NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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394484 |
1r9u   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1r9u
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 71
_Distance_constraint_stats_list.Viol_count 643
_Distance_constraint_stats_list.Viol_total 9005.375
_Distance_constraint_stats_list.Viol_max 3.380
_Distance_constraint_stats_list.Viol_rms 0.5587
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2202
_Distance_constraint_stats_list.Viol_average_violations_only 0.5836
_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 TRP 57.474 3.380 16 24 [***************+*******-]
1 3 ILE 32.644 1.683 22 15 "[*** . **1****** *2 +*-]"
1 4 GLN 4.077 0.119 8 0 "[ . 1 . 2 ]"
1 6 ILE 83.706 3.380 16 24 [***************+*******-]
1 7 THR 18.822 1.263 11 15 "[** *** *-1+ *.***** *]"
1 8 ABA 1.698 0.110 17 0 "[ . 1 . 2 ]"
1 9 LEU 34.540 1.066 18 24 [*****************+-*****]
1 10 ABA 7.066 0.349 22 0 "[ . 1 . 2 ]"
1 11 HYP 24.138 1.248 18 24 [*****************+-*****]
1 12 GLN 179.342 3.041 12 24 [***********+******-*****]
1 13 ABA 7.886 0.349 22 0 "[ . 1 . 2 ]"
1 14 HYP 29.414 1.248 18 24 [*****************+****-*]
1 15 ABA 9.813 0.482 14 0 "[ . 1 . 2 ]"
1 16 PRO 190.648 3.041 12 24 [***********+****-*******]
1 17 PHL 58.953 2.406 23 24 [**********************+*]
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 TRP H 1 2 TRP HD1 . . 4.720 3.551 2.168 4.797 0.077 8 0 "[ . 1 . 2 ]" 1
2 1 2 TRP H 1 3 ILE H . . 3.330 2.570 2.449 2.732 . 0 0 "[ . 1 . 2 ]" 1
3 1 2 TRP HA 1 2 TRP HE3 . . 5.500 3.862 2.140 5.086 . 0 0 "[ . 1 . 2 ]" 1
4 1 2 TRP HA 1 3 ILE H . . 3.580 3.593 3.535 3.624 0.044 7 0 "[ . 1 . 2 ]" 1
5 1 2 TRP QB 1 3 ILE H . . 4.860 3.016 2.560 3.686 . 0 0 "[ . 1 . 2 ]" 1
6 1 2 TRP QB 1 6 ILE MD . . 7.400 3.823 2.726 5.364 . 0 0 "[ . 1 . 2 ]" 1
7 1 2 TRP QB 1 6 ILE QG . . 3.000 5.089 3.870 6.380 3.380 16 24 [***************+*******-] 1
8 1 2 TRP HE3 1 3 ILE HA . . 5.500 4.294 2.708 5.577 0.077 16 0 "[ . 1 . 2 ]" 1
9 1 2 TRP HE3 1 6 ILE MD . . 6.190 3.260 2.137 5.021 . 0 0 "[ . 1 . 2 ]" 1
10 1 2 TRP HZ3 1 6 ILE MD . . 6.530 3.722 2.381 5.252 . 0 0 "[ . 1 . 2 ]" 1
11 1 2 TRP O 1 6 ILE H . . 1.800 1.954 1.848 2.247 0.447 20 0 "[ . 1 . 2 ]" 1
12 1 2 TRP O 1 6 ILE N . . 2.800 2.889 2.780 3.182 0.382 20 0 "[ . 1 . 2 ]" 1
13 1 3 ILE H 1 3 ILE HB . . 2.960 2.287 2.089 2.581 . 0 0 "[ . 1 . 2 ]" 1
14 1 3 ILE H 1 4 GLN H . . 3.170 2.517 2.393 2.648 . 0 0 "[ . 1 . 2 ]" 1
15 1 3 ILE HA 1 3 ILE HG13 . . 3.000 3.239 2.916 3.603 0.603 15 10 "[ -* . *1****+ 2 **]" 1
16 1 3 ILE HA 1 4 GLN H . . 3.450 3.549 3.529 3.569 0.119 8 0 "[ . 1 . 2 ]" 1
17 1 3 ILE HA 1 6 ILE H . . 3.640 3.381 3.257 3.564 . 0 0 "[ . 1 . 2 ]" 1
18 1 3 ILE HA 1 6 ILE HB . . 3.480 2.856 2.412 3.534 0.054 1 0 "[ . 1 . 2 ]" 1
19 1 3 ILE HA 1 6 ILE MD . . 5.100 3.245 2.329 4.145 . 0 0 "[ . 1 . 2 ]" 1
20 1 3 ILE HA 1 6 ILE QG . . 5.450 4.414 3.798 5.016 . 0 0 "[ . 1 . 2 ]" 1
21 1 3 ILE HA 1 6 ILE MG . . 4.420 3.157 2.049 3.712 . 0 0 "[ . 1 . 2 ]" 1
22 1 3 ILE MD 1 4 GLN HA . . 6.530 4.939 3.098 5.393 . 0 0 "[ . 1 . 2 ]" 1
23 1 3 ILE MD 1 6 ILE HB . . 3.000 3.550 2.672 4.683 1.683 22 11 "[** . **1 ** .* *2 +*-]" 1
24 1 3 ILE MD 1 7 THR HG1 . . 6.530 3.153 2.145 3.920 . 0 0 "[ . 1 . 2 ]" 1
25 1 3 ILE O 1 7 THR H . . 1.800 2.004 1.828 2.360 0.560 2 5 "[*+ . -1 .* *2 ]" 1
26 1 3 ILE O 1 7 THR N . . 2.800 2.934 2.797 3.221 0.421 2 0 "[ . 1 . 2 ]" 1
27 1 4 GLN H 1 4 GLN HB2 . . 3.080 2.205 2.145 2.271 . 0 0 "[ . 1 . 2 ]" 1
28 1 4 GLN H 1 4 GLN HB3 . . 3.860 3.482 3.438 3.520 . 0 0 "[ . 1 . 2 ]" 1
29 1 4 GLN HA 1 4 GLN HB3 . . 2.990 2.667 2.617 2.718 . 0 0 "[ . 1 . 2 ]" 1
30 1 4 GLN HA 1 4 GLN QG . . 3.710 2.268 2.229 2.313 . 0 0 "[ . 1 . 2 ]" 1
31 1 4 GLN HA 1 7 THR H . . 3.610 3.330 3.174 3.478 . 0 0 "[ . 1 . 2 ]" 1
32 1 4 GLN HA 1 7 THR HB . . 2.870 2.544 2.326 2.747 . 0 0 "[ . 1 . 2 ]" 1
33 1 4 GLN HA 1 7 THR HG1 . . 5.500 3.411 2.924 3.842 . 0 0 "[ . 1 . 2 ]" 1
34 1 4 GLN O 1 8 ABA N . . 2.800 2.871 2.821 2.910 0.110 17 0 "[ . 1 . 2 ]" 1
35 1 6 ILE H 1 6 ILE HA . . 2.770 2.821 2.787 2.856 0.086 13 0 "[ . 1 . 2 ]" 1
36 1 6 ILE H 1 6 ILE HB . . 2.680 2.200 2.040 2.328 . 0 0 "[ . 1 . 2 ]" 1
37 1 6 ILE HA 1 9 LEU H . . 4.170 3.421 3.217 3.632 . 0 0 "[ . 1 . 2 ]" 1
38 1 6 ILE HA 1 9 LEU QB . . 3.210 2.915 2.643 3.158 . 0 0 "[ . 1 . 2 ]" 1
39 1 6 ILE HB 1 9 LEU H . . 5.500 5.591 5.581 5.608 0.108 14 0 "[ . 1 . 2 ]" 1
40 1 6 ILE MG 1 7 THR HA . . 6.530 2.984 2.777 3.247 . 0 0 "[ . 1 . 2 ]" 1
41 1 6 ILE MG 1 7 THR HG1 . . 3.000 3.256 2.408 4.263 1.263 11 10 "[ *-* * 1+ *. ** * *]" 1
42 1 6 ILE O 1 10 ABA N . . 2.800 2.728 2.713 2.751 . 0 0 "[ . 1 . 2 ]" 1
43 1 7 THR H 1 7 THR HA . . 2.930 2.798 2.763 2.843 . 0 0 "[ . 1 . 2 ]" 1
44 1 7 THR H 1 7 THR HB . . 2.800 2.324 2.243 2.460 . 0 0 "[ . 1 . 2 ]" 1
45 1 7 THR H 1 7 THR HG1 . . 4.350 2.505 2.149 3.203 . 0 0 "[ . 1 . 2 ]" 1
46 1 7 THR H 1 9 LEU H . . 5.500 4.118 3.954 4.267 . 0 0 "[ . 1 . 2 ]" 1
47 1 7 THR HA 1 7 THR HB . . 3.020 3.061 3.056 3.066 0.046 14 0 "[ . 1 . 2 ]" 1
48 1 7 THR HA 1 9 LEU H . . 5.500 4.270 4.220 4.329 . 0 0 "[ . 1 . 2 ]" 1
49 1 9 LEU H 1 9 LEU HA . . 2.930 2.898 2.892 2.907 . 0 0 "[ . 1 . 2 ]" 1
50 1 9 LEU H 1 9 LEU QB . . 2.710 2.320 2.294 2.344 . 0 0 "[ . 1 . 2 ]" 1
51 1 9 LEU H 1 9 LEU HG . . 4.040 2.688 2.621 2.768 . 0 0 "[ . 1 . 2 ]" 1
52 1 9 LEU HA 1 12 GLN H . . 4.110 3.610 3.496 3.762 . 0 0 "[ . 1 . 2 ]" 1
53 1 9 LEU HA 1 12 GLN QB . . 3.920 2.903 2.745 3.154 . 0 0 "[ . 1 . 2 ]" 1
54 1 9 LEU HA 1 12 GLN QG . . 6.380 3.378 2.878 4.284 . 0 0 "[ . 1 . 2 ]" 1
55 1 9 LEU QB 1 12 GLN QB . . 3.000 3.696 3.509 4.066 1.066 18 24 [*****************+-*****] 1
56 1 9 LEU MD2 1 12 GLN QB . . 3.000 3.330 3.144 3.578 0.578 12 3 "[ -. 1 + . * 2 ]" 1
57 1 9 LEU O 1 12 GLN H . . 1.800 2.001 1.933 2.128 0.328 18 0 "[ . 1 . 2 ]" 1
58 1 9 LEU O 1 12 GLN N . . 2.800 2.886 2.818 3.039 0.239 18 0 "[ . 1 . 2 ]" 1
59 1 9 LEU O 1 13 ABA N . . 3.100 3.107 3.045 3.292 0.192 4 0 "[ . 1 . 2 ]" 1
60 1 10 ABA O 1 13 ABA N . . 3.100 3.394 3.092 3.449 0.349 22 0 "[ . 1 . 2 ]" 1
61 1 11 HYP HA 1 14 HYP HG . . 3.000 4.002 3.766 4.248 1.248 18 24 [*****************+-*****] 1
62 1 11 HYP HB2 1 12 GLN H . . 3.830 3.825 3.788 3.853 0.023 10 0 "[ . 1 . 2 ]" 1
63 1 12 GLN H 1 12 GLN HA . . 2.840 2.875 2.864 2.897 0.057 18 0 "[ . 1 . 2 ]" 1
64 1 12 GLN H 1 12 GLN QB . . 2.900 2.378 2.183 2.468 . 0 0 "[ . 1 . 2 ]" 1
65 1 12 GLN HA 1 16 PRO QD . . 3.000 4.413 4.082 4.702 1.702 12 24 [***********+****-*******] 1
66 1 12 GLN HA 1 16 PRO QG . . 3.000 5.783 5.247 6.041 3.041 12 24 [***********+****-*******] 1
67 1 12 GLN QB 1 16 PRO QD . . 3.000 4.515 4.182 4.646 1.646 11 24 [**********+******-******] 1
68 1 12 GLN O 1 15 ABA N . . 2.800 3.209 3.073 3.282 0.482 14 0 "[ . 1 . 2 ]" 1
69 1 14 HYP O 1 17 PHL N . . 2.800 3.024 2.831 3.331 0.531 12 2 "[ . 1 + . 2 - ]" 1
70 1 16 PRO QB 1 17 PHL HB2 . . 3.000 5.233 4.441 5.406 2.406 23 24 [*********************-+*] 1
71 1 16 PRO QD 1 17 PHL HB2 . . 5.500 3.897 3.772 3.961 . 0 0 "[ . 1 . 2 ]" 1
stop_
save_
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