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 |
|
|
537747 |
2ler   |
17726 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ler
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 110
_Distance_constraint_stats_list.Viol_count 798
_Distance_constraint_stats_list.Viol_total 3527.644
_Distance_constraint_stats_list.Viol_max 0.936
_Distance_constraint_stats_list.Viol_rms 0.1748
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0802
_Distance_constraint_stats_list.Viol_average_violations_only 0.2210
_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 SER 1.354 0.170 7 0 "[ . 1 . 2]"
1 2 CYS 3.934 0.185 9 0 "[ . 1 . 2]"
1 3 SER 5.422 0.177 6 0 "[ . 1 . 2]"
1 4 CYS 11.959 0.346 12 0 "[ . 1 . 2]"
1 5 LYS 25.436 0.796 2 1 "[ + . 1 . 2]"
1 6 ARG 17.584 0.601 18 20 [********-********+**]
1 7 ASN 7.504 0.354 10 0 "[ . 1 . 2]"
1 8 PHE 49.867 0.758 6 20 [*****+***-**********]
1 9 LEU 76.078 0.936 18 20 [*-***************+**]
1 10 CYS 9.105 0.223 12 0 "[ . 1 . 2]"
1 11 CYS 9.116 0.271 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 SER HB2 1 2 CYS H . 3.500 4.000 3.723 3.462 4.018 0.038 2 0 "[ . 1 . 2]" 1
2 1 1 SER HB3 1 2 CYS H 2.700 2.400 3.200 2.534 2.332 2.955 0.068 17 0 "[ . 1 . 2]" 1
3 1 1 SER HB3 1 11 CYS HA 3.800 3.000 4.200 4.166 3.355 4.370 0.170 7 0 "[ . 1 . 2]" 1
4 1 2 CYS H 1 2 CYS HA 3.000 2.400 3.600 2.849 2.741 2.884 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS H 1 2 CYS HB2 3.400 2.700 4.100 3.546 3.274 3.644 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS H 1 2 CYS HB3 3.600 3.000 4.300 2.988 2.860 3.384 0.140 16 0 "[ . 1 . 2]" 1
7 1 2 CYS HA 1 2 CYS HB2 2.900 2.300 3.500 2.649 2.566 2.918 . 0 0 "[ . 1 . 2]" 1
8 1 2 CYS HA 1 2 CYS HB3 3.100 2.500 3.700 2.382 2.315 2.415 0.185 9 0 "[ . 1 . 2]" 1
9 1 2 CYS HA 1 3 SER H 2.600 2.100 3.100 2.480 2.295 2.732 . 0 0 "[ . 1 . 2]" 1
10 1 2 CYS HB3 1 3 SER H 3.700 3.200 4.400 3.475 3.147 3.685 0.053 12 0 "[ . 1 . 2]" 1
11 1 3 SER H 1 3 SER HA . 2.600 3.200 2.777 2.734 2.820 . 0 0 "[ . 1 . 2]" 1
12 1 3 SER H 1 3 SER HB2 3.100 2.500 3.500 3.432 2.610 3.561 0.061 10 0 "[ . 1 . 2]" 1
13 1 3 SER H 1 3 SER HB3 3.000 2.500 3.600 2.848 2.649 3.626 0.026 9 0 "[ . 1 . 2]" 1
14 1 3 SER HA 1 3 SER HB2 . 2.800 3.100 2.723 2.634 3.097 0.166 4 0 "[ . 1 . 2]" 1
15 1 3 SER HA 1 3 SER HB3 2.700 2.500 3.200 2.412 2.339 2.472 0.161 8 0 "[ . 1 . 2]" 1
16 1 3 SER HA 1 4 CYS H 3.100 2.100 4.100 2.118 2.061 2.264 0.039 5 0 "[ . 1 . 2]" 1
17 1 3 SER HB2 1 4 CYS H 4.200 3.400 5.000 3.891 3.645 4.172 . 0 0 "[ . 1 . 2]" 1
18 1 3 SER HB2 1 5 LYS HB2 3.400 2.800 4.100 3.912 3.343 4.253 0.153 2 0 "[ . 1 . 2]" 1
19 1 3 SER HB2 1 6 ARG QG 3.400 3.400 3.800 3.500 3.223 3.652 0.177 6 0 "[ . 1 . 2]" 1
20 1 3 SER HB3 1 4 CYS H 3.800 3.000 4.400 4.214 3.185 4.453 0.053 13 0 "[ . 1 . 2]" 1
21 1 4 CYS H 1 4 CYS HB2 2.600 2.300 3.100 2.314 2.178 2.425 0.122 12 0 "[ . 1 . 2]" 1
22 1 4 CYS H 1 4 CYS HB3 2.600 2.400 3.100 2.797 2.524 3.446 0.346 12 0 "[ . 1 . 2]" 1
23 1 4 CYS HA 1 4 CYS HB2 3.000 2.400 3.400 2.642 2.533 3.064 . 0 0 "[ . 1 . 2]" 1
24 1 4 CYS HA 1 4 CYS HB3 3.200 2.600 3.800 3.022 2.621 3.090 . 0 0 "[ . 1 . 2]" 1
25 1 4 CYS HA 1 5 LYS H . 3.600 4.000 3.504 3.462 3.552 0.138 14 0 "[ . 1 . 2]" 1
26 1 4 CYS HA 1 7 ASN H . 4.100 4.700 4.003 3.923 4.082 0.177 7 0 "[ . 1 . 2]" 1
27 1 4 CYS HA 1 10 CYS H 4.400 3.500 5.300 3.932 3.411 4.942 0.089 14 0 "[ . 1 . 2]" 1
28 1 4 CYS HA 1 10 CYS HB2 4.200 3.400 4.600 4.442 3.272 4.741 0.141 3 0 "[ . 1 . 2]" 1
29 1 4 CYS HA 1 11 CYS H . 4.700 5.300 4.615 4.516 4.686 0.184 7 0 "[ . 1 . 2]" 1
30 1 4 CYS HB2 1 5 LYS H 3.100 2.700 3.700 3.823 3.245 3.954 0.254 20 0 "[ . 1 . 2]" 1
31 1 4 CYS HB3 1 5 LYS H 3.800 3.100 4.600 3.095 2.977 3.782 0.123 20 0 "[ . 1 . 2]" 1
32 1 5 LYS H 1 5 LYS HB2 3.000 . 4.000 2.257 2.092 2.402 . 0 0 "[ . 1 . 2]" 1
33 1 5 LYS H 1 5 LYS HB3 3.000 . 4.000 3.516 3.408 3.586 . 0 0 "[ . 1 . 2]" 1
34 1 5 LYS H 1 5 LYS QE 4.500 3.600 5.400 4.413 3.069 4.723 0.531 2 1 "[ + . 1 . 2]" 1
35 1 5 LYS H 1 5 LYS QG . 3.600 4.400 3.533 3.336 3.627 0.264 7 0 "[ . 1 . 2]" 1
36 1 5 LYS H 1 5 LYS QZ . 4.200 5.200 4.102 3.404 4.484 0.796 2 1 "[ + . 1 . 2]" 1
37 1 5 LYS HA 1 5 LYS QE 4.200 3.400 5.000 4.154 3.761 4.493 . 0 0 "[ . 1 . 2]" 1
38 1 5 LYS HA 1 5 LYS QG 3.800 3.000 3.800 2.537 2.481 2.575 0.519 2 1 "[ + . 1 . 2]" 1
39 1 5 LYS HA 1 5 LYS QZ 5.500 4.400 6.600 4.610 4.247 5.132 0.153 1 0 "[ . 1 . 2]" 1
40 1 5 LYS HB2 1 5 LYS QG 2.200 . 2.600 2.341 2.307 2.426 . 0 0 "[ . 1 . 2]" 1
41 1 5 LYS HB3 1 5 LYS QG 2.600 2.100 2.800 2.126 2.114 2.156 . 0 0 "[ . 1 . 2]" 1
42 1 5 LYS QE 1 5 LYS QZ 2.500 2.100 3.000 1.867 1.846 1.884 0.254 5 0 "[ . 1 . 2]" 1
43 1 6 ARG H 1 6 ARG HA 3.100 2.600 3.700 2.877 2.844 2.902 . 0 0 "[ . 1 . 2]" 1
44 1 6 ARG H 1 6 ARG HB3 4.200 3.400 5.000 3.480 3.440 3.525 . 0 0 "[ . 1 . 2]" 1
45 1 6 ARG H 1 6 ARG QD 2.900 2.300 3.500 3.267 3.143 3.377 . 0 0 "[ . 1 . 2]" 1
46 1 6 ARG H 1 6 ARG QG 3.600 3.300 4.000 2.737 2.699 2.793 0.601 18 20 [********-********+**] 1
47 1 6 ARG HA 1 6 ARG HB2 3.600 2.900 4.300 3.050 3.026 3.064 . 0 0 "[ . 1 . 2]" 1
48 1 6 ARG HA 1 6 ARG QD 4.200 3.600 5.000 4.118 4.063 4.170 . 0 0 "[ . 1 . 2]" 1
49 1 6 ARG HA 1 6 ARG QG 2.900 2.600 3.500 2.294 2.205 2.389 0.395 19 0 "[ . 1 . 2]" 1
50 1 6 ARG HA 1 7 ASN H 4.300 3.400 4.400 3.504 3.462 3.572 . 0 0 "[ . 1 . 2]" 1
51 1 6 ARG HB2 1 6 ARG QD 2.400 . 2.800 2.220 2.136 2.274 . 0 0 "[ . 1 . 2]" 1
52 1 6 ARG HB2 1 6 ARG QG 2.100 2.100 2.500 2.489 2.475 2.499 . 0 0 "[ . 1 . 2]" 1
53 1 6 ARG HB3 1 6 ARG QD 2.400 . 2.900 2.646 2.552 2.712 . 0 0 "[ . 1 . 2]" 1
54 1 6 ARG HB3 1 6 ARG QG 2.200 . 2.600 2.111 2.088 2.154 . 0 0 "[ . 1 . 2]" 1
55 1 6 ARG QG 1 7 ASN H 3.900 3.600 4.600 3.933 3.802 4.083 . 0 0 "[ . 1 . 2]" 1
56 1 7 ASN H 1 7 ASN HA 3.200 2.600 3.800 2.883 2.837 2.912 . 0 0 "[ . 1 . 2]" 1
57 1 7 ASN H 1 7 ASN HB2 3.600 3.000 4.300 2.846 2.806 2.895 0.194 3 0 "[ . 1 . 2]" 1
58 1 7 ASN H 1 7 ASN HB3 3.400 2.700 4.100 3.669 2.668 3.796 0.032 10 0 "[ . 1 . 2]" 1
59 1 7 ASN H 1 10 CYS HB2 5.200 4.200 5.400 4.741 4.322 5.196 . 0 0 "[ . 1 . 2]" 1
60 1 7 ASN H 1 10 CYS HB3 5.200 4.200 6.100 4.931 4.275 6.178 0.078 12 0 "[ . 1 . 2]" 1
61 1 7 ASN HA 1 7 ASN HB2 . 3.000 3.600 3.039 2.646 3.079 0.354 10 0 "[ . 1 . 2]" 1
62 1 7 ASN HA 1 7 ASN HB3 3.000 2.400 3.100 2.397 2.335 3.090 0.065 2 0 "[ . 1 . 2]" 1
63 1 7 ASN HB2 1 8 PHE H 5.300 4.200 5.800 4.449 4.321 4.526 . 0 0 "[ . 1 . 2]" 1
64 1 7 ASN HB3 1 8 PHE H 4.700 3.800 5.600 3.957 3.705 4.242 0.095 19 0 "[ . 1 . 2]" 1
65 1 7 ASN HB3 1 9 LEU H 4.200 3.400 5.000 3.706 3.347 4.122 0.053 19 0 "[ . 1 . 2]" 1
66 1 7 ASN HB3 1 10 CYS H . 4.000 4.600 3.976 3.859 4.192 0.141 10 0 "[ . 1 . 2]" 1
67 1 8 PHE H 1 8 PHE HA 2.700 2.200 3.200 2.776 2.742 2.817 . 0 0 "[ . 1 . 2]" 1
68 1 8 PHE H 1 8 PHE HB2 3.200 2.600 3.700 3.561 3.523 3.624 . 0 0 "[ . 1 . 2]" 1
69 1 8 PHE H 1 8 PHE HB3 3.300 2.600 3.700 2.638 2.578 2.767 0.022 11 0 "[ . 1 . 2]" 1
70 1 8 PHE H 1 8 PHE QD 3.300 3.000 4.000 2.536 2.435 2.824 0.565 11 9 "[ * * * -+ *.** *]" 1
71 1 8 PHE H 1 8 PHE QE 4.100 3.900 4.900 4.011 3.808 4.148 0.092 8 0 "[ . 1 . 2]" 1
72 1 8 PHE H 1 9 LEU H 3.500 2.800 4.200 2.787 2.755 2.829 0.045 18 0 "[ . 1 . 2]" 1
73 1 8 PHE H 1 9 LEU HA 5.000 4.000 6.000 5.337 5.296 5.387 . 0 0 "[ . 1 . 2]" 1
74 1 8 PHE H 1 10 CYS H 3.500 2.800 4.200 4.248 4.170 4.342 0.142 9 0 "[ . 1 . 2]" 1
75 1 8 PHE HA 1 8 PHE HB2 2.800 2.200 3.400 2.552 2.474 2.603 . 0 0 "[ . 1 . 2]" 1
76 1 8 PHE HA 1 8 PHE HB3 3.000 . 4.000 2.390 2.353 2.414 . 0 0 "[ . 1 . 2]" 1
77 1 8 PHE HA 1 9 LEU H 2.800 . 3.600 3.380 3.268 3.478 . 0 0 "[ . 1 . 2]" 1
78 1 8 PHE HA 1 9 LEU HA 3.600 2.600 4.600 4.564 4.503 4.624 0.024 9 0 "[ . 1 . 2]" 1
79 1 8 PHE HA 1 11 CYS H 4.600 3.700 5.500 4.531 3.689 5.286 0.011 12 0 "[ . 1 . 2]" 1
80 1 8 PHE HB2 1 8 PHE QD 3.600 2.900 3.600 2.540 2.479 2.661 0.421 17 0 "[ . 1 . 2]" 1
81 1 8 PHE HB2 1 9 LEU H 4.000 3.200 4.800 4.079 4.006 4.148 . 0 0 "[ . 1 . 2]" 1
82 1 8 PHE HB3 1 8 PHE QD 3.100 2.700 3.700 2.256 2.216 2.297 0.484 19 0 "[ . 1 . 2]" 1
83 1 8 PHE HB3 1 8 PHE QE 3.900 3.100 4.700 4.287 4.275 4.301 . 0 0 "[ . 1 . 2]" 1
84 1 8 PHE QD 1 9 LEU HG 4.800 3.800 5.800 3.100 3.042 3.160 0.758 6 20 [*-***+**************] 1
85 1 8 PHE QE 1 9 LEU QD 3.400 2.700 4.100 2.267 2.141 2.562 0.559 11 6 "[ - * **+ . * 2]" 1
86 1 9 LEU H 1 9 LEU QB . 3.300 3.500 2.876 2.862 2.895 0.438 9 0 "[ . 1 . 2]" 1
87 1 9 LEU H 1 9 LEU QD . 4.100 4.200 3.190 3.164 3.217 0.936 18 20 [*****************+*-] 1
88 1 9 LEU H 1 9 LEU HG 3.000 2.600 3.600 2.405 2.356 2.463 0.244 9 0 "[ . 1 . 2]" 1
89 1 9 LEU H 1 10 CYS H 3.000 2.400 3.600 2.546 2.393 2.683 0.007 10 0 "[ . 1 . 2]" 1
90 1 9 LEU HA 1 9 LEU QD 4.000 3.500 4.500 2.652 2.634 2.673 0.866 16 20 [**********-****+****] 1
91 1 9 LEU HA 1 9 LEU HG 3.700 3.000 4.400 3.423 3.365 3.463 . 0 0 "[ . 1 . 2]" 1
92 1 9 LEU HA 1 10 CYS H 3.600 2.900 4.300 3.237 3.080 3.379 . 0 0 "[ . 1 . 2]" 1
93 1 9 LEU HA 1 11 CYS H 4.600 3.700 4.900 3.669 3.529 4.318 0.171 12 0 "[ . 1 . 2]" 1
94 1 9 LEU QB 1 10 CYS H 3.800 3.000 4.600 3.567 3.346 3.721 . 0 0 "[ . 1 . 2]" 1
95 1 9 LEU MD1 1 9 LEU MD2 2.500 2.200 3.000 2.001 1.980 2.014 0.220 4 0 "[ . 1 . 2]" 1
96 1 9 LEU QD 1 9 LEU HG 1.900 . 2.300 1.889 1.877 1.897 . 0 0 "[ . 1 . 2]" 1
97 1 10 CYS H 1 10 CYS HA 3.700 3.000 4.400 2.901 2.839 2.919 0.161 17 0 "[ . 1 . 2]" 1
98 1 10 CYS H 1 10 CYS HB2 3.300 2.600 3.500 2.508 2.415 2.636 0.185 10 0 "[ . 1 . 2]" 1
99 1 10 CYS H 1 10 CYS HB3 3.500 2.800 4.100 2.862 2.679 3.674 0.121 2 0 "[ . 1 . 2]" 1
100 1 10 CYS H 1 11 CYS H 3.000 2.400 3.600 2.728 2.433 3.140 . 0 0 "[ . 1 . 2]" 1
101 1 10 CYS H 1 11 CYS HB3 5.300 4.200 6.400 5.987 5.346 6.401 0.001 14 0 "[ . 1 . 2]" 1
102 1 10 CYS HA 1 10 CYS HB2 2.700 2.300 3.200 2.624 2.489 3.068 . 0 0 "[ . 1 . 2]" 1
103 1 10 CYS HA 1 10 CYS HB3 3.200 2.600 3.600 2.984 2.475 3.069 0.125 9 0 "[ . 1 . 2]" 1
104 1 10 CYS HB2 1 11 CYS H . 4.000 4.700 4.329 3.777 4.619 0.223 12 0 "[ . 1 . 2]" 1
105 1 10 CYS HB3 1 11 CYS H 4.100 3.500 4.900 3.806 3.369 4.519 0.131 1 0 "[ . 1 . 2]" 1
106 1 11 CYS H 1 11 CYS HA . 2.600 3.200 2.863 2.768 2.921 . 0 0 "[ . 1 . 2]" 1
107 1 11 CYS H 1 11 CYS HB2 3.000 2.400 3.600 2.409 2.325 2.593 0.075 10 0 "[ . 1 . 2]" 1
108 1 11 CYS H 1 11 CYS HB3 3.700 3.000 4.400 3.562 3.492 3.614 . 0 0 "[ . 1 . 2]" 1
109 1 11 CYS HA 1 11 CYS HB2 3.300 2.600 4.000 3.058 3.025 3.080 . 0 0 "[ . 1 . 2]" 1
110 1 11 CYS HA 1 11 CYS HB3 3.500 2.800 4.200 2.618 2.529 2.749 0.271 2 0 "[ . 1 . 2]" 1
stop_
save_
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