NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
618928 |
5m9u   |
34059 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5m9u
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 232
_Distance_constraint_stats_list.Viol_count 757
_Distance_constraint_stats_list.Viol_total 1725.942
_Distance_constraint_stats_list.Viol_max 1.329
_Distance_constraint_stats_list.Viol_rms 0.0791
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0186
_Distance_constraint_stats_list.Viol_average_violations_only 0.1140
_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 ARG 0.203 0.112 16 0 "[ . 1 . 2]"
1 2 TRP 0.660 0.049 16 0 "[ . 1 . 2]"
1 3 CYS 1.000 0.095 6 0 "[ . 1 . 2]"
1 4 VAL 8.931 0.254 15 0 "[ . 1 . 2]"
1 5 TYR 2.651 0.110 14 0 "[ . 1 . 2]"
1 6 ALA 7.978 0.270 9 0 "[ . 1 . 2]"
1 7 TYR 2.205 0.142 17 0 "[ . 1 . 2]"
1 8 ARG 10.137 0.372 10 0 "[ . 1 . 2]"
1 9 ARG 11.109 0.376 15 0 "[ . 1 . 2]"
1 10 VAL 3.204 0.117 15 0 "[ . 1 . 2]"
1 11 ARG 1.684 0.098 12 0 "[ . 1 . 2]"
1 12 GLY 2.057 0.117 12 0 "[ . 1 . 2]"
1 13 VAL 2.272 0.093 7 0 "[ . 1 . 2]"
1 14 LEU 0.760 0.088 10 0 "[ . 1 . 2]"
1 15 VAL 24.678 1.329 7 16 "[ **-*+* ****** ****]"
1 16 ARG 10.284 0.513 11 6 "[* . *1+ * . * -]"
1 17 TYR 20.035 1.329 7 16 "[ **-*+* ****** ****]"
1 18 ARG 16.798 0.380 19 0 "[ . 1 . 2]"
1 19 ARG 8.129 0.282 7 0 "[ . 1 . 2]"
1 20 CYS 2.078 0.136 6 0 "[ . 1 . 2]"
1 21 TRP 1.623 0.112 16 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 7 TYR QD 1 15 VAL H . . 4.720 3.739 3.296 4.592 . 0 0 "[ . 1 . 2]" 1
2 1 15 VAL H 1 15 VAL QG . . 3.340 1.996 1.925 2.073 . 0 0 "[ . 1 . 2]" 1
3 1 10 VAL MG1 1 15 VAL H . . 4.950 3.486 3.150 3.669 . 0 0 "[ . 1 . 2]" 1
4 1 14 LEU QD 1 15 VAL H . . 4.450 2.287 1.924 2.706 . 0 0 "[ . 1 . 2]" 1
5 1 8 ARG QB 1 15 VAL H . . 5.330 4.973 4.848 5.263 . 0 0 "[ . 1 . 2]" 1
6 1 7 TYR QB 1 15 VAL H . . 4.580 4.576 4.324 4.722 0.142 17 0 "[ . 1 . 2]" 1
7 1 14 LEU HA 1 15 VAL H . . 2.660 2.151 2.139 2.191 . 0 0 "[ . 1 . 2]" 1
8 1 9 ARG HA 1 15 VAL H . . 3.950 3.697 3.228 3.906 . 0 0 "[ . 1 . 2]" 1
9 1 7 TYR HA 1 15 VAL H . . 4.960 4.750 4.567 4.942 . 0 0 "[ . 1 . 2]" 1
10 1 14 LEU QB 1 15 VAL H . . 3.960 3.785 3.656 3.966 0.006 4 0 "[ . 1 . 2]" 1
11 1 15 VAL H 1 15 VAL HB . . 3.380 3.747 3.685 3.828 0.448 9 0 "[ . 1 . 2]" 1
12 1 8 ARG HG3 1 15 VAL H . . 5.050 3.975 3.508 4.960 . 0 0 "[ . 1 . 2]" 1
13 1 8 ARG HG2 1 15 VAL H . . 5.230 4.605 3.108 5.334 0.104 10 0 "[ . 1 . 2]" 1
14 1 2 TRP HB3 1 3 CYS H . . 4.160 3.952 3.762 4.065 . 0 0 "[ . 1 . 2]" 1
15 1 3 CYS H 1 3 CYS HB3 . . 4.180 3.810 3.756 3.882 . 0 0 "[ . 1 . 2]" 1
16 1 2 TRP H 1 3 CYS H . . 4.810 4.296 4.199 4.553 . 0 0 "[ . 1 . 2]" 1
17 1 3 CYS H 1 3 CYS HB2 . . 3.210 2.702 2.601 2.821 . 0 0 "[ . 1 . 2]" 1
18 1 3 CYS H 1 4 VAL HA . . 5.300 4.866 4.710 5.012 . 0 0 "[ . 1 . 2]" 1
19 1 2 TRP HA 1 3 CYS H . . 2.760 2.192 2.168 2.237 . 0 0 "[ . 1 . 2]" 1
20 1 3 CYS H 1 20 CYS HA . . 5.370 4.685 4.353 4.788 . 0 0 "[ . 1 . 2]" 1
21 1 2 TRP HD1 1 3 CYS H . . 5.510 3.000 2.698 3.281 . 0 0 "[ . 1 . 2]" 1
22 1 2 TRP HE3 1 3 CYS H . . 5.210 5.225 5.211 5.259 0.049 16 0 "[ . 1 . 2]" 1
23 1 3 CYS H 1 4 VAL MG2 . . 5.000 4.873 4.622 4.983 . 0 0 "[ . 1 . 2]" 1
24 1 19 ARG HA 1 20 CYS H . . 2.670 2.146 2.142 2.151 . 0 0 "[ . 1 . 2]" 1
25 1 20 CYS H 1 21 TRP H . . 4.480 4.337 4.246 4.524 0.044 16 0 "[ . 1 . 2]" 1
26 1 20 CYS H 1 20 CYS HB2 . . 3.340 2.567 2.450 2.700 . 0 0 "[ . 1 . 2]" 1
27 1 19 ARG HG3 1 20 CYS H . . 4.350 3.022 2.771 3.185 . 0 0 "[ . 1 . 2]" 1
28 1 19 ARG HB3 1 20 CYS H . . 4.480 4.370 4.257 4.495 0.015 16 0 "[ . 1 . 2]" 1
29 1 20 CYS H 1 20 CYS HB3 . . 4.130 3.717 3.664 3.752 . 0 0 "[ . 1 . 2]" 1
30 1 19 ARG HB2 1 20 CYS H . . 4.450 4.302 4.234 4.376 . 0 0 "[ . 1 . 2]" 1
31 1 3 CYS HA 1 20 CYS H . . 5.380 4.506 4.280 4.648 . 0 0 "[ . 1 . 2]" 1
32 1 19 ARG HG2 1 20 CYS H . . 4.330 4.215 3.973 4.466 0.136 6 0 "[ . 1 . 2]" 1
33 1 2 TRP HB3 1 21 TRP H . . 4.890 3.985 3.811 4.277 . 0 0 "[ . 1 . 2]" 1
34 1 21 TRP H 1 21 TRP HD1 . . 5.280 4.214 3.982 4.489 . 0 0 "[ . 1 . 2]" 1
35 1 1 ARG QB 1 21 TRP H . . 4.890 4.808 4.527 5.002 0.112 16 0 "[ . 1 . 2]" 1
36 1 20 CYS HB2 1 21 TRP H . . 4.380 4.258 3.984 4.381 0.001 5 0 "[ . 1 . 2]" 1
37 1 21 TRP H 1 21 TRP HB3 . . 3.910 3.096 2.977 3.302 . 0 0 "[ . 1 . 2]" 1
38 1 19 ARG HG3 1 21 TRP H . . 4.960 4.732 4.115 5.064 0.104 16 0 "[ . 1 . 2]" 1
39 1 1 ARG HA 1 21 TRP H . . 5.060 4.909 3.040 5.068 0.008 14 0 "[ . 1 . 2]" 1
40 1 20 CYS HB3 1 21 TRP H . . 3.530 3.424 2.959 3.549 0.019 14 0 "[ . 1 . 2]" 1
41 1 20 CYS HA 1 21 TRP H . . 2.870 2.147 2.138 2.217 . 0 0 "[ . 1 . 2]" 1
42 1 3 CYS HA 1 21 TRP H . . 4.260 3.877 3.772 3.947 . 0 0 "[ . 1 . 2]" 1
43 1 19 ARG HG2 1 21 TRP H . . 5.250 4.824 4.306 5.292 0.042 13 0 "[ . 1 . 2]" 1
44 1 5 TYR H 1 5 TYR HB2 . . 3.100 2.479 2.253 2.689 . 0 0 "[ . 1 . 2]" 1
45 1 4 VAL HB 1 5 TYR H . . 3.130 3.198 3.138 3.240 0.110 14 0 "[ . 1 . 2]" 1
46 1 4 VAL MG1 1 5 TYR H . . 3.690 3.646 3.508 3.698 0.008 11 0 "[ . 1 . 2]" 1
47 1 4 VAL HA 1 5 TYR H . . 2.800 2.164 2.158 2.178 . 0 0 "[ . 1 . 2]" 1
48 1 5 TYR H 1 5 TYR HB3 . . 3.930 3.616 3.510 3.653 . 0 0 "[ . 1 . 2]" 1
49 1 5 TYR H 1 5 TYR QD . . 3.900 2.658 2.436 2.884 . 0 0 "[ . 1 . 2]" 1
50 1 9 ARG HG2 1 13 VAL H . . 5.000 4.878 4.379 5.093 0.093 7 0 "[ . 1 . 2]" 1
51 1 9 ARG QD 1 13 VAL H . . 5.280 5.328 5.283 5.373 0.093 5 0 "[ . 1 . 2]" 1
52 1 11 ARG HB2 1 13 VAL H . . 4.800 3.849 3.583 4.476 . 0 0 "[ . 1 . 2]" 1
53 1 13 VAL H 1 14 LEU HA . . 5.290 4.927 4.758 5.102 . 0 0 "[ . 1 . 2]" 1
54 1 9 ARG HA 1 13 VAL H . . 4.710 4.251 3.522 4.577 . 0 0 "[ . 1 . 2]" 1
55 1 9 ARG HG3 1 13 VAL H . . 4.970 3.731 3.388 3.860 . 0 0 "[ . 1 . 2]" 1
56 1 10 VAL H 1 13 VAL H . . 3.410 2.573 2.350 2.788 . 0 0 "[ . 1 . 2]" 1
57 1 9 ARG HB3 1 13 VAL H . . 5.020 4.702 4.123 4.990 . 0 0 "[ . 1 . 2]" 1
58 1 13 VAL H 1 13 VAL HB . . 3.250 2.858 2.717 3.070 . 0 0 "[ . 1 . 2]" 1
59 1 12 GLY H 1 13 VAL H . . 3.600 2.516 2.291 2.637 . 0 0 "[ . 1 . 2]" 1
60 1 11 ARG HA 1 13 VAL H . . 5.440 4.354 4.125 4.852 . 0 0 "[ . 1 . 2]" 1
61 1 14 LEU H 1 14 LEU QD . . 4.600 3.777 3.628 3.948 . 0 0 "[ . 1 . 2]" 1
62 1 13 VAL HA 1 14 LEU H . . 2.670 2.275 2.151 2.428 . 0 0 "[ . 1 . 2]" 1
63 1 14 LEU H 1 14 LEU QB . . 2.780 2.405 2.170 2.568 . 0 0 "[ . 1 . 2]" 1
64 1 13 VAL HB 1 14 LEU H . . 3.820 3.639 3.239 3.908 0.088 10 0 "[ . 1 . 2]" 1
65 1 9 ARG HG3 1 14 LEU H . . 5.340 4.551 3.422 4.935 . 0 0 "[ . 1 . 2]" 1
66 1 11 ARG H 1 11 ARG QD . . 5.440 4.171 2.693 4.855 . 0 0 "[ . 1 . 2]" 1
67 1 10 VAL HA 1 11 ARG H . . 2.640 2.152 2.141 2.170 . 0 0 "[ . 1 . 2]" 1
68 1 10 VAL MG1 1 11 ARG H . . 4.160 4.218 4.164 4.250 0.090 20 0 "[ . 1 . 2]" 1
69 1 11 ARG H 1 13 VAL H . . 5.070 3.964 3.852 4.279 . 0 0 "[ . 1 . 2]" 1
70 1 10 VAL MG2 1 11 ARG H . . 3.670 2.874 2.647 3.165 . 0 0 "[ . 1 . 2]" 1
71 1 11 ARG H 1 11 ARG QG . . 3.500 2.759 2.484 3.379 . 0 0 "[ . 1 . 2]" 1
72 1 10 VAL H 1 11 ARG H . . 4.430 3.993 3.867 4.194 . 0 0 "[ . 1 . 2]" 1
73 1 11 ARG H 1 11 ARG HA . . 2.670 2.275 2.274 2.280 . 0 0 "[ . 1 . 2]" 1
74 1 2 TRP H 1 2 TRP HB3 . . 3.670 2.932 2.565 3.052 . 0 0 "[ . 1 . 2]" 1
75 1 2 TRP H 1 21 TRP H . . 3.310 3.273 3.114 3.315 0.005 7 0 "[ . 1 . 2]" 1
76 1 1 ARG QB 1 2 TRP H . . 3.780 2.672 2.340 3.828 0.048 16 0 "[ . 1 . 2]" 1
77 1 2 TRP H 1 2 TRP HB2 . . 3.740 3.163 2.614 3.354 . 0 0 "[ . 1 . 2]" 1
78 1 1 ARG HA 1 2 TRP H . . 2.850 2.353 2.185 2.866 0.016 16 0 "[ . 1 . 2]" 1
79 1 7 TYR H 1 7 TYR QD . . 3.650 3.292 2.856 3.568 . 0 0 "[ . 1 . 2]" 1
80 1 7 TYR H 1 17 TYR QE . . 4.710 3.541 2.623 4.456 . 0 0 "[ . 1 . 2]" 1
81 1 7 TYR H 1 7 TYR QB . . 3.060 2.425 2.300 2.614 . 0 0 "[ . 1 . 2]" 1
82 1 7 TYR H 1 8 ARG H . . 4.800 4.463 4.230 4.540 . 0 0 "[ . 1 . 2]" 1
83 1 6 ALA HA 1 7 TYR H . . 2.960 2.533 2.399 2.715 . 0 0 "[ . 1 . 2]" 1
84 1 7 TYR H 1 7 TYR QE . . 5.650 5.369 5.035 5.656 0.006 11 0 "[ . 1 . 2]" 1
85 1 6 ALA MB 1 7 TYR H . . 2.910 2.185 1.923 2.549 . 0 0 "[ . 1 . 2]" 1
86 1 8 ARG HE 1 15 VAL QG . . 5.250 3.326 1.846 4.194 . 0 0 "[ . 1 . 2]" 1
87 1 8 ARG HE 1 10 VAL MG1 . . 4.760 3.676 2.570 4.825 0.065 5 0 "[ . 1 . 2]" 1
88 1 16 ARG HE 1 17 TYR H . . 5.550 5.279 4.763 5.607 0.057 2 0 "[ . 1 . 2]" 1
89 1 17 TYR H 1 17 TYR QD . . 3.250 2.100 1.946 2.312 . 0 0 "[ . 1 . 2]" 1
90 1 17 TYR H 1 17 TYR QE . . 5.170 4.103 3.915 4.244 . 0 0 "[ . 1 . 2]" 1
91 1 16 ARG HA 1 17 TYR H . . 2.700 2.168 2.140 2.244 . 0 0 "[ . 1 . 2]" 1
92 1 7 TYR QB 1 17 TYR H . . 5.290 5.185 5.055 5.313 0.023 10 0 "[ . 1 . 2]" 1
93 1 16 ARG HB2 1 17 TYR H . . 4.510 4.106 3.856 4.465 . 0 0 "[ . 1 . 2]" 1
94 1 7 TYR HA 1 17 TYR H . . 4.080 3.211 3.042 3.419 . 0 0 "[ . 1 . 2]" 1
95 1 16 ARG H 1 17 TYR H . . 4.510 4.407 4.267 4.509 . 0 0 "[ . 1 . 2]" 1
96 1 17 TYR H 1 18 ARG HA . . 4.760 4.731 4.640 4.858 0.098 9 0 "[ . 1 . 2]" 1
97 1 5 TYR HB3 1 17 TYR H . . 4.920 4.886 4.357 4.966 0.046 16 0 "[ . 1 . 2]" 1
98 1 16 ARG HB3 1 17 TYR H . . 4.680 4.254 4.046 4.439 . 0 0 "[ . 1 . 2]" 1
99 1 17 TYR H 1 17 TYR HB3 . . 4.060 3.164 2.967 3.271 . 0 0 "[ . 1 . 2]" 1
100 1 6 ALA H 1 17 TYR H . . 3.400 3.205 2.959 3.394 . 0 0 "[ . 1 . 2]" 1
101 1 5 TYR HA 1 19 ARG H . . 4.210 3.923 3.769 4.071 . 0 0 "[ . 1 . 2]" 1
102 1 3 CYS HB3 1 19 ARG H . . 4.620 3.928 3.371 4.632 0.012 13 0 "[ . 1 . 2]" 1
103 1 19 ARG H 1 19 ARG HG3 . . 4.700 4.539 4.371 4.663 . 0 0 "[ . 1 . 2]" 1
104 1 18 ARG HB2 1 19 ARG H . . 3.400 2.200 1.915 2.817 . 0 0 "[ . 1 . 2]" 1
105 1 4 VAL H 1 19 ARG H . . 3.390 2.376 1.991 2.610 . 0 0 "[ . 1 . 2]" 1
106 1 19 ARG H 1 19 ARG HB2 . . 3.620 3.317 2.931 3.609 . 0 0 "[ . 1 . 2]" 1
107 1 18 ARG HA 1 19 ARG H . . 2.760 2.575 2.259 2.738 . 0 0 "[ . 1 . 2]" 1
108 1 18 ARG HG2 1 19 ARG H . . 4.170 3.273 2.613 4.192 0.022 8 0 "[ . 1 . 2]" 1
109 1 3 CYS HA 1 19 ARG H . . 5.230 3.912 3.610 4.375 . 0 0 "[ . 1 . 2]" 1
110 1 18 ARG HE 1 19 ARG H . . 4.850 4.975 4.850 5.132 0.282 7 0 "[ . 1 . 2]" 1
111 1 4 VAL MG2 1 19 ARG H . . 3.770 2.819 2.524 3.198 . 0 0 "[ . 1 . 2]" 1
112 1 19 ARG H 1 19 ARG HG2 . . 4.540 4.569 4.368 4.810 0.270 1 0 "[ . 1 . 2]" 1
113 1 8 ARG H 1 15 VAL H . . 3.310 3.120 2.888 3.412 0.102 6 0 "[ . 1 . 2]" 1
114 1 7 TYR QD 1 8 ARG H . . 3.810 3.306 2.953 3.905 0.095 18 0 "[ . 1 . 2]" 1
115 1 8 ARG H 1 15 VAL QG . . 4.120 3.186 2.668 3.493 . 0 0 "[ . 1 . 2]" 1
116 1 8 ARG H 1 10 VAL MG1 . . 5.210 5.281 5.159 5.327 0.117 15 0 "[ . 1 . 2]" 1
117 1 8 ARG H 1 14 LEU QD . . 4.730 2.343 1.915 3.237 . 0 0 "[ . 1 . 2]" 1
118 1 8 ARG H 1 17 TYR QE . . 4.250 3.392 2.984 3.991 . 0 0 "[ . 1 . 2]" 1
119 1 8 ARG H 1 8 ARG QD . . 3.450 3.508 3.420 3.630 0.180 17 0 "[ . 1 . 2]" 1
120 1 8 ARG H 1 8 ARG QB . . 3.710 3.110 2.879 3.249 . 0 0 "[ . 1 . 2]" 1
121 1 8 ARG H 1 16 ARG HA . . 4.290 4.004 3.733 4.211 . 0 0 "[ . 1 . 2]" 1
122 1 7 TYR HA 1 8 ARG H . . 2.760 2.281 2.149 2.396 . 0 0 "[ . 1 . 2]" 1
123 1 8 ARG H 1 8 ARG HG3 . . 4.160 2.884 2.206 4.134 . 0 0 "[ . 1 . 2]" 1
124 1 8 ARG H 1 8 ARG HG2 . . 3.560 3.393 2.439 3.932 0.372 10 0 "[ . 1 . 2]" 1
125 1 4 VAL H 1 5 TYR HA . . 5.430 4.766 4.599 4.893 . 0 0 "[ . 1 . 2]" 1
126 1 3 CYS HB3 1 4 VAL H . . 3.460 3.000 2.497 3.291 . 0 0 "[ . 1 . 2]" 1
127 1 4 VAL H 1 4 VAL HB . . 4.190 3.748 3.678 3.851 . 0 0 "[ . 1 . 2]" 1
128 1 4 VAL H 1 19 ARG HB3 . . 4.330 3.528 3.427 3.579 . 0 0 "[ . 1 . 2]" 1
129 1 3 CYS HB2 1 4 VAL H . . 4.240 4.013 3.596 4.249 0.009 1 0 "[ . 1 . 2]" 1
130 1 4 VAL H 1 4 VAL MG1 . . 3.330 3.267 3.149 3.377 0.047 17 0 "[ . 1 . 2]" 1
131 1 4 VAL H 1 19 ARG HB2 . . 4.800 4.904 4.869 5.021 0.221 16 0 "[ . 1 . 2]" 1
132 1 4 VAL H 1 18 ARG HG2 . . 5.040 4.860 4.401 5.294 0.254 15 0 "[ . 1 . 2]" 1
133 1 4 VAL H 1 20 CYS HA . . 4.140 4.016 3.925 4.073 . 0 0 "[ . 1 . 2]" 1
134 1 3 CYS HA 1 4 VAL H . . 2.750 2.223 2.152 2.383 . 0 0 "[ . 1 . 2]" 1
135 1 4 VAL H 1 4 VAL MG2 . . 3.680 2.120 1.963 2.331 . 0 0 "[ . 1 . 2]" 1
136 1 4 VAL H 1 19 ARG HG2 . . 5.250 4.918 4.340 5.399 0.149 8 0 "[ . 1 . 2]" 1
137 1 9 ARG HE 1 14 LEU QD . . 5.340 3.238 1.842 4.393 . 0 0 "[ . 1 . 2]" 1
138 1 8 ARG HA 1 9 ARG HE . . 3.940 3.928 3.570 3.989 0.049 5 0 "[ . 1 . 2]" 1
139 1 2 TRP HB3 1 21 TRP HE1 . . 5.660 2.989 2.633 3.489 . 0 0 "[ . 1 . 2]" 1
140 1 2 TRP HE3 1 21 TRP HE1 . . 5.420 5.427 5.409 5.465 0.045 16 0 "[ . 1 . 2]" 1
141 1 16 ARG H 1 16 ARG HD3 . . 5.590 5.478 4.703 5.807 0.217 10 0 "[ . 1 . 2]" 1
142 1 16 ARG H 1 16 ARG HE . . 5.820 4.958 3.923 5.924 0.104 6 0 "[ . 1 . 2]" 1
143 1 15 VAL QG 1 16 ARG H . . 3.440 3.111 2.989 3.250 . 0 0 "[ . 1 . 2]" 1
144 1 16 ARG H 1 17 TYR QD . . 4.950 5.029 4.984 5.113 0.163 7 0 "[ . 1 . 2]" 1
145 1 16 ARG H 1 16 ARG HB2 . . 3.250 3.085 2.657 3.302 0.052 17 0 "[ . 1 . 2]" 1
146 1 16 ARG H 1 16 ARG HD2 . . 5.400 5.116 3.896 5.913 0.513 11 6 "[* . *1+ * . * -]" 1
147 1 15 VAL HB 1 16 ARG H . . 3.890 2.360 2.111 2.731 . 0 0 "[ . 1 . 2]" 1
148 1 15 VAL HA 1 16 ARG H . . 2.710 2.418 2.283 2.530 . 0 0 "[ . 1 . 2]" 1
149 1 16 ARG H 1 16 ARG HB3 . . 3.170 2.462 2.348 2.730 . 0 0 "[ . 1 . 2]" 1
150 1 9 ARG HG2 1 10 VAL H . . 4.720 4.402 4.063 4.768 0.048 4 0 "[ . 1 . 2]" 1
151 1 10 VAL H 1 10 VAL MG1 . . 3.630 2.180 1.949 2.282 . 0 0 "[ . 1 . 2]" 1
152 1 9 ARG HB2 1 10 VAL H . . 4.960 4.369 4.307 4.546 . 0 0 "[ . 1 . 2]" 1
153 1 10 VAL H 1 14 LEU HA . . 4.340 3.606 3.268 4.067 . 0 0 "[ . 1 . 2]" 1
154 1 9 ARG HA 1 10 VAL H . . 2.730 2.194 2.140 2.224 . 0 0 "[ . 1 . 2]" 1
155 1 9 ARG HG3 1 10 VAL H . . 4.510 3.061 2.860 3.488 . 0 0 "[ . 1 . 2]" 1
156 1 9 ARG HB3 1 10 VAL H . . 4.360 3.389 3.283 3.730 . 0 0 "[ . 1 . 2]" 1
157 1 10 VAL H 1 13 VAL QG . . 4.110 3.844 3.733 4.010 . 0 0 "[ . 1 . 2]" 1
158 1 10 VAL H 1 13 VAL HB . . 4.430 3.475 3.176 4.016 . 0 0 "[ . 1 . 2]" 1
159 1 10 VAL H 1 10 VAL HB . . 3.480 3.452 3.196 3.500 0.020 5 0 "[ . 1 . 2]" 1
160 1 9 ARG H 1 14 LEU QD . . 4.740 3.912 3.542 4.548 . 0 0 "[ . 1 . 2]" 1
161 1 8 ARG QB 1 9 ARG H . . 3.100 2.735 2.569 2.985 . 0 0 "[ . 1 . 2]" 1
162 1 9 ARG H 1 9 ARG HB2 . . 3.110 2.223 2.138 2.285 . 0 0 "[ . 1 . 2]" 1
163 1 8 ARG HA 1 9 ARG H . . 3.000 2.279 2.205 2.331 . 0 0 "[ . 1 . 2]" 1
164 1 8 ARG H 1 9 ARG H . . 4.260 4.368 4.326 4.434 0.174 11 0 "[ . 1 . 2]" 1
165 1 9 ARG H 1 9 ARG HG3 . . 4.080 4.364 4.183 4.456 0.376 15 0 "[ . 1 . 2]" 1
166 1 9 ARG H 1 9 ARG HB3 . . 3.350 3.257 3.188 3.321 . 0 0 "[ . 1 . 2]" 1
167 1 18 ARG H 1 18 ARG HB3 . . 3.280 3.218 3.075 3.350 0.070 7 0 "[ . 1 . 2]" 1
168 1 18 ARG H 1 18 ARG HG3 . . 4.520 4.050 3.590 4.313 . 0 0 "[ . 1 . 2]" 1
169 1 17 TYR HB2 1 18 ARG H . . 3.190 2.296 1.972 2.660 . 0 0 "[ . 1 . 2]" 1
170 1 17 TYR HA 1 18 ARG H . . 2.900 2.552 2.341 2.773 . 0 0 "[ . 1 . 2]" 1
171 1 17 TYR HB3 1 18 ARG H . . 3.860 3.741 3.511 3.990 0.130 17 0 "[ . 1 . 2]" 1
172 1 18 ARG H 1 18 ARG HG2 . . 4.590 2.949 2.074 3.560 . 0 0 "[ . 1 . 2]" 1
173 1 18 ARG H 1 18 ARG HE . . 4.200 2.457 1.837 3.045 . 0 0 "[ . 1 . 2]" 1
174 1 10 VAL MG2 1 11 ARG HE . . 5.390 3.893 2.291 5.204 . 0 0 "[ . 1 . 2]" 1
175 1 2 TRP HE1 1 4 VAL MG2 . . 4.060 4.009 3.820 4.092 0.032 3 0 "[ . 1 . 2]" 1
176 1 5 TYR HA 1 6 ALA H . . 2.710 2.200 2.185 2.229 . 0 0 "[ . 1 . 2]" 1
177 1 6 ALA H 1 16 ARG QG . . 4.640 3.883 3.551 4.273 . 0 0 "[ . 1 . 2]" 1
178 1 5 TYR HB2 1 6 ALA H . . 4.520 4.039 3.878 4.215 . 0 0 "[ . 1 . 2]" 1
179 1 4 VAL HB 1 6 ALA H . . 5.510 5.653 5.627 5.697 0.187 19 0 "[ . 1 . 2]" 1
180 1 6 ALA H 1 16 ARG HA . . 4.730 4.815 4.766 4.884 0.154 4 0 "[ . 1 . 2]" 1
181 1 6 ALA H 1 7 TYR HA . . 5.480 4.679 4.634 4.738 . 0 0 "[ . 1 . 2]" 1
182 1 6 ALA H 1 6 ALA MB . . 3.180 2.692 2.594 2.760 . 0 0 "[ . 1 . 2]" 1
183 1 5 TYR HB3 1 6 ALA H . . 3.670 3.039 2.922 3.122 . 0 0 "[ . 1 . 2]" 1
184 1 6 ALA H 1 18 ARG HE . . 4.180 4.351 4.203 4.450 0.270 9 0 "[ . 1 . 2]" 1
185 1 9 ARG HG2 1 12 GLY H . . 5.010 4.579 4.290 4.708 . 0 0 "[ . 1 . 2]" 1
186 1 11 ARG H 1 12 GLY H . . 3.620 2.742 2.644 2.873 . 0 0 "[ . 1 . 2]" 1
187 1 11 ARG HB2 1 12 GLY H . . 4.600 4.212 3.980 4.374 . 0 0 "[ . 1 . 2]" 1
188 1 10 VAL MG2 1 12 GLY H . . 4.830 4.738 4.427 4.903 0.073 8 0 "[ . 1 . 2]" 1
189 1 9 ARG HG3 1 12 GLY H . . 4.290 4.319 4.256 4.342 0.052 17 0 "[ . 1 . 2]" 1
190 1 10 VAL H 1 12 GLY H . . 4.690 3.739 3.312 3.963 . 0 0 "[ . 1 . 2]" 1
191 1 9 ARG HB3 1 12 GLY H . . 4.220 4.110 3.655 4.337 0.117 12 0 "[ . 1 . 2]" 1
192 1 11 ARG QG 1 12 GLY H . . 4.560 4.542 4.449 4.658 0.098 12 0 "[ . 1 . 2]" 1
193 1 11 ARG HA 1 12 GLY H . . 3.300 2.818 2.687 3.024 . 0 0 "[ . 1 . 2]" 1
194 1 20 CYS HA 1 21 TRP HE3 . . 3.670 3.697 3.683 3.713 0.043 3 0 "[ . 1 . 2]" 1
195 1 1 ARG QB 1 1 ARG QD . . 2.880 2.274 2.032 2.826 . 0 0 "[ . 1 . 2]" 1
196 1 5 TYR HA 1 5 TYR QD . . 2.840 2.758 2.536 2.861 0.021 14 0 "[ . 1 . 2]" 1
197 1 7 TYR HA 1 7 TYR QD . . 2.850 2.839 2.458 2.962 0.112 7 0 "[ . 1 . 2]" 1
198 1 11 ARG HB2 1 11 ARG QG . . 2.400 2.281 2.144 2.466 0.066 12 0 "[ . 1 . 2]" 1
199 1 19 ARG HA 1 19 ARG HB2 . . 2.900 2.411 2.329 2.437 . 0 0 "[ . 1 . 2]" 1
200 1 19 ARG HA 1 19 ARG HG3 . . 3.110 2.611 2.458 2.797 . 0 0 "[ . 1 . 2]" 1
201 1 18 ARG HA 1 18 ARG HG2 . . 3.300 3.641 3.590 3.680 0.380 19 0 "[ . 1 . 2]" 1
202 1 18 ARG HA 1 18 ARG HB3 . . 2.810 2.470 2.359 2.542 . 0 0 "[ . 1 . 2]" 1
203 1 13 VAL HA 1 13 VAL QG . . 2.560 2.052 1.997 2.134 . 0 0 "[ . 1 . 2]" 1
204 1 14 LEU HA 1 14 LEU QD . . 3.120 1.963 1.866 2.259 . 0 0 "[ . 1 . 2]" 1
205 1 9 ARG HA 1 9 ARG HG3 . . 3.340 2.224 2.130 2.300 . 0 0 "[ . 1 . 2]" 1
206 1 9 ARG HA 1 9 ARG HB3 . . 3.010 2.836 2.802 2.867 . 0 0 "[ . 1 . 2]" 1
207 1 7 TYR QE 1 16 ARG HB2 . . 2.880 2.510 1.977 2.886 0.006 8 0 "[ . 1 . 2]" 1
208 1 5 TYR QE 1 18 ARG HB3 . . 3.190 3.232 3.172 3.277 0.087 18 0 "[ . 1 . 2]" 1
209 1 7 TYR QE 1 14 LEU QD . . 3.810 3.109 2.484 3.462 . 0 0 "[ . 1 . 2]" 1
210 1 7 TYR QD 1 14 LEU QD . . 3.500 1.864 1.734 1.922 . 0 0 "[ . 1 . 2]" 1
211 1 19 ARG HG2 1 21 TRP HE3 . . 3.210 2.162 1.942 2.353 . 0 0 "[ . 1 . 2]" 1
212 1 20 CYS HA 1 20 CYS HB3 . . 2.780 2.474 2.387 2.532 . 0 0 "[ . 1 . 2]" 1
213 1 17 TYR HA 1 17 TYR HB2 . . 2.670 2.370 2.351 2.391 . 0 0 "[ . 1 . 2]" 1
214 1 7 TYR QB 1 14 LEU QD . . 2.890 1.826 1.786 1.849 . 0 0 "[ . 1 . 2]" 1
215 1 21 TRP HA 1 21 TRP HB3 . . 2.980 2.451 2.396 2.526 . 0 0 "[ . 1 . 2]" 1
216 1 7 TYR HA 1 16 ARG HA . . 2.730 2.705 2.513 2.818 0.088 5 0 "[ . 1 . 2]" 1
217 1 21 TRP HB3 1 21 TRP HE3 . . 3.220 2.512 2.459 2.534 . 0 0 "[ . 1 . 2]" 1
218 1 8 ARG QB 1 17 TYR QD . . 3.680 3.622 3.402 3.732 0.052 8 0 "[ . 1 . 2]" 1
219 1 21 TRP HA 1 21 TRP HB2 . . 2.920 2.459 2.387 2.516 . 0 0 "[ . 1 . 2]" 1
220 1 7 TYR HA 1 7 TYR QB . . 2.610 2.469 2.422 2.493 . 0 0 "[ . 1 . 2]" 1
221 1 3 CYS HA 1 20 CYS HA . . 2.410 2.385 2.196 2.505 0.095 6 0 "[ . 1 . 2]" 1
222 1 17 TYR HA 1 17 TYR HB3 . . 2.680 2.545 2.519 2.570 . 0 0 "[ . 1 . 2]" 1
223 1 8 ARG QB 1 17 TYR QE . . 2.770 2.173 1.978 2.582 . 0 0 "[ . 1 . 2]" 1
224 1 21 TRP HB2 1 21 TRP HD1 . . 3.330 2.715 2.695 2.777 . 0 0 "[ . 1 . 2]" 1
225 1 5 TYR HA 1 5 TYR HB3 . . 2.890 2.480 2.365 2.670 . 0 0 "[ . 1 . 2]" 1
226 1 2 TRP HB2 1 2 TRP HE3 . . 3.610 2.438 2.415 2.477 . 0 0 "[ . 1 . 2]" 1
227 1 8 ARG HA 1 8 ARG QB . . 2.760 2.177 2.164 2.181 . 0 0 "[ . 1 . 2]" 1
228 1 3 CYS HA 1 3 CYS HB3 . . 2.900 2.476 2.434 2.524 . 0 0 "[ . 1 . 2]" 1
229 1 11 ARG HA 1 11 ARG QG . . 2.770 2.523 2.172 2.818 0.048 1 0 "[ . 1 . 2]" 1
230 1 11 ARG HA 1 11 ARG HB3 . . 2.790 2.485 2.390 2.632 . 0 0 "[ . 1 . 2]" 1
231 1 21 TRP H 1 21 TRP HE3 . . 3.820 3.119 2.940 3.696 . 0 0 "[ . 1 . 2]" 1
232 1 15 VAL QG 1 17 TYR H . . 3.640 4.451 3.716 4.969 1.329 7 16 "[ **-*+* ****** ****]" 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 37
_Distance_constraint_stats_list.Viol_total 58.478
_Distance_constraint_stats_list.Viol_max 0.114
_Distance_constraint_stats_list.Viol_rms 0.0470
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0487
_Distance_constraint_stats_list.Viol_average_violations_only 0.0790
_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 3 CYS 2.924 0.114 13 0 "[ . 1 . 2]"
1 20 CYS 2.924 0.114 13 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 3 CYS SG 1 20 CYS SG . . 2.000 2.062 1.988 2.107 0.107 4 0 "[ . 1 . 2]" 2
2 1 3 CYS SG 1 20 CYS CB . . 3.000 3.025 2.980 3.114 0.114 13 0 "[ . 1 . 2]" 2
3 1 3 CYS CB 1 20 CYS SG . . 3.000 3.049 2.995 3.110 0.110 20 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 18
_Distance_constraint_stats_list.Viol_count 332
_Distance_constraint_stats_list.Viol_total 2237.229
_Distance_constraint_stats_list.Viol_max 0.667
_Distance_constraint_stats_list.Viol_rms 0.2221
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3107
_Distance_constraint_stats_list.Viol_average_violations_only 0.3369
_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 2 TRP 20.811 0.585 10 16 "[* **.****+ ** ****-*]"
1 4 VAL 28.755 0.619 10 14 "[ **** * *+** **-* *2]"
1 6 ALA 10.258 0.614 17 1 "[ . 1 . + 2]"
1 8 ARG 40.308 0.667 19 20 [***********-******+*]
1 10 VAL 11.729 0.510 6 6 "[ ***.+ *1 .- 2]"
1 13 VAL 11.729 0.510 6 6 "[ ***.+ *1 .- 2]"
1 15 VAL 40.308 0.667 19 20 [***********-******+*]
1 17 TYR 10.258 0.614 17 1 "[ . 1 . + 2]"
1 19 ARG 28.755 0.619 10 14 "[ **** * *+** **-* *2]"
1 21 TRP 20.811 0.585 10 16 "[* **.****+ ** ****-*]"
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 2 TRP O 1 21 TRP H . . 1.800 2.317 2.207 2.373 0.573 13 14 "[* **.* * * *+ ****-*]" 3
2 1 2 TRP O 1 21 TRP N . . 2.700 3.224 3.111 3.285 0.585 10 15 "[* **.***-+ ** * ****]" 3
3 1 4 VAL H 1 19 ARG O . . 1.800 2.321 2.141 2.419 0.619 10 14 "[ **** * *+** **-* *2]" 3
4 1 4 VAL N 1 19 ARG O . . 2.700 3.170 3.013 3.306 0.606 7 9 "[ * ** + *1* *.- *2]" 3
5 1 4 VAL O 1 19 ARG H . . 1.800 2.095 1.806 2.316 0.516 4 2 "[ +. 1 .- 2]" 3
6 1 4 VAL O 1 19 ARG N . . 2.700 2.851 2.710 3.019 0.319 11 0 "[ . 1 . 2]" 3
7 1 6 ALA H 1 17 TYR O . . 1.800 1.777 1.752 1.793 . 0 0 "[ . 1 . 2]" 3
8 1 6 ALA N 1 17 TYR O . . 2.700 2.728 2.704 2.749 0.049 4 0 "[ . 1 . 2]" 3
9 1 6 ALA O 1 17 TYR H . . 1.800 2.013 1.864 2.344 0.544 17 1 "[ . 1 . + 2]" 3
10 1 6 ALA O 1 17 TYR N . . 2.700 2.972 2.815 3.314 0.614 17 1 "[ . 1 . + 2]" 3
11 1 8 ARG H 1 15 VAL O . . 1.800 2.380 2.346 2.412 0.612 8 20 [*******+*-**********] 3
12 1 8 ARG N 1 15 VAL O . . 2.700 3.306 3.268 3.367 0.667 19 20 [**********-*******+*] 3
13 1 8 ARG O 1 15 VAL H . . 1.800 2.184 1.823 2.356 0.556 7 5 "[ *.*+ 1 - * 2]" 3
14 1 8 ARG O 1 15 VAL N . . 2.700 3.145 2.800 3.320 0.620 7 8 "[ *.*+- 1 * * **]" 3
15 1 10 VAL H 1 13 VAL O . . 1.800 1.820 1.771 1.959 0.159 4 0 "[ . 1 . 2]" 3
16 1 10 VAL N 1 13 VAL O . . 2.700 2.742 2.700 2.919 0.219 4 0 "[ . 1 . 2]" 3
17 1 10 VAL O 1 13 VAL H . . 1.800 2.114 1.896 2.310 0.510 6 6 "[ ***.+ *1 .- 2]" 3
18 1 10 VAL O 1 13 VAL N . . 2.700 2.906 2.745 3.063 0.363 3 0 "[ . 1 . 2]" 3
stop_
save_
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