NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
369338 |
1bbg   |
4211 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1bbg
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 378
_Distance_constraint_stats_list.Viol_count 27
_Distance_constraint_stats_list.Viol_total 10.343
_Distance_constraint_stats_list.Viol_max 3.847
_Distance_constraint_stats_list.Viol_rms 0.2310
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0274
_Distance_constraint_stats_list.Viol_average_violations_only 0.3831
_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 0.000 0.000 . 0 "[ ]"
1 4 LEU 0.019 0.019 1 0 "[ ]"
1 5 CYS 0.000 0.000 . 0 "[ ]"
1 6 TYR 0.000 0.000 . 0 "[ ]"
1 7 GLU 0.225 0.225 1 0 "[ ]"
1 8 GLY 0.000 0.000 . 0 "[ ]"
1 9 THR 0.023 0.023 1 0 "[ ]"
1 10 ASN 0.023 0.023 1 0 "[ ]"
1 11 CYS 0.446 0.446 1 0 "[ ]"
1 12 GLY 0.446 0.446 1 0 "[ ]"
1 13 LYS 0.171 0.171 1 0 "[ ]"
1 14 VAL 0.503 0.332 1 0 "[ ]"
1 15 GLY 0.332 0.332 1 0 "[ ]"
1 16 LYS 0.000 0.000 . 0 "[ ]"
1 17 TYR 0.225 0.225 1 0 "[ ]"
1 18 CYS 0.000 0.000 . 0 "[ ]"
1 19 CYS 0.159 0.159 1 0 "[ ]"
1 20 SER 0.000 0.000 . 0 "[ ]"
1 21 PRO 0.000 0.000 . 0 "[ ]"
1 22 ILE 1.154 0.593 1 1 [+]
1 23 GLY 0.193 0.168 1 0 "[ ]"
1 24 LYS 0.000 0.000 . 0 "[ ]"
1 25 TYR 0.593 0.593 1 1 [+]
1 26 CYS 0.000 0.000 . 0 "[ ]"
1 27 VAL 6.154 3.847 1 1 [+]
1 28 CYS 0.000 0.000 . 0 "[ ]"
1 29 TYR 6.504 3.847 1 1 [+]
1 30 ASP 0.169 0.088 1 0 "[ ]"
1 31 SER 0.180 0.081 1 0 "[ ]"
1 32 LYS 0.304 0.285 1 0 "[ ]"
1 33 ALA 0.019 0.019 1 0 "[ ]"
1 34 ILE 0.862 0.687 1 1 [+]
1 35 CYS 0.000 0.000 . 0 "[ ]"
1 36 ASN 0.000 0.000 . 0 "[ ]"
1 37 LYS 0.075 0.075 1 0 "[ ]"
1 38 ASN 0.075 0.075 1 0 "[ ]"
1 39 CYS 0.000 0.000 . 0 "[ ]"
1 40 THR 0.441 0.441 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 8 GLY H 1 9 THR H 3.873 2.982 4.764 4.106 4.106 4.106 . 0 0 "[ ]" 1
2 1 16 LYS H 1 17 TYR H 4.138 3.186 5.090 3.999 3.999 3.999 . 0 0 "[ ]" 1
3 1 9 THR H 1 10 ASN H 1.989 . 2.446 2.073 2.073 2.073 . 0 0 "[ ]" 1
4 1 10 ASN H 1 11 CYS H 2.490 . 3.063 2.680 2.680 2.680 . 0 0 "[ ]" 1
5 1 11 CYS H 1 12 GLY H 2.195 . 2.700 2.281 2.281 2.281 . 0 0 "[ ]" 1
6 1 11 CYS H 1 13 LYS H 2.628 2.023 3.232 2.618 2.618 2.618 . 0 0 "[ ]" 1
7 1 12 GLY H 1 13 LYS H 2.316 . 2.848 2.510 2.510 2.510 . 0 0 "[ ]" 1
8 1 13 LYS H 1 14 VAL H 3.146 2.423 3.870 3.393 3.393 3.393 . 0 0 "[ ]" 1
9 1 15 GLY H 1 16 LYS H 2.914 2.244 3.585 2.760 2.760 2.760 . 0 0 "[ ]" 1
10 1 19 CYS H 1 27 VAL H 3.007 2.315 3.698 2.747 2.747 2.747 . 0 0 "[ ]" 1
11 1 23 GLY H 1 24 LYS H 2.278 . 2.802 2.425 2.425 2.425 . 0 0 "[ ]" 1
12 1 30 ASP H 1 31 SER H 2.786 2.145 3.426 2.471 2.471 2.471 . 0 0 "[ ]" 1
13 1 31 SER H 1 34 ILE H 3.297 2.539 4.055 3.832 3.832 3.832 . 0 0 "[ ]" 1
14 1 32 LYS H 1 33 ALA H 2.681 2.064 3.297 2.861 2.861 2.861 . 0 0 "[ ]" 1
15 1 33 ALA H 1 34 ILE H 2.543 . 3.128 2.778 2.778 2.778 . 0 0 "[ ]" 1
16 1 34 ILE H 1 35 CYS H 2.288 . 2.814 2.520 2.520 2.520 . 0 0 "[ ]" 1
17 1 36 ASN H 1 37 LYS H 3.274 2.521 4.027 2.908 2.908 2.908 . 0 0 "[ ]" 1
18 1 38 ASN H 1 39 CYS H 2.228 . 2.741 2.597 2.597 2.597 . 0 0 "[ ]" 1
19 1 3 GLY QA 1 4 LEU H 2.698 2.077 3.318 2.270 2.270 2.270 . 0 0 "[ ]" 1
20 1 4 LEU HA 1 5 CYS H 3.175 2.445 3.906 2.674 2.674 2.674 . 0 0 "[ ]" 1
21 1 5 CYS HA 1 6 TYR H 2.252 . 2.770 2.266 2.266 2.266 . 0 0 "[ ]" 1
22 1 6 TYR HA 1 7 GLU H 2.477 . 3.047 2.505 2.505 2.505 . 0 0 "[ ]" 1
23 1 7 GLU HA 1 8 GLY H 2.174 . 2.674 2.209 2.209 2.209 . 0 0 "[ ]" 1
24 1 9 THR HA 1 10 ASN H 4.179 3.218 5.140 3.195 3.195 3.195 0.023 1 0 "[ ]" 1
25 1 13 LYS HA 1 14 VAL H 2.424 . 2.982 2.561 2.561 2.561 . 0 0 "[ ]" 1
26 1 14 VAL HA 1 15 GLY H 2.161 . 2.658 2.258 2.258 2.258 . 0 0 "[ ]" 1
27 1 16 LYS HA 1 17 TYR H 3.750 2.888 4.613 3.269 3.269 3.269 . 0 0 "[ ]" 1
28 1 17 TYR HA 1 18 CYS H 3.096 2.384 3.808 2.679 2.679 2.679 . 0 0 "[ ]" 1
29 1 18 CYS HA 1 19 CYS H 2.318 . 2.852 2.371 2.371 2.371 . 0 0 "[ ]" 1
30 1 19 CYS HA 1 20 SER H 2.683 2.066 3.300 2.215 2.215 2.215 . 0 0 "[ ]" 1
31 1 22 ILE HA 1 23 GLY H 2.375 . 2.922 3.089 3.089 3.089 0.168 1 0 "[ ]" 1
32 1 26 CYS HA 1 27 VAL H 2.808 2.162 3.454 2.634 2.634 2.634 . 0 0 "[ ]" 1
33 1 28 CYS HA 1 29 TYR H 2.337 . 2.874 2.337 2.337 2.337 . 0 0 "[ ]" 1
34 1 29 TYR HA 1 30 ASP H 3.277 2.523 4.030 2.523 2.523 2.523 0.000 1 0 "[ ]" 1
35 1 31 SER HA 1 32 LYS H 2.804 2.159 3.449 2.413 2.413 2.413 . 0 0 "[ ]" 1
36 1 34 ILE HA 1 35 CYS H 3.076 2.369 3.784 3.352 3.352 3.352 . 0 0 "[ ]" 1
37 1 32 LYS HA 1 36 ASN H 4.161 3.204 5.117 4.686 4.686 4.686 . 0 0 "[ ]" 1
38 1 36 ASN HA 1 37 LYS H 3.329 2.563 4.095 3.564 3.564 3.564 . 0 0 "[ ]" 1
39 1 37 LYS HA 1 38 ASN H 2.787 2.146 3.428 3.502 3.502 3.502 0.075 1 0 "[ ]" 1
40 1 38 ASN HA 1 39 CYS H 3.217 2.477 3.957 3.481 3.481 3.481 . 0 0 "[ ]" 1
41 1 6 TYR H 1 19 CYS HA 3.468 2.670 4.265 3.409 3.409 3.409 . 0 0 "[ ]" 1
42 1 9 THR HA 1 12 GLY H 4.066 3.131 5.001 3.823 3.823 3.823 . 0 0 "[ ]" 1
43 1 9 THR HA 1 13 LYS H 3.422 2.635 4.209 3.073 3.073 3.073 . 0 0 "[ ]" 1
44 1 9 THR HA 1 14 VAL H 4.087 3.147 5.027 3.955 3.955 3.955 . 0 0 "[ ]" 1
45 1 14 VAL HA 1 16 LYS H 3.798 2.924 4.671 3.792 3.792 3.792 . 0 0 "[ ]" 1
46 1 22 ILE HA 1 24 LYS H 3.916 3.016 4.817 4.175 4.175 4.175 . 0 0 "[ ]" 1
47 1 18 CYS HA 1 29 TYR H 3.521 2.711 4.331 3.653 3.653 3.653 . 0 0 "[ ]" 1
48 1 33 ALA HA 1 36 ASN H 3.193 2.459 3.928 3.428 3.428 3.428 . 0 0 "[ ]" 1
49 1 34 ILE HA 1 37 LYS H 3.256 2.507 4.004 3.727 3.727 3.727 . 0 0 "[ ]" 1
50 1 1 ASP HB3 1 2 ASP H 4.169 3.210 5.128 4.314 4.314 4.314 . 0 0 "[ ]" 1
51 1 5 CYS HB2 1 6 TYR H 3.574 2.752 4.396 4.089 4.089 4.089 . 0 0 "[ ]" 1
52 1 6 TYR HB2 1 7 GLU H 3.178 2.447 3.909 2.770 2.770 2.770 . 0 0 "[ ]" 1
53 1 6 TYR HB3 1 7 GLU H 3.878 2.986 4.770 4.084 4.084 4.084 . 0 0 "[ ]" 1
54 1 9 THR HB 1 10 ASN H 3.797 2.924 4.670 3.855 3.855 3.855 . 0 0 "[ ]" 1
55 1 11 CYS HB2 1 12 GLY H 3.729 2.871 4.586 3.939 3.939 3.939 . 0 0 "[ ]" 1
56 1 13 LYS HB3 1 14 VAL H 3.496 2.692 4.300 4.470 4.470 4.470 0.171 1 0 "[ ]" 1
57 1 16 LYS HB2 1 17 TYR H 2.658 2.047 3.270 2.454 2.454 2.454 . 0 0 "[ ]" 1
58 1 16 LYS HB3 1 17 TYR H 2.142 . 2.634 2.045 2.045 2.045 . 0 0 "[ ]" 1
59 1 18 CYS HB3 1 19 CYS H 2.924 2.251 3.596 2.747 2.747 2.747 . 0 0 "[ ]" 1
60 1 29 TYR HB2 1 30 ASP H 3.470 2.672 4.268 3.566 3.566 3.566 . 0 0 "[ ]" 1
61 1 29 TYR HB3 1 31 SER H 3.074 2.367 3.781 2.943 2.943 2.943 . 0 0 "[ ]" 1
62 1 29 TYR HB2 1 31 SER H 3.645 2.806 4.483 3.698 3.698 3.698 . 0 0 "[ ]" 1
63 1 31 SER H 1 34 ILE HB 2.346 . 2.885 2.608 2.608 2.608 . 0 0 "[ ]" 1
64 1 31 SER HB2 1 32 LYS H 4.474 3.445 5.503 4.414 4.414 4.414 . 0 0 "[ ]" 1
65 1 34 ILE HB 1 35 CYS H 2.467 . 3.034 2.825 2.825 2.825 . 0 0 "[ ]" 1
66 1 36 ASN QB 1 37 LYS H 2.536 . 3.119 2.209 2.209 2.209 . 0 0 "[ ]" 1
67 1 37 LYS QB 1 38 ASN H 2.036 . 2.505 1.779 1.779 1.779 . 0 0 "[ ]" 1
68 1 37 LYS QB 1 39 CYS H 3.819 2.941 4.698 3.839 3.839 3.839 . 0 0 "[ ]" 1
69 1 7 GLU HG3 1 8 GLY H 3.507 2.701 4.314 3.728 3.728 3.728 . 0 0 "[ ]" 1
70 1 18 CYS HA 1 28 CYS HB3 2.935 2.260 3.610 2.952 2.952 2.952 . 0 0 "[ ]" 1
71 1 18 CYS HA 1 28 CYS HB2 4.036 3.108 4.964 4.064 4.064 4.064 . 0 0 "[ ]" 1
72 1 37 LYS QB 1 38 ASN HD22 4.341 3.342 5.339 3.735 3.735 3.735 . 0 0 "[ ]" 1
73 1 6 TYR QD 1 7 GLU H 3.457 2.662 4.252 2.835 2.835 2.835 . 0 0 "[ ]" 1
74 1 17 TYR QD 1 32 LYS H 3.635 2.799 4.471 3.046 3.046 3.046 . 0 0 "[ ]" 1
75 1 29 TYR QD 1 30 ASP H 4.243 3.267 5.219 3.907 3.907 3.907 . 0 0 "[ ]" 1
76 1 29 TYR QD 1 31 SER H 4.727 3.640 5.815 4.687 4.687 4.687 . 0 0 "[ ]" 1
77 1 29 TYR QD 1 35 CYS H 5.044 3.884 6.204 4.221 4.221 4.221 . 0 0 "[ ]" 1
78 1 7 GLU H 1 17 TYR QE 5.739 4.419 7.059 6.104 6.104 6.104 . 0 0 "[ ]" 1
79 1 6 TYR QE 1 10 ASN HB3 2.912 2.243 3.582 2.611 2.611 2.611 . 0 0 "[ ]" 1
80 1 6 TYR QE 1 10 ASN HB2 3.319 2.556 4.082 3.016 3.016 3.016 . 0 0 "[ ]" 1
81 1 6 TYR QE 1 19 CYS HA 4.389 3.380 5.399 3.801 3.801 3.801 . 0 0 "[ ]" 1
82 1 7 GLU HB3 1 17 TYR QE 4.279 3.295 5.263 3.576 3.576 3.576 . 0 0 "[ ]" 1
83 1 17 TYR QE 1 32 LYS QD 5.616 4.324 6.907 4.696 4.696 4.696 . 0 0 "[ ]" 1
84 1 17 TYR QE 1 32 LYS QE 4.347 3.348 5.347 3.467 3.467 3.467 . 0 0 "[ ]" 1
85 1 29 TYR QE 1 34 ILE HA 5.362 4.128 6.595 5.494 5.494 5.494 . 0 0 "[ ]" 1
86 1 2 ASP H 1 2 ASP HB2 2.596 . 3.193 2.707 2.707 2.707 . 0 0 "[ ]" 1
87 1 4 LEU H 1 4 LEU HB2 2.706 2.084 3.328 2.760 2.760 2.760 . 0 0 "[ ]" 1
88 1 5 CYS H 1 5 CYS HB3 3.176 2.446 3.907 2.888 2.888 2.888 . 0 0 "[ ]" 1
89 1 6 TYR H 1 6 TYR QD 3.068 2.363 3.774 2.748 2.748 2.748 . 0 0 "[ ]" 1
90 1 7 GLU H 1 7 GLU HA 3.413 2.628 4.199 3.011 3.011 3.011 . 0 0 "[ ]" 1
91 1 7 GLU H 1 7 GLU HB3 2.519 . 3.098 2.705 2.705 2.705 . 0 0 "[ ]" 1
92 1 7 GLU H 1 7 GLU HB2 3.586 2.761 4.410 3.723 3.723 3.723 . 0 0 "[ ]" 1
93 1 7 GLU H 1 7 GLU HG2 2.501 . 3.077 2.223 2.223 2.223 . 0 0 "[ ]" 1
94 1 7 GLU HB2 1 7 GLU HG3 1.890 . 2.324 2.280 2.280 2.280 . 0 0 "[ ]" 1
95 1 8 GLY H 1 8 GLY HA3 3.084 2.374 3.793 2.953 2.953 2.953 . 0 0 "[ ]" 1
96 1 8 GLY H 1 8 GLY HA2 2.399 . 2.951 2.679 2.679 2.679 . 0 0 "[ ]" 1
97 1 9 THR H 1 9 THR HA 2.701 2.080 3.323 2.959 2.959 2.959 . 0 0 "[ ]" 1
98 1 9 THR H 1 9 THR HB 2.343 . 2.882 2.616 2.616 2.616 . 0 0 "[ ]" 1
99 1 10 ASN H 1 10 ASN HA 3.323 2.559 4.087 2.893 2.893 2.893 . 0 0 "[ ]" 1
100 1 10 ASN H 1 10 ASN HB3 2.556 . 3.144 2.518 2.518 2.518 . 0 0 "[ ]" 1
101 1 10 ASN H 1 10 ASN HB2 2.278 . 2.802 2.352 2.352 2.352 . 0 0 "[ ]" 1
102 1 11 CYS H 1 11 CYS HB2 2.240 . 2.755 2.454 2.454 2.454 . 0 0 "[ ]" 1
103 1 11 CYS H 1 11 CYS HB3 3.873 2.982 4.764 3.690 3.690 3.690 . 0 0 "[ ]" 1
104 1 12 GLY H 1 12 GLY HA3 3.003 2.312 3.693 2.885 2.885 2.885 . 0 0 "[ ]" 1
105 1 12 GLY H 1 12 GLY HA2 2.277 . 2.801 2.360 2.360 2.360 . 0 0 "[ ]" 1
106 1 13 LYS H 1 13 LYS HB3 2.289 . 2.815 2.356 2.356 2.356 . 0 0 "[ ]" 1
107 1 13 LYS H 1 13 LYS QG 2.583 . 3.177 2.128 2.128 2.128 . 0 0 "[ ]" 1
108 1 14 VAL H 1 14 VAL HA 2.942 2.265 3.618 2.894 2.894 2.894 . 0 0 "[ ]" 1
109 1 14 VAL H 1 14 VAL HB 2.165 . 2.663 2.212 2.212 2.212 . 0 0 "[ ]" 1
110 1 20 SER H 1 20 SER HB3 4.179 3.218 5.141 3.682 3.682 3.682 . 0 0 "[ ]" 1
111 1 15 GLY H 1 15 GLY HA2 2.624 2.020 3.227 2.452 2.452 2.452 . 0 0 "[ ]" 1
112 1 16 LYS H 1 16 LYS HB3 3.856 2.969 4.743 3.696 3.696 3.696 . 0 0 "[ ]" 1
113 1 16 LYS H 1 16 LYS HB2 2.567 . 3.157 2.494 2.494 2.494 . 0 0 "[ ]" 1
114 1 16 LYS H 1 16 LYS HG3 2.840 2.187 3.493 2.703 2.703 2.703 . 0 0 "[ ]" 1
115 1 16 LYS H 1 16 LYS HG2 3.979 3.064 4.894 3.808 3.808 3.808 . 0 0 "[ ]" 1
116 1 17 TYR H 1 17 TYR HB2 2.767 2.131 3.404 2.890 2.890 2.890 . 0 0 "[ ]" 1
117 1 17 TYR H 1 17 TYR HB3 3.738 2.878 4.598 3.889 3.889 3.889 . 0 0 "[ ]" 1
118 1 17 TYR H 1 17 TYR QD 3.109 2.394 3.824 2.479 2.479 2.479 . 0 0 "[ ]" 1
119 1 19 CYS H 1 19 CYS HB3 3.259 2.510 4.009 3.328 3.328 3.328 . 0 0 "[ ]" 1
120 1 20 SER H 1 20 SER HB2 5.069 3.903 6.235 3.921 3.921 3.921 . 0 0 "[ ]" 1
121 1 22 ILE H 1 22 ILE HB 2.832 2.180 3.483 3.160 3.160 3.160 . 0 0 "[ ]" 1
122 1 23 GLY H 1 23 GLY HA2 3.151 2.426 3.875 2.401 2.401 2.401 0.026 1 0 "[ ]" 1
123 1 23 GLY H 1 23 GLY HA3 2.551 . 3.138 2.903 2.903 2.903 . 0 0 "[ ]" 1
124 1 24 LYS H 1 24 LYS HB2 3.862 2.974 4.750 3.596 3.596 3.596 . 0 0 "[ ]" 1
125 1 24 LYS H 1 24 LYS HB3 2.631 2.026 3.236 2.512 2.512 2.512 . 0 0 "[ ]" 1
126 1 24 LYS H 1 24 LYS QD 3.891 2.996 4.786 3.427 3.427 3.427 . 0 0 "[ ]" 1
127 1 25 TYR H 1 25 TYR QE 5.857 4.510 7.205 4.686 4.686 4.686 . 0 0 "[ ]" 1
128 1 27 VAL H 1 27 VAL HB 2.486 . 3.058 2.427 2.427 2.427 . 0 0 "[ ]" 1
129 1 28 CYS H 1 28 CYS HB2 2.509 . 3.086 2.573 2.573 2.573 . 0 0 "[ ]" 1
130 1 28 CYS H 1 28 CYS HB3 3.655 2.815 4.496 3.683 3.683 3.683 . 0 0 "[ ]" 1
131 1 29 TYR H 1 29 TYR HB3 3.303 2.543 4.063 3.802 3.802 3.802 . 0 0 "[ ]" 1
132 1 29 TYR H 1 29 TYR QD 3.003 2.313 3.694 2.637 2.637 2.637 . 0 0 "[ ]" 1
133 1 30 ASP H 1 30 ASP HA 2.898 2.232 3.565 2.912 2.912 2.912 . 0 0 "[ ]" 1
134 1 30 ASP H 1 30 ASP HB3 2.288 . 2.814 2.363 2.363 2.363 . 0 0 "[ ]" 1
135 1 30 ASP H 1 30 ASP HB2 3.835 2.953 4.716 3.555 3.555 3.555 . 0 0 "[ ]" 1
136 1 31 SER H 1 31 SER HA 3.852 2.966 4.738 2.955 2.955 2.955 0.011 1 0 "[ ]" 1
137 1 31 SER H 1 31 SER HB2 2.859 2.202 3.517 2.683 2.683 2.683 . 0 0 "[ ]" 1
138 1 32 LYS H 1 32 LYS HA 2.922 2.250 3.594 2.767 2.767 2.767 . 0 0 "[ ]" 1
139 1 32 LYS H 1 32 LYS HB2 3.687 2.839 4.535 3.560 3.560 3.560 . 0 0 "[ ]" 1
140 1 32 LYS H 1 32 LYS HB3 2.101 . 2.585 2.224 2.224 2.224 . 0 0 "[ ]" 1
141 1 32 LYS H 1 32 LYS HG2 3.036 2.338 3.734 2.795 2.795 2.795 . 0 0 "[ ]" 1
142 1 32 LYS QD 1 32 LYS HG3 2.901 2.234 3.568 2.215 2.215 2.215 0.018 1 0 "[ ]" 1
143 1 33 ALA H 1 33 ALA HA 2.472 . 3.041 2.816 2.816 2.816 . 0 0 "[ ]" 1
144 1 34 ILE H 1 34 ILE HA 2.399 . 2.950 2.795 2.795 2.795 . 0 0 "[ ]" 1
145 1 34 ILE H 1 34 ILE HB 1.789 . 2.200 2.057 2.057 2.057 . 0 0 "[ ]" 1
146 1 34 ILE H 1 34 ILE QG 2.520 . 3.099 2.312 2.312 2.312 . 0 0 "[ ]" 1
147 1 35 CYS H 1 35 CYS HB3 2.864 2.205 3.523 2.485 2.485 2.485 . 0 0 "[ ]" 1
148 1 35 CYS H 1 35 CYS HB2 2.656 2.045 3.267 2.613 2.613 2.613 . 0 0 "[ ]" 1
149 1 36 ASN H 1 36 ASN HA 3.402 2.620 4.185 2.867 2.867 2.867 . 0 0 "[ ]" 1
150 1 36 ASN H 1 36 ASN QB 2.944 2.267 3.621 2.391 2.391 2.391 . 0 0 "[ ]" 1
151 1 36 ASN QB 1 36 ASN HD21 2.580 . 3.173 2.301 2.301 2.301 . 0 0 "[ ]" 1
152 1 38 ASN H 1 38 ASN HB2 1.793 . 2.205 2.020 2.020 2.020 . 0 0 "[ ]" 1
153 1 38 ASN H 1 38 ASN HB3 3.261 2.511 4.011 3.354 3.354 3.354 . 0 0 "[ ]" 1
154 1 38 ASN H 1 38 ASN HD21 2.015 . 2.478 2.176 2.176 2.176 . 0 0 "[ ]" 1
155 1 39 CYS H 1 39 CYS HA 2.557 . 3.145 2.814 2.814 2.814 . 0 0 "[ ]" 1
156 1 39 CYS H 1 39 CYS HB2 2.273 . 2.795 2.320 2.320 2.320 . 0 0 "[ ]" 1
157 1 39 CYS H 1 39 CYS HB3 3.954 3.045 4.863 3.566 3.566 3.566 . 0 0 "[ ]" 1
158 1 40 THR H 1 40 THR HB 3.638 2.801 4.475 3.513 3.513 3.513 . 0 0 "[ ]" 1
159 1 6 TYR H 1 18 CYS H 2.890 2.225 3.555 3.277 3.277 3.277 . 0 0 "[ ]" 1
160 1 7 GLU H 1 8 GLY H 4.616 3.554 5.677 4.499 4.499 4.499 . 0 0 "[ ]" 1
161 1 14 VAL H 1 15 GLY H 4.746 3.655 5.838 4.467 4.467 4.467 . 0 0 "[ ]" 1
162 1 17 TYR H 1 29 TYR H 2.879 2.217 3.541 2.822 2.822 2.822 . 0 0 "[ ]" 1
163 1 24 LYS H 1 26 CYS H 4.045 3.115 4.976 3.889 3.889 3.889 . 0 0 "[ ]" 1
164 1 2 ASP H 1 3 GLY H 4.497 3.463 5.531 4.406 4.406 4.406 . 0 0 "[ ]" 1
165 1 22 ILE H 1 25 TYR H 4.113 3.167 5.058 3.919 3.919 3.919 . 0 0 "[ ]" 1
166 1 29 TYR H 1 30 ASP H 3.905 3.007 4.804 4.418 4.418 4.418 . 0 0 "[ ]" 1
167 1 31 SER H 1 32 LYS H 4.883 3.760 6.006 4.329 4.329 4.329 . 0 0 "[ ]" 1
168 1 35 CYS H 1 36 ASN H 3.728 2.871 4.586 3.005 3.005 3.005 . 0 0 "[ ]" 1
169 1 35 CYS H 1 37 LYS H 3.557 2.739 4.376 4.007 4.007 4.007 . 0 0 "[ ]" 1
170 1 35 CYS H 1 39 CYS H 4.037 3.108 4.965 4.593 4.593 4.593 . 0 0 "[ ]" 1
171 1 39 CYS H 1 40 THR H 3.121 2.403 3.839 2.816 2.816 2.816 . 0 0 "[ ]" 1
172 1 10 ASN HA 1 11 CYS H 2.917 2.246 3.588 3.330 3.330 3.330 . 0 0 "[ ]" 1
173 1 12 GLY HA3 1 13 LYS H 3.435 2.645 4.225 3.343 3.343 3.343 . 0 0 "[ ]" 1
174 1 12 GLY HA2 1 13 LYS H 3.357 2.585 4.129 3.202 3.202 3.202 . 0 0 "[ ]" 1
175 1 15 GLY HA3 1 16 LYS H 3.140 2.418 3.862 3.040 3.040 3.040 . 0 0 "[ ]" 1
176 1 15 GLY HA2 1 16 LYS H 3.687 2.839 4.535 3.531 3.531 3.531 . 0 0 "[ ]" 1
177 1 21 PRO HA 1 22 ILE H 2.861 2.203 3.519 3.222 3.222 3.222 . 0 0 "[ ]" 1
178 1 23 GLY HA2 1 24 LYS H 3.012 2.319 3.705 3.168 3.168 3.168 . 0 0 "[ ]" 1
179 1 23 GLY HA3 1 24 LYS H 3.364 2.591 4.138 3.326 3.326 3.326 . 0 0 "[ ]" 1
180 1 30 ASP HA 1 31 SER H 2.811 2.164 3.457 3.538 3.538 3.538 0.081 1 0 "[ ]" 1
181 1 32 LYS HA 1 33 ALA H 4.444 3.422 5.466 3.547 3.547 3.547 . 0 0 "[ ]" 1
182 1 33 ALA HA 1 34 ILE H 4.038 3.109 4.966 3.644 3.644 3.644 . 0 0 "[ ]" 1
183 1 9 THR HA 1 11 CYS H 3.860 2.972 4.748 3.407 3.407 3.407 . 0 0 "[ ]" 1
184 1 10 ASN HA 1 12 GLY H 3.132 2.412 3.852 3.778 3.778 3.778 . 0 0 "[ ]" 1
185 1 13 LYS HA 1 16 LYS H 3.583 2.759 4.407 3.817 3.817 3.817 . 0 0 "[ ]" 1
186 1 17 TYR H 1 30 ASP HA 3.671 2.826 4.515 3.863 3.863 3.863 . 0 0 "[ ]" 1
187 1 7 GLU HA 1 18 CYS H 3.550 2.733 4.366 3.369 3.369 3.369 . 0 0 "[ ]" 1
188 1 19 CYS H 1 28 CYS HA 3.451 2.657 4.245 3.350 3.350 3.350 . 0 0 "[ ]" 1
189 1 31 SER HA 1 33 ALA H 4.074 3.137 5.011 3.517 3.517 3.517 . 0 0 "[ ]" 1
190 1 31 SER HA 1 34 ILE H 2.984 2.297 3.670 3.726 3.726 3.726 0.056 1 0 "[ ]" 1
191 1 36 ASN HA 1 39 CYS H 4.538 3.495 5.582 4.526 4.526 4.526 . 0 0 "[ ]" 1
192 1 38 ASN HA 1 40 THR H 3.633 2.797 4.468 3.796 3.796 3.796 . 0 0 "[ ]" 1
193 1 7 GLU HB3 1 8 GLY H 4.716 3.632 5.801 4.247 4.247 4.247 . 0 0 "[ ]" 1
194 1 8 GLY H 1 17 TYR HB3 3.711 2.858 4.564 4.466 4.466 4.466 . 0 0 "[ ]" 1
195 1 9 THR HB 1 11 CYS H 4.356 3.354 5.358 5.238 5.238 5.238 . 0 0 "[ ]" 1
196 1 11 CYS HB2 1 13 LYS H 3.288 2.532 4.044 3.292 3.292 3.292 . 0 0 "[ ]" 1
197 1 14 VAL HB 1 15 GLY H 5.025 3.869 6.180 4.531 4.531 4.531 . 0 0 "[ ]" 1
198 1 17 TYR HB3 1 18 CYS H 2.782 2.142 3.422 2.546 2.546 2.546 . 0 0 "[ ]" 1
199 1 28 CYS HB2 1 29 TYR H 3.971 3.058 4.885 3.568 3.568 3.568 . 0 0 "[ ]" 1
200 1 28 CYS HB3 1 29 TYR H 2.605 2.006 3.204 2.688 2.688 2.688 . 0 0 "[ ]" 1
201 1 30 ASP HB3 1 31 SER H 3.888 2.994 4.782 3.681 3.681 3.681 . 0 0 "[ ]" 1
202 1 30 ASP HB2 1 31 SER H 3.804 2.929 4.679 3.834 3.834 3.834 . 0 0 "[ ]" 1
203 1 31 SER HB3 1 33 ALA H 3.644 2.806 4.482 3.421 3.421 3.421 . 0 0 "[ ]" 1
204 1 32 LYS HB2 1 33 ALA H 4.639 3.572 5.705 3.942 3.942 3.942 . 0 0 "[ ]" 1
205 1 31 SER HB3 1 34 ILE H 3.032 2.335 3.730 2.739 2.739 2.739 . 0 0 "[ ]" 1
206 1 38 ASN HB3 1 39 CYS H 3.310 2.549 4.072 3.382 3.382 3.382 . 0 0 "[ ]" 1
207 1 37 LYS QD 1 39 CYS H 4.249 3.272 5.226 3.847 3.847 3.847 . 0 0 "[ ]" 1
208 1 7 GLU H 1 17 TYR QD 6.316 4.864 7.769 4.639 4.639 4.639 0.225 1 0 "[ ]" 1
209 1 17 TYR QD 1 18 CYS H 4.977 3.832 6.122 4.220 4.220 4.220 . 0 0 "[ ]" 1
210 1 17 TYR H 1 29 TYR QD 5.252 4.044 6.460 5.179 5.179 5.179 . 0 0 "[ ]" 1
211 1 6 TYR QE 1 7 GLU H 5.592 4.306 6.878 5.015 5.015 5.015 . 0 0 "[ ]" 1
212 1 8 GLY H 1 17 TYR QE 4.942 3.806 6.079 5.004 5.004 5.004 . 0 0 "[ ]" 1
213 1 17 TYR QE 1 32 LYS H 3.832 2.951 4.714 2.984 2.984 2.984 . 0 0 "[ ]" 1
214 1 4 LEU H 1 4 LEU HA 2.948 2.270 3.626 2.994 2.994 2.994 . 0 0 "[ ]" 1
215 1 6 TYR H 1 6 TYR HB2 3.980 3.064 4.895 3.865 3.865 3.865 . 0 0 "[ ]" 1
216 1 6 TYR H 1 6 TYR HB3 3.284 2.529 4.039 3.020 3.020 3.020 . 0 0 "[ ]" 1
217 1 6 TYR H 1 6 TYR QE 5.082 3.914 6.252 4.274 4.274 4.274 . 0 0 "[ ]" 1
218 1 10 ASN HB3 1 10 ASN HD21 2.572 . 3.164 2.351 2.351 2.351 . 0 0 "[ ]" 1
219 1 10 ASN HB2 1 10 ASN HD21 3.887 2.993 4.781 3.526 3.526 3.526 . 0 0 "[ ]" 1
220 1 25 TYR H 1 25 TYR HA 3.170 2.441 3.899 2.953 2.953 2.953 . 0 0 "[ ]" 1
221 1 13 LYS H 1 13 LYS HA 2.581 . 3.175 2.917 2.917 2.917 . 0 0 "[ ]" 1
222 1 13 LYS H 1 13 LYS QD 3.466 2.669 4.263 3.305 3.305 3.305 . 0 0 "[ ]" 1
223 1 16 LYS H 1 16 LYS QD 5.817 4.479 7.155 4.508 4.508 4.508 . 0 0 "[ ]" 1
224 1 18 CYS H 1 18 CYS HA 3.096 2.384 3.808 2.996 2.996 2.996 . 0 0 "[ ]" 1
225 1 18 CYS H 1 18 CYS HB2 2.553 . 3.140 2.561 2.561 2.561 . 0 0 "[ ]" 1
226 1 18 CYS H 1 18 CYS HB3 3.834 2.952 4.716 3.750 3.750 3.750 . 0 0 "[ ]" 1
227 1 19 CYS H 1 19 CYS HB2 3.782 2.912 4.652 3.688 3.688 3.688 . 0 0 "[ ]" 1
228 1 22 ILE H 1 22 ILE HA 3.654 2.814 4.495 2.918 2.918 2.918 . 0 0 "[ ]" 1
229 1 24 LYS H 1 24 LYS HA 2.500 . 3.074 2.918 2.918 2.918 . 0 0 "[ ]" 1
230 1 24 LYS H 1 24 LYS QG 2.328 . 2.863 2.011 2.011 2.011 . 0 0 "[ ]" 1
231 1 25 TYR QB 1 25 TYR QD 2.435 . 2.994 2.142 2.142 2.142 . 0 0 "[ ]" 1
232 1 26 CYS H 1 26 CYS HB3 3.764 2.898 4.630 3.546 3.546 3.546 . 0 0 "[ ]" 1
233 1 28 CYS H 1 28 CYS HA 3.205 2.468 3.943 3.000 3.000 3.000 . 0 0 "[ ]" 1
234 1 29 TYR H 1 29 TYR HB2 2.797 2.154 3.440 2.687 2.687 2.687 . 0 0 "[ ]" 1
235 1 29 TYR H 1 29 TYR QE 4.841 3.727 5.954 4.805 4.805 4.805 . 0 0 "[ ]" 1
236 1 31 SER H 1 31 SER HB3 4.307 3.316 5.298 3.591 3.591 3.591 . 0 0 "[ ]" 1
237 1 32 LYS H 1 32 LYS QD 6.266 4.825 7.707 4.540 4.540 4.540 0.285 1 0 "[ ]" 1
238 1 37 LYS H 1 37 LYS QD 5.012 3.859 6.165 4.100 4.100 4.100 . 0 0 "[ ]" 1
239 1 38 ASN H 1 38 ASN HA 2.382 . 2.930 2.778 2.778 2.778 . 0 0 "[ ]" 1
240 1 38 ASN HB2 1 38 ASN HD21 2.187 . 2.690 2.242 2.242 2.242 . 0 0 "[ ]" 1
241 1 5 CYS HA 1 19 CYS HA 2.701 2.080 3.322 2.415 2.415 2.415 . 0 0 "[ ]" 1
242 1 7 GLU HA 1 17 TYR HA 2.924 2.252 3.597 2.845 2.845 2.845 . 0 0 "[ ]" 1
243 1 18 CYS HA 1 28 CYS HA 1.992 . 2.450 1.943 1.943 1.943 . 0 0 "[ ]" 1
244 1 9 THR HA 1 13 LYS HB3 4.298 3.309 5.286 4.592 4.592 4.592 . 0 0 "[ ]" 1
245 1 11 CYS HA 1 12 GLY HA3 3.109 2.394 3.825 4.271 4.271 4.271 0.446 1 0 "[ ]" 1
246 1 20 SER HB3 1 26 CYS HA 3.010 2.318 3.702 2.757 2.757 2.757 . 0 0 "[ ]" 1
247 1 3 GLY QA 1 21 PRO HB2 5.019 3.865 6.173 4.645 4.645 4.645 . 0 0 "[ ]" 1
248 1 16 LYS HB3 1 30 ASP HA 1.794 . 2.207 1.863 1.863 1.863 . 0 0 "[ ]" 1
249 1 17 TYR HB2 1 32 LYS HA 2.403 . 2.956 2.336 2.336 2.336 . 0 0 "[ ]" 1
250 1 33 ALA HA 1 36 ASN QB 3.031 2.334 3.728 2.997 2.997 2.997 . 0 0 "[ ]" 1
251 1 34 ILE HA 1 37 LYS QB 2.374 . 2.919 2.090 2.090 2.090 . 0 0 "[ ]" 1
252 1 9 THR HA 1 13 LYS QG 2.754 2.121 3.388 2.222 2.222 2.222 . 0 0 "[ ]" 1
253 1 20 SER HA 1 21 PRO HD3 2.089 . 2.570 2.121 2.121 2.121 . 0 0 "[ ]" 1
254 1 5 CYS HA 1 6 TYR QD 4.262 3.282 5.242 3.526 3.526 3.526 . 0 0 "[ ]" 1
255 1 7 GLU HA 1 17 TYR QD 3.229 2.486 3.971 2.491 2.491 2.491 . 0 0 "[ ]" 1
256 1 17 TYR QD 1 32 LYS HA 2.854 2.197 3.510 2.671 2.671 2.671 . 0 0 "[ ]" 1
257 1 18 CYS HA 1 29 TYR QD 4.578 3.525 5.630 4.106 4.106 4.106 . 0 0 "[ ]" 1
258 1 28 CYS HA 1 29 TYR QD 2.996 2.307 3.685 2.594 2.594 2.594 . 0 0 "[ ]" 1
259 1 2 ASP HA 1 2 ASP HB3 2.889 2.225 3.554 2.636 2.636 2.636 . 0 0 "[ ]" 1
260 1 4 LEU HA 1 4 LEU HB3 2.225 . 2.737 2.360 2.360 2.360 . 0 0 "[ ]" 1
261 1 5 CYS HA 1 5 CYS HB2 2.780 2.141 3.419 2.563 2.563 2.563 . 0 0 "[ ]" 1
262 1 6 TYR HA 1 6 TYR HB2 2.343 . 2.882 2.403 2.403 2.403 . 0 0 "[ ]" 1
263 1 6 TYR HA 1 6 TYR HB3 2.370 . 2.915 2.553 2.553 2.553 . 0 0 "[ ]" 1
264 1 6 TYR HA 1 6 TYR QD 4.154 3.198 5.109 3.681 3.681 3.681 . 0 0 "[ ]" 1
265 1 6 TYR HB2 1 6 TYR QD 2.531 . 3.113 2.427 2.427 2.427 . 0 0 "[ ]" 1
266 1 6 TYR HB3 1 6 TYR QD 2.468 . 3.035 2.364 2.364 2.364 . 0 0 "[ ]" 1
267 1 6 TYR HB2 1 6 TYR QE 4.513 3.475 5.551 4.428 4.428 4.428 . 0 0 "[ ]" 1
268 1 6 TYR HB3 1 6 TYR QE 5.144 3.961 6.327 4.429 4.429 4.429 . 0 0 "[ ]" 1
269 1 7 GLU HA 1 7 GLU HB3 2.535 . 3.118 2.596 2.596 2.596 . 0 0 "[ ]" 1
270 1 7 GLU HA 1 7 GLU HB2 2.366 . 2.911 2.366 2.366 2.366 . 0 0 "[ ]" 1
271 1 7 GLU HA 1 7 GLU HG2 4.184 3.222 5.147 3.684 3.684 3.684 . 0 0 "[ ]" 1
272 1 7 GLU HA 1 7 GLU HG3 3.590 2.764 4.416 3.682 3.682 3.682 . 0 0 "[ ]" 1
273 1 7 GLU HB3 1 7 GLU HG2 2.638 2.031 3.244 2.601 2.601 2.601 . 0 0 "[ ]" 1
274 1 7 GLU HB3 1 7 GLU HG3 2.960 2.280 3.641 2.980 2.980 2.980 . 0 0 "[ ]" 1
275 1 7 GLU HB2 1 7 GLU HG2 2.901 2.234 3.568 3.000 3.000 3.000 . 0 0 "[ ]" 1
276 1 10 ASN HA 1 10 ASN HB2 2.244 . 2.760 2.490 2.490 2.490 . 0 0 "[ ]" 1
277 1 11 CYS HA 1 11 CYS HB2 3.174 2.444 3.904 3.016 3.016 3.016 . 0 0 "[ ]" 1
278 1 11 CYS HA 1 11 CYS HB3 2.718 2.093 3.343 2.611 2.611 2.611 . 0 0 "[ ]" 1
279 1 13 LYS HA 1 13 LYS HB2 2.351 . 2.891 2.349 2.349 2.349 . 0 0 "[ ]" 1
280 1 13 LYS HA 1 13 LYS HB3 2.175 . 2.675 2.503 2.503 2.503 . 0 0 "[ ]" 1
281 1 13 LYS HA 1 13 LYS HG3 3.458 2.663 4.254 3.703 3.703 3.703 . 0 0 "[ ]" 1
282 1 14 VAL HA 1 14 VAL HB 2.799 2.156 3.443 3.025 3.025 3.025 . 0 0 "[ ]" 1
283 1 16 LYS HA 1 16 LYS HB3 2.110 . 2.595 2.451 2.451 2.451 . 0 0 "[ ]" 1
284 1 16 LYS HA 1 16 LYS HB2 2.664 2.052 3.277 3.016 3.016 3.016 . 0 0 "[ ]" 1
285 1 17 TYR HA 1 17 TYR HB2 3.324 2.559 4.088 3.024 3.024 3.024 . 0 0 "[ ]" 1
286 1 17 TYR HA 1 17 TYR HB3 2.075 . 2.552 2.353 2.353 2.353 . 0 0 "[ ]" 1
287 1 17 TYR HA 1 17 TYR QD 2.973 2.289 3.656 3.034 3.034 3.034 . 0 0 "[ ]" 1
288 1 17 TYR HB2 1 17 TYR QD 2.933 2.258 3.607 2.554 2.554 2.554 . 0 0 "[ ]" 1
289 1 17 TYR HB3 1 17 TYR QD 2.463 . 3.029 2.262 2.262 2.262 . 0 0 "[ ]" 1
290 1 17 TYR HB3 1 17 TYR QE 4.744 3.653 5.835 4.366 4.366 4.366 . 0 0 "[ ]" 1
291 1 18 CYS HA 1 18 CYS HB2 3.292 2.535 4.049 3.041 3.041 3.041 . 0 0 "[ ]" 1
292 1 18 CYS HA 1 18 CYS HB3 2.649 2.040 3.258 2.563 2.563 2.563 . 0 0 "[ ]" 1
293 1 19 CYS HA 1 19 CYS HB3 2.331 . 2.867 2.343 2.343 2.343 . 0 0 "[ ]" 1
294 1 19 CYS HA 1 19 CYS HB2 2.843 2.189 3.497 2.624 2.624 2.624 . 0 0 "[ ]" 1
295 1 20 SER HA 1 20 SER HB2 2.834 2.182 3.486 2.649 2.649 2.649 . 0 0 "[ ]" 1
296 1 20 SER HA 1 20 SER HB3 2.533 . 3.116 2.381 2.381 2.381 . 0 0 "[ ]" 1
297 1 21 PRO HA 1 21 PRO HB3 2.331 . 2.868 2.309 2.309 2.309 . 0 0 "[ ]" 1
298 1 21 PRO HA 1 21 PRO HB2 2.930 2.256 3.604 2.743 2.743 2.743 . 0 0 "[ ]" 1
299 1 21 PRO HB3 1 21 PRO HG3 2.308 . 2.839 2.285 2.285 2.285 . 0 0 "[ ]" 1
300 1 21 PRO HB2 1 21 PRO HG2 2.719 2.094 3.344 2.324 2.324 2.324 . 0 0 "[ ]" 1
301 1 21 PRO HD2 1 21 PRO HG2 2.119 . 2.606 2.255 2.255 2.255 . 0 0 "[ ]" 1
302 1 21 PRO HD2 1 21 PRO HG3 3.280 2.526 4.034 2.795 2.795 2.795 . 0 0 "[ ]" 1
303 1 21 PRO HD3 1 21 PRO HG3 2.322 . 2.856 2.281 2.281 2.281 . 0 0 "[ ]" 1
304 1 22 ILE HA 1 22 ILE HB 2.709 2.086 3.332 2.616 2.616 2.616 . 0 0 "[ ]" 1
305 1 22 ILE HA 1 22 ILE QG 3.246 2.499 3.992 2.397 2.397 2.397 0.102 1 0 "[ ]" 1
306 1 24 LYS HA 1 24 LYS HB2 2.290 . 2.817 2.395 2.395 2.395 . 0 0 "[ ]" 1
307 1 24 LYS HA 1 24 LYS HB3 2.320 . 2.854 2.503 2.503 2.503 . 0 0 "[ ]" 1
308 1 25 TYR HA 1 25 TYR QB 2.584 . 3.178 2.449 2.449 2.449 . 0 0 "[ ]" 1
309 1 25 TYR HA 1 25 TYR QD 3.151 2.426 3.875 2.677 2.677 2.677 . 0 0 "[ ]" 1
310 1 25 TYR HA 1 25 TYR QE 4.857 3.740 5.973 4.416 4.416 4.416 . 0 0 "[ ]" 1
311 1 26 CYS HA 1 26 CYS HB3 3.457 2.662 4.252 3.039 3.039 3.039 . 0 0 "[ ]" 1
312 1 26 CYS HA 1 26 CYS HB2 2.736 2.107 3.366 2.615 2.615 2.615 . 0 0 "[ ]" 1
313 1 27 VAL HA 1 27 VAL HB 3.050 2.348 3.751 3.039 3.039 3.039 . 0 0 "[ ]" 1
314 1 28 CYS HA 1 28 CYS HB2 2.966 2.284 3.649 3.024 3.024 3.024 . 0 0 "[ ]" 1
315 1 28 CYS HA 1 28 CYS HB3 2.620 2.018 3.223 2.415 2.415 2.415 . 0 0 "[ ]" 1
316 1 29 TYR HA 1 29 TYR HB3 2.205 . 2.713 2.447 2.447 2.447 . 0 0 "[ ]" 1
317 1 29 TYR HA 1 29 TYR HB2 2.690 2.071 3.309 3.003 3.003 3.003 . 0 0 "[ ]" 1
318 1 29 TYR HA 1 29 TYR QD 3.349 2.579 4.119 3.058 3.058 3.058 . 0 0 "[ ]" 1
319 1 29 TYR HB3 1 29 TYR QD 2.515 . 3.094 2.298 2.298 2.298 . 0 0 "[ ]" 1
320 1 29 TYR HB2 1 29 TYR QD 2.453 . 3.017 2.450 2.450 2.450 . 0 0 "[ ]" 1
321 1 30 ASP HA 1 30 ASP HB3 2.459 . 3.025 2.555 2.555 2.555 . 0 0 "[ ]" 1
322 1 30 ASP HA 1 30 ASP HB2 2.044 . 2.514 2.333 2.333 2.333 . 0 0 "[ ]" 1
323 1 31 SER HA 1 31 SER HB3 2.229 . 2.742 2.339 2.339 2.339 . 0 0 "[ ]" 1
324 1 31 SER HA 1 31 SER HB2 2.606 2.007 3.206 2.994 2.994 2.994 . 0 0 "[ ]" 1
325 1 32 LYS HA 1 32 LYS HB2 2.676 2.060 3.291 2.420 2.420 2.420 . 0 0 "[ ]" 1
326 1 32 LYS HA 1 32 LYS HB3 2.876 2.214 3.537 2.644 2.644 2.644 . 0 0 "[ ]" 1
327 1 32 LYS HA 1 32 LYS HG2 3.839 2.956 4.721 3.930 3.930 3.930 . 0 0 "[ ]" 1
328 1 32 LYS HA 1 32 LYS HG3 3.548 2.732 4.364 3.552 3.552 3.552 . 0 0 "[ ]" 1
329 1 34 ILE HA 1 34 ILE HB 2.539 . 3.123 2.942 2.942 2.942 . 0 0 "[ ]" 1
330 1 34 ILE HA 1 34 ILE QG 2.438 . 2.999 2.067 2.067 2.067 . 0 0 "[ ]" 1
331 1 36 ASN HA 1 36 ASN QB 2.834 2.182 3.486 2.407 2.407 2.407 . 0 0 "[ ]" 1
332 1 37 LYS HA 1 37 LYS QB 2.688 2.070 3.306 2.357 2.357 2.357 . 0 0 "[ ]" 1
333 1 37 LYS HA 1 37 LYS QD 3.416 2.631 4.202 3.163 3.163 3.163 . 0 0 "[ ]" 1
334 1 37 LYS HA 1 37 LYS QE 6.213 4.784 7.641 4.922 4.922 4.922 . 0 0 "[ ]" 1
335 1 38 ASN HA 1 38 ASN HB2 2.540 . 3.124 2.948 2.948 2.948 . 0 0 "[ ]" 1
336 1 38 ASN HA 1 38 ASN HB3 2.248 . 2.765 2.562 2.562 2.562 . 0 0 "[ ]" 1
337 1 39 CYS HA 1 39 CYS HB3 2.537 . 3.120 2.590 2.590 2.590 . 0 0 "[ ]" 1
338 1 31 SER H 1 33 ALA MB 6.620 5.097 8.142 5.223 5.223 5.223 . 0 0 "[ ]" 1
339 1 33 ALA MB 1 34 ILE H 2.714 2.090 3.338 2.358 2.358 2.358 . 0 0 "[ ]" 1
340 1 9 THR MG 1 10 ASN H 5.024 3.868 6.180 4.003 4.003 4.003 . 0 0 "[ ]" 1
341 1 14 VAL MG2 1 15 GLY H 5.823 4.484 7.162 4.151 4.151 4.151 0.332 1 0 "[ ]" 1
342 1 14 VAL MG1 1 15 GLY H 3.986 3.069 4.903 3.212 3.212 3.212 . 0 0 "[ ]" 1
343 1 22 ILE MG 1 23 GLY H 3.076 2.368 3.783 2.674 2.674 2.674 . 0 0 "[ ]" 1
344 1 27 VAL QG 1 28 CYS H 3.531 2.719 4.343 2.792 2.792 2.792 . 0 0 "[ ]" 1
345 1 27 VAL QG 1 39 CYS H 5.479 4.219 6.739 4.517 4.517 4.517 . 0 0 "[ ]" 1
346 1 30 ASP H 1 34 ILE MD 4.247 3.270 5.224 3.183 3.183 3.183 0.088 1 0 "[ ]" 1
347 1 31 SER H 1 34 ILE MD 3.326 2.561 4.091 2.529 2.529 2.529 0.032 1 0 "[ ]" 1
348 1 34 ILE MD 1 35 CYS H 5.177 3.986 6.368 4.844 4.844 4.844 . 0 0 "[ ]" 1
349 1 34 ILE MD 1 38 ASN H 4.926 3.793 6.059 4.827 4.827 4.827 . 0 0 "[ ]" 1
350 1 29 TYR QE 1 34 ILE MD 5.548 4.272 6.824 4.350 4.350 4.350 . 0 0 "[ ]" 1
351 1 4 LEU H 1 4 LEU MD1 4.388 3.379 5.397 3.538 3.538 3.538 . 0 0 "[ ]" 1
352 1 9 THR H 1 9 THR MG 4.882 3.759 6.005 3.818 3.818 3.818 . 0 0 "[ ]" 1
353 1 14 VAL H 1 14 VAL MG2 3.078 2.370 3.786 2.430 2.430 2.430 . 0 0 "[ ]" 1
354 1 14 VAL H 1 14 VAL MG1 4.707 3.624 5.790 3.672 3.672 3.672 . 0 0 "[ ]" 1
355 1 22 ILE H 1 22 ILE MG 3.253 2.505 4.001 2.509 2.509 2.509 . 0 0 "[ ]" 1
356 1 33 ALA H 1 33 ALA MB 2.621 2.018 3.224 2.101 2.101 2.101 . 0 0 "[ ]" 1
357 1 34 ILE H 1 34 ILE MD 4.342 3.343 5.340 3.734 3.734 3.734 . 0 0 "[ ]" 1
358 1 40 THR H 1 40 THR MG 3.896 3.000 4.793 2.559 2.559 2.559 0.441 1 0 "[ ]" 1
359 1 19 CYS H 1 27 VAL QG 5.092 4.253 6.263 4.093 4.093 4.093 0.159 1 0 "[ ]" 1
360 1 34 ILE MG 1 35 CYS H 4.364 3.360 5.367 3.395 3.395 3.395 . 0 0 "[ ]" 1
361 1 34 ILE H 1 34 ILE MG 4.024 3.099 4.950 3.593 3.593 3.593 . 0 0 "[ ]" 1
362 1 4 LEU MD1 1 21 PRO HA 4.292 3.305 5.279 3.443 3.443 3.443 . 0 0 "[ ]" 1
363 1 4 LEU MD1 1 21 PRO HB3 4.254 3.276 5.233 3.509 3.509 3.509 . 0 0 "[ ]" 1
364 1 39 CYS HB2 1 40 THR MG 3.893 2.998 4.788 3.453 3.453 3.453 . 0 0 "[ ]" 1
365 1 22 ILE MG 1 25 TYR QD 5.221 4.021 6.422 3.427 3.427 3.427 0.593 1 1 [+] 1
366 1 27 VAL QG 1 29 TYR QD 6.873 5.293 8.454 3.323 3.323 3.323 1.970 1 1 [+] 1
367 1 29 TYR QD 1 34 ILE MD 4.562 3.513 5.612 2.826 2.826 2.826 0.687 1 1 [+] 1
368 1 27 VAL QG 1 29 TYR QE 6.689 5.151 8.228 1.304 1.304 1.304 3.847 1 1 [+] 1
369 1 4 LEU HA 1 4 LEU MD2 3.237 2.493 3.982 2.474 2.474 2.474 0.019 1 0 "[ ]" 1
370 1 9 THR HA 1 9 THR MG 3.257 2.508 4.007 2.542 2.542 2.542 . 0 0 "[ ]" 1
371 1 14 VAL HA 1 14 VAL MG2 2.984 2.298 3.670 2.322 2.322 2.322 . 0 0 "[ ]" 1
372 1 14 VAL HA 1 14 VAL MG1 3.266 2.515 4.018 2.593 2.593 2.593 . 0 0 "[ ]" 1
373 1 22 ILE HA 1 22 ILE MG 3.368 2.593 4.142 3.111 3.111 3.111 . 0 0 "[ ]" 1
374 1 22 ILE HA 1 22 ILE MD 5.373 4.137 6.608 3.846 3.846 3.846 0.291 1 0 "[ ]" 1
375 1 27 VAL HA 1 27 VAL QG 2.775 2.261 3.413 2.083 2.083 2.083 0.177 1 0 "[ ]" 1
376 1 33 ALA HA 1 33 ALA MB 2.848 2.193 3.503 2.174 2.174 2.174 0.019 1 0 "[ ]" 1
377 1 34 ILE HA 1 34 ILE MG 3.100 2.387 3.813 2.516 2.516 2.516 . 0 0 "[ ]" 1
378 1 34 ILE HA 1 34 ILE MD 3.670 2.826 4.514 3.506 3.506 3.506 . 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 6
_Distance_constraint_stats_list.Viol_total 0.674
_Distance_constraint_stats_list.Viol_max 0.217
_Distance_constraint_stats_list.Viol_rms 0.0580
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0259
_Distance_constraint_stats_list.Viol_average_violations_only 0.1124
_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 0.122 0.122 1 0 "[ ]"
1 12 GLY 0.000 0.000 . 0 "[ ]"
1 13 LYS 0.083 0.083 1 0 "[ ]"
1 15 GLY 0.000 0.000 . 0 "[ ]"
1 16 LYS 0.083 0.083 1 0 "[ ]"
1 17 TYR 0.000 0.000 . 0 "[ ]"
1 18 CYS 0.217 0.217 1 0 "[ ]"
1 19 CYS 0.150 0.150 1 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 0.122 0.122 1 0 "[ ]"
1 28 CYS 0.217 0.217 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 0.091 0.091 1 0 "[ ]"
1 35 CYS 0.000 0.000 . 0 "[ ]"
1 36 ASN 0.000 0.000 . 0 "[ ]"
1 38 ASN 0.091 0.091 1 0 "[ ]"
1 39 CYS 0.160 0.150 1 0 "[ ]"
1 40 THR 0.010 0.010 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 3.831 3.831 3.831 . 0 0 "[ ]" 2
2 1 32 LYS H 1 35 CYS H 4.200 3.400 5.000 4.768 4.768 4.768 . 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 3.510 3.510 3.510 0.010 1 0 "[ ]" 2
5 1 33 ALA HA 1 35 CYS H 4.200 3.600 4.800 3.740 3.740 3.740 . 0 0 "[ ]" 2
6 1 13 LYS HB3 1 16 LYS H 4.200 . 5.000 5.083 5.083 5.083 0.083 1 0 "[ ]" 2
7 1 21 PRO QB 1 22 ILE H 4.200 . 4.500 3.779 3.779 3.779 . 0 0 "[ ]" 2
8 1 34 ILE H 1 38 ASN HB2 4.200 . 5.000 5.091 5.091 5.091 0.091 1 0 "[ ]" 2
9 1 33 ALA MB 1 35 CYS H 4.200 . 6.000 4.010 4.010 4.010 . 0 0 "[ ]" 2
10 1 31 SER QB 1 35 CYS H 4.200 2.400 5.000 3.836 3.836 3.836 . 0 0 "[ ]" 2
11 1 9 THR MG 1 12 GLY H 4.200 . 6.000 3.030 3.030 3.030 . 0 0 "[ ]" 2
12 1 30 ASP H 1 34 ILE MG 4.200 . 6.000 3.440 3.440 3.440 . 0 0 "[ ]" 2
13 1 31 SER H 1 34 ILE MG 4.200 . 6.000 3.409 3.409 3.409 . 0 0 "[ ]" 2
14 1 32 LYS QG 1 33 ALA H 4.200 . 5.000 1.981 1.981 1.981 . 0 0 "[ ]" 2
15 1 5 CYS QB 1 19 CYS HA 4.200 . 5.000 4.097 4.097 4.097 . 0 0 "[ ]" 2
16 1 36 ASN HA 1 39 CYS QB 4.200 2.500 4.400 2.718 2.718 2.718 . 0 0 "[ ]" 2
17 1 15 GLY QA 1 16 LYS QG 4.200 . 5.000 3.369 3.369 3.369 . 0 0 "[ ]" 2
18 1 5 CYS HB3 1 35 CYS HB3 4.200 . 5.000 4.258 4.258 4.258 . 0 0 "[ ]" 2
19 1 5 CYS HB2 1 35 CYS HB3 4.200 . 5.000 3.667 3.667 3.667 . 0 0 "[ ]" 2
20 1 11 CYS HB3 1 26 CYS HB2 4.200 . 5.000 5.122 5.122 5.122 0.122 1 0 "[ ]" 2
21 1 18 CYS HB3 1 28 CYS HB3 4.200 . 5.000 4.473 4.473 4.473 . 0 0 "[ ]" 2
22 1 18 CYS HB3 1 28 CYS HB2 4.200 . 5.000 5.217 5.217 5.217 0.217 1 0 "[ ]" 2
23 1 19 CYS HB2 1 39 CYS HB2 3.300 . 3.500 3.650 3.650 3.650 0.150 1 0 "[ ]" 2
24 1 29 TYR QD 1 34 ILE HB 3.000 . 5.000 3.840 3.840 3.840 . 0 0 "[ ]" 2
25 1 17 TYR QE 1 32 LYS HB3 4.200 . 6.000 3.109 3.109 3.109 . 0 0 "[ ]" 2
26 1 17 TYR QE 1 32 LYS QG 4.200 . 5.400 4.497 4.497 4.497 . 0 0 "[ ]" 2
stop_
save_
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