376 4.330 4.426 0.356 2 0 "[ . 1 . 2]" 1
48 1 53 HIS H 1 72 THR H . . 3.830 3.193 2.675 3.487 . 0 0 "[ . 1 . 2]" 1
49 1 55 TYR H 1 70 ILE H . . 3.860 3.156 2.936 3.249 . 0 0 "[ . 1 . 2]" 1
50 1 56 THR H 1 57 VAL H . . 4.570 4.538 4.420 4.631 0.061 17 0 "[ . 1 . 2]" 1
51 1 61 GLY H 1 62 ALA H . . 3.420 2.825 2.732 2.939 . 0 0 "[ . 1 . 2]" 1
52 1 62 ALA H 1 63 ARG H . . 3.520 3.920 3.883 3.967 0.447 16 0 "[ . 1 . 2]" 1
53 1 63 ARG H 1 64 THR H . . 3.610 2.974 2.882 3.040 . 0 0 "[ . 1 . 2]" 1
54 1 64 THR H 1 65 ARG H . . 4.450 4.159 3.419 4.358 . 0 0 "[ . 1 . 2]" 1
55 1 66 GLY H 1 67 THR H . . 4.660 4.219 3.836 4.554 . 0 0 "[ . 1 . 2]" 1
56 1 67 THR H 1 68 ARG H . . 3.760 2.745 2.100 2.985 . 0 0 "[ . 1 . 2]" 1
57 1 68 ARG H 1 69 ARG H . . 3.730 4.466 3.976 4.588 0.858 1 19 "[+********-* ********]" 1
58 1 69 ARG H 1 82 THR H . . 3.860 3.364 3.077 3.928 0.068 1 0 "[ . 1 . 2]" 1
59 1 71 ILE H 1 80 TYR H . . 3.920 3.007 2.663 3.461 . 0 0 "[ . 1 . 2]" 1
60 1 73 GLY H 1 74 GLU H . . 4.230 4.444 4.399 4.473 0.243 13 0 "[ . 1 . 2]" 1
61 1 74 GLU H 1 75 ALA H . . 3.550 2.677 2.477 2.835 . 0 0 "[ . 1 . 2]" 1
62 1 76 THR H 1 77 GLN H . . 4.500 4.574 4.547 4.613 0.113 10 0 "[ . 1 . 2]" 1
63 1 77 GLN H 1 78 GLU H . . 3.490 2.361 2.284 2.709 . 0 0 "[ . 1 . 2]" 1
64 1 78 GLU H 1 79 ASP H . . 3.830 2.969 2.558 3.289 . 0 0 "[ . 1 . 2]" 1
65 1 79 ASP H 1 80 TYR H . . 4.350 4.053 3.791 4.344 . 0 0 "[ . 1 . 2]" 1
66 1 81 TYR H 1 82 THR H . . 4.320 4.189 3.292 4.388 0.068 18 0 "[ . 1 . 2]" 1
67 1 81 TYR H 1 90 SER H . . 3.670 2.062 1.895 2.182 . 0 0 "[ . 1 . 2]" 1
68 1 83 GLY H 1 84 ASP H . . 3.140 2.643 2.486 2.733 . 0 0 "[ . 1 . 2]" 1
69 1 84 ASP H 1 85 HIS H . . 3.140 2.217 2.072 2.415 . 0 0 "[ . 1 . 2]" 1
70 1 85 HIS H 1 86 TYR H . . 3.610 3.304 2.768 3.453 . 0 0 "[ . 1 . 2]" 1
71 1 85 HIS H 1 87 ALA H . . 4.790 3.888 3.482 4.362 . 0 0 "[ . 1 . 2]" 1
72 1 86 TYR H 1 88 THR H . . 5.000 4.566 4.037 5.183 0.183 1 0 "[ . 1 . 2]" 1
73 1 87 ALA H 1 88 THR H . . 3.390 2.168 1.980 2.588 . 0 0 "[ . 1 . 2]" 1
74 1 92 ILE H 1 93 ASP H . . 4.570 4.396 4.201 4.467 . 0 0 "[ . 1 . 2]" 1
75 1 94 GLN H 1 95 THR H . . 3.580 2.753 2.552 2.905 . 0 0 "[ . 1 . 2]" 1
76 1 95 THR H 1 96 CYS H . . 3.240 2.774 2.124 2.889 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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