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 |
|
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624178 |
6f27   |
34203 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6f27
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 66
_Distance_constraint_stats_list.Viol_count 187
_Distance_constraint_stats_list.Viol_total 314.458
_Distance_constraint_stats_list.Viol_max 0.313
_Distance_constraint_stats_list.Viol_rms 0.0417
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0119
_Distance_constraint_stats_list.Viol_average_violations_only 0.0841
_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 LYS 0.271 0.093 10 0 "[ . 1 . 2]"
1 2 ARG 0.042 0.026 19 0 "[ . 1 . 2]"
1 3 PRO 0.105 0.058 14 0 "[ . 1 . 2]"
1 4 PRO 0.205 0.058 14 0 "[ . 1 . 2]"
1 5 GLY 1.095 0.102 4 0 "[ . 1 . 2]"
1 6 PHE 3.227 0.113 5 0 "[ . 1 . 2]"
1 7 SER 1.488 0.099 5 0 "[ . 1 . 2]"
1 8 PRO 6.593 0.313 2 0 "[ . 1 . 2]"
1 9 PHE 11.367 0.313 2 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 1 LYS HA 1 1 LYS QB 2.160 . 2.740 2.344 2.168 2.447 . 0 0 "[ . 1 . 2]" 1
2 1 1 LYS HA 1 1 LYS QD 3.390 . 4.820 3.696 1.975 4.291 . 0 0 "[ . 1 . 2]" 1
3 1 1 LYS HA 1 1 LYS QE 3.660 . 5.340 4.685 3.814 5.433 0.093 10 0 "[ . 1 . 2]" 1
4 1 1 LYS HA 1 1 LYS QG 2.850 . 3.860 2.685 2.382 3.349 . 0 0 "[ . 1 . 2]" 1
5 1 1 LYS HA 1 2 ARG H 2.220 . 2.840 2.386 2.115 2.725 . 0 0 "[ . 1 . 2]" 1
6 1 1 LYS QB 1 1 LYS QE 3.030 . 4.180 3.376 1.930 3.856 . 0 0 "[ . 1 . 2]" 1
7 1 1 LYS QB 1 2 ARG H 3.240 . 4.550 2.673 1.915 3.793 0.015 12 0 "[ . 1 . 2]" 1
8 1 1 LYS QE 1 1 LYS QG 2.750 . 3.690 2.292 2.115 2.766 . 0 0 "[ . 1 . 2]" 1
9 1 2 ARG H 1 2 ARG QB 2.840 . 3.850 2.414 2.253 2.736 . 0 0 "[ . 1 . 2]" 1
10 1 2 ARG H 1 2 ARG QG 3.000 . 4.130 2.787 1.844 3.997 0.026 19 0 "[ . 1 . 2]" 1
11 1 2 ARG HA 1 2 ARG QG 2.950 . 4.040 2.632 2.239 3.359 . 0 0 "[ . 1 . 2]" 1
12 1 2 ARG HA 1 3 PRO HD2 2.900 . 3.950 2.524 1.933 2.968 . 0 0 "[ . 1 . 2]" 1
13 1 2 ARG HA 1 3 PRO HD3 2.360 . 3.050 2.016 1.722 2.428 . 0 0 "[ . 1 . 2]" 1
14 1 2 ARG QB 1 2 ARG HE 3.350 . 4.760 3.212 1.951 4.031 . 0 0 "[ . 1 . 2]" 1
15 1 2 ARG HD3 1 2 ARG QG 2.230 . 2.850 2.317 2.165 2.447 . 0 0 "[ . 1 . 2]" 1
16 1 2 ARG HE 1 2 ARG QG 2.930 . 4.000 2.434 2.207 3.166 . 0 0 "[ . 1 . 2]" 1
17 1 3 PRO HB2 1 4 PRO HD2 2.990 . 4.110 3.565 2.707 4.168 0.058 14 0 "[ . 1 . 2]" 1
18 1 3 PRO HB3 1 3 PRO HD3 3.690 . 5.390 3.668 2.953 4.053 . 0 0 "[ . 1 . 2]" 1
19 1 3 PRO HB3 1 4 PRO HD2 3.020 . 4.160 3.245 2.401 3.814 . 0 0 "[ . 1 . 2]" 1
20 1 3 PRO HD3 1 3 PRO QG 2.190 . 2.790 2.203 2.177 2.239 . 0 0 "[ . 1 . 2]" 1
21 1 4 PRO HA 1 4 PRO HB3 1.990 . 2.490 2.283 2.264 2.300 . 0 0 "[ . 1 . 2]" 1
22 1 4 PRO HA 1 4 PRO HD3 3.180 . 4.440 3.669 3.429 3.884 . 0 0 "[ . 1 . 2]" 1
23 1 4 PRO HA 1 4 PRO QG 3.020 . 4.160 3.155 2.877 3.509 . 0 0 "[ . 1 . 2]" 1
24 1 4 PRO HA 1 5 GLY H 2.070 . 2.610 2.175 2.126 2.276 . 0 0 "[ . 1 . 2]" 1
25 1 4 PRO HB2 1 5 GLY H 3.300 . 4.660 3.682 2.974 4.117 . 0 0 "[ . 1 . 2]" 1
26 1 4 PRO HB3 1 4 PRO HD3 3.410 . 4.860 3.674 2.955 4.071 . 0 0 "[ . 1 . 2]" 1
27 1 4 PRO HB3 1 5 GLY H 3.950 . 5.900 3.665 3.141 4.127 . 0 0 "[ . 1 . 2]" 1
28 1 4 PRO HD2 1 4 PRO QG 2.620 . 3.480 2.221 2.180 2.251 . 0 0 "[ . 1 . 2]" 1
29 1 4 PRO HD2 1 5 GLY H 3.830 . 5.670 5.492 5.185 5.707 0.037 18 0 "[ . 1 . 2]" 1
30 1 4 PRO HD3 1 4 PRO QG 2.260 . 2.900 2.202 2.178 2.245 . 0 0 "[ . 1 . 2]" 1
31 1 4 PRO QG 1 5 GLY H 4.180 . 6.360 4.689 4.372 4.911 . 0 0 "[ . 1 . 2]" 1
32 1 5 GLY H 1 5 GLY HA2 2.260 . 2.900 2.373 2.304 2.424 . 0 0 "[ . 1 . 2]" 1
33 1 5 GLY H 1 5 GLY HA3 2.360 . 3.050 2.928 2.869 2.955 . 0 0 "[ . 1 . 2]" 1
34 1 5 GLY H 1 6 PHE H 3.230 . 4.540 2.482 2.210 2.712 . 0 0 "[ . 1 . 2]" 1
35 1 5 GLY HA2 1 6 PHE H 2.510 . 3.300 3.338 3.179 3.402 0.102 4 0 "[ . 1 . 2]" 1
36 1 5 GLY HA3 1 6 PHE H 2.520 . 3.310 3.172 3.042 3.366 0.056 10 0 "[ . 1 . 2]" 1
37 1 6 PHE H 1 6 PHE HA 2.240 . 2.870 2.926 2.907 2.937 0.067 5 0 "[ . 1 . 2]" 1
38 1 6 PHE H 1 6 PHE QB 2.340 . 3.030 2.457 2.345 2.551 . 0 0 "[ . 1 . 2]" 1
39 1 6 PHE H 1 6 PHE QD 2.600 . 3.450 3.281 3.116 3.388 . 0 0 "[ . 1 . 2]" 1
40 1 6 PHE H 1 7 SER H 4.240 . 6.490 4.356 4.173 4.513 . 0 0 "[ . 1 . 2]" 1
41 1 6 PHE HA 1 6 PHE QB 2.670 . 3.560 2.395 2.361 2.431 . 0 0 "[ . 1 . 2]" 1
42 1 6 PHE HA 1 6 PHE QD 1.870 . 2.310 2.365 2.338 2.423 0.113 5 0 "[ . 1 . 2]" 1
43 1 6 PHE HA 1 7 SER H 1.990 . 2.480 2.166 2.105 2.320 . 0 0 "[ . 1 . 2]" 1
44 1 6 PHE QB 1 6 PHE QD 1.780 . 2.200 2.130 2.115 2.144 . 0 0 "[ . 1 . 2]" 1
45 1 6 PHE QB 1 7 SER H 3.010 . 4.140 3.177 2.621 3.489 . 0 0 "[ . 1 . 2]" 1
46 1 6 PHE QD 1 7 SER H 3.290 . 4.640 3.734 3.269 4.089 . 0 0 "[ . 1 . 2]" 1
47 1 7 SER H 1 7 SER HA 2.280 . 2.930 2.891 2.767 2.949 0.019 13 0 "[ . 1 . 2]" 1
48 1 7 SER H 1 7 SER QB 2.440 . 3.180 2.546 2.409 2.648 . 0 0 "[ . 1 . 2]" 1
49 1 7 SER HA 1 7 SER QB 2.450 . 3.200 2.329 2.283 2.363 . 0 0 "[ . 1 . 2]" 1
50 1 7 SER HA 1 8 PRO HA 3.700 . 5.410 4.454 4.378 4.502 . 0 0 "[ . 1 . 2]" 1
51 1 7 SER HA 1 8 PRO QD 2.770 . 3.730 1.800 1.739 1.916 0.071 1 0 "[ . 1 . 2]" 1
52 1 7 SER QB 1 9 PHE H 3.390 . 4.830 4.873 4.825 4.929 0.099 5 0 "[ . 1 . 2]" 1
53 1 8 PRO HA 1 8 PRO HB3 2.000 . 2.500 2.269 2.261 2.289 . 0 0 "[ . 1 . 2]" 1
54 1 8 PRO HA 1 8 PRO QD 3.280 . 4.620 3.486 3.469 3.514 . 0 0 "[ . 1 . 2]" 1
55 1 8 PRO HA 1 9 PHE H 2.180 . 2.770 2.093 2.054 2.118 . 0 0 "[ . 1 . 2]" 1
56 1 8 PRO HB2 1 9 PHE H 3.590 . 5.200 3.824 3.741 3.912 . 0 0 "[ . 1 . 2]" 1
57 1 8 PRO QD 1 9 PHE H 3.120 . 4.340 4.614 4.598 4.653 0.313 2 0 "[ . 1 . 2]" 1
58 1 8 PRO HG2 1 9 PHE H 3.780 . 5.560 5.571 5.215 5.637 0.077 2 0 "[ . 1 . 2]" 1
59 1 9 PHE H 1 9 PHE HB2 2.730 . 3.660 2.761 2.382 3.699 0.039 18 0 "[ . 1 . 2]" 1
60 1 9 PHE H 1 9 PHE HB3 3.450 . 4.940 3.760 3.580 4.144 . 0 0 "[ . 1 . 2]" 1
61 1 9 PHE H 1 9 PHE QD 2.500 . 3.280 3.235 3.003 3.403 0.123 19 0 "[ . 1 . 2]" 1
62 1 9 PHE HA 1 9 PHE HB3 2.240 . 2.870 2.506 2.441 2.550 . 0 0 "[ . 1 . 2]" 1
63 1 9 PHE HA 1 9 PHE QD 2.000 . 2.500 2.212 1.995 2.544 0.044 19 0 "[ . 1 . 2]" 1
64 1 9 PHE HA 1 9 PHE QE 3.010 . 4.140 4.302 4.241 4.347 0.207 7 0 "[ . 1 . 2]" 1
65 1 9 PHE HB2 1 9 PHE QD 1.940 . 2.410 2.268 2.221 2.315 . 0 0 "[ . 1 . 2]" 1
66 1 9 PHE HB3 1 9 PHE QD 2.070 . 2.600 2.620 2.430 2.723 0.123 18 0 "[ . 1 . 2]" 1
stop_
save_
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