NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
454603 |
3bbg   |
4211 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_3bbg
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 379
_Distance_constraint_stats_list.Viol_count 97
_Distance_constraint_stats_list.Viol_total 78.321
_Distance_constraint_stats_list.Viol_max 5.855
_Distance_constraint_stats_list.Viol_rms 0.3309
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0517
_Distance_constraint_stats_list.Viol_average_violations_only 0.4037
_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 0.000 0.000 . 0 "[ ]"
1 2 ASP 0.000 0.000 . 0 "[ ]"
1 3 GLY 1.245 0.709 1 2 [+-]
1 4 LEU 0.395 0.272 1 0 "[ ]"
1 5 CYS 0.000 0.000 . 0 "[ ]"
1 6 TYR 0.083 0.041 1 0 "[ ]"
1 7 GLU 0.618 0.267 1 0 "[ ]"
1 8 GLY 0.732 0.366 1 0 "[ ]"
1 9 THR 0.409 0.174 1 0 "[ ]"
1 10 ASN 0.903 0.420 1 0 "[ ]"
1 11 CYS 0.956 0.462 1 0 "[ ]"
1 12 GLY 1.378 0.462 1 0 "[ ]"
1 13 LYS 0.363 0.181 1 0 "[ ]"
1 14 VAL 1.007 0.255 1 0 "[ ]"
1 15 GLY 0.511 0.255 1 0 "[ ]"
1 16 LYS 0.000 0.000 . 0 "[ ]"
1 17 TYR 1.267 0.366 1 0 "[ ]"
1 18 CYS 0.000 0.000 . 0 "[ ]"
1 19 CYS 0.000 0.000 . 0 "[ ]"
1 20 SER 0.516 0.419 2 0 "[ ]"
1 21 PRO 1.882 0.709 1 2 [+-]
1 22 ILE 6.290 0.747 1 2 [+-]
1 23 GLY 12.403 5.855 2 2 [*+]
1 24 LYS 1.033 0.575 2 1 "[ +]"
1 25 TYR 1.535 0.747 1 2 [+-]
1 26 CYS 0.600 0.419 2 0 "[ ]"
1 27 VAL 10.886 3.274 1 2 [+*]
1 28 CYS 0.000 0.000 . 0 "[ ]"
1 29 TYR 10.585 3.274 1 2 [+*]
1 30 ASP 0.184 0.092 1 0 "[ ]"
1 31 SER 1.716 0.397 1 0 "[ ]"
1 32 LYS 0.916 0.431 1 0 "[ ]"
1 33 ALA 0.039 0.019 1 0 "[ ]"
1 34 ILE 1.870 0.397 1 0 "[ ]"
1 35 CYS 0.520 0.235 1 0 "[ ]"
1 36 ASN 0.119 0.059 1 0 "[ ]"
1 37 LYS 0.345 0.123 1 0 "[ ]"
1 38 ASN 0.264 0.123 1 0 "[ ]"
1 39 CYS 0.830 0.235 1 0 "[ ]"
1 40 THR 10.626 5.855 2 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 8 GLY H 1 9 THR H 3.873 2.982 4.764 3.996 3.996 3.996 . 0 0 "[ ]" 1
2 1 16 LYS H 1 17 TYR H 4.138 3.186 5.090 4.214 4.214 4.214 . 0 0 "[ ]" 1
3 1 9 THR H 1 10 ASN H 1.989 . 2.446 2.114 2.114 2.114 . 0 0 "[ ]" 1
4 1 10 ASN H 1 11 CYS H 2.490 . 3.063 2.725 2.725 2.725 . 0 0 "[ ]" 1
5 1 11 CYS H 1 12 GLY H 2.195 . 2.700 2.265 2.265 2.265 . 0 0 "[ ]" 1
6 1 11 CYS H 1 13 LYS H 2.628 2.023 3.232 2.706 2.706 2.706 . 0 0 "[ ]" 1
7 1 12 GLY H 1 13 LYS H 2.316 . 2.848 2.519 2.519 2.519 . 0 0 "[ ]" 1
8 1 13 LYS H 1 14 VAL H 3.146 2.423 3.870 3.311 3.311 3.311 . 0 0 "[ ]" 1
9 1 15 GLY H 1 16 LYS H 2.914 2.244 3.585 2.743 2.743 2.743 . 0 0 "[ ]" 1
10 1 19 CYS H 1 27 VAL H 3.007 2.315 3.698 2.938 2.934 2.941 . 0 0 "[ ]" 1
11 1 23 GLY H 1 24 LYS H 2.278 . 2.802 1.998 1.979 2.018 . 0 0 "[ ]" 1
12 1 30 ASP H 1 31 SER H 2.786 2.145 3.426 2.465 2.465 2.465 . 0 0 "[ ]" 1
13 1 31 SER H 1 34 ILE H 3.297 2.539 4.055 4.197 4.197 4.197 0.142 1 0 "[ ]" 1
14 1 32 LYS H 1 33 ALA H 2.681 2.064 3.297 2.784 2.784 2.784 . 0 0 "[ ]" 1
15 1 33 ALA H 1 34 ILE H 2.543 . 3.128 2.788 2.788 2.788 . 0 0 "[ ]" 1
16 1 34 ILE H 1 35 CYS H 2.288 . 2.814 2.587 2.587 2.587 . 0 0 "[ ]" 1
17 1 36 ASN H 1 37 LYS H 3.274 2.521 4.027 2.860 2.860 2.860 . 0 0 "[ ]" 1
18 1 38 ASN H 1 39 CYS H 2.228 . 2.741 2.750 2.750 2.750 0.009 1 0 "[ ]" 1
19 1 3 GLY QA 1 4 LEU H 2.698 2.077 3.318 2.288 2.288 2.288 . 0 0 "[ ]" 1
20 1 4 LEU HA 1 5 CYS H 3.175 2.445 3.906 2.639 2.639 2.639 . 0 0 "[ ]" 1
21 1 5 CYS HA 1 6 TYR H 2.252 . 2.770 2.182 2.182 2.182 . 0 0 "[ ]" 1
22 1 6 TYR HA 1 7 GLU H 2.477 . 3.047 2.647 2.647 2.647 . 0 0 "[ ]" 1
23 1 7 GLU HA 1 8 GLY H 2.174 . 2.674 2.269 2.269 2.269 . 0 0 "[ ]" 1
24 1 9 THR HA 1 10 ASN H 4.179 3.218 5.140 3.203 3.203 3.203 0.015 1 0 "[ ]" 1
25 1 13 LYS HA 1 14 VAL H 2.424 . 2.982 2.733 2.733 2.733 . 0 0 "[ ]" 1
26 1 14 VAL HA 1 15 GLY H 2.161 . 2.658 2.289 2.289 2.289 . 0 0 "[ ]" 1
27 1 16 LYS HA 1 17 TYR H 3.750 2.888 4.613 3.182 3.182 3.182 . 0 0 "[ ]" 1
28 1 17 TYR HA 1 18 CYS H 3.096 2.384 3.808 2.665 2.665 2.665 . 0 0 "[ ]" 1
29 1 18 CYS HA 1 19 CYS H 2.318 . 2.852 2.378 2.362 2.393 . 0 0 "[ ]" 1
30 1 19 CYS HA 1 20 SER H 2.683 2.066 3.300 2.237 2.229 2.245 . 0 0 "[ ]" 1
31 1 22 ILE HA 1 23 GLY H 2.375 . 2.922 3.541 3.513 3.568 0.647 1 2 [+-] 1
32 1 26 CYS HA 1 27 VAL H 2.808 2.162 3.454 2.625 2.557 2.694 . 0 0 "[ ]" 1
33 1 28 CYS HA 1 29 TYR H 2.337 . 2.874 2.291 2.291 2.291 . 0 0 "[ ]" 1
34 1 29 TYR HA 1 30 ASP H 3.277 2.523 4.030 2.531 2.531 2.531 . 0 0 "[ ]" 1
35 1 31 SER HA 1 32 LYS H 2.804 2.159 3.449 2.354 2.354 2.354 . 0 0 "[ ]" 1
36 1 34 ILE HA 1 35 CYS H 3.076 2.369 3.784 3.428 3.428 3.428 . 0 0 "[ ]" 1
37 1 32 LYS HA 1 36 ASN H 4.161 3.204 5.117 4.503 4.503 4.503 . 0 0 "[ ]" 1
38 1 36 ASN HA 1 37 LYS H 3.329 2.563 4.095 3.561 3.561 3.561 . 0 0 "[ ]" 1
39 1 37 LYS HA 1 38 ASN H 2.787 2.146 3.428 3.550 3.550 3.550 0.123 1 0 "[ ]" 1
40 1 38 ASN HA 1 39 CYS H 3.217 2.477 3.957 3.412 3.412 3.412 . 0 0 "[ ]" 1
41 1 6 TYR H 1 19 CYS HA 3.468 2.670 4.265 3.641 3.613 3.669 . 0 0 "[ ]" 1
42 1 9 THR HA 1 12 GLY H 4.066 3.131 5.001 3.592 3.592 3.592 . 0 0 "[ ]" 1
43 1 9 THR HA 1 13 LYS H 3.422 2.635 4.209 2.971 2.971 2.971 . 0 0 "[ ]" 1
44 1 9 THR HA 1 14 VAL H 4.087 3.147 5.027 4.333 4.333 4.333 . 0 0 "[ ]" 1
45 1 14 VAL HA 1 16 LYS H 3.798 2.924 4.671 3.878 3.878 3.878 . 0 0 "[ ]" 1
46 1 23 GLY H 1 40 THR HA 3.784 2.270 5.297 10.162 9.172 11.152 5.855 2 2 [-+] 1
47 1 22 ILE HA 1 24 LYS H 3.916 3.016 4.817 5.291 5.191 5.392 0.575 2 1 "[ +]" 1
48 1 18 CYS HA 1 29 TYR H 3.521 2.711 4.331 3.594 3.594 3.594 . 0 0 "[ ]" 1
49 1 33 ALA HA 1 36 ASN H 3.193 2.459 3.928 3.600 3.600 3.600 . 0 0 "[ ]" 1
50 1 34 ILE HA 1 37 LYS H 3.256 2.507 4.004 3.589 3.589 3.589 . 0 0 "[ ]" 1
51 1 1 ASP HB3 1 2 ASP H 4.169 3.210 5.128 3.536 3.536 3.536 . 0 0 "[ ]" 1
52 1 5 CYS HB2 1 6 TYR H 3.574 2.752 4.396 4.354 4.354 4.354 . 0 0 "[ ]" 1
53 1 6 TYR HB2 1 7 GLU H 3.178 2.447 3.909 2.406 2.406 2.406 0.041 1 0 "[ ]" 1
54 1 6 TYR HB3 1 7 GLU H 3.878 2.986 4.770 3.824 3.824 3.824 . 0 0 "[ ]" 1
55 1 9 THR HB 1 10 ASN H 3.797 2.924 4.670 3.856 3.856 3.856 . 0 0 "[ ]" 1
56 1 11 CYS HB2 1 12 GLY H 3.729 2.871 4.586 4.022 4.022 4.022 . 0 0 "[ ]" 1
57 1 13 LYS HB3 1 14 VAL H 3.496 2.692 4.300 4.481 4.481 4.481 0.181 1 0 "[ ]" 1
58 1 16 LYS HB2 1 17 TYR H 2.658 2.047 3.270 2.612 2.612 2.612 . 0 0 "[ ]" 1
59 1 16 LYS HB3 1 17 TYR H 2.142 . 2.634 2.172 2.172 2.172 . 0 0 "[ ]" 1
60 1 18 CYS HB3 1 19 CYS H 2.924 2.251 3.596 2.324 2.301 2.346 . 0 0 "[ ]" 1
61 1 29 TYR HB2 1 30 ASP H 3.470 2.672 4.268 3.460 3.460 3.460 . 0 0 "[ ]" 1
62 1 29 TYR HB3 1 31 SER H 3.074 2.367 3.781 2.776 2.776 2.776 . 0 0 "[ ]" 1
63 1 29 TYR HB2 1 31 SER H 3.645 2.806 4.483 3.434 3.434 3.434 . 0 0 "[ ]" 1
64 1 31 SER H 1 34 ILE HB 2.346 . 2.885 3.099 3.099 3.099 0.214 1 0 "[ ]" 1
65 1 31 SER HB2 1 32 LYS H 4.474 3.445 5.503 4.353 4.353 4.353 . 0 0 "[ ]" 1
66 1 34 ILE HB 1 35 CYS H 2.467 . 3.034 2.780 2.780 2.780 . 0 0 "[ ]" 1
67 1 36 ASN QB 1 37 LYS H 2.536 . 3.119 2.271 2.271 2.271 . 0 0 "[ ]" 1
68 1 37 LYS QB 1 38 ASN H 2.036 . 2.505 1.788 1.788 1.788 . 0 0 "[ ]" 1
69 1 37 LYS QB 1 39 CYS H 3.819 2.941 4.698 4.045 4.045 4.045 . 0 0 "[ ]" 1
70 1 7 GLU HG3 1 8 GLY H 3.507 2.701 4.314 3.640 3.640 3.640 . 0 0 "[ ]" 1
71 1 10 ASN QD 1 23 GLY H 3.784 2.270 5.297 4.762 3.807 5.717 0.420 1 0 "[ ]" 1
72 1 18 CYS HA 1 28 CYS HB3 2.935 2.260 3.610 3.169 3.169 3.169 . 0 0 "[ ]" 1
73 1 18 CYS HA 1 28 CYS HB2 4.036 3.108 4.964 4.263 4.263 4.263 . 0 0 "[ ]" 1
74 1 37 LYS QB 1 38 ASN HD22 4.341 3.342 5.339 3.644 3.644 3.644 . 0 0 "[ ]" 1
75 1 6 TYR QD 1 7 GLU H 3.457 2.662 4.252 2.823 2.823 2.823 . 0 0 "[ ]" 1
76 1 17 TYR QD 1 32 LYS H 3.635 2.799 4.471 3.053 3.053 3.053 . 0 0 "[ ]" 1
77 1 29 TYR QD 1 30 ASP H 4.243 3.267 5.219 3.769 3.769 3.769 . 0 0 "[ ]" 1
78 1 29 TYR QD 1 31 SER H 4.727 3.640 5.815 4.618 4.618 4.618 . 0 0 "[ ]" 1
79 1 29 TYR QD 1 35 CYS H 5.044 3.884 6.204 3.869 3.869 3.869 0.015 1 0 "[ ]" 1
80 1 7 GLU H 1 17 TYR QE 5.739 4.419 7.059 6.049 6.049 6.049 . 0 0 "[ ]" 1
81 1 6 TYR QE 1 10 ASN HB3 2.912 2.243 3.582 3.008 3.008 3.008 . 0 0 "[ ]" 1
82 1 6 TYR QE 1 10 ASN HB2 3.319 2.556 4.082 2.817 2.817 2.817 . 0 0 "[ ]" 1
83 1 6 TYR QE 1 19 CYS HA 4.389 3.380 5.399 4.292 4.283 4.301 . 0 0 "[ ]" 1
84 1 7 GLU HB3 1 17 TYR QE 4.279 3.295 5.263 3.448 3.448 3.448 . 0 0 "[ ]" 1
85 1 17 TYR QE 1 32 LYS QD 5.616 4.324 6.907 4.881 4.881 4.881 . 0 0 "[ ]" 1
86 1 17 TYR QE 1 32 LYS QE 4.347 3.348 5.347 3.449 3.449 3.449 . 0 0 "[ ]" 1
87 1 29 TYR QE 1 34 ILE HA 5.362 4.128 6.595 5.652 5.652 5.652 . 0 0 "[ ]" 1
88 1 2 ASP H 1 2 ASP HB2 2.596 . 3.193 2.303 2.303 2.303 . 0 0 "[ ]" 1
89 1 4 LEU H 1 4 LEU HB2 2.706 2.084 3.328 2.752 2.752 2.752 . 0 0 "[ ]" 1
90 1 5 CYS H 1 5 CYS HB3 3.176 2.446 3.907 2.947 2.947 2.947 . 0 0 "[ ]" 1
91 1 6 TYR H 1 6 TYR QD 3.068 2.363 3.774 2.838 2.838 2.838 . 0 0 "[ ]" 1
92 1 7 GLU H 1 7 GLU HA 3.413 2.628 4.199 3.002 3.002 3.002 . 0 0 "[ ]" 1
93 1 7 GLU H 1 7 GLU HB3 2.519 . 3.098 2.722 2.722 2.722 . 0 0 "[ ]" 1
94 1 7 GLU H 1 7 GLU HB2 3.586 2.761 4.410 3.719 3.719 3.719 . 0 0 "[ ]" 1
95 1 7 GLU H 1 7 GLU HG2 2.501 . 3.077 2.230 2.230 2.230 . 0 0 "[ ]" 1
96 1 7 GLU HB2 1 7 GLU HG3 1.890 . 2.324 2.301 2.301 2.301 . 0 0 "[ ]" 1
97 1 8 GLY H 1 8 GLY HA3 3.084 2.374 3.793 2.951 2.951 2.951 . 0 0 "[ ]" 1
98 1 8 GLY H 1 8 GLY HA2 2.399 . 2.951 2.683 2.683 2.683 . 0 0 "[ ]" 1
99 1 9 THR H 1 9 THR HA 2.701 2.080 3.323 2.958 2.958 2.958 . 0 0 "[ ]" 1
100 1 9 THR H 1 9 THR HB 2.343 . 2.882 2.691 2.691 2.691 . 0 0 "[ ]" 1
101 1 10 ASN H 1 10 ASN HA 3.323 2.559 4.087 2.882 2.882 2.882 . 0 0 "[ ]" 1
102 1 10 ASN H 1 10 ASN HB3 2.556 . 3.144 2.382 2.382 2.382 . 0 0 "[ ]" 1
103 1 10 ASN H 1 10 ASN HB2 2.278 . 2.802 2.509 2.509 2.509 . 0 0 "[ ]" 1
104 1 11 CYS H 1 11 CYS HB2 2.240 . 2.755 2.575 2.575 2.575 . 0 0 "[ ]" 1
105 1 11 CYS H 1 11 CYS HB3 3.873 2.982 4.764 3.761 3.761 3.761 . 0 0 "[ ]" 1
106 1 12 GLY H 1 12 GLY HA3 3.003 2.312 3.693 2.885 2.885 2.885 . 0 0 "[ ]" 1
107 1 12 GLY H 1 12 GLY HA2 2.277 . 2.801 2.373 2.373 2.373 . 0 0 "[ ]" 1
108 1 13 LYS H 1 13 LYS HB3 2.289 . 2.815 2.339 2.339 2.339 . 0 0 "[ ]" 1
109 1 13 LYS H 1 13 LYS QG 2.583 . 3.177 2.077 2.077 2.077 . 0 0 "[ ]" 1
110 1 14 VAL H 1 14 VAL HA 2.942 2.265 3.618 2.905 2.905 2.905 . 0 0 "[ ]" 1
111 1 14 VAL H 1 14 VAL HB 2.165 . 2.663 2.265 2.265 2.265 . 0 0 "[ ]" 1
112 1 20 SER H 1 20 SER HB3 4.179 3.218 5.141 3.356 3.294 3.418 . 0 0 "[ ]" 1
113 1 15 GLY H 1 15 GLY HA2 2.624 2.020 3.227 2.481 2.481 2.481 . 0 0 "[ ]" 1
114 1 16 LYS H 1 16 LYS HB3 3.856 2.969 4.743 3.826 3.826 3.826 . 0 0 "[ ]" 1
115 1 16 LYS H 1 16 LYS HB2 2.567 . 3.157 2.719 2.719 2.719 . 0 0 "[ ]" 1
116 1 16 LYS H 1 16 LYS HG3 2.840 2.187 3.493 2.849 2.849 2.849 . 0 0 "[ ]" 1
117 1 16 LYS H 1 16 LYS HG2 3.979 3.064 4.894 3.698 3.698 3.698 . 0 0 "[ ]" 1
118 1 17 TYR H 1 17 TYR HB2 2.767 2.131 3.404 2.979 2.979 2.979 . 0 0 "[ ]" 1
119 1 17 TYR H 1 17 TYR HB3 3.738 2.878 4.598 3.922 3.922 3.922 . 0 0 "[ ]" 1
120 1 17 TYR H 1 17 TYR QD 3.109 2.394 3.824 3.024 3.024 3.024 . 0 0 "[ ]" 1
121 1 19 CYS H 1 19 CYS HB3 3.259 2.510 4.009 3.287 3.271 3.303 . 0 0 "[ ]" 1
122 1 20 SER H 1 20 SER HB2 5.069 3.903 6.235 4.028 3.973 4.083 . 0 0 "[ ]" 1
123 1 22 ILE H 1 22 ILE HB 2.832 2.180 3.483 3.289 3.186 3.392 . 0 0 "[ ]" 1
124 1 23 GLY H 1 23 GLY HA2 3.151 2.426 3.875 2.707 2.704 2.709 . 0 0 "[ ]" 1
125 1 23 GLY H 1 23 GLY HA3 2.551 . 3.138 2.890 2.876 2.904 . 0 0 "[ ]" 1
126 1 24 LYS H 1 24 LYS HB2 3.862 2.974 4.750 3.570 3.550 3.589 . 0 0 "[ ]" 1
127 1 24 LYS H 1 24 LYS HB3 2.631 2.026 3.236 2.399 2.337 2.461 . 0 0 "[ ]" 1
128 1 24 LYS H 1 24 LYS QD 3.891 2.996 4.786 3.424 3.366 3.482 . 0 0 "[ ]" 1
129 1 25 TYR H 1 25 TYR QE 5.857 4.510 7.205 5.072 4.595 5.549 . 0 0 "[ ]" 1
130 1 27 VAL H 1 27 VAL HB 2.486 . 3.058 2.706 2.706 2.706 . 0 0 "[ ]" 1
131 1 28 CYS H 1 28 CYS HB2 2.509 . 3.086 2.556 2.556 2.556 . 0 0 "[ ]" 1
132 1 28 CYS H 1 28 CYS HB3 3.655 2.815 4.496 3.701 3.701 3.701 . 0 0 "[ ]" 1
133 1 29 TYR H 1 29 TYR HB3 3.303 2.543 4.063 3.822 3.822 3.822 . 0 0 "[ ]" 1
134 1 29 TYR H 1 29 TYR QD 3.003 2.313 3.694 2.851 2.851 2.851 . 0 0 "[ ]" 1
135 1 30 ASP H 1 30 ASP HA 2.898 2.232 3.565 2.915 2.915 2.915 . 0 0 "[ ]" 1
136 1 30 ASP H 1 30 ASP HB3 2.288 . 2.814 2.443 2.443 2.443 . 0 0 "[ ]" 1
137 1 30 ASP H 1 30 ASP HB2 3.835 2.953 4.716 3.550 3.550 3.550 . 0 0 "[ ]" 1
138 1 31 SER H 1 31 SER HA 3.852 2.966 4.738 2.954 2.954 2.954 0.013 1 0 "[ ]" 1
139 1 31 SER H 1 31 SER HB2 2.859 2.202 3.517 2.644 2.644 2.644 . 0 0 "[ ]" 1
140 1 32 LYS H 1 32 LYS HA 2.922 2.250 3.594 2.832 2.832 2.832 . 0 0 "[ ]" 1
141 1 32 LYS H 1 32 LYS HB2 3.687 2.839 4.535 3.545 3.545 3.545 . 0 0 "[ ]" 1
142 1 32 LYS H 1 32 LYS HB3 2.101 . 2.585 2.221 2.221 2.221 . 0 0 "[ ]" 1
143 1 32 LYS H 1 32 LYS HG2 3.036 2.338 3.734 2.614 2.614 2.614 . 0 0 "[ ]" 1
144 1 32 LYS QD 1 32 LYS HG3 2.901 2.234 3.568 2.207 2.207 2.207 0.027 1 0 "[ ]" 1
145 1 33 ALA H 1 33 ALA HA 2.472 . 3.041 2.847 2.847 2.847 . 0 0 "[ ]" 1
146 1 34 ILE H 1 34 ILE HA 2.399 . 2.950 2.817 2.817 2.817 . 0 0 "[ ]" 1
147 1 34 ILE H 1 34 ILE HB 1.789 . 2.200 2.134 2.134 2.134 . 0 0 "[ ]" 1
148 1 34 ILE H 1 34 ILE QG 2.520 . 3.099 2.259 2.259 2.259 . 0 0 "[ ]" 1
149 1 35 CYS H 1 35 CYS HB3 2.864 2.205 3.523 2.279 2.279 2.279 . 0 0 "[ ]" 1
150 1 35 CYS H 1 35 CYS HB2 2.656 2.045 3.267 2.828 2.828 2.828 . 0 0 "[ ]" 1
151 1 36 ASN H 1 36 ASN HA 3.402 2.620 4.185 2.879 2.879 2.879 . 0 0 "[ ]" 1
152 1 36 ASN H 1 36 ASN QB 2.944 2.267 3.621 2.207 2.207 2.207 0.059 1 0 "[ ]" 1
153 1 36 ASN QB 1 36 ASN HD21 2.580 . 3.173 2.314 2.314 2.314 . 0 0 "[ ]" 1
154 1 38 ASN H 1 38 ASN HB2 1.793 . 2.205 2.017 2.017 2.017 . 0 0 "[ ]" 1
155 1 38 ASN H 1 38 ASN HB3 3.261 2.511 4.011 3.362 3.362 3.362 . 0 0 "[ ]" 1
156 1 38 ASN H 1 38 ASN HD21 2.015 . 2.478 2.217 2.217 2.217 . 0 0 "[ ]" 1
157 1 39 CYS H 1 39 CYS HA 2.557 . 3.145 2.788 2.788 2.788 . 0 0 "[ ]" 1
158 1 39 CYS H 1 39 CYS HB2 2.273 . 2.795 2.355 2.355 2.355 . 0 0 "[ ]" 1
159 1 39 CYS H 1 39 CYS HB3 3.954 3.045 4.863 3.582 3.582 3.582 . 0 0 "[ ]" 1
160 1 40 THR H 1 40 THR HB 3.638 2.801 4.475 3.546 3.546 3.546 . 0 0 "[ ]" 1
161 1 6 TYR H 1 18 CYS H 2.890 2.225 3.555 3.378 3.378 3.378 . 0 0 "[ ]" 1
162 1 7 GLU H 1 8 GLY H 4.616 3.554 5.677 4.512 4.512 4.512 . 0 0 "[ ]" 1
163 1 14 VAL H 1 15 GLY H 4.746 3.655 5.838 4.504 4.504 4.504 . 0 0 "[ ]" 1
164 1 17 TYR H 1 29 TYR H 2.879 2.217 3.541 3.117 3.117 3.117 . 0 0 "[ ]" 1
165 1 24 LYS H 1 26 CYS H 4.045 3.115 4.976 4.457 3.854 5.060 0.084 1 0 "[ ]" 1
166 1 2 ASP H 1 3 GLY H 4.497 3.463 5.531 3.707 3.707 3.707 . 0 0 "[ ]" 1
167 1 22 ILE H 1 25 TYR H 4.113 3.167 5.058 4.627 4.251 5.003 . 0 0 "[ ]" 1
168 1 29 TYR H 1 30 ASP H 3.905 3.007 4.804 4.406 4.406 4.406 . 0 0 "[ ]" 1
169 1 31 SER H 1 32 LYS H 4.883 3.760 6.006 4.408 4.408 4.408 . 0 0 "[ ]" 1
170 1 35 CYS H 1 36 ASN H 3.728 2.871 4.586 2.945 2.945 2.945 . 0 0 "[ ]" 1
171 1 35 CYS H 1 37 LYS H 3.557 2.739 4.376 4.119 4.119 4.119 . 0 0 "[ ]" 1
172 1 35 CYS H 1 39 CYS H 4.037 3.108 4.965 5.200 5.200 5.200 0.235 1 0 "[ ]" 1
173 1 39 CYS H 1 40 THR H 3.121 2.403 3.839 3.153 3.153 3.153 . 0 0 "[ ]" 1
174 1 10 ASN HA 1 11 CYS H 2.917 2.246 3.588 3.386 3.386 3.386 . 0 0 "[ ]" 1
175 1 12 GLY HA3 1 13 LYS H 3.435 2.645 4.225 3.468 3.468 3.468 . 0 0 "[ ]" 1
176 1 12 GLY HA2 1 13 LYS H 3.357 2.585 4.129 3.045 3.045 3.045 . 0 0 "[ ]" 1
177 1 15 GLY HA3 1 16 LYS H 3.140 2.418 3.862 3.113 3.113 3.113 . 0 0 "[ ]" 1
178 1 15 GLY HA2 1 16 LYS H 3.687 2.839 4.535 3.557 3.557 3.557 . 0 0 "[ ]" 1
179 1 21 PRO HA 1 22 ILE H 2.861 2.203 3.519 3.510 3.505 3.515 . 0 0 "[ ]" 1
180 1 23 GLY HA2 1 24 LYS H 3.012 2.319 3.705 3.277 3.054 3.500 . 0 0 "[ ]" 1
181 1 23 GLY HA3 1 24 LYS H 3.364 2.591 4.138 3.317 3.039 3.595 . 0 0 "[ ]" 1
182 1 30 ASP HA 1 31 SER H 2.811 2.164 3.457 3.549 3.549 3.549 0.092 1 0 "[ ]" 1
183 1 32 LYS HA 1 33 ALA H 4.444 3.422 5.466 3.534 3.534 3.534 . 0 0 "[ ]" 1
184 1 33 ALA HA 1 34 ILE H 4.038 3.109 4.966 3.672 3.672 3.672 . 0 0 "[ ]" 1
185 1 9 THR HA 1 11 CYS H 3.860 2.972 4.748 3.642 3.642 3.642 . 0 0 "[ ]" 1
186 1 10 ASN HA 1 12 GLY H 3.132 2.412 3.852 4.079 4.079 4.079 0.226 1 0 "[ ]" 1
187 1 13 LYS HA 1 16 LYS H 3.583 2.759 4.407 3.832 3.832 3.832 . 0 0 "[ ]" 1
188 1 17 TYR H 1 30 ASP HA 3.671 2.826 4.515 3.756 3.756 3.756 . 0 0 "[ ]" 1
189 1 7 GLU HA 1 18 CYS H 3.550 2.733 4.366 3.418 3.418 3.418 . 0 0 "[ ]" 1
190 1 19 CYS H 1 28 CYS HA 3.451 2.657 4.245 3.511 3.498 3.523 . 0 0 "[ ]" 1
191 1 31 SER HA 1 33 ALA H 4.074 3.137 5.011 3.541 3.541 3.541 . 0 0 "[ ]" 1
192 1 31 SER HA 1 34 ILE H 2.984 2.297 3.670 4.067 4.067 4.067 0.397 1 0 "[ ]" 1
193 1 36 ASN HA 1 39 CYS H 4.538 3.495 5.582 4.850 4.850 4.850 . 0 0 "[ ]" 1
194 1 38 ASN HA 1 40 THR H 3.633 2.797 4.468 4.453 4.453 4.453 . 0 0 "[ ]" 1
195 1 7 GLU HB3 1 8 GLY H 4.716 3.632 5.801 4.173 4.173 4.173 . 0 0 "[ ]" 1
196 1 8 GLY H 1 17 TYR HB3 3.711 2.858 4.564 4.930 4.930 4.930 0.366 1 0 "[ ]" 1
197 1 9 THR HB 1 11 CYS H 4.356 3.354 5.358 5.374 5.374 5.374 0.016 1 0 "[ ]" 1
198 1 11 CYS HB2 1 13 LYS H 3.288 2.532 4.044 3.803 3.803 3.803 . 0 0 "[ ]" 1
199 1 14 VAL HB 1 15 GLY H 5.025 3.869 6.180 4.521 4.521 4.521 . 0 0 "[ ]" 1
200 1 17 TYR HB3 1 18 CYS H 2.782 2.142 3.422 2.588 2.588 2.588 . 0 0 "[ ]" 1
201 1 28 CYS HB2 1 29 TYR H 3.971 3.058 4.885 3.729 3.729 3.729 . 0 0 "[ ]" 1
202 1 28 CYS HB3 1 29 TYR H 2.605 2.006 3.204 2.810 2.810 2.810 . 0 0 "[ ]" 1
203 1 30 ASP HB3 1 31 SER H 3.888 2.994 4.782 3.863 3.863 3.863 . 0 0 "[ ]" 1
204 1 30 ASP HB2 1 31 SER H 3.804 2.929 4.679 3.889 3.889 3.889 . 0 0 "[ ]" 1
205 1 31 SER HB3 1 33 ALA H 3.644 2.806 4.482 3.346 3.346 3.346 . 0 0 "[ ]" 1
206 1 32 LYS HB2 1 33 ALA H 4.639 3.572 5.705 4.091 4.091 4.091 . 0 0 "[ ]" 1
207 1 31 SER HB3 1 34 ILE H 3.032 2.335 3.730 2.887 2.887 2.887 . 0 0 "[ ]" 1
208 1 38 ASN HB3 1 39 CYS H 3.310 2.549 4.072 3.595 3.595 3.595 . 0 0 "[ ]" 1
209 1 37 LYS QD 1 39 CYS H 4.249 3.272 5.226 4.219 4.219 4.219 . 0 0 "[ ]" 1
210 1 7 GLU H 1 17 TYR QD 6.316 4.864 7.769 4.596 4.596 4.596 0.267 1 0 "[ ]" 1
211 1 17 TYR QD 1 18 CYS H 4.977 3.832 6.122 4.295 4.295 4.295 . 0 0 "[ ]" 1
212 1 17 TYR H 1 29 TYR QD 5.252 4.044 6.460 5.624 5.624 5.624 . 0 0 "[ ]" 1
213 1 6 TYR QE 1 7 GLU H 5.592 4.306 6.878 5.116 5.116 5.116 . 0 0 "[ ]" 1
214 1 8 GLY H 1 17 TYR QE 4.942 3.806 6.079 5.341 5.341 5.341 . 0 0 "[ ]" 1
215 1 17 TYR QE 1 32 LYS H 3.832 2.951 4.714 3.250 3.250 3.250 . 0 0 "[ ]" 1
216 1 4 LEU H 1 4 LEU HA 2.948 2.270 3.626 2.998 2.998 2.998 . 0 0 "[ ]" 1
217 1 6 TYR H 1 6 TYR HB2 3.980 3.064 4.895 3.882 3.882 3.882 . 0 0 "[ ]" 1
218 1 6 TYR H 1 6 TYR HB3 3.284 2.529 4.039 3.223 3.223 3.223 . 0 0 "[ ]" 1
219 1 6 TYR H 1 6 TYR QE 5.082 3.914 6.252 4.202 4.202 4.202 . 0 0 "[ ]" 1
220 1 10 ASN HB3 1 10 ASN QD 2.572 . 3.164 2.322 2.322 2.322 . 0 0 "[ ]" 1
221 1 10 ASN HB2 1 10 ASN QD 3.887 2.993 4.781 3.320 3.320 3.320 . 0 0 "[ ]" 1
222 1 25 TYR H 1 25 TYR HA 3.170 2.441 3.899 2.955 2.947 2.963 . 0 0 "[ ]" 1
223 1 13 LYS H 1 13 LYS HA 2.581 . 3.175 2.917 2.917 2.917 . 0 0 "[ ]" 1
224 1 13 LYS H 1 13 LYS QD 3.466 2.669 4.263 3.137 3.137 3.137 . 0 0 "[ ]" 1
225 1 16 LYS H 1 16 LYS QD 5.817 4.479 7.155 4.627 4.627 4.627 . 0 0 "[ ]" 1
226 1 18 CYS H 1 18 CYS HA 3.096 2.384 3.808 3.005 3.005 3.005 . 0 0 "[ ]" 1
227 1 18 CYS H 1 18 CYS HB2 2.553 . 3.140 2.578 2.578 2.578 . 0 0 "[ ]" 1
228 1 18 CYS H 1 18 CYS HB3 3.834 2.952 4.716 3.768 3.768 3.768 . 0 0 "[ ]" 1
229 1 19 CYS H 1 19 CYS HB2 3.782 2.912 4.652 3.636 3.635 3.638 . 0 0 "[ ]" 1
230 1 22 ILE H 1 22 ILE HA 3.654 2.814 4.495 2.961 2.954 2.969 . 0 0 "[ ]" 1
231 1 24 LYS H 1 24 LYS HA 2.500 . 3.074 2.832 2.796 2.868 . 0 0 "[ ]" 1
232 1 24 LYS H 1 24 LYS QG 2.328 . 2.863 2.163 2.082 2.244 . 0 0 "[ ]" 1
233 1 25 TYR QB 1 25 TYR QD 2.435 . 2.994 2.174 2.166 2.181 . 0 0 "[ ]" 1
234 1 26 CYS H 1 26 CYS HB3 3.764 2.898 4.630 3.542 3.507 3.576 . 0 0 "[ ]" 1
235 1 28 CYS H 1 28 CYS HA 3.205 2.468 3.943 3.003 3.003 3.003 . 0 0 "[ ]" 1
236 1 29 TYR H 1 29 TYR HB2 2.797 2.154 3.440 2.724 2.724 2.724 . 0 0 "[ ]" 1
237 1 29 TYR H 1 29 TYR QE 4.841 3.727 5.954 4.986 4.986 4.986 . 0 0 "[ ]" 1
238 1 31 SER H 1 31 SER HB3 4.307 3.316 5.298 3.582 3.582 3.582 . 0 0 "[ ]" 1
239 1 32 LYS H 1 32 LYS QD 6.266 4.825 7.707 4.394 4.394 4.394 0.431 1 0 "[ ]" 1
240 1 37 LYS H 1 37 LYS QD 5.012 3.859 6.165 4.252 4.252 4.252 . 0 0 "[ ]" 1
241 1 38 ASN H 1 38 ASN HA 2.382 . 2.930 2.770 2.770 2.770 . 0 0 "[ ]" 1
242 1 38 ASN HB2 1 38 ASN HD21 2.187 . 2.690 2.220 2.220 2.220 . 0 0 "[ ]" 1
243 1 5 CYS HA 1 19 CYS HA 2.701 2.080 3.322 2.373 2.332 2.415 . 0 0 "[ ]" 1
244 1 7 GLU HA 1 17 TYR HA 2.924 2.252 3.597 2.973 2.973 2.973 . 0 0 "[ ]" 1
245 1 18 CYS HA 1 28 CYS HA 1.992 . 2.450 1.989 1.989 1.989 . 0 0 "[ ]" 1
246 1 9 THR HA 1 13 LYS HB3 4.298 3.309 5.286 4.684 4.684 4.684 . 0 0 "[ ]" 1
247 1 11 CYS HA 1 12 GLY HA3 3.109 2.394 3.825 4.287 4.287 4.287 0.462 1 0 "[ ]" 1
248 1 20 SER HB3 1 26 CYS HA 3.010 2.318 3.702 2.060 1.899 2.221 0.419 2 0 "[ ]" 1
249 1 3 GLY QA 1 21 PRO QB 5.019 3.865 6.173 4.932 3.155 6.708 0.709 1 2 [+-] 1
250 1 16 LYS HB3 1 30 ASP HA 1.794 . 2.207 2.005 2.005 2.005 . 0 0 "[ ]" 1
251 1 17 TYR HB2 1 32 LYS HA 2.403 . 2.956 2.752 2.752 2.752 . 0 0 "[ ]" 1
252 1 33 ALA HA 1 36 ASN QB 3.031 2.334 3.728 3.061 3.061 3.061 . 0 0 "[ ]" 1
253 1 34 ILE HA 1 37 LYS QB 2.374 . 2.919 2.253 2.253 2.253 . 0 0 "[ ]" 1
254 1 9 THR HA 1 13 LYS QG 2.754 2.121 3.388 2.344 2.344 2.344 . 0 0 "[ ]" 1
255 1 20 SER HA 1 21 PRO HD3 2.089 . 2.570 2.383 2.212 2.555 . 0 0 "[ ]" 1
256 1 5 CYS HA 1 6 TYR QD 4.262 3.282 5.242 3.477 3.477 3.477 . 0 0 "[ ]" 1
257 1 7 GLU HA 1 17 TYR QD 3.229 2.486 3.971 2.610 2.610 2.610 . 0 0 "[ ]" 1
258 1 17 TYR QD 1 32 LYS HA 2.854 2.197 3.510 2.503 2.503 2.503 . 0 0 "[ ]" 1
259 1 18 CYS HA 1 29 TYR QD 4.578 3.525 5.630 4.328 4.328 4.328 . 0 0 "[ ]" 1
260 1 28 CYS HA 1 29 TYR QD 2.996 2.307 3.685 2.901 2.901 2.901 . 0 0 "[ ]" 1
261 1 2 ASP HA 1 2 ASP HB3 2.889 2.225 3.554 2.600 2.600 2.600 . 0 0 "[ ]" 1
262 1 4 LEU HA 1 4 LEU HB3 2.225 . 2.737 2.411 2.411 2.411 . 0 0 "[ ]" 1
263 1 5 CYS HA 1 5 CYS HB2 2.780 2.141 3.419 2.540 2.540 2.540 . 0 0 "[ ]" 1
264 1 6 TYR HA 1 6 TYR HB2 2.343 . 2.882 2.476 2.476 2.476 . 0 0 "[ ]" 1
265 1 6 TYR HA 1 6 TYR HB3 2.370 . 2.915 2.460 2.460 2.460 . 0 0 "[ ]" 1
266 1 6 TYR HA 1 6 TYR QD 4.154 3.198 5.109 3.736 3.736 3.736 . 0 0 "[ ]" 1
267 1 6 TYR HB2 1 6 TYR QD 2.531 . 3.113 2.445 2.445 2.445 . 0 0 "[ ]" 1
268 1 6 TYR HB3 1 6 TYR QD 2.468 . 3.035 2.363 2.363 2.363 . 0 0 "[ ]" 1
269 1 6 TYR HB2 1 6 TYR QE 4.513 3.475 5.551 4.457 4.457 4.457 . 0 0 "[ ]" 1
270 1 6 TYR HB3 1 6 TYR QE 5.144 3.961 6.327 4.436 4.436 4.436 . 0 0 "[ ]" 1
271 1 7 GLU HA 1 7 GLU HB3 2.535 . 3.118 2.579 2.579 2.579 . 0 0 "[ ]" 1
272 1 7 GLU HA 1 7 GLU HB2 2.366 . 2.911 2.372 2.372 2.372 . 0 0 "[ ]" 1
273 1 7 GLU HA 1 7 GLU HG2 4.184 3.222 5.147 3.734 3.734 3.734 . 0 0 "[ ]" 1
274 1 7 GLU HA 1 7 GLU HG3 3.590 2.764 4.416 3.731 3.731 3.731 . 0 0 "[ ]" 1
275 1 7 GLU HB3 1 7 GLU HG2 2.638 2.031 3.244 2.605 2.605 2.605 . 0 0 "[ ]" 1
276 1 7 GLU HB3 1 7 GLU HG3 2.960 2.280 3.641 2.997 2.997 2.997 . 0 0 "[ ]" 1
277 1 7 GLU HB2 1 7 GLU HG2 2.901 2.234 3.568 3.016 3.016 3.016 . 0 0 "[ ]" 1
278 1 10 ASN HA 1 10 ASN HB2 2.244 . 2.760 2.406 2.406 2.406 . 0 0 "[ ]" 1
279 1 11 CYS HA 1 11 CYS HB2 3.174 2.444 3.904 3.010 3.010 3.010 . 0 0 "[ ]" 1
280 1 11 CYS HA 1 11 CYS HB3 2.718 2.093 3.343 2.620 2.620 2.620 . 0 0 "[ ]" 1
281 1 13 LYS HA 1 13 LYS HB2 2.351 . 2.891 2.367 2.367 2.367 . 0 0 "[ ]" 1
282 1 13 LYS HA 1 13 LYS HB3 2.175 . 2.675 2.472 2.472 2.472 . 0 0 "[ ]" 1
283 1 13 LYS HA 1 13 LYS HG3 3.458 2.663 4.254 3.765 3.765 3.765 . 0 0 "[ ]" 1
284 1 14 VAL HA 1 14 VAL HB 2.799 2.156 3.443 3.042 3.042 3.042 . 0 0 "[ ]" 1
285 1 16 LYS HA 1 16 LYS HB3 2.110 . 2.595 2.403 2.403 2.403 . 0 0 "[ ]" 1
286 1 16 LYS HA 1 16 LYS HB2 2.664 2.052 3.277 3.016 3.016 3.016 . 0 0 "[ ]" 1
287 1 17 TYR HA 1 17 TYR HB2 3.324 2.559 4.088 3.044 3.044 3.044 . 0 0 "[ ]" 1
288 1 17 TYR HA 1 17 TYR HB3 2.075 . 2.552 2.344 2.344 2.344 . 0 0 "[ ]" 1
289 1 17 TYR HA 1 17 TYR QD 2.973 2.289 3.656 2.756 2.756 2.756 . 0 0 "[ ]" 1
290 1 17 TYR HB2 1 17 TYR QD 2.933 2.258 3.607 2.421 2.421 2.421 . 0 0 "[ ]" 1
291 1 17 TYR HB3 1 17 TYR QD 2.463 . 3.029 2.446 2.446 2.446 . 0 0 "[ ]" 1
292 1 17 TYR HB3 1 17 TYR QE 4.744 3.653 5.835 4.448 4.448 4.448 . 0 0 "[ ]" 1
293 1 18 CYS HA 1 18 CYS HB2 3.292 2.535 4.049 3.039 3.039 3.039 . 0 0 "[ ]" 1
294 1 18 CYS HA 1 18 CYS HB3 2.649 2.040 3.258 2.538 2.538 2.538 . 0 0 "[ ]" 1
295 1 19 CYS HA 1 19 CYS HB3 2.331 . 2.867 2.363 2.362 2.363 . 0 0 "[ ]" 1
296 1 19 CYS HA 1 19 CYS HB2 2.843 2.189 3.497 2.621 2.619 2.622 . 0 0 "[ ]" 1
297 1 20 SER HA 1 20 SER HB2 2.834 2.182 3.486 2.435 2.426 2.444 . 0 0 "[ ]" 1
298 1 20 SER HA 1 20 SER HB3 2.533 . 3.116 2.516 2.505 2.527 . 0 0 "[ ]" 1
299 1 21 PRO HA 1 21 PRO QB 2.331 2.256 2.868 2.204 2.204 2.205 0.053 2 0 "[ ]" 1
300 1 21 PRO QB 1 21 PRO HG2 3.035 2.337 3.344 2.227 2.219 2.236 0.118 2 0 "[ ]" 1
301 1 21 PRO QB 1 21 PRO HG3 2.308 . 2.839 2.171 2.168 2.173 . 0 0 "[ ]" 1
302 1 21 PRO HD2 1 21 PRO HG2 2.119 . 2.606 2.274 2.263 2.286 . 0 0 "[ ]" 1
303 1 21 PRO HD2 1 21 PRO HG3 3.280 2.526 4.034 2.754 2.729 2.778 . 0 0 "[ ]" 1
304 1 21 PRO HD3 1 21 PRO HG3 2.322 . 2.856 2.283 2.274 2.293 . 0 0 "[ ]" 1
305 1 22 ILE HA 1 22 ILE HB 2.709 2.086 3.332 2.454 2.417 2.491 . 0 0 "[ ]" 1
306 1 22 ILE HA 1 22 ILE QG 3.246 2.499 3.992 2.412 2.340 2.483 0.159 2 0 "[ ]" 1
307 1 24 LYS HA 1 24 LYS HB2 2.290 . 2.817 2.438 2.431 2.445 . 0 0 "[ ]" 1
308 1 24 LYS HA 1 24 LYS HB3 2.320 . 2.854 2.492 2.492 2.493 . 0 0 "[ ]" 1
309 1 25 TYR HA 1 25 TYR QB 2.584 . 3.178 2.434 2.411 2.458 . 0 0 "[ ]" 1
310 1 25 TYR HA 1 25 TYR QD 3.151 2.426 3.875 2.434 2.209 2.660 0.217 2 0 "[ ]" 1
311 1 25 TYR HA 1 25 TYR QE 4.857 3.740 5.973 4.367 4.230 4.503 . 0 0 "[ ]" 1
312 1 26 CYS HA 1 26 CYS HB3 3.457 2.662 4.252 3.032 3.020 3.043 . 0 0 "[ ]" 1
313 1 26 CYS HA 1 26 CYS HB2 2.736 2.107 3.366 2.517 2.484 2.550 . 0 0 "[ ]" 1
314 1 27 VAL HA 1 27 VAL HB 3.050 2.348 3.751 3.019 3.019 3.019 . 0 0 "[ ]" 1
315 1 28 CYS HA 1 28 CYS HB2 2.966 2.284 3.649 3.027 3.027 3.027 . 0 0 "[ ]" 1
316 1 28 CYS HA 1 28 CYS HB3 2.620 2.018 3.223 2.429 2.429 2.429 . 0 0 "[ ]" 1
317 1 29 TYR HA 1 29 TYR HB3 2.205 . 2.713 2.438 2.438 2.438 . 0 0 "[ ]" 1
318 1 29 TYR HA 1 29 TYR HB2 2.690 2.071 3.309 2.998 2.998 2.998 . 0 0 "[ ]" 1
319 1 29 TYR HA 1 29 TYR QD 3.349 2.579 4.119 2.982 2.982 2.982 . 0 0 "[ ]" 1
320 1 29 TYR HB3 1 29 TYR QD 2.515 . 3.094 2.353 2.353 2.353 . 0 0 "[ ]" 1
321 1 29 TYR HB2 1 29 TYR QD 2.453 . 3.017 2.389 2.389 2.389 . 0 0 "[ ]" 1
322 1 30 ASP HA 1 30 ASP HB3 2.459 . 3.025 2.505 2.505 2.505 . 0 0 "[ ]" 1
323 1 30 ASP HA 1 30 ASP HB2 2.044 . 2.514 2.386 2.386 2.386 . 0 0 "[ ]" 1
324 1 31 SER HA 1 31 SER HB3 2.229 . 2.742 2.339 2.339 2.339 . 0 0 "[ ]" 1
325 1 31 SER HA 1 31 SER HB2 2.606 2.007 3.206 2.980 2.980 2.980 . 0 0 "[ ]" 1
326 1 32 LYS HA 1 32 LYS HB2 2.676 2.060 3.291 2.428 2.428 2.428 . 0 0 "[ ]" 1
327 1 32 LYS HA 1 32 LYS HB3 2.876 2.214 3.537 2.616 2.616 2.616 . 0 0 "[ ]" 1
328 1 32 LYS HA 1 32 LYS HG2 3.839 2.956 4.721 3.941 3.941 3.941 . 0 0 "[ ]" 1
329 1 32 LYS HA 1 32 LYS HG3 3.548 2.732 4.364 3.657 3.657 3.657 . 0 0 "[ ]" 1
330 1 34 ILE HA 1 34 ILE HB 2.539 . 3.123 2.982 2.982 2.982 . 0 0 "[ ]" 1
331 1 34 ILE HA 1 34 ILE QG 2.438 . 2.999 2.193 2.193 2.193 . 0 0 "[ ]" 1
332 1 36 ASN HA 1 36 ASN QB 2.834 2.182 3.486 2.386 2.386 2.386 . 0 0 "[ ]" 1
333 1 37 LYS HA 1 37 LYS QB 2.688 2.070 3.306 2.404 2.404 2.404 . 0 0 "[ ]" 1
334 1 37 LYS HA 1 37 LYS QD 3.416 2.631 4.202 3.062 3.062 3.062 . 0 0 "[ ]" 1
335 1 37 LYS HA 1 37 LYS QE 6.213 4.784 7.641 4.734 4.734 4.734 0.050 1 0 "[ ]" 1
336 1 38 ASN HA 1 38 ASN HB2 2.540 . 3.124 2.944 2.944 2.944 . 0 0 "[ ]" 1
337 1 38 ASN HA 1 38 ASN HB3 2.248 . 2.765 2.574 2.574 2.574 . 0 0 "[ ]" 1
338 1 39 CYS HA 1 39 CYS HB3 2.537 . 3.120 2.548 2.548 2.548 . 0 0 "[ ]" 1
339 1 31 SER H 1 33 ALA MB 6.620 5.097 8.142 5.448 5.448 5.448 . 0 0 "[ ]" 1
340 1 33 ALA MB 1 34 ILE H 2.714 2.090 3.338 2.367 2.367 2.367 . 0 0 "[ ]" 1
341 1 9 THR MG 1 10 ASN H 5.024 3.868 6.180 4.215 4.215 4.215 . 0 0 "[ ]" 1
342 1 14 VAL MG2 1 15 GLY H 5.823 4.484 7.162 4.228 4.228 4.228 0.255 1 0 "[ ]" 1
343 1 14 VAL MG1 1 15 GLY H 3.986 3.069 4.903 3.209 3.209 3.209 . 0 0 "[ ]" 1
344 1 22 ILE MG 1 23 GLY H 3.076 2.368 3.783 1.860 1.857 1.863 0.511 1 2 [+-] 1
345 1 27 VAL QG 1 28 CYS H 3.531 2.719 4.343 2.807 2.807 2.807 . 0 0 "[ ]" 1
346 1 27 VAL QG 1 39 CYS H 5.479 4.219 6.739 4.048 4.048 4.048 0.171 1 0 "[ ]" 1
347 1 30 ASP H 1 34 ILE MD 4.247 3.270 5.224 3.891 3.891 3.891 . 0 0 "[ ]" 1
348 1 31 SER H 1 34 ILE MD 3.326 2.561 4.091 2.840 2.840 2.840 . 0 0 "[ ]" 1
349 1 34 ILE MD 1 35 CYS H 5.177 3.986 6.368 4.710 4.710 4.710 . 0 0 "[ ]" 1
350 1 34 ILE MD 1 38 ASN H 4.926 3.793 6.059 5.192 5.192 5.192 . 0 0 "[ ]" 1
351 1 29 TYR QE 1 34 ILE MD 5.548 4.272 6.824 4.434 4.434 4.434 . 0 0 "[ ]" 1
352 1 4 LEU H 1 4 LEU MD1 4.388 3.379 5.397 3.706 3.706 3.706 . 0 0 "[ ]" 1
353 1 9 THR H 1 9 THR MG 4.882 3.759 6.005 3.917 3.917 3.917 . 0 0 "[ ]" 1
354 1 14 VAL H 1 14 VAL MG2 3.078 2.370 3.786 2.337 2.337 2.337 0.033 1 0 "[ ]" 1
355 1 14 VAL H 1 14 VAL MG1 4.707 3.624 5.790 3.707 3.707 3.707 . 0 0 "[ ]" 1
356 1 22 ILE H 1 22 ILE MG 3.253 2.505 4.001 2.099 2.047 2.151 0.457 1 0 "[ ]" 1
357 1 33 ALA H 1 33 ALA MB 2.621 2.018 3.224 2.129 2.129 2.129 . 0 0 "[ ]" 1
358 1 34 ILE H 1 34 ILE MD 4.342 3.343 5.340 3.554 3.554 3.554 . 0 0 "[ ]" 1
359 1 40 THR H 1 40 THR MG 3.896 3.000 4.793 2.552 2.552 2.552 0.449 1 0 "[ ]" 1
360 1 19 CYS H 1 27 VAL QG 5.092 4.253 6.263 4.295 4.291 4.300 . 0 0 "[ ]" 1
361 1 34 ILE MG 1 35 CYS H 4.364 3.360 5.367 3.350 3.350 3.350 0.010 1 0 "[ ]" 1
362 1 34 ILE H 1 34 ILE MG 4.024 3.099 4.950 3.641 3.641 3.641 . 0 0 "[ ]" 1
363 1 4 LEU MD1 1 21 PRO HA 4.292 3.305 5.279 4.138 3.033 5.243 0.272 1 0 "[ ]" 1
364 1 4 LEU MD1 1 21 PRO QB 4.254 3.276 5.233 3.734 3.233 4.234 0.042 1 0 "[ ]" 1
365 1 39 CYS HB2 1 40 THR MG 3.893 2.998 4.788 3.399 3.399 3.399 . 0 0 "[ ]" 1
366 1 22 ILE MG 1 25 TYR QD 5.221 4.021 6.422 5.133 3.273 6.993 0.747 1 2 [+-] 1
367 1 27 VAL QG 1 29 TYR QD 6.873 5.293 8.454 3.460 3.460 3.460 1.832 1 2 [+*] 1
368 1 29 TYR QD 1 34 ILE MD 4.562 3.513 5.612 3.341 3.341 3.341 0.172 1 0 "[ ]" 1
369 1 27 VAL QG 1 29 TYR QE 6.689 5.151 8.228 1.877 1.877 1.877 3.274 1 2 [+*] 1
370 1 4 LEU HA 1 4 LEU MD2 3.237 2.493 3.982 2.453 2.453 2.453 0.040 1 0 "[ ]" 1
371 1 9 THR HA 1 9 THR MG 3.257 2.508 4.007 2.335 2.335 2.335 0.174 1 0 "[ ]" 1
372 1 14 VAL HA 1 14 VAL MG2 2.984 2.298 3.670 2.378 2.378 2.378 . 0 0 "[ ]" 1
373 1 14 VAL HA 1 14 VAL MG1 3.266 2.515 4.018 2.481 2.481 2.481 0.034 1 0 "[ ]" 1
374 1 22 ILE HA 1 22 ILE MG 3.368 2.593 4.142 3.226 3.225 3.226 . 0 0 "[ ]" 1
375 1 22 ILE HA 1 22 ILE MD 5.373 4.137 6.608 3.745 3.685 3.805 0.452 2 0 "[ ]" 1
376 1 27 VAL HA 1 27 VAL QG 2.775 2.261 3.413 2.095 2.095 2.095 0.165 1 0 "[ ]" 1
377 1 33 ALA HA 1 33 ALA MB 2.848 2.193 3.503 2.173 2.173 2.173 0.019 1 0 "[ ]" 1
378 1 34 ILE HA 1 34 ILE MG 3.100 2.387 3.813 2.563 2.563 2.563 . 0 0 "[ ]" 1
379 1 34 ILE HA 1 34 ILE MD 3.670 2.826 4.514 3.665 3.665 3.665 . 0 0 "[ ]" 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 26
_Distance_constraint_stats_list.Viol_count 10
_Distance_constraint_stats_list.Viol_total 3.628
_Distance_constraint_stats_list.Viol_max 0.482
_Distance_constraint_stats_list.Viol_rms 0.0998
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0349
_Distance_constraint_stats_list.Viol_average_violations_only 0.1814
_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 5 CYS 0.000 0.000 . 0 "[ ]"
1 9 THR 0.000 0.000 . 0 "[ ]"
1 11 CYS 0.154 0.079 2 0 "[ ]"
1 12 GLY 0.000 0.000 . 0 "[ ]"
1 13 LYS 0.298 0.149 1 0 "[ ]"
1 15 GLY 0.000 0.000 . 0 "[ ]"
1 16 LYS 0.298 0.149 1 0 "[ ]"
1 17 TYR 0.000 0.000 . 0 "[ ]"
1 18 CYS 0.275 0.137 1 0 "[ ]"
1 19 CYS 0.000 0.000 . 0 "[ ]"
1 21 PRO 0.000 0.000 . 0 "[ ]"
1 22 ILE 0.000 0.000 . 0 "[ ]"
1 23 GLY 0.000 0.000 . 0 "[ ]"
1 25 TYR 0.000 0.000 . 0 "[ ]"
1 26 CYS 0.154 0.079 2 0 "[ ]"
1 28 CYS 0.275 0.137 1 0 "[ ]"
1 29 TYR 0.000 0.000 . 0 "[ ]"
1 30 ASP 0.000 0.000 . 0 "[ ]"
1 31 SER 0.000 0.000 . 0 "[ ]"
1 32 LYS 0.000 0.000 . 0 "[ ]"
1 33 ALA 0.000 0.000 . 0 "[ ]"
1 34 ILE 0.964 0.482 1 0 "[ ]"
1 35 CYS 0.000 0.000 . 0 "[ ]"
1 36 ASN 0.000 0.000 . 0 "[ ]"
1 38 ASN 0.964 0.482 1 0 "[ ]"
1 39 CYS 0.124 0.062 1 0 "[ ]"
1 40 THR 0.124 0.062 1 0 "[ ]"
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 23 GLY H 1 25 TYR H 4.200 . 5.000 3.569 3.068 4.070 . 0 0 "[ ]" 2
2 1 32 LYS H 1 35 CYS H 4.200 3.400 5.000 4.979 4.979 4.979 . 0 0 "[ ]" 2
3 1 11 CYS HA 1 12 GLY H 3.000 . 3.500 2.948 2.948 2.948 . 0 0 "[ ]" 2
4 1 39 CYS HA 1 40 THR H 3.000 . 3.500 3.562 3.562 3.562 0.062 1 0 "[ ]" 2
5 1 33 ALA HA 1 35 CYS H 4.200 3.600 4.800 4.131 4.131 4.131 . 0 0 "[ ]" 2
6 1 13 LYS HB3 1 16 LYS H 4.200 . 5.000 5.149 5.149 5.149 0.149 1 0 "[ ]" 2
7 1 21 PRO QB 1 22 ILE H 4.200 . 4.500 3.148 2.991 3.304 . 0 0 "[ ]" 2
8 1 34 ILE H 1 38 ASN HB2 4.200 . 5.000 5.482 5.482 5.482 0.482 1 0 "[ ]" 2
9 1 33 ALA MB 1 35 CYS H 4.200 . 6.000 4.216 4.216 4.216 . 0 0 "[ ]" 2
10 1 31 SER QB 1 35 CYS H 4.200 2.400 5.000 3.845 3.845 3.845 . 0 0 "[ ]" 2
11 1 9 THR MG 1 12 GLY H 4.200 . 6.000 3.246 3.246 3.246 . 0 0 "[ ]" 2
12 1 30 ASP H 1 34 ILE MG 4.200 . 6.000 4.240 4.240 4.240 . 0 0 "[ ]" 2
13 1 31 SER H 1 34 ILE MG 4.200 . 6.000 3.908 3.908 3.908 . 0 0 "[ ]" 2
14 1 32 LYS QG 1 33 ALA H 4.200 . 5.000 2.291 2.291 2.291 . 0 0 "[ ]" 2
15 1 5 CYS QB 1 19 CYS HA 4.200 . 5.000 3.856 3.818 3.894 . 0 0 "[ ]" 2
16 1 36 ASN HA 1 39 CYS QB 4.200 2.500 4.400 3.661 3.661 3.661 . 0 0 "[ ]" 2
17 1 15 GLY QA 1 16 LYS QG 4.200 . 5.000 3.079 3.079 3.079 . 0 0 "[ ]" 2
18 1 5 CYS HB3 1 35 CYS HB3 4.200 . 5.000 4.494 4.494 4.494 . 0 0 "[ ]" 2
19 1 5 CYS HB2 1 35 CYS HB3 4.200 . 5.000 4.061 4.061 4.061 . 0 0 "[ ]" 2
20 1 11 CYS HB3 1 26 CYS HB2 4.200 . 5.000 5.077 5.075 5.079 0.079 2 0 "[ ]" 2
21 1 18 CYS HB3 1 28 CYS HB3 4.200 . 5.000 4.452 4.452 4.452 . 0 0 "[ ]" 2
22 1 18 CYS HB3 1 28 CYS HB2 4.200 . 5.000 5.137 5.137 5.137 0.137 1 0 "[ ]" 2
23 1 19 CYS HB2 1 39 CYS HB2 3.300 . 3.500 3.348 3.322 3.374 . 0 0 "[ ]" 2
24 1 29 TYR QD 1 34 ILE HB 3.000 . 5.000 3.934 3.934 3.934 . 0 0 "[ ]" 2
25 1 17 TYR QE 1 32 LYS HB3 4.200 . 6.000 2.853 2.853 2.853 . 0 0 "[ ]" 2
26 1 17 TYR QE 1 32 LYS QG 4.200 . 5.400 4.401 4.401 4.401 . 0 0 "[ ]" 2
stop_
save_
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