NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
604812 |
5im8   |
30031 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5im8
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 440
_Distance_constraint_stats_list.Viol_count 406
_Distance_constraint_stats_list.Viol_total 324.319
_Distance_constraint_stats_list.Viol_max 0.176
_Distance_constraint_stats_list.Viol_rms 0.0116
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0018
_Distance_constraint_stats_list.Viol_average_violations_only 0.0399
_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 5 ASP 0.009 0.009 16 0 "[ . 1 . 2]"
1 6 HIS 0.112 0.028 20 0 "[ . 1 . 2]"
1 7 ALA 0.287 0.086 18 0 "[ . 1 . 2]"
1 8 ARG 0.268 0.086 18 0 "[ . 1 . 2]"
1 9 PHE 0.228 0.034 20 0 "[ . 1 . 2]"
1 10 LEU 0.320 0.036 11 0 "[ . 1 . 2]"
1 11 GLN 0.505 0.047 19 0 "[ . 1 . 2]"
1 12 THR 0.287 0.049 5 0 "[ . 1 . 2]"
1 13 ALA 1.404 0.152 8 0 "[ . 1 . 2]"
1 14 LYS 4.138 0.152 8 0 "[ . 1 . 2]"
1 15 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 THR 4.131 0.130 20 0 "[ . 1 . 2]"
1 18 GLU 0.121 0.061 20 0 "[ . 1 . 2]"
1 19 ARG 0.376 0.071 12 0 "[ . 1 . 2]"
1 20 VAL 0.921 0.093 8 0 "[ . 1 . 2]"
1 21 SER 0.954 0.096 19 0 "[ . 1 . 2]"
1 22 MET 1.295 0.096 19 0 "[ . 1 . 2]"
1 23 ALA 0.331 0.072 20 0 "[ . 1 . 2]"
1 24 THR 1.442 0.116 17 0 "[ . 1 . 2]"
1 25 ALA 0.624 0.110 18 0 "[ . 1 . 2]"
1 26 SER 0.184 0.055 1 0 "[ . 1 . 2]"
1 27 SER 0.115 0.049 19 0 "[ . 1 . 2]"
1 28 GLN 0.457 0.110 18 0 "[ . 1 . 2]"
1 29 VAL 0.389 0.063 11 0 "[ . 1 . 2]"
1 30 LEU 0.055 0.016 1 0 "[ . 1 . 2]"
1 31 ILE 0.937 0.152 11 0 "[ . 1 . 2]"
1 32 PRO 0.685 0.152 11 0 "[ . 1 . 2]"
1 33 GLU 0.114 0.040 2 0 "[ . 1 . 2]"
1 34 ILE 0.132 0.074 11 0 "[ . 1 . 2]"
1 35 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 LEU 0.022 0.022 15 0 "[ . 1 . 2]"
1 37 ASN 0.022 0.022 15 0 "[ . 1 . 2]"
1 38 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 THR 0.034 0.010 3 0 "[ . 1 . 2]"
1 40 PHE 0.109 0.031 16 0 "[ . 1 . 2]"
1 41 ASP 0.282 0.041 18 0 "[ . 1 . 2]"
1 42 THR 0.173 0.041 18 0 "[ . 1 . 2]"
1 43 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 LEU 1.371 0.134 18 0 "[ . 1 . 2]"
1 46 ASP 1.777 0.134 18 0 "[ . 1 . 2]"
1 47 PHE 2.471 0.129 20 0 "[ . 1 . 2]"
1 48 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 LYS 1.364 0.176 9 0 "[ . 1 . 2]"
1 52 LYS 1.364 0.176 9 0 "[ . 1 . 2]"
1 53 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 GLU 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 5 ASP H 1 5 ASP HB2 . . 4.300 2.803 2.128 3.798 . 0 0 "[ . 1 . 2]" 1
2 1 5 ASP H 1 5 ASP HB3 . . 4.300 3.524 2.738 4.019 . 0 0 "[ . 1 . 2]" 1
3 1 6 HIS H 1 6 HIS HB2 . . 2.800 2.384 2.303 2.499 . 0 0 "[ . 1 . 2]" 1
4 1 6 HIS H 1 6 HIS HB3 . . 2.800 2.720 2.611 2.792 . 0 0 "[ . 1 . 2]" 1
5 1 5 ASP HA 1 6 HIS H . . 4.300 3.538 3.312 3.570 . 0 0 "[ . 1 . 2]" 1
6 1 6 HIS HA 1 7 ALA H . . 5.000 3.487 3.451 3.566 . 0 0 "[ . 1 . 2]" 1
7 1 6 HIS HB2 1 7 ALA H . . 5.000 3.857 3.603 3.996 . 0 0 "[ . 1 . 2]" 1
8 1 6 HIS HB3 1 7 ALA H . . 3.300 2.851 2.289 3.033 . 0 0 "[ . 1 . 2]" 1
9 1 8 ARG H 1 8 ARG QB . . 3.800 2.427 2.228 2.709 . 0 0 "[ . 1 . 2]" 1
10 1 8 ARG H 1 8 ARG QD . . 6.000 4.171 3.723 4.666 . 0 0 "[ . 1 . 2]" 1
11 1 7 ALA HA 1 8 ARG H . . 5.000 3.546 3.499 3.573 . 0 0 "[ . 1 . 2]" 1
12 1 7 ALA MB 1 8 ARG H . . 4.300 2.479 2.104 2.822 . 0 0 "[ . 1 . 2]" 1
13 1 9 PHE H 1 9 PHE HB2 . . 4.300 2.135 2.066 2.257 . 0 0 "[ . 1 . 2]" 1
14 1 9 PHE H 1 9 PHE HB3 . . 4.300 3.425 3.245 3.541 . 0 0 "[ . 1 . 2]" 1
15 1 8 ARG HA 1 9 PHE H . . 5.000 3.519 3.446 3.566 . 0 0 "[ . 1 . 2]" 1
16 1 8 ARG QB 1 9 PHE H . . 4.300 2.957 2.269 3.627 . 0 0 "[ . 1 . 2]" 1
17 1 8 ARG QG 1 9 PHE H . . 3.800 2.893 2.122 3.586 . 0 0 "[ . 1 . 2]" 1
18 1 8 ARG QD 1 9 PHE H . . 6.000 4.650 3.794 5.089 . 0 0 "[ . 1 . 2]" 1
19 1 10 LEU H 1 10 LEU HB2 . . 4.300 2.099 2.045 2.189 . 0 0 "[ . 1 . 2]" 1
20 1 10 LEU H 1 10 LEU HB3 . . 4.300 3.083 2.967 3.300 . 0 0 "[ . 1 . 2]" 1
21 1 10 LEU H 1 10 LEU HG . . 5.000 4.074 3.623 4.300 . 0 0 "[ . 1 . 2]" 1
22 1 10 LEU H 1 10 LEU MD1 . . 5.500 3.670 3.347 3.960 . 0 0 "[ . 1 . 2]" 1
23 1 10 LEU H 1 10 LEU MD2 . . 5.500 4.425 4.348 4.469 . 0 0 "[ . 1 . 2]" 1
24 1 10 LEU HA 1 10 LEU HG . . 3.300 2.190 2.123 2.266 . 0 0 "[ . 1 . 2]" 1
25 1 10 LEU HA 1 10 LEU MD1 . . 4.300 3.392 2.874 3.641 . 0 0 "[ . 1 . 2]" 1
26 1 10 LEU HA 1 10 LEU MD2 . . 4.300 3.134 2.709 3.579 . 0 0 "[ . 1 . 2]" 1
27 1 9 PHE HA 1 10 LEU H . . 5.000 3.541 3.520 3.568 . 0 0 "[ . 1 . 2]" 1
28 1 9 PHE HB2 1 10 LEU H . . 4.300 2.885 2.498 3.278 . 0 0 "[ . 1 . 2]" 1
29 1 9 PHE HB3 1 10 LEU H . . 3.300 3.085 2.785 3.302 0.002 17 0 "[ . 1 . 2]" 1
30 1 11 GLN HA 1 11 GLN QG . . 3.800 2.285 2.007 2.979 . 0 0 "[ . 1 . 2]" 1
31 1 10 LEU HA 1 11 GLN H . . 5.000 3.551 3.517 3.568 . 0 0 "[ . 1 . 2]" 1
32 1 10 LEU HB2 1 11 GLN H . . 3.300 3.258 3.068 3.325 0.025 4 0 "[ . 1 . 2]" 1
33 1 10 LEU HB3 1 11 GLN H . . 3.300 2.614 2.369 2.939 . 0 0 "[ . 1 . 2]" 1
34 1 10 LEU HG 1 11 GLN H . . 5.000 4.854 4.720 4.970 . 0 0 "[ . 1 . 2]" 1
35 1 10 LEU MD1 1 11 GLN H . . 6.000 4.688 4.515 4.825 . 0 0 "[ . 1 . 2]" 1
36 1 10 LEU MD2 1 11 GLN H . . 6.000 4.076 3.612 4.466 . 0 0 "[ . 1 . 2]" 1
37 1 12 THR H 1 12 THR HB . . 3.300 2.417 2.318 2.496 . 0 0 "[ . 1 . 2]" 1
38 1 11 GLN HA 1 12 THR H . . 5.000 3.497 3.469 3.557 . 0 0 "[ . 1 . 2]" 1
39 1 11 GLN QB 1 12 THR H . . 3.800 2.756 2.366 2.926 . 0 0 "[ . 1 . 2]" 1
40 1 11 GLN QG 1 12 THR H . . 5.000 4.147 3.358 4.496 . 0 0 "[ . 1 . 2]" 1
41 1 12 THR HA 1 13 ALA H . . 4.300 3.569 3.561 3.571 . 0 0 "[ . 1 . 2]" 1
42 1 12 THR HB 1 13 ALA H . . 3.300 2.350 2.265 2.448 . 0 0 "[ . 1 . 2]" 1
43 1 12 THR MG 1 13 ALA H . . 5.000 2.982 2.736 3.210 . 0 0 "[ . 1 . 2]" 1
44 1 14 LYS H 1 14 LYS QB . . 3.300 2.166 2.054 2.268 . 0 0 "[ . 1 . 2]" 1
45 1 14 LYS H 1 14 LYS QD . . 6.000 4.203 3.102 4.680 . 0 0 "[ . 1 . 2]" 1
46 1 14 LYS HA 1 14 LYS QG . . 3.800 2.243 2.017 2.660 . 0 0 "[ . 1 . 2]" 1
47 1 14 LYS HA 1 14 LYS QD . . 5.000 3.301 2.031 3.881 . 0 0 "[ . 1 . 2]" 1
48 1 13 ALA HA 1 14 LYS H . . 4.300 3.540 3.516 3.568 . 0 0 "[ . 1 . 2]" 1
49 1 13 ALA MB 1 14 LYS H . . 3.800 2.654 2.452 2.777 . 0 0 "[ . 1 . 2]" 1
50 1 15 ASN H 1 15 ASN HB2 . . 3.300 2.552 2.067 2.749 . 0 0 "[ . 1 . 2]" 1
51 1 15 ASN H 1 15 ASN HB3 . . 3.300 2.533 2.331 3.242 . 0 0 "[ . 1 . 2]" 1
52 1 14 LYS HA 1 15 ASN H . . 4.300 3.549 3.508 3.553 . 0 0 "[ . 1 . 2]" 1
53 1 14 LYS QB 1 15 ASN H . . 3.300 2.537 2.430 2.770 . 0 0 "[ . 1 . 2]" 1
54 1 14 LYS QG 1 15 ASN H . . 5.000 4.126 3.307 4.408 . 0 0 "[ . 1 . 2]" 1
55 1 14 LYS QD 1 15 ASN H . . 6.000 4.784 3.446 5.101 . 0 0 "[ . 1 . 2]" 1
56 1 16 ILE H 1 16 ILE HB . . 3.300 2.458 2.409 2.497 . 0 0 "[ . 1 . 2]" 1
57 1 16 ILE H 1 16 ILE HG12 . . 5.000 3.829 3.760 3.911 . 0 0 "[ . 1 . 2]" 1
58 1 16 ILE HA 1 16 ILE HG12 . . 3.300 2.823 2.764 2.878 . 0 0 "[ . 1 . 2]" 1
59 1 16 ILE HA 1 16 ILE MG . . 3.300 2.381 2.341 2.440 . 0 0 "[ . 1 . 2]" 1
60 1 15 ASN HA 1 16 ILE H . . 4.300 3.456 3.417 3.509 . 0 0 "[ . 1 . 2]" 1
61 1 15 ASN HB2 1 16 ILE H . . 4.300 4.092 3.502 4.241 . 0 0 "[ . 1 . 2]" 1
62 1 15 ASN HB3 1 16 ILE H . . 4.300 3.038 2.760 3.251 . 0 0 "[ . 1 . 2]" 1
63 1 17 THR H 1 17 THR HB . . 3.300 2.984 2.867 3.080 . 0 0 "[ . 1 . 2]" 1
64 1 16 ILE HA 1 17 THR H . . 5.000 3.565 3.557 3.570 . 0 0 "[ . 1 . 2]" 1
65 1 16 ILE HB 1 17 THR H . . 3.300 2.361 2.248 2.478 . 0 0 "[ . 1 . 2]" 1
66 1 16 ILE MD 1 17 THR H . . 6.000 4.087 3.955 4.232 . 0 0 "[ . 1 . 2]" 1
67 1 16 ILE HG12 1 17 THR H . . 5.500 4.990 4.925 5.055 . 0 0 "[ . 1 . 2]" 1
68 1 16 ILE MG 1 17 THR H . . 5.500 3.115 3.016 3.273 . 0 0 "[ . 1 . 2]" 1
69 1 18 GLU H 1 18 GLU QB . . 3.800 2.269 2.214 2.310 . 0 0 "[ . 1 . 2]" 1
70 1 18 GLU HA 1 18 GLU QG . . 3.800 2.516 2.200 3.032 . 0 0 "[ . 1 . 2]" 1
71 1 17 THR HA 1 18 GLU H . . 5.000 3.427 3.383 3.463 . 0 0 "[ . 1 . 2]" 1
72 1 17 THR HB 1 18 GLU H . . 3.300 3.224 3.108 3.361 0.061 20 0 "[ . 1 . 2]" 1
73 1 17 THR MG 1 18 GLU H . . 5.500 4.251 4.170 4.303 . 0 0 "[ . 1 . 2]" 1
74 1 19 ARG H 1 19 ARG QB . . 3.800 2.235 2.179 2.258 . 0 0 "[ . 1 . 2]" 1
75 1 19 ARG H 1 19 ARG QG . . 4.300 3.941 3.858 3.980 . 0 0 "[ . 1 . 2]" 1
76 1 19 ARG H 1 19 ARG QD . . 6.000 4.424 4.335 4.525 . 0 0 "[ . 1 . 2]" 1
77 1 19 ARG HA 1 19 ARG QG . . 3.800 2.369 2.176 2.586 . 0 0 "[ . 1 . 2]" 1
78 1 18 GLU HA 1 19 ARG H . . 5.000 3.517 3.482 3.527 . 0 0 "[ . 1 . 2]" 1
79 1 18 GLU QB 1 19 ARG H . . 3.800 2.681 2.612 2.843 . 0 0 "[ . 1 . 2]" 1
80 1 18 GLU QG 1 19 ARG H . . 5.500 3.938 3.488 4.310 . 0 0 "[ . 1 . 2]" 1
81 1 20 VAL H 1 20 VAL HB . . 3.300 2.618 2.544 2.660 . 0 0 "[ . 1 . 2]" 1
82 1 19 ARG HA 1 20 VAL H . . 5.000 3.529 3.500 3.555 . 0 0 "[ . 1 . 2]" 1
83 1 19 ARG QB 1 20 VAL H . . 3.800 2.587 2.397 2.782 . 0 0 "[ . 1 . 2]" 1
84 1 19 ARG QD 1 20 VAL H . . 6.000 4.095 3.679 4.784 . 0 0 "[ . 1 . 2]" 1
85 1 21 SER H 1 21 SER QB . . 3.300 2.162 2.050 2.368 . 0 0 "[ . 1 . 2]" 1
86 1 20 VAL HA 1 21 SER H . . 4.300 3.538 3.516 3.551 . 0 0 "[ . 1 . 2]" 1
87 1 20 VAL HB 1 21 SER H . . 4.300 3.919 3.868 3.975 . 0 0 "[ . 1 . 2]" 1
88 1 20 VAL MG1 1 21 SER H . . 3.800 1.996 1.875 2.121 . 0 0 "[ . 1 . 2]" 1
89 1 20 VAL MG2 1 21 SER H . . 5.000 3.459 3.307 3.664 . 0 0 "[ . 1 . 2]" 1
90 1 22 MET H 1 22 MET QB . . 3.800 2.169 2.052 2.283 . 0 0 "[ . 1 . 2]" 1
91 1 22 MET H 1 22 MET HG2 . . 5.500 4.228 3.383 4.648 . 0 0 "[ . 1 . 2]" 1
92 1 22 MET H 1 22 MET HG3 . . 5.500 3.703 2.689 4.403 . 0 0 "[ . 1 . 2]" 1
93 1 22 MET H 1 22 MET ME . . 6.000 4.165 2.935 4.849 . 0 0 "[ . 1 . 2]" 1
94 1 22 MET HA 1 22 MET HG2 . . 3.300 2.728 2.076 3.283 . 0 0 "[ . 1 . 2]" 1
95 1 22 MET HA 1 22 MET HG3 . . 3.300 2.592 2.056 3.276 . 0 0 "[ . 1 . 2]" 1
96 1 22 MET HA 1 22 MET ME . . 6.000 4.252 2.750 4.563 . 0 0 "[ . 1 . 2]" 1
97 1 21 SER HA 1 22 MET H . . 5.000 3.556 3.480 3.571 . 0 0 "[ . 1 . 2]" 1
98 1 21 SER QB 1 22 MET H . . 3.800 2.470 2.232 2.842 . 0 0 "[ . 1 . 2]" 1
99 1 22 MET HA 1 23 ALA H . . 5.000 3.514 3.447 3.539 . 0 0 "[ . 1 . 2]" 1
100 1 22 MET QB 1 23 ALA H . . 3.800 2.715 2.527 2.954 . 0 0 "[ . 1 . 2]" 1
101 1 22 MET HG2 1 23 ALA H . . 5.000 4.653 3.976 5.000 0.000 6 0 "[ . 1 . 2]" 1
102 1 22 MET HG3 1 23 ALA H . . 5.000 4.891 4.684 4.997 . 0 0 "[ . 1 . 2]" 1
103 1 22 MET ME 1 23 ALA H . . 6.000 4.499 3.792 4.838 . 0 0 "[ . 1 . 2]" 1
104 1 24 THR H 1 24 THR HB . . 3.300 3.066 2.765 3.416 0.116 17 0 "[ . 1 . 2]" 1
105 1 24 THR H 1 24 THR MG . . 4.800 3.557 3.149 3.781 . 0 0 "[ . 1 . 2]" 1
106 1 23 ALA HA 1 24 THR H . . 5.000 3.553 3.478 3.572 . 0 0 "[ . 1 . 2]" 1
107 1 23 ALA MB 1 24 THR H . . 3.800 2.441 2.124 2.915 . 0 0 "[ . 1 . 2]" 1
108 1 24 THR HA 1 25 ALA H . . 5.000 3.511 3.407 3.563 . 0 0 "[ . 1 . 2]" 1
109 1 24 THR HB 1 25 ALA H . . 3.300 2.878 2.503 3.289 . 0 0 "[ . 1 . 2]" 1
110 1 24 THR MG 1 25 ALA H . . 5.500 4.062 3.720 4.282 . 0 0 "[ . 1 . 2]" 1
111 1 26 SER H 1 26 SER QB . . 3.800 2.297 2.145 2.527 . 0 0 "[ . 1 . 2]" 1
112 1 25 ALA HA 1 26 SER H . . 5.000 3.481 3.236 3.572 . 0 0 "[ . 1 . 2]" 1
113 1 25 ALA MB 1 26 SER H . . 4.300 2.705 2.158 3.346 . 0 0 "[ . 1 . 2]" 1
114 1 27 SER H 1 27 SER QB . . 3.800 2.279 2.105 2.445 . 0 0 "[ . 1 . 2]" 1
115 1 26 SER HA 1 27 SER H . . 5.000 3.383 3.189 3.551 . 0 0 "[ . 1 . 2]" 1
116 1 26 SER QB 1 27 SER H . . 3.800 3.083 2.560 3.515 . 0 0 "[ . 1 . 2]" 1
117 1 28 GLN H 1 28 GLN HB2 . . 4.300 2.652 2.330 3.735 . 0 0 "[ . 1 . 2]" 1
118 1 28 GLN H 1 28 GLN HB3 . . 4.300 3.674 3.431 4.021 . 0 0 "[ . 1 . 2]" 1
119 1 28 GLN H 1 28 GLN QG . . 4.800 3.443 2.748 4.122 . 0 0 "[ . 1 . 2]" 1
120 1 27 SER HA 1 28 GLN H . . 5.000 3.494 3.295 3.567 . 0 0 "[ . 1 . 2]" 1
121 1 27 SER QB 1 28 GLN H . . 3.800 2.776 2.238 3.334 . 0 0 "[ . 1 . 2]" 1
122 1 29 VAL H 1 29 VAL HB . . 4.300 3.515 2.747 3.827 . 0 0 "[ . 1 . 2]" 1
123 1 29 VAL H 1 29 VAL MG1 . . 4.800 3.090 2.264 3.958 . 0 0 "[ . 1 . 2]" 1
124 1 29 VAL H 1 29 VAL MG2 . . 4.800 3.511 2.469 4.032 . 0 0 "[ . 1 . 2]" 1
125 1 28 GLN HA 1 29 VAL H . . 3.800 3.314 2.532 3.559 . 0 0 "[ . 1 . 2]" 1
126 1 28 GLN HB2 1 29 VAL H . . 5.000 2.901 2.030 4.649 . 0 0 "[ . 1 . 2]" 1
127 1 28 GLN HB3 1 29 VAL H . . 5.000 3.084 2.174 4.481 . 0 0 "[ . 1 . 2]" 1
128 1 28 GLN QG 1 29 VAL H . . 5.000 4.093 3.911 4.478 . 0 0 "[ . 1 . 2]" 1
129 1 30 LEU H 1 30 LEU HB2 . . 4.300 3.032 2.351 3.848 . 0 0 "[ . 1 . 2]" 1
130 1 30 LEU H 1 30 LEU HB3 . . 4.300 3.757 3.087 4.049 . 0 0 "[ . 1 . 2]" 1
131 1 30 LEU H 1 30 LEU HG . . 5.000 4.293 3.129 4.796 . 0 0 "[ . 1 . 2]" 1
132 1 30 LEU H 1 30 LEU MD1 . . 5.000 3.584 2.057 4.153 . 0 0 "[ . 1 . 2]" 1
133 1 29 VAL HA 1 30 LEU H . . 3.800 3.327 2.698 3.525 . 0 0 "[ . 1 . 2]" 1
134 1 29 VAL HB 1 30 LEU H . . 5.000 4.011 3.293 4.483 . 0 0 "[ . 1 . 2]" 1
135 1 29 VAL MG1 1 30 LEU H . . 5.500 2.924 1.926 4.258 . 0 0 "[ . 1 . 2]" 1
136 1 29 VAL MG2 1 30 LEU H . . 5.500 3.714 2.139 4.325 . 0 0 "[ . 1 . 2]" 1
137 1 31 ILE H 1 31 ILE HB . . 4.300 3.877 3.696 3.931 . 0 0 "[ . 1 . 2]" 1
138 1 31 ILE H 1 31 ILE QG . . 4.800 2.133 1.898 2.215 . 0 0 "[ . 1 . 2]" 1
139 1 31 ILE HA 1 31 ILE QG . . 3.800 3.319 3.286 3.390 . 0 0 "[ . 1 . 2]" 1
140 1 30 LEU HA 1 31 ILE H . . 3.800 2.473 2.259 3.038 . 0 0 "[ . 1 . 2]" 1
141 1 30 LEU HB2 1 31 ILE H . . 5.000 4.579 4.175 4.653 . 0 0 "[ . 1 . 2]" 1
142 1 30 LEU HB3 1 31 ILE H . . 5.000 4.339 4.216 4.481 . 0 0 "[ . 1 . 2]" 1
143 1 30 LEU HG 1 31 ILE H . . 5.000 4.286 3.818 5.013 0.013 4 0 "[ . 1 . 2]" 1
144 1 30 LEU MD1 1 31 ILE H . . 6.000 4.721 4.024 5.102 . 0 0 "[ . 1 . 2]" 1
145 1 31 ILE H 1 32 PRO HA . . 5.000 4.949 4.358 5.140 0.140 1 0 "[ . 1 . 2]" 1
146 1 31 ILE HB 1 32 PRO HA . . 5.000 4.872 4.770 5.152 0.152 11 0 "[ . 1 . 2]" 1
147 1 31 ILE HA 1 32 PRO HD2 . . 3.300 2.361 2.005 2.426 . 0 0 "[ . 1 . 2]" 1
148 1 31 ILE HA 1 32 PRO HD3 . . 3.300 2.352 2.291 2.851 . 0 0 "[ . 1 . 2]" 1
149 1 31 ILE MG 1 32 PRO HD2 . . 4.800 3.030 2.734 3.927 . 0 0 "[ . 1 . 2]" 1
150 1 31 ILE MG 1 32 PRO HD3 . . 6.000 3.755 3.479 4.488 . 0 0 "[ . 1 . 2]" 1
151 1 33 GLU H 1 33 GLU HG2 . . 4.300 4.097 2.912 4.340 0.040 2 0 "[ . 1 . 2]" 1
152 1 33 GLU H 1 33 GLU HG3 . . 5.000 4.517 3.801 5.001 0.001 4 0 "[ . 1 . 2]" 1
153 1 32 PRO HA 1 33 GLU H . . 3.300 2.269 2.152 2.472 . 0 0 "[ . 1 . 2]" 1
154 1 31 ILE MD 1 33 GLU HB2 . . 4.300 3.276 2.776 3.704 . 0 0 "[ . 1 . 2]" 1
155 1 34 ILE H 1 34 ILE HB . . 3.800 3.340 2.852 3.874 0.074 11 0 "[ . 1 . 2]" 1
156 1 34 ILE H 1 34 ILE HG12 . . 5.000 4.104 2.404 4.881 . 0 0 "[ . 1 . 2]" 1
157 1 34 ILE H 1 34 ILE HG13 . . 5.000 3.919 1.972 4.837 . 0 0 "[ . 1 . 2]" 1
158 1 33 GLU HA 1 34 ILE H . . 4.300 3.553 3.507 3.567 . 0 0 "[ . 1 . 2]" 1
159 1 33 GLU HB2 1 34 ILE H . . 5.000 2.989 2.408 4.005 . 0 0 "[ . 1 . 2]" 1
160 1 33 GLU HB3 1 34 ILE H . . 5.000 2.366 1.966 3.805 . 0 0 "[ . 1 . 2]" 1
161 1 33 GLU HG2 1 34 ILE H . . 5.000 4.178 2.123 4.965 . 0 0 "[ . 1 . 2]" 1
162 1 33 GLU HG3 1 34 ILE H . . 5.000 4.459 2.948 5.006 0.006 9 0 "[ . 1 . 2]" 1
163 1 35 ASN H 1 35 ASN HB2 . . 4.300 2.849 2.259 3.428 . 0 0 "[ . 1 . 2]" 1
164 1 35 ASN H 1 35 ASN HB3 . . 4.300 3.227 2.779 3.860 . 0 0 "[ . 1 . 2]" 1
165 1 34 ILE HA 1 35 ASN H . . 4.300 3.541 3.521 3.572 . 0 0 "[ . 1 . 2]" 1
166 1 34 ILE HB 1 35 ASN H . . 4.300 3.180 1.936 3.976 . 0 0 "[ . 1 . 2]" 1
167 1 34 ILE HG12 1 35 ASN H . . 5.000 4.032 2.804 4.998 . 0 0 "[ . 1 . 2]" 1
168 1 34 ILE HG13 1 35 ASN H . . 5.000 4.015 1.947 4.730 . 0 0 "[ . 1 . 2]" 1
169 1 34 ILE MG 1 35 ASN H . . 5.000 2.726 1.911 4.050 . 0 0 "[ . 1 . 2]" 1
170 1 34 ILE MD 1 35 ASN H . . 6.500 4.278 2.561 4.886 . 0 0 "[ . 1 . 2]" 1
171 1 36 LEU H 1 36 LEU HG . . 5.000 4.497 4.234 4.608 . 0 0 "[ . 1 . 2]" 1
172 1 36 LEU H 1 36 LEU MD2 . . 5.000 3.940 3.592 4.168 . 0 0 "[ . 1 . 2]" 1
173 1 36 LEU HA 1 36 LEU HG . . 4.300 2.756 2.437 3.688 . 0 0 "[ . 1 . 2]" 1
174 1 35 ASN HA 1 36 LEU H . . 3.800 2.948 2.454 3.536 . 0 0 "[ . 1 . 2]" 1
175 1 35 ASN HB2 1 36 LEU H . . 5.000 4.250 2.946 4.657 . 0 0 "[ . 1 . 2]" 1
176 1 35 ASN HB3 1 36 LEU H . . 5.000 4.066 3.090 4.531 . 0 0 "[ . 1 . 2]" 1
177 1 37 ASN H 1 37 ASN QB . . 3.300 2.206 2.065 2.571 . 0 0 "[ . 1 . 2]" 1
178 1 36 LEU HA 1 37 ASN H . . 4.300 3.498 3.397 3.562 . 0 0 "[ . 1 . 2]" 1
179 1 36 LEU QB 1 37 ASN H . . 4.300 2.735 2.347 3.152 . 0 0 "[ . 1 . 2]" 1
180 1 36 LEU HG 1 37 ASN H . . 4.800 4.388 3.240 4.822 0.022 15 0 "[ . 1 . 2]" 1
181 1 36 LEU MD1 1 37 ASN H . . 6.000 4.640 2.739 5.113 . 0 0 "[ . 1 . 2]" 1
182 1 36 LEU MD2 1 37 ASN H . . 5.000 3.356 2.843 4.115 . 0 0 "[ . 1 . 2]" 1
183 1 38 ASP H 1 38 ASP QB . . 3.300 2.168 2.045 2.542 . 0 0 "[ . 1 . 2]" 1
184 1 37 ASN HA 1 38 ASP H . . 5.000 3.533 3.426 3.571 . 0 0 "[ . 1 . 2]" 1
185 1 37 ASN QB 1 38 ASP H . . 3.800 2.558 2.285 3.056 . 0 0 "[ . 1 . 2]" 1
186 1 39 THR H 1 39 THR HB . . 3.300 3.200 2.972 3.310 0.010 3 0 "[ . 1 . 2]" 1
187 1 38 ASP HA 1 39 THR H . . 5.000 3.526 3.474 3.568 . 0 0 "[ . 1 . 2]" 1
188 1 38 ASP QB 1 39 THR H . . 3.800 2.634 2.320 2.920 . 0 0 "[ . 1 . 2]" 1
189 1 40 PHE H 1 40 PHE HB2 . . 3.300 2.371 2.272 2.439 . 0 0 "[ . 1 . 2]" 1
190 1 40 PHE H 1 40 PHE HB3 . . 3.300 2.701 2.624 2.827 . 0 0 "[ . 1 . 2]" 1
191 1 40 PHE H 1 40 PHE QD . . 5.300 4.096 4.004 4.139 . 0 0 "[ . 1 . 2]" 1
192 1 39 THR HA 1 40 PHE H . . 5.000 3.565 3.557 3.572 . 0 0 "[ . 1 . 2]" 1
193 1 39 THR HB 1 40 PHE H . . 3.300 2.545 2.163 2.668 . 0 0 "[ . 1 . 2]" 1
194 1 39 THR MG 1 40 PHE H . . 5.000 3.963 3.666 4.040 . 0 0 "[ . 1 . 2]" 1
195 1 41 ASP H 1 41 ASP HB2 . . 3.800 2.152 2.073 2.215 . 0 0 "[ . 1 . 2]" 1
196 1 41 ASP H 1 41 ASP HB3 . . 3.800 3.178 2.909 3.472 . 0 0 "[ . 1 . 2]" 1
197 1 40 PHE HA 1 41 ASP H . . 5.000 3.534 3.508 3.547 . 0 0 "[ . 1 . 2]" 1
198 1 40 PHE HB2 1 41 ASP H . . 3.800 3.767 3.634 3.831 0.031 16 0 "[ . 1 . 2]" 1
199 1 40 PHE HB3 1 41 ASP H . . 4.300 2.589 2.500 2.757 . 0 0 "[ . 1 . 2]" 1
200 1 42 THR H 1 42 THR HB . . 3.300 2.203 2.186 2.276 . 0 0 "[ . 1 . 2]" 1
201 1 42 THR H 1 42 THR MG . . 3.800 2.809 2.599 2.851 . 0 0 "[ . 1 . 2]" 1
202 1 41 ASP HA 1 42 THR H . . 3.800 3.570 3.569 3.570 . 0 0 "[ . 1 . 2]" 1
203 1 41 ASP HB2 1 42 THR H . . 3.300 2.996 2.582 3.341 0.041 18 0 "[ . 1 . 2]" 1
204 1 41 ASP HB3 1 42 THR H . . 4.300 2.380 2.090 2.757 . 0 0 "[ . 1 . 2]" 1
205 1 43 PHE H 1 43 PHE HB2 . . 3.800 2.486 2.432 2.600 . 0 0 "[ . 1 . 2]" 1
206 1 43 PHE H 1 43 PHE HB3 . . 3.800 2.624 2.498 2.684 . 0 0 "[ . 1 . 2]" 1
207 1 43 PHE HA 1 43 PHE QD . . 4.300 1.952 1.919 1.985 . 0 0 "[ . 1 . 2]" 1
208 1 42 THR HA 1 43 PHE H . . 5.000 3.458 3.442 3.478 . 0 0 "[ . 1 . 2]" 1
209 1 42 THR HB 1 43 PHE H . . 4.300 3.786 3.721 3.847 . 0 0 "[ . 1 . 2]" 1
210 1 42 THR MG 1 43 PHE H . . 4.300 2.265 2.204 2.312 . 0 0 "[ . 1 . 2]" 1
211 1 44 ALA H 1 44 ALA MB . . 3.300 2.133 2.036 2.242 . 0 0 "[ . 1 . 2]" 1
212 1 43 PHE HA 1 44 ALA H . . 4.300 3.565 3.557 3.570 . 0 0 "[ . 1 . 2]" 1
213 1 43 PHE HB2 1 44 ALA H . . 4.300 3.602 3.495 3.705 . 0 0 "[ . 1 . 2]" 1
214 1 43 PHE HB3 1 44 ALA H . . 4.300 2.238 2.081 2.388 . 0 0 "[ . 1 . 2]" 1
215 1 45 LEU H 1 45 LEU QB . . 3.800 2.124 2.100 2.163 . 0 0 "[ . 1 . 2]" 1
216 1 45 LEU H 1 45 LEU HG . . 5.000 4.434 4.220 4.568 . 0 0 "[ . 1 . 2]" 1
217 1 45 LEU HA 1 45 LEU HG . . 3.800 3.644 3.550 3.709 . 0 0 "[ . 1 . 2]" 1
218 1 45 LEU HA 1 45 LEU MD1 . . 3.800 2.306 2.234 2.409 . 0 0 "[ . 1 . 2]" 1
219 1 44 ALA HA 1 45 LEU H . . 5.000 3.555 3.554 3.557 . 0 0 "[ . 1 . 2]" 1
220 1 44 ALA MB 1 45 LEU H . . 3.300 2.503 2.397 2.596 . 0 0 "[ . 1 . 2]" 1
221 1 46 ASP H 1 46 ASP HB2 . . 3.800 2.102 2.093 2.125 . 0 0 "[ . 1 . 2]" 1
222 1 46 ASP H 1 46 ASP HB3 . . 3.800 3.137 3.084 3.170 . 0 0 "[ . 1 . 2]" 1
223 1 45 LEU HA 1 46 ASP H . . 4.300 3.570 3.569 3.570 . 0 0 "[ . 1 . 2]" 1
224 1 45 LEU QB 1 46 ASP H . . 3.800 2.236 2.072 2.486 . 0 0 "[ . 1 . 2]" 1
225 1 45 LEU HG 1 46 ASP H . . 4.300 3.649 2.497 4.434 0.134 18 0 "[ . 1 . 2]" 1
226 1 45 LEU MD1 1 46 ASP H . . 4.300 3.476 3.348 3.642 . 0 0 "[ . 1 . 2]" 1
227 1 45 LEU MD2 1 46 ASP H . . 6.000 4.242 3.714 4.593 . 0 0 "[ . 1 . 2]" 1
228 1 47 PHE H 1 47 PHE HB2 . . 3.300 2.101 2.085 2.117 . 0 0 "[ . 1 . 2]" 1
229 1 47 PHE H 1 47 PHE HB3 . . 3.300 3.403 3.371 3.429 0.129 20 0 "[ . 1 . 2]" 1
230 1 46 ASP HA 1 47 PHE H . . 4.300 3.555 3.549 3.564 . 0 0 "[ . 1 . 2]" 1
231 1 46 ASP HB2 1 47 PHE H . . 3.300 3.320 3.312 3.330 0.030 4 0 "[ . 1 . 2]" 1
232 1 46 ASP HB3 1 47 PHE H . . 3.800 2.549 2.389 2.643 . 0 0 "[ . 1 . 2]" 1
233 1 48 SER H 1 48 SER HB2 . . 3.300 2.308 2.075 2.892 . 0 0 "[ . 1 . 2]" 1
234 1 48 SER H 1 48 SER HB3 . . 3.300 2.834 2.234 3.251 . 0 0 "[ . 1 . 2]" 1
235 1 47 PHE HA 1 48 SER H . . 5.000 3.560 3.510 3.569 . 0 0 "[ . 1 . 2]" 1
236 1 47 PHE HB2 1 48 SER H . . 4.300 2.828 2.694 3.093 . 0 0 "[ . 1 . 2]" 1
237 1 47 PHE HB3 1 48 SER H . . 3.300 2.806 2.591 3.244 . 0 0 "[ . 1 . 2]" 1
238 1 48 SER HA 1 51 LYS QD . . 4.800 3.595 1.973 4.130 . 0 0 "[ . 1 . 2]" 1
239 1 49 ARG H 1 49 ARG QB . . 3.800 2.151 2.053 2.252 . 0 0 "[ . 1 . 2]" 1
240 1 49 ARG H 1 49 ARG QG . . 4.300 3.796 3.400 4.059 . 0 0 "[ . 1 . 2]" 1
241 1 49 ARG H 1 49 ARG QD . . 5.500 4.451 3.766 4.799 . 0 0 "[ . 1 . 2]" 1
242 1 49 ARG HA 1 49 ARG QG . . 3.800 2.378 2.012 3.069 . 0 0 "[ . 1 . 2]" 1
243 1 48 SER HA 1 49 ARG H . . 5.000 3.538 3.453 3.551 . 0 0 "[ . 1 . 2]" 1
244 1 48 SER HB2 1 49 ARG H . . 4.300 3.655 3.186 4.056 . 0 0 "[ . 1 . 2]" 1
245 1 48 SER HB3 1 49 ARG H . . 3.300 2.606 2.486 3.113 . 0 0 "[ . 1 . 2]" 1
246 1 50 GLU H 1 50 GLU HB2 . . 3.300 2.212 2.081 2.586 . 0 0 "[ . 1 . 2]" 1
247 1 50 GLU H 1 50 GLU HB3 . . 3.300 3.030 2.554 3.299 . 0 0 "[ . 1 . 2]" 1
248 1 50 GLU HA 1 50 GLU QG . . 3.800 2.224 2.001 2.571 . 0 0 "[ . 1 . 2]" 1
249 1 49 ARG HA 1 50 GLU H . . 5.000 3.545 3.538 3.565 . 0 0 "[ . 1 . 2]" 1
250 1 49 ARG QB 1 50 GLU H . . 3.800 2.525 2.284 2.661 . 0 0 "[ . 1 . 2]" 1
251 1 49 ARG QG 1 50 GLU H . . 5.000 4.094 3.347 4.480 . 0 0 "[ . 1 . 2]" 1
252 1 49 ARG QD 1 50 GLU H . . 5.000 4.150 3.640 4.647 . 0 0 "[ . 1 . 2]" 1
253 1 51 LYS H 1 51 LYS QB . . 3.800 2.131 2.071 2.206 . 0 0 "[ . 1 . 2]" 1
254 1 51 LYS H 1 51 LYS QG . . 4.300 3.249 2.858 3.985 . 0 0 "[ . 1 . 2]" 1
255 1 51 LYS H 1 51 LYS QD . . 6.000 4.159 3.503 4.433 . 0 0 "[ . 1 . 2]" 1
256 1 51 LYS H 1 51 LYS QE . . 6.000 4.881 4.126 5.198 . 0 0 "[ . 1 . 2]" 1
257 1 51 LYS HA 1 51 LYS QG . . 3.800 3.209 2.757 3.413 . 0 0 "[ . 1 . 2]" 1
258 1 51 LYS HA 1 51 LYS QD . . 5.000 3.565 3.239 4.281 . 0 0 "[ . 1 . 2]" 1
259 1 51 LYS HE3 1 52 LYS HA . . 5.000 2.364 1.938 4.644 . 0 0 "[ . 1 . 2]" 1
260 1 51 LYS HE3 1 52 LYS HB2 . . 4.300 3.115 2.542 4.476 0.176 9 0 "[ . 1 . 2]" 1
261 1 51 LYS HE3 1 52 LYS HG3 . . 4.800 4.452 2.240 4.900 0.100 5 0 "[ . 1 . 2]" 1
262 1 51 LYS HE3 1 52 LYS HD3 . . 3.300 3.191 2.950 3.475 0.175 11 0 "[ . 1 . 2]" 1
263 1 52 LYS H 1 52 LYS QB . . 3.800 2.327 2.227 2.728 . 0 0 "[ . 1 . 2]" 1
264 1 52 LYS H 1 52 LYS QG . . 4.300 3.521 1.937 3.999 . 0 0 "[ . 1 . 2]" 1
265 1 52 LYS H 1 52 LYS QD . . 6.000 4.168 2.807 4.449 . 0 0 "[ . 1 . 2]" 1
266 1 52 LYS HA 1 52 LYS QD . . 5.000 2.599 2.040 4.129 . 0 0 "[ . 1 . 2]" 1
267 1 51 LYS HA 1 52 LYS H . . 5.000 3.499 3.467 3.561 . 0 0 "[ . 1 . 2]" 1
268 1 51 LYS QB 1 52 LYS H . . 3.800 3.236 2.575 3.476 . 0 0 "[ . 1 . 2]" 1
269 1 51 LYS QG 1 52 LYS H . . 4.300 2.537 2.158 3.550 . 0 0 "[ . 1 . 2]" 1
270 1 51 LYS QD 1 52 LYS H . . 6.000 3.429 2.051 4.369 . 0 0 "[ . 1 . 2]" 1
271 1 51 LYS QE 1 52 LYS H . . 6.000 3.335 2.250 3.751 . 0 0 "[ . 1 . 2]" 1
272 1 53 LEU H 1 53 LEU HB2 . . 3.300 2.249 2.043 2.626 . 0 0 "[ . 1 . 2]" 1
273 1 53 LEU H 1 53 LEU HB3 . . 3.300 2.895 2.426 3.299 . 0 0 "[ . 1 . 2]" 1
274 1 53 LEU H 1 53 LEU HG . . 5.000 4.303 3.605 4.561 . 0 0 "[ . 1 . 2]" 1
275 1 53 LEU HA 1 53 LEU HG . . 3.800 2.599 2.150 3.634 . 0 0 "[ . 1 . 2]" 1
276 1 52 LYS HA 1 53 LEU H . . 5.000 3.561 3.490 3.570 . 0 0 "[ . 1 . 2]" 1
277 1 52 LYS QB 1 53 LEU H . . 3.800 2.400 2.155 3.506 . 0 0 "[ . 1 . 2]" 1
278 1 52 LYS QG 1 53 LEU H . . 4.300 3.223 2.150 4.116 . 0 0 "[ . 1 . 2]" 1
279 1 52 LYS QD 1 53 LEU H . . 5.000 4.443 4.098 4.636 . 0 0 "[ . 1 . 2]" 1
280 1 52 LYS QE 1 53 LEU H . . 6.000 5.281 4.384 5.437 . 0 0 "[ . 1 . 2]" 1
281 1 54 LEU H 1 54 LEU HB2 . . 3.300 2.639 2.300 2.909 . 0 0 "[ . 1 . 2]" 1
282 1 54 LEU H 1 54 LEU HB3 . . 3.300 2.443 2.221 2.766 . 0 0 "[ . 1 . 2]" 1
283 1 54 LEU H 1 54 LEU HG . . 5.000 4.567 4.316 4.682 . 0 0 "[ . 1 . 2]" 1
284 1 54 LEU HA 1 54 LEU HG . . 3.800 3.306 2.438 3.730 . 0 0 "[ . 1 . 2]" 1
285 1 55 GLU H 1 55 GLU HB2 . . 3.300 2.359 2.163 2.729 . 0 0 "[ . 1 . 2]" 1
286 1 55 GLU H 1 55 GLU HB3 . . 3.300 2.760 2.355 2.971 . 0 0 "[ . 1 . 2]" 1
287 1 55 GLU H 1 55 GLU QG . . 5.000 3.910 3.750 4.096 . 0 0 "[ . 1 . 2]" 1
288 1 55 GLU HA 1 55 GLU QG . . 3.800 2.322 2.091 2.533 . 0 0 "[ . 1 . 2]" 1
289 1 5 ASP H 1 6 HIS H . . 4.300 2.602 1.896 3.798 . 0 0 "[ . 1 . 2]" 1
290 1 6 HIS H 1 7 ALA H . . 2.800 2.563 2.338 2.700 . 0 0 "[ . 1 . 2]" 1
291 1 7 ALA H 1 8 ARG H . . 2.800 2.732 2.486 2.886 0.086 18 0 "[ . 1 . 2]" 1
292 1 8 ARG H 1 9 PHE H . . 2.800 2.620 2.350 2.830 0.030 20 0 "[ . 1 . 2]" 1
293 1 9 PHE H 1 10 LEU H . . 2.800 2.676 2.472 2.834 0.034 20 0 "[ . 1 . 2]" 1
294 1 10 LEU H 1 11 GLN H . . 2.800 2.658 2.497 2.796 . 0 0 "[ . 1 . 2]" 1
295 1 11 GLN H 1 12 THR H . . 2.800 2.738 2.660 2.832 0.032 13 0 "[ . 1 . 2]" 1
296 1 12 THR H 1 13 ALA H . . 2.800 2.704 2.572 2.849 0.049 5 0 "[ . 1 . 2]" 1
297 1 13 ALA H 1 14 LYS H . . 2.800 2.843 2.774 2.952 0.152 8 0 "[ . 1 . 2]" 1
298 1 14 LYS H 1 15 ASN H . . 2.800 2.596 2.431 2.730 . 0 0 "[ . 1 . 2]" 1
299 1 15 ASN H 1 16 ILE H . . 2.800 2.687 2.525 2.743 . 0 0 "[ . 1 . 2]" 1
300 1 16 ILE H 1 17 THR H . . 2.800 2.661 2.505 2.771 . 0 0 "[ . 1 . 2]" 1
301 1 17 THR H 1 18 GLU H . . 2.800 2.468 2.380 2.529 . 0 0 "[ . 1 . 2]" 1
302 1 18 GLU H 1 19 ARG H . . 2.800 2.399 2.336 2.458 . 0 0 "[ . 1 . 2]" 1
303 1 19 ARG H 1 20 VAL H . . 2.800 2.553 2.401 2.642 . 0 0 "[ . 1 . 2]" 1
304 1 21 SER H 1 22 MET H . . 2.800 2.783 2.545 2.896 0.096 19 0 "[ . 1 . 2]" 1
305 1 22 MET H 1 23 ALA H . . 2.800 2.700 2.270 2.793 . 0 0 "[ . 1 . 2]" 1
306 1 23 ALA H 1 24 THR H . . 2.800 2.734 2.332 2.872 0.072 20 0 "[ . 1 . 2]" 1
307 1 24 THR H 1 25 ALA H . . 2.800 2.666 2.363 2.832 0.032 18 0 "[ . 1 . 2]" 1
308 1 25 ALA H 1 26 SER H . . 2.800 2.601 2.311 2.855 0.055 1 0 "[ . 1 . 2]" 1
309 1 26 SER H 1 27 SER H . . 2.800 2.400 1.876 2.741 . 0 0 "[ . 1 . 2]" 1
310 1 27 SER H 1 28 GLN H . . 2.800 2.382 2.072 2.802 0.002 3 0 "[ . 1 . 2]" 1
311 1 28 GLN H 1 29 VAL H . . 2.800 2.620 1.876 2.820 0.020 17 0 "[ . 1 . 2]" 1
312 1 29 VAL H 1 30 LEU H . . 2.800 2.079 1.800 2.803 0.003 1 0 "[ . 1 . 2]" 1
313 1 30 LEU H 1 31 ILE H . . 3.800 3.034 2.180 3.625 . 0 0 "[ . 1 . 2]" 1
314 1 5 ASP H 1 7 ALA H . . 5.000 3.134 2.411 4.153 . 0 0 "[ . 1 . 2]" 1
315 1 6 HIS H 1 8 ARG H . . 5.000 4.403 3.943 4.858 . 0 0 "[ . 1 . 2]" 1
316 1 7 ALA H 1 9 PHE H . . 5.000 4.055 3.768 4.502 . 0 0 "[ . 1 . 2]" 1
317 1 8 ARG H 1 10 LEU H . . 5.000 4.227 3.888 4.710 . 0 0 "[ . 1 . 2]" 1
318 1 9 PHE H 1 11 GLN H . . 5.000 4.186 3.928 4.498 . 0 0 "[ . 1 . 2]" 1
319 1 10 LEU H 1 12 THR H . . 5.000 4.021 3.765 4.412 . 0 0 "[ . 1 . 2]" 1
320 1 11 GLN H 1 13 ALA H . . 5.000 4.596 4.392 4.730 . 0 0 "[ . 1 . 2]" 1
321 1 12 THR H 1 14 LYS H . . 5.000 4.024 3.827 4.441 . 0 0 "[ . 1 . 2]" 1
322 1 13 ALA H 1 15 ASN H . . 5.000 4.310 4.119 4.377 . 0 0 "[ . 1 . 2]" 1
323 1 14 LYS H 1 16 ILE H . . 5.000 3.885 3.795 4.074 . 0 0 "[ . 1 . 2]" 1
324 1 15 ASN H 1 17 THR H . . 5.000 4.633 4.453 4.732 . 0 0 "[ . 1 . 2]" 1
325 1 16 ILE H 1 18 GLU H . . 5.000 3.583 3.494 3.720 . 0 0 "[ . 1 . 2]" 1
326 1 17 THR H 1 19 ARG H . . 5.000 4.190 4.101 4.290 . 0 0 "[ . 1 . 2]" 1
327 1 18 GLU H 1 20 VAL H . . 5.000 3.959 3.776 4.110 . 0 0 "[ . 1 . 2]" 1
328 1 19 ARG H 1 21 SER H . . 5.000 4.124 3.987 4.222 . 0 0 "[ . 1 . 2]" 1
329 1 20 VAL H 1 22 MET H . . 5.000 4.390 3.961 4.670 . 0 0 "[ . 1 . 2]" 1
330 1 21 SER H 1 23 ALA H . . 5.000 4.027 3.759 4.281 . 0 0 "[ . 1 . 2]" 1
331 1 22 MET H 1 24 THR H . . 5.000 4.472 3.793 4.792 . 0 0 "[ . 1 . 2]" 1
332 1 23 ALA H 1 25 ALA H . . 5.000 3.976 3.688 4.305 . 0 0 "[ . 1 . 2]" 1
333 1 24 THR H 1 26 SER H . . 5.000 4.200 3.739 4.619 . 0 0 "[ . 1 . 2]" 1
334 1 25 ALA H 1 27 SER H . . 5.000 3.872 3.509 4.425 . 0 0 "[ . 1 . 2]" 1
335 1 26 SER H 1 28 GLN H . . 5.000 4.103 3.341 4.614 . 0 0 "[ . 1 . 2]" 1
336 1 27 SER H 1 29 VAL H . . 5.000 4.381 2.998 5.049 0.049 19 0 "[ . 1 . 2]" 1
337 1 28 GLN H 1 30 LEU H . . 5.000 4.330 3.031 5.016 0.016 1 0 "[ . 1 . 2]" 1
338 1 29 VAL H 1 31 ILE H . . 5.000 4.935 4.759 5.063 0.063 11 0 "[ . 1 . 2]" 1
339 1 5 ASP H 1 8 ARG H . . 5.000 4.070 3.069 5.009 0.009 16 0 "[ . 1 . 2]" 1
340 1 6 HIS H 1 9 PHE H . . 5.000 4.881 4.620 5.001 0.001 6 0 "[ . 1 . 2]" 1
341 1 7 ALA H 1 10 LEU H . . 5.000 4.745 4.660 4.848 . 0 0 "[ . 1 . 2]" 1
342 1 8 ARG H 1 11 GLN H . . 5.000 4.765 4.522 4.962 . 0 0 "[ . 1 . 2]" 1
343 1 9 PHE H 1 12 THR H . . 5.000 4.824 4.563 5.015 0.015 20 0 "[ . 1 . 2]" 1
344 1 10 LEU H 1 13 ALA H . . 5.000 4.928 4.701 5.036 0.036 11 0 "[ . 1 . 2]" 1
345 1 11 GLN H 1 14 LYS H . . 5.000 4.958 4.789 5.042 0.042 9 0 "[ . 1 . 2]" 1
346 1 12 THR H 1 15 ASN H . . 5.000 4.519 4.390 4.649 . 0 0 "[ . 1 . 2]" 1
347 1 13 ALA H 1 16 ILE H . . 5.000 4.894 4.761 4.946 . 0 0 "[ . 1 . 2]" 1
348 1 14 LYS H 1 17 THR H . . 5.000 5.081 5.041 5.127 0.127 20 0 "[ . 1 . 2]" 1
349 1 15 ASN H 1 18 GLU H . . 5.000 4.689 4.567 4.743 . 0 0 "[ . 1 . 2]" 1
350 1 16 ILE H 1 19 ARG H . . 5.000 4.530 4.425 4.655 . 0 0 "[ . 1 . 2]" 1
351 1 17 THR H 1 20 VAL H . . 5.000 4.962 4.859 5.024 0.024 11 0 "[ . 1 . 2]" 1
352 1 18 GLU H 1 21 SER H . . 5.000 4.793 4.648 4.886 . 0 0 "[ . 1 . 2]" 1
353 1 19 ARG H 1 22 MET H . . 5.000 4.971 4.702 5.071 0.071 12 0 "[ . 1 . 2]" 1
354 1 20 VAL H 1 23 ALA H . . 5.000 4.777 4.519 5.025 0.025 17 0 "[ . 1 . 2]" 1
355 1 21 SER H 1 24 THR H . . 5.000 4.841 4.700 5.005 0.005 4 0 "[ . 1 . 2]" 1
356 1 22 MET H 1 25 ALA H . . 5.000 4.791 4.355 5.043 0.043 9 0 "[ . 1 . 2]" 1
357 1 23 ALA H 1 26 SER H . . 5.000 4.746 4.548 4.958 . 0 0 "[ . 1 . 2]" 1
358 1 24 THR H 1 27 SER H . . 5.000 4.759 4.496 5.003 0.003 4 0 "[ . 1 . 2]" 1
359 1 25 ALA H 1 28 GLN H . . 5.000 4.918 4.346 5.110 0.110 18 0 "[ . 1 . 2]" 1
360 1 6 HIS HA 1 8 ARG H . . 5.000 4.508 3.954 4.997 . 0 0 "[ . 1 . 2]" 1
361 1 7 ALA HA 1 9 PHE H . . 5.000 4.476 4.107 4.840 . 0 0 "[ . 1 . 2]" 1
362 1 8 ARG HA 1 10 LEU H . . 5.000 4.521 4.275 4.999 . 0 0 "[ . 1 . 2]" 1
363 1 9 PHE HA 1 11 GLN H . . 5.000 4.703 4.414 5.023 0.023 18 0 "[ . 1 . 2]" 1
364 1 10 LEU HA 1 12 THR H . . 5.000 4.111 3.851 4.662 . 0 0 "[ . 1 . 2]" 1
365 1 11 GLN HA 1 13 ALA H . . 5.000 4.943 4.697 5.047 0.047 19 0 "[ . 1 . 2]" 1
366 1 12 THR HA 1 14 LYS H . . 5.000 4.405 4.213 4.747 . 0 0 "[ . 1 . 2]" 1
367 1 13 ALA HA 1 15 ASN H . . 5.000 4.720 4.419 4.764 . 0 0 "[ . 1 . 2]" 1
368 1 14 LYS HA 1 16 ILE H . . 5.000 3.865 3.801 4.165 . 0 0 "[ . 1 . 2]" 1
369 1 15 ASN HA 1 17 THR H . . 5.000 4.774 4.543 4.949 . 0 0 "[ . 1 . 2]" 1
370 1 16 ILE HA 1 18 GLU H . . 5.000 4.155 4.037 4.263 . 0 0 "[ . 1 . 2]" 1
371 1 17 THR HA 1 19 ARG H . . 5.000 4.359 4.135 4.460 . 0 0 "[ . 1 . 2]" 1
372 1 18 GLU HA 1 20 VAL H . . 5.000 4.495 4.247 4.717 . 0 0 "[ . 1 . 2]" 1
373 1 19 ARG HA 1 21 SER H . . 5.000 4.431 4.210 4.593 . 0 0 "[ . 1 . 2]" 1
374 1 20 VAL HA 1 22 MET H . . 5.000 4.723 4.042 5.000 . 0 0 "[ . 1 . 2]" 1
375 1 21 SER HA 1 23 ALA H . . 5.000 4.307 3.862 4.831 . 0 0 "[ . 1 . 2]" 1
376 1 22 MET HA 1 24 THR H . . 5.000 4.740 4.067 5.074 0.074 20 0 "[ . 1 . 2]" 1
377 1 23 ALA HA 1 25 ALA H . . 5.000 4.376 4.012 4.871 . 0 0 "[ . 1 . 2]" 1
378 1 24 THR HA 1 26 SER H . . 5.000 4.359 3.654 5.037 0.037 9 0 "[ . 1 . 2]" 1
379 1 25 ALA HA 1 27 SER H . . 5.000 4.087 3.718 4.801 . 0 0 "[ . 1 . 2]" 1
380 1 26 SER HA 1 28 GLN H . . 5.000 4.351 3.700 5.000 . 2 0 "[ . 1 . 2]" 1
381 1 5 ASP HA 1 8 ARG H . . 5.000 3.939 3.412 4.279 . 0 0 "[ . 1 . 2]" 1
382 1 6 HIS HA 1 9 PHE H . . 5.000 3.465 3.213 3.721 . 0 0 "[ . 1 . 2]" 1
383 1 7 ALA HA 1 10 LEU H . . 5.000 3.716 3.532 4.009 . 0 0 "[ . 1 . 2]" 1
384 1 8 ARG HA 1 11 GLN H . . 5.000 3.637 3.424 3.878 . 0 0 "[ . 1 . 2]" 1
385 1 9 PHE HA 1 12 THR H . . 5.000 3.751 3.569 4.109 . 0 0 "[ . 1 . 2]" 1
386 1 10 LEU HA 1 13 ALA H . . 5.000 3.542 3.366 3.807 . 0 0 "[ . 1 . 2]" 1
387 1 11 GLN HA 1 14 LYS H . . 5.000 3.859 3.683 3.993 . 0 0 "[ . 1 . 2]" 1
388 1 12 THR HA 1 15 ASN H . . 5.000 3.465 3.301 3.635 . 0 0 "[ . 1 . 2]" 1
389 1 13 ALA HA 1 16 ILE H . . 5.000 3.761 3.620 3.807 . 0 0 "[ . 1 . 2]" 1
390 1 14 LYS HA 1 17 THR H . . 5.000 3.468 3.385 3.548 . 0 0 "[ . 1 . 2]" 1
391 1 15 ASN HA 1 18 GLU H . . 5.000 3.478 3.248 3.594 . 0 0 "[ . 1 . 2]" 1
392 1 16 ILE HA 1 19 ARG H . . 5.000 3.733 3.646 3.862 . 0 0 "[ . 1 . 2]" 1
393 1 17 THR HA 1 20 VAL H . . 5.000 3.608 3.447 3.726 . 0 0 "[ . 1 . 2]" 1
394 1 18 GLU HA 1 21 SER H . . 5.000 3.682 3.465 3.819 . 0 0 "[ . 1 . 2]" 1
395 1 19 ARG HA 1 22 MET H . . 5.000 3.689 3.368 3.905 . 0 0 "[ . 1 . 2]" 1
396 1 20 VAL HA 1 23 ALA H . . 5.000 3.588 3.361 3.738 . 0 0 "[ . 1 . 2]" 1
397 1 21 SER HA 1 24 THR H . . 5.000 3.677 3.190 4.112 . 0 0 "[ . 1 . 2]" 1
398 1 22 MET HA 1 25 ALA H . . 5.000 3.629 3.256 3.912 . 0 0 "[ . 1 . 2]" 1
399 1 23 ALA HA 1 26 SER H . . 5.000 3.664 3.308 4.156 . 0 0 "[ . 1 . 2]" 1
400 1 24 THR HA 1 27 SER H . . 5.000 3.510 3.204 3.998 . 0 0 "[ . 1 . 2]" 1
401 1 25 ALA HA 1 28 GLN H . . 5.000 3.801 3.142 4.401 . 0 0 "[ . 1 . 2]" 1
402 1 6 HIS HA 1 10 LEU H . . 5.000 3.911 3.588 4.242 . 0 0 "[ . 1 . 2]" 1
403 1 8 ARG HA 1 12 THR H . . 5.000 4.219 3.390 4.755 . 0 0 "[ . 1 . 2]" 1
404 1 9 PHE HA 1 13 ALA H . . 5.000 4.282 3.773 4.580 . 0 0 "[ . 1 . 2]" 1
405 1 10 LEU HA 1 14 LYS H . . 5.000 4.041 3.746 4.281 . 0 0 "[ . 1 . 2]" 1
406 1 11 GLN HA 1 15 ASN H . . 5.000 3.891 3.791 4.021 . 0 0 "[ . 1 . 2]" 1
407 1 12 THR HA 1 16 ILE H . . 5.000 4.284 4.106 4.385 . 0 0 "[ . 1 . 2]" 1
408 1 13 ALA HA 1 17 THR H . . 5.000 4.696 4.561 4.856 . 0 0 "[ . 1 . 2]" 1
409 1 14 LYS HA 1 18 GLU H . . 5.000 4.060 3.954 4.172 . 0 0 "[ . 1 . 2]" 1
410 1 15 ASN HA 1 19 ARG H . . 5.000 3.700 3.528 3.960 . 0 0 "[ . 1 . 2]" 1
411 1 16 ILE HA 1 20 VAL H . . 5.000 4.342 4.056 4.558 . 0 0 "[ . 1 . 2]" 1
412 1 17 THR HA 1 21 SER H . . 5.000 4.173 4.096 4.239 . 0 0 "[ . 1 . 2]" 1
413 1 18 GLU HA 1 22 MET H . . 5.000 4.275 4.075 4.535 . 0 0 "[ . 1 . 2]" 1
414 1 19 ARG HA 1 23 ALA H . . 5.000 4.202 3.780 4.473 . 0 0 "[ . 1 . 2]" 1
415 1 20 VAL HA 1 24 THR H . . 5.000 4.040 3.545 4.531 . 0 0 "[ . 1 . 2]" 1
416 1 21 SER HA 1 25 ALA H . . 5.000 4.092 3.675 4.460 . 0 0 "[ . 1 . 2]" 1
417 1 22 MET HA 1 26 SER H . . 5.000 4.107 3.494 4.763 . 0 0 "[ . 1 . 2]" 1
418 1 23 ALA HA 1 27 SER H . . 5.000 4.314 3.666 4.782 . 0 0 "[ . 1 . 2]" 1
419 1 24 THR HA 1 28 GLN H . . 5.000 4.129 3.350 4.754 . 0 0 "[ . 1 . 2]" 1
420 1 6 HIS HA 1 9 PHE HB2 . . 3.800 2.485 2.199 2.966 . 0 0 "[ . 1 . 2]" 1
421 1 6 HIS HA 1 9 PHE HB3 . . 3.800 3.767 3.419 3.828 0.028 20 0 "[ . 1 . 2]" 1
422 1 7 ALA HA 1 10 LEU HB2 . . 3.800 3.336 2.716 3.736 . 0 0 "[ . 1 . 2]" 1
423 1 7 ALA HA 1 10 LEU HB3 . . 3.800 3.755 3.596 3.814 0.014 4 0 "[ . 1 . 2]" 1
424 1 8 ARG HA 1 11 GLN QB . . 4.300 2.682 2.302 3.087 . 0 0 "[ . 1 . 2]" 1
425 1 9 PHE HA 1 12 THR HB . . 3.800 3.073 2.655 3.415 . 0 0 "[ . 1 . 2]" 1
426 1 10 LEU HA 1 13 ALA MB . . 3.800 2.747 2.585 2.887 . 0 0 "[ . 1 . 2]" 1
427 1 11 GLN HA 1 14 LYS QB . . 3.800 3.021 2.776 3.291 . 0 0 "[ . 1 . 2]" 1
428 1 12 THR HA 1 15 ASN QB . . 3.800 2.468 2.321 2.646 . 0 0 "[ . 1 . 2]" 1
429 1 13 ALA HA 1 16 ILE HB . . 3.800 3.196 3.035 3.302 . 0 0 "[ . 1 . 2]" 1
430 1 14 LYS HA 1 17 THR HB . . 3.800 3.875 3.856 3.930 0.130 20 0 "[ . 1 . 2]" 1
431 1 15 ASN HA 1 18 GLU QB . . 3.800 2.246 2.077 2.435 . 0 0 "[ . 1 . 2]" 1
432 1 16 ILE HA 1 19 ARG QB . . 3.800 3.253 2.985 3.457 . 0 0 "[ . 1 . 2]" 1
433 1 17 THR HA 1 20 VAL HB . . 3.800 3.834 3.744 3.893 0.093 8 0 "[ . 1 . 2]" 1
434 1 18 GLU HA 1 21 SER QB . . 3.800 2.929 2.736 3.120 . 0 0 "[ . 1 . 2]" 1
435 1 19 ARG HA 1 22 MET QB . . 3.800 2.977 2.550 3.302 . 0 0 "[ . 1 . 2]" 1
436 1 20 VAL HA 1 23 ALA MB . . 4.300 2.564 2.267 3.241 . 0 0 "[ . 1 . 2]" 1
437 1 21 SER HA 1 24 THR HB . . 3.800 3.709 3.346 3.888 0.088 18 0 "[ . 1 . 2]" 1
438 1 22 MET HA 1 25 ALA MB . . 4.300 2.672 2.113 3.068 . 0 0 "[ . 1 . 2]" 1
439 1 23 ALA HA 1 26 SER QB . . 3.800 3.018 2.538 3.498 . 0 0 "[ . 1 . 2]" 1
440 1 24 THR HA 1 27 SER QB . . 3.800 2.533 1.958 3.485 . 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 121
_Distance_constraint_stats_list.Viol_count 325
_Distance_constraint_stats_list.Viol_total 402.696
_Distance_constraint_stats_list.Viol_max 0.416
_Distance_constraint_stats_list.Viol_rms 0.0361
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0083
_Distance_constraint_stats_list.Viol_average_violations_only 0.0620
_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 33 GLU 0.017 0.012 3 0 "[ . 1 . 2]"
1 34 ILE 0.017 0.012 3 0 "[ . 1 . 2]"
1 35 ASN 0.134 0.036 1 0 "[ . 1 . 2]"
1 36 LEU 0.303 0.049 8 0 "[ . 1 . 2]"
1 37 ASN 0.687 0.074 9 0 "[ . 1 . 2]"
1 38 ASP 1.815 0.102 9 0 "[ . 1 . 2]"
1 39 THR 2.326 0.102 13 0 "[ . 1 . 2]"
1 40 PHE 0.803 0.074 20 0 "[ . 1 . 2]"
1 41 ASP 0.327 0.102 9 0 "[ . 1 . 2]"
1 42 THR 2.731 0.102 13 0 "[ . 1 . 2]"
1 43 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 ALA 1.340 0.065 6 0 "[ . 1 . 2]"
1 45 LEU 0.091 0.091 9 0 "[ . 1 . 2]"
1 46 ASP 0.042 0.042 16 0 "[ . 1 . 2]"
1 47 PHE 4.295 0.402 19 0 "[ . 1 . 2]"
1 48 SER 7.008 0.416 19 0 "[ . 1 . 2]"
1 49 ARG 2.561 0.147 14 0 "[ . 1 . 2]"
1 50 GLU 6.060 0.402 19 0 "[ . 1 . 2]"
1 51 LYS 6.742 0.416 19 0 "[ . 1 . 2]"
1 52 LYS 0.561 0.072 8 0 "[ . 1 . 2]"
1 53 LEU 1.498 0.123 16 0 "[ . 1 . 2]"
1 54 LEU 0.453 0.056 9 0 "[ . 1 . 2]"
1 55 GLU 0.458 0.037 8 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 33 GLU H 1 34 ILE H . . 2.800 2.520 1.848 2.812 0.012 3 0 "[ . 1 . 2]" 2
2 1 34 ILE H 1 35 ASN H . . 2.800 2.102 1.881 2.640 . 0 0 "[ . 1 . 2]" 2
3 1 35 ASN H 1 36 LEU H . . 2.800 2.373 1.890 2.825 0.025 8 0 "[ . 1 . 2]" 2
4 1 36 LEU H 1 37 ASN H . . 2.800 2.394 1.898 2.827 0.027 3 0 "[ . 1 . 2]" 2
5 1 37 ASN H 1 38 ASP H . . 2.800 2.760 2.385 2.867 0.067 15 0 "[ . 1 . 2]" 2
6 1 38 ASP H 1 39 THR H . . 2.800 2.705 2.487 2.854 0.054 18 0 "[ . 1 . 2]" 2
7 1 39 THR H 1 40 PHE H . . 2.800 2.746 2.545 2.874 0.074 20 0 "[ . 1 . 2]" 2
8 1 40 PHE H 1 41 ASP H . . 2.800 2.728 2.688 2.822 0.022 2 0 "[ . 1 . 2]" 2
9 1 41 ASP H 1 42 THR H . . 3.300 2.935 2.771 2.967 . 0 0 "[ . 1 . 2]" 2
10 1 42 THR H 1 43 PHE H . . 3.300 2.702 2.675 2.737 . 0 0 "[ . 1 . 2]" 2
11 1 43 PHE H 1 44 ALA H . . 3.300 2.672 2.577 2.796 . 0 0 "[ . 1 . 2]" 2
12 1 44 ALA H 1 45 LEU H . . 3.300 2.714 2.647 2.811 . 0 0 "[ . 1 . 2]" 2
13 1 45 LEU H 1 46 ASP H . . 3.300 3.069 3.042 3.101 . 0 0 "[ . 1 . 2]" 2
14 1 46 ASP H 1 47 PHE H . . 3.300 2.922 2.898 2.977 . 0 0 "[ . 1 . 2]" 2
15 1 47 PHE H 1 48 SER H . . 3.300 2.854 2.720 2.938 . 0 0 "[ . 1 . 2]" 2
16 1 48 SER H 1 49 ARG H . . 2.800 2.816 2.387 2.851 0.051 9 0 "[ . 1 . 2]" 2
17 1 49 ARG H 1 50 GLU H . . 2.800 2.888 2.802 2.947 0.147 14 0 "[ . 1 . 2]" 2
18 1 50 GLU H 1 51 LYS H . . 2.800 2.448 2.371 2.598 . 0 0 "[ . 1 . 2]" 2
19 1 51 LYS H 1 52 LYS H . . 2.800 2.646 2.422 2.753 . 0 0 "[ . 1 . 2]" 2
20 1 52 LYS H 1 53 LEU H . . 2.800 2.624 2.509 2.872 0.072 8 0 "[ . 1 . 2]" 2
21 1 53 LEU H 1 54 LEU H . . 2.800 2.727 2.429 2.766 . 0 0 "[ . 1 . 2]" 2
22 1 54 LEU H 1 55 GLU H . . 2.800 2.631 2.288 2.761 . 0 0 "[ . 1 . 2]" 2
23 1 36 LEU H 1 38 ASP H . . 5.000 4.174 3.692 4.556 . 0 0 "[ . 1 . 2]" 2
24 1 37 ASN H 1 39 THR H . . 5.000 4.204 3.720 4.707 . 0 0 "[ . 1 . 2]" 2
25 1 38 ASP H 1 40 PHE H . . 5.000 4.385 3.974 4.650 . 0 0 "[ . 1 . 2]" 2
26 1 39 THR H 1 41 ASP H . . 5.000 4.036 3.836 4.248 . 0 0 "[ . 1 . 2]" 2
27 1 40 PHE H 1 42 THR H . . 5.000 4.675 4.628 4.770 . 0 0 "[ . 1 . 2]" 2
28 1 41 ASP H 1 43 PHE H . . 5.000 3.822 3.717 3.866 . 0 0 "[ . 1 . 2]" 2
29 1 42 THR H 1 44 ALA H . . 5.000 4.701 4.547 4.884 . 0 0 "[ . 1 . 2]" 2
30 1 43 PHE H 1 45 LEU H . . 5.000 3.980 3.950 4.008 . 0 0 "[ . 1 . 2]" 2
31 1 44 ALA H 1 46 ASP H . . 5.000 4.623 4.529 4.732 . 0 0 "[ . 1 . 2]" 2
32 1 45 LEU H 1 47 PHE H . . 5.000 4.356 4.301 4.467 . 0 0 "[ . 1 . 2]" 2
33 1 46 ASP H 1 48 SER H . . 5.000 4.505 4.125 4.703 . 0 0 "[ . 1 . 2]" 2
34 1 47 PHE H 1 49 ARG H . . 5.000 4.219 3.848 4.336 . 0 0 "[ . 1 . 2]" 2
35 1 48 SER H 1 50 GLU H . . 5.000 4.406 4.338 4.758 . 0 0 "[ . 1 . 2]" 2
36 1 50 GLU H 1 52 LYS H . . 5.000 4.123 3.970 4.424 . 0 0 "[ . 1 . 2]" 2
37 1 51 LYS H 1 53 LEU H . . 5.000 4.416 3.669 4.597 . 0 0 "[ . 1 . 2]" 2
38 1 52 LYS H 1 54 LEU H . . 5.000 3.789 3.637 4.013 . 0 0 "[ . 1 . 2]" 2
39 1 53 LEU H 1 55 GLU H . . 5.000 4.618 3.941 4.821 . 0 0 "[ . 1 . 2]" 2
40 1 36 LEU H 1 39 THR H . . 5.000 4.905 4.520 5.049 0.049 8 0 "[ . 1 . 2]" 2
41 1 37 ASN H 1 40 PHE H . . 5.000 4.818 4.541 5.074 0.074 9 0 "[ . 1 . 2]" 2
42 1 38 ASP H 1 41 ASP H . . 5.000 4.702 4.426 4.909 . 0 0 "[ . 1 . 2]" 2
43 1 39 THR H 1 42 THR H . . 5.000 4.935 4.841 5.033 0.033 14 0 "[ . 1 . 2]" 2
44 1 40 PHE H 1 43 PHE H . . 5.000 4.769 4.711 4.812 . 0 0 "[ . 1 . 2]" 2
45 1 41 ASP H 1 44 ALA H . . 5.000 4.809 4.715 4.962 . 0 0 "[ . 1 . 2]" 2
46 1 42 THR H 1 45 LEU H . . 5.000 4.903 4.843 4.979 . 0 0 "[ . 1 . 2]" 2
47 1 43 PHE H 1 46 ASP H . . 5.000 4.907 4.793 4.986 . 0 0 "[ . 1 . 2]" 2
48 1 44 ALA H 1 47 PHE H . . 5.000 4.995 4.940 5.040 0.040 18 0 "[ . 1 . 2]" 2
49 1 46 ASP H 1 49 ARG H . . 5.000 4.864 4.591 4.984 . 0 0 "[ . 1 . 2]" 2
50 1 47 PHE H 1 50 GLU H . . 5.000 5.164 5.104 5.402 0.402 19 0 "[ . 1 . 2]" 2
51 1 50 GLU H 1 53 LEU H . . 5.000 5.037 4.707 5.123 0.123 16 0 "[ . 1 . 2]" 2
52 1 51 LYS H 1 54 LEU H . . 5.000 4.897 4.508 5.032 0.032 12 0 "[ . 1 . 2]" 2
53 1 52 LYS H 1 55 GLU H . . 5.000 4.876 4.604 5.037 0.037 8 0 "[ . 1 . 2]" 2
54 1 37 ASN H 1 41 ASP H . . 6.000 5.851 5.689 6.029 0.029 2 0 "[ . 1 . 2]" 2
55 1 38 ASP H 1 42 THR H . . 6.000 6.049 6.018 6.081 0.081 16 0 "[ . 1 . 2]" 2
56 1 50 GLU HA 1 51 LYS H . . 5.000 3.490 3.436 3.507 . 0 0 "[ . 1 . 2]" 2
57 1 53 LEU HA 1 54 LEU H . . 5.000 3.468 3.428 3.478 . 0 0 "[ . 1 . 2]" 2
58 1 54 LEU HA 1 55 GLU H . . 5.000 3.551 3.440 3.572 . 0 0 "[ . 1 . 2]" 2
59 1 36 LEU HA 1 38 ASP H . . 5.000 4.413 3.669 4.949 . 0 0 "[ . 1 . 2]" 2
60 1 37 ASN HA 1 39 THR H . . 5.000 4.479 3.985 5.002 0.002 9 0 "[ . 1 . 2]" 2
61 1 38 ASP HA 1 40 PHE H . . 5.000 4.840 4.635 5.027 0.027 2 0 "[ . 1 . 2]" 2
62 1 39 THR HA 1 41 ASP H . . 5.000 4.476 4.234 4.568 . 0 0 "[ . 1 . 2]" 2
63 1 40 PHE HA 1 42 THR H . . 5.000 4.963 4.891 5.034 0.034 13 0 "[ . 1 . 2]" 2
64 1 41 ASP HA 1 43 PHE H . . 5.000 4.014 3.949 4.097 . 0 0 "[ . 1 . 2]" 2
65 1 42 THR HA 1 44 ALA H . . 5.000 4.897 4.701 5.065 0.065 6 0 "[ . 1 . 2]" 2
66 1 43 PHE HA 1 45 LEU H . . 5.000 4.771 4.667 4.873 . 0 0 "[ . 1 . 2]" 2
67 1 44 ALA HA 1 46 ASP H . . 5.000 4.802 4.741 4.847 . 0 0 "[ . 1 . 2]" 2
68 1 45 LEU HA 1 47 PHE H . . 5.000 4.569 4.465 4.695 . 0 0 "[ . 1 . 2]" 2
69 1 46 ASP HA 1 48 SER H . . 5.000 4.737 4.216 5.042 0.042 16 0 "[ . 1 . 2]" 2
70 1 47 PHE HA 1 49 ARG H . . 5.000 4.426 3.970 4.505 . 0 0 "[ . 1 . 2]" 2
71 1 48 SER HA 1 50 GLU H . . 5.000 4.245 4.165 4.502 . 0 0 "[ . 1 . 2]" 2
72 1 49 ARG HA 1 51 LYS H . . 5.000 4.378 4.052 4.514 . 0 0 "[ . 1 . 2]" 2
73 1 50 GLU HA 1 52 LYS H . . 5.000 4.077 3.854 4.761 . 0 0 "[ . 1 . 2]" 2
74 1 51 LYS HA 1 53 LEU H . . 5.000 4.877 4.312 5.081 0.081 11 0 "[ . 1 . 2]" 2
75 1 52 LYS HA 1 54 LEU H . . 5.000 3.929 3.882 4.013 . 0 0 "[ . 1 . 2]" 2
76 1 53 LEU HA 1 55 GLU H . . 5.000 4.836 4.001 5.020 0.020 2 0 "[ . 1 . 2]" 2
77 1 36 LEU HA 1 39 THR H . . 5.000 3.492 3.145 3.723 . 0 0 "[ . 1 . 2]" 2
78 1 37 ASN HA 1 40 PHE H . . 5.000 3.748 3.451 4.089 . 0 0 "[ . 1 . 2]" 2
79 1 38 ASP HA 1 41 ASP H . . 5.000 3.746 3.564 3.957 . 0 0 "[ . 1 . 2]" 2
80 1 39 THR HA 1 42 THR H . . 5.000 3.914 3.740 3.965 . 0 0 "[ . 1 . 2]" 2
81 1 40 PHE HA 1 43 PHE H . . 5.000 3.544 3.487 3.683 . 0 0 "[ . 1 . 2]" 2
82 1 41 ASP HA 1 44 ALA H . . 5.000 3.689 3.534 3.838 . 0 0 "[ . 1 . 2]" 2
83 1 42 THR HA 1 45 LEU H . . 5.000 3.893 3.794 3.948 . 0 0 "[ . 1 . 2]" 2
84 1 43 PHE HA 1 46 ASP H . . 5.000 4.180 4.041 4.302 . 0 0 "[ . 1 . 2]" 2
85 1 44 ALA HA 1 47 PHE H . . 5.000 3.565 3.501 3.640 . 0 0 "[ . 1 . 2]" 2
86 1 46 ASP HA 1 49 ARG H . . 5.000 3.648 3.241 3.756 . 0 0 "[ . 1 . 2]" 2
87 1 49 ARG HA 1 52 LYS H . . 5.000 3.840 3.678 3.948 . 0 0 "[ . 1 . 2]" 2
88 1 50 GLU HA 1 53 LEU H . . 5.000 3.456 3.338 3.706 . 0 0 "[ . 1 . 2]" 2
89 1 51 LYS HA 1 54 LEU H . . 5.000 3.772 3.543 3.931 . 0 0 "[ . 1 . 2]" 2
90 1 52 LYS HA 1 55 GLU H . . 5.000 3.472 3.094 3.582 . 0 0 "[ . 1 . 2]" 2
91 1 35 ASN HA 1 39 THR H . . 5.000 4.895 4.443 5.036 0.036 1 0 "[ . 1 . 2]" 2
92 1 36 LEU HA 1 40 PHE H . . 5.000 3.872 3.518 4.171 . 0 0 "[ . 1 . 2]" 2
93 1 37 ASN HA 1 41 ASP H . . 5.000 3.847 3.625 4.180 . 0 0 "[ . 1 . 2]" 2
94 1 38 ASP HA 1 42 THR H . . 5.000 3.941 3.857 4.052 . 0 0 "[ . 1 . 2]" 2
95 1 39 THR HA 1 43 PHE H . . 5.000 4.363 4.001 4.492 . 0 0 "[ . 1 . 2]" 2
96 1 40 PHE HA 1 44 ALA H . . 5.000 3.924 3.750 4.069 . 0 0 "[ . 1 . 2]" 2
97 1 41 ASP HA 1 45 LEU H . . 5.000 3.739 3.596 3.911 . 0 0 "[ . 1 . 2]" 2
98 1 42 THR HA 1 46 ASP H . . 5.000 3.810 3.541 4.073 . 0 0 "[ . 1 . 2]" 2
99 1 43 PHE HA 1 47 PHE H . . 5.000 4.603 4.484 4.730 . 0 0 "[ . 1 . 2]" 2
100 1 44 ALA HA 1 48 SER H . . 5.000 4.033 3.794 4.234 . 0 0 "[ . 1 . 2]" 2
101 1 45 LEU HA 1 49 ARG H . . 5.000 4.190 3.866 4.429 . 0 0 "[ . 1 . 2]" 2
102 1 46 ASP HA 1 50 GLU H . . 5.000 4.816 4.654 4.919 . 0 0 "[ . 1 . 2]" 2
103 1 47 PHE HA 1 51 LYS H . . 5.000 4.574 4.464 4.801 . 0 0 "[ . 1 . 2]" 2
104 1 36 LEU HA 1 39 THR HB . . 3.800 3.637 2.742 3.820 0.020 9 0 "[ . 1 . 2]" 2
105 1 37 ASN HA 1 40 PHE HB3 . . 3.800 3.096 2.933 3.728 . 0 0 "[ . 1 . 2]" 2
106 1 38 ASP HA 1 41 ASP HB2 . . 3.800 2.905 2.456 3.414 . 0 0 "[ . 1 . 2]" 2
107 1 38 ASP HA 1 41 ASP HB3 . . 3.800 3.534 3.143 3.902 0.102 9 0 "[ . 1 . 2]" 2
108 1 39 THR HA 1 42 THR HB . . 3.800 3.865 3.843 3.902 0.102 13 0 "[ . 1 . 2]" 2
109 1 40 PHE HA 1 43 PHE QB . . 3.800 2.468 2.399 2.508 . 0 0 "[ . 1 . 2]" 2
110 1 41 ASP HA 1 44 ALA MB . . 4.300 3.234 3.027 3.449 . 0 0 "[ . 1 . 2]" 2
111 1 42 THR HA 1 45 LEU QB . . 3.800 2.653 2.481 2.787 . 0 0 "[ . 1 . 2]" 2
112 1 43 PHE HA 1 46 ASP QB . . 3.800 3.498 3.420 3.573 . 0 0 "[ . 1 . 2]" 2
113 1 44 ALA HA 1 47 PHE HB3 . . 3.800 3.838 3.801 3.855 0.055 9 0 "[ . 1 . 2]" 2
114 1 45 LEU HA 1 48 SER HB2 . . 3.800 3.399 2.839 3.891 0.091 9 0 "[ . 1 . 2]" 2
115 1 45 LEU HA 1 48 SER HB3 . . 3.800 3.210 2.629 3.759 . 0 0 "[ . 1 . 2]" 2
116 1 48 SER HA 1 51 LYS HB2 . . 3.300 3.604 3.409 3.716 0.416 19 0 "[ . 1 . 2]" 2
117 1 48 SER HA 1 51 LYS HB3 . . 3.300 2.217 2.063 2.337 . 0 0 "[ . 1 . 2]" 2
118 1 51 LYS HA 1 54 LEU HB2 . . 3.800 3.706 2.937 3.856 0.056 9 0 "[ . 1 . 2]" 2
119 1 51 LYS HA 1 54 LEU HB3 . . 3.800 3.047 2.640 3.501 . 0 0 "[ . 1 . 2]" 2
120 1 52 LYS HA 1 55 GLU HB2 . . 3.800 3.794 3.421 3.830 0.030 12 0 "[ . 1 . 2]" 2
121 1 52 LYS HA 1 55 GLU HB3 . . 3.800 3.311 2.715 3.797 . 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 30
_Distance_constraint_stats_list.Viol_count 38
_Distance_constraint_stats_list.Viol_total 15.910
_Distance_constraint_stats_list.Viol_max 0.050
_Distance_constraint_stats_list.Viol_rms 0.0058
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0013
_Distance_constraint_stats_list.Viol_average_violations_only 0.0209
_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 12 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 PHE 0.324 0.050 13 0 "[ . 1 . 2]"
1 43 PHE 0.796 0.050 13 0 "[ . 1 . 2]"
1 44 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 PHE 0.472 0.046 15 0 "[ . 1 . 2]"
1 51 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 GLU 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 12 THR MG 1 16 ILE MD . . 3.300 1.897 1.862 1.968 . 0 0 "[ . 1 . 2]" 3
2 1 30 LEU MD1 1 40 PHE QD . . 6.500 3.540 2.782 4.753 . 0 0 "[ . 1 . 2]" 3
3 1 30 LEU MD2 1 40 PHE QD . . 6.500 4.331 3.064 4.974 . 0 0 "[ . 1 . 2]" 3
4 1 36 LEU MD2 1 40 PHE QD . . 6.500 3.901 3.444 4.964 . 0 0 "[ . 1 . 2]" 3
5 1 25 ALA MB 1 30 LEU MD1 . . 4.300 2.490 2.106 2.788 . 0 0 "[ . 1 . 2]" 3
6 1 24 THR MG 1 40 PHE QD . . 4.800 2.148 1.974 2.339 . 0 0 "[ . 1 . 2]" 3
7 1 24 THR MG 1 40 PHE QE . . 5.500 2.516 1.952 2.968 . 0 0 "[ . 1 . 2]" 3
8 1 24 THR MG 1 43 PHE QB . . 5.500 3.781 3.585 3.970 . 0 0 "[ . 1 . 2]" 3
9 1 24 THR MG 1 43 PHE QD . . 5.500 2.502 2.175 2.871 . 0 0 "[ . 1 . 2]" 3
10 1 24 THR MG 1 43 PHE QE . . 5.500 3.079 2.881 3.322 . 0 0 "[ . 1 . 2]" 3
11 1 16 ILE MG 1 47 PHE QB . . 5.000 2.732 2.440 2.901 . 0 0 "[ . 1 . 2]" 3
12 1 17 THR MG 1 47 PHE HB2 . . 5.000 3.944 3.850 4.052 . 0 0 "[ . 1 . 2]" 3
13 1 17 THR MG 1 47 PHE HB3 . . 4.300 3.269 3.190 3.408 . 0 0 "[ . 1 . 2]" 3
14 1 16 ILE MG 1 47 PHE HD1 . . 3.800 2.014 1.920 2.041 . 0 0 "[ . 1 . 2]" 3
15 1 20 VAL MG2 1 44 ALA MB . . 5.500 3.554 3.412 3.636 . 0 0 "[ . 1 . 2]" 3
16 1 17 THR MG 1 44 ALA MB . . 4.800 3.184 3.062 3.293 . 0 0 "[ . 1 . 2]" 3
17 1 40 PHE HD1 1 43 PHE HD1 . . 4.300 2.757 2.577 2.995 . 0 0 "[ . 1 . 2]" 3
18 1 40 PHE HE1 1 43 PHE HE1 . . 4.300 4.310 4.184 4.350 0.050 13 0 "[ . 1 . 2]" 3
19 1 43 PHE HD2 1 47 PHE HD2 . . 4.300 4.317 4.175 4.346 0.046 15 0 "[ . 1 . 2]" 3
20 1 43 PHE HE2 1 47 PHE HE2 . . 4.300 3.195 2.952 3.362 . 0 0 "[ . 1 . 2]" 3
21 1 12 THR MG 1 54 LEU MD1 . . 3.800 1.910 1.720 2.028 . 0 0 "[ . 1 . 2]" 3
22 1 12 THR MG 1 54 LEU MD2 . . 4.800 3.091 2.802 3.208 . 0 0 "[ . 1 . 2]" 3
23 1 13 ALA MB 1 54 LEU MD1 . . 5.000 3.113 2.495 3.348 . 0 0 "[ . 1 . 2]" 3
24 1 13 ALA MB 1 51 LYS QB . . 4.300 2.917 2.785 3.217 . 0 0 "[ . 1 . 2]" 3
25 1 13 ALA MB 1 51 LYS QG . . 5.500 2.974 1.707 3.697 . 0 0 "[ . 1 . 2]" 3
26 1 13 ALA MB 1 55 GLU QB . . 3.800 2.504 2.342 2.651 . 0 0 "[ . 1 . 2]" 3
27 1 16 ILE MD 1 51 LYS QB . . 3.800 2.386 2.126 2.566 . 0 0 "[ . 1 . 2]" 3
28 1 16 ILE MG 1 51 LYS QB . . 4.300 2.945 2.683 3.083 . 0 0 "[ . 1 . 2]" 3
29 1 36 LEU HG 1 40 PHE QD . . 7.500 5.198 4.488 6.369 . 0 0 "[ . 1 . 2]" 3
30 1 25 ALA MB 1 30 LEU MD2 . . 4.800 2.822 1.806 3.039 . 0 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 39
_Distance_constraint_stats_list.Viol_count 102
_Distance_constraint_stats_list.Viol_total 60.779
_Distance_constraint_stats_list.Viol_max 0.167
_Distance_constraint_stats_list.Viol_rms 0.0144
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0039
_Distance_constraint_stats_list.Viol_average_violations_only 0.0298
_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 5 ASP 0.002 0.002 5 0 "[ . 1 . 2]"
1 6 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ARG 0.020 0.015 9 0 "[ . 1 . 2]"
1 9 PHE 0.014 0.005 7 0 "[ . 1 . 2]"
1 10 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 THR 0.020 0.015 9 0 "[ . 1 . 2]"
1 13 ALA 0.976 0.087 19 0 "[ . 1 . 2]"
1 14 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ILE 0.036 0.027 5 0 "[ . 1 . 2]"
1 17 THR 2.163 0.090 16 0 "[ . 1 . 2]"
1 18 GLU 0.315 0.034 8 0 "[ . 1 . 2]"
1 19 ARG 0.008 0.008 4 0 "[ . 1 . 2]"
1 20 VAL 0.036 0.027 5 0 "[ . 1 . 2]"
1 21 SER 1.366 0.167 15 0 "[ . 1 . 2]"
1 22 MET 0.376 0.034 8 0 "[ . 1 . 2]"
1 23 ALA 0.088 0.031 15 0 "[ . 1 . 2]"
1 24 THR 0.175 0.062 19 0 "[ . 1 . 2]"
1 25 ALA 0.167 0.167 15 0 "[ . 1 . 2]"
1 26 SER 0.061 0.034 18 0 "[ . 1 . 2]"
1 27 SER 0.080 0.031 15 0 "[ . 1 . 2]"
1 28 GLN 0.175 0.062 19 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 5 ASP O 1 9 PHE H . . 2.500 2.314 2.078 2.502 0.002 5 0 "[ . 1 . 2]" 4
2 1 5 ASP O 1 9 PHE N . . 3.500 3.220 3.032 3.444 . 0 0 "[ . 1 . 2]" 4
3 1 6 HIS O 1 10 LEU H . . 2.500 2.014 1.792 2.265 . 0 0 "[ . 1 . 2]" 4
4 1 6 HIS O 1 10 LEU N . . 3.500 2.941 2.764 3.108 . 0 0 "[ . 1 . 2]" 4
5 1 7 ALA O 1 11 GLN H . . 2.500 2.045 1.794 2.383 . 0 0 "[ . 1 . 2]" 4
6 1 7 ALA O 1 11 GLN N . . 3.500 2.979 2.762 3.275 . 0 0 "[ . 1 . 2]" 4
7 1 8 ARG O 1 12 THR H . . 2.500 2.362 1.927 2.515 0.015 9 0 "[ . 1 . 2]" 4
8 1 8 ARG O 1 12 THR N . . 3.500 3.171 2.740 3.380 . 0 0 "[ . 1 . 2]" 4
9 1 9 PHE O 1 13 ALA H . . 2.500 2.210 1.878 2.398 . 0 0 "[ . 1 . 2]" 4
10 1 9 PHE O 1 13 ALA N . . 3.300 3.178 2.850 3.305 0.005 7 0 "[ . 1 . 2]" 4
11 1 10 LEU O 1 14 LYS H . . 2.500 2.043 1.883 2.139 . 0 0 "[ . 1 . 2]" 4
12 1 10 LEU O 1 14 LYS N . . 3.500 2.999 2.839 3.086 . 0 0 "[ . 1 . 2]" 4
13 1 11 GLN O 1 15 ASN H . . 2.500 2.042 1.787 2.268 . 0 0 "[ . 1 . 2]" 4
14 1 11 GLN O 1 15 ASN N . . 3.500 2.928 2.721 3.120 . 0 0 "[ . 1 . 2]" 4
15 1 12 THR O 1 16 ILE H . . 2.500 2.135 2.003 2.192 . 0 0 "[ . 1 . 2]" 4
16 1 12 THR O 1 16 ILE N . . 3.500 2.916 2.856 2.967 . 0 0 "[ . 1 . 2]" 4
17 1 13 ALA O 1 17 THR H . . 2.500 2.536 2.449 2.587 0.087 19 0 "[ . 1 . 2]" 4
18 1 13 ALA O 1 17 THR N . . 3.500 3.490 3.380 3.543 0.043 19 0 "[ . 1 . 2]" 4
19 1 14 LYS O 1 18 GLU H . . 2.500 1.891 1.807 2.146 . 0 0 "[ . 1 . 2]" 4
20 1 14 LYS O 1 18 GLU N . . 3.500 2.705 2.666 2.890 . 0 0 "[ . 1 . 2]" 4
21 1 15 ASN O 1 19 ARG H . . 2.500 2.145 1.836 2.490 . 0 0 "[ . 1 . 2]" 4
22 1 15 ASN O 1 19 ARG N . . 3.500 2.984 2.742 3.284 . 0 0 "[ . 1 . 2]" 4
23 1 16 ILE O 1 20 VAL H . . 2.500 2.354 2.143 2.527 0.027 5 0 "[ . 1 . 2]" 4
24 1 16 ILE O 1 20 VAL N . . 3.500 3.281 3.109 3.481 . 0 0 "[ . 1 . 2]" 4
25 1 17 THR O 1 21 SER H . . 2.500 2.560 2.525 2.590 0.090 16 0 "[ . 1 . 2]" 4
26 1 17 THR O 1 21 SER N . . 3.500 3.452 3.368 3.501 0.001 9 0 "[ . 1 . 2]" 4
27 1 18 GLU O 1 22 MET H . . 2.500 2.353 2.268 2.517 0.017 15 0 "[ . 1 . 2]" 4
28 1 18 GLU O 1 22 MET N . . 3.300 3.303 3.138 3.334 0.034 8 0 "[ . 1 . 2]" 4
29 1 19 ARG O 1 23 ALA H . . 2.500 2.166 1.832 2.508 0.008 4 0 "[ . 1 . 2]" 4
30 1 20 VAL O 1 24 THR H . . 2.500 2.043 1.784 2.343 . 0 0 "[ . 1 . 2]" 4
31 1 20 VAL O 1 24 THR N . . 3.500 2.979 2.749 3.320 . 0 0 "[ . 1 . 2]" 4
32 1 21 SER O 1 25 ALA H . . 2.500 2.036 1.838 2.667 0.167 15 0 "[ . 1 . 2]" 4
33 1 21 SER O 1 25 ALA N . . 3.500 2.922 2.728 3.414 . 0 0 "[ . 1 . 2]" 4
34 1 22 MET O 1 26 SER H . . 2.500 2.228 1.801 2.534 0.034 18 0 "[ . 1 . 2]" 4
35 1 22 MET O 1 26 SER N . . 3.500 2.985 2.743 3.333 . 0 0 "[ . 1 . 2]" 4
36 1 23 ALA O 1 27 SER H . . 2.500 2.238 1.776 2.531 0.031 15 0 "[ . 1 . 2]" 4
37 1 23 ALA O 1 27 SER N . . 3.500 2.893 2.706 3.330 . 0 0 "[ . 1 . 2]" 4
38 1 24 THR O 1 28 GLN H . . 2.500 2.390 2.083 2.562 0.062 19 0 "[ . 1 . 2]" 4
39 1 24 THR O 1 28 GLN N . . 3.500 3.222 2.745 3.518 0.018 19 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 34
_Distance_constraint_stats_list.Viol_count 105
_Distance_constraint_stats_list.Viol_total 119.360
_Distance_constraint_stats_list.Viol_max 0.224
_Distance_constraint_stats_list.Viol_rms 0.0312
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0088
_Distance_constraint_stats_list.Viol_average_violations_only 0.0568
_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 36 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ASN 0.225 0.066 8 0 "[ . 1 . 2]"
1 38 ASP 0.001 0.001 7 0 "[ . 1 . 2]"
1 39 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 ASP 0.225 0.066 8 0 "[ . 1 . 2]"
1 42 THR 0.512 0.052 16 0 "[ . 1 . 2]"
1 43 PHE 0.020 0.007 11 0 "[ . 1 . 2]"
1 44 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 ASP 2.241 0.123 3 0 "[ . 1 . 2]"
1 47 PHE 0.039 0.019 19 0 "[ . 1 . 2]"
1 48 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 ARG 3.054 0.224 19 0 "[ . 1 . 2]"
1 50 GLU 1.765 0.123 3 0 "[ . 1 . 2]"
1 51 LYS 0.293 0.050 11 0 "[ . 1 . 2]"
1 52 LYS 0.100 0.054 17 0 "[ . 1 . 2]"
1 53 LEU 3.054 0.224 19 0 "[ . 1 . 2]"
1 54 LEU 0.035 0.023 17 0 "[ . 1 . 2]"
1 55 GLU 0.274 0.050 11 0 "[ . 1 . 2]"
1 56 CYS 0.100 0.054 17 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 36 LEU O 1 40 PHE H . . 2.500 1.946 1.777 2.489 . 0 0 "[ . 1 . 2]" 5
2 1 36 LEU O 1 40 PHE N . . 3.500 2.905 2.725 3.424 . 0 0 "[ . 1 . 2]" 5
3 1 37 ASN O 1 41 ASP H . . 2.500 2.010 1.787 2.566 0.066 8 0 "[ . 1 . 2]" 5
4 1 37 ASN O 1 41 ASP N . . 3.500 2.919 2.735 3.409 . 0 0 "[ . 1 . 2]" 5
5 1 38 ASP O 1 42 THR H . . 2.500 2.184 1.905 2.501 0.001 7 0 "[ . 1 . 2]" 5
6 1 38 ASP O 1 42 THR N . . 3.500 3.145 2.876 3.447 . 0 0 "[ . 1 . 2]" 5
7 1 39 THR O 1 43 PHE H . . 2.500 2.207 1.982 2.291 . 0 0 "[ . 1 . 2]" 5
8 1 39 THR O 1 43 PHE N . . 3.500 2.973 2.795 3.046 . 0 0 "[ . 1 . 2]" 5
9 1 40 PHE O 1 44 ALA H . . 2.500 1.885 1.784 2.061 . 0 0 "[ . 1 . 2]" 5
10 1 40 PHE O 1 44 ALA N . . 3.300 2.855 2.762 3.030 . 0 0 "[ . 1 . 2]" 5
11 1 41 ASP O 1 45 LEU H . . 2.500 1.851 1.785 1.952 . 0 0 "[ . 1 . 2]" 5
12 1 41 ASP O 1 45 LEU N . . 3.500 2.805 2.721 2.921 . 0 0 "[ . 1 . 2]" 5
13 1 42 THR O 1 46 ASP H . . 2.500 2.521 2.445 2.552 0.052 16 0 "[ . 1 . 2]" 5
14 1 42 THR O 1 46 ASP N . . 3.500 3.464 3.403 3.518 0.018 16 0 "[ . 1 . 2]" 5
15 1 43 PHE O 1 47 PHE H . . 2.500 2.430 2.335 2.507 0.007 11 0 "[ . 1 . 2]" 5
16 1 43 PHE O 1 47 PHE N . . 3.500 3.385 3.306 3.472 . 0 0 "[ . 1 . 2]" 5
17 1 44 ALA O 1 48 SER H . . 2.500 1.865 1.767 1.985 . 0 0 "[ . 1 . 2]" 5
18 1 44 ALA O 1 48 SER N . . 3.500 2.827 2.742 2.940 . 0 0 "[ . 1 . 2]" 5
19 1 45 LEU O 1 49 ARG H . . 2.500 1.998 1.777 2.179 . 0 0 "[ . 1 . 2]" 5
20 1 45 LEU O 1 49 ARG N . . 3.500 2.937 2.693 3.128 . 0 0 "[ . 1 . 2]" 5
21 1 46 ASP O 1 50 GLU H . . 2.500 2.586 2.518 2.623 0.123 3 0 "[ . 1 . 2]" 5
22 1 46 ASP O 1 50 GLU N . . 3.500 3.470 3.414 3.507 0.007 20 0 "[ . 1 . 2]" 5
23 1 47 PHE O 1 51 LYS H . . 2.500 2.178 2.046 2.519 0.019 19 0 "[ . 1 . 2]" 5
24 1 47 PHE O 1 51 LYS N . . 3.500 3.052 2.921 3.386 . 0 0 "[ . 1 . 2]" 5
25 1 48 SER O 1 52 LYS H . . 2.500 2.086 1.857 2.271 . 0 0 "[ . 1 . 2]" 5
26 1 48 SER O 1 52 LYS N . . 3.500 2.944 2.758 3.104 . 0 0 "[ . 1 . 2]" 5
27 1 49 ARG O 1 53 LEU H . . 2.500 2.455 2.096 2.548 0.048 19 0 "[ . 1 . 2]" 5
28 1 49 ARG O 1 53 LEU N . . 3.300 3.424 2.939 3.524 0.224 19 0 "[ . 1 . 2]" 5
29 1 50 GLU O 1 54 LEU H . . 2.500 2.338 2.168 2.523 0.023 17 0 "[ . 1 . 2]" 5
30 1 50 GLU O 1 54 LEU N . . 3.500 3.128 2.986 3.262 . 0 0 "[ . 1 . 2]" 5
31 1 51 LYS O 1 55 GLU H . . 2.500 2.405 1.791 2.550 0.050 11 0 "[ . 1 . 2]" 5
32 1 51 LYS O 1 55 GLU N . . 3.500 3.334 2.769 3.519 0.019 11 0 "[ . 1 . 2]" 5
33 1 52 LYS O 1 56 CYS H . . 2.500 2.052 1.804 2.554 0.054 17 0 "[ . 1 . 2]" 5
34 1 52 LYS O 1 56 CYS N . . 3.500 2.863 2.730 3.518 0.018 17 0 "[ . 1 . 2]" 5
stop_
save_
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