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 |
|
|
569511 |
4bxu   |
19368 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_4bxu
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 72
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 2.699
_Distance_constraint_stats_list.Viol_max 0.203
_Distance_constraint_stats_list.Viol_rms 0.0080
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.1349
_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
2 1 ALA 0.000 0.000 . 0 "[ . 1]"
2 2 SER 0.000 0.000 . 0 "[ . 1]"
2 3 GLU 0.000 0.000 . 0 "[ . 1]"
2 4 ASP 0.000 0.000 . 0 "[ . 1]"
2 5 GLU 0.067 0.067 1 0 "[ . 1]"
2 6 LEU 0.067 0.067 1 0 "[ . 1]"
2 7 VAL 0.000 0.000 . 0 "[ . 1]"
2 8 ALA 0.000 0.000 . 0 "[ . 1]"
2 9 GLU 0.067 0.067 1 0 "[ . 1]"
2 10 PHE 0.000 0.000 . 0 "[ . 1]"
2 11 LEU 0.203 0.203 10 0 "[ . 1]"
2 12 GLN 0.000 0.000 . 0 "[ . 1]"
2 13 ASP 0.000 0.000 . 0 "[ . 1]"
2 14 GLN 0.000 0.000 . 0 "[ . 1]"
2 15 ASN 0.000 0.000 . 0 "[ . 1]"
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 2 3 GLU HA 2 6 LEU MD1 4.230 . 4.230 2.959 1.525 3.524 . 0 0 "[ . 1]" 1
2 2 3 GLU H 2 4 ASP H 4.460 . 4.460 2.473 2.337 2.665 . 0 0 "[ . 1]" 1
3 2 11 LEU H 2 12 GLN H 4.100 . 4.100 2.614 2.577 2.630 . 0 0 "[ . 1]" 1
4 2 10 PHE H 2 10 PHE QD 4.650 . 4.650 4.134 4.116 4.146 . 0 0 "[ . 1]" 1
5 2 10 PHE QD 2 11 LEU H . . 4.210 2.471 2.295 2.694 . 0 0 "[ . 1]" 1
6 2 13 ASP HA 2 14 GLN H 4.060 . 4.060 3.518 3.493 3.551 . 0 0 "[ . 1]" 1
7 2 2 SER HA 2 3 GLU H 3.730 . 3.730 2.377 2.140 2.800 . 0 0 "[ . 1]" 1
8 2 4 ASP HA 2 5 GLU H 4.130 . 4.130 3.542 3.494 3.587 . 0 0 "[ . 1]" 1
9 2 14 GLN HA 2 15 ASN H 4.090 . 4.090 3.229 2.955 3.550 . 0 0 "[ . 1]" 1
10 2 3 GLU HA 2 4 ASP H 4.070 . 4.070 3.371 3.264 3.462 . 0 0 "[ . 1]" 1
11 2 5 GLU HA 2 6 LEU H 4.050 . 4.050 3.524 3.491 3.557 . 0 0 "[ . 1]" 1
12 2 12 GLN HA 2 13 ASP H 3.840 . 3.840 3.543 3.512 3.579 . 0 0 "[ . 1]" 1
13 2 9 GLU HA 2 10 PHE H 4.630 . 4.630 3.488 3.474 3.500 . 0 0 "[ . 1]" 1
14 2 8 ALA HA 2 11 LEU H 4.290 . 4.290 3.813 3.401 4.075 . 0 0 "[ . 1]" 1
15 2 2 SER H 2 2 SER HB2 4.370 . 4.370 2.550 2.491 2.650 . 0 0 "[ . 1]" 1
16 2 11 LEU HA 2 14 GLN H 4.880 . 4.880 3.138 2.710 3.593 . 0 0 "[ . 1]" 1
17 2 11 LEU HA 2 12 GLN H 4.410 . 4.410 3.480 3.467 3.562 . 0 0 "[ . 1]" 1
18 2 10 PHE QD 2 11 LEU HA 4.390 . 4.390 3.252 2.918 3.809 . 0 0 "[ . 1]" 1
19 2 10 PHE HA 2 11 LEU H 4.220 . 4.220 3.601 3.501 3.619 . 0 0 "[ . 1]" 1
20 2 10 PHE H 2 10 PHE HB3 . . 3.800 2.393 2.353 2.446 . 0 0 "[ . 1]" 1
21 2 10 PHE HB3 2 11 LEU H 4.220 . 4.220 2.164 1.970 2.304 . 0 0 "[ . 1]" 1
22 2 4 ASP H 2 4 ASP QB 3.750 . 3.750 2.375 2.216 2.559 . 0 0 "[ . 1]" 1
23 2 4 ASP QB 2 5 GLU H 4.300 . 4.300 2.738 2.350 3.575 . 0 0 "[ . 1]" 1
24 2 13 ASP H 2 13 ASP QB 3.440 . 3.440 2.272 2.247 2.308 . 0 0 "[ . 1]" 1
25 2 13 ASP QB 2 14 GLN H 4.370 . 4.370 2.629 2.465 2.828 . 0 0 "[ . 1]" 1
26 2 12 GLN QG 2 13 ASP H 4.820 . 4.820 4.225 4.122 4.291 . 0 0 "[ . 1]" 1
27 2 12 GLN H 2 12 GLN QG 4.050 . 4.050 2.557 2.442 2.659 . 0 0 "[ . 1]" 1
28 2 3 GLU H 2 3 GLU QG 4.160 . 4.160 2.797 1.650 3.745 . 0 0 "[ . 1]" 1
29 2 10 PHE HB2 2 11 LEU H 4.110 . 4.110 3.673 3.486 3.778 . 0 0 "[ . 1]" 1
30 2 7 VAL HB 2 8 ALA H 4.080 . 4.080 3.558 2.650 3.849 . 0 0 "[ . 1]" 1
31 2 12 GLN H 2 12 GLN QB 3.440 . 3.440 2.364 2.299 2.439 . 0 0 "[ . 1]" 1
32 2 12 GLN QB 2 13 ASP H 3.910 . 3.910 2.636 2.378 2.819 . 0 0 "[ . 1]" 1
33 2 14 GLN HE22 2 14 GLN HG3 4.070 . 4.070 3.710 3.480 4.061 . 0 0 "[ . 1]" 1
34 2 6 LEU HB3 2 7 VAL H 4.370 . 4.370 3.397 3.151 3.582 . 0 0 "[ . 1]" 1
35 2 11 LEU H 2 11 LEU HB3 3.560 . 3.560 3.119 2.315 3.264 . 0 0 "[ . 1]" 1
36 2 6 LEU H 2 6 LEU HB3 3.990 . 3.990 3.557 3.527 3.592 . 0 0 "[ . 1]" 1
37 2 10 PHE QD 2 11 LEU HB3 3.700 . 3.700 2.898 2.631 3.281 . 0 0 "[ . 1]" 1
38 2 11 LEU H 2 11 LEU HB2 3.840 . 3.840 3.510 2.489 3.640 . 0 0 "[ . 1]" 1
39 2 14 GLN H 2 14 GLN QB 3.860 . 3.860 2.326 2.141 2.421 . 0 0 "[ . 1]" 1
40 2 11 LEU HB2 2 12 GLN H 4.580 . 4.580 3.844 3.742 4.059 . 0 0 "[ . 1]" 1
41 2 6 LEU H 2 6 LEU HB2 3.830 . 3.830 2.418 2.245 2.618 . 0 0 "[ . 1]" 1
42 2 8 ALA MB 2 9 GLU H 3.860 . 3.860 2.409 2.259 2.739 . 0 0 "[ . 1]" 1
43 2 8 ALA H 2 8 ALA MB 3.340 . 3.340 2.189 2.169 2.238 . 0 0 "[ . 1]" 1
44 2 11 LEU H 2 11 LEU HG 4.070 . 4.070 3.751 3.645 4.273 0.203 10 0 "[ . 1]" 1
45 2 11 LEU HG 2 12 GLN H 4.770 . 4.770 4.606 4.086 4.750 . 0 0 "[ . 1]" 1
46 2 1 ALA MB 2 2 SER H 4.370 . 4.370 2.707 1.905 3.647 . 0 0 "[ . 1]" 1
47 2 7 VAL H 2 7 VAL QG 3.760 . 3.760 2.457 2.236 2.815 . 0 0 "[ . 1]" 1
48 2 6 LEU H 2 6 LEU HG 4.460 . 4.460 2.813 2.104 3.861 . 0 0 "[ . 1]" 1
49 2 7 VAL QG 2 8 ALA H . . 4.500 1.964 1.832 2.489 . 0 0 "[ . 1]" 1
50 2 10 PHE QE 2 11 LEU MD1 3.890 . 3.890 2.938 2.646 3.025 . 0 0 "[ . 1]" 1
51 2 10 PHE QD 2 11 LEU MD1 3.410 . 3.410 1.758 1.621 2.728 . 0 0 "[ . 1]" 1
52 2 6 LEU H 2 6 LEU QD 4.230 . 4.230 2.563 2.258 2.992 . 0 0 "[ . 1]" 1
53 2 5 GLU H 2 6 LEU QD 5.090 . 5.090 4.221 3.889 4.389 . 0 0 "[ . 1]" 1
54 2 15 ASN H 2 15 ASN HB2 4.160 . 4.160 2.808 2.546 3.606 . 0 0 "[ . 1]" 1
55 2 10 PHE HA 2 10 PHE QD . . 3.470 2.865 2.603 3.069 . 0 0 "[ . 1]" 1
56 2 11 LEU HB3 2 11 LEU MD1 3.240 . 3.240 2.242 2.136 2.872 . 0 0 "[ . 1]" 1
57 2 6 LEU HA 2 9 GLU H 4.330 . 4.330 3.715 3.322 4.059 . 0 0 "[ . 1]" 1
58 2 11 LEU HA 2 11 LEU MD1 3.950 . 3.950 3.255 2.772 3.328 . 0 0 "[ . 1]" 1
59 2 6 LEU QD 2 7 VAL H 5.140 . 5.140 3.908 3.720 4.068 . 0 0 "[ . 1]" 1
60 2 11 LEU HB2 2 11 LEU MD2 3.540 . 3.540 2.555 2.492 2.815 . 0 0 "[ . 1]" 1
61 2 7 VAL HA 2 10 PHE HB3 4.450 . 4.450 2.450 2.242 2.848 . 0 0 "[ . 1]" 1
62 2 7 VAL QG 2 8 ALA MB 4.130 . 4.130 2.620 2.612 2.631 . 0 0 "[ . 1]" 1
63 2 4 ASP HA 2 7 VAL QG 4.230 . 4.230 2.056 1.654 2.967 . 0 0 "[ . 1]" 1
64 2 5 GLU H 2 6 LEU HG 5.240 . 5.240 4.627 4.129 5.307 0.067 1 0 "[ . 1]" 1
65 2 5 GLU H 2 6 LEU HB2 5.100 . 5.100 4.504 4.321 4.641 . 0 0 "[ . 1]" 1
66 2 11 LEU HA 2 14 GLN QB 3.820 . 3.820 2.508 2.001 3.432 . 0 0 "[ . 1]" 1
67 2 6 LEU HA 2 6 LEU HG 4.000 . 4.000 2.841 2.210 3.507 . 0 0 "[ . 1]" 1
68 2 6 LEU HA 2 6 LEU QD 3.230 . 3.230 2.355 1.992 2.765 . 0 0 "[ . 1]" 1
69 2 6 LEU HA 2 9 GLU QB 4.040 . 4.040 2.780 2.346 3.178 . 0 0 "[ . 1]" 1
70 2 11 LEU HA 2 11 LEU MD2 4.310 . 4.310 3.510 3.464 3.766 . 0 0 "[ . 1]" 1
71 2 8 ALA HA 2 11 LEU MD2 4.100 . 4.100 2.279 1.991 3.555 . 0 0 "[ . 1]" 1
72 2 9 GLU HA 2 9 GLU QG 3.810 . 3.810 2.435 2.375 2.497 . 0 0 "[ . 1]" 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 16
_Distance_constraint_stats_list.Viol_count 89
_Distance_constraint_stats_list.Viol_total 50.306
_Distance_constraint_stats_list.Viol_max 0.144
_Distance_constraint_stats_list.Viol_rms 0.0398
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0314
_Distance_constraint_stats_list.Viol_average_violations_only 0.0565
_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
2 3 GLU 0.426 0.089 3 0 "[ . 1]"
2 4 ASP 0.707 0.110 3 0 "[ . 1]"
2 5 GLU 0.685 0.115 2 0 "[ . 1]"
2 6 LEU 0.099 0.033 7 0 "[ . 1]"
2 7 VAL 1.882 0.144 4 0 "[ . 1]"
2 8 ALA 1.433 0.134 2 0 "[ . 1]"
2 9 GLU 1.092 0.115 2 0 "[ . 1]"
2 10 PHE 0.624 0.143 10 0 "[ . 1]"
2 11 LEU 1.456 0.144 4 0 "[ . 1]"
2 12 GLN 0.726 0.134 2 0 "[ . 1]"
2 13 ASP 0.407 0.103 2 0 "[ . 1]"
2 14 GLN 0.525 0.143 10 0 "[ . 1]"
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 2 3 GLU O 2 7 VAL H 1.900 . 2.000 1.782 1.711 1.863 0.089 3 0 "[ . 1]" 2
2 2 3 GLU O 2 7 VAL N 2.850 2.700 3.000 2.750 2.649 2.834 0.051 6 0 "[ . 1]" 2
3 2 4 ASP O 2 8 ALA H 1.900 . 2.000 2.039 1.931 2.110 0.110 3 0 "[ . 1]" 2
4 2 4 ASP O 2 8 ALA N 2.850 2.700 3.000 2.986 2.876 3.050 0.050 3 0 "[ . 1]" 2
5 2 5 GLU O 2 9 GLU H 1.900 . 2.000 2.027 1.869 2.115 0.115 2 0 "[ . 1]" 2
6 2 5 GLU O 2 9 GLU N 2.850 2.700 3.000 2.980 2.830 3.089 0.089 2 0 "[ . 1]" 2
7 2 6 LEU O 2 10 PHE H 1.900 . 2.000 1.844 1.789 1.911 0.011 4 0 "[ . 1]" 2
8 2 6 LEU O 2 10 PHE N 2.850 2.700 3.000 2.722 2.667 2.781 0.033 7 0 "[ . 1]" 2
9 2 7 VAL O 2 11 LEU H 1.900 . 2.000 2.088 1.938 2.144 0.144 4 0 "[ . 1]" 2
10 2 7 VAL O 2 11 LEU N 2.850 2.700 3.000 3.042 2.905 3.102 0.102 4 0 "[ . 1]" 2
11 2 8 ALA O 2 12 GLN H 1.900 . 2.000 2.063 1.929 2.134 0.134 2 0 "[ . 1]" 2
12 2 8 ALA O 2 12 GLN N 2.850 2.700 3.000 2.960 2.800 3.028 0.028 2 0 "[ . 1]" 2
13 2 9 GLU O 2 13 ASP H 1.900 . 2.000 2.036 1.954 2.103 0.103 2 0 "[ . 1]" 2
14 2 9 GLU O 2 13 ASP N 2.850 2.700 3.000 2.926 2.827 3.001 0.001 2 0 "[ . 1]" 2
15 2 10 PHE O 2 14 GLN H 1.900 . 2.000 1.997 1.862 2.143 0.143 10 0 "[ . 1]" 2
16 2 10 PHE O 2 14 GLN N 2.850 2.700 3.000 2.919 2.780 3.106 0.106 10 0 "[ . 1]" 2
stop_
save_
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