NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
385417 |
1l1i   |
5323 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1l1i
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 292
_Distance_constraint_stats_list.Viol_count 349
_Distance_constraint_stats_list.Viol_total 400.123
_Distance_constraint_stats_list.Viol_max 0.362
_Distance_constraint_stats_list.Viol_rms 0.0229
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0034
_Distance_constraint_stats_list.Viol_average_violations_only 0.0573
_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 3 THR 0.027 0.007 3 0 "[ . 1 . 2]"
1 4 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ALA 0.020 0.019 18 0 "[ . 1 . 2]"
1 7 ASP 0.008 0.008 14 0 "[ . 1 . 2]"
1 8 CYS 0.149 0.023 11 0 "[ . 1 . 2]"
1 9 THR 0.009 0.009 20 0 "[ . 1 . 2]"
1 10 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 CYS 0.114 0.023 11 0 "[ . 1 . 2]"
1 12 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ALA 0.038 0.025 6 0 "[ . 1 . 2]"
1 15 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 THR 0.014 0.006 18 0 "[ . 1 . 2]"
1 17 GLY 0.047 0.015 10 0 "[ . 1 . 2]"
1 18 CYS 1.025 0.173 16 0 "[ . 1 . 2]"
1 19 GLY 0.020 0.019 18 0 "[ . 1 . 2]"
1 20 ASN 0.033 0.011 3 0 "[ . 1 . 2]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ASN 0.015 0.015 18 0 "[ . 1 . 2]"
1 24 ALA 0.015 0.015 18 0 "[ . 1 . 2]"
1 25 VAL 0.082 0.029 1 0 "[ . 1 . 2]"
1 26 THR 0.185 0.061 1 0 "[ . 1 . 2]"
1 27 CYS 0.245 0.061 1 0 "[ . 1 . 2]"
1 28 THR 0.047 0.015 10 0 "[ . 1 . 2]"
1 29 ASN 4.931 0.307 6 0 "[ . 1 . 2]"
1 30 SER 7.623 0.307 6 0 "[ . 1 . 2]"
1 31 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 VAL 0.016 0.016 1 0 "[ . 1 . 2]"
1 35 LYS 0.562 0.070 17 0 "[ . 1 . 2]"
1 36 ALA 0.150 0.021 15 0 "[ . 1 . 2]"
1 37 ASN 0.082 0.029 1 0 "[ . 1 . 2]"
1 38 THR 0.012 0.006 9 0 "[ . 1 . 2]"
1 39 CYS 0.198 0.039 8 0 "[ . 1 . 2]"
1 40 THR 0.096 0.096 1 0 "[ . 1 . 2]"
1 41 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 SER 5.093 0.203 9 0 "[ . 1 . 2]"
1 43 THR 0.540 0.283 14 0 "[ . 1 . 2]"
1 44 ASP 1.751 0.283 14 0 "[ . 1 . 2]"
1 45 CYS 1.553 0.201 4 0 "[ . 1 . 2]"
1 46 ASN 0.005 0.005 19 0 "[ . 1 . 2]"
1 47 THR 0.480 0.070 17 0 "[ . 1 . 2]"
1 48 ALA 0.269 0.053 14 0 "[ . 1 . 2]"
1 49 GLN 0.297 0.042 17 0 "[ . 1 . 2]"
1 50 THR 0.708 0.065 14 0 "[ . 1 . 2]"
1 51 CYS 0.145 0.039 8 0 "[ . 1 . 2]"
1 52 THR 0.155 0.053 15 0 "[ . 1 . 2]"
1 53 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 SER 3.462 0.203 9 0 "[ . 1 . 2]"
1 55 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 ASP 0.824 0.141 13 0 "[ . 1 . 2]"
1 57 CYS 0.797 0.141 13 0 "[ . 1 . 2]"
1 58 PHE 0.031 0.024 3 0 "[ . 1 . 2]"
1 59 GLU 0.127 0.026 6 0 "[ . 1 . 2]"
1 60 ALA 0.127 0.026 6 0 "[ . 1 . 2]"
1 61 ASN 0.316 0.042 17 0 "[ . 1 . 2]"
1 62 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 CYS 0.137 0.044 3 0 "[ . 1 . 2]"
1 64 THR 0.113 0.025 10 0 "[ . 1 . 2]"
1 65 ASP 0.035 0.014 13 0 "[ . 1 . 2]"
1 66 SER 0.218 0.060 8 0 "[ . 1 . 2]"
1 67 THR 1.282 0.203 9 0 "[ . 1 . 2]"
1 68 ASN 0.066 0.033 4 0 "[ . 1 . 2]"
1 69 CYS 0.210 0.146 12 0 "[ . 1 . 2]"
1 70 TYR 1.344 0.362 8 0 "[ . 1 . 2]"
1 71 LYS 0.613 0.089 1 0 "[ . 1 . 2]"
1 72 ALA 0.125 0.034 4 0 "[ . 1 . 2]"
1 73 THR 0.019 0.014 8 0 "[ . 1 . 2]"
1 74 ALA 0.013 0.013 17 0 "[ . 1 . 2]"
1 75 CYS 0.074 0.044 3 0 "[ . 1 . 2]"
1 76 THR 0.075 0.018 20 0 "[ . 1 . 2]"
1 77 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 78 SER 0.182 0.060 8 0 "[ . 1 . 2]"
1 79 SER 0.008 0.008 19 0 "[ . 1 . 2]"
1 80 GLY 0.146 0.146 12 0 "[ . 1 . 2]"
1 81 CYS 0.042 0.018 6 0 "[ . 1 . 2]"
1 82 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 83 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 THR H 1 3 THR HB 3.932 . 3.932 3.427 2.506 3.939 0.007 3 0 "[ . 1 . 2]" 1
2 1 3 THR HA 1 4 GLY H 3.668 . 3.668 2.811 2.148 3.575 . 0 0 "[ . 1 . 2]" 1
3 1 3 THR MG 1 4 GLY H 5.000 . 5.000 3.576 1.890 4.196 . 0 0 "[ . 1 . 2]" 1
4 1 4 GLY QA 1 5 GLY H 5.000 . 5.000 2.227 2.109 2.704 . 0 0 "[ . 1 . 2]" 1
5 1 6 ALA MB 1 7 ASP H 5.000 . 5.000 2.838 1.933 3.724 . 0 0 "[ . 1 . 2]" 1
6 1 8 CYS H 1 20 ASN QB 3.741 . 5.000 3.360 1.998 4.441 . 0 0 "[ . 1 . 2]" 1
7 1 8 CYS H 1 9 THR H 4.450 . 4.450 3.608 2.401 4.459 0.009 20 0 "[ . 1 . 2]" 1
8 1 8 CYS H 1 20 ASN H . . 4.367 3.700 2.792 4.378 0.011 3 0 "[ . 1 . 2]" 1
9 1 7 ASP HA 1 8 CYS H 3.152 . 3.152 2.244 2.140 2.691 . 0 0 "[ . 1 . 2]" 1
10 1 8 CYS HA 1 9 THR H 5.000 . 5.000 2.512 2.132 3.537 . 0 0 "[ . 1 . 2]" 1
11 1 9 THR H 1 9 THR HB 4.328 . 4.328 3.240 2.514 4.016 . 0 0 "[ . 1 . 2]" 1
12 1 8 CYS HA 1 11 CYS H 5.000 . 5.000 4.551 3.444 5.023 0.023 11 0 "[ . 1 . 2]" 1
13 1 10 SER HA 1 11 CYS H 4.287 . 4.287 3.304 2.409 3.580 . 0 0 "[ . 1 . 2]" 1
14 1 11 CYS H 1 11 CYS QB 3.357 . 3.440 2.460 2.085 2.880 . 0 0 "[ . 1 . 2]" 1
15 1 12 THR H 1 13 GLY H 3.752 . 3.752 1.982 1.786 2.371 . 0 0 "[ . 1 . 2]" 1
16 1 11 CYS HA 1 12 THR H 3.215 . 3.215 2.379 2.146 2.738 . 0 0 "[ . 1 . 2]" 1
17 1 12 THR H 1 12 THR MG 4.133 . 4.133 2.771 1.979 3.481 . 0 0 "[ . 1 . 2]" 1
18 1 12 THR HA 1 13 GLY H 5.000 . 5.000 3.372 2.859 3.549 . 0 0 "[ . 1 . 2]" 1
19 1 11 CYS HA 1 13 GLY H 5.000 . 5.000 4.073 3.561 4.516 . 0 0 "[ . 1 . 2]" 1
20 1 13 GLY QA 1 14 ALA H 3.163 . 3.832 2.246 2.108 2.421 . 0 0 "[ . 1 . 2]" 1
21 1 14 ALA H 1 14 ALA MB 3.158 . 3.158 2.377 2.113 2.608 . 0 0 "[ . 1 . 2]" 1
22 1 14 ALA MB 1 15 CYS H 4.030 . 4.030 2.903 2.325 3.340 . 0 0 "[ . 1 . 2]" 1
23 1 15 CYS H 1 27 CYS HA 4.077 . 4.077 2.671 2.383 3.543 . 0 0 "[ . 1 . 2]" 1
24 1 14 ALA HA 1 15 CYS H 2.773 . 2.773 2.223 2.150 2.459 . 0 0 "[ . 1 . 2]" 1
25 1 15 CYS H 1 15 CYS QB 3.293 . 4.262 2.601 2.139 3.271 . 0 0 "[ . 1 . 2]" 1
26 1 15 CYS H 1 24 ALA MB 3.648 . 3.648 2.910 2.425 3.056 . 0 0 "[ . 1 . 2]" 1
27 1 15 CYS HA 1 16 THR H 4.411 . 4.411 2.226 2.142 2.391 . 0 0 "[ . 1 . 2]" 1
28 1 3 THR HA 1 16 THR H 5.000 . 5.000 4.299 2.707 5.006 0.006 18 0 "[ . 1 . 2]" 1
29 1 17 GLY H 1 18 CYS H 5.000 . 5.000 2.949 2.337 4.162 . 0 0 "[ . 1 . 2]" 1
30 1 16 THR HA 1 17 GLY H 3.907 . 3.907 2.304 2.143 2.997 . 0 0 "[ . 1 . 2]" 1
31 1 17 GLY H 1 28 THR HB 5.000 . 5.000 4.468 2.521 5.015 0.015 10 0 "[ . 1 . 2]" 1
32 1 17 GLY H 1 29 ASN QB 5.000 . 5.000 3.344 2.161 4.227 . 0 0 "[ . 1 . 2]" 1
33 1 16 THR MG 1 17 GLY H 4.830 . 4.830 3.457 2.030 4.038 . 0 0 "[ . 1 . 2]" 1
34 1 18 CYS H 1 30 SER HA 3.864 . 3.864 3.824 3.097 4.037 0.173 16 0 "[ . 1 . 2]" 1
35 1 17 GLY QA 1 18 CYS H 4.521 . 5.000 2.564 2.234 2.813 . 0 0 "[ . 1 . 2]" 1
36 1 18 CYS HA 1 19 GLY H 4.367 . 4.367 2.675 2.146 3.564 . 0 0 "[ . 1 . 2]" 1
37 1 6 ALA HA 1 19 GLY H 5.000 . 5.000 4.122 1.961 5.019 0.019 18 0 "[ . 1 . 2]" 1
38 1 7 ASP HA 1 20 ASN H 4.781 . 4.781 3.531 2.106 4.789 0.008 14 0 "[ . 1 . 2]" 1
39 1 19 GLY QA 1 20 ASN H 4.872 . 4.938 2.676 2.226 2.932 . 0 0 "[ . 1 . 2]" 1
40 1 20 ASN HA 1 21 CYS H 2.730 . 2.730 2.254 2.117 2.525 . 0 0 "[ . 1 . 2]" 1
41 1 21 CYS H 1 32 HIS QB 4.130 . 4.630 3.227 1.905 4.133 . 0 0 "[ . 1 . 2]" 1
42 1 23 ASN H 1 24 ALA H 2.869 . 2.869 2.308 1.923 2.884 0.015 18 0 "[ . 1 . 2]" 1
43 1 21 CYS QB 1 23 ASN H 5.000 . 5.000 4.060 2.705 4.476 . 0 0 "[ . 1 . 2]" 1
44 1 23 ASN HA 1 24 ALA H 4.824 . 4.824 2.948 2.651 3.242 . 0 0 "[ . 1 . 2]" 1
45 1 24 ALA H 1 24 ALA MB 3.080 . 3.080 2.184 2.089 2.259 . 0 0 "[ . 1 . 2]" 1
46 1 23 ASN QB 1 24 ALA H 5.000 . 5.000 3.826 3.495 4.055 . 0 0 "[ . 1 . 2]" 1
47 1 13 GLY QA 1 25 VAL H 5.000 . 5.000 4.262 3.409 4.468 . 0 0 "[ . 1 . 2]" 1
48 1 25 VAL H 1 26 THR H 3.249 . 3.249 2.322 2.106 2.558 . 0 0 "[ . 1 . 2]" 1
49 1 24 ALA HA 1 25 VAL H 2.892 . 2.892 2.225 2.155 2.426 . 0 0 "[ . 1 . 2]" 1
50 1 25 VAL H 1 25 VAL HB 3.885 . 3.885 3.097 2.531 3.780 . 0 0 "[ . 1 . 2]" 1
51 1 24 ALA MB 1 25 VAL H 3.638 . 3.638 2.866 2.290 3.041 . 0 0 "[ . 1 . 2]" 1
52 1 25 VAL H 1 25 VAL QG 3.143 . 3.143 1.998 1.860 2.217 . 0 0 "[ . 1 . 2]" 1
53 1 14 ALA HA 1 26 THR H 3.717 . 3.717 3.372 2.798 3.742 0.025 6 0 "[ . 1 . 2]" 1
54 1 25 VAL HA 1 26 THR H 5.000 . 5.000 3.438 3.236 3.560 . 0 0 "[ . 1 . 2]" 1
55 1 24 ALA MB 1 26 THR H 3.735 . 3.735 2.902 2.300 3.124 . 0 0 "[ . 1 . 2]" 1
56 1 25 VAL QG 1 26 THR H 4.064 . 4.064 2.457 1.978 3.032 . 0 0 "[ . 1 . 2]" 1
57 1 27 CYS H 1 39 CYS HA 3.771 . 3.771 3.523 3.052 3.809 0.038 10 0 "[ . 1 . 2]" 1
58 1 26 THR HA 1 27 CYS H 2.887 . 2.887 2.241 2.166 2.551 . 0 0 "[ . 1 . 2]" 1
59 1 26 THR HB 1 27 CYS H 3.607 . 3.607 3.483 2.626 3.668 0.061 1 0 "[ . 1 . 2]" 1
60 1 27 CYS H 1 36 ALA MB 3.671 . 3.671 2.848 2.146 3.095 . 0 0 "[ . 1 . 2]" 1
61 1 26 THR MG 1 27 CYS H 3.775 . 3.775 2.861 2.165 3.165 . 0 0 "[ . 1 . 2]" 1
62 1 27 CYS HA 1 28 THR H 4.396 . 4.396 2.188 2.119 2.317 . 0 0 "[ . 1 . 2]" 1
63 1 16 THR HA 1 28 THR H 5.000 . 5.000 3.165 2.062 3.889 . 0 0 "[ . 1 . 2]" 1
64 1 29 ASN H 1 41 GLY QA 5.000 . 5.000 4.335 3.331 4.521 . 0 0 "[ . 1 . 2]" 1
65 1 29 ASN H 1 30 SER H . . 4.203 4.450 4.326 4.510 0.307 6 0 "[ . 1 . 2]" 1
66 1 28 THR HA 1 29 ASN H 3.676 . 3.676 2.226 2.167 2.336 . 0 0 "[ . 1 . 2]" 1
67 1 28 THR MG 1 29 ASN H 4.587 . 4.587 3.434 3.204 3.794 . 0 0 "[ . 1 . 2]" 1
68 1 30 SER H 1 42 SER QB 4.811 . 5.000 4.048 3.610 4.536 . 0 0 "[ . 1 . 2]" 1
69 1 30 SER H 1 42 SER HA 3.321 . 3.321 3.404 3.365 3.468 0.147 13 0 "[ . 1 . 2]" 1
70 1 29 ASN HA 1 30 SER H 3.465 . 3.465 2.710 2.366 3.049 . 0 0 "[ . 1 . 2]" 1
71 1 30 SER QB 1 31 GLN H 4.899 . 4.899 2.364 1.926 3.143 . 0 0 "[ . 1 . 2]" 1
72 1 30 SER HA 1 31 GLN H 3.460 . 3.460 2.674 2.236 2.935 . 0 0 "[ . 1 . 2]" 1
73 1 19 GLY QA 1 31 GLN H 5.000 . 5.000 2.620 1.913 3.699 . 0 0 "[ . 1 . 2]" 1
74 1 31 GLN H 1 31 GLN QG 4.715 . 5.000 2.505 1.911 4.183 . 0 0 "[ . 1 . 2]" 1
75 1 32 HIS H 1 33 CYS H . . 3.541 2.335 1.904 2.738 . 0 0 "[ . 1 . 2]" 1
76 1 31 GLN HA 1 32 HIS H 3.456 . 3.456 2.565 2.316 2.753 . 0 0 "[ . 1 . 2]" 1
77 1 32 HIS H 1 44 ASP QB 4.735 . 5.000 2.788 1.939 3.821 . 0 0 "[ . 1 . 2]" 1
78 1 31 GLN QB 1 32 HIS H 5.000 . 5.000 3.105 1.883 4.043 . 0 0 "[ . 1 . 2]" 1
79 1 32 HIS HA 1 33 CYS H 3.725 . 3.725 2.833 2.609 3.010 . 0 0 "[ . 1 . 2]" 1
80 1 33 CYS H 1 33 CYS QB 3.289 . 4.062 2.362 2.209 2.507 . 0 0 "[ . 1 . 2]" 1
81 1 33 CYS H 1 44 ASP QB 3.351 . 3.851 2.563 1.942 2.980 . 0 0 "[ . 1 . 2]" 1
82 1 34 VAL H 1 35 LYS H . . 4.120 2.656 2.449 2.876 . 0 0 "[ . 1 . 2]" 1
83 1 33 CYS HA 1 34 VAL H 3.433 . 3.433 2.688 2.372 2.964 . 0 0 "[ . 1 . 2]" 1
84 1 34 VAL H 1 34 VAL QG 3.267 . 3.267 2.021 1.837 2.226 . 0 0 "[ . 1 . 2]" 1
85 1 33 CYS HA 1 35 LYS H 5.000 . 5.000 3.339 3.012 3.898 . 0 0 "[ . 1 . 2]" 1
86 1 35 LYS H 1 35 LYS QD 4.479 . 4.979 3.645 1.818 4.470 . 0 0 "[ . 1 . 2]" 1
87 1 34 VAL QG 1 35 LYS H 3.812 . 3.812 2.187 1.862 2.770 . 0 0 "[ . 1 . 2]" 1
88 1 35 LYS H 1 36 ALA H 2.901 . 2.901 2.813 2.167 2.922 0.021 15 0 "[ . 1 . 2]" 1
89 1 34 VAL HA 1 35 LYS H 5.000 . 5.000 3.477 3.296 3.564 . 0 0 "[ . 1 . 2]" 1
90 1 35 LYS H 1 35 LYS QB 3.340 . 3.840 2.465 2.191 2.654 . 0 0 "[ . 1 . 2]" 1
91 1 35 LYS H 1 36 ALA MB 5.000 . 5.000 3.895 3.460 4.096 . 0 0 "[ . 1 . 2]" 1
92 1 35 LYS HA 1 36 ALA H 4.326 . 4.326 2.919 2.729 3.319 . 0 0 "[ . 1 . 2]" 1
93 1 33 CYS QB 1 36 ALA H 5.000 . 5.000 3.694 3.125 4.466 . 0 0 "[ . 1 . 2]" 1
94 1 35 LYS QB 1 36 ALA H 5.000 . 5.000 3.917 3.336 4.070 . 0 0 "[ . 1 . 2]" 1
95 1 36 ALA H 1 36 ALA MB 3.076 . 3.076 2.336 2.164 2.469 . 0 0 "[ . 1 . 2]" 1
96 1 26 THR HA 1 37 ASN H 5.000 . 5.000 3.270 2.198 3.938 . 0 0 "[ . 1 . 2]" 1
97 1 37 ASN H 1 38 THR H 3.296 . 3.296 2.602 2.242 2.753 . 0 0 "[ . 1 . 2]" 1
98 1 25 VAL HA 1 37 ASN H 3.730 . 3.730 3.447 2.764 3.759 0.029 1 0 "[ . 1 . 2]" 1
99 1 36 ALA HA 1 37 ASN H 2.897 . 2.897 2.206 2.150 2.340 . 0 0 "[ . 1 . 2]" 1
100 1 36 ALA MB 1 37 ASN H 3.738 . 3.738 2.925 2.550 3.121 . 0 0 "[ . 1 . 2]" 1
101 1 25 VAL QG 1 37 ASN H 5.000 . 5.000 3.401 2.509 3.737 . 0 0 "[ . 1 . 2]" 1
102 1 37 ASN QB 1 38 THR H 5.000 . 5.000 2.840 2.389 3.491 . 0 0 "[ . 1 . 2]" 1
103 1 26 THR HA 1 38 THR H 3.407 . 3.407 2.809 2.325 3.411 0.004 8 0 "[ . 1 . 2]" 1
104 1 36 ALA HA 1 38 THR H 5.000 . 5.000 3.989 3.738 4.236 . 0 0 "[ . 1 . 2]" 1
105 1 36 ALA MB 1 38 THR H 3.777 . 3.777 2.825 2.251 3.150 . 0 0 "[ . 1 . 2]" 1
106 1 37 ASN HA 1 38 THR H 4.997 . 4.997 3.501 3.378 3.555 . 0 0 "[ . 1 . 2]" 1
107 1 39 CYS H 1 39 CYS QB 3.567 . 5.000 3.011 2.571 3.286 . 0 0 "[ . 1 . 2]" 1
108 1 39 CYS H 1 50 THR H 4.466 . 4.466 4.004 2.988 4.472 0.006 3 0 "[ . 1 . 2]" 1
109 1 39 CYS H 1 51 CYS HA 3.852 . 3.852 3.392 2.499 3.891 0.039 8 0 "[ . 1 . 2]" 1
110 1 38 THR HA 1 39 CYS H 2.754 . 2.754 2.221 2.142 2.395 . 0 0 "[ . 1 . 2]" 1
111 1 38 THR HB 1 39 CYS H 3.953 . 3.953 3.769 3.163 3.959 0.006 9 0 "[ . 1 . 2]" 1
112 1 39 CYS H 1 48 ALA MB 3.895 . 3.895 2.947 2.415 3.257 . 0 0 "[ . 1 . 2]" 1
113 1 38 THR MG 1 39 CYS H 3.379 . 3.379 2.468 1.893 2.816 . 0 0 "[ . 1 . 2]" 1
114 1 39 CYS HA 1 40 THR H 2.946 . 2.946 2.244 2.123 2.393 . 0 0 "[ . 1 . 2]" 1
115 1 28 THR HA 1 40 THR H 3.863 . 3.863 3.184 2.547 3.475 . 0 0 "[ . 1 . 2]" 1
116 1 40 THR H 1 40 THR HB 3.495 . 3.495 2.956 2.486 3.591 0.096 1 0 "[ . 1 . 2]" 1
117 1 39 CYS QB 1 40 THR H 5.000 . 5.000 3.117 2.459 3.935 . 0 0 "[ . 1 . 2]" 1
118 1 41 GLY H 1 42 SER H . . 4.151 2.807 2.290 3.994 . 0 0 "[ . 1 . 2]" 1
119 1 40 THR HA 1 41 GLY H 3.732 . 3.732 2.438 2.155 3.373 . 0 0 "[ . 1 . 2]" 1
120 1 40 THR HB 1 41 GLY H 5.000 . 5.000 3.934 1.888 4.630 . 0 0 "[ . 1 . 2]" 1
121 1 41 GLY H 1 53 ASN QB 4.409 . 5.000 3.636 2.894 4.459 . 0 0 "[ . 1 . 2]" 1
122 1 40 THR MG 1 41 GLY H 4.433 . 4.433 3.134 1.945 3.747 . 0 0 "[ . 1 . 2]" 1
123 1 41 GLY QA 1 42 SER H 5.000 . 5.000 2.609 2.348 2.809 . 0 0 "[ . 1 . 2]" 1
124 1 42 SER H 1 54 SER HA 3.459 . 3.459 3.630 3.534 3.662 0.203 9 0 "[ . 1 . 2]" 1
125 1 39 CYS QB 1 42 SER H 5.000 . 5.000 3.682 3.152 4.339 . 0 0 "[ . 1 . 2]" 1
126 1 42 SER H 1 54 SER QB 4.454 . 5.000 3.434 2.744 4.433 . 0 0 "[ . 1 . 2]" 1
127 1 42 SER HA 1 43 THR H 3.818 . 3.818 2.792 2.120 3.048 . 0 0 "[ . 1 . 2]" 1
128 1 31 GLN HA 1 43 THR H 3.556 . 3.556 2.559 2.201 3.038 . 0 0 "[ . 1 . 2]" 1
129 1 42 SER QB 1 43 THR H 4.108 . 4.608 2.165 1.737 3.343 . 0 0 "[ . 1 . 2]" 1
130 1 43 THR H 1 43 THR MG 3.958 . 3.958 2.428 1.865 2.665 . 0 0 "[ . 1 . 2]" 1
131 1 44 ASP H 1 45 CYS H . . 3.752 3.695 2.763 3.953 0.201 4 0 "[ . 1 . 2]" 1
132 1 43 THR HA 1 44 ASP H 4.156 . 4.156 3.142 2.088 3.545 . 0 0 "[ . 1 . 2]" 1
133 1 43 THR HB 1 44 ASP H 3.682 . 3.682 2.847 2.275 3.965 0.283 14 0 "[ . 1 . 2]" 1
134 1 44 ASP H 1 56 ASP QB 5.000 . 5.000 3.271 2.148 4.496 . 0 0 "[ . 1 . 2]" 1
135 1 44 ASP H 1 55 LYS QB 4.334 . 4.834 4.093 3.240 4.411 . 0 0 "[ . 1 . 2]" 1
136 1 43 THR MG 1 44 ASP H 5.000 . 5.000 3.561 3.241 4.262 . 0 0 "[ . 1 . 2]" 1
137 1 45 CYS H 1 46 ASN H 5.000 . 5.000 3.720 3.203 4.147 . 0 0 "[ . 1 . 2]" 1
138 1 44 ASP HA 1 45 CYS H 3.527 . 3.527 2.335 2.224 2.482 . 0 0 "[ . 1 . 2]" 1
139 1 45 CYS H 1 45 CYS QB 3.171 . 3.737 2.586 2.509 2.818 . 0 0 "[ . 1 . 2]" 1
140 1 45 CYS H 1 56 ASP QB 5.000 . 5.000 1.791 1.680 1.962 0.020 7 0 "[ . 1 . 2]" 1
141 1 46 ASN H 1 47 THR H 3.957 . 3.957 2.215 1.932 2.531 . 0 0 "[ . 1 . 2]" 1
142 1 45 CYS HA 1 46 ASN H 3.728 . 3.728 2.265 2.132 2.411 . 0 0 "[ . 1 . 2]" 1
143 1 34 VAL HA 1 46 ASN H 3.199 . 3.199 2.209 1.798 2.786 . 0 0 "[ . 1 . 2]" 1
144 1 34 VAL QG 1 46 ASN H 4.408 . 4.408 2.595 1.964 3.278 . 0 0 "[ . 1 . 2]" 1
145 1 47 THR H 1 48 ALA H 2.929 . 2.929 2.328 2.104 2.545 . 0 0 "[ . 1 . 2]" 1
146 1 45 CYS HA 1 47 THR H 3.719 . 3.719 3.643 3.391 3.743 0.024 17 0 "[ . 1 . 2]" 1
147 1 35 LYS HA 1 47 THR H 3.873 . 3.873 3.886 3.747 3.943 0.070 17 0 "[ . 1 . 2]" 1
148 1 46 ASN QB 1 47 THR H 5.000 . 5.000 2.868 2.585 3.599 . 0 0 "[ . 1 . 2]" 1
149 1 47 THR H 1 47 THR MG 3.966 . 3.966 2.403 2.090 3.309 . 0 0 "[ . 1 . 2]" 1
150 1 34 VAL HA 1 47 THR H 5.000 . 5.000 3.549 2.899 4.144 . 0 0 "[ . 1 . 2]" 1
151 1 45 CYS HA 1 48 ALA H 3.699 . 3.699 3.626 3.208 3.752 0.053 14 0 "[ . 1 . 2]" 1
152 1 34 VAL HA 1 48 ALA H 5.000 . 5.000 4.570 4.250 5.016 0.016 1 0 "[ . 1 . 2]" 1
153 1 48 ALA H 1 48 ALA MB 3.244 . 3.244 2.131 2.023 2.237 . 0 0 "[ . 1 . 2]" 1
154 1 49 GLN H 1 50 THR H . . 3.062 2.458 2.115 2.600 . 0 0 "[ . 1 . 2]" 1
155 1 37 ASN HA 1 49 GLN H 5.000 . 5.000 3.699 3.027 4.510 . 0 0 "[ . 1 . 2]" 1
156 1 48 ALA HA 1 49 GLN H 4.369 . 4.369 2.242 2.160 2.553 . 0 0 "[ . 1 . 2]" 1
157 1 49 GLN H 1 49 GLN QG 5.000 . 5.000 2.799 1.940 4.073 . 0 0 "[ . 1 . 2]" 1
158 1 48 ALA MB 1 49 GLN H 5.000 . 5.000 2.831 2.326 3.040 . 0 0 "[ . 1 . 2]" 1
159 1 50 THR H 1 50 THR HB 3.323 . 3.323 3.356 3.291 3.388 0.065 14 0 "[ . 1 . 2]" 1
160 1 50 THR H 1 50 THR MG 3.446 . 3.446 2.875 2.813 2.936 . 0 0 "[ . 1 . 2]" 1
161 1 49 GLN HA 1 50 THR H 3.959 . 3.959 3.247 3.087 3.286 . 0 0 "[ . 1 . 2]" 1
162 1 49 GLN QB 1 50 THR H 4.062 . 4.562 3.635 3.384 3.983 . 0 0 "[ . 1 . 2]" 1
163 1 48 ALA MB 1 50 THR H 3.261 . 3.261 2.463 2.123 2.655 . 0 0 "[ . 1 . 2]" 1
164 1 50 THR HB 1 51 CYS H 5.000 . 5.000 3.957 3.851 4.082 . 0 0 "[ . 1 . 2]" 1
165 1 51 CYS H 1 63 CYS HA 4.019 . 4.019 3.522 2.772 4.057 0.038 17 0 "[ . 1 . 2]" 1
166 1 50 THR HA 1 51 CYS H 2.770 . 2.770 2.414 2.337 2.478 . 0 0 "[ . 1 . 2]" 1
167 1 51 CYS H 1 62 THR HB 4.858 . 4.858 3.865 3.186 4.857 . 0 0 "[ . 1 . 2]" 1
168 1 51 CYS H 1 60 ALA MB 4.070 . 4.070 3.211 2.473 3.414 . 0 0 "[ . 1 . 2]" 1
169 1 50 THR MG 1 51 CYS H 3.635 . 3.635 3.042 3.020 3.066 . 0 0 "[ . 1 . 2]" 1
170 1 40 THR HA 1 52 THR H 3.569 . 3.569 2.749 2.058 3.561 . 0 0 "[ . 1 . 2]" 1
171 1 51 CYS HA 1 52 THR H 2.851 . 2.851 2.372 2.123 2.641 . 0 0 "[ . 1 . 2]" 1
172 1 52 THR H 1 52 THR HB 3.275 . 3.275 3.047 2.411 3.328 0.053 15 0 "[ . 1 . 2]" 1
173 1 51 CYS QB 1 52 THR H 5.000 . 5.000 2.638 1.927 3.743 . 0 0 "[ . 1 . 2]" 1
174 1 52 THR H 1 52 THR MG 4.062 . 4.062 2.711 2.007 3.416 . 0 0 "[ . 1 . 2]" 1
175 1 53 ASN H 1 65 ASP QB 4.363 . 4.863 3.377 2.297 4.404 . 0 0 "[ . 1 . 2]" 1
176 1 53 ASN H 1 54 SER H . . 4.442 2.550 1.837 4.178 . 0 0 "[ . 1 . 2]" 1
177 1 52 THR HA 1 53 ASN H 3.664 . 3.664 2.549 2.172 3.235 . 0 0 "[ . 1 . 2]" 1
178 1 52 THR MG 1 53 ASN H 4.435 . 4.435 3.265 2.452 3.712 . 0 0 "[ . 1 . 2]" 1
179 1 54 SER H 1 66 SER HA 3.721 . 3.721 3.399 2.916 3.739 0.018 1 0 "[ . 1 . 2]" 1
180 1 53 ASN HA 1 54 SER H 3.671 . 3.671 2.841 2.190 3.039 . 0 0 "[ . 1 . 2]" 1
181 1 54 SER H 1 66 SER QB 4.729 . 5.000 2.285 1.868 3.282 . 0 0 "[ . 1 . 2]" 1
182 1 54 SER QB 1 55 LYS H 4.692 . 4.692 2.593 1.943 3.718 . 0 0 "[ . 1 . 2]" 1
183 1 55 LYS H 1 55 LYS QB 3.428 . 3.928 2.642 2.213 3.119 . 0 0 "[ . 1 . 2]" 1
184 1 55 LYS H 1 55 LYS QG 4.730 . 4.730 3.111 2.279 3.690 . 0 0 "[ . 1 . 2]" 1
185 1 43 THR MG 1 55 LYS H 4.526 . 4.526 3.388 2.591 3.806 . 0 0 "[ . 1 . 2]" 1
186 1 54 SER HA 1 55 LYS H 3.283 . 3.283 2.549 2.168 2.741 . 0 0 "[ . 1 . 2]" 1
187 1 43 THR HA 1 55 LYS H 3.828 . 3.828 2.010 1.758 2.298 . 0 0 "[ . 1 . 2]" 1
188 1 56 ASP H 1 67 THR H 5.000 . 5.000 4.525 3.380 5.013 0.013 18 0 "[ . 1 . 2]" 1
189 1 56 ASP H 1 57 CYS H . . 3.793 2.786 1.928 3.934 0.141 13 0 "[ . 1 . 2]" 1
190 1 55 LYS HA 1 56 ASP H 3.348 . 3.348 3.054 2.931 3.112 . 0 0 "[ . 1 . 2]" 1
191 1 56 ASP H 1 68 ASN QB 5.000 . 5.000 4.350 3.913 4.504 . 0 0 "[ . 1 . 2]" 1
192 1 55 LYS QB 1 56 ASP H 4.461 . 4.961 3.682 3.590 3.775 . 0 0 "[ . 1 . 2]" 1
193 1 57 CYS H 1 58 PHE H . . 3.868 3.507 2.398 3.892 0.024 3 0 "[ . 1 . 2]" 1
194 1 57 CYS H 1 57 CYS QB 3.392 . 4.209 2.670 2.075 3.515 . 0 0 "[ . 1 . 2]" 1
195 1 56 ASP HA 1 57 CYS H 3.471 . 3.471 2.892 2.122 3.122 . 0 0 "[ . 1 . 2]" 1
196 1 57 CYS H 1 68 ASN QB 4.950 . 5.000 3.845 2.646 4.482 . 0 0 "[ . 1 . 2]" 1
197 1 58 PHE H 1 59 GLU H 4.193 . 4.193 2.535 2.074 2.994 . 0 0 "[ . 1 . 2]" 1
198 1 57 CYS HA 1 58 PHE H 3.292 . 3.292 2.419 2.141 2.697 . 0 0 "[ . 1 . 2]" 1
199 1 46 ASN HA 1 58 PHE H 3.423 . 3.423 2.914 2.215 3.428 0.005 19 0 "[ . 1 . 2]" 1
200 1 59 GLU H 1 60 ALA H . . 3.049 2.876 1.938 3.075 0.026 6 0 "[ . 1 . 2]" 1
201 1 58 PHE HA 1 59 GLU H 4.089 . 4.089 3.520 3.390 3.576 . 0 0 "[ . 1 . 2]" 1
202 1 59 GLU H 1 59 GLU QG 5.000 . 5.000 3.262 1.969 4.231 . 0 0 "[ . 1 . 2]" 1
203 1 58 PHE QB 1 59 GLU H 5.000 . 5.000 2.588 2.114 3.173 . 0 0 "[ . 1 . 2]" 1
204 1 59 GLU H 1 60 ALA MB 5.000 . 5.000 3.934 3.576 4.172 . 0 0 "[ . 1 . 2]" 1
205 1 59 GLU HA 1 60 ALA H 4.309 . 4.309 2.821 2.525 3.421 . 0 0 "[ . 1 . 2]" 1
206 1 57 CYS QB 1 60 ALA H 5.000 . 5.000 3.530 3.156 3.823 . 0 0 "[ . 1 . 2]" 1
207 1 59 GLU QB 1 60 ALA H 5.000 . 5.000 3.856 3.165 4.051 . 0 0 "[ . 1 . 2]" 1
208 1 60 ALA H 1 60 ALA MB 3.057 . 3.057 2.246 2.050 2.400 . 0 0 "[ . 1 . 2]" 1
209 1 61 ASN H 1 62 THR H . . 3.091 2.327 1.970 2.702 . 0 0 "[ . 1 . 2]" 1
210 1 49 GLN HA 1 61 ASN H 3.552 . 3.552 3.551 3.290 3.594 0.042 17 0 "[ . 1 . 2]" 1
211 1 60 ALA HA 1 61 ASN H 3.056 . 3.056 2.273 2.134 2.472 . 0 0 "[ . 1 . 2]" 1
212 1 61 ASN H 1 61 ASN QB 3.591 . 4.091 2.404 2.060 2.790 . 0 0 "[ . 1 . 2]" 1
213 1 60 ALA MB 1 61 ASN H 3.916 . 3.916 2.727 2.215 3.277 . 0 0 "[ . 1 . 2]" 1
214 1 61 ASN QB 1 62 THR H 4.337 . 4.837 2.850 2.536 3.516 . 0 0 "[ . 1 . 2]" 1
215 1 60 ALA HA 1 62 THR H 4.616 . 4.616 4.095 3.600 4.380 . 0 0 "[ . 1 . 2]" 1
216 1 50 THR HA 1 62 THR H 3.841 . 3.841 2.665 2.306 3.193 . 0 0 "[ . 1 . 2]" 1
217 1 62 THR H 1 62 THR HB 3.525 . 3.525 2.947 2.633 3.513 . 0 0 "[ . 1 . 2]" 1
218 1 50 THR MG 1 62 THR H 5.000 . 5.000 4.187 4.168 4.218 . 0 0 "[ . 1 . 2]" 1
219 1 61 ASN HA 1 62 THR H 5.000 . 5.000 3.520 3.486 3.558 . 0 0 "[ . 1 . 2]" 1
220 1 60 ALA MB 1 62 THR H 3.464 . 3.464 2.878 2.684 2.922 . 0 0 "[ . 1 . 2]" 1
221 1 62 THR HA 1 63 CYS H 4.378 . 4.378 2.219 2.133 2.446 . 0 0 "[ . 1 . 2]" 1
222 1 63 CYS H 1 75 CYS HA 5.000 . 5.000 4.469 3.585 5.044 0.044 3 0 "[ . 1 . 2]" 1
223 1 63 CYS H 1 72 ALA MB 5.000 . 5.000 3.105 2.068 4.079 . 0 0 "[ . 1 . 2]" 1
224 1 62 THR MG 1 63 CYS H 5.000 . 5.000 3.108 2.087 4.115 . 0 0 "[ . 1 . 2]" 1
225 1 63 CYS H 1 74 ALA MB 5.000 . 5.000 3.028 1.959 4.174 . 0 0 "[ . 1 . 2]" 1
226 1 64 THR H 1 64 THR MG 4.321 . 4.321 3.416 3.172 3.678 . 0 0 "[ . 1 . 2]" 1
227 1 63 CYS HA 1 64 THR H 3.024 . 3.024 2.237 2.132 2.451 . 0 0 "[ . 1 . 2]" 1
228 1 52 THR HA 1 64 THR H 3.704 . 3.704 2.993 2.393 3.729 0.025 10 0 "[ . 1 . 2]" 1
229 1 64 THR H 1 64 THR HB 3.557 . 3.557 3.413 2.297 3.570 0.013 9 0 "[ . 1 . 2]" 1
230 1 63 CYS QB 1 64 THR H 5.000 . 5.000 3.729 3.391 4.058 . 0 0 "[ . 1 . 2]" 1
231 1 65 ASP H 1 66 SER H . . 4.116 2.715 2.437 3.118 . 0 0 "[ . 1 . 2]" 1
232 1 64 THR HA 1 65 ASP H 3.707 . 3.707 2.182 2.136 2.420 . 0 0 "[ . 1 . 2]" 1
233 1 65 ASP H 1 76 THR HB 5.000 . 5.000 4.524 3.547 5.014 0.014 13 0 "[ . 1 . 2]" 1
234 1 64 THR MG 1 65 ASP H 4.622 . 4.622 3.466 2.783 3.786 . 0 0 "[ . 1 . 2]" 1
235 1 65 ASP HA 1 66 SER H 3.749 . 3.749 2.825 2.416 3.056 . 0 0 "[ . 1 . 2]" 1
236 1 66 SER H 1 78 SER HA 3.634 . 3.634 3.401 2.045 3.694 0.060 8 0 "[ . 1 . 2]" 1
237 1 66 SER H 1 78 SER QB 4.636 . 5.000 2.663 1.753 3.556 . 0 0 "[ . 1 . 2]" 1
238 1 66 SER HA 1 67 THR H 3.346 . 3.346 2.449 2.193 2.658 . 0 0 "[ . 1 . 2]" 1
239 1 55 LYS HA 1 67 THR H 3.257 . 3.257 2.521 1.980 3.164 . 0 0 "[ . 1 . 2]" 1
240 1 67 THR H 1 67 THR HB 3.310 . 3.310 3.275 2.813 3.513 0.203 9 0 "[ . 1 . 2]" 1
241 1 66 SER QB 1 67 THR H 4.555 . 5.000 2.679 2.042 3.630 . 0 0 "[ . 1 . 2]" 1
242 1 67 THR H 1 67 THR MG 3.522 . 3.522 2.170 1.849 2.948 . 0 0 "[ . 1 . 2]" 1
243 1 68 ASN H 1 69 CYS H . . 3.514 2.928 2.440 3.410 . 0 0 "[ . 1 . 2]" 1
244 1 67 THR HA 1 68 ASN H 3.455 . 3.455 2.343 2.202 2.468 . 0 0 "[ . 1 . 2]" 1
245 1 67 THR HB 1 68 ASN H 4.060 . 4.060 3.646 2.970 4.093 0.033 4 0 "[ . 1 . 2]" 1
246 1 67 THR MG 1 68 ASN H 5.000 . 5.000 3.728 2.614 4.193 . 0 0 "[ . 1 . 2]" 1
247 1 67 THR HA 1 69 CYS H 5.000 . 5.000 4.237 3.413 5.029 0.029 12 0 "[ . 1 . 2]" 1
248 1 69 CYS H 1 70 TYR H 5.000 . 5.000 3.670 2.264 4.601 . 0 0 "[ . 1 . 2]" 1
249 1 69 CYS H 1 80 GLY QA 5.000 . 5.000 2.048 1.554 3.345 0.146 12 0 "[ . 1 . 2]" 1
250 1 68 ASN HA 1 69 CYS H 2.941 . 2.941 2.525 2.176 2.870 . 0 0 "[ . 1 . 2]" 1
251 1 70 TYR H 1 71 LYS H 4.067 . 4.067 3.597 1.970 4.156 0.089 1 0 "[ . 1 . 2]" 1
252 1 70 TYR H 1 70 TYR HD1 4.082 . 4.082 3.457 1.948 4.444 0.362 8 0 "[ . 1 . 2]" 1
253 1 69 CYS HA 1 70 TYR H 3.253 . 3.253 2.421 2.195 3.049 . 0 0 "[ . 1 . 2]" 1
254 1 58 PHE HA 1 70 TYR H 3.641 . 3.641 2.628 1.952 3.210 . 0 0 "[ . 1 . 2]" 1
255 1 71 LYS H 1 72 ALA H . . 3.082 2.594 1.946 3.116 0.034 4 0 "[ . 1 . 2]" 1
256 1 70 TYR QB 1 71 LYS H 5.000 . 5.000 3.573 1.888 4.047 . 0 0 "[ . 1 . 2]" 1
257 1 71 LYS H 1 71 LYS QG 5.000 . 5.000 3.959 2.289 4.447 . 0 0 "[ . 1 . 2]" 1
258 1 72 ALA H 1 81 CYS HA 4.874 . 4.874 4.184 3.026 4.892 0.018 6 0 "[ . 1 . 2]" 1
259 1 71 LYS HA 1 72 ALA H 4.272 . 4.272 2.567 2.317 2.888 . 0 0 "[ . 1 . 2]" 1
260 1 72 ALA H 1 82 PRO QD 4.429 . 4.429 3.143 2.409 3.733 . 0 0 "[ . 1 . 2]" 1
261 1 69 CYS QB 1 72 ALA H 4.666 . 5.000 3.749 2.893 4.026 . 0 0 "[ . 1 . 2]" 1
262 1 72 ALA H 1 82 PRO QG 5.000 . 5.000 4.106 3.180 4.474 . 0 0 "[ . 1 . 2]" 1
263 1 72 ALA H 1 72 ALA MB 3.037 . 3.037 2.366 2.132 2.536 . 0 0 "[ . 1 . 2]" 1
264 1 73 THR H 1 74 ALA H 3.050 . 3.050 2.345 2.003 2.582 . 0 0 "[ . 1 . 2]" 1
265 1 61 ASN HA 1 73 THR H 3.593 . 3.593 3.055 2.558 3.607 0.014 8 0 "[ . 1 . 2]" 1
266 1 72 ALA HA 1 73 THR H 2.784 . 2.784 2.298 2.139 2.663 . 0 0 "[ . 1 . 2]" 1
267 1 72 ALA MB 1 73 THR H 3.847 . 3.847 2.750 1.978 3.162 . 0 0 "[ . 1 . 2]" 1
268 1 73 THR H 1 73 THR MG 3.570 . 3.570 2.240 1.938 2.847 . 0 0 "[ . 1 . 2]" 1
269 1 61 ASN QB 1 73 THR H 5.000 . 5.000 4.247 3.459 4.487 . 0 0 "[ . 1 . 2]" 1
270 1 72 ALA HA 1 74 ALA H 4.383 . 4.383 4.051 3.489 4.396 0.013 17 0 "[ . 1 . 2]" 1
271 1 73 THR HA 1 74 ALA H 4.997 . 4.997 3.454 3.080 3.566 . 0 0 "[ . 1 . 2]" 1
272 1 74 ALA H 1 74 ALA MB 3.648 . 3.648 2.410 2.157 2.685 . 0 0 "[ . 1 . 2]" 1
273 1 72 ALA MB 1 74 ALA H 4.383 . 4.383 2.841 2.257 3.656 . 0 0 "[ . 1 . 2]" 1
274 1 62 THR HA 1 74 ALA H 4.274 . 4.274 3.114 2.374 4.042 . 0 0 "[ . 1 . 2]" 1
275 1 64 THR HA 1 76 THR H 4.138 . 4.138 3.599 2.605 4.156 0.018 20 0 "[ . 1 . 2]" 1
276 1 75 CYS HA 1 76 THR H 3.067 . 3.067 2.264 2.134 2.654 . 0 0 "[ . 1 . 2]" 1
277 1 76 THR H 1 76 THR HB 3.577 . 3.577 2.856 2.425 3.582 0.005 6 0 "[ . 1 . 2]" 1
278 1 64 THR MG 1 76 THR H 5.000 . 5.000 3.631 2.773 4.177 . 0 0 "[ . 1 . 2]" 1
279 1 77 ASN HA 1 78 SER H 3.394 . 3.394 2.633 2.193 2.972 . 0 0 "[ . 1 . 2]" 1
280 1 68 ASN H 1 79 SER H 5.000 . 5.000 3.481 2.629 3.997 . 0 0 "[ . 1 . 2]" 1
281 1 78 SER HA 1 79 SER H 3.378 . 3.378 2.386 2.185 2.785 . 0 0 "[ . 1 . 2]" 1
282 1 67 THR HA 1 79 SER H 3.529 . 3.529 1.903 1.692 2.279 0.008 19 0 "[ . 1 . 2]" 1
283 1 78 SER QB 1 79 SER H 4.044 . 5.000 2.903 2.087 3.589 . 0 0 "[ . 1 . 2]" 1
284 1 67 THR MG 1 79 SER H 5.000 . 5.000 4.170 3.642 4.247 . 0 0 "[ . 1 . 2]" 1
285 1 80 GLY H 1 81 CYS H . . 4.020 2.791 2.085 3.865 . 0 0 "[ . 1 . 2]" 1
286 1 79 SER HA 1 80 GLY H 4.460 . 4.460 2.706 2.214 3.555 . 0 0 "[ . 1 . 2]" 1
287 1 79 SER QB 1 80 GLY H 5.000 . 5.000 2.763 1.817 3.320 . 0 0 "[ . 1 . 2]" 1
288 1 79 SER QB 1 81 CYS H 5.000 . 5.000 4.469 4.332 4.527 . 0 0 "[ . 1 . 2]" 1
289 1 80 GLY QA 1 81 CYS H 4.258 . 4.496 2.824 2.414 2.938 . 0 0 "[ . 1 . 2]" 1
290 1 79 SER HA 1 81 CYS H 4.660 . 4.660 3.633 3.002 4.595 . 0 0 "[ . 1 . 2]" 1
291 1 81 CYS H 1 81 CYS QB 3.244 . 3.744 2.625 2.097 3.212 . 0 0 "[ . 1 . 2]" 1
292 1 82 PRO HA 1 83 GLY H 5.000 . 5.000 2.716 2.150 3.584 . 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 34
_Distance_constraint_stats_list.Viol_count 109
_Distance_constraint_stats_list.Viol_total 126.482
_Distance_constraint_stats_list.Viol_max 0.156
_Distance_constraint_stats_list.Viol_rms 0.0286
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0093
_Distance_constraint_stats_list.Viol_average_violations_only 0.0580
_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 8 CYS 0.173 0.030 17 0 "[ . 1 . 2]"
1 11 CYS 0.018 0.006 1 0 "[ . 1 . 2]"
1 16 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 PRO 0.155 0.030 17 0 "[ . 1 . 2]"
1 24 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 CYS 0.624 0.072 2 0 "[ . 1 . 2]"
1 28 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ASN 0.320 0.092 17 0 "[ . 1 . 2]"
1 30 SER 0.624 0.072 2 0 "[ . 1 . 2]"
1 31 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 CYS 0.096 0.044 6 0 "[ . 1 . 2]"
1 40 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 GLY 2.778 0.156 16 0 "[ . 1 . 2]"
1 42 SER 2.481 0.156 16 0 "[ . 1 . 2]"
1 43 THR 2.095 0.133 4 0 "[ . 1 . 2]"
1 44 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 CYS 0.074 0.044 6 0 "[ . 1 . 2]"
1 52 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 SER 2.096 0.133 4 0 "[ . 1 . 2]"
1 55 LYS 0.001 0.001 10 0 "[ . 1 . 2]"
1 56 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 67 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 68 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 70 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 75 CYS 0.557 0.115 19 0 "[ . 1 . 2]"
1 80 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 82 PRO 0.557 0.115 19 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 8 CYS HB3 1 11 CYS HB2 3.400 . 4.400 3.481 2.540 4.406 0.006 1 0 "[ . 1 . 2]" 2
2 1 8 CYS HB3 1 22 PRO HD3 3.400 . 3.400 3.183 2.435 3.430 0.030 17 0 "[ . 1 . 2]" 2
3 1 22 PRO HD3 1 24 ALA MB 5.000 . 5.000 4.164 4.107 4.178 . 0 0 "[ . 1 . 2]" 2
4 1 22 PRO HD2 1 24 ALA MB 5.000 . 5.000 2.761 2.622 3.082 . 0 0 "[ . 1 . 2]" 2
5 1 16 THR HA 1 28 THR HB 5.000 . 5.000 3.167 1.961 4.982 . 0 0 "[ . 1 . 2]" 2
6 1 27 CYS HB3 1 30 SER HB3 5.000 . 5.000 4.832 3.807 5.072 0.072 2 0 "[ . 1 . 2]" 2
7 1 27 CYS HB3 1 30 SER HB2 5.000 . 5.000 4.787 3.515 5.039 0.039 19 0 "[ . 1 . 2]" 2
8 1 31 GLN QG 1 32 HIS HB2 5.000 . 5.000 3.972 3.141 4.472 . 0 0 "[ . 1 . 2]" 2
9 1 34 VAL QG 1 35 LYS HB2 5.000 . 5.000 3.393 2.667 3.767 . 0 0 "[ . 1 . 2]" 2
10 1 29 ASN HB3 1 41 GLY HA3 5.000 . 5.000 4.452 3.540 5.092 0.092 17 0 "[ . 1 . 2]" 2
11 1 31 GLN HA 1 42 SER HA 5.000 . 5.000 3.993 3.686 4.243 . 0 0 "[ . 1 . 2]" 2
12 1 39 CYS HB3 1 42 SER HB3 5.000 . 5.000 3.948 3.227 5.022 0.022 2 0 "[ . 1 . 2]" 2
13 1 41 GLY HA3 1 42 SER HA 3.400 . 4.400 4.523 4.480 4.556 0.156 16 0 "[ . 1 . 2]" 2
14 1 42 SER HA 1 43 THR MG 3.400 . 3.400 2.882 2.858 2.938 . 0 0 "[ . 1 . 2]" 2
15 1 34 VAL QG 1 44 ASP HB3 5.000 . 5.000 2.763 1.822 3.716 . 0 0 "[ . 1 . 2]" 2
16 1 39 CYS HB2 1 45 CYS HB2 5.000 . 5.000 4.445 3.188 5.044 0.044 6 0 "[ . 1 . 2]" 2
17 1 40 THR HA 1 52 THR HB 5.000 . 5.000 3.799 2.467 4.465 . 0 0 "[ . 1 . 2]" 2
18 1 41 GLY HA3 1 53 ASN HB2 5.000 . 5.000 3.773 2.907 4.528 . 0 0 "[ . 1 . 2]" 2
19 1 43 THR HB 1 54 SER HA 3.400 . 3.400 3.505 3.475 3.533 0.133 4 0 "[ . 1 . 2]" 2
20 1 43 THR MG 1 54 SER HA 3.400 . 3.400 2.819 2.563 2.862 . 0 0 "[ . 1 . 2]" 2
21 1 54 SER HA 1 55 LYS HA 5.000 . 5.000 4.495 4.356 4.601 . 0 0 "[ . 1 . 2]" 2
22 1 54 SER HA 1 55 LYS HG3 5.000 . 5.000 3.930 2.976 5.001 0.001 10 0 "[ . 1 . 2]" 2
23 1 56 ASP HB3 1 58 PHE QD 3.400 . 4.400 3.740 2.997 3.948 . 0 0 "[ . 1 . 2]" 2
24 1 58 PHE HA 1 58 PHE QE 5.000 . 5.500 4.663 4.383 4.867 . 0 0 "[ . 1 . 2]" 2
25 1 55 LYS QB 1 67 THR MG 5.000 . 5.000 2.756 1.901 3.720 . 0 0 "[ . 1 . 2]" 2
26 1 55 LYS HG2 1 67 THR MG 5.000 . 5.000 2.503 1.828 3.611 . 0 0 "[ . 1 . 2]" 2
27 1 58 PHE QE 1 68 ASN HB2 5.000 . 5.000 4.045 3.019 4.475 . 0 0 "[ . 1 . 2]" 2
28 1 58 PHE HA 1 70 TYR QD 5.000 . 5.500 3.363 2.181 4.346 . 0 0 "[ . 1 . 2]" 2
29 1 58 PHE HB2 1 70 TYR QD 5.000 . 5.500 4.540 3.726 4.948 . 0 0 "[ . 1 . 2]" 2
30 1 58 PHE QE 1 70 TYR QD 5.000 . 5.500 4.057 2.826 4.409 . 0 0 "[ . 1 . 2]" 2
31 1 70 TYR H 1 70 TYR QD 5.000 . 5.500 2.952 1.946 3.778 . 0 0 "[ . 1 . 2]" 2
32 1 70 TYR QD 1 80 GLY HA3 5.000 . 5.500 4.374 3.735 4.808 . 0 0 "[ . 1 . 2]" 2
33 1 70 TYR QD 1 80 GLY HA2 5.000 . 5.500 4.713 3.600 4.936 . 0 0 "[ . 1 . 2]" 2
34 1 75 CYS HB3 1 82 PRO HA 5.000 . 5.000 5.011 4.698 5.115 0.115 19 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 77
_Distance_constraint_stats_list.Viol_count 269
_Distance_constraint_stats_list.Viol_total 196.927
_Distance_constraint_stats_list.Viol_max 0.155
_Distance_constraint_stats_list.Viol_rms 0.0192
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0064
_Distance_constraint_stats_list.Viol_average_violations_only 0.0366
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 9 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 THR 0.517 0.043 4 0 "[ . 1 . 2]"
1 13 GLY 0.517 0.043 4 0 "[ . 1 . 2]"
1 15 CYS 0.028 0.016 8 0 "[ . 1 . 2]"
1 16 THR 0.160 0.033 16 0 "[ . 1 . 2]"
1 18 CYS 0.250 0.033 16 0 "[ . 1 . 2]"
1 19 GLY 0.353 0.040 14 0 "[ . 1 . 2]"
1 20 ASN 0.229 0.040 18 0 "[ . 1 . 2]"
1 21 CYS 0.285 0.090 20 0 "[ . 1 . 2]"
1 22 PRO 0.149 0.054 13 0 "[ . 1 . 2]"
1 23 ASN 0.701 0.119 11 0 "[ . 1 . 2]"
1 24 ALA 0.647 0.119 11 0 "[ . 1 . 2]"
1 25 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 THR 0.028 0.016 8 0 "[ . 1 . 2]"
1 30 SER 0.090 0.032 13 0 "[ . 1 . 2]"
1 31 GLN 0.353 0.040 14 0 "[ . 1 . 2]"
1 32 HIS 0.039 0.024 2 0 "[ . 1 . 2]"
1 33 CYS 0.648 0.058 4 0 "[ . 1 . 2]"
1 35 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ALA 0.324 0.057 8 0 "[ . 1 . 2]"
1 37 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 THR 0.013 0.013 4 0 "[ . 1 . 2]"
1 41 GLY 0.148 0.048 2 0 "[ . 1 . 2]"
1 42 SER 1.063 0.124 8 0 "[ . 1 . 2]"
1 43 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 ASP 0.001 0.001 7 0 "[ . 1 . 2]"
1 45 CYS 2.172 0.129 17 0 "[ . 1 . 2]"
1 46 ASN 0.253 0.053 7 0 "[ . 1 . 2]"
1 48 ALA 0.520 0.129 17 0 "[ . 1 . 2]"
1 49 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 CYS 0.690 0.124 8 0 "[ . 1 . 2]"
1 52 THR 0.161 0.048 2 0 "[ . 1 . 2]"
1 55 LYS 0.001 0.001 7 0 "[ . 1 . 2]"
1 56 ASP 1.085 0.124 15 0 "[ . 1 . 2]"
1 57 CYS 1.520 0.127 12 0 "[ . 1 . 2]"
1 58 PHE 0.452 0.058 10 0 "[ . 1 . 2]"
1 59 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 60 ALA 1.001 0.127 12 0 "[ . 1 . 2]"
1 61 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 68 ASN 2.290 0.155 8 0 "[ . 1 . 2]"
1 69 CYS 0.305 0.039 19 0 "[ . 1 . 2]"
1 70 TYR 0.153 0.058 10 0 "[ . 1 . 2]"
1 71 LYS 0.036 0.015 16 0 "[ . 1 . 2]"
1 72 ALA 0.172 0.039 19 0 "[ . 1 . 2]"
1 74 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 75 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 77 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 78 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 79 SER 1.523 0.155 8 0 "[ . 1 . 2]"
1 80 GLY 0.722 0.129 19 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 16 THR H 1 16 THR HA 2.700 . 3.600 2.934 2.925 2.948 . 0 0 "[ . 1 . 2]" 3
2 1 20 ASN HB3 1 20 ASN HD21 3.100 . 4.300 2.758 2.119 3.548 . 0 0 "[ . 1 . 2]" 3
3 1 23 ASN HB3 1 23 ASN HD21 2.800 . 3.800 3.375 2.466 3.554 . 0 0 "[ . 1 . 2]" 3
4 1 23 ASN HB3 1 23 ASN HD22 3.000 . 4.100 4.011 3.576 4.099 . 0 0 "[ . 1 . 2]" 3
5 1 23 ASN HB2 1 23 ASN HD21 3.100 . 4.300 2.742 2.335 3.557 . 0 0 "[ . 1 . 2]" 3
6 1 24 ALA HA 1 24 ALA MB 5.000 . 6.500 2.114 2.090 2.130 . 0 0 "[ . 1 . 2]" 3
7 1 35 LYS QB 1 35 LYS QD 5.000 . 7.500 2.233 1.940 2.852 . 0 0 "[ . 1 . 2]" 3
8 1 35 LYS QD 1 35 LYS QG 5.000 . 7.500 2.039 2.005 2.090 . 0 0 "[ . 1 . 2]" 3
9 1 37 ASN HB3 1 37 ASN HD21 3.200 . 4.500 2.642 2.117 3.552 . 0 0 "[ . 1 . 2]" 3
10 1 49 GLN QB 1 49 GLN QG 5.000 . 7.500 2.038 1.993 2.087 . 0 0 "[ . 1 . 2]" 3
11 1 55 LYS QD 1 55 LYS QE 5.000 . 7.500 2.019 1.969 2.083 . 0 0 "[ . 1 . 2]" 3
12 1 58 PHE H 1 58 PHE QE 2.600 . 6.900 4.148 3.842 4.593 . 0 0 "[ . 1 . 2]" 3
13 1 59 GLU HB3 1 59 GLU QG 5.000 . 6.500 2.322 2.128 2.525 . 0 0 "[ . 1 . 2]" 3
14 1 61 ASN QB 1 61 ASN HD21 3.100 . 5.300 2.296 2.089 2.699 . 0 0 "[ . 1 . 2]" 3
15 1 69 CYS H 1 69 CYS HB3 2.800 . 3.800 3.514 2.790 3.829 0.029 12 0 "[ . 1 . 2]" 3
16 1 69 CYS H 1 69 CYS HB2 2.200 . 2.800 2.523 2.208 2.818 0.018 12 0 "[ . 1 . 2]" 3
17 1 71 LYS HB2 1 71 LYS QD 5.000 . 6.500 2.658 1.962 3.446 . 0 0 "[ . 1 . 2]" 3
18 1 71 LYS HB2 1 71 LYS QG 5.000 . 6.500 2.318 2.130 2.520 . 0 0 "[ . 1 . 2]" 3
19 1 9 THR HB 1 9 THR MG 5.000 . 6.500 2.089 2.072 2.118 . 0 0 "[ . 1 . 2]" 3
20 1 12 THR H 1 13 GLY HA2 3.200 . 4.500 4.514 4.341 4.543 0.043 4 0 "[ . 1 . 2]" 3
21 1 20 ASN HB2 1 21 CYS H 2.900 . 4.000 3.930 3.311 4.040 0.040 18 0 "[ . 1 . 2]" 3
22 1 22 PRO HB3 1 23 ASN HD21 3.200 . 4.500 4.138 3.668 4.554 0.054 13 0 "[ . 1 . 2]" 3
23 1 23 ASN HD21 1 24 ALA H 3.000 . 4.100 4.031 3.141 4.219 0.119 11 0 "[ . 1 . 2]" 3
24 1 42 SER H 1 43 THR HA 5.000 . 5.500 4.500 4.369 4.714 . 0 0 "[ . 1 . 2]" 3
25 1 51 CYS H 1 52 THR H 5.000 . 5.500 4.168 3.373 4.398 . 0 0 "[ . 1 . 2]" 3
26 1 57 CYS H 1 58 PHE QD 5.000 . 7.900 4.282 2.540 5.338 . 0 0 "[ . 1 . 2]" 3
27 1 74 ALA HA 1 75 CYS H 2.400 . 3.100 2.227 2.144 2.478 . 0 0 "[ . 1 . 2]" 3
28 1 77 ASN H 1 78 SER H 5.000 . 5.500 2.864 2.007 3.803 . 0 0 "[ . 1 . 2]" 3
29 1 16 THR H 1 18 CYS H 3.300 . 4.700 4.471 3.757 4.733 0.033 16 0 "[ . 1 . 2]" 3
30 1 21 CYS HB3 1 24 ALA MB 5.000 . 6.500 2.575 1.810 4.187 0.090 20 0 "[ . 1 . 2]" 3
31 1 33 CYS HB3 1 36 ALA MB 5.000 . 6.500 2.080 1.843 3.214 0.057 8 0 "[ . 1 . 2]" 3
32 1 45 CYS HB3 1 48 ALA MB 5.000 . 6.500 2.077 1.771 3.886 0.129 17 0 "[ . 1 . 2]" 3
33 1 56 ASP HA 1 58 PHE HZ 5.000 . 5.500 3.848 2.655 5.269 . 0 0 "[ . 1 . 2]" 3
34 1 57 CYS HB3 1 60 ALA MB 5.000 . 6.500 1.896 1.773 2.392 0.127 12 0 "[ . 1 . 2]" 3
35 1 68 ASN HA 1 70 TYR QE 5.000 . 7.900 4.536 2.824 6.377 . 0 0 "[ . 1 . 2]" 3
36 1 68 ASN HB3 1 70 TYR QE 5.000 . 7.900 4.483 2.337 6.659 . 0 0 "[ . 1 . 2]" 3
37 1 69 CYS HB3 1 71 LYS H 3.300 . 4.700 4.046 3.148 4.715 0.015 16 0 "[ . 1 . 2]" 3
38 1 69 CYS HB3 1 72 ALA H 3.000 . 4.100 3.869 2.957 4.127 0.027 14 0 "[ . 1 . 2]" 3
39 1 69 CYS HB3 1 72 ALA MB 5.000 . 6.500 2.281 1.861 3.768 0.039 19 0 "[ . 1 . 2]" 3
40 1 72 ALA MB 1 75 CYS HB3 5.000 . 6.500 4.669 3.168 5.419 . 0 0 "[ . 1 . 2]" 3
41 1 12 THR MG 1 23 ASN HB2 5.000 . 6.500 5.029 3.329 5.427 . 0 0 "[ . 1 . 2]" 3
42 1 15 CYS H 1 26 THR H 3.300 . 4.700 4.398 3.560 4.716 0.016 8 0 "[ . 1 . 2]" 3
43 1 20 ASN HB2 1 32 HIS HB3 5.000 . 5.500 4.573 2.002 5.524 0.024 2 0 "[ . 1 . 2]" 3
44 1 15 CYS HB2 1 24 ALA MB 5.000 . 6.500 3.727 2.363 4.612 . 0 0 "[ . 1 . 2]" 3
45 1 25 VAL MG2 1 37 ASN HD22 3.400 . 7.200 4.528 2.308 6.005 . 0 0 "[ . 1 . 2]" 3
46 1 18 CYS HB2 1 30 SER HB3 5.000 . 5.500 5.053 4.034 5.532 0.032 13 0 "[ . 1 . 2]" 3
47 1 19 GLY HA3 1 31 GLN HB2 5.000 . 5.500 5.510 5.342 5.540 0.040 14 0 "[ . 1 . 2]" 3
48 1 24 ALA MB 1 35 LYS QG 5.000 . 7.500 5.102 4.079 5.581 . 0 0 "[ . 1 . 2]" 3
49 1 36 ALA H 1 48 ALA H 3.300 . 4.700 4.037 3.640 4.665 . 0 0 "[ . 1 . 2]" 3
50 1 33 CYS H 1 42 SER HB3 3.200 . 4.500 4.494 4.314 4.558 0.058 4 0 "[ . 1 . 2]" 3
51 1 43 THR MG 1 55 LYS QB 5.000 . 7.500 3.392 2.460 3.961 . 0 0 "[ . 1 . 2]" 3
52 1 43 THR H 1 55 LYS H 5.000 . 5.500 4.760 4.371 5.065 . 0 0 "[ . 1 . 2]" 3
53 1 44 ASP H 1 55 LYS H 3.300 . 4.700 3.873 2.761 4.701 0.001 7 0 "[ . 1 . 2]" 3
54 1 36 ALA H 1 45 CYS HA 2.500 . 4.500 4.169 3.689 4.538 0.038 2 0 "[ . 1 . 2]" 3
55 1 45 CYS HB2 1 56 ASP HA 5.000 . 5.500 5.547 5.419 5.624 0.124 15 0 "[ . 1 . 2]" 3
56 1 45 CYS H 1 57 CYS H 3.200 . 4.500 4.250 3.162 4.617 0.117 8 0 "[ . 1 . 2]" 3
57 1 46 ASN HA 1 58 PHE QE 5.000 . 7.900 4.047 2.835 5.102 . 0 0 "[ . 1 . 2]" 3
58 1 46 ASN HB2 1 58 PHE QE 5.000 . 7.900 3.499 2.858 4.800 . 0 0 "[ . 1 . 2]" 3
59 1 46 ASN HB2 1 58 PHE H 5.000 . 5.500 4.733 3.834 5.525 0.025 7 0 "[ . 1 . 2]" 3
60 1 46 ASN HB2 1 58 PHE HZ 5.000 . 5.500 5.478 5.100 5.553 0.053 7 0 "[ . 1 . 2]" 3
61 1 42 SER H 1 51 CYS HB2 3.000 . 4.100 4.120 3.893 4.224 0.124 8 0 "[ . 1 . 2]" 3
62 1 41 GLY H 1 52 THR HB 3.200 . 4.500 4.111 2.606 4.548 0.048 2 0 "[ . 1 . 2]" 3
63 1 40 THR H 1 52 THR H 5.000 . 5.500 4.962 4.430 5.513 0.013 4 0 "[ . 1 . 2]" 3
64 1 63 CYS HB2 1 69 CYS HB2 5.000 . 5.500 4.166 3.596 5.261 . 0 0 "[ . 1 . 2]" 3
65 1 58 PHE QE 1 68 ASN HB3 5.000 . 7.900 3.122 1.998 4.861 . 0 0 "[ . 1 . 2]" 3
66 1 58 PHE HZ 1 68 ASN HB3 5.000 . 5.500 4.297 3.441 5.213 . 0 0 "[ . 1 . 2]" 3
67 1 56 ASP HA 1 68 ASN HB2 5.000 . 5.500 3.135 2.074 4.200 . 0 0 "[ . 1 . 2]" 3
68 1 58 PHE HZ 1 68 ASN HB2 5.000 . 5.500 5.039 3.906 5.521 0.021 9 0 "[ . 1 . 2]" 3
69 1 58 PHE HZ 1 70 TYR QE 5.000 . 7.900 4.825 2.950 6.864 . 0 0 "[ . 1 . 2]" 3
70 1 58 PHE H 1 70 TYR H 5.000 . 5.500 5.144 4.621 5.558 0.058 10 0 "[ . 1 . 2]" 3
71 1 63 CYS HB3 1 72 ALA MB 5.000 . 6.500 3.523 2.214 4.193 . 0 0 "[ . 1 . 2]" 3
72 1 62 THR HA 1 74 ALA MB 5.000 . 6.500 2.498 1.958 4.428 . 0 0 "[ . 1 . 2]" 3
73 1 68 ASN H 1 79 SER HA 3.000 . 4.100 4.176 4.117 4.255 0.155 8 0 "[ . 1 . 2]" 3
74 1 68 ASN H 1 79 SER HB2 3.300 . 4.700 3.173 1.960 4.214 . 0 0 "[ . 1 . 2]" 3
75 1 68 ASN H 1 80 GLY HA3 3.000 . 4.100 2.824 2.472 3.391 . 0 0 "[ . 1 . 2]" 3
76 1 68 ASN H 1 80 GLY HA2 2.900 . 4.000 4.018 3.736 4.129 0.129 19 0 "[ . 1 . 2]" 3
77 1 68 ASN H 1 80 GLY H 2.800 . 3.800 3.139 1.723 3.775 0.077 19 0 "[ . 1 . 2]" 3
stop_
save_
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