NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
613159 |
5tlr   |
30190 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5tlr
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 1198
_Distance_constraint_stats_list.Viol_total 1693.815
_Distance_constraint_stats_list.Viol_max 1.323
_Distance_constraint_stats_list.Viol_rms 0.0442
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0112
_Distance_constraint_stats_list.Viol_average_violations_only 0.0707
_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 2 CYS 2.139 0.135 5 0 "[ . 1 . 2]"
1 3 LEU 5.153 0.135 5 0 "[ . 1 . 2]"
1 4 GLY 3.112 0.122 2 0 "[ . 1 . 2]"
1 5 ILE 9.369 0.176 13 0 "[ . 1 . 2]"
1 6 TRP 7.562 0.150 2 0 "[ . 1 . 2]"
1 7 LYS 11.344 0.199 2 0 "[ . 1 . 2]"
1 8 ALA 0.726 0.097 9 0 "[ . 1 . 2]"
1 9 CYS 3.003 0.168 16 0 "[ . 1 . 2]"
1 10 ASN 7.039 0.180 2 0 "[ . 1 . 2]"
1 11 PRO 1.155 0.081 17 0 "[ . 1 . 2]"
1 12 SER 1.605 0.087 12 0 "[ . 1 . 2]"
1 13 ASN 1.279 0.122 11 0 "[ . 1 . 2]"
1 14 ASP 3.056 0.122 11 0 "[ . 1 . 2]"
1 15 GLN 1.945 0.119 18 0 "[ . 1 . 2]"
1 16 CYS 3.236 0.071 6 0 "[ . 1 . 2]"
1 17 CYS 5.011 0.153 10 0 "[ . 1 . 2]"
1 18 LYS 11.612 1.323 14 7 "[** . -* *+. * 2]"
1 19 SER 0.611 0.063 14 0 "[ . 1 . 2]"
1 20 SER 5.275 0.188 8 0 "[ . 1 . 2]"
1 21 LYS 4.773 0.213 5 0 "[ . 1 . 2]"
1 22 LEU 16.285 1.323 14 7 "[** . -* *+. * 2]"
1 23 VAL 5.884 0.192 3 0 "[ . 1 . 2]"
1 24 CYS 0.788 0.159 16 0 "[ . 1 . 2]"
1 25 SER 3.241 0.144 18 0 "[ . 1 . 2]"
1 26 ARG 3.759 0.164 9 0 "[ . 1 . 2]"
1 27 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 THR 4.799 0.164 9 0 "[ . 1 . 2]"
1 29 ARG 2.136 0.177 15 0 "[ . 1 . 2]"
1 30 TRP 4.798 0.153 14 0 "[ . 1 . 2]"
1 31 CYS 6.309 0.153 14 0 "[ . 1 . 2]"
1 32 LYS 2.713 0.136 4 0 "[ . 1 . 2]"
1 33 TRP 3.127 0.149 6 0 "[ . 1 . 2]"
1 34 GLN 0.717 0.118 1 0 "[ . 1 . 2]"
1 35 ILE 0.217 0.046 19 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 2 CYS H 1 2 CYS HB2 3.950 . 3.950 3.036 2.389 3.922 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS H 1 2 CYS HB3 3.950 . 3.950 3.719 2.961 4.009 0.059 13 0 "[ . 1 . 2]" 1
3 1 2 CYS HA 1 2 CYS HB2 3.020 . 3.020 2.912 2.497 3.025 0.005 17 0 "[ . 1 . 2]" 1
4 1 2 CYS HA 1 2 CYS HB3 3.020 . 3.020 2.433 2.330 2.522 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS HA 1 3 LEU H 2.710 . 2.710 2.519 2.285 2.714 0.004 11 0 "[ . 1 . 2]" 1
6 1 2 CYS HB2 1 3 LEU H 3.240 . 3.240 3.023 1.800 3.375 0.135 5 0 "[ . 1 . 2]" 1
7 1 2 CYS HB3 1 3 LEU H 3.240 . 3.240 2.329 2.012 3.367 0.127 11 0 "[ . 1 . 2]" 1
8 1 3 LEU H 1 3 LEU HB2 3.580 . 3.580 2.526 2.415 2.656 . 0 0 "[ . 1 . 2]" 1
9 1 3 LEU H 1 3 LEU HB3 3.580 . 3.580 3.643 3.589 3.701 0.121 18 0 "[ . 1 . 2]" 1
10 1 3 LEU HA 1 4 GLY H 2.590 . 2.590 2.345 2.040 2.619 0.029 8 0 "[ . 1 . 2]" 1
11 1 4 GLY HA2 1 5 ILE H 2.870 . 2.870 2.399 2.200 2.626 . 0 0 "[ . 1 . 2]" 1
12 1 4 GLY HA3 1 5 ILE H 2.870 . 2.870 2.599 2.355 2.869 . 0 0 "[ . 1 . 2]" 1
13 1 5 ILE H 1 5 ILE HB 2.740 . 2.740 2.668 2.564 2.755 0.015 15 0 "[ . 1 . 2]" 1
14 1 5 ILE HA 1 6 TRP H 3.300 . 3.300 3.390 3.370 3.412 0.112 6 0 "[ . 1 . 2]" 1
15 1 5 ILE HB 1 6 TRP H 4.200 . 4.200 4.059 3.957 4.128 . 0 0 "[ . 1 . 2]" 1
16 1 3 LEU H 1 4 GLY H 4.200 . 4.200 4.236 4.096 4.313 0.113 16 0 "[ . 1 . 2]" 1
17 1 6 TRP H 1 6 TRP HB2 4.010 . 4.010 2.384 2.307 2.442 . 0 0 "[ . 1 . 2]" 1
18 1 6 TRP H 1 6 TRP HA 2.740 . 2.740 2.853 2.836 2.870 0.130 4 0 "[ . 1 . 2]" 1
19 1 6 TRP H 1 6 TRP HB3 4.010 . 4.010 3.620 3.579 3.655 . 0 0 "[ . 1 . 2]" 1
20 1 6 TRP HA 1 7 LYS H 3.550 . 3.550 3.055 2.986 3.247 . 0 0 "[ . 1 . 2]" 1
21 1 7 LYS H 1 7 LYS HB3 3.390 . 3.390 3.540 3.447 3.589 0.199 2 0 "[ . 1 . 2]" 1
22 1 7 LYS H 1 7 LYS HB2 3.390 . 3.390 2.313 2.244 2.397 . 0 0 "[ . 1 . 2]" 1
23 1 7 LYS HA 1 8 ALA H 2.590 . 2.590 2.178 2.047 2.357 . 0 0 "[ . 1 . 2]" 1
24 1 8 ALA HA 1 9 CYS H 2.560 . 2.560 2.088 2.041 2.168 . 0 0 "[ . 1 . 2]" 1
25 1 9 CYS H 1 9 CYS HB2 3.890 . 3.890 3.527 3.480 3.617 . 0 0 "[ . 1 . 2]" 1
26 1 9 CYS H 1 9 CYS HB3 3.890 . 3.890 3.006 2.797 3.218 . 0 0 "[ . 1 . 2]" 1
27 1 9 CYS HA 1 10 ASN H 3.050 . 3.050 2.631 2.456 2.716 . 0 0 "[ . 1 . 2]" 1
28 1 9 CYS HB2 1 10 ASN H 3.400 . 3.400 1.841 1.814 1.881 . 0 0 "[ . 1 . 2]" 1
29 1 10 ASN H 1 10 ASN HB2 3.390 . 3.390 2.343 2.246 2.400 . 0 0 "[ . 1 . 2]" 1
30 1 10 ASN H 1 10 ASN HB3 3.390 . 3.390 3.538 3.469 3.570 0.180 2 0 "[ . 1 . 2]" 1
31 1 10 ASN HA 1 12 SER H 4.110 . 4.110 3.737 3.441 3.888 . 0 0 "[ . 1 . 2]" 1
32 1 11 PRO HB2 1 12 SER H 3.830 . 3.830 2.541 2.492 2.623 . 0 0 "[ . 1 . 2]" 1
33 1 11 PRO HB3 1 12 SER H 3.830 . 3.830 3.888 3.858 3.911 0.081 17 0 "[ . 1 . 2]" 1
34 1 13 ASN HA 1 14 ASP H 2.740 . 2.740 2.338 2.097 2.745 0.005 14 0 "[ . 1 . 2]" 1
35 1 14 ASP H 1 14 ASP HB2 2.900 . 2.900 2.674 2.485 2.951 0.051 11 0 "[ . 1 . 2]" 1
36 1 14 ASP H 1 14 ASP HB3 2.900 . 2.900 2.405 2.273 2.527 . 0 0 "[ . 1 . 2]" 1
37 1 14 ASP HB3 1 15 GLN H 4.260 . 4.260 4.248 4.092 4.305 0.045 7 0 "[ . 1 . 2]" 1
38 1 14 ASP HB2 1 15 GLN H 4.260 . 4.260 4.148 3.891 4.286 0.026 5 0 "[ . 1 . 2]" 1
39 1 14 ASP HA 1 15 GLN H 2.740 . 2.740 2.080 2.025 2.160 . 0 0 "[ . 1 . 2]" 1
40 1 15 GLN HA 1 16 CYS H 3.550 . 3.550 3.550 3.507 3.571 0.021 17 0 "[ . 1 . 2]" 1
41 1 16 CYS H 1 16 CYS HB2 3.520 . 3.520 2.960 2.919 2.994 . 0 0 "[ . 1 . 2]" 1
42 1 16 CYS H 1 16 CYS HB3 3.900 . 3.900 3.570 3.489 3.938 0.038 18 0 "[ . 1 . 2]" 1
43 1 15 GLN H 1 16 CYS H 3.140 . 3.140 2.432 1.781 2.663 . 0 0 "[ . 1 . 2]" 1
44 1 26 ARG H 1 27 LYS H 3.240 . 3.240 2.126 1.637 2.522 . 0 0 "[ . 1 . 2]" 1
45 1 16 CYS HA 1 17 CYS H 3.050 . 3.050 3.017 2.905 3.116 0.066 12 0 "[ . 1 . 2]" 1
46 1 17 CYS H 1 18 LYS H 4.380 . 4.380 4.116 3.972 4.312 . 0 0 "[ . 1 . 2]" 1
47 1 17 CYS H 1 17 CYS HB3 3.420 . 3.420 2.749 2.653 2.922 . 0 0 "[ . 1 . 2]" 1
48 1 16 CYS HB3 1 17 CYS H 3.420 . 3.420 2.427 1.865 2.663 . 0 0 "[ . 1 . 2]" 1
49 1 17 CYS H 1 17 CYS HB2 3.420 . 3.420 2.570 2.453 2.689 . 0 0 "[ . 1 . 2]" 1
50 1 17 CYS HA 1 18 LYS H 2.650 . 2.650 2.049 1.968 2.159 . 0 0 "[ . 1 . 2]" 1
51 1 18 LYS HA 1 19 SER H 3.360 . 3.360 3.386 3.330 3.423 0.063 14 0 "[ . 1 . 2]" 1
52 1 19 SER H 1 19 SER HB3 3.760 . 3.760 3.281 2.454 3.612 . 0 0 "[ . 1 . 2]" 1
53 1 20 SER H 1 20 SER HB2 3.760 . 3.760 2.569 2.438 2.928 . 0 0 "[ . 1 . 2]" 1
54 1 20 SER H 1 20 SER HB3 3.760 . 3.760 3.494 2.494 3.725 . 0 0 "[ . 1 . 2]" 1
55 1 19 SER H 1 20 SER H 3.550 . 3.550 2.613 2.413 2.784 . 0 0 "[ . 1 . 2]" 1
56 1 20 SER HA 1 21 LYS H 3.390 . 3.390 3.194 3.093 3.344 . 0 0 "[ . 1 . 2]" 1
57 1 21 LYS H 1 21 LYS HA 2.590 . 2.590 2.178 2.108 2.218 . 0 0 "[ . 1 . 2]" 1
58 1 21 LYS H 1 21 LYS HB2 3.980 . 3.980 3.578 3.533 3.627 . 0 0 "[ . 1 . 2]" 1
59 1 21 LYS H 1 21 LYS HB3 3.980 . 3.980 3.995 3.947 4.013 0.033 6 0 "[ . 1 . 2]" 1
60 1 22 LEU H 1 22 LEU HB2 3.360 . 3.360 2.340 2.099 2.417 . 0 0 "[ . 1 . 2]" 1
61 1 21 LYS HA 1 22 LEU H 3.080 . 3.080 2.716 2.497 2.904 . 0 0 "[ . 1 . 2]" 1
62 1 21 LYS H 1 22 LEU H 3.240 . 3.240 2.835 2.585 3.032 . 0 0 "[ . 1 . 2]" 1
63 1 22 LEU HA 1 23 VAL H 2.680 . 2.680 2.047 1.919 2.296 . 0 0 "[ . 1 . 2]" 1
64 1 23 VAL H 1 23 VAL HB 3.760 . 3.760 3.573 2.641 3.824 0.064 11 0 "[ . 1 . 2]" 1
65 1 23 VAL HA 1 23 VAL HB 2.990 . 2.990 2.513 2.354 3.019 0.029 8 0 "[ . 1 . 2]" 1
66 1 23 VAL HA 1 24 CYS H 2.650 . 2.650 2.387 2.068 2.636 . 0 0 "[ . 1 . 2]" 1
67 1 24 CYS H 1 24 CYS HB2 3.080 . 3.080 2.722 2.529 2.961 . 0 0 "[ . 1 . 2]" 1
68 1 24 CYS H 1 24 CYS HB3 3.080 . 3.080 2.475 2.357 2.558 . 0 0 "[ . 1 . 2]" 1
69 1 24 CYS HA 1 25 SER H 2.740 . 2.740 2.157 2.098 2.237 . 0 0 "[ . 1 . 2]" 1
70 1 30 TRP HA 1 31 CYS H 2.800 . 2.800 2.444 2.264 2.558 . 0 0 "[ . 1 . 2]" 1
71 1 29 ARG H 1 30 TRP H 3.420 . 3.420 3.037 2.799 3.290 . 0 0 "[ . 1 . 2]" 1
72 1 29 ARG HA 1 30 TRP H 3.270 . 3.270 2.460 2.107 3.236 . 0 0 "[ . 1 . 2]" 1
73 1 30 TRP HB3 1 31 CYS H 3.330 . 3.330 3.432 3.399 3.483 0.153 14 0 "[ . 1 . 2]" 1
74 1 31 CYS H 1 31 CYS HB2 3.330 . 3.330 2.183 2.072 2.678 . 0 0 "[ . 1 . 2]" 1
75 1 31 CYS HA 1 32 LYS H 2.710 . 2.710 2.163 2.079 2.278 . 0 0 "[ . 1 . 2]" 1
76 1 20 SER H 1 21 LYS H 3.020 . 3.020 2.104 2.000 2.166 . 0 0 "[ . 1 . 2]" 1
77 1 30 TRP HA 1 30 TRP HB2 3.020 . 3.020 2.455 2.385 2.492 . 0 0 "[ . 1 . 2]" 1
78 1 30 TRP HA 1 30 TRP HB3 3.020 . 3.020 2.439 2.394 2.557 . 0 0 "[ . 1 . 2]" 1
79 1 33 TRP HA 1 34 GLN H 3.330 . 3.330 2.497 2.141 3.448 0.118 1 0 "[ . 1 . 2]" 1
80 1 3 LEU H 1 16 CYS HA 3.140 . 3.140 3.173 3.138 3.208 0.068 2 0 "[ . 1 . 2]" 1
81 1 17 CYS HB3 1 20 SER H 4.100 . 4.100 2.736 2.581 2.946 . 0 0 "[ . 1 . 2]" 1
82 1 17 CYS HB2 1 20 SER H 4.100 . 4.100 4.170 4.121 4.232 0.132 11 0 "[ . 1 . 2]" 1
83 1 12 SER H 1 13 ASN H 3.110 . 3.110 2.570 2.449 2.766 . 0 0 "[ . 1 . 2]" 1
84 1 6 TRP H 1 7 LYS H 3.480 . 3.480 2.580 2.478 2.713 . 0 0 "[ . 1 . 2]" 1
85 1 13 ASN H 1 14 ASP H 3.700 . 3.700 2.967 2.343 3.436 . 0 0 "[ . 1 . 2]" 1
86 1 29 ARG H 1 29 ARG HA 2.710 . 2.710 2.240 2.151 2.708 . 0 0 "[ . 1 . 2]" 1
87 1 29 ARG H 1 29 ARG HB3 3.670 . 3.670 3.529 3.251 3.650 . 0 0 "[ . 1 . 2]" 1
88 1 28 THR H 1 29 ARG H 3.020 . 3.020 2.173 1.842 3.129 0.109 7 0 "[ . 1 . 2]" 1
89 1 28 THR HA 1 29 ARG H 3.390 . 3.390 3.373 3.264 3.454 0.064 19 0 "[ . 1 . 2]" 1
90 1 7 LYS H 1 31 CYS H 3.580 . 3.580 3.230 3.049 3.395 . 0 0 "[ . 1 . 2]" 1
91 1 22 LEU HB2 1 23 VAL H 3.830 . 3.830 3.850 3.501 4.019 0.189 11 0 "[ . 1 . 2]" 1
92 1 24 CYS HB3 1 25 SER H 4.170 . 4.170 4.051 3.903 4.177 0.007 16 0 "[ . 1 . 2]" 1
93 1 24 CYS HB2 1 25 SER H 4.170 . 4.170 4.117 3.877 4.180 0.010 8 0 "[ . 1 . 2]" 1
94 1 31 CYS H 1 31 CYS HB3 3.330 . 3.330 3.377 2.762 3.476 0.146 7 0 "[ . 1 . 2]" 1
95 1 31 CYS HB3 1 32 LYS H 4.350 . 4.350 3.240 2.948 3.783 . 0 0 "[ . 1 . 2]" 1
96 1 23 VAL HB 1 24 CYS H 3.610 . 3.610 2.729 2.127 3.769 0.159 16 0 "[ . 1 . 2]" 1
97 1 26 ARG H 1 28 THR H 3.240 . 3.240 3.300 3.248 3.363 0.123 7 0 "[ . 1 . 2]" 1
98 1 18 LYS HA 1 22 LEU H 8.000 . 8.000 3.422 2.657 4.061 . 0 0 "[ . 1 . 2]" 1
99 1 23 VAL H 1 32 LYS H 3.210 . 3.210 3.039 2.890 3.241 0.031 10 0 "[ . 1 . 2]" 1
100 1 28 THR HA 1 28 THR HB 2.900 . 2.900 2.660 2.488 3.018 0.118 19 0 "[ . 1 . 2]" 1
101 1 7 LYS HB2 1 8 ALA H 3.890 . 3.890 3.906 3.742 3.987 0.097 9 0 "[ . 1 . 2]" 1
102 1 7 LYS HB3 1 8 ALA H 3.890 . 3.890 2.698 2.472 2.930 . 0 0 "[ . 1 . 2]" 1
103 1 9 CYS HB3 1 10 ASN H 3.170 . 3.170 3.313 3.290 3.338 0.168 16 0 "[ . 1 . 2]" 1
104 1 16 CYS HB2 1 17 CYS H 3.420 . 3.420 3.454 3.383 3.491 0.071 6 0 "[ . 1 . 2]" 1
105 1 22 LEU H 1 22 LEU HB3 3.360 . 3.360 3.484 3.404 3.513 0.153 9 0 "[ . 1 . 2]" 1
106 1 22 LEU HB3 1 23 VAL H 3.830 . 3.830 2.937 2.439 3.176 . 0 0 "[ . 1 . 2]" 1
107 1 25 SER H 1 25 SER HA 2.710 . 2.710 2.818 2.795 2.841 0.131 15 0 "[ . 1 . 2]" 1
108 1 25 SER H 1 25 SER HB2 3.300 . 3.300 2.584 2.262 2.790 . 0 0 "[ . 1 . 2]" 1
109 1 25 SER H 1 25 SER HB3 3.300 . 3.300 2.696 2.354 3.444 0.144 18 0 "[ . 1 . 2]" 1
110 1 26 ARG H 1 26 ARG HB2 2.990 . 2.990 2.740 2.467 2.979 . 0 0 "[ . 1 . 2]" 1
111 1 26 ARG H 1 26 ARG HB3 2.990 . 2.990 2.465 2.292 2.664 . 0 0 "[ . 1 . 2]" 1
112 1 29 ARG H 1 29 ARG HB2 3.670 . 3.670 3.031 2.864 3.522 . 0 0 "[ . 1 . 2]" 1
113 1 30 TRP HB2 1 31 CYS H 3.080 . 3.080 1.990 1.907 2.166 . 0 0 "[ . 1 . 2]" 1
114 1 31 CYS HB2 1 32 LYS H 4.350 . 4.350 4.225 4.096 4.379 0.029 6 0 "[ . 1 . 2]" 1
115 1 33 TRP H 1 33 TRP HB3 3.170 . 3.170 2.677 2.531 2.917 . 0 0 "[ . 1 . 2]" 1
116 1 33 TRP H 1 33 TRP HB2 3.490 . 3.490 2.737 2.344 3.639 0.149 6 0 "[ . 1 . 2]" 1
117 1 26 ARG HA 1 28 THR H 4.390 . 4.390 4.225 3.517 4.482 0.092 17 0 "[ . 1 . 2]" 1
118 1 7 LYS H 1 30 TRP HA 4.010 . 4.010 4.089 4.056 4.153 0.143 15 0 "[ . 1 . 2]" 1
119 1 10 ASN H 1 14 ASP HA 4.110 . 4.110 4.113 3.502 4.224 0.114 8 0 "[ . 1 . 2]" 1
120 1 25 SER H 1 30 TRP H 3.830 . 3.830 2.769 2.346 3.774 . 0 0 "[ . 1 . 2]" 1
121 1 3 LEU H 1 17 CYS H 3.700 . 3.700 3.246 2.896 3.677 . 0 0 "[ . 1 . 2]" 1
122 1 5 ILE H 1 6 TRP H 3.860 . 3.860 2.598 2.471 2.709 . 0 0 "[ . 1 . 2]" 1
123 1 5 ILE H 1 7 LYS H 3.980 . 3.980 3.997 3.896 4.068 0.088 15 0 "[ . 1 . 2]" 1
124 1 5 ILE HA 1 7 LYS H 3.450 . 3.450 3.577 3.513 3.626 0.176 13 0 "[ . 1 . 2]" 1
125 1 24 CYS HA 1 32 LYS H 3.760 . 3.760 3.416 2.909 3.629 . 0 0 "[ . 1 . 2]" 1
126 1 6 TRP HA 1 31 CYS H 4.230 . 4.230 3.785 3.378 4.235 0.005 8 0 "[ . 1 . 2]" 1
127 1 30 TRP HA 1 31 CYS HA 4.010 . 4.010 4.055 4.023 4.088 0.078 1 0 "[ . 1 . 2]" 1
128 1 3 LEU H 1 17 CYS HA 4.070 . 4.070 3.403 2.969 4.111 0.041 6 0 "[ . 1 . 2]" 1
129 1 17 CYS HA 1 19 SER H 4.550 . 4.550 3.279 3.128 3.521 . 0 0 "[ . 1 . 2]" 1
130 1 13 ASN H 1 14 ASP HA 3.790 . 3.790 3.851 3.803 3.912 0.122 11 0 "[ . 1 . 2]" 1
131 1 25 SER H 1 32 LYS H 4.230 . 4.230 3.996 3.623 4.258 0.028 18 0 "[ . 1 . 2]" 1
132 1 20 SER H 1 21 LYS HA 4.110 . 4.110 4.182 4.142 4.234 0.124 13 0 "[ . 1 . 2]" 1
133 1 2 CYS H 1 3 LEU H 4.380 . 4.380 4.347 4.204 4.443 0.063 5 0 "[ . 1 . 2]" 1
134 1 9 CYS H 1 10 ASN H 4.600 . 4.600 4.357 4.313 4.388 . 0 0 "[ . 1 . 2]" 1
135 1 22 LEU H 1 23 VAL H 4.010 . 4.010 4.161 4.106 4.202 0.192 3 0 "[ . 1 . 2]" 1
136 1 33 TRP H 1 34 GLN H 4.760 . 4.760 4.077 1.966 4.619 . 0 0 "[ . 1 . 2]" 1
137 1 9 CYS H 1 29 ARG HA 4.510 . 4.510 4.020 3.721 4.231 . 0 0 "[ . 1 . 2]" 1
138 1 25 SER H 1 31 CYS HA 3.580 . 3.580 3.210 2.854 3.497 . 0 0 "[ . 1 . 2]" 1
139 1 19 SER H 1 19 SER HB2 3.760 . 3.760 2.536 2.358 2.622 . 0 0 "[ . 1 . 2]" 1
140 1 3 LEU H 1 3 LEU HG 3.210 . 3.210 3.002 2.562 3.254 0.044 5 0 "[ . 1 . 2]" 1
141 1 3 LEU HA 1 3 LEU HG 3.700 . 3.700 3.206 3.029 3.317 . 0 0 "[ . 1 . 2]" 1
142 1 10 ASN HA 1 11 PRO HD2 3.300 . 3.300 2.388 2.256 2.501 . 0 0 "[ . 1 . 2]" 1
143 1 10 ASN HA 1 11 PRO HD3 3.300 . 3.300 2.191 2.059 2.452 . 0 0 "[ . 1 . 2]" 1
144 1 15 GLN H 1 15 GLN HG2 4.850 . 4.850 4.181 2.457 4.925 0.075 2 0 "[ . 1 . 2]" 1
145 1 15 GLN H 1 15 GLN HG3 4.850 . 4.850 4.531 3.072 4.844 . 0 0 "[ . 1 . 2]" 1
146 1 18 LYS H 1 18 LYS HG2 4.010 . 4.010 2.816 1.944 3.837 . 0 0 "[ . 1 . 2]" 1
147 1 18 LYS H 1 18 LYS HG3 4.010 . 4.010 2.938 2.030 4.021 0.011 17 0 "[ . 1 . 2]" 1
148 1 18 LYS HA 1 18 LYS HG2 3.890 . 3.890 3.102 2.389 3.840 . 0 0 "[ . 1 . 2]" 1
149 1 18 LYS HA 1 18 LYS HG3 3.890 . 3.890 3.487 2.800 3.855 . 0 0 "[ . 1 . 2]" 1
150 1 21 LYS HA 1 21 LYS HD2 4.140 . 4.140 2.956 2.113 4.353 0.213 5 0 "[ . 1 . 2]" 1
151 1 22 LEU H 1 22 LEU HG 3.980 . 3.980 2.872 2.379 3.985 0.005 15 0 "[ . 1 . 2]" 1
152 1 22 LEU HA 1 22 LEU HG 3.760 . 3.760 3.103 2.331 3.399 . 0 0 "[ . 1 . 2]" 1
153 1 6 TRP HA 1 6 TRP HE3 3.480 . 3.480 2.335 2.089 2.520 . 0 0 "[ . 1 . 2]" 1
154 1 6 TRP HA 1 6 TRP HD1 4.350 . 4.350 4.392 4.278 4.450 0.100 5 0 "[ . 1 . 2]" 1
155 1 28 THR HB 1 30 TRP HD1 5.220 . 5.220 4.813 2.375 5.241 0.021 10 0 "[ . 1 . 2]" 1
156 1 32 LYS HG3 1 33 TRP H 4.910 . 4.910 4.837 4.280 5.000 0.090 17 0 "[ . 1 . 2]" 1
157 1 9 CYS H 1 29 ARG HG2 4.690 . 4.690 2.760 2.414 2.984 . 0 0 "[ . 1 . 2]" 1
158 1 9 CYS H 1 29 ARG HG3 4.690 . 4.690 3.332 2.889 3.940 . 0 0 "[ . 1 . 2]" 1
159 1 22 LEU HG 1 34 GLN H 5.280 . 5.280 4.886 3.358 5.380 0.100 11 0 "[ . 1 . 2]" 1
160 1 17 CYS H 1 22 LEU HB3 4.230 . 4.230 3.673 3.184 4.237 0.007 5 0 "[ . 1 . 2]" 1
161 1 30 TRP HA 1 30 TRP HD1 4.910 . 4.910 4.191 4.022 4.321 . 0 0 "[ . 1 . 2]" 1
162 1 16 CYS HB2 1 23 VAL HA 4.420 . 4.420 3.912 2.933 4.425 0.005 5 0 "[ . 1 . 2]" 1
163 1 16 CYS HB3 1 23 VAL HA 4.420 . 4.420 3.164 2.543 3.699 . 0 0 "[ . 1 . 2]" 1
164 1 32 LYS HG2 1 33 TRP H 4.910 . 4.910 4.544 3.988 5.012 0.102 6 0 "[ . 1 . 2]" 1
165 1 28 THR HB 1 30 TRP HE1 5.500 . 5.500 4.091 2.995 4.477 . 0 0 "[ . 1 . 2]" 1
166 1 3 LEU HG 1 16 CYS HA 4.970 . 4.970 2.413 2.197 2.777 . 0 0 "[ . 1 . 2]" 1
167 1 6 TRP H 1 6 TRP HE3 5.500 . 5.500 4.879 4.676 5.053 . 0 0 "[ . 1 . 2]" 1
168 1 17 CYS H 1 22 LEU HB2 4.230 . 4.230 2.369 1.947 2.838 . 0 0 "[ . 1 . 2]" 1
169 1 6 TRP HA 1 6 TRP HZ3 4.540 . 4.540 4.505 4.360 4.591 0.051 8 0 "[ . 1 . 2]" 1
170 1 3 LEU HG 1 17 CYS H 5.500 . 5.500 4.832 4.481 5.109 . 0 0 "[ . 1 . 2]" 1
171 1 33 TRP HZ2 1 34 GLN HG3 5.500 . 5.500 5.031 4.479 5.525 0.025 3 0 "[ . 1 . 2]" 1
172 1 33 TRP HZ2 1 34 GLN HG2 5.500 . 5.500 4.371 3.731 5.333 . 0 0 "[ . 1 . 2]" 1
173 1 30 TRP HD1 1 32 LYS HA 4.940 . 4.940 3.560 3.253 4.993 0.053 14 0 "[ . 1 . 2]" 1
174 1 9 CYS HB3 1 16 CYS H 5.500 . 5.500 4.554 4.139 5.133 . 0 0 "[ . 1 . 2]" 1
175 1 9 CYS HB2 1 16 CYS H 5.500 . 5.500 4.476 4.099 4.944 . 0 0 "[ . 1 . 2]" 1
176 1 23 VAL H 1 32 LYS HG2 5.500 . 5.500 5.132 3.911 5.636 0.136 4 0 "[ . 1 . 2]" 1
177 1 23 VAL H 1 32 LYS HG3 5.500 . 5.500 4.512 3.349 5.548 0.048 10 0 "[ . 1 . 2]" 1
178 1 33 TRP HE1 1 35 ILE HB 5.500 . 5.500 4.583 2.961 5.534 0.034 12 0 "[ . 1 . 2]" 1
179 1 21 LYS HA 1 21 LYS HD3 4.140 . 4.140 2.446 1.938 4.122 . 0 0 "[ . 1 . 2]" 1
180 1 33 TRP HD1 1 34 GLN H 5.500 . 5.500 3.091 2.253 4.026 . 0 0 "[ . 1 . 2]" 1
181 1 9 CYS H 1 29 ARG HB3 5.500 . 5.500 4.877 4.633 5.193 . 0 0 "[ . 1 . 2]" 1
182 1 9 CYS H 1 29 ARG HB2 5.500 . 5.500 5.255 5.056 5.477 . 0 0 "[ . 1 . 2]" 1
183 1 5 ILE H 1 5 ILE MG 4.010 . 4.010 1.871 1.793 1.952 . 0 0 "[ . 1 . 2]" 1
184 1 5 ILE MG 1 6 TRP H 6.180 . 6.180 2.278 2.086 2.424 . 0 0 "[ . 1 . 2]" 1
185 1 23 VAL MG1 1 24 CYS H 6.150 . 6.150 3.521 2.133 3.863 . 0 0 "[ . 1 . 2]" 1
186 1 23 VAL MG2 1 24 CYS H 6.150 . 6.150 3.284 2.143 4.067 . 0 0 "[ . 1 . 2]" 1
187 1 35 ILE H 1 35 ILE MD 5.340 . 5.340 3.793 3.160 4.533 . 0 0 "[ . 1 . 2]" 1
188 1 5 ILE MD 1 6 TRP H 5.680 . 5.680 4.557 4.337 4.778 . 0 0 "[ . 1 . 2]" 1
189 1 5 ILE MD 1 33 TRP H 5.310 . 5.310 3.549 2.834 3.863 . 0 0 "[ . 1 . 2]" 1
190 1 5 ILE MD 1 6 TRP HZ2 6.150 . 6.150 3.765 3.128 4.797 . 0 0 "[ . 1 . 2]" 1
191 1 22 LEU MD2 1 33 TRP HD1 6.520 . 6.520 3.988 1.932 6.059 . 0 0 "[ . 1 . 2]" 1
192 1 5 ILE MD 1 33 TRP HE1 6.020 . 6.020 4.648 2.268 5.822 . 0 0 "[ . 1 . 2]" 1
193 1 5 ILE MD 1 6 TRP HE1 5.930 . 5.930 3.605 2.814 4.204 . 0 0 "[ . 1 . 2]" 1
194 1 5 ILE MG 1 6 TRP HE1 5.680 . 5.680 3.109 2.901 3.381 . 0 0 "[ . 1 . 2]" 1
195 1 5 ILE MG 1 6 TRP HD1 4.440 . 4.440 2.547 2.259 2.842 . 0 0 "[ . 1 . 2]" 1
196 1 34 GLN H 1 35 ILE MD 5.500 . 5.500 5.187 4.763 5.537 0.037 14 0 "[ . 1 . 2]" 1
197 1 5 ILE MD 1 32 LYS HA 5.030 . 5.030 4.099 3.398 4.635 . 0 0 "[ . 1 . 2]" 1
198 1 22 LEU MD2 1 31 CYS HB3 7.040 . 7.040 3.450 1.897 4.601 . 0 0 "[ . 1 . 2]" 1
199 1 8 ALA MB 1 9 CYS H 4.220 . 4.220 3.268 2.925 3.425 . 0 0 "[ . 1 . 2]" 1
200 1 28 THR MG 1 30 TRP HE1 6.430 . 6.430 4.189 2.890 5.571 . 0 0 "[ . 1 . 2]" 1
201 1 33 TRP HZ2 1 35 ILE MD 6.330 . 6.330 4.405 2.324 6.331 0.001 5 0 "[ . 1 . 2]" 1
202 1 28 THR MG 1 30 TRP HH2 6.330 . 6.330 3.282 2.701 5.505 . 0 0 "[ . 1 . 2]" 1
203 1 5 ILE MD 1 33 TRP HD1 6.520 . 6.520 3.941 2.080 5.116 . 0 0 "[ . 1 . 2]" 1
204 1 5 ILE MD 1 33 TRP HZ2 6.520 . 6.520 5.428 4.328 6.061 . 0 0 "[ . 1 . 2]" 1
205 1 5 ILE MD 1 6 TRP HD1 6.520 . 6.520 4.535 3.956 4.966 . 0 0 "[ . 1 . 2]" 1
206 1 28 THR MG 1 29 ARG H 6.520 . 6.520 3.965 2.434 4.461 . 0 0 "[ . 1 . 2]" 1
207 1 22 LEU MD2 1 33 TRP HE1 6.520 . 6.520 4.822 3.553 6.321 . 0 0 "[ . 1 . 2]" 1
208 1 5 ILE MG 1 33 TRP HZ2 6.430 . 6.430 6.308 6.013 6.490 0.060 3 0 "[ . 1 . 2]" 1
209 1 22 LEU MD2 1 31 CYS HB2 7.040 . 7.040 4.617 2.905 5.875 . 0 0 "[ . 1 . 2]" 1
210 1 22 LEU MD1 1 33 TRP HD1 6.520 . 6.520 5.313 2.194 6.610 0.090 9 0 "[ . 1 . 2]" 1
211 1 22 LEU MD1 1 33 TRP HE1 6.520 . 6.520 5.851 3.724 6.540 0.020 17 0 "[ . 1 . 2]" 1
212 1 22 LEU MD1 1 31 CYS HB2 7.040 . 7.040 4.040 2.963 5.632 . 0 0 "[ . 1 . 2]" 1
213 1 28 THR MG 1 29 ARG HB3 6.120 . 6.120 5.390 2.959 6.001 . 0 0 "[ . 1 . 2]" 1
214 1 28 THR MG 1 29 ARG HB2 6.120 . 6.120 5.639 3.488 6.075 . 0 0 "[ . 1 . 2]" 1
215 1 5 ILE MG 1 6 TRP HE3 6.520 . 6.520 4.870 4.513 5.154 . 0 0 "[ . 1 . 2]" 1
216 1 33 TRP HE1 1 35 ILE MD 6.520 . 6.520 3.383 2.268 5.606 . 0 0 "[ . 1 . 2]" 1
217 1 2 CYS H 1 2 CYS QB 3.340 . 3.340 2.840 2.355 3.386 0.046 18 0 "[ . 1 . 2]" 1
218 1 2 CYS QB 1 3 LEU H 2.820 . 2.820 2.010 1.793 2.150 . 0 0 "[ . 1 . 2]" 1
219 1 2 CYS QB 1 17 CYS H 5.290 . 5.290 3.732 3.412 4.002 . 0 0 "[ . 1 . 2]" 1
220 1 2 CYS QB 1 17 CYS HA 3.530 . 3.530 2.599 1.889 3.109 . 0 0 "[ . 1 . 2]" 1
221 1 3 LEU H 1 3 LEU QB 2.820 . 2.820 2.482 2.379 2.600 . 0 0 "[ . 1 . 2]" 1
222 1 3 LEU H 1 16 CYS QB 4.820 . 4.820 4.545 4.340 4.771 . 0 0 "[ . 1 . 2]" 1
223 1 3 LEU QB 1 4 GLY H 3.560 . 3.560 2.455 1.747 3.231 . 0 0 "[ . 1 . 2]" 1
224 1 3 LEU QB 1 7 LYS QB 3.810 . 3.810 2.437 1.989 3.178 . 0 0 "[ . 1 . 2]" 1
225 1 3 LEU QB 1 16 CYS HA 3.210 . 3.210 2.343 1.969 2.927 . 0 0 "[ . 1 . 2]" 1
226 1 3 LEU QB 1 17 CYS H 5.340 . 5.340 3.582 2.917 3.916 . 0 0 "[ . 1 . 2]" 1
227 1 3 LEU QB 1 31 CYS H 5.340 . 5.340 5.158 4.861 5.400 0.060 1 0 "[ . 1 . 2]" 1
228 1 3 LEU HG 1 16 CYS QB 4.440 . 4.440 4.376 4.112 4.487 0.047 16 0 "[ . 1 . 2]" 1
229 1 3 LEU QD 1 9 CYS HA 4.950 . 4.950 2.413 2.105 3.269 . 0 0 "[ . 1 . 2]" 1
230 1 3 LEU QD 1 9 CYS QB 4.940 . 4.940 2.154 1.979 2.423 . 0 0 "[ . 1 . 2]" 1
231 1 3 LEU QD 1 10 ASN H 6.300 . 6.300 3.591 3.250 4.140 . 0 0 "[ . 1 . 2]" 1
232 1 3 LEU QD 1 15 GLN H 5.850 . 5.850 4.138 3.258 4.701 . 0 0 "[ . 1 . 2]" 1
233 1 3 LEU QD 1 15 GLN QG 6.160 . 6.160 4.353 2.207 5.168 . 0 0 "[ . 1 . 2]" 1
234 1 3 LEU QD 1 16 CYS H 6.420 . 6.420 2.817 2.006 3.321 . 0 0 "[ . 1 . 2]" 1
235 1 3 LEU QD 1 16 CYS HA 6.300 . 6.300 2.187 2.037 2.590 . 0 0 "[ . 1 . 2]" 1
236 1 3 LEU QD 1 16 CYS QB 5.220 . 5.220 2.911 2.665 3.404 . 0 0 "[ . 1 . 2]" 1
237 1 4 GLY H 1 7 LYS QB 4.000 . 4.000 2.436 1.791 2.974 . 0 0 "[ . 1 . 2]" 1
238 1 4 GLY H 1 7 LYS QG 3.910 . 3.910 2.367 1.714 3.555 . 0 0 "[ . 1 . 2]" 1
239 1 4 GLY QA 1 5 ILE HA 3.940 . 3.940 3.809 3.778 3.844 . 0 0 "[ . 1 . 2]" 1
240 1 4 GLY QA 1 5 ILE MG 6.200 . 6.200 3.482 3.359 3.609 . 0 0 "[ . 1 . 2]" 1
241 1 4 GLY QA 1 5 ILE QG 5.000 . 5.000 5.109 5.097 5.122 0.122 2 0 "[ . 1 . 2]" 1
242 1 5 ILE H 1 5 ILE QG 3.750 . 3.750 3.845 3.825 3.861 0.111 16 0 "[ . 1 . 2]" 1
243 1 5 ILE H 1 22 LEU QD 6.390 . 6.390 3.812 3.028 4.580 . 0 0 "[ . 1 . 2]" 1
244 1 5 ILE HA 1 5 ILE QG 3.290 . 3.290 2.393 2.336 2.472 . 0 0 "[ . 1 . 2]" 1
245 1 5 ILE HA 1 22 LEU QD 4.950 . 4.950 2.990 2.278 3.646 . 0 0 "[ . 1 . 2]" 1
246 1 5 ILE HB 1 22 LEU QD 4.860 . 4.860 2.922 2.096 3.572 . 0 0 "[ . 1 . 2]" 1
247 1 5 ILE HB 1 33 TRP QB 5.080 . 5.080 4.227 3.050 5.117 0.037 1 0 "[ . 1 . 2]" 1
248 1 5 ILE MG 1 6 TRP QB 6.150 . 6.150 3.358 3.232 3.619 . 0 0 "[ . 1 . 2]" 1
249 1 5 ILE MG 1 22 LEU QD 7.390 . 7.390 3.923 3.285 4.511 . 0 0 "[ . 1 . 2]" 1
250 1 5 ILE QG 1 6 TRP H 5.340 . 5.340 3.463 3.193 3.698 . 0 0 "[ . 1 . 2]" 1
251 1 5 ILE QG 1 6 TRP QB 4.720 . 4.720 4.412 4.123 4.725 0.005 4 0 "[ . 1 . 2]" 1
252 1 5 ILE QG 1 6 TRP HD1 5.340 . 5.340 4.528 4.048 4.900 . 0 0 "[ . 1 . 2]" 1
253 1 5 ILE QG 1 7 LYS H 5.340 . 5.340 4.542 4.362 4.741 . 0 0 "[ . 1 . 2]" 1
254 1 5 ILE QG 1 22 LEU QD 3.830 . 3.830 3.417 2.556 3.873 0.043 10 0 "[ . 1 . 2]" 1
255 1 5 ILE QG 1 31 CYS H 5.340 . 5.340 3.872 3.651 4.062 . 0 0 "[ . 1 . 2]" 1
256 1 5 ILE MD 1 22 LEU QD 6.920 . 6.920 3.658 2.889 4.232 . 0 0 "[ . 1 . 2]" 1
257 1 5 ILE MD 1 33 TRP QB 5.720 . 5.720 2.518 1.858 4.985 . 0 0 "[ . 1 . 2]" 1
258 1 6 TRP HA 1 30 TRP QB 4.530 . 4.530 2.541 2.239 2.930 . 0 0 "[ . 1 . 2]" 1
259 1 6 TRP QB 1 6 TRP HD1 3.270 . 3.270 2.487 2.419 2.551 . 0 0 "[ . 1 . 2]" 1
260 1 6 TRP QB 1 7 LYS H 3.470 . 3.470 3.582 3.530 3.620 0.150 2 0 "[ . 1 . 2]" 1
261 1 7 LYS H 1 7 LYS QB 2.740 . 2.740 2.284 2.220 2.363 . 0 0 "[ . 1 . 2]" 1
262 1 7 LYS H 1 7 LYS QG 3.450 . 3.450 2.852 2.575 3.469 0.019 15 0 "[ . 1 . 2]" 1
263 1 7 LYS H 1 31 CYS QB 3.350 . 3.350 3.383 3.322 3.431 0.081 3 0 "[ . 1 . 2]" 1
264 1 7 LYS QB 1 8 ALA H 3.090 . 3.090 2.651 2.442 2.858 . 0 0 "[ . 1 . 2]" 1
265 1 7 LYS QB 1 31 CYS H 5.340 . 5.340 4.376 4.027 4.688 . 0 0 "[ . 1 . 2]" 1
266 1 9 CYS H 1 9 CYS QB 3.270 . 3.270 2.847 2.695 3.003 . 0 0 "[ . 1 . 2]" 1
267 1 9 CYS H 1 29 ARG QG 4.080 . 4.080 2.622 2.376 2.841 . 0 0 "[ . 1 . 2]" 1
268 1 9 CYS H 1 29 ARG QD 4.590 . 4.590 4.471 4.057 4.622 0.032 6 0 "[ . 1 . 2]" 1
269 1 9 CYS QB 1 10 ASN H 2.770 . 2.770 1.833 1.807 1.870 . 0 0 "[ . 1 . 2]" 1
270 1 10 ASN H 1 10 ASN QB 2.820 . 2.820 2.312 2.221 2.365 . 0 0 "[ . 1 . 2]" 1
271 1 10 ASN H 1 11 PRO QD 5.320 . 5.320 3.900 3.762 4.039 . 0 0 "[ . 1 . 2]" 1
272 1 10 ASN HA 1 11 PRO QD 2.850 . 2.850 2.020 1.948 2.099 . 0 0 "[ . 1 . 2]" 1
273 1 10 ASN QB 1 11 PRO QB 4.990 . 4.990 4.849 4.676 4.981 . 0 0 "[ . 1 . 2]" 1
274 1 10 ASN QB 1 11 PRO QD 4.030 . 4.030 3.450 3.265 3.612 . 0 0 "[ . 1 . 2]" 1
275 1 10 ASN QB 1 13 ASN H 3.250 . 3.250 2.535 2.212 3.041 . 0 0 "[ . 1 . 2]" 1
276 1 10 ASN QD 1 12 SER QB 4.500 . 4.500 4.375 3.895 4.587 0.087 12 0 "[ . 1 . 2]" 1
277 1 10 ASN QD 1 13 ASN QB 4.330 . 4.330 3.116 2.232 4.342 0.012 11 0 "[ . 1 . 2]" 1
278 1 11 PRO QD 1 12 SER H 3.500 . 3.500 2.789 2.548 2.969 . 0 0 "[ . 1 . 2]" 1
279 1 11 PRO QD 1 13 ASN H 5.350 . 5.350 4.370 4.172 4.730 . 0 0 "[ . 1 . 2]" 1
280 1 12 SER H 1 12 SER QB 2.960 . 2.960 2.296 2.220 2.365 . 0 0 "[ . 1 . 2]" 1
281 1 12 SER QB 1 13 ASN H 3.620 . 3.620 3.332 2.973 3.642 0.022 1 0 "[ . 1 . 2]" 1
282 1 13 ASN H 1 13 ASN QB 3.260 . 3.260 2.768 2.637 3.280 0.020 10 0 "[ . 1 . 2]" 1
283 1 13 ASN QB 1 14 ASP H 4.060 . 4.060 3.913 3.762 4.011 . 0 0 "[ . 1 . 2]" 1
284 1 14 ASP QB 1 15 GLN H 3.720 . 3.720 3.736 3.548 3.810 0.090 5 0 "[ . 1 . 2]" 1
285 1 15 GLN H 1 15 GLN QB 3.040 . 3.040 2.722 2.483 3.107 0.067 7 0 "[ . 1 . 2]" 1
286 1 15 GLN H 1 15 GLN QG 4.200 . 4.200 3.847 2.363 4.121 . 0 0 "[ . 1 . 2]" 1
287 1 15 GLN H 1 16 CYS QB 3.560 . 3.560 3.445 3.223 3.607 0.047 10 0 "[ . 1 . 2]" 1
288 1 15 GLN QB 1 16 CYS H 3.760 . 3.760 2.152 1.827 3.423 . 0 0 "[ . 1 . 2]" 1
289 1 15 GLN QG 1 16 CYS QB 4.400 . 4.400 4.362 4.023 4.459 0.059 8 0 "[ . 1 . 2]" 1
290 1 15 GLN QE 1 18 LYS QG 5.180 . 5.180 4.388 2.804 5.299 0.119 18 0 "[ . 1 . 2]" 1
291 1 16 CYS H 1 16 CYS QB 2.790 . 2.790 2.823 2.792 2.849 0.059 15 0 "[ . 1 . 2]" 1
292 1 16 CYS QB 1 17 CYS H 2.850 . 2.850 2.379 1.857 2.584 . 0 0 "[ . 1 . 2]" 1
293 1 16 CYS QB 1 22 LEU QB 3.110 . 3.110 2.950 2.530 3.166 0.056 10 0 "[ . 1 . 2]" 1
294 1 16 CYS QB 1 22 LEU QD 5.770 . 5.770 4.145 3.852 4.425 . 0 0 "[ . 1 . 2]" 1
295 1 16 CYS QB 1 23 VAL HA 3.810 . 3.810 3.023 2.471 3.522 . 0 0 "[ . 1 . 2]" 1
296 1 16 CYS QB 1 24 CYS H 5.140 . 5.140 3.733 2.840 4.430 . 0 0 "[ . 1 . 2]" 1
297 1 17 CYS H 1 17 CYS QB 2.830 . 2.830 2.357 2.262 2.390 . 0 0 "[ . 1 . 2]" 1
298 1 17 CYS H 1 22 LEU QB 3.520 . 3.520 2.336 1.934 2.797 . 0 0 "[ . 1 . 2]" 1
299 1 17 CYS H 1 22 LEU QD 6.420 . 6.420 3.178 2.770 3.736 . 0 0 "[ . 1 . 2]" 1
300 1 17 CYS HA 1 17 CYS QB 2.620 . 2.620 2.446 2.409 2.496 . 0 0 "[ . 1 . 2]" 1
301 1 17 CYS QB 1 18 LYS H 3.610 . 3.610 3.741 3.702 3.763 0.153 10 0 "[ . 1 . 2]" 1
302 1 17 CYS QB 1 20 SER H 3.210 . 3.210 2.701 2.558 2.888 . 0 0 "[ . 1 . 2]" 1
303 1 17 CYS QB 1 20 SER QB 3.810 . 3.810 2.293 2.054 2.686 . 0 0 "[ . 1 . 2]" 1
304 1 17 CYS QB 1 22 LEU QB 3.270 . 3.270 2.665 2.039 3.293 0.023 5 0 "[ . 1 . 2]" 1
305 1 18 LYS H 1 18 LYS QB 2.880 . 2.880 2.570 2.334 2.824 . 0 0 "[ . 1 . 2]" 1
306 1 18 LYS H 1 18 LYS QD 4.270 . 4.270 3.823 3.476 4.224 . 0 0 "[ . 1 . 2]" 1
307 1 18 LYS HA 1 18 LYS QG 3.370 . 3.370 2.881 2.329 3.378 0.008 9 0 "[ . 1 . 2]" 1
308 1 18 LYS QB 1 19 SER H 3.650 . 3.650 3.102 2.426 3.692 0.042 9 0 "[ . 1 . 2]" 1
309 1 18 LYS QZ 1 22 LEU QD 7.350 . 7.350 7.297 5.039 8.673 1.323 14 7 "[** . -* *+. * 2]" 1
310 1 19 SER H 1 19 SER QB 3.190 . 3.190 2.426 2.199 2.551 . 0 0 "[ . 1 . 2]" 1
311 1 20 SER H 1 20 SER QB 2.970 . 2.970 2.457 2.363 2.557 . 0 0 "[ . 1 . 2]" 1
312 1 20 SER H 1 21 LYS QG 5.340 . 5.340 4.296 4.061 4.536 . 0 0 "[ . 1 . 2]" 1
313 1 20 SER QB 1 21 LYS QG 4.480 . 4.480 4.587 4.539 4.668 0.188 8 0 "[ . 1 . 2]" 1
314 1 20 SER QB 1 22 LEU H 4.030 . 4.030 3.613 3.051 4.021 . 0 0 "[ . 1 . 2]" 1
315 1 20 SER QB 1 22 LEU QB 3.750 . 3.750 3.669 2.983 3.821 0.071 2 0 "[ . 1 . 2]" 1
316 1 20 SER QB 1 22 LEU QD 5.560 . 5.560 2.258 1.875 2.538 . 0 0 "[ . 1 . 2]" 1
317 1 21 LYS H 1 21 LYS QB 3.320 . 3.320 3.338 3.297 3.371 0.051 13 0 "[ . 1 . 2]" 1
318 1 21 LYS H 1 21 LYS QG 3.450 . 3.450 2.711 2.547 2.910 . 0 0 "[ . 1 . 2]" 1
319 1 21 LYS H 1 21 LYS QD 4.650 . 4.650 2.972 2.750 4.437 . 0 0 "[ . 1 . 2]" 1
320 1 21 LYS HA 1 21 LYS QG 3.720 . 3.720 2.875 2.294 2.970 . 0 0 "[ . 1 . 2]" 1
321 1 21 LYS QB 1 22 LEU HG 4.970 . 4.970 4.794 4.445 5.074 0.104 2 0 "[ . 1 . 2]" 1
322 1 22 LEU H 1 22 LEU QB 2.800 . 2.800 2.306 2.081 2.376 . 0 0 "[ . 1 . 2]" 1
323 1 22 LEU H 1 22 LEU QD 4.250 . 4.250 3.037 2.504 3.312 . 0 0 "[ . 1 . 2]" 1
324 1 22 LEU HA 1 22 LEU QD 4.200 . 4.200 2.301 2.050 2.906 . 0 0 "[ . 1 . 2]" 1
325 1 22 LEU QB 1 22 LEU HG 2.420 . 2.420 2.347 2.250 2.478 0.058 11 0 "[ . 1 . 2]" 1
326 1 22 LEU QB 1 23 VAL H 3.090 . 3.090 2.847 2.395 3.063 . 0 0 "[ . 1 . 2]" 1
327 1 22 LEU QB 1 31 CYS QB 3.300 . 3.300 2.457 1.923 3.354 0.054 18 0 "[ . 1 . 2]" 1
328 1 22 LEU QB 1 32 LYS H 4.650 . 4.650 3.544 3.376 3.684 . 0 0 "[ . 1 . 2]" 1
329 1 22 LEU QD 1 23 VAL H 5.670 . 5.670 3.627 3.406 3.938 . 0 0 "[ . 1 . 2]" 1
330 1 22 LEU QD 1 31 CYS QB 4.630 . 4.630 2.491 1.872 3.112 . 0 0 "[ . 1 . 2]" 1
331 1 22 LEU MD1 1 31 CYS HB3 7.040 . 7.040 3.114 2.351 4.526 . 0 0 "[ . 1 . 2]" 1
332 1 22 LEU QD 1 32 LYS H 6.420 . 6.420 4.018 3.220 4.324 . 0 0 "[ . 1 . 2]" 1
333 1 22 LEU QD 1 32 LYS HA 5.500 . 5.500 4.204 2.442 4.669 . 0 0 "[ . 1 . 2]" 1
334 1 22 LEU QD 1 33 TRP H 5.640 . 5.640 3.799 2.100 4.221 . 0 0 "[ . 1 . 2]" 1
335 1 22 LEU QD 1 33 TRP HA 5.670 . 5.670 2.249 1.762 3.839 . 0 0 "[ . 1 . 2]" 1
336 1 22 LEU QD 1 33 TRP QB 5.380 . 5.380 3.260 2.125 3.998 . 0 0 "[ . 1 . 2]" 1
337 1 22 LEU QD 1 33 TRP HD1 5.110 . 5.110 3.836 1.926 5.141 0.031 2 0 "[ . 1 . 2]" 1
338 1 22 LEU QD 1 34 GLN H 5.910 . 5.910 2.851 2.037 4.984 . 0 0 "[ . 1 . 2]" 1
339 1 23 VAL H 1 23 VAL QG 4.220 . 4.220 2.106 1.964 2.450 . 0 0 "[ . 1 . 2]" 1
340 1 23 VAL QG 1 24 CYS H 4.670 . 4.670 2.885 2.124 3.431 . 0 0 "[ . 1 . 2]" 1
341 1 24 CYS QB 1 25 SER H 3.650 . 3.650 3.637 3.465 3.688 0.038 16 0 "[ . 1 . 2]" 1
342 1 25 SER H 1 25 SER QB 2.580 . 2.580 2.272 2.198 2.345 . 0 0 "[ . 1 . 2]" 1
343 1 25 SER HA 1 25 SER QB 2.650 . 2.650 2.341 2.277 2.410 . 0 0 "[ . 1 . 2]" 1
344 1 25 SER QB 1 26 ARG H 3.470 . 3.470 3.230 2.628 3.498 0.028 16 0 "[ . 1 . 2]" 1
345 1 25 SER QB 1 28 THR H 3.560 . 3.560 3.156 2.833 3.578 0.018 5 0 "[ . 1 . 2]" 1
346 1 25 SER QB 1 30 TRP H 3.530 . 3.530 2.077 1.734 2.434 . 0 0 "[ . 1 . 2]" 1
347 1 25 SER QB 1 32 LYS QG 4.860 . 4.860 2.591 1.968 3.923 . 0 0 "[ . 1 . 2]" 1
348 1 26 ARG H 1 26 ARG QG 5.000 . 5.000 4.015 3.942 4.156 . 0 0 "[ . 1 . 2]" 1
349 1 26 ARG QB 1 26 ARG QG 2.240 . 2.240 2.088 2.043 2.098 . 0 0 "[ . 1 . 2]" 1
350 1 26 ARG QB 1 28 THR H 4.200 . 4.200 4.303 4.207 4.364 0.164 9 0 "[ . 1 . 2]" 1
351 1 26 ARG QG 1 28 THR H 5.340 . 5.340 5.117 4.833 5.372 0.032 7 0 "[ . 1 . 2]" 1
352 1 27 LYS H 1 27 LYS QB 3.090 . 3.090 2.438 2.220 2.729 . 0 0 "[ . 1 . 2]" 1
353 1 27 LYS H 1 27 LYS QG 4.760 . 4.760 2.580 2.061 4.057 . 0 0 "[ . 1 . 2]" 1
354 1 28 THR MG 1 29 ARG QB 5.280 . 5.280 4.893 2.807 5.334 0.054 5 0 "[ . 1 . 2]" 1
355 1 29 ARG H 1 29 ARG QB 2.970 . 2.970 2.851 2.722 3.002 0.032 7 0 "[ . 1 . 2]" 1
356 1 29 ARG H 1 29 ARG QG 4.130 . 4.130 4.090 4.003 4.197 0.067 7 0 "[ . 1 . 2]" 1
357 1 29 ARG H 1 29 ARG QD 4.940 . 4.940 4.996 4.841 5.117 0.177 15 0 "[ . 1 . 2]" 1
358 1 29 ARG HA 1 29 ARG QG 3.600 . 3.600 2.417 2.364 2.497 . 0 0 "[ . 1 . 2]" 1
359 1 29 ARG QG 1 29 ARG QH1 4.620 . 4.620 3.741 2.853 3.897 . 0 0 "[ . 1 . 2]" 1
360 1 29 ARG QD 1 29 ARG QH1 3.270 . 3.270 1.969 1.807 2.090 . 0 0 "[ . 1 . 2]" 1
361 1 30 TRP H 1 30 TRP QB 3.550 . 3.550 3.302 3.016 3.433 . 0 0 "[ . 1 . 2]" 1
362 1 30 TRP QB 1 31 CYS H 2.650 . 2.650 1.977 1.897 2.145 . 0 0 "[ . 1 . 2]" 1
363 1 30 TRP HE1 1 32 LYS QB 5.340 . 5.340 4.808 2.796 5.371 0.031 2 0 "[ . 1 . 2]" 1
364 1 30 TRP HE1 1 32 LYS QG 5.340 . 5.340 3.978 2.982 4.746 . 0 0 "[ . 1 . 2]" 1
365 1 31 CYS H 1 31 CYS QB 2.710 . 2.710 2.145 2.055 2.434 . 0 0 "[ . 1 . 2]" 1
366 1 31 CYS H 1 32 LYS QG 5.340 . 5.340 5.274 4.997 5.464 0.124 15 0 "[ . 1 . 2]" 1
367 1 31 CYS QB 1 32 LYS H 3.630 . 3.630 3.136 2.885 3.512 . 0 0 "[ . 1 . 2]" 1
368 1 32 LYS H 1 32 LYS QB 3.330 . 3.330 2.581 2.352 3.189 . 0 0 "[ . 1 . 2]" 1
369 1 32 LYS H 1 32 LYS QG 4.020 . 4.020 2.372 1.986 2.774 . 0 0 "[ . 1 . 2]" 1
370 1 32 LYS QB 1 33 TRP H 3.080 . 3.080 2.879 2.583 3.115 0.035 20 0 "[ . 1 . 2]" 1
371 1 33 TRP H 1 33 TRP QB 2.720 . 2.720 2.379 2.203 2.798 0.078 1 0 "[ . 1 . 2]" 1
372 1 33 TRP QB 1 34 GLN H 3.970 . 3.970 3.359 2.722 3.712 . 0 0 "[ . 1 . 2]" 1
373 1 33 TRP HD1 1 34 GLN QB 5.340 . 5.340 4.857 4.304 5.304 . 0 0 "[ . 1 . 2]" 1
374 1 33 TRP HD1 1 34 GLN QG 4.290 . 4.290 3.336 2.859 3.967 . 0 0 "[ . 1 . 2]" 1
375 1 33 TRP HE1 1 34 GLN QB 5.340 . 5.340 5.198 4.962 5.429 0.089 11 0 "[ . 1 . 2]" 1
376 1 33 TRP HE1 1 34 GLN QG 4.790 . 4.790 3.119 2.833 3.452 . 0 0 "[ . 1 . 2]" 1
377 1 33 TRP HZ2 1 35 ILE QG 5.340 . 5.340 4.652 3.403 5.373 0.033 16 0 "[ . 1 . 2]" 1
378 1 34 GLN QB 1 35 ILE H 3.880 . 3.880 3.504 1.828 3.926 0.046 19 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 10
_Distance_constraint_stats_list.Viol_count 34
_Distance_constraint_stats_list.Viol_total 21.379
_Distance_constraint_stats_list.Viol_max 0.088
_Distance_constraint_stats_list.Viol_rms 0.0144
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0053
_Distance_constraint_stats_list.Viol_average_violations_only 0.0314
_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 4 GLY 0.059 0.026 11 0 "[ . 1 . 2]"
1 5 ILE 0.053 0.035 4 0 "[ . 1 . 2]"
1 7 LYS 0.059 0.026 11 0 "[ . 1 . 2]"
1 10 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 VAL 0.571 0.088 7 0 "[ . 1 . 2]"
1 25 SER 0.386 0.076 3 0 "[ . 1 . 2]"
1 30 TRP 0.386 0.076 3 0 "[ . 1 . 2]"
1 31 CYS 0.053 0.035 4 0 "[ . 1 . 2]"
1 32 LYS 0.571 0.088 7 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 4 GLY O 1 7 LYS H 2.050 . 2.300 2.190 2.012 2.326 0.026 11 0 "[ . 1 . 2]" 2
2 1 4 GLY O 1 7 LYS N 2.550 . 3.300 3.099 2.939 3.222 . 0 0 "[ . 1 . 2]" 2
3 1 25 SER H 1 30 TRP O 2.050 . 2.300 1.807 1.724 1.909 0.076 3 0 "[ . 1 . 2]" 2
4 1 25 SER N 1 30 TRP O 2.550 . 3.300 2.743 2.685 2.844 . 0 0 "[ . 1 . 2]" 2
5 1 10 ASN O 1 13 ASN H 2.050 . 2.300 2.007 1.820 2.199 . 0 0 "[ . 1 . 2]" 2
6 1 10 ASN O 1 13 ASN N 2.550 . 3.300 2.921 2.804 3.053 . 0 0 "[ . 1 . 2]" 2
7 1 5 ILE O 1 31 CYS H 2.050 . 2.300 2.090 1.905 2.335 0.035 4 0 "[ . 1 . 2]" 2
8 1 5 ILE O 1 31 CYS N 2.550 . 3.300 2.913 2.716 3.128 . 0 0 "[ . 1 . 2]" 2
9 1 23 VAL O 1 32 LYS H 2.050 . 2.300 1.778 1.712 1.854 0.088 7 0 "[ . 1 . 2]" 2
10 1 23 VAL O 1 32 LYS N 2.550 . 3.300 2.747 2.686 2.797 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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