NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
468328 |
2a2b   |
6737 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2a2b
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 191
_Distance_constraint_stats_list.Viol_count 218
_Distance_constraint_stats_list.Viol_total 378.534
_Distance_constraint_stats_list.Viol_max 1.212
_Distance_constraint_stats_list.Viol_rms 0.0507
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0050
_Distance_constraint_stats_list.Viol_average_violations_only 0.0868
_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 2 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 SER 0.304 0.043 9 0 "[ . 1 . 2]"
1 4 TYR 0.280 0.043 9 0 "[ . 1 . 2]"
1 7 GLY 0.235 0.104 2 0 "[ . 1 . 2]"
1 8 VAL 0.889 0.368 2 0 "[ . 1 . 2]"
1 9 TYR 0.534 0.368 2 0 "[ . 1 . 2]"
1 10 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ASN 1.033 0.543 18 1 "[ . 1 . + 2]"
1 12 ASN 2.384 0.536 18 1 "[ . 1 . + 2]"
1 13 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 LYS 2.160 0.536 18 1 "[ . 1 . + 2]"
1 15 CYS 0.011 0.005 12 0 "[ . 1 . 2]"
1 16 TRP 0.079 0.052 19 0 "[ . 1 . 2]"
1 17 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ARG 0.001 0.001 18 0 "[ . 1 . 2]"
1 20 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 GLU 4.720 0.755 9 3 "[ . +1 * - 2]"
1 22 ALA 4.176 0.755 9 3 "[ . +1 * - 2]"
1 23 THR 0.001 0.001 17 0 "[ . 1 . 2]"
1 24 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 SER 6.348 1.212 16 4 "[ .**- 1 .+ 2]"
1 26 ILE 3.466 1.212 16 2 "[ . - 1 .+ 2]"
1 27 ILE 3.747 0.874 16 4 "[ .**- 1 .+ 2]"
1 28 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 MET 0.043 0.022 17 0 "[ . 1 . 2]"
1 31 ILE 0.140 0.011 9 0 "[ . 1 . 2]"
1 32 SER 2.445 0.491 17 0 "[ . 1 . 2]"
1 33 GLY 0.043 0.022 17 0 "[ . 1 . 2]"
1 34 TRP 0.087 0.021 17 0 "[ . 1 . 2]"
1 35 ALA 0.007 0.003 17 0 "[ . 1 . 2]"
1 36 SER 0.018 0.009 17 0 "[ . 1 . 2]"
1 37 GLY 0.002 0.002 9 0 "[ . 1 . 2]"
1 38 LEU 0.001 0.001 7 0 "[ . 1 . 2]"
1 39 ALA 0.007 0.002 9 0 "[ . 1 . 2]"
1 40 GLY 0.011 0.003 14 0 "[ . 1 . 2]"
1 41 MET 0.003 0.003 14 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 13 LYS H 1 13 LYS HG3 . . 5.240 3.610 1.949 4.765 . 0 0 "[ . 1 . 2]" 1
2 1 22 ALA MB 1 24 GLN H . . 5.000 4.612 4.197 4.996 . 0 0 "[ . 1 . 2]" 1
3 1 35 ALA H 1 35 ALA MB . . 3.550 2.137 2.126 2.151 . 0 0 "[ . 1 . 2]" 1
4 1 23 THR MG 1 24 GLN H . . 5.180 2.580 1.805 3.337 . 0 0 "[ . 1 . 2]" 1
5 1 26 ILE H 1 26 ILE MG . . 4.370 2.693 1.896 3.697 . 0 0 "[ . 1 . 2]" 1
6 1 26 ILE MG 1 27 ILE H . . 4.240 3.757 2.016 4.171 . 0 0 "[ . 1 . 2]" 1
7 1 35 ALA MB 1 37 GLY H . . 4.500 4.478 4.421 4.502 0.002 9 0 "[ . 1 . 2]" 1
8 1 39 ALA H 1 39 ALA MB . . 3.490 1.993 1.935 2.113 . 0 0 "[ . 1 . 2]" 1
9 1 3 SER H 1 8 VAL MG2 . . 4.570 4.366 3.305 4.577 0.007 16 0 "[ . 1 . 2]" 1
10 1 26 ILE H 1 26 ILE MD . . 4.420 3.414 1.785 4.087 . 0 0 "[ . 1 . 2]" 1
11 1 31 ILE H 1 31 ILE MD . . 4.510 4.252 4.249 4.257 . 0 0 "[ . 1 . 2]" 1
12 1 8 VAL H 1 8 VAL MG2 . . 3.710 3.367 2.452 3.879 0.169 4 0 "[ . 1 . 2]" 1
13 1 34 TRP HZ3 1 38 LEU QD . . 5.120 3.946 3.686 4.313 . 0 0 "[ . 1 . 2]" 1
14 1 8 VAL MG1 1 9 TYR QE . . 5.090 4.598 2.662 5.458 0.368 2 0 "[ . 1 . 2]" 1
15 1 16 TRP HD1 1 17 VAL QG . . 5.500 4.555 2.557 5.397 . 0 0 "[ . 1 . 2]" 1
16 1 19 ARG HB3 1 19 ARG HE . . 4.230 2.924 1.969 3.942 . 0 0 "[ . 1 . 2]" 1
17 1 34 TRP HZ3 1 35 ALA MB . . 5.350 5.343 5.326 5.353 0.003 17 0 "[ . 1 . 2]" 1
18 1 8 VAL H 1 8 VAL HB . . 3.820 3.078 2.194 3.783 . 0 0 "[ . 1 . 2]" 1
19 1 21 GLU HG3 1 22 ALA H . . 5.500 3.896 1.954 5.213 . 0 0 "[ . 1 . 2]" 1
20 1 12 ASN H 1 12 ASN HB3 . . 4.000 3.717 2.844 4.004 0.004 5 0 "[ . 1 . 2]" 1
21 1 11 ASN HB3 1 12 ASN H . . 3.700 2.189 1.939 3.932 0.232 13 0 "[ . 1 . 2]" 1
22 1 18 ASN H 1 18 ASN HB3 . . 4.000 3.450 2.557 4.000 . 0 0 "[ . 1 . 2]" 1
23 1 7 GLY HA3 1 9 TYR QE . . 5.580 5.247 2.551 5.597 0.017 11 0 "[ . 1 . 2]" 1
24 1 7 GLY HA2 1 9 TYR QE . . 5.410 4.268 2.186 5.077 . 0 0 "[ . 1 . 2]" 1
25 1 9 TYR HA 1 9 TYR QD . . 4.350 3.667 2.825 3.776 . 0 0 "[ . 1 . 2]" 1
26 1 34 TRP HE3 1 35 ALA HA . . 4.700 4.613 4.546 4.668 . 0 0 "[ . 1 . 2]" 1
27 1 30 MET HA 1 31 ILE H . . 4.220 3.630 3.579 3.636 . 0 0 "[ . 1 . 2]" 1
28 1 39 ALA HA 1 40 GLY H . . 4.260 3.538 3.518 3.566 . 0 0 "[ . 1 . 2]" 1
29 1 26 ILE HA 1 27 ILE H . . 5.500 3.600 3.576 3.624 . 0 0 "[ . 1 . 2]" 1
30 1 25 SER HB3 1 27 ILE H . . 3.980 3.327 2.672 4.854 0.874 16 4 "[ .**- 1 .+ 2]" 1
31 1 20 GLY QA 1 21 GLU H . . 3.720 2.511 2.177 2.691 . 0 0 "[ . 1 . 2]" 1
32 1 37 GLY HA3 1 40 GLY H . . 5.500 4.311 4.245 4.391 . 0 0 "[ . 1 . 2]" 1
33 1 25 SER H 1 25 SER HB3 . . 3.690 3.270 2.354 3.627 . 0 0 "[ . 1 . 2]" 1
34 1 23 THR H 1 23 THR HB . . 3.650 2.235 2.049 2.590 . 0 0 "[ . 1 . 2]" 1
35 1 37 GLY HA3 1 38 LEU H . . 3.920 2.757 2.702 2.828 . 0 0 "[ . 1 . 2]" 1
36 1 37 GLY HA2 1 38 LEU H . . 4.030 3.639 3.630 3.644 . 0 0 "[ . 1 . 2]" 1
37 1 35 ALA HA 1 39 ALA H . . 5.500 3.630 3.259 3.995 . 0 0 "[ . 1 . 2]" 1
38 1 23 THR HA 1 24 GLN H . . 4.540 3.608 3.505 3.632 . 0 0 "[ . 1 . 2]" 1
39 1 21 GLU HA 1 24 GLN H . . 5.500 3.453 2.927 3.911 . 0 0 "[ . 1 . 2]" 1
40 1 32 SER HA 1 35 ALA H . . 5.020 3.746 3.643 3.848 . 0 0 "[ . 1 . 2]" 1
41 1 3 SER H 1 3 SER HB3 . . 4.010 3.572 3.039 4.013 0.003 7 0 "[ . 1 . 2]" 1
42 1 3 SER HB3 1 4 TYR H . . 4.430 3.485 1.949 4.470 0.040 16 0 "[ . 1 . 2]" 1
43 1 28 GLY HA3 1 29 GLY H . . 4.460 3.271 2.772 3.560 . 0 0 "[ . 1 . 2]" 1
44 1 19 ARG HA 1 20 GLY H . . 4.360 3.559 3.151 3.647 . 0 0 "[ . 1 . 2]" 1
45 1 2 ARG HA 1 3 SER H . . 3.640 2.576 2.225 3.638 . 0 0 "[ . 1 . 2]" 1
46 1 3 SER HA 1 4 TYR H . . 3.600 3.307 2.327 3.643 0.043 9 0 "[ . 1 . 2]" 1
47 1 34 TRP H 1 34 TRP HD1 . . 4.670 4.671 4.664 4.691 0.021 17 0 "[ . 1 . 2]" 1
48 1 39 ALA H 1 40 GLY H . . 4.420 2.560 2.516 2.645 . 0 0 "[ . 1 . 2]" 1
49 1 38 LEU H 1 40 GLY H . . 5.500 3.774 3.684 3.998 . 0 0 "[ . 1 . 2]" 1
50 1 36 SER H 1 37 GLY H . . 3.450 2.649 2.546 2.718 . 0 0 "[ . 1 . 2]" 1
51 1 40 GLY H 1 41 MET H . . 3.950 3.705 2.955 3.954 0.003 14 0 "[ . 1 . 2]" 1
52 1 16 TRP H 1 16 TRP HE3 . . 5.080 3.810 1.950 5.103 0.023 13 0 "[ . 1 . 2]" 1
53 1 31 ILE H 1 32 SER H . . 3.650 2.877 2.875 2.885 . 0 0 "[ . 1 . 2]" 1
54 1 12 ASN H 1 12 ASN QD . . 4.230 3.131 1.919 3.781 . 0 0 "[ . 1 . 2]" 1
55 1 36 SER H 1 38 LEU H . . 4.550 4.392 4.261 4.511 . 0 0 "[ . 1 . 2]" 1
56 1 9 TYR H 1 9 TYR QE . . 4.530 3.846 3.675 4.121 . 0 0 "[ . 1 . 2]" 1
57 1 7 GLY H 1 9 TYR QE . . 4.800 3.854 2.730 4.803 0.003 11 0 "[ . 1 . 2]" 1
58 1 3 SER H 1 9 TYR QD . . 5.280 3.915 1.948 5.281 0.001 6 0 "[ . 1 . 2]" 1
59 1 3 SER H 1 4 TYR QD . . 4.710 2.417 1.948 3.952 . 0 0 "[ . 1 . 2]" 1
60 1 4 TYR H 1 4 TYR QD . . 4.430 2.974 2.042 3.683 . 0 0 "[ . 1 . 2]" 1
61 1 9 TYR H 1 9 TYR QD . . 4.210 2.140 1.947 2.440 . 0 0 "[ . 1 . 2]" 1
62 1 9 TYR QD 1 10 CYS H . . 4.890 3.086 2.051 4.431 . 0 0 "[ . 1 . 2]" 1
63 1 34 TRP HE3 1 35 ALA H . . 4.730 3.873 3.808 3.997 . 0 0 "[ . 1 . 2]" 1
64 1 8 VAL H 1 9 TYR H . . 4.310 2.714 1.893 3.844 . 0 0 "[ . 1 . 2]" 1
65 1 7 GLY H 1 8 VAL H . . 4.010 3.176 1.935 4.035 0.025 3 0 "[ . 1 . 2]" 1
66 1 35 ALA H 1 36 SER H . . 4.060 2.656 2.562 2.706 . 0 0 "[ . 1 . 2]" 1
67 1 23 THR H 1 24 GLN H . . 3.710 2.741 2.369 3.113 . 0 0 "[ . 1 . 2]" 1
68 1 34 TRP H 1 35 ALA H . . 3.810 2.802 2.773 2.839 . 0 0 "[ . 1 . 2]" 1
69 1 22 ALA H 1 23 THR H . . 3.720 2.775 2.643 2.843 . 0 0 "[ . 1 . 2]" 1
70 1 3 SER H 1 4 TYR H . . 3.000 2.349 1.884 3.003 0.003 10 0 "[ . 1 . 2]" 1
71 1 27 ILE H 1 28 GLY H . . 3.730 2.666 2.322 2.779 . 0 0 "[ . 1 . 2]" 1
72 1 19 ARG H 1 20 GLY H . . 4.330 2.400 1.976 2.925 . 0 0 "[ . 1 . 2]" 1
73 1 2 ARG H 1 3 SER H . . 4.770 4.379 2.876 4.674 . 0 0 "[ . 1 . 2]" 1
74 1 20 GLY H 1 21 GLU H . . 4.360 3.086 2.282 4.247 . 0 0 "[ . 1 . 2]" 1
75 1 13 LYS H 1 14 LYS H . . 4.290 2.281 2.077 2.835 . 0 0 "[ . 1 . 2]" 1
76 1 10 CYS H 1 11 ASN H . . 4.720 4.345 3.626 4.647 . 0 0 "[ . 1 . 2]" 1
77 1 39 ALA MB 1 41 MET H . . 4.490 4.374 4.303 4.489 . 0 0 "[ . 1 . 2]" 1
78 1 38 LEU H 1 38 LEU HG . . 3.890 1.971 1.950 2.039 . 0 0 "[ . 1 . 2]" 1
79 1 17 VAL QG 1 18 ASN H . . 4.240 2.374 1.795 3.750 . 0 0 "[ . 1 . 2]" 1
80 1 3 SER H 1 8 VAL MG1 . . 4.190 3.231 1.911 4.195 0.005 3 0 "[ . 1 . 2]" 1
81 1 8 VAL H 1 8 VAL MG1 . . 4.030 3.434 1.942 3.984 . 0 0 "[ . 1 . 2]" 1
82 1 38 LEU H 1 38 LEU QD . . 3.880 2.861 2.820 2.896 . 0 0 "[ . 1 . 2]" 1
83 1 34 TRP HE3 1 38 LEU QD . . 5.020 3.506 3.292 3.811 . 0 0 "[ . 1 . 2]" 1
84 1 4 TYR QD 1 8 VAL MG1 . . 4.800 2.298 1.822 3.318 . 0 0 "[ . 1 . 2]" 1
85 1 34 TRP HE3 1 35 ALA MB . . 4.800 3.972 3.949 4.000 . 0 0 "[ . 1 . 2]" 1
86 1 38 LEU HA 1 38 LEU QD . . 3.410 2.857 2.373 3.390 . 0 0 "[ . 1 . 2]" 1
87 1 8 VAL HA 1 8 VAL MG1 . . 3.690 2.696 2.231 3.160 . 0 0 "[ . 1 . 2]" 1
88 1 26 ILE HA 1 26 ILE MD . . 4.000 3.789 3.408 4.012 0.012 17 0 "[ . 1 . 2]" 1
89 1 21 GLU HA 1 21 GLU HG3 . . 4.020 3.296 2.157 4.235 0.215 19 0 "[ . 1 . 2]" 1
90 1 30 MET HA 1 30 MET HG3 . . 3.990 3.473 2.144 3.701 . 0 0 "[ . 1 . 2]" 1
91 1 38 LEU HA 1 38 LEU HG . . 3.720 3.195 2.867 3.657 . 0 0 "[ . 1 . 2]" 1
92 1 27 ILE HA 1 27 ILE MG . . 3.600 2.717 2.026 3.197 . 0 0 "[ . 1 . 2]" 1
93 1 31 ILE MG 1 32 SER HB3 . . 5.010 4.245 3.622 4.643 . 0 0 "[ . 1 . 2]" 1
94 1 32 SER HA 1 35 ALA MB . . 5.500 3.051 2.976 3.173 . 0 0 "[ . 1 . 2]" 1
95 1 22 ALA MB 1 23 THR HB . . 4.180 4.030 3.651 4.181 0.001 17 0 "[ . 1 . 2]" 1
96 1 23 THR HA 1 23 THR MG . . 3.490 2.792 2.452 3.245 . 0 0 "[ . 1 . 2]" 1
97 1 27 ILE HB 1 27 ILE MD . . 3.650 2.030 1.967 2.235 . 0 0 "[ . 1 . 2]" 1
98 1 26 ILE MG 1 27 ILE HA . . 5.460 4.801 3.087 5.478 0.018 8 0 "[ . 1 . 2]" 1
99 1 27 ILE H 1 27 ILE HB . . 3.430 2.681 2.141 3.530 0.100 10 0 "[ . 1 . 2]" 1
100 1 30 MET HB3 1 33 GLY H . . 5.080 5.081 5.072 5.102 0.022 17 0 "[ . 1 . 2]" 1
101 1 31 ILE H 1 31 ILE HB . . 4.090 2.479 2.457 2.483 . 0 0 "[ . 1 . 2]" 1
102 1 37 GLY H 1 38 LEU HG . . 5.290 3.992 3.738 4.171 . 0 0 "[ . 1 . 2]" 1
103 1 17 VAL HB 1 18 ASN H . . 5.500 3.401 2.199 4.677 . 0 0 "[ . 1 . 2]" 1
104 1 30 MET HG3 1 31 ILE H . . 5.490 4.854 4.695 5.166 . 0 0 "[ . 1 . 2]" 1
105 1 34 TRP H 1 34 TRP HB3 . . 3.830 2.621 2.602 2.631 . 0 0 "[ . 1 . 2]" 1
106 1 36 SER HA 1 37 GLY H . . 4.590 3.578 3.570 3.589 . 0 0 "[ . 1 . 2]" 1
107 1 14 LYS HA 1 15 CYS H . . 4.070 3.078 2.461 3.638 . 0 0 "[ . 1 . 2]" 1
108 1 32 SER HA 1 36 SER H . . 5.500 4.007 3.848 4.155 . 0 0 "[ . 1 . 2]" 1
109 1 35 ALA HA 1 36 SER H . . 3.620 3.588 3.576 3.603 . 0 0 "[ . 1 . 2]" 1
110 1 25 SER HB3 1 26 ILE H . . 4.020 3.480 2.863 4.333 0.313 6 0 "[ . 1 . 2]" 1
111 1 32 SER H 1 32 SER HB3 . . 3.070 3.003 2.329 3.561 0.491 17 0 "[ . 1 . 2]" 1
112 1 31 ILE MG 1 34 TRP HE3 . . 5.500 5.499 5.487 5.509 0.009 17 0 "[ . 1 . 2]" 1
113 1 9 TYR HB3 1 9 TYR QE . . 4.510 4.493 4.467 4.521 0.011 12 0 "[ . 1 . 2]" 1
114 1 34 TRP HB3 1 34 TRP HE3 . . 3.860 2.348 2.342 2.353 . 0 0 "[ . 1 . 2]" 1
115 1 16 TRP HA 1 16 TRP HE3 . . 5.500 3.992 2.296 4.850 . 0 0 "[ . 1 . 2]" 1
116 1 31 ILE HA 1 34 TRP HE3 . . 4.400 3.912 3.743 4.018 . 0 0 "[ . 1 . 2]" 1
117 1 14 LYS QZ 1 15 CYS H . . 5.150 4.917 3.561 5.155 0.005 12 0 "[ . 1 . 2]" 1
118 1 16 TRP H 1 16 TRP HD1 . . 5.500 4.197 2.949 5.552 0.052 19 0 "[ . 1 . 2]" 1
119 1 28 GLY H 1 30 MET H . . 6.000 5.202 2.998 5.961 . 0 0 "[ . 1 . 2]" 1
120 1 28 GLY H 1 29 GLY H . . 4.110 3.307 2.899 3.758 . 0 0 "[ . 1 . 2]" 1
121 1 29 GLY H 1 30 MET H . . 4.090 2.605 2.535 2.688 . 0 0 "[ . 1 . 2]" 1
122 1 11 ASN HD21 1 12 ASN QD . . 4.550 2.809 1.710 4.393 . 0 0 "[ . 1 . 2]" 1
123 1 31 ILE HA 1 34 TRP HB3 . . 4.390 2.799 2.666 2.886 . 0 0 "[ . 1 . 2]" 1
124 1 31 ILE MD 1 31 ILE MG . . 2.650 1.942 1.880 1.972 . 0 0 "[ . 1 . 2]" 1
125 1 31 ILE H 1 31 ILE MG . . 3.840 1.897 1.879 1.900 . 0 0 "[ . 1 . 2]" 1
126 1 38 LEU H 1 38 LEU HB3 . . 3.610 3.150 2.551 3.537 . 0 0 "[ . 1 . 2]" 1
127 1 9 TYR H 1 9 TYR HB3 . . 3.510 2.698 2.318 3.464 . 0 0 "[ . 1 . 2]" 1
128 1 25 SER HB3 1 26 ILE MG . . 5.580 5.401 3.779 6.792 1.212 16 2 "[ . - 1 .+ 2]" 1
129 1 9 TYR H 1 10 CYS H . . 3.620 2.932 2.283 3.232 . 0 0 "[ . 1 . 2]" 1
130 1 33 GLY H 1 35 ALA H . . 5.500 4.320 4.214 4.411 . 0 0 "[ . 1 . 2]" 1
131 1 33 GLY H 1 34 TRP H . . 3.780 2.546 2.473 2.676 . 0 0 "[ . 1 . 2]" 1
132 1 30 MET H 1 31 ILE H . . 3.560 2.819 2.736 2.885 . 0 0 "[ . 1 . 2]" 1
133 1 37 GLY H 1 38 LEU H . . 3.810 2.659 2.563 2.778 . 0 0 "[ . 1 . 2]" 1
134 1 34 TRP H 1 36 SER H . . 3.840 3.840 3.837 3.849 0.009 17 0 "[ . 1 . 2]" 1
135 1 34 TRP HA 1 34 TRP HD1 . . 4.620 2.363 2.331 2.396 . 0 0 "[ . 1 . 2]" 1
136 1 3 SER HA 1 9 TYR QD . . 5.110 2.760 1.999 3.966 . 0 0 "[ . 1 . 2]" 1
137 1 3 SER HA 1 9 TYR QE . . 5.500 2.766 2.012 4.241 . 0 0 "[ . 1 . 2]" 1
138 1 3 SER HB3 1 9 TYR QE . . 5.220 4.456 1.999 5.214 . 0 0 "[ . 1 . 2]" 1
139 1 34 TRP HB3 1 34 TRP HZ3 . . 5.500 4.799 4.794 4.804 . 0 0 "[ . 1 . 2]" 1
140 1 31 ILE MD 1 32 SER H . . 4.160 4.166 4.164 4.171 0.011 9 0 "[ . 1 . 2]" 1
141 1 38 LEU HG 1 40 GLY H . . 5.500 5.064 4.239 5.501 0.001 7 0 "[ . 1 . 2]" 1
142 1 12 ASN HB3 1 14 LYS H . . 5.500 5.307 3.876 6.036 0.536 18 1 "[ . 1 . + 2]" 1
143 1 10 CYS HB3 1 11 ASN H . . 5.500 3.007 1.948 4.378 . 0 0 "[ . 1 . 2]" 1
144 1 11 ASN HB3 1 14 LYS QZ . . 5.570 3.590 2.756 5.005 . 0 0 "[ . 1 . 2]" 1
145 1 37 GLY HA2 1 40 GLY H . . 5.500 3.346 3.245 3.565 . 0 0 "[ . 1 . 2]" 1
146 1 40 GLY HA3 1 41 MET H . . 4.160 3.566 2.912 3.645 . 0 0 "[ . 1 . 2]" 1
147 1 7 GLY HA3 1 8 VAL H . . 4.280 3.231 2.214 3.643 . 0 0 "[ . 1 . 2]" 1
148 1 7 GLY HA2 1 8 VAL H . . 4.190 2.703 2.199 3.642 . 0 0 "[ . 1 . 2]" 1
149 1 40 GLY HA2 1 41 MET H . . 4.540 2.686 2.490 3.612 . 0 0 "[ . 1 . 2]" 1
150 1 39 ALA HA 1 41 MET H . . 4.530 3.949 3.765 4.201 . 0 0 "[ . 1 . 2]" 1
151 1 7 GLY H 1 7 GLY HA2 . . 3.060 2.498 2.246 2.958 . 0 0 "[ . 1 . 2]" 1
152 1 7 GLY HA3 1 8 VAL HB . . 5.500 5.041 4.509 5.604 0.104 2 0 "[ . 1 . 2]" 1
153 1 21 GLU HG3 1 22 ALA MB . . 5.500 4.935 3.099 6.255 0.755 9 3 "[ . +1 * - 2]" 1
154 1 4 TYR HB3 1 8 VAL MG1 . . 4.820 3.873 2.995 4.526 . 0 0 "[ . 1 . 2]" 1
155 1 4 TYR HB3 1 8 VAL MG2 . . 5.240 2.867 2.310 3.994 . 0 0 "[ . 1 . 2]" 1
156 1 34 TRP HB3 1 35 ALA MB . . 5.180 3.697 3.652 3.736 . 0 0 "[ . 1 . 2]" 1
157 1 31 ILE MG 1 32 SER HA . . 3.580 3.344 3.211 3.384 . 0 0 "[ . 1 . 2]" 1
158 1 39 ALA MB 1 40 GLY HA2 . . 3.870 3.869 3.853 3.872 0.002 9 0 "[ . 1 . 2]" 1
159 1 8 VAL MG2 1 9 TYR H . . 4.670 3.644 1.985 4.193 . 0 0 "[ . 1 . 2]" 1
160 1 27 ILE H 1 27 ILE MD . . 3.870 3.541 1.927 3.875 0.005 15 0 "[ . 1 . 2]" 1
161 1 37 GLY H 1 38 LEU QD . . 4.360 4.233 4.185 4.295 . 0 0 "[ . 1 . 2]" 1
162 1 16 TRP H 1 17 VAL QG . . 4.640 4.177 3.037 4.582 . 0 0 "[ . 1 . 2]" 1
163 1 22 ALA H 1 22 ALA MB . . 3.410 2.101 1.941 2.161 . 0 0 "[ . 1 . 2]" 1
164 1 39 ALA MB 1 40 GLY H . . 3.910 2.943 2.811 3.022 . 0 0 "[ . 1 . 2]" 1
165 1 22 ALA MB 1 23 THR H . . 3.770 2.438 2.364 2.621 . 0 0 "[ . 1 . 2]" 1
166 1 35 ALA MB 1 36 SER H . . 3.840 2.664 2.595 2.727 . 0 0 "[ . 1 . 2]" 1
167 1 27 ILE H 1 27 ILE MG . . 3.660 2.702 1.865 3.728 0.068 17 0 "[ . 1 . 2]" 1
168 1 31 ILE MG 1 32 SER H . . 4.190 1.838 1.828 1.841 . 0 0 "[ . 1 . 2]" 1
169 1 19 ARG H 1 19 ARG HB3 . . 4.090 3.281 2.716 3.614 . 0 0 "[ . 1 . 2]" 1
170 1 24 GLN H 1 24 GLN HB3 . . 3.650 3.181 2.384 3.564 . 0 0 "[ . 1 . 2]" 1
171 1 7 GLY H 1 8 VAL HB . . 4.800 4.344 3.341 4.805 0.005 10 0 "[ . 1 . 2]" 1
172 1 21 GLU H 1 21 GLU HB3 . . 3.580 2.824 2.364 3.550 . 0 0 "[ . 1 . 2]" 1
173 1 26 ILE H 1 26 ILE HB . . 3.610 3.166 2.247 3.547 . 0 0 "[ . 1 . 2]" 1
174 1 30 MET H 1 30 MET HB3 . . 3.920 3.442 3.426 3.499 . 0 0 "[ . 1 . 2]" 1
175 1 30 MET HB3 1 31 ILE H . . 4.030 3.128 3.077 3.463 . 0 0 "[ . 1 . 2]" 1
176 1 41 MET H 1 41 MET HG3 . . 4.620 3.623 2.593 4.481 . 0 0 "[ . 1 . 2]" 1
177 1 30 MET H 1 30 MET HG3 . . 4.430 3.362 2.809 3.687 . 0 0 "[ . 1 . 2]" 1
178 1 11 ASN H 1 11 ASN HB3 . . 3.890 2.775 2.279 3.315 . 0 0 "[ . 1 . 2]" 1
179 1 15 CYS H 1 15 CYS HB3 . . 3.970 3.608 2.973 3.905 . 0 0 "[ . 1 . 2]" 1
180 1 11 ASN HB3 1 11 ASN HD22 . . 3.610 3.538 3.446 4.153 0.543 18 1 "[ . 1 . + 2]" 1
181 1 34 TRP HB3 1 36 SER H . . 4.870 4.731 4.693 4.769 . 0 0 "[ . 1 . 2]" 1
182 1 34 TRP HB3 1 35 ALA H . . 4.220 2.362 2.290 2.473 . 0 0 "[ . 1 . 2]" 1
183 1 35 ALA HA 1 37 GLY H . . 4.530 4.132 4.088 4.200 . 0 0 "[ . 1 . 2]" 1
184 1 31 ILE HA 1 32 SER H . . 4.360 3.633 3.632 3.634 . 0 0 "[ . 1 . 2]" 1
185 1 31 ILE HA 1 34 TRP H . . 3.950 2.961 2.916 3.115 . 0 0 "[ . 1 . 2]" 1
186 1 19 ARG HA 1 19 ARG HE . . 4.960 4.487 2.865 4.961 0.001 18 0 "[ . 1 . 2]" 1
187 1 8 VAL MG1 1 9 TYR H . . 4.250 2.568 1.862 3.357 . 0 0 "[ . 1 . 2]" 1
188 1 26 ILE HB 1 27 ILE H . . 3.860 3.481 2.605 3.900 0.040 18 0 "[ . 1 . 2]" 1
189 1 8 VAL HB 1 9 TYR H . . 3.660 2.774 2.072 3.686 0.026 5 0 "[ . 1 . 2]" 1
190 1 21 GLU HB3 1 22 ALA H . . 4.270 3.606 2.326 4.400 0.130 8 0 "[ . 1 . 2]" 1
191 1 35 ALA HA 1 38 LEU HB3 . . 5.500 4.332 4.198 4.442 . 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 14
_Distance_constraint_stats_list.Viol_count 6
_Distance_constraint_stats_list.Viol_total 48.791
_Distance_constraint_stats_list.Viol_max 1.020
_Distance_constraint_stats_list.Viol_rms 0.0815
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0087
_Distance_constraint_stats_list.Viol_average_violations_only 0.4066
_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 9 TYR 2.438 1.020 6 2 "[ .+ 1 - . 2]"
1 10 CYS 2.438 1.020 6 2 "[ .+ 1 - . 2]"
1 12 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ILE 0.002 0.001 17 0 "[ . 1 . 2]"
1 32 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 TRP 0.002 0.001 17 0 "[ . 1 . 2]"
1 35 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 GLY 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 24 GLN HB3 1 25 SER H . . 6.000 3.608 3.085 4.232 . 0 0 "[ . 1 . 2]" 2
2 1 31 ILE HA 1 34 TRP HD1 . . 6.000 5.928 5.816 6.001 0.001 17 0 "[ . 1 . 2]" 2
3 1 32 SER H 1 34 TRP H . . 5.500 4.301 4.205 4.383 . 0 0 "[ . 1 . 2]" 2
4 1 34 TRP HD1 1 35 ALA H . . 6.000 5.403 5.349 5.466 . 0 0 "[ . 1 . 2]" 2
5 1 16 TRP HA 1 17 VAL QG . . 6.000 3.721 3.035 4.532 . 0 0 "[ . 1 . 2]" 2
6 1 19 ARG HA 1 22 ALA MB . . 6.000 3.327 2.029 5.990 . 0 0 "[ . 1 . 2]" 2
7 1 9 TYR QD 1 10 CYS HB3 . . 6.000 5.021 2.069 7.020 1.020 6 2 "[ .+ 1 - . 2]" 2
8 1 34 TRP H 1 34 TRP HE3 . . 6.000 4.916 4.895 4.927 . 0 0 "[ . 1 . 2]" 2
9 1 31 ILE HB 1 32 SER H . . 4.000 3.883 3.863 3.888 . 0 0 "[ . 1 . 2]" 2
10 1 38 LEU QD 1 40 GLY H . . 6.000 4.754 3.989 5.184 . 0 0 "[ . 1 . 2]" 2
11 1 31 ILE HB 1 33 GLY H . . 6.000 5.560 5.505 5.774 . 0 0 "[ . 1 . 2]" 2
12 1 9 TYR HB3 1 10 CYS H . . 6.000 4.087 3.243 4.723 . 0 0 "[ . 1 . 2]" 2
13 1 12 ASN QD 1 13 LYS QZ . . 6.000 4.945 3.924 5.694 . 0 0 "[ . 1 . 2]" 2
14 1 31 ILE HA 1 31 ILE MD . . 4.000 3.818 3.809 3.820 . 0 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 7
_Distance_constraint_stats_list.Viol_count 10
_Distance_constraint_stats_list.Viol_total 1.142
_Distance_constraint_stats_list.Viol_max 0.019
_Distance_constraint_stats_list.Viol_rms 0.0021
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0057
_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 4 TYR 0.003 0.003 6 0 "[ . 1 . 2]"
1 6 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 VAL 0.003 0.003 6 0 "[ . 1 . 2]"
1 11 ASN 0.048 0.019 18 0 "[ . 1 . 2]"
1 12 ASN 0.006 0.005 16 0 "[ . 1 . 2]"
1 14 LYS 0.029 0.019 18 0 "[ . 1 . 2]"
1 16 TRP 0.025 0.011 16 0 "[ . 1 . 2]"
1 19 ARG 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 4 TYR H 1 8 VAL MG2 . . 5.000 4.184 2.255 5.003 0.003 6 0 "[ . 1 . 2]" 3
2 1 6 ASN QD 1 19 ARG QH1 . . 5.500 4.178 2.516 5.343 . 0 0 "[ . 1 . 2]" 3
3 1 11 ASN HB3 1 16 TRP HH2 . . 5.000 4.698 3.567 5.011 0.011 16 0 "[ . 1 . 2]" 3
4 1 11 ASN HB3 1 16 TRP HZ3 . . 5.000 3.923 2.367 5.009 0.009 16 0 "[ . 1 . 2]" 3
5 1 11 ASN H 1 16 TRP HZ3 . . 5.000 4.146 1.953 5.000 0.000 7 0 "[ . 1 . 2]" 3
6 1 11 ASN H 1 14 LYS H . . 5.000 4.551 3.746 5.019 0.019 18 0 "[ . 1 . 2]" 3
7 1 12 ASN H 1 14 LYS QZ . . 5.000 4.506 3.962 5.005 0.005 16 0 "[ . 1 . 2]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 32
_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 4 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 ALA 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 4 TYR H 1 5 GLY H . . 6.000 3.541 2.212 4.671 . 0 0 "[ . 1 . 2]" 4
2 1 5 GLY H 1 6 ASN H . . 6.000 3.805 2.042 4.502 . 0 0 "[ . 1 . 2]" 4
3 1 6 ASN H 1 7 GLY H . . 6.000 3.438 1.899 4.486 . 0 0 "[ . 1 . 2]" 4
4 1 11 ASN H 1 12 ASN H . . 6.000 3.099 2.422 4.579 . 0 0 "[ . 1 . 2]" 4
5 1 12 ASN H 1 13 LYS H . . 6.000 2.630 2.142 4.192 . 0 0 "[ . 1 . 2]" 4
6 1 14 LYS H 1 15 CYS H . . 6.000 3.860 2.543 4.535 . 0 0 "[ . 1 . 2]" 4
7 1 16 TRP H 1 17 VAL H . . 6.000 3.751 1.897 4.619 . 0 0 "[ . 1 . 2]" 4
8 1 17 VAL H 1 18 ASN H . . 6.000 3.072 1.900 4.595 . 0 0 "[ . 1 . 2]" 4
9 1 18 ASN H 1 19 ARG H . . 6.000 3.704 2.135 4.356 . 0 0 "[ . 1 . 2]" 4
10 1 24 GLN H 1 25 SER H . . 6.000 2.947 2.733 3.111 . 0 0 "[ . 1 . 2]" 4
11 1 25 SER H 1 26 ILE H . . 6.000 4.518 4.194 4.673 . 0 0 "[ . 1 . 2]" 4
12 1 32 SER H 1 33 GLY H . . 6.000 2.905 2.879 2.931 . 0 0 "[ . 1 . 2]" 4
13 1 5 GLY QA 1 6 ASN H . . 6.000 2.372 2.179 2.833 . 0 0 "[ . 1 . 2]" 4
14 1 6 ASN HA 1 7 GLY H . . 6.000 2.740 2.264 3.655 . 0 0 "[ . 1 . 2]" 4
15 1 8 VAL HA 1 9 TYR H . . 6.000 3.617 3.573 3.642 . 0 0 "[ . 1 . 2]" 4
16 1 9 TYR HA 1 10 CYS H . . 6.000 3.418 2.672 3.642 . 0 0 "[ . 1 . 2]" 4
17 1 10 CYS HA 1 11 ASN H . . 6.000 2.524 2.236 2.851 . 0 0 "[ . 1 . 2]" 4
18 1 11 ASN HA 1 12 ASN H . . 6.000 3.470 2.515 3.655 . 0 0 "[ . 1 . 2]" 4
19 1 13 LYS HA 1 14 LYS H . . 6.000 3.580 3.518 3.624 . 0 0 "[ . 1 . 2]" 4
20 1 15 CYS HA 1 16 TRP H . . 6.000 2.936 2.222 3.644 . 0 0 "[ . 1 . 2]" 4
21 1 16 TRP HA 1 17 VAL H . . 6.000 2.765 2.208 3.645 . 0 0 "[ . 1 . 2]" 4
22 1 17 VAL HA 1 18 ASN H . . 6.000 3.291 2.183 3.641 . 0 0 "[ . 1 . 2]" 4
23 1 18 ASN HA 1 19 ARG H . . 6.000 2.353 2.253 2.814 . 0 0 "[ . 1 . 2]" 4
24 1 21 GLU HA 1 22 ALA H . . 6.000 3.561 3.425 3.640 . 0 0 "[ . 1 . 2]" 4
25 1 22 ALA HA 1 23 THR H . . 6.000 3.628 3.601 3.632 . 0 0 "[ . 1 . 2]" 4
26 1 24 GLN HA 1 25 SER H . . 6.000 3.612 3.507 3.646 . 0 0 "[ . 1 . 2]" 4
27 1 25 SER HA 1 26 ILE H . . 6.000 2.309 2.242 2.600 . 0 0 "[ . 1 . 2]" 4
28 1 29 GLY HA2 1 30 MET H . . 6.000 3.628 3.456 3.645 . 0 0 "[ . 1 . 2]" 4
29 1 29 GLY HA3 1 30 MET H . . 6.000 2.797 2.681 3.238 . 0 0 "[ . 1 . 2]" 4
30 1 33 GLY QA 1 34 TRP H . . 6.000 2.788 2.757 2.826 . 0 0 "[ . 1 . 2]" 4
31 1 34 TRP HA 1 35 ALA H . . 6.000 3.641 3.634 3.645 . 0 0 "[ . 1 . 2]" 4
32 1 38 LEU HA 1 39 ALA H . . 6.000 3.623 3.588 3.628 . 0 0 "[ . 1 . 2]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 5
_Distance_constraint_stats_list.Viol_count 15
_Distance_constraint_stats_list.Viol_total 1.482
_Distance_constraint_stats_list.Viol_max 0.018
_Distance_constraint_stats_list.Viol_rms 0.0028
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0049
_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 4 TYR 0.017 0.008 3 0 "[ . 1 . 2]"
1 8 VAL 0.017 0.008 3 0 "[ . 1 . 2]"
1 9 TYR 0.057 0.018 8 0 "[ . 1 . 2]"
1 16 TRP 0.057 0.018 8 0 "[ . 1 . 2]"
1 26 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ALA 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 4 TYR QD 1 8 VAL HB . . 6.000 3.464 2.510 4.549 . 0 0 "[ . 1 . 2]" 5
2 1 26 ILE MG 1 27 ILE MG . . 6.000 4.964 2.796 5.994 . 0 0 "[ . 1 . 2]" 5
3 1 9 TYR QD 1 16 TRP HE1 . . 6.000 5.486 2.376 6.018 0.018 8 0 "[ . 1 . 2]" 5
4 1 31 ILE HA 1 35 ALA MB . . 6.000 4.842 4.613 4.983 . 0 0 "[ . 1 . 2]" 5
5 1 4 TYR HB3 1 8 VAL HA . . 6.000 5.912 5.517 6.008 0.008 3 0 "[ . 1 . 2]" 5
stop_
save_
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