NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
647692 |
6u7x   |
30671 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6u7x
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 29
_Distance_constraint_stats_list.Viol_total 19.069
_Distance_constraint_stats_list.Viol_max 0.110
_Distance_constraint_stats_list.Viol_rms 0.0057
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0329
_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 ARG 0.067 0.030 4 0 "[ . 1 . 2]"
1 3 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 TYR 0.313 0.069 6 0 "[ . 1 . 2]"
1 5 LYS 0.261 0.104 8 0 "[ . 1 . 2]"
1 6 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 LYS 0.313 0.110 1 0 "[ . 1 . 2]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 PRO 0.016 0.016 11 0 "[ . 1 . 2]"
1 10 ILE 0.313 0.069 6 0 "[ . 1 . 2]"
1 11 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ASP 0.000 0.000 . 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 ARG H 1 2 ARG HB2 2.900 . 4.000 2.886 2.487 3.336 . 0 0 "[ . 1 . 2]" 1
2 1 2 ARG H 1 2 ARG HG2 3.650 . 5.500 4.172 3.023 5.043 . 0 0 "[ . 1 . 2]" 1
3 1 2 ARG H 1 2 ARG HG3 3.650 . 5.500 3.833 2.287 4.830 . 0 0 "[ . 1 . 2]" 1
4 1 2 ARG H 1 2 ARG HB3 2.900 . 4.000 3.354 2.699 3.870 . 0 0 "[ . 1 . 2]" 1
5 1 2 ARG HB3 1 2 ARG HE 3.170 . 4.540 3.441 1.929 4.526 . 0 0 "[ . 1 . 2]" 1
6 1 2 ARG HB2 1 2 ARG HE 3.170 . 4.540 3.030 1.790 4.476 0.010 9 0 "[ . 1 . 2]" 1
7 1 2 ARG HA 1 3 ALA H 2.215 . 2.630 2.162 2.099 2.249 . 0 0 "[ . 1 . 2]" 1
8 1 4 TYR H 1 4 TYR HB3 2.990 . 4.180 3.635 3.557 3.737 . 0 0 "[ . 1 . 2]" 1
9 1 3 ALA HA 1 4 TYR H 2.375 . 2.950 2.110 2.062 2.173 . 0 0 "[ . 1 . 2]" 1
10 1 6 SER HA 1 7 LYS H 2.615 . 3.430 2.372 2.124 2.586 . 0 0 "[ . 1 . 2]" 1
11 1 8 PRO HA 1 9 PRO HD3 2.600 . 3.400 2.132 1.888 2.467 . 0 0 "[ . 1 . 2]" 1
12 1 8 PRO HA 1 9 PRO HD2 2.600 . 3.400 2.580 2.147 3.058 . 0 0 "[ . 1 . 2]" 1
13 1 9 PRO HA 1 10 ILE H 2.355 . 2.910 2.145 2.074 2.260 . 0 0 "[ . 1 . 2]" 1
14 1 10 ILE H 1 10 ILE HB 2.915 . 4.030 2.697 2.434 3.355 . 0 0 "[ . 1 . 2]" 1
15 1 10 ILE HA 1 11 ALA H 2.260 . 2.720 2.185 2.092 2.264 . 0 0 "[ . 1 . 2]" 1
16 1 12 PHE H 1 12 PHE HB2 2.590 . 3.380 2.521 2.367 2.625 . 0 0 "[ . 1 . 2]" 1
17 1 11 ALA HA 1 12 PHE H 2.390 . 2.980 2.095 1.996 2.237 . 0 0 "[ . 1 . 2]" 1
18 1 12 PHE HA 1 13 PRO HD2 2.700 . 3.600 2.395 1.976 2.796 . 0 0 "[ . 1 . 2]" 1
19 1 12 PHE HA 1 13 PRO HD3 2.700 . 3.600 2.171 1.893 2.555 . 0 0 "[ . 1 . 2]" 1
20 1 4 TYR H 1 11 ALA HA 3.110 . 4.420 3.321 3.082 3.609 . 0 0 "[ . 1 . 2]" 1
21 1 3 ALA HA 1 12 PHE H 3.200 . 4.600 3.512 3.332 3.665 . 0 0 "[ . 1 . 2]" 1
22 1 4 TYR HA 1 5 LYS H 2.650 . 3.500 2.159 2.066 2.309 . 0 0 "[ . 1 . 2]" 1
23 1 4 TYR H 1 4 TYR HB2 2.990 . 4.180 2.433 2.295 2.608 . 0 0 "[ . 1 . 2]" 1
24 1 12 PHE HA 1 12 PHE QD 3.235 . 4.670 2.882 2.055 3.165 . 0 0 "[ . 1 . 2]" 1
25 1 2 ARG HB2 1 12 PHE QD 3.350 . 4.900 3.152 2.059 4.646 . 0 0 "[ . 1 . 2]" 1
26 1 12 PHE HB3 1 14 ASP H 2.905 . 4.010 2.907 2.508 3.717 . 0 0 "[ . 1 . 2]" 1
27 1 12 PHE HB2 1 14 ASP H 3.030 . 4.260 3.484 3.314 3.938 . 0 0 "[ . 1 . 2]" 1
28 1 2 ARG H 1 12 PHE HB2 3.010 . 4.220 3.151 2.711 3.790 . 0 0 "[ . 1 . 2]" 1
29 1 9 PRO HB3 1 10 ILE H 3.215 . 4.630 4.115 3.743 4.340 . 0 0 "[ . 1 . 2]" 1
30 1 9 PRO HB2 1 10 ILE H 3.215 . 4.630 3.956 3.559 4.201 . 0 0 "[ . 1 . 2]" 1
31 1 2 ARG H 1 12 PHE H 3.125 . 4.450 3.069 2.847 3.568 . 0 0 "[ . 1 . 2]" 1
32 1 4 TYR H 1 10 ILE H 3.005 . 4.210 3.487 3.078 3.901 . 0 0 "[ . 1 . 2]" 1
33 1 5 LYS H 1 6 SER H 2.995 . 4.190 2.791 2.143 3.844 . 0 0 "[ . 1 . 2]" 1
34 1 4 TYR H 1 4 TYR QD 3.025 . 4.250 2.659 2.321 2.983 . 0 0 "[ . 1 . 2]" 1
35 1 12 PHE H 1 12 PHE QD 3.035 . 4.270 2.722 2.345 3.407 . 0 0 "[ . 1 . 2]" 1
36 1 10 ILE HB 1 11 ALA H 3.335 . 4.870 4.210 4.072 4.404 . 0 0 "[ . 1 . 2]" 1
37 1 10 ILE MG 1 11 ALA H 3.225 . 4.650 3.242 2.529 4.121 . 0 0 "[ . 1 . 2]" 1
38 1 4 TYR QD 1 10 ILE MG 3.315 . 4.830 2.708 2.013 3.789 . 0 0 "[ . 1 . 2]" 1
39 1 2 ARG HB3 1 12 PHE QD 3.350 . 4.900 2.844 2.115 3.497 . 0 0 "[ . 1 . 2]" 1
40 1 3 ALA HA 1 11 ALA HA 2.865 . 3.930 2.190 2.080 2.284 . 0 0 "[ . 1 . 2]" 1
41 1 7 LYS H 1 7 LYS HB2 2.985 . 4.170 2.744 2.308 3.724 . 0 0 "[ . 1 . 2]" 1
42 1 7 LYS H 1 7 LYS HB3 2.985 . 4.170 3.398 2.398 3.723 . 0 0 "[ . 1 . 2]" 1
43 1 10 ILE H 1 10 ILE MG 3.185 . 4.570 3.186 1.953 3.839 . 0 0 "[ . 1 . 2]" 1
44 1 6 SER H 1 7 LYS H 3.280 . 4.760 4.434 4.221 4.618 . 0 0 "[ . 1 . 2]" 1
45 1 10 ILE HA 1 10 ILE MG 2.920 . 4.040 2.721 2.404 3.251 . 0 0 "[ . 1 . 2]" 1
46 1 10 ILE HA 1 10 ILE MD 3.050 . 4.300 2.810 2.060 3.896 . 0 0 "[ . 1 . 2]" 1
47 1 10 ILE HB 1 10 ILE MD 2.935 . 4.070 2.680 2.378 3.257 . 0 0 "[ . 1 . 2]" 1
48 1 10 ILE MG 1 12 PHE QE 3.020 . 4.240 2.720 2.208 3.520 . 0 0 "[ . 1 . 2]" 1
49 1 7 LYS HA 1 9 PRO HD3 3.175 . 4.550 2.535 2.010 3.390 . 0 0 "[ . 1 . 2]" 1
50 1 7 LYS HA 1 9 PRO HD2 3.175 . 4.550 3.830 3.529 4.566 0.016 11 0 "[ . 1 . 2]" 1
51 1 2 ARG H 1 2 ARG QB 2.540 . 3.280 2.637 2.449 2.876 . 0 0 "[ . 1 . 2]" 1
52 1 2 ARG H 1 2 ARG QG 3.265 . 4.730 3.428 2.261 4.242 . 0 0 "[ . 1 . 2]" 1
53 1 2 ARG HA 1 2 ARG QG 2.755 . 3.710 2.561 2.374 3.060 . 0 0 "[ . 1 . 2]" 1
54 1 2 ARG QB 1 2 ARG HE 2.885 . 3.970 2.637 1.770 3.892 0.030 4 0 "[ . 1 . 2]" 1
55 1 2 ARG QB 1 3 ALA H 3.100 . 4.400 3.696 3.524 3.928 . 0 0 "[ . 1 . 2]" 1
56 1 2 ARG QB 1 12 PHE QD 2.965 . 4.130 2.399 2.013 2.973 . 0 0 "[ . 1 . 2]" 1
57 1 4 TYR H 1 4 TYR QB 2.635 . 3.470 2.398 2.268 2.560 . 0 0 "[ . 1 . 2]" 1
58 1 4 TYR QB 1 6 SER H 3.340 . 4.880 3.013 2.165 3.974 . 0 0 "[ . 1 . 2]" 1
59 1 4 TYR QB 1 10 ILE H 3.140 . 4.480 2.479 1.790 3.095 0.010 16 0 "[ . 1 . 2]" 1
60 1 4 TYR QB 1 10 ILE HB 3.265 . 4.730 3.490 2.416 4.761 0.031 17 0 "[ . 1 . 2]" 1
61 1 4 TYR QB 1 10 ILE MG 3.005 . 4.210 3.524 2.088 4.279 0.069 6 0 "[ . 1 . 2]" 1
62 1 5 LYS H 1 5 LYS QB 2.690 . 3.580 2.519 2.335 3.005 . 0 0 "[ . 1 . 2]" 1
63 1 5 LYS H 1 5 LYS QD 3.095 . 4.390 3.432 1.771 4.404 0.029 12 0 "[ . 1 . 2]" 1
64 1 5 LYS H 1 5 LYS QE 3.145 . 4.490 4.041 3.124 4.594 0.104 8 0 "[ . 1 . 2]" 1
65 1 5 LYS QG 1 5 LYS QZ 3.570 . 5.340 2.931 1.896 3.529 . 0 0 "[ . 1 . 2]" 1
66 1 6 SER QB 1 7 LYS H 2.485 . 3.170 2.657 2.324 3.153 . 0 0 "[ . 1 . 2]" 1
67 1 7 LYS H 1 7 LYS QB 2.680 . 3.560 2.509 2.165 2.994 . 0 0 "[ . 1 . 2]" 1
68 1 7 LYS HA 1 7 LYS QE 3.185 . 4.570 4.294 3.813 4.680 0.110 1 0 "[ . 1 . 2]" 1
69 1 7 LYS HA 1 8 PRO QD 3.055 . 4.310 4.024 3.945 4.074 . 0 0 "[ . 1 . 2]" 1
70 1 7 LYS HA 1 9 PRO QD 2.830 . 3.860 2.496 1.999 3.304 . 0 0 "[ . 1 . 2]" 1
71 1 8 PRO HA 1 9 PRO QD 2.370 . 2.940 1.989 1.862 2.200 . 0 0 "[ . 1 . 2]" 1
72 1 8 PRO QB 1 9 PRO QD 2.705 . 3.610 2.735 2.316 3.220 . 0 0 "[ . 1 . 2]" 1
73 1 10 ILE H 1 10 ILE QG 3.145 . 4.490 3.085 2.373 4.184 . 0 0 "[ . 1 . 2]" 1
74 1 12 PHE HA 1 13 PRO QD 2.420 . 3.040 1.933 1.863 2.019 . 0 0 "[ . 1 . 2]" 1
75 1 12 PHE HB2 1 13 PRO QD 3.350 . 4.900 3.989 3.810 4.070 . 0 0 "[ . 1 . 2]" 1
76 1 12 PHE HB3 1 13 PRO QD 2.650 . 3.500 2.798 2.515 2.926 . 0 0 "[ . 1 . 2]" 1
77 1 12 PHE QD 1 13 PRO QD 3.075 . 4.350 3.214 2.911 3.511 . 0 0 "[ . 1 . 2]" 1
78 1 13 PRO QB 1 14 ASP H 2.950 . 4.100 3.210 2.380 3.674 . 0 0 "[ . 1 . 2]" 1
79 1 13 PRO QD 1 14 ASP H 3.015 . 4.230 3.134 2.788 3.690 . 0 0 "[ . 1 . 2]" 1
80 1 14 ASP H 1 14 ASP QB 2.650 . 3.500 2.387 2.198 2.764 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 2
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 PHE 0.000 0.000 . 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 ARG O 1 12 PHE H 0.000 . 2.000 1.789 1.705 1.934 . 0 0 "[ . 1 . 2]" 2
2 1 2 ARG O 1 12 PHE N 0.000 . 3.000 2.738 2.678 2.787 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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