NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
457980 |
2w9w   |
16152 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2w9w
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 411
_Distance_constraint_stats_list.Viol_count 1102
_Distance_constraint_stats_list.Viol_total 302.596
_Distance_constraint_stats_list.Viol_max 0.118
_Distance_constraint_stats_list.Viol_rms 0.0036
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0069
_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 0.000 0.000 31 0 "[ . 1 . 2 . 3 . 4]"
1 4 CYS 0.358 0.052 11 0 "[ . 1 . 2 . 3 . 4]"
1 5 THR 0.415 0.052 11 0 "[ . 1 . 2 . 3 . 4]"
1 6 THR 0.042 0.008 3 0 "[ . 1 . 2 . 3 . 4]"
1 7 GLY 0.016 0.008 3 0 "[ . 1 . 2 . 3 . 4]"
1 8 PRO 0.064 0.005 21 0 "[ . 1 . 2 . 3 . 4]"
1 9 CYS 0.046 0.007 20 0 "[ . 1 . 2 . 3 . 4]"
1 10 CYS 0.277 0.018 39 0 "[ . 1 . 2 . 3 . 4]"
1 11 ARG 0.375 0.069 27 0 "[ . 1 . 2 . 3 . 4]"
1 12 GLN 0.809 0.118 20 0 "[ . 1 . 2 . 3 . 4]"
1 13 CYS 1.172 0.118 20 0 "[ . 1 . 2 . 3 . 4]"
1 14 LYS 0.167 0.018 39 0 "[ . 1 . 2 . 3 . 4]"
1 15 LEU 0.110 0.011 33 0 "[ . 1 . 2 . 3 . 4]"
1 16 LYS 0.087 0.007 1 0 "[ . 1 . 2 . 3 . 4]"
1 17 PRO 0.498 0.024 14 0 "[ . 1 . 2 . 3 . 4]"
1 18 ALA 0.408 0.024 14 0 "[ . 1 . 2 . 3 . 4]"
1 19 GLY 0.058 0.007 8 0 "[ . 1 . 2 . 3 . 4]"
1 20 THR 0.317 0.015 18 0 "[ . 1 . 2 . 3 . 4]"
1 21 THR 0.439 0.040 8 0 "[ . 1 . 2 . 3 . 4]"
1 22 CYS 0.190 0.013 8 0 "[ . 1 . 2 . 3 . 4]"
1 23 TRP 0.710 0.050 11 0 "[ . 1 . 2 . 3 . 4]"
1 24 LYS 0.654 0.050 11 0 "[ . 1 . 2 . 3 . 4]"
1 25 THR 0.263 0.056 26 0 "[ . 1 . 2 . 3 . 4]"
1 26 SER 1.168 0.056 26 0 "[ . 1 . 2 . 3 . 4]"
1 27 VAL 2.010 0.050 33 0 "[ . 1 . 2 . 3 . 4]"
1 28 SER 1.160 0.047 26 0 "[ . 1 . 2 . 3 . 4]"
1 29 SER 0.069 0.015 12 0 "[ . 1 . 2 . 3 . 4]"
1 30 HIS 0.111 0.009 20 0 "[ . 1 . 2 . 3 . 4]"
1 31 TYR 0.141 0.013 8 0 "[ . 1 . 2 . 3 . 4]"
1 32 CYS 0.508 0.040 8 0 "[ . 1 . 2 . 3 . 4]"
1 33 THR 0.083 0.004 25 0 "[ . 1 . 2 . 3 . 4]"
1 34 GLY 0.252 0.016 9 0 "[ . 1 . 2 . 3 . 4]"
1 35 ARG 0.648 0.050 30 0 "[ . 1 . 2 . 3 . 4]"
1 36 SER 0.773 0.050 30 0 "[ . 1 . 2 . 3 . 4]"
1 37 CYS 0.333 0.011 11 0 "[ . 1 . 2 . 3 . 4]"
1 38 GLU 0.165 0.010 10 0 "[ . 1 . 2 . 3 . 4]"
1 39 CYS 0.053 0.009 20 0 "[ . 1 . 2 . 3 . 4]"
1 40 PRO 0.045 0.009 2 0 "[ . 1 . 2 . 3 . 4]"
1 41 SER 0.057 0.008 2 0 "[ . 1 . 2 . 3 . 4]"
1 42 TYR 0.027 0.009 2 0 "[ . 1 . 2 . 3 . 4]"
1 43 PRO 0.024 0.005 8 0 "[ . 1 . 2 . 3 . 4]"
1 44 GLY 0.026 0.005 8 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 2.685 2.140 3.571 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
2 1 1 ALA MB 1 2 MET H 6.000 . 6.000 2.940 1.972 3.659 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
3 1 2 MET HA 1 3 ASP H 5.000 . 5.000 2.703 2.143 3.571 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
4 1 2 MET QB 1 3 ASP H 5.000 . 5.000 3.217 1.973 4.044 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
5 1 3 ASP H 1 4 CYS H 5.000 . 5.000 3.688 1.998 4.621 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
6 1 3 ASP HA 1 4 CYS H 5.000 . 5.000 2.620 2.139 3.570 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
7 1 3 ASP QB 1 4 CYS H 5.000 . 5.000 3.154 2.036 4.002 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
8 1 3 ASP HA 1 4 CYS QB 5.000 . 5.000 4.431 4.014 5.000 0.000 31 0 "[ . 1 . 2 . 3 . 4]" 1
9 1 4 CYS HA 1 5 THR H 3.500 . 3.500 2.717 2.140 3.552 0.052 11 0 "[ . 1 . 2 . 3 . 4]" 1
10 1 4 CYS QB 1 5 THR H 3.500 . 3.500 3.031 1.980 3.505 0.005 18 0 "[ . 1 . 2 . 3 . 4]" 1
11 1 4 CYS QB 1 5 THR HA 6.000 . 6.000 4.360 3.875 4.655 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
12 1 4 CYS QB 1 5 THR HB 6.000 . 6.000 5.423 4.653 6.016 0.016 19 0 "[ . 1 . 2 . 3 . 4]" 1
13 1 4 CYS QB 1 6 THR MG 6.000 . 6.000 4.239 2.853 5.562 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
14 1 4 CYS HA 1 13 CYS H 6.000 . 6.000 5.851 5.128 6.010 0.010 29 0 "[ . 1 . 2 . 3 . 4]" 1
15 1 4 CYS HA 1 13 CYS HA 5.000 . 5.000 3.349 2.401 3.976 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
16 1 4 CYS QB 1 13 CYS H 5.000 . 5.000 4.598 2.503 5.004 0.004 11 0 "[ . 1 . 2 . 3 . 4]" 1
17 1 5 THR HA 1 6 THR H 2.500 . 2.500 2.292 2.140 2.505 0.005 28 0 "[ . 1 . 2 . 3 . 4]" 1
18 1 5 THR HB 1 6 THR H 5.000 . 5.000 3.590 2.479 4.601 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
19 1 5 THR MG 1 6 THR H 5.000 . 5.000 3.062 1.909 4.351 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
20 1 5 THR H 1 13 CYS HA 6.000 . 6.000 4.086 1.995 5.436 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
21 1 5 THR HA 1 37 CYS H 6.000 . 6.000 5.973 5.593 6.011 0.011 11 0 "[ . 1 . 2 . 3 . 4]" 1
22 1 5 THR MG 1 37 CYS H 6.000 . 6.000 3.231 2.230 4.420 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
23 1 5 THR MG 1 37 CYS QB 5.000 . 5.000 2.861 1.707 5.002 0.002 5 0 "[ . 1 . 2 . 3 . 4]" 1
24 1 6 THR HA 1 7 GLY H 2.500 . 2.500 2.268 2.143 2.501 0.001 2 0 "[ . 1 . 2 . 3 . 4]" 1
25 1 6 THR HB 1 7 GLY H 5.000 . 5.000 3.176 2.235 4.089 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
26 1 6 THR MG 1 7 GLY H 5.000 . 5.000 3.335 1.909 4.058 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
27 1 6 THR MG 1 7 GLY QA 5.000 . 5.000 4.468 3.276 5.008 0.008 3 0 "[ . 1 . 2 . 3 . 4]" 1
28 1 6 THR HA 1 10 CYS QB 5.000 . 5.000 3.331 1.936 5.001 0.001 7 0 "[ . 1 . 2 . 3 . 4]" 1
29 1 6 THR MG 1 12 GLN HA 6.000 . 6.000 3.927 1.932 6.003 0.003 3 0 "[ . 1 . 2 . 3 . 4]" 1
30 1 6 THR MG 1 13 CYS H 6.000 . 6.000 5.401 3.267 6.005 0.005 19 0 "[ . 1 . 2 . 3 . 4]" 1
31 1 7 GLY H 1 8 PRO QD 6.000 . 6.000 4.313 4.177 4.384 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
32 1 7 GLY QA 1 8 PRO QG 6.000 . 6.000 3.723 3.585 3.791 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
33 1 7 GLY QA 1 8 PRO QD 3.500 . 3.500 2.032 1.921 2.092 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
34 1 7 GLY H 1 10 CYS QB 5.000 . 5.000 3.318 1.933 5.000 0.000 7 0 "[ . 1 . 2 . 3 . 4]" 1
35 1 7 GLY QA 1 10 CYS QB 6.000 . 6.000 4.071 3.011 5.576 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
36 1 7 GLY H 1 37 CYS QB 5.000 . 5.000 3.860 2.136 5.002 0.002 31 0 "[ . 1 . 2 . 3 . 4]" 1
37 1 7 GLY QA 1 37 CYS QB 5.000 . 5.000 2.643 1.884 3.978 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
38 1 8 PRO HA 1 9 CYS H 5.000 . 5.000 3.385 2.588 3.574 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
39 1 8 PRO QB 1 9 CYS H 5.000 . 5.000 3.176 2.159 4.014 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
40 1 8 PRO QG 1 9 CYS H 5.000 . 5.000 3.317 2.270 4.845 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
41 1 8 PRO QD 1 9 CYS H 5.000 . 5.000 2.877 2.223 4.159 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
42 1 8 PRO HA 1 22 CYS QB 5.000 . 5.000 4.532 4.069 5.005 0.005 39 0 "[ . 1 . 2 . 3 . 4]" 1
43 1 8 PRO QB 1 22 CYS HA 6.000 . 6.000 4.113 2.962 5.447 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
44 1 8 PRO QB 1 22 CYS QB 5.000 . 5.000 2.448 1.927 3.353 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
45 1 8 PRO QG 1 22 CYS QB 6.000 . 6.000 3.502 2.342 5.088 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
46 1 8 PRO QG 1 23 TRP HE1 6.000 . 6.000 5.811 4.827 6.003 0.003 29 0 "[ . 1 . 2 . 3 . 4]" 1
47 1 8 PRO QD 1 37 CYS QB 5.000 . 5.000 3.960 2.824 5.005 0.005 21 0 "[ . 1 . 2 . 3 . 4]" 1
48 1 8 PRO QD 1 38 GLU HA 5.000 . 5.000 3.531 2.070 4.593 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
49 1 8 PRO QG 1 39 CYS H 5.000 . 5.000 3.772 2.540 4.748 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
50 1 8 PRO QD 1 39 CYS H 5.000 . 5.000 3.772 2.257 5.001 0.001 23 0 "[ . 1 . 2 . 3 . 4]" 1
51 1 8 PRO QG 1 39 CYS HA 6.000 . 6.000 5.394 3.775 6.002 0.002 8 0 "[ . 1 . 2 . 3 . 4]" 1
52 1 8 PRO QB 1 39 CYS QB 5.000 . 5.000 4.452 2.307 5.005 0.005 18 0 "[ . 1 . 2 . 3 . 4]" 1
53 1 8 PRO QG 1 39 CYS QB 5.000 . 5.000 3.651 1.941 4.598 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
54 1 9 CYS H 1 10 CYS H 3.500 . 3.500 2.643 1.938 3.268 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
55 1 9 CYS HA 1 10 CYS H 5.000 . 5.000 3.056 2.698 3.559 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
56 1 9 CYS QB 1 10 CYS H 6.000 . 6.000 3.505 2.389 3.920 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
57 1 9 CYS QB 1 15 LEU QD 6.000 . 6.000 4.131 2.302 5.511 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
58 1 9 CYS QB 1 16 LYS H 6.000 . 6.000 3.779 2.389 4.480 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
59 1 9 CYS HA 1 16 LYS QG 5.000 . 5.000 3.289 1.956 4.358 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
60 1 9 CYS HA 1 16 LYS QD 5.000 . 5.000 2.687 1.840 4.892 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
61 1 9 CYS HA 1 16 LYS QE 5.000 . 5.000 3.216 2.139 4.634 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
62 1 9 CYS QB 1 34 GLY H 6.000 . 6.000 5.650 4.504 6.007 0.007 20 0 "[ . 1 . 2 . 3 . 4]" 1
63 1 9 CYS H 1 37 CYS HA 5.000 . 5.000 3.902 3.178 5.005 0.005 39 0 "[ . 1 . 2 . 3 . 4]" 1
64 1 9 CYS H 1 37 CYS QB 5.000 . 5.000 3.787 2.575 5.002 0.002 21 0 "[ . 1 . 2 . 3 . 4]" 1
65 1 9 CYS QB 1 37 CYS H 6.000 . 6.000 4.714 4.372 5.837 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
66 1 9 CYS QB 1 37 CYS HA 5.000 . 5.000 2.182 1.920 3.900 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
67 1 9 CYS H 1 38 GLU HA 6.000 . 6.000 5.085 3.256 6.001 0.001 22 0 "[ . 1 . 2 . 3 . 4]" 1
68 1 9 CYS QB 1 38 GLU H 6.000 . 6.000 4.538 3.452 4.976 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
69 1 9 CYS QB 1 38 GLU HA 6.000 . 6.000 4.554 3.476 5.489 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
70 1 9 CYS QB 1 39 CYS HA 6.000 . 6.000 4.154 3.411 5.299 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
71 1 10 CYS H 1 11 ARG H 5.000 . 5.000 4.199 3.549 4.556 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
72 1 10 CYS HA 1 11 ARG H 3.500 . 3.500 2.192 2.137 2.426 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
73 1 10 CYS QB 1 11 ARG H 5.000 . 5.000 3.149 2.409 3.861 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
74 1 10 CYS QB 1 13 CYS H 5.000 . 5.000 3.529 2.692 5.006 0.006 20 0 "[ . 1 . 2 . 3 . 4]" 1
75 1 10 CYS HA 1 14 LYS H 5.000 . 5.000 4.902 3.409 5.018 0.018 39 0 "[ . 1 . 2 . 3 . 4]" 1
76 1 10 CYS QB 1 14 LYS H 6.000 . 6.000 4.180 3.032 5.658 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
77 1 10 CYS HA 1 15 LEU H 5.000 . 5.000 4.667 4.277 5.007 0.007 32 0 "[ . 1 . 2 . 3 . 4]" 1
78 1 10 CYS HA 1 15 LEU HA 5.000 . 5.000 2.331 1.964 3.427 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
79 1 10 CYS HA 1 15 LEU QB 6.000 . 6.000 4.100 3.384 5.420 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
80 1 10 CYS HA 1 15 LEU QD 5.000 . 5.000 4.567 3.364 5.001 0.001 7 0 "[ . 1 . 2 . 3 . 4]" 1
81 1 10 CYS QB 1 15 LEU HA 5.000 . 5.000 3.132 1.965 4.188 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
82 1 10 CYS QB 1 15 LEU QB 6.000 . 6.000 3.819 2.033 5.619 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
83 1 10 CYS QB 1 15 LEU QD 6.000 . 6.000 4.163 2.184 5.471 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
84 1 10 CYS H 1 16 LYS QG 6.000 . 6.000 4.527 3.231 5.994 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
85 1 10 CYS H 1 16 LYS QD 6.000 . 6.000 4.719 3.113 6.001 0.001 15 0 "[ . 1 . 2 . 3 . 4]" 1
86 1 10 CYS H 1 16 LYS QE 5.000 . 5.000 4.241 2.647 5.002 0.002 8 0 "[ . 1 . 2 . 3 . 4]" 1
87 1 10 CYS HA 1 16 LYS H 3.500 . 3.500 3.235 2.645 3.505 0.005 18 0 "[ . 1 . 2 . 3 . 4]" 1
88 1 10 CYS HA 1 16 LYS QG 5.000 . 5.000 3.768 2.925 4.687 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
89 1 10 CYS HA 1 16 LYS QD 6.000 . 6.000 4.855 2.764 5.775 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
90 1 10 CYS HA 1 16 LYS QE 6.000 . 6.000 4.460 3.557 5.654 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
91 1 10 CYS QB 1 16 LYS H 5.000 . 5.000 4.531 3.069 5.007 0.007 1 0 "[ . 1 . 2 . 3 . 4]" 1
92 1 10 CYS H 1 37 CYS HA 5.000 . 5.000 4.485 3.273 5.007 0.007 34 0 "[ . 1 . 2 . 3 . 4]" 1
93 1 10 CYS H 1 37 CYS QB 5.000 . 5.000 4.159 2.799 5.007 0.007 23 0 "[ . 1 . 2 . 3 . 4]" 1
94 1 10 CYS QB 1 37 CYS HA 6.000 . 6.000 3.872 2.205 4.996 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
95 1 10 CYS QB 1 37 CYS QB 6.000 . 6.000 3.042 1.853 4.127 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
96 1 11 ARG H 1 11 ARG QG 5.000 . 5.000 3.587 1.908 4.477 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
97 1 11 ARG H 1 11 ARG QD 5.000 . 5.000 4.145 1.976 4.853 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
98 1 11 ARG HA 1 12 GLN H 5.000 . 5.000 3.126 2.161 3.568 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
99 1 11 ARG QB 1 12 GLN H 6.000 . 6.000 2.838 1.918 4.039 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
100 1 11 ARG QG 1 12 GLN H 6.000 . 6.000 3.426 1.909 4.805 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
101 1 11 ARG QG 1 12 GLN QG 5.000 . 5.000 3.820 2.211 5.007 0.007 38 0 "[ . 1 . 2 . 3 . 4]" 1
102 1 11 ARG HA 1 13 CYS H 5.000 . 5.000 4.640 3.362 5.069 0.069 27 0 "[ . 1 . 2 . 3 . 4]" 1
103 1 11 ARG H 1 14 LYS H 5.000 . 5.000 3.843 2.597 4.566 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
104 1 11 ARG H 1 15 LEU HA 5.000 . 5.000 3.919 3.365 5.001 0.001 3 0 "[ . 1 . 2 . 3 . 4]" 1
105 1 11 ARG H 1 15 LEU QD 6.000 . 6.000 5.701 4.538 6.010 0.010 30 0 "[ . 1 . 2 . 3 . 4]" 1
106 1 11 ARG H 1 16 LYS H 5.000 . 5.000 4.834 4.160 5.005 0.005 14 0 "[ . 1 . 2 . 3 . 4]" 1
107 1 11 ARG H 1 16 LYS QG 5.000 . 5.000 4.454 3.396 5.002 0.002 23 0 "[ . 1 . 2 . 3 . 4]" 1
108 1 11 ARG H 1 16 LYS QE 6.000 . 6.000 4.684 3.284 5.978 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
109 1 11 ARG QB 1 16 LYS QE 5.000 . 5.000 4.472 2.856 5.001 0.001 24 0 "[ . 1 . 2 . 3 . 4]" 1
110 1 12 GLN H 1 12 GLN QG 5.000 . 5.000 3.394 2.210 4.343 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
111 1 12 GLN H 1 13 CYS H 5.000 . 5.000 2.357 1.798 4.191 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
112 1 12 GLN HA 1 13 CYS H 3.500 . 3.500 3.292 2.162 3.554 0.054 19 0 "[ . 1 . 2 . 3 . 4]" 1
113 1 12 GLN QB 1 13 CYS H 3.500 . 3.500 3.210 1.950 3.618 0.118 20 0 "[ . 1 . 2 . 3 . 4]" 1
114 1 12 GLN QG 1 13 CYS H 5.000 . 5.000 4.367 2.402 4.945 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
115 1 12 GLN HA 1 14 LYS H 6.000 . 6.000 5.317 4.558 5.732 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
116 1 12 GLN QB 1 14 LYS H 6.000 . 6.000 4.381 3.536 5.309 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
117 1 13 CYS H 1 14 LYS H 3.500 . 3.500 2.209 1.852 2.944 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
118 1 13 CYS HA 1 14 LYS H 5.000 . 5.000 3.435 2.453 3.572 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
119 1 13 CYS QB 1 14 LYS H 5.000 . 5.000 2.682 1.975 4.020 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
120 1 14 LYS H 1 14 LYS QG 5.000 . 5.000 3.073 2.000 4.279 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
121 1 14 LYS H 1 15 LEU HA 6.000 . 6.000 5.227 4.276 5.522 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
122 1 14 LYS H 1 15 LEU H 5.000 . 5.000 4.489 3.648 4.633 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
123 1 14 LYS HA 1 15 LEU H 2.500 . 2.500 2.276 2.139 2.511 0.011 33 0 "[ . 1 . 2 . 3 . 4]" 1
124 1 14 LYS QB 1 15 LEU H 5.000 . 5.000 2.982 2.231 3.974 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
125 1 14 LYS QG 1 15 LEU H 5.000 . 5.000 3.538 1.972 4.455 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
126 1 15 LEU H 1 15 LEU HG 5.000 . 5.000 2.821 1.978 4.788 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
127 1 15 LEU H 1 15 LEU QD 5.000 . 5.000 2.663 1.704 3.921 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
128 1 15 LEU HA 1 16 LYS H 2.500 . 2.500 2.258 2.139 2.437 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
129 1 15 LEU HA 1 16 LYS QG 6.000 . 6.000 4.157 3.512 4.829 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
130 1 15 LEU QB 1 16 LYS H 5.000 . 5.000 2.907 2.317 3.675 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
131 1 15 LEU QD 1 16 LYS H 5.000 . 5.000 3.317 1.962 4.226 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
132 1 15 LEU QD 1 18 ALA H 6.000 . 6.000 4.729 3.907 6.003 0.003 35 0 "[ . 1 . 2 . 3 . 4]" 1
133 1 15 LEU QD 1 33 THR H 6.000 . 6.000 5.095 4.333 6.000 0.000 20 0 "[ . 1 . 2 . 3 . 4]" 1
134 1 15 LEU QD 1 34 GLY H 5.000 . 5.000 3.692 2.997 4.388 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
135 1 15 LEU QB 1 34 GLY H 6.000 . 6.000 5.285 4.429 6.002 0.002 26 0 "[ . 1 . 2 . 3 . 4]" 1
136 1 15 LEU QB 1 34 GLY QA 6.000 . 6.000 3.723 2.997 4.451 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
137 1 15 LEU QD 1 34 GLY QA 6.000 . 6.000 2.097 1.812 2.724 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
138 1 15 LEU QD 1 35 ARG H 5.000 . 5.000 3.252 2.272 4.347 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
139 1 15 LEU QD 1 35 ARG HA 5.000 . 5.000 3.452 2.147 4.432 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
140 1 15 LEU QB 1 36 SER H 6.000 . 6.000 4.855 3.200 5.999 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
141 1 15 LEU QD 1 36 SER H 5.000 . 5.000 3.201 2.314 4.221 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
142 1 15 LEU QD 1 36 SER HA 5.000 . 5.000 2.868 1.862 3.839 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
143 1 15 LEU QD 1 36 SER QB 5.000 . 5.000 4.206 3.437 4.942 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
144 1 15 LEU QB 1 37 CYS H 6.000 . 6.000 4.669 2.852 6.003 0.003 35 0 "[ . 1 . 2 . 3 . 4]" 1
145 1 15 LEU QD 1 37 CYS H 5.000 . 5.000 3.803 2.353 5.001 0.001 17 0 "[ . 1 . 2 . 3 . 4]" 1
146 1 15 LEU QD 1 37 CYS HA 5.000 . 5.000 3.772 2.160 4.741 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
147 1 15 LEU QD 1 38 GLU H 6.000 . 6.000 5.337 4.201 6.005 0.005 20 0 "[ . 1 . 2 . 3 . 4]" 1
148 1 16 LYS H 1 16 LYS QG 5.000 . 5.000 2.630 1.981 3.184 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
149 1 16 LYS H 1 16 LYS QD 5.000 . 5.000 3.687 2.223 4.333 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
150 1 16 LYS H 1 17 PRO QD 5.000 . 5.000 4.381 4.360 4.409 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
151 1 16 LYS HA 1 17 PRO QD 2.500 . 2.500 2.076 1.929 2.268 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
152 1 16 LYS QG 1 17 PRO QD 6.000 . 6.000 2.890 1.962 3.893 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
153 1 16 LYS HA 1 20 THR MG 5.000 . 5.000 4.687 3.893 5.003 0.003 29 0 "[ . 1 . 2 . 3 . 4]" 1
154 1 16 LYS QB 1 20 THR HB 5.000 . 5.000 2.590 1.982 4.080 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
155 1 16 LYS QB 1 20 THR MG 5.000 . 5.000 2.787 1.926 3.369 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
156 1 16 LYS QD 1 20 THR MG 5.000 . 5.000 2.621 1.919 4.624 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
157 1 16 LYS QE 1 20 THR MG 5.000 . 5.000 4.050 1.881 5.000 0.000 25 0 "[ . 1 . 2 . 3 . 4]" 1
158 1 16 LYS QB 1 32 CYS QB 6.000 . 6.000 3.184 2.753 3.726 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
159 1 17 PRO HA 1 18 ALA H 2.200 . 2.200 2.208 2.200 2.224 0.024 14 0 "[ . 1 . 2 . 3 . 4]" 1
160 1 17 PRO QB 1 18 ALA H 3.500 . 3.500 3.025 2.948 3.078 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
161 1 17 PRO QG 1 18 ALA H 5.000 . 5.000 4.559 4.502 4.617 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
162 1 17 PRO HA 1 18 ALA MB 5.000 . 5.000 3.998 3.955 4.039 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
163 1 17 PRO QB 1 18 ALA MB 5.000 . 5.000 4.230 4.118 4.341 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
164 1 17 PRO QB 1 19 GLY H 6.000 . 6.000 5.098 4.629 5.832 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
165 1 17 PRO QB 1 20 THR H 5.000 . 5.000 4.748 4.415 5.011 0.011 21 0 "[ . 1 . 2 . 3 . 4]" 1
166 1 17 PRO QG 1 20 THR H 6.000 . 6.000 5.342 4.473 6.005 0.005 32 0 "[ . 1 . 2 . 3 . 4]" 1
167 1 17 PRO QB 1 20 THR HA 6.000 . 6.000 5.359 4.770 5.932 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
168 1 17 PRO QD 1 20 THR MG 5.000 . 5.000 2.942 2.129 3.370 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
169 1 18 ALA H 1 19 GLY H 5.000 . 5.000 4.448 4.324 4.645 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
170 1 18 ALA HA 1 19 GLY H 2.500 . 2.500 2.188 2.143 2.423 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
171 1 18 ALA MB 1 19 GLY H 5.000 . 5.000 3.226 2.355 3.456 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
172 1 18 ALA HA 1 19 GLY QA 5.000 . 5.000 3.924 3.893 4.075 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
173 1 18 ALA MB 1 19 GLY QA 5.000 . 5.000 3.734 3.431 3.833 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
174 1 18 ALA H 1 20 THR H 6.000 . 6.000 5.313 5.017 5.521 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
175 1 18 ALA MB 1 20 THR H 5.000 . 5.000 4.759 4.170 5.001 0.001 32 0 "[ . 1 . 2 . 3 . 4]" 1
176 1 18 ALA HA 1 20 THR H 5.000 . 5.000 3.632 3.175 3.872 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
177 1 18 ALA H 1 32 CYS QB 6.000 . 6.000 5.459 4.566 6.004 0.004 31 0 "[ . 1 . 2 . 3 . 4]" 1
178 1 18 ALA HA 1 32 CYS H 6.000 . 6.000 5.304 4.399 6.001 0.001 8 0 "[ . 1 . 2 . 3 . 4]" 1
179 1 18 ALA HA 1 33 THR H 5.000 . 5.000 4.483 3.895 4.819 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
180 1 18 ALA HA 1 33 THR HA 5.000 . 5.000 3.127 1.998 3.713 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
181 1 18 ALA HA 1 33 THR MG 5.000 . 5.000 4.940 4.487 5.004 0.004 25 0 "[ . 1 . 2 . 3 . 4]" 1
182 1 18 ALA MB 1 33 THR H 6.000 . 6.000 4.909 4.238 5.348 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
183 1 18 ALA MB 1 33 THR HA 5.000 . 5.000 2.961 1.997 3.379 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
184 1 18 ALA H 1 34 GLY H 5.000 . 5.000 4.658 4.107 5.002 0.002 39 0 "[ . 1 . 2 . 3 . 4]" 1
185 1 18 ALA H 1 34 GLY QA 5.000 . 5.000 3.049 2.572 3.641 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
186 1 18 ALA HA 1 34 GLY QA 5.000 . 5.000 2.649 2.087 3.321 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
187 1 18 ALA MB 1 34 GLY H 5.000 . 5.000 3.438 2.845 3.873 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
188 1 18 ALA MB 1 34 GLY QA 5.000 . 5.000 2.230 1.881 3.013 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
189 1 18 ALA MB 1 35 ARG H 6.000 . 6.000 4.598 4.173 4.980 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
190 1 19 GLY H 1 20 THR H 3.500 . 3.500 2.119 1.964 2.718 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
191 1 19 GLY QA 1 20 THR H 3.500 . 3.500 2.842 2.787 2.894 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
192 1 19 GLY H 1 31 TYR HA 6.000 . 6.000 5.730 4.935 6.006 0.006 27 0 "[ . 1 . 2 . 3 . 4]" 1
193 1 19 GLY H 1 31 TYR QB 5.000 . 5.000 4.315 3.722 5.001 0.001 8 0 "[ . 1 . 2 . 3 . 4]" 1
194 1 19 GLY H 1 31 TYR QD 5.000 . 5.000 4.909 4.328 5.007 0.007 8 0 "[ . 1 . 2 . 3 . 4]" 1
195 1 19 GLY QA 1 31 TYR QB 5.000 . 5.000 3.266 2.542 4.159 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
196 1 19 GLY QA 1 31 TYR QD 5.000 . 5.000 3.258 2.604 3.954 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
197 1 19 GLY QA 1 31 TYR QE 6.000 . 6.000 4.735 4.042 5.363 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
198 1 19 GLY H 1 32 CYS H 5.000 . 5.000 3.837 3.052 4.932 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
199 1 19 GLY H 1 32 CYS HA 6.000 . 6.000 4.791 4.502 5.234 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
200 1 19 GLY H 1 32 CYS QB 5.000 . 5.000 3.408 2.726 4.589 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
201 1 19 GLY QA 1 32 CYS H 5.000 . 5.000 4.140 3.399 4.800 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
202 1 19 GLY H 1 33 THR HA 5.000 . 5.000 3.097 2.077 3.817 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
203 1 20 THR H 1 21 THR H 5.000 . 5.000 4.446 4.191 4.555 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
204 1 20 THR H 1 21 THR MG 6.000 . 6.000 5.886 5.540 6.012 0.012 32 0 "[ . 1 . 2 . 3 . 4]" 1
205 1 20 THR HA 1 21 THR H 2.500 . 2.500 2.273 2.140 2.501 0.001 2 0 "[ . 1 . 2 . 3 . 4]" 1
206 1 20 THR HB 1 21 THR H 5.000 . 5.000 3.836 3.047 4.372 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
207 1 20 THR MG 1 21 THR H 5.000 . 5.000 2.298 1.898 3.166 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
208 1 20 THR MG 1 21 THR HA 6.000 . 6.000 4.135 3.832 4.470 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
209 1 20 THR MG 1 21 THR HB 5.000 . 5.000 4.415 4.049 5.011 0.011 18 0 "[ . 1 . 2 . 3 . 4]" 1
210 1 20 THR MG 1 22 CYS HA 6.000 . 6.000 4.512 3.709 5.169 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
211 1 20 THR H 1 31 TYR HA 6.000 . 6.000 4.647 4.135 5.026 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
212 1 20 THR H 1 31 TYR QB 6.000 . 6.000 4.053 3.122 4.960 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
213 1 20 THR HA 1 31 TYR QD 6.000 . 6.000 3.719 2.720 5.146 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
214 1 20 THR H 1 32 CYS H 5.000 . 5.000 2.943 2.529 3.495 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
215 1 20 THR H 1 32 CYS HA 5.000 . 5.000 4.931 4.621 5.006 0.006 21 0 "[ . 1 . 2 . 3 . 4]" 1
216 1 20 THR H 1 32 CYS QB 5.000 . 5.000 2.928 2.249 3.376 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
217 1 20 THR HA 1 32 CYS H 5.000 . 5.000 4.487 4.153 4.703 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
218 1 20 THR HB 1 32 CYS H 5.000 . 5.000 4.175 3.494 5.015 0.015 18 0 "[ . 1 . 2 . 3 . 4]" 1
219 1 20 THR HB 1 32 CYS QB 5.000 . 5.000 3.234 2.345 4.554 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
220 1 20 THR MG 1 32 CYS H 5.000 . 5.000 4.743 3.294 5.001 0.001 2 0 "[ . 1 . 2 . 3 . 4]" 1
221 1 20 THR MG 1 32 CYS QB 5.000 . 5.000 4.224 2.445 4.829 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
222 1 21 THR HA 1 22 CYS H 2.500 . 2.500 2.275 2.135 2.503 0.003 36 0 "[ . 1 . 2 . 3 . 4]" 1
223 1 21 THR HA 1 22 CYS QB 6.000 . 6.000 4.373 4.175 4.552 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
224 1 21 THR HB 1 22 CYS H 5.000 . 5.000 3.381 2.384 4.073 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
225 1 21 THR MG 1 22 CYS H 5.000 . 5.000 3.257 2.616 4.121 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
226 1 21 THR MG 1 22 CYS HA 5.000 . 5.000 4.756 3.775 5.010 0.010 3 0 "[ . 1 . 2 . 3 . 4]" 1
227 1 21 THR HA 1 23 TRP H 5.000 . 5.000 4.059 3.593 4.331 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
228 1 21 THR MG 1 23 TRP H 5.000 . 5.000 4.034 3.213 5.004 0.004 9 0 "[ . 1 . 2 . 3 . 4]" 1
229 1 21 THR MG 1 24 LYS QE 6.000 . 6.000 4.242 2.170 6.001 0.001 35 0 "[ . 1 . 2 . 3 . 4]" 1
230 1 21 THR MG 1 29 SER QB 5.000 . 5.000 2.774 1.717 4.259 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
231 1 21 THR HA 1 30 HIS H 6.000 . 6.000 4.858 3.947 6.000 0.000 33 0 "[ . 1 . 2 . 3 . 4]" 1
232 1 21 THR MG 1 30 HIS H 5.000 . 5.000 4.133 2.829 5.006 0.006 8 0 "[ . 1 . 2 . 3 . 4]" 1
233 1 21 THR H 1 31 TYR QD 5.000 . 5.000 3.912 2.379 5.000 0.000 29 0 "[ . 1 . 2 . 3 . 4]" 1
234 1 21 THR H 1 31 TYR QE 6.000 . 6.000 4.027 2.510 5.108 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
235 1 21 THR HA 1 31 TYR HA 5.000 . 5.000 2.129 1.855 2.536 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
236 1 21 THR HA 1 31 TYR QB 6.000 . 6.000 3.972 3.563 4.538 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
237 1 21 THR HA 1 31 TYR QD 3.500 . 3.500 3.280 2.829 3.502 0.002 24 0 "[ . 1 . 2 . 3 . 4]" 1
238 1 21 THR HA 1 31 TYR QE 5.000 . 5.000 4.196 3.827 4.703 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
239 1 21 THR HB 1 31 TYR QD 6.000 . 6.000 4.610 2.476 5.552 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
240 1 21 THR HB 1 31 TYR QE 6.000 . 6.000 4.354 2.553 5.442 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
241 1 21 THR MG 1 31 TYR HA 6.000 . 6.000 3.566 2.512 4.743 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
242 1 21 THR MG 1 31 TYR QD 5.000 . 5.000 3.273 2.076 4.959 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
243 1 21 THR MG 1 31 TYR QE 5.000 . 5.000 2.831 1.991 4.563 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
244 1 21 THR HA 1 32 CYS H 5.000 . 5.000 3.474 2.645 4.009 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
245 1 21 THR MG 1 32 CYS H 5.000 . 5.000 4.973 4.582 5.040 0.040 8 0 "[ . 1 . 2 . 3 . 4]" 1
246 1 22 CYS H 1 23 TRP H 3.500 . 3.500 2.049 1.961 2.520 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
247 1 22 CYS HA 1 23 TRP H 5.000 . 5.000 3.489 2.781 3.553 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
248 1 22 CYS QB 1 23 TRP H 5.000 . 5.000 3.365 3.175 4.047 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
249 1 22 CYS H 1 30 HIS H 6.000 . 6.000 3.894 2.747 5.211 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
250 1 22 CYS H 1 31 TYR HA 5.000 . 5.000 3.311 2.417 4.224 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
251 1 22 CYS H 1 31 TYR QD 5.000 . 5.000 4.852 4.565 5.005 0.005 37 0 "[ . 1 . 2 . 3 . 4]" 1
252 1 22 CYS H 1 31 TYR QE 6.000 . 6.000 5.818 5.456 6.013 0.013 8 0 "[ . 1 . 2 . 3 . 4]" 1
253 1 22 CYS H 1 32 CYS H 5.000 . 5.000 4.504 3.177 5.002 0.002 26 0 "[ . 1 . 2 . 3 . 4]" 1
254 1 22 CYS QB 1 32 CYS H 6.000 . 6.000 4.577 3.470 5.451 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
255 1 22 CYS QB 1 39 CYS HA 5.000 . 5.000 4.792 3.376 5.009 0.009 20 0 "[ . 1 . 2 . 3 . 4]" 1
256 1 22 CYS QB 1 39 CYS QB 6.000 . 6.000 3.865 1.949 4.155 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
257 1 23 TRP H 1 23 TRP HD1 5.000 . 5.000 4.661 4.296 5.005 0.005 8 0 "[ . 1 . 2 . 3 . 4]" 1
258 1 23 TRP HA 1 24 LYS H 3.500 . 3.500 2.664 2.142 3.550 0.050 11 0 "[ . 1 . 2 . 3 . 4]" 1
259 1 23 TRP QB 1 24 LYS H 5.000 . 5.000 2.992 1.843 4.038 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
260 1 23 TRP HD1 1 24 LYS H 5.000 . 5.000 3.636 2.165 5.008 0.008 10 0 "[ . 1 . 2 . 3 . 4]" 1
261 1 23 TRP HD1 1 25 THR MG 6.000 . 6.000 4.729 2.634 6.001 0.001 12 0 "[ . 1 . 2 . 3 . 4]" 1
262 1 23 TRP HE1 1 25 THR MG 5.000 . 5.000 3.758 2.056 5.002 0.002 9 0 "[ . 1 . 2 . 3 . 4]" 1
263 1 23 TRP HZ2 1 25 THR MG 5.000 . 5.000 3.222 2.024 5.000 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
264 1 23 TRP HH2 1 25 THR MG 6.000 . 6.000 3.704 2.349 5.988 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
265 1 23 TRP HZ3 1 28 SER QB 5.000 . 5.000 3.857 2.111 5.002 0.002 11 0 "[ . 1 . 2 . 3 . 4]" 1
266 1 23 TRP HH2 1 28 SER QB 6.000 . 6.000 5.211 3.142 6.001 0.001 5 0 "[ . 1 . 2 . 3 . 4]" 1
267 1 23 TRP HD1 1 29 SER HA 6.000 . 6.000 5.971 5.699 6.008 0.008 26 0 "[ . 1 . 2 . 3 . 4]" 1
268 1 23 TRP HE3 1 29 SER HA 5.000 . 5.000 3.712 2.145 4.923 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
269 1 23 TRP H 1 30 HIS H 5.000 . 5.000 3.013 2.272 3.920 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
270 1 23 TRP H 1 30 HIS QB 6.000 . 6.000 3.219 1.992 4.395 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
271 1 23 TRP QB 1 30 HIS H 5.000 . 5.000 2.303 1.966 3.227 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
272 1 23 TRP QB 1 30 HIS QB 6.000 . 6.000 2.450 1.888 3.064 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
273 1 23 TRP HD1 1 30 HIS H 6.000 . 6.000 5.861 5.647 6.005 0.005 20 0 "[ . 1 . 2 . 3 . 4]" 1
274 1 23 TRP HE3 1 30 HIS H 5.000 . 5.000 3.731 2.598 4.622 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
275 1 23 TRP HD1 1 30 HIS QB 6.000 . 6.000 5.692 4.899 6.001 0.001 18 0 "[ . 1 . 2 . 3 . 4]" 1
276 1 23 TRP QB 1 30 HIS HD2 6.000 . 6.000 3.338 1.921 4.668 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
277 1 23 TRP HZ3 1 30 HIS HE1 6.000 . 6.000 4.191 2.311 5.962 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
278 1 24 LYS H 1 24 LYS QG 5.000 . 5.000 3.706 1.983 4.372 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
279 1 24 LYS HA 1 25 THR H 3.500 . 3.500 2.423 2.139 3.517 0.017 39 0 "[ . 1 . 2 . 3 . 4]" 1
280 1 24 LYS QB 1 25 THR H 5.000 . 5.000 3.861 2.667 4.046 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
281 1 24 LYS QG 1 25 THR H 5.000 . 5.000 3.898 2.921 4.698 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
282 1 24 LYS H 1 25 THR MG 6.000 . 6.000 4.529 2.911 6.000 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
283 1 24 LYS HA 1 28 SER H 6.000 . 6.000 5.134 3.517 6.000 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
284 1 24 LYS H 1 29 SER HA 6.000 . 6.000 3.685 1.962 5.127 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
285 1 24 LYS HA 1 30 HIS H 6.000 . 6.000 4.355 3.402 5.416 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
286 1 24 LYS HA 1 30 HIS HD2 6.000 . 6.000 5.918 5.271 6.009 0.009 20 0 "[ . 1 . 2 . 3 . 4]" 1
287 1 25 THR H 1 26 SER H 5.000 . 5.000 4.026 2.816 4.641 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
288 1 25 THR HA 1 26 SER H 2.500 . 2.500 2.454 2.141 2.556 0.056 26 0 "[ . 1 . 2 . 3 . 4]" 1
289 1 25 THR MG 1 26 SER H 5.000 . 5.000 3.352 1.949 4.379 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
290 1 25 THR H 1 27 VAL H 6.000 . 6.000 4.204 2.594 5.143 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
291 1 25 THR H 1 28 SER H 5.000 . 5.000 3.710 2.536 4.701 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
292 1 25 THR H 1 29 SER HA 5.000 . 5.000 3.373 1.998 5.001 0.001 22 0 "[ . 1 . 2 . 3 . 4]" 1
293 1 26 SER H 1 27 VAL H 3.500 . 3.500 3.103 2.434 3.528 0.028 36 0 "[ . 1 . 2 . 3 . 4]" 1
294 1 26 SER HA 1 27 VAL H 3.500 . 3.500 3.177 2.346 3.550 0.050 33 0 "[ . 1 . 2 . 3 . 4]" 1
295 1 26 SER QB 1 27 VAL H 5.000 . 5.000 3.181 2.219 4.059 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
296 1 26 SER QB 1 27 VAL MG1 6.000 . 6.000 4.080 2.721 5.697 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
297 1 26 SER QB 1 27 VAL MG2 6.000 . 6.000 4.151 2.368 5.358 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
298 1 26 SER H 1 28 SER H 5.000 . 5.000 4.529 3.809 5.007 0.007 27 0 "[ . 1 . 2 . 3 . 4]" 1
299 1 26 SER QB 1 28 SER H 6.000 . 6.000 4.685 3.488 6.012 0.012 26 0 "[ . 1 . 2 . 3 . 4]" 1
300 1 27 VAL H 1 28 SER H 2.500 . 2.500 2.165 1.917 2.526 0.026 39 0 "[ . 1 . 2 . 3 . 4]" 1
301 1 27 VAL H 1 28 SER HA 6.000 . 6.000 4.592 4.013 5.183 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
302 1 27 VAL HA 1 28 SER H 3.500 . 3.500 3.465 2.910 3.547 0.047 26 0 "[ . 1 . 2 . 3 . 4]" 1
303 1 27 VAL HB 1 28 SER H 5.000 . 5.000 3.492 1.997 4.099 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
304 1 27 VAL HB 1 28 SER QB 6.000 . 6.000 4.430 3.337 5.907 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
305 1 27 VAL QG 1 28 SER H 5.000 . 5.000 2.457 1.868 3.753 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
306 1 27 VAL MG1 1 28 SER QB 5.000 . 5.000 3.509 2.327 5.020 0.020 9 0 "[ . 1 . 2 . 3 . 4]" 1
307 1 27 VAL MG2 1 28 SER QB 5.000 . 5.000 3.950 2.543 5.013 0.013 37 0 "[ . 1 . 2 . 3 . 4]" 1
308 1 28 SER H 1 29 SER H 5.000 . 5.000 4.246 1.964 4.636 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
309 1 28 SER HA 1 29 SER H 3.500 . 3.500 2.362 2.139 3.515 0.015 12 0 "[ . 1 . 2 . 3 . 4]" 1
310 1 28 SER QB 1 29 SER H 5.000 . 5.000 3.113 1.992 3.996 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
311 1 28 SER QB 1 30 HIS HD2 5.000 . 5.000 3.927 2.277 4.996 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
312 1 29 SER H 1 30 HIS H 5.000 . 5.000 4.281 3.430 4.621 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
313 1 29 SER HA 1 30 HIS H 3.500 . 3.500 2.297 2.142 2.609 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
314 1 29 SER H 1 30 HIS HD2 6.000 . 6.000 3.920 3.041 4.880 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
315 1 29 SER QB 1 30 HIS H 5.000 . 5.000 2.946 2.020 3.993 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
316 1 29 SER QB 1 31 TYR QE 5.000 . 5.000 3.757 2.538 4.906 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
317 1 30 HIS H 1 30 HIS HD2 5.000 . 5.000 2.936 2.200 3.726 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
318 1 30 HIS HA 1 31 TYR H 3.500 . 3.500 2.462 2.140 3.499 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
319 1 30 HIS HA 1 31 TYR QD 5.000 . 5.000 3.377 2.530 4.326 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
320 1 30 HIS HA 1 31 TYR QE 6.000 . 6.000 5.058 3.864 6.002 0.002 14 0 "[ . 1 . 2 . 3 . 4]" 1
321 1 30 HIS QB 1 31 TYR H 5.000 . 5.000 2.650 1.948 3.577 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
322 1 30 HIS QB 1 40 PRO QD 6.000 . 6.000 3.253 1.934 4.908 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
323 1 30 HIS QB 1 40 PRO QG 6.000 . 6.000 3.840 1.969 5.943 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
324 1 30 HIS HD2 1 41 SER HA 6.000 . 6.000 5.472 3.950 6.004 0.004 11 0 "[ . 1 . 2 . 3 . 4]" 1
325 1 30 HIS HE1 1 41 SER HA 5.000 . 5.000 2.794 1.990 4.544 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
326 1 30 HIS HE1 1 41 SER QB 6.000 . 6.000 3.938 2.318 6.000 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
327 1 30 HIS HE1 1 42 TYR H 6.000 . 6.000 4.804 2.187 6.001 0.001 22 0 "[ . 1 . 2 . 3 . 4]" 1
328 1 30 HIS HA 1 44 GLY H 6.000 . 6.000 4.719 2.477 6.001 0.001 28 0 "[ . 1 . 2 . 3 . 4]" 1
329 1 31 TYR H 1 31 TYR QD 5.000 . 5.000 2.926 2.177 4.126 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
330 1 31 TYR H 1 32 CYS H 6.000 . 6.000 4.440 4.029 4.634 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
331 1 31 TYR HA 1 32 CYS H 2.500 . 2.500 2.335 2.132 2.504 0.004 12 0 "[ . 1 . 2 . 3 . 4]" 1
332 1 31 TYR QB 1 32 CYS H 5.000 . 5.000 2.709 2.189 3.560 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
333 1 31 TYR QD 1 32 CYS H 5.000 . 5.000 3.753 2.912 4.444 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
334 1 32 CYS H 1 33 THR H 5.000 . 5.000 4.525 4.309 4.633 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
335 1 32 CYS HA 1 33 THR H 2.500 . 2.500 2.247 2.148 2.451 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
336 1 32 CYS HA 1 33 THR MG 5.000 . 5.000 3.765 3.318 4.375 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
337 1 32 CYS QB 1 33 THR H 5.000 . 5.000 3.131 2.345 3.611 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
338 1 32 CYS H 1 34 GLY H 5.000 . 5.000 5.001 4.877 5.016 0.016 9 0 "[ . 1 . 2 . 3 . 4]" 1
339 1 32 CYS HA 1 34 GLY H 5.000 . 5.000 3.851 3.630 4.202 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
340 1 32 CYS QB 1 34 GLY H 5.000 . 5.000 2.519 2.223 2.998 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
341 1 32 CYS HA 1 35 ARG H 6.000 . 6.000 5.217 4.947 5.609 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
342 1 32 CYS HA 1 39 CYS HA 5.000 . 5.000 3.739 2.697 4.363 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
343 1 32 CYS HA 1 40 PRO QG 5.000 . 5.000 3.839 2.576 4.828 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
344 1 32 CYS HA 1 40 PRO QD 5.000 . 5.000 2.838 1.975 3.564 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
345 1 33 THR H 1 34 GLY H 3.500 . 3.500 2.590 2.415 2.721 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
346 1 33 THR H 1 34 GLY QA 5.000 . 5.000 4.299 4.122 4.400 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
347 1 33 THR HA 1 34 GLY H 5.000 . 5.000 3.053 2.973 3.225 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
348 1 33 THR HB 1 34 GLY H 6.000 . 6.000 4.514 4.229 4.604 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
349 1 33 THR MG 1 34 GLY H 5.000 . 5.000 3.744 2.949 4.463 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
350 1 33 THR H 1 35 ARG H 5.000 . 5.000 3.327 3.009 3.654 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
351 1 33 THR HB 1 35 ARG H 5.000 . 5.000 4.605 3.591 5.002 0.002 29 0 "[ . 1 . 2 . 3 . 4]" 1
352 1 33 THR MG 1 35 ARG H 5.000 . 5.000 3.230 1.961 4.871 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
353 1 33 THR H 1 36 SER H 5.000 . 5.000 4.260 3.864 4.819 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
354 1 33 THR MG 1 36 SER H 6.000 . 6.000 4.114 2.614 6.000 0.000 17 0 "[ . 1 . 2 . 3 . 4]" 1
355 1 33 THR MG 1 36 SER QB 6.000 . 6.000 5.101 3.854 6.004 0.004 32 0 "[ . 1 . 2 . 3 . 4]" 1
356 1 33 THR H 1 39 CYS HA 6.000 . 6.000 5.004 3.922 5.927 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
357 1 33 THR MG 1 39 CYS HA 6.000 . 6.000 5.355 4.322 6.001 0.001 3 0 "[ . 1 . 2 . 3 . 4]" 1
358 1 33 THR H 1 40 PRO QG 6.000 . 6.000 4.109 3.019 5.546 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
359 1 33 THR H 1 40 PRO QD 5.000 . 5.000 3.650 2.557 4.702 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
360 1 33 THR MG 1 40 PRO HA 6.000 . 6.000 5.674 4.269 6.002 0.002 17 0 "[ . 1 . 2 . 3 . 4]" 1
361 1 33 THR MG 1 40 PRO QG 5.000 . 5.000 3.101 2.155 4.522 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
362 1 33 THR MG 1 40 PRO QD 5.000 . 5.000 3.623 2.891 4.275 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
363 1 34 GLY H 1 35 ARG H 3.500 . 3.500 2.804 2.732 2.914 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
364 1 34 GLY H 1 35 ARG QB 6.000 . 6.000 4.675 4.495 5.310 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
365 1 34 GLY QA 1 35 ARG H 5.000 . 5.000 2.810 2.646 2.855 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
366 1 34 GLY H 1 36 SER H 5.000 . 5.000 4.372 4.102 5.000 0.000 31 0 "[ . 1 . 2 . 3 . 4]" 1
367 1 34 GLY QA 1 36 SER H 5.000 . 5.000 4.135 3.793 4.869 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
368 1 35 ARG H 1 35 ARG QG 5.000 . 5.000 3.496 2.100 4.218 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
369 1 35 ARG H 1 36 SER H 2.500 . 2.500 2.129 1.949 2.505 0.005 5 0 "[ . 1 . 2 . 3 . 4]" 1
370 1 35 ARG H 1 36 SER QB 5.000 . 5.000 4.575 3.893 5.003 0.003 29 0 "[ . 1 . 2 . 3 . 4]" 1
371 1 35 ARG HA 1 36 SER H 3.500 . 3.500 3.499 2.841 3.550 0.050 30 0 "[ . 1 . 2 . 3 . 4]" 1
372 1 35 ARG QB 1 36 SER H 5.000 . 5.000 2.711 1.965 3.828 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
373 1 35 ARG QG 1 36 SER H 5.000 . 5.000 4.084 1.960 4.866 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
374 1 36 SER H 1 37 CYS H 5.000 . 5.000 4.402 4.339 4.514 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
375 1 36 SER HA 1 37 CYS H 2.500 . 2.500 2.462 2.296 2.509 0.009 10 0 "[ . 1 . 2 . 3 . 4]" 1
376 1 36 SER QB 1 37 CYS H 3.500 . 3.500 2.585 2.188 3.261 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
377 1 36 SER H 1 38 GLU H 5.000 . 5.000 4.947 4.409 5.007 0.007 32 0 "[ . 1 . 2 . 3 . 4]" 1
378 1 36 SER HA 1 38 GLU H 5.000 . 5.000 4.240 3.977 4.353 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
379 1 36 SER QB 1 38 GLU H 5.000 . 5.000 2.592 2.286 3.235 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
380 1 37 CYS H 1 38 GLU H 2.500 . 2.500 2.495 2.405 2.510 0.010 10 0 "[ . 1 . 2 . 3 . 4]" 1
381 1 37 CYS HA 1 38 GLU H 5.000 . 5.000 3.441 2.947 3.500 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
382 1 37 CYS QB 1 38 GLU H 5.000 . 5.000 2.934 2.760 3.761 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
383 1 38 GLU H 1 38 GLU QG 5.000 . 5.000 3.107 2.002 4.163 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
384 1 38 GLU H 1 39 CYS H 5.000 . 5.000 4.410 4.106 4.642 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
385 1 38 GLU HA 1 39 CYS H 2.500 . 2.500 2.207 2.139 2.361 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
386 1 38 GLU HA 1 39 CYS QB 5.000 . 5.000 4.369 4.066 4.652 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
387 1 38 GLU QB 1 39 CYS H 5.000 . 5.000 3.444 2.511 3.993 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
388 1 38 GLU QG 1 39 CYS H 5.000 . 5.000 3.746 2.149 4.734 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
389 1 39 CYS H 1 40 PRO QD 6.000 . 6.000 4.173 3.506 4.416 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
390 1 39 CYS HA 1 40 PRO QG 5.000 . 5.000 3.944 3.816 4.062 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
391 1 39 CYS HA 1 40 PRO QD 3.500 . 3.500 2.037 1.906 2.153 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
392 1 39 CYS QB 1 40 PRO QD 5.000 . 5.000 2.788 1.974 3.711 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
393 1 40 PRO HA 1 41 SER H 2.500 . 2.500 2.416 2.158 2.507 0.007 11 0 "[ . 1 . 2 . 3 . 4]" 1
394 1 40 PRO QB 1 41 SER H 5.000 . 5.000 2.561 2.307 3.273 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
395 1 40 PRO QG 1 41 SER H 6.000 . 6.000 4.219 3.968 4.626 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
396 1 40 PRO HA 1 42 TYR H 5.000 . 5.000 4.283 3.790 5.009 0.009 2 0 "[ . 1 . 2 . 3 . 4]" 1
397 1 40 PRO QB 1 42 TYR H 5.000 . 5.000 2.685 2.375 3.438 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
398 1 40 PRO QB 1 42 TYR QE 5.000 . 5.000 3.688 2.235 4.976 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
399 1 41 SER H 1 42 TYR H 3.500 . 3.500 2.824 1.993 3.508 0.008 2 0 "[ . 1 . 2 . 3 . 4]" 1
400 1 41 SER H 1 42 TYR QD 6.000 . 6.000 3.204 1.999 4.686 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
401 1 41 SER HA 1 42 TYR H 3.500 . 3.500 2.958 2.443 3.503 0.003 4 0 "[ . 1 . 2 . 3 . 4]" 1
402 1 41 SER QB 1 42 TYR H 5.000 . 5.000 3.700 2.792 4.056 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
403 1 42 TYR H 1 42 TYR QD 5.000 . 5.000 2.926 1.957 3.813 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
404 1 42 TYR HA 1 43 PRO QG 6.000 . 6.000 3.946 3.831 4.081 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
405 1 42 TYR HA 1 43 PRO QD 3.500 . 3.500 2.045 1.921 2.191 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
406 1 42 TYR QB 1 43 PRO QD 5.000 . 5.000 3.192 1.965 3.817 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
407 1 42 TYR QD 1 43 PRO QD 6.000 . 6.000 3.881 2.441 4.689 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
408 1 43 PRO HA 1 44 GLY H 3.500 . 3.500 2.497 2.153 3.505 0.005 8 0 "[ . 1 . 2 . 3 . 4]" 1
409 1 43 PRO QB 1 44 GLY H 5.000 . 5.000 3.057 1.979 3.820 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
410 1 43 PRO QG 1 44 GLY H 5.000 . 5.000 4.212 2.468 4.846 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
411 1 43 PRO QD 1 44 GLY H 6.000 . 6.000 4.563 2.607 5.010 . 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 24
_Distance_constraint_stats_list.Viol_count 52
_Distance_constraint_stats_list.Viol_total 2.800
_Distance_constraint_stats_list.Viol_max 0.009
_Distance_constraint_stats_list.Viol_rms 0.0005
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0013
_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 10 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 11 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 12 GLN 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 17 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 22 CYS 0.008 0.008 20 0 "[ . 1 . 2 . 3 . 4]"
1 23 TRP 0.020 0.008 20 0 "[ . 1 . 2 . 3 . 4]"
1 25 THR 0.030 0.009 37 0 "[ . 1 . 2 . 3 . 4]"
1 26 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 27 VAL 0.016 0.009 37 0 "[ . 1 . 2 . 3 . 4]"
1 28 SER 0.005 0.005 22 0 "[ . 1 . 2 . 3 . 4]"
1 29 SER 0.014 0.003 9 0 "[ . 1 . 2 . 3 . 4]"
1 30 HIS 0.019 0.004 26 0 "[ . 1 . 2 . 3 . 4]"
1 31 TYR 0.026 0.004 26 0 "[ . 1 . 2 . 3 . 4]"
1 34 GLY 0.014 0.003 9 0 "[ . 1 . 2 . 3 . 4]"
1 39 CYS 0.008 0.008 20 0 "[ . 1 . 2 . 3 . 4]"
1 40 PRO 0.003 0.001 3 0 "[ . 1 . 2 . 3 . 4]"
1 42 TYR 0.012 0.004 26 0 "[ . 1 . 2 . 3 . 4]"
1 43 PRO 0.005 0.001 28 0 "[ . 1 . 2 . 3 . 4]"
1 44 GLY 0.002 0.001 28 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 HA 1 16 LYS QB 5.000 . 5.000 3.373 2.405 4.115 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
2 1 9 CYS QB 1 16 LYS QB 6.000 . 6.000 3.454 2.391 4.056 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
3 1 10 CYS HA 1 11 ARG QG 5.000 . 5.000 3.561 2.904 4.409 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
4 1 11 ARG H 1 14 LYS QB 5.000 . 5.000 3.842 2.848 4.854 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
5 1 11 ARG QG 1 12 GLN QG 5.000 . 5.000 3.761 2.210 4.963 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
6 1 11 ARG QG 1 13 CYS H 5.000 . 5.000 3.899 2.200 4.880 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
7 1 13 CYS H 1 14 LYS QB 5.000 . 5.000 4.078 3.426 4.660 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
8 1 23 TRP HH2 1 25 THR HA 6.000 . 6.000 5.078 3.704 6.001 0.001 22 0 "[ . 1 . 2 . 3 . 4]" 2
9 1 23 TRP HD1 1 25 THR HA 6.000 . 6.000 5.363 3.946 6.004 0.004 37 0 "[ . 1 . 2 . 3 . 4]" 2
10 1 23 TRP HZ2 1 25 THR HA 6.000 . 6.000 4.701 3.202 5.717 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
11 1 23 TRP HE1 1 25 THR HA 6.000 . 6.000 4.804 2.792 5.985 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
12 1 22 CYS QB 1 23 TRP HE3 6.000 . 6.000 5.094 3.434 6.008 0.008 20 0 "[ . 1 . 2 . 3 . 4]" 2
13 1 25 THR MG 1 26 SER HA 6.000 . 6.000 3.940 2.982 4.566 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
14 1 25 THR HA 1 26 SER QB 5.000 . 5.000 3.902 3.400 4.594 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
15 1 25 THR HA 1 27 VAL H 5.000 . 5.000 3.458 2.294 5.009 0.009 37 0 "[ . 1 . 2 . 3 . 4]" 2
16 1 25 THR HA 1 28 SER H 5.000 . 5.000 3.577 2.057 5.005 0.005 22 0 "[ . 1 . 2 . 3 . 4]" 2
17 1 22 CYS HA 1 30 HIS HD2 6.000 . 6.000 3.317 2.365 4.137 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
18 1 27 VAL HA 1 30 HIS HD2 6.000 . 6.000 4.811 3.188 6.001 0.001 28 0 "[ . 1 . 2 . 3 . 4]" 2
19 1 25 THR MG 1 30 HIS HD2 6.000 . 6.000 5.225 4.028 6.002 0.002 7 0 "[ . 1 . 2 . 3 . 4]" 2
20 1 30 HIS H 1 31 TYR QE 6.000 . 6.000 5.557 4.719 6.004 0.004 26 0 "[ . 1 . 2 . 3 . 4]" 2
21 1 30 HIS HD2 1 40 PRO QB 5.000 . 5.000 4.466 3.348 5.001 0.001 3 0 "[ . 1 . 2 . 3 . 4]" 2
22 1 28 SER QB 1 31 TYR QD 6.000 . 6.000 4.423 1.863 5.953 . 0 0 "[ . 1 . 2 . 3 . 4]" 2
23 1 29 SER H 1 31 TYR QE 6.000 . 6.000 5.534 4.026 6.003 0.003 9 0 "[ . 1 . 2 . 3 . 4]" 2
24 1 31 TYR QE 1 44 GLY QA 5.000 . 5.000 4.365 2.578 5.001 0.001 28 0 "[ . 1 . 2 . 3 . 4]" 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 2
_Distance_constraint_stats_list.Viol_count 18
_Distance_constraint_stats_list.Viol_total 1.712
_Distance_constraint_stats_list.Viol_max 0.010
_Distance_constraint_stats_list.Viol_rms 0.0016
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0024
_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 0.043 0.010 3 0 "[ . 1 . 2 . 3 . 4]"
1 16 LYS 0.043 0.010 3 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 O 1 16 LYS H 2.000 . 2.300 2.178 1.688 2.310 0.010 3 0 "[ . 1 . 2 . 3 . 4]" 3
2 1 9 CYS O 1 16 LYS N 3.000 2.500 3.300 3.062 2.595 3.280 . 0 0 "[ . 1 . 2 . 3 . 4]" 3
stop_
save_
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