NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
532124 |
2l2z   |
17156 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l2z
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 155
_Distance_constraint_stats_list.Viol_count 191
_Distance_constraint_stats_list.Viol_total 861.848
_Distance_constraint_stats_list.Viol_max 0.708
_Distance_constraint_stats_list.Viol_rms 0.0750
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0139
_Distance_constraint_stats_list.Viol_average_violations_only 0.2256
_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 QUA 23.773 0.708 20 13 "[ * -**** 1****.** +]"
1 2 ILE 0.008 0.008 11 0 "[ . 1 . 2]"
1 3 ALA 6.628 0.285 14 0 "[ . 1 . 2]"
1 4 DHA 0.423 0.035 1 0 "[ . 1 . 2]"
1 5 ALA 0.601 0.051 19 0 "[ . 1 . 2]"
1 6 SER 6.415 0.328 16 0 "[ . 1 . 2]"
1 7 . 6.567 0.328 16 0 "[ . 1 . 2]"
1 8 THR 28.873 0.708 20 19 [*********1****-****+]
1 10 . 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 . 11.227 0.638 2 17 "[*+*** ***1****- ****]"
1 12 . 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 . 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 . 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 . 0.009 0.007 5 0 "[ . 1 . 2]"
1 17 DHA 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 DHA 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 NH2 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 1 QUA HC3 1 1 QUA HC8 5.180 . 6.500 5.752 5.750 5.755 . 0 0 "[ . 1 . 2]" 1
2 1 1 QUA H13 1 1 QUA HC5 1.920 . 2.290 2.051 2.044 2.065 . 0 0 "[ . 1 . 2]" 1
3 1 1 QUA HC5 1 1 QUA HC6 2.120 . 2.790 2.346 2.344 2.348 . 0 0 "[ . 1 . 2]" 1
4 1 1 QUA HC5 1 1 QUA HC71 4.390 . 6.500 4.168 4.166 4.170 . 0 0 "[ . 1 . 2]" 1
5 1 1 QUA HC5 1 1 QUA HC8 4.520 . 6.500 4.917 4.916 4.919 . 0 0 "[ . 1 . 2]" 1
6 1 1 QUA HC6 1 1 QUA HC71 2.480 . 3.250 2.472 2.471 2.474 . 0 0 "[ . 1 . 2]" 1
7 1 1 QUA HC6 1 1 QUA HC8 4.000 . 6.000 4.348 4.346 4.350 . 0 0 "[ . 1 . 2]" 1
8 1 1 QUA H13 1 1 QUA HC6 4.180 . 6.370 4.391 4.382 4.407 . 0 0 "[ . 1 . 2]" 1
9 1 1 QUA HC71 1 1 QUA HC8 2.280 . 2.800 2.577 2.573 2.581 . 0 0 "[ . 1 . 2]" 1
10 1 1 QUA H13 1 1 QUA HC8 5.490 . 6.500 6.045 6.041 6.052 . 0 0 "[ . 1 . 2]" 1
11 1 2 ILE HA 1 2 ILE HB 2.560 . 3.220 2.531 2.508 2.561 . 0 0 "[ . 1 . 2]" 1
12 1 2 ILE HA 1 2 ILE MG 2.650 . 3.350 2.225 2.205 2.240 . 0 0 "[ . 1 . 2]" 1
13 1 2 ILE HB 1 2 ILE HG13 2.890 . 4.140 2.512 2.483 2.546 . 0 0 "[ . 1 . 2]" 1
14 1 2 ILE HB 1 2 ILE MG 2.380 . 3.230 2.128 2.126 2.129 . 0 0 "[ . 1 . 2]" 1
15 1 3 ALA H 1 3 ALA HA 2.250 . 2.760 2.843 2.831 2.860 0.100 14 0 "[ . 1 . 2]" 1
16 1 3 ALA H 1 3 ALA MB 2.680 . 3.400 2.790 2.747 2.819 . 0 0 "[ . 1 . 2]" 1
17 1 3 ALA HA 1 3 ALA MB 2.230 . 2.980 2.130 2.129 2.132 . 0 0 "[ . 1 . 2]" 1
18 1 4 DHA H 1 4 DHA HB1 3.300 . 4.660 3.691 3.686 3.694 . 0 0 "[ . 1 . 2]" 1
19 1 4 DHA H 1 4 DHA HB2 3.600 . 5.220 4.175 4.173 4.177 . 0 0 "[ . 1 . 2]" 1
20 1 4 DHA HB1 1 4 DHA HB2 1.520 . 2.200 1.858 1.857 1.859 . 0 0 "[ . 1 . 2]" 1
21 1 5 ALA H 1 5 ALA HA 2.730 . 3.480 2.921 2.918 2.925 . 0 0 "[ . 1 . 2]" 1
22 1 5 ALA H 1 5 ALA MB 2.820 2.030 3.610 2.590 2.574 2.606 . 0 0 "[ . 1 . 2]" 1
23 1 5 ALA HA 1 5 ALA MB 2.130 . 2.580 2.108 2.103 2.113 . 0 0 "[ . 1 . 2]" 1
24 1 6 SER H 1 6 SER QB 3.950 . 5.900 3.461 3.456 3.466 . 0 0 "[ . 1 . 2]" 1
25 1 8 THR H 1 8 THR HA 2.400 . 3.120 2.904 2.895 2.914 . 0 0 "[ . 1 . 2]" 1
26 1 8 THR H 1 8 THR MG 2.650 . 3.350 2.795 2.712 2.894 . 0 0 "[ . 1 . 2]" 1
27 1 8 THR HA 1 8 THR HB 2.450 . 3.050 2.672 2.634 2.712 . 0 0 "[ . 1 . 2]" 1
28 1 8 THR HA 1 8 THR MG 3.250 2.200 4.300 3.166 3.145 3.184 . 0 0 "[ . 1 . 2]" 1
29 1 10 . HA 1 10 . HB2 3.140 . 4.620 2.344 2.342 2.347 . 0 0 "[ . 1 . 2]" 1
30 1 10 . HA 1 10 . HB3 2.620 . 3.480 3.004 3.003 3.006 . 0 0 "[ . 1 . 2]" 1
31 1 10 . HB2 1 10 . HB3 1.760 . 2.200 1.784 1.783 1.785 . 0 0 "[ . 1 . 2]" 1
32 1 11 . H 1 11 . HA 2.590 . 3.600 2.944 2.939 2.947 . 0 0 "[ . 1 . 2]" 1
33 1 11 . H 1 11 . HG1 2.560 . 3.220 2.210 2.158 2.262 . 0 0 "[ . 1 . 2]" 1
34 1 11 . HA 1 11 . HG1 2.920 2.070 3.770 3.429 3.413 3.449 . 0 0 "[ . 1 . 2]" 1
35 1 13 THR H 1 13 THR HA 2.530 . 3.330 2.951 2.949 2.953 . 0 0 "[ . 1 . 2]" 1
36 1 13 THR H 1 13 THR HB 3.500 . 5.030 3.783 3.765 3.808 . 0 0 "[ . 1 . 2]" 1
37 1 13 THR H 1 13 THR MG 2.630 . 3.320 2.819 2.748 2.872 . 0 0 "[ . 1 . 2]" 1
38 1 13 THR HA 1 13 THR HB 2.410 . 2.990 2.488 2.479 2.494 . 0 0 "[ . 1 . 2]" 1
39 1 13 THR HA 1 13 THR MG 2.380 . 2.950 2.336 2.322 2.362 . 0 0 "[ . 1 . 2]" 1
40 1 13 THR HB 1 13 THR MG 2.110 . 2.780 2.136 2.134 2.138 . 0 0 "[ . 1 . 2]" 1
41 1 15 . HA 1 15 . HB3 3.140 2.150 4.130 2.440 2.435 2.445 . 0 0 "[ . 1 . 2]" 1
42 1 17 DHA H 1 17 DHA HB1 3.440 . 4.920 3.704 3.699 3.706 . 0 0 "[ . 1 . 2]" 1
43 1 17 DHA H 1 17 DHA HB2 3.870 . 5.740 4.195 4.192 4.197 . 0 0 "[ . 1 . 2]" 1
44 1 17 DHA HB1 1 17 DHA HB2 1.960 . 2.340 1.867 1.866 1.868 . 0 0 "[ . 1 . 2]" 1
45 1 18 DHA H 1 18 DHA HB1 3.820 . 6.010 3.703 3.697 3.706 . 0 0 "[ . 1 . 2]" 1
46 1 18 DHA HB1 1 18 DHA HB2 2.090 . 2.530 1.867 1.866 1.868 . 0 0 "[ . 1 . 2]" 1
47 1 19 NH2 HN1 1 19 NH2 HN2 1.470 . 2.200 1.707 1.706 1.708 . 0 0 "[ . 1 . 2]" 1
48 1 1 QUA HC5 1 2 ILE HA 6.020 . 6.500 5.843 5.836 5.848 . 0 0 "[ . 1 . 2]" 1
49 1 1 QUA HC6 1 2 ILE HA 4.590 . 6.500 4.496 4.484 4.511 . 0 0 "[ . 1 . 2]" 1
50 1 1 QUA HC6 1 2 ILE HB 5.960 . 6.500 5.926 5.898 5.950 . 0 0 "[ . 1 . 2]" 1
51 1 1 QUA HC6 1 2 ILE HG12 5.120 . 6.500 4.144 4.031 4.220 . 0 0 "[ . 1 . 2]" 1
52 1 1 QUA HC6 1 2 ILE MG 4.040 . 6.080 3.529 3.466 3.604 . 0 0 "[ . 1 . 2]" 1
53 1 1 QUA HC71 1 2 ILE HA 2.210 . 2.700 2.363 2.347 2.382 . 0 0 "[ . 1 . 2]" 1
54 1 1 QUA HC71 1 2 ILE HB 4.550 . 6.500 4.299 4.251 4.352 . 0 0 "[ . 1 . 2]" 1
55 1 1 QUA HC71 1 2 ILE MG 2.930 2.070 3.790 2.427 2.368 2.482 . 0 0 "[ . 1 . 2]" 1
56 1 1 QUA HC8 1 2 ILE HA 2.080 . 2.510 2.159 2.118 2.186 . 0 0 "[ . 1 . 2]" 1
57 1 1 QUA HC8 1 2 ILE HB 4.720 . 6.500 4.601 4.569 4.634 . 0 0 "[ . 1 . 2]" 1
58 1 1 QUA HC8 1 2 ILE HG13 5.970 . 6.500 5.160 5.067 5.237 . 0 0 "[ . 1 . 2]" 1
59 1 2 ILE HA 1 3 ALA H 3.270 . 4.600 3.406 3.357 3.445 . 0 0 "[ . 1 . 2]" 1
60 1 2 ILE HA 1 3 ALA HA 4.150 . 6.310 4.513 4.498 4.528 . 0 0 "[ . 1 . 2]" 1
61 1 2 ILE HA 1 3 ALA MB 3.220 . 5.030 4.479 4.461 4.512 . 0 0 "[ . 1 . 2]" 1
62 1 2 ILE HB 1 3 ALA H 3.100 2.140 4.060 3.947 3.857 4.068 0.008 11 0 "[ . 1 . 2]" 1
63 1 2 ILE HG12 1 3 ALA H 3.440 . 4.920 3.270 3.162 3.374 . 0 0 "[ . 1 . 2]" 1
64 1 2 ILE HG13 1 3 ALA H 2.980 2.090 3.870 2.597 2.387 2.868 . 0 0 "[ . 1 . 2]" 1
65 1 2 ILE MG 1 3 ALA H 3.350 2.230 4.470 4.162 4.114 4.211 . 0 0 "[ . 1 . 2]" 1
66 1 3 ALA H 1 4 DHA HB1 3.310 . 4.960 4.563 4.520 4.591 . 0 0 "[ . 1 . 2]" 1
67 1 3 ALA HA 1 4 DHA H 2.010 . 2.410 2.122 2.115 2.130 . 0 0 "[ . 1 . 2]" 1
68 1 3 ALA MB 1 4 DHA H 2.520 . 3.150 3.042 3.005 3.069 . 0 0 "[ . 1 . 2]" 1
69 1 3 ALA MB 1 4 DHA HB1 3.740 . 5.490 4.303 4.282 4.325 . 0 0 "[ . 1 . 2]" 1
70 1 3 ALA MB 1 4 DHA HB2 4.580 . 6.500 5.526 5.505 5.538 . 0 0 "[ . 1 . 2]" 1
71 1 4 DHA H 1 5 ALA H 4.150 . 6.500 4.348 4.341 4.353 . 0 0 "[ . 1 . 2]" 1
72 1 4 DHA H 1 5 ALA HA 3.630 . 5.280 4.535 4.524 4.559 . 0 0 "[ . 1 . 2]" 1
73 1 4 DHA H 1 5 ALA MB 3.220 . 4.770 4.533 4.520 4.545 . 0 0 "[ . 1 . 2]" 1
74 1 4 DHA HB1 1 5 ALA H 3.810 2.360 5.260 3.441 3.433 3.452 . 0 0 "[ . 1 . 2]" 1
75 1 4 DHA HB1 1 5 ALA MB 3.270 . 4.880 4.698 4.683 4.708 . 0 0 "[ . 1 . 2]" 1
76 1 4 DHA HB2 1 5 ALA H 1.820 . 2.200 1.769 1.757 1.781 . 0 0 "[ . 1 . 2]" 1
77 1 4 DHA HB2 1 5 ALA HA 4.820 . 6.500 4.458 4.455 4.462 . 0 0 "[ . 1 . 2]" 1
78 1 4 DHA HB2 1 5 ALA MB 3.610 . 5.240 3.467 3.455 3.474 . 0 0 "[ . 1 . 2]" 1
79 1 5 ALA H 1 6 SER H 4.170 . 6.500 4.097 4.070 4.130 . 0 0 "[ . 1 . 2]" 1
80 1 5 ALA HA 1 6 SER H 2.140 . 2.600 2.149 2.141 2.155 . 0 0 "[ . 1 . 2]" 1
81 1 5 ALA HA 1 6 SER QB 5.190 . 6.500 4.662 4.656 4.668 . 0 0 "[ . 1 . 2]" 1
82 1 5 ALA MB 1 6 SER H 3.710 . 5.430 3.304 3.278 3.333 . 0 0 "[ . 1 . 2]" 1
83 1 5 ALA MB 1 6 SER QB 4.150 . 6.300 3.952 3.937 3.965 . 0 0 "[ . 1 . 2]" 1
84 1 6 SER QB 1 7 . HB 3.100 . 4.300 4.621 4.615 4.628 0.328 16 0 "[ . 1 . 2]" 1
85 1 7 . HB 1 8 THR H 3.800 . 5.970 4.532 4.527 4.538 . 0 0 "[ . 1 . 2]" 1
86 1 7 . HB 1 8 THR HA 4.400 . 6.500 5.148 5.126 5.161 . 0 0 "[ . 1 . 2]" 1
87 1 7 . HB 1 8 THR HB 4.880 . 6.500 5.286 5.209 5.364 . 0 0 "[ . 1 . 2]" 1
88 1 10 . HA 1 11 . H 3.070 2.120 4.020 3.340 3.286 3.363 . 0 0 "[ . 1 . 2]" 1
89 1 10 . HA 1 11 . HA 4.030 . 6.060 4.409 4.365 4.436 . 0 0 "[ . 1 . 2]" 1
90 1 10 . HA 1 11 . HG1 3.460 2.260 4.660 3.971 3.942 4.004 . 0 0 "[ . 1 . 2]" 1
91 1 10 . HB2 1 11 . H 4.460 . 6.500 4.455 4.426 4.506 . 0 0 "[ . 1 . 2]" 1
92 1 10 . HB3 1 11 . H 4.240 . 6.500 3.585 3.517 3.708 . 0 0 "[ . 1 . 2]" 1
93 1 10 . HB3 1 11 . HA 4.660 . 6.500 4.743 4.692 4.811 . 0 0 "[ . 1 . 2]" 1
94 1 11 . HA 1 12 . HB 3.510 . 5.360 5.114 5.111 5.116 . 0 0 "[ . 1 . 2]" 1
95 1 12 . HB 1 13 THR HA 4.670 . 6.500 5.013 5.003 5.022 . 0 0 "[ . 1 . 2]" 1
96 1 12 . HB 1 13 THR MG 3.400 . 5.140 4.709 4.640 4.739 . 0 0 "[ . 1 . 2]" 1
97 1 15 . HB2 1 16 . HB 5.220 . 6.500 5.657 5.540 5.751 . 0 0 "[ . 1 . 2]" 1
98 1 16 . HB 1 17 DHA H 4.760 . 6.500 4.505 4.501 4.508 . 0 0 "[ . 1 . 2]" 1
99 1 16 . HB 1 17 DHA HB1 4.730 . 6.500 4.970 4.951 4.987 . 0 0 "[ . 1 . 2]" 1
100 1 17 DHA H 1 18 DHA H 3.620 . 5.260 4.355 4.351 4.360 . 0 0 "[ . 1 . 2]" 1
101 1 17 DHA H 1 18 DHA HB1 4.730 . 6.500 4.362 4.344 4.378 . 0 0 "[ . 1 . 2]" 1
102 1 17 DHA HB1 1 18 DHA H 5.070 . 6.500 3.438 3.430 3.447 . 0 0 "[ . 1 . 2]" 1
103 1 17 DHA HB2 1 18 DHA H 2.180 . 2.650 1.733 1.724 1.742 . 0 0 "[ . 1 . 2]" 1
104 1 18 DHA HB1 1 19 NH2 HN1 4.430 . 6.500 4.855 4.852 4.857 . 0 0 "[ . 1 . 2]" 1
105 1 18 DHA HB2 1 19 NH2 HN1 3.450 2.260 4.640 3.384 3.380 3.388 . 0 0 "[ . 1 . 2]" 1
106 1 18 DHA HB2 1 19 NH2 HN2 2.320 . 3.130 1.773 1.768 1.777 . 0 0 "[ . 1 . 2]" 1
107 1 1 QUA HC3 1 13 THR MG 4.580 . 6.500 5.197 5.166 5.220 . 0 0 "[ . 1 . 2]" 1
108 1 1 QUA HC8 1 13 THR H 4.350 . 6.500 5.279 5.208 5.344 . 0 0 "[ . 1 . 2]" 1
109 1 6 SER H 1 15 . HB3 5.560 . 6.500 4.391 4.375 4.403 . 0 0 "[ . 1 . 2]" 1
110 1 6 SER QB 1 15 . HB3 2.480 . 3.100 2.180 2.178 2.181 . 0 0 "[ . 1 . 2]" 1
111 1 1 QUA HC3 1 3 ALA MB 4.870 . 6.500 6.542 6.516 6.557 0.057 10 0 "[ . 1 . 2]" 1
112 1 1 QUA HC3 1 4 DHA H 4.000 . 6.390 4.942 4.910 5.006 . 0 0 "[ . 1 . 2]" 1
113 1 1 QUA HC3 1 4 DHA HB1 3.310 2.220 4.400 4.421 4.406 4.435 0.035 1 0 "[ . 1 . 2]" 1
114 1 1 QUA HC3 1 5 ALA H 2.630 . 3.320 3.349 3.305 3.371 0.051 19 0 "[ . 1 . 2]" 1
115 1 1 QUA HC3 1 5 ALA HA 4.750 . 6.500 4.768 4.642 4.846 . 0 0 "[ . 1 . 2]" 1
116 1 1 QUA HC3 1 5 ALA MB 5.150 . 6.500 5.175 5.091 5.225 . 0 0 "[ . 1 . 2]" 1
117 1 1 QUA HC3 1 6 SER H 4.330 . 6.500 4.849 4.733 4.967 . 0 0 "[ . 1 . 2]" 1
118 1 1 QUA HC3 1 7 . HB 3.040 2.120 3.960 3.938 3.850 3.987 0.027 12 0 "[ . 1 . 2]" 1
119 1 1 QUA HC3 1 8 THR HA 3.340 . 5.020 5.544 5.385 5.728 0.708 20 13 "[ * -**** 1****.** +]" 1
120 1 1 QUA HC3 1 8 THR HB 3.300 2.210 4.390 3.694 3.536 3.844 . 0 0 "[ . 1 . 2]" 1
121 1 1 QUA HC3 1 8 THR MG 4.010 . 6.020 4.652 4.498 4.808 . 0 0 "[ . 1 . 2]" 1
122 1 1 QUA HC5 1 3 ALA H 3.140 . 4.870 5.076 4.984 5.155 0.285 14 0 "[ . 1 . 2]" 1
123 1 1 QUA HC6 1 3 ALA H 4.990 . 6.500 4.767 4.703 4.822 . 0 0 "[ . 1 . 2]" 1
124 1 1 QUA HC71 1 3 ALA H 4.660 . 6.500 4.273 4.212 4.335 . 0 0 "[ . 1 . 2]" 1
125 1 1 QUA HC8 1 3 ALA H 3.210 2.180 4.240 3.650 3.555 3.783 . 0 0 "[ . 1 . 2]" 1
126 1 1 QUA HC8 1 11 . HG1 3.860 . 5.730 4.756 4.400 4.938 . 0 0 "[ . 1 . 2]" 1
127 1 1 QUA H13 1 7 . HB 4.130 . 6.260 4.565 4.328 4.716 . 0 0 "[ . 1 . 2]" 1
128 1 1 QUA H13 1 8 THR HA 3.340 . 5.010 5.368 5.138 5.583 0.573 20 3 "[ - . 1 . * +]" 1
129 1 3 ALA HA 1 13 THR HB 4.560 . 6.500 5.458 5.394 5.497 . 0 0 "[ . 1 . 2]" 1
130 1 3 ALA HA 1 13 THR MG 2.750 . 3.510 3.346 3.293 3.423 . 0 0 "[ . 1 . 2]" 1
131 1 4 DHA H 1 13 THR HB 3.420 . 4.880 4.104 4.047 4.139 . 0 0 "[ . 1 . 2]" 1
132 1 4 DHA H 1 13 THR MG 2.450 . 3.050 2.744 2.652 2.824 . 0 0 "[ . 1 . 2]" 1
133 1 5 ALA HA 1 13 THR HA 4.700 . 6.500 4.599 4.551 4.642 . 0 0 "[ . 1 . 2]" 1
134 1 5 ALA HA 1 13 THR HB 2.440 . 3.040 2.534 2.471 2.584 . 0 0 "[ . 1 . 2]" 1
135 1 5 ALA HA 1 13 THR MG 3.670 . 5.360 3.760 3.691 3.827 . 0 0 "[ . 1 . 2]" 1
136 1 5 ALA MB 1 13 THR HB 4.220 . 6.440 4.089 4.039 4.135 . 0 0 "[ . 1 . 2]" 1
137 1 5 ALA MB 1 16 . HB 4.920 . 6.500 6.350 6.108 6.507 0.007 5 0 "[ . 1 . 2]" 1
138 1 6 SER H 1 13 THR HA 4.350 . 6.500 4.199 4.171 4.226 . 0 0 "[ . 1 . 2]" 1
139 1 6 SER H 1 13 THR HB 2.610 . 3.290 2.951 2.911 2.983 . 0 0 "[ . 1 . 2]" 1
140 1 6 SER H 1 13 THR MG 4.570 . 6.500 4.496 4.459 4.524 . 0 0 "[ . 1 . 2]" 1
141 1 8 THR H 1 14 . HB 2.730 . 3.470 2.574 2.472 2.687 . 0 0 "[ . 1 . 2]" 1
142 1 8 THR HA 1 11 . H 3.310 . 5.230 5.791 5.723 5.868 0.638 2 17 "[*+*** ***1****- ****]" 1
143 1 8 THR HA 1 14 . HB 3.680 . 6.040 5.178 5.069 5.275 . 0 0 "[ . 1 . 2]" 1
144 1 8 THR HB 1 13 THR H 4.910 . 6.500 4.651 4.482 4.888 . 0 0 "[ . 1 . 2]" 1
145 1 8 THR MG 1 10 . HA 4.110 . 6.220 4.386 4.307 4.531 . 0 0 "[ . 1 . 2]" 1
146 1 8 THR MG 1 11 . H 2.450 . 3.050 2.182 2.126 2.262 . 0 0 "[ . 1 . 2]" 1
147 1 8 THR MG 1 11 . HA 5.090 . 6.500 4.479 4.377 4.574 . 0 0 "[ . 1 . 2]" 1
148 1 8 THR MG 1 11 . HG1 3.460 2.260 4.660 2.737 2.584 2.881 . 0 0 "[ . 1 . 2]" 1
149 1 8 THR MG 1 13 THR H 2.650 . 3.350 2.639 2.511 2.752 . 0 0 "[ . 1 . 2]" 1
150 1 8 THR MG 1 13 THR HA 4.050 . 6.100 4.719 4.574 4.831 . 0 0 "[ . 1 . 2]" 1
151 1 8 THR MG 1 13 THR HB 4.480 . 6.500 4.811 4.620 4.919 . 0 0 "[ . 1 . 2]" 1
152 1 8 THR MG 1 14 . HB 4.480 . 6.500 3.698 3.561 3.804 . 0 0 "[ . 1 . 2]" 1
153 1 11 . H 1 13 THR H 3.970 . 6.340 4.260 4.214 4.300 . 0 0 "[ . 1 . 2]" 1
154 1 15 . HB2 1 17 DHA H 5.140 . 6.500 4.849 4.467 5.259 . 0 0 "[ . 1 . 2]" 1
155 1 15 . HB3 1 17 DHA H 4.910 . 6.500 3.964 3.725 4.278 . 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 20
_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 1 QUA 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 DHA 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 . 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 . 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 . 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 DHA 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 DHA 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 1 QUA H13 1 3 ALA HA 4.110 . 6.500 5.710 5.704 5.715 . 0 0 "[ . 1 . 2]" 2
2 1 1 QUA HC3 1 3 ALA HA 6.500 . 6.500 5.906 5.882 5.930 . 0 0 "[ . 1 . 2]" 2
3 1 1 QUA HC3 1 1 QUA HC5 3.650 . 5.640 4.219 4.152 4.311 . 0 0 "[ . 1 . 2]" 2
4 1 1 QUA HC5 1 8 THR HB 2.800 2.020 3.580 2.969 2.920 3.034 . 0 0 "[ . 1 . 2]" 2
5 1 1 QUA HC8 1 2 ILE MD 3.800 . 5.960 3.379 3.292 3.441 . 0 0 "[ . 1 . 2]" 2
6 1 1 QUA HC8 1 3 ALA HA 3.300 2.210 4.390 4.042 3.927 4.098 . 0 0 "[ . 1 . 2]" 2
7 1 1 QUA HC8 1 2 ILE MG 3.230 2.180 4.280 3.402 3.312 3.467 . 0 0 "[ . 1 . 2]" 2
8 1 1 QUA H13 1 3 ALA H 3.810 . 6.350 5.327 5.274 5.374 . 0 0 "[ . 1 . 2]" 2
9 1 3 ALA HA 1 13 THR H 3.400 . 5.420 5.076 5.062 5.090 . 0 0 "[ . 1 . 2]" 2
10 1 4 DHA HB1 1 5 ALA HA 4.490 . 6.500 4.422 4.386 4.455 . 0 0 "[ . 1 . 2]" 2
11 1 1 QUA H13 1 1 QUA HC3 2.850 2.040 3.660 3.325 3.318 3.333 . 0 0 "[ . 1 . 2]" 2
12 1 5 ALA MB 1 6 SER QB 3.710 . 5.430 3.129 3.099 3.170 . 0 0 "[ . 1 . 2]" 2
13 1 5 ALA HA 1 6 SER QB 5.050 . 6.500 3.752 3.731 3.784 . 0 0 "[ . 1 . 2]" 2
14 1 6 SER H 1 6 SER QB 3.160 2.160 4.160 2.733 2.720 2.745 . 0 0 "[ . 1 . 2]" 2
15 1 1 QUA H13 1 7 . HB 4.840 . 6.500 4.464 4.258 4.591 . 0 0 "[ . 1 . 2]" 2
16 1 2 ILE HA 1 3 ALA HA 4.000 . 6.400 4.399 4.346 4.430 . 0 0 "[ . 1 . 2]" 2
17 1 3 ALA HA 1 4 DHA HB1 4.500 . 6.500 4.790 4.780 4.797 . 0 0 "[ . 1 . 2]" 2
18 1 6 SER QB 1 15 . HA 3.140 2.160 4.120 2.369 2.356 2.383 . 0 0 "[ . 1 . 2]" 2
19 1 6 SER QB 1 15 . HB3 1.870 . 2.220 1.694 1.693 1.694 . 0 0 "[ . 1 . 2]" 2
20 1 17 DHA H 1 17 DHA HB2 3.880 . 6.130 4.126 4.123 4.129 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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