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 |
|
|
569691 |
2m3i   |
18964 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m3i
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 78
_Distance_constraint_stats_list.Viol_count 369
_Distance_constraint_stats_list.Viol_total 392.880
_Distance_constraint_stats_list.Viol_max 0.287
_Distance_constraint_stats_list.Viol_rms 0.0316
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0126
_Distance_constraint_stats_list.Viol_average_violations_only 0.0532
_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 CYS 4.190 0.287 6 0 "[ . 1 . 2]"
1 3 CYS 3.446 0.287 6 0 "[ . 1 . 2]"
1 4 SER 2.364 0.131 3 0 "[ . 1 . 2]"
1 5 HIS 1.217 0.088 19 0 "[ . 1 . 2]"
1 6 PRO 0.160 0.039 7 0 "[ . 1 . 2]"
1 7 VAL 0.031 0.021 6 0 "[ . 1 . 2]"
1 8 CYS 0.703 0.128 10 0 "[ . 1 . 2]"
1 9 SER 2.533 0.088 19 0 "[ . 1 . 2]"
1 10 ALA 0.686 0.067 4 0 "[ . 1 . 2]"
1 11 MET 2.676 0.152 14 0 "[ . 1 . 2]"
1 12 SER 5.351 0.152 14 0 "[ . 1 . 2]"
1 13 PRO 0.912 0.091 16 0 "[ . 1 . 2]"
1 14 ILE 5.142 0.202 9 0 "[ . 1 . 2]"
1 15 CYS 3.271 0.202 9 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 CYS H 1 2 CYS HB2 2.535 . 3.270 2.571 2.031 3.429 0.159 15 0 "[ . 1 . 2]" 1
2 1 2 CYS H 1 2 CYS QB 2.285 . 2.770 2.328 2.015 2.858 0.088 6 0 "[ . 1 . 2]" 1
3 1 2 CYS H 1 2 CYS HB3 2.535 . 3.270 3.006 2.614 3.402 0.132 17 0 "[ . 1 . 2]" 1
4 1 2 CYS H 1 3 CYS H 2.690 . 3.580 2.552 1.877 3.867 0.287 6 0 "[ . 1 . 2]" 1
5 1 2 CYS QB 1 4 SER H 2.975 . 4.150 4.159 3.581 4.281 0.131 3 0 "[ . 1 . 2]" 1
6 1 2 CYS QB 1 8 CYS QB 2.145 . 2.490 2.386 1.863 2.618 0.128 10 0 "[ . 1 . 2]" 1
7 1 2 CYS HB2 1 3 CYS H 2.625 . 3.450 3.037 2.139 3.562 0.112 16 0 "[ . 1 . 2]" 1
8 1 2 CYS HB3 1 3 CYS H 2.625 . 3.450 3.050 2.278 3.579 0.129 4 0 "[ . 1 . 2]" 1
9 1 3 CYS H 1 3 CYS HA 2.285 . 2.770 2.660 2.205 2.838 0.068 6 0 "[ . 1 . 2]" 1
10 1 3 CYS H 1 3 CYS HB2 2.660 . 3.520 2.637 2.357 3.460 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS H 1 3 CYS QB 2.305 . 2.810 2.528 2.186 2.915 0.105 4 0 "[ . 1 . 2]" 1
12 1 3 CYS H 1 3 CYS HB3 2.660 . 3.520 3.463 2.574 3.574 0.054 16 0 "[ . 1 . 2]" 1
13 1 3 CYS HA 1 9 SER QB 3.595 . 5.390 4.212 2.650 5.414 0.024 12 0 "[ . 1 . 2]" 1
14 1 3 CYS QB 1 4 SER H 2.620 . 3.440 2.913 2.265 3.256 . 0 0 "[ . 1 . 2]" 1
15 1 3 CYS HB2 1 4 SER H 2.890 . 3.980 3.470 2.995 4.052 0.072 18 0 "[ . 1 . 2]" 1
16 1 3 CYS HB3 1 4 SER H 2.890 . 3.980 3.525 2.284 4.103 0.123 1 0 "[ . 1 . 2]" 1
17 1 4 SER H 1 4 SER QB 2.975 . 4.150 2.563 2.295 3.107 . 0 0 "[ . 1 . 2]" 1
18 1 4 SER H 1 5 HIS H 2.315 . 2.830 2.509 2.178 2.886 0.056 4 0 "[ . 1 . 2]" 1
19 1 4 SER HA 1 5 HIS H 2.640 . 3.480 3.096 2.876 3.260 . 0 0 "[ . 1 . 2]" 1
20 1 4 SER QB 1 5 HIS H 3.315 . 4.830 3.692 3.430 4.045 . 0 0 "[ . 1 . 2]" 1
21 1 5 HIS H 1 5 HIS HB2 2.470 . 3.140 3.053 2.676 3.158 0.018 17 0 "[ . 1 . 2]" 1
22 1 5 HIS H 1 5 HIS QB 2.235 . 2.670 2.500 2.305 2.643 . 0 0 "[ . 1 . 2]" 1
23 1 5 HIS H 1 5 HIS HB3 2.470 . 3.140 2.660 2.483 2.860 . 0 0 "[ . 1 . 2]" 1
24 1 5 HIS H 1 9 SER HA 3.260 . 4.720 4.762 4.685 4.808 0.088 19 0 "[ . 1 . 2]" 1
25 1 5 HIS HA 1 5 HIS HD2 3.465 . 5.130 3.655 2.541 4.699 . 0 0 "[ . 1 . 2]" 1
26 1 5 HIS HA 1 6 PRO QD 2.210 . 2.620 1.957 1.908 2.037 . 0 0 "[ . 1 . 2]" 1
27 1 5 HIS QB 1 5 HIS HD2 2.515 . 3.230 2.826 2.582 3.091 . 0 0 "[ . 1 . 2]" 1
28 1 5 HIS QB 1 6 PRO QD 2.705 . 3.610 3.527 3.313 3.649 0.039 7 0 "[ . 1 . 2]" 1
29 1 7 VAL H 1 7 VAL HB 2.735 . 3.670 2.911 2.506 3.691 0.021 6 0 "[ . 1 . 2]" 1
30 1 7 VAL HA 1 10 ALA MB 3.525 . 5.250 3.309 2.492 4.165 . 0 0 "[ . 1 . 2]" 1
31 1 8 CYS H 1 8 CYS HB2 2.905 . 4.010 2.681 2.451 3.634 . 0 0 "[ . 1 . 2]" 1
32 1 8 CYS H 1 8 CYS QB 2.590 . 3.380 2.524 2.289 3.062 . 0 0 "[ . 1 . 2]" 1
33 1 8 CYS H 1 8 CYS HB3 2.905 . 4.010 3.281 2.575 3.730 . 0 0 "[ . 1 . 2]" 1
34 1 8 CYS H 1 9 SER H 2.145 . 2.490 2.286 1.991 2.515 0.025 10 0 "[ . 1 . 2]" 1
35 1 8 CYS QB 1 9 SER H 2.380 . 2.960 2.870 2.503 3.048 0.088 7 0 "[ . 1 . 2]" 1
36 1 9 SER H 1 9 SER HA 2.255 . 2.710 2.759 2.737 2.792 0.082 15 0 "[ . 1 . 2]" 1
37 1 9 SER H 1 9 SER QB 2.835 . 3.870 2.412 2.176 2.552 . 0 0 "[ . 1 . 2]" 1
38 1 9 SER H 1 10 ALA H 2.410 . 3.020 2.607 2.441 2.711 . 0 0 "[ . 1 . 2]" 1
39 1 9 SER H 1 10 ALA MB 4.160 . 6.520 4.326 4.157 4.488 . 0 0 "[ . 1 . 2]" 1
40 1 9 SER HA 1 10 ALA H 2.660 . 3.520 3.468 3.370 3.541 0.021 13 0 "[ . 1 . 2]" 1
41 1 9 SER HA 1 12 SER H 2.815 . 3.830 3.607 3.293 3.848 0.018 5 0 "[ . 1 . 2]" 1
42 1 9 SER HA 1 15 CYS QB 3.080 . 4.360 4.200 3.343 4.414 0.054 15 0 "[ . 1 . 2]" 1
43 1 10 ALA H 1 10 ALA MB 2.980 . 4.160 2.268 2.204 2.306 . 0 0 "[ . 1 . 2]" 1
44 1 10 ALA HA 1 12 SER H 3.125 . 4.450 4.367 4.093 4.485 0.035 3 0 "[ . 1 . 2]" 1
45 1 10 ALA HA 1 13 PRO QG 3.105 . 4.410 4.428 4.256 4.477 0.067 4 0 "[ . 1 . 2]" 1
46 1 11 MET H 1 11 MET HB2 2.765 . 3.730 2.609 2.423 3.686 . 0 0 "[ . 1 . 2]" 1
47 1 11 MET H 1 11 MET QB 2.360 . 2.920 2.372 2.232 2.648 . 0 0 "[ . 1 . 2]" 1
48 1 11 MET H 1 11 MET HB3 2.765 . 3.730 3.024 2.436 3.667 . 0 0 "[ . 1 . 2]" 1
49 1 11 MET H 1 11 MET HG2 3.355 . 4.910 3.519 2.133 4.658 . 0 0 "[ . 1 . 2]" 1
50 1 11 MET H 1 11 MET QG 3.025 . 4.250 3.192 2.112 4.053 . 0 0 "[ . 1 . 2]" 1
51 1 11 MET H 1 11 MET HG3 3.355 . 4.910 4.061 2.460 4.558 . 0 0 "[ . 1 . 2]" 1
52 1 11 MET HA 1 12 SER H 2.535 . 3.270 3.404 3.376 3.422 0.152 14 0 "[ . 1 . 2]" 1
53 1 11 MET QB 1 12 SER H 2.700 . 3.600 2.444 2.127 3.529 . 0 0 "[ . 1 . 2]" 1
54 1 11 MET HB2 1 12 SER H 3.000 . 4.200 3.163 2.231 3.901 . 0 0 "[ . 1 . 2]" 1
55 1 11 MET HB3 1 12 SER H 3.000 . 4.200 2.959 2.143 4.030 . 0 0 "[ . 1 . 2]" 1
56 1 12 SER H 1 12 SER HB2 2.365 . 2.930 2.990 2.950 3.015 0.085 5 0 "[ . 1 . 2]" 1
57 1 12 SER H 1 12 SER HB3 2.365 . 2.930 2.749 2.633 2.856 . 0 0 "[ . 1 . 2]" 1
58 1 12 SER HA 1 12 SER QB 2.090 . 2.380 2.392 2.359 2.417 0.037 4 0 "[ . 1 . 2]" 1
59 1 12 SER HA 1 14 ILE H 2.905 . 4.010 3.114 2.778 3.349 . 0 0 "[ . 1 . 2]" 1
60 1 12 SER QB 1 14 ILE H 2.750 . 3.700 3.740 3.648 3.795 0.095 18 0 "[ . 1 . 2]" 1
61 1 12 SER QB 1 15 CYS H 2.710 . 3.620 3.446 3.156 3.671 0.051 4 0 "[ . 1 . 2]" 1
62 1 13 PRO HA 1 14 ILE H 2.565 . 3.330 3.248 3.119 3.339 0.009 2 0 "[ . 1 . 2]" 1
63 1 13 PRO HA 1 15 CYS H 2.845 . 3.890 3.547 3.346 3.897 0.007 16 0 "[ . 1 . 2]" 1
64 1 13 PRO QD 1 14 ILE H 3.395 . 4.990 2.614 2.183 2.885 . 0 0 "[ . 1 . 2]" 1
65 1 13 PRO QG 1 14 ILE H 2.555 . 3.310 3.296 3.115 3.401 0.091 16 0 "[ . 1 . 2]" 1
66 1 14 ILE H 1 14 ILE HA 2.300 . 2.800 2.855 2.817 2.891 0.091 7 0 "[ . 1 . 2]" 1
67 1 14 ILE H 1 14 ILE HB 2.300 . 2.800 2.567 2.516 2.657 . 0 0 "[ . 1 . 2]" 1
68 1 14 ILE H 1 14 ILE QG 2.520 . 3.240 2.223 1.972 3.242 0.002 4 0 "[ . 1 . 2]" 1
69 1 14 ILE H 1 14 ILE MG 3.200 . 4.600 3.794 3.747 3.871 . 0 0 "[ . 1 . 2]" 1
70 1 14 ILE H 1 15 CYS H 2.270 . 2.740 2.148 1.959 2.371 . 0 0 "[ . 1 . 2]" 1
71 1 14 ILE HA 1 15 CYS H 2.455 . 3.110 3.247 3.148 3.312 0.202 9 0 "[ . 1 . 2]" 1
72 1 14 ILE HB 1 15 CYS H 2.705 . 3.610 3.015 2.610 3.615 0.005 7 0 "[ . 1 . 2]" 1
73 1 14 ILE HG12 1 15 CYS H 3.650 . 5.500 4.690 3.812 5.142 . 0 0 "[ . 1 . 2]" 1
74 1 14 ILE HG13 1 15 CYS H 3.650 . 5.500 4.351 3.788 5.526 0.026 7 0 "[ . 1 . 2]" 1
75 1 14 ILE MG 1 15 CYS H 3.820 . 5.840 3.839 3.506 4.161 . 0 0 "[ . 1 . 2]" 1
76 1 15 CYS H 1 15 CYS HB2 2.550 . 3.300 2.851 2.677 3.153 . 0 0 "[ . 1 . 2]" 1
77 1 15 CYS H 1 15 CYS QB 2.185 . 2.570 2.439 2.270 2.649 0.079 11 0 "[ . 1 . 2]" 1
78 1 15 CYS H 1 15 CYS HB3 2.550 . 3.300 2.657 2.410 2.917 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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