NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
409634 |
1zr7   |
6721 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1zr7
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 454
_Distance_constraint_stats_list.Viol_count 692
_Distance_constraint_stats_list.Viol_total 160.024
_Distance_constraint_stats_list.Viol_max 0.101
_Distance_constraint_stats_list.Viol_rms 0.0051
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0116
_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 SER 0.174 0.021 17 0 "[ . 1 . 2]"
1 3 TRP 0.107 0.010 16 0 "[ . 1 . 2]"
1 4 THR 0.057 0.007 12 0 "[ . 1 . 2]"
1 5 GLU 1.048 0.031 10 0 "[ . 1 . 2]"
1 6 HIS 0.055 0.016 4 0 "[ . 1 . 2]"
1 7 LYS 1.810 0.063 20 0 "[ . 1 . 2]"
1 8 SER 0.441 0.023 10 0 "[ . 1 . 2]"
1 9 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ASP 1.513 0.063 20 0 "[ . 1 . 2]"
1 11 GLY 0.235 0.025 19 0 "[ . 1 . 2]"
1 12 ARG 0.801 0.024 1 0 "[ . 1 . 2]"
1 13 THR 1.411 0.031 10 0 "[ . 1 . 2]"
1 14 TYR 0.423 0.023 10 0 "[ . 1 . 2]"
1 15 TYR 0.841 0.016 15 0 "[ . 1 . 2]"
1 16 TYR 0.684 0.022 9 0 "[ . 1 . 2]"
1 17 ASN 0.147 0.020 9 0 "[ . 1 . 2]"
1 18 THR 0.502 0.021 17 0 "[ . 1 . 2]"
1 19 GLU 0.026 0.009 17 0 "[ . 1 . 2]"
1 20 THR 0.235 0.017 11 0 "[ . 1 . 2]"
1 21 LYS 0.162 0.053 18 0 "[ . 1 . 2]"
1 22 GLN 0.192 0.012 9 0 "[ . 1 . 2]"
1 23 SER 0.511 0.060 9 0 "[ . 1 . 2]"
1 24 THR 0.283 0.012 19 0 "[ . 1 . 2]"
1 25 TRP 0.325 0.012 20 0 "[ . 1 . 2]"
1 26 GLU 0.145 0.010 12 0 "[ . 1 . 2]"
1 27 LYS 1.805 0.101 1 0 "[ . 1 . 2]"
1 28 PRO 1.525 0.101 1 0 "[ . 1 . 2]"
1 29 ASP 0.130 0.041 9 0 "[ . 1 . 2]"
1 30 ASP 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 10 ASP HA 1 10 ASP QB . . 2.630 2.401 2.399 2.407 . 0 0 "[ . 1 . 2]" 1
2 1 20 THR HA 1 20 THR HB . . 2.680 2.422 2.382 2.456 . 0 0 "[ . 1 . 2]" 1
3 1 14 TYR HA 1 14 TYR QB . . 2.700 2.185 2.185 2.186 . 0 0 "[ . 1 . 2]" 1
4 1 8 SER HA 1 9 PRO QD . . 2.700 2.179 2.177 2.180 . 0 0 "[ . 1 . 2]" 1
5 1 20 THR HA 1 20 THR MG . . 2.750 2.430 2.361 2.466 . 0 0 "[ . 1 . 2]" 1
6 1 27 LYS HA 1 28 PRO QD . . 2.770 2.107 2.096 2.135 . 0 0 "[ . 1 . 2]" 1
7 1 24 THR HA 1 24 THR HB . . 2.820 2.490 2.473 2.499 . 0 0 "[ . 1 . 2]" 1
8 1 4 THR HA 1 4 THR HB . . 2.840 2.442 2.425 2.492 . 0 0 "[ . 1 . 2]" 1
9 1 18 THR HA 1 18 THR HB . . 2.870 2.376 2.363 2.380 . 0 0 "[ . 1 . 2]" 1
10 1 18 THR HA 1 18 THR MG . . 2.930 2.446 2.408 2.507 . 0 0 "[ . 1 . 2]" 1
11 1 16 TYR QE 1 18 THR HA . . 2.960 2.442 2.388 2.481 . 0 0 "[ . 1 . 2]" 1
12 1 3 TRP HA 1 17 ASN HA . . 2.970 2.132 2.051 2.177 . 0 0 "[ . 1 . 2]" 1
13 1 7 LYS HA 1 13 THR HA . . 3.000 1.969 1.966 1.974 . 0 0 "[ . 1 . 2]" 1
14 1 12 ARG QB 1 12 ARG QD . . 3.010 2.307 2.117 2.750 . 0 0 "[ . 1 . 2]" 1
15 1 8 SER QB 1 9 PRO QD . . 3.030 2.133 1.986 2.288 . 0 0 "[ . 1 . 2]" 1
16 1 5 GLU HA 1 15 TYR HA . . 3.080 2.669 2.620 2.762 . 0 0 "[ . 1 . 2]" 1
17 1 13 THR HA 1 13 THR MG . . 3.080 2.184 2.130 2.320 . 0 0 "[ . 1 . 2]" 1
18 1 15 TYR QB 1 24 THR MG . . 3.090 2.234 2.194 2.271 . 0 0 "[ . 1 . 2]" 1
19 1 12 ARG HA 1 12 ARG QG . . 3.130 2.649 2.279 2.795 . 0 0 "[ . 1 . 2]" 1
20 1 8 SER HA 1 9 PRO HD2 . . 3.140 2.547 2.545 2.549 . 0 0 "[ . 1 . 2]" 1
21 1 8 SER HA 1 9 PRO HD3 . . 3.140 2.367 2.365 2.368 . 0 0 "[ . 1 . 2]" 1
22 1 3 TRP HE3 1 15 TYR QB . . 3.160 2.419 2.212 2.491 . 0 0 "[ . 1 . 2]" 1
23 1 27 LYS HA 1 28 PRO HD3 . . 3.170 2.312 2.304 2.333 . 0 0 "[ . 1 . 2]" 1
24 1 27 LYS HA 1 28 PRO HD2 . . 3.170 2.428 2.410 2.476 . 0 0 "[ . 1 . 2]" 1
25 1 16 TYR HA 1 23 SER HA . . 3.180 2.024 1.997 2.067 . 0 0 "[ . 1 . 2]" 1
26 1 16 TYR QD 1 18 THR MG . . 3.180 2.588 2.422 2.765 . 0 0 "[ . 1 . 2]" 1
27 1 4 THR HA 1 4 THR MG . . 3.190 2.397 2.210 2.449 . 0 0 "[ . 1 . 2]" 1
28 1 16 TYR HA 1 16 TYR QD . . 3.230 3.054 3.034 3.074 . 0 0 "[ . 1 . 2]" 1
29 1 25 TRP QB 1 25 TRP HD1 . . 3.230 2.522 2.515 2.529 . 0 0 "[ . 1 . 2]" 1
30 1 21 LYS HA 1 21 LYS QG . . 3.250 2.682 2.504 2.926 . 0 0 "[ . 1 . 2]" 1
31 1 14 TYR QE 1 16 TYR QB . . 3.250 2.808 2.509 2.945 . 0 0 "[ . 1 . 2]" 1
32 1 6 HIS QB 1 6 HIS HD2 . . 3.260 2.960 2.626 3.164 . 0 0 "[ . 1 . 2]" 1
33 1 16 TYR QE 1 18 THR MG . . 3.270 3.063 2.813 3.269 . 0 0 "[ . 1 . 2]" 1
34 1 14 TYR QD 1 23 SER QB . . 3.270 3.093 2.933 3.273 0.003 9 0 "[ . 1 . 2]" 1
35 1 25 TRP HA 1 25 TRP HE3 . . 3.320 2.561 2.496 2.612 . 0 0 "[ . 1 . 2]" 1
36 1 5 GLU HA 1 5 GLU QG . . 3.330 2.199 2.113 2.282 . 0 0 "[ . 1 . 2]" 1
37 1 14 TYR HA 1 25 TRP HA . . 3.340 2.666 2.627 2.719 . 0 0 "[ . 1 . 2]" 1
38 1 14 TYR QD 1 16 TYR QB . . 3.350 2.990 2.847 3.065 . 0 0 "[ . 1 . 2]" 1
39 1 16 TYR QE 1 21 LYS HA . . 3.350 2.839 2.652 2.967 . 0 0 "[ . 1 . 2]" 1
40 1 8 SER HA 1 14 TYR QE . . 3.360 2.136 2.123 2.142 . 0 0 "[ . 1 . 2]" 1
41 1 3 TRP QB 1 3 TRP HE3 . . 3.380 2.401 2.391 2.425 . 0 0 "[ . 1 . 2]" 1
42 1 15 TYR QD 1 24 THR MG . . 3.400 2.790 2.761 2.817 . 0 0 "[ . 1 . 2]" 1
43 1 15 TYR HA 1 15 TYR QD . . 3.400 3.113 3.102 3.123 . 0 0 "[ . 1 . 2]" 1
44 1 22 GLN HA 1 22 GLN QG . . 3.430 2.591 2.288 3.042 . 0 0 "[ . 1 . 2]" 1
45 1 19 GLU QB 1 20 THR MG . . 3.460 2.565 2.383 2.927 . 0 0 "[ . 1 . 2]" 1
46 1 8 SER QB 1 14 TYR QE . . 3.470 2.597 2.554 2.631 . 0 0 "[ . 1 . 2]" 1
47 1 24 THR HA 1 24 THR MG . . 3.490 3.205 3.204 3.206 . 0 0 "[ . 1 . 2]" 1
48 1 16 TYR QD 1 23 SER QB . . 3.500 1.949 1.912 2.217 . 0 0 "[ . 1 . 2]" 1
49 1 3 TRP QB 1 15 TYR QB . . 3.530 2.933 2.713 3.033 . 0 0 "[ . 1 . 2]" 1
50 1 20 THR HB 1 22 GLN QG . . 3.540 2.446 2.227 2.712 . 0 0 "[ . 1 . 2]" 1
51 1 8 SER QB 1 14 TYR QD . . 3.540 2.717 2.644 2.802 . 0 0 "[ . 1 . 2]" 1
52 1 12 ARG QB 1 25 TRP HZ3 . . 3.560 2.562 2.481 2.626 . 0 0 "[ . 1 . 2]" 1
53 1 25 TRP QB 1 25 TRP HE3 . . 3.560 2.764 2.741 2.792 . 0 0 "[ . 1 . 2]" 1
54 1 7 LYS HA 1 7 LYS QG . . 3.580 3.332 3.331 3.338 . 0 0 "[ . 1 . 2]" 1
55 1 5 GLU QG 1 13 THR MG . . 3.600 2.366 2.250 2.512 . 0 0 "[ . 1 . 2]" 1
56 1 5 GLU HA 1 15 TYR QD . . 3.610 3.453 3.366 3.531 . 0 0 "[ . 1 . 2]" 1
57 1 27 LYS HA 1 27 LYS QG . . 3.610 3.089 2.027 3.387 . 0 0 "[ . 1 . 2]" 1
58 1 26 GLU HA 1 26 GLU QG . . 3.630 3.019 2.299 3.423 . 0 0 "[ . 1 . 2]" 1
59 1 27 LYS QG 1 28 PRO QD . . 3.630 3.363 2.293 3.652 0.022 18 0 "[ . 1 . 2]" 1
60 1 3 TRP HE3 1 15 TYR HB3 . . 3.660 2.514 2.289 2.602 . 0 0 "[ . 1 . 2]" 1
61 1 3 TRP HE3 1 15 TYR HB2 . . 3.660 3.146 2.929 3.235 . 0 0 "[ . 1 . 2]" 1
62 1 20 THR MG 1 22 GLN QG . . 3.670 3.673 3.665 3.677 0.007 9 0 "[ . 1 . 2]" 1
63 1 16 TYR QD 1 18 THR HA . . 3.690 3.523 3.450 3.598 . 0 0 "[ . 1 . 2]" 1
64 1 14 TYR QB 1 25 TRP HA . . 3.720 2.984 2.951 3.011 . 0 0 "[ . 1 . 2]" 1
65 1 19 GLU HA 1 19 GLU QG . . 3.720 2.497 2.198 2.834 . 0 0 "[ . 1 . 2]" 1
66 1 25 TRP HB2 1 25 TRP HD1 . . 3.750 2.567 2.560 2.574 . 0 0 "[ . 1 . 2]" 1
67 1 25 TRP HB3 1 25 TRP HD1 . . 3.750 3.696 3.679 3.710 . 0 0 "[ . 1 . 2]" 1
68 1 5 GLU QB 1 13 THR MG . . 3.800 3.823 3.813 3.831 0.031 10 0 "[ . 1 . 2]" 1
69 1 14 TYR QB 1 25 TRP HE3 . . 3.800 2.306 2.275 2.350 . 0 0 "[ . 1 . 2]" 1
70 1 5 GLU QG 1 15 TYR QE . . 3.800 2.435 2.225 2.636 . 0 0 "[ . 1 . 2]" 1
71 1 14 TYR HA 1 25 TRP HE3 . . 3.820 3.279 3.236 3.319 . 0 0 "[ . 1 . 2]" 1
72 1 21 LYS HA 1 21 LYS QD . . 3.820 2.934 2.102 3.873 0.053 18 0 "[ . 1 . 2]" 1
73 1 16 TYR HA 1 23 SER QB . . 3.820 3.129 2.992 3.187 . 0 0 "[ . 1 . 2]" 1
74 1 8 SER QB 1 25 TRP HH2 . . 3.820 3.761 3.668 3.823 0.003 18 0 "[ . 1 . 2]" 1
75 1 15 TYR QD 1 28 PRO QD . . 3.820 2.779 2.638 3.044 . 0 0 "[ . 1 . 2]" 1
76 1 15 TYR QE 1 27 LYS HA . . 3.840 3.021 2.930 3.210 . 0 0 "[ . 1 . 2]" 1
77 1 13 THR MG 1 15 TYR QE . . 3.850 3.831 3.706 3.858 0.008 17 0 "[ . 1 . 2]" 1
78 1 5 GLU QB 1 15 TYR QE . . 3.880 3.889 3.877 3.896 0.016 15 0 "[ . 1 . 2]" 1
79 1 14 TYR QB 1 25 TRP HZ3 . . 3.920 2.356 2.327 2.393 . 0 0 "[ . 1 . 2]" 1
80 1 7 LYS QG 1 13 THR HA . . 3.950 3.936 3.921 3.957 0.007 19 0 "[ . 1 . 2]" 1
81 1 27 LYS HA 1 28 PRO QG . . 3.950 4.020 4.008 4.051 0.101 1 0 "[ . 1 . 2]" 1
82 1 8 SER HA 1 14 TYR QD . . 3.960 3.976 3.964 3.983 0.023 10 0 "[ . 1 . 2]" 1
83 1 16 TYR QB 1 23 SER QB . . 3.970 2.766 2.563 2.866 . 0 0 "[ . 1 . 2]" 1
84 1 14 TYR QB 1 23 SER QB . . 3.970 3.902 3.770 3.975 0.005 3 0 "[ . 1 . 2]" 1
85 1 15 TYR QE 1 26 GLU HA . . 3.970 3.571 3.366 3.706 . 0 0 "[ . 1 . 2]" 1
86 1 6 HIS HB2 1 14 TYR QE . . 3.980 3.084 2.980 3.180 . 0 0 "[ . 1 . 2]" 1
87 1 6 HIS HB3 1 14 TYR QE . . 3.980 2.957 2.868 3.000 . 0 0 "[ . 1 . 2]" 1
88 1 3 TRP HA 1 3 TRP HE3 . . 4.040 3.776 3.646 3.853 . 0 0 "[ . 1 . 2]" 1
89 1 3 TRP HE3 1 17 ASN HA . . 4.050 3.819 3.726 3.898 . 0 0 "[ . 1 . 2]" 1
90 1 8 SER QB 1 12 ARG QB . . 4.050 2.105 1.982 2.229 . 0 0 "[ . 1 . 2]" 1
91 1 12 ARG QB 1 25 TRP HH2 . . 4.060 3.892 3.784 3.981 . 0 0 "[ . 1 . 2]" 1
92 1 23 SER HA 1 24 THR MG . . 4.060 3.669 3.608 3.717 . 0 0 "[ . 1 . 2]" 1
93 1 12 ARG HA 1 12 ARG QD . . 4.060 2.544 1.987 4.062 0.002 12 0 "[ . 1 . 2]" 1
94 1 3 TRP HE3 1 24 THR MG . . 4.120 3.510 3.384 3.632 . 0 0 "[ . 1 . 2]" 1
95 1 14 TYR HA 1 15 TYR QD . . 4.120 3.164 3.128 3.223 . 0 0 "[ . 1 . 2]" 1
96 1 7 LYS HA 1 13 THR MG . . 4.130 3.513 3.462 3.633 . 0 0 "[ . 1 . 2]" 1
97 1 5 GLU HA 1 13 THR MG . . 4.140 4.132 3.999 4.157 0.017 5 0 "[ . 1 . 2]" 1
98 1 3 TRP HB2 1 3 TRP HE3 . . 4.140 3.943 3.917 3.991 . 0 0 "[ . 1 . 2]" 1
99 1 3 TRP HB3 1 3 TRP HE3 . . 4.140 2.423 2.412 2.446 . 0 0 "[ . 1 . 2]" 1
100 1 12 ARG QB 1 25 TRP HE3 . . 4.160 4.161 4.130 4.169 0.009 20 0 "[ . 1 . 2]" 1
101 1 20 THR HA 1 21 LYS QG . . 4.160 3.931 3.643 4.177 0.017 11 0 "[ . 1 . 2]" 1
102 1 27 LYS HA 1 27 LYS HG2 . . 4.170 3.314 2.050 3.754 . 0 0 "[ . 1 . 2]" 1
103 1 27 LYS HA 1 27 LYS HG3 . . 4.170 3.812 3.137 4.175 0.005 16 0 "[ . 1 . 2]" 1
104 1 8 SER HB3 1 14 TYR QD . . 4.180 2.799 2.691 2.930 . 0 0 "[ . 1 . 2]" 1
105 1 8 SER HB3 1 14 TYR QE . . 4.180 3.017 2.882 3.166 . 0 0 "[ . 1 . 2]" 1
106 1 8 SER HB2 1 14 TYR QD . . 4.180 3.730 3.541 3.911 . 0 0 "[ . 1 . 2]" 1
107 1 8 SER HB2 1 14 TYR QE . . 4.180 2.858 2.701 3.019 . 0 0 "[ . 1 . 2]" 1
108 1 14 TYR QE 1 23 SER QB . . 4.190 3.849 3.636 4.027 . 0 0 "[ . 1 . 2]" 1
109 1 20 THR HB 1 22 GLN QB . . 4.200 3.875 3.681 4.121 . 0 0 "[ . 1 . 2]" 1
110 1 16 TYR QE 1 23 SER QB . . 4.210 3.338 3.160 4.215 0.005 9 0 "[ . 1 . 2]" 1
111 1 3 TRP HZ3 1 17 ASN QB . . 4.210 3.230 3.177 3.313 . 0 0 "[ . 1 . 2]" 1
112 1 8 SER HA 1 9 PRO QG . . 4.220 4.097 4.096 4.099 . 0 0 "[ . 1 . 2]" 1
113 1 24 THR MG 1 28 PRO QD . . 4.230 4.176 4.029 4.226 . 0 0 "[ . 1 . 2]" 1
114 1 3 TRP QB 1 15 TYR QD . . 4.240 3.477 3.338 3.589 . 0 0 "[ . 1 . 2]" 1
115 1 3 TRP QB 1 17 ASN HA . . 4.250 3.706 3.647 3.801 . 0 0 "[ . 1 . 2]" 1
116 1 6 HIS HA 1 6 HIS HD2 . . 4.260 2.955 2.292 4.204 . 0 0 "[ . 1 . 2]" 1
117 1 8 SER QB 1 25 TRP HZ3 . . 4.260 3.281 3.208 3.346 . 0 0 "[ . 1 . 2]" 1
118 1 5 GLU HA 1 15 TYR QB . . 4.280 4.110 4.070 4.157 . 0 0 "[ . 1 . 2]" 1
119 1 15 TYR QD 1 25 TRP HA . . 4.290 3.663 3.616 3.710 . 0 0 "[ . 1 . 2]" 1
120 1 6 HIS HB3 1 14 TYR QD . . 4.300 4.258 4.159 4.303 0.003 2 0 "[ . 1 . 2]" 1
121 1 6 HIS HB2 1 14 TYR QD . . 4.300 4.200 4.096 4.301 0.001 5 0 "[ . 1 . 2]" 1
122 1 3 TRP HZ3 1 15 TYR QB . . 4.300 3.491 3.242 3.606 . 0 0 "[ . 1 . 2]" 1
123 1 5 GLU QB 1 15 TYR QD . . 4.310 3.829 3.745 3.900 . 0 0 "[ . 1 . 2]" 1
124 1 15 TYR QD 1 28 PRO HD3 . . 4.350 2.856 2.705 3.169 . 0 0 "[ . 1 . 2]" 1
125 1 15 TYR QD 1 28 PRO HD2 . . 4.350 3.826 3.558 4.266 . 0 0 "[ . 1 . 2]" 1
126 1 15 TYR QD 1 27 LYS HA . . 4.390 3.221 3.067 3.371 . 0 0 "[ . 1 . 2]" 1
127 1 4 THR MG 1 16 TYR QB . . 4.390 4.379 4.286 4.397 0.007 12 0 "[ . 1 . 2]" 1
128 1 13 THR HA 1 14 TYR QD . . 4.390 4.123 4.090 4.147 . 0 0 "[ . 1 . 2]" 1
129 1 8 SER HB2 1 25 TRP HH2 . . 4.400 4.365 4.275 4.409 0.009 15 0 "[ . 1 . 2]" 1
130 1 8 SER HB3 1 25 TRP HH2 . . 4.400 4.117 3.924 4.288 . 0 0 "[ . 1 . 2]" 1
131 1 3 TRP HH2 1 24 THR MG . . 4.400 3.968 3.600 4.089 . 0 0 "[ . 1 . 2]" 1
132 1 17 ASN HA 1 18 THR MG . . 4.400 3.535 3.410 3.614 . 0 0 "[ . 1 . 2]" 1
133 1 4 THR MG 1 16 TYR QD . . 4.400 3.822 3.678 4.000 . 0 0 "[ . 1 . 2]" 1
134 1 5 GLU QG 1 15 TYR QD . . 4.410 2.790 2.596 2.919 . 0 0 "[ . 1 . 2]" 1
135 1 24 THR MG 1 26 GLU QG . . 4.410 3.283 2.423 4.412 0.002 12 0 "[ . 1 . 2]" 1
136 1 3 TRP HA 1 4 THR MG . . 4.410 3.702 3.605 3.947 . 0 0 "[ . 1 . 2]" 1
137 1 16 TYR QB 1 23 SER HA . . 4.420 3.360 3.334 3.384 . 0 0 "[ . 1 . 2]" 1
138 1 15 TYR QE 1 28 PRO QD . . 4.420 3.156 2.957 3.520 . 0 0 "[ . 1 . 2]" 1
139 1 4 THR HA 1 5 GLU HA . . 4.450 4.365 4.361 4.370 . 0 0 "[ . 1 . 2]" 1
140 1 3 TRP HE3 1 16 TYR HA . . 4.480 4.059 3.839 4.240 . 0 0 "[ . 1 . 2]" 1
141 1 12 ARG QD 1 25 TRP HZ3 . . 4.480 3.887 2.584 4.273 . 0 0 "[ . 1 . 2]" 1
142 1 3 TRP HE3 1 17 ASN QB . . 4.490 3.255 3.185 3.411 . 0 0 "[ . 1 . 2]" 1
143 1 15 TYR QB 1 28 PRO QG . . 4.500 3.983 3.804 4.184 . 0 0 "[ . 1 . 2]" 1
144 1 16 TYR QE 1 21 LYS QB . . 4.510 3.727 3.653 3.804 . 0 0 "[ . 1 . 2]" 1
145 1 13 THR MG 1 15 TYR QD . . 4.530 4.494 4.406 4.536 0.006 6 0 "[ . 1 . 2]" 1
146 1 3 TRP HE3 1 15 TYR HA . . 4.540 4.500 4.169 4.543 0.003 15 0 "[ . 1 . 2]" 1
147 1 15 TYR QE 1 24 THR MG . . 4.540 4.546 4.539 4.550 0.010 10 0 "[ . 1 . 2]" 1
148 1 3 TRP HA 1 17 ASN QB . . 4.540 3.908 3.833 3.988 . 0 0 "[ . 1 . 2]" 1
149 1 16 TYR QE 1 21 LYS QG . . 4.550 4.333 3.990 4.551 0.001 7 0 "[ . 1 . 2]" 1
150 1 9 PRO QD 1 14 TYR QE . . 4.550 3.721 3.712 3.734 . 0 0 "[ . 1 . 2]" 1
151 1 25 TRP HA 1 25 TRP HD1 . . 4.560 4.542 4.509 4.572 0.012 13 0 "[ . 1 . 2]" 1
152 1 14 TYR HA 1 25 TRP HZ3 . . 4.580 4.583 4.567 4.592 0.012 20 0 "[ . 1 . 2]" 1
153 1 14 TYR HA 1 15 TYR QE . . 4.590 4.178 4.127 4.205 . 0 0 "[ . 1 . 2]" 1
154 1 14 TYR QB 1 15 TYR HA . . 4.630 4.551 4.510 4.577 . 0 0 "[ . 1 . 2]" 1
155 1 5 GLU QG 1 15 TYR HA . . 4.640 3.637 3.444 3.874 . 0 0 "[ . 1 . 2]" 1
156 1 16 TYR QE 1 18 THR HB . . 4.650 4.059 3.910 4.188 . 0 0 "[ . 1 . 2]" 1
157 1 3 TRP HD1 1 28 PRO HB3 . . 4.660 4.460 4.216 4.573 . 0 0 "[ . 1 . 2]" 1
158 1 27 LYS HA 1 28 PRO HG2 . . 4.660 4.535 4.521 4.575 . 0 0 "[ . 1 . 2]" 1
159 1 27 LYS HA 1 28 PRO HG3 . . 4.660 4.490 4.478 4.520 . 0 0 "[ . 1 . 2]" 1
160 1 3 TRP HD1 1 28 PRO HB2 . . 4.660 4.592 4.468 4.661 0.001 2 0 "[ . 1 . 2]" 1
161 1 6 HIS HA 1 13 THR MG . . 4.690 4.454 4.414 4.515 . 0 0 "[ . 1 . 2]" 1
162 1 24 THR MG 1 26 GLU HA . . 4.690 4.285 4.215 4.342 . 0 0 "[ . 1 . 2]" 1
163 1 13 THR MG 1 14 TYR HA . . 4.700 4.009 3.867 4.070 . 0 0 "[ . 1 . 2]" 1
164 1 9 PRO HA 1 10 ASP HA . . 4.710 4.587 4.583 4.591 . 0 0 "[ . 1 . 2]" 1
165 1 16 TYR QD 1 21 LYS HA . . 4.720 4.323 4.225 4.394 . 0 0 "[ . 1 . 2]" 1
166 1 12 ARG QG 1 13 THR HA . . 4.720 4.728 4.716 4.739 0.019 20 0 "[ . 1 . 2]" 1
167 1 15 TYR QE 1 25 TRP HA . . 4.720 4.721 4.692 4.730 0.010 11 0 "[ . 1 . 2]" 1
168 1 13 THR HB 1 15 TYR QE . . 4.720 4.728 4.723 4.732 0.012 15 0 "[ . 1 . 2]" 1
169 1 4 THR HB 1 16 TYR QB . . 4.730 4.689 4.471 4.735 0.005 4 0 "[ . 1 . 2]" 1
170 1 8 SER HB2 1 9 PRO HD2 . . 4.750 2.181 2.017 2.356 . 0 0 "[ . 1 . 2]" 1
171 1 8 SER HB3 1 9 PRO HD3 . . 4.750 4.623 4.581 4.658 . 0 0 "[ . 1 . 2]" 1
172 1 8 SER HB3 1 9 PRO HD2 . . 4.750 3.582 3.558 3.599 . 0 0 "[ . 1 . 2]" 1
173 1 8 SER HB2 1 9 PRO HD3 . . 4.750 3.354 3.246 3.472 . 0 0 "[ . 1 . 2]" 1
174 1 3 TRP QB 1 4 THR HA . . 4.760 4.391 4.362 4.404 . 0 0 "[ . 1 . 2]" 1
175 1 16 TYR HA 1 16 TYR QE . . 4.770 4.761 4.749 4.777 0.007 9 0 "[ . 1 . 2]" 1
176 1 10 ASP HB3 1 11 GLY H . . 3.830 3.467 3.452 3.477 . 0 0 "[ . 1 . 2]" 1
177 1 10 ASP HB2 1 11 GLY H . . 4.340 4.252 4.239 4.259 . 0 0 "[ . 1 . 2]" 1
178 1 11 GLY H 1 12 ARG QB . . 4.020 4.027 4.023 4.030 0.010 12 0 "[ . 1 . 2]" 1
179 1 7 LYS QB 1 11 GLY H . . 4.310 4.249 4.241 4.264 . 0 0 "[ . 1 . 2]" 1
180 1 17 ASN HB3 1 20 THR H . . 3.290 2.914 2.780 3.027 . 0 0 "[ . 1 . 2]" 1
181 1 19 GLU QB 1 20 THR H . . 2.830 2.597 2.531 2.705 . 0 0 "[ . 1 . 2]" 1
182 1 15 TYR H 1 16 TYR H . . 4.610 4.518 4.438 4.550 . 0 0 "[ . 1 . 2]" 1
183 1 15 TYR HA 1 16 TYR H . . 2.910 2.210 2.147 2.259 . 0 0 "[ . 1 . 2]" 1
184 1 5 GLU HA 1 16 TYR H . . 3.920 3.768 3.693 3.860 . 0 0 "[ . 1 . 2]" 1
185 1 4 THR HB 1 16 TYR H . . 5.360 5.058 4.916 5.107 . 0 0 "[ . 1 . 2]" 1
186 1 3 TRP HB3 1 16 TYR H . . 4.740 4.015 3.816 4.339 . 0 0 "[ . 1 . 2]" 1
187 1 15 TYR HB3 1 16 TYR H . . 3.760 3.000 2.817 3.323 . 0 0 "[ . 1 . 2]" 1
188 1 16 TYR H 1 16 TYR QB . . 3.070 2.563 2.450 2.624 . 0 0 "[ . 1 . 2]" 1
189 1 4 THR MG 1 16 TYR H . . 5.010 4.900 4.816 4.977 . 0 0 "[ . 1 . 2]" 1
190 1 6 HIS H 1 16 TYR H . . 4.790 4.051 3.721 4.266 . 0 0 "[ . 1 . 2]" 1
191 1 7 LYS HA 1 8 SER H . . 2.440 2.201 2.198 2.207 . 0 0 "[ . 1 . 2]" 1
192 1 8 SER H 1 8 SER HB2 . . 3.400 3.308 3.204 3.403 0.003 1 0 "[ . 1 . 2]" 1
193 1 8 SER H 1 8 SER HB3 . . 3.400 2.086 2.073 2.102 . 0 0 "[ . 1 . 2]" 1
194 1 8 SER H 1 11 GLY HA2 . . 5.240 5.056 5.036 5.078 . 0 0 "[ . 1 . 2]" 1
195 1 8 SER H 1 14 TYR QB . . 4.630 4.390 4.372 4.402 . 0 0 "[ . 1 . 2]" 1
196 1 8 SER H 1 12 ARG QB . . 3.820 2.919 2.897 2.943 . 0 0 "[ . 1 . 2]" 1
197 1 7 LYS QB 1 8 SER H . . 3.140 2.938 2.916 2.950 . 0 0 "[ . 1 . 2]" 1
198 1 7 LYS QG 1 8 SER H . . 4.200 4.168 4.134 4.178 . 0 0 "[ . 1 . 2]" 1
199 1 8 SER H 1 13 THR MG . . 5.440 5.260 5.233 5.319 . 0 0 "[ . 1 . 2]" 1
200 1 8 SER H 1 13 THR H . . 4.820 4.581 4.563 4.603 . 0 0 "[ . 1 . 2]" 1
201 1 15 TYR H 1 24 THR H . . 3.420 3.187 3.130 3.268 . 0 0 "[ . 1 . 2]" 1
202 1 14 TYR H 1 15 TYR H . . 4.510 4.463 4.443 4.480 . 0 0 "[ . 1 . 2]" 1
203 1 15 TYR H 1 23 SER HA . . 5.080 4.998 4.935 5.084 0.004 9 0 "[ . 1 . 2]" 1
204 1 15 TYR H 1 25 TRP HA . . 3.730 3.391 3.338 3.428 . 0 0 "[ . 1 . 2]" 1
205 1 15 TYR H 1 24 THR HA . . 5.060 4.960 4.917 5.028 . 0 0 "[ . 1 . 2]" 1
206 1 15 TYR H 1 23 SER QB . . 5.140 4.952 4.885 5.057 . 0 0 "[ . 1 . 2]" 1
207 1 15 TYR H 1 27 LYS HA . . 5.500 5.384 5.239 5.511 0.011 9 0 "[ . 1 . 2]" 1
208 1 15 TYR H 1 15 TYR HB3 . . 3.720 3.693 3.679 3.714 . 0 0 "[ . 1 . 2]" 1
209 1 15 TYR H 1 15 TYR HB2 . . 2.980 2.578 2.559 2.601 . 0 0 "[ . 1 . 2]" 1
210 1 14 TYR QB 1 15 TYR H . . 2.780 2.715 2.628 2.778 . 0 0 "[ . 1 . 2]" 1
211 1 15 TYR H 1 24 THR MG . . 3.530 3.028 2.953 3.084 . 0 0 "[ . 1 . 2]" 1
212 1 13 THR MG 1 15 TYR H . . 5.070 5.056 4.993 5.077 0.007 10 0 "[ . 1 . 2]" 1
213 1 5 GLU HA 1 15 TYR H . . 5.460 5.182 5.148 5.228 . 0 0 "[ . 1 . 2]" 1
214 1 23 SER H 1 24 THR H . . 4.400 4.395 4.333 4.412 0.012 19 0 "[ . 1 . 2]" 1
215 1 23 SER HA 1 24 THR H . . 3.020 2.278 2.201 2.326 . 0 0 "[ . 1 . 2]" 1
216 1 16 TYR HA 1 24 THR H . . 4.250 3.532 3.446 3.601 . 0 0 "[ . 1 . 2]" 1
217 1 24 THR H 1 24 THR HB . . 3.920 3.326 3.231 3.374 . 0 0 "[ . 1 . 2]" 1
218 1 23 SER QB 1 24 THR H . . 3.230 2.912 2.778 3.120 . 0 0 "[ . 1 . 2]" 1
219 1 15 TYR HB3 1 24 THR H . . 4.900 4.879 4.688 4.909 0.009 2 0 "[ . 1 . 2]" 1
220 1 15 TYR HB2 1 24 THR H . . 4.060 3.660 3.465 3.695 . 0 0 "[ . 1 . 2]" 1
221 1 14 TYR QB 1 24 THR H . . 3.930 3.511 3.399 3.768 . 0 0 "[ . 1 . 2]" 1
222 1 24 THR H 1 24 THR MG . . 3.120 2.479 2.352 2.553 . 0 0 "[ . 1 . 2]" 1
223 1 4 THR H 1 5 GLU H . . 4.640 4.545 4.519 4.563 . 0 0 "[ . 1 . 2]" 1
224 1 3 TRP H 1 4 THR H . . 4.490 4.417 4.368 4.470 . 0 0 "[ . 1 . 2]" 1
225 1 4 THR H 1 17 ASN QD . . 5.110 4.490 4.433 4.587 . 0 0 "[ . 1 . 2]" 1
226 1 3 TRP HA 1 4 THR H . . 2.880 2.140 2.139 2.143 . 0 0 "[ . 1 . 2]" 1
227 1 4 THR H 1 17 ASN HA . . 3.930 3.376 3.331 3.409 . 0 0 "[ . 1 . 2]" 1
228 1 4 THR H 1 4 THR HB . . 3.880 3.686 3.661 3.701 . 0 0 "[ . 1 . 2]" 1
229 1 3 TRP HB2 1 4 THR H . . 4.580 4.331 4.297 4.375 . 0 0 "[ . 1 . 2]" 1
230 1 3 TRP HB3 1 4 THR H . . 3.830 3.491 3.420 3.588 . 0 0 "[ . 1 . 2]" 1
231 1 4 THR H 1 16 TYR QB . . 4.260 3.830 3.744 3.882 . 0 0 "[ . 1 . 2]" 1
232 1 4 THR H 1 18 THR MG . . 4.880 3.119 2.968 3.249 . 0 0 "[ . 1 . 2]" 1
233 1 4 THR H 1 4 THR MG . . 3.720 2.475 2.364 2.692 . 0 0 "[ . 1 . 2]" 1
234 1 26 GLU HA 1 27 LYS H . . 2.400 2.298 2.209 2.380 . 0 0 "[ . 1 . 2]" 1
235 1 27 LYS H 1 27 LYS HA . . 2.940 2.808 2.756 2.902 . 0 0 "[ . 1 . 2]" 1
236 1 26 GLU QG 1 27 LYS H . . 3.950 3.823 3.505 3.952 0.002 18 0 "[ . 1 . 2]" 1
237 1 27 LYS H 1 27 LYS QB . . 2.760 2.498 2.093 2.750 . 0 0 "[ . 1 . 2]" 1
238 1 27 LYS H 1 27 LYS HG2 . . 3.650 2.376 1.947 3.687 0.037 9 0 "[ . 1 . 2]" 1
239 1 27 LYS H 1 27 LYS HG3 . . 3.650 3.419 3.051 3.613 . 0 0 "[ . 1 . 2]" 1
240 1 26 GLU H 1 27 LYS H . . 4.630 4.556 4.519 4.579 . 0 0 "[ . 1 . 2]" 1
241 1 25 TRP H 1 25 TRP HE1 . . 5.150 4.900 4.851 4.957 . 0 0 "[ . 1 . 2]" 1
242 1 24 THR H 1 25 TRP H . . 4.540 4.398 4.385 4.423 . 0 0 "[ . 1 . 2]" 1
243 1 15 TYR H 1 25 TRP H . . 4.960 4.852 4.807 4.931 . 0 0 "[ . 1 . 2]" 1
244 1 24 THR HA 1 25 TRP H . . 2.570 2.471 2.401 2.511 . 0 0 "[ . 1 . 2]" 1
245 1 25 TRP H 1 26 GLU HA . . 5.080 4.822 4.799 4.877 . 0 0 "[ . 1 . 2]" 1
246 1 24 THR HB 1 25 TRP H . . 3.930 3.735 3.695 3.800 . 0 0 "[ . 1 . 2]" 1
247 1 25 TRP H 1 25 TRP HB2 . . 2.720 2.594 2.568 2.622 . 0 0 "[ . 1 . 2]" 1
248 1 14 TYR QB 1 25 TRP H . . 4.950 4.734 4.694 4.782 . 0 0 "[ . 1 . 2]" 1
249 1 25 TRP H 1 26 GLU QG . . 4.080 3.613 3.365 3.938 . 0 0 "[ . 1 . 2]" 1
250 1 24 THR MG 1 25 TRP H . . 3.430 3.144 3.050 3.327 . 0 0 "[ . 1 . 2]" 1
251 1 4 THR HA 1 5 GLU H . . 3.010 2.207 2.186 2.244 . 0 0 "[ . 1 . 2]" 1
252 1 4 THR HB 1 5 GLU H . . 3.060 2.969 2.830 3.062 0.002 1 0 "[ . 1 . 2]" 1
253 1 5 GLU H 1 5 GLU QG . . 4.060 3.926 3.873 3.973 . 0 0 "[ . 1 . 2]" 1
254 1 5 GLU H 1 5 GLU QB . . 2.620 2.282 2.236 2.339 . 0 0 "[ . 1 . 2]" 1
255 1 4 THR MG 1 5 GLU H . . 4.020 3.925 3.796 3.991 . 0 0 "[ . 1 . 2]" 1
256 1 29 ASP H 1 30 ASP H . . 3.180 2.606 2.075 3.090 . 0 0 "[ . 1 . 2]" 1
257 1 30 ASP H 1 30 ASP QB . . 3.410 2.432 2.231 2.870 . 0 0 "[ . 1 . 2]" 1
258 1 8 SER H 1 14 TYR H . . 3.830 3.744 3.690 3.817 . 0 0 "[ . 1 . 2]" 1
259 1 7 LYS HA 1 14 TYR H . . 3.160 2.229 2.208 2.260 . 0 0 "[ . 1 . 2]" 1
260 1 13 THR HA 1 14 TYR H . . 2.400 2.149 2.143 2.154 . 0 0 "[ . 1 . 2]" 1
261 1 13 THR HB 1 14 TYR H . . 4.280 4.232 4.195 4.262 . 0 0 "[ . 1 . 2]" 1
262 1 14 TYR H 1 14 TYR QB . . 3.070 2.970 2.949 2.998 . 0 0 "[ . 1 . 2]" 1
263 1 7 LYS QB 1 14 TYR H . . 4.150 3.580 3.569 3.595 . 0 0 "[ . 1 . 2]" 1
264 1 7 LYS QG 1 14 TYR H . . 5.220 4.949 4.936 4.984 . 0 0 "[ . 1 . 2]" 1
265 1 13 THR MG 1 14 TYR H . . 3.110 2.939 2.744 3.081 . 0 0 "[ . 1 . 2]" 1
266 1 6 HIS H 1 15 TYR HA . . 3.410 3.078 3.065 3.097 . 0 0 "[ . 1 . 2]" 1
267 1 5 GLU HA 1 6 HIS H . . 2.400 2.151 2.146 2.165 . 0 0 "[ . 1 . 2]" 1
268 1 6 HIS H 1 15 TYR HB3 . . 5.500 5.395 5.369 5.425 . 0 0 "[ . 1 . 2]" 1
269 1 6 HIS H 1 6 HIS HB2 . . 3.140 2.571 2.531 2.620 . 0 0 "[ . 1 . 2]" 1
270 1 5 GLU QG 1 6 HIS H . . 3.380 3.292 3.183 3.396 0.016 4 0 "[ . 1 . 2]" 1
271 1 5 GLU QB 1 6 HIS H . . 3.870 3.817 3.774 3.854 . 0 0 "[ . 1 . 2]" 1
272 1 6 HIS H 1 6 HIS HB3 . . 3.560 3.468 3.399 3.521 . 0 0 "[ . 1 . 2]" 1
273 1 8 SER H 1 12 ARG H . . 3.290 2.704 2.682 2.726 . 0 0 "[ . 1 . 2]" 1
274 1 12 ARG H 1 13 THR H . . 4.010 3.873 3.857 3.893 . 0 0 "[ . 1 . 2]" 1
275 1 7 LYS HA 1 12 ARG H . . 4.360 4.025 4.013 4.041 . 0 0 "[ . 1 . 2]" 1
276 1 8 SER HA 1 12 ARG H . . 4.610 4.547 4.528 4.571 . 0 0 "[ . 1 . 2]" 1
277 1 11 GLY HA2 1 12 ARG H . . 3.100 2.667 2.664 2.672 . 0 0 "[ . 1 . 2]" 1
278 1 10 ASP HB3 1 12 ARG H . . 4.390 4.411 4.405 4.414 0.024 1 0 "[ . 1 . 2]" 1
279 1 12 ARG H 1 12 ARG QB . . 2.700 2.641 2.634 2.649 . 0 0 "[ . 1 . 2]" 1
280 1 3 TRP H 1 3 TRP HE1 . . 4.800 4.766 4.502 4.807 0.007 7 0 "[ . 1 . 2]" 1
281 1 2 SER H 1 3 TRP H . . 2.810 2.220 1.999 2.401 . 0 0 "[ . 1 . 2]" 1
282 1 2 SER HB2 1 3 TRP H . . 4.670 4.170 4.036 4.490 . 0 0 "[ . 1 . 2]" 1
283 1 2 SER HB3 1 3 TRP H . . 4.670 4.434 4.103 4.622 . 0 0 "[ . 1 . 2]" 1
284 1 3 TRP H 1 3 TRP HB2 . . 2.540 2.440 2.405 2.484 . 0 0 "[ . 1 . 2]" 1
285 1 3 TRP H 1 18 THR MG . . 5.240 4.876 4.776 5.019 . 0 0 "[ . 1 . 2]" 1
286 1 3 TRP H 1 4 THR MG . . 4.930 4.674 4.506 4.869 . 0 0 "[ . 1 . 2]" 1
287 1 17 ASN QD 1 19 GLU H . . 4.800 2.640 2.437 2.874 . 0 0 "[ . 1 . 2]" 1
288 1 19 GLU H 1 20 THR H . . 2.540 2.395 2.303 2.464 . 0 0 "[ . 1 . 2]" 1
289 1 3 TRP HA 1 19 GLU H . . 5.180 4.929 4.837 4.982 . 0 0 "[ . 1 . 2]" 1
290 1 17 ASN HA 1 19 GLU H . . 3.560 3.525 3.492 3.561 0.001 17 0 "[ . 1 . 2]" 1
291 1 19 GLU H 1 19 GLU HA . . 2.940 2.890 2.874 2.908 . 0 0 "[ . 1 . 2]" 1
292 1 19 GLU H 1 20 THR HA . . 5.250 5.070 4.999 5.125 . 0 0 "[ . 1 . 2]" 1
293 1 18 THR HA 1 19 GLU H . . 3.490 3.376 3.352 3.400 . 0 0 "[ . 1 . 2]" 1
294 1 19 GLU H 1 19 GLU QB . . 2.480 2.260 2.182 2.319 . 0 0 "[ . 1 . 2]" 1
295 1 18 THR MG 1 19 GLU H . . 4.220 3.933 3.845 3.984 . 0 0 "[ . 1 . 2]" 1
296 1 19 GLU H 1 21 LYS QG . . 5.240 5.030 4.926 5.170 . 0 0 "[ . 1 . 2]" 1
297 1 19 GLU H 1 20 THR MG . . 4.190 4.144 4.076 4.195 0.005 3 0 "[ . 1 . 2]" 1
298 1 17 ASN HB2 1 19 GLU H . . 4.900 4.475 4.410 4.537 . 0 0 "[ . 1 . 2]" 1
299 1 19 GLU H 1 22 GLN H . . 5.100 5.042 4.989 5.109 0.009 17 0 "[ . 1 . 2]" 1
300 1 24 THR H 1 26 GLU H . . 5.270 5.248 5.181 5.277 0.007 18 0 "[ . 1 . 2]" 1
301 1 15 TYR H 1 26 GLU H . . 4.840 4.844 4.835 4.850 0.010 12 0 "[ . 1 . 2]" 1
302 1 25 TRP H 1 26 GLU H . . 2.610 2.119 2.094 2.183 . 0 0 "[ . 1 . 2]" 1
303 1 25 TRP HA 1 26 GLU H . . 3.520 3.413 3.393 3.428 . 0 0 "[ . 1 . 2]" 1
304 1 24 THR HB 1 26 GLU H . . 4.330 4.246 4.209 4.275 . 0 0 "[ . 1 . 2]" 1
305 1 25 TRP HB3 1 26 GLU H . . 4.300 4.144 4.106 4.179 . 0 0 "[ . 1 . 2]" 1
306 1 25 TRP HB2 1 26 GLU H . . 3.470 3.156 3.105 3.220 . 0 0 "[ . 1 . 2]" 1
307 1 15 TYR HB2 1 26 GLU H . . 5.100 5.089 5.056 5.109 0.009 1 0 "[ . 1 . 2]" 1
308 1 26 GLU H 1 26 GLU QG . . 3.140 2.289 2.066 2.747 . 0 0 "[ . 1 . 2]" 1
309 1 24 THR MG 1 26 GLU H . . 2.950 2.580 2.517 2.694 . 0 0 "[ . 1 . 2]" 1
310 1 7 LYS H 1 13 THR HA . . 4.650 4.001 3.988 4.011 . 0 0 "[ . 1 . 2]" 1
311 1 5 GLU QB 1 7 LYS H . . 5.500 5.510 5.484 5.520 0.020 19 0 "[ . 1 . 2]" 1
312 1 7 LYS H 1 8 SER H . . 4.730 4.527 4.522 4.533 . 0 0 "[ . 1 . 2]" 1
313 1 6 HIS H 1 7 LYS H . . 4.440 4.286 4.273 4.301 . 0 0 "[ . 1 . 2]" 1
314 1 6 HIS HA 1 7 LYS H . . 2.410 2.152 2.149 2.159 . 0 0 "[ . 1 . 2]" 1
315 1 7 LYS H 1 7 LYS QE . . 4.850 4.582 4.375 4.805 . 0 0 "[ . 1 . 2]" 1
316 1 5 GLU QG 1 7 LYS H . . 5.500 5.359 5.142 5.510 0.010 6 0 "[ . 1 . 2]" 1
317 1 7 LYS H 1 7 LYS QB . . 2.970 2.863 2.827 2.880 . 0 0 "[ . 1 . 2]" 1
318 1 6 HIS HB3 1 7 LYS H . . 3.590 3.510 3.465 3.573 . 0 0 "[ . 1 . 2]" 1
319 1 7 LYS H 1 7 LYS QG . . 3.300 1.965 1.913 2.113 . 0 0 "[ . 1 . 2]" 1
320 1 7 LYS H 1 13 THR MG . . 4.940 4.077 3.983 4.188 . 0 0 "[ . 1 . 2]" 1
321 1 29 ASP H 1 29 ASP QB . . 3.020 2.568 2.184 2.984 . 0 0 "[ . 1 . 2]" 1
322 1 27 LYS QB 1 29 ASP H . . 4.690 3.349 2.126 4.609 . 0 0 "[ . 1 . 2]" 1
323 1 3 TRP HB3 1 18 THR H . . 5.500 5.446 5.369 5.503 0.003 13 0 "[ . 1 . 2]" 1
324 1 18 THR H 1 19 GLU H . . 2.760 2.410 2.381 2.439 . 0 0 "[ . 1 . 2]" 1
325 1 18 THR H 1 21 LYS H . . 4.810 4.511 4.445 4.569 . 0 0 "[ . 1 . 2]" 1
326 1 18 THR H 1 20 THR H . . 4.420 4.285 4.257 4.324 . 0 0 "[ . 1 . 2]" 1
327 1 17 ASN QD 1 18 THR H . . 4.620 2.749 2.609 2.902 . 0 0 "[ . 1 . 2]" 1
328 1 3 TRP HA 1 18 THR H . . 3.290 3.055 2.971 3.095 . 0 0 "[ . 1 . 2]" 1
329 1 17 ASN HA 1 18 THR H . . 2.400 2.144 2.142 2.146 . 0 0 "[ . 1 . 2]" 1
330 1 18 THR H 1 18 THR HB . . 3.840 3.649 3.645 3.652 . 0 0 "[ . 1 . 2]" 1
331 1 18 THR H 1 18 THR HA . . 2.890 2.886 2.882 2.889 . 0 0 "[ . 1 . 2]" 1
332 1 16 TYR QB 1 18 THR H . . 5.500 5.516 5.511 5.521 0.021 17 0 "[ . 1 . 2]" 1
333 1 17 ASN HB3 1 18 THR H . . 4.300 4.186 4.153 4.223 . 0 0 "[ . 1 . 2]" 1
334 1 18 THR H 1 19 GLU QB . . 4.280 4.099 4.055 4.193 . 0 0 "[ . 1 . 2]" 1
335 1 18 THR H 1 18 THR MG . . 2.640 2.187 2.001 2.305 . 0 0 "[ . 1 . 2]" 1
336 1 4 THR MG 1 18 THR H . . 4.180 3.975 3.764 4.180 0.000 12 0 "[ . 1 . 2]" 1
337 1 17 ASN HB2 1 18 THR H . . 4.400 4.308 4.279 4.352 . 0 0 "[ . 1 . 2]" 1
338 1 19 GLU H 1 21 LYS H . . 3.480 3.357 3.295 3.403 . 0 0 "[ . 1 . 2]" 1
339 1 20 THR H 1 21 LYS H . . 2.570 2.119 2.049 2.170 . 0 0 "[ . 1 . 2]" 1
340 1 21 LYS H 1 22 GLN H . . 2.940 2.689 2.627 2.747 . 0 0 "[ . 1 . 2]" 1
341 1 17 ASN HA 1 21 LYS H . . 5.130 4.973 4.884 5.032 . 0 0 "[ . 1 . 2]" 1
342 1 20 THR HA 1 21 LYS H . . 3.530 3.315 3.283 3.352 . 0 0 "[ . 1 . 2]" 1
343 1 18 THR HA 1 21 LYS H . . 3.780 3.324 3.261 3.422 . 0 0 "[ . 1 . 2]" 1
344 1 21 LYS H 1 21 LYS HA . . 2.400 2.275 2.274 2.276 . 0 0 "[ . 1 . 2]" 1
345 1 21 LYS H 1 21 LYS QE . . 5.140 4.674 3.403 5.133 . 0 0 "[ . 1 . 2]" 1
346 1 17 ASN HB3 1 21 LYS H . . 3.710 3.477 3.234 3.574 . 0 0 "[ . 1 . 2]" 1
347 1 21 LYS H 1 21 LYS QB . . 3.480 3.371 3.319 3.419 . 0 0 "[ . 1 . 2]" 1
348 1 21 LYS H 1 22 GLN HB2 . . 5.090 4.871 4.802 4.924 . 0 0 "[ . 1 . 2]" 1
349 1 21 LYS H 1 21 LYS QD . . 3.730 3.413 3.202 3.670 . 0 0 "[ . 1 . 2]" 1
350 1 18 THR MG 1 21 LYS H . . 5.210 5.082 5.032 5.157 . 0 0 "[ . 1 . 2]" 1
351 1 21 LYS H 1 21 LYS QG . . 2.980 2.629 2.540 2.668 . 0 0 "[ . 1 . 2]" 1
352 1 20 THR MG 1 21 LYS H . . 4.210 4.064 4.009 4.138 . 0 0 "[ . 1 . 2]" 1
353 1 17 ASN HB2 1 21 LYS H . . 5.160 5.104 4.915 5.165 0.005 18 0 "[ . 1 . 2]" 1
354 1 21 LYS H 1 22 GLN HA . . 5.350 5.287 5.249 5.329 . 0 0 "[ . 1 . 2]" 1
355 1 22 GLN H 1 23 SER H . . 4.530 4.499 4.486 4.529 . 0 0 "[ . 1 . 2]" 1
356 1 16 TYR HA 1 23 SER H . . 4.720 4.571 4.545 4.608 . 0 0 "[ . 1 . 2]" 1
357 1 23 SER H 1 24 THR HA . . 5.200 4.910 4.847 4.936 . 0 0 "[ . 1 . 2]" 1
358 1 22 GLN HA 1 23 SER H . . 2.550 2.466 2.442 2.486 . 0 0 "[ . 1 . 2]" 1
359 1 23 SER H 1 23 SER QB . . 3.100 2.837 2.778 3.160 0.060 9 0 "[ . 1 . 2]" 1
360 1 16 TYR QB 1 23 SER H . . 5.500 5.515 5.509 5.522 0.022 9 0 "[ . 1 . 2]" 1
361 1 22 GLN HB3 1 23 SER H . . 2.900 2.288 2.246 2.337 . 0 0 "[ . 1 . 2]" 1
362 1 22 GLN HB2 1 23 SER H . . 3.650 3.523 3.473 3.585 . 0 0 "[ . 1 . 2]" 1
363 1 23 SER H 1 24 THR MG . . 5.220 5.179 5.125 5.224 0.004 13 0 "[ . 1 . 2]" 1
364 1 2 SER H 1 3 TRP HE1 . . 4.960 3.912 3.766 4.344 . 0 0 "[ . 1 . 2]" 1
365 1 2 SER H 1 17 ASN QD . . 4.500 3.110 2.836 3.533 . 0 0 "[ . 1 . 2]" 1
366 1 2 SER H 1 3 TRP HA . . 4.510 4.324 4.250 4.516 0.006 16 0 "[ . 1 . 2]" 1
367 1 2 SER H 1 3 TRP HB2 . . 4.450 4.200 3.957 4.329 . 0 0 "[ . 1 . 2]" 1
368 1 2 SER H 1 3 TRP HB3 . . 5.400 5.328 5.142 5.405 0.005 17 0 "[ . 1 . 2]" 1
369 1 2 SER H 1 19 GLU QB . . 4.800 4.560 4.240 4.801 0.001 1 0 "[ . 1 . 2]" 1
370 1 2 SER H 1 18 THR MG . . 5.500 5.503 5.480 5.521 0.021 17 0 "[ . 1 . 2]" 1
371 1 8 SER H 1 11 GLY H . . 4.510 4.326 4.315 4.335 . 0 0 "[ . 1 . 2]" 1
372 1 10 ASP H 1 11 GLY H . . 2.670 2.170 2.160 2.176 . 0 0 "[ . 1 . 2]" 1
373 1 11 GLY H 1 12 ARG H . . 2.590 2.418 2.413 2.422 . 0 0 "[ . 1 . 2]" 1
374 1 8 SER HA 1 11 GLY H . . 4.910 4.772 4.765 4.779 . 0 0 "[ . 1 . 2]" 1
375 1 10 ASP HA 1 11 GLY H . . 3.420 3.305 3.301 3.310 . 0 0 "[ . 1 . 2]" 1
376 1 11 GLY H 1 12 ARG HA . . 5.140 5.004 5.001 5.007 . 0 0 "[ . 1 . 2]" 1
377 1 11 GLY H 1 11 GLY HA2 . . 2.460 2.369 2.368 2.371 . 0 0 "[ . 1 . 2]" 1
378 1 7 LYS QE 1 11 GLY H . . 5.290 3.948 3.581 5.296 0.006 20 0 "[ . 1 . 2]" 1
379 1 7 LYS QG 1 11 GLY H . . 5.140 5.131 5.084 5.165 0.025 19 0 "[ . 1 . 2]" 1
380 1 22 GLN HE22 1 22 GLN QG . . 3.830 3.262 3.217 3.404 . 0 0 "[ . 1 . 2]" 1
381 1 8 SER H 1 10 ASP H . . 4.790 4.592 4.579 4.596 . 0 0 "[ . 1 . 2]" 1
382 1 8 SER HA 1 10 ASP H . . 4.000 3.936 3.934 3.938 . 0 0 "[ . 1 . 2]" 1
383 1 10 ASP H 1 11 GLY HA2 . . 4.700 4.536 4.525 4.542 . 0 0 "[ . 1 . 2]" 1
384 1 10 ASP H 1 10 ASP HB3 . . 3.110 2.635 2.628 2.649 . 0 0 "[ . 1 . 2]" 1
385 1 10 ASP H 1 10 ASP HB2 . . 2.950 2.773 2.752 2.788 . 0 0 "[ . 1 . 2]" 1
386 1 10 ASP H 1 12 ARG QB . . 4.480 4.289 4.272 4.308 . 0 0 "[ . 1 . 2]" 1
387 1 7 LYS QB 1 10 ASP H . . 5.500 5.554 5.551 5.563 0.063 20 0 "[ . 1 . 2]" 1
388 1 20 THR H 1 22 GLN H . . 4.050 3.618 3.482 3.691 . 0 0 "[ . 1 . 2]" 1
389 1 20 THR HA 1 22 GLN H . . 4.940 4.728 4.492 4.864 . 0 0 "[ . 1 . 2]" 1
390 1 21 LYS HA 1 22 GLN H . . 3.410 2.847 2.790 2.965 . 0 0 "[ . 1 . 2]" 1
391 1 17 ASN HB3 1 22 GLN H . . 3.150 2.518 2.423 2.584 . 0 0 "[ . 1 . 2]" 1
392 1 22 GLN H 1 22 GLN QG . . 3.590 2.882 2.804 2.964 . 0 0 "[ . 1 . 2]" 1
393 1 22 GLN H 1 22 GLN HB3 . . 3.760 3.711 3.663 3.742 . 0 0 "[ . 1 . 2]" 1
394 1 22 GLN H 1 22 GLN HB2 . . 3.140 2.532 2.455 2.587 . 0 0 "[ . 1 . 2]" 1
395 1 21 LYS QG 1 22 GLN H . . 4.630 4.566 4.518 4.606 . 0 0 "[ . 1 . 2]" 1
396 1 20 THR MG 1 22 GLN H . . 4.560 4.553 4.426 4.566 0.006 17 0 "[ . 1 . 2]" 1
397 1 17 ASN HB2 1 22 GLN H . . 4.490 4.122 3.950 4.224 . 0 0 "[ . 1 . 2]" 1
398 1 17 ASN QD 1 20 THR H . . 4.510 3.613 3.521 3.704 . 0 0 "[ . 1 . 2]" 1
399 1 3 TRP HA 1 17 ASN QD . . 4.580 2.621 2.556 2.724 . 0 0 "[ . 1 . 2]" 1
400 1 17 ASN HA 1 17 ASN QD . . 3.960 1.946 1.937 1.992 . 0 0 "[ . 1 . 2]" 1
401 1 2 SER HB2 1 17 ASN QD . . 4.660 3.027 2.402 4.046 . 0 0 "[ . 1 . 2]" 1
402 1 2 SER HB3 1 17 ASN QD . . 4.660 3.789 2.886 4.510 . 0 0 "[ . 1 . 2]" 1
403 1 17 ASN QD 1 19 GLU QB . . 4.330 2.419 2.193 2.652 . 0 0 "[ . 1 . 2]" 1
404 1 17 ASN QD 1 20 THR MG . . 4.150 3.933 3.864 4.054 . 0 0 "[ . 1 . 2]" 1
405 1 16 TYR H 1 17 ASN H . . 4.380 4.182 4.139 4.272 . 0 0 "[ . 1 . 2]" 1
406 1 17 ASN H 1 24 THR H . . 5.270 4.969 4.785 5.094 . 0 0 "[ . 1 . 2]" 1
407 1 17 ASN H 1 18 THR H . . 4.670 4.494 4.485 4.502 . 0 0 "[ . 1 . 2]" 1
408 1 17 ASN H 1 21 LYS H . . 5.040 4.942 4.841 5.015 . 0 0 "[ . 1 . 2]" 1
409 1 17 ASN H 1 20 THR H . . 5.310 5.163 5.070 5.219 . 0 0 "[ . 1 . 2]" 1
410 1 17 ASN H 1 22 GLN H . . 3.750 3.255 3.181 3.467 . 0 0 "[ . 1 . 2]" 1
411 1 17 ASN H 1 17 ASN QD . . 4.420 4.266 4.192 4.306 . 0 0 "[ . 1 . 2]" 1
412 1 17 ASN H 1 23 SER HA . . 3.640 3.249 3.156 3.328 . 0 0 "[ . 1 . 2]" 1
413 1 16 TYR HA 1 17 ASN H . . 2.590 2.139 2.138 2.139 . 0 0 "[ . 1 . 2]" 1
414 1 3 TRP HA 1 17 ASN H . . 4.520 4.484 4.385 4.524 0.004 6 0 "[ . 1 . 2]" 1
415 1 17 ASN H 1 23 SER QB . . 4.560 4.539 4.503 4.580 0.020 9 0 "[ . 1 . 2]" 1
416 1 15 TYR HB3 1 17 ASN H . . 5.340 5.281 5.230 5.340 0.000 17 0 "[ . 1 . 2]" 1
417 1 16 TYR QB 1 17 ASN H . . 3.970 3.838 3.823 3.859 . 0 0 "[ . 1 . 2]" 1
418 1 17 ASN H 1 17 ASN HB3 . . 2.840 2.555 2.503 2.624 . 0 0 "[ . 1 . 2]" 1
419 1 17 ASN H 1 22 GLN HB3 . . 4.790 4.794 4.789 4.802 0.012 9 0 "[ . 1 . 2]" 1
420 1 17 ASN H 1 22 GLN HB2 . . 4.280 3.804 3.738 3.914 . 0 0 "[ . 1 . 2]" 1
421 1 17 ASN H 1 24 THR MG . . 4.830 4.768 4.676 4.832 0.002 18 0 "[ . 1 . 2]" 1
422 1 17 ASN H 1 17 ASN HB2 . . 3.370 2.595 2.501 2.657 . 0 0 "[ . 1 . 2]" 1
423 1 7 LYS HA 1 13 THR H . . 4.300 4.169 4.156 4.183 . 0 0 "[ . 1 . 2]" 1
424 1 12 ARG HA 1 13 THR H . . 2.470 2.187 2.180 2.193 . 0 0 "[ . 1 . 2]" 1
425 1 13 THR H 1 13 THR HB . . 2.860 2.734 2.698 2.755 . 0 0 "[ . 1 . 2]" 1
426 1 13 THR H 1 14 TYR QB . . 5.480 5.310 5.300 5.320 . 0 0 "[ . 1 . 2]" 1
427 1 7 LYS QB 1 13 THR H . . 3.410 3.390 3.385 3.393 . 0 0 "[ . 1 . 2]" 1
428 1 7 LYS QG 1 13 THR H . . 5.500 5.520 5.506 5.526 0.026 17 0 "[ . 1 . 2]" 1
429 1 13 THR H 1 13 THR MG . . 3.920 3.751 3.746 3.759 . 0 0 "[ . 1 . 2]" 1
430 1 25 TRP HB2 1 25 TRP HE1 . . 4.970 4.757 4.754 4.759 . 0 0 "[ . 1 . 2]" 1
431 1 3 TRP HE1 1 17 ASN QD . . 3.700 2.819 2.782 2.966 . 0 0 "[ . 1 . 2]" 1
432 1 3 TRP HE1 1 17 ASN HA . . 5.300 5.091 5.010 5.139 . 0 0 "[ . 1 . 2]" 1
433 1 3 TRP HB2 1 3 TRP HE1 . . 4.900 4.853 4.837 4.862 . 0 0 "[ . 1 . 2]" 1
434 1 3 TRP HE1 1 17 ASN HB3 . . 5.500 5.448 5.299 5.503 0.003 7 0 "[ . 1 . 2]" 1
435 1 17 ASN HA 1 20 THR H . . 4.730 4.518 4.445 4.574 . 0 0 "[ . 1 . 2]" 1
436 1 18 THR HA 1 20 THR H . . 4.570 4.399 4.321 4.447 . 0 0 "[ . 1 . 2]" 1
437 1 18 THR MG 1 20 THR H . . 5.500 5.504 5.501 5.507 0.007 4 0 "[ . 1 . 2]" 1
438 1 20 THR H 1 21 LYS QG . . 4.320 4.253 4.171 4.322 0.002 9 0 "[ . 1 . 2]" 1
439 1 20 THR H 1 20 THR MG . . 2.720 2.512 2.419 2.599 . 0 0 "[ . 1 . 2]" 1
440 1 17 ASN HB2 1 20 THR H . . 4.720 4.222 4.144 4.307 . 0 0 "[ . 1 . 2]" 1
441 1 2 SER H 1 2 SER QB . . 3.080 2.853 2.494 3.100 0.020 16 0 "[ . 1 . 2]" 1
442 1 2 SER QB 1 3 TRP H . . 3.860 3.801 3.688 3.870 0.010 16 0 "[ . 1 . 2]" 1
443 1 2 SER QB 1 17 ASN QD . . 3.920 2.764 2.382 3.504 . 0 0 "[ . 1 . 2]" 1
444 1 2 SER QB 1 18 THR H . . 3.820 2.998 2.753 3.264 . 0 0 "[ . 1 . 2]" 1
445 1 2 SER QB 1 19 GLU H . . 3.550 2.965 2.596 3.556 0.006 17 0 "[ . 1 . 2]" 1
446 1 8 SER H 1 8 SER QB . . 2.850 2.064 2.051 2.083 . 0 0 "[ . 1 . 2]" 1
447 1 8 SER QB 1 10 ASP H . . 3.650 3.258 3.233 3.276 . 0 0 "[ . 1 . 2]" 1
448 1 8 SER QB 1 11 GLY H . . 4.080 4.011 3.908 4.090 0.010 4 0 "[ . 1 . 2]" 1
449 1 8 SER QB 1 12 ARG H . . 3.610 3.129 2.967 3.286 . 0 0 "[ . 1 . 2]" 1
450 1 25 TRP H 1 26 GLU QB . . 4.510 4.281 4.141 4.500 . 0 0 "[ . 1 . 2]" 1
451 1 26 GLU H 1 26 GLU QB . . 2.900 2.631 2.392 2.892 . 0 0 "[ . 1 . 2]" 1
452 1 26 GLU QB 1 27 LYS H . . 2.960 2.663 2.446 2.911 . 0 0 "[ . 1 . 2]" 1
453 1 27 LYS H 1 27 LYS QG . . 3.200 2.246 1.929 3.111 . 0 0 "[ . 1 . 2]" 1
454 1 27 LYS QG 1 29 ASP H . . 4.140 3.411 2.570 4.181 0.041 9 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 18
_Distance_constraint_stats_list.Viol_count 115
_Distance_constraint_stats_list.Viol_total 96.098
_Distance_constraint_stats_list.Viol_max 0.123
_Distance_constraint_stats_list.Viol_rms 0.0312
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0133
_Distance_constraint_stats_list.Viol_average_violations_only 0.0418
_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 THR 0.155 0.016 19 0 "[ . 1 . 2]"
1 6 HIS 0.803 0.050 13 0 "[ . 1 . 2]"
1 8 SER 3.762 0.123 4 0 "[ . 1 . 2]"
1 11 GLY 3.762 0.123 4 0 "[ . 1 . 2]"
1 14 TYR 0.803 0.050 13 0 "[ . 1 . 2]"
1 15 TYR 0.073 0.010 4 0 "[ . 1 . 2]"
1 16 TYR 0.155 0.016 19 0 "[ . 1 . 2]"
1 17 ASN 0.012 0.004 20 0 "[ . 1 . 2]"
1 20 THR 0.001 0.001 2 0 "[ . 1 . 2]"
1 22 GLN 0.011 0.004 20 0 "[ . 1 . 2]"
1 24 THR 0.073 0.010 4 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 THR H 1 16 TYR O . . 2.000 1.974 1.896 2.002 0.002 4 0 "[ . 1 . 2]" 2
2 1 4 THR N 1 16 TYR O . . 3.000 2.916 2.838 2.966 . 0 0 "[ . 1 . 2]" 2
3 1 6 HIS H 1 14 TYR O . . 2.000 2.039 2.019 2.050 0.050 13 0 "[ . 1 . 2]" 2
4 1 6 HIS N 1 14 TYR O . . 3.000 2.940 2.930 2.951 . 0 0 "[ . 1 . 2]" 2
5 1 6 HIS O 1 14 TYR H . . 2.000 1.992 1.961 2.006 0.006 12 0 "[ . 1 . 2]" 2
6 1 6 HIS O 1 14 TYR N . . 3.000 2.888 2.860 2.901 . 0 0 "[ . 1 . 2]" 2
7 1 15 TYR H 1 24 THR O . . 2.000 2.003 1.990 2.010 0.010 4 0 "[ . 1 . 2]" 2
8 1 15 TYR N 1 24 THR O . . 3.000 2.851 2.835 2.872 . 0 0 "[ . 1 . 2]" 2
9 1 4 THR O 1 16 TYR H . . 2.000 2.006 1.981 2.016 0.016 19 0 "[ . 1 . 2]" 2
10 1 4 THR O 1 16 TYR N . . 3.000 2.961 2.928 2.981 . 0 0 "[ . 1 . 2]" 2
11 1 17 ASN H 1 22 GLN O . . 2.000 1.990 1.948 2.004 0.004 20 0 "[ . 1 . 2]" 2
12 1 17 ASN N 1 22 GLN O . . 3.000 2.754 2.739 2.789 . 0 0 "[ . 1 . 2]" 2
13 1 15 TYR O 1 24 THR H . . 2.000 1.815 1.795 1.838 . 0 0 "[ . 1 . 2]" 2
14 1 15 TYR O 1 24 THR N . . 3.000 2.740 2.735 2.749 . 0 0 "[ . 1 . 2]" 2
15 1 8 SER O 1 11 GLY H . . 2.000 2.120 2.116 2.123 0.123 4 0 "[ . 1 . 2]" 2
16 1 8 SER O 1 11 GLY N . . 3.000 3.068 3.066 3.070 0.070 4 0 "[ . 1 . 2]" 2
17 1 17 ASN OD1 1 20 THR H . . 2.000 1.984 1.950 2.001 0.001 2 0 "[ . 1 . 2]" 2
18 1 17 ASN OD1 1 20 THR N . . 3.000 2.751 2.747 2.765 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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