NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
612171 |
5wuz   |
36040 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5wuz
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 381
_Distance_constraint_stats_list.Viol_count 1185
_Distance_constraint_stats_list.Viol_total 5437.722
_Distance_constraint_stats_list.Viol_max 1.233
_Distance_constraint_stats_list.Viol_rms 0.1410
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0357
_Distance_constraint_stats_list.Viol_average_violations_only 0.2294
_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 GLN 0.408 0.204 12 0 "[ . 1 . 2]"
1 2 ASN 1.282 0.108 6 0 "[ . 1 . 2]"
1 3 CYS 29.874 0.960 5 20 [***-+***************]
1 4 GLY 0.754 0.077 4 0 "[ . 1 . 2]"
1 5 ARG 3.191 0.209 5 0 "[ . 1 . 2]"
1 6 GLN 14.007 1.003 5 11 "[** +-***1* * **]"
1 7 ALA 1.221 0.082 20 0 "[ . 1 . 2]"
1 8 GLY 0.048 0.048 20 0 "[ . 1 . 2]"
1 9 ASN 1.046 0.084 16 0 "[ . 1 . 2]"
1 10 ARG 23.654 0.960 5 20 [***-+***************]
1 11 ALA 2.244 0.448 6 0 "[ . 1 . 2]"
1 12 CYS 7.513 0.823 15 4 "[ -* 1 +* 2]"
1 13 ALA 0.116 0.116 11 0 "[ . 1 . 2]"
1 14 ASN 8.387 0.747 2 5 "[*+ .* - . *2]"
1 15 GLN 4.073 0.317 15 0 "[ . 1 . 2]"
1 16 LEU 50.729 1.222 3 20 [**+******-**********]
1 17 CYS 16.725 1.093 6 10 "[-* **+* 1* ** *2]"
1 18 CYS 3.438 0.243 14 0 "[ . 1 . 2]"
1 19 SER 21.689 1.233 17 12 "[ * .** *1***** +* -]"
1 21 TYR 27.700 1.172 7 19 "[**-***+********* ***]"
1 22 GLY 13.358 1.003 5 11 "[** +-***1* * **]"
1 23 PHE 20.813 1.172 7 19 "[**-***+********* ***]"
1 24 CYS 10.337 0.961 11 7 "[ * -.*** 1+ . *]"
1 25 GLY 41.303 1.222 3 19 [**+***********.*-***]
1 26 SER 0.712 0.060 15 0 "[ . 1 . 2]"
1 27 THR 0.647 0.060 15 0 "[ . 1 . 2]"
1 28 SER 1.217 0.215 2 0 "[ . 1 . 2]"
1 29 GLU 12.323 0.499 4 0 "[ . 1 . 2]"
1 30 TYR 36.146 1.233 17 19 "[******* ********+***]"
1 31 CYS 7.493 0.778 16 5 "[- ** 1 .+ *2]"
1 32 SER 18.046 1.082 5 16 "[- * +*** ******** **]"
1 33 ARG 15.079 0.917 20 11 "[ * *. - ** * **** +]"
1 34 ALA 9.366 0.805 13 1 "[ . 1 + . 2]"
1 35 ASN 16.951 1.082 5 15 "[- * +*** *** **** **]"
1 36 GLY 0.583 0.118 10 0 "[ . 1 . 2]"
1 37 CYS 17.894 0.917 20 18 "[ **-**** **********+]"
1 38 GLN 0.700 0.105 17 0 "[ . 1 . 2]"
1 39 SER 11.248 1.093 6 5 "[ * .+* 1- * 2]"
1 40 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 CYS 19.262 0.814 10 14 "[ ****** +** **** -2]"
1 42 ARG 9.161 0.531 19 1 "[ . 1 . +2]"
1 43 GLY 4.353 0.433 11 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 GLN QB 1 2 ASN H 5.000 . 6.000 2.988 2.625 3.420 . 0 0 "[ . 1 . 2]" 1
2 1 2 ASN H 1 7 ALA MB 5.000 . 6.000 4.854 4.307 5.084 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLN QG 1 2 ASN H 3.400 . 4.400 3.800 2.390 3.947 . 0 0 "[ . 1 . 2]" 1
4 1 2 ASN H 1 2 ASN QB 3.400 . 4.000 2.487 2.237 2.610 . 0 0 "[ . 1 . 2]" 1
5 1 2 ASN H 1 23 PHE HA 5.000 . 5.000 4.169 3.688 5.010 0.010 4 0 "[ . 1 . 2]" 1
6 1 2 ASN H 1 24 CYS QB 5.000 . 6.000 1.953 1.661 3.033 . 0 0 "[ . 1 . 2]" 1
7 1 2 ASN H 1 3 CYS H 5.000 . 5.000 1.897 1.703 2.240 . 0 0 "[ . 1 . 2]" 1
8 1 3 CYS H 1 10 ARG QB 5.000 . 6.000 5.144 4.867 5.375 . 0 0 "[ . 1 . 2]" 1
9 1 3 CYS H 1 23 PHE HA 5.000 . 5.000 4.371 3.800 5.081 0.081 4 0 "[ . 1 . 2]" 1
10 1 2 ASN QB 1 3 CYS H 5.000 . 6.000 2.950 2.575 3.156 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS H 1 22 GLY QA 5.000 . 6.000 5.148 3.929 5.304 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS H 1 24 CYS QB 5.000 . 6.000 2.085 1.792 3.206 . 0 0 "[ . 1 . 2]" 1
13 1 2 ASN HA 1 3 CYS H 3.400 . 3.400 3.464 3.434 3.508 0.108 6 0 "[ . 1 . 2]" 1
14 1 3 CYS H 1 7 ALA MB 5.000 . 6.000 3.967 3.729 4.327 . 0 0 "[ . 1 . 2]" 1
15 1 4 GLY H 1 11 ALA HA 5.000 . 5.000 4.977 4.211 5.077 0.077 4 0 "[ . 1 . 2]" 1
16 1 4 GLY H 1 7 ALA MB 5.000 . 6.000 3.447 3.056 3.882 . 0 0 "[ . 1 . 2]" 1
17 1 4 GLY H 1 10 ARG QB 5.000 . 6.000 3.707 3.366 4.455 . 0 0 "[ . 1 . 2]" 1
18 1 4 GLY H 1 10 ARG H 5.000 . 5.000 2.668 2.232 3.806 . 0 0 "[ . 1 . 2]" 1
19 1 3 CYS HA 1 4 GLY H 3.400 . 3.400 2.569 2.418 2.722 . 0 0 "[ . 1 . 2]" 1
20 1 3 CYS QB 1 4 GLY H 3.400 . 4.400 2.921 1.759 3.192 . 0 0 "[ . 1 . 2]" 1
21 1 5 ARG H 1 9 ASN H 5.000 . 5.000 4.686 4.229 5.041 0.041 9 0 "[ . 1 . 2]" 1
22 1 5 ARG H 1 6 GLN H 5.000 . 5.000 2.150 1.660 3.586 . 0 0 "[ . 1 . 2]" 1
23 1 5 ARG H 1 5 ARG QG 3.400 . 4.400 2.911 1.920 4.054 . 0 0 "[ . 1 . 2]" 1
24 1 4 GLY QA 1 5 ARG H 3.400 . 4.400 2.172 2.103 2.273 . 0 0 "[ . 1 . 2]" 1
25 1 5 ARG H 1 5 ARG QB 3.400 . 4.000 2.687 2.289 3.074 . 0 0 "[ . 1 . 2]" 1
26 1 6 GLN H 1 22 GLY QA 5.000 . 6.000 2.417 1.764 4.289 . 0 0 "[ . 1 . 2]" 1
27 1 6 GLN H 1 7 ALA MB 5.000 . 6.000 3.919 3.684 4.211 . 0 0 "[ . 1 . 2]" 1
28 1 6 GLN H 1 9 ASN HA 5.000 . 5.000 5.016 4.435 5.084 0.084 16 0 "[ . 1 . 2]" 1
29 1 6 GLN H 1 6 GLN QG 3.400 . 4.400 2.899 2.616 3.668 . 0 0 "[ . 1 . 2]" 1
30 1 5 ARG QB 1 6 GLN H 3.400 . 4.400 3.393 2.749 4.012 . 0 0 "[ . 1 . 2]" 1
31 1 4 GLY QA 1 6 GLN H 5.000 . 6.000 3.367 2.786 3.916 . 0 0 "[ . 1 . 2]" 1
32 1 5 ARG HA 1 6 GLN H 3.400 . 3.400 3.221 2.420 3.441 0.041 6 0 "[ . 1 . 2]" 1
33 1 5 ARG QG 1 6 GLN H 3.400 . 4.400 3.853 3.298 4.088 . 0 0 "[ . 1 . 2]" 1
34 1 6 GLN H 1 6 GLN QB 3.400 . 4.000 2.431 2.312 2.830 . 0 0 "[ . 1 . 2]" 1
35 1 6 GLN H 1 7 ALA H 5.000 . 5.000 2.145 1.739 2.490 . 0 0 "[ . 1 . 2]" 1
36 1 7 ALA H 1 9 ASN HA 5.000 . 5.000 4.748 4.551 5.020 0.020 7 0 "[ . 1 . 2]" 1
37 1 6 GLN QB 1 7 ALA H 3.400 . 4.400 2.899 2.714 3.051 . 0 0 "[ . 1 . 2]" 1
38 1 5 ARG HA 1 7 ALA H 5.000 3.200 5.000 4.206 4.055 4.325 . 0 0 "[ . 1 . 2]" 1
39 1 6 GLN HA 1 7 ALA H 3.400 . 3.400 3.457 3.428 3.482 0.082 20 0 "[ . 1 . 2]" 1
40 1 7 ALA H 1 9 ASN H 5.000 . 5.000 3.299 3.118 3.528 . 0 0 "[ . 1 . 2]" 1
41 1 7 ALA H 1 8 GLY H 5.000 . 5.000 2.549 2.166 2.767 . 0 0 "[ . 1 . 2]" 1
42 1 7 ALA H 1 7 ALA MB 3.400 . 4.000 2.290 2.265 2.327 . 0 0 "[ . 1 . 2]" 1
43 1 7 ALA MB 1 8 GLY H 3.400 . 4.400 3.358 2.816 3.528 . 0 0 "[ . 1 . 2]" 1
44 1 7 ALA HA 1 8 GLY H 3.400 . 3.400 3.215 3.093 3.448 0.048 20 0 "[ . 1 . 2]" 1
45 1 7 ALA MB 1 9 ASN H 5.000 . 6.000 3.593 3.368 3.967 . 0 0 "[ . 1 . 2]" 1
46 1 9 ASN H 1 10 ARG QB 5.000 . 6.000 4.815 4.667 5.063 . 0 0 "[ . 1 . 2]" 1
47 1 9 ASN H 1 9 ASN QB 3.400 . 4.000 3.218 2.887 3.334 . 0 0 "[ . 1 . 2]" 1
48 1 8 GLY QA 1 9 ASN H 3.400 . 4.400 2.829 2.729 2.882 . 0 0 "[ . 1 . 2]" 1
49 1 5 ARG HA 1 9 ASN H 5.000 . 5.000 3.079 2.532 3.604 . 0 0 "[ . 1 . 2]" 1
50 1 9 ASN H 1 10 ARG H 5.000 . 5.000 3.064 2.794 3.333 . 0 0 "[ . 1 . 2]" 1
51 1 10 ARG H 1 11 ALA H 5.000 . 5.000 4.246 2.268 4.620 . 0 0 "[ . 1 . 2]" 1
52 1 10 ARG H 1 10 ARG QD 5.000 . 6.000 4.096 3.934 4.553 . 0 0 "[ . 1 . 2]" 1
53 1 3 CYS HA 1 10 ARG H 5.000 . 5.000 3.383 2.950 3.965 . 0 0 "[ . 1 . 2]" 1
54 1 9 ASN QB 1 10 ARG H 3.400 . 4.400 3.901 3.812 4.019 . 0 0 "[ . 1 . 2]" 1
55 1 7 ALA MB 1 10 ARG H 3.400 . 4.400 3.340 3.198 3.421 . 0 0 "[ . 1 . 2]" 1
56 1 10 ARG H 1 10 ARG QG 3.400 . 4.400 2.828 2.591 3.025 . 0 0 "[ . 1 . 2]" 1
57 1 9 ASN HA 1 10 ARG H 3.400 . 3.400 2.438 2.242 2.832 . 0 0 "[ . 1 . 2]" 1
58 1 10 ARG H 1 10 ARG QB 3.400 . 4.000 2.321 2.271 2.404 . 0 0 "[ . 1 . 2]" 1
59 1 10 ARG QG 1 11 ALA H 5.000 3.200 6.000 3.671 3.557 4.443 . 0 0 "[ . 1 . 2]" 1
60 1 10 ARG QB 1 11 ALA H 3.400 . 4.400 1.888 1.668 3.206 . 0 0 "[ . 1 . 2]" 1
61 1 11 ALA H 1 11 ALA MB 3.400 . 4.000 2.637 2.347 2.919 . 0 0 "[ . 1 . 2]" 1
62 1 10 ARG HA 1 11 ALA H 3.400 . 3.400 2.876 2.355 3.370 . 0 0 "[ . 1 . 2]" 1
63 1 12 CYS H 1 39 SER H 5.000 . 5.000 5.083 5.040 5.192 0.192 4 0 "[ . 1 . 2]" 1
64 1 3 CYS QB 1 12 CYS H 5.000 . 6.000 3.554 3.071 4.451 . 0 0 "[ . 1 . 2]" 1
65 1 11 ALA MB 1 12 CYS H 3.400 . 4.400 2.827 2.558 3.002 . 0 0 "[ . 1 . 2]" 1
66 1 12 CYS H 1 12 CYS QB 3.400 . 4.000 2.396 2.138 2.567 . 0 0 "[ . 1 . 2]" 1
67 1 11 ALA HA 1 12 CYS H 3.400 . 3.400 2.234 2.178 2.364 . 0 0 "[ . 1 . 2]" 1
68 1 13 ALA H 1 16 LEU QD 5.000 . 7.400 5.124 2.865 5.475 . 0 0 "[ . 1 . 2]" 1
69 1 12 CYS QB 1 13 ALA H 3.400 . 4.400 3.217 1.869 3.523 . 0 0 "[ . 1 . 2]" 1
70 1 12 CYS HA 1 13 ALA H 3.400 . 3.400 2.232 2.120 3.516 0.116 11 0 "[ . 1 . 2]" 1
71 1 13 ALA H 1 13 ALA MB 3.400 . 4.000 2.594 2.263 2.814 . 0 0 "[ . 1 . 2]" 1
72 1 14 ASN H 1 14 ASN QB 3.400 . 4.000 2.388 2.264 2.829 . 0 0 "[ . 1 . 2]" 1
73 1 14 ASN H 1 15 GLN H 5.000 . 5.000 2.708 2.331 3.013 . 0 0 "[ . 1 . 2]" 1
74 1 13 ALA MB 1 14 ASN H 3.400 . 4.400 3.488 1.939 3.679 . 0 0 "[ . 1 . 2]" 1
75 1 13 ALA HA 1 14 ASN H 3.400 . 3.400 3.026 2.373 3.261 . 0 0 "[ . 1 . 2]" 1
76 1 14 ASN QB 1 15 GLN H 3.400 . 4.400 2.119 1.721 3.182 . 0 0 "[ . 1 . 2]" 1
77 1 12 CYS QB 1 15 GLN H 5.000 . 6.000 4.457 3.874 5.301 . 0 0 "[ . 1 . 2]" 1
78 1 15 GLN H 1 15 GLN QB 3.400 . 4.000 2.708 2.363 2.805 . 0 0 "[ . 1 . 2]" 1
79 1 15 GLN H 1 15 GLN QG 5.000 3.200 6.000 3.473 2.883 4.358 0.317 15 0 "[ . 1 . 2]" 1
80 1 14 ASN HA 1 15 GLN H 3.400 . 3.400 3.527 3.399 3.544 0.144 18 0 "[ . 1 . 2]" 1
81 1 15 GLN H 1 16 LEU H 5.000 . 5.000 1.753 1.622 2.158 . 0 0 "[ . 1 . 2]" 1
82 1 16 LEU H 1 16 LEU HG 3.400 . 3.400 2.774 2.469 3.530 0.130 4 0 "[ . 1 . 2]" 1
83 1 15 GLN HA 1 16 LEU H 3.400 . 3.400 3.460 3.386 3.495 0.095 12 0 "[ . 1 . 2]" 1
84 1 16 LEU H 1 16 LEU QD 3.400 . 5.100 1.699 1.585 2.051 0.015 2 0 "[ . 1 . 2]" 1
85 1 12 CYS QB 1 16 LEU H 5.000 3.200 6.000 4.033 3.683 4.272 . 0 0 "[ . 1 . 2]" 1
86 1 16 LEU H 1 16 LEU QB 3.400 . 4.000 2.841 2.173 3.184 . 0 0 "[ . 1 . 2]" 1
87 1 16 LEU QD 1 17 CYS H 5.000 . 7.400 3.283 3.141 3.513 . 0 0 "[ . 1 . 2]" 1
88 1 17 CYS H 1 26 SER HA 5.000 . 5.000 4.001 3.756 4.479 . 0 0 "[ . 1 . 2]" 1
89 1 17 CYS H 1 17 CYS QB 3.400 . 4.000 3.138 2.608 3.347 . 0 0 "[ . 1 . 2]" 1
90 1 16 LEU QB 1 17 CYS H 3.400 . 4.400 1.930 1.732 2.175 . 0 0 "[ . 1 . 2]" 1
91 1 17 CYS H 1 25 GLY H 5.000 . 5.000 2.415 1.985 2.832 . 0 0 "[ . 1 . 2]" 1
92 1 16 LEU HG 1 17 CYS H 3.400 . 3.400 3.477 3.435 3.584 0.184 4 0 "[ . 1 . 2]" 1
93 1 16 LEU HA 1 17 CYS H 3.400 . 3.400 2.740 2.440 2.867 . 0 0 "[ . 1 . 2]" 1
94 1 18 CYS H 1 38 GLN H 5.000 . 5.000 4.858 4.320 5.105 0.105 17 0 "[ . 1 . 2]" 1
95 1 17 CYS QB 1 18 CYS H 3.400 . 4.400 2.956 2.787 3.506 . 0 0 "[ . 1 . 2]" 1
96 1 2 ASN QB 1 18 CYS H 5.000 . 6.000 5.442 5.330 5.544 . 0 0 "[ . 1 . 2]" 1
97 1 18 CYS H 1 40 ASN QB 5.000 . 6.000 5.413 5.163 5.545 . 0 0 "[ . 1 . 2]" 1
98 1 18 CYS H 1 39 SER QB 5.000 . 6.000 1.779 1.357 3.213 0.243 14 0 "[ . 1 . 2]" 1
99 1 18 CYS H 1 39 SER H 5.000 . 5.000 3.400 2.952 3.982 . 0 0 "[ . 1 . 2]" 1
100 1 18 CYS H 1 18 CYS QB 3.400 . 4.000 2.502 2.201 3.026 . 0 0 "[ . 1 . 2]" 1
101 1 17 CYS HA 1 18 CYS H 3.400 . 3.400 2.101 1.959 2.221 . 0 0 "[ . 1 . 2]" 1
102 1 19 SER H 1 24 CYS HA 5.000 . 5.000 3.741 3.434 4.238 . 0 0 "[ . 1 . 2]" 1
103 1 19 SER H 1 19 SER HG 5.000 3.200 5.000 3.684 3.167 4.720 0.033 10 0 "[ . 1 . 2]" 1
104 1 19 SER H 1 23 PHE H 5.000 . 5.000 3.624 3.199 4.040 . 0 0 "[ . 1 . 2]" 1
105 1 19 SER H 1 39 SER H 5.000 . 5.000 5.074 5.001 5.151 0.151 10 0 "[ . 1 . 2]" 1
106 1 19 SER H 1 19 SER QB 3.400 . 4.000 3.029 2.495 3.246 . 0 0 "[ . 1 . 2]" 1
107 1 18 CYS HA 1 19 SER H 3.400 . 3.400 2.267 2.206 2.492 . 0 0 "[ . 1 . 2]" 1
108 1 19 SER HA 1 21 TYR H 5.000 . 5.000 4.953 4.759 5.073 0.073 4 0 "[ . 1 . 2]" 1
109 1 19 SER QB 1 21 TYR H 5.000 . 6.000 4.404 3.601 4.732 . 0 0 "[ . 1 . 2]" 1
110 1 5 ARG QB 1 21 TYR H 5.000 . 6.000 3.828 3.268 4.390 . 0 0 "[ . 1 . 2]" 1
111 1 5 ARG HA 1 21 TYR H 5.000 . 5.000 5.050 5.008 5.126 0.126 4 0 "[ . 1 . 2]" 1
112 1 21 TYR H 1 21 TYR QB 3.400 . 4.000 2.843 2.674 3.420 . 0 0 "[ . 1 . 2]" 1
113 1 5 ARG H 1 21 TYR H 5.000 . 5.000 3.274 2.391 3.886 . 0 0 "[ . 1 . 2]" 1
114 1 21 TYR H 1 22 GLY H 5.000 . 5.000 2.099 1.629 2.597 . 0 0 "[ . 1 . 2]" 1
115 1 5 ARG H 1 22 GLY H 5.000 . 5.000 3.122 2.268 4.512 . 0 0 "[ . 1 . 2]" 1
116 1 21 TYR QB 1 22 GLY H 3.400 . 4.400 2.542 2.174 3.711 . 0 0 "[ . 1 . 2]" 1
117 1 21 TYR HA 1 22 GLY H 3.400 . 3.400 3.505 3.442 3.526 0.126 11 0 "[ . 1 . 2]" 1
118 1 19 SER HG 1 22 GLY H 5.000 3.200 5.000 4.979 4.713 5.039 0.039 15 0 "[ . 1 . 2]" 1
119 1 22 GLY H 1 23 PHE H 5.000 . 5.000 1.765 1.600 2.166 . 3 0 "[ . 1 . 2]" 1
120 1 19 SER QB 1 23 PHE H 5.000 . 6.000 4.837 2.623 5.415 . 0 0 "[ . 1 . 2]" 1
121 1 21 TYR QB 1 23 PHE H 5.000 . 6.000 3.193 2.708 5.050 . 0 0 "[ . 1 . 2]" 1
122 1 22 GLY QA 1 23 PHE H 3.400 . 4.400 2.875 2.783 2.922 . 0 0 "[ . 1 . 2]" 1
123 1 23 PHE H 1 23 PHE QB 3.400 . 4.000 2.633 2.534 2.752 . 0 0 "[ . 1 . 2]" 1
124 1 19 SER HG 1 23 PHE H 5.000 . 5.000 4.668 4.115 5.001 0.001 6 0 "[ . 1 . 2]" 1
125 1 23 PHE H 1 24 CYS H 5.000 . 5.000 4.251 4.031 4.400 . 0 0 "[ . 1 . 2]" 1
126 1 3 CYS QB 1 24 CYS H 5.000 . 6.000 5.293 5.075 5.547 . 0 0 "[ . 1 . 2]" 1
127 1 23 PHE QD 1 24 CYS H 5.000 . 6.000 2.332 1.888 3.130 . 0 0 "[ . 1 . 2]" 1
128 1 23 PHE QB 1 24 CYS H 3.400 . 4.400 3.637 3.347 3.830 . 0 0 "[ . 1 . 2]" 1
129 1 24 CYS H 1 24 CYS QB 3.400 . 4.000 2.470 2.331 2.597 . 0 0 "[ . 1 . 2]" 1
130 1 23 PHE HA 1 24 CYS H 3.400 . 3.400 2.134 2.103 2.181 . 0 0 "[ . 1 . 2]" 1
131 1 18 CYS HA 1 25 GLY H 5.000 . 5.000 3.707 3.369 3.975 . 0 0 "[ . 1 . 2]" 1
132 1 17 CYS QB 1 25 GLY H 5.000 . 6.000 4.241 3.833 4.663 . 0 0 "[ . 1 . 2]" 1
133 1 16 LEU QD 1 25 GLY H 5.000 . 7.400 3.067 2.567 3.600 . 0 0 "[ . 1 . 2]" 1
134 1 16 LEU QB 1 25 GLY H 5.000 . 6.000 2.995 2.579 3.316 . 0 0 "[ . 1 . 2]" 1
135 1 24 CYS QB 1 25 GLY H 3.400 . 4.400 3.641 3.462 3.839 . 0 0 "[ . 1 . 2]" 1
136 1 25 GLY H 1 30 TYR QB 5.000 3.200 6.000 2.706 2.435 2.927 0.765 16 9 "[*** * *1 * .+- *2]" 1
137 1 25 GLY H 1 30 TYR QD 5.000 3.200 6.000 2.835 2.354 4.058 0.846 5 11 "[* *+ ** -**.*** 2]" 1
138 1 16 LEU HG 1 25 GLY H 5.000 3.200 5.000 4.452 4.073 4.881 . 0 0 "[ . 1 . 2]" 1
139 1 24 CYS HA 1 25 GLY H 3.400 . 3.400 2.237 2.146 2.340 . 0 0 "[ . 1 . 2]" 1
140 1 16 LEU QD 1 26 SER H 5.000 . 7.400 4.570 4.326 5.250 . 0 0 "[ . 1 . 2]" 1
141 1 26 SER H 1 26 SER QB 3.400 . 4.000 2.632 2.522 2.729 . 0 0 "[ . 1 . 2]" 1
142 1 25 GLY QA 1 26 SER H 3.400 . 4.400 2.131 2.101 2.165 . 0 0 "[ . 1 . 2]" 1
143 1 26 SER H 1 27 THR H 5.000 . 5.000 1.762 1.642 1.866 . 0 0 "[ . 1 . 2]" 1
144 1 27 THR H 1 28 SER H 5.000 . 5.000 4.643 4.631 4.656 . 0 0 "[ . 1 . 2]" 1
145 1 25 GLY QA 1 27 THR H 5.000 . 6.000 3.434 3.323 3.576 . 0 0 "[ . 1 . 2]" 1
146 1 26 SER QB 1 27 THR H 3.400 . 4.400 3.021 2.884 3.089 . 0 0 "[ . 1 . 2]" 1
147 1 26 SER HA 1 27 THR H 3.400 . 3.400 3.425 3.390 3.460 0.060 15 0 "[ . 1 . 2]" 1
148 1 27 THR H 1 27 THR HB 3.400 . 3.400 2.784 2.711 2.826 . 0 0 "[ . 1 . 2]" 1
149 1 27 THR H 1 27 THR HG1 3.400 . 4.400 2.392 2.108 2.907 . 0 0 "[ . 1 . 2]" 1
150 1 28 SER H 1 30 TYR H 5.000 . 5.000 4.924 4.733 5.031 0.031 17 0 "[ . 1 . 2]" 1
151 1 27 THR HG1 1 28 SER H 3.400 . 4.400 1.829 1.769 1.895 . 0 0 "[ . 1 . 2]" 1
152 1 28 SER H 1 29 GLU H 5.000 . 5.000 3.566 3.298 3.702 . 0 0 "[ . 1 . 2]" 1
153 1 27 THR HB 1 28 SER H 3.400 . 3.400 3.376 3.268 3.422 0.022 15 0 "[ . 1 . 2]" 1
154 1 28 SER H 1 28 SER QB 3.400 . 4.000 2.346 2.237 2.742 . 0 0 "[ . 1 . 2]" 1
155 1 27 THR HA 1 28 SER H 3.400 . 3.400 2.396 2.351 2.459 . 0 0 "[ . 1 . 2]" 1
156 1 29 GLU H 1 31 CYS HA 5.000 . 5.000 5.036 4.949 5.076 0.076 16 0 "[ . 1 . 2]" 1
157 1 27 THR HB 1 29 GLU H 5.000 . 5.000 3.586 3.110 3.834 . 0 0 "[ . 1 . 2]" 1
158 1 29 GLU H 1 31 CYS H 5.000 . 5.000 2.317 2.166 2.658 . 0 0 "[ . 1 . 2]" 1
159 1 28 SER HA 1 29 GLU H 3.400 . 3.400 2.511 2.377 2.771 . 0 0 "[ . 1 . 2]" 1
160 1 27 THR HA 1 29 GLU H 5.000 3.200 5.000 4.617 4.366 4.758 . 0 0 "[ . 1 . 2]" 1
161 1 29 GLU H 1 29 GLU QG 3.400 . 4.400 3.524 3.370 4.125 . 0 0 "[ . 1 . 2]" 1
162 1 29 GLU H 1 30 TYR H 5.000 . 5.000 1.756 1.628 1.884 . 0 0 "[ . 1 . 2]" 1
163 1 29 GLU H 1 29 GLU QB 3.400 . 4.000 2.778 2.569 2.851 . 0 0 "[ . 1 . 2]" 1
164 1 27 THR HG1 1 30 TYR H 5.000 . 6.000 4.302 3.907 4.481 . 0 0 "[ . 1 . 2]" 1
165 1 23 PHE QD 1 30 TYR H 5.000 . 6.000 5.410 4.997 5.768 . 0 0 "[ . 1 . 2]" 1
166 1 28 SER HA 1 30 TYR H 5.000 . 5.000 4.146 3.931 4.536 . 0 0 "[ . 1 . 2]" 1
167 1 27 THR H 1 30 TYR H 5.000 . 5.000 4.698 4.394 5.008 0.008 10 0 "[ . 1 . 2]" 1
168 1 29 GLU QB 1 30 TYR H 3.400 . 4.400 2.501 2.377 2.658 . 0 0 "[ . 1 . 2]" 1
169 1 29 GLU HA 1 30 TYR H 3.400 . 3.400 3.476 3.447 3.496 0.096 6 0 "[ . 1 . 2]" 1
170 1 30 TYR H 1 30 TYR QB 3.400 . 4.000 2.965 2.780 3.078 . 0 0 "[ . 1 . 2]" 1
171 1 30 TYR H 1 30 TYR QD 3.400 . 4.400 2.791 2.667 2.904 . 0 0 "[ . 1 . 2]" 1
172 1 30 TYR H 1 31 CYS H 5.000 . 5.000 2.125 1.986 2.362 . 0 0 "[ . 1 . 2]" 1
173 1 28 SER QB 1 31 CYS H 5.000 . 6.000 5.336 5.103 5.431 . 0 0 "[ . 1 . 2]" 1
174 1 31 CYS H 1 32 SER QB 5.000 . 6.000 4.804 3.992 5.323 . 0 0 "[ . 1 . 2]" 1
175 1 30 TYR HA 1 31 CYS H 3.400 . 3.400 3.448 3.320 3.500 0.100 10 0 "[ . 1 . 2]" 1
176 1 31 CYS H 1 31 CYS QB 3.400 . 4.000 2.680 2.444 3.010 . 0 0 "[ . 1 . 2]" 1
177 1 28 SER HA 1 31 CYS H 5.000 . 5.000 3.501 3.294 3.718 . 0 0 "[ . 1 . 2]" 1
178 1 30 TYR QB 1 31 CYS H 3.400 . 4.400 3.084 2.663 3.639 . 0 0 "[ . 1 . 2]" 1
179 1 31 CYS H 1 32 SER H 5.000 . 5.000 3.580 2.207 3.802 . 0 0 "[ . 1 . 2]" 1
180 1 32 SER H 1 38 GLN QG 5.000 . 6.000 5.271 5.162 5.487 . 0 0 "[ . 1 . 2]" 1
181 1 32 SER H 1 37 CYS QB 5.000 . 6.000 2.798 1.673 4.780 . 0 0 "[ . 1 . 2]" 1
182 1 31 CYS HA 1 32 SER H 3.400 . 3.400 2.319 2.115 3.060 . 0 0 "[ . 1 . 2]" 1
183 1 31 CYS QB 1 32 SER H 3.400 . 4.400 3.841 3.515 4.023 . 0 0 "[ . 1 . 2]" 1
184 1 32 SER H 1 35 ASN QB 5.000 . 6.000 5.051 3.502 5.343 . 0 0 "[ . 1 . 2]" 1
185 1 29 GLU H 1 32 SER H 5.000 . 5.000 4.870 3.516 5.065 0.065 20 0 "[ . 1 . 2]" 1
186 1 28 SER HA 1 32 SER H 5.000 . 5.000 4.840 3.822 5.053 0.053 15 0 "[ . 1 . 2]" 1
187 1 32 SER H 1 32 SER QB 3.400 . 4.000 2.430 2.114 3.274 . 0 0 "[ . 1 . 2]" 1
188 1 32 SER QB 1 33 ARG H 5.000 . 6.000 3.208 1.978 3.757 . 0 0 "[ . 1 . 2]" 1
189 1 33 ARG H 1 34 ALA H 5.000 . 5.000 2.380 1.978 3.399 . 0 0 "[ . 1 . 2]" 1
190 1 32 SER HA 1 33 ARG H 3.400 . 3.400 2.358 2.102 3.536 0.136 2 0 "[ . 1 . 2]" 1
191 1 33 ARG H 1 33 ARG QB 3.400 . 4.000 2.758 2.259 3.436 . 0 0 "[ . 1 . 2]" 1
192 1 34 ALA H 1 36 GLY H 5.000 . 5.000 3.245 2.543 3.615 . 0 0 "[ . 1 . 2]" 1
193 1 32 SER QB 1 34 ALA H 5.000 3.200 6.000 3.298 2.395 4.065 0.805 13 1 "[ . 1 + . 2]" 1
194 1 33 ARG HA 1 34 ALA H 3.400 . 3.400 3.385 2.733 3.519 0.119 2 0 "[ . 1 . 2]" 1
195 1 33 ARG QB 1 34 ALA H 3.400 . 4.400 3.335 2.579 4.031 . 0 0 "[ . 1 . 2]" 1
196 1 34 ALA H 1 35 ASN H 5.000 . 5.000 2.013 1.709 2.247 . 0 0 "[ . 1 . 2]" 1
197 1 34 ALA H 1 34 ALA MB 3.400 . 4.000 2.414 2.301 2.658 . 0 0 "[ . 1 . 2]" 1
198 1 35 ASN H 1 36 GLY QA 5.000 . 6.000 4.068 3.673 4.264 . 0 0 "[ . 1 . 2]" 1
199 1 34 ALA HA 1 35 ASN H 3.400 . 3.400 3.456 3.372 3.502 0.102 4 0 "[ . 1 . 2]" 1
200 1 33 ARG HA 1 35 ASN H 5.000 3.200 5.000 4.521 4.211 5.015 0.015 2 0 "[ . 1 . 2]" 1
201 1 35 ASN H 1 35 ASN QB 3.400 . 4.000 2.461 2.319 2.741 . 0 0 "[ . 1 . 2]" 1
202 1 32 SER QB 1 35 ASN H 5.000 . 6.000 2.475 2.217 3.129 . 0 0 "[ . 1 . 2]" 1
203 1 34 ALA MB 1 35 ASN H 3.400 . 4.400 2.830 2.532 3.161 . 0 0 "[ . 1 . 2]" 1
204 1 35 ASN H 1 36 GLY H 3.400 . 3.400 2.044 1.620 2.273 . 0 0 "[ . 1 . 2]" 1
205 1 36 GLY H 1 37 CYS QB 5.000 . 6.000 4.729 3.904 5.411 . 0 0 "[ . 1 . 2]" 1
206 1 35 ASN QB 1 36 GLY H 3.400 . 4.400 3.064 2.618 3.355 . 0 0 "[ . 1 . 2]" 1
207 1 34 ALA MB 1 36 GLY H 5.000 . 6.000 4.409 3.819 4.724 . 0 0 "[ . 1 . 2]" 1
208 1 35 ASN HA 1 36 GLY H 3.400 . 3.400 3.423 3.339 3.518 0.118 10 0 "[ . 1 . 2]" 1
209 1 36 GLY H 1 37 CYS H 5.000 . 5.000 3.596 2.397 4.131 . 0 0 "[ . 1 . 2]" 1
210 1 37 CYS H 1 41 CYS QB 5.000 . 6.000 4.824 4.041 5.398 . 0 0 "[ . 1 . 2]" 1
211 1 36 GLY QA 1 37 CYS H 3.400 . 4.400 2.136 2.052 2.485 . 0 0 "[ . 1 . 2]" 1
212 1 33 ARG HA 1 37 CYS H 5.000 3.200 5.000 4.459 3.703 5.083 0.083 18 0 "[ . 1 . 2]" 1
213 1 37 CYS H 1 37 CYS QB 3.400 . 4.000 2.726 2.061 3.160 . 0 0 "[ . 1 . 2]" 1
214 1 18 CYS QB 1 38 GLN H 5.000 . 6.000 5.292 5.128 5.528 . 0 0 "[ . 1 . 2]" 1
215 1 38 GLN H 1 38 GLN QG 3.400 . 4.400 2.564 2.070 2.939 . 0 0 "[ . 1 . 2]" 1
216 1 38 GLN H 1 38 GLN QB 3.400 . 4.000 2.651 2.450 2.776 . 0 0 "[ . 1 . 2]" 1
217 1 37 CYS QB 1 38 GLN H 3.400 . 4.400 2.964 2.118 3.996 . 0 0 "[ . 1 . 2]" 1
218 1 38 GLN H 1 39 SER H 5.000 . 5.000 2.227 1.764 2.607 . 0 0 "[ . 1 . 2]" 1
219 1 37 CYS HA 1 38 GLN H 3.400 . 3.400 2.387 2.059 2.733 . 0 0 "[ . 1 . 2]" 1
220 1 39 SER H 1 40 ASN H 5.000 . 5.000 4.414 4.230 4.564 . 0 0 "[ . 1 . 2]" 1
221 1 38 GLN QG 1 39 SER H 5.000 3.200 6.000 3.749 3.448 3.998 . 0 0 "[ . 1 . 2]" 1
222 1 37 CYS QB 1 39 SER H 5.000 3.200 6.000 4.337 3.425 5.411 . 0 0 "[ . 1 . 2]" 1
223 1 39 SER H 1 39 SER QB 3.400 . 4.000 2.184 1.996 2.397 . 0 0 "[ . 1 . 2]" 1
224 1 38 GLN QB 1 39 SER H 3.400 . 4.400 2.322 2.010 2.687 . 0 0 "[ . 1 . 2]" 1
225 1 19 SER QB 1 39 SER H 5.000 . 6.000 4.872 4.488 5.422 . 0 0 "[ . 1 . 2]" 1
226 1 18 CYS QB 1 39 SER H 5.000 . 6.000 3.919 3.094 4.883 . 0 0 "[ . 1 . 2]" 1
227 1 40 ASN H 1 40 ASN QB 3.400 . 4.000 2.171 2.043 2.383 . 0 0 "[ . 1 . 2]" 1
228 1 39 SER QB 1 40 ASN H 3.400 . 4.400 2.257 1.724 2.897 . 0 0 "[ . 1 . 2]" 1
229 1 40 ASN H 1 41 CYS H 5.000 . 5.000 4.062 3.929 4.153 . 0 0 "[ . 1 . 2]" 1
230 1 39 SER HA 1 40 ASN H 3.400 . 3.400 2.768 2.625 2.999 . 0 0 "[ . 1 . 2]" 1
231 1 40 ASN QB 1 41 CYS H 3.400 . 4.400 3.947 3.724 4.010 . 0 0 "[ . 1 . 2]" 1
232 1 39 SER HA 1 41 CYS H 5.000 . 5.000 5.050 4.936 5.123 0.123 10 0 "[ . 1 . 2]" 1
233 1 41 CYS H 1 41 CYS QB 3.400 . 4.000 2.828 2.537 3.070 . 0 0 "[ . 1 . 2]" 1
234 1 40 ASN HA 1 41 CYS H 3.400 . 3.400 2.257 2.171 2.339 . 0 0 "[ . 1 . 2]" 1
235 1 42 ARG H 1 42 ARG QB 3.400 . 4.000 2.839 2.225 3.365 . 0 0 "[ . 1 . 2]" 1
236 1 42 ARG H 1 42 ARG QG 3.400 . 4.400 2.948 1.639 3.939 . 0 0 "[ . 1 . 2]" 1
237 1 41 CYS HA 1 42 ARG H 3.400 . 3.400 2.981 2.168 3.535 0.135 17 0 "[ . 1 . 2]" 1
238 1 31 CYS QB 1 42 ARG H 5.000 . 6.000 5.040 4.436 5.413 . 0 0 "[ . 1 . 2]" 1
239 1 41 CYS QB 1 42 ARG H 3.400 . 4.400 2.737 1.722 3.255 . 0 0 "[ . 1 . 2]" 1
240 1 41 CYS QB 1 43 GLY H 5.000 . 6.000 4.678 3.692 5.274 . 0 0 "[ . 1 . 2]" 1
241 1 42 ARG QG 1 43 GLY H 5.000 3.200 6.000 4.438 2.925 4.906 0.275 12 0 "[ . 1 . 2]" 1
242 1 42 ARG QB 1 43 GLY H 5.000 3.200 6.000 3.259 2.767 3.832 0.433 11 0 "[ . 1 . 2]" 1
243 1 42 ARG HA 1 43 GLY H 3.400 . 3.400 3.216 2.188 3.489 0.089 1 0 "[ . 1 . 2]" 1
244 1 1 GLN QG 1 7 ALA MB 5.000 3.200 8.000 4.891 3.222 5.524 . 0 0 "[ . 1 . 2]" 1
245 1 1 GLN QB 1 6 GLN QG 5.000 . 8.000 6.277 5.930 6.369 . 0 0 "[ . 1 . 2]" 1
246 1 1 GLN QB 1 6 GLN QB 5.000 3.200 8.000 4.653 4.318 4.982 . 0 0 "[ . 1 . 2]" 1
247 1 1 GLN QG 1 4 GLY QA 5.000 3.200 8.000 5.658 4.367 6.110 . 0 0 "[ . 1 . 2]" 1
248 1 1 GLN QB 1 4 GLY QA 5.000 3.200 8.000 5.527 4.153 6.221 . 0 0 "[ . 1 . 2]" 1
249 1 1 GLN HA 1 1 GLN QB 3.400 2.400 4.000 2.404 2.196 2.484 0.204 12 0 "[ . 1 . 2]" 1
250 1 2 ASN QB 1 17 CYS HA 5.000 3.200 6.000 5.473 5.348 5.578 . 0 0 "[ . 1 . 2]" 1
251 1 2 ASN HA 1 2 ASN QB 3.400 2.400 4.000 2.493 2.410 2.547 . 0 0 "[ . 1 . 2]" 1
252 1 3 CYS QB 1 9 ASN HA 5.000 . 6.000 5.212 4.254 5.374 . 0 0 "[ . 1 . 2]" 1
253 1 3 CYS QB 1 10 ARG QB 5.000 3.200 8.000 2.515 2.240 4.256 0.960 5 19 "[*** +*****-*********]" 1
254 1 3 CYS QB 1 7 ALA MB 5.000 3.200 8.000 3.919 3.470 4.469 . 0 0 "[ . 1 . 2]" 1
255 1 3 CYS QB 1 11 ALA HA 5.000 3.200 6.000 3.255 2.752 3.592 0.448 6 0 "[ . 1 . 2]" 1
256 1 3 CYS HA 1 3 CYS QB 3.400 2.400 4.000 2.232 2.167 2.388 0.233 7 0 "[ . 1 . 2]" 1
257 1 5 ARG HA 1 5 ARG QB 3.400 2.400 4.000 2.306 2.191 2.459 0.209 5 0 "[ . 1 . 2]" 1
258 1 5 ARG QD 1 5 ARG HE 3.400 2.400 3.400 2.492 2.487 2.494 . 0 0 "[ . 1 . 2]" 1
259 1 6 GLN QB 1 22 GLY QA 5.000 3.200 8.000 2.722 2.197 4.616 1.003 5 11 "[** +-***1* * **]" 1
260 1 6 GLN HA 1 6 GLN QG 3.400 2.400 4.400 2.373 2.299 2.668 0.101 20 0 "[ . 1 . 2]" 1
261 1 6 GLN HA 1 6 GLN QB 3.400 2.400 4.000 2.422 2.351 2.475 0.049 4 0 "[ . 1 . 2]" 1
262 1 3 CYS HA 1 7 ALA MB 5.000 . 6.000 2.370 2.170 3.080 . 0 0 "[ . 1 . 2]" 1
263 1 7 ALA MB 1 10 ARG QB 5.000 . 8.000 3.185 2.761 3.442 . 0 0 "[ . 1 . 2]" 1
264 1 2 ASN HA 1 7 ALA MB 5.000 . 6.000 4.579 4.091 4.851 . 0 0 "[ . 1 . 2]" 1
265 1 7 ALA MB 1 10 ARG QD 5.000 . 8.000 2.901 2.536 3.274 . 0 0 "[ . 1 . 2]" 1
266 1 9 ASN HA 1 10 ARG QB 5.000 3.200 6.000 4.581 4.456 4.872 . 0 0 "[ . 1 . 2]" 1
267 1 10 ARG HA 1 10 ARG QG 3.400 . 4.400 2.359 2.342 2.375 . 0 0 "[ . 1 . 2]" 1
268 1 3 CYS HA 1 10 ARG QB 5.000 3.200 6.000 2.755 2.407 3.117 0.793 20 6 "[ * -* * 1 * +]" 1
269 1 10 ARG HA 1 10 ARG QB 3.400 2.400 4.000 2.439 2.428 2.446 . 0 0 "[ . 1 . 2]" 1
270 1 10 ARG HA 1 11 ALA MB 5.000 3.200 6.000 3.962 3.913 4.051 . 0 0 "[ . 1 . 2]" 1
271 1 11 ALA HA 1 11 ALA MB 1.800 . 2.400 2.127 2.121 2.130 . 0 0 "[ . 1 . 2]" 1
272 1 12 CYS QB 1 16 LEU HG 5.000 3.200 6.000 3.359 2.377 5.294 0.823 15 1 "[ . 1 + 2]" 1
273 1 12 CYS QB 1 16 LEU QB 5.000 3.200 8.000 4.065 2.562 4.571 0.638 5 3 "[ -+ 1 .* 2]" 1
274 1 3 CYS QB 1 12 CYS HA 5.000 . 6.000 3.926 3.303 5.411 . 0 0 "[ . 1 . 2]" 1
275 1 13 ALA HA 1 13 ALA MB 1.800 . 2.400 2.123 2.119 2.126 . 0 0 "[ . 1 . 2]" 1
276 1 14 ASN QB 1 16 LEU QD 5.000 3.200 8.000 3.003 2.453 4.834 0.747 2 5 "[*+ .* - . *2]" 1
277 1 14 ASN HA 1 14 ASN QB 3.400 2.400 4.000 2.423 2.409 2.473 . 0 0 "[ . 1 . 2]" 1
278 1 16 LEU HA 1 16 LEU QB 3.400 2.400 4.000 2.220 2.172 2.452 0.228 7 0 "[ . 1 . 2]" 1
279 1 16 LEU QD 1 26 SER HA 5.000 3.200 7.400 5.250 4.951 5.553 . 0 0 "[ . 1 . 2]" 1
280 1 16 LEU QD 1 25 GLY QA 5.000 3.200 8.400 2.079 1.978 2.776 1.222 3 19 [**+-**********.*****] 1
281 1 16 LEU HG 1 24 CYS QB 5.000 3.200 6.000 4.312 3.572 5.328 . 0 0 "[ . 1 . 2]" 1
282 1 16 LEU QD 1 24 CYS QB 5.000 3.200 8.400 2.720 2.239 3.068 0.961 11 7 "[ * -.*** 1+ . *]" 1
283 1 16 LEU QD 1 16 LEU HG 1.800 . 3.500 1.897 1.888 1.900 . 0 0 "[ . 1 . 2]" 1
284 1 16 LEU HA 1 16 LEU HG 3.400 2.400 4.400 3.568 2.312 3.808 0.088 4 0 "[ . 1 . 2]" 1
285 1 16 LEU HA 1 16 LEU QD 3.400 2.400 5.100 3.273 2.804 3.406 . 0 0 "[ . 1 . 2]" 1
286 1 16 LEU QD 1 26 SER QB 5.000 3.200 8.400 5.051 4.547 5.304 . 0 0 "[ . 1 . 2]" 1
287 1 17 CYS HA 1 17 CYS QB 3.400 2.400 4.000 2.181 2.141 2.339 0.259 16 0 "[ . 1 . 2]" 1
288 1 17 CYS QB 1 31 CYS HA 5.000 3.200 6.000 3.490 2.422 4.729 0.778 16 5 "[- ** 1 .+ *2]" 1
289 1 17 CYS QB 1 26 SER QB 5.000 3.200 8.000 6.286 5.909 6.428 . 0 0 "[ . 1 . 2]" 1
290 1 17 CYS QB 1 39 SER QB 5.000 3.200 8.000 3.127 2.107 4.999 1.093 6 5 "[ * .+* 1- * 2]" 1
291 1 17 CYS HA 1 39 SER QB 5.000 . 6.000 2.846 2.140 4.603 . 0 0 "[ . 1 . 2]" 1
292 1 17 CYS QB 1 30 TYR QB 5.000 3.200 8.000 4.299 3.315 5.244 . 0 0 "[ . 1 . 2]" 1
293 1 4 GLY QA 1 18 CYS QB 5.000 . 6.000 3.786 2.201 4.686 . 0 0 "[ . 1 . 2]" 1
294 1 18 CYS HA 1 24 CYS HA 5.000 . 5.000 2.098 1.841 2.251 . 0 0 "[ . 1 . 2]" 1
295 1 18 CYS QB 1 39 SER QB 5.000 . 8.000 2.635 1.719 3.671 . 0 0 "[ . 1 . 2]" 1
296 1 18 CYS QB 1 38 GLN QG 5.000 3.200 8.000 5.178 4.470 5.908 . 0 0 "[ . 1 . 2]" 1
297 1 18 CYS HA 1 18 CYS QB 3.400 2.400 4.000 2.282 2.163 2.366 0.237 7 0 "[ . 1 . 2]" 1
298 1 18 CYS QB 1 38 GLN QB 5.000 3.200 8.000 4.170 3.448 5.429 . 0 0 "[ . 1 . 2]" 1
299 1 19 SER HG 1 30 TYR HA 5.000 . 5.000 2.136 1.579 3.430 0.021 18 0 "[ . 1 . 2]" 1
300 1 19 SER HG 1 23 PHE QB 5.000 3.200 6.000 4.138 3.389 4.758 . 0 0 "[ . 1 . 2]" 1
301 1 19 SER QB 1 30 TYR HA 5.000 3.200 6.000 2.649 2.323 2.840 0.877 12 12 "[ * .** *1*+*** ** -]" 1
302 1 19 SER QB 1 30 TYR QB 5.000 3.200 8.000 3.581 1.967 4.103 1.233 17 3 "[ . 1 * -. + 2]" 1
303 1 19 SER HG 1 30 TYR QD 5.000 3.200 6.000 4.086 3.524 4.803 . 0 0 "[ . 1 . 2]" 1
304 1 19 SER HA 1 19 SER HG 3.400 2.400 4.400 3.905 3.154 4.089 . 0 0 "[ . 1 . 2]" 1
305 1 19 SER HG 1 38 GLN H 5.000 3.200 6.000 6.009 5.871 6.061 0.061 1 0 "[ . 1 . 2]" 1
306 1 19 SER HG 1 21 TYR QB 5.000 3.200 6.000 3.458 2.717 4.646 0.483 7 0 "[ . 1 . 2]" 1
307 1 19 SER HA 1 19 SER QB 3.400 2.400 4.000 2.241 2.193 2.474 0.207 10 0 "[ . 1 . 2]" 1
308 1 19 SER HG 1 21 TYR QD 5.000 . 6.000 4.476 2.391 5.229 . 0 0 "[ . 1 . 2]" 1
309 1 19 SER HG 1 21 TYR H 5.000 . 6.000 5.101 4.443 5.661 . 0 0 "[ . 1 . 2]" 1
310 1 21 TYR QD 1 23 PHE HA 5.000 . 6.000 4.180 4.004 5.516 . 0 0 "[ . 1 . 2]" 1
311 1 21 TYR HA 1 21 TYR QB 3.400 2.400 4.000 2.283 2.190 2.358 0.210 17 0 "[ . 1 . 2]" 1
312 1 21 TYR QD 1 23 PHE QB 5.000 3.200 8.000 2.181 2.028 3.485 1.172 7 19 "[**-***+********* ***]" 1
313 1 21 TYR QB 1 21 TYR QD 3.000 . 3.000 2.140 2.137 2.148 . 0 0 "[ . 1 . 2]" 1
314 1 21 TYR HA 1 21 TYR QD 3.400 2.400 4.400 2.999 2.723 3.785 . 0 0 "[ . 1 . 2]" 1
315 1 5 ARG QG 1 22 GLY QA 5.000 . 8.000 3.788 2.953 4.862 . 0 0 "[ . 1 . 2]" 1
316 1 1 GLN QG 1 22 GLY QA 5.000 . 8.000 4.536 3.740 5.226 . 0 0 "[ . 1 . 2]" 1
317 1 1 GLN QB 1 22 GLY QA 5.000 . 8.000 4.803 3.601 5.377 . 0 0 "[ . 1 . 2]" 1
318 1 23 PHE HA 1 23 PHE QB 3.400 2.400 4.000 2.474 2.452 2.496 . 0 0 "[ . 1 . 2]" 1
319 1 23 PHE HA 1 23 PHE QD 3.400 2.400 4.400 2.803 2.365 3.101 0.035 17 0 "[ . 1 . 2]" 1
320 1 23 PHE QB 1 23 PHE QD 3.000 . 3.000 2.164 2.129 2.225 . 0 0 "[ . 1 . 2]" 1
321 1 23 PHE QD 1 29 GLU QB 5.000 . 8.000 4.891 4.482 5.361 . 0 0 "[ . 1 . 2]" 1
322 1 23 PHE QD 1 25 GLY QA 5.000 . 8.000 3.660 3.357 4.108 . 0 0 "[ . 1 . 2]" 1
323 1 16 LEU QD 1 24 CYS HA 5.000 . 7.400 3.815 3.508 4.256 . 0 0 "[ . 1 . 2]" 1
324 1 16 LEU QB 1 24 CYS QB 5.000 3.200 8.000 4.374 3.292 4.891 . 0 0 "[ . 1 . 2]" 1
325 1 24 CYS HA 1 30 TYR QD 5.000 . 6.000 3.993 3.517 4.790 . 0 0 "[ . 1 . 2]" 1
326 1 24 CYS HA 1 24 CYS QB 3.400 2.400 4.000 2.371 2.321 2.433 0.079 19 0 "[ . 1 . 2]" 1
327 1 23 PHE HA 1 24 CYS QB 5.000 3.200 6.000 4.053 3.939 4.202 . 0 0 "[ . 1 . 2]" 1
328 1 26 SER QB 1 27 THR HB 5.000 3.200 6.000 5.396 5.296 5.417 . 0 0 "[ . 1 . 2]" 1
329 1 26 SER HA 1 26 SER QB 3.400 2.400 4.000 2.393 2.376 2.425 0.024 19 0 "[ . 1 . 2]" 1
330 1 27 THR HB 1 27 THR HG1 1.800 . 2.800 1.899 1.890 1.943 . 0 0 "[ . 1 . 2]" 1
331 1 27 THR HA 1 27 THR HG1 1.800 . 2.800 2.270 2.249 2.305 . 0 0 "[ . 1 . 2]" 1
332 1 23 PHE QD 1 27 THR HG1 5.000 . 8.000 5.346 4.959 5.500 . 0 0 "[ . 1 . 2]" 1
333 1 28 SER HA 1 31 CYS QB 5.000 3.200 6.000 4.031 3.427 4.899 . 0 0 "[ . 1 . 2]" 1
334 1 28 SER HA 1 28 SER QB 3.400 2.400 4.000 2.364 2.185 2.418 0.215 2 0 "[ . 1 . 2]" 1
335 1 29 GLU HA 1 35 ASN QB 5.000 . 6.000 5.071 3.987 5.447 . 0 0 "[ . 1 . 2]" 1
336 1 29 GLU HA 1 29 GLU QG 5.000 3.200 6.000 2.713 2.701 2.740 0.499 4 0 "[ . 1 . 2]" 1
337 1 28 SER QB 1 30 TYR QD 5.000 . 8.000 6.653 6.515 6.705 . 0 0 "[ . 1 . 2]" 1
338 1 27 THR HA 1 30 TYR QD 5.000 . 6.000 5.120 4.708 5.321 . 0 0 "[ . 1 . 2]" 1
339 1 27 THR HB 1 30 TYR QD 5.000 . 8.000 3.753 2.894 3.991 . 0 0 "[ . 1 . 2]" 1
340 1 23 PHE QB 1 30 TYR QD 5.000 . 8.000 2.276 2.145 2.513 . 0 0 "[ . 1 . 2]" 1
341 1 29 GLU QB 1 30 TYR QD 3.400 . 6.400 2.661 2.451 2.993 . 0 0 "[ . 1 . 2]" 1
342 1 30 TYR HA 1 30 TYR QD 3.400 2.400 4.400 3.096 2.648 3.327 . 0 0 "[ . 1 . 2]" 1
343 1 19 SER HA 1 30 TYR HA 5.000 . 5.000 4.675 4.009 5.058 0.058 10 0 "[ . 1 . 2]" 1
344 1 19 SER H 1 30 TYR QD 5.000 . 6.000 5.419 4.607 5.674 . 0 0 "[ . 1 . 2]" 1
345 1 17 CYS HA 1 30 TYR QB 5.000 . 6.000 5.357 5.199 5.529 . 0 0 "[ . 1 . 2]" 1
346 1 30 TYR QB 1 30 TYR QD 3.000 . 3.000 2.160 2.148 2.197 . 0 0 "[ . 1 . 2]" 1
347 1 30 TYR HA 1 30 TYR QB 1.800 . 2.400 2.175 2.162 2.212 . 0 0 "[ . 1 . 2]" 1
348 1 31 CYS QB 1 42 ARG QG 5.000 . 8.000 4.953 4.130 6.321 . 0 0 "[ . 1 . 2]" 1
349 1 31 CYS HA 1 31 CYS QB 3.400 2.400 4.000 2.360 2.232 2.449 0.168 18 0 "[ . 1 . 2]" 1
350 1 32 SER QB 1 35 ASN QB 5.000 3.200 8.000 2.492 2.118 3.730 1.082 5 15 "[- * +*** *** **** **]" 1
351 1 32 SER HA 1 32 SER QB 3.400 2.400 4.000 2.407 2.199 2.494 0.201 13 0 "[ . 1 . 2]" 1
352 1 33 ARG QB 1 41 CYS QB 5.000 . 8.000 5.678 4.901 6.367 . 0 0 "[ . 1 . 2]" 1
353 1 33 ARG QB 1 36 GLY QA 5.000 3.200 8.000 5.908 5.314 6.340 . 0 0 "[ . 1 . 2]" 1
354 1 33 ARG QB 1 33 ARG QD 3.400 2.400 3.400 2.238 2.124 2.542 0.276 19 0 "[ . 1 . 2]" 1
355 1 33 ARG HA 1 33 ARG QG 5.000 3.200 6.000 3.043 2.427 3.479 0.773 15 8 "[ . - ** * +*** 2]" 1
356 1 34 ALA HA 1 34 ALA MB 3.400 2.400 4.000 2.127 2.124 2.132 0.276 18 0 "[ . 1 . 2]" 1
357 1 35 ASN HA 1 35 ASN QB 3.400 2.400 4.000 2.429 2.388 2.498 0.012 10 0 "[ . 1 . 2]" 1
358 1 36 GLY QA 1 37 CYS QB 5.000 3.200 6.000 4.158 3.820 4.482 . 0 0 "[ . 1 . 2]" 1
359 1 31 CYS HA 1 37 CYS QB 5.000 . 6.000 2.913 2.027 5.076 . 0 0 "[ . 1 . 2]" 1
360 1 37 CYS QB 1 41 CYS QB 5.000 3.200 8.000 2.790 2.386 4.054 0.814 10 14 "[ ****** +** *-** *2]" 1
361 1 33 ARG HA 1 37 CYS QB 5.000 3.200 6.000 3.904 2.283 5.098 0.917 20 6 "[ * -. * 1 * . * +]" 1
362 1 37 CYS HA 1 37 CYS QB 3.400 2.400 4.000 2.295 2.176 2.514 0.224 19 0 "[ . 1 . 2]" 1
363 1 37 CYS QB 1 39 SER QB 5.000 3.200 8.000 5.319 4.458 6.349 . 0 0 "[ . 1 . 2]" 1
364 1 38 GLN HA 1 38 GLN QG 3.400 . 4.400 2.821 2.339 3.056 . 0 0 "[ . 1 . 2]" 1
365 1 38 GLN QG 1 39 SER QB 3.400 . 6.400 5.034 4.883 5.169 . 0 0 "[ . 1 . 2]" 1
366 1 39 SER HA 1 39 SER QB 3.400 2.400 4.000 2.457 2.393 2.538 0.007 17 0 "[ . 1 . 2]" 1
367 1 19 SER QB 1 39 SER QB 5.000 3.200 8.000 5.518 5.152 5.953 . 0 0 "[ . 1 . 2]" 1
368 1 39 SER QB 1 41 CYS HA 5.000 . 6.000 5.152 5.004 5.391 . 0 0 "[ . 1 . 2]" 1
369 1 17 CYS HA 1 40 ASN QB 5.000 3.200 6.000 4.583 4.120 5.121 . 0 0 "[ . 1 . 2]" 1
370 1 40 ASN QB 1 43 GLY QA 5.000 . 8.000 5.242 4.238 6.207 . 0 0 "[ . 1 . 2]" 1
371 1 40 ASN HA 1 40 ASN QB 3.400 2.400 4.000 2.469 2.415 2.535 . 0 0 "[ . 1 . 2]" 1
372 1 38 GLN QB 1 41 CYS QB 5.000 . 8.000 5.966 5.549 6.153 . 0 0 "[ . 1 . 2]" 1
373 1 16 LEU QB 1 41 CYS QB 5.000 3.200 8.000 6.317 6.184 6.405 . 0 0 "[ . 1 . 2]" 1
374 1 41 CYS QB 1 42 ARG QG 5.000 3.200 8.000 3.564 2.669 5.022 0.531 19 1 "[ . 1 . +2]" 1
375 1 41 CYS HA 1 41 CYS QB 3.400 2.400 4.000 2.188 2.165 2.205 0.235 8 0 "[ . 1 . 2]" 1
376 1 41 CYS QB 1 42 ARG QB 5.000 . 8.000 4.114 3.624 4.685 . 0 0 "[ . 1 . 2]" 1
377 1 32 SER QB 1 42 ARG QD 5.000 . 8.000 6.253 5.937 6.439 . 0 0 "[ . 1 . 2]" 1
378 1 42 ARG HE 1 42 ARG QG 3.400 2.400 3.400 2.446 2.266 2.816 0.134 12 0 "[ . 1 . 2]" 1
379 1 42 ARG HA 1 42 ARG QB 3.400 2.400 4.000 2.392 2.164 2.518 0.236 19 0 "[ . 1 . 2]" 1
380 1 41 CYS H 1 42 ARG HE 5.000 . 6.000 5.329 4.424 6.019 0.019 2 0 "[ . 1 . 2]" 1
381 1 42 ARG HA 1 42 ARG QG 3.400 . 4.400 2.489 2.234 3.370 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 4
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 35.233
_Distance_constraint_stats_list.Viol_max 0.112
_Distance_constraint_stats_list.Viol_rms 0.0399
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0220
_Distance_constraint_stats_list.Viol_average_violations_only 0.0881
_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 17 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 SER 1.762 0.112 8 0 "[ . 1 . 2]"
1 23 PHE 1.762 0.112 8 0 "[ . 1 . 2]"
1 25 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 19 SER H 1 23 PHE O 2.200 . 2.400 2.488 2.433 2.512 0.112 8 0 "[ . 1 . 2]" 2
2 1 19 SER N 1 23 PHE O 3.300 2.500 3.500 3.296 2.927 3.423 . 0 0 "[ . 1 . 2]" 2
3 1 17 CYS H 1 25 GLY O 2.200 . 2.400 1.866 1.727 2.300 . 0 0 "[ . 1 . 2]" 2
4 1 17 CYS N 1 25 GLY O 3.300 2.500 3.500 2.729 2.627 3.022 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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