NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
625107 |
6anf   |
30333 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6anf
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 105
_Distance_constraint_stats_list.Viol_count 76
_Distance_constraint_stats_list.Viol_total 271.366
_Distance_constraint_stats_list.Viol_max 0.722
_Distance_constraint_stats_list.Viol_rms 0.0453
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0065
_Distance_constraint_stats_list.Viol_average_violations_only 0.1785
_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 2 THR 0.258 0.258 8 0 "[ . 1 . 2]"
1 3 PRO 2.231 0.261 7 0 "[ . 1 . 2]"
1 4 ARG 4.904 0.644 10 1 "[ . + . 2]"
1 5 GLN 2.012 0.258 8 0 "[ . 1 . 2]"
1 6 ALA 0.294 0.083 18 0 "[ . 1 . 2]"
1 7 ARG 4.151 0.469 5 0 "[ . 1 . 2]"
1 8 ALA 0.294 0.083 18 0 "[ . 1 . 2]"
1 9 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ARG 3.071 0.722 12 2 "[ . 1 + . -2]"
1 11 ALA 4.145 0.469 5 0 "[ . 1 . 2]"
1 12 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 DAL 3.957 0.722 12 2 "[ . 1 + . -2]"
1 14 CYS 0.891 0.278 12 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 2 THR H 1 2 THR HA 2.930 . 4.060 2.876 2.851 2.896 . 0 0 "[ . 1 . 2]" 1
2 1 2 THR H 1 2 THR HB 3.550 . 5.310 3.605 3.554 3.635 . 0 0 "[ . 1 . 2]" 1
3 1 2 THR H 1 2 THR MG 2.580 . 3.360 2.374 2.157 2.578 . 0 0 "[ . 1 . 2]" 1
4 1 2 THR H 1 5 GLN H 3.450 . 5.110 3.816 3.616 4.123 . 0 0 "[ . 1 . 2]" 1
5 1 2 THR H 1 5 GLN HB2 2.630 . 3.470 2.512 2.158 3.064 . 0 0 "[ . 1 . 2]" 1
6 1 2 THR H 1 5 GLN HB3 3.570 . 5.340 3.927 3.535 4.511 . 0 0 "[ . 1 . 2]" 1
7 1 2 THR H 1 5 GLN QG 3.250 . 4.700 3.470 3.234 3.920 . 0 0 "[ . 1 . 2]" 1
8 1 2 THR HB 1 4 ARG H 3.030 . 4.260 2.890 2.635 3.133 . 0 0 "[ . 1 . 2]" 1
9 1 2 THR MG 1 4 ARG H 3.550 . 5.300 4.422 4.266 4.612 . 0 0 "[ . 1 . 2]" 1
10 1 2 THR MG 1 5 GLN H 3.880 . 5.960 4.348 3.991 4.635 . 0 0 "[ . 1 . 2]" 1
11 1 2 THR MG 1 5 GLN HE21 3.650 . 5.510 4.863 4.290 5.768 0.258 8 0 "[ . 1 . 2]" 1
12 1 3 PRO HA 1 3 PRO QD 3.390 . 4.990 3.278 3.091 3.385 . 0 0 "[ . 1 . 2]" 1
13 1 3 PRO HA 1 3 PRO HG2 3.000 . 4.200 3.899 3.873 3.934 . 0 0 "[ . 1 . 2]" 1
14 1 3 PRO HA 1 4 ARG H 3.290 . 4.780 3.548 3.509 3.585 . 0 0 "[ . 1 . 2]" 1
15 1 3 PRO HA 1 6 ALA H 3.270 . 4.740 3.559 3.323 3.819 . 0 0 "[ . 1 . 2]" 1
16 1 3 PRO HA 1 6 ALA MB 2.800 . 3.810 2.571 2.322 2.989 . 0 0 "[ . 1 . 2]" 1
17 1 3 PRO HA 1 7 ARG H 3.680 . 5.560 4.124 3.829 4.570 . 0 0 "[ . 1 . 2]" 1
18 1 3 PRO HB2 1 3 PRO QD 2.910 . 4.020 3.089 2.832 3.525 . 0 0 "[ . 1 . 2]" 1
19 1 3 PRO HB2 1 4 ARG H 3.440 . 5.080 2.731 2.453 3.162 . 0 0 "[ . 1 . 2]" 1
20 1 3 PRO HB3 1 3 PRO QD 2.820 . 3.840 3.321 2.854 3.545 . 0 0 "[ . 1 . 2]" 1
21 1 3 PRO HB3 1 4 ARG H 2.840 . 3.890 3.997 3.854 4.151 0.261 7 0 "[ . 1 . 2]" 1
22 1 3 PRO QD 1 3 PRO HG2 2.490 . 3.190 2.205 2.182 2.250 . 0 0 "[ . 1 . 2]" 1
23 1 3 PRO QD 1 3 PRO HG3 2.440 . 3.080 2.216 2.176 2.239 . 0 0 "[ . 1 . 2]" 1
24 1 3 PRO HG3 1 4 ARG H 3.740 . 5.690 4.408 4.004 4.622 . 0 0 "[ . 1 . 2]" 1
25 1 4 ARG H 1 4 ARG HA 2.670 . 3.540 2.824 2.757 2.859 . 0 0 "[ . 1 . 2]" 1
26 1 4 ARG H 1 4 ARG QB 2.710 . 3.630 2.499 2.126 2.619 . 0 0 "[ . 1 . 2]" 1
27 1 4 ARG H 1 4 ARG HG2 3.150 . 4.510 3.162 2.264 4.245 . 0 0 "[ . 1 . 2]" 1
28 1 4 ARG H 1 4 ARG HG3 2.690 . 3.590 2.394 1.912 4.234 0.644 10 1 "[ . + . 2]" 1
29 1 4 ARG H 1 5 GLN H 2.790 . 3.790 2.661 2.560 2.777 . 0 0 "[ . 1 . 2]" 1
30 1 4 ARG HA 1 4 ARG QB 2.490 . 3.180 2.314 2.171 2.379 . 0 0 "[ . 1 . 2]" 1
31 1 4 ARG HA 1 4 ARG HG2 3.020 . 4.240 2.815 2.487 3.830 . 0 0 "[ . 1 . 2]" 1
32 1 4 ARG HA 1 4 ARG HG3 2.720 . 3.640 3.214 2.395 3.749 0.109 8 0 "[ . 1 . 2]" 1
33 1 4 ARG HA 1 5 GLN H 3.430 . 5.070 3.533 3.520 3.544 . 0 0 "[ . 1 . 2]" 1
34 1 4 ARG HA 1 8 ALA H 3.430 . 5.070 4.107 3.780 4.365 . 0 0 "[ . 1 . 2]" 1
35 1 4 ARG QB 1 5 GLN H 3.020 . 4.240 2.505 2.265 3.499 . 0 0 "[ . 1 . 2]" 1
36 1 4 ARG HG3 1 5 GLN H 2.860 . 3.920 3.749 2.097 4.171 0.251 1 0 "[ . 1 . 2]" 1
37 1 5 GLN H 1 5 GLN HA 2.900 . 4.000 2.820 2.795 2.836 . 0 0 "[ . 1 . 2]" 1
38 1 5 GLN H 1 5 GLN HB2 2.610 . 3.420 2.415 2.328 2.529 . 0 0 "[ . 1 . 2]" 1
39 1 5 GLN H 1 5 GLN HB3 3.180 . 4.570 3.589 3.570 3.622 . 0 0 "[ . 1 . 2]" 1
40 1 5 GLN H 1 5 GLN QG 2.600 . 3.400 2.344 2.091 2.550 . 0 0 "[ . 1 . 2]" 1
41 1 5 GLN HA 1 5 GLN HB3 2.890 . 3.990 2.522 2.453 2.574 . 0 0 "[ . 1 . 2]" 1
42 1 5 GLN HA 1 5 GLN QG 2.610 . 3.430 2.403 2.360 2.489 . 0 0 "[ . 1 . 2]" 1
43 1 5 GLN HA 1 6 ALA H 3.560 . 5.330 3.520 3.495 3.547 . 0 0 "[ . 1 . 2]" 1
44 1 5 GLN HA 1 8 ALA H 2.900 . 4.000 3.408 3.207 3.657 . 0 0 "[ . 1 . 2]" 1
45 1 5 GLN HA 1 8 ALA MB 2.690 . 3.590 2.435 2.230 2.591 . 0 0 "[ . 1 . 2]" 1
46 1 5 GLN HA 1 9 ALA H 3.880 . 5.960 3.876 3.745 4.052 . 0 0 "[ . 1 . 2]" 1
47 1 5 GLN HB2 1 6 ALA H 2.910 . 4.020 2.699 2.549 2.835 . 0 0 "[ . 1 . 2]" 1
48 1 5 GLN HB3 1 6 ALA H 3.900 . 6.000 3.607 3.399 3.717 . 0 0 "[ . 1 . 2]" 1
49 1 5 GLN HE21 1 5 GLN QG 2.780 . 3.770 2.157 2.141 2.176 . 0 0 "[ . 1 . 2]" 1
50 1 5 GLN HE22 1 5 GLN QG 2.680 . 3.560 3.214 3.208 3.221 . 0 0 "[ . 1 . 2]" 1
51 1 5 GLN QG 1 6 ALA H 3.900 . 6.000 4.167 3.993 4.262 . 0 0 "[ . 1 . 2]" 1
52 1 6 ALA H 1 6 ALA HA 2.930 . 4.070 2.811 2.799 2.826 . 0 0 "[ . 1 . 2]" 1
53 1 6 ALA H 1 6 ALA MB 2.550 . 3.300 2.235 2.229 2.245 . 0 0 "[ . 1 . 2]" 1
54 1 6 ALA H 1 7 ARG H 2.770 . 3.740 2.692 2.631 2.755 . 0 0 "[ . 1 . 2]" 1
55 1 6 ALA HA 1 6 ALA MB 2.430 . 3.070 2.131 2.126 2.134 . 0 0 "[ . 1 . 2]" 1
56 1 6 ALA HA 1 8 ALA H 3.200 . 4.600 4.536 4.389 4.683 0.083 18 0 "[ . 1 . 2]" 1
57 1 6 ALA HA 1 9 ALA H 3.130 . 4.460 3.507 3.338 3.701 . 0 0 "[ . 1 . 2]" 1
58 1 6 ALA HA 1 9 ALA MB 2.690 . 3.580 2.664 2.435 2.963 . 0 0 "[ . 1 . 2]" 1
59 1 6 ALA MB 1 7 ARG H 3.550 . 5.300 2.503 2.466 2.641 . 0 0 "[ . 1 . 2]" 1
60 1 7 ARG H 1 7 ARG HA 2.810 . 3.830 2.827 2.774 2.858 . 0 0 "[ . 1 . 2]" 1
61 1 7 ARG H 1 7 ARG QB 2.710 . 3.630 2.388 2.137 2.550 . 0 0 "[ . 1 . 2]" 1
62 1 7 ARG H 1 7 ARG QG 3.150 . 4.510 2.635 1.995 3.912 . 0 0 "[ . 1 . 2]" 1
63 1 7 ARG H 1 8 ALA H 2.720 . 3.650 2.572 2.500 2.686 . 0 0 "[ . 1 . 2]" 1
64 1 7 ARG HA 1 7 ARG QG 2.770 . 3.330 2.542 2.329 3.135 . 0 0 "[ . 1 . 2]" 1
65 1 7 ARG HA 1 10 ARG H 3.700 . 5.600 3.470 3.244 3.703 . 0 0 "[ . 1 . 2]" 1
66 1 7 ARG HA 1 11 ALA H 3.900 . 6.000 4.192 3.970 4.333 . 0 0 "[ . 1 . 2]" 1
67 1 7 ARG QB 1 7 ARG HE 3.080 . 4.370 3.247 1.784 4.045 0.006 19 0 "[ . 1 . 2]" 1
68 1 7 ARG QB 1 8 ALA H 3.020 . 4.240 2.450 2.124 2.595 . 0 0 "[ . 1 . 2]" 1
69 1 7 ARG QG 1 8 ALA H 3.250 . 4.710 3.702 3.054 4.003 . 0 0 "[ . 1 . 2]" 1
70 1 7 ARG QG 1 11 ALA H 3.750 . 5.710 5.506 4.137 6.179 0.469 5 0 "[ . 1 . 2]" 1
71 1 8 ALA H 1 8 ALA HA 2.840 . 3.880 2.809 2.787 2.828 . 0 0 "[ . 1 . 2]" 1
72 1 8 ALA H 1 8 ALA MB 2.440 . 3.090 2.237 2.220 2.252 . 0 0 "[ . 1 . 2]" 1
73 1 8 ALA H 1 9 ALA H 2.690 . 3.580 2.681 2.600 2.773 . 0 0 "[ . 1 . 2]" 1
74 1 8 ALA HA 1 9 ALA H 3.330 . 4.860 3.529 3.506 3.542 . 0 0 "[ . 1 . 2]" 1
75 1 8 ALA MB 1 9 ALA H 2.680 . 3.560 2.550 2.474 2.700 . 0 0 "[ . 1 . 2]" 1
76 1 9 ALA H 1 9 ALA MB 2.510 . 3.220 2.229 2.218 2.238 . 0 0 "[ . 1 . 2]" 1
77 1 9 ALA H 1 10 ARG H 2.840 . 3.890 2.676 2.614 2.730 . 0 0 "[ . 1 . 2]" 1
78 1 9 ALA HA 1 12 ALA H 3.820 . 5.850 3.516 3.411 3.697 . 0 0 "[ . 1 . 2]" 1
79 1 9 ALA MB 1 10 ARG H 3.050 . 4.310 2.497 2.421 2.604 . 0 0 "[ . 1 . 2]" 1
80 1 9 ALA MB 1 14 CYS H 3.610 . 5.420 3.514 3.259 3.848 . 0 0 "[ . 1 . 2]" 1
81 1 9 ALA MB 1 14 CYS QB 3.330 . 4.870 2.511 2.014 3.471 . 0 0 "[ . 1 . 2]" 1
82 1 10 ARG H 1 10 ARG QB 2.650 . 3.510 2.351 2.205 2.543 . 0 0 "[ . 1 . 2]" 1
83 1 10 ARG H 1 10 ARG HG2 3.130 . 4.460 3.737 2.208 4.464 0.004 1 0 "[ . 1 . 2]" 1
84 1 10 ARG H 1 10 ARG HG3 3.900 . 6.000 3.276 2.154 4.436 . 0 0 "[ . 1 . 2]" 1
85 1 10 ARG HA 1 10 ARG QB 2.510 . 3.230 2.367 2.325 2.417 . 0 0 "[ . 1 . 2]" 1
86 1 10 ARG HA 1 10 ARG HG2 3.030 . 4.270 2.820 2.493 3.228 . 0 0 "[ . 1 . 2]" 1
87 1 10 ARG HA 1 10 ARG HG3 2.810 . 3.830 2.938 2.495 3.780 . 0 0 "[ . 1 . 2]" 1
88 1 10 ARG HA 1 11 ALA H 3.320 . 4.840 3.512 3.481 3.544 . 0 0 "[ . 1 . 2]" 1
89 1 10 ARG HA 1 13 DAL HB1 2.950 . 4.110 3.933 2.383 4.832 0.722 12 2 "[ . 1 + . -2]" 1
90 1 10 ARG HA 1 14 CYS H 3.130 . 4.470 3.843 3.398 4.321 . 0 0 "[ . 1 . 2]" 1
91 1 10 ARG QB 1 10 ARG HE 3.080 . 4.370 3.216 1.941 4.026 . 0 0 "[ . 1 . 2]" 1
92 1 10 ARG QB 1 11 ALA H 2.690 . 3.590 2.622 2.405 2.814 . 0 0 "[ . 1 . 2]" 1
93 1 10 ARG HD3 1 10 ARG HE 2.940 . 4.080 2.834 2.576 2.947 . 0 0 "[ . 1 . 2]" 1
94 1 11 ALA H 1 11 ALA HA 2.800 . 3.800 2.825 2.817 2.832 . 0 0 "[ . 1 . 2]" 1
95 1 11 ALA H 1 11 ALA MB 2.470 . 3.140 2.234 2.221 2.244 . 0 0 "[ . 1 . 2]" 1
96 1 11 ALA H 1 12 ALA H 2.690 . 3.590 2.639 2.588 2.701 . 0 0 "[ . 1 . 2]" 1
97 1 11 ALA HA 1 11 ALA MB 2.410 . 3.030 2.128 2.126 2.131 . 0 0 "[ . 1 . 2]" 1
98 1 11 ALA HA 1 12 ALA H 3.090 . 4.380 3.532 3.483 3.556 . 0 0 "[ . 1 . 2]" 1
99 1 12 ALA H 1 12 ALA HA 2.830 . 3.870 2.869 2.830 2.894 . 0 0 "[ . 1 . 2]" 1
100 1 12 ALA H 1 12 ALA MB 2.520 . 3.250 2.264 2.238 2.289 . 0 0 "[ . 1 . 2]" 1
101 1 12 ALA MB 1 14 CYS H 3.180 . 4.560 3.159 2.764 3.724 . 0 0 "[ . 1 . 2]" 1
102 1 13 DAL HA 1 13 DAL HB1 2.730 . 3.670 2.526 2.430 3.016 . 0 0 "[ . 1 . 2]" 1
103 1 13 DAL HA 1 14 CYS H 3.360 . 4.930 3.479 3.310 3.559 . 0 0 "[ . 1 . 2]" 1
104 1 13 DAL HB1 1 14 CYS H 2.900 . 4.000 3.754 2.478 4.278 0.278 12 0 "[ . 1 . 2]" 1
105 1 14 CYS H 1 14 CYS QB 2.610 . 3.420 2.848 2.090 3.181 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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