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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407867 |
1yl8   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1yl8
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 112
_Distance_constraint_stats_list.Viol_count 166
_Distance_constraint_stats_list.Viol_total 159.469
_Distance_constraint_stats_list.Viol_max 0.171
_Distance_constraint_stats_list.Viol_rms 0.0139
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0032
_Distance_constraint_stats_list.Viol_average_violations_only 0.0457
_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 0.311 0.036 17 0 "[ . 1 . 2 ]"
1 3 TYR 0.362 0.038 1 0 "[ . 1 . 2 ]"
1 4 DTR 1.938 0.108 20 0 "[ . 1 . 2 ]"
1 5 LYS 2.765 0.108 20 0 "[ . 1 . 2 ]"
1 6 THR 2.449 0.087 12 0 "[ . 1 . 2 ]"
1 7 CYS 4.045 0.171 16 0 "[ . 1 . 2 ]"
1 8 THR 3.316 0.171 16 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 2 CYS H 1 3 TYR H . . 4.600 3.447 2.411 4.079 . 0 0 "[ . 1 . 2 ]" 1
2 1 2 CYS H 1 3 TYR HA . . 7.000 4.174 3.896 4.729 . 0 0 "[ . 1 . 2 ]" 1
3 1 2 CYS H 1 3 TYR HB2 . . 6.700 4.428 3.814 5.383 . 0 0 "[ . 1 . 2 ]" 1
4 1 2 CYS H 1 3 TYR QB . . 5.890 4.246 3.577 5.095 . 0 0 "[ . 1 . 2 ]" 1
5 1 2 CYS H 1 3 TYR HB3 . . 6.700 5.475 4.327 6.294 . 0 0 "[ . 1 . 2 ]" 1
6 1 2 CYS HA 1 3 TYR H . . 3.100 2.305 2.239 2.355 . 0 0 "[ . 1 . 2 ]" 1
7 1 2 CYS HA 1 3 TYR HA . . 5.600 4.514 4.475 4.542 . 0 0 "[ . 1 . 2 ]" 1
8 1 2 CYS HA 1 3 TYR HB2 . . 5.300 4.659 4.446 4.868 . 0 0 "[ . 1 . 2 ]" 1
9 1 2 CYS HA 1 3 TYR QB . . 4.750 4.195 4.096 4.268 . 0 0 "[ . 1 . 2 ]" 1
10 1 2 CYS HA 1 3 TYR HB3 . . 5.300 4.780 4.617 4.997 . 0 0 "[ . 1 . 2 ]" 1
11 1 2 CYS HA 1 3 TYR QD . . 7.000 6.025 5.907 6.091 . 0 0 "[ . 1 . 2 ]" 1
12 1 2 CYS HA 1 6 THR H . . 5.000 4.978 4.602 5.036 0.036 17 0 "[ . 1 . 2 ]" 1
13 1 2 CYS HA 1 6 THR HB . . 5.600 4.696 4.520 5.052 . 0 0 "[ . 1 . 2 ]" 1
14 1 2 CYS HA 1 6 THR MG . . 3.500 2.082 1.982 2.212 . 0 0 "[ . 1 . 2 ]" 1
15 1 2 CYS QB 1 3 TYR H . . 5.100 3.842 3.507 3.906 . 0 0 "[ . 1 . 2 ]" 1
16 1 2 CYS QB 1 3 TYR HA . . 6.600 4.537 4.405 4.621 . 0 0 "[ . 1 . 2 ]" 1
17 1 2 CYS QB 1 6 THR H . . 5.500 3.869 3.290 4.200 . 0 0 "[ . 1 . 2 ]" 1
18 1 2 CYS QB 1 6 THR HB . . 7.000 4.653 4.045 4.967 . 0 0 "[ . 1 . 2 ]" 1
19 1 2 CYS QB 1 6 THR MG . . 7.000 1.982 1.746 2.121 . 0 0 "[ . 1 . 2 ]" 1
20 1 3 TYR H 1 3 TYR HB2 . . 4.100 2.536 2.352 2.704 . 0 0 "[ . 1 . 2 ]" 1
21 1 3 TYR H 1 3 TYR HB3 . . 4.100 2.498 2.350 2.666 . 0 0 "[ . 1 . 2 ]" 1
22 1 3 TYR H 1 3 TYR QE . . 7.000 6.249 6.216 6.268 . 0 0 "[ . 1 . 2 ]" 1
23 1 3 TYR HA 1 4 DTR HA . . 5.300 4.520 4.436 4.569 . 0 0 "[ . 1 . 2 ]" 1
24 1 3 TYR HA 1 4 DTR HD1 . . 6.400 6.375 6.109 6.438 0.038 1 0 "[ . 1 . 2 ]" 1
25 1 3 TYR QD 1 4 DTR HA . . 7.000 4.662 3.860 5.225 . 0 0 "[ . 1 . 2 ]" 1
26 1 4 DTR HA 1 4 DTR HD1 . . 6.700 4.223 2.052 4.671 . 0 0 "[ . 1 . 2 ]" 1
27 1 4 DTR HA 1 4 DTR HE3 . . 6.200 3.102 2.502 5.235 . 0 0 "[ . 1 . 2 ]" 1
28 1 4 DTR HA 1 5 LYS H . . 3.100 2.495 2.406 2.621 . 0 0 "[ . 1 . 2 ]" 1
29 1 4 DTR HA 1 5 LYS HA . . 5.100 4.578 4.506 4.646 . 0 0 "[ . 1 . 2 ]" 1
30 1 4 DTR HA 1 5 LYS QB . . 7.000 4.713 4.527 4.939 . 0 0 "[ . 1 . 2 ]" 1
31 1 4 DTR HA 1 5 LYS QD . . 6.300 3.897 3.805 4.051 . 0 0 "[ . 1 . 2 ]" 1
32 1 4 DTR HA 1 5 LYS QG . . 6.200 4.964 3.958 5.555 . 0 0 "[ . 1 . 2 ]" 1
33 1 4 DTR HA 1 5 LYS QZ . . 6.800 5.172 2.944 5.528 . 0 0 "[ . 1 . 2 ]" 1
34 1 4 DTR HA 1 6 THR H . . 3.400 3.261 3.004 3.417 0.017 21 0 "[ . 1 . 2 ]" 1
35 1 4 DTR HB2 1 5 LYS H . . 4.900 3.727 3.051 3.875 . 0 0 "[ . 1 . 2 ]" 1
36 1 4 DTR HB3 1 5 LYS H . . 4.900 3.731 3.624 3.917 . 0 0 "[ . 1 . 2 ]" 1
37 1 4 DTR HD1 1 5 LYS H . . 4.900 3.688 2.925 4.048 . 0 0 "[ . 1 . 2 ]" 1
38 1 4 DTR HD1 1 5 LYS HA . . 5.600 4.030 3.144 5.689 0.089 13 0 "[ . 1 . 2 ]" 1
39 1 4 DTR HD1 1 5 LYS QB . . 7.000 3.969 3.584 4.947 . 0 0 "[ . 1 . 2 ]" 1
40 1 4 DTR HD1 1 5 LYS QD . . 7.000 5.545 3.744 6.123 . 0 0 "[ . 1 . 2 ]" 1
41 1 4 DTR HD1 1 5 LYS QE . . 7.000 5.230 2.741 6.266 . 0 0 "[ . 1 . 2 ]" 1
42 1 4 DTR HD1 1 5 LYS QG . . 6.200 5.230 4.602 5.600 . 0 0 "[ . 1 . 2 ]" 1
43 1 4 DTR HE1 1 5 LYS H . . 7.000 4.278 4.048 4.487 . 0 0 "[ . 1 . 2 ]" 1
44 1 4 DTR HE1 1 5 LYS HA . . 7.000 4.795 3.849 6.963 . 0 0 "[ . 1 . 2 ]" 1
45 1 4 DTR HE1 1 5 LYS QD . . 7.000 5.574 4.262 5.966 . 0 0 "[ . 1 . 2 ]" 1
46 1 4 DTR HE1 1 5 LYS QE . . 7.000 4.741 2.377 5.965 . 0 0 "[ . 1 . 2 ]" 1
47 1 4 DTR HE1 1 5 LYS QG . . 6.600 4.566 3.898 5.516 . 0 0 "[ . 1 . 2 ]" 1
48 1 4 DTR HE1 1 5 LYS QZ . . 7.000 5.118 2.338 5.634 . 0 0 "[ . 1 . 2 ]" 1
49 1 4 DTR HE3 1 5 LYS H . . 4.800 3.194 2.915 4.287 . 0 0 "[ . 1 . 2 ]" 1
50 1 4 DTR HE3 1 5 LYS HA . . 5.700 5.694 4.918 5.808 0.108 20 0 "[ . 1 . 2 ]" 1
51 1 4 DTR HE3 1 5 LYS QD . . 7.000 4.497 4.113 6.250 . 0 0 "[ . 1 . 2 ]" 1
52 1 4 DTR HE3 1 5 LYS QG . . 7.000 4.721 3.281 6.237 . 0 0 "[ . 1 . 2 ]" 1
53 1 4 DTR HZ2 1 5 LYS QE . . 7.000 4.054 3.320 4.975 . 0 0 "[ . 1 . 2 ]" 1
54 1 4 DTR HZ2 1 5 LYS QG . . 7.000 4.105 3.285 5.879 . 0 0 "[ . 1 . 2 ]" 1
55 1 5 LYS H 1 5 LYS QD . . 6.200 2.405 2.274 2.579 . 0 0 "[ . 1 . 2 ]" 1
56 1 5 LYS H 1 5 LYS QE . . 7.000 2.565 1.934 2.938 . 0 0 "[ . 1 . 2 ]" 1
57 1 5 LYS H 1 6 THR H . . 3.300 2.938 2.838 3.077 . 0 0 "[ . 1 . 2 ]" 1
58 1 5 LYS H 1 6 THR HA . . 4.900 4.957 4.927 4.981 0.081 17 0 "[ . 1 . 2 ]" 1
59 1 5 LYS H 1 6 THR HB . . 5.600 4.776 4.571 5.032 . 0 0 "[ . 1 . 2 ]" 1
60 1 5 LYS H 1 6 THR MG . . 5.200 4.240 3.836 4.367 . 0 0 "[ . 1 . 2 ]" 1
61 1 5 LYS HA 1 6 THR HA . . 5.700 4.877 4.759 4.939 . 0 0 "[ . 1 . 2 ]" 1
62 1 5 LYS HA 1 6 THR HB . . 5.700 5.527 5.390 5.702 0.002 16 0 "[ . 1 . 2 ]" 1
63 1 5 LYS HA 1 6 THR MG . . 6.600 4.150 4.013 4.244 . 0 0 "[ . 1 . 2 ]" 1
64 1 5 LYS HA 1 7 CYS H . . 4.300 3.689 3.567 3.888 . 0 0 "[ . 1 . 2 ]" 1
65 1 5 LYS HA 1 8 THR MG . . 5.900 3.342 3.094 3.745 . 0 0 "[ . 1 . 2 ]" 1
66 1 5 LYS QB 1 6 THR H . . 7.000 3.992 3.933 4.047 . 0 0 "[ . 1 . 2 ]" 1
67 1 5 LYS QB 1 6 THR HA . . 7.000 4.816 4.560 4.999 . 0 0 "[ . 1 . 2 ]" 1
68 1 5 LYS QB 1 6 THR MG . . 7.000 5.051 4.882 5.121 . 0 0 "[ . 1 . 2 ]" 1
69 1 5 LYS QD 1 6 THR H . . 6.300 2.733 2.559 2.944 . 0 0 "[ . 1 . 2 ]" 1
70 1 5 LYS QD 1 6 THR HA . . 7.000 3.045 2.863 3.175 . 0 0 "[ . 1 . 2 ]" 1
71 1 5 LYS QD 1 6 THR HB . . 7.000 3.611 3.411 3.788 . 0 0 "[ . 1 . 2 ]" 1
72 1 5 LYS QD 1 6 THR MG . . 5.600 4.109 3.795 4.204 . 0 0 "[ . 1 . 2 ]" 1
73 1 5 LYS QG 1 6 THR H . . 6.700 4.099 3.942 4.350 . 0 0 "[ . 1 . 2 ]" 1
74 1 5 LYS QG 1 6 THR MG . . 7.000 5.198 5.011 5.262 . 0 0 "[ . 1 . 2 ]" 1
75 1 6 THR H 1 6 THR HB . . 4.000 2.423 2.224 2.758 . 0 0 "[ . 1 . 2 ]" 1
76 1 6 THR H 1 6 THR MG . . 3.900 1.964 1.768 2.074 . 0 0 "[ . 1 . 2 ]" 1
77 1 6 THR H 1 7 CYS H . . 3.800 2.857 2.565 3.015 . 0 0 "[ . 1 . 2 ]" 1
78 1 6 THR H 1 7 CYS HA . . 5.800 5.250 4.977 5.371 . 0 0 "[ . 1 . 2 ]" 1
79 1 6 THR H 1 7 CYS QB . . 7.880 5.418 5.219 5.542 . 0 0 "[ . 1 . 2 ]" 1
80 1 6 THR H 1 8 THR H . . 4.100 3.779 3.574 3.915 . 0 0 "[ . 1 . 2 ]" 1
81 1 6 THR H 1 8 THR MG . . 7.000 3.626 3.337 3.890 . 0 0 "[ . 1 . 2 ]" 1
82 1 6 THR HA 1 7 CYS H . . 3.600 3.578 3.535 3.613 0.013 14 0 "[ . 1 . 2 ]" 1
83 1 6 THR HA 1 7 CYS HA . . 5.600 4.430 4.385 4.526 . 0 0 "[ . 1 . 2 ]" 1
84 1 6 THR HA 1 7 CYS HB2 . . 6.900 6.173 6.093 6.337 . 0 0 "[ . 1 . 2 ]" 1
85 1 6 THR HA 1 7 CYS QB . . 6.090 4.792 4.702 4.912 . 0 0 "[ . 1 . 2 ]" 1
86 1 6 THR HA 1 7 CYS HB3 . . 6.900 4.993 4.891 5.116 . 0 0 "[ . 1 . 2 ]" 1
87 1 6 THR HA 1 8 THR H . . 4.400 4.384 4.324 4.440 0.040 14 0 "[ . 1 . 2 ]" 1
88 1 6 THR HA 1 8 THR MG . . 7.000 5.160 5.049 5.271 . 0 0 "[ . 1 . 2 ]" 1
89 1 6 THR HB 1 7 CYS H . . 4.100 4.134 4.079 4.187 0.087 12 0 "[ . 1 . 2 ]" 1
90 1 6 THR HB 1 7 CYS HA . . 7.000 5.988 5.934 6.005 . 0 0 "[ . 1 . 2 ]" 1
91 1 6 THR HB 1 8 THR H . . 5.800 5.590 5.491 5.719 . 0 0 "[ . 1 . 2 ]" 1
92 1 6 THR HB 1 8 THR MG . . 6.900 5.192 5.077 5.433 . 0 0 "[ . 1 . 2 ]" 1
93 1 6 THR MG 1 7 CYS H . . 3.300 2.123 2.013 2.245 . 0 0 "[ . 1 . 2 ]" 1
94 1 6 THR MG 1 7 CYS HA . . 5.300 4.296 4.173 4.452 . 0 0 "[ . 1 . 2 ]" 1
95 1 6 THR MG 1 7 CYS QB . . 7.880 3.494 3.123 4.312 . 0 0 "[ . 1 . 2 ]" 1
96 1 6 THR MG 1 8 THR H . . 4.500 3.821 3.801 3.834 . 0 0 "[ . 1 . 2 ]" 1
97 1 6 THR MG 1 8 THR MG . . 4.000 2.800 2.711 2.842 . 0 0 "[ . 1 . 2 ]" 1
98 1 7 CYS H 1 7 CYS QB . . 3.810 3.190 3.082 3.401 . 0 0 "[ . 1 . 2 ]" 1
99 1 7 CYS H 1 8 THR H . . 4.200 2.074 2.000 2.218 . 0 0 "[ . 1 . 2 ]" 1
100 1 7 CYS H 1 8 THR HB . . 4.700 4.776 4.745 4.871 0.171 16 0 "[ . 1 . 2 ]" 1
101 1 7 CYS H 1 8 THR MG . . 5.100 2.128 2.068 2.230 . 0 0 "[ . 1 . 2 ]" 1
102 1 7 CYS HA 1 8 THR H . . 3.300 2.865 2.633 2.976 . 0 0 "[ . 1 . 2 ]" 1
103 1 7 CYS HA 1 8 THR HA . . 6.200 4.487 4.303 4.572 . 0 0 "[ . 1 . 2 ]" 1
104 1 7 CYS HA 1 8 THR MG . . 5.400 4.050 4.003 4.110 . 0 0 "[ . 1 . 2 ]" 1
105 1 7 CYS QB 1 8 THR MG . . 6.510 3.796 3.640 4.046 . 0 0 "[ . 1 . 2 ]" 1
106 1 7 CYS HB2 1 8 THR H . . 4.500 4.516 4.423 4.547 0.047 13 0 "[ . 1 . 2 ]" 1
107 1 7 CYS HB2 1 8 THR MG . . 7.000 4.235 4.080 4.413 . 0 0 "[ . 1 . 2 ]" 1
108 1 7 CYS HB3 1 8 THR H . . 4.500 4.556 4.536 4.572 0.072 11 0 "[ . 1 . 2 ]" 1
109 1 7 CYS HB3 1 8 THR MG . . 7.000 4.297 4.091 4.769 . 0 0 "[ . 1 . 2 ]" 1
110 1 8 THR H 1 8 THR MG . . 4.000 2.613 2.506 2.715 . 0 0 "[ . 1 . 2 ]" 1
111 1 8 THR HA 1 8 THR HB . . 2.800 2.261 2.226 2.297 . 0 0 "[ . 1 . 2 ]" 1
112 1 8 THR HA 1 8 THR MG . . 3.400 2.704 2.608 2.800 . 0 0 "[ . 1 . 2 ]" 1
stop_
save_
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