NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
532108 |
2l2y   |
17155 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l2y
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 121
_Distance_constraint_stats_list.Viol_count 161
_Distance_constraint_stats_list.Viol_total 546.058
_Distance_constraint_stats_list.Viol_max 0.528
_Distance_constraint_stats_list.Viol_rms 0.0568
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0113
_Distance_constraint_stats_list.Viol_average_violations_only 0.1696
_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 1.526 0.078 14 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 6.783 0.178 12 0 "[ . 1 . 2]"
1 5 ALA 3.944 0.178 12 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 3.520 0.149 10 0 "[ . 1 . 2]"
1 10 CYS 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 0.005 0.005 15 0 "[ . 1 . 2]"
1 14 . 0.681 0.045 10 0 "[ . 1 . 2]"
1 15 . 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 . 3.524 0.185 5 0 "[ . 1 . 2]"
1 17 DHA 18.309 0.528 5 20 [****+*************-*]
1 18 NH2 14.784 0.528 5 20 [****+*************-*]
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 3.610 . 5.560 3.641 3.636 3.647 . 0 0 "[ . 1 . 2]" 1
2 1 1 QUA HC3 1 1 QUA HC5 4.350 . 6.500 4.899 4.896 4.901 . 0 0 "[ . 1 . 2]" 1
3 1 1 QUA H13 1 1 QUA HC5 2.050 . 2.580 2.072 2.065 2.080 . 0 0 "[ . 1 . 2]" 1
4 1 1 QUA HC5 1 1 QUA HC6 1.840 . 2.260 2.336 2.335 2.338 0.078 14 0 "[ . 1 . 2]" 1
5 1 1 QUA H13 1 1 QUA HC6 4.050 . 6.100 4.397 4.390 4.406 . 0 0 "[ . 1 . 2]" 1
6 1 1 QUA HC6 1 1 QUA HC71 2.660 . 3.550 2.469 2.468 2.471 . 0 0 "[ . 1 . 2]" 1
7 1 1 QUA HC6 1 1 QUA HC8 4.500 . 6.500 4.335 4.333 4.336 . 0 0 "[ . 1 . 2]" 1
8 1 2 ILE HA 1 2 ILE HB 2.490 . 3.270 2.463 2.449 2.481 . 0 0 "[ . 1 . 2]" 1
9 1 2 ILE HA 1 2 ILE MG 2.490 . 3.270 2.357 2.343 2.368 . 0 0 "[ . 1 . 2]" 1
10 1 2 ILE HA 1 2 ILE MD 4.180 . 6.500 3.506 3.501 3.517 . 0 0 "[ . 1 . 2]" 1
11 1 2 ILE HB 1 2 ILE HG12 2.840 . 3.850 2.454 2.448 2.463 . 0 0 "[ . 1 . 2]" 1
12 1 2 ILE HB 1 2 ILE HG13 2.780 . 3.750 2.459 2.448 2.468 . 0 0 "[ . 1 . 2]" 1
13 1 2 ILE MD 1 2 ILE HG13 2.200 . 2.810 2.113 2.109 2.116 . 0 0 "[ . 1 . 2]" 1
14 1 3 ALA H 1 3 ALA HA 2.790 . 3.760 2.842 2.831 2.853 . 0 0 "[ . 1 . 2]" 1
15 1 3 ALA H 1 3 ALA MB 2.630 . 3.670 2.836 2.815 2.855 . 0 0 "[ . 1 . 2]" 1
16 1 3 ALA HA 1 3 ALA MB 2.450 . 3.200 2.131 2.130 2.134 . 0 0 "[ . 1 . 2]" 1
17 1 4 DHA H 1 4 DHA HB1 3.380 . 5.100 3.680 3.670 3.692 . 0 0 "[ . 1 . 2]" 1
18 1 4 DHA H 1 4 DHA HB2 3.770 . 5.900 4.173 4.170 4.177 . 0 0 "[ . 1 . 2]" 1
19 1 4 DHA HB1 1 4 DHA HB2 1.670 . 2.200 1.867 1.866 1.869 . 0 0 "[ . 1 . 2]" 1
20 1 5 ALA H 1 5 ALA HA 2.700 . 3.610 2.947 2.946 2.948 . 0 0 "[ . 1 . 2]" 1
21 1 5 ALA H 1 5 ALA MB 2.490 . 3.270 2.471 2.450 2.484 . 0 0 "[ . 1 . 2]" 1
22 1 5 ALA HA 1 5 ALA MB 2.370 . 3.070 2.121 2.119 2.122 . 0 0 "[ . 1 . 2]" 1
23 1 6 SER H 1 6 SER HB2 3.590 . 5.520 3.713 3.705 3.721 . 0 0 "[ . 1 . 2]" 1
24 1 6 SER H 1 6 SER HB3 3.950 . 6.500 4.106 4.099 4.113 . 0 0 "[ . 1 . 2]" 1
25 1 8 THR H 1 8 THR HA 2.570 . 3.400 2.944 2.942 2.947 . 0 0 "[ . 1 . 2]" 1
26 1 8 THR H 1 8 THR MG 2.660 . 3.540 1.973 1.946 1.993 . 0 0 "[ . 1 . 2]" 1
27 1 8 THR HA 1 8 THR HB 2.950 . 4.040 2.433 2.423 2.441 . 0 0 "[ . 1 . 2]" 1
28 1 10 CYS HA 1 10 CYS HB3 2.760 . 3.710 2.328 2.322 2.332 . 0 0 "[ . 1 . 2]" 1
29 1 11 . H 1 11 . HA 2.560 . 3.380 2.942 2.932 2.946 . 0 0 "[ . 1 . 2]" 1
30 1 11 . H 1 11 . HG1 2.610 . 3.460 2.539 2.382 2.668 . 0 0 "[ . 1 . 2]" 1
31 1 11 . HA 1 11 . HG1 3.220 . 4.520 3.046 2.945 3.122 . 0 0 "[ . 1 . 2]" 1
32 1 13 THR H 1 13 THR HA 2.280 . 2.930 2.925 2.920 2.935 0.005 15 0 "[ . 1 . 2]" 1
33 1 13 THR H 1 13 THR HB 3.890 . 6.160 3.863 3.839 3.879 . 0 0 "[ . 1 . 2]" 1
34 1 13 THR H 1 13 THR MG 2.820 . 3.810 3.237 3.148 3.292 . 0 0 "[ . 1 . 2]" 1
35 1 13 THR HA 1 13 THR HB 2.600 . 3.440 2.548 2.537 2.561 . 0 0 "[ . 1 . 2]" 1
36 1 13 THR HA 1 13 THR MG 2.430 . 3.170 2.256 2.234 2.274 . 0 0 "[ . 1 . 2]" 1
37 1 13 THR HB 1 13 THR MG 2.130 . 2.700 2.134 2.132 2.135 . 0 0 "[ . 1 . 2]" 1
38 1 15 . HB2 1 15 . HB3 2.280 . 2.930 1.757 1.756 1.759 . 0 0 "[ . 1 . 2]" 1
39 1 17 DHA H 1 17 DHA HB1 3.210 . 4.750 4.195 4.191 4.197 . 0 0 "[ . 1 . 2]" 1
40 1 17 DHA H 1 17 DHA HB2 3.580 . 5.500 3.704 3.697 3.707 . 0 0 "[ . 1 . 2]" 1
41 1 17 DHA HB1 1 17 DHA HB2 1.810 . 2.220 1.867 1.866 1.869 . 0 0 "[ . 1 . 2]" 1
42 1 18 NH2 HN1 1 18 NH2 HN2 1.630 . 2.200 1.707 1.706 1.708 . 0 0 "[ . 1 . 2]" 1
43 1 1 QUA HC6 1 2 ILE HA 4.740 . 6.500 4.343 4.314 4.367 . 0 0 "[ . 1 . 2]" 1
44 1 1 QUA HC6 1 2 ILE MG 3.670 . 6.030 3.305 3.223 3.371 . 0 0 "[ . 1 . 2]" 1
45 1 1 QUA HC71 1 2 ILE HA 2.340 . 3.020 2.218 2.196 2.235 . 0 0 "[ . 1 . 2]" 1
46 1 1 QUA HC8 1 2 ILE HA 2.230 . 2.850 2.578 2.512 2.636 . 0 0 "[ . 1 . 2]" 1
47 1 1 QUA HC8 1 2 ILE HB 5.210 . 6.500 4.815 4.780 4.856 . 0 0 "[ . 1 . 2]" 1
48 1 1 QUA HC8 1 2 ILE HG12 5.240 . 6.500 5.231 5.201 5.279 . 0 0 "[ . 1 . 2]" 1
49 1 2 ILE HA 1 3 ALA H 3.310 . 4.950 3.513 3.504 3.523 . 0 0 "[ . 1 . 2]" 1
50 1 2 ILE HA 1 3 ALA HA 4.100 . 6.500 4.633 4.618 4.659 . 0 0 "[ . 1 . 2]" 1
51 1 2 ILE HB 1 3 ALA H 3.580 . 5.500 3.730 3.663 3.805 . 0 0 "[ . 1 . 2]" 1
52 1 2 ILE HG12 1 3 ALA H 3.180 . 4.700 2.252 2.149 2.371 . 0 0 "[ . 1 . 2]" 1
53 1 2 ILE HG13 1 3 ALA H 3.970 . 6.330 3.756 3.698 3.844 . 0 0 "[ . 1 . 2]" 1
54 1 2 ILE MG 1 3 ALA H 3.980 . 6.360 3.924 3.901 3.958 . 0 0 "[ . 1 . 2]" 1
55 1 3 ALA HA 1 4 DHA H 2.060 . 2.590 2.107 2.101 2.117 . 0 0 "[ . 1 . 2]" 1
56 1 3 ALA MB 1 4 DHA H 2.740 . 3.680 3.200 3.118 3.267 . 0 0 "[ . 1 . 2]" 1
57 1 3 ALA MB 1 4 DHA HB1 3.810 . 6.350 4.428 4.380 4.447 . 0 0 "[ . 1 . 2]" 1
58 1 3 ALA MB 1 4 DHA HB2 4.070 . 6.500 5.514 5.475 5.548 . 0 0 "[ . 1 . 2]" 1
59 1 4 DHA H 1 5 ALA H 3.270 . 4.870 4.354 4.348 4.358 . 0 0 "[ . 1 . 2]" 1
60 1 4 DHA H 1 5 ALA MB 3.230 . 4.800 4.958 4.943 4.978 0.178 12 0 "[ . 1 . 2]" 1
61 1 4 DHA HB1 1 5 ALA H 3.480 . 4.990 3.498 3.488 3.505 . 0 0 "[ . 1 . 2]" 1
62 1 4 DHA HB1 1 5 ALA MB 3.360 . 5.060 5.100 5.085 5.114 0.054 16 0 "[ . 1 . 2]" 1
63 1 4 DHA HB2 1 5 ALA H 1.810 . 2.220 1.796 1.784 1.805 . 0 0 "[ . 1 . 2]" 1
64 1 4 DHA HB2 1 5 ALA MB 4.010 . 6.420 3.772 3.754 3.789 . 0 0 "[ . 1 . 2]" 1
65 1 5 ALA H 1 6 SER H 3.570 . 5.480 4.252 4.215 4.275 . 0 0 "[ . 1 . 2]" 1
66 1 5 ALA HA 1 6 SER H 2.160 . 2.740 2.139 2.130 2.145 . 0 0 "[ . 1 . 2]" 1
67 1 5 ALA MB 1 6 SER H 3.490 . 5.310 3.240 3.214 3.281 . 0 0 "[ . 1 . 2]" 1
68 1 5 ALA MB 1 6 SER HB2 3.680 . 6.050 3.995 3.958 4.022 . 0 0 "[ . 1 . 2]" 1
69 1 6 SER HB2 1 7 . HB 3.730 . 5.820 5.085 5.076 5.096 . 0 0 "[ . 1 . 2]" 1
70 1 7 . HB 1 8 THR H 3.920 . 6.230 4.551 4.544 4.559 . 0 0 "[ . 1 . 2]" 1
71 1 7 . HB 1 8 THR HA 4.740 . 6.500 5.045 5.038 5.052 . 0 0 "[ . 1 . 2]" 1
72 1 10 CYS HA 1 11 . H 3.280 . 4.890 3.086 3.028 3.172 . 0 0 "[ . 1 . 2]" 1
73 1 10 CYS HB2 1 11 . HA 4.310 . 6.500 4.590 4.521 4.651 . 0 0 "[ . 1 . 2]" 1
74 1 11 . HA 1 12 . HB 4.740 . 6.500 5.206 5.202 5.211 . 0 0 "[ . 1 . 2]" 1
75 1 12 . HB 1 13 THR HA 4.320 . 6.500 5.075 5.048 5.095 . 0 0 "[ . 1 . 2]" 1
76 1 12 . HB 1 13 THR MG 3.300 . 5.200 4.300 4.246 4.425 . 0 0 "[ . 1 . 2]" 1
77 1 16 . HB 1 17 DHA H 3.970 . 6.500 4.506 4.503 4.509 . 0 0 "[ . 1 . 2]" 1
78 1 16 . HB 1 17 DHA HB1 4.350 . 6.500 6.676 6.667 6.685 0.185 5 0 "[ . 1 . 2]" 1
79 1 17 DHA HB2 1 18 NH2 HN1 3.290 . 4.640 4.855 4.852 4.858 0.218 5 0 "[ . 1 . 2]" 1
80 1 17 DHA HB2 1 18 NH2 HN2 2.220 . 2.960 3.484 3.478 3.488 0.528 5 20 [****+*************-*] 1
81 1 1 QUA HC3 1 13 THR MG 3.980 . 6.500 5.240 5.223 5.268 . 0 0 "[ . 1 . 2]" 1
82 1 6 SER H 1 14 . HB 4.330 . 6.500 4.825 4.806 4.852 . 0 0 "[ . 1 . 2]" 1
83 1 6 SER HB2 1 14 . HB 5.510 . 6.500 5.959 5.945 5.983 . 0 0 "[ . 1 . 2]" 1
84 1 6 SER HB3 1 14 . HB 4.420 . 6.500 4.867 4.845 4.897 . 0 0 "[ . 1 . 2]" 1
85 1 6 SER H 1 15 . HB2 3.200 . 4.730 3.240 3.212 3.264 . 0 0 "[ . 1 . 2]" 1
86 1 6 SER HB2 1 15 . HB2 2.940 . 4.020 2.301 2.293 2.308 . 0 0 "[ . 1 . 2]" 1
87 1 6 SER HB2 1 15 . HB3 3.230 . 4.790 2.590 2.582 2.596 . 0 0 "[ . 1 . 2]" 1
88 1 6 SER HB3 1 15 . HB2 2.640 . 3.510 2.984 2.981 2.988 . 0 0 "[ . 1 . 2]" 1
89 1 6 SER HB3 1 15 . HB3 2.790 . 3.760 2.309 2.301 2.315 . 0 0 "[ . 1 . 2]" 1
90 1 1 QUA HC3 1 4 DHA HB1 3.460 . 5.260 4.382 4.168 4.492 . 0 0 "[ . 1 . 2]" 1
91 1 1 QUA HC3 1 7 . HB 3.220 . 4.510 4.284 4.144 4.460 . 0 0 "[ . 1 . 2]" 1
92 1 1 QUA HC3 1 8 THR HA 4.440 . 6.500 4.455 4.364 4.549 . 0 0 "[ . 1 . 2]" 1
93 1 1 QUA HC3 1 8 THR HB 4.110 . 6.500 3.540 3.433 3.652 . 0 0 "[ . 1 . 2]" 1
94 1 1 QUA HC3 1 8 THR MG 3.890 . 6.500 3.716 3.639 3.783 . 0 0 "[ . 1 . 2]" 1
95 1 1 QUA HC8 1 3 ALA H 3.540 . 5.420 3.734 3.679 3.772 . 0 0 "[ . 1 . 2]" 1
96 1 1 QUA H13 1 7 . HB 4.340 . 6.500 5.456 5.249 5.757 . 0 0 "[ . 1 . 2]" 1
97 1 3 ALA H 1 13 THR MG 4.070 . 6.500 5.283 5.211 5.378 . 0 0 "[ . 1 . 2]" 1
98 1 3 ALA HA 1 13 THR MG 3.040 . 4.200 3.051 2.956 3.184 . 0 0 "[ . 1 . 2]" 1
99 1 4 DHA H 1 8 THR H 3.760 . 6.230 6.372 6.364 6.379 0.149 10 0 "[ . 1 . 2]" 1
100 1 4 DHA H 1 13 THR HB 3.500 . 5.340 3.503 3.404 3.607 . 0 0 "[ . 1 . 2]" 1
101 1 4 DHA H 1 13 THR MG 2.480 . 3.250 2.385 2.262 2.499 . 0 0 "[ . 1 . 2]" 1
102 1 5 ALA HA 1 8 THR H 4.110 . 6.500 6.120 6.062 6.178 . 0 0 "[ . 1 . 2]" 1
103 1 5 ALA HA 1 13 THR HA 4.940 . 6.500 4.742 4.665 4.798 . 0 0 "[ . 1 . 2]" 1
104 1 5 ALA HA 1 13 THR HB 2.680 . 3.580 2.743 2.641 2.811 . 0 0 "[ . 1 . 2]" 1
105 1 5 ALA HA 1 13 THR MG 3.510 . 5.350 3.742 3.658 3.806 . 0 0 "[ . 1 . 2]" 1
106 1 5 ALA MB 1 13 THR HA 4.860 . 6.500 5.830 5.743 5.887 . 0 0 "[ . 1 . 2]" 1
107 1 5 ALA MB 1 13 THR HB 4.560 . 6.500 4.313 4.223 4.370 . 0 0 "[ . 1 . 2]" 1
108 1 5 ALA MB 1 15 . HB2 3.660 . 5.670 3.058 2.981 3.134 . 0 0 "[ . 1 . 2]" 1
109 1 6 SER H 1 8 THR H 3.640 . 5.960 4.897 4.864 4.928 . 0 0 "[ . 1 . 2]" 1
110 1 6 SER H 1 13 THR HA 3.880 . 6.130 4.261 4.224 4.292 . 0 0 "[ . 1 . 2]" 1
111 1 6 SER H 1 13 THR HB 2.580 . 3.410 2.955 2.919 2.981 . 0 0 "[ . 1 . 2]" 1
112 1 6 SER H 1 13 THR MG 4.040 . 6.480 4.405 4.378 4.434 . 0 0 "[ . 1 . 2]" 1
113 1 8 THR H 1 14 . HB 2.490 . 3.270 3.304 3.290 3.315 0.045 10 0 "[ . 1 . 2]" 1
114 1 8 THR HA 1 14 . HB 4.880 . 6.500 5.398 5.348 5.447 . 0 0 "[ . 1 . 2]" 1
115 1 8 THR MG 1 10 CYS HA 4.560 . 6.500 4.264 4.185 4.314 . 0 0 "[ . 1 . 2]" 1
116 1 8 THR MG 1 11 . H 2.670 . 3.560 2.352 2.283 2.414 . 0 0 "[ . 1 . 2]" 1
117 1 8 THR MG 1 13 THR H 2.970 . 4.070 2.190 2.138 2.288 . 0 0 "[ . 1 . 2]" 1
118 1 8 THR MG 1 13 THR HA 4.670 . 6.500 4.172 4.127 4.258 . 0 0 "[ . 1 . 2]" 1
119 1 8 THR MG 1 14 . HB 3.480 . 5.290 3.770 3.735 3.797 . 0 0 "[ . 1 . 2]" 1
120 1 15 . HB2 1 17 DHA H 3.970 . 6.340 3.807 3.771 3.850 . 0 0 "[ . 1 . 2]" 1
121 1 15 . HB3 1 17 DHA H 3.750 . 5.860 3.683 3.643 3.722 . 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]"
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 3.150 . 4.640 3.451 3.421 3.467 . 0 0 "[ . 1 . 2]" 2
2 1 1 QUA HC6 1 1 QUA HC8 4.920 . 6.500 4.292 4.287 4.296 . 0 0 "[ . 1 . 2]" 2
3 1 1 QUA HC8 1 8 THR MG 3.480 . 5.300 3.053 3.038 3.070 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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