NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
532098 |
2l2x   |
17154 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l2x
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 122
_Distance_constraint_stats_list.Viol_count 55
_Distance_constraint_stats_list.Viol_total 80.151
_Distance_constraint_stats_list.Viol_max 0.203
_Distance_constraint_stats_list.Viol_rms 0.0135
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0016
_Distance_constraint_stats_list.Viol_average_violations_only 0.0729
_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 0.393 0.042 13 0 "[ . 1 . 2]"
1 2 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ALA 0.008 0.008 17 0 "[ . 1 . 2]"
1 4 DHA 1.377 0.095 4 0 "[ . 1 . 2]"
1 5 ALA 0.984 0.095 4 0 "[ . 1 . 2]"
1 6 SER 0.017 0.017 6 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 12 . 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 THR 0.025 0.017 6 0 "[ . 1 . 2]"
1 14 . 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 . 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 . 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 DHA 2.606 0.203 1 0 "[ . 1 . 2]"
1 18 NH2 2.606 0.203 1 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 HC5 1 1 QUA HC6 2.180 . 2.770 2.343 2.340 2.346 . 0 0 "[ . 1 . 2]" 1
2 1 1 QUA HC5 1 1 QUA HC71 5.060 . 6.500 4.166 4.162 4.170 . 0 0 "[ . 1 . 2]" 1
3 1 1 QUA H13 1 1 QUA HC5 2.030 . 2.440 2.049 2.037 2.067 . 0 0 "[ . 1 . 2]" 1
4 1 1 QUA HC6 1 1 QUA HC71 2.260 . 2.900 2.474 2.472 2.475 . 0 0 "[ . 1 . 2]" 1
5 1 1 QUA HC6 1 1 QUA HC8 4.190 . 6.390 4.348 4.346 4.351 . 0 0 "[ . 1 . 2]" 1
6 1 1 QUA H13 1 1 QUA HC6 4.800 . 6.500 4.387 4.375 4.407 . 0 0 "[ . 1 . 2]" 1
7 1 1 QUA HC71 1 1 QUA HC8 2.460 . 3.070 2.580 2.573 2.586 . 0 0 "[ . 1 . 2]" 1
8 1 2 ILE HA 1 2 ILE HB 2.590 . 3.260 2.546 2.490 2.580 . 0 0 "[ . 1 . 2]" 1
9 1 2 ILE HA 1 2 ILE MG 2.690 . 3.420 2.216 2.188 2.239 . 0 0 "[ . 1 . 2]" 1
10 1 3 ALA H 1 3 ALA HA 2.720 . 3.460 2.888 2.868 2.909 . 0 0 "[ . 1 . 2]" 1
11 1 3 ALA H 1 3 ALA MB 3.000 2.100 3.900 2.747 2.688 2.790 . 0 0 "[ . 1 . 2]" 1
12 1 3 ALA HA 1 3 ALA MB 2.470 . 3.230 2.129 2.128 2.131 . 0 0 "[ . 1 . 2]" 1
13 1 4 DHA H 1 4 DHA HB1 3.300 2.210 4.390 3.705 3.700 3.707 . 0 0 "[ . 1 . 2]" 1
14 1 4 DHA H 1 4 DHA HB2 3.550 . 5.120 4.195 4.193 4.197 . 0 0 "[ . 1 . 2]" 1
15 1 4 DHA HB1 1 4 DHA HB2 1.590 . 2.200 1.867 1.866 1.868 . 0 0 "[ . 1 . 2]" 1
16 1 5 ALA H 1 5 ALA HA 2.750 . 3.500 2.950 2.948 2.952 . 0 0 "[ . 1 . 2]" 1
17 1 5 ALA H 1 5 ALA MB 2.820 2.030 3.610 2.484 2.456 2.516 . 0 0 "[ . 1 . 2]" 1
18 1 5 ALA HA 1 5 ALA MB 2.380 . 3.090 2.128 2.127 2.130 . 0 0 "[ . 1 . 2]" 1
19 1 6 SER H 1 6 SER HB2 3.470 . 4.970 3.710 3.702 3.719 . 0 0 "[ . 1 . 2]" 1
20 1 8 THR H 1 8 THR HA 2.760 . 3.900 2.946 2.942 2.950 . 0 0 "[ . 1 . 2]" 1
21 1 8 THR H 1 8 THR HB 3.050 2.120 3.980 3.260 3.230 3.303 . 0 0 "[ . 1 . 2]" 1
22 1 8 THR HA 1 8 THR HB 2.600 . 3.270 2.411 2.402 2.418 . 0 0 "[ . 1 . 2]" 1
23 1 8 THR H 1 8 THR MG 2.650 . 3.350 2.086 2.065 2.110 . 0 0 "[ . 1 . 2]" 1
24 1 8 THR HA 1 8 THR MG 3.490 2.270 4.710 3.209 3.205 3.212 . 0 0 "[ . 1 . 2]" 1
25 1 11 . H 1 11 . HA 2.820 . 4.210 2.908 2.903 2.915 . 0 0 "[ . 1 . 2]" 1
26 1 11 . H 1 11 . HG1 2.630 . 3.320 2.451 2.256 2.574 . 0 0 "[ . 1 . 2]" 1
27 1 11 . HA 1 11 . HG1 3.150 2.160 4.140 2.860 2.736 3.136 . 0 0 "[ . 1 . 2]" 1
28 1 13 THR H 1 13 THR HA 2.710 . 3.810 2.945 2.940 2.948 . 0 0 "[ . 1 . 2]" 1
29 1 13 THR H 1 13 THR HB 3.370 2.230 4.510 3.822 3.804 3.845 . 0 0 "[ . 1 . 2]" 1
30 1 13 THR H 1 13 THR MG 2.760 . 3.520 2.958 2.877 3.006 . 0 0 "[ . 1 . 2]" 1
31 1 13 THR HA 1 13 THR HB 2.580 . 3.250 2.500 2.489 2.509 . 0 0 "[ . 1 . 2]" 1
32 1 13 THR HA 1 13 THR MG 2.570 . 3.230 2.328 2.313 2.345 . 0 0 "[ . 1 . 2]" 1
33 1 13 THR HB 1 13 THR MG 2.250 . 2.880 2.137 2.136 2.138 . 0 0 "[ . 1 . 2]" 1
34 1 15 . HB2 1 15 . HB3 2.100 . 2.540 1.758 1.757 1.760 . 0 0 "[ . 1 . 2]" 1
35 1 17 DHA H 1 17 DHA HB1 3.310 2.220 4.400 3.698 3.694 3.701 . 0 0 "[ . 1 . 2]" 1
36 1 17 DHA H 1 17 DHA HB2 3.730 . 5.470 4.195 4.186 4.201 . 0 0 "[ . 1 . 2]" 1
37 1 17 DHA HB1 1 17 DHA HB2 1.850 . 2.200 1.861 1.857 1.864 . 0 0 "[ . 1 . 2]" 1
38 1 18 NH2 HN1 1 18 NH2 HN2 1.610 . 2.200 1.705 1.702 1.709 . 0 0 "[ . 1 . 2]" 1
39 1 1 QUA HC6 1 2 ILE HA 5.280 . 6.500 4.456 4.431 4.476 . 0 0 "[ . 1 . 2]" 1
40 1 1 QUA HC6 1 2 ILE MG 4.190 . 6.500 3.510 3.416 3.612 . 0 0 "[ . 1 . 2]" 1
41 1 1 QUA HC71 1 2 ILE HA 2.650 . 3.350 2.310 2.277 2.335 . 0 0 "[ . 1 . 2]" 1
42 1 1 QUA HC71 1 2 ILE MG 3.050 2.120 3.980 2.451 2.362 2.520 . 0 0 "[ . 1 . 2]" 1
43 1 1 QUA HC8 1 2 ILE HA 2.130 . 2.580 2.207 2.171 2.276 . 0 0 "[ . 1 . 2]" 1
44 1 1 QUA HC8 1 2 ILE HB 5.390 . 6.500 4.628 4.578 4.671 . 0 0 "[ . 1 . 2]" 1
45 1 1 QUA HC8 1 2 ILE MG 4.900 . 6.500 3.887 3.822 3.963 . 0 0 "[ . 1 . 2]" 1
46 1 2 ILE HA 1 3 ALA H 3.290 2.210 4.370 3.468 3.421 3.505 . 0 0 "[ . 1 . 2]" 1
47 1 2 ILE HA 1 3 ALA HA 4.190 . 6.500 4.541 4.526 4.558 . 0 0 "[ . 1 . 2]" 1
48 1 2 ILE HB 1 3 ALA H 3.340 2.230 4.450 3.797 3.633 3.942 . 0 0 "[ . 1 . 2]" 1
49 1 2 ILE HG12 1 3 ALA H 3.840 . 6.050 3.189 3.020 3.317 . 0 0 "[ . 1 . 2]" 1
50 1 2 ILE HG13 1 3 ALA H 3.130 . 4.360 2.325 2.109 2.583 . 0 0 "[ . 1 . 2]" 1
51 1 2 ILE MG 1 3 ALA H 3.850 . 5.700 4.134 4.072 4.199 . 0 0 "[ . 1 . 2]" 1
52 1 2 ILE MG 1 3 ALA HA 5.000 . 6.500 5.649 5.605 5.686 . 0 0 "[ . 1 . 2]" 1
53 1 3 ALA H 1 4 DHA HB1 3.820 . 6.010 4.558 4.486 4.621 . 0 0 "[ . 1 . 2]" 1
54 1 3 ALA HA 1 4 DHA H 2.030 . 2.440 2.095 2.087 2.102 . 0 0 "[ . 1 . 2]" 1
55 1 3 ALA MB 1 4 DHA H 2.730 . 3.480 3.273 3.230 3.313 . 0 0 "[ . 1 . 2]" 1
56 1 3 ALA MB 1 4 DHA HB1 3.890 . 6.500 4.276 4.235 4.316 . 0 0 "[ . 1 . 2]" 1
57 1 4 DHA H 1 5 ALA H 3.490 . 5.020 4.390 4.386 4.394 . 0 0 "[ . 1 . 2]" 1
58 1 4 DHA H 1 5 ALA HA 3.690 . 5.740 4.529 4.516 4.538 . 0 0 "[ . 1 . 2]" 1
59 1 4 DHA H 1 5 ALA MB 3.290 . 4.910 4.958 4.889 5.005 0.095 4 0 "[ . 1 . 2]" 1
60 1 4 DHA HB1 1 5 ALA H 3.650 2.320 4.980 3.482 3.475 3.488 . 0 0 "[ . 1 . 2]" 1
61 1 4 DHA HB1 1 5 ALA MB 3.560 . 5.780 5.149 5.138 5.163 . 0 0 "[ . 1 . 2]" 1
62 1 4 DHA HB2 1 5 ALA H 1.880 . 2.230 1.771 1.765 1.778 . 0 0 "[ . 1 . 2]" 1
63 1 4 DHA HB2 1 5 ALA HA 5.620 . 6.500 4.517 4.510 4.523 . 0 0 "[ . 1 . 2]" 1
64 1 4 DHA HB2 1 5 ALA MB 4.520 . 6.500 3.809 3.783 3.841 . 0 0 "[ . 1 . 2]" 1
65 1 5 ALA H 1 6 SER H 3.670 . 5.360 4.361 4.340 4.384 . 0 0 "[ . 1 . 2]" 1
66 1 5 ALA HA 1 6 SER H 2.080 . 2.510 2.162 2.153 2.170 . 0 0 "[ . 1 . 2]" 1
67 1 5 ALA MB 1 6 SER H 3.260 2.200 4.320 3.050 3.005 3.103 . 0 0 "[ . 1 . 2]" 1
68 1 6 SER HB2 1 7 . HB 3.600 . 5.550 5.082 5.072 5.092 . 0 0 "[ . 1 . 2]" 1
69 1 7 . HB 1 8 THR H 4.080 . 6.500 4.543 4.540 4.546 . 0 0 "[ . 1 . 2]" 1
70 1 7 . HB 1 8 THR HA 4.490 . 6.500 5.058 5.049 5.070 . 0 0 "[ . 1 . 2]" 1
71 1 12 . HB 1 13 THR MG 3.510 . 5.360 4.541 4.459 4.654 . 0 0 "[ . 1 . 2]" 1
72 1 13 THR HA 1 14 . HB 4.760 . 6.500 5.488 5.482 5.494 . 0 0 "[ . 1 . 2]" 1
73 1 16 . HB 1 17 DHA H 4.400 . 6.500 4.502 4.491 4.509 . 0 0 "[ . 1 . 2]" 1
74 1 16 . HB 1 17 DHA HB1 4.480 . 6.500 4.939 4.888 4.968 . 0 0 "[ . 1 . 2]" 1
75 1 17 DHA HB2 1 18 NH2 HN1 3.560 2.290 4.830 3.422 3.364 3.449 . 0 0 "[ . 1 . 2]" 1
76 1 17 DHA HB2 1 18 NH2 HN2 2.660 . 3.370 1.820 1.747 1.852 0.203 1 0 "[ . 1 . 2]" 1
77 1 1 QUA HC8 1 13 THR H 4.400 . 6.500 5.362 5.313 5.421 . 0 0 "[ . 1 . 2]" 1
78 1 1 QUA HC8 1 13 THR MG 4.110 . 6.500 4.796 4.776 4.823 . 0 0 "[ . 1 . 2]" 1
79 1 6 SER H 1 14 . HB 4.460 . 6.500 4.756 4.730 4.781 . 0 0 "[ . 1 . 2]" 1
80 1 6 SER HB3 1 14 . HB 4.990 . 6.500 4.971 4.937 5.012 . 0 0 "[ . 1 . 2]" 1
81 1 6 SER H 1 15 . HB2 3.250 2.200 4.300 3.162 3.130 3.205 . 0 0 "[ . 1 . 2]" 1
82 1 6 SER H 1 15 . HB3 5.270 . 6.500 4.384 4.364 4.395 . 0 0 "[ . 1 . 2]" 1
83 1 6 SER HB2 1 15 . HB2 2.800 2.020 3.580 2.315 2.308 2.325 . 0 0 "[ . 1 . 2]" 1
84 1 6 SER HB2 1 15 . HB3 2.810 2.020 3.600 2.565 2.553 2.575 . 0 0 "[ . 1 . 2]" 1
85 1 6 SER HB3 1 15 . HB2 3.300 . 4.660 2.991 2.987 2.995 . 0 0 "[ . 1 . 2]" 1
86 1 6 SER HB3 1 15 . HB3 2.440 . 3.040 2.324 2.315 2.333 . 0 0 "[ . 1 . 2]" 1
87 1 1 QUA HC3 1 4 DHA HB1 3.550 2.290 4.810 4.815 4.682 4.852 0.042 13 0 "[ . 1 . 2]" 1
88 1 1 QUA HC3 1 6 SER H 4.530 . 6.500 4.726 4.644 4.818 . 0 0 "[ . 1 . 2]" 1
89 1 1 QUA HC3 1 7 . HB 3.500 2.280 4.720 3.948 3.871 4.084 . 0 0 "[ . 1 . 2]" 1
90 1 1 QUA HC3 1 8 THR HA 5.070 . 6.500 5.224 5.047 5.369 . 0 0 "[ . 1 . 2]" 1
91 1 1 QUA HC3 1 8 THR MG 3.920 . 6.220 3.745 3.669 3.819 . 0 0 "[ . 1 . 2]" 1
92 1 1 QUA HC6 1 3 ALA H 5.290 . 6.500 4.901 4.828 5.000 . 0 0 "[ . 1 . 2]" 1
93 1 1 QUA HC71 1 3 ALA H 5.170 . 6.500 4.373 4.301 4.456 . 0 0 "[ . 1 . 2]" 1
94 1 1 QUA HC8 1 3 ALA H 3.590 2.300 4.880 3.771 3.643 3.933 . 0 0 "[ . 1 . 2]" 1
95 1 1 QUA HC8 1 3 ALA HA 3.630 . 5.280 4.390 4.293 4.469 . 0 0 "[ . 1 . 2]" 1
96 1 1 QUA HC8 1 8 THR MG 3.390 2.240 4.540 3.616 3.492 3.740 . 0 0 "[ . 1 . 2]" 1
97 1 1 QUA HC8 1 11 . HG1 5.350 . 6.500 5.693 5.380 5.829 . 0 0 "[ . 1 . 2]" 1
98 1 1 QUA H13 1 7 . HB 3.720 2.330 5.110 4.471 4.351 4.725 . 0 0 "[ . 1 . 2]" 1
99 1 3 ALA HA 1 13 THR HB 5.100 . 6.500 5.755 5.600 5.863 . 0 0 "[ . 1 . 2]" 1
100 1 3 ALA HA 1 13 THR MG 2.900 2.060 3.740 3.644 3.516 3.748 0.008 17 0 "[ . 1 . 2]" 1
101 1 4 DHA H 1 6 SER H 4.720 . 6.500 6.149 6.035 6.232 . 0 0 "[ . 1 . 2]" 1
102 1 4 DHA H 1 13 THR HB 3.260 2.190 4.330 4.184 4.077 4.262 . 0 0 "[ . 1 . 2]" 1
103 1 4 DHA H 1 13 THR MG 2.560 . 3.210 2.841 2.770 2.931 . 0 0 "[ . 1 . 2]" 1
104 1 5 ALA HA 1 13 THR HA 5.120 . 6.500 4.570 4.436 4.687 . 0 0 "[ . 1 . 2]" 1
105 1 5 ALA HA 1 13 THR HB 2.450 . 3.050 2.411 2.273 2.532 . 0 0 "[ . 1 . 2]" 1
106 1 5 ALA HA 1 13 THR MG 3.550 . 5.120 3.625 3.513 3.717 . 0 0 "[ . 1 . 2]" 1
107 1 5 ALA HA 1 15 . HB2 4.910 . 6.500 4.123 4.059 4.156 . 0 0 "[ . 1 . 2]" 1
108 1 5 ALA MB 1 13 THR HB 4.640 . 6.500 3.983 3.855 4.107 . 0 0 "[ . 1 . 2]" 1
109 1 5 ALA MB 1 15 . HB2 3.800 . 5.970 2.737 2.682 2.808 . 0 0 "[ . 1 . 2]" 1
110 1 6 SER H 1 8 THR H 4.280 . 6.500 5.057 5.016 5.101 . 0 0 "[ . 1 . 2]" 1
111 1 6 SER H 1 13 THR HA 3.460 2.270 4.650 4.174 4.098 4.228 . 0 0 "[ . 1 . 2]" 1
112 1 6 SER H 1 13 THR HB 2.490 . 3.110 2.851 2.802 2.905 . 0 0 "[ . 1 . 2]" 1
113 1 6 SER H 1 13 THR MG 3.180 . 4.450 4.421 4.375 4.467 0.017 6 0 "[ . 1 . 2]" 1
114 1 8 THR H 1 14 . HB 2.570 . 3.230 2.811 2.721 2.914 . 0 0 "[ . 1 . 2]" 1
115 1 8 THR MG 1 11 . H 2.580 . 3.240 2.636 2.595 2.677 . 0 0 "[ . 1 . 2]" 1
116 1 8 THR MG 1 11 . HG1 3.990 . 5.980 4.091 3.740 4.262 . 0 0 "[ . 1 . 2]" 1
117 1 8 THR MG 1 13 THR H 2.860 2.040 3.680 2.460 2.380 2.563 . 0 0 "[ . 1 . 2]" 1
118 1 8 THR MG 1 13 THR HB 4.250 . 6.500 4.267 4.192 4.366 . 0 0 "[ . 1 . 2]" 1
119 1 8 THR MG 1 14 . HB 3.370 2.240 4.500 3.665 3.602 3.705 . 0 0 "[ . 1 . 2]" 1
120 1 11 . H 1 13 THR H 3.980 . 6.360 4.330 4.276 4.380 . 0 0 "[ . 1 . 2]" 1
121 1 15 . HB2 1 17 DHA H 4.630 . 6.500 3.875 3.831 3.900 . 0 0 "[ . 1 . 2]" 1
122 1 15 . HB3 1 17 DHA H 3.700 . 5.410 3.638 3.611 3.676 . 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 3
_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 4 DHA 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 12 . 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 THR 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 1 QUA HC3 2.970 2.090 3.850 3.460 3.441 3.475 . 0 0 "[ . 1 . 2]" 2
2 1 8 THR MG 1 11 . HA 4.170 . 6.500 4.046 4.005 4.096 . 0 0 "[ . 1 . 2]" 2
3 1 11 . HA 1 12 . HB 4.400 . 6.500 4.551 4.545 4.557 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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