NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
397301 |
1sut   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1sut
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 75
_Distance_constraint_stats_list.Viol_count 396
_Distance_constraint_stats_list.Viol_total 3079.885
_Distance_constraint_stats_list.Viol_max 2.951
_Distance_constraint_stats_list.Viol_rms 0.6607
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4107
_Distance_constraint_stats_list.Viol_average_violations_only 0.7777
_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 PRO 12.205 1.340 10 9 "[*****- **+]"
1 2 GLN 25.549 1.810 10 10 [*****-***+]
1 3 ASN 16.935 1.481 7 10 [*****-+***]
1 4 ALA 16.935 1.481 7 10 [*****-+***]
1 5 LYS 7.731 2.951 10 2 "[ - . +]"
1 6 LEU 64.644 2.951 10 10 [*-*******+]
1 7 LYS 35.177 1.810 10 10 [-********+]
1 8 ILE 13.153 1.266 4 10 [*-*+******]
1 9 LYS 66.450 2.532 2 10 [*+*****-**]
1 10 ARG 27.538 2.736 10 10 [*********+]
1 11 PRO 40.084 1.901 10 10 [****-****+]
1 12 VAL 16.967 1.264 2 9 [*+**.****-]
1 13 LYS 8.060 0.966 6 4 "[- **+ 1]"
1 14 VAL 23.224 1.831 5 10 [-***+*****]
1 15 GLN 71.783 2.931 5 10 [****+****-]
1 16 PRO 35.394 2.219 3 10 [-*+*******]
1 17 ILE 42.597 2.214 2 10 [-+********]
1 18 ALA 3.970 0.843 4 1 "[ +. 1]"
1 19 ARG 4.082 1.282 6 2 "[- .+ 1]"
1 20 ARG 3.035 1.240 6 3 "[* .+ -]"
1 21 VAL 48.555 2.931 5 10 [****+****-]
1 22 TYR 31.909 2.214 2 10 [*+-*******]
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 PRO HA 1 2 GLN H . 2.960 3.620 3.121 2.368 3.400 0.592 9 1 "[ . +1]" 1
2 1 1 PRO QB 1 2 GLN H . 2.520 3.080 2.310 1.912 3.466 0.608 2 2 "[ + .- 1]" 1
3 1 1 PRO QD 1 2 GLN H . 4.080 4.700 4.855 4.725 5.062 0.362 9 0 "[ . 1]" 1
4 1 1 PRO QD 1 6 LEU QB . 4.220 5.160 5.782 4.872 6.500 1.340 10 7 "[* **- **+]" 1
5 1 2 GLN H 1 3 ASN H . 3.270 3.990 3.782 3.542 3.905 . 0 0 "[ . 1]" 1
6 1 2 GLN H 1 7 LYS HA . 3.050 3.730 3.261 2.944 3.384 0.106 10 0 "[ . 1]" 1
7 1 2 GLN HA 1 3 ASN H . 2.040 2.500 2.335 2.315 2.360 . 0 0 "[ . 1]" 1
8 1 2 GLN QB 1 7 LYS HA . . 2.120 2.426 2.343 2.527 0.407 10 0 "[ . 1]" 1
9 1 2 GLN QG 1 7 LYS H . 4.190 5.120 6.788 6.675 6.930 1.810 10 10 [*****-***+] 1
10 1 3 ASN H 1 4 ALA H . 3.220 3.940 3.604 3.518 3.696 . 0 0 "[ . 1]" 1
11 1 3 ASN HA 1 4 ALA H . 3.590 4.390 2.130 2.109 2.149 1.481 7 10 [-*****+***] 1
12 1 3 ASN QB 1 8 ILE MD . 4.330 5.290 5.008 4.789 5.201 . 0 0 "[ . 1]" 1
13 1 3 ASN HB3 1 4 ALA H . 3.050 3.730 3.900 3.598 4.361 0.631 1 4 "[+ .-** 1]" 1
14 1 4 ALA HA 1 5 LYS H . 2.250 2.750 2.299 2.252 2.324 . 0 0 "[ . 1]" 1
15 1 5 LYS HA 1 6 LEU H . 3.420 4.180 3.643 3.567 3.681 . 0 0 "[ . 1]" 1
16 1 5 LYS HB3 1 6 LEU H . 2.700 3.300 2.530 2.069 2.941 0.631 2 1 "[ + . 1]" 1
17 1 5 LYS QD 1 10 ARG QH . 4.030 4.930 3.987 2.528 4.467 1.502 10 1 "[ . +]" 1
18 1 5 LYS QE 1 6 LEU HG . 3.650 4.460 3.940 3.315 7.411 2.951 10 1 "[ . +]" 1
19 1 6 LEU H 1 8 ILE H . 3.010 3.670 4.752 4.531 4.936 1.266 4 10 [*-*+******] 1
20 1 6 LEU HA 1 7 LYS H . 3.380 4.130 3.599 3.579 3.628 . 0 0 "[ . 1]" 1
21 1 6 LEU QB 1 11 PRO HA . 2.400 2.940 2.387 1.153 2.665 1.247 10 1 "[ . +]" 1
22 1 6 LEU QB 1 11 PRO HD3 . 4.220 5.160 4.615 3.923 5.198 0.297 10 0 "[ . 1]" 1
23 1 6 LEU QD 1 10 ARG QH . 4.010 4.910 5.419 4.802 5.824 0.914 1 3 "[+- .* 1]" 1
24 1 6 LEU QD 1 11 PRO HA . 4.020 4.920 2.481 2.119 2.792 1.901 10 10 [******-**+] 1
25 1 6 LEU HG 1 10 ARG QH . 4.000 4.880 6.779 6.353 7.616 2.736 10 10 [*-*******+] 1
26 1 7 LYS H 1 11 PRO HA . 3.200 3.910 3.452 3.231 3.903 . 0 0 "[ . 1]" 1
27 1 7 LYS H 1 12 VAL HA . 2.710 3.310 3.548 3.264 3.674 0.364 1 0 "[ . 1]" 1
28 1 7 LYS H 1 12 VAL QG . 4.040 4.940 3.980 3.781 4.130 0.259 2 0 "[ . 1]" 1
29 1 7 LYS HA 1 8 ILE H . 2.080 2.540 2.272 2.218 2.372 . 0 0 "[ . 1]" 1
30 1 7 LYS QB 1 12 VAL H . 2.950 3.610 4.518 4.020 4.874 1.264 2 9 [*+**.****-] 1
31 1 7 LYS QB 1 12 VAL HA . 2.480 2.730 2.372 1.888 2.598 0.592 10 1 "[ . +]" 1
32 1 7 LYS QB 1 13 LYS H . 2.880 3.520 3.611 2.859 4.072 0.552 1 1 "[+ . 1]" 1
33 1 8 ILE HA 1 9 LYS H . 2.200 2.680 2.301 2.224 2.373 . 0 0 "[ . 1]" 1
34 1 8 ILE HB 1 13 LYS H . 2.880 3.520 3.165 2.752 4.486 0.966 6 2 "[ -+ 1]" 1
35 1 8 ILE MD 1 13 LYS QE . 4.130 5.050 4.659 4.344 5.018 . 0 0 "[ . 1]" 1
36 1 9 LYS H 1 10 ARG H . 2.600 3.180 3.274 3.219 3.343 0.163 10 0 "[ . 1]" 1
37 1 9 LYS HA 1 10 ARG H . 2.100 2.560 2.195 2.095 2.223 0.005 10 0 "[ . 1]" 1
38 1 9 LYS HA 1 14 VAL H . 2.900 3.540 5.123 4.708 5.371 1.831 5 10 [****+****-] 1
39 1 9 LYS HA 1 15 GLN H . 2.170 2.650 4.677 4.084 5.182 2.532 2 10 [*+***-****] 1
40 1 9 LYS QB 1 14 VAL H . 2.910 3.550 2.778 2.096 2.981 0.814 1 1 "[+ . 1]" 1
41 1 9 LYS QB 1 14 VAL HA . 2.480 2.730 2.301 2.007 2.661 0.473 1 0 "[ . 1]" 1
42 1 9 LYS QB 1 15 GLN HA . 2.390 2.920 4.582 3.278 5.328 2.408 4 9 "[**-+* ****]" 1
43 1 9 LYS QD 1 15 GLN H . 4.260 5.200 4.216 3.842 4.429 0.418 2 0 "[ . 1]" 1
44 1 9 LYS QD 1 15 GLN HA . 3.710 4.530 5.347 4.686 5.758 1.228 10 8 "[ **** *-*+]" 1
45 1 10 ARG QB 1 15 GLN HA . 2.390 2.920 2.484 1.878 2.677 0.512 10 1 "[ . +]" 1
46 1 11 PRO HA 1 12 VAL H . 3.320 4.060 2.986 2.897 3.059 0.423 6 0 "[ . 1]" 1
47 1 11 PRO QB 1 12 VAL H . . 2.300 2.221 2.119 2.282 . 0 0 "[ . 1]" 1
48 1 11 PRO QB 1 16 PRO HA . 2.850 3.490 2.118 1.874 2.266 0.976 6 10 [****-+****] 1
49 1 11 PRO QB 1 17 ILE HA . 2.570 3.140 4.354 3.920 4.812 1.672 4 10 [-**+******] 1
50 1 12 VAL HA 1 13 LYS H . 2.030 2.490 2.220 2.169 2.319 . 0 0 "[ . 1]" 1
51 1 12 VAL HB 1 17 ILE HA . 2.570 3.140 2.731 2.513 2.944 0.057 10 0 "[ . 1]" 1
52 1 13 LYS HA 1 14 VAL H . 2.200 2.680 2.342 2.314 2.410 . 0 0 "[ . 1]" 1
53 1 13 LYS QB 1 18 ALA H . 2.880 3.520 2.663 2.037 2.920 0.843 4 1 "[ +. 1]" 1
54 1 13 LYS QB 1 18 ALA HA . 2.420 2.430 2.583 2.311 2.870 0.440 6 0 "[ . 1]" 1
55 1 14 VAL H 1 15 GLN H . 2.590 3.170 3.064 3.004 3.119 . 0 0 "[ . 1]" 1
56 1 14 VAL HA 1 15 GLN H . 2.210 2.710 2.362 2.283 2.728 0.018 6 0 "[ . 1]" 1
57 1 14 VAL HB 1 19 ARG H . 3.400 4.160 3.158 2.567 3.385 0.833 6 2 "[- .+ 1]" 1
58 1 14 VAL HB 1 19 ARG HA . 2.530 3.090 2.617 2.423 2.846 0.107 5 0 "[ . 1]" 1
59 1 14 VAL QG 1 19 ARG QD . 4.370 5.350 4.375 3.088 4.867 1.282 6 1 "[ .+ 1]" 1
60 1 15 GLN QB 1 20 ARG HA . 2.570 3.140 2.491 1.330 2.966 1.240 6 2 "[- .+ 1]" 1
61 1 15 GLN QG 1 21 VAL HA . 4.010 4.900 7.123 4.435 7.831 2.931 5 8 "[ ***+ -***]" 1
62 1 16 PRO HA 1 17 ILE H . 2.470 3.010 2.730 2.619 2.863 . 0 0 "[ . 1]" 1
63 1 16 PRO QB 1 17 ILE H . 2.750 3.370 2.337 2.209 2.493 0.541 10 2 "[- . +]" 1
64 1 16 PRO QB 1 21 VAL HA . 2.750 3.360 3.078 2.491 3.769 0.409 7 0 "[ . 1]" 1
65 1 16 PRO QB 1 22 TYR H . 2.920 3.560 2.880 1.781 3.630 1.139 3 2 "[ + . - 1]" 1
66 1 16 PRO QD 1 21 VAL HB . 4.310 5.140 7.131 7.003 7.359 2.219 3 10 [**+***-***] 1
67 1 17 ILE HA 1 18 ALA H . 2.080 2.540 2.205 2.161 2.285 . 0 0 "[ . 1]" 1
68 1 17 ILE HB 1 22 TYR HA . 2.420 2.960 4.415 3.297 5.046 2.086 10 9 "[**-*** **+]" 1
69 1 17 ILE MD 1 22 TYR HA . 3.730 4.550 5.722 4.768 6.764 2.214 2 7 "[*+ **- **]" 1
70 1 18 ALA HA 1 19 ARG H . 2.200 2.680 2.424 2.321 2.611 . 0 0 "[ . 1]" 1
71 1 19 ARG H 1 20 ARG H . 2.600 3.180 2.730 2.478 2.845 0.122 1 0 "[ . 1]" 1
72 1 19 ARG HA 1 20 ARG H . 2.440 2.980 2.533 2.479 2.758 . 0 0 "[ . 1]" 1
73 1 20 ARG HA 1 21 VAL H . 3.250 3.970 3.613 3.548 3.942 . 0 0 "[ . 1]" 1
74 1 20 ARG QB 1 21 VAL H . 2.210 2.710 2.437 2.247 3.326 0.616 10 1 "[ . +]" 1
75 1 21 VAL HA 1 22 TYR H . 2.710 3.310 2.363 2.285 2.514 0.425 2 0 "[ . 1]" 1
stop_
save_
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