NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
630653 |
6cow   |
30435 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6cow
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 239
_Distance_constraint_stats_list.Viol_count 1455
_Distance_constraint_stats_list.Viol_total 9400.379
_Distance_constraint_stats_list.Viol_max 0.949
_Distance_constraint_stats_list.Viol_rms 0.1889
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0983
_Distance_constraint_stats_list.Viol_average_violations_only 0.3230
_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 4 LEU 2.270 0.751 6 1 "[ .+ 1 . 2]"
1 5 SER 7.744 0.462 8 0 "[ . 1 . 2]"
1 6 LYS 11.973 0.470 17 0 "[ . 1 . 2]"
1 7 PHE 43.713 0.751 6 20 [*****+-*************]
1 8 PHE 108.073 0.838 20 20 [****************-**+]
1 9 ARG 82.961 0.790 12 20 [********-**+********]
1 10 ASP 56.350 0.678 1 20 [+*******-***********]
1 11 PHE 168.255 0.636 7 20 [******+**-**********]
1 12 ILE 159.926 0.838 20 20 [****************-**+]
1 13 LEU 140.105 0.941 1 20 [+***********-*******]
1 14 GLN 22.656 0.941 1 20 [+*-*****************]
1 15 ARG 23.208 0.949 13 19 "[ ***********+*****-*]"
1 16 LYS 24.675 0.878 8 14 "[****** +** *-* **2]"
1 17 LYS 20.746 0.811 9 7 "[ *-** +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 4 LEU HA 1 4 LEU QB 2.600 . 3.500 2.476 2.212 2.613 . 0 0 "[ . 1 . 2]" 1
2 1 4 LEU HA 1 4 LEU QD 2.900 . 3.600 2.436 2.282 3.521 . 0 0 "[ . 1 . 2]" 1
3 1 4 LEU H 1 4 LEU HA 2.800 . 3.800 2.890 2.170 2.951 . 0 0 "[ . 1 . 2]" 1
4 1 4 LEU H 1 4 LEU QB 2.600 . 3.500 2.686 2.406 3.538 0.038 1 0 "[ . 1 . 2]" 1
5 1 4 LEU H 1 4 LEU QD 3.400 2.300 4.600 3.661 2.912 4.190 . 0 0 "[ . 1 . 2]" 1
6 1 4 LEU HA 1 7 PHE H 2.600 . 3.500 3.298 3.062 4.251 0.751 6 1 "[ .+ 1 . 2]" 1
7 1 4 LEU QD 1 7 PHE QB 2.700 . 3.200 3.001 2.187 3.651 0.451 6 0 "[ . 1 . 2]" 1
8 1 4 LEU QD 1 7 PHE QE 4.600 3.000 6.200 3.253 2.820 4.860 0.180 1 0 "[ . 1 . 2]" 1
9 1 5 SER H 1 5 SER HA 2.200 . 3.000 2.898 2.890 2.905 . 0 0 "[ . 1 . 2]" 1
10 1 5 SER H 1 5 SER QB 3.200 2.100 4.300 2.461 2.321 2.737 . 0 0 "[ . 1 . 2]" 1
11 1 5 SER HA 1 7 PHE QB 2.200 . 4.200 4.551 4.450 4.662 0.462 8 0 "[ . 1 . 2]" 1
12 1 5 SER HA 1 8 PHE H 2.900 . 3.900 3.469 3.231 3.753 . 0 0 "[ . 1 . 2]" 1
13 1 5 SER H 1 8 PHE QB 3.600 2.300 4.900 4.881 4.674 5.038 0.138 19 0 "[ . 1 . 2]" 1
14 1 6 LYS HA 1 6 LYS QB 2.500 . 3.400 2.427 2.410 2.439 . 0 0 "[ . 1 . 2]" 1
15 1 6 LYS HA 1 6 LYS QD 2.800 . 3.800 4.059 4.020 4.081 0.281 6 0 "[ . 1 . 2]" 1
16 1 6 LYS HA 1 6 LYS QG 2.800 . 3.800 2.448 2.380 2.496 . 0 0 "[ . 1 . 2]" 1
17 1 6 LYS H 1 6 LYS HA 2.800 . 3.800 2.918 2.901 2.933 . 0 0 "[ . 1 . 2]" 1
18 1 6 LYS H 1 6 LYS QB 2.600 . 3.500 2.416 2.361 2.445 . 0 0 "[ . 1 . 2]" 1
19 1 6 LYS H 1 6 LYS QG 3.600 2.300 4.900 2.479 2.337 2.563 . 0 0 "[ . 1 . 2]" 1
20 1 6 LYS HA 1 7 PHE H 3.200 2.100 4.300 3.481 3.441 3.561 . 0 0 "[ . 1 . 2]" 1
21 1 6 LYS QB 1 7 PHE H 2.400 . 3.200 3.131 3.055 3.208 0.008 8 0 "[ . 1 . 2]" 1
22 1 6 LYS HA 1 9 ARG QB 2.800 . 3.800 2.458 2.236 3.935 0.135 7 0 "[ . 1 . 2]" 1
23 1 6 LYS HA 1 9 ARG QD 3.400 2.200 4.600 3.561 2.797 4.778 0.178 18 0 "[ . 1 . 2]" 1
24 1 6 LYS HA 1 9 ARG QG 2.800 . 3.800 3.945 2.273 4.270 0.470 17 0 "[ . 1 . 2]" 1
25 1 6 LYS HA 1 9 ARG H 2.900 . 3.900 3.162 3.070 3.472 . 0 0 "[ . 1 . 2]" 1
26 1 6 LYS HA 1 10 ASP H 3.500 2.300 4.700 4.367 4.152 4.531 . 0 0 "[ . 1 . 2]" 1
27 1 7 PHE HA 1 7 PHE QB 2.500 . 3.200 2.549 2.528 2.614 . 0 0 "[ . 1 . 2]" 1
28 1 7 PHE HA 1 7 PHE QE 3.800 2.500 5.100 4.667 4.517 4.720 . 0 0 "[ . 1 . 2]" 1
29 1 7 PHE H 1 7 PHE HA 3.000 . 4.000 2.864 2.848 2.879 . 0 0 "[ . 1 . 2]" 1
30 1 7 PHE QB 1 7 PHE QE 3.000 . 3.900 3.952 3.929 3.960 0.060 11 0 "[ . 1 . 2]" 1
31 1 7 PHE H 1 7 PHE QB 2.600 . 3.400 2.149 2.036 2.198 . 0 0 "[ . 1 . 2]" 1
32 1 7 PHE H 1 7 PHE QE 3.800 2.500 5.100 4.755 4.612 5.478 0.378 6 0 "[ . 1 . 2]" 1
33 1 7 PHE HA 1 8 PHE QD 2.900 . 4.200 4.830 4.798 4.904 0.704 6 20 [*****+-*************] 1
34 1 7 PHE HA 1 8 PHE H 3.100 . 4.200 3.479 3.443 3.520 . 0 0 "[ . 1 . 2]" 1
35 1 7 PHE QB 1 8 PHE QD 2.400 . 3.200 2.753 2.639 2.793 . 0 0 "[ . 1 . 2]" 1
36 1 7 PHE QB 1 8 PHE QE 2.800 . 3.800 4.158 4.124 4.192 0.392 9 0 "[ . 1 . 2]" 1
37 1 7 PHE QB 1 8 PHE H 2.300 . 3.100 2.700 2.624 2.859 . 0 0 "[ . 1 . 2]" 1
38 1 7 PHE H 1 8 PHE H 2.900 . 3.900 2.252 2.166 2.337 . 0 0 "[ . 1 . 2]" 1
39 1 7 PHE H 1 9 ARG H 2.600 . 3.500 3.605 3.552 3.756 0.256 3 0 "[ . 1 . 2]" 1
40 1 7 PHE QB 1 11 PHE QE 4.100 2.700 5.500 5.713 5.612 5.771 0.271 1 0 "[ . 1 . 2]" 1
41 1 7 PHE H 1 11 PHE QE 4.400 2.900 7.400 7.746 7.681 7.819 0.419 19 0 "[ . 1 . 2]" 1
42 1 8 PHE HA 1 8 PHE QB 2.500 . 3.400 2.580 2.574 2.585 . 0 0 "[ . 1 . 2]" 1
43 1 8 PHE H 1 8 PHE HA 2.800 . 3.800 2.878 2.873 2.888 . 0 0 "[ . 1 . 2]" 1
44 1 8 PHE H 1 8 PHE QB 2.500 . 3.400 1.934 1.909 1.987 . 0 0 "[ . 1 . 2]" 1
45 1 8 PHE H 1 8 PHE QD 3.500 2.300 4.700 3.257 3.222 3.298 . 0 0 "[ . 1 . 2]" 1
46 1 8 PHE QB 1 9 ARG H 2.400 . 3.200 3.113 3.044 3.151 . 0 0 "[ . 1 . 2]" 1
47 1 8 PHE HA 1 10 ASP H 3.400 2.200 4.600 3.899 3.782 4.057 . 0 0 "[ . 1 . 2]" 1
48 1 8 PHE QB 1 10 ASP H 3.000 . 4.200 4.704 4.641 4.808 0.608 17 8 "[ * . -* 1 **. + **]" 1
49 1 8 PHE QD 1 10 ASP H 4.200 2.700 5.700 5.482 5.370 5.635 . 0 0 "[ . 1 . 2]" 1
50 1 8 PHE HA 1 11 PHE QD 2.900 . 3.900 1.739 1.714 1.767 0.186 2 0 "[ . 1 . 2]" 1
51 1 8 PHE QB 1 11 PHE QD 2.800 . 3.800 3.792 3.738 3.825 0.025 7 0 "[ . 1 . 2]" 1
52 1 8 PHE QD 1 11 PHE HA 3.200 2.100 5.900 6.437 6.404 6.486 0.586 7 20 [******+****-********] 1
53 1 8 PHE QD 1 11 PHE QB 3.000 2.100 4.100 3.752 3.705 3.802 . 0 0 "[ . 1 . 2]" 1
54 1 8 PHE QD 1 11 PHE H 3.300 2.100 4.500 4.751 4.706 4.844 0.344 7 0 "[ . 1 . 2]" 1
55 1 8 PHE H 1 11 PHE QD 3.100 . 4.200 4.486 4.459 4.516 0.316 3 0 "[ . 1 . 2]" 1
56 1 8 PHE H 1 11 PHE H 4.200 2.700 5.700 4.497 4.460 4.561 . 0 0 "[ . 1 . 2]" 1
57 1 8 PHE HA 1 12 ILE HB 2.900 . 3.900 4.603 4.554 4.652 0.752 17 20 [**********-*****+***] 1
58 1 8 PHE HA 1 12 ILE MD 2.800 . 3.800 3.593 3.524 3.623 . 0 0 "[ . 1 . 2]" 1
59 1 8 PHE HA 1 12 ILE QG 2.400 . 3.200 3.315 3.246 3.389 0.189 3 0 "[ . 1 . 2]" 1
60 1 8 PHE HA 1 12 ILE MD 2.800 . 3.800 3.559 3.495 3.587 . 0 0 "[ . 1 . 2]" 1
61 1 8 PHE QD 1 12 ILE HA 3.400 2.200 5.800 6.310 6.286 6.340 0.540 20 13 "[*** * ***1** .*- *+]" 1
62 1 8 PHE QD 1 12 ILE HB 4.600 3.000 6.200 5.280 5.210 5.338 . 0 0 "[ . 1 . 2]" 1
63 1 8 PHE QD 1 12 ILE MD 4.000 2.600 5.400 2.405 2.375 2.422 0.225 17 0 "[ . 1 . 2]" 1
64 1 8 PHE QD 1 12 ILE QG 4.200 2.700 5.300 3.854 3.817 3.901 . 0 0 "[ . 1 . 2]" 1
65 1 8 PHE QD 1 12 ILE MD 3.900 2.500 5.300 2.401 2.372 2.419 0.128 17 0 "[ . 1 . 2]" 1
66 1 8 PHE QD 1 12 ILE H 3.100 . 4.200 5.002 4.985 5.038 0.838 20 20 [*****-*************+] 1
67 1 8 PHE QE 1 12 ILE MD 3.900 2.500 5.300 3.381 3.254 3.499 . 0 0 "[ . 1 . 2]" 1
68 1 8 PHE QE 1 12 ILE MD 4.000 2.600 5.400 3.367 3.242 3.483 . 0 0 "[ . 1 . 2]" 1
69 1 8 PHE HA 1 13 LEU QD 3.600 2.300 4.900 5.113 5.012 5.186 0.286 5 0 "[ . 1 . 2]" 1
70 1 9 ARG HA 1 9 ARG QB 2.500 . 3.400 2.439 2.185 2.574 . 0 0 "[ . 1 . 2]" 1
71 1 9 ARG HA 1 9 ARG QD 3.300 2.100 4.500 3.787 2.360 4.324 . 0 0 "[ . 1 . 2]" 1
72 1 9 ARG HA 1 9 ARG QG 2.900 . 3.900 2.619 2.306 3.416 . 0 0 "[ . 1 . 2]" 1
73 1 9 ARG H 1 9 ARG HA 2.800 . 3.800 2.870 2.849 2.919 . 0 0 "[ . 1 . 2]" 1
74 1 9 ARG QB 1 9 ARG QD 2.600 . 3.500 2.247 2.141 2.447 . 0 0 "[ . 1 . 2]" 1
75 1 9 ARG H 1 9 ARG QB 2.600 . 3.500 2.226 2.124 2.719 . 0 0 "[ . 1 . 2]" 1
76 1 9 ARG H 1 9 ARG QD 3.500 2.300 4.700 4.357 3.852 4.767 0.067 9 0 "[ . 1 . 2]" 1
77 1 9 ARG H 1 9 ARG QG 2.500 . 3.400 3.760 2.242 4.016 0.616 11 15 "[* *.* * *+**-******]" 1
78 1 9 ARG HA 1 10 ASP H 3.200 2.100 4.300 3.573 3.524 3.610 . 0 0 "[ . 1 . 2]" 1
79 1 9 ARG QB 1 10 ASP HA 3.100 . 4.200 4.211 3.909 4.509 0.309 3 0 "[ . 1 . 2]" 1
80 1 9 ARG QB 1 10 ASP H 2.800 . 3.800 2.919 2.671 3.826 0.026 3 0 "[ . 1 . 2]" 1
81 1 9 ARG QD 1 10 ASP H 3.500 2.300 4.700 5.037 3.897 5.357 0.657 8 6 "[ * . + 1- * . * *2]" 1
82 1 9 ARG QG 1 10 ASP HA 2.900 . 3.900 4.032 3.592 4.522 0.622 20 3 "[ * -1 . +]" 1
83 1 9 ARG QG 1 10 ASP H 3.800 2.500 5.100 3.974 2.710 4.444 . 0 0 "[ . 1 . 2]" 1
84 1 9 ARG H 1 10 ASP QB 4.300 2.800 4.300 4.451 4.372 4.554 0.254 20 0 "[ . 1 . 2]" 1
85 1 9 ARG H 1 10 ASP H 2.900 . 3.900 2.292 2.228 2.394 . 0 0 "[ . 1 . 2]" 1
86 1 9 ARG HA 1 11 PHE QD 4.100 2.700 5.500 5.755 5.626 5.823 0.323 13 0 "[ . 1 . 2]" 1
87 1 9 ARG HA 1 11 PHE H 3.200 2.100 4.300 4.344 4.059 4.511 0.211 11 0 "[ . 1 . 2]" 1
88 1 9 ARG QB 1 11 PHE H 3.800 2.500 5.100 4.792 4.626 5.290 0.190 3 0 "[ . 1 . 2]" 1
89 1 9 ARG H 1 11 PHE QB 5.000 3.200 6.800 5.043 4.956 5.149 . 0 0 "[ . 1 . 2]" 1
90 1 9 ARG H 1 11 PHE QD 2.700 . 4.500 5.008 4.987 5.083 0.583 3 11 "[* + *** *- *** *]" 1
91 1 9 ARG HA 1 12 ILE MD 2.700 . 3.600 3.868 3.760 4.015 0.415 13 0 "[ . 1 . 2]" 1
92 1 9 ARG HA 1 12 ILE QG 3.500 2.300 4.500 4.784 4.668 4.873 0.373 13 0 "[ . 1 . 2]" 1
93 1 9 ARG HA 1 12 ILE MD 2.700 . 3.600 3.706 3.594 3.851 0.251 13 0 "[ . 1 . 2]" 1
94 1 9 ARG HA 1 12 ILE H 3.300 2.100 4.500 3.999 3.796 4.174 . 0 0 "[ . 1 . 2]" 1
95 1 9 ARG QD 1 12 ILE MD 4.500 2.900 6.100 6.350 4.889 6.890 0.790 12 10 "[ * * *-*1 + *. * **]" 1
96 1 9 ARG HA 1 13 LEU QB 3.200 2.100 4.300 4.390 4.250 4.444 0.144 13 0 "[ . 1 . 2]" 1
97 1 9 ARG HA 1 13 LEU QD 3.100 . 3.500 2.307 2.169 2.482 . 0 0 "[ . 1 . 2]" 1
98 1 9 ARG HA 1 13 LEU HG 2.600 . 3.500 3.867 3.809 3.992 0.492 13 0 "[ . 1 . 2]" 1
99 1 9 ARG HA 1 13 LEU H 3.200 2.100 4.300 4.111 3.900 4.282 . 0 0 "[ . 1 . 2]" 1
100 1 9 ARG QB 1 13 LEU QD 3.300 2.100 4.500 3.757 2.883 4.053 . 0 0 "[ . 1 . 2]" 1
101 1 9 ARG QD 1 13 LEU QD 3.200 2.200 4.300 3.997 2.132 4.633 0.333 7 0 "[ . 1 . 2]" 1
102 1 10 ASP H 1 10 ASP HA 2.800 . 3.800 2.918 2.904 2.927 . 0 0 "[ . 1 . 2]" 1
103 1 10 ASP H 1 10 ASP QB 2.700 2.100 3.600 2.433 2.308 2.489 . 0 0 "[ . 1 . 2]" 1
104 1 10 ASP HA 1 11 PHE H 2.700 . 3.600 3.551 3.490 3.586 . 0 0 "[ . 1 . 2]" 1
105 1 10 ASP QB 1 11 PHE HA 3.400 2.200 3.800 3.952 3.862 4.037 0.237 7 0 "[ . 1 . 2]" 1
106 1 10 ASP QB 1 11 PHE H 2.900 . 3.900 3.030 2.819 3.245 . 0 0 "[ . 1 . 2]" 1
107 1 10 ASP H 1 11 PHE QB 3.900 2.600 5.300 4.137 4.070 4.219 . 0 0 "[ . 1 . 2]" 1
108 1 10 ASP H 1 11 PHE H 2.800 . 3.800 2.388 2.312 2.496 . 0 0 "[ . 1 . 2]" 1
109 1 10 ASP QB 1 12 ILE H 3.800 2.700 5.100 5.232 5.112 5.338 0.238 7 0 "[ . 1 . 2]" 1
110 1 10 ASP H 1 12 ILE H 3.600 2.300 4.900 4.338 4.224 4.478 . 0 0 "[ . 1 . 2]" 1
111 1 10 ASP HA 1 13 LEU QB 2.900 . 3.000 3.037 2.891 3.096 0.096 6 0 "[ . 1 . 2]" 1
112 1 10 ASP HA 1 13 LEU QD 2.500 . 3.400 4.018 3.920 4.078 0.678 1 20 [+*********-*********] 1
113 1 10 ASP HA 1 13 LEU HG 3.100 . 4.200 4.201 4.027 4.305 0.105 7 0 "[ . 1 . 2]" 1
114 1 10 ASP HA 1 13 LEU H 2.200 . 3.400 3.971 3.864 4.038 0.638 4 18 "[***+****** * **-****]" 1
115 1 10 ASP H 1 13 LEU QD 4.400 2.900 5.900 4.426 4.293 4.485 . 0 0 "[ . 1 . 2]" 1
116 1 10 ASP HA 1 14 GLN H 3.900 2.500 5.300 4.494 4.122 4.998 . 0 0 "[ . 1 . 2]" 1
117 1 11 PHE HA 1 11 PHE QB 2.600 . 3.500 2.171 2.164 2.176 . 0 0 "[ . 1 . 2]" 1
118 1 11 PHE HA 1 11 PHE QD 3.100 . 4.200 3.358 3.326 3.379 . 0 0 "[ . 1 . 2]" 1
119 1 11 PHE HA 1 11 PHE QE 3.500 2.300 4.900 5.238 5.222 5.251 0.351 8 0 "[ . 1 . 2]" 1
120 1 11 PHE H 1 11 PHE HA 2.700 . 3.600 2.835 2.813 2.852 . 0 0 "[ . 1 . 2]" 1
121 1 11 PHE QB 1 11 PHE QE 3.100 2.500 4.200 3.878 3.871 3.886 . 0 0 "[ . 1 . 2]" 1
122 1 11 PHE H 1 11 PHE QB 2.800 . 3.800 2.194 2.143 2.262 . 0 0 "[ . 1 . 2]" 1
123 1 11 PHE HA 1 12 ILE HB 2.200 . 5.200 5.605 5.588 5.639 0.439 1 0 "[ . 1 . 2]" 1
124 1 11 PHE HA 1 12 ILE QG 2.600 2.100 4.500 4.891 4.862 4.915 0.415 15 0 "[ . 1 . 2]" 1
125 1 11 PHE HA 1 12 ILE H 2.900 . 3.900 3.550 3.539 3.559 . 0 0 "[ . 1 . 2]" 1
126 1 11 PHE QB 1 12 ILE HB 3.700 2.400 5.000 5.327 5.282 5.359 0.359 18 0 "[ . 1 . 2]" 1
127 1 11 PHE QB 1 12 ILE H 2.900 2.200 3.900 3.376 3.338 3.405 . 0 0 "[ . 1 . 2]" 1
128 1 11 PHE QD 1 12 ILE HB 3.900 2.600 5.200 4.698 4.674 4.729 . 0 0 "[ . 1 . 2]" 1
129 1 11 PHE QD 1 12 ILE MD 2.900 . 3.900 3.760 3.707 3.800 . 0 0 "[ . 1 . 2]" 1
130 1 11 PHE QD 1 12 ILE QG 4.200 3.000 5.700 2.852 2.809 2.891 0.191 13 0 "[ . 1 . 2]" 1
131 1 11 PHE QD 1 12 ILE MD 3.100 . 4.200 3.679 3.632 3.712 . 0 0 "[ . 1 . 2]" 1
132 1 11 PHE QE 1 12 ILE HA 4.400 2.900 5.900 3.827 3.758 3.908 . 0 0 "[ . 1 . 2]" 1
133 1 11 PHE QE 1 12 ILE HB 4.100 2.700 5.500 4.872 4.848 4.924 . 0 0 "[ . 1 . 2]" 1
134 1 11 PHE QE 1 12 ILE MD 2.600 . 3.500 2.709 2.649 2.747 . 0 0 "[ . 1 . 2]" 1
135 1 11 PHE QE 1 12 ILE QG 3.800 2.700 5.100 2.534 2.505 2.586 0.195 18 0 "[ . 1 . 2]" 1
136 1 11 PHE QE 1 12 ILE MD 2.700 . 3.600 2.694 2.636 2.730 . 0 0 "[ . 1 . 2]" 1
137 1 11 PHE H 1 12 ILE HA 4.100 2.700 5.500 5.191 5.096 5.268 . 0 0 "[ . 1 . 2]" 1
138 1 11 PHE H 1 12 ILE HB 3.400 2.200 4.600 4.556 4.407 4.673 0.073 11 0 "[ . 1 . 2]" 1
139 1 11 PHE H 1 12 ILE MD 4.400 2.900 5.900 4.966 4.832 5.098 . 0 0 "[ . 1 . 2]" 1
140 1 11 PHE H 1 12 ILE QG 4.100 2.700 5.500 4.168 4.053 4.260 . 0 0 "[ . 1 . 2]" 1
141 1 11 PHE H 1 12 ILE MD 4.100 2.700 5.500 4.709 4.590 4.819 . 0 0 "[ . 1 . 2]" 1
142 1 11 PHE H 1 12 ILE H 2.800 . 3.800 2.626 2.511 2.723 . 0 0 "[ . 1 . 2]" 1
143 1 11 PHE HZ 1 12 ILE MD 2.400 . 3.200 3.721 3.665 3.773 0.573 17 15 "[ * *** *** **** +-**]" 1
144 1 11 PHE HZ 1 12 ILE MD 2.400 . 3.200 3.630 3.585 3.670 0.470 17 0 "[ . 1 . 2]" 1
145 1 11 PHE HA 1 13 LEU H 2.200 . 3.600 4.181 4.114 4.236 0.636 7 20 [******+***-*********] 1
146 1 11 PHE QB 1 13 LEU H 3.800 2.700 5.100 5.051 5.007 5.081 . 0 0 "[ . 1 . 2]" 1
147 1 11 PHE QD 1 13 LEU QD 3.700 2.400 5.000 5.367 5.303 5.410 0.410 5 0 "[ . 1 . 2]" 1
148 1 11 PHE QE 1 13 LEU QB 4.100 2.700 6.900 7.460 7.431 7.495 0.595 7 20 [****-*+*************] 1
149 1 11 PHE QE 1 13 LEU QD 3.200 2.100 5.300 5.832 5.781 5.873 0.573 5 19 "[****+***** *-*******]" 1
150 1 11 PHE HZ 1 13 LEU QD 2.700 . 6.300 6.874 6.837 6.911 0.611 4 20 [***+******-*********] 1
151 1 11 PHE HA 1 14 GLN QB 3.300 2.100 4.500 3.318 2.950 3.662 . 0 0 "[ . 1 . 2]" 1
152 1 11 PHE HA 1 14 GLN QE 3.600 2.300 4.900 3.410 2.210 5.010 0.110 3 0 "[ . 1 . 2]" 1
153 1 11 PHE HA 1 14 GLN QG 2.800 2.300 3.800 4.046 3.807 4.244 0.444 7 0 "[ . 1 . 2]" 1
154 1 11 PHE HA 1 14 GLN H 3.600 2.300 4.900 3.619 3.439 3.776 . 0 0 "[ . 1 . 2]" 1
155 1 12 ILE HA 1 12 ILE HB 2.800 . 3.800 3.009 3.007 3.012 . 0 0 "[ . 1 . 2]" 1
156 1 12 ILE HA 1 12 ILE MD 2.400 . 3.400 3.778 3.763 3.796 0.396 17 0 "[ . 1 . 2]" 1
157 1 12 ILE HA 1 12 ILE QG 3.000 . 3.900 2.250 2.231 2.276 . 0 0 "[ . 1 . 2]" 1
158 1 12 ILE HA 1 12 ILE MD 2.500 . 3.400 2.552 2.544 2.564 . 0 0 "[ . 1 . 2]" 1
159 1 12 ILE H 1 12 ILE HA 2.800 . 3.800 2.813 2.804 2.827 . 0 0 "[ . 1 . 2]" 1
160 1 12 ILE HB 1 12 ILE MD 2.400 . 3.200 2.385 2.357 2.416 . 0 0 "[ . 1 . 2]" 1
161 1 12 ILE HB 1 12 ILE QG 2.700 . 3.600 2.337 2.311 2.357 . 0 0 "[ . 1 . 2]" 1
162 1 12 ILE H 1 12 ILE HB 2.600 . 3.500 2.211 2.192 2.223 . 0 0 "[ . 1 . 2]" 1
163 1 12 ILE H 1 12 ILE MD 2.600 . 3.500 3.334 3.295 3.384 . 0 0 "[ . 1 . 2]" 1
164 1 12 ILE H 1 12 ILE QG 2.900 . 3.900 2.081 2.049 2.116 . 0 0 "[ . 1 . 2]" 1
165 1 12 ILE H 1 12 ILE MD 2.800 . 3.800 3.119 3.092 3.152 . 0 0 "[ . 1 . 2]" 1
166 1 12 ILE HA 1 13 LEU QB 3.700 2.400 5.000 5.307 5.287 5.323 0.323 3 0 "[ . 1 . 2]" 1
167 1 12 ILE HA 1 13 LEU H 3.000 . 4.100 3.534 3.526 3.545 . 0 0 "[ . 1 . 2]" 1
168 1 12 ILE HB 1 13 LEU QD 3.000 2.400 4.000 2.203 2.173 2.232 0.227 17 0 "[ . 1 . 2]" 1
169 1 12 ILE HB 1 13 LEU H 2.800 . 3.800 2.757 2.698 2.867 . 0 0 "[ . 1 . 2]" 1
170 1 12 ILE MD 1 13 LEU H 2.600 . 4.000 4.668 4.606 4.761 0.761 1 20 [+***************-***] 1
171 1 12 ILE QG 1 13 LEU H 3.000 2.500 4.000 4.057 4.009 4.082 0.082 1 0 "[ . 1 . 2]" 1
172 1 12 ILE MD 1 13 LEU HA 3.100 . 4.200 3.151 3.059 3.246 . 0 0 "[ . 1 . 2]" 1
173 1 12 ILE MD 1 13 LEU H 3.000 . 4.000 3.380 3.331 3.470 . 0 0 "[ . 1 . 2]" 1
174 1 12 ILE H 1 13 LEU HA 3.400 2.200 4.800 5.125 5.092 5.148 0.348 3 0 "[ . 1 . 2]" 1
175 1 12 ILE H 1 13 LEU H 2.800 . 3.800 2.557 2.531 2.584 . 0 0 "[ . 1 . 2]" 1
176 1 12 ILE HA 1 14 GLN H 3.800 2.500 5.100 4.406 4.024 4.679 . 0 0 "[ . 1 . 2]" 1
177 1 12 ILE HB 1 14 GLN H 4.200 2.700 5.700 5.147 5.018 5.240 . 0 0 "[ . 1 . 2]" 1
178 1 12 ILE MD 1 14 GLN H 4.100 2.700 5.500 4.851 4.673 4.971 . 0 0 "[ . 1 . 2]" 1
179 1 12 ILE H 1 14 GLN H 3.700 2.400 5.000 4.312 4.157 4.433 . 0 0 "[ . 1 . 2]" 1
180 1 12 ILE HA 1 15 ARG QB 3.400 2.200 4.300 3.340 2.984 4.328 0.028 20 0 "[ . 1 . 2]" 1
181 1 12 ILE HA 1 15 ARG QD 3.300 2.100 4.500 3.672 2.225 4.568 0.068 19 0 "[ . 1 . 2]" 1
182 1 12 ILE HA 1 15 ARG QG 3.400 2.200 4.600 3.818 2.685 4.662 0.062 1 0 "[ . 1 . 2]" 1
183 1 12 ILE HA 1 15 ARG H 3.900 2.600 5.200 3.842 3.618 4.182 . 0 0 "[ . 1 . 2]" 1
184 1 12 ILE H 1 15 ARG H 4.900 3.200 6.600 5.350 5.133 5.683 . 0 0 "[ . 1 . 2]" 1
185 1 13 LEU HA 1 13 LEU QB 2.700 . 3.600 2.478 2.465 2.483 . 0 0 "[ . 1 . 2]" 1
186 1 13 LEU HA 1 13 LEU QD 2.400 . 3.200 2.217 2.184 2.240 . 0 0 "[ . 1 . 2]" 1
187 1 13 LEU HA 1 13 LEU HG 2.700 . 3.600 3.735 3.702 3.753 0.153 3 0 "[ . 1 . 2]" 1
188 1 13 LEU H 1 13 LEU HA 2.700 . 3.600 2.854 2.839 2.869 . 0 0 "[ . 1 . 2]" 1
189 1 13 LEU QB 1 13 LEU QD 2.600 . 3.500 2.126 2.115 2.136 . 0 0 "[ . 1 . 2]" 1
190 1 13 LEU H 1 13 LEU QB 2.600 . 3.500 2.104 2.086 2.126 . 0 0 "[ . 1 . 2]" 1
191 1 13 LEU H 1 13 LEU QD 2.600 . 3.500 2.026 1.968 2.095 . 0 0 "[ . 1 . 2]" 1
192 1 13 LEU H 1 13 LEU HG 2.900 . 3.900 3.617 3.557 3.656 . 0 0 "[ . 1 . 2]" 1
193 1 13 LEU HA 1 14 GLN H 3.000 . 4.000 3.560 3.452 3.617 . 0 0 "[ . 1 . 2]" 1
194 1 13 LEU QB 1 14 GLN H 3.100 2.300 4.200 2.841 2.664 3.129 . 0 0 "[ . 1 . 2]" 1
195 1 13 LEU QD 1 14 GLN H 4.000 2.600 5.400 4.033 3.978 4.073 . 0 0 "[ . 1 . 2]" 1
196 1 13 LEU HG 1 14 GLN H 3.200 2.100 4.500 5.208 5.055 5.441 0.941 1 20 [+*-*****************] 1
197 1 13 LEU H 1 14 GLN HA 4.200 2.700 5.700 5.248 5.213 5.304 . 0 0 "[ . 1 . 2]" 1
198 1 13 LEU H 1 14 GLN QB 4.800 3.100 5.700 4.707 4.506 4.855 . 0 0 "[ . 1 . 2]" 1
199 1 13 LEU H 1 14 GLN QG 4.200 2.900 5.700 4.415 4.136 4.656 . 0 0 "[ . 1 . 2]" 1
200 1 13 LEU H 1 14 GLN H 2.900 . 3.900 2.641 2.589 2.700 . 0 0 "[ . 1 . 2]" 1
201 1 13 LEU HA 1 15 ARG H 4.000 2.600 5.400 3.901 3.493 4.527 . 0 0 "[ . 1 . 2]" 1
202 1 14 GLN HA 1 14 GLN QB 2.700 . 3.600 2.456 2.408 2.509 . 0 0 "[ . 1 . 2]" 1
203 1 14 GLN HA 1 14 GLN QG 3.100 . 3.900 2.425 2.391 2.462 . 0 0 "[ . 1 . 2]" 1
204 1 14 GLN H 1 14 GLN HA 2.800 . 3.800 2.888 2.831 2.936 . 0 0 "[ . 1 . 2]" 1
205 1 14 GLN H 1 14 GLN QB 3.000 . 3.900 2.411 2.281 2.505 . 0 0 "[ . 1 . 2]" 1
206 1 14 GLN QE 1 14 GLN QG 3.800 2.500 5.000 2.364 2.287 2.493 0.213 18 0 "[ . 1 . 2]" 1
207 1 14 GLN H 1 14 GLN QG 3.500 2.300 4.600 2.564 2.317 2.815 . 0 0 "[ . 1 . 2]" 1
208 1 14 GLN HA 1 15 ARG H 2.600 . 3.500 3.484 3.377 3.638 0.138 3 0 "[ . 1 . 2]" 1
209 1 14 GLN QB 1 15 ARG H 3.500 2.300 4.700 3.336 2.765 3.646 . 0 0 "[ . 1 . 2]" 1
210 1 14 GLN QG 1 15 ARG H 3.900 2.800 5.300 4.568 4.390 4.675 . 0 0 "[ . 1 . 2]" 1
211 1 14 GLN H 1 15 ARG H 3.000 . 4.000 2.689 2.478 2.901 . 0 0 "[ . 1 . 2]" 1
212 1 15 ARG HA 1 15 ARG QB 2.500 . 3.400 2.432 2.396 2.558 . 0 0 "[ . 1 . 2]" 1
213 1 15 ARG HA 1 15 ARG QD 2.400 . 3.200 3.888 2.991 4.149 0.949 13 19 "[ ***********+*****-*]" 1
214 1 15 ARG HA 1 15 ARG QG 2.800 . 3.800 2.324 2.252 2.374 . 0 0 "[ . 1 . 2]" 1
215 1 15 ARG H 1 15 ARG HA 2.500 . 3.400 2.912 2.813 2.959 . 0 0 "[ . 1 . 2]" 1
216 1 15 ARG QB 1 15 ARG QD 2.900 . 3.100 2.214 2.165 2.383 . 0 0 "[ . 1 . 2]" 1
217 1 15 ARG H 1 15 ARG QB 3.100 . 4.000 2.421 2.295 2.483 . 0 0 "[ . 1 . 2]" 1
218 1 15 ARG H 1 15 ARG QD 3.100 . 4.200 4.187 3.114 4.516 0.316 19 0 "[ . 1 . 2]" 1
219 1 15 ARG H 1 15 ARG QG 3.000 . 4.100 2.768 2.451 3.969 . 0 0 "[ . 1 . 2]" 1
220 1 15 ARG HA 1 16 LYS H 2.300 . 3.100 3.238 2.974 3.576 0.476 20 0 "[ . 1 . 2]" 1
221 1 15 ARG H 1 16 LYS H 3.400 2.200 4.600 2.628 2.405 2.790 . 0 0 "[ . 1 . 2]" 1
222 1 15 ARG HA 1 17 LYS H 3.900 2.500 5.300 3.764 3.155 5.162 . 0 0 "[ . 1 . 2]" 1
223 1 15 ARG QG 1 17 LYS H 3.800 2.500 5.100 5.201 4.360 5.543 0.443 20 0 "[ . 1 . 2]" 1
224 1 16 LYS HA 1 16 LYS QB 2.200 . 3.000 2.419 2.374 2.494 . 0 0 "[ . 1 . 2]" 1
225 1 16 LYS HA 1 16 LYS QD 2.300 . 3.100 3.191 2.308 3.978 0.878 8 11 "[* **** +** -* * 2]" 1
226 1 16 LYS HA 1 16 LYS QG 2.900 . 3.900 2.614 2.325 3.033 . 0 0 "[ . 1 . 2]" 1
227 1 16 LYS H 1 16 LYS HA 2.400 . 3.200 2.782 2.146 2.955 . 0 0 "[ . 1 . 2]" 1
228 1 16 LYS H 1 16 LYS QB 2.200 . 3.000 2.658 2.367 3.444 0.444 9 0 "[ . 1 . 2]" 1
229 1 16 LYS H 1 16 LYS QG 2.800 . 3.800 2.831 2.505 3.171 . 0 0 "[ . 1 . 2]" 1
230 1 16 LYS HA 1 17 LYS H 2.700 . 3.600 3.194 2.488 3.561 . 0 0 "[ . 1 . 2]" 1
231 1 16 LYS QB 1 17 LYS H 2.800 . 3.800 3.494 2.928 4.003 0.203 19 0 "[ . 1 . 2]" 1
232 1 16 LYS H 1 17 LYS HA 2.200 . 4.100 4.527 4.221 4.911 0.811 9 7 "[ **** +1 - . *2]" 1
233 1 16 LYS H 1 17 LYS H 3.400 2.200 4.600 2.312 1.905 3.405 0.295 14 0 "[ . 1 . 2]" 1
234 1 17 LYS HA 1 17 LYS QB 2.900 . 3.900 2.436 2.216 2.550 . 0 0 "[ . 1 . 2]" 1
235 1 17 LYS HA 1 17 LYS QG 3.200 2.100 4.300 2.514 2.269 3.414 . 0 0 "[ . 1 . 2]" 1
236 1 17 LYS H 1 17 LYS HA 3.000 . 4.000 2.664 2.109 2.922 . 0 0 "[ . 1 . 2]" 1
237 1 17 LYS H 1 17 LYS QB 2.800 . 3.800 2.708 2.301 3.534 . 0 0 "[ . 1 . 2]" 1
238 1 17 LYS H 1 17 LYS QD 2.600 . 3.500 3.738 3.125 4.047 0.547 9 2 "[ - . +1 . 2]" 1
239 1 17 LYS H 1 17 LYS QG 3.000 . 4.100 2.734 1.889 3.996 0.011 1 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 8
_Distance_constraint_stats_list.Viol_count 61
_Distance_constraint_stats_list.Viol_total 369.425
_Distance_constraint_stats_list.Viol_max 0.645
_Distance_constraint_stats_list.Viol_rms 0.1857
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1154
_Distance_constraint_stats_list.Viol_average_violations_only 0.3028
_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 6 LYS 2.080 0.323 7 0 "[ . 1 . 2]"
1 7 PHE 0.020 0.020 17 0 "[ . 1 . 2]"
1 8 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ARG 16.371 0.645 11 14 "[* *-*** **+** ** * 2]"
1 10 ASP 2.080 0.323 7 0 "[ . 1 . 2]"
1 11 PHE 0.020 0.020 17 0 "[ . 1 . 2]"
1 12 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 LEU 16.371 0.645 11 14 "[* *-*** **+** ** * 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 6 LYS O 1 10 ASP H 1.900 . 2.500 2.594 2.400 2.823 0.323 7 0 "[ . 1 . 2]" 2
2 1 6 LYS O 1 10 ASP N 2.900 2.400 3.600 3.379 3.226 3.658 0.058 7 0 "[ . 1 . 2]" 2
3 1 7 PHE O 1 11 PHE H 1.900 . 2.500 2.326 2.175 2.520 0.020 17 0 "[ . 1 . 2]" 2
4 1 7 PHE O 1 11 PHE N 2.900 2.400 3.600 3.131 3.059 3.248 . 0 0 "[ . 1 . 2]" 2
5 1 8 PHE O 1 12 ILE H 1.900 . 2.500 2.188 2.108 2.326 . 0 0 "[ . 1 . 2]" 2
6 1 8 PHE O 1 12 ILE N 2.900 2.400 3.600 3.174 3.101 3.301 . 0 0 "[ . 1 . 2]" 2
7 1 9 ARG O 1 13 LEU H 1.900 . 2.500 3.016 2.922 3.145 0.645 11 14 "[* *-*** **+** ** * 2]" 2
8 1 9 ARG O 1 13 LEU N 2.900 2.400 3.600 3.903 3.823 4.006 0.406 11 0 "[ . 1 . 2]" 2
stop_
save_
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