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 |
|
|
481858 |
1i8e   |
5021 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1i8e
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 80
_Distance_constraint_stats_list.Viol_count 268
_Distance_constraint_stats_list.Viol_total 1360.615
_Distance_constraint_stats_list.Viol_max 2.340
_Distance_constraint_stats_list.Viol_rms 0.2741
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0756
_Distance_constraint_stats_list.Viol_average_violations_only 0.3385
_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 CYS 1.146 0.157 12 0 "[ . 1 .]"
1 3 TYR 37.236 2.340 11 15 [*****-****+****]
1 4 CYS 0.063 0.063 3 0 "[ . 1 .]"
1 5 SER 35.123 2.179 4 15 [***+****-******]
1 6 LEU 3.949 0.493 2 0 "[ . 1 .]"
1 7 ARG 30.576 1.350 3 15 [**+*****-******]
1 8 GLY 3.263 0.451 13 0 "[ . 1 .]"
1 9 ASP 8.830 0.346 4 0 "[ . 1 .]"
1 10 CYS 6.509 0.788 2 1 "[ + . 1 .]"
1 11 TYR 11.504 0.788 2 1 "[ + . 1 .]"
1 12 CYS 27.415 2.340 11 14 "[** **-****+****]"
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 CYS H 1 2 CYS QB 2.700 . 3.360 2.264 2.060 2.514 . 0 0 "[ . 1 .]" 1
2 1 2 CYS H 1 3 TYR H 5.000 . 5.000 3.755 2.855 4.642 . 0 0 "[ . 1 .]" 1
3 1 2 CYS H 1 12 CYS HA 5.000 . 5.000 4.594 3.817 5.067 0.067 6 0 "[ . 1 .]" 1
4 1 2 CYS HA 1 3 TYR H 2.700 . 2.700 2.563 2.219 2.783 0.083 8 0 "[ . 1 .]" 1
5 1 2 CYS HA 1 3 TYR QD 5.000 . 7.130 5.049 3.263 5.941 . 0 0 "[ . 1 .]" 1
6 1 2 CYS HA 1 12 CYS QB 3.300 . 4.180 3.617 2.454 4.273 0.093 11 0 "[ . 1 .]" 1
7 1 2 CYS QB 1 3 TYR H 3.300 . 4.180 3.582 2.024 3.938 . 0 0 "[ . 1 .]" 1
8 1 2 CYS QB 1 12 CYS HA 3.300 . 4.180 3.655 2.701 4.337 0.157 12 0 "[ . 1 .]" 1
9 1 3 TYR H 1 3 TYR QB 3.300 . 3.960 2.575 2.282 2.652 . 0 0 "[ . 1 .]" 1
10 1 3 TYR H 1 3 TYR QD 5.000 . 6.890 3.946 3.014 4.416 . 0 0 "[ . 1 .]" 1
11 1 3 TYR H 1 4 CYS H 5.000 . 5.000 4.273 2.992 4.455 . 0 0 "[ . 1 .]" 1
12 1 3 TYR H 1 12 CYS HA 2.700 . 2.700 4.330 2.216 5.040 2.340 11 14 "[** **-****+****]" 1
13 1 3 TYR HA 1 3 TYR QD 3.300 . 4.180 2.580 2.266 2.966 . 0 0 "[ . 1 .]" 1
14 1 3 TYR HA 1 3 TYR QE . . 4.410 4.328 4.130 4.512 0.102 4 0 "[ . 1 .]" 1
15 1 3 TYR HA 1 4 CYS H 2.700 . 2.700 2.419 2.178 2.763 0.063 3 0 "[ . 1 .]" 1
16 1 3 TYR QB 1 4 CYS H 3.300 . 4.180 3.091 2.079 3.897 . 0 0 "[ . 1 .]" 1
17 1 3 TYR QD 1 4 CYS HA 5.000 . 7.130 5.085 3.859 6.023 . 0 0 "[ . 1 .]" 1
18 1 3 TYR QE 1 5 SER HA 5.000 . 7.130 6.512 2.813 9.309 2.179 4 8 "[ **+.* *-* *]" 1
19 1 4 CYS H 1 4 CYS QB 3.300 . 3.960 2.180 2.057 2.475 . 0 0 "[ . 1 .]" 1
20 1 4 CYS HA 1 5 SER H 2.700 . 2.700 2.336 2.262 2.398 . 0 0 "[ . 1 .]" 1
21 1 4 CYS HA 1 5 SER QB 5.000 . 5.880 4.462 4.185 4.816 . 0 0 "[ . 1 .]" 1
22 1 4 CYS QB 1 5 SER HA 5.000 . 5.880 4.544 4.307 4.809 . 0 0 "[ . 1 .]" 1
23 1 5 SER H 1 5 SER HA 2.700 . 2.700 2.927 2.907 2.983 0.283 3 0 "[ . 1 .]" 1
24 1 5 SER H 1 7 ARG H 5.000 . 5.000 4.774 4.285 5.062 0.062 15 0 "[ . 1 .]" 1
25 1 5 SER H 1 8 GLY H 5.000 . 5.000 4.664 4.096 5.049 0.049 9 0 "[ . 1 .]" 1
26 1 5 SER HA 1 6 LEU H 2.700 . 2.700 2.663 2.265 2.778 0.078 3 0 "[ . 1 .]" 1
27 1 5 SER HA 1 6 LEU QB 5.000 . 5.880 4.447 4.272 4.715 . 0 0 "[ . 1 .]" 1
28 1 5 SER HA 1 6 LEU QD 5.000 . 7.310 3.956 2.444 4.433 . 0 0 "[ . 1 .]" 1
29 1 5 SER HA 1 6 LEU HG 5.000 . 5.000 3.888 3.324 4.830 . 0 0 "[ . 1 .]" 1
30 1 5 SER HA 1 7 ARG H 3.300 . 3.300 4.453 4.284 4.650 1.350 3 15 [**+*****-******] 1
31 1 5 SER HA 1 9 ASP H 5.000 . 5.000 5.146 5.064 5.273 0.273 4 0 "[ . 1 .]" 1
32 1 5 SER QB 1 6 LEU H 3.300 . 4.180 2.225 1.967 3.398 . 0 0 "[ . 1 .]" 1
33 1 5 SER QB 1 7 ARG H 3.300 . 4.180 2.655 2.430 3.310 . 0 0 "[ . 1 .]" 1
34 1 5 SER QB 1 9 ASP H 5.000 . 5.880 3.131 2.534 4.011 . 0 0 "[ . 1 .]" 1
35 1 6 LEU H 1 6 LEU QB 2.700 . 3.360 2.281 2.099 2.669 . 0 0 "[ . 1 .]" 1
36 1 6 LEU H 1 6 LEU HG 3.300 . 3.300 2.811 2.155 3.301 0.001 8 0 "[ . 1 .]" 1
37 1 6 LEU H 1 7 ARG H 3.300 . 4.180 2.530 2.188 3.675 . 0 0 "[ . 1 .]" 1
38 1 6 LEU H 1 7 ARG QB 3.300 . 4.180 4.225 3.757 4.673 0.493 2 0 "[ . 1 .]" 1
39 1 6 LEU HA 1 6 LEU QD 3.300 . 4.980 2.405 1.985 3.425 . 0 0 "[ . 1 .]" 1
40 1 6 LEU HA 1 6 LEU HG 3.300 . 3.300 2.654 2.281 3.500 0.200 11 0 "[ . 1 .]" 1
41 1 6 LEU HA 1 7 ARG H 3.300 . 3.300 3.276 2.485 3.523 0.223 3 0 "[ . 1 .]" 1
42 1 6 LEU HA 1 8 GLY H 6.000 2.800 6.000 4.038 3.518 5.301 . 0 0 "[ . 1 .]" 1
43 1 6 LEU QB 1 7 ARG H 5.000 . 5.880 3.372 2.841 3.983 . 0 0 "[ . 1 .]" 1
44 1 6 LEU QD 1 7 ARG H 5.000 . 7.310 4.260 3.223 4.550 . 0 0 "[ . 1 .]" 1
45 1 6 LEU QD 1 7 ARG HA 5.000 . 7.310 5.006 3.562 5.438 . 0 0 "[ . 1 .]" 1
46 1 7 ARG H 1 7 ARG HA 2.700 . 2.700 2.932 2.900 3.000 0.300 1 0 "[ . 1 .]" 1
47 1 7 ARG H 1 7 ARG QB 2.700 . 3.320 2.461 1.977 3.242 . 0 0 "[ . 1 .]" 1
48 1 7 ARG H 1 7 ARG QG 2.700 . 3.580 2.805 1.951 3.971 0.391 4 0 "[ . 1 .]" 1
49 1 7 ARG H 1 8 GLY H 2.700 . 2.700 2.408 1.909 2.772 0.072 14 0 "[ . 1 .]" 1
50 1 7 ARG HA 1 7 ARG QG 3.300 . 3.920 2.956 2.352 3.420 . 0 0 "[ . 1 .]" 1
51 1 7 ARG HA 1 8 GLY H 3.300 . 3.300 3.440 3.196 3.590 0.290 4 0 "[ . 1 .]" 1
52 1 7 ARG HA 1 9 ASP H 5.000 . 5.000 5.148 4.931 5.346 0.346 4 0 "[ . 1 .]" 1
53 1 7 ARG QB 1 7 ARG QD 3.300 . 5.060 2.465 2.072 2.854 . 0 0 "[ . 1 .]" 1
54 1 7 ARG QB 1 8 GLY H 3.300 . 4.180 3.199 1.943 4.027 . 0 0 "[ . 1 .]" 1
55 1 7 ARG QG 1 8 GLY H 3.300 . 4.180 3.504 2.346 4.631 0.451 13 0 "[ . 1 .]" 1
56 1 8 GLY H 1 9 ASP H 2.700 . 2.700 1.946 1.885 2.040 . 0 0 "[ . 1 .]" 1
57 1 8 GLY QA 1 9 ASP H 5.000 . 5.520 2.915 2.798 3.004 . 0 0 "[ . 1 .]" 1
58 1 9 ASP H 1 9 ASP HA 2.700 . 2.700 2.989 2.928 3.011 0.311 10 0 "[ . 1 .]" 1
59 1 9 ASP H 1 10 CYS H 5.000 . 5.000 4.552 4.380 4.673 . 0 0 "[ . 1 .]" 1
60 1 9 ASP HA 1 10 CYS H 2.700 . 2.700 2.362 2.239 2.710 0.010 2 0 "[ . 1 .]" 1
61 1 9 ASP HA 1 11 TYR H 5.000 . 5.000 4.098 3.979 4.282 . 0 0 "[ . 1 .]" 1
62 1 9 ASP QB 1 10 CYS H 2.700 . 3.580 3.030 2.647 3.475 . 0 0 "[ . 1 .]" 1
63 1 9 ASP QB 1 11 TYR H 5.000 . 5.880 3.940 3.411 4.398 . 0 0 "[ . 1 .]" 1
64 1 9 ASP QB 1 11 TYR QE 3.300 . 6.310 4.770 2.798 6.043 . 0 0 "[ . 1 .]" 1
65 1 10 CYS H 1 10 CYS QB 3.300 . 3.920 2.922 2.819 3.059 . 0 0 "[ . 1 .]" 1
66 1 10 CYS H 1 11 TYR H 5.000 . 5.000 1.927 1.816 2.165 . 0 0 "[ . 1 .]" 1
67 1 10 CYS HA 1 11 TYR H 2.700 . 2.700 2.934 2.629 3.488 0.788 2 1 "[ + . 1 .]" 1
68 1 10 CYS HA 1 11 TYR QD 3.300 . 5.430 4.299 4.014 4.751 . 0 0 "[ . 1 .]" 1
69 1 10 CYS HA 1 11 TYR QE 5.000 . 7.130 5.716 5.513 6.278 . 0 0 "[ . 1 .]" 1
70 1 10 CYS QB 1 11 TYR H 2.700 . 3.580 3.724 2.825 3.902 0.322 4 0 "[ . 1 .]" 1
71 1 11 TYR H 1 11 TYR HA 2.700 . 2.700 2.907 2.881 2.996 0.296 2 0 "[ . 1 .]" 1
72 1 11 TYR H 1 11 TYR QB 3.300 . 3.920 3.233 2.943 3.285 . 0 0 "[ . 1 .]" 1
73 1 11 TYR H 1 11 TYR QE 3.300 . 4.410 4.279 3.751 4.444 0.034 9 0 "[ . 1 .]" 1
74 1 11 TYR H 1 12 CYS H 5.000 . 5.000 4.272 3.542 4.484 . 0 0 "[ . 1 .]" 1
75 1 11 TYR HA 1 11 TYR QE 5.000 . 5.620 5.626 5.620 5.640 0.020 3 0 "[ . 1 .]" 1
76 1 11 TYR HA 1 12 CYS H 2.700 . 2.700 2.584 2.201 2.771 0.071 11 0 "[ . 1 .]" 1
77 1 11 TYR HA 1 12 CYS QB 3.300 . 4.180 4.200 3.947 4.563 0.383 5 0 "[ . 1 .]" 1
78 1 11 TYR QB 1 12 CYS H 3.300 . 4.180 2.431 1.985 3.935 . 0 0 "[ . 1 .]" 1
79 1 11 TYR QD 1 12 CYS HA 5.000 . 7.130 3.916 3.226 4.814 . 0 0 "[ . 1 .]" 1
80 1 12 CYS H 1 12 CYS QB 2.700 . 3.320 2.236 2.065 2.545 . 0 0 "[ . 1 .]" 1
stop_
save_
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