NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
457901 |
2w9u   |
16150 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2w9u
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 493
_Distance_constraint_stats_list.Viol_count 1585
_Distance_constraint_stats_list.Viol_total 1160.700
_Distance_constraint_stats_list.Viol_max 0.177
_Distance_constraint_stats_list.Viol_rms 0.0068
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0013
_Distance_constraint_stats_list.Viol_average_violations_only 0.0174
_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 0.004 0.004 20 0 "[ . 1 . 2 . 3 . 4 ]"
1 4 CYS 1.228 0.101 5 0 "[ . 1 . 2 . 3 . 4 ]"
1 5 THR 1.589 0.050 40 0 "[ . 1 . 2 . 3 . 4 ]"
1 6 THR 0.321 0.048 8 0 "[ . 1 . 2 . 3 . 4 ]"
1 7 GLY 0.003 0.003 25 0 "[ . 1 . 2 . 3 . 4 ]"
1 8 PRO 0.110 0.015 28 0 "[ . 1 . 2 . 3 . 4 ]"
1 9 CYS 0.003 0.003 35 0 "[ . 1 . 2 . 3 . 4 ]"
1 10 CYS 0.986 0.073 20 0 "[ . 1 . 2 . 3 . 4 ]"
1 11 ARG 0.579 0.080 30 0 "[ . 1 . 2 . 3 . 4 ]"
1 12 GLN 1.501 0.177 33 0 "[ . 1 . 2 . 3 . 4 ]"
1 13 CYS 2.653 0.177 33 0 "[ . 1 . 2 . 3 . 4 ]"
1 14 LYS 2.002 0.126 14 0 "[ . 1 . 2 . 3 . 4 ]"
1 15 LEU 1.143 0.126 14 0 "[ . 1 . 2 . 3 . 4 ]"
1 16 LYS 2.181 0.076 18 0 "[ . 1 . 2 . 3 . 4 ]"
1 17 PRO 0.522 0.030 35 0 "[ . 1 . 2 . 3 . 4 ]"
1 18 ALA 0.801 0.043 27 0 "[ . 1 . 2 . 3 . 4 ]"
1 19 GLY 0.174 0.017 20 0 "[ . 1 . 2 . 3 . 4 ]"
1 20 THR 1.574 0.036 6 0 "[ . 1 . 2 . 3 . 4 ]"
1 21 THR 2.978 0.100 19 0 "[ . 1 . 2 . 3 . 4 ]"
1 22 CYS 0.738 0.058 19 0 "[ . 1 . 2 . 3 . 4 ]"
1 23 TRP 6.205 0.097 41 0 "[ . 1 . 2 . 3 . 4 ]"
1 24 LYS 3.504 0.090 42 0 "[ . 1 . 2 . 3 . 4 ]"
1 25 THR 0.555 0.038 2 0 "[ . 1 . 2 . 3 . 4 ]"
1 26 SER 0.946 0.073 38 0 "[ . 1 . 2 . 3 . 4 ]"
1 27 VAL 1.087 0.073 38 0 "[ . 1 . 2 . 3 . 4 ]"
1 28 SER 1.475 0.097 41 0 "[ . 1 . 2 . 3 . 4 ]"
1 29 SER 1.673 0.076 3 0 "[ . 1 . 2 . 3 . 4 ]"
1 30 HIS 3.165 0.090 42 0 "[ . 1 . 2 . 3 . 4 ]"
1 31 TYR 0.421 0.022 9 0 "[ . 1 . 2 . 3 . 4 ]"
1 32 CYS 3.755 0.100 19 0 "[ . 1 . 2 . 3 . 4 ]"
1 33 THR 0.974 0.043 27 0 "[ . 1 . 2 . 3 . 4 ]"
1 34 GLY 1.869 0.085 27 0 "[ . 1 . 2 . 3 . 4 ]"
1 35 ARG 1.136 0.053 10 0 "[ . 1 . 2 . 3 . 4 ]"
1 36 SER 1.583 0.053 10 0 "[ . 1 . 2 . 3 . 4 ]"
1 37 CYS 2.039 0.043 8 0 "[ . 1 . 2 . 3 . 4 ]"
1 38 GLU 0.863 0.035 21 0 "[ . 1 . 2 . 3 . 4 ]"
1 39 CYS 1.050 0.058 19 0 "[ . 1 . 2 . 3 . 4 ]"
1 40 PRO 0.239 0.030 17 0 "[ . 1 . 2 . 3 . 4 ]"
1 41 SER 0.459 0.030 17 0 "[ . 1 . 2 . 3 . 4 ]"
1 42 TYR 0.310 0.025 20 0 "[ . 1 . 2 . 3 . 4 ]"
1 43 PRO 0.635 0.040 2 0 "[ . 1 . 2 . 3 . 4 ]"
1 44 GLY 0.233 0.040 2 0 "[ . 1 . 2 . 3 . 4 ]"
1 45 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 46 GLY 0.007 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 1 ALA HA 1 2 MET H 5.000 . 5.000 2.779 2.140 3.570 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
2 1 1 ALA MB 1 2 MET H 6.000 . 6.000 2.829 1.977 3.660 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
3 1 2 MET HA 1 3 ASP H 5.000 . 5.000 2.745 2.148 3.570 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
4 1 2 MET QB 1 3 ASP H 5.000 . 5.000 3.082 1.987 3.980 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
5 1 3 ASP H 1 4 CYS H 5.000 . 5.000 3.914 2.008 4.623 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
6 1 3 ASP HA 1 4 CYS H 5.000 . 5.000 2.479 2.140 3.571 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
7 1 3 ASP QB 1 4 CYS H 5.000 . 5.000 3.161 2.020 4.028 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
8 1 3 ASP HA 1 4 CYS QB 5.000 . 5.000 4.409 3.881 5.004 0.004 20 0 "[ . 1 . 2 . 3 . 4 ]" 1
9 1 4 CYS HA 1 5 THR H 3.500 . 3.500 2.720 2.134 3.550 0.050 40 0 "[ . 1 . 2 . 3 . 4 ]" 1
10 1 4 CYS QB 1 5 THR H 3.500 . 3.500 2.765 1.978 3.549 0.049 12 0 "[ . 1 . 2 . 3 . 4 ]" 1
11 1 4 CYS QB 1 5 THR HA 6.000 . 6.000 4.360 3.798 4.993 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
12 1 4 CYS QB 1 5 THR HB 5.000 . 5.000 4.957 4.681 5.048 0.048 5 0 "[ . 1 . 2 . 3 . 4 ]" 1
13 1 4 CYS QB 1 6 THR MG 5.000 . 5.000 3.548 2.268 5.002 0.002 40 0 "[ . 1 . 2 . 3 . 4 ]" 1
14 1 4 CYS HA 1 13 CYS H 6.000 . 6.000 5.973 5.645 6.101 0.101 5 0 "[ . 1 . 2 . 3 . 4 ]" 1
15 1 4 CYS HA 1 13 CYS HA 5.000 . 5.000 3.698 3.166 5.005 0.005 40 0 "[ . 1 . 2 . 3 . 4 ]" 1
16 1 4 CYS QB 1 13 CYS H 5.000 . 5.000 4.593 3.585 5.079 0.079 40 0 "[ . 1 . 2 . 3 . 4 ]" 1
17 1 5 THR HA 1 6 THR H 2.500 . 2.500 2.328 2.147 2.548 0.048 8 0 "[ . 1 . 2 . 3 . 4 ]" 1
18 1 5 THR HB 1 6 THR H 5.000 . 5.000 4.101 2.805 4.501 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
19 1 5 THR MG 1 6 THR H 5.000 . 5.000 3.347 1.881 4.079 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
20 1 5 THR H 1 13 CYS HA 6.000 . 6.000 3.988 1.936 5.595 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
21 1 5 THR HA 1 37 CYS H 6.000 . 6.000 6.020 6.002 6.043 0.043 8 0 "[ . 1 . 2 . 3 . 4 ]" 1
22 1 5 THR MG 1 37 CYS H 6.000 . 6.000 3.021 2.348 4.407 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
23 1 5 THR MG 1 37 CYS QB 5.000 . 5.000 2.392 1.705 4.288 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
24 1 6 THR HA 1 7 GLY H 2.500 . 2.500 2.202 2.130 2.434 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
25 1 6 THR HB 1 7 GLY H 5.000 . 5.000 3.309 2.497 3.981 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
26 1 6 THR MG 1 7 GLY H 5.000 . 5.000 3.617 2.167 4.111 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
27 1 6 THR MG 1 7 GLY QA 5.000 . 5.000 4.724 3.663 5.003 0.003 25 0 "[ . 1 . 2 . 3 . 4 ]" 1
28 1 6 THR HA 1 10 CYS QB 5.000 . 5.000 3.162 1.831 4.768 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
29 1 6 THR MG 1 12 GLN HA 6.000 . 6.000 5.132 3.273 6.021 0.021 8 0 "[ . 1 . 2 . 3 . 4 ]" 1
30 1 6 THR MG 1 13 CYS H 6.000 . 6.000 5.392 2.368 6.012 0.012 29 0 "[ . 1 . 2 . 3 . 4 ]" 1
31 1 7 GLY H 1 8 PRO QD 5.000 . 5.000 4.307 4.094 4.381 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
32 1 7 GLY QA 1 8 PRO QG 5.000 . 5.000 3.719 3.598 3.785 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
33 1 7 GLY QA 1 8 PRO QD 3.500 . 3.500 2.034 1.927 2.091 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
34 1 7 GLY H 1 10 CYS QB 5.000 . 5.000 3.031 1.817 4.931 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
35 1 7 GLY QA 1 10 CYS QB 6.000 . 6.000 3.909 3.041 5.293 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
36 1 7 GLY H 1 37 CYS QB 5.000 . 5.000 3.860 2.989 4.981 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
37 1 7 GLY QA 1 37 CYS QB 5.000 . 5.000 2.894 1.800 4.324 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
38 1 8 PRO HA 1 9 CYS H 5.000 . 5.000 3.506 3.309 3.588 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
39 1 8 PRO QB 1 9 CYS H 5.000 . 5.000 3.225 2.524 3.781 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
40 1 8 PRO QG 1 9 CYS H 5.000 . 5.000 2.631 1.922 3.645 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
41 1 8 PRO QD 1 9 CYS H 5.000 . 5.000 2.615 2.118 3.075 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
42 1 8 PRO QB 1 10 CYS H 6.000 . 6.000 4.932 4.474 5.454 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
43 1 8 PRO HA 1 22 CYS QB 5.000 . 5.000 4.686 3.996 5.015 0.015 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
44 1 8 PRO QB 1 22 CYS HA 6.000 . 6.000 4.994 4.219 6.009 0.009 32 0 "[ . 1 . 2 . 3 . 4 ]" 1
45 1 8 PRO QB 1 22 CYS QB 5.000 . 5.000 3.423 2.727 4.187 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
46 1 8 PRO QG 1 22 CYS QB 6.000 . 6.000 4.239 3.393 5.217 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
47 1 8 PRO QG 1 23 TRP HE1 6.000 . 6.000 4.837 2.533 5.996 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
48 1 8 PRO QG 1 23 TRP HZ2 6.000 . 6.000 5.195 4.271 5.935 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
49 1 8 PRO QD 1 37 CYS QB 5.000 . 5.000 3.829 2.456 5.014 0.014 5 0 "[ . 1 . 2 . 3 . 4 ]" 1
50 1 8 PRO QD 1 38 GLU HA 5.000 . 5.000 2.941 1.970 3.909 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
51 1 8 PRO QG 1 39 CYS H 5.000 . 5.000 2.276 1.856 3.787 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
52 1 8 PRO QD 1 39 CYS H 5.000 . 5.000 3.380 2.291 4.308 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
53 1 8 PRO QG 1 39 CYS HA 5.000 . 5.000 4.180 3.768 5.010 0.010 11 0 "[ . 1 . 2 . 3 . 4 ]" 1
54 1 8 PRO QB 1 39 CYS QB 5.000 . 5.000 2.864 1.774 3.776 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
55 1 8 PRO QG 1 39 CYS QB 5.000 . 5.000 2.515 1.793 3.234 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
56 1 9 CYS H 1 10 CYS H 3.500 . 3.500 2.690 1.925 3.503 0.003 35 0 "[ . 1 . 2 . 3 . 4 ]" 1
57 1 9 CYS HA 1 10 CYS H 5.000 . 5.000 3.144 2.445 3.573 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
58 1 9 CYS QB 1 10 CYS H 6.000 . 6.000 3.324 2.124 4.049 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
59 1 9 CYS QB 1 15 LEU QD 6.000 . 6.000 4.246 2.400 5.259 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
60 1 9 CYS QB 1 16 LYS H 6.000 . 6.000 3.890 2.884 4.807 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
61 1 9 CYS HA 1 16 LYS QG 5.000 . 5.000 4.100 2.594 4.953 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
62 1 9 CYS HA 1 16 LYS QD 5.000 . 5.000 3.192 2.053 4.371 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
63 1 9 CYS HA 1 16 LYS QE 5.000 . 5.000 3.646 1.987 5.000 0.000 6 0 "[ . 1 . 2 . 3 . 4 ]" 1
64 1 9 CYS QB 1 32 CYS HA 6.000 . 6.000 4.313 3.367 4.683 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
65 1 9 CYS H 1 37 CYS HA 5.000 . 5.000 3.623 2.744 4.555 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
66 1 9 CYS H 1 37 CYS QB 5.000 . 5.000 3.739 2.734 4.966 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
67 1 9 CYS QB 1 37 CYS H 6.000 . 6.000 4.264 3.924 5.070 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
68 1 9 CYS QB 1 37 CYS HA 5.000 . 5.000 2.004 1.761 2.890 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
69 1 9 CYS H 1 38 GLU HA 6.000 . 6.000 3.931 1.996 5.422 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
70 1 9 CYS QB 1 38 GLU H 6.000 . 6.000 3.493 2.617 4.768 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
71 1 9 CYS QB 1 38 GLU HA 6.000 . 6.000 3.609 2.389 5.127 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
72 1 9 CYS H 1 39 CYS H 6.000 . 6.000 3.632 1.995 5.690 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
73 1 9 CYS QB 1 39 CYS HA 6.000 . 6.000 3.280 1.929 4.232 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
74 1 10 CYS H 1 11 ARG H 5.000 . 5.000 4.321 3.769 4.627 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
75 1 10 CYS HA 1 11 ARG H 3.500 . 3.500 2.188 2.118 2.565 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
76 1 10 CYS QB 1 11 ARG H 5.000 . 5.000 3.285 2.053 3.902 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
77 1 10 CYS QB 1 13 CYS H 5.000 . 5.000 3.922 2.789 5.015 0.015 17 0 "[ . 1 . 2 . 3 . 4 ]" 1
78 1 10 CYS HA 1 14 LYS H 5.000 . 5.000 4.386 3.359 5.012 0.012 38 0 "[ . 1 . 2 . 3 . 4 ]" 1
79 1 10 CYS QB 1 14 LYS H 6.000 . 6.000 3.995 2.203 5.361 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
80 1 10 CYS H 1 15 LEU QD 6.000 . 6.000 5.679 4.321 6.073 0.073 20 0 "[ . 1 . 2 . 3 . 4 ]" 1
81 1 10 CYS HA 1 15 LEU H 5.000 . 5.000 4.545 3.712 5.022 0.022 5 0 "[ . 1 . 2 . 3 . 4 ]" 1
82 1 10 CYS HA 1 15 LEU HA 5.000 . 5.000 2.662 1.840 3.989 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
83 1 10 CYS HA 1 15 LEU QB 6.000 . 6.000 4.483 3.595 5.738 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
84 1 10 CYS HA 1 15 LEU QD 5.000 . 5.000 4.470 3.353 5.018 0.018 2 0 "[ . 1 . 2 . 3 . 4 ]" 1
85 1 10 CYS QB 1 15 LEU HA 5.000 . 5.000 3.486 1.864 4.676 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
86 1 10 CYS QB 1 15 LEU QB 6.000 . 6.000 4.744 2.881 6.033 0.033 14 0 "[ . 1 . 2 . 3 . 4 ]" 1
87 1 10 CYS QB 1 15 LEU QD 6.000 . 6.000 4.384 2.587 5.470 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
88 1 10 CYS H 1 16 LYS QG 6.000 . 6.000 4.436 2.534 6.000 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
89 1 10 CYS H 1 16 LYS QD 6.000 . 6.000 4.637 2.403 6.001 0.001 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
90 1 10 CYS H 1 16 LYS QE 5.000 . 5.000 4.117 2.336 5.000 0.000 29 0 "[ . 1 . 2 . 3 . 4 ]" 1
91 1 10 CYS HA 1 16 LYS H 3.500 . 3.500 2.548 1.827 3.432 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
92 1 10 CYS HA 1 16 LYS HA 6.000 . 6.000 4.416 3.093 5.444 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
93 1 10 CYS HA 1 16 LYS QG 5.000 . 5.000 3.333 2.027 4.600 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
94 1 10 CYS HA 1 16 LYS QD 6.000 . 6.000 4.624 1.986 5.732 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
95 1 10 CYS HA 1 16 LYS QE 6.000 . 6.000 4.207 3.021 5.269 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
96 1 10 CYS QB 1 16 LYS H 5.000 . 5.000 4.218 2.036 5.040 0.040 39 0 "[ . 1 . 2 . 3 . 4 ]" 1
97 1 10 CYS QB 1 16 LYS QG 6.000 . 6.000 4.876 3.720 6.005 0.005 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
98 1 10 CYS H 1 37 CYS HA 5.000 . 5.000 3.681 1.970 4.764 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
99 1 10 CYS H 1 37 CYS QB 5.000 . 5.000 3.666 1.998 5.028 0.028 21 0 "[ . 1 . 2 . 3 . 4 ]" 1
100 1 10 CYS QB 1 37 CYS H 6.000 . 6.000 5.071 3.788 6.017 0.017 21 0 "[ . 1 . 2 . 3 . 4 ]" 1
101 1 10 CYS QB 1 37 CYS HA 6.000 . 6.000 3.601 2.144 4.891 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
102 1 10 CYS QB 1 37 CYS QB 6.000 . 6.000 2.644 1.752 4.218 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
103 1 11 ARG H 1 11 ARG QG 5.000 . 5.000 3.643 1.913 4.279 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
104 1 11 ARG H 1 11 ARG QD 5.000 . 5.000 4.378 3.534 4.914 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
105 1 11 ARG H 1 12 GLN H 6.000 . 6.000 3.018 1.913 4.423 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
106 1 11 ARG HA 1 12 GLN H 5.000 . 5.000 3.224 2.116 3.568 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
107 1 11 ARG QB 1 12 GLN H 6.000 . 6.000 2.827 1.915 4.020 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
108 1 11 ARG QG 1 12 GLN H 6.000 . 6.000 3.489 1.948 4.588 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
109 1 11 ARG QG 1 12 GLN QG 5.000 . 5.000 4.007 2.308 5.001 0.001 10 0 "[ . 1 . 2 . 3 . 4 ]" 1
110 1 11 ARG HA 1 13 CYS H 5.000 . 5.000 4.687 3.626 5.080 0.080 30 0 "[ . 1 . 2 . 3 . 4 ]" 1
111 1 11 ARG H 1 14 LYS H 5.000 . 5.000 3.591 2.520 4.187 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
112 1 11 ARG H 1 15 LEU HA 5.000 . 5.000 4.117 2.790 5.021 0.021 13 0 "[ . 1 . 2 . 3 . 4 ]" 1
113 1 11 ARG H 1 15 LEU QD 6.000 . 6.000 5.489 4.407 6.024 0.024 11 0 "[ . 1 . 2 . 3 . 4 ]" 1
114 1 11 ARG H 1 16 LYS H 5.000 . 5.000 3.608 2.686 5.010 0.010 39 0 "[ . 1 . 2 . 3 . 4 ]" 1
115 1 11 ARG H 1 16 LYS QG 5.000 . 5.000 2.981 1.987 4.941 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
116 1 11 ARG H 1 16 LYS QE 5.000 . 5.000 3.778 2.744 5.000 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
117 1 11 ARG QB 1 16 LYS QE 5.000 . 5.000 3.197 1.842 5.003 0.003 40 0 "[ . 1 . 2 . 3 . 4 ]" 1
118 1 11 ARG QD 1 16 LYS QG 6.000 . 6.000 3.843 2.175 5.991 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
119 1 12 GLN H 1 12 GLN QG 5.000 . 5.000 3.514 2.245 4.531 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
120 1 12 GLN H 1 13 CYS H 5.000 . 5.000 2.291 1.554 4.191 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
121 1 12 GLN HA 1 13 CYS H 3.500 . 3.500 3.266 2.162 3.555 0.055 34 0 "[ . 1 . 2 . 3 . 4 ]" 1
122 1 12 GLN QB 1 13 CYS H 3.500 . 3.500 3.200 1.938 3.677 0.177 33 0 "[ . 1 . 2 . 3 . 4 ]" 1
123 1 12 GLN QG 1 13 CYS H 5.000 . 5.000 4.332 2.204 4.869 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
124 1 12 GLN HA 1 14 LYS H 6.000 . 6.000 4.962 4.314 5.347 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
125 1 12 GLN QB 1 14 LYS H 6.000 . 6.000 4.234 2.952 5.078 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
126 1 13 CYS H 1 14 LYS H 3.500 . 3.500 2.090 1.792 3.205 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
127 1 13 CYS HA 1 14 LYS H 5.000 . 5.000 3.179 2.610 3.556 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
128 1 13 CYS QB 1 14 LYS H 5.000 . 5.000 3.369 2.569 4.042 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
129 1 14 LYS H 1 14 LYS QG 5.000 . 5.000 3.802 2.241 4.353 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
130 1 14 LYS H 1 14 LYS QD 6.000 . 6.000 4.531 2.805 5.247 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
131 1 14 LYS H 1 15 LEU HA 6.000 . 6.000 4.830 4.104 5.304 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
132 1 14 LYS H 1 15 LEU H 5.000 . 5.000 4.066 2.409 4.516 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
133 1 14 LYS HA 1 15 LEU H 2.500 . 2.500 2.220 2.131 2.626 0.126 14 0 "[ . 1 . 2 . 3 . 4 ]" 1
134 1 14 LYS QB 1 15 LEU H 5.000 . 5.000 3.431 2.552 3.979 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
135 1 14 LYS QG 1 15 LEU H 6.000 . 6.000 3.441 2.396 4.552 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
136 1 14 LYS H 1 16 LYS HA 6.000 . 6.000 5.997 5.307 6.076 0.076 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
137 1 15 LEU H 1 15 LEU HG 5.000 . 5.000 3.225 1.907 4.839 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
138 1 15 LEU H 1 15 LEU QD 5.000 . 5.000 2.437 1.674 3.753 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
139 1 15 LEU HA 1 16 LYS H 2.500 . 2.500 2.153 2.111 2.213 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
140 1 15 LEU HA 1 16 LYS QG 6.000 . 6.000 4.532 3.600 5.626 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
141 1 15 LEU QB 1 16 LYS H 5.000 . 5.000 3.340 2.837 3.905 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
142 1 15 LEU QD 1 16 LYS H 5.000 . 5.000 3.708 2.350 4.492 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
143 1 15 LEU QD 1 18 ALA H 6.000 . 6.000 5.031 3.878 6.015 0.015 5 0 "[ . 1 . 2 . 3 . 4 ]" 1
144 1 15 LEU QD 1 33 THR H 6.000 . 6.000 5.197 3.675 6.008 0.008 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
145 1 15 LEU QD 1 34 GLY H 5.000 . 5.000 4.204 2.986 5.012 0.012 22 0 "[ . 1 . 2 . 3 . 4 ]" 1
146 1 15 LEU QB 1 34 GLY H 6.000 . 6.000 4.697 3.496 6.009 0.009 15 0 "[ . 1 . 2 . 3 . 4 ]" 1
147 1 15 LEU QB 1 34 GLY QA 6.000 . 6.000 3.186 1.916 4.441 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
148 1 15 LEU QD 1 34 GLY QA 6.000 . 6.000 2.655 1.804 3.945 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
149 1 15 LEU QB 1 35 ARG H 6.000 . 6.000 3.872 2.668 5.368 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
150 1 15 LEU QD 1 35 ARG H 5.000 . 5.000 3.072 1.972 4.181 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
151 1 15 LEU QD 1 35 ARG HA 5.000 . 5.000 2.872 2.085 3.768 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
152 1 15 LEU QB 1 36 SER H 5.000 . 5.000 3.877 2.036 5.013 0.013 23 0 "[ . 1 . 2 . 3 . 4 ]" 1
153 1 15 LEU QD 1 36 SER H 5.000 . 5.000 3.051 1.757 4.260 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
154 1 15 LEU QD 1 36 SER HA 5.000 . 5.000 2.306 1.797 3.906 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
155 1 15 LEU QD 1 36 SER QB 5.000 . 5.000 3.769 3.129 4.896 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
156 1 15 LEU QB 1 37 CYS H 6.000 . 6.000 4.264 2.728 6.008 0.008 19 0 "[ . 1 . 2 . 3 . 4 ]" 1
157 1 15 LEU QD 1 37 CYS H 5.000 . 5.000 3.288 2.140 5.011 0.011 17 0 "[ . 1 . 2 . 3 . 4 ]" 1
158 1 15 LEU QD 1 37 CYS HA 5.000 . 5.000 3.601 1.955 5.000 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
159 1 15 LEU QD 1 38 GLU H 6.000 . 6.000 4.813 3.779 5.954 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
160 1 16 LYS H 1 16 LYS QG 5.000 . 5.000 2.814 1.969 3.824 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
161 1 16 LYS H 1 16 LYS QD 5.000 . 5.000 3.999 3.342 4.671 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
162 1 16 LYS H 1 17 PRO QD 5.000 . 5.000 4.355 4.314 4.388 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
163 1 16 LYS HA 1 17 PRO QD 2.500 . 2.500 2.067 1.877 2.254 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
164 1 16 LYS QG 1 17 PRO QD 6.000 . 6.000 2.510 1.909 3.525 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
165 1 16 LYS HA 1 20 THR MG 5.000 . 5.000 4.982 4.493 5.017 0.017 9 0 "[ . 1 . 2 . 3 . 4 ]" 1
166 1 16 LYS QB 1 20 THR HB 5.000 . 5.000 3.182 2.305 4.907 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
167 1 16 LYS QB 1 20 THR MG 5.000 . 5.000 3.282 2.554 4.050 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
168 1 16 LYS QD 1 20 THR MG 5.000 . 5.000 2.967 1.947 4.105 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
169 1 16 LYS QE 1 20 THR MG 5.000 . 5.000 4.282 2.650 4.988 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
170 1 16 LYS QB 1 32 CYS QB 6.000 . 6.000 2.783 2.100 3.536 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
171 1 17 PRO HA 1 18 ALA H 2.200 . 2.200 2.170 2.148 2.230 0.030 35 0 "[ . 1 . 2 . 3 . 4 ]" 1
172 1 17 PRO QB 1 18 ALA H 3.500 . 3.500 3.248 2.867 3.507 0.007 6 0 "[ . 1 . 2 . 3 . 4 ]" 1
173 1 17 PRO QG 1 18 ALA H 5.000 . 5.000 4.695 4.386 4.840 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
174 1 17 PRO QD 1 18 ALA H 6.000 . 6.000 4.960 4.887 5.005 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
175 1 17 PRO HA 1 18 ALA MB 5.000 . 5.000 4.003 3.938 4.046 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
176 1 17 PRO QB 1 18 ALA MB 5.000 . 5.000 4.329 4.083 4.594 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
177 1 17 PRO QB 1 19 GLY H 6.000 . 6.000 5.683 4.874 5.947 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
178 1 17 PRO QB 1 20 THR H 5.000 . 5.000 4.888 4.311 5.023 0.023 35 0 "[ . 1 . 2 . 3 . 4 ]" 1
179 1 17 PRO QG 1 20 THR H 6.000 . 6.000 5.217 4.502 6.026 0.026 34 0 "[ . 1 . 2 . 3 . 4 ]" 1
180 1 17 PRO QB 1 20 THR HA 6.000 . 6.000 5.655 4.955 6.002 0.002 33 0 "[ . 1 . 2 . 3 . 4 ]" 1
181 1 17 PRO QD 1 20 THR MG 5.000 . 5.000 3.246 2.589 3.723 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
182 1 18 ALA H 1 19 GLY H 5.000 . 5.000 4.605 4.348 4.659 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
183 1 18 ALA HA 1 19 GLY H 2.500 . 2.500 2.330 2.140 2.500 0.000 23 0 "[ . 1 . 2 . 3 . 4 ]" 1
184 1 18 ALA MB 1 19 GLY H 5.000 . 5.000 2.668 2.205 3.415 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
185 1 18 ALA HA 1 19 GLY QA 5.000 . 5.000 4.024 3.895 4.112 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
186 1 18 ALA MB 1 19 GLY QA 5.000 . 5.000 3.570 3.416 3.799 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
187 1 18 ALA H 1 20 THR H 6.000 . 6.000 5.097 4.811 5.419 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
188 1 18 ALA MB 1 20 THR H 5.000 . 5.000 4.333 4.082 4.878 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
189 1 18 ALA HA 1 20 THR H 5.000 . 5.000 3.271 3.083 3.725 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
190 1 18 ALA HA 1 31 TYR QB 6.000 . 6.000 5.285 4.758 5.999 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
191 1 18 ALA H 1 32 CYS QB 6.000 . 6.000 4.559 3.823 5.203 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
192 1 18 ALA HA 1 32 CYS H 6.000 . 6.000 4.523 3.819 5.033 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
193 1 18 ALA H 1 33 THR H 6.000 . 6.000 6.016 6.005 6.043 0.043 27 0 "[ . 1 . 2 . 3 . 4 ]" 1
194 1 18 ALA HA 1 33 THR H 5.000 . 5.000 3.924 3.669 4.106 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
195 1 18 ALA HA 1 33 THR HA 5.000 . 5.000 2.860 2.311 3.611 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
196 1 18 ALA HA 1 33 THR MG 5.000 . 5.000 4.685 4.272 5.011 0.011 15 0 "[ . 1 . 2 . 3 . 4 ]" 1
197 1 18 ALA MB 1 33 THR H 6.000 . 6.000 4.376 4.037 4.791 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
198 1 18 ALA MB 1 33 THR HA 5.000 . 5.000 2.381 1.988 2.923 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
199 1 18 ALA H 1 34 GLY H 5.000 . 5.000 3.699 3.464 3.944 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
200 1 18 ALA H 1 34 GLY QA 5.000 . 5.000 2.308 1.938 2.819 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
201 1 18 ALA HA 1 34 GLY QA 5.000 . 5.000 3.131 2.893 3.557 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
202 1 18 ALA MB 1 34 GLY H 5.000 . 5.000 3.067 2.528 3.539 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
203 1 18 ALA MB 1 34 GLY QA 5.000 . 5.000 2.199 1.924 2.742 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
204 1 18 ALA H 1 35 ARG H 6.000 . 6.000 5.611 5.196 5.992 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
205 1 18 ALA MB 1 35 ARG H 6.000 . 6.000 4.479 4.093 4.935 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
206 1 19 GLY H 1 20 THR H 3.500 . 3.500 2.504 1.944 2.733 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
207 1 19 GLY QA 1 20 THR H 3.500 . 3.500 2.871 2.819 2.930 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
208 1 19 GLY H 1 31 TYR HA 6.000 . 6.000 5.537 4.585 5.994 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
209 1 19 GLY H 1 31 TYR QB 5.000 . 5.000 3.679 3.077 4.367 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
210 1 19 GLY H 1 31 TYR QD 5.000 . 5.000 4.026 3.544 4.436 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
211 1 19 GLY H 1 31 TYR QE 6.000 . 6.000 5.902 5.169 6.017 0.017 20 0 "[ . 1 . 2 . 3 . 4 ]" 1
212 1 19 GLY QA 1 31 TYR HA 6.000 . 6.000 5.197 4.331 5.558 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
213 1 19 GLY QA 1 31 TYR QB 5.000 . 5.000 3.172 2.361 3.590 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
214 1 19 GLY QA 1 31 TYR QD 5.000 . 5.000 2.513 1.954 3.211 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
215 1 19 GLY QA 1 31 TYR QE 6.000 . 6.000 3.868 2.923 4.462 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
216 1 19 GLY H 1 32 CYS H 5.000 . 5.000 3.987 2.653 4.668 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
217 1 19 GLY H 1 32 CYS HA 6.000 . 6.000 5.016 4.400 5.374 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
218 1 19 GLY H 1 32 CYS QB 5.000 . 5.000 3.875 2.776 4.331 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
219 1 19 GLY QA 1 32 CYS H 5.000 . 5.000 4.507 3.900 5.011 0.011 32 0 "[ . 1 . 2 . 3 . 4 ]" 1
220 1 19 GLY H 1 33 THR HA 5.000 . 5.000 3.153 2.256 4.420 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
221 1 20 THR H 1 21 THR H 5.000 . 5.000 4.324 4.163 4.487 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
222 1 20 THR H 1 21 THR MG 6.000 . 6.000 5.902 5.436 6.036 0.036 6 0 "[ . 1 . 2 . 3 . 4 ]" 1
223 1 20 THR HA 1 21 THR H 2.500 . 2.500 2.167 2.136 2.290 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
224 1 20 THR HB 1 21 THR H 5.000 . 5.000 4.178 3.901 4.362 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
225 1 20 THR MG 1 21 THR H 5.000 . 5.000 2.588 2.059 3.339 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
226 1 20 THR MG 1 21 THR HA 5.000 . 5.000 4.244 4.078 4.565 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
227 1 20 THR MG 1 21 THR HB 5.000 . 5.000 4.366 4.074 5.017 0.017 6 0 "[ . 1 . 2 . 3 . 4 ]" 1
228 1 20 THR MG 1 22 CYS HA 6.000 . 6.000 4.343 3.903 4.992 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
229 1 20 THR MG 1 22 CYS QB 6.000 . 6.000 4.698 3.600 5.371 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
230 1 20 THR H 1 31 TYR HA 6.000 . 6.000 4.398 3.662 4.779 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
231 1 20 THR H 1 31 TYR QB 6.000 . 6.000 3.694 3.050 4.437 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
232 1 20 THR HA 1 31 TYR QD 6.000 . 6.000 3.484 2.567 4.656 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
233 1 20 THR HA 1 31 TYR QE 6.000 . 6.000 3.413 2.351 4.419 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
234 1 20 THR HB 1 31 TYR HA 6.000 . 6.000 5.555 4.998 6.002 0.002 6 0 "[ . 1 . 2 . 3 . 4 ]" 1
235 1 20 THR MG 1 31 TYR HA 6.000 . 6.000 5.124 4.375 5.480 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
236 1 20 THR MG 1 31 TYR QD 6.000 . 6.000 4.910 4.228 5.691 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
237 1 20 THR H 1 32 CYS H 5.000 . 5.000 2.855 2.563 3.282 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
238 1 20 THR H 1 32 CYS HA 5.000 . 5.000 4.984 4.719 5.022 0.022 27 0 "[ . 1 . 2 . 3 . 4 ]" 1
239 1 20 THR H 1 32 CYS QB 5.000 . 5.000 3.092 2.572 3.446 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
240 1 20 THR HA 1 32 CYS H 5.000 . 5.000 4.481 4.247 4.693 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
241 1 20 THR HB 1 32 CYS H 5.000 . 5.000 4.068 3.703 5.004 0.004 6 0 "[ . 1 . 2 . 3 . 4 ]" 1
242 1 20 THR HB 1 32 CYS QB 5.000 . 5.000 3.267 2.527 4.463 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
243 1 20 THR MG 1 32 CYS H 5.000 . 5.000 4.559 3.359 4.897 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
244 1 20 THR MG 1 32 CYS QB 5.000 . 5.000 4.078 2.400 4.515 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
245 1 21 THR HA 1 22 CYS H 2.500 . 2.500 2.147 2.121 2.213 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
246 1 21 THR HA 1 22 CYS QB 6.000 . 6.000 4.431 4.118 4.609 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
247 1 21 THR HB 1 22 CYS H 5.000 . 5.000 3.872 3.232 4.508 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
248 1 21 THR MG 1 22 CYS H 5.000 . 5.000 3.529 3.110 4.290 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
249 1 21 THR MG 1 22 CYS HA 5.000 . 5.000 4.788 4.018 5.031 0.031 6 0 "[ . 1 . 2 . 3 . 4 ]" 1
250 1 21 THR MG 1 23 TRP H 5.000 . 5.000 3.668 2.982 4.954 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
251 1 21 THR HA 1 24 LYS H 5.000 . 5.000 4.868 4.202 5.031 0.031 6 0 "[ . 1 . 2 . 3 . 4 ]" 1
252 1 21 THR MG 1 24 LYS QE 6.000 . 6.000 4.138 2.205 5.710 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
253 1 21 THR MG 1 29 SER QB 5.000 . 5.000 3.493 1.875 5.020 0.020 24 0 "[ . 1 . 2 . 3 . 4 ]" 1
254 1 21 THR HA 1 30 HIS H 5.000 . 5.000 4.526 3.524 5.013 0.013 16 0 "[ . 1 . 2 . 3 . 4 ]" 1
255 1 21 THR MG 1 30 HIS H 5.000 . 5.000 3.845 2.770 5.050 0.050 32 0 "[ . 1 . 2 . 3 . 4 ]" 1
256 1 21 THR H 1 31 TYR HA 6.000 . 6.000 4.013 3.187 4.534 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
257 1 21 THR H 1 31 TYR QD 5.000 . 5.000 3.578 2.551 4.513 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
258 1 21 THR H 1 31 TYR QE 6.000 . 6.000 3.250 2.140 4.376 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
259 1 21 THR HA 1 31 TYR HA 5.000 . 5.000 1.936 1.610 2.288 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
260 1 21 THR HA 1 31 TYR QD 3.500 . 3.500 3.012 1.988 3.506 0.006 41 0 "[ . 1 . 2 . 3 . 4 ]" 1
261 1 21 THR HA 1 31 TYR QE 5.000 . 5.000 3.909 3.260 4.331 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
262 1 21 THR HB 1 31 TYR HA 6.000 . 6.000 4.508 3.257 5.129 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
263 1 21 THR HB 1 31 TYR QD 6.000 . 6.000 4.481 2.140 5.492 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
264 1 21 THR HB 1 31 TYR QE 6.000 . 6.000 4.116 1.935 5.337 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
265 1 21 THR MG 1 31 TYR HA 5.000 . 5.000 3.631 3.055 4.635 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
266 1 21 THR MG 1 31 TYR QD 5.000 . 5.000 3.179 1.974 4.296 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
267 1 21 THR MG 1 31 TYR QE 3.500 . 3.500 2.761 1.833 3.522 0.022 9 0 "[ . 1 . 2 . 3 . 4 ]" 1
268 1 21 THR HA 1 32 CYS H 5.000 . 5.000 3.429 2.649 3.779 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
269 1 21 THR MG 1 32 CYS H 5.000 . 5.000 5.031 4.974 5.100 0.100 19 0 "[ . 1 . 2 . 3 . 4 ]" 1
270 1 22 CYS H 1 23 TRP H 3.500 . 3.500 2.434 1.945 3.146 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
271 1 22 CYS HA 1 23 TRP H 5.000 . 5.000 3.259 2.743 3.546 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
272 1 22 CYS QB 1 23 TRP H 5.000 . 5.000 3.687 3.308 4.057 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
273 1 22 CYS H 1 30 HIS H 6.000 . 6.000 4.092 3.082 4.794 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
274 1 22 CYS H 1 31 TYR HA 5.000 . 5.000 2.542 1.977 3.233 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
275 1 22 CYS H 1 31 TYR QD 5.000 . 5.000 4.418 3.641 5.001 0.001 3 0 "[ . 1 . 2 . 3 . 4 ]" 1
276 1 22 CYS H 1 31 TYR QE 6.000 . 6.000 5.688 5.265 6.006 0.006 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
277 1 22 CYS H 1 32 CYS H 5.000 . 5.000 3.401 2.259 4.478 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
278 1 22 CYS QB 1 32 CYS H 6.000 . 6.000 3.538 2.582 4.565 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
279 1 22 CYS HA 1 39 CYS QB 6.000 . 6.000 5.404 4.182 6.058 0.058 19 0 "[ . 1 . 2 . 3 . 4 ]" 1
280 1 22 CYS QB 1 39 CYS H 6.000 . 6.000 4.857 3.685 5.951 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
281 1 22 CYS QB 1 39 CYS HA 5.000 . 5.000 4.124 2.864 4.948 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
282 1 22 CYS QB 1 39 CYS QB 6.000 . 6.000 3.386 1.917 4.204 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
283 1 23 TRP H 1 23 TRP HD1 5.000 . 5.000 4.657 4.292 4.780 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
284 1 23 TRP HA 1 24 LYS H 3.500 . 3.500 3.524 2.770 3.555 0.055 38 0 "[ . 1 . 2 . 3 . 4 ]" 1
285 1 23 TRP QB 1 24 LYS H 5.000 . 5.000 1.998 1.778 3.902 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
286 1 23 TRP HD1 1 24 LYS H 5.000 . 5.000 4.684 4.255 5.058 0.058 6 0 "[ . 1 . 2 . 3 . 4 ]" 1
287 1 23 TRP HD1 1 25 THR H 6.000 . 6.000 4.118 2.994 5.460 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
288 1 23 TRP HD1 1 25 THR MG 6.000 . 6.000 4.521 3.301 5.381 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
289 1 23 TRP HE1 1 25 THR MG 5.000 . 5.000 4.186 2.435 5.024 0.024 3 0 "[ . 1 . 2 . 3 . 4 ]" 1
290 1 23 TRP HZ2 1 25 THR MG 5.000 . 5.000 4.531 3.477 5.016 0.016 23 0 "[ . 1 . 2 . 3 . 4 ]" 1
291 1 23 TRP HH2 1 25 THR MG 6.000 . 6.000 5.212 4.514 5.763 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
292 1 23 TRP HZ3 1 25 THR MG 6.000 . 6.000 5.420 3.667 6.017 0.017 38 0 "[ . 1 . 2 . 3 . 4 ]" 1
293 1 23 TRP HE1 1 28 SER QB 6.000 . 6.000 5.897 4.673 6.097 0.097 41 0 "[ . 1 . 2 . 3 . 4 ]" 1
294 1 23 TRP HZ3 1 28 SER QB 5.000 . 5.000 3.621 1.895 4.919 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
295 1 23 TRP HH2 1 28 SER QB 6.000 . 6.000 4.607 3.693 5.621 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
296 1 23 TRP HD1 1 29 SER HA 6.000 . 6.000 5.990 5.355 6.076 0.076 3 0 "[ . 1 . 2 . 3 . 4 ]" 1
297 1 23 TRP HE3 1 29 SER HA 5.000 . 5.000 4.758 3.402 5.041 0.041 14 0 "[ . 1 . 2 . 3 . 4 ]" 1
298 1 23 TRP H 1 30 HIS H 5.000 . 5.000 3.354 2.367 4.038 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
299 1 23 TRP H 1 30 HIS QB 6.000 . 6.000 3.889 2.840 5.300 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
300 1 23 TRP HA 1 30 HIS H 6.000 . 6.000 4.838 4.272 5.193 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
301 1 23 TRP HA 1 30 HIS QB 6.000 . 6.000 5.190 4.778 6.008 0.008 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
302 1 23 TRP QB 1 30 HIS H 5.000 . 5.000 2.404 2.146 2.704 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
303 1 23 TRP QB 1 30 HIS QB 5.000 . 5.000 2.637 2.445 3.410 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
304 1 23 TRP HD1 1 30 HIS H 6.000 . 6.000 5.881 5.680 6.028 0.028 36 0 "[ . 1 . 2 . 3 . 4 ]" 1
305 1 23 TRP HE3 1 30 HIS H 5.000 . 5.000 4.175 3.557 4.860 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
306 1 23 TRP HD1 1 30 HIS QB 6.000 . 6.000 6.025 6.004 6.059 0.059 16 0 "[ . 1 . 2 . 3 . 4 ]" 1
307 1 23 TRP QB 1 30 HIS HD2 6.000 . 6.000 2.630 2.192 3.185 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
308 1 23 TRP HZ3 1 30 HIS HE1 6.000 . 6.000 3.492 2.781 4.182 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
309 1 23 TRP H 1 31 TYR HA 6.000 . 6.000 4.591 3.819 5.605 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
310 1 23 TRP HZ2 1 39 CYS QB 6.000 . 6.000 5.960 5.123 6.045 0.045 32 0 "[ . 1 . 2 . 3 . 4 ]" 1
311 1 23 TRP HZ3 1 41 SER QB 6.000 . 6.000 5.178 4.018 6.016 0.016 23 0 "[ . 1 . 2 . 3 . 4 ]" 1
312 1 24 LYS H 1 24 LYS QG 5.000 . 5.000 4.017 3.349 4.322 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
313 1 24 LYS HA 1 25 THR H 3.500 . 3.500 2.900 2.482 3.023 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
314 1 24 LYS QB 1 25 THR H 5.000 . 5.000 3.847 3.711 4.043 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
315 1 24 LYS QG 1 25 THR H 5.000 . 5.000 4.292 3.698 4.956 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
316 1 24 LYS H 1 25 THR MG 6.000 . 6.000 5.306 3.936 6.022 0.022 38 0 "[ . 1 . 2 . 3 . 4 ]" 1
317 1 24 LYS HA 1 28 SER H 6.000 . 6.000 5.448 4.665 6.013 0.013 12 0 "[ . 1 . 2 . 3 . 4 ]" 1
318 1 24 LYS H 1 29 SER HA 6.000 . 6.000 2.169 1.674 3.605 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
319 1 24 LYS HA 1 30 HIS H 6.000 . 6.000 3.510 3.011 4.666 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
320 1 24 LYS HA 1 30 HIS HD2 6.000 . 6.000 4.800 4.614 5.235 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
321 1 24 LYS QB 1 30 HIS H 6.000 . 6.000 4.376 4.033 4.909 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
322 1 24 LYS QB 1 30 HIS HD2 6.000 . 6.000 6.023 5.914 6.090 0.090 42 0 "[ . 1 . 2 . 3 . 4 ]" 1
323 1 25 THR H 1 26 SER H 5.000 . 5.000 4.504 3.648 4.651 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
324 1 25 THR HA 1 26 SER H 2.500 . 2.500 2.404 2.144 2.538 0.038 2 0 "[ . 1 . 2 . 3 . 4 ]" 1
325 1 25 THR MG 1 26 SER H 5.000 . 5.000 2.772 1.886 4.055 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
326 1 25 THR H 1 27 VAL H 6.000 . 6.000 4.815 3.455 5.425 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
327 1 25 THR H 1 28 SER H 5.000 . 5.000 4.074 3.510 4.535 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
328 1 25 THR H 1 29 SER HA 5.000 . 5.000 2.774 2.096 3.472 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
329 1 26 SER H 1 27 VAL H 3.500 . 3.500 3.001 2.469 3.538 0.038 7 0 "[ . 1 . 2 . 3 . 4 ]" 1
330 1 26 SER H 1 27 VAL HB 6.000 . 6.000 5.300 4.796 6.073 0.073 38 0 "[ . 1 . 2 . 3 . 4 ]" 1
331 1 26 SER HA 1 27 VAL H 3.500 . 3.500 3.236 2.587 3.547 0.047 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
332 1 26 SER QB 1 27 VAL H 5.000 . 5.000 3.305 2.181 4.023 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
333 1 26 SER QB 1 27 VAL MG1 6.000 . 6.000 4.033 2.979 5.351 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
334 1 26 SER QB 1 27 VAL MG2 6.000 . 6.000 4.674 2.447 5.627 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
335 1 26 SER H 1 28 SER H 5.000 . 5.000 4.299 3.801 4.974 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
336 1 26 SER QB 1 28 SER H 6.000 . 6.000 4.904 3.723 5.519 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
337 1 27 VAL H 1 28 SER H 2.500 . 2.500 2.165 1.864 2.527 0.027 20 0 "[ . 1 . 2 . 3 . 4 ]" 1
338 1 27 VAL H 1 28 SER HA 6.000 . 6.000 4.640 4.128 4.988 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
339 1 27 VAL HA 1 28 SER H 3.500 . 3.500 3.307 2.713 3.550 0.050 17 0 "[ . 1 . 2 . 3 . 4 ]" 1
340 1 27 VAL HB 1 28 SER H 5.000 . 5.000 4.086 3.066 4.623 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
341 1 27 VAL HB 1 28 SER QB 6.000 . 6.000 5.027 3.596 6.011 0.011 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
342 1 27 VAL QG 1 28 SER H 5.000 . 5.000 2.583 1.858 3.758 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
343 1 27 VAL MG1 1 28 SER QB 5.000 . 5.000 3.002 2.192 4.948 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
344 1 27 VAL MG2 1 28 SER QB 5.000 . 5.000 3.974 2.880 5.011 0.011 3 0 "[ . 1 . 2 . 3 . 4 ]" 1
345 1 28 SER H 1 29 SER H 5.000 . 5.000 3.678 2.638 4.499 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
346 1 28 SER HA 1 29 SER H 3.500 . 3.500 2.549 2.147 3.543 0.043 7 0 "[ . 1 . 2 . 3 . 4 ]" 1
347 1 28 SER QB 1 29 SER H 5.000 . 5.000 3.174 1.911 3.992 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
348 1 28 SER QB 1 30 HIS HD2 5.000 . 5.000 2.939 1.965 3.729 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
349 1 28 SER QB 1 30 HIS HE1 6.000 . 6.000 4.323 3.635 5.237 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
350 1 29 SER H 1 30 HIS H 5.000 . 5.000 4.173 3.491 4.619 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
351 1 29 SER HA 1 30 HIS H 3.500 . 3.500 2.162 2.115 2.365 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
352 1 29 SER H 1 30 HIS HD2 5.000 . 5.000 3.211 2.257 4.385 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
353 1 29 SER HA 1 30 HIS HD2 5.000 . 5.000 2.773 2.556 3.110 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
354 1 29 SER QB 1 30 HIS H 5.000 . 5.000 3.325 2.531 3.938 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
355 1 29 SER QB 1 31 TYR QD 6.000 . 6.000 4.678 3.914 5.419 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
356 1 29 SER QB 1 31 TYR QE 5.000 . 5.000 4.426 3.348 5.005 0.005 12 0 "[ . 1 . 2 . 3 . 4 ]" 1
357 1 30 HIS H 1 30 HIS HD2 5.000 . 5.000 2.509 2.178 3.114 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
358 1 30 HIS H 1 31 TYR HA 6.000 . 6.000 4.832 4.659 5.039 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
359 1 30 HIS H 1 31 TYR QE 6.000 . 6.000 5.768 5.062 6.006 0.006 24 0 "[ . 1 . 2 . 3 . 4 ]" 1
360 1 30 HIS HA 1 31 TYR H 3.500 . 3.500 2.439 2.130 2.853 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
361 1 30 HIS HA 1 31 TYR QD 5.000 . 5.000 3.500 2.892 4.009 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
362 1 30 HIS HA 1 31 TYR QE 6.000 . 6.000 5.326 4.629 6.007 0.007 25 0 "[ . 1 . 2 . 3 . 4 ]" 1
363 1 30 HIS QB 1 31 TYR H 5.000 . 5.000 2.461 1.845 3.456 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
364 1 30 HIS QB 1 40 PRO QD 6.000 . 6.000 2.880 1.872 4.004 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
365 1 30 HIS QB 1 40 PRO QG 6.000 . 6.000 3.321 1.958 5.049 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
366 1 30 HIS HD2 1 41 SER HA 6.000 . 6.000 5.922 5.409 6.025 0.025 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
367 1 30 HIS HE1 1 41 SER HA 5.000 . 5.000 2.440 1.983 3.694 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
368 1 30 HIS HE1 1 41 SER QB 5.000 . 5.000 3.904 3.224 4.853 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
369 1 30 HIS HE1 1 42 TYR H 6.000 . 6.000 3.260 2.450 4.823 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
370 1 30 HIS HE1 1 42 TYR QB 6.000 . 6.000 4.799 4.127 6.003 0.003 20 0 "[ . 1 . 2 . 3 . 4 ]" 1
371 1 30 HIS HD2 1 43 PRO QB 5.000 . 5.000 5.006 5.000 5.022 0.022 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
372 1 30 HIS HE1 1 43 PRO QB 6.000 . 6.000 5.547 3.742 6.009 0.009 19 0 "[ . 1 . 2 . 3 . 4 ]" 1
373 1 30 HIS HA 1 44 GLY H 6.000 . 6.000 3.273 2.225 5.575 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
374 1 31 TYR H 1 31 TYR QD 5.000 . 5.000 3.155 2.276 4.042 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
375 1 31 TYR H 1 32 CYS H 5.000 . 5.000 4.460 4.164 4.627 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
376 1 31 TYR HA 1 32 CYS H 2.500 . 2.500 2.290 2.143 2.489 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
377 1 31 TYR QB 1 32 CYS H 5.000 . 5.000 2.838 2.280 3.413 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
378 1 31 TYR QD 1 32 CYS H 5.000 . 5.000 3.677 3.039 4.377 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
379 1 31 TYR QE 1 32 CYS H 6.000 . 6.000 5.484 5.146 6.005 0.005 22 0 "[ . 1 . 2 . 3 . 4 ]" 1
380 1 31 TYR QE 1 44 GLY H 6.000 . 6.000 4.920 3.218 6.011 0.011 19 0 "[ . 1 . 2 . 3 . 4 ]" 1
381 1 31 TYR QE 1 44 GLY QA 5.000 . 5.000 4.545 3.029 5.005 0.005 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
382 1 32 CYS H 1 33 THR H 5.000 . 5.000 4.577 4.502 4.638 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
383 1 32 CYS H 1 33 THR HA 6.000 . 6.000 5.267 5.000 5.508 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
384 1 32 CYS H 1 33 THR MG 6.000 . 6.000 4.996 4.649 5.705 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
385 1 32 CYS HA 1 33 THR H 2.500 . 2.500 2.301 2.211 2.517 0.017 7 0 "[ . 1 . 2 . 3 . 4 ]" 1
386 1 32 CYS HA 1 33 THR MG 5.000 . 5.000 3.324 3.039 3.867 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
387 1 32 CYS QB 1 33 THR H 5.000 . 5.000 3.169 2.721 3.480 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
388 1 32 CYS H 1 34 GLY H 5.000 . 5.000 5.044 5.011 5.085 0.085 27 0 "[ . 1 . 2 . 3 . 4 ]" 1
389 1 32 CYS HA 1 34 GLY H 5.000 . 5.000 3.893 3.686 4.181 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
390 1 32 CYS QB 1 34 GLY H 5.000 . 5.000 2.563 2.133 2.934 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
391 1 32 CYS HA 1 35 ARG H 6.000 . 6.000 5.480 5.226 5.779 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
392 1 32 CYS QB 1 35 ARG H 6.000 . 6.000 4.920 4.313 5.228 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
393 1 32 CYS HA 1 36 SER H 6.000 . 6.000 5.897 5.558 6.025 0.025 19 0 "[ . 1 . 2 . 3 . 4 ]" 1
394 1 32 CYS QB 1 36 SER H 6.000 . 6.000 5.763 5.017 6.017 0.017 9 0 "[ . 1 . 2 . 3 . 4 ]" 1
395 1 32 CYS HA 1 39 CYS HA 5.000 . 5.000 3.872 3.453 4.656 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
396 1 32 CYS H 1 40 PRO QD 6.000 . 6.000 4.918 4.184 5.634 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
397 1 32 CYS HA 1 40 PRO QD 5.000 . 5.000 3.098 2.090 4.063 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
398 1 33 THR H 1 34 GLY H 3.500 . 3.500 2.446 2.206 2.601 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
399 1 33 THR H 1 34 GLY QA 6.000 . 6.000 4.169 3.953 4.292 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
400 1 33 THR HA 1 34 GLY H 5.000 . 5.000 3.078 3.010 3.159 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
401 1 33 THR HB 1 34 GLY H 6.000 . 6.000 4.519 4.364 4.614 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
402 1 33 THR MG 1 34 GLY H 5.000 . 5.000 4.146 3.342 4.338 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
403 1 33 THR H 1 35 ARG H 5.000 . 5.000 3.442 3.167 4.037 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
404 1 33 THR HB 1 35 ARG H 5.000 . 5.000 4.557 3.990 5.001 0.001 42 0 "[ . 1 . 2 . 3 . 4 ]" 1
405 1 33 THR HG1 1 35 ARG H 5.000 . 5.000 3.249 2.140 4.235 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
406 1 33 THR HG1 1 35 ARG QB 5.000 . 5.000 2.522 1.934 3.457 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
407 1 33 THR MG 1 35 ARG H 5.000 . 5.000 4.434 2.368 5.001 0.001 17 0 "[ . 1 . 2 . 3 . 4 ]" 1
408 1 33 THR H 1 36 SER H 5.000 . 5.000 4.186 3.882 4.445 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
409 1 33 THR HG1 1 36 SER H 5.000 . 5.000 3.756 2.591 5.002 0.002 37 0 "[ . 1 . 2 . 3 . 4 ]" 1
410 1 33 THR MG 1 36 SER H 6.000 . 6.000 4.840 3.004 5.351 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
411 1 33 THR MG 1 36 SER QB 6.000 . 6.000 5.415 4.316 6.010 0.010 24 0 "[ . 1 . 2 . 3 . 4 ]" 1
412 1 33 THR H 1 39 CYS HA 6.000 . 6.000 5.028 4.367 5.457 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
413 1 33 THR MG 1 39 CYS HA 5.000 . 5.000 4.869 4.128 5.015 0.015 31 0 "[ . 1 . 2 . 3 . 4 ]" 1
414 1 33 THR H 1 40 PRO QG 5.000 . 5.000 4.610 3.669 5.011 0.011 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
415 1 33 THR H 1 40 PRO QD 5.000 . 5.000 3.967 3.214 4.459 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
416 1 33 THR MG 1 40 PRO HA 6.000 . 6.000 5.370 4.086 6.002 0.002 32 0 "[ . 1 . 2 . 3 . 4 ]" 1
417 1 33 THR MG 1 40 PRO QG 5.000 . 5.000 2.784 1.986 3.334 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
418 1 33 THR MG 1 40 PRO QD 5.000 . 5.000 3.181 2.428 3.644 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
419 1 33 THR MG 1 42 TYR QE 6.000 . 6.000 4.726 3.249 6.003 0.003 22 0 "[ . 1 . 2 . 3 . 4 ]" 1
420 1 34 GLY H 1 35 ARG H 3.500 . 3.500 2.918 2.816 3.101 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
421 1 34 GLY H 1 35 ARG QB 6.000 . 6.000 4.686 4.559 5.030 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
422 1 34 GLY QA 1 35 ARG H 5.000 . 5.000 2.751 2.573 2.839 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
423 1 34 GLY H 1 36 SER H 5.000 . 5.000 4.461 4.102 4.976 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
424 1 34 GLY QA 1 36 SER H 5.000 . 5.000 4.229 3.617 4.874 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
425 1 35 ARG H 1 35 ARG QG 5.000 . 5.000 3.842 2.872 4.326 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
426 1 35 ARG H 1 35 ARG QD 6.000 . 6.000 4.563 3.259 5.204 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
427 1 35 ARG H 1 36 SER H 2.500 . 2.500 2.030 1.881 2.501 0.001 20 0 "[ . 1 . 2 . 3 . 4 ]" 1
428 1 35 ARG H 1 36 SER QB 6.000 . 6.000 4.473 3.760 5.196 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
429 1 35 ARG HA 1 36 SER H 3.500 . 3.500 3.506 3.066 3.553 0.053 10 0 "[ . 1 . 2 . 3 . 4 ]" 1
430 1 35 ARG QB 1 36 SER H 5.000 . 5.000 2.619 2.047 3.662 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
431 1 35 ARG QG 1 36 SER H 5.000 . 5.000 4.197 3.582 4.644 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
432 1 35 ARG QD 1 36 SER H 6.000 . 6.000 4.669 3.214 5.585 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
433 1 36 SER H 1 37 CYS H 5.000 . 5.000 4.418 4.282 4.570 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
434 1 36 SER HA 1 37 CYS H 2.500 . 2.500 2.447 2.298 2.516 0.016 36 0 "[ . 1 . 2 . 3 . 4 ]" 1
435 1 36 SER QB 1 37 CYS H 3.500 . 3.500 2.691 2.198 3.369 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
436 1 36 SER H 1 38 GLU H 5.000 . 5.000 4.577 4.287 5.003 0.003 6 0 "[ . 1 . 2 . 3 . 4 ]" 1
437 1 36 SER HA 1 38 GLU H 5.000 . 5.000 4.035 3.808 4.341 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
438 1 36 SER QB 1 38 GLU H 5.000 . 5.000 2.479 2.103 3.051 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
439 1 36 SER QB 1 38 GLU QB 6.000 . 6.000 3.246 2.732 4.230 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
440 1 37 CYS H 1 38 GLU H 2.500 . 2.500 2.516 2.380 2.535 0.035 21 0 "[ . 1 . 2 . 3 . 4 ]" 1
441 1 37 CYS HA 1 38 GLU H 5.000 . 5.000 3.272 3.068 3.495 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
442 1 37 CYS QB 1 38 GLU H 5.000 . 5.000 3.352 2.756 3.684 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
443 1 38 GLU H 1 38 GLU QG 5.000 . 5.000 3.163 1.970 4.202 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
444 1 38 GLU H 1 39 CYS H 5.000 . 5.000 4.267 3.862 4.628 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
445 1 38 GLU HA 1 39 CYS H 2.500 . 2.500 2.208 2.137 2.512 0.012 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
446 1 38 GLU QB 1 39 CYS H 5.000 . 5.000 3.585 2.590 4.040 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
447 1 38 GLU QG 1 39 CYS H 5.000 . 5.000 3.868 1.986 4.645 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
448 1 38 GLU QB 1 39 CYS HA 6.000 . 6.000 4.657 4.035 4.964 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
449 1 39 CYS H 1 40 PRO QD 5.000 . 5.000 4.300 4.007 4.405 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
450 1 39 CYS HA 1 40 PRO QB 6.000 . 6.000 4.649 4.529 4.736 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
451 1 39 CYS HA 1 40 PRO QG 5.000 . 5.000 3.864 3.782 4.006 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
452 1 39 CYS HA 1 40 PRO QD 3.500 . 3.500 1.957 1.874 2.099 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
453 1 39 CYS QB 1 40 PRO QD 5.000 . 5.000 2.905 2.164 3.740 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
454 1 40 PRO HA 1 41 SER H 2.500 . 2.500 2.432 2.206 2.530 0.030 17 0 "[ . 1 . 2 . 3 . 4 ]" 1
455 1 40 PRO HA 1 41 SER QB 6.000 . 6.000 4.378 3.961 4.812 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
456 1 40 PRO QB 1 41 SER H 5.000 . 5.000 2.553 2.288 3.065 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
457 1 40 PRO QG 1 41 SER H 6.000 . 6.000 4.274 3.931 4.604 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
458 1 40 PRO HA 1 42 TYR H 5.000 . 5.000 4.168 3.793 4.489 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
459 1 40 PRO HA 1 42 TYR QE 6.000 . 6.000 4.639 3.834 6.024 0.024 20 0 "[ . 1 . 2 . 3 . 4 ]" 1
460 1 40 PRO QB 1 42 TYR H 5.000 . 5.000 2.437 2.208 3.323 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
461 1 40 PRO QB 1 42 TYR QD 6.000 . 6.000 2.966 1.969 3.526 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
462 1 40 PRO QB 1 42 TYR QE 5.000 . 5.000 2.699 1.992 3.709 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
463 1 40 PRO QG 1 42 TYR H 6.000 . 6.000 4.054 2.747 5.031 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
464 1 40 PRO QG 1 42 TYR QD 6.000 . 6.000 4.424 3.183 5.163 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
465 1 40 PRO QG 1 42 TYR QE 6.000 . 6.000 3.719 2.724 4.869 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
466 1 41 SER H 1 42 TYR H 3.500 . 3.500 2.713 2.119 3.525 0.025 20 0 "[ . 1 . 2 . 3 . 4 ]" 1
467 1 41 SER H 1 42 TYR QD 6.000 . 6.000 3.064 2.392 3.715 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
468 1 41 SER H 1 42 TYR QE 6.000 . 6.000 4.200 3.538 5.011 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
469 1 41 SER HA 1 42 TYR H 3.500 . 3.500 2.978 2.578 3.486 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
470 1 41 SER QB 1 42 TYR H 5.000 . 5.000 3.809 2.916 4.035 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
471 1 41 SER QB 1 42 TYR QD 6.000 . 6.000 4.089 3.307 5.048 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
472 1 41 SER QB 1 42 TYR QE 6.000 . 6.000 5.704 4.837 6.009 0.009 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
473 1 42 TYR H 1 42 TYR QD 5.000 . 5.000 3.064 2.055 3.560 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
474 1 42 TYR H 1 43 PRO QD 6.000 . 6.000 4.285 3.891 4.417 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
475 1 42 TYR HA 1 43 PRO QG 6.000 . 6.000 3.980 3.829 4.009 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
476 1 42 TYR HA 1 43 PRO QD 3.500 . 3.500 2.069 1.919 2.099 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
477 1 42 TYR QB 1 43 PRO QD 5.000 . 5.000 2.273 2.120 3.526 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
478 1 42 TYR QD 1 43 PRO QG 6.000 . 6.000 4.136 4.067 4.584 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
479 1 42 TYR QE 1 43 PRO QG 6.000 . 6.000 6.004 5.985 6.019 0.019 20 0 "[ . 1 . 2 . 3 . 4 ]" 1
480 1 42 TYR QD 1 43 PRO QD 6.000 . 6.000 3.447 3.222 3.642 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
481 1 42 TYR QE 1 43 PRO QD 6.000 . 6.000 5.472 4.758 5.644 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
482 1 42 TYR QE 1 44 GLY QA 6.000 . 6.000 3.436 2.446 6.015 0.015 20 0 "[ . 1 . 2 . 3 . 4 ]" 1
483 1 42 TYR QD 1 46 GLY H 6.000 . 6.000 5.381 2.340 6.001 0.001 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
484 1 42 TYR QE 1 46 GLY H 6.000 . 6.000 5.206 2.647 6.001 0.001 2 0 "[ . 1 . 2 . 3 . 4 ]" 1
485 1 43 PRO HA 1 44 GLY H 3.500 . 3.500 2.423 2.157 3.540 0.040 2 0 "[ . 1 . 2 . 3 . 4 ]" 1
486 1 43 PRO QB 1 44 GLY H 5.000 . 5.000 2.874 1.975 3.783 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
487 1 43 PRO QG 1 44 GLY H 5.000 . 5.000 4.118 1.889 4.740 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
488 1 43 PRO QD 1 44 GLY H 5.000 . 5.000 4.748 2.614 5.006 0.006 27 0 "[ . 1 . 2 . 3 . 4 ]" 1
489 1 44 GLY H 1 45 ASN H 5.000 . 5.000 3.765 1.998 4.628 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
490 1 44 GLY QA 1 45 ASN H 5.000 . 5.000 2.358 2.112 2.814 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
491 1 45 ASN H 1 45 ASN QD 5.000 . 5.000 4.167 2.214 4.999 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
492 1 45 ASN HA 1 46 GLY H 5.000 . 5.000 2.947 2.143 3.571 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
493 1 45 ASN QB 1 46 GLY H 6.000 . 6.000 3.289 2.078 4.052 . 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 32
_Distance_constraint_stats_list.Viol_count 136
_Distance_constraint_stats_list.Viol_total 128.288
_Distance_constraint_stats_list.Viol_max 0.076
_Distance_constraint_stats_list.Viol_rms 0.0085
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0023
_Distance_constraint_stats_list.Viol_average_violations_only 0.0225
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 8 PRO 0.822 0.043 28 0 "[ . 1 . 2 . 3 . 4 ]"
1 9 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 11 ARG 0.000 0.000 2 0 "[ . 1 . 2 . 3 . 4 ]"
1 13 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 14 LYS 0.000 0.000 2 0 "[ . 1 . 2 . 3 . 4 ]"
1 16 LYS 0.000 0.000 2 0 "[ . 1 . 2 . 3 . 4 ]"
1 17 PRO 0.782 0.043 28 0 "[ . 1 . 2 . 3 . 4 ]"
1 22 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 23 TRP 1.922 0.076 28 0 "[ . 1 . 2 . 3 . 4 ]"
1 24 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 25 THR 2.213 0.076 28 0 "[ . 1 . 2 . 3 . 4 ]"
1 26 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 27 VAL 1.153 0.072 12 0 "[ . 1 . 2 . 3 . 4 ]"
1 28 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 29 SER 0.005 0.001 17 0 "[ . 1 . 2 . 3 . 4 ]"
1 30 HIS 1.113 0.072 12 0 "[ . 1 . 2 . 3 . 4 ]"
1 31 TYR 0.019 0.011 37 0 "[ . 1 . 2 . 3 . 4 ]"
1 32 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 33 THR 0.014 0.011 37 0 "[ . 1 . 2 . 3 . 4 ]"
1 34 GLY 0.005 0.001 17 0 "[ . 1 . 2 . 3 . 4 ]"
1 38 GLU 0.822 0.043 28 0 "[ . 1 . 2 . 3 . 4 ]"
1 39 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 40 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 42 TYR 0.014 0.011 37 0 "[ . 1 . 2 . 3 . 4 ]"
1 43 PRO 0.822 0.043 28 0 "[ . 1 . 2 . 3 . 4 ]"
1 44 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 45 ASN 0.005 0.001 17 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 3.331 2.609 4.201 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
2 1 9 CYS QB 1 16 LYS QB 6.000 . 6.000 3.686 3.051 4.229 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
3 1 11 ARG H 1 14 LYS QB 5.000 . 5.000 4.055 1.994 5.000 0.000 2 0 "[ . 1 . 2 . 3 . 4 ]" 2
4 1 13 CYS H 1 14 LYS QB 5.000 . 5.000 4.062 3.304 4.787 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
5 1 11 ARG QG 1 13 CYS H 6.000 . 6.000 4.177 2.364 5.531 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
6 1 23 TRP HH2 1 25 THR HA 6.000 . 6.000 5.998 5.645 6.076 0.076 28 0 "[ . 1 . 2 . 3 . 4 ]" 2
7 1 23 TRP HD1 1 25 THR HA 6.000 . 6.000 4.142 2.481 5.712 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
8 1 23 TRP HZ2 1 25 THR HA 6.000 . 6.000 5.328 4.468 6.017 0.017 6 0 "[ . 1 . 2 . 3 . 4 ]" 2
9 1 23 TRP HE1 1 25 THR HA 6.000 . 6.000 4.494 2.567 6.025 0.025 22 0 "[ . 1 . 2 . 3 . 4 ]" 2
10 1 22 CYS QB 1 23 TRP HE1 6.000 . 6.000 5.574 4.332 5.961 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
11 1 8 PRO QB 1 23 TRP HZ2 5.000 . 5.000 5.016 4.904 5.043 0.043 28 0 "[ . 1 . 2 . 3 . 4 ]" 2
12 1 8 PRO QG 1 23 TRP HH2 6.000 . 6.000 5.649 4.937 6.019 0.019 22 0 "[ . 1 . 2 . 3 . 4 ]" 2
13 1 22 CYS HA 1 24 LYS QB 6.000 . 6.000 3.852 3.602 4.129 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
14 1 25 THR MG 1 26 SER HA 6.000 . 6.000 3.918 3.535 4.446 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
15 1 25 THR HA 1 26 SER QB 6.000 . 6.000 4.176 3.673 4.611 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
16 1 25 THR HA 1 27 VAL H 5.000 . 5.000 3.356 2.062 4.269 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
17 1 25 THR HA 1 28 SER H 5.000 . 5.000 2.993 1.944 4.335 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
18 1 22 CYS HA 1 30 HIS HD2 6.000 . 6.000 2.772 2.555 3.108 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
19 1 29 SER QB 1 30 HIS HD2 6.000 . 6.000 4.125 3.922 4.357 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
20 1 30 HIS QB 1 40 PRO QD 6.000 . 6.000 2.856 1.871 3.928 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
21 1 23 TRP HE3 1 30 HIS HE1 6.000 . 6.000 3.982 3.583 4.327 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
22 1 25 THR MG 1 30 HIS HE1 6.000 . 6.000 5.939 5.377 6.072 0.072 12 0 "[ . 1 . 2 . 3 . 4 ]" 2
23 1 25 THR MG 1 30 HIS HD2 6.000 . 6.000 4.588 3.234 5.667 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
24 1 29 SER H 1 31 TYR QE 6.000 . 6.000 5.654 3.768 6.001 0.001 17 0 "[ . 1 . 2 . 3 . 4 ]" 2
25 1 16 LYS QB 1 32 CYS H 6.000 . 6.000 4.762 3.835 5.729 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
26 1 31 TYR QD 1 33 THR MG 6.000 . 6.000 5.335 4.499 6.011 0.011 37 0 "[ . 1 . 2 . 3 . 4 ]" 2
27 1 38 GLU HA 1 39 CYS HA 6.000 . 6.000 3.959 3.917 4.049 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
28 1 38 GLU HA 1 39 CYS QB 5.000 . 5.000 3.990 3.863 4.102 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
29 1 30 HIS HA 1 40 PRO QB 6.000 . 6.000 4.762 3.833 5.765 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
30 1 30 HIS HA 1 40 PRO QG 5.000 . 5.000 3.838 2.673 4.591 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
31 1 31 TYR QD 1 44 GLY H 5.000 . 5.000 3.274 1.996 4.669 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
32 1 31 TYR QD 1 44 GLY QA 5.000 . 5.000 3.079 1.974 3.866 . 0 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 6
_Distance_constraint_stats_list.Viol_count 34
_Distance_constraint_stats_list.Viol_total 10.163
_Distance_constraint_stats_list.Viol_max 0.030
_Distance_constraint_stats_list.Viol_rms 0.0033
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0010
_Distance_constraint_stats_list.Viol_average_violations_only 0.0071
_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 0.225 0.030 7 0 "[ . 1 . 2 . 3 . 4 ]"
1 16 LYS 0.225 0.030 7 0 "[ . 1 . 2 . 3 . 4 ]"
1 19 GLY 0.007 0.007 17 0 "[ . 1 . 2 . 3 . 4 ]"
1 20 THR 0.009 0.004 20 0 "[ . 1 . 2 . 3 . 4 ]"
1 32 CYS 0.017 0.007 17 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 2.247 1.819 2.330 0.030 7 0 "[ . 1 . 2 . 3 . 4 ]" 3
2 1 9 CYS O 1 16 LYS N 3.000 2.500 3.300 3.134 2.767 3.276 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
3 1 19 GLY H 1 32 CYS O 2.000 . 2.300 1.965 1.666 2.307 0.007 17 0 "[ . 1 . 2 . 3 . 4 ]" 3
4 1 19 GLY N 1 32 CYS O 3.000 2.500 3.300 2.781 2.557 3.175 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
5 1 20 THR O 1 32 CYS H 2.000 . 2.300 1.849 1.617 2.304 0.004 20 0 "[ . 1 . 2 . 3 . 4 ]" 3
6 1 20 THR O 1 32 CYS N 3.000 2.500 3.300 2.751 2.580 3.176 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 3
stop_
save_
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