NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
444167 |
2kgi   |
16210 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kgi
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 562
_Distance_constraint_stats_list.Viol_count 1094
_Distance_constraint_stats_list.Viol_total 20473.209
_Distance_constraint_stats_list.Viol_max 5.165
_Distance_constraint_stats_list.Viol_rms 0.4848
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0911
_Distance_constraint_stats_list.Viol_average_violations_only 0.9357
_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 VAL 2.309 0.201 8 0 "[ . 1 . 2]"
1 3 CYS 0.536 0.124 16 0 "[ . 1 . 2]"
1 4 ALA 0.701 0.124 16 0 "[ . 1 . 2]"
1 5 ALA 0.101 0.101 18 0 "[ . 1 . 2]"
1 6 GLN 0.708 0.201 3 0 "[ . 1 . 2]"
1 7 ASN 0.708 0.201 3 0 "[ . 1 . 2]"
1 8 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 GLN 0.122 0.083 5 0 "[ . 1 . 2]"
1 10 ARG 5.250 0.297 17 0 "[ . 1 . 2]"
1 11 PRO 2.221 0.201 8 0 "[ . 1 . 2]"
1 12 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 LYS 2.061 0.282 11 0 "[ . 1 . 2]"
1 14 ASP 0.203 0.180 2 0 "[ . 1 . 2]"
1 15 LYS 69.354 4.991 13 20 [****-*******+*******]
1 16 VAL 33.882 2.129 12 20 [******-****+********]
1 17 ASP 66.602 3.825 14 20 [******-******+******]
1 18 TRP 286.401 5.165 6 20 [*****+*********-****]
1 19 VAL 212.162 3.325 12 20 [***-*******+********]
1 20 GLN 4.018 0.221 16 0 "[ . 1 . 2]"
1 21 CYS 4.378 0.187 17 0 "[ . 1 . 2]"
1 22 ASP 0.073 0.035 9 0 "[ . 1 . 2]"
1 23 GLY 1.133 0.215 16 0 "[ . 1 . 2]"
1 24 GLY 1.691 0.199 17 0 "[ . 1 . 2]"
1 25 CYS 1.981 0.206 6 0 "[ . 1 . 2]"
1 26 ASP 2.658 0.187 17 0 "[ . 1 . 2]"
1 27 GLU 2.543 0.185 18 0 "[ . 1 . 2]"
1 28 TRP 47.207 1.724 14 20 [******-******+******]
1 29 PHE 6.296 0.837 4 4 "[ +. * - * . 2]"
1 30 HIS 9.193 0.329 16 0 "[ . 1 . 2]"
1 31 GLN 78.973 4.381 10 20 [*********+*********-]
1 32 VAL 0.515 0.213 2 0 "[ . 1 . 2]"
1 33 CYS 3.966 0.329 16 0 "[ . 1 . 2]"
1 34 VAL 4.775 0.837 4 4 "[ +. * - * . 2]"
1 35 GLY 0.532 0.213 2 0 "[ . 1 . 2]"
1 36 VAL 0.010 0.010 4 0 "[ . 1 . 2]"
1 37 SER 0.723 0.313 16 0 "[ . 1 . 2]"
1 38 PRO 0.192 0.058 16 0 "[ . 1 . 2]"
1 39 GLU 1.713 0.178 7 0 "[ . 1 . 2]"
1 40 MET 1.837 0.313 16 0 "[ . 1 . 2]"
1 41 ALA 0.190 0.109 16 0 "[ . 1 . 2]"
1 42 GLU 175.749 4.282 10 20 [****-****+**********]
1 43 ASN 2.815 0.220 12 0 "[ . 1 . 2]"
1 44 GLU 1.310 0.147 19 0 "[ . 1 . 2]"
1 45 ASP 0.816 0.160 16 0 "[ . 1 . 2]"
1 46 TYR 4.695 0.269 20 0 "[ . 1 . 2]"
1 47 ILE 1.273 0.182 14 0 "[ . 1 . 2]"
1 48 CYS 0.670 0.215 16 0 "[ . 1 . 2]"
1 49 ILE 1.907 0.220 16 0 "[ . 1 . 2]"
1 50 ASN 1.664 0.273 19 0 "[ . 1 . 2]"
1 51 CYS 3.034 0.273 19 0 "[ . 1 . 2]"
1 52 ALA 0.153 0.153 16 0 "[ . 1 . 2]"
2 2 ARG 511.331 4.381 10 20 [***-*****+**********]
2 3 THR 141.622 3.825 14 20 [*************+*****-]
2 5 GLN 250.935 5.165 6 20 [*****+-*************]
2 6 THR 69.098 4.991 13 20 [****-*******+*******]
2 7 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 8 ARG 4.194 0.873 16 4 "[ *. 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 2 VAL HA 1 10 ARG QG 0.000 . 4.080 3.257 2.449 3.669 . 0 0 "[ . 1 . 2]" 1
2 1 2 VAL HA 1 11 PRO HD2 0.000 . 4.080 4.167 3.787 4.281 0.201 8 0 "[ . 1 . 2]" 1
3 1 2 VAL HA 1 30 HIS HE1 0.000 . 3.610 2.553 2.342 2.932 . 0 0 "[ . 1 . 2]" 1
4 1 2 VAL HA 1 3 CYS H 0.000 . 3.610 2.268 2.218 2.360 . 0 0 "[ . 1 . 2]" 1
5 1 2 VAL HB 1 3 CYS H 0.000 . 3.760 3.755 3.628 3.818 0.058 4 0 "[ . 1 . 2]" 1
6 1 2 VAL MG1 1 3 CYS H 0.000 . 4.730 2.280 2.225 2.366 . 0 0 "[ . 1 . 2]" 1
7 1 2 VAL MG1 1 8 CYS HB2 0.000 . 5.170 4.328 3.749 4.420 . 0 0 "[ . 1 . 2]" 1
8 1 2 VAL MG1 1 8 CYS HB3 0.000 . 5.500 3.327 2.915 3.636 . 0 0 "[ . 1 . 2]" 1
9 1 3 CYS HA 1 18 TRP HH2 0.000 . 5.000 4.388 3.889 4.960 . 0 0 "[ . 1 . 2]" 1
10 1 3 CYS HA 1 18 TRP HZ3 0.000 . 4.130 3.167 2.598 3.846 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS HA 1 4 ALA H 0.000 . 4.120 2.565 2.508 2.817 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS HB3 1 18 TRP HZ3 0.000 . 4.530 3.756 3.153 4.537 0.007 8 0 "[ . 1 . 2]" 1
13 1 3 CYS HB3 1 30 HIS H 0.000 . 5.380 3.696 2.833 3.909 . 0 0 "[ . 1 . 2]" 1
14 1 3 CYS HB3 1 4 ALA H 0.000 . 3.820 3.787 3.596 3.944 0.124 16 0 "[ . 1 . 2]" 1
15 1 3 CYS HB2 1 18 TRP HZ3 0.000 . 4.540 3.531 3.001 4.311 . 0 0 "[ . 1 . 2]" 1
16 1 3 CYS HB2 1 28 TRP HA 0.000 . 5.330 4.816 4.636 5.119 . 0 0 "[ . 1 . 2]" 1
17 1 3 CYS HB2 1 28 TRP HB3 0.000 . 4.000 3.892 3.602 4.054 0.054 4 0 "[ . 1 . 2]" 1
18 1 3 CYS HB2 1 30 HIS H 0.000 . 4.380 3.841 3.459 4.132 . 0 0 "[ . 1 . 2]" 1
19 1 3 CYS HB2 1 4 ALA H 0.000 . 4.340 2.428 2.245 2.524 . 0 0 "[ . 1 . 2]" 1
20 1 3 CYS H 1 30 HIS HE1 0.000 . 4.280 2.738 2.471 2.946 . 0 0 "[ . 1 . 2]" 1
21 1 3 CYS H 1 8 CYS HB2 0.000 . 5.440 4.490 4.200 4.747 . 0 0 "[ . 1 . 2]" 1
22 1 3 CYS H 1 8 CYS HB3 0.000 . 5.270 4.226 4.005 4.454 . 0 0 "[ . 1 . 2]" 1
23 1 4 ALA HA 1 5 ALA H 0.000 . 4.910 2.604 2.071 2.781 . 0 0 "[ . 1 . 2]" 1
24 1 4 ALA MB 1 27 GLU HB3 0.000 . 4.610 2.559 2.182 2.950 . 0 0 "[ . 1 . 2]" 1
25 1 4 ALA MB 1 27 GLU HB2 0.000 . 4.560 3.252 2.418 3.835 . 0 0 "[ . 1 . 2]" 1
26 1 4 ALA MB 1 27 GLU HG3 0.000 . 5.500 4.278 2.230 4.616 . 0 0 "[ . 1 . 2]" 1
27 1 4 ALA MB 1 27 GLU HG2 0.000 . 5.500 3.949 3.393 4.433 . 0 0 "[ . 1 . 2]" 1
28 1 4 ALA MB 1 28 TRP H 0.000 . 4.810 3.922 3.150 4.071 . 0 0 "[ . 1 . 2]" 1
29 1 4 ALA MB 1 29 PHE QD 0.000 . 5.250 3.857 2.603 3.953 . 0 0 "[ . 1 . 2]" 1
30 1 4 ALA MB 1 5 ALA H 0.000 . 4.230 3.582 3.195 3.652 . 0 0 "[ . 1 . 2]" 1
31 1 4 ALA H 1 18 TRP HZ3 0.000 . 5.260 4.868 4.434 5.377 0.117 16 0 "[ . 1 . 2]" 1
32 1 4 ALA H 1 29 PHE HA 0.000 . 4.390 3.365 3.096 3.609 . 0 0 "[ . 1 . 2]" 1
33 1 4 ALA H 1 30 HIS H 0.000 . 5.500 5.463 4.958 5.554 0.054 18 0 "[ . 1 . 2]" 1
34 1 4 ALA H 1 4 ALA MB 0.000 . 3.430 2.455 2.254 2.536 . 0 0 "[ . 1 . 2]" 1
35 1 4 ALA H 1 5 ALA MB 0.000 . 5.450 4.501 4.074 4.584 . 0 0 "[ . 1 . 2]" 1
36 1 4 ALA H 1 5 ALA H 0.000 . 4.300 3.357 3.151 4.401 0.101 18 0 "[ . 1 . 2]" 1
37 1 5 ALA HA 1 29 PHE QD 0.000 . 4.670 3.465 2.885 4.247 . 0 0 "[ . 1 . 2]" 1
38 1 5 ALA HA 1 6 GLN H 0.000 . 3.820 2.189 2.053 2.441 . 0 0 "[ . 1 . 2]" 1
39 1 5 ALA MB 1 29 PHE QD 0.000 . 5.130 2.685 2.103 3.738 . 0 0 "[ . 1 . 2]" 1
40 1 5 ALA MB 1 33 CYS HB3 0.000 . 5.030 4.238 4.215 4.308 . 0 0 "[ . 1 . 2]" 1
41 1 5 ALA MB 1 33 CYS HB2 0.000 . 5.030 3.043 2.851 3.551 . 0 0 "[ . 1 . 2]" 1
42 1 5 ALA MB 1 34 VAL MG2 0.000 . 3.990 2.791 2.678 2.837 . 0 0 "[ . 1 . 2]" 1
43 1 5 ALA MB 1 6 GLN H 0.000 . 4.530 2.840 1.834 3.361 . 0 0 "[ . 1 . 2]" 1
44 1 5 ALA MB 1 7 ASN H 0.000 . 4.260 3.194 2.887 3.436 . 0 0 "[ . 1 . 2]" 1
45 1 5 ALA MB 1 8 CYS H 0.000 . 4.740 3.803 2.824 3.979 . 0 0 "[ . 1 . 2]" 1
46 1 5 ALA MB 1 8 CYS HA 0.000 . 4.750 3.449 2.977 3.721 . 0 0 "[ . 1 . 2]" 1
47 1 5 ALA MB 1 8 CYS HB3 0.000 . 5.380 3.538 3.304 3.730 . 0 0 "[ . 1 . 2]" 1
48 1 5 ALA H 1 29 PHE QD 0.000 . 5.530 3.724 3.075 5.007 . 0 0 "[ . 1 . 2]" 1
49 1 5 ALA H 1 5 ALA MB 0.000 . 3.300 2.410 2.289 2.898 . 0 0 "[ . 1 . 2]" 1
50 1 6 GLN HA 1 7 ASN HB2 0.000 . 5.240 5.258 5.147 5.441 0.201 3 0 "[ . 1 . 2]" 1
51 1 6 GLN HA 1 7 ASN H 0.000 . 4.250 3.522 3.337 3.587 . 0 0 "[ . 1 . 2]" 1
52 1 6 GLN HB2 1 7 ASN H 0.000 . 4.540 3.086 2.254 3.908 . 0 0 "[ . 1 . 2]" 1
53 1 6 GLN H 1 6 GLN HB2 0.000 . 4.140 2.579 2.337 2.989 . 0 0 "[ . 1 . 2]" 1
54 1 6 GLN H 1 6 GLN HG2 0.000 . 5.370 3.751 2.094 4.611 . 0 0 "[ . 1 . 2]" 1
55 1 6 GLN H 1 7 ASN H 0.000 . 4.640 3.061 2.206 3.212 . 0 0 "[ . 1 . 2]" 1
56 1 7 ASN HA 1 7 ASN HD21 0.000 . 4.600 3.865 2.882 4.475 . 0 0 "[ . 1 . 2]" 1
57 1 7 ASN HA 1 7 ASN HD22 0.000 . 5.500 4.381 3.895 4.701 . 0 0 "[ . 1 . 2]" 1
58 1 7 ASN HA 1 8 CYS H 0.000 . 3.970 2.471 2.201 3.088 . 0 0 "[ . 1 . 2]" 1
59 1 7 ASN H 1 7 ASN HB2 0.000 . 4.370 2.943 2.149 3.130 . 0 0 "[ . 1 . 2]" 1
60 1 7 ASN H 1 8 CYS H 0.000 . 4.630 3.297 1.863 3.802 . 0 0 "[ . 1 . 2]" 1
61 1 8 CYS HA 1 9 GLN H 0.000 . 3.360 1.978 1.839 2.141 . 0 0 "[ . 1 . 2]" 1
62 1 8 CYS HB2 1 9 GLN H 0.000 . 4.700 3.682 3.441 4.216 . 0 0 "[ . 1 . 2]" 1
63 1 8 CYS H 1 8 CYS HB2 0.000 . 3.880 2.869 2.487 3.004 . 0 0 "[ . 1 . 2]" 1
64 1 8 CYS H 1 8 CYS HB3 0.000 . 4.010 2.526 2.393 2.933 . 0 0 "[ . 1 . 2]" 1
65 1 9 GLN HA 1 9 GLN HG3 0.000 . 4.380 3.161 2.573 3.756 . 0 0 "[ . 1 . 2]" 1
66 1 9 GLN H 1 10 ARG H 0.000 . 4.860 4.542 4.062 4.683 . 0 0 "[ . 1 . 2]" 1
67 1 9 GLN H 1 9 GLN HB2 0.000 . 4.120 2.871 2.464 3.962 . 0 0 "[ . 1 . 2]" 1
68 1 9 GLN H 1 9 GLN HG3 0.000 . 4.770 3.293 2.700 4.761 . 0 0 "[ . 1 . 2]" 1
69 1 9 GLN H 1 9 GLN HG2 0.000 . 4.370 3.936 2.532 4.453 0.083 5 0 "[ . 1 . 2]" 1
70 1 10 ARG HA 1 10 ARG HG3 0.000 . 4.390 2.953 2.580 3.401 . 0 0 "[ . 1 . 2]" 1
71 1 10 ARG HA 1 11 PRO HD3 0.000 . 5.010 2.321 2.087 2.523 . 0 0 "[ . 1 . 2]" 1
72 1 10 ARG HA 1 11 PRO HD2 0.000 . 4.490 2.190 1.997 2.534 . 0 0 "[ . 1 . 2]" 1
73 1 10 ARG HA 1 11 PRO HG2 0.000 . 5.500 4.381 4.250 4.594 . 0 0 "[ . 1 . 2]" 1
74 1 10 ARG HB3 1 11 PRO HD3 0.000 . 5.500 4.661 4.317 5.024 . 0 0 "[ . 1 . 2]" 1
75 1 10 ARG HB2 1 10 ARG HD2 0.000 . 3.990 2.709 2.366 3.707 . 0 0 "[ . 1 . 2]" 1
76 1 10 ARG H 1 10 ARG HD2 0.000 . 5.500 4.411 2.186 5.054 . 0 0 "[ . 1 . 2]" 1
77 1 10 ARG H 1 10 ARG HG2 0.000 . 4.310 3.807 3.026 4.327 0.017 4 0 "[ . 1 . 2]" 1
78 1 10 ARG H 1 11 PRO HD3 0.000 . 4.970 4.106 3.627 4.359 . 0 0 "[ . 1 . 2]" 1
79 1 10 ARG H 1 11 PRO HD2 0.000 . 4.920 4.771 4.592 4.987 0.067 16 0 "[ . 1 . 2]" 1
80 1 10 ARG H 1 30 HIS HE1 0.000 . 5.500 5.751 5.683 5.797 0.297 17 0 "[ . 1 . 2]" 1
81 1 11 PRO HD3 1 30 HIS HE1 0.000 . 5.500 3.250 2.967 3.638 . 0 0 "[ . 1 . 2]" 1
82 1 11 PRO HD2 1 30 HIS HE1 0.000 . 5.500 3.040 2.855 3.251 . 0 0 "[ . 1 . 2]" 1
83 1 11 PRO HG3 1 30 HIS HE1 0.000 . 5.500 4.371 3.999 4.709 . 0 0 "[ . 1 . 2]" 1
84 1 11 PRO HG2 1 16 VAL QG 0.000 . 4.900 2.232 1.900 3.072 . 0 0 "[ . 1 . 2]" 1
85 1 12 CYS HA 1 16 VAL QG 0.000 . 4.340 3.082 2.388 3.416 . 0 0 "[ . 1 . 2]" 1
86 1 12 CYS HB2 1 13 LYS HA 0.000 . 5.460 4.842 4.608 5.159 . 0 0 "[ . 1 . 2]" 1
87 1 13 LYS HA 1 13 LYS HD2 0.000 . 4.770 4.586 4.223 4.766 . 0 0 "[ . 1 . 2]" 1
88 1 13 LYS HA 1 14 ASP H 0.000 . 4.720 2.666 2.504 2.944 . 0 0 "[ . 1 . 2]" 1
89 1 13 LYS HA 1 16 VAL QG 0.000 . 5.500 4.026 3.776 4.356 . 0 0 "[ . 1 . 2]" 1
90 1 13 LYS HB3 1 13 LYS HE2 0.000 . 3.890 3.793 2.978 4.172 0.282 11 0 "[ . 1 . 2]" 1
91 1 13 LYS HB3 1 14 ASP H 0.000 . 5.360 2.250 1.750 3.479 . 0 0 "[ . 1 . 2]" 1
92 1 13 LYS HD2 1 16 VAL QG 0.000 . 5.500 3.651 2.855 4.571 . 0 0 "[ . 1 . 2]" 1
93 1 13 LYS H 1 13 LYS HG2 0.000 . 5.480 3.738 3.224 4.586 . 0 0 "[ . 1 . 2]" 1
94 1 13 LYS H 1 16 VAL QG 0.000 . 5.010 2.326 2.003 3.075 . 0 0 "[ . 1 . 2]" 1
95 1 14 ASP HA 1 15 LYS H 0.000 . 4.350 3.569 3.362 3.684 . 0 0 "[ . 1 . 2]" 1
96 1 14 ASP HB3 1 15 LYS H 0.000 . 3.850 3.106 2.077 4.030 0.180 2 0 "[ . 1 . 2]" 1
97 1 14 ASP HB2 1 15 LYS H 0.000 . 4.650 2.581 1.964 3.692 . 0 0 "[ . 1 . 2]" 1
98 1 14 ASP H 1 15 LYS H 0.000 . 5.280 3.035 2.617 3.231 . 0 0 "[ . 1 . 2]" 1
99 1 15 LYS HA 1 16 VAL H 0.000 . 3.800 2.148 2.024 2.265 . 0 0 "[ . 1 . 2]" 1
100 1 15 LYS HB3 1 16 VAL H 0.000 . 5.180 3.412 2.968 4.064 . 0 0 "[ . 1 . 2]" 1
101 1 15 LYS HB2 1 16 VAL H 0.000 . 5.250 4.274 4.046 4.508 . 0 0 "[ . 1 . 2]" 1
102 1 15 LYS QE 2 6 THR HB 0.000 . 5.500 8.955 7.182 10.491 4.991 13 20 [****-*******+*******] 1
103 1 15 LYS H 1 15 LYS HB3 0.000 . 4.130 3.700 3.493 3.855 . 0 0 "[ . 1 . 2]" 1
104 1 15 LYS H 1 15 LYS QE 0.000 . 4.130 3.907 2.922 4.141 0.011 3 0 "[ . 1 . 2]" 1
105 1 15 LYS H 1 15 LYS HG3 0.000 . 4.990 3.234 2.095 4.248 . 0 0 "[ . 1 . 2]" 1
106 1 15 LYS H 1 16 VAL HA 0.000 . 5.150 4.857 4.324 5.177 0.027 9 0 "[ . 1 . 2]" 1
107 1 16 VAL HA 1 17 ASP H 0.000 . 3.170 2.293 2.082 2.487 . 0 0 "[ . 1 . 2]" 1
108 1 16 VAL HB 1 18 TRP HE1 0.000 . 5.200 4.418 4.157 4.606 . 0 0 "[ . 1 . 2]" 1
109 1 16 VAL QG 1 17 ASP H 0.000 . 4.350 3.317 3.199 3.433 . 0 0 "[ . 1 . 2]" 1
110 1 16 VAL QG 1 18 TRP HD1 0.000 . 5.500 3.427 3.143 4.001 . 0 0 "[ . 1 . 2]" 1
111 1 16 VAL QG 1 18 TRP HE1 0.000 . 5.060 2.077 1.919 2.263 . 0 0 "[ . 1 . 2]" 1
112 1 16 VAL QG 1 18 TRP HZ2 0.000 . 4.050 3.324 2.386 3.438 . 0 0 "[ . 1 . 2]" 1
113 1 16 VAL QG 2 5 GLN H 0.000 . 5.500 6.128 5.734 6.745 1.245 16 15 "[* **.* -** * **+****]" 1
114 1 16 VAL H 1 16 VAL HB 0.000 . 4.140 3.861 3.725 3.943 . 0 0 "[ . 1 . 2]" 1
115 1 16 VAL H 2 5 GLN H 0.000 . 5.500 6.564 6.009 7.629 2.129 12 20 [******-****+********] 1
116 1 17 ASP HA 1 18 TRP HD1 0.000 . 4.130 2.774 2.353 3.504 . 0 0 "[ . 1 . 2]" 1
117 1 17 ASP HA 1 18 TRP H 0.000 . 3.390 2.187 2.043 2.852 . 0 0 "[ . 1 . 2]" 1
118 1 17 ASP HA 2 3 THR H 0.000 . 5.500 8.813 8.471 9.325 3.825 14 20 [******-******+******] 1
119 1 17 ASP HA 2 5 GLN H 0.000 . 5.500 5.039 4.596 5.833 0.333 14 0 "[ . 1 . 2]" 1
120 1 17 ASP HB3 1 18 TRP H 0.000 . 4.700 2.802 2.333 3.389 . 0 0 "[ . 1 . 2]" 1
121 1 17 ASP HB3 1 31 GLN QE 0.000 . 5.150 3.415 3.142 3.751 . 0 0 "[ . 1 . 2]" 1
122 1 17 ASP HB2 1 18 TRP H 0.000 . 5.020 3.795 3.499 4.021 . 0 0 "[ . 1 . 2]" 1
123 1 17 ASP H 1 17 ASP HB2 0.000 . 3.880 2.549 2.424 2.710 . 0 0 "[ . 1 . 2]" 1
124 1 17 ASP H 1 18 TRP H 0.000 . 5.500 4.486 4.283 4.935 . 0 0 "[ . 1 . 2]" 1
125 1 18 TRP HA 1 18 TRP HE3 0.000 . 5.500 3.937 3.442 4.198 . 0 0 "[ . 1 . 2]" 1
126 1 18 TRP HA 1 19 VAL H 0.000 . 3.760 2.474 2.120 2.563 . 0 0 "[ . 1 . 2]" 1
127 1 18 TRP HA 1 28 TRP HE3 0.000 . 5.500 4.121 3.669 4.420 . 0 0 "[ . 1 . 2]" 1
128 1 18 TRP HA 1 30 HIS HA 0.000 . 4.090 2.234 1.993 2.660 . 0 0 "[ . 1 . 2]" 1
129 1 18 TRP HA 1 31 GLN HG3 0.000 . 5.130 4.728 3.774 5.243 0.113 14 0 "[ . 1 . 2]" 1
130 1 18 TRP HA 1 31 GLN H 0.000 . 4.040 3.425 3.102 3.879 . 0 0 "[ . 1 . 2]" 1
131 1 18 TRP QB 1 19 VAL H 0.000 . 4.260 2.517 1.966 2.678 . 0 0 "[ . 1 . 2]" 1
132 1 18 TRP QB 1 28 TRP HB3 0.000 . 3.850 2.797 2.500 3.300 . 0 0 "[ . 1 . 2]" 1
133 1 18 TRP QB 1 28 TRP HE3 0.000 . 5.370 2.113 1.925 2.357 . 0 0 "[ . 1 . 2]" 1
134 1 18 TRP QB 1 28 TRP HZ3 0.000 . 5.500 3.072 2.757 3.227 . 0 0 "[ . 1 . 2]" 1
135 1 18 TRP QB 1 29 PHE H 0.000 . 4.500 3.805 3.639 4.030 . 0 0 "[ . 1 . 2]" 1
136 1 18 TRP QB 2 3 THR H 0.000 . 5.050 6.289 6.010 6.507 1.457 15 20 [***-**********+*****] 1
137 1 18 TRP HD1 2 5 GLN QG 0.000 . 3.860 4.147 3.670 5.016 1.156 6 3 "[ * .+ 1 .- 2]" 1
138 1 18 TRP HD1 2 5 GLN H 0.000 . 5.270 4.292 3.437 4.695 . 0 0 "[ . 1 . 2]" 1
139 1 18 TRP HE1 2 5 GLN QG 0.000 . 4.530 5.183 4.609 5.828 1.298 13 11 "[ ******* 1* + .- * 2]" 1
140 1 18 TRP HE1 2 5 GLN H 0.000 . 5.500 5.698 4.994 5.965 0.465 6 0 "[ . 1 . 2]" 1
141 1 18 TRP HE3 1 19 VAL H 0.000 . 5.260 4.071 3.519 4.300 . 0 0 "[ . 1 . 2]" 1
142 1 18 TRP HE3 1 28 TRP HB3 0.000 . 4.570 1.847 1.767 1.991 . 0 0 "[ . 1 . 2]" 1
143 1 18 TRP HE3 1 28 TRP HB2 0.000 . 5.100 2.839 2.365 3.340 . 0 0 "[ . 1 . 2]" 1
144 1 18 TRP HE3 1 29 PHE HA 0.000 . 5.500 4.658 4.206 5.171 . 0 0 "[ . 1 . 2]" 1
145 1 18 TRP HE3 1 29 PHE H 0.000 . 5.500 4.045 3.649 4.318 . 0 0 "[ . 1 . 2]" 1
146 1 18 TRP HE3 2 5 GLN QG 0.000 . 5.500 8.488 7.907 9.389 3.889 6 20 [*****+*-************] 1
147 1 18 TRP HH2 2 5 GLN QG 0.000 . 4.880 9.468 8.995 10.045 5.165 6 20 [*****+*******-******] 1
148 1 18 TRP H 1 18 TRP HD1 0.000 . 3.830 2.651 2.372 3.371 . 0 0 "[ . 1 . 2]" 1
149 1 18 TRP H 1 19 VAL H 0.000 . 5.500 4.534 3.751 4.645 . 0 0 "[ . 1 . 2]" 1
150 1 18 TRP H 2 3 THR H 0.000 . 4.930 7.152 6.910 7.442 2.512 14 20 [******-******+******] 1
151 1 18 TRP H 1 31 GLN QE 0.000 . 5.440 3.722 3.002 4.062 . 0 0 "[ . 1 . 2]" 1
152 1 18 TRP HZ2 2 5 GLN QG 0.000 . 5.500 7.585 6.980 8.259 2.759 13 20 [************+-******] 1
153 1 19 VAL HA 1 20 GLN H 0.000 . 3.440 2.213 2.132 2.511 . 0 0 "[ . 1 . 2]" 1
154 1 19 VAL HA 1 28 TRP HE3 0.000 . 5.500 3.651 3.425 4.031 . 0 0 "[ . 1 . 2]" 1
155 1 19 VAL HA 1 28 TRP HZ3 0.000 . 4.280 3.306 2.961 3.672 . 0 0 "[ . 1 . 2]" 1
156 1 19 VAL HA 2 2 ARG HA 0.000 . 3.890 5.788 5.501 6.093 2.203 6 20 [*****+******-*******] 1
157 1 19 VAL HA 2 2 ARG QG 0.000 . 4.010 6.401 5.517 7.056 3.046 12 20 [***********+**-*****] 1
158 1 19 VAL HA 2 3 THR H 0.000 . 5.500 4.980 4.871 5.137 . 0 0 "[ . 1 . 2]" 1
159 1 19 VAL HB 1 20 GLN H 0.000 . 4.710 3.487 3.245 3.716 . 0 0 "[ . 1 . 2]" 1
160 1 19 VAL HB 2 2 ARG HA 0.000 . 5.330 8.114 7.758 8.520 3.190 6 20 [*****+******-*******] 1
161 1 19 VAL HB 2 2 ARG QG 0.000 . 5.500 8.136 7.409 8.825 3.325 12 20 [***********+*******-] 1
162 1 19 VAL HB 1 31 GLN QE 0.000 . 5.500 4.432 4.315 4.750 . 0 0 "[ . 1 . 2]" 1
163 1 19 VAL MG1 1 19 VAL MG2 0.000 . 3.120 2.080 2.053 2.109 . 0 0 "[ . 1 . 2]" 1
164 1 19 VAL QG 1 20 GLN H 0.000 . 3.920 2.470 2.008 2.664 . 0 0 "[ . 1 . 2]" 1
165 1 19 VAL QG 2 2 ARG HA 0.000 . 5.140 5.421 5.120 5.707 0.567 16 4 "[ *-.* 1 .+ 2]" 1
166 1 19 VAL QG 2 2 ARG QG 0.000 . 5.180 5.797 5.309 6.162 0.982 12 16 "[***********+-*.** 2]" 1
167 1 19 VAL QG 1 36 VAL MG2 0.000 . 4.200 1.819 1.618 2.053 . 0 0 "[ . 1 . 2]" 1
168 1 19 VAL QG 1 46 TYR HB3 0.000 . 4.290 2.604 2.356 2.851 . 0 0 "[ . 1 . 2]" 1
169 1 19 VAL QG 1 46 TYR HB2 0.000 . 4.830 3.425 3.071 3.721 . 0 0 "[ . 1 . 2]" 1
170 1 19 VAL QG 1 46 TYR HD2 0.000 . 4.310 2.221 2.041 2.422 . 0 0 "[ . 1 . 2]" 1
171 1 19 VAL QG 1 29 PHE HB3 0.000 . 5.310 4.153 3.705 4.522 . 0 0 "[ . 1 . 2]" 1
172 1 19 VAL QG 1 29 PHE HB2 0.000 . 4.520 2.843 2.507 3.241 . 0 0 "[ . 1 . 2]" 1
173 1 19 VAL QG 1 29 PHE QD 0.000 . 4.180 2.684 2.030 3.061 . 0 0 "[ . 1 . 2]" 1
174 1 19 VAL QG 1 29 PHE H 0.000 . 4.820 3.549 3.354 3.779 . 0 0 "[ . 1 . 2]" 1
175 1 19 VAL QG 1 31 GLN HA 0.000 . 4.040 2.318 2.084 2.487 . 0 0 "[ . 1 . 2]" 1
176 1 19 VAL QG 1 31 GLN QE 0.000 . 5.500 1.940 1.652 2.290 . 0 0 "[ . 1 . 2]" 1
177 1 19 VAL QG 1 31 GLN HG3 0.000 . 5.420 3.457 3.137 3.745 . 0 0 "[ . 1 . 2]" 1
178 1 19 VAL QG 1 31 GLN HG2 0.000 . 5.150 2.111 1.772 2.453 . 0 0 "[ . 1 . 2]" 1
179 1 19 VAL QG 1 31 GLN H 0.000 . 5.020 2.991 2.720 3.470 . 0 0 "[ . 1 . 2]" 1
180 1 19 VAL QG 1 36 VAL MG1 0.000 . 4.260 2.343 1.943 2.591 . 0 0 "[ . 1 . 2]" 1
181 1 19 VAL QG 1 41 ALA MB 0.000 . 4.300 1.916 1.819 2.081 . 0 0 "[ . 1 . 2]" 1
182 1 19 VAL QG 1 46 TYR HE2 0.000 . 5.500 3.321 3.122 3.518 . 0 0 "[ . 1 . 2]" 1
183 1 19 VAL H 1 19 VAL QG 0.000 . 3.890 2.465 2.375 2.592 . 0 0 "[ . 1 . 2]" 1
184 1 19 VAL H 1 20 GLN H 0.000 . 5.500 4.131 4.046 4.686 . 0 0 "[ . 1 . 2]" 1
185 1 19 VAL H 1 28 TRP HE3 0.000 . 4.700 2.697 2.312 2.948 . 0 0 "[ . 1 . 2]" 1
186 1 19 VAL H 1 28 TRP HZ3 0.000 . 5.500 4.200 3.754 4.570 . 0 0 "[ . 1 . 2]" 1
187 1 19 VAL H 1 29 PHE HB2 0.000 . 5.500 3.779 3.244 4.495 . 0 0 "[ . 1 . 2]" 1
188 1 19 VAL H 1 29 PHE H 0.000 . 4.660 2.437 2.237 2.886 . 0 0 "[ . 1 . 2]" 1
189 1 19 VAL H 1 30 HIS HA 0.000 . 5.270 3.770 3.473 4.244 . 0 0 "[ . 1 . 2]" 1
190 1 19 VAL H 1 31 GLN H 0.000 . 5.480 4.700 4.524 5.065 . 0 0 "[ . 1 . 2]" 1
191 1 20 GLN HA 1 21 CYS H 0.000 . 3.860 2.260 2.147 2.362 . 0 0 "[ . 1 . 2]" 1
192 1 20 GLN HA 1 28 TRP HE3 0.000 . 5.500 3.712 3.507 3.931 . 0 0 "[ . 1 . 2]" 1
193 1 20 GLN HA 1 29 PHE QD 0.000 . 5.500 4.256 3.965 4.715 . 0 0 "[ . 1 . 2]" 1
194 1 20 GLN HA 1 29 PHE H 0.000 . 5.080 3.526 3.235 3.880 . 0 0 "[ . 1 . 2]" 1
195 1 20 GLN HB3 1 21 CYS H 0.000 . 5.500 3.624 3.332 4.133 . 0 0 "[ . 1 . 2]" 1
196 1 20 GLN HB3 1 28 TRP HE3 0.000 . 5.500 5.279 4.887 5.528 0.028 12 0 "[ . 1 . 2]" 1
197 1 20 GLN HB3 1 28 TRP HH2 0.000 . 5.500 4.942 4.172 5.212 . 0 0 "[ . 1 . 2]" 1
198 1 20 GLN HB3 1 28 TRP HZ2 0.000 . 5.490 5.223 4.710 5.562 0.072 16 0 "[ . 1 . 2]" 1
199 1 20 GLN HB3 1 28 TRP HZ3 0.000 . 5.250 4.966 4.238 5.271 0.021 14 0 "[ . 1 . 2]" 1
200 1 20 GLN HB2 1 21 CYS H 0.000 . 5.500 4.382 4.200 4.492 . 0 0 "[ . 1 . 2]" 1
201 1 20 GLN HB2 1 28 TRP HZ2 0.000 . 5.500 4.035 3.526 4.610 . 0 0 "[ . 1 . 2]" 1
202 1 20 GLN HE21 1 26 ASP HB2 0.000 . 5.300 4.173 2.448 5.418 0.118 6 0 "[ . 1 . 2]" 1
203 1 20 GLN HE21 1 28 TRP HE1 0.000 . 4.560 3.708 2.498 4.269 . 0 0 "[ . 1 . 2]" 1
204 1 20 GLN HE21 1 28 TRP HD1 0.000 . 4.560 4.139 2.984 4.574 0.014 5 0 "[ . 1 . 2]" 1
205 1 20 GLN HE22 1 26 ASP HA 0.000 . 4.520 4.183 2.948 4.633 0.113 2 0 "[ . 1 . 2]" 1
206 1 20 GLN HE22 1 26 ASP HB2 0.000 . 5.020 4.416 3.244 5.035 0.015 8 0 "[ . 1 . 2]" 1
207 1 20 GLN HE22 1 28 TRP HE1 0.000 . 4.710 3.834 3.040 4.455 . 0 0 "[ . 1 . 2]" 1
208 1 20 GLN HE22 1 28 TRP HD1 0.000 . 4.910 4.785 3.882 5.055 0.145 2 0 "[ . 1 . 2]" 1
209 1 20 GLN HE22 1 20 GLN HG3 0.000 . 4.180 3.681 3.415 3.741 . 0 0 "[ . 1 . 2]" 1
210 1 20 GLN HG3 1 21 CYS H 0.000 . 4.470 3.826 2.662 4.641 0.171 10 0 "[ . 1 . 2]" 1
211 1 20 GLN HG3 1 28 TRP HE1 0.000 . 5.480 4.000 3.528 4.760 . 0 0 "[ . 1 . 2]" 1
212 1 20 GLN HG3 1 28 TRP HE3 0.000 . 5.500 4.405 3.597 5.524 0.024 8 0 "[ . 1 . 2]" 1
213 1 20 GLN HG3 1 28 TRP HZ2 0.000 . 5.500 4.196 3.466 5.065 . 0 0 "[ . 1 . 2]" 1
214 1 20 GLN HG2 1 21 CYS H 0.000 . 4.680 3.147 2.460 4.336 . 0 0 "[ . 1 . 2]" 1
215 1 20 GLN HG2 1 28 TRP HZ2 0.000 . 5.500 4.942 3.036 5.564 0.064 1 0 "[ . 1 . 2]" 1
216 1 20 GLN H 1 20 GLN HB2 0.000 . 4.210 2.482 2.216 2.931 . 0 0 "[ . 1 . 2]" 1
217 1 20 GLN H 1 21 CYS H 0.000 . 5.500 4.526 4.088 4.664 . 0 0 "[ . 1 . 2]" 1
218 1 20 GLN H 1 28 TRP HZ3 0.000 . 4.940 3.389 2.997 4.103 . 0 0 "[ . 1 . 2]" 1
219 1 20 GLN H 1 28 TRP HE3 0.000 . 5.140 3.794 3.604 4.330 . 0 0 "[ . 1 . 2]" 1
220 1 20 GLN H 2 2 ARG HA 0.000 . 5.170 4.941 4.678 5.391 0.221 16 0 "[ . 1 . 2]" 1
221 1 21 CYS HA 1 22 ASP H 0.000 . 3.470 2.187 2.145 2.249 . 0 0 "[ . 1 . 2]" 1
222 1 21 CYS HA 1 23 GLY H 0.000 . 5.240 3.733 3.554 4.295 . 0 0 "[ . 1 . 2]" 1
223 1 21 CYS HA 1 29 PHE HZ 0.000 . 5.500 4.038 2.157 5.233 . 0 0 "[ . 1 . 2]" 1
224 1 21 CYS HA 1 46 TYR HD2 0.000 . 3.960 3.446 3.161 3.743 . 0 0 "[ . 1 . 2]" 1
225 1 21 CYS HA 1 47 ILE HA 0.000 . 5.000 3.633 3.265 4.173 . 0 0 "[ . 1 . 2]" 1
226 1 21 CYS HA 1 48 CYS H 0.000 . 5.400 3.955 3.602 4.451 . 0 0 "[ . 1 . 2]" 1
227 1 21 CYS HB3 1 27 GLU H 0.000 . 5.060 3.144 2.482 4.683 . 0 0 "[ . 1 . 2]" 1
228 1 21 CYS HB3 1 29 PHE HZ 0.000 . 4.220 3.383 2.974 3.715 . 0 0 "[ . 1 . 2]" 1
229 1 21 CYS HB3 1 48 CYS H 0.000 . 4.810 4.184 2.357 4.690 . 0 0 "[ . 1 . 2]" 1
230 1 21 CYS HB3 1 48 CYS HB3 0.000 . 4.810 4.229 2.005 4.873 0.063 17 0 "[ . 1 . 2]" 1
231 1 21 CYS HB2 1 25 CYS H 0.000 . 4.920 4.886 4.616 5.042 0.122 11 0 "[ . 1 . 2]" 1
232 1 21 CYS HB2 1 26 ASP H 0.000 . 4.490 4.310 3.259 4.584 0.094 12 0 "[ . 1 . 2]" 1
233 1 21 CYS HB2 1 26 ASP HA 0.000 . 4.490 4.382 3.510 4.677 0.187 17 0 "[ . 1 . 2]" 1
234 1 21 CYS HB2 1 27 GLU H 0.000 . 4.240 3.641 3.249 4.425 0.185 18 0 "[ . 1 . 2]" 1
235 1 21 CYS HB2 1 29 PHE HE2 0.000 . 4.910 2.356 1.831 3.973 . 0 0 "[ . 1 . 2]" 1
236 1 21 CYS HB2 1 29 PHE HZ 0.000 . 4.060 2.361 1.737 4.099 0.039 20 0 "[ . 1 . 2]" 1
237 1 21 CYS HB2 1 47 ILE HA 0.000 . 4.560 4.391 3.070 4.742 0.182 14 0 "[ . 1 . 2]" 1
238 1 21 CYS HB2 1 48 CYS HB3 0.000 . 4.560 3.180 2.580 3.507 . 0 0 "[ . 1 . 2]" 1
239 1 21 CYS H 1 21 CYS HB3 0.000 . 3.860 2.597 2.425 3.035 . 0 0 "[ . 1 . 2]" 1
240 1 21 CYS H 1 21 CYS HB2 0.000 . 3.820 2.559 2.111 3.419 . 0 0 "[ . 1 . 2]" 1
241 1 21 CYS H 1 26 ASP HA 0.000 . 4.770 3.463 2.780 3.831 . 0 0 "[ . 1 . 2]" 1
242 1 21 CYS H 1 27 GLU H 0.000 . 5.270 3.351 2.961 3.966 . 0 0 "[ . 1 . 2]" 1
243 1 21 CYS H 1 29 PHE QD 0.000 . 4.700 4.333 4.233 4.504 . 0 0 "[ . 1 . 2]" 1
244 1 21 CYS H 1 29 PHE H 0.000 . 5.500 4.839 4.390 5.069 . 0 0 "[ . 1 . 2]" 1
245 1 21 CYS H 1 29 PHE HZ 0.000 . 4.500 3.818 2.829 4.343 . 0 0 "[ . 1 . 2]" 1
246 1 22 ASP HA 1 23 GLY H 0.000 . 5.300 3.125 2.928 3.727 . 0 0 "[ . 1 . 2]" 1
247 1 22 ASP HB3 1 45 ASP HB2 0.000 . 5.500 4.474 2.692 5.345 . 0 0 "[ . 1 . 2]" 1
248 1 22 ASP HB3 1 47 ILE MD 0.000 . 4.850 3.817 3.181 4.082 . 0 0 "[ . 1 . 2]" 1
249 1 22 ASP HB2 1 23 GLY H 0.000 . 5.500 3.944 3.692 4.313 . 0 0 "[ . 1 . 2]" 1
250 1 22 ASP HB2 1 45 ASP HB2 0.000 . 5.040 3.658 2.006 4.338 . 0 0 "[ . 1 . 2]" 1
251 1 22 ASP HB2 1 46 TYR H 0.000 . 4.480 3.023 2.744 3.349 . 0 0 "[ . 1 . 2]" 1
252 1 22 ASP HB2 1 47 ILE MD 0.000 . 4.090 2.854 2.110 3.308 . 0 0 "[ . 1 . 2]" 1
253 1 22 ASP H 1 22 ASP HB2 0.000 . 4.070 2.501 2.360 2.591 . 0 0 "[ . 1 . 2]" 1
254 1 22 ASP H 1 23 GLY H 0.000 . 4.170 2.672 2.377 3.419 . 0 0 "[ . 1 . 2]" 1
255 1 22 ASP H 1 46 TYR HD2 0.000 . 5.010 4.821 4.474 5.045 0.035 9 0 "[ . 1 . 2]" 1
256 1 22 ASP H 1 46 TYR H 0.000 . 5.330 3.365 3.149 3.580 . 0 0 "[ . 1 . 2]" 1
257 1 22 ASP H 1 47 ILE H 0.000 . 5.040 4.620 4.403 4.897 . 0 0 "[ . 1 . 2]" 1
258 1 22 ASP H 1 47 ILE HA 0.000 . 5.040 3.198 2.808 3.494 . 0 0 "[ . 1 . 2]" 1
259 1 22 ASP H 1 47 ILE MD 0.000 . 5.020 3.299 2.717 4.213 . 0 0 "[ . 1 . 2]" 1
260 1 22 ASP H 1 47 ILE QG 0.000 . 5.020 4.003 2.774 4.627 . 0 0 "[ . 1 . 2]" 1
261 1 22 ASP H 1 48 CYS H 0.000 . 5.020 4.512 4.213 4.786 . 0 0 "[ . 1 . 2]" 1
262 1 23 GLY HA3 1 24 GLY H 0.000 . 5.150 2.987 1.827 3.387 . 0 0 "[ . 1 . 2]" 1
263 1 23 GLY HA3 1 47 ILE MD 0.000 . 4.640 2.719 1.691 3.931 . 0 0 "[ . 1 . 2]" 1
264 1 23 GLY HA3 1 47 ILE MG 0.000 . 4.380 2.629 1.887 3.670 . 0 0 "[ . 1 . 2]" 1
265 1 23 GLY HA3 1 48 CYS H 0.000 . 4.530 4.413 3.987 4.745 0.215 16 0 "[ . 1 . 2]" 1
266 1 23 GLY HA3 1 51 CYS HB2 0.000 . 5.040 3.226 2.440 4.991 . 0 0 "[ . 1 . 2]" 1
267 1 23 GLY HA3 1 51 CYS HB3 0.000 . 4.590 2.849 2.026 4.604 0.014 16 0 "[ . 1 . 2]" 1
268 1 23 GLY H 1 24 GLY H 0.000 . 4.120 2.942 1.824 4.213 0.093 12 0 "[ . 1 . 2]" 1
269 1 23 GLY H 1 26 ASP H 0.000 . 4.720 4.078 3.675 4.799 0.079 11 0 "[ . 1 . 2]" 1
270 1 23 GLY H 1 47 ILE HA 0.000 . 5.070 3.516 2.714 4.191 . 0 0 "[ . 1 . 2]" 1
271 1 23 GLY H 1 47 ILE MD 0.000 . 4.710 3.441 2.802 4.009 . 0 0 "[ . 1 . 2]" 1
272 1 23 GLY H 1 48 CYS H 0.000 . 5.500 4.313 3.826 4.853 . 0 0 "[ . 1 . 2]" 1
273 1 24 GLY HA3 1 25 CYS H 0.000 . 4.660 2.926 2.393 3.352 . 0 0 "[ . 1 . 2]" 1
274 1 24 GLY H 1 25 CYS H 0.000 . 3.800 2.728 2.335 3.075 . 0 0 "[ . 1 . 2]" 1
275 1 24 GLY H 1 26 ASP H 0.000 . 4.360 3.625 2.788 4.424 0.064 11 0 "[ . 1 . 2]" 1
276 1 24 GLY H 1 51 CYS HB3 0.000 . 4.360 3.947 2.774 4.559 0.199 17 0 "[ . 1 . 2]" 1
277 1 25 CYS HB3 1 26 ASP H 0.000 . 4.430 4.120 3.443 4.543 0.113 16 0 "[ . 1 . 2]" 1
278 1 25 CYS HB3 1 27 GLU H 0.000 . 5.150 4.584 3.132 5.137 . 0 0 "[ . 1 . 2]" 1
279 1 25 CYS HB3 1 50 ASN HB3 0.000 . 5.150 4.376 3.223 5.134 . 0 0 "[ . 1 . 2]" 1
280 1 25 CYS H 1 25 CYS HB3 0.000 . 3.540 2.761 2.510 3.568 0.028 17 0 "[ . 1 . 2]" 1
281 1 25 CYS H 1 25 CYS HB2 0.000 . 3.960 3.624 2.539 3.820 . 0 0 "[ . 1 . 2]" 1
282 1 25 CYS H 1 26 ASP H 0.000 . 3.830 2.624 2.175 3.352 . 0 0 "[ . 1 . 2]" 1
283 1 25 CYS H 1 51 CYS HB3 0.000 . 3.830 3.876 3.541 4.036 0.206 6 0 "[ . 1 . 2]" 1
284 1 26 ASP HA 1 27 GLU H 0.000 . 3.900 2.811 2.374 2.992 . 0 0 "[ . 1 . 2]" 1
285 1 26 ASP H 1 27 GLU H 0.000 . 4.090 2.955 2.061 3.315 . 0 0 "[ . 1 . 2]" 1
286 1 27 GLU HA 1 28 TRP HD1 0.000 . 5.500 3.847 3.338 4.525 . 0 0 "[ . 1 . 2]" 1
287 1 27 GLU HA 1 28 TRP H 0.000 . 3.320 2.387 2.142 2.828 . 0 0 "[ . 1 . 2]" 1
288 1 27 GLU HB3 1 28 TRP H 0.000 . 4.580 2.378 1.939 3.099 . 0 0 "[ . 1 . 2]" 1
289 1 27 GLU HB2 1 28 TRP H 0.000 . 4.010 3.622 3.282 4.018 0.008 17 0 "[ . 1 . 2]" 1
290 1 27 GLU HG2 1 28 TRP H 0.000 . 5.180 3.926 3.451 4.704 . 0 0 "[ . 1 . 2]" 1
291 1 27 GLU H 1 27 GLU HB3 0.000 . 3.590 3.669 3.568 3.752 0.162 18 0 "[ . 1 . 2]" 1
292 1 27 GLU H 1 27 GLU HB2 0.000 . 4.370 2.514 2.352 2.640 . 0 0 "[ . 1 . 2]" 1
293 1 27 GLU H 1 27 GLU HG3 0.000 . 5.230 2.935 2.179 4.088 . 0 0 "[ . 1 . 2]" 1
294 1 27 GLU H 1 27 GLU HG2 0.000 . 4.140 3.831 2.884 4.131 . 0 0 "[ . 1 . 2]" 1
295 1 27 GLU H 1 28 TRP H 0.000 . 5.340 4.463 4.263 4.572 . 0 0 "[ . 1 . 2]" 1
296 1 27 GLU H 1 29 PHE HZ 0.000 . 4.800 4.261 3.595 4.955 0.155 4 0 "[ . 1 . 2]" 1
297 1 28 TRP HA 1 28 TRP HE3 0.000 . 4.220 3.087 2.695 3.368 . 0 0 "[ . 1 . 2]" 1
298 1 28 TRP HA 1 29 PHE H 0.000 . 3.740 2.073 2.028 2.219 . 0 0 "[ . 1 . 2]" 1
299 1 28 TRP HB3 1 29 PHE H 0.000 . 4.650 2.961 2.781 3.250 . 0 0 "[ . 1 . 2]" 1
300 1 28 TRP HE3 1 29 PHE H 0.000 . 4.640 3.400 3.119 3.645 . 0 0 "[ . 1 . 2]" 1
301 1 28 TRP HH2 2 2 ARG H 0.000 . 5.500 5.590 5.126 6.456 0.956 14 3 "[ . 1- +.* 2]" 1
302 1 28 TRP HH2 2 3 THR H 0.000 . 5.130 4.333 3.936 5.007 . 0 0 "[ . 1 . 2]" 1
303 1 28 TRP H 1 28 TRP HB2 0.000 . 3.810 2.473 2.319 2.636 . 0 0 "[ . 1 . 2]" 1
304 1 28 TRP H 1 28 TRP HD1 0.000 . 4.510 3.084 2.795 3.348 . 0 0 "[ . 1 . 2]" 1
305 1 28 TRP H 1 29 PHE H 0.000 . 5.500 4.389 4.231 4.560 . 0 0 "[ . 1 . 2]" 1
306 1 28 TRP HZ3 2 2 ARG HA 0.000 . 3.870 5.215 4.829 5.594 1.724 14 20 [******-******+******] 1
307 1 28 TRP HZ3 2 2 ARG QG 0.000 . 4.850 5.229 3.614 6.209 1.359 16 14 "[* * . -****** .+****]" 1
308 1 28 TRP HZ3 2 3 THR H 0.000 . 4.730 4.304 3.965 4.836 0.106 14 0 "[ . 1 . 2]" 1
309 1 29 PHE HA 1 30 HIS H 0.000 . 4.170 2.429 2.215 2.700 . 0 0 "[ . 1 . 2]" 1
310 1 29 PHE HB3 1 30 HIS H 0.000 . 4.260 2.489 2.184 3.321 . 0 0 "[ . 1 . 2]" 1
311 1 29 PHE HB3 1 34 VAL MG1 0.000 . 4.740 2.891 2.465 3.712 . 0 0 "[ . 1 . 2]" 1
312 1 29 PHE HB3 1 34 VAL MG2 0.000 . 4.320 3.286 2.995 3.604 . 0 0 "[ . 1 . 2]" 1
313 1 29 PHE HB2 1 34 VAL MG2 0.000 . 5.070 3.522 3.158 3.970 . 0 0 "[ . 1 . 2]" 1
314 1 29 PHE QD 1 30 HIS H 0.000 . 5.330 4.167 3.996 4.858 . 0 0 "[ . 1 . 2]" 1
315 1 29 PHE QD 1 34 VAL MG1 0.000 . 4.350 2.428 1.836 2.853 . 0 0 "[ . 1 . 2]" 1
316 1 29 PHE QD 1 46 TYR HE2 0.000 . 4.600 3.282 2.699 3.986 . 0 0 "[ . 1 . 2]" 1
317 1 29 PHE HE2 1 34 VAL HB 0.000 . 5.500 5.738 5.546 6.337 0.837 4 4 "[ +. * - * . 2]" 1
318 1 29 PHE HE2 1 34 VAL MG2 0.000 . 5.500 3.897 3.517 4.617 . 0 0 "[ . 1 . 2]" 1
319 1 29 PHE HE2 1 48 CYS HB3 0.000 . 5.500 2.732 2.432 3.781 . 0 0 "[ . 1 . 2]" 1
320 1 29 PHE HE2 1 48 CYS H 0.000 . 5.500 4.228 3.647 4.774 . 0 0 "[ . 1 . 2]" 1
321 1 29 PHE H 1 29 PHE HB2 0.000 . 4.200 2.985 2.653 3.573 . 0 0 "[ . 1 . 2]" 1
322 1 29 PHE H 1 29 PHE QD 0.000 . 3.740 3.039 2.737 3.217 . 0 0 "[ . 1 . 2]" 1
323 1 29 PHE HZ 1 34 VAL MG2 0.000 . 5.500 4.098 3.749 4.593 . 0 0 "[ . 1 . 2]" 1
324 1 29 PHE HZ 1 46 TYR HE2 0.000 . 4.930 4.753 3.678 5.173 0.243 5 0 "[ . 1 . 2]" 1
325 1 29 PHE HZ 1 48 CYS HA 0.000 . 5.490 4.632 4.047 5.050 . 0 0 "[ . 1 . 2]" 1
326 1 29 PHE HZ 1 48 CYS H 0.000 . 5.500 3.923 3.066 4.541 . 0 0 "[ . 1 . 2]" 1
327 1 30 HIS HA 1 31 GLN H 0.000 . 3.750 2.270 2.223 2.375 . 0 0 "[ . 1 . 2]" 1
328 1 30 HIS HA 1 32 VAL H 0.000 . 5.170 4.387 4.275 4.671 . 0 0 "[ . 1 . 2]" 1
329 1 30 HIS HB3 1 31 GLN H 0.000 . 3.630 2.941 2.325 3.146 . 0 0 "[ . 1 . 2]" 1
330 1 30 HIS HB3 1 32 VAL MG1 0.000 . 5.230 4.365 4.226 4.426 . 0 0 "[ . 1 . 2]" 1
331 1 30 HIS HB3 1 33 CYS HB3 0.000 . 5.020 4.200 3.297 4.450 . 0 0 "[ . 1 . 2]" 1
332 1 30 HIS HB3 1 33 CYS H 0.000 . 3.930 3.373 2.833 3.636 . 0 0 "[ . 1 . 2]" 1
333 1 30 HIS HB2 1 31 GLN H 0.000 . 4.400 3.900 3.285 4.119 . 0 0 "[ . 1 . 2]" 1
334 1 30 HIS HB2 1 32 VAL MG2 0.000 . 4.720 3.114 2.927 3.543 . 0 0 "[ . 1 . 2]" 1
335 1 30 HIS HB2 1 32 VAL H 0.000 . 4.990 3.737 3.579 3.969 . 0 0 "[ . 1 . 2]" 1
336 1 30 HIS HB2 1 33 CYS H 0.000 . 4.090 2.555 2.428 2.702 . 0 0 "[ . 1 . 2]" 1
337 1 30 HIS HB2 1 34 VAL H 0.000 . 5.030 4.223 3.733 4.466 . 0 0 "[ . 1 . 2]" 1
338 1 30 HIS H 1 30 HIS HB2 0.000 . 4.170 2.591 2.409 2.694 . 0 0 "[ . 1 . 2]" 1
339 1 30 HIS H 1 33 CYS HB3 0.000 . 4.170 4.366 4.292 4.499 0.329 16 0 "[ . 1 . 2]" 1
340 1 30 HIS H 1 33 CYS HB2 0.000 . 4.950 4.611 4.469 4.983 0.033 4 0 "[ . 1 . 2]" 1
341 1 30 HIS H 1 33 CYS H 0.000 . 5.500 4.001 3.850 4.632 . 0 0 "[ . 1 . 2]" 1
342 1 30 HIS H 1 34 VAL H 0.000 . 5.500 4.213 3.898 4.837 . 0 0 "[ . 1 . 2]" 1
343 1 31 GLN HA 1 31 GLN HG2 0.000 . 4.040 2.471 2.324 2.608 . 0 0 "[ . 1 . 2]" 1
344 1 31 GLN HA 1 32 VAL H 0.000 . 5.180 3.581 3.481 3.663 . 0 0 "[ . 1 . 2]" 1
345 1 31 GLN HA 1 34 VAL MG1 0.000 . 3.780 2.769 2.683 2.849 . 0 0 "[ . 1 . 2]" 1
346 1 31 GLN HA 1 34 VAL H 0.000 . 5.310 4.100 3.814 4.541 . 0 0 "[ . 1 . 2]" 1
347 1 31 GLN HA 1 36 VAL MG2 0.000 . 4.780 2.474 2.223 2.784 . 0 0 "[ . 1 . 2]" 1
348 1 31 GLN HA 1 36 VAL H 0.000 . 5.120 3.413 3.160 3.863 . 0 0 "[ . 1 . 2]" 1
349 1 31 GLN HB3 1 32 VAL H 0.000 . 5.050 3.642 3.338 3.988 . 0 0 "[ . 1 . 2]" 1
350 1 31 GLN HB3 1 36 VAL MG2 0.000 . 4.570 3.811 3.707 3.868 . 0 0 "[ . 1 . 2]" 1
351 1 31 GLN HB2 1 32 VAL H 0.000 . 4.730 2.466 2.154 2.865 . 0 0 "[ . 1 . 2]" 1
352 1 31 GLN QE 2 2 ARG QG 0.000 . 4.010 7.758 6.980 8.391 4.381 10 20 [****-****+**********] 1
353 1 31 GLN QE 2 3 THR H 0.000 . 5.500 5.689 5.461 6.003 0.503 20 1 "[ . 1 . +]" 1
354 1 31 GLN QE 1 41 ALA MB 0.000 . 4.250 2.265 1.956 2.748 . 0 0 "[ . 1 . 2]" 1
355 1 31 GLN HG2 1 34 VAL MG1 0.000 . 5.310 4.545 4.455 4.625 . 0 0 "[ . 1 . 2]" 1
356 1 31 GLN H 1 31 GLN HB2 0.000 . 4.070 2.648 2.418 2.762 . 0 0 "[ . 1 . 2]" 1
357 1 31 GLN H 1 31 GLN HG3 0.000 . 3.930 2.736 2.277 2.986 . 0 0 "[ . 1 . 2]" 1
358 1 31 GLN H 1 32 VAL MG2 0.000 . 5.500 4.062 3.453 4.336 . 0 0 "[ . 1 . 2]" 1
359 1 31 GLN H 1 32 VAL H 0.000 . 4.640 2.925 2.487 3.094 . 0 0 "[ . 1 . 2]" 1
360 1 31 GLN H 1 36 VAL MG1 0.000 . 6.000 5.095 4.964 5.173 . 0 0 "[ . 1 . 2]" 1
361 1 31 GLN H 1 36 VAL MG2 0.000 . 6.000 4.693 4.398 5.083 . 0 0 "[ . 1 . 2]" 1
362 1 32 VAL HA 1 33 CYS H 0.000 . 4.090 3.546 3.500 3.617 . 0 0 "[ . 1 . 2]" 1
363 1 32 VAL HA 1 35 GLY H 0.000 . 4.550 3.876 3.620 4.070 . 0 0 "[ . 1 . 2]" 1
364 1 32 VAL HB 1 33 CYS H 0.000 . 4.910 4.033 3.767 4.160 . 0 0 "[ . 1 . 2]" 1
365 1 32 VAL HB 1 35 GLY H 0.000 . 5.500 5.491 5.346 5.713 0.213 2 0 "[ . 1 . 2]" 1
366 1 32 VAL MG2 1 33 CYS H 0.000 . 3.840 2.472 2.234 2.622 . 0 0 "[ . 1 . 2]" 1
367 1 32 VAL MG2 1 34 VAL H 0.000 . 5.290 4.437 4.327 4.483 . 0 0 "[ . 1 . 2]" 1
368 1 32 VAL H 1 32 VAL HB 0.000 . 3.990 3.591 3.495 3.704 . 0 0 "[ . 1 . 2]" 1
369 1 32 VAL H 1 32 VAL MG1 0.000 . 4.600 2.202 2.028 2.260 . 0 0 "[ . 1 . 2]" 1
370 1 32 VAL H 1 32 VAL MG2 0.000 . 3.740 2.003 1.907 2.295 . 0 0 "[ . 1 . 2]" 1
371 1 32 VAL H 1 33 CYS H 0.000 . 4.330 2.710 2.583 2.986 . 0 0 "[ . 1 . 2]" 1
372 1 33 CYS HA 1 34 VAL H 0.000 . 4.810 3.508 3.404 3.560 . 0 0 "[ . 1 . 2]" 1
373 1 33 CYS HB3 1 34 VAL H 0.000 . 4.540 4.226 3.570 4.394 . 0 0 "[ . 1 . 2]" 1
374 1 33 CYS HB2 1 34 VAL H 0.000 . 5.500 4.104 3.036 4.421 . 0 0 "[ . 1 . 2]" 1
375 1 33 CYS H 1 33 CYS HB3 0.000 . 3.830 2.744 2.312 2.856 . 0 0 "[ . 1 . 2]" 1
376 1 33 CYS H 1 34 VAL H 0.000 . 3.870 2.416 2.248 2.743 . 0 0 "[ . 1 . 2]" 1
377 1 33 CYS H 1 35 GLY H 0.000 . 5.010 3.941 3.775 4.345 . 0 0 "[ . 1 . 2]" 1
378 1 34 VAL HA 1 35 GLY H 0.000 . 4.500 3.162 2.970 3.890 . 0 0 "[ . 1 . 2]" 1
379 1 34 VAL HB 1 35 GLY H 0.000 . 5.500 4.367 3.724 4.522 . 0 0 "[ . 1 . 2]" 1
380 1 34 VAL MG1 1 35 GLY H 0.000 . 4.350 3.244 1.801 3.627 . 0 0 "[ . 1 . 2]" 1
381 1 34 VAL MG1 1 36 VAL H 0.000 . 4.200 2.944 2.187 3.277 . 0 0 "[ . 1 . 2]" 1
382 1 34 VAL MG1 1 46 TYR HE2 0.000 . 5.500 2.469 2.153 2.878 . 0 0 "[ . 1 . 2]" 1
383 1 34 VAL MG1 1 48 CYS HB3 0.000 . 5.500 4.635 4.583 4.708 . 0 0 "[ . 1 . 2]" 1
384 1 34 VAL MG1 1 34 VAL MG2 0.000 . 3.090 2.034 1.992 2.077 . 0 0 "[ . 1 . 2]" 1
385 1 34 VAL H 1 34 VAL MG1 0.000 . 3.460 2.170 2.008 2.591 . 0 0 "[ . 1 . 2]" 1
386 1 34 VAL H 1 34 VAL MG2 0.000 . 4.080 3.658 3.622 3.704 . 0 0 "[ . 1 . 2]" 1
387 1 34 VAL H 1 35 GLY HA3 0.000 . 5.460 4.881 4.321 5.477 0.017 16 0 "[ . 1 . 2]" 1
388 1 34 VAL H 1 35 GLY H 0.000 . 3.600 2.436 2.060 3.459 . 0 0 "[ . 1 . 2]" 1
389 1 35 GLY HA3 1 36 VAL H 0.000 . 4.450 3.516 2.887 3.598 . 0 0 "[ . 1 . 2]" 1
390 1 35 GLY H 1 36 VAL MG2 0.000 . 5.560 4.214 2.775 4.632 . 0 0 "[ . 1 . 2]" 1
391 1 36 VAL HA 1 36 VAL MG2 0.000 . 3.720 2.374 2.142 2.544 . 0 0 "[ . 1 . 2]" 1
392 1 36 VAL HA 1 37 SER H 0.000 . 3.070 2.459 1.951 2.745 . 0 0 "[ . 1 . 2]" 1
393 1 36 VAL HA 1 40 MET HB2 0.000 . 4.820 3.916 3.524 4.377 . 0 0 "[ . 1 . 2]" 1
394 1 36 VAL HB 1 37 SER H 0.000 . 4.410 4.016 3.708 4.420 0.010 4 0 "[ . 1 . 2]" 1
395 1 36 VAL MG1 1 37 SER H 0.000 . 4.000 2.394 1.975 3.440 . 0 0 "[ . 1 . 2]" 1
396 1 36 VAL MG1 1 40 MET HB2 0.000 . 5.270 2.820 2.425 3.342 . 0 0 "[ . 1 . 2]" 1
397 1 36 VAL MG1 1 40 MET H 0.000 . 5.080 3.806 3.450 4.156 . 0 0 "[ . 1 . 2]" 1
398 1 36 VAL MG1 1 41 ALA HA 0.000 . 4.660 3.445 3.287 3.679 . 0 0 "[ . 1 . 2]" 1
399 1 36 VAL MG1 1 41 ALA MB 0.000 . 3.530 1.718 1.685 1.775 . 0 0 "[ . 1 . 2]" 1
400 1 36 VAL MG1 1 41 ALA H 0.000 . 4.350 2.561 2.424 2.815 . 0 0 "[ . 1 . 2]" 1
401 1 36 VAL MG1 1 46 TYR HD2 0.000 . 4.910 4.221 4.192 4.275 . 0 0 "[ . 1 . 2]" 1
402 1 36 VAL MG1 1 46 TYR HE2 0.000 . 5.390 4.482 4.257 4.567 . 0 0 "[ . 1 . 2]" 1
403 1 36 VAL MG2 1 41 ALA MB 0.000 . 3.600 2.611 2.569 2.644 . 0 0 "[ . 1 . 2]" 1
404 1 36 VAL MG2 1 41 ALA H 0.000 . 5.250 4.427 4.319 4.522 . 0 0 "[ . 1 . 2]" 1
405 1 36 VAL MG2 1 46 TYR HD2 0.000 . 4.510 3.211 3.073 3.347 . 0 0 "[ . 1 . 2]" 1
406 1 36 VAL MG2 1 46 TYR HE2 0.000 . 5.500 2.650 2.402 2.871 . 0 0 "[ . 1 . 2]" 1
407 1 36 VAL H 1 36 VAL HB 0.000 . 3.900 2.569 2.390 2.825 . 0 0 "[ . 1 . 2]" 1
408 1 36 VAL H 1 36 VAL MG2 0.000 . 3.890 2.697 2.531 2.919 . 0 0 "[ . 1 . 2]" 1
409 1 36 VAL H 1 37 SER H 0.000 . 4.770 4.578 3.806 4.716 . 0 0 "[ . 1 . 2]" 1
410 1 37 SER HA 1 38 PRO HD2 0.000 . 4.030 2.321 1.953 2.737 . 0 0 "[ . 1 . 2]" 1
411 1 37 SER HA 1 39 GLU H 0.000 . 4.690 4.411 3.742 4.714 0.024 19 0 "[ . 1 . 2]" 1
412 1 37 SER HA 1 40 MET H 0.000 . 4.850 4.735 4.463 4.865 0.015 19 0 "[ . 1 . 2]" 1
413 1 37 SER HB3 1 40 MET HB2 0.000 . 5.420 4.727 3.562 5.137 . 0 0 "[ . 1 . 2]" 1
414 1 37 SER HB3 1 40 MET H 0.000 . 4.970 4.020 2.880 4.946 . 0 0 "[ . 1 . 2]" 1
415 1 37 SER HB2 1 38 PRO HD2 0.000 . 4.080 3.830 2.462 4.138 0.058 16 0 "[ . 1 . 2]" 1
416 1 37 SER HB2 1 39 GLU H 0.000 . 4.390 3.792 3.261 4.457 0.067 3 0 "[ . 1 . 2]" 1
417 1 37 SER HB2 1 40 MET HB2 0.000 . 5.120 3.422 2.660 4.905 . 0 0 "[ . 1 . 2]" 1
418 1 37 SER H 1 37 SER HB3 0.000 . 3.850 3.415 2.369 3.835 . 0 0 "[ . 1 . 2]" 1
419 1 37 SER H 1 37 SER HB2 0.000 . 4.340 2.566 2.279 3.472 . 0 0 "[ . 1 . 2]" 1
420 1 37 SER H 1 40 MET HB2 0.000 . 3.710 2.655 2.264 4.023 0.313 16 0 "[ . 1 . 2]" 1
421 1 37 SER H 1 40 MET HG2 0.000 . 5.060 4.112 3.139 5.042 . 0 0 "[ . 1 . 2]" 1
422 1 38 PRO HA 1 39 GLU H 0.000 . 4.390 3.511 3.440 3.618 . 0 0 "[ . 1 . 2]" 1
423 1 38 PRO HA 1 41 ALA MB 0.000 . 4.300 3.486 3.089 3.654 . 0 0 "[ . 1 . 2]" 1
424 1 38 PRO HA 1 41 ALA H 0.000 . 4.370 3.963 3.661 4.094 . 0 0 "[ . 1 . 2]" 1
425 1 38 PRO HA 1 42 GLU H 0.000 . 5.420 4.200 3.950 4.412 . 0 0 "[ . 1 . 2]" 1
426 1 38 PRO HB3 1 39 GLU H 0.000 . 4.620 3.879 3.591 4.158 . 0 0 "[ . 1 . 2]" 1
427 1 38 PRO HB2 1 39 GLU H 0.000 . 3.630 2.584 2.145 3.263 . 0 0 "[ . 1 . 2]" 1
428 1 38 PRO HD3 1 39 GLU H 0.000 . 4.440 4.252 3.919 4.454 0.014 19 0 "[ . 1 . 2]" 1
429 1 38 PRO HD2 1 39 GLU H 0.000 . 4.120 3.322 2.871 3.671 . 0 0 "[ . 1 . 2]" 1
430 1 38 PRO HA 1 38 PRO HG2 0.000 . 4.100 3.891 3.828 3.947 . 0 0 "[ . 1 . 2]" 1
431 1 38 PRO HG2 1 39 GLU H 0.000 . 4.040 3.252 2.490 4.091 0.051 3 0 "[ . 1 . 2]" 1
432 1 39 GLU HA 1 40 MET H 0.000 . 4.630 3.462 3.311 3.864 . 0 0 "[ . 1 . 2]" 1
433 1 39 GLU HA 1 41 ALA H 0.000 . 5.040 4.883 4.592 5.149 0.109 16 0 "[ . 1 . 2]" 1
434 1 39 GLU HA 1 42 GLU H 0.000 . 4.390 3.952 3.317 4.264 . 0 0 "[ . 1 . 2]" 1
435 1 39 GLU HA 1 43 ASN H 0.000 . 5.190 4.099 3.529 4.478 . 0 0 "[ . 1 . 2]" 1
436 1 39 GLU HB2 1 40 MET H 0.000 . 4.370 3.051 2.417 4.135 . 0 0 "[ . 1 . 2]" 1
437 1 39 GLU HG3 1 40 MET H 0.000 . 5.030 4.424 3.808 5.086 0.056 8 0 "[ . 1 . 2]" 1
438 1 39 GLU HG2 1 40 MET H 0.000 . 4.650 4.464 3.675 4.828 0.178 7 0 "[ . 1 . 2]" 1
439 1 39 GLU H 1 39 GLU HB3 0.000 . 3.670 3.254 2.382 3.650 . 0 0 "[ . 1 . 2]" 1
440 1 39 GLU H 1 39 GLU HB2 0.000 . 3.570 2.531 2.416 2.646 . 0 0 "[ . 1 . 2]" 1
441 1 39 GLU H 1 39 GLU HG3 0.000 . 4.810 3.051 1.793 4.537 . 0 0 "[ . 1 . 2]" 1
442 1 39 GLU H 1 39 GLU HG2 0.000 . 4.520 3.356 2.130 4.537 0.017 16 0 "[ . 1 . 2]" 1
443 1 39 GLU H 1 40 MET H 0.000 . 3.640 2.643 2.537 3.039 . 0 0 "[ . 1 . 2]" 1
444 1 39 GLU H 1 41 ALA H 0.000 . 4.600 4.541 4.376 4.630 0.030 14 0 "[ . 1 . 2]" 1
445 1 40 MET HA 1 41 ALA H 0.000 . 4.280 3.570 3.477 3.629 . 0 0 "[ . 1 . 2]" 1
446 1 40 MET HA 1 43 ASN H 0.000 . 4.460 3.923 3.530 4.209 . 0 0 "[ . 1 . 2]" 1
447 1 40 MET HA 1 44 GLU H 0.000 . 5.070 3.875 3.620 4.247 . 0 0 "[ . 1 . 2]" 1
448 1 40 MET HB2 1 41 ALA H 0.000 . 3.730 2.552 2.349 2.740 . 0 0 "[ . 1 . 2]" 1
449 1 40 MET H 1 40 MET HB2 0.000 . 3.510 2.516 2.066 2.584 . 0 0 "[ . 1 . 2]" 1
450 1 40 MET H 1 41 ALA MB 0.000 . 5.390 4.272 4.143 4.484 . 0 0 "[ . 1 . 2]" 1
451 1 40 MET H 1 41 ALA H 0.000 . 3.550 2.627 2.553 2.765 . 0 0 "[ . 1 . 2]" 1
452 1 41 ALA HA 1 42 GLU H 0.000 . 4.510 3.559 3.518 3.611 . 0 0 "[ . 1 . 2]" 1
453 1 41 ALA HA 1 44 GLU H 0.000 . 5.500 3.921 3.614 4.312 . 0 0 "[ . 1 . 2]" 1
454 1 41 ALA MB 1 42 GLU H 0.000 . 3.560 2.732 2.591 2.957 . 0 0 "[ . 1 . 2]" 1
455 1 41 ALA MB 1 43 ASN H 0.000 . 4.950 4.296 4.226 4.326 . 0 0 "[ . 1 . 2]" 1
456 1 41 ALA H 1 41 ALA MB 0.000 . 3.190 2.176 2.098 2.348 . 0 0 "[ . 1 . 2]" 1
457 1 41 ALA H 1 42 GLU QB 0.000 . 4.910 4.719 4.571 4.901 . 0 0 "[ . 1 . 2]" 1
458 1 41 ALA H 1 42 GLU H 0.000 . 3.910 2.694 2.568 3.070 . 0 0 "[ . 1 . 2]" 1
459 1 42 GLU HA 2 2 ARG QG 0.000 . 3.750 7.131 6.335 8.032 4.282 10 20 [****-****+**********] 1
460 1 42 GLU QB 2 2 ARG QG 0.000 . 5.500 8.100 6.947 9.168 3.668 10 20 [****-****+**********] 1
461 1 42 GLU QB 1 43 ASN H 0.000 . 3.740 2.896 2.658 3.235 . 0 0 "[ . 1 . 2]" 1
462 1 42 GLU QG 2 2 ARG QG 0.000 . 4.580 7.387 6.087 8.479 3.899 10 20 [****-****+**********] 1
463 1 42 GLU H 1 42 GLU QB 0.000 . 3.260 2.331 2.081 2.425 . 0 0 "[ . 1 . 2]" 1
464 1 42 GLU H 1 42 GLU QG 0.000 . 4.150 2.567 2.427 2.714 . 0 0 "[ . 1 . 2]" 1
465 1 42 GLU H 1 43 ASN H 0.000 . 3.430 2.166 2.073 2.274 . 0 0 "[ . 1 . 2]" 1
466 1 43 ASN HA 1 44 GLU H 0.000 . 3.940 3.508 3.429 3.832 . 0 0 "[ . 1 . 2]" 1
467 1 43 ASN HB3 1 44 GLU HA 0.000 . 4.500 4.469 4.123 4.582 0.082 17 0 "[ . 1 . 2]" 1
468 1 43 ASN HB2 1 43 ASN HD22 0.000 . 4.130 3.795 3.461 4.066 . 0 0 "[ . 1 . 2]" 1
469 1 43 ASN HB2 1 44 GLU H 0.000 . 4.450 3.300 2.774 4.023 . 0 0 "[ . 1 . 2]" 1
470 1 43 ASN H 1 43 ASN HB3 0.000 . 3.500 3.399 2.704 3.720 0.220 12 0 "[ . 1 . 2]" 1
471 1 43 ASN H 1 43 ASN HB2 0.000 . 3.470 2.562 2.351 2.903 . 0 0 "[ . 1 . 2]" 1
472 1 43 ASN H 1 44 GLU H 0.000 . 3.520 2.526 2.312 3.226 . 0 0 "[ . 1 . 2]" 1
473 1 44 GLU HA 1 44 GLU HG3 0.000 . 4.100 3.137 2.618 3.789 . 0 0 "[ . 1 . 2]" 1
474 1 44 GLU HA 1 44 GLU HG2 0.000 . 4.150 2.617 2.390 3.438 . 0 0 "[ . 1 . 2]" 1
475 1 44 GLU HA 1 45 ASP H 0.000 . 3.170 2.407 1.917 2.588 . 0 0 "[ . 1 . 2]" 1
476 1 44 GLU HB3 1 45 ASP H 0.000 . 4.350 2.470 2.014 3.980 . 0 0 "[ . 1 . 2]" 1
477 1 44 GLU HB2 1 45 ASP H 0.000 . 3.830 3.627 3.419 3.862 0.032 11 0 "[ . 1 . 2]" 1
478 1 44 GLU HG3 1 45 ASP H 0.000 . 4.910 4.650 2.164 4.950 0.040 8 0 "[ . 1 . 2]" 1
479 1 44 GLU HG2 1 45 ASP H 0.000 . 4.520 4.026 2.906 4.667 0.147 19 0 "[ . 1 . 2]" 1
480 1 44 GLU H 1 44 GLU HB3 0.000 . 3.960 3.804 2.728 3.957 . 0 0 "[ . 1 . 2]" 1
481 1 44 GLU H 1 44 GLU HB2 0.000 . 4.400 2.828 2.654 3.337 . 0 0 "[ . 1 . 2]" 1
482 1 44 GLU H 1 44 GLU HG3 0.000 . 4.770 3.492 3.013 4.640 . 0 0 "[ . 1 . 2]" 1
483 1 44 GLU H 1 44 GLU HG2 0.000 . 4.230 4.021 3.049 4.344 0.114 3 0 "[ . 1 . 2]" 1
484 1 44 GLU H 1 45 ASP H 0.000 . 5.500 4.422 3.821 4.531 . 0 0 "[ . 1 . 2]" 1
485 1 45 ASP HA 1 46 TYR H 0.000 . 3.620 2.186 2.048 2.303 . 0 0 "[ . 1 . 2]" 1
486 1 45 ASP HB2 1 46 TYR H 0.000 . 4.050 3.894 3.139 4.210 0.160 16 0 "[ . 1 . 2]" 1
487 1 45 ASP HB2 1 47 ILE MD 0.000 . 4.970 3.614 2.909 4.158 . 0 0 "[ . 1 . 2]" 1
488 1 45 ASP H 1 45 ASP HB2 0.000 . 3.540 2.758 2.432 3.555 0.015 8 0 "[ . 1 . 2]" 1
489 1 45 ASP H 1 46 TYR H 0.000 . 5.500 4.501 4.048 4.599 . 0 0 "[ . 1 . 2]" 1
490 1 46 TYR HA 1 46 TYR HD2 0.000 . 4.060 4.228 4.108 4.329 0.269 20 0 "[ . 1 . 2]" 1
491 1 46 TYR HA 1 47 ILE H 0.000 . 3.370 1.797 1.657 2.308 . 0 0 "[ . 1 . 2]" 1
492 1 46 TYR HB3 1 47 ILE H 0.000 . 4.910 3.926 3.712 4.453 . 0 0 "[ . 1 . 2]" 1
493 1 46 TYR HB2 1 46 TYR HD2 0.000 . 3.960 3.368 3.163 3.535 . 0 0 "[ . 1 . 2]" 1
494 1 46 TYR HD2 1 47 ILE H 0.000 . 4.760 4.300 3.794 4.773 0.013 19 0 "[ . 1 . 2]" 1
495 1 46 TYR H 1 46 TYR HB2 0.000 . 4.140 3.171 3.001 3.344 . 0 0 "[ . 1 . 2]" 1
496 1 46 TYR H 1 46 TYR HD2 0.000 . 5.500 4.675 4.373 4.875 . 0 0 "[ . 1 . 2]" 1
497 1 46 TYR H 1 47 ILE MD 0.000 . 5.500 4.225 3.307 4.687 . 0 0 "[ . 1 . 2]" 1
498 1 47 ILE HA 1 47 ILE MD 0.000 . 4.210 2.647 2.073 3.613 . 0 0 "[ . 1 . 2]" 1
499 1 47 ILE HA 1 47 ILE MG 0.000 . 3.550 2.439 2.327 2.828 . 0 0 "[ . 1 . 2]" 1
500 1 47 ILE HA 1 48 CYS H 0.000 . 3.470 2.102 2.030 2.222 . 0 0 "[ . 1 . 2]" 1
501 1 47 ILE MG 1 48 CYS H 0.000 . 4.080 2.809 2.435 3.152 . 0 0 "[ . 1 . 2]" 1
502 1 47 ILE MG 1 51 CYS H 0.000 . 4.700 3.582 3.345 4.036 . 0 0 "[ . 1 . 2]" 1
503 1 47 ILE MG 1 51 CYS HB2 0.000 . 4.350 2.230 1.926 2.756 . 0 0 "[ . 1 . 2]" 1
504 1 47 ILE MG 1 51 CYS HB3 0.000 . 4.380 2.849 2.535 3.706 . 0 0 "[ . 1 . 2]" 1
505 1 47 ILE MG 1 52 ALA HA 0.000 . 4.020 2.836 2.348 3.371 . 0 0 "[ . 1 . 2]" 1
506 1 47 ILE MG 1 52 ALA H 0.000 . 4.080 3.270 2.064 3.457 . 0 0 "[ . 1 . 2]" 1
507 1 47 ILE H 1 47 ILE HB 0.000 . 3.880 2.735 2.300 2.871 . 0 0 "[ . 1 . 2]" 1
508 1 47 ILE H 1 47 ILE MD 0.000 . 4.510 3.482 2.226 3.865 . 0 0 "[ . 1 . 2]" 1
509 1 47 ILE H 1 47 ILE HG13 0.000 . 4.800 3.734 2.641 4.305 . 0 0 "[ . 1 . 2]" 1
510 1 47 ILE H 1 47 ILE HG12 0.000 . 4.480 3.228 1.685 4.478 . 0 0 "[ . 1 . 2]" 1
511 1 48 CYS HA 1 49 ILE H 0.000 . 3.880 2.575 2.013 2.854 . 0 0 "[ . 1 . 2]" 1
512 1 48 CYS HB3 1 49 ILE H 0.000 . 3.970 3.878 3.518 3.981 0.011 4 0 "[ . 1 . 2]" 1
513 1 48 CYS HB2 1 49 ILE H 0.000 . 4.500 2.431 1.993 2.557 . 0 0 "[ . 1 . 2]" 1
514 1 48 CYS H 1 48 CYS HB3 0.000 . 4.330 2.573 2.408 2.796 . 0 0 "[ . 1 . 2]" 1
515 1 48 CYS H 1 48 CYS HB2 0.000 . 3.790 3.657 3.576 3.798 0.008 16 0 "[ . 1 . 2]" 1
516 1 48 CYS H 1 49 ILE H 0.000 . 5.500 4.631 4.371 4.764 . 0 0 "[ . 1 . 2]" 1
517 1 49 ILE HA 1 49 ILE HB 0.000 . 3.030 2.406 2.353 2.530 . 0 0 "[ . 1 . 2]" 1
518 1 49 ILE HA 1 49 ILE HG13 0.000 . 3.640 3.646 3.597 3.688 0.048 14 0 "[ . 1 . 2]" 1
519 1 49 ILE HA 1 50 ASN H 0.000 . 4.850 3.269 3.186 3.560 . 0 0 "[ . 1 . 2]" 1
520 1 49 ILE HA 1 51 CYS H 0.000 . 5.030 3.930 3.515 4.515 . 0 0 "[ . 1 . 2]" 1
521 1 49 ILE HA 1 52 ALA MB 0.000 . 4.300 2.307 2.040 2.705 . 0 0 "[ . 1 . 2]" 1
522 1 49 ILE HA 1 52 ALA H 0.000 . 4.560 3.262 2.985 4.476 . 0 0 "[ . 1 . 2]" 1
523 1 49 ILE HB 1 49 ILE MD 0.000 . 2.950 2.356 2.262 2.416 . 0 0 "[ . 1 . 2]" 1
524 1 49 ILE HB 1 50 ASN H 0.000 . 4.980 3.877 2.945 4.046 . 0 0 "[ . 1 . 2]" 1
525 1 49 ILE MD 1 50 ASN H 0.000 . 4.250 2.561 2.387 2.821 . 0 0 "[ . 1 . 2]" 1
526 1 49 ILE MD 1 51 CYS H 0.000 . 5.390 4.454 4.314 4.637 . 0 0 "[ . 1 . 2]" 1
527 1 49 ILE HG12 1 50 ASN H 0.000 . 5.100 4.183 3.183 4.447 . 0 0 "[ . 1 . 2]" 1
528 1 49 ILE HG13 1 50 ASN H 0.000 . 4.630 2.751 1.539 3.072 . 0 0 "[ . 1 . 2]" 1
529 1 49 ILE MG 1 50 ASN H 0.000 . 4.290 3.755 3.716 3.787 . 0 0 "[ . 1 . 2]" 1
530 1 49 ILE H 1 49 ILE HB 0.000 . 3.450 3.531 3.472 3.670 0.220 16 0 "[ . 1 . 2]" 1
531 1 49 ILE H 1 49 ILE HG12 0.000 . 3.780 3.201 2.419 3.301 . 0 0 "[ . 1 . 2]" 1
532 1 49 ILE H 1 49 ILE HG13 0.000 . 4.420 1.976 1.845 2.665 . 0 0 "[ . 1 . 2]" 1
533 1 49 ILE H 1 49 ILE MG 0.000 . 3.260 1.921 1.858 2.121 . 0 0 "[ . 1 . 2]" 1
534 1 49 ILE H 1 50 ASN H 0.000 . 4.090 2.476 2.389 3.375 . 0 0 "[ . 1 . 2]" 1
535 1 50 ASN HA 1 51 CYS H 0.000 . 5.090 3.442 3.205 3.526 . 0 0 "[ . 1 . 2]" 1
536 1 50 ASN HB3 1 50 ASN HD22 0.000 . 4.110 3.678 3.470 3.796 . 0 0 "[ . 1 . 2]" 1
537 1 50 ASN HB2 1 51 CYS H 0.000 . 4.710 2.916 2.562 3.262 . 0 0 "[ . 1 . 2]" 1
538 1 50 ASN H 1 50 ASN HB3 0.000 . 3.670 3.719 3.661 3.752 0.082 14 0 "[ . 1 . 2]" 1
539 1 50 ASN H 1 50 ASN HD21 0.000 . 5.330 4.179 3.830 4.681 . 0 0 "[ . 1 . 2]" 1
540 1 50 ASN H 1 50 ASN HD22 0.000 . 5.500 4.515 4.196 4.826 . 0 0 "[ . 1 . 2]" 1
541 1 50 ASN H 1 51 CYS H 0.000 . 3.300 2.496 2.384 2.563 . 0 0 "[ . 1 . 2]" 1
542 1 50 ASN H 1 51 CYS HA 0.000 . 5.210 5.189 5.123 5.227 0.017 14 0 "[ . 1 . 2]" 1
543 1 50 ASN H 1 51 CYS HB2 0.000 . 5.390 4.854 4.622 5.663 0.273 19 0 "[ . 1 . 2]" 1
544 1 50 ASN H 1 52 ALA H 0.000 . 4.780 3.765 3.530 4.933 0.153 16 0 "[ . 1 . 2]" 1
545 1 51 CYS HA 1 52 ALA H 0.000 . 4.710 3.295 3.216 3.716 . 0 0 "[ . 1 . 2]" 1
546 1 51 CYS HB2 1 52 ALA H 0.000 . 4.620 3.467 2.463 3.803 . 0 0 "[ . 1 . 2]" 1
547 1 51 CYS HB3 1 52 ALA H 0.000 . 5.020 4.202 3.201 4.423 . 0 0 "[ . 1 . 2]" 1
548 1 51 CYS H 1 51 CYS HB2 0.000 . 3.690 2.605 2.377 3.296 . 0 0 "[ . 1 . 2]" 1
549 1 51 CYS H 1 51 CYS HB3 0.000 . 4.180 3.647 2.982 3.856 . 0 0 "[ . 1 . 2]" 1
550 1 51 CYS H 1 52 ALA MB 0.000 . 4.850 3.848 3.720 4.110 . 0 0 "[ . 1 . 2]" 1
551 1 51 CYS H 1 52 ALA H 0.000 . 3.470 2.241 1.957 3.313 . 0 0 "[ . 1 . 2]" 1
552 1 52 ALA H 1 52 ALA MB 0.000 . 3.000 2.295 2.051 2.498 . 0 0 "[ . 1 . 2]" 1
553 2 2 ARG HA 2 2 ARG QG 0.000 . 3.650 2.479 2.336 3.058 . 0 0 "[ . 1 . 2]" 1
554 2 2 ARG HA 2 3 THR H 0.000 . 3.910 2.143 2.029 2.228 . 0 0 "[ . 1 . 2]" 1
555 2 2 ARG QG 2 3 THR H 0.000 . 4.100 3.868 2.840 4.822 0.722 20 2 "[ . - . +]" 1
556 2 2 ARG H 2 2 ARG QG 0.000 . 3.920 3.102 2.360 4.233 0.313 14 0 "[ . 1 . 2]" 1
557 2 5 GLN HA 2 5 GLN QG 0.000 . 3.760 2.451 2.276 2.562 . 0 0 "[ . 1 . 2]" 1
558 2 5 GLN QG 2 6 THR H 0.000 . 5.500 3.523 2.690 4.391 . 0 0 "[ . 1 . 2]" 1
559 2 6 THR HA 2 7 ALA H 0.000 . 4.370 2.337 2.130 3.489 . 0 0 "[ . 1 . 2]" 1
560 2 8 ARG H 2 8 ARG HB2 0.000 . 4.260 2.794 2.406 4.025 . 0 0 "[ . 1 . 2]" 1
561 2 8 ARG H 2 8 ARG HD2 0.000 . 4.690 4.720 3.766 5.563 0.873 16 4 "[ *. 1 - *+ 2]" 1
562 2 8 ARG H 2 8 ARG HG2 0.000 . 4.870 2.949 2.467 4.186 . 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 18
_Distance_constraint_stats_list.Viol_count 153
_Distance_constraint_stats_list.Viol_total 4610.254
_Distance_constraint_stats_list.Viol_max 3.914
_Distance_constraint_stats_list.Viol_rms 1.2104
_Distance_constraint_stats_list.Viol_average_all_restraints 0.6403
_Distance_constraint_stats_list.Viol_average_violations_only 1.5066
_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 18 TRP 90.898 3.371 14 20 [******-******+******]
1 19 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLN 126.079 3.914 10 20 [*********+***-******]
1 21 CYS 0.412 0.078 12 0 "[ . 1 . 2]"
1 22 ASP 10.584 2.004 12 3 "[ * . 1 + - 2]"
1 27 GLU 0.412 0.078 12 0 "[ . 1 . 2]"
1 29 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 SER 1.269 0.097 9 0 "[ . 1 . 2]"
1 38 PRO 0.208 0.081 6 0 "[ . 1 . 2]"
1 39 GLU 1.062 0.122 15 0 "[ . 1 . 2]"
1 41 ALA 1.269 0.097 9 0 "[ . 1 . 2]"
1 42 GLU 0.208 0.081 6 0 "[ . 1 . 2]"
1 43 ASN 1.062 0.122 15 0 "[ . 1 . 2]"
1 46 TYR 10.584 2.004 12 3 "[ * . 1 + - 2]"
2 1 ALA 126.079 3.914 10 20 [*********+***-******]
2 3 THR 90.898 3.371 14 20 [******-******+******]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 18 TRP O 2 3 THR H 0.000 . 2.300 5.460 5.249 5.671 3.371 14 20 [******-******+******] 2
2 1 18 TRP O 2 3 THR N 0.000 . 3.300 4.685 4.427 4.942 1.642 14 20 [******-******+******] 2
3 1 19 VAL H 1 29 PHE O 0.000 . 2.300 1.987 1.856 2.263 . 0 0 "[ . 1 . 2]" 2
4 1 19 VAL N 1 29 PHE O 0.000 . 3.300 2.766 2.621 2.889 . 0 0 "[ . 1 . 2]" 2
5 1 19 VAL O 1 29 PHE H 0.000 . 2.300 1.810 1.718 1.985 . 0 0 "[ . 1 . 2]" 2
6 1 19 VAL O 1 29 PHE N 0.000 . 3.300 2.782 2.691 2.936 . 0 0 "[ . 1 . 2]" 2
7 1 21 CYS H 1 27 GLU O 0.000 . 2.300 2.257 2.045 2.378 0.078 12 0 "[ . 1 . 2]" 2
8 1 21 CYS N 1 27 GLU O 0.000 . 3.300 3.167 2.951 3.285 . 0 0 "[ . 1 . 2]" 2
9 1 20 GLN H 2 1 ALA O 0.000 . 2.300 5.505 2.993 6.214 3.914 10 20 [*********+***-******] 2
10 1 20 GLN N 2 1 ALA O 0.000 . 3.300 6.399 3.649 7.076 3.776 10 19 "[*****-***+*** ******]" 2
11 1 22 ASP OD2 1 46 TYR H 0.000 . 2.300 2.337 1.732 4.304 2.004 12 3 "[ * . 1 + - 2]" 2
12 1 22 ASP OD2 1 46 TYR N 0.000 . 3.300 3.264 2.691 5.146 1.846 12 3 "[ * . 1 + - 2]" 2
13 1 37 SER O 1 41 ALA H 0.000 . 2.300 2.356 2.282 2.397 0.097 9 0 "[ . 1 . 2]" 2
14 1 37 SER O 1 41 ALA N 0.000 . 3.300 3.293 3.214 3.336 0.036 5 0 "[ . 1 . 2]" 2
15 1 38 PRO O 1 42 GLU H 0.000 . 2.300 2.208 2.040 2.381 0.081 6 0 "[ . 1 . 2]" 2
16 1 38 PRO O 1 42 GLU N 0.000 . 3.300 3.106 2.866 3.320 0.020 6 0 "[ . 1 . 2]" 2
17 1 39 GLU O 1 43 ASN H 0.000 . 2.300 2.353 2.295 2.422 0.122 15 0 "[ . 1 . 2]" 2
18 1 39 GLU O 1 43 ASN N 0.000 . 3.300 3.085 2.945 3.225 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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