NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
457961 |
2w9v   |
16151 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2w9v
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 372
_Distance_constraint_stats_list.Viol_count 1213
_Distance_constraint_stats_list.Viol_total 512.537
_Distance_constraint_stats_list.Viol_max 0.097
_Distance_constraint_stats_list.Viol_rms 0.0044
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0096
_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 1 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 2 MET 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 3 ASP 0.017 0.015 13 0 "[ . 1 . 2 . 3 . 4 ]"
1 4 CYS 0.648 0.053 2 0 "[ . 1 . 2 . 3 . 4 ]"
1 5 THR 0.644 0.053 2 0 "[ . 1 . 2 . 3 . 4 ]"
1 6 THR 0.132 0.016 10 0 "[ . 1 . 2 . 3 . 4 ]"
1 7 GLY 0.017 0.004 8 0 "[ . 1 . 2 . 3 . 4 ]"
1 8 PRO 0.037 0.006 22 0 "[ . 1 . 2 . 3 . 4 ]"
1 9 CYS 0.053 0.015 33 0 "[ . 1 . 2 . 3 . 4 ]"
1 10 CYS 0.643 0.026 22 0 "[ . 1 . 2 . 3 . 4 ]"
1 11 ARG 0.784 0.068 20 0 "[ . 1 . 2 . 3 . 4 ]"
1 12 GLN 1.367 0.097 21 0 "[ . 1 . 2 . 3 . 4 ]"
1 13 CYS 2.427 0.097 21 0 "[ . 1 . 2 . 3 . 4 ]"
1 14 LYS 1.159 0.072 15 0 "[ . 1 . 2 . 3 . 4 ]"
1 15 LEU 0.546 0.031 40 0 "[ . 1 . 2 . 3 . 4 ]"
1 16 LYS 1.246 0.072 15 0 "[ . 1 . 2 . 3 . 4 ]"
1 17 PRO 0.201 0.021 2 0 "[ . 1 . 2 . 3 . 4 ]"
1 18 ALA 0.572 0.042 39 0 "[ . 1 . 2 . 3 . 4 ]"
1 19 GLY 0.047 0.009 39 0 "[ . 1 . 2 . 3 . 4 ]"
1 20 THR 0.731 0.024 32 0 "[ . 1 . 2 . 3 . 4 ]"
1 21 THR 0.893 0.036 39 0 "[ . 1 . 2 . 3 . 4 ]"
1 22 CYS 0.253 0.021 32 0 "[ . 1 . 2 . 3 . 4 ]"
1 23 TRP 0.527 0.051 39 0 "[ . 1 . 2 . 3 . 4 ]"
1 24 ARG 0.524 0.051 39 0 "[ . 1 . 2 . 3 . 4 ]"
1 25 THR 0.398 0.038 17 0 "[ . 1 . 2 . 3 . 4 ]"
1 26 SER 0.989 0.051 32 0 "[ . 1 . 2 . 3 . 4 ]"
1 27 VAL 1.152 0.051 32 0 "[ . 1 . 2 . 3 . 4 ]"
1 28 SER 0.762 0.040 42 0 "[ . 1 . 2 . 3 . 4 ]"
1 29 SER 0.227 0.037 4 0 "[ . 1 . 2 . 3 . 4 ]"
1 30 HIS 0.093 0.031 44 0 "[ . 1 . 2 . 3 . 4 ]"
1 31 TYR 0.084 0.015 25 0 "[ . 1 . 2 . 3 . 4 ]"
1 32 CYS 1.114 0.057 39 0 "[ . 1 . 2 . 3 . 4 ]"
1 33 THR 0.569 0.042 39 0 "[ . 1 . 2 . 3 . 4 ]"
1 34 GLY 0.673 0.057 39 0 "[ . 1 . 2 . 3 . 4 ]"
1 35 ARG 0.840 0.050 42 0 "[ . 1 . 2 . 3 . 4 ]"
1 36 SER 1.076 0.050 42 0 "[ . 1 . 2 . 3 . 4 ]"
1 37 CYS 0.903 0.027 25 0 "[ . 1 . 2 . 3 . 4 ]"
1 38 GLU 0.451 0.020 15 0 "[ . 1 . 2 . 3 . 4 ]"
1 39 CYS 0.191 0.019 33 0 "[ . 1 . 2 . 3 . 4 ]"
1 40 PRO 0.087 0.030 4 0 "[ . 1 . 2 . 3 . 4 ]"
1 41 SER 0.072 0.030 4 0 "[ . 1 . 2 . 3 . 4 ]"
1 42 TYR 0.015 0.005 29 0 "[ . 1 . 2 . 3 . 4 ]"
1 43 PRO 0.068 0.054 31 0 "[ . 1 . 2 . 3 . 4 ]"
1 44 GLY 0.067 0.054 31 0 "[ . 1 . 2 . 3 . 4 ]"
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 1 ALA HA 1 2 MET H 5.000 . 5.000 2.533 2.139 3.571 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
2 1 2 MET H 1 2 MET QG 5.000 . 5.000 3.538 2.435 4.464 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
3 1 2 MET HA 1 3 ASP H 5.000 . 5.000 2.760 2.148 3.570 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
4 1 2 MET QB 1 3 ASP H 5.000 . 5.000 3.021 1.989 4.043 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
5 1 3 ASP H 1 4 CYS H 5.000 . 5.000 3.887 2.000 4.632 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
6 1 3 ASP HA 1 4 CYS H 5.000 . 5.000 2.540 2.140 3.568 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
7 1 3 ASP QB 1 4 CYS H 6.000 . 6.000 3.066 1.997 4.041 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
8 1 3 ASP HA 1 4 CYS QB 5.000 . 5.000 4.357 3.824 5.015 0.015 13 0 "[ . 1 . 2 . 3 . 4 ]" 1
9 1 4 CYS HA 1 5 THR H 3.500 . 3.500 2.701 2.138 3.519 0.019 8 0 "[ . 1 . 2 . 3 . 4 ]" 1
10 1 4 CYS QB 1 5 THR H 3.500 . 3.500 3.289 1.975 3.553 0.053 2 0 "[ . 1 . 2 . 3 . 4 ]" 1
11 1 4 CYS QB 1 5 THR HA 6.000 . 6.000 4.608 3.942 5.269 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
12 1 4 CYS QB 1 6 THR MG 5.000 . 5.000 3.509 2.395 5.002 0.002 10 0 "[ . 1 . 2 . 3 . 4 ]" 1
13 1 4 CYS HA 1 13 CYS H 6.000 . 6.000 5.862 4.831 6.043 0.043 40 0 "[ . 1 . 2 . 3 . 4 ]" 1
14 1 4 CYS QB 1 13 CYS H 5.000 . 5.000 4.770 3.520 5.050 0.050 10 0 "[ . 1 . 2 . 3 . 4 ]" 1
15 1 5 THR HA 1 6 THR H 2.500 . 2.500 2.309 2.145 2.516 0.016 10 0 "[ . 1 . 2 . 3 . 4 ]" 1
16 1 5 THR HB 1 6 THR H 5.000 . 5.000 3.991 2.179 4.632 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
17 1 5 THR MG 1 6 THR H 5.000 . 5.000 3.772 2.494 4.358 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
18 1 5 THR H 1 13 CYS HA 6.000 . 6.000 4.415 2.419 5.961 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
19 1 5 THR HA 1 37 CYS H 6.000 . 6.000 5.995 5.523 6.027 0.027 25 0 "[ . 1 . 2 . 3 . 4 ]" 1
20 1 5 THR MG 1 37 CYS H 6.000 . 6.000 3.283 2.048 4.854 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
21 1 5 THR MG 1 37 CYS QB 5.000 . 5.000 2.804 1.708 5.001 0.001 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
22 1 6 THR HA 1 7 GLY H 2.500 . 2.500 2.219 2.137 2.500 0.000 36 0 "[ . 1 . 2 . 3 . 4 ]" 1
23 1 6 THR HB 1 7 GLY H 5.000 . 5.000 3.309 2.465 4.145 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
24 1 6 THR MG 1 7 GLY H 5.000 . 5.000 3.520 1.951 4.148 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
25 1 6 THR HA 1 10 CYS QB 5.000 . 5.000 3.395 2.253 4.770 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
26 1 6 THR MG 1 12 GLN HA 6.000 . 6.000 4.802 1.931 6.004 0.004 34 0 "[ . 1 . 2 . 3 . 4 ]" 1
27 1 6 THR MG 1 13 CYS H 6.000 . 6.000 5.570 3.401 6.005 0.005 25 0 "[ . 1 . 2 . 3 . 4 ]" 1
28 1 7 GLY H 1 8 PRO QD 6.000 . 6.000 4.340 4.103 4.391 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
29 1 7 GLY QA 1 8 PRO QD 3.500 . 3.500 2.049 1.965 2.090 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
30 1 7 GLY H 1 10 CYS QB 5.000 . 5.000 3.214 1.906 5.002 0.002 10 0 "[ . 1 . 2 . 3 . 4 ]" 1
31 1 7 GLY H 1 37 CYS QB 5.000 . 5.000 4.347 2.972 5.004 0.004 8 0 "[ . 1 . 2 . 3 . 4 ]" 1
32 1 7 GLY QA 1 37 CYS QB 5.000 . 5.000 3.040 1.862 4.129 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
33 1 8 PRO HA 1 9 CYS H 5.000 . 5.000 3.477 2.626 3.575 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
34 1 8 PRO QB 1 9 CYS H 5.000 . 5.000 3.129 2.001 4.011 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
35 1 8 PRO QG 1 9 CYS H 5.000 . 5.000 2.641 1.968 4.451 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
36 1 8 PRO QD 1 9 CYS H 5.000 . 5.000 2.646 2.228 4.104 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
37 1 8 PRO QB 1 22 CYS HA 6.000 . 6.000 3.817 2.471 5.204 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
38 1 8 PRO QB 1 22 CYS QB 5.000 . 5.000 2.915 1.799 5.002 0.002 9 0 "[ . 1 . 2 . 3 . 4 ]" 1
39 1 8 PRO QG 1 22 CYS QB 6.000 . 6.000 3.760 2.543 5.711 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
40 1 8 PRO QD 1 37 CYS QB 5.000 . 5.000 3.857 2.221 5.003 0.003 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
41 1 8 PRO QD 1 38 GLU HA 5.000 . 5.000 3.729 1.986 5.006 0.006 22 0 "[ . 1 . 2 . 3 . 4 ]" 1
42 1 8 PRO QG 1 39 CYS H 5.000 . 5.000 3.238 1.913 5.002 0.002 36 0 "[ . 1 . 2 . 3 . 4 ]" 1
43 1 8 PRO QD 1 39 CYS H 5.000 . 5.000 3.805 2.491 5.002 0.002 29 0 "[ . 1 . 2 . 3 . 4 ]" 1
44 1 8 PRO QB 1 39 CYS QB 5.000 . 5.000 3.874 1.962 5.006 0.006 9 0 "[ . 1 . 2 . 3 . 4 ]" 1
45 1 8 PRO QG 1 39 CYS QB 5.000 . 5.000 3.011 1.849 4.702 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
46 1 9 CYS H 1 10 CYS H 3.500 . 3.500 2.877 1.966 3.515 0.015 33 0 "[ . 1 . 2 . 3 . 4 ]" 1
47 1 9 CYS HA 1 10 CYS H 5.000 . 5.000 2.938 2.461 3.522 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
48 1 9 CYS QB 1 10 CYS H 6.000 . 6.000 3.669 2.778 4.019 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
49 1 9 CYS QB 1 15 LEU QD 6.000 . 6.000 3.706 2.320 5.297 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
50 1 9 CYS HA 1 16 LYS QB 5.000 . 5.000 3.038 2.253 4.037 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
51 1 9 CYS HA 1 16 LYS QG 5.000 . 5.000 3.847 2.504 5.001 0.001 19 0 "[ . 1 . 2 . 3 . 4 ]" 1
52 1 9 CYS HA 1 16 LYS QD 5.000 . 5.000 3.062 1.946 5.000 0.000 19 0 "[ . 1 . 2 . 3 . 4 ]" 1
53 1 9 CYS HA 1 16 LYS QE 5.000 . 5.000 3.930 1.884 5.001 0.001 6 0 "[ . 1 . 2 . 3 . 4 ]" 1
54 1 9 CYS H 1 37 CYS HA 5.000 . 5.000 3.651 2.693 4.503 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
55 1 9 CYS H 1 37 CYS QB 5.000 . 5.000 3.918 3.005 5.009 0.009 11 0 "[ . 1 . 2 . 3 . 4 ]" 1
56 1 9 CYS QB 1 37 CYS HA 3.500 . 3.500 1.996 1.832 2.899 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
57 1 9 CYS H 1 38 GLU HA 6.000 . 6.000 4.907 2.963 6.004 0.004 10 0 "[ . 1 . 2 . 3 . 4 ]" 1
58 1 9 CYS QB 1 38 GLU H 6.000 . 6.000 4.079 3.019 4.926 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
59 1 9 CYS QB 1 38 GLU HA 6.000 . 6.000 4.259 3.449 5.375 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
60 1 9 CYS QB 1 39 CYS HA 6.000 . 6.000 3.788 2.761 4.759 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
61 1 10 CYS H 1 11 ARG H 5.000 . 5.000 4.249 3.771 4.561 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
62 1 10 CYS HA 1 11 ARG H 3.500 . 3.500 2.246 2.119 2.604 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
63 1 10 CYS QB 1 11 ARG H 5.000 . 5.000 3.015 2.146 3.838 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
64 1 10 CYS QB 1 13 CYS H 5.000 . 5.000 4.149 2.763 5.014 0.014 34 0 "[ . 1 . 2 . 3 . 4 ]" 1
65 1 10 CYS HA 1 14 LYS H 5.000 . 5.000 4.263 3.654 5.007 0.007 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
66 1 10 CYS QB 1 14 LYS H 6.000 . 6.000 3.371 2.355 4.411 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
67 1 10 CYS H 1 15 LEU QD 6.000 . 6.000 5.528 3.979 6.026 0.026 22 0 "[ . 1 . 2 . 3 . 4 ]" 1
68 1 10 CYS HA 1 15 LEU H 5.000 . 5.000 4.853 4.188 5.024 0.024 15 0 "[ . 1 . 2 . 3 . 4 ]" 1
69 1 10 CYS HA 1 15 LEU HA 5.000 . 5.000 2.815 1.903 3.378 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
70 1 10 CYS HA 1 15 LEU QB 6.000 . 6.000 4.747 3.658 5.380 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
71 1 10 CYS HA 1 15 LEU QD 5.000 . 5.000 4.207 3.309 4.863 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
72 1 10 CYS QB 1 15 LEU HA 5.000 . 5.000 3.412 1.905 4.759 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
73 1 10 CYS QB 1 15 LEU QB 6.000 . 6.000 5.009 3.254 6.023 0.023 20 0 "[ . 1 . 2 . 3 . 4 ]" 1
74 1 10 CYS QB 1 15 LEU QD 6.000 . 6.000 4.184 2.300 5.329 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
75 1 10 CYS H 1 16 LYS QB 5.000 . 5.000 4.019 2.797 5.013 0.013 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
76 1 10 CYS H 1 16 LYS QG 6.000 . 6.000 3.847 2.113 5.796 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
77 1 10 CYS H 1 16 LYS QE 5.000 . 5.000 3.770 1.903 5.003 0.003 3 0 "[ . 1 . 2 . 3 . 4 ]" 1
78 1 10 CYS HA 1 16 LYS H 3.500 . 3.500 2.270 1.870 3.263 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
79 1 10 CYS HA 1 16 LYS QB 5.000 . 5.000 3.297 2.413 4.383 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
80 1 10 CYS HA 1 16 LYS QG 5.000 . 5.000 3.115 1.992 5.002 0.002 37 0 "[ . 1 . 2 . 3 . 4 ]" 1
81 1 10 CYS HA 1 16 LYS QD 6.000 . 6.000 4.081 2.576 5.390 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
82 1 10 CYS HA 1 16 LYS QE 6.000 . 6.000 4.307 2.538 5.334 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
83 1 10 CYS QB 1 16 LYS H 5.000 . 5.000 3.943 2.542 5.005 0.005 39 0 "[ . 1 . 2 . 3 . 4 ]" 1
84 1 10 CYS H 1 37 CYS HA 5.000 . 5.000 4.376 2.787 5.024 0.024 4 0 "[ . 1 . 2 . 3 . 4 ]" 1
85 1 10 CYS H 1 37 CYS QB 5.000 . 5.000 4.461 2.376 5.013 0.013 13 0 "[ . 1 . 2 . 3 . 4 ]" 1
86 1 10 CYS QB 1 37 CYS HA 6.000 . 6.000 3.977 2.325 5.110 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
87 1 10 CYS QB 1 37 CYS QB 6.000 . 6.000 3.118 1.899 4.236 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
88 1 11 ARG H 1 11 ARG QG 5.000 . 5.000 3.518 1.947 4.226 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
89 1 11 ARG H 1 11 ARG QD 5.000 . 5.000 4.295 1.961 4.891 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
90 1 11 ARG HA 1 12 GLN H 5.000 . 5.000 2.929 2.145 3.566 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
91 1 11 ARG QB 1 12 GLN H 6.000 . 6.000 2.980 1.885 4.018 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
92 1 11 ARG QG 1 12 GLN H 6.000 . 6.000 3.749 1.986 4.663 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
93 1 11 ARG HA 1 13 CYS H 5.000 . 5.000 4.559 3.103 5.068 0.068 20 0 "[ . 1 . 2 . 3 . 4 ]" 1
94 1 11 ARG H 1 14 LYS H 3.500 . 3.500 3.137 2.343 3.522 0.022 32 0 "[ . 1 . 2 . 3 . 4 ]" 1
95 1 11 ARG H 1 14 LYS QB 5.000 . 5.000 4.102 3.417 4.951 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
96 1 11 ARG H 1 15 LEU HA 5.000 . 5.000 4.190 3.385 5.031 0.031 40 0 "[ . 1 . 2 . 3 . 4 ]" 1
97 1 11 ARG H 1 15 LEU QD 6.000 . 6.000 5.410 4.553 6.001 0.001 25 0 "[ . 1 . 2 . 3 . 4 ]" 1
98 1 11 ARG H 1 16 LYS H 5.000 . 5.000 3.680 2.902 4.920 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
99 1 11 ARG H 1 16 LYS QG 5.000 . 5.000 3.144 1.985 5.003 0.003 1 0 "[ . 1 . 2 . 3 . 4 ]" 1
100 1 11 ARG H 1 16 LYS QE 5.000 . 5.000 4.101 2.235 5.000 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
101 1 12 GLN H 1 12 GLN QG 5.000 . 5.000 3.646 2.064 4.404 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
102 1 12 GLN H 1 13 CYS H 5.000 . 5.000 2.604 1.730 3.907 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
103 1 12 GLN HA 1 13 CYS H 3.500 . 3.500 3.391 3.093 3.553 0.053 33 0 "[ . 1 . 2 . 3 . 4 ]" 1
104 1 12 GLN QB 1 13 CYS H 3.500 . 3.500 2.934 1.956 3.597 0.097 21 0 "[ . 1 . 2 . 3 . 4 ]" 1
105 1 12 GLN QG 1 13 CYS H 5.000 . 5.000 4.146 2.194 4.854 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
106 1 12 GLN HA 1 14 LYS H 6.000 . 6.000 4.960 4.470 5.526 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
107 1 12 GLN QB 1 14 LYS H 6.000 . 6.000 4.441 3.593 5.177 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
108 1 13 CYS H 1 14 LYS H 3.500 . 3.500 2.093 1.836 2.622 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
109 1 13 CYS H 1 14 LYS QG 6.000 . 6.000 4.986 3.324 6.002 0.002 21 0 "[ . 1 . 2 . 3 . 4 ]" 1
110 1 13 CYS HA 1 14 LYS H 5.000 . 5.000 2.993 2.666 3.574 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
111 1 13 CYS QB 1 14 LYS H 5.000 . 5.000 3.636 2.169 4.027 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
112 1 14 LYS H 1 14 LYS QG 5.000 . 5.000 3.935 2.703 4.363 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
113 1 14 LYS H 1 15 LEU H 5.000 . 5.000 4.232 3.847 4.484 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
114 1 14 LYS HA 1 15 LEU H 2.500 . 2.500 2.237 2.136 2.506 0.006 1 0 "[ . 1 . 2 . 3 . 4 ]" 1
115 1 14 LYS QB 1 15 LEU H 5.000 . 5.000 3.241 2.168 3.827 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
116 1 14 LYS QG 1 15 LEU H 5.000 . 5.000 3.192 1.923 4.696 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
117 1 14 LYS H 1 16 LYS HA 6.000 . 6.000 6.020 5.847 6.072 0.072 15 0 "[ . 1 . 2 . 3 . 4 ]" 1
118 1 15 LEU H 1 15 LEU HG 5.000 . 5.000 3.228 1.955 4.551 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
119 1 15 LEU H 1 15 LEU QD 5.000 . 5.000 3.074 1.780 3.694 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
120 1 15 LEU HA 1 16 LYS H 2.500 . 2.500 2.157 2.136 2.317 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
121 1 15 LEU HA 1 16 LYS QG 6.000 . 6.000 4.741 3.823 5.853 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
122 1 15 LEU QB 1 16 LYS H 5.000 . 5.000 3.430 2.576 3.862 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
123 1 15 LEU QD 1 16 LYS H 5.000 . 5.000 3.183 2.117 4.489 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
124 1 15 LEU QD 1 18 ALA H 6.000 . 6.000 5.312 3.726 6.008 0.008 12 0 "[ . 1 . 2 . 3 . 4 ]" 1
125 1 15 LEU QD 1 34 GLY H 5.000 . 5.000 3.973 2.845 5.010 0.010 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
126 1 15 LEU QB 1 34 GLY H 6.000 . 6.000 5.210 3.902 6.006 0.006 37 0 "[ . 1 . 2 . 3 . 4 ]" 1
127 1 15 LEU QD 1 35 ARG H 5.000 . 5.000 2.943 2.212 4.141 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
128 1 15 LEU QD 1 35 ARG HA 5.000 . 5.000 2.710 1.811 3.743 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
129 1 15 LEU QB 1 36 SER H 6.000 . 6.000 4.629 3.085 5.695 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
130 1 15 LEU QD 1 36 SER H 5.000 . 5.000 2.717 1.909 3.738 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
131 1 15 LEU QD 1 36 SER HA 5.000 . 5.000 2.077 1.811 3.555 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
132 1 15 LEU QD 1 36 SER QB 5.000 . 5.000 3.539 3.187 4.784 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
133 1 15 LEU QB 1 37 CYS H 6.000 . 6.000 5.126 2.725 6.004 0.004 36 0 "[ . 1 . 2 . 3 . 4 ]" 1
134 1 15 LEU QD 1 37 CYS H 5.000 . 5.000 2.973 1.954 4.493 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
135 1 15 LEU QD 1 37 CYS HA 5.000 . 5.000 3.255 1.958 5.009 0.009 34 0 "[ . 1 . 2 . 3 . 4 ]" 1
136 1 15 LEU QD 1 38 GLU H 6.000 . 6.000 4.558 3.785 6.013 0.013 22 0 "[ . 1 . 2 . 3 . 4 ]" 1
137 1 16 LYS H 1 16 LYS QG 5.000 . 5.000 3.051 2.190 4.007 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
138 1 16 LYS H 1 16 LYS QD 5.000 . 5.000 4.036 2.997 4.588 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
139 1 16 LYS H 1 17 PRO QD 6.000 . 6.000 4.370 4.308 4.416 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
140 1 16 LYS HA 1 17 PRO QD 2.500 . 2.500 2.097 1.938 2.289 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
141 1 16 LYS QG 1 17 PRO QD 6.000 . 6.000 2.411 1.828 3.519 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
142 1 16 LYS HA 1 20 THR MG 5.000 . 5.000 4.978 4.373 5.012 0.012 12 0 "[ . 1 . 2 . 3 . 4 ]" 1
143 1 16 LYS QB 1 20 THR HB 5.000 . 5.000 3.053 2.422 5.004 0.004 36 0 "[ . 1 . 2 . 3 . 4 ]" 1
144 1 16 LYS QB 1 20 THR MG 5.000 . 5.000 3.029 2.509 3.820 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
145 1 16 LYS QD 1 20 THR MG 5.000 . 5.000 2.341 1.826 3.750 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
146 1 16 LYS QE 1 20 THR MG 5.000 . 5.000 3.330 1.718 4.765 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
147 1 16 LYS QB 1 32 CYS QB 6.000 . 6.000 3.419 2.335 4.236 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
148 1 17 PRO HA 1 18 ALA H 2.200 . 2.200 2.179 2.148 2.221 0.021 2 0 "[ . 1 . 2 . 3 . 4 ]" 1
149 1 17 PRO QB 1 18 ALA H 3.500 . 3.500 3.194 2.955 3.503 0.003 36 0 "[ . 1 . 2 . 3 . 4 ]" 1
150 1 17 PRO QG 1 18 ALA H 5.000 . 5.000 4.642 4.490 4.815 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
151 1 17 PRO HA 1 18 ALA MB 5.000 . 5.000 3.994 3.954 4.048 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
152 1 17 PRO QB 1 18 ALA MB 5.000 . 5.000 4.334 4.044 4.659 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
153 1 17 PRO QB 1 19 GLY H 6.000 . 6.000 5.233 4.586 5.857 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
154 1 17 PRO QB 1 20 THR H 5.000 . 5.000 4.624 3.702 5.007 0.007 40 0 "[ . 1 . 2 . 3 . 4 ]" 1
155 1 17 PRO QG 1 20 THR H 6.000 . 6.000 5.275 3.650 6.008 0.008 36 0 "[ . 1 . 2 . 3 . 4 ]" 1
156 1 17 PRO QD 1 20 THR MG 5.000 . 5.000 3.341 2.660 4.125 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
157 1 18 ALA H 1 19 GLY H 5.000 . 5.000 4.492 4.304 4.655 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
158 1 18 ALA HA 1 19 GLY H 2.500 . 2.500 2.198 2.141 2.453 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
159 1 18 ALA MB 1 19 GLY H 5.000 . 5.000 3.129 2.286 3.483 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
160 1 18 ALA HA 1 19 GLY QA 5.000 . 5.000 3.938 3.894 4.090 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
161 1 18 ALA MB 1 19 GLY QA 5.000 . 5.000 3.703 3.458 3.834 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
162 1 18 ALA H 1 20 THR H 6.000 . 6.000 5.196 4.776 5.621 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
163 1 18 ALA MB 1 20 THR H 5.000 . 5.000 4.642 4.141 5.002 0.002 33 0 "[ . 1 . 2 . 3 . 4 ]" 1
164 1 18 ALA HA 1 20 THR H 5.000 . 5.000 3.527 3.140 3.870 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
165 1 18 ALA H 1 32 CYS QB 6.000 . 6.000 5.224 4.178 6.007 0.007 12 0 "[ . 1 . 2 . 3 . 4 ]" 1
166 1 18 ALA HA 1 32 CYS H 6.000 . 6.000 5.018 3.952 5.899 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
167 1 18 ALA HA 1 33 THR H 6.000 . 6.000 4.454 3.857 5.005 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
168 1 18 ALA HA 1 33 THR HA 6.000 . 6.000 3.509 2.997 4.881 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
169 1 18 ALA HA 1 33 THR MG 5.000 . 5.000 5.002 4.809 5.042 0.042 39 0 "[ . 1 . 2 . 3 . 4 ]" 1
170 1 18 ALA MB 1 33 THR H 6.000 . 6.000 4.893 4.080 5.330 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
171 1 18 ALA MB 1 33 THR HA 5.000 . 5.000 3.077 2.042 4.413 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
172 1 18 ALA H 1 34 GLY H 5.000 . 5.000 4.663 3.783 5.007 0.007 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
173 1 18 ALA H 1 34 GLY QA 3.500 . 3.500 2.849 2.079 3.502 0.002 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
174 1 18 ALA HA 1 34 GLY QA 5.000 . 5.000 2.583 1.969 3.364 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
175 1 18 ALA MB 1 34 GLY H 5.000 . 5.000 3.507 2.856 4.108 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
176 1 18 ALA MB 1 34 GLY QA 5.000 . 5.000 2.283 1.819 3.054 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
177 1 18 ALA MB 1 35 ARG H 6.000 . 6.000 4.678 4.258 5.241 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
178 1 19 GLY H 1 20 THR H 3.500 . 3.500 2.199 1.945 2.784 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
179 1 19 GLY QA 1 20 THR H 3.500 . 3.500 2.867 2.793 2.931 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
180 1 19 GLY H 1 31 TYR HA 6.000 . 6.000 5.189 4.356 6.003 0.003 33 0 "[ . 1 . 2 . 3 . 4 ]" 1
181 1 19 GLY H 1 31 TYR QB 5.000 . 5.000 3.953 2.905 4.940 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
182 1 19 GLY H 1 31 TYR QD 5.000 . 5.000 4.879 3.985 5.009 0.009 39 0 "[ . 1 . 2 . 3 . 4 ]" 1
183 1 19 GLY QA 1 31 TYR QB 5.000 . 5.000 2.690 1.963 3.909 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
184 1 19 GLY QA 1 31 TYR QD 5.000 . 5.000 3.314 2.111 4.032 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
185 1 19 GLY QA 1 31 TYR QE 6.000 . 6.000 4.673 3.604 5.375 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
186 1 19 GLY H 1 32 CYS H 5.000 . 5.000 3.452 2.577 4.262 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
187 1 19 GLY H 1 32 CYS QB 5.000 . 5.000 3.007 2.196 3.896 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
188 1 19 GLY QA 1 32 CYS H 5.000 . 5.000 3.729 3.097 4.858 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
189 1 19 GLY H 1 33 THR HA 5.000 . 5.000 3.616 2.770 4.567 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
190 1 20 THR H 1 21 THR H 5.000 . 5.000 4.373 4.180 4.598 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
191 1 20 THR H 1 21 THR MG 6.000 . 6.000 5.846 5.511 6.024 0.024 32 0 "[ . 1 . 2 . 3 . 4 ]" 1
192 1 20 THR HA 1 21 THR H 2.500 . 2.500 2.212 2.139 2.524 0.024 26 0 "[ . 1 . 2 . 3 . 4 ]" 1
193 1 20 THR HB 1 21 THR H 5.000 . 5.000 4.073 2.617 4.433 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
194 1 20 THR MG 1 21 THR H 5.000 . 5.000 2.815 1.904 3.291 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
195 1 20 THR MG 1 21 THR HA 5.000 . 5.000 4.350 3.909 4.657 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
196 1 20 THR MG 1 21 THR HB 5.000 . 5.000 4.834 4.289 5.016 0.016 22 0 "[ . 1 . 2 . 3 . 4 ]" 1
197 1 20 THR MG 1 22 CYS HA 6.000 . 6.000 4.419 4.030 5.305 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
198 1 20 THR MG 1 22 CYS QB 6.000 . 6.000 5.042 3.977 6.001 0.001 23 0 "[ . 1 . 2 . 3 . 4 ]" 1
199 1 20 THR H 1 31 TYR HA 6.000 . 6.000 4.508 3.727 5.418 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
200 1 20 THR H 1 31 TYR QB 5.000 . 5.000 4.246 3.179 5.002 0.002 31 0 "[ . 1 . 2 . 3 . 4 ]" 1
201 1 20 THR HA 1 31 TYR QD 6.000 . 6.000 3.524 2.301 4.853 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
202 1 20 THR H 1 32 CYS H 5.000 . 5.000 2.824 2.195 3.397 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
203 1 20 THR H 1 32 CYS HA 5.000 . 5.000 4.793 4.140 5.018 0.018 36 0 "[ . 1 . 2 . 3 . 4 ]" 1
204 1 20 THR HA 1 32 CYS H 5.000 . 5.000 4.161 3.683 4.546 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
205 1 20 THR H 1 32 CYS QB 5.000 . 5.000 2.490 1.850 3.131 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
206 1 20 THR HB 1 32 CYS H 5.000 . 5.000 3.925 3.125 5.012 0.012 36 0 "[ . 1 . 2 . 3 . 4 ]" 1
207 1 20 THR HB 1 32 CYS QB 5.000 . 5.000 2.739 1.960 4.117 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
208 1 20 THR MG 1 32 CYS H 5.000 . 5.000 4.516 2.806 4.972 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
209 1 20 THR MG 1 32 CYS QB 5.000 . 5.000 3.775 1.795 4.334 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
210 1 21 THR HA 1 22 CYS H 3.500 . 3.500 2.255 2.139 2.476 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
211 1 21 THR HB 1 22 CYS H 5.000 . 5.000 3.469 2.448 4.195 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
212 1 21 THR MG 1 22 CYS H 5.000 . 5.000 3.295 2.373 4.279 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
213 1 21 THR MG 1 22 CYS HA 5.000 . 5.000 4.768 3.865 5.021 0.021 32 0 "[ . 1 . 2 . 3 . 4 ]" 1
214 1 21 THR MG 1 23 TRP H 5.000 . 5.000 3.895 3.081 5.001 0.001 9 0 "[ . 1 . 2 . 3 . 4 ]" 1
215 1 21 THR MG 1 24 ARG QD 5.000 . 5.000 3.289 1.709 5.001 0.001 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
216 1 21 THR MG 1 24 ARG HE 6.000 . 6.000 4.426 1.942 6.002 0.002 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
217 1 21 THR MG 1 29 SER QB 5.000 . 5.000 3.578 1.870 5.004 0.004 36 0 "[ . 1 . 2 . 3 . 4 ]" 1
218 1 21 THR HA 1 30 HIS H 6.000 . 6.000 4.358 3.266 5.728 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
219 1 21 THR MG 1 30 HIS H 5.000 . 5.000 3.523 1.830 5.005 0.005 36 0 "[ . 1 . 2 . 3 . 4 ]" 1
220 1 21 THR H 1 31 TYR QD 5.000 . 5.000 3.153 1.997 4.951 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
221 1 21 THR H 1 31 TYR QE 6.000 . 6.000 3.805 2.604 6.000 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
222 1 21 THR HA 1 31 TYR HA 5.000 . 5.000 2.090 1.972 2.673 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
223 1 21 THR HA 1 31 TYR QD 3.500 . 3.500 3.303 2.709 3.502 0.002 38 0 "[ . 1 . 2 . 3 . 4 ]" 1
224 1 21 THR HA 1 31 TYR QE 5.000 . 5.000 4.623 3.722 5.002 0.002 43 0 "[ . 1 . 2 . 3 . 4 ]" 1
225 1 21 THR HB 1 31 TYR QD 6.000 . 6.000 4.387 2.860 5.666 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
226 1 21 THR HB 1 31 TYR QE 6.000 . 6.000 4.497 3.267 5.961 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
227 1 21 THR MG 1 31 TYR HA 6.000 . 6.000 3.397 2.246 4.674 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
228 1 21 THR MG 1 31 TYR QD 5.000 . 5.000 3.208 2.071 4.915 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
229 1 21 THR MG 1 31 TYR QE 5.000 . 5.000 3.037 2.099 4.910 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
230 1 21 THR HA 1 32 CYS H 3.500 . 3.500 3.319 2.605 3.514 0.014 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
231 1 21 THR MG 1 32 CYS H 5.000 . 5.000 4.783 4.348 5.036 0.036 39 0 "[ . 1 . 2 . 3 . 4 ]" 1
232 1 22 CYS H 1 23 TRP H 5.000 . 5.000 2.391 1.986 4.085 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
233 1 22 CYS HA 1 23 TRP H 5.000 . 5.000 3.402 2.182 3.571 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
234 1 22 CYS H 1 30 HIS H 6.000 . 6.000 3.844 2.613 6.000 0.000 44 0 "[ . 1 . 2 . 3 . 4 ]" 1
235 1 22 CYS H 1 31 TYR HA 5.000 . 5.000 3.725 2.577 4.660 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
236 1 22 CYS H 1 31 TYR QD 6.000 . 6.000 5.259 4.659 5.694 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
237 1 22 CYS H 1 32 CYS H 5.000 . 5.000 4.643 3.577 5.005 0.005 25 0 "[ . 1 . 2 . 3 . 4 ]" 1
238 1 22 CYS QB 1 32 CYS H 6.000 . 6.000 5.084 3.579 6.003 0.003 40 0 "[ . 1 . 2 . 3 . 4 ]" 1
239 1 22 CYS HA 1 39 CYS QB 6.000 . 6.000 5.278 3.897 6.019 0.019 33 0 "[ . 1 . 2 . 3 . 4 ]" 1
240 1 22 CYS QB 1 39 CYS HA 5.000 . 5.000 4.631 3.737 5.009 0.009 7 0 "[ . 1 . 2 . 3 . 4 ]" 1
241 1 22 CYS QB 1 39 CYS QB 6.000 . 6.000 3.245 1.853 4.066 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
242 1 23 TRP HA 1 24 ARG H 3.500 . 3.500 2.623 2.138 3.551 0.051 39 0 "[ . 1 . 2 . 3 . 4 ]" 1
243 1 23 TRP HD1 1 25 THR MG 6.000 . 6.000 5.124 4.020 5.998 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
244 1 23 TRP HE1 1 25 THR MG 5.000 . 5.000 4.268 2.779 5.002 0.002 19 0 "[ . 1 . 2 . 3 . 4 ]" 1
245 1 23 TRP HZ2 1 25 THR MG 5.000 . 5.000 3.676 2.220 4.960 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
246 1 23 TRP HH2 1 25 THR MG 6.000 . 6.000 3.855 2.371 6.001 0.001 10 0 "[ . 1 . 2 . 3 . 4 ]" 1
247 1 23 TRP QB 1 30 HIS H 5.000 . 5.000 4.195 2.288 5.018 0.018 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
248 1 23 TRP QB 1 30 HIS QB 6.000 . 6.000 3.579 1.897 5.467 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
249 1 23 TRP QB 1 30 HIS HD2 6.000 . 6.000 4.115 2.030 5.714 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
250 1 24 ARG HA 1 25 THR H 3.500 . 3.500 2.252 2.137 3.504 0.004 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
251 1 24 ARG QB 1 25 THR H 5.000 . 5.000 3.443 2.345 4.041 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
252 1 24 ARG QG 1 25 THR H 5.000 . 5.000 3.698 2.006 4.591 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
253 1 24 ARG HA 1 28 SER H 6.000 . 6.000 4.819 3.486 6.006 0.006 13 0 "[ . 1 . 2 . 3 . 4 ]" 1
254 1 24 ARG HA 1 30 HIS H 6.000 . 6.000 4.279 2.116 6.000 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
255 1 24 ARG HA 1 30 HIS HD2 6.000 . 6.000 5.300 2.266 6.001 0.001 10 0 "[ . 1 . 2 . 3 . 4 ]" 1
256 1 25 THR H 1 26 SER H 5.000 . 5.000 2.851 1.979 4.386 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
257 1 25 THR HA 1 26 SER H 3.500 . 3.500 3.100 2.386 3.538 0.038 17 0 "[ . 1 . 2 . 3 . 4 ]" 1
258 1 25 THR MG 1 26 SER H 5.000 . 5.000 3.492 1.932 4.462 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
259 1 25 THR H 1 27 VAL H 6.000 . 6.000 3.900 2.601 5.072 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
260 1 25 THR H 1 28 SER H 5.000 . 5.000 3.584 2.653 4.601 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
261 1 26 SER H 1 27 VAL H 3.500 . 3.500 2.475 1.977 3.525 0.025 7 0 "[ . 1 . 2 . 3 . 4 ]" 1
262 1 26 SER HA 1 27 VAL H 3.500 . 3.500 3.256 2.591 3.551 0.051 32 0 "[ . 1 . 2 . 3 . 4 ]" 1
263 1 26 SER QB 1 27 VAL H 5.000 . 5.000 3.194 2.084 4.007 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
264 1 26 SER HA 1 27 VAL QG 6.000 . 6.000 4.430 3.852 4.860 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
265 1 26 SER QB 1 27 VAL MG1 6.000 . 6.000 4.042 2.884 5.330 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
266 1 26 SER QB 1 27 VAL MG2 6.000 . 6.000 4.201 2.237 5.485 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
267 1 26 SER H 1 28 SER H 5.000 . 5.000 3.458 2.515 4.925 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
268 1 26 SER QB 1 28 SER H 6.000 . 6.000 4.896 3.603 5.627 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
269 1 27 VAL H 1 28 SER H 2.500 . 2.500 2.086 1.946 2.501 0.001 4 0 "[ . 1 . 2 . 3 . 4 ]" 1
270 1 27 VAL HA 1 28 SER H 3.500 . 3.500 3.430 2.679 3.540 0.040 42 0 "[ . 1 . 2 . 3 . 4 ]" 1
271 1 27 VAL HB 1 28 SER H 5.000 . 5.000 3.633 2.464 4.652 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
272 1 27 VAL QG 1 28 SER H 5.000 . 5.000 2.590 1.932 3.752 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
273 1 27 VAL MG1 1 28 SER QB 5.000 . 5.000 3.613 2.276 4.992 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
274 1 27 VAL MG2 1 28 SER QB 5.000 . 5.000 4.287 2.495 5.004 0.004 20 0 "[ . 1 . 2 . 3 . 4 ]" 1
275 1 28 SER HA 1 29 SER H 3.500 . 3.500 2.550 2.139 3.537 0.037 4 0 "[ . 1 . 2 . 3 . 4 ]" 1
276 1 28 SER QB 1 29 SER H 5.000 . 5.000 3.007 1.988 3.949 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
277 1 28 SER QB 1 30 HIS HD2 6.000 . 6.000 3.397 1.977 6.007 0.007 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
278 1 29 SER H 1 30 HIS H 5.000 . 5.000 3.719 1.982 4.577 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
279 1 29 SER HA 1 30 HIS H 3.500 . 3.500 2.284 2.139 3.531 0.031 44 0 "[ . 1 . 2 . 3 . 4 ]" 1
280 1 29 SER H 1 30 HIS HD2 6.000 . 6.000 3.278 2.008 4.827 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
281 1 29 SER QB 1 30 HIS H 5.000 . 5.000 3.560 2.411 4.030 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
282 1 29 SER QB 1 31 TYR QE 6.000 . 6.000 3.703 2.318 5.426 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
283 1 30 HIS H 1 30 HIS HD2 5.000 . 5.000 2.799 2.071 3.831 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
284 1 30 HIS HA 1 31 TYR H 3.500 . 3.500 2.491 2.146 3.515 0.015 25 0 "[ . 1 . 2 . 3 . 4 ]" 1
285 1 30 HIS HA 1 31 TYR QD 5.000 . 5.000 4.362 2.675 5.002 0.002 38 0 "[ . 1 . 2 . 3 . 4 ]" 1
286 1 30 HIS QB 1 31 TYR H 5.000 . 5.000 3.087 1.932 3.859 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
287 1 30 HIS QB 1 40 PRO QD 6.000 . 6.000 3.776 2.011 5.886 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
288 1 30 HIS QB 1 40 PRO QG 6.000 . 6.000 4.365 1.985 5.993 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
289 1 30 HIS HE1 1 41 SER HA 5.000 . 5.000 3.453 1.995 5.001 0.001 43 0 "[ . 1 . 2 . 3 . 4 ]" 1
290 1 30 HIS HE1 1 41 SER QB 6.000 . 6.000 4.645 2.640 6.001 0.001 26 0 "[ . 1 . 2 . 3 . 4 ]" 1
291 1 30 HIS HE1 1 42 TYR H 6.000 . 6.000 4.655 3.049 6.000 0.000 3 0 "[ . 1 . 2 . 3 . 4 ]" 1
292 1 30 HIS HD2 1 43 PRO HA 6.000 . 6.000 4.040 2.000 5.998 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
293 1 30 HIS HD2 1 43 PRO QB 6.000 . 6.000 4.733 2.910 6.001 0.001 39 0 "[ . 1 . 2 . 3 . 4 ]" 1
294 1 30 HIS HA 1 44 GLY H 6.000 . 6.000 3.758 2.059 6.000 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
295 1 31 TYR H 1 31 TYR QD 5.000 . 5.000 3.277 2.184 4.198 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
296 1 31 TYR H 1 32 CYS H 6.000 . 6.000 4.419 3.640 4.638 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
297 1 31 TYR HA 1 32 CYS H 2.500 . 2.500 2.256 2.140 2.464 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
298 1 31 TYR QB 1 32 CYS H 5.000 . 5.000 2.884 2.294 3.581 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
299 1 31 TYR QD 1 32 CYS H 5.000 . 5.000 3.440 2.790 4.060 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
300 1 32 CYS H 1 33 THR H 5.000 . 5.000 4.559 4.385 4.626 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
301 1 32 CYS HA 1 33 THR H 2.500 . 2.500 2.281 2.135 2.506 0.006 12 0 "[ . 1 . 2 . 3 . 4 ]" 1
302 1 32 CYS HA 1 33 THR MG 5.000 . 5.000 3.579 3.127 3.935 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
303 1 32 CYS QB 1 33 THR H 5.000 . 5.000 3.122 2.259 3.737 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
304 1 32 CYS H 1 34 GLY H 5.000 . 5.000 5.011 4.940 5.057 0.057 39 0 "[ . 1 . 2 . 3 . 4 ]" 1
305 1 32 CYS HA 1 34 GLY H 5.000 . 5.000 3.817 3.482 4.178 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
306 1 32 CYS QB 1 34 GLY H 5.000 . 5.000 2.543 2.055 3.219 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
307 1 32 CYS HA 1 39 CYS HA 6.000 . 6.000 4.255 3.688 5.170 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
308 1 32 CYS HA 1 40 PRO QG 5.000 . 5.000 4.443 3.225 5.003 0.003 37 0 "[ . 1 . 2 . 3 . 4 ]" 1
309 1 32 CYS HA 1 40 PRO QD 5.000 . 5.000 3.471 2.543 4.277 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
310 1 33 THR H 1 34 GLY H 3.500 . 3.500 2.492 2.266 2.708 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
311 1 33 THR H 1 34 GLY QA 6.000 . 6.000 4.280 4.050 4.481 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
312 1 33 THR HA 1 34 GLY H 5.000 . 5.000 3.179 3.021 3.386 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
313 1 33 THR HB 1 34 GLY H 6.000 . 6.000 4.497 4.254 4.581 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
314 1 33 THR MG 1 34 GLY H 5.000 . 5.000 3.539 2.460 4.355 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
315 1 33 THR H 1 35 ARG H 5.000 . 5.000 3.568 3.177 4.117 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
316 1 33 THR HB 1 35 ARG H 5.000 . 5.000 4.548 3.641 5.001 0.001 5 0 "[ . 1 . 2 . 3 . 4 ]" 1
317 1 33 THR HG1 1 35 ARG H 5.000 . 5.000 3.367 2.157 4.398 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
318 1 33 THR HG1 1 35 ARG QB 5.000 . 5.000 2.567 1.992 3.933 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
319 1 33 THR MG 1 35 ARG H 5.000 . 5.000 3.148 1.923 4.938 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
320 1 33 THR H 1 36 SER H 5.000 . 5.000 4.330 3.815 5.004 0.004 32 0 "[ . 1 . 2 . 3 . 4 ]" 1
321 1 33 THR HG1 1 36 SER H 5.000 . 5.000 4.253 2.090 5.006 0.006 15 0 "[ . 1 . 2 . 3 . 4 ]" 1
322 1 33 THR MG 1 36 SER H 6.000 . 6.000 3.627 2.030 5.472 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
323 1 33 THR MG 1 36 SER QB 5.000 . 5.000 4.435 3.445 5.005 0.005 24 0 "[ . 1 . 2 . 3 . 4 ]" 1
324 1 33 THR H 1 39 CYS HA 6.000 . 6.000 5.104 4.036 5.614 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
325 1 33 THR MG 1 39 CYS HA 5.000 . 5.000 4.889 3.598 5.007 0.007 6 0 "[ . 1 . 2 . 3 . 4 ]" 1
326 1 33 THR H 1 40 PRO QG 6.000 . 6.000 4.530 3.476 5.724 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
327 1 33 THR H 1 40 PRO QD 5.000 . 5.000 3.983 3.211 4.687 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
328 1 33 THR MG 1 40 PRO QG 5.000 . 5.000 3.135 1.856 4.587 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
329 1 33 THR MG 1 40 PRO QD 5.000 . 5.000 3.382 2.744 3.930 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
330 1 33 THR MG 1 42 TYR QE 6.000 . 6.000 5.455 2.429 6.001 0.001 10 0 "[ . 1 . 2 . 3 . 4 ]" 1
331 1 34 GLY H 1 35 ARG H 3.500 . 3.500 2.813 2.623 3.074 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
332 1 34 GLY QA 1 35 ARG H 5.000 . 5.000 2.807 2.565 2.876 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
333 1 34 GLY H 1 36 SER H 5.000 . 5.000 4.295 3.902 5.000 . 42 0 "[ . 1 . 2 . 3 . 4 ]" 1
334 1 34 GLY QA 1 36 SER H 5.000 . 5.000 4.184 3.637 4.941 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
335 1 35 ARG H 1 35 ARG QG 5.000 . 5.000 3.673 2.197 4.293 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
336 1 35 ARG H 1 36 SER H 2.500 . 2.500 2.031 1.910 2.503 0.003 6 0 "[ . 1 . 2 . 3 . 4 ]" 1
337 1 35 ARG H 1 36 SER QB 6.000 . 6.000 4.454 4.092 5.004 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
338 1 35 ARG HA 1 36 SER H 3.500 . 3.500 3.508 3.065 3.550 0.050 42 0 "[ . 1 . 2 . 3 . 4 ]" 1
339 1 35 ARG QB 1 36 SER H 5.000 . 5.000 2.697 1.961 3.671 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
340 1 35 ARG QG 1 36 SER H 5.000 . 5.000 4.063 1.946 4.551 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
341 1 36 SER H 1 37 CYS H 5.000 . 5.000 4.400 4.094 4.542 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
342 1 36 SER HA 1 37 CYS H 2.500 . 2.500 2.356 2.193 2.514 0.014 34 0 "[ . 1 . 2 . 3 . 4 ]" 1
343 1 36 SER QB 1 37 CYS H 3.500 . 3.500 2.779 2.201 3.507 0.007 2 0 "[ . 1 . 2 . 3 . 4 ]" 1
344 1 36 SER H 1 38 GLU H 5.000 . 5.000 4.898 4.427 5.010 0.010 40 0 "[ . 1 . 2 . 3 . 4 ]" 1
345 1 36 SER HA 1 38 GLU H 5.000 . 5.000 4.021 3.663 4.270 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
346 1 36 SER QB 1 38 GLU H 5.000 . 5.000 2.529 2.186 3.418 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
347 1 37 CYS H 1 38 GLU H 2.500 . 2.500 2.507 2.471 2.520 0.020 15 0 "[ . 1 . 2 . 3 . 4 ]" 1
348 1 37 CYS HA 1 38 GLU H 5.000 . 5.000 3.381 3.015 3.487 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
349 1 37 CYS QB 1 38 GLU H 5.000 . 5.000 3.114 2.796 3.706 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
350 1 38 GLU H 1 38 GLU QG 5.000 . 5.000 3.159 1.991 4.180 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
351 1 38 GLU H 1 39 CYS H 5.000 . 5.000 4.223 3.776 4.628 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
352 1 38 GLU HA 1 39 CYS H 2.500 . 2.500 2.221 2.140 2.501 0.001 12 0 "[ . 1 . 2 . 3 . 4 ]" 1
353 1 38 GLU QB 1 39 CYS H 5.000 . 5.000 3.652 2.205 4.022 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
354 1 38 GLU QG 1 39 CYS H 5.000 . 5.000 4.033 2.764 4.678 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
355 1 39 CYS HA 1 40 PRO QB 6.000 . 6.000 4.633 4.547 4.785 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
356 1 39 CYS HA 1 40 PRO QG 5.000 . 5.000 3.893 3.819 4.059 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
357 1 39 CYS HA 1 40 PRO QD 3.500 . 3.500 1.987 1.908 2.147 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
358 1 39 CYS QB 1 40 PRO QD 6.000 . 6.000 3.169 1.984 3.777 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
359 1 40 PRO HA 1 41 SER H 2.500 . 2.500 2.457 2.152 2.530 0.030 4 0 "[ . 1 . 2 . 3 . 4 ]" 1
360 1 40 PRO QB 1 41 SER H 5.000 . 5.000 2.525 2.308 3.962 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
361 1 40 PRO HA 1 42 TYR H 5.000 . 5.000 4.351 3.766 5.001 0.001 3 0 "[ . 1 . 2 . 3 . 4 ]" 1
362 1 40 PRO QB 1 42 TYR H 5.000 . 5.000 2.791 2.371 4.203 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
363 1 40 PRO QB 1 42 TYR QE 5.000 . 5.000 3.126 2.170 4.691 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
364 1 41 SER H 1 42 TYR H 3.500 . 3.500 2.742 1.995 3.505 0.005 29 0 "[ . 1 . 2 . 3 . 4 ]" 1
365 1 41 SER HA 1 42 TYR H 3.500 . 3.500 2.991 2.438 3.499 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
366 1 41 SER QB 1 42 TYR H 5.000 . 5.000 3.691 2.781 4.060 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
367 1 42 TYR H 1 42 TYR QD 5.000 . 5.000 2.991 2.143 3.807 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
368 1 42 TYR HA 1 43 PRO QD 3.500 . 3.500 2.061 1.949 2.206 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
369 1 42 TYR QD 1 43 PRO QD 6.000 . 6.000 3.629 2.586 4.177 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
370 1 43 PRO HA 1 44 GLY H 3.500 . 3.500 2.423 2.153 3.554 0.054 31 0 "[ . 1 . 2 . 3 . 4 ]" 1
371 1 43 PRO QB 1 44 GLY H 5.000 . 5.000 2.963 1.974 3.758 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
372 1 43 PRO QG 1 44 GLY H 6.000 . 6.000 4.295 2.467 4.815 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 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 10
_Distance_constraint_stats_list.Viol_count 23
_Distance_constraint_stats_list.Viol_total 1.431
_Distance_constraint_stats_list.Viol_max 0.010
_Distance_constraint_stats_list.Viol_rms 0.0006
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0014
_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 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 13 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 14 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 16 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 23 TRP 0.011 0.005 5 0 "[ . 1 . 2 . 3 . 4 ]"
1 25 THR 0.010 0.010 28 0 "[ . 1 . 2 . 3 . 4 ]"
1 26 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 27 VAL 0.010 0.010 28 0 "[ . 1 . 2 . 3 . 4 ]"
1 28 SER 0.022 0.005 5 0 "[ . 1 . 2 . 3 . 4 ]"
1 30 HIS 0.001 0.001 39 0 "[ . 1 . 2 . 3 . 4 ]"
1 31 TYR 0.012 0.003 38 0 "[ . 1 . 2 . 3 . 4 ]"
1 44 GLY 0.023 0.005 5 0 "[ . 1 . 2 . 3 . 4 ]"
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 9 CYS QB 1 16 LYS QB 6.000 . 6.000 3.495 2.707 4.610 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
2 1 13 CYS H 1 14 LYS QB 5.000 . 5.000 3.722 3.240 4.553 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
3 1 23 TRP HZ3 1 28 SER QB 5.000 . 5.000 3.830 2.162 5.005 0.005 5 0 "[ . 1 . 2 . 3 . 4 ]" 2
4 1 23 TRP HH2 1 28 SER QB 6.000 . 6.000 5.274 3.316 6.001 0.001 19 0 "[ . 1 . 2 . 3 . 4 ]" 2
5 1 25 THR HA 1 26 SER QB 6.000 . 6.000 3.806 3.162 4.533 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
6 1 25 THR HA 1 27 VAL H 5.000 . 5.000 3.740 2.371 5.010 0.010 28 0 "[ . 1 . 2 . 3 . 4 ]" 2
7 1 25 THR HA 1 28 SER H 5.000 . 5.000 4.112 1.988 4.996 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
8 1 28 SER QB 1 31 TYR QD 5.000 . 5.000 3.609 1.930 5.000 0.000 10 0 "[ . 1 . 2 . 3 . 4 ]" 2
9 1 28 SER QB 1 31 TYR QE 5.000 . 5.000 4.478 2.122 5.003 0.003 38 0 "[ . 1 . 2 . 3 . 4 ]" 2
10 1 30 HIS HD2 1 44 GLY H 6.000 . 6.000 4.057 2.335 6.001 0.001 39 0 "[ . 1 . 2 . 3 . 4 ]" 2
stop_
save_
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