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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643334 |
6rqs   |
34400 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6rqs
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 117
_Distance_constraint_stats_list.Viol_count 163
_Distance_constraint_stats_list.Viol_total 370.312
_Distance_constraint_stats_list.Viol_max 1.156
_Distance_constraint_stats_list.Viol_rms 0.1148
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0317
_Distance_constraint_stats_list.Viol_average_violations_only 0.2272
_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 3 TRP 2.011 0.432 5 0 "[ . 1]"
1 4 ARG 19.089 1.156 9 10 [**-*****+*]
1 5 ARG 3.644 0.280 3 0 "[ . 1]"
1 6 TRP 2.628 0.280 3 0 "[ . 1]"
1 7 TRP 4.782 1.156 9 4 "[ - * +*]"
1 8 ARG 0.550 0.072 10 0 "[ . 1]"
1 9 ARG 1.425 0.130 5 0 "[ . 1]"
1 10 TRP 0.000 0.000 . 0 "[ . 1]"
1 11 TRP 0.012 0.009 4 0 "[ . 1]"
1 12 ARG 0.000 0.000 . 0 "[ . 1]"
1 13 ARG 0.893 0.118 8 0 "[ . 1]"
1 14 TRP 1.531 0.319 8 0 "[ . 1]"
1 15 ARG 11.167 0.839 3 5 "[* +-.** 1]"
1 16 ARG 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 1 3 TRP H 1 3 TRP HA 2.600 . 3.500 2.919 2.887 2.956 . 0 0 "[ . 1]" 1
2 1 3 TRP H 1 3 TRP QB 2.200 . 2.800 2.531 2.304 2.737 . 0 0 "[ . 1]" 1
3 1 3 TRP H 1 4 ARG H 2.800 . 3.800 3.414 2.193 4.232 0.432 5 0 "[ . 1]" 1
4 1 3 TRP HA 1 3 TRP QB 2.300 . 2.900 2.324 2.179 2.439 . 0 0 "[ . 1]" 1
5 1 3 TRP HA 1 4 ARG H 3.100 . 4.300 2.586 2.114 3.072 . 0 0 "[ . 1]" 1
6 1 3 TRP HA 1 6 TRP H 3.100 . 4.300 3.945 3.314 4.458 0.158 5 0 "[ . 1]" 1
7 1 3 TRP QB 1 4 ARG H 2.800 . 3.800 3.771 3.501 4.040 0.240 4 0 "[ . 1]" 1
8 1 3 TRP QB 1 4 ARG H 3.000 . 4.100 2.310 2.177 2.556 . 0 0 "[ . 1]" 1
9 1 4 ARG H 1 4 ARG HA 2.700 . 3.600 2.805 2.769 2.843 . 0 0 "[ . 1]" 1
10 1 4 ARG H 1 4 ARG HB2 2.800 . 3.800 3.264 2.487 3.591 . 0 0 "[ . 1]" 1
11 1 4 ARG H 1 4 ARG HB2 2.600 . 3.500 2.985 2.446 3.202 . 0 0 "[ . 1]" 1
12 1 4 ARG H 1 4 ARG HB3 2.600 . 6.000 3.057 2.373 3.618 . 0 0 "[ . 1]" 1
13 1 4 ARG H 1 4 ARG HB3 2.100 . 2.700 1.905 1.834 1.978 . 0 0 "[ . 1]" 1
14 1 4 ARG H 1 4 ARG QG 2.800 . 3.800 2.022 1.666 3.316 0.134 6 0 "[ . 1]" 1
15 1 4 ARG H 1 4 ARG QG 2.700 . 3.600 1.834 1.628 2.181 0.172 3 0 "[ . 1]" 1
16 1 4 ARG HA 1 4 ARG HB2 2.600 . 3.400 2.229 2.118 2.345 . 0 0 "[ . 1]" 1
17 1 4 ARG HA 1 4 ARG HB3 2.000 . 2.500 2.362 2.267 2.515 0.015 1 0 "[ . 1]" 1
18 1 4 ARG HA 1 4 ARG HB3 2.200 . 2.800 2.281 2.206 2.398 . 0 0 "[ . 1]" 1
19 1 4 ARG HA 1 4 ARG QD 2.300 . 3.000 3.699 3.427 3.833 0.833 4 9 [-**+*****1] 1
20 1 4 ARG HA 1 4 ARG QG 2.400 . 3.100 3.128 2.330 3.458 0.358 1 0 "[ . 1]" 1
21 1 4 ARG HA 1 5 ARG H 2.600 . 3.400 3.466 3.447 3.498 0.098 4 0 "[ . 1]" 1
22 1 4 ARG HA 1 7 TRP H 3.200 . 4.500 3.774 3.525 4.057 . 0 0 "[ . 1]" 1
23 1 4 ARG HA 1 7 TRP QB 2.400 . 3.100 3.576 3.076 4.256 1.156 9 4 "[ - * +*]" 1
24 1 4 ARG HB2 1 4 ARG HE 3.100 . 4.300 4.243 2.359 4.652 0.352 1 0 "[ . 1]" 1
25 1 4 ARG HB3 1 4 ARG HE 3.600 . 5.200 4.351 2.998 4.682 . 0 0 "[ . 1]" 1
26 1 4 ARG QD 1 4 ARG HE 2.600 . 3.500 2.452 2.306 2.499 . 0 0 "[ . 1]" 1
27 1 4 ARG HE 1 4 ARG QG 3.100 . 4.300 2.327 2.221 2.562 . 0 0 "[ . 1]" 1
28 1 5 ARG H 1 5 ARG HA 2.400 . 3.100 2.836 2.802 2.856 . 0 0 "[ . 1]" 1
29 1 5 ARG H 1 5 ARG QB 2.100 . 2.600 2.659 2.594 2.736 0.136 8 0 "[ . 1]" 1
30 1 5 ARG H 1 5 ARG QB 2.300 . 3.000 1.933 1.868 2.024 . 0 0 "[ . 1]" 1
31 1 5 ARG H 1 6 TRP H 2.500 . 3.300 2.575 2.521 2.639 . 0 0 "[ . 1]" 1
32 1 5 ARG HA 1 5 ARG QB 2.200 . 2.800 2.047 2.041 2.058 . 0 0 "[ . 1]" 1
33 1 5 ARG HA 1 6 TRP H 2.900 . 3.900 3.489 3.475 3.513 . 0 0 "[ . 1]" 1
34 1 5 ARG HA 1 9 ARG H 3.000 . 6.000 3.696 3.570 3.848 . 0 0 "[ . 1]" 1
35 1 5 ARG QB 1 6 TRP H 2.500 . 3.300 3.538 3.482 3.580 0.280 3 0 "[ . 1]" 1
36 1 6 TRP H 1 6 TRP HA 2.500 . 3.300 2.802 2.783 2.831 . 0 0 "[ . 1]" 1
37 1 6 TRP H 1 6 TRP QB 2.100 . 2.700 2.332 2.222 2.437 . 0 0 "[ . 1]" 1
38 1 6 TRP H 1 7 TRP H 2.600 . 3.400 2.638 2.475 2.718 . 0 0 "[ . 1]" 1
39 1 6 TRP HA 1 6 TRP QB 2.300 . 2.900 2.403 2.346 2.426 . 0 0 "[ . 1]" 1
40 1 6 TRP HA 1 8 ARG H 2.900 . 3.900 3.056 2.992 3.137 . 0 0 "[ . 1]" 1
41 1 6 TRP HA 1 7 TRP QB 2.900 . 6.000 5.140 5.050 5.306 . 0 0 "[ . 1]" 1
42 1 6 TRP HA 1 9 ARG H 3.000 . 4.100 3.161 3.008 3.418 . 0 0 "[ . 1]" 1
43 1 6 TRP QB 1 7 TRP H 2.500 . 3.300 2.852 2.753 2.910 . 0 0 "[ . 1]" 1
44 1 7 TRP H 1 7 TRP HA 2.900 . 3.900 2.786 2.772 2.801 . 0 0 "[ . 1]" 1
45 1 7 TRP H 1 7 TRP QB 2.500 . 3.300 2.265 2.195 2.407 . 0 0 "[ . 1]" 1
46 1 7 TRP H 1 8 ARG H 2.900 . 3.900 2.854 2.787 2.946 . 0 0 "[ . 1]" 1
47 1 7 TRP HA 1 7 TRP QB 3.000 . 3.800 2.348 2.294 2.418 . 0 0 "[ . 1]" 1
48 1 7 TRP HA 1 8 ARG H 3.300 . 4.600 3.562 3.551 3.579 . 0 0 "[ . 1]" 1
49 1 7 TRP QB 1 8 ARG H 2.600 . 3.500 2.343 2.204 2.636 . 0 0 "[ . 1]" 1
50 1 8 ARG H 1 8 ARG HA 2.200 . 2.800 2.855 2.828 2.872 0.072 10 0 "[ . 1]" 1
51 1 8 ARG H 1 9 ARG H 2.400 . 3.100 2.323 2.294 2.414 . 0 0 "[ . 1]" 1
52 1 8 ARG HA 1 9 ARG H 2.800 . 3.800 3.478 3.461 3.512 . 0 0 "[ . 1]" 1
53 1 8 ARG HA 1 11 TRP H 3.300 . 4.600 3.323 3.088 3.570 . 0 0 "[ . 1]" 1
54 1 8 ARG HA 1 11 TRP HB2 3.100 . 4.300 2.864 2.211 3.598 . 0 0 "[ . 1]" 1
55 1 9 ARG H 1 9 ARG HA 2.500 . 3.300 2.745 2.732 2.763 . 0 0 "[ . 1]" 1
56 1 9 ARG H 1 9 ARG HB3 2.000 . 2.500 2.471 2.335 2.629 0.129 8 0 "[ . 1]" 1
57 1 9 ARG H 1 9 ARG HB3 2.400 . 3.100 1.882 1.851 1.919 . 0 0 "[ . 1]" 1
58 1 9 ARG HA 1 9 ARG HB2 2.800 . 3.800 2.428 2.354 2.480 . 0 0 "[ . 1]" 1
59 1 9 ARG HA 1 9 ARG HB3 2.300 . 2.900 3.022 3.009 3.030 0.130 5 0 "[ . 1]" 1
60 1 9 ARG HA 1 10 TRP H 3.100 . 4.300 3.569 3.548 3.595 . 0 0 "[ . 1]" 1
61 1 9 ARG HA 1 13 ARG H 3.700 . 5.400 4.174 3.939 4.488 . 0 0 "[ . 1]" 1
62 1 10 TRP H 1 10 TRP HA 2.600 . 3.500 2.827 2.816 2.848 . 0 0 "[ . 1]" 1
63 1 10 TRP H 1 10 TRP QB 2.400 . 3.100 2.520 2.353 2.614 . 0 0 "[ . 1]" 1
64 1 10 TRP H 1 11 TRP H 2.700 . 3.600 2.624 2.540 2.716 . 0 0 "[ . 1]" 1
65 1 10 TRP H 1 13 ARG H 2.600 . 3.500 2.869 2.799 2.946 . 0 0 "[ . 1]" 1
66 1 10 TRP HA 1 10 TRP QB 2.500 . 3.300 2.269 2.169 2.414 . 0 0 "[ . 1]" 1
67 1 10 TRP HA 1 11 TRP H 3.800 . 5.600 3.513 3.491 3.556 . 0 0 "[ . 1]" 1
68 1 10 TRP HA 1 13 ARG H 3.300 . 4.700 3.331 3.157 3.446 . 0 0 "[ . 1]" 1
69 1 10 TRP HA 1 13 ARG QB 3.000 . 4.100 2.449 2.352 2.657 . 0 0 "[ . 1]" 1
70 1 10 TRP HA 1 13 ARG QB 2.800 . 3.800 2.416 2.328 2.604 . 0 0 "[ . 1]" 1
71 1 10 TRP QB 1 11 TRP H 2.900 . 3.900 2.289 2.178 2.466 . 0 0 "[ . 1]" 1
72 1 11 TRP H 1 11 TRP HA 2.900 . 3.900 2.827 2.801 2.855 . 0 0 "[ . 1]" 1
73 1 11 TRP H 1 11 TRP HB2 3.100 . 4.300 2.414 2.279 2.526 . 0 0 "[ . 1]" 1
74 1 11 TRP H 1 11 TRP HB3 2.700 . 3.600 3.075 2.493 3.609 0.009 4 0 "[ . 1]" 1
75 1 11 TRP H 1 12 ARG H 3.300 . 4.600 2.644 2.502 2.782 . 0 0 "[ . 1]" 1
76 1 11 TRP HA 1 11 TRP HB2 2.600 . 3.400 2.750 2.453 3.008 . 0 0 "[ . 1]" 1
77 1 11 TRP HA 1 11 TRP HB3 2.400 . 3.100 2.785 2.453 3.027 . 0 0 "[ . 1]" 1
78 1 11 TRP HA 1 12 ARG H 3.100 . 4.300 3.533 3.508 3.551 . 0 0 "[ . 1]" 1
79 1 11 TRP HA 1 14 TRP H 3.300 . 4.600 3.805 3.571 4.197 . 0 0 "[ . 1]" 1
80 1 11 TRP HA 1 15 ARG H 3.500 . 5.000 4.147 3.828 4.490 . 0 0 "[ . 1]" 1
81 1 11 TRP HB2 1 12 ARG H 3.100 . 4.300 3.138 2.366 3.833 . 0 0 "[ . 1]" 1
82 1 12 ARG H 1 12 ARG HB2 3.300 . 4.600 2.944 2.862 3.061 . 0 0 "[ . 1]" 1
83 1 12 ARG HA 1 12 ARG HB3 2.400 . 3.100 2.876 2.808 2.922 . 0 0 "[ . 1]" 1
84 1 12 ARG HA 1 15 ARG H 3.100 . 6.000 3.843 3.690 3.984 . 0 0 "[ . 1]" 1
85 1 13 ARG H 1 13 ARG HA 2.500 . 3.300 2.789 2.766 2.802 . 0 0 "[ . 1]" 1
86 1 13 ARG H 1 13 ARG QB 2.100 . 2.600 2.090 2.037 2.123 . 0 0 "[ . 1]" 1
87 1 13 ARG HA 1 13 ARG QB 1.900 . 2.400 2.489 2.467 2.518 0.118 8 0 "[ . 1]" 1
88 1 14 TRP H 1 14 TRP HA 2.600 . 3.500 2.824 2.809 2.851 . 0 0 "[ . 1]" 1
89 1 14 TRP H 1 14 TRP HB2 2.500 . 3.300 2.579 2.255 3.619 0.319 8 0 "[ . 1]" 1
90 1 14 TRP H 1 14 TRP HB3 2.500 . 3.300 2.969 2.397 3.608 0.308 9 0 "[ . 1]" 1
91 1 14 TRP HA 1 14 TRP HB2 2.700 . 3.600 2.680 2.384 3.019 . 0 0 "[ . 1]" 1
92 1 14 TRP HA 1 14 TRP HB3 2.600 . 3.500 2.765 2.423 3.023 . 0 0 "[ . 1]" 1
93 1 14 TRP HA 1 15 ARG H 2.600 . 3.500 3.508 3.495 3.527 0.027 7 0 "[ . 1]" 1
94 1 14 TRP HB2 1 15 ARG H 2.800 . 3.800 3.292 2.760 3.716 . 0 0 "[ . 1]" 1
95 1 14 TRP HB3 1 15 ARG H 3.000 . 4.200 3.349 2.788 4.070 . 0 0 "[ . 1]" 1
96 1 15 ARG H 1 15 ARG HA 2.400 . 3.100 2.849 2.822 2.865 . 0 0 "[ . 1]" 1
97 1 15 ARG H 1 15 ARG HB2 2.600 . 3.500 2.367 2.159 2.672 . 0 0 "[ . 1]" 1
98 1 15 ARG H 1 15 ARG HB3 2.500 . 3.300 3.305 2.301 3.613 0.313 5 0 "[ . 1]" 1
99 1 15 ARG H 1 15 ARG QD 2.600 . 3.500 4.021 3.719 4.339 0.839 3 5 "[* +-.** 1]" 1
100 1 15 ARG H 1 15 ARG QG 2.600 . 3.500 2.963 2.399 3.896 0.396 7 0 "[ . 1]" 1
101 1 15 ARG H 1 16 ARG H 2.600 . 3.400 2.751 2.698 2.799 . 0 0 "[ . 1]" 1
102 1 15 ARG HA 1 15 ARG HB2 2.500 . 3.300 2.868 2.379 3.016 . 0 0 "[ . 1]" 1
103 1 15 ARG HA 1 15 ARG HB3 2.400 . 3.100 2.679 2.506 3.015 . 0 0 "[ . 1]" 1
104 1 15 ARG HA 1 15 ARG QD 2.800 . 3.700 3.222 1.894 4.150 0.450 10 0 "[ . 1]" 1
105 1 15 ARG HA 1 15 ARG HE 3.400 . 4.900 4.452 3.524 5.097 0.197 7 0 "[ . 1]" 1
106 1 15 ARG HA 1 15 ARG QG 2.600 . 3.400 2.533 2.184 3.036 . 0 0 "[ . 1]" 1
107 1 15 ARG HA 1 16 ARG H 2.700 . 3.600 3.577 3.561 3.596 . 0 0 "[ . 1]" 1
108 1 15 ARG HB2 1 15 ARG HE 3.800 . 5.600 3.917 2.865 4.481 . 0 0 "[ . 1]" 1
109 1 15 ARG HB3 1 15 ARG QD 2.700 . 3.600 2.809 2.327 3.298 . 0 0 "[ . 1]" 1
110 1 15 ARG HB3 1 15 ARG HE 3.400 . 4.800 3.253 2.003 4.746 . 0 0 "[ . 1]" 1
111 1 15 ARG QD 1 15 ARG HE 2.600 . 3.500 2.417 2.262 2.493 . 0 0 "[ . 1]" 1
112 1 15 ARG QD 1 15 ARG QG 2.200 . 2.800 2.034 1.981 2.095 . 0 0 "[ . 1]" 1
113 1 15 ARG HE 1 15 ARG QG 2.600 . 3.500 2.531 2.265 3.198 . 0 0 "[ . 1]" 1
114 1 15 ARG QG 1 16 ARG H 3.800 . 5.600 3.933 2.906 4.293 . 0 0 "[ . 1]" 1
115 1 16 ARG H 1 16 ARG HA 2.600 . 3.400 2.860 2.853 2.869 . 0 0 "[ . 1]" 1
116 1 16 ARG H 1 16 ARG QB 2.500 . 3.300 2.260 2.201 2.293 . 0 0 "[ . 1]" 1
117 1 16 ARG HA 1 16 ARG QB 2.400 . 3.100 2.411 2.375 2.441 . 0 0 "[ . 1]" 1
stop_
save_
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