NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
628247 |
6cku   |
30422 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6cku
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 451
_Distance_constraint_stats_list.Viol_count 640
_Distance_constraint_stats_list.Viol_total 4868.485
_Distance_constraint_stats_list.Viol_max 2.855
_Distance_constraint_stats_list.Viol_rms 0.1970
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0422
_Distance_constraint_stats_list.Viol_average_violations_only 0.4754
_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 ASP 0.335 0.226 6 0 "[ . 1 . ]"
1 2 VAL 29.116 1.008 13 15 "[ ***-*******+***]"
1 3 GLN 8.635 0.668 6 5 "[ *.+* *- . ]"
1 4 CYS 1.910 0.668 6 1 "[ .+ 1 . ]"
1 5 GLY 17.914 0.964 1 16 [+********-******]
1 6 GLY 16.224 0.964 1 11 "[+* ** * 1******]"
1 7 GLY 4.627 0.512 16 3 "[- . 1 * .+]"
1 8 PHE 32.821 1.201 16 16 [***********-***+]
1 9 SER 2.113 0.664 8 1 "[ . + 1 . ]"
1 10 CYS 17.459 0.841 10 8 "[ *. ***+-* * ]"
1 11 HIS 10.409 0.746 9 6 "[ *. +1 *-**]"
1 12 ASP 0.078 0.078 14 0 "[ . 1 . ]"
1 13 GLY 0.235 0.235 13 0 "[ . 1 . ]"
1 14 GLU 9.351 0.643 9 5 "[ *. * +1-* . ]"
1 15 THR 7.684 0.815 8 5 "[ * *. + 1 -* . ]"
1 16 CYS 15.626 0.870 16 14 "[****** -*1*****+]"
1 17 CYS 19.270 0.964 1 16 [+****-**********]
1 18 PRO 25.765 0.754 16 9 "[-* *. **1 ***+]"
1 19 THR 57.354 2.855 8 16 [*******+-*******]
1 20 SER 34.149 1.898 3 16 [*-+*************]
1 21 GLN 5.535 0.814 5 3 "[* + 1 - . ]"
1 22 THR 5.928 0.930 2 3 "[ + . *1 * . ]"
1 23 THR 40.058 1.898 3 16 [**+********-****]
1 24 TRP 97.102 1.898 3 16 [**+**********-**]
1 25 GLY 2.511 0.341 12 0 "[ . 1 . ]"
1 26 CYS 5.231 0.643 9 1 "[ . +1 . ]"
1 27 CYS 7.818 1.024 16 4 "[- * . 1 * .+]"
1 28 PRO 0.074 0.042 7 0 "[ . 1 . ]"
1 29 SER 1.205 0.396 15 0 "[ . 1 . ]"
1 30 PRO 2.182 0.391 16 0 "[ . 1 . ]"
1 31 LYS 13.842 0.964 1 11 "[+* ** * 1*-****]"
1 32 ALA 11.523 1.024 16 5 "[- * . 1 ** .+]"
1 33 VAL 7.174 0.819 12 5 "[ * .* 1*+ -. ]"
1 34 CYS 7.778 0.746 9 6 "[ *. +1 *-**]"
1 35 CYS 1.880 0.314 5 0 "[ . 1 . ]"
1 36 ASP 1.178 0.405 4 0 "[ . 1 . ]"
1 37 ASP 21.153 1.008 13 16 [****-*******+***]
1 38 MET 68.078 2.855 8 16 [*******+**-*****]
1 39 GLN 19.599 1.008 13 15 "[ ***-*******+***]"
1 40 HIS 14.403 0.746 9 8 "[ *** +1 *-**]"
1 41 CYS 2.341 0.466 13 0 "[ . 1 . ]"
1 42 CYS 7.711 0.746 9 6 "[ *. +1 *-**]"
1 43 PRO 13.258 0.746 9 7 "[- *. +1 ****]"
1 44 ALA 0.203 0.203 14 0 "[ . 1 . ]"
1 45 GLY 0.840 0.276 7 0 "[ . 1 . ]"
1 46 TYR 22.277 0.983 10 9 "[ * ** *+** -.*]"
1 47 LYS 12.770 0.894 3 7 "[- +*.* 1 **.*]"
1 48 CYS 4.558 0.999 1 2 "[+ - 1 . ]"
1 49 GLY 9.590 1.139 10 9 "[* **** **+ - ]"
1 50 PRO 1.847 0.658 16 1 "[ . 1 .+]"
1 51 GLY 1.095 0.492 12 0 "[ . 1 . ]"
1 52 GLY 0.101 0.057 14 0 "[ . 1 . ]"
1 53 THR 14.064 1.139 10 9 "[* **** **+ - ]"
1 54 CYS 1.014 0.663 9 1 "[ . +1 . ]"
1 55 ILE 45.064 2.086 16 16 [**-************+]
1 56 SER 8.347 0.983 10 5 "[ - * + * .*]"
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 26 CYS QB 1 27 CYS H 3.400 . 5.000 3.507 3.095 3.872 . 0 0 "[ . 1 . ]" 1
2 1 26 CYS HA 1 27 CYS H 3.400 . 5.000 2.144 2.109 2.172 . 0 0 "[ . 1 . ]" 1
3 1 25 GLY QA 1 26 CYS H 3.400 . 5.000 2.167 2.069 2.248 . 0 0 "[ . 1 . ]" 1
4 1 15 THR HB 1 27 CYS H 3.400 . 5.000 3.630 3.089 4.192 . 0 0 "[ . 1 . ]" 1
5 1 15 THR MG 1 27 CYS H 3.400 . 5.000 4.450 4.133 4.802 . 0 0 "[ . 1 . ]" 1
6 1 15 THR HA 1 16 CYS H 3.400 . 5.000 2.202 2.153 2.240 . 0 0 "[ . 1 . ]" 1
7 1 15 THR HB 1 16 CYS H 3.400 . 5.000 4.069 3.882 4.231 . 0 0 "[ . 1 . ]" 1
8 1 15 THR MG 1 16 CYS H 3.400 . 5.000 2.382 2.151 2.829 . 0 0 "[ . 1 . ]" 1
9 1 16 CYS HA 1 17 CYS H 3.400 . 5.000 2.180 2.131 2.401 . 0 0 "[ . 1 . ]" 1
10 1 16 CYS QB 1 17 CYS H 3.400 . 5.000 3.141 2.327 3.476 . 0 0 "[ . 1 . ]" 1
11 1 24 TRP QB 1 25 GLY H 3.400 . 5.000 3.191 2.883 3.537 . 0 0 "[ . 1 . ]" 1
12 1 14 GLU HA 1 15 THR H 3.400 . 5.000 2.474 2.289 2.692 . 0 0 "[ . 1 . ]" 1
13 1 14 GLU QG 1 15 THR H 3.400 . 5.000 4.015 2.976 4.466 . 0 0 "[ . 1 . ]" 1
14 1 14 GLU QB 1 15 THR H 3.400 . 5.000 2.388 2.109 2.709 . 0 0 "[ . 1 . ]" 1
15 1 12 ASP HB3 1 13 GLY H 3.400 . 5.000 3.742 3.025 4.667 . 0 0 "[ . 1 . ]" 1
16 1 12 ASP HB2 1 13 GLY H 3.400 . 5.000 4.120 3.074 4.517 . 0 0 "[ . 1 . ]" 1
17 1 13 GLY HA3 1 14 GLU H 3.400 . 5.000 3.215 3.077 3.408 . 0 0 "[ . 1 . ]" 1
18 1 13 GLY HA2 1 14 GLU H 3.400 . 5.000 3.321 2.990 3.482 . 0 0 "[ . 1 . ]" 1
19 1 12 ASP HA 1 14 GLU H 3.400 . 5.000 3.372 3.161 3.650 . 0 0 "[ . 1 . ]" 1
20 1 4 CYS H 1 5 GLY QA 3.400 . 5.000 3.597 2.945 4.232 . 0 0 "[ . 1 . ]" 1
21 1 12 ASP HA 1 13 GLY H 3.400 . 5.000 2.264 2.141 2.987 . 0 0 "[ . 1 . ]" 1
22 1 55 ILE HB 1 56 SER H 3.400 . 5.000 2.329 1.741 2.871 0.059 7 0 "[ . 1 . ]" 1
23 1 55 ILE MD 1 56 SER H 3.400 . 5.000 4.052 3.146 4.799 . 0 0 "[ . 1 . ]" 1
24 1 55 ILE MG 1 56 SER H 3.400 . 5.000 3.247 2.543 3.593 . 0 0 "[ . 1 . ]" 1
25 1 54 CYS QB 1 55 ILE H 3.400 . 5.000 3.246 2.662 3.714 . 0 0 "[ . 1 . ]" 1
26 1 54 CYS HA 1 55 ILE H 3.400 . 5.000 2.172 2.128 2.275 . 0 0 "[ . 1 . ]" 1
27 1 53 THR HB 1 54 CYS H 3.400 . 5.000 2.455 1.898 3.056 . 0 0 "[ . 1 . ]" 1
28 1 53 THR HA 1 54 CYS H 3.400 . 5.000 2.446 2.225 2.748 . 0 0 "[ . 1 . ]" 1
29 1 53 THR MG 1 54 CYS H 3.400 . 5.000 3.402 2.914 4.041 . 0 0 "[ . 1 . ]" 1
30 1 52 GLY HA2 1 53 THR H 3.400 . 5.000 2.883 2.187 3.547 . 0 0 "[ . 1 . ]" 1
31 1 52 GLY HA3 1 53 THR H 3.400 . 5.000 3.384 2.354 3.557 . 0 0 "[ . 1 . ]" 1
32 1 51 GLY QA 1 52 GLY H 3.400 . 5.000 2.853 2.755 2.894 . 0 0 "[ . 1 . ]" 1
33 1 47 LYS HA 1 48 CYS H 3.400 . 5.000 2.332 2.255 2.386 . 0 0 "[ . 1 . ]" 1
34 1 47 LYS H 1 55 ILE HB 3.400 . 5.000 4.999 4.376 5.534 0.534 14 1 "[ . 1 +. ]" 1
35 1 48 CYS HA 1 49 GLY H 3.400 . 5.000 2.210 2.145 2.306 . 0 0 "[ . 1 . ]" 1
36 1 32 ALA HA 1 33 VAL H 3.400 . 5.000 2.270 2.105 2.426 . 0 0 "[ . 1 . ]" 1
37 1 47 LYS HB2 1 48 CYS H 3.400 . 5.000 3.480 2.471 4.232 . 0 0 "[ . 1 . ]" 1
38 1 47 LYS QD 1 48 CYS H 3.400 . 5.000 3.064 2.311 3.632 . 0 0 "[ . 1 . ]" 1
39 1 49 GLY H 1 54 CYS HA 3.400 . 5.000 3.520 2.645 4.159 . 0 0 "[ . 1 . ]" 1
40 1 49 GLY H 1 53 THR H 3.400 . 5.000 3.335 2.071 4.451 . 0 0 "[ . 1 . ]" 1
41 1 48 CYS HA 1 55 ILE H 3.400 . 5.000 3.893 3.602 4.171 . 0 0 "[ . 1 . ]" 1
42 1 33 VAL MG1 1 34 CYS H 3.400 . 5.000 2.925 2.364 3.449 . 0 0 "[ . 1 . ]" 1
43 1 33 VAL MG2 1 45 GLY H 3.400 . 5.000 3.186 2.807 3.626 . 0 0 "[ . 1 . ]" 1
44 1 33 VAL MG2 1 34 CYS H 3.400 . 5.000 4.288 4.124 4.462 . 0 0 "[ . 1 . ]" 1
45 1 32 ALA MB 1 33 VAL H 3.400 . 5.000 2.753 2.315 3.196 . 0 0 "[ . 1 . ]" 1
46 1 33 VAL HA 1 34 CYS H 3.400 . 5.000 2.169 2.148 2.200 . 0 0 "[ . 1 . ]" 1
47 1 41 CYS HA 1 42 CYS H 3.400 . 5.000 2.281 2.191 2.377 . 0 0 "[ . 1 . ]" 1
48 1 41 CYS HB2 1 42 CYS H 3.400 . 5.000 3.383 2.702 4.284 . 0 0 "[ . 1 . ]" 1
49 1 41 CYS HB3 1 42 CYS H 3.400 . 5.000 3.813 3.156 4.276 . 0 0 "[ . 1 . ]" 1
50 1 1 ASP HA 1 2 VAL H 3.400 . 5.000 2.649 2.197 3.384 . 0 0 "[ . 1 . ]" 1
51 1 1 ASP QB 1 2 VAL H 3.400 . 5.000 2.074 1.693 3.034 0.107 16 0 "[ . 1 . ]" 1
52 1 2 VAL HA 1 3 GLN H 3.400 . 5.000 2.311 2.138 3.461 . 0 0 "[ . 1 . ]" 1
53 1 36 ASP HA 1 37 ASP H 3.400 . 5.000 3.444 3.404 3.491 . 0 0 "[ . 1 . ]" 1
54 1 2 VAL HB 1 3 GLN H 3.400 . 5.000 3.985 1.888 4.408 . 0 0 "[ . 1 . ]" 1
55 1 11 HIS HB2 1 12 ASP H 3.400 . 5.000 3.836 3.176 4.183 . 0 0 "[ . 1 . ]" 1
56 1 11 HIS HB3 1 12 ASP H 3.400 . 5.000 2.768 2.323 3.060 . 0 0 "[ . 1 . ]" 1
57 1 11 HIS HA 1 12 ASP H 3.400 . 5.000 2.354 2.214 2.545 . 0 0 "[ . 1 . ]" 1
58 1 2 VAL H 1 11 HIS HA 3.400 . 5.000 4.454 3.455 5.689 0.689 16 1 "[ . 1 .+]" 1
59 1 2 VAL HB 1 10 CYS H 3.400 . 5.000 3.117 1.867 3.856 . 0 0 "[ . 1 . ]" 1
60 1 10 CYS QB 1 11 HIS H 3.400 . 5.000 2.217 1.892 2.937 . 0 0 "[ . 1 . ]" 1
61 1 9 SER HA 1 10 CYS H 3.400 . 5.000 2.352 2.274 2.560 . 0 0 "[ . 1 . ]" 1
62 1 15 THR H 1 27 CYS QB 3.400 . 5.000 3.329 2.753 4.085 . 0 0 "[ . 1 . ]" 1
63 1 3 GLN HA 1 4 CYS H 3.400 . 5.000 2.198 2.125 2.484 . 0 0 "[ . 1 . ]" 1
64 1 8 PHE HA 1 9 SER H 3.400 . 5.000 2.592 2.501 2.630 . 0 0 "[ . 1 . ]" 1
65 1 8 PHE QB 1 9 SER H 3.400 . 5.000 1.988 1.820 2.101 . 0 0 "[ . 1 . ]" 1
66 1 7 GLY QA 1 8 PHE H 3.400 . 5.000 2.741 2.295 2.979 . 0 0 "[ . 1 . ]" 1
67 1 46 TYR HB3 1 47 LYS H 3.400 . 5.000 2.364 2.224 2.496 . 0 0 "[ . 1 . ]" 1
68 1 46 TYR HA 1 47 LYS H 3.400 . 5.000 2.434 2.372 2.491 . 0 0 "[ . 1 . ]" 1
69 1 45 GLY HA2 1 46 TYR H 3.400 . 5.000 3.315 3.151 3.434 . 0 0 "[ . 1 . ]" 1
70 1 45 GLY HA3 1 46 TYR H 3.400 . 5.000 3.275 3.177 3.467 . 0 0 "[ . 1 . ]" 1
71 1 44 ALA HA 1 45 GLY H 3.400 . 5.000 2.159 2.113 2.224 . 0 0 "[ . 1 . ]" 1
72 1 44 ALA MB 1 45 GLY H 3.400 . 5.000 3.298 3.046 3.551 . 0 0 "[ . 1 . ]" 1
73 1 3 GLN HB3 1 5 GLY H 3.400 . 5.000 4.158 2.779 5.409 0.409 6 0 "[ . 1 . ]" 1
74 1 4 CYS QB 1 5 GLY H 3.400 . 5.000 2.526 1.850 3.840 . 0 0 "[ . 1 . ]" 1
75 1 4 CYS HA 1 5 GLY H 3.400 . 5.000 3.460 2.497 3.568 . 0 0 "[ . 1 . ]" 1
76 1 6 GLY QA 1 7 GLY H 3.400 . 5.000 2.507 2.205 2.919 . 0 0 "[ . 1 . ]" 1
77 1 5 GLY QA 1 6 GLY H 3.400 . 5.000 2.401 2.111 2.749 . 0 0 "[ . 1 . ]" 1
78 1 39 GLN QB 1 40 HIS H 3.400 . 5.000 3.958 3.834 4.087 . 0 0 "[ . 1 . ]" 1
79 1 39 GLN HG3 1 40 HIS H 3.400 . 5.000 4.820 3.914 5.601 0.601 13 1 "[ . 1 + . ]" 1
80 1 39 GLN HG2 1 40 HIS H 3.400 . 5.000 4.806 3.881 5.709 0.709 5 2 "[ + 1 .-]" 1
81 1 40 HIS HA 1 41 CYS H 3.400 . 5.000 2.594 2.383 2.633 . 0 0 "[ . 1 . ]" 1
82 1 33 VAL HB 1 42 CYS H 3.400 . 5.000 3.427 3.092 3.725 . 0 0 "[ . 1 . ]" 1
83 1 32 ALA MB 1 42 CYS H 3.400 . 5.000 3.462 3.072 4.092 . 0 0 "[ . 1 . ]" 1
84 1 33 VAL MG2 1 42 CYS H 3.400 . 5.000 4.208 3.358 4.685 . 0 0 "[ . 1 . ]" 1
85 1 33 VAL MG1 1 42 CYS H 3.400 . 5.000 4.499 3.993 4.913 . 0 0 "[ . 1 . ]" 1
86 1 18 PRO HA 1 19 THR H 3.400 . 5.000 2.373 2.154 2.705 . 0 0 "[ . 1 . ]" 1
87 1 20 SER HA 1 22 THR H 3.400 . 5.000 4.885 4.053 5.840 0.840 12 1 "[ . 1 + . ]" 1
88 1 20 SER HB2 1 22 THR H 3.400 . 5.000 3.526 2.446 5.508 0.508 2 1 "[ + . 1 . ]" 1
89 1 20 SER HB3 1 22 THR H 3.400 . 5.000 3.186 2.366 4.494 . 0 0 "[ . 1 . ]" 1
90 1 18 PRO QB 1 19 THR H 3.400 . 5.000 3.831 3.533 4.025 . 0 0 "[ . 1 . ]" 1
91 1 48 CYS HB3 1 49 GLY H 3.400 . 5.000 3.331 2.712 4.110 . 0 0 "[ . 1 . ]" 1
92 1 35 CYS H 1 41 CYS HA 3.400 . 5.000 1.782 1.656 2.155 0.144 1 0 "[ . 1 . ]" 1
93 1 35 CYS HA 1 36 ASP H 3.400 . 5.000 2.119 2.075 2.141 . 0 0 "[ . 1 . ]" 1
94 1 35 CYS QB 1 36 ASP H 3.400 . 5.000 3.672 3.292 3.894 . 0 0 "[ . 1 . ]" 1
95 1 19 THR HB 1 38 MET H 3.400 . 5.000 3.355 3.343 3.375 . 0 0 "[ . 1 . ]" 1
96 1 37 ASP QB 1 38 MET H 3.400 . 5.000 2.624 2.455 3.372 . 0 0 "[ . 1 . ]" 1
97 1 35 CYS QB 1 38 MET H 3.400 . 5.000 3.698 3.450 4.048 . 0 0 "[ . 1 . ]" 1
98 1 35 CYS QB 1 37 ASP H 3.400 . 5.000 3.780 3.290 4.212 . 0 0 "[ . 1 . ]" 1
99 1 38 MET HA 1 39 GLN H 3.400 . 5.000 3.483 3.415 3.513 . 0 0 "[ . 1 . ]" 1
100 1 24 TRP HA 1 25 GLY H 3.400 . 5.000 2.183 2.133 2.293 . 0 0 "[ . 1 . ]" 1
101 1 23 THR HA 1 24 TRP H 3.400 . 5.000 2.310 2.139 2.573 . 0 0 "[ . 1 . ]" 1
102 1 23 THR HB 1 24 TRP H 3.400 . 5.000 3.203 2.193 4.241 . 0 0 "[ . 1 . ]" 1
103 1 23 THR MG 1 24 TRP H 3.400 . 5.000 2.814 1.992 3.927 . 0 0 "[ . 1 . ]" 1
104 1 18 PRO HA 1 25 GLY H 3.400 . 5.000 3.814 3.391 4.187 . 0 0 "[ . 1 . ]" 1
105 1 15 THR H 1 27 CYS H 3.400 . 5.000 2.524 1.772 3.247 0.028 5 0 "[ . 1 . ]" 1
106 1 2 VAL MG1 1 3 GLN H 3.400 . 5.000 2.808 1.888 3.893 . 0 0 "[ . 1 . ]" 1
107 1 22 THR HB 1 23 THR H 3.400 . 5.000 4.342 3.932 4.569 . 0 0 "[ . 1 . ]" 1
108 1 22 THR HA 1 23 THR H 3.400 . 5.000 3.223 2.978 3.542 . 0 0 "[ . 1 . ]" 1
109 1 19 THR H 1 24 TRP HA 3.400 . 5.000 3.571 3.188 3.840 . 0 0 "[ . 1 . ]" 1
110 1 34 CYS HA 1 35 CYS H 3.400 . 5.000 2.213 2.145 2.373 . 0 0 "[ . 1 . ]" 1
111 1 43 PRO QB 1 44 ALA H 3.400 . 5.000 3.161 2.828 3.323 . 0 0 "[ . 1 . ]" 1
112 1 50 PRO HA 1 51 GLY H 3.400 . 5.000 2.812 2.150 3.500 . 0 0 "[ . 1 . ]" 1
113 1 8 PHE QD 1 24 TRP HD1 3.400 . 5.000 2.521 2.095 3.038 . 0 0 "[ . 1 . ]" 1
114 1 6 GLY QA 1 8 PHE QD 3.400 . 5.000 4.784 3.590 5.814 0.814 5 3 "[* + 1 - . ]" 1
115 1 8 PHE HZ 1 23 THR HA 3.400 . 5.000 3.644 2.651 4.556 . 0 0 "[ . 1 . ]" 1
116 1 2 VAL H 1 10 CYS QB 3.400 . 5.000 4.440 3.830 5.354 0.354 16 0 "[ . 1 . ]" 1
117 1 2 VAL H 1 9 SER QB 3.400 . 5.000 3.678 2.971 5.326 0.326 9 0 "[ . 1 . ]" 1
118 1 2 VAL H 1 10 CYS H 3.400 . 5.000 2.964 2.179 4.327 . 0 0 "[ . 1 . ]" 1
119 1 28 PRO HD2 1 29 SER H 3.400 . 5.000 2.867 2.359 3.464 . 0 0 "[ . 1 . ]" 1
120 1 30 PRO HB2 1 31 LYS H 3.400 . 5.000 1.829 1.409 2.648 0.391 16 0 "[ . 1 . ]" 1
121 1 4 CYS H 1 9 SER HA 3.400 . 5.000 2.592 1.823 3.127 . 0 0 "[ . 1 . ]" 1
122 1 4 CYS H 1 5 GLY H 3.400 . 5.000 2.884 2.340 3.414 . 0 0 "[ . 1 . ]" 1
123 1 7 GLY H 1 8 PHE H 3.400 . 5.000 2.440 1.743 3.324 0.057 12 0 "[ . 1 . ]" 1
124 1 5 GLY H 1 8 PHE H 3.400 . 5.000 3.836 3.065 5.791 0.791 10 1 "[ . + . ]" 1
125 1 13 GLY H 1 14 GLU H 3.400 . 5.000 2.454 1.565 2.671 0.235 13 0 "[ . 1 . ]" 1
126 1 2 VAL MG2 1 14 GLU H 3.400 . 5.000 3.580 2.097 4.424 . 0 0 "[ . 1 . ]" 1
127 1 16 CYS HA 1 27 CYS H 3.400 . 5.000 3.690 2.876 4.234 . 0 0 "[ . 1 . ]" 1
128 1 17 CYS H 1 26 CYS HA 3.400 . 5.000 3.959 3.691 4.161 . 0 0 "[ . 1 . ]" 1
129 1 20 SER H 1 23 THR H 3.400 . 5.000 4.143 3.586 4.814 . 0 0 "[ . 1 . ]" 1
130 1 22 THR H 1 23 THR H 3.400 . 5.000 2.073 1.792 2.605 0.008 11 0 "[ . 1 . ]" 1
131 1 20 SER H 1 22 THR H 3.400 . 5.000 4.936 3.995 5.930 0.930 2 3 "[ + . *1 - . ]" 1
132 1 31 LYS H 1 32 ALA H 3.400 . 5.000 3.015 2.351 3.490 . 0 0 "[ . 1 . ]" 1
133 1 33 VAL H 1 43 PRO HA 3.400 . 5.000 4.591 4.371 4.806 . 0 0 "[ . 1 . ]" 1
134 1 33 VAL H 1 42 CYS H 3.400 . 5.000 2.860 2.491 3.292 . 0 0 "[ . 1 . ]" 1
135 1 33 VAL H 1 42 CYS QB 3.400 . 5.000 3.355 2.885 3.741 . 0 0 "[ . 1 . ]" 1
136 1 35 CYS QB 1 40 HIS H 3.400 . 5.000 2.676 2.383 3.321 . 0 0 "[ . 1 . ]" 1
137 1 36 ASP H 1 37 ASP H 3.400 . 5.000 2.367 2.298 2.482 . 0 0 "[ . 1 . ]" 1
138 1 37 ASP H 1 38 MET H 3.400 . 5.000 2.764 2.684 2.956 . 0 0 "[ . 1 . ]" 1
139 1 38 MET H 1 39 GLN H 3.400 . 5.000 3.108 2.955 3.351 . 0 0 "[ . 1 . ]" 1
140 1 44 ALA HA 1 46 TYR H 3.400 . 5.000 3.547 3.325 3.742 . 0 0 "[ . 1 . ]" 1
141 1 45 GLY H 1 46 TYR H 3.400 . 5.000 2.222 1.898 2.582 . 0 0 "[ . 1 . ]" 1
142 1 47 LYS H 1 55 ILE H 3.400 . 5.000 2.921 2.408 3.401 . 0 0 "[ . 1 . ]" 1
143 1 52 GLY H 1 53 THR H 3.400 . 5.000 2.798 1.875 3.553 . 0 0 "[ . 1 . ]" 1
144 1 46 TYR QD 1 47 LYS H 3.400 . 5.000 3.648 3.321 3.864 . 0 0 "[ . 1 . ]" 1
145 1 24 TRP HE3 1 25 GLY H 3.400 . 5.000 3.227 2.542 3.711 . 0 0 "[ . 1 . ]" 1
146 1 19 THR H 1 25 GLY H 3.400 . 5.000 3.587 3.099 4.350 . 0 0 "[ . 1 . ]" 1
147 1 46 TYR H 1 47 LYS H 3.400 . 5.000 4.188 4.137 4.232 . 0 0 "[ . 1 . ]" 1
148 1 5 GLY QA 1 24 TRP HE1 3.400 . 5.000 4.359 3.724 5.279 0.279 4 0 "[ . 1 . ]" 1
149 1 18 PRO HA 1 24 TRP HE1 3.400 . 5.000 5.302 4.737 5.703 0.703 16 4 "[ . -*1 *+]" 1
150 1 46 TYR HB2 1 55 ILE H 3.400 . 5.000 5.164 4.811 5.242 0.242 15 0 "[ . 1 . ]" 1
151 1 19 THR MG 1 25 GLY H 3.400 . 5.000 3.292 2.390 3.632 . 0 0 "[ . 1 . ]" 1
152 1 11 HIS H 1 14 GLU QG 3.400 . 5.000 2.240 1.976 2.979 . 0 0 "[ . 1 . ]" 1
153 1 33 VAL MG1 1 48 CYS H 3.400 . 5.000 4.335 3.271 5.236 0.236 9 0 "[ . 1 . ]" 1
154 1 2 VAL MG2 1 13 GLY H 3.400 . 5.000 3.504 2.401 4.100 . 0 0 "[ . 1 . ]" 1
155 1 4 CYS H 1 8 PHE QB 3.400 . 5.000 4.279 3.626 4.711 . 0 0 "[ . 1 . ]" 1
156 1 3 GLN HG2 1 4 CYS H 3.400 . 5.000 4.535 3.148 5.668 0.668 6 1 "[ .+ 1 . ]" 1
157 1 33 VAL MG2 1 46 TYR H 3.400 . 5.000 3.423 2.846 3.854 . 0 0 "[ . 1 . ]" 1
158 1 44 ALA MB 1 46 TYR H 3.400 . 5.000 4.620 4.404 4.815 . 0 0 "[ . 1 . ]" 1
159 1 33 VAL HB 1 46 TYR H 3.400 . 5.000 5.322 4.671 5.819 0.819 12 5 "[ * .* 1*+ -. ]" 1
160 1 32 ALA MB 1 44 ALA H 3.400 . 5.000 3.084 2.547 3.635 . 0 0 "[ . 1 . ]" 1
161 1 21 GLN QG 1 22 THR H 3.400 . 5.000 3.739 2.468 4.588 . 0 0 "[ . 1 . ]" 1
162 1 21 GLN HB3 1 22 THR H 3.400 . 5.000 3.545 1.998 4.367 . 0 0 "[ . 1 . ]" 1
163 1 2 VAL MG2 1 10 CYS H 3.400 . 5.000 3.860 2.782 4.884 . 0 0 "[ . 1 . ]" 1
164 1 18 PRO QB 1 24 TRP HE1 3.400 . 5.000 4.371 3.965 4.563 . 0 0 "[ . 1 . ]" 1
165 1 46 TYR QD 1 55 ILE H 3.400 . 5.000 4.229 3.507 5.365 0.365 4 0 "[ . 1 . ]" 1
166 1 35 CYS H 1 42 CYS H 3.400 . 5.000 3.402 2.983 4.075 . 0 0 "[ . 1 . ]" 1
167 1 47 LYS H 1 54 CYS HA 3.400 . 5.000 4.178 3.621 4.784 . 0 0 "[ . 1 . ]" 1
168 1 2 VAL MG1 1 16 CYS H 3.400 . 5.000 4.409 3.054 5.814 0.814 4 2 "[ +. - 1 . ]" 1
169 1 39 GLN H 1 40 HIS HB2 3.400 . 5.000 3.492 3.197 5.336 0.336 13 0 "[ . 1 . ]" 1
170 1 35 CYS QB 1 39 GLN H 3.400 . 5.000 4.197 3.906 4.715 . 0 0 "[ . 1 . ]" 1
171 1 39 GLN H 1 40 HIS HB3 3.400 . 5.000 4.839 3.886 5.246 0.246 7 0 "[ . 1 . ]" 1
172 1 8 PHE QD 1 9 SER H 3.400 . 5.000 3.014 2.344 3.481 . 0 0 "[ . 1 . ]" 1
173 1 51 GLY H 1 52 GLY H 3.400 . 5.000 2.564 1.990 2.984 . 0 0 "[ . 1 . ]" 1
174 1 4 CYS QB 1 8 PHE H 3.400 . 5.000 2.949 2.619 3.380 . 0 0 "[ . 1 . ]" 1
175 1 8 PHE H 1 24 TRP QB 3.400 . 5.000 4.078 3.269 5.080 0.080 16 0 "[ . 1 . ]" 1
176 1 3 GLN HA 1 10 CYS H 3.400 . 5.000 4.696 3.060 5.596 0.596 10 1 "[ . + . ]" 1
177 1 1 ASP QB 1 10 CYS H 3.400 . 5.000 3.531 2.639 4.724 . 0 0 "[ . 1 . ]" 1
178 1 11 HIS H 1 14 GLU QB 3.400 . 5.000 3.122 2.713 3.438 . 0 0 "[ . 1 . ]" 1
179 1 15 THR H 1 26 CYS HA 3.400 . 5.000 4.000 3.461 4.852 . 0 0 "[ . 1 . ]" 1
180 1 47 LYS H 1 56 SER HA 3.400 . 5.000 3.895 3.462 5.460 0.460 10 0 "[ . 1 . ]" 1
181 1 14 GLU QB 1 27 CYS H 3.400 . 5.000 3.462 2.978 4.008 . 0 0 "[ . 1 . ]" 1
182 1 27 CYS QB 1 29 SER H 3.400 . 5.000 3.427 2.583 5.396 0.396 15 0 "[ . 1 . ]" 1
183 1 39 GLN H 1 40 HIS HA 3.400 . 5.000 4.746 4.597 5.011 0.011 13 0 "[ . 1 . ]" 1
184 1 42 CYS QB 1 46 TYR H 3.400 . 5.000 3.944 3.738 4.244 . 0 0 "[ . 1 . ]" 1
185 1 51 GLY QA 1 53 THR H 3.400 . 5.000 4.042 3.093 5.492 0.492 12 0 "[ . 1 . ]" 1
186 1 1 ASP H1 1 55 ILE QG 3.400 . 5.000 3.788 3.151 4.344 . 0 0 "[ . 1 . ]" 1
187 1 8 PHE QD 1 24 TRP H 3.400 . 5.000 3.688 2.766 4.205 . 0 0 "[ . 1 . ]" 1
188 1 20 SER H 1 38 MET QB 3.400 . 5.000 4.392 4.030 5.100 0.100 1 0 "[ . 1 . ]" 1
189 1 37 ASP QB 1 55 ILE H 3.400 . 5.000 3.529 3.324 3.776 . 0 0 "[ . 1 . ]" 1
190 1 49 GLY H 1 55 ILE H 3.400 . 5.000 4.317 3.825 5.034 0.034 6 0 "[ . 1 . ]" 1
191 1 48 CYS HA 1 53 THR H 3.400 . 5.000 4.780 2.933 5.999 0.999 1 2 "[+ - 1 . ]" 1
192 1 4 CYS H 1 8 PHE H 3.400 . 5.000 4.531 3.832 5.266 0.266 14 0 "[ . 1 . ]" 1
193 1 18 PRO QB 1 20 SER H 3.400 . 5.000 3.455 3.133 3.748 . 0 0 "[ . 1 . ]" 1
194 1 20 SER H 1 24 TRP HA 3.400 . 5.000 4.776 4.281 5.153 0.153 8 0 "[ . 1 . ]" 1
195 1 13 GLY HA2 1 23 THR H 3.400 . 5.000 3.016 2.122 4.369 . 0 0 "[ . 1 . ]" 1
196 1 35 CYS HA 1 37 ASP H 3.400 . 5.000 3.559 3.458 3.694 . 0 0 "[ . 1 . ]" 1
197 1 38 MET H 1 40 HIS H 3.400 . 5.000 4.180 4.034 4.370 . 0 0 "[ . 1 . ]" 1
198 1 15 THR HA 1 32 ALA H 3.400 . 5.000 3.601 3.300 4.428 . 0 0 "[ . 1 . ]" 1
199 1 8 PHE QB 1 38 MET H 3.400 . 5.000 2.620 2.453 3.354 . 0 0 "[ . 1 . ]" 1
200 1 11 HIS H 1 40 HIS HD2 3.400 . 5.000 4.514 2.671 5.466 0.466 13 0 "[ . 1 . ]" 1
201 1 45 GLY H 1 46 TYR QD 3.400 . 5.000 4.488 3.611 5.276 0.276 7 0 "[ . 1 . ]" 1
202 1 17 CYS H 1 27 CYS H 3.400 . 5.000 4.441 3.964 4.919 . 0 0 "[ . 1 . ]" 1
203 1 17 CYS QB 1 27 CYS H 3.400 . 5.000 4.505 4.033 5.007 0.007 7 0 "[ . 1 . ]" 1
204 1 34 CYS HA 1 42 CYS H 3.400 . 5.000 3.626 3.160 4.144 . 0 0 "[ . 1 . ]" 1
205 1 31 LYS HB3 1 55 ILE H 3.400 . 5.000 4.021 3.304 4.815 . 0 0 "[ . 1 . ]" 1
206 1 18 PRO QB 1 55 ILE H 3.400 . 5.000 4.360 3.678 5.017 0.017 4 0 "[ . 1 . ]" 1
207 1 47 LYS H 1 54 CYS QB 3.400 . 5.000 3.995 3.169 5.044 0.044 15 0 "[ . 1 . ]" 1
208 1 11 HIS H 1 14 GLU H 3.400 . 5.000 4.703 4.301 5.177 0.177 6 0 "[ . 1 . ]" 1
209 1 10 CYS H 1 14 GLU H 3.400 . 5.000 4.618 4.265 5.015 0.015 6 0 "[ . 1 . ]" 1
210 1 11 HIS HB3 1 14 GLU H 3.400 . 5.000 4.587 4.024 5.643 0.643 9 1 "[ . +1 . ]" 1
211 1 23 THR MG 1 38 MET QB 3.400 . 5.000 3.315 2.447 4.239 . 0 0 "[ . 1 . ]" 1
212 1 17 CYS HA 1 34 CYS QB 3.400 . 5.000 3.690 2.988 4.363 . 0 0 "[ . 1 . ]" 1
213 1 16 CYS HA 1 26 CYS HA 3.400 . 5.000 2.994 2.317 3.438 . 0 0 "[ . 1 . ]" 1
214 1 48 CYS HA 1 54 CYS HA 3.400 . 5.000 2.861 2.537 3.158 . 0 0 "[ . 1 . ]" 1
215 1 42 CYS QB 1 54 CYS HA 3.400 . 5.000 4.381 3.581 4.951 . 0 0 "[ . 1 . ]" 1
216 1 42 CYS HA 1 54 CYS QB 3.400 . 5.000 4.061 3.249 5.172 0.172 13 0 "[ . 1 . ]" 1
217 1 3 GLN HA 1 9 SER HA 3.400 . 5.000 3.444 2.355 4.397 . 0 0 "[ . 1 . ]" 1
218 1 32 ALA HA 1 33 VAL MG2 3.400 . 5.000 3.281 2.934 3.607 . 0 0 "[ . 1 . ]" 1
219 1 4 CYS HA 1 16 CYS QB 3.400 . 5.000 2.518 1.811 3.522 . 0 0 "[ . 1 . ]" 1
220 1 4 CYS HA 1 16 CYS QB 3.400 . 5.000 2.525 1.812 3.552 . 0 0 "[ . 1 . ]" 1
221 1 17 CYS HA 1 18 PRO HD2 3.400 . 5.000 2.400 2.244 2.478 . 0 0 "[ . 1 . ]" 1
222 1 17 CYS HA 1 18 PRO HD3 3.400 . 5.000 2.069 1.994 2.184 . 0 0 "[ . 1 . ]" 1
223 1 42 CYS HA 1 43 PRO HD2 3.400 . 5.000 2.521 1.989 2.948 . 0 0 "[ . 1 . ]" 1
224 1 27 CYS HA 1 28 PRO HD2 3.400 . 5.000 2.398 1.955 2.837 . 0 0 "[ . 1 . ]" 1
225 1 27 CYS HA 1 28 PRO HD3 3.400 . 5.000 2.165 1.758 2.483 0.042 7 0 "[ . 1 . ]" 1
226 1 10 CYS HA 1 26 CYS QB 3.400 . 5.000 4.685 3.757 5.159 0.159 15 0 "[ . 1 . ]" 1
227 1 10 CYS QB 1 26 CYS HA 3.400 . 5.000 4.071 3.714 4.319 . 0 0 "[ . 1 . ]" 1
228 1 33 VAL MG1 1 42 CYS QB 3.400 . 5.000 4.074 3.491 4.786 . 0 0 "[ . 1 . ]" 1
229 1 33 VAL MG2 1 42 CYS QB 3.400 . 5.000 3.317 2.447 4.244 . 0 0 "[ . 1 . ]" 1
230 1 34 CYS HA 1 41 CYS HA 3.400 . 5.000 2.189 1.910 2.687 . 0 0 "[ . 1 . ]" 1
231 1 34 CYS QB 1 41 CYS HA 3.400 . 5.000 4.190 3.835 4.770 . 0 0 "[ . 1 . ]" 1
232 1 34 CYS QB 1 41 CYS HA 3.400 . 5.000 4.008 3.718 4.481 . 0 0 "[ . 1 . ]" 1
233 1 18 PRO HA 1 24 TRP HA 3.400 . 5.000 2.899 2.695 2.997 . 0 0 "[ . 1 . ]" 1
234 1 46 TYR HA 1 56 SER HA 3.400 . 5.000 3.283 2.706 5.017 0.017 10 0 "[ . 1 . ]" 1
235 1 29 SER HA 1 30 PRO HD2 3.400 . 5.000 2.533 1.959 2.947 . 0 0 "[ . 1 . ]" 1
236 1 49 GLY HA2 1 50 PRO QD 3.400 . 5.000 2.197 2.025 2.407 . 0 0 "[ . 1 . ]" 1
237 1 15 THR HB 1 27 CYS QB 3.400 . 5.000 2.540 2.058 2.836 . 0 0 "[ . 1 . ]" 1
238 1 15 THR MG 1 27 CYS QB 3.400 . 5.000 3.523 2.757 3.903 . 0 0 "[ . 1 . ]" 1
239 1 32 ALA MB 1 41 CYS HB2 3.400 . 5.000 3.468 2.223 4.849 . 0 0 "[ . 1 . ]" 1
240 1 32 ALA MB 1 41 CYS HB3 3.400 . 5.000 4.045 2.893 4.797 . 0 0 "[ . 1 . ]" 1
241 1 27 CYS QB 1 32 ALA MB 3.400 . 5.000 2.843 2.080 3.627 . 0 0 "[ . 1 . ]" 1
242 1 15 THR HB 1 32 ALA MB 3.400 . 5.000 3.367 2.297 3.987 . 0 0 "[ . 1 . ]" 1
243 1 32 ALA MB 1 43 PRO HA 3.400 . 5.000 2.954 2.481 3.778 . 0 0 "[ . 1 . ]" 1
244 1 10 CYS QB 1 14 GLU QB 3.400 . 5.000 2.289 1.749 3.345 0.051 1 0 "[ . 1 . ]" 1
245 1 4 CYS QB 1 16 CYS HA 3.400 . 5.000 4.445 4.224 4.716 . 0 0 "[ . 1 . ]" 1
246 1 4 CYS QB 1 16 CYS QB 3.400 . 5.000 2.159 1.710 2.570 0.090 7 0 "[ . 1 . ]" 1
247 1 4 CYS QB 1 16 CYS QB 3.400 . 5.000 2.104 1.705 2.451 0.095 7 0 "[ . 1 . ]" 1
248 1 3 GLN HB3 1 24 TRP QB 3.400 . 5.000 3.134 2.509 3.789 . 0 0 "[ . 1 . ]" 1
249 1 10 CYS QB 1 26 CYS QB 3.400 . 5.000 3.905 2.698 4.258 . 0 0 "[ . 1 . ]" 1
250 1 17 CYS QB 1 34 CYS QB 3.400 . 5.000 1.983 1.333 4.145 0.467 15 0 "[ . 1 . ]" 1
251 1 27 CYS HA 1 28 PRO QB 3.400 . 5.000 4.546 4.447 4.692 . 0 0 "[ . 1 . ]" 1
252 1 27 CYS HA 1 28 PRO HG2 3.400 . 5.000 4.436 4.156 4.745 . 0 0 "[ . 1 . ]" 1
253 1 27 CYS HA 1 32 ALA MB 3.400 . 5.000 5.071 4.365 6.024 1.024 16 4 "[- * . 1 * .+]" 1
254 1 27 CYS QB 1 28 PRO HD3 3.400 . 5.000 3.937 3.234 4.359 . 0 0 "[ . 1 . ]" 1
255 1 27 CYS QB 1 28 PRO HD2 3.400 . 5.000 3.163 2.199 3.854 . 0 0 "[ . 1 . ]" 1
256 1 27 CYS QB 1 41 CYS HB2 3.400 . 5.000 3.578 2.348 4.481 . 0 0 "[ . 1 . ]" 1
257 1 42 CYS QB 1 54 CYS QB 3.400 . 5.000 3.356 2.221 4.335 . 0 0 "[ . 1 . ]" 1
258 1 2 VAL MG2 1 10 CYS QB 3.400 . 5.000 3.538 1.785 4.109 0.015 16 0 "[ . 1 . ]" 1
259 1 4 CYS QB 1 8 PHE QB 3.400 . 5.000 2.560 2.003 2.937 . 0 0 "[ . 1 . ]" 1
260 1 32 ALA HA 1 43 PRO HA 3.400 . 5.000 3.453 3.192 3.833 . 0 0 "[ . 1 . ]" 1
261 1 46 TYR QD 1 56 SER HB2 3.400 . 5.000 3.955 2.265 5.724 0.724 5 1 "[ + 1 . ]" 1
262 1 46 TYR QE 1 56 SER HB2 3.400 . 5.000 3.859 2.246 5.866 0.866 10 1 "[ . + . ]" 1
263 1 46 TYR QE 1 56 SER HB3 3.400 . 5.000 3.927 2.536 5.983 0.983 10 3 "[ - . + .*]" 1
264 1 46 TYR QD 1 56 SER HB3 3.400 . 5.000 4.082 2.052 5.847 0.847 16 3 "[ - . 1 * .+]" 1
265 1 46 TYR QD 1 56 SER HA 3.400 . 5.000 3.337 2.060 4.913 . 0 0 "[ . 1 . ]" 1
266 1 46 TYR QE 1 56 SER HA 3.400 . 5.000 4.344 3.308 5.438 0.438 14 0 "[ . 1 . ]" 1
267 1 43 PRO QG 1 46 TYR QE 3.400 . 5.000 3.764 2.380 4.566 . 0 0 "[ . 1 . ]" 1
268 1 43 PRO QG 1 46 TYR QD 3.400 . 5.000 3.299 2.391 4.338 . 0 0 "[ . 1 . ]" 1
269 1 43 PRO QB 1 46 TYR QE 3.400 . 5.000 3.137 2.355 3.680 . 0 0 "[ . 1 . ]" 1
270 1 43 PRO QB 1 46 TYR QD 3.400 . 5.000 2.372 1.688 3.087 0.112 11 0 "[ . 1 . ]" 1
271 1 46 TYR QE 1 54 CYS QB 3.400 . 5.000 4.611 3.987 5.663 0.663 9 1 "[ . +1 . ]" 1
272 1 46 TYR QD 1 54 CYS QB 3.400 . 5.000 3.164 2.156 4.379 . 0 0 "[ . 1 . ]" 1
273 1 24 TRP HZ3 1 55 ILE QG 3.400 . 5.000 4.391 3.737 5.203 0.203 14 0 "[ . 1 . ]" 1
274 1 18 PRO HG2 1 24 TRP HZ3 3.400 . 5.000 4.924 4.782 5.159 0.159 10 0 "[ . 1 . ]" 1
275 1 18 PRO HG2 1 24 TRP HH2 3.400 . 5.000 4.734 4.477 4.961 . 0 0 "[ . 1 . ]" 1
276 1 18 PRO QB 1 24 TRP HH2 3.400 . 5.000 3.194 2.918 3.290 . 0 0 "[ . 1 . ]" 1
277 1 18 PRO QB 1 24 TRP HD1 3.400 . 5.000 5.450 5.099 5.661 0.661 13 9 "[** *. **1 +-**]" 1
278 1 16 CYS QB 1 24 TRP HD1 3.400 . 5.000 5.732 5.131 5.870 0.870 16 14 "[****** **1**-**+]" 1
279 1 16 CYS QB 1 24 TRP HE3 3.400 . 5.000 2.140 1.829 2.706 . 0 0 "[ . 1 . ]" 1
280 1 18 PRO HD3 1 24 TRP HZ3 3.400 . 5.000 2.184 2.000 2.346 . 0 0 "[ . 1 . ]" 1
281 1 18 PRO HD2 1 24 TRP HZ3 3.400 . 5.000 3.822 3.627 3.959 . 0 0 "[ . 1 . ]" 1
282 1 18 PRO HD3 1 24 TRP HH2 3.400 . 5.000 3.022 2.844 3.278 . 0 0 "[ . 1 . ]" 1
283 1 18 PRO HD2 1 24 TRP HH2 3.400 . 5.000 4.681 4.513 4.865 . 0 0 "[ . 1 . ]" 1
284 1 18 PRO HA 1 24 TRP HD1 3.400 . 5.000 5.408 4.915 5.754 0.754 16 5 "[ -. **1 *+]" 1
285 1 18 PRO HA 1 24 TRP HH2 3.400 . 5.000 4.976 4.726 5.119 0.119 9 0 "[ . 1 . ]" 1
286 1 20 SER HA 1 24 TRP HE3 3.400 . 5.000 6.770 6.581 6.898 1.898 3 16 [**+****-********] 1
287 1 23 THR HA 1 24 TRP HD1 3.400 . 5.000 3.987 3.572 4.371 . 0 0 "[ . 1 . ]" 1
288 1 16 CYS HA 1 24 TRP HE3 3.400 . 5.000 3.323 3.012 3.639 . 0 0 "[ . 1 . ]" 1
289 1 17 CYS HA 1 24 TRP HH2 3.400 . 5.000 4.588 4.323 4.865 . 0 0 "[ . 1 . ]" 1
290 1 17 CYS HA 1 24 TRP HZ3 3.400 . 5.000 2.609 2.246 2.854 . 0 0 "[ . 1 . ]" 1
291 1 6 GLY QA 1 8 PHE HZ 3.400 . 5.000 5.398 3.168 5.964 0.964 1 11 "[+* ** * 1*-****]" 1
292 1 8 PHE HZ 1 24 TRP QB 3.400 . 5.000 4.754 4.401 5.293 0.293 5 0 "[ . 1 . ]" 1
293 1 8 PHE QD 1 24 TRP QB 3.400 . 5.000 2.663 2.452 2.909 . 0 0 "[ . 1 . ]" 1
294 1 8 PHE HZ 1 22 THR MG 3.400 . 5.000 3.523 2.743 4.565 . 0 0 "[ . 1 . ]" 1
295 1 17 CYS HA 1 18 PRO HG2 3.400 . 5.000 4.455 4.377 4.501 . 0 0 "[ . 1 . ]" 1
296 1 17 CYS HA 1 18 PRO QB 3.400 . 5.000 4.459 4.378 4.509 . 0 0 "[ . 1 . ]" 1
297 1 15 THR MG 1 17 CYS HA 3.400 . 5.000 4.273 3.906 4.729 . 0 0 "[ . 1 . ]" 1
298 1 54 CYS HA 1 55 ILE QG 3.400 . 5.000 3.498 3.216 3.905 . 0 0 "[ . 1 . ]" 1
299 1 32 ALA MB 1 41 CYS HA 3.400 . 5.000 4.459 4.105 4.921 . 0 0 "[ . 1 . ]" 1
300 1 42 CYS HA 1 43 PRO QG 3.400 . 5.000 3.868 3.787 4.045 . 0 0 "[ . 1 . ]" 1
301 1 2 VAL MG1 1 9 SER HA 3.400 . 5.000 4.766 2.185 5.664 0.664 8 1 "[ . + 1 . ]" 1
302 1 15 THR MG 1 16 CYS HA 3.400 . 5.000 3.988 3.751 4.283 . 0 0 "[ . 1 . ]" 1
303 1 33 VAL MG1 1 35 CYS HA 3.400 . 5.000 4.050 3.445 4.913 . 0 0 "[ . 1 . ]" 1
304 1 2 VAL QG 1 10 CYS HA 3.400 . 5.000 4.888 3.307 5.539 0.539 9 1 "[ . +1 . ]" 1
305 1 2 VAL HB 1 10 CYS HA 3.400 . 5.000 5.309 4.138 5.841 0.841 10 4 "[ . **+ - ]" 1
306 1 10 CYS HA 1 14 GLU QB 3.400 . 5.000 4.545 3.321 5.534 0.534 12 1 "[ . 1 + . ]" 1
307 1 10 CYS HA 1 14 GLU QG 3.400 . 5.000 4.136 3.832 4.563 . 0 0 "[ . 1 . ]" 1
308 1 14 GLU QG 1 29 SER HA 3.400 . 5.000 3.971 3.676 4.123 . 0 0 "[ . 1 . ]" 1
309 1 19 THR MG 1 24 TRP HA 3.400 . 5.000 4.031 2.974 4.598 . 0 0 "[ . 1 . ]" 1
310 1 18 PRO QB 1 24 TRP HA 3.400 . 5.000 4.407 4.187 4.639 . 0 0 "[ . 1 . ]" 1
311 1 29 SER HA 1 32 ALA MB 3.400 . 5.000 4.260 3.916 4.764 . 0 0 "[ . 1 . ]" 1
312 1 29 SER HA 1 30 PRO HG2 3.400 . 5.000 4.511 4.157 4.647 . 0 0 "[ . 1 . ]" 1
313 1 2 VAL MG2 1 12 ASP HA 3.400 . 5.000 2.692 2.000 3.633 . 0 0 "[ . 1 . ]" 1
314 1 17 CYS QB 1 18 PRO HD3 3.400 . 5.000 3.834 3.531 4.065 . 0 0 "[ . 1 . ]" 1
315 1 18 PRO HD3 1 34 CYS QB 3.400 . 5.000 4.614 4.102 4.815 . 0 0 "[ . 1 . ]" 1
316 1 17 CYS QB 1 18 PRO HD2 3.400 . 5.000 3.159 2.688 3.522 . 0 0 "[ . 1 . ]" 1
317 1 18 PRO HD2 1 34 CYS QB 3.400 . 5.000 3.358 2.830 3.661 . 0 0 "[ . 1 . ]" 1
318 1 18 PRO HD2 1 34 CYS QB 3.400 . 5.000 3.359 2.831 3.662 . 0 0 "[ . 1 . ]" 1
319 1 2 VAL HB 1 10 CYS QB 3.400 . 5.000 3.347 2.213 3.817 . 0 0 "[ . 1 . ]" 1
320 1 1 ASP QB 1 9 SER QB 3.400 . 5.000 2.750 1.882 4.273 . 0 0 "[ . 1 . ]" 1
321 1 50 PRO QD 1 55 ILE MD 3.400 . 5.000 3.716 2.945 4.151 . 0 0 "[ . 1 . ]" 1
322 1 21 GLN QG 1 22 THR MG 3.400 . 5.000 4.184 1.792 5.278 0.278 3 0 "[ . 1 . ]" 1
323 1 21 GLN HB2 1 22 THR MG 3.400 . 5.000 3.518 2.309 4.345 . 0 0 "[ . 1 . ]" 1
324 1 21 GLN HB3 1 22 THR MG 3.400 . 5.000 3.724 2.667 4.770 . 0 0 "[ . 1 . ]" 1
325 1 49 GLY HA2 1 55 ILE MD 3.400 . 5.000 3.661 2.914 4.593 . 0 0 "[ . 1 . ]" 1
326 1 29 SER HB2 1 43 PRO HA 3.400 . 5.000 3.031 2.273 4.907 . 0 0 "[ . 1 . ]" 1
327 1 29 SER HB3 1 43 PRO HA 3.400 . 5.000 2.991 2.141 3.622 . 0 0 "[ . 1 . ]" 1
328 1 29 SER HB2 1 32 ALA MB 3.400 . 5.000 2.259 1.611 2.956 0.189 14 0 "[ . 1 . ]" 1
329 1 50 PRO QD 1 55 ILE MG 3.400 . 5.000 4.857 4.244 5.658 0.658 16 1 "[ . 1 .+]" 1
330 1 49 GLY HA3 1 55 ILE MG 3.400 . 5.000 4.100 3.162 5.162 0.162 16 0 "[ . 1 . ]" 1
331 1 49 GLY HA3 1 55 ILE MD 3.400 . 5.000 3.254 1.972 3.965 . 0 0 "[ . 1 . ]" 1
332 1 19 THR MG 1 25 GLY QA 3.400 . 5.000 3.130 2.759 3.582 . 0 0 "[ . 1 . ]" 1
333 1 19 THR MG 1 24 TRP HA 3.400 . 5.000 4.031 2.974 4.597 . 0 0 "[ . 1 . ]" 1
334 1 53 THR HB 1 55 ILE MG 3.400 . 5.000 4.109 2.758 5.059 0.059 5 0 "[ . 1 . ]" 1
335 1 33 VAL MG2 1 44 ALA HA 3.400 . 5.000 3.231 2.610 3.540 . 0 0 "[ . 1 . ]" 1
336 1 2 VAL MG1 1 10 CYS QB 3.400 . 5.000 4.160 1.873 4.679 . 0 0 "[ . 1 . ]" 1
337 1 47 LYS HE2 1 55 ILE MD 3.400 . 5.000 3.489 2.201 5.463 0.463 3 0 "[ . 1 . ]" 1
338 1 47 LYS HE2 1 55 ILE QG 3.400 . 5.000 4.351 3.487 5.894 0.894 3 1 "[ + . 1 . ]" 1
339 1 47 LYS QD 1 55 ILE QG 3.400 . 5.000 3.026 2.520 3.629 . 0 0 "[ . 1 . ]" 1
340 1 19 THR MG 1 38 MET QB 3.400 . 5.000 6.451 5.764 7.086 2.086 16 16 [********-******+] 1
341 1 49 GLY HA3 1 55 ILE QG 3.400 . 5.000 3.215 2.750 3.792 . 0 0 "[ . 1 . ]" 1
342 1 28 PRO QB 1 29 SER HA 3.400 . 5.000 4.331 3.825 4.625 . 0 0 "[ . 1 . ]" 1
343 1 42 CYS QB 1 46 TYR HB2 3.400 . 5.000 2.735 2.005 3.099 . 0 0 "[ . 1 . ]" 1
344 1 8 PHE QB 1 24 TRP QB 3.400 . 5.000 2.082 1.563 2.725 0.237 9 0 "[ . 1 . ]" 1
345 1 43 PRO HD2 1 54 CYS QB 3.400 . 5.000 3.060 2.209 4.377 . 0 0 "[ . 1 . ]" 1
346 1 46 TYR HB2 1 54 CYS QB 3.400 . 5.000 3.239 2.348 4.480 . 0 0 "[ . 1 . ]" 1
347 1 42 CYS HA 1 46 TYR HB2 3.400 . 5.000 4.563 4.044 5.072 0.072 8 0 "[ . 1 . ]" 1
348 1 19 THR MG 1 38 MET HA 3.400 . 5.000 7.134 6.456 7.855 2.855 8 16 [****-**+********] 1
349 1 33 VAL MG1 1 47 LYS HA 3.400 . 5.000 4.037 3.066 4.695 . 0 0 "[ . 1 . ]" 1
350 1 47 LYS QD 1 55 ILE MD 3.400 . 5.000 2.775 2.020 3.624 . 0 0 "[ . 1 . ]" 1
351 1 47 LYS QD 1 55 ILE MG 3.400 . 5.000 5.094 4.439 5.638 0.638 4 3 "[ -+.* 1 . ]" 1
352 1 1 ASP QB 1 2 VAL MG2 3.400 . 5.000 3.564 2.591 4.093 . 0 0 "[ . 1 . ]" 1
353 1 37 ASP HA 1 38 MET QG 3.400 . 5.000 4.502 3.974 5.677 0.677 6 1 "[ .+ 1 . ]" 1
354 1 37 ASP HA 1 38 MET QB 3.400 . 5.000 5.282 4.986 5.471 0.471 2 0 "[ . 1 . ]" 1
355 1 2 VAL MG2 1 15 THR HA 3.400 . 5.000 4.985 3.094 5.815 0.815 8 5 "[ * *. + 1 -* . ]" 1
356 1 49 GLY HA2 1 50 PRO HG2 3.400 . 5.000 4.797 4.675 5.004 0.004 3 0 "[ . 1 . ]" 1
357 1 49 GLY HA2 1 55 ILE QG 3.400 . 5.000 4.044 3.621 4.517 . 0 0 "[ . 1 . ]" 1
358 1 35 CYS HA 1 37 ASP QB 3.400 . 5.000 4.717 4.456 5.053 0.053 5 0 "[ . 1 . ]" 1
359 1 1 ASP QB 1 11 HIS HA 3.400 . 5.000 4.319 3.053 5.226 0.226 6 0 "[ . 1 . ]" 1
360 1 2 VAL MG1 1 4 CYS HA 3.400 . 5.000 4.150 3.621 4.633 . 0 0 "[ . 1 . ]" 1
361 1 43 PRO HA 1 44 ALA MB 3.400 . 5.000 3.975 3.916 4.025 . 0 0 "[ . 1 . ]" 1
362 1 44 ALA MB 1 45 GLY HA2 3.400 . 5.000 4.395 4.257 4.573 . 0 0 "[ . 1 . ]" 1
363 1 32 ALA HA 1 33 VAL HB 3.400 . 5.000 4.905 4.654 5.323 0.323 5 0 "[ . 1 . ]" 1
364 1 2 VAL MG1 1 3 GLN HA 3.400 . 5.000 4.247 2.874 4.876 . 0 0 "[ . 1 . ]" 1
365 1 32 ALA MB 1 33 VAL HA 3.400 . 5.000 4.158 4.022 4.392 . 0 0 "[ . 1 . ]" 1
366 1 15 THR MG 1 31 LYS HA 3.400 . 5.000 3.869 2.994 4.634 . 0 0 "[ . 1 . ]" 1
367 1 15 THR HB 1 27 CYS HA 3.400 . 5.000 5.098 4.639 5.398 0.398 10 0 "[ . 1 . ]" 1
368 1 44 ALA MB 1 45 GLY HA3 3.400 . 5.000 4.061 3.923 4.141 . 0 0 "[ . 1 . ]" 1
369 1 11 HIS HB2 1 14 GLU QG 3.400 . 5.000 2.955 1.979 4.426 . 0 0 "[ . 1 . ]" 1
370 1 11 HIS HB3 1 14 GLU QG 3.400 . 5.000 3.366 2.083 5.336 0.336 9 0 "[ . 1 . ]" 1
371 1 32 ALA MB 1 43 PRO HD3 3.400 . 5.000 4.822 4.156 5.421 0.421 8 0 "[ . 1 . ]" 1
372 1 39 GLN QB 1 40 HIS HD2 3.400 . 5.000 4.762 4.142 5.705 0.705 16 3 "[ .* 1 -+]" 1
373 1 4 CYS QB 1 24 TRP HE3 3.400 . 5.000 3.198 2.620 4.269 . 0 0 "[ . 1 . ]" 1
374 1 18 PRO HA 1 24 TRP QB 3.400 . 5.000 4.614 4.517 4.695 . 0 0 "[ . 1 . ]" 1
375 1 11 HIS HB3 1 38 MET QB 3.400 . 5.000 3.313 2.439 3.837 . 0 0 "[ . 1 . ]" 1
376 1 14 GLU QB 1 26 CYS QB 3.400 . 5.000 3.518 2.076 4.725 . 0 0 "[ . 1 . ]" 1
377 1 3 GLN HG3 1 32 ALA MB 3.400 . 5.000 4.041 3.711 4.755 . 0 0 "[ . 1 . ]" 1
378 1 31 LYS HB3 1 32 ALA MB 3.400 . 5.000 3.978 3.737 4.258 . 0 0 "[ . 1 . ]" 1
379 1 4 CYS HA 1 9 SER HA 3.400 . 5.000 4.177 3.735 4.827 . 0 0 "[ . 1 . ]" 1
380 1 4 CYS HA 1 24 TRP HZ3 3.400 . 5.000 4.224 3.287 5.037 0.037 4 0 "[ . 1 . ]" 1
381 1 4 CYS QB 1 24 TRP HD1 3.400 . 5.000 4.232 3.777 4.912 . 0 0 "[ . 1 . ]" 1
382 1 4 CYS QB 1 24 TRP HZ3 3.400 . 5.000 4.069 3.048 5.150 0.150 4 0 "[ . 1 . ]" 1
383 1 5 GLY QA 1 24 TRP HZ2 3.400 . 5.000 3.306 2.539 4.461 . 0 0 "[ . 1 . ]" 1
384 1 2 VAL HA 1 3 GLN HE22 3.400 . 5.000 3.156 2.486 4.264 . 0 0 "[ . 1 . ]" 1
385 1 50 PRO QD 1 55 ILE QG 3.400 . 5.000 4.161 3.749 4.725 . 0 0 "[ . 1 . ]" 1
386 1 47 LYS QG 1 50 PRO QD 3.400 . 5.000 4.462 4.143 4.955 . 0 0 "[ . 1 . ]" 1
387 1 6 GLY QA 1 18 PRO QB 3.400 . 5.000 5.279 4.981 5.512 0.512 16 3 "[- . 1 * .+]" 1
388 1 33 VAL MG1 1 35 CYS HA 3.400 . 5.000 4.042 3.441 4.891 . 0 0 "[ . 1 . ]" 1
389 1 51 GLY QA 1 53 THR MG 3.400 . 5.000 3.952 2.763 4.841 . 0 0 "[ . 1 . ]" 1
390 1 15 THR HA 1 28 PRO HD2 3.400 . 5.000 4.134 3.895 4.389 . 0 0 "[ . 1 . ]" 1
391 1 4 CYS QB 1 11 HIS HB3 3.400 . 5.000 3.186 2.070 3.845 . 0 0 "[ . 1 . ]" 1
392 1 17 CYS QB 1 27 CYS QB 3.400 . 5.000 3.570 3.087 4.086 . 0 0 "[ . 1 . ]" 1
393 1 35 CYS QB 1 40 HIS HB3 3.400 . 5.000 2.450 1.743 4.858 0.057 14 0 "[ . 1 . ]" 1
394 1 9 SER QB 1 10 CYS H 3.400 . 5.000 2.650 2.060 2.909 . 0 0 "[ . 1 . ]" 1
395 1 2 VAL MG1 1 10 CYS H 3.400 . 5.000 4.399 2.156 5.074 0.074 10 0 "[ . 1 . ]" 1
396 1 43 PRO HA 1 44 ALA H 3.400 . 5.000 2.144 2.081 2.263 . 0 0 "[ . 1 . ]" 1
397 1 2 VAL QG 1 16 CYS H 3.400 . 5.000 4.254 2.872 5.391 0.391 4 0 "[ . 1 . ]" 1
398 1 19 THR HB 1 20 SER H 3.400 . 5.000 4.416 4.205 4.551 . 0 0 "[ . 1 . ]" 1
399 1 19 THR MG 1 20 SER H 3.400 . 5.000 3.581 2.819 4.220 . 0 0 "[ . 1 . ]" 1
400 1 55 ILE HA 1 56 SER H 3.400 . 5.000 2.468 2.233 2.754 . 0 0 "[ . 1 . ]" 1
401 1 55 ILE QG 1 56 SER H 3.400 . 5.000 3.867 3.155 4.373 . 0 0 "[ . 1 . ]" 1
402 1 46 TYR HB2 1 47 LYS H 3.400 . 5.000 3.650 3.489 3.775 . 0 0 "[ . 1 . ]" 1
403 1 47 LYS HG3 1 48 CYS H 3.400 . 5.000 3.833 3.431 4.120 . 0 0 "[ . 1 . ]" 1
404 1 37 ASP HA 1 38 MET H 3.400 . 5.000 3.514 3.497 3.534 . 0 0 "[ . 1 . ]" 1
405 1 39 GLN HA 1 40 HIS H 3.400 . 5.000 2.382 2.357 2.411 . 0 0 "[ . 1 . ]" 1
406 1 40 HIS HB2 1 41 CYS H 3.400 . 5.000 3.470 2.479 3.639 . 0 0 "[ . 1 . ]" 1
407 1 31 LYS HB2 1 32 ALA H 3.400 . 5.000 3.457 2.000 4.609 . 0 0 "[ . 1 . ]" 1
408 1 31 LYS HA 1 32 ALA H 3.400 . 5.000 3.109 2.585 3.553 . 0 0 "[ . 1 . ]" 1
409 1 5 GLY H 1 8 PHE QB 3.400 . 5.000 4.617 3.746 5.740 0.740 10 1 "[ . + . ]" 1
410 1 8 PHE H 1 24 TRP HE3 3.400 . 5.000 6.110 6.047 6.201 1.201 16 16 [****-**********+] 1
411 1 8 PHE H 1 24 TRP HD1 3.400 . 5.000 3.550 2.837 4.293 . 0 0 "[ . 1 . ]" 1
412 1 5 GLY H 1 17 CYS H 3.400 . 5.000 5.926 5.839 5.964 0.964 1 16 [+****-**********] 1
413 1 18 PRO QB 1 19 THR H 3.400 . 5.000 3.804 3.515 4.009 . 0 0 "[ . 1 . ]" 1
414 1 21 GLN HA 1 22 THR H 3.400 . 5.000 3.483 3.392 3.572 . 0 0 "[ . 1 . ]" 1
415 1 49 GLY H 1 55 ILE QG 3.400 . 5.000 3.761 3.090 4.410 . 0 0 "[ . 1 . ]" 1
416 1 47 LYS QD 1 55 ILE H 3.400 . 5.000 4.409 3.708 5.103 0.103 4 0 "[ . 1 . ]" 1
417 1 3 GLN HG2 1 10 CYS H 3.400 . 5.000 4.953 3.682 5.627 0.627 4 3 "[ +. * 1- . ]" 1
418 1 12 ASP H 1 14 GLU QG 3.400 . 5.000 4.328 3.855 5.078 0.078 14 0 "[ . 1 . ]" 1
419 1 11 HIS HB3 1 14 GLU H 3.400 . 5.000 4.587 4.024 5.642 0.642 9 1 "[ . +1 . ]" 1
420 1 18 PRO QB 1 20 SER H 3.400 . 5.000 3.472 3.141 3.809 . 0 0 "[ . 1 . ]" 1
421 1 14 GLU QB 1 27 CYS H 3.400 . 5.000 3.463 2.979 4.010 . 0 0 "[ . 1 . ]" 1
422 1 33 VAL MG1 1 35 CYS H 3.400 . 5.000 4.446 3.590 5.314 0.314 5 0 "[ . 1 . ]" 1
423 1 10 CYS HA 1 39 GLN H 3.400 . 5.000 4.656 4.532 4.917 . 0 0 "[ . 1 . ]" 1
424 1 34 CYS QB 1 39 GLN H 3.400 . 5.000 3.295 3.119 4.404 . 0 0 "[ . 1 . ]" 1
425 1 28 PRO HD3 1 44 ALA H 3.400 . 5.000 2.467 1.944 3.628 . 0 0 "[ . 1 . ]" 1
426 1 32 ALA MB 1 44 ALA H 3.400 . 5.000 3.084 2.547 3.635 . 0 0 "[ . 1 . ]" 1
427 1 31 LYS HB3 1 46 TYR H 3.400 . 5.000 3.902 3.528 4.097 . 0 0 "[ . 1 . ]" 1
428 1 31 LYS HG2 1 46 TYR H 3.400 . 5.000 4.456 4.301 4.563 . 0 0 "[ . 1 . ]" 1
429 1 47 LYS H 1 55 ILE QG 3.400 . 5.000 3.379 2.641 3.810 . 0 0 "[ . 1 . ]" 1
430 1 15 THR MG 1 17 CYS H 3.400 . 5.000 4.534 4.034 5.266 0.266 7 0 "[ . 1 . ]" 1
431 1 25 GLY H 1 26 CYS HA 3.400 . 5.000 5.145 4.879 5.341 0.341 12 0 "[ . 1 . ]" 1
432 1 14 GLU QG 1 27 CYS H 3.400 . 5.000 4.223 3.840 4.620 . 0 0 "[ . 1 . ]" 1
433 1 9 SER H 1 27 CYS QB 3.400 . 5.000 3.425 2.583 5.382 0.382 15 0 "[ . 1 . ]" 1
434 1 35 CYS H 1 41 CYS HB3 3.400 . 5.000 4.004 3.193 5.068 0.068 11 0 "[ . 1 . ]" 1
435 1 18 PRO HA 1 35 CYS H 3.400 . 5.000 3.983 3.500 4.646 . 0 0 "[ . 1 . ]" 1
436 1 35 CYS QB 1 38 MET H 3.400 . 5.000 3.697 3.449 4.045 . 0 0 "[ . 1 . ]" 1
437 1 38 MET QG 1 39 GLN H 3.400 . 5.000 3.642 1.992 3.901 . 0 0 "[ . 1 . ]" 1
438 1 11 HIS HB3 1 40 HIS H 3.400 . 5.000 5.274 4.747 5.746 0.746 9 6 "[ *. +1 *-**]" 1
439 1 42 CYS QB 1 46 TYR H 3.400 . 5.000 3.602 3.333 3.863 . 0 0 "[ . 1 . ]" 1
440 1 36 ASP HA 1 49 GLY H 3.400 . 5.000 4.897 4.287 5.405 0.405 4 0 "[ . 1 . ]" 1
441 1 49 GLY H 1 53 THR MG 3.400 . 5.000 5.456 4.701 6.139 1.139 10 9 "[* **** **+ - ]" 1
442 1 50 PRO HA 1 52 GLY H 3.400 . 5.000 3.614 3.308 4.490 . 0 0 "[ . 1 . ]" 1
443 1 19 THR MG 1 54 CYS H 3.400 . 5.000 4.205 3.519 4.739 . 0 0 "[ . 1 . ]" 1
444 1 17 CYS QB 1 55 ILE H 3.400 . 5.000 5.162 4.810 5.238 0.238 15 0 "[ . 1 . ]" 1
445 1 20 SER HB2 1 23 THR H 3.400 . 5.000 3.016 2.122 4.369 . 0 0 "[ . 1 . ]" 1
446 1 9 SER H 1 11 HIS H 3.400 . 5.000 4.309 3.809 4.569 . 0 0 "[ . 1 . ]" 1
447 1 2 VAL H 1 37 ASP H 3.400 . 5.000 5.656 5.494 6.008 1.008 13 15 "[ ***-*******+***]" 1
448 1 17 CYS H 1 19 THR H 3.400 . 5.000 3.527 3.070 4.242 . 0 0 "[ . 1 . ]" 1
449 1 46 TYR H 1 47 LYS H 3.400 . 5.000 4.486 4.435 4.542 . 0 0 "[ . 1 . ]" 1
450 1 24 TRP HZ3 1 55 ILE H 3.400 . 5.000 4.229 3.507 5.364 0.364 4 0 "[ . 1 . ]" 1
451 1 24 TRP HZ3 1 56 SER H 3.400 . 5.000 4.157 3.395 5.161 0.161 14 0 "[ . 1 . ]" 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 22
_Distance_constraint_stats_list.Viol_count 129
_Distance_constraint_stats_list.Viol_total 97.358
_Distance_constraint_stats_list.Viol_max 0.222
_Distance_constraint_stats_list.Viol_rms 0.0355
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0173
_Distance_constraint_stats_list.Viol_average_violations_only 0.0472
_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 11 HIS 1.870 0.222 9 0 "[ . 1 . ]"
1 14 GLU 1.870 0.222 9 0 "[ . 1 . ]"
1 15 THR 0.301 0.044 1 0 "[ . 1 . ]"
1 17 CYS 0.433 0.057 5 0 "[ . 1 . ]"
1 25 GLY 0.433 0.057 5 0 "[ . 1 . ]"
1 27 CYS 0.301 0.044 1 0 "[ . 1 . ]"
1 33 VAL 0.247 0.080 13 0 "[ . 1 . ]"
1 35 CYS 1.804 0.123 13 0 "[ . 1 . ]"
1 40 HIS 1.804 0.123 13 0 "[ . 1 . ]"
1 42 CYS 0.247 0.080 13 0 "[ . 1 . ]"
1 43 PRO 1.123 0.144 13 0 "[ . 1 . ]"
1 46 TYR 1.123 0.144 13 0 "[ . 1 . ]"
1 47 LYS 0.307 0.036 15 0 "[ . 1 . ]"
1 55 ILE 0.307 0.036 15 0 "[ . 1 . ]"
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 15 THR H 1 27 CYS O 1.800 . 2.000 1.977 1.859 2.037 0.037 1 0 "[ . 1 . ]" 2
2 1 15 THR N 1 27 CYS O 2.700 2.700 3.000 2.778 2.656 2.924 0.044 1 0 "[ . 1 . ]" 2
3 1 15 THR O 1 27 CYS H 1.800 . 2.000 1.919 1.821 2.011 0.011 13 0 "[ . 1 . ]" 2
4 1 15 THR O 1 27 CYS N 2.700 2.700 3.000 2.815 2.682 2.959 0.018 4 0 "[ . 1 . ]" 2
5 1 17 CYS H 1 25 GLY O 1.800 . 2.000 1.999 1.874 2.046 0.046 15 0 "[ . 1 . ]" 2
6 1 17 CYS N 1 25 GLY O 2.700 2.700 3.000 2.909 2.702 3.014 0.014 15 0 "[ . 1 . ]" 2
7 1 17 CYS O 1 25 GLY H 1.800 . 2.000 1.975 1.909 2.057 0.057 5 0 "[ . 1 . ]" 2
8 1 17 CYS O 1 25 GLY N 2.700 2.700 3.000 2.909 2.832 3.005 0.005 5 0 "[ . 1 . ]" 2
9 1 33 VAL H 1 42 CYS O 1.800 . 2.000 1.916 1.815 2.038 0.038 2 0 "[ . 1 . ]" 2
10 1 33 VAL N 1 42 CYS O 2.700 2.700 3.000 2.813 2.759 2.880 . 0 0 "[ . 1 . ]" 2
11 1 33 VAL O 1 42 CYS H 1.800 . 2.000 1.916 1.770 2.080 0.080 13 0 "[ . 1 . ]" 2
12 1 33 VAL O 1 42 CYS N 2.700 2.700 3.000 2.772 2.710 2.899 . 0 0 "[ . 1 . ]" 2
13 1 35 CYS O 1 40 HIS H 1.800 . 2.000 2.073 2.054 2.123 0.123 13 0 "[ . 1 . ]" 2
14 1 35 CYS O 1 40 HIS N 2.700 2.700 3.000 3.040 3.012 3.091 0.091 13 0 "[ . 1 . ]" 2
15 1 47 LYS H 1 55 ILE O 1.800 . 2.000 1.981 1.912 2.031 0.031 14 0 "[ . 1 . ]" 2
16 1 47 LYS N 1 55 ILE O 2.700 2.700 3.000 2.925 2.813 2.988 . 0 0 "[ . 1 . ]" 2
17 1 47 LYS O 1 55 ILE H 1.800 . 2.000 1.992 1.864 2.036 0.036 15 0 "[ . 1 . ]" 2
18 1 47 LYS O 1 55 ILE N 2.700 2.700 3.000 2.925 2.793 3.008 0.008 15 0 "[ . 1 . ]" 2
19 1 11 HIS O 1 14 GLU H 1.800 . 2.000 2.112 1.991 2.222 0.222 9 0 "[ . 1 . ]" 2
20 1 11 HIS O 1 14 GLU N 2.700 2.700 3.000 2.978 2.901 3.034 0.034 16 0 "[ . 1 . ]" 2
21 1 43 PRO O 1 46 TYR H 1.800 . 2.000 2.070 2.009 2.144 0.144 13 0 "[ . 1 . ]" 2
22 1 43 PRO O 1 46 TYR N 2.700 2.700 3.000 2.884 2.753 2.983 . 0 0 "[ . 1 . ]" 2
stop_
save_
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