NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
389243 |
1niy   |
5674 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1niy
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 446
_Distance_constraint_stats_list.Viol_count 120
_Distance_constraint_stats_list.Viol_total 60.618
_Distance_constraint_stats_list.Viol_max 0.127
_Distance_constraint_stats_list.Viol_rms 0.0039
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0003
_Distance_constraint_stats_list.Viol_average_violations_only 0.0253
_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 GLU 0.005 0.005 12 0 "[ . 1 . 2]"
1 2 CYS 0.005 0.005 12 0 "[ . 1 . 2]"
1 3 LEU 0.524 0.127 9 0 "[ . 1 . 2]"
1 4 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 PHE 0.081 0.044 4 0 "[ . 1 . 2]"
1 6 GLY 0.049 0.033 8 0 "[ . 1 . 2]"
1 7 LYS 0.087 0.082 11 0 "[ . 1 . 2]"
1 8 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 CYS 0.045 0.029 17 0 "[ . 1 . 2]"
1 10 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 PRO 0.188 0.073 1 0 "[ . 1 . 2]"
1 12 SER 0.031 0.014 9 0 "[ . 1 . 2]"
1 13 ASN 0.920 0.070 9 0 "[ . 1 . 2]"
1 14 ASP 0.943 0.070 9 0 "[ . 1 . 2]"
1 15 GLN 0.102 0.042 9 0 "[ . 1 . 2]"
1 16 CYS 0.392 0.127 9 0 "[ . 1 . 2]"
1 17 CYS 0.141 0.060 14 0 "[ . 1 . 2]"
1 18 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 SER 0.175 0.038 14 0 "[ . 1 . 2]"
1 21 ASN 0.175 0.038 14 0 "[ . 1 . 2]"
1 22 LEU 0.384 0.063 11 0 "[ . 1 . 2]"
1 23 VAL 0.225 0.057 20 0 "[ . 1 . 2]"
1 24 CYS 0.548 0.073 1 0 "[ . 1 . 2]"
1 25 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 HIS 0.054 0.016 17 0 "[ . 1 . 2]"
1 29 ARG 0.038 0.015 19 0 "[ . 1 . 2]"
1 30 TRP 0.114 0.033 8 0 "[ . 1 . 2]"
1 31 CYS 0.290 0.042 7 0 "[ . 1 . 2]"
1 32 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 TYR 0.008 0.008 4 0 "[ . 1 . 2]"
1 34 GLU 0.041 0.030 4 0 "[ . 1 . 2]"
1 35 ILE 0.203 0.079 17 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 QB 3.500 . 4.500 2.796 2.185 3.207 . 0 0 "[ . 1 . 2]" 1
2 1 3 LEU H 1 3 LEU QB 3.500 . 4.500 2.287 2.162 2.372 . 0 0 "[ . 1 . 2]" 1
3 1 3 LEU H 1 3 LEU HG 2.700 . 2.700 2.590 2.114 2.721 0.021 1 0 "[ . 1 . 2]" 1
4 1 3 LEU HA 1 3 LEU HG 3.500 . 3.500 2.806 2.611 3.082 . 0 0 "[ . 1 . 2]" 1
5 1 3 LEU HA 1 3 LEU QD 3.500 . 5.900 2.057 1.956 2.367 . 0 0 "[ . 1 . 2]" 1
6 1 5 PHE H 1 5 PHE QB 2.700 . 3.700 2.144 2.103 2.186 . 0 0 "[ . 1 . 2]" 1
7 1 5 PHE H 1 5 PHE QD 5.000 . 7.400 4.099 4.005 4.141 . 0 0 "[ . 1 . 2]" 1
8 1 5 PHE HA 1 5 PHE QD 2.700 . 5.100 2.545 2.293 2.885 . 0 0 "[ . 1 . 2]" 1
9 1 5 PHE QB 1 5 PHE QD 2.700 . 6.100 2.161 2.152 2.180 . 0 0 "[ . 1 . 2]" 1
10 1 5 PHE HA 1 5 PHE QE 5.000 . 7.400 4.598 4.482 4.722 . 0 0 "[ . 1 . 2]" 1
11 1 7 LYS H 1 7 LYS QB 2.700 . 3.700 2.305 2.189 2.427 . 0 0 "[ . 1 . 2]" 1
12 1 7 LYS H 1 7 LYS QG 3.500 . 4.500 3.727 2.843 4.105 . 0 0 "[ . 1 . 2]" 1
13 1 7 LYS H 1 7 LYS QD 5.000 . 6.000 4.207 2.729 4.723 . 0 0 "[ . 1 . 2]" 1
14 1 7 LYS HA 1 7 LYS QG 3.500 . 4.500 2.368 1.981 2.942 . 0 0 "[ . 1 . 2]" 1
15 1 7 LYS HA 1 7 LYS QD 3.500 . 4.500 2.583 1.834 3.946 . 0 0 "[ . 1 . 2]" 1
16 1 9 CYS H 1 9 CYS QB 3.500 . 4.500 2.884 2.478 3.107 . 0 0 "[ . 1 . 2]" 1
17 1 10 ASN H 1 10 ASN QB 3.500 . 4.500 2.183 2.025 2.308 . 0 0 "[ . 1 . 2]" 1
18 1 10 ASN H 1 10 ASN QD 5.000 . 6.000 4.314 2.958 4.854 . 0 0 "[ . 1 . 2]" 1
19 1 11 PRO HA 1 11 PRO QG 3.500 . 4.500 3.508 3.504 3.512 . 0 0 "[ . 1 . 2]" 1
20 1 12 SER H 1 12 SER QB 2.700 . 3.700 2.217 2.036 2.649 . 0 0 "[ . 1 . 2]" 1
21 1 13 ASN H 1 13 ASN QB 3.500 . 4.500 2.192 1.957 2.443 . 0 0 "[ . 1 . 2]" 1
22 1 14 ASP H 1 14 ASP QB 2.700 . 3.700 2.721 2.034 3.302 . 0 0 "[ . 1 . 2]" 1
23 1 15 GLN H 1 15 GLN QB 3.500 . 4.500 2.287 2.118 2.523 . 0 0 "[ . 1 . 2]" 1
24 1 15 GLN H 1 15 GLN QG 3.500 . 4.500 3.425 2.722 4.115 . 0 0 "[ . 1 . 2]" 1
25 1 15 GLN HA 1 15 GLN QG 3.500 . 4.500 2.179 2.044 2.363 . 0 0 "[ . 1 . 2]" 1
26 1 16 CYS H 1 16 CYS QB 2.700 . 3.700 2.262 2.102 2.370 . 0 0 "[ . 1 . 2]" 1
27 1 17 CYS H 1 17 CYS QB 3.500 . 4.500 2.141 1.984 2.364 . 0 0 "[ . 1 . 2]" 1
28 1 18 LYS H 1 18 LYS QB 2.700 . 3.700 2.145 1.952 2.481 . 0 0 "[ . 1 . 2]" 1
29 1 18 LYS H 1 18 LYS QG 3.500 . 4.500 3.219 2.000 3.996 . 0 0 "[ . 1 . 2]" 1
30 1 18 LYS H 1 18 LYS QD 5.000 . 6.000 4.154 3.160 4.742 . 0 0 "[ . 1 . 2]" 1
31 1 18 LYS HA 1 18 LYS QE 5.000 . 6.000 4.259 2.892 5.402 . 0 0 "[ . 1 . 2]" 1
32 1 19 SER H 1 19 SER QB 3.500 . 4.500 2.212 1.976 2.431 . 0 0 "[ . 1 . 2]" 1
33 1 20 SER H 1 20 SER QB 3.500 . 4.500 2.242 2.058 2.695 . 0 0 "[ . 1 . 2]" 1
34 1 21 ASN H 1 21 ASN HA 2.700 . 2.700 2.356 2.350 2.361 . 0 0 "[ . 1 . 2]" 1
35 1 21 ASN H 1 21 ASN QB 3.500 . 4.500 3.015 2.795 3.292 . 0 0 "[ . 1 . 2]" 1
36 1 22 LEU H 1 22 LEU QB 2.700 . 3.700 2.393 2.217 2.521 . 0 0 "[ . 1 . 2]" 1
37 1 22 LEU H 1 22 LEU HG 3.500 . 3.500 2.852 2.609 3.179 . 0 0 "[ . 1 . 2]" 1
38 1 22 LEU HA 1 22 LEU HG 3.500 . 3.500 2.832 2.696 2.965 . 0 0 "[ . 1 . 2]" 1
39 1 24 CYS H 1 24 CYS QB 2.700 . 3.700 2.146 2.046 2.391 . 0 0 "[ . 1 . 2]" 1
40 1 25 SER H 1 25 SER QB 2.700 . 3.700 2.233 2.137 2.345 . 0 0 "[ . 1 . 2]" 1
41 1 26 ARG H 1 26 ARG QB 3.500 . 4.500 2.232 2.029 2.497 . 0 0 "[ . 1 . 2]" 1
42 1 26 ARG H 1 26 ARG QD 5.000 . 6.000 4.117 2.095 4.726 . 0 0 "[ . 1 . 2]" 1
43 1 26 ARG QB 1 26 ARG QH 5.000 . 7.000 3.266 2.328 4.217 . 0 0 "[ . 1 . 2]" 1
44 1 27 LYS H 1 27 LYS QB 3.500 . 4.500 2.144 1.949 2.616 . 0 0 "[ . 1 . 2]" 1
45 1 28 HIS H 1 28 HIS QB 3.500 . 4.500 2.284 2.150 2.414 . 0 0 "[ . 1 . 2]" 1
46 1 28 HIS HA 1 28 HIS HD2 5.000 . 5.000 4.129 2.149 4.794 . 0 0 "[ . 1 . 2]" 1
47 1 28 HIS HA 1 28 HIS HE1 6.000 . 6.000 4.837 4.432 5.771 . 0 0 "[ . 1 . 2]" 1
48 1 29 ARG H 1 29 ARG HA 2.700 . 2.700 2.356 2.352 2.360 . 0 0 "[ . 1 . 2]" 1
49 1 29 ARG H 1 29 ARG QB 3.500 . 4.500 3.013 2.818 3.238 . 0 0 "[ . 1 . 2]" 1
50 1 29 ARG H 1 29 ARG QG 3.500 . 4.500 3.238 2.459 3.964 . 0 0 "[ . 1 . 2]" 1
51 1 29 ARG QB 1 29 ARG QH 5.000 . 7.000 3.551 1.957 4.172 . 0 0 "[ . 1 . 2]" 1
52 1 29 ARG HA 1 29 ARG QG 3.500 . 4.500 2.162 1.952 2.559 . 0 0 "[ . 1 . 2]" 1
53 1 30 TRP H 1 30 TRP QB 3.500 . 4.500 3.012 2.918 3.051 . 0 0 "[ . 1 . 2]" 1
54 1 30 TRP QB 1 30 TRP HE3 3.500 . 4.500 2.589 2.518 2.632 . 0 0 "[ . 1 . 2]" 1
55 1 30 TRP QB 1 30 TRP HZ3 5.000 . 6.000 4.732 4.712 4.748 . 0 0 "[ . 1 . 2]" 1
56 1 31 CYS H 1 31 CYS QB 2.700 . 3.700 2.201 2.071 2.301 . 0 0 "[ . 1 . 2]" 1
57 1 32 LYS H 1 32 LYS QG 3.500 . 4.500 3.807 2.085 4.114 . 0 0 "[ . 1 . 2]" 1
58 1 32 LYS H 1 32 LYS QD 5.000 . 6.000 4.485 3.911 4.739 . 0 0 "[ . 1 . 2]" 1
59 1 32 LYS HA 1 32 LYS QG 3.500 . 4.500 2.358 2.033 3.357 . 0 0 "[ . 1 . 2]" 1
60 1 33 TYR H 1 33 TYR QB 2.700 . 3.700 2.145 1.965 2.377 . 0 0 "[ . 1 . 2]" 1
61 1 33 TYR H 1 33 TYR QD 3.500 . 5.900 3.982 3.346 4.270 . 0 0 "[ . 1 . 2]" 1
62 1 33 TYR H 1 33 TYR QE 5.000 . 7.400 6.048 5.558 6.298 . 0 0 "[ . 1 . 2]" 1
63 1 33 TYR HA 1 33 TYR QD 3.500 . 5.900 2.728 2.125 3.063 . 0 0 "[ . 1 . 2]" 1
64 1 33 TYR QB 1 33 TYR QD 2.700 . 6.100 2.157 2.149 2.191 . 0 0 "[ . 1 . 2]" 1
65 1 33 TYR HA 1 33 TYR QE 5.000 . 7.400 4.390 4.223 4.566 . 0 0 "[ . 1 . 2]" 1
66 1 34 GLU HA 1 34 GLU QG 3.500 . 4.500 2.467 1.960 3.360 . 0 0 "[ . 1 . 2]" 1
67 1 34 GLU H 1 34 GLU QB 3.500 . 4.500 2.207 1.966 2.575 . 0 0 "[ . 1 . 2]" 1
68 1 34 GLU H 1 34 GLU QG 3.500 . 4.500 3.056 1.988 3.970 . 0 0 "[ . 1 . 2]" 1
69 1 35 ILE H 1 35 ILE HB 3.500 . 3.500 2.765 2.298 3.579 0.079 17 0 "[ . 1 . 2]" 1
70 1 35 ILE H 1 35 ILE MD 5.000 . 6.000 3.498 2.109 4.778 . 0 0 "[ . 1 . 2]" 1
71 1 1 GLU HA 1 2 CYS QB 5.000 . 6.000 4.303 3.863 4.737 . 0 0 "[ . 1 . 2]" 1
72 1 1 GLU HA 1 2 CYS H 2.700 . 2.700 2.362 2.206 2.705 0.005 12 0 "[ . 1 . 2]" 1
73 1 1 GLU QB 1 2 CYS H 3.500 . 4.500 3.442 2.196 3.995 . 0 0 "[ . 1 . 2]" 1
74 1 1 GLU HA 1 2 CYS HA 5.000 . 5.000 4.495 4.416 4.633 . 0 0 "[ . 1 . 2]" 1
75 1 1 GLU QB 1 2 CYS HA 5.000 . 6.000 4.456 4.080 5.174 . 0 0 "[ . 1 . 2]" 1
76 1 2 CYS HA 1 3 LEU HA 5.000 . 5.000 4.492 4.428 4.626 . 0 0 "[ . 1 . 2]" 1
77 1 2 CYS HA 1 3 LEU HG 5.000 . 5.000 3.804 3.365 4.468 . 0 0 "[ . 1 . 2]" 1
78 1 2 CYS HA 1 3 LEU QD 5.000 . 7.400 4.299 4.024 4.735 . 0 0 "[ . 1 . 2]" 1
79 1 2 CYS QB 1 3 LEU H 3.500 . 4.500 3.058 2.314 4.070 . 0 0 "[ . 1 . 2]" 1
80 1 2 CYS HA 1 3 LEU H 3.500 . 3.500 2.409 2.212 2.618 . 0 0 "[ . 1 . 2]" 1
81 1 3 LEU QB 1 4 GLY H 3.500 . 4.500 2.993 2.794 3.249 . 0 0 "[ . 1 . 2]" 1
82 1 3 LEU HA 1 4 GLY H 2.700 . 2.700 2.284 2.223 2.330 . 0 0 "[ . 1 . 2]" 1
83 1 3 LEU QD 1 4 GLY H 5.000 . 7.400 3.295 2.849 3.542 . 0 0 "[ . 1 . 2]" 1
84 1 3 LEU H 1 4 GLY H 5.000 . 5.000 4.599 4.492 4.675 . 0 0 "[ . 1 . 2]" 1
85 1 4 GLY QA 1 5 PHE H 2.700 . 3.700 2.300 2.231 2.326 . 0 0 "[ . 1 . 2]" 1
86 1 4 GLY H 1 5 PHE H 5.000 . 5.000 4.509 4.314 4.654 . 0 0 "[ . 1 . 2]" 1
87 1 5 PHE QE 1 6 GLY QA 5.000 . 8.400 4.000 3.745 4.307 . 0 0 "[ . 1 . 2]" 1
88 1 5 PHE HA 1 6 GLY H 2.700 . 2.700 2.240 2.202 2.280 . 0 0 "[ . 1 . 2]" 1
89 1 5 PHE QB 1 6 GLY H 5.000 . 6.000 3.721 3.649 3.833 . 0 0 "[ . 1 . 2]" 1
90 1 5 PHE QD 1 6 GLY H 5.000 . 7.400 2.984 2.646 3.417 . 0 0 "[ . 1 . 2]" 1
91 1 6 GLY QA 1 7 LYS H 3.500 . 4.500 2.750 2.669 2.835 . 0 0 "[ . 1 . 2]" 1
92 1 6 GLY H 1 7 LYS H 3.500 . 3.500 2.592 2.446 2.744 . 0 0 "[ . 1 . 2]" 1
93 1 7 LYS H 1 8 GLY H 5.000 . 5.000 4.479 4.361 4.542 . 0 0 "[ . 1 . 2]" 1
94 1 7 LYS HA 1 8 GLY H 2.700 . 2.700 2.245 2.207 2.321 . 0 0 "[ . 1 . 2]" 1
95 1 7 LYS QB 1 8 GLY H 3.500 . 4.500 3.470 2.868 3.805 . 0 0 "[ . 1 . 2]" 1
96 1 7 LYS QG 1 8 GLY H 5.000 . 6.000 3.287 2.225 4.534 . 0 0 "[ . 1 . 2]" 1
97 1 7 LYS QD 1 8 GLY H 5.000 . 6.000 3.719 2.513 5.106 . 0 0 "[ . 1 . 2]" 1
98 1 8 GLY H 1 9 CYS H 5.000 . 5.000 4.500 4.343 4.560 . 0 0 "[ . 1 . 2]" 1
99 1 8 GLY QA 1 9 CYS H 3.500 . 4.500 2.164 2.154 2.208 . 0 0 "[ . 1 . 2]" 1
100 1 9 CYS HA 1 10 ASN QB 5.000 . 6.000 4.105 3.946 4.530 . 0 0 "[ . 1 . 2]" 1
101 1 9 CYS H 1 10 ASN H 5.000 . 5.000 4.443 4.361 4.479 . 0 0 "[ . 1 . 2]" 1
102 1 9 CYS QB 1 10 ASN H 3.500 . 4.500 2.642 2.169 3.659 . 0 0 "[ . 1 . 2]" 1
103 1 10 ASN H 1 11 PRO QD 5.000 . 6.000 4.376 4.297 4.419 . 0 0 "[ . 1 . 2]" 1
104 1 10 ASN HA 1 11 PRO QD 2.700 . 3.700 1.994 1.960 2.038 . 0 0 "[ . 1 . 2]" 1
105 1 10 ASN HA 1 11 PRO QB 5.000 . 6.000 4.590 4.579 4.612 . 0 0 "[ . 1 . 2]" 1
106 1 10 ASN HA 1 11 PRO QG 5.000 . 6.000 3.896 3.861 3.948 . 0 0 "[ . 1 . 2]" 1
107 1 10 ASN QB 1 11 PRO QD 5.000 . 7.000 3.129 2.670 3.560 . 0 0 "[ . 1 . 2]" 1
108 1 11 PRO HA 1 12 SER H 5.000 . 5.000 3.552 3.469 3.593 . 0 0 "[ . 1 . 2]" 1
109 1 11 PRO QB 1 12 SER H 3.500 . 4.500 3.213 3.013 3.531 . 0 0 "[ . 1 . 2]" 1
110 1 11 PRO QD 1 12 SER H 5.000 . 6.000 2.611 2.519 2.785 . 0 0 "[ . 1 . 2]" 1
111 1 12 SER HA 1 13 ASN QB 6.000 . 7.000 5.173 4.892 5.379 . 0 0 "[ . 1 . 2]" 1
112 1 12 SER QB 1 13 ASN QB 5.000 . 7.000 3.662 3.114 4.825 . 0 0 "[ . 1 . 2]" 1
113 1 12 SER H 1 13 ASN H 2.700 . 2.700 2.557 2.364 2.704 0.004 20 0 "[ . 1 . 2]" 1
114 1 12 SER HA 1 13 ASN H 5.000 . 5.000 3.574 3.534 3.589 . 0 0 "[ . 1 . 2]" 1
115 1 12 SER QB 1 13 ASN H 5.000 . 6.000 2.579 2.309 3.374 . 0 0 "[ . 1 . 2]" 1
116 1 13 ASN H 1 14 ASP HA 5.000 . 5.000 4.705 4.497 4.883 . 0 0 "[ . 1 . 2]" 1
117 1 13 ASN H 1 14 ASP QB 5.000 . 6.000 4.586 4.256 5.025 . 0 0 "[ . 1 . 2]" 1
118 1 13 ASN HA 1 14 ASP QB 5.000 . 6.000 4.187 3.950 4.793 . 0 0 "[ . 1 . 2]" 1
119 1 13 ASN H 1 14 ASP H 3.500 . 3.500 2.769 2.277 3.548 0.048 2 0 "[ . 1 . 2]" 1
120 1 13 ASN HA 1 14 ASP H 3.500 . 3.500 3.240 2.430 3.570 0.070 9 0 "[ . 1 . 2]" 1
121 1 13 ASN QB 1 14 ASP H 5.000 . 6.000 2.972 2.371 4.034 . 0 0 "[ . 1 . 2]" 1
122 1 14 ASP HA 1 15 GLN QB 5.000 . 6.000 4.271 3.828 4.489 . 0 0 "[ . 1 . 2]" 1
123 1 14 ASP H 1 15 GLN H 5.000 . 5.000 3.736 3.234 4.667 . 0 0 "[ . 1 . 2]" 1
124 1 14 ASP HA 1 15 GLN H 2.700 . 2.700 2.329 2.195 2.478 . 0 0 "[ . 1 . 2]" 1
125 1 14 ASP QB 1 15 GLN H 5.000 . 6.000 3.814 3.118 4.039 . 0 0 "[ . 1 . 2]" 1
126 1 15 GLN H 1 16 CYS H 3.500 . 3.500 2.681 2.434 3.056 . 0 0 "[ . 1 . 2]" 1
127 1 15 GLN HA 1 16 CYS H 5.000 . 5.000 3.040 2.799 3.174 . 0 0 "[ . 1 . 2]" 1
128 1 15 GLN QB 1 16 CYS H 5.000 . 6.000 3.736 3.607 3.892 . 0 0 "[ . 1 . 2]" 1
129 1 15 GLN QG 1 16 CYS H 5.000 . 6.000 4.541 4.400 4.860 . 0 0 "[ . 1 . 2]" 1
130 1 16 CYS HA 1 17 CYS H 3.500 . 3.500 2.440 2.306 2.540 . 0 0 "[ . 1 . 2]" 1
131 1 16 CYS QB 1 17 CYS H 3.500 . 4.500 2.693 2.412 3.057 . 0 0 "[ . 1 . 2]" 1
132 1 17 CYS H 1 18 LYS H 5.000 . 5.000 4.534 4.379 4.641 . 0 0 "[ . 1 . 2]" 1
133 1 17 CYS HA 1 18 LYS H 3.500 . 3.500 2.212 2.190 2.254 . 0 0 "[ . 1 . 2]" 1
134 1 17 CYS QB 1 18 LYS H 5.000 . 6.000 3.581 3.052 3.819 . 0 0 "[ . 1 . 2]" 1
135 1 18 LYS QB 1 19 SER H 3.500 . 4.500 2.977 2.677 3.610 . 0 0 "[ . 1 . 2]" 1
136 1 18 LYS QG 1 19 SER H 5.000 . 6.000 3.993 2.017 4.673 . 0 0 "[ . 1 . 2]" 1
137 1 19 SER H 1 20 SER H 3.500 . 3.500 2.741 2.646 2.800 . 0 0 "[ . 1 . 2]" 1
138 1 19 SER HA 1 20 SER H 5.000 . 5.000 3.563 3.526 3.580 . 0 0 "[ . 1 . 2]" 1
139 1 19 SER QB 1 20 SER H 5.000 . 6.000 2.778 2.463 3.446 . 0 0 "[ . 1 . 2]" 1
140 1 20 SER H 1 21 ASN HA 5.000 . 5.000 4.801 4.735 4.855 . 0 0 "[ . 1 . 2]" 1
141 1 20 SER HA 1 21 ASN QB 5.000 . 6.000 3.825 3.666 4.116 . 0 0 "[ . 1 . 2]" 1
142 1 20 SER H 1 21 ASN H 2.700 . 2.700 2.691 2.615 2.738 0.038 14 0 "[ . 1 . 2]" 1
143 1 21 ASN H 1 22 LEU H 3.500 . 3.500 3.096 2.898 3.235 . 0 0 "[ . 1 . 2]" 1
144 1 21 ASN HA 1 22 LEU H 3.500 . 3.500 2.628 2.496 2.848 . 0 0 "[ . 1 . 2]" 1
145 1 21 ASN QB 1 22 LEU H 5.000 . 6.000 3.953 3.877 4.059 . 0 0 "[ . 1 . 2]" 1
146 1 22 LEU HA 1 23 VAL HA 5.000 . 5.000 4.506 4.496 4.521 . 0 0 "[ . 1 . 2]" 1
147 1 22 LEU H 1 23 VAL H 5.000 . 5.000 4.461 4.309 4.559 . 0 0 "[ . 1 . 2]" 1
148 1 22 LEU HA 1 23 VAL H 2.700 . 2.700 2.225 2.195 2.265 . 0 0 "[ . 1 . 2]" 1
149 1 22 LEU QB 1 23 VAL H 3.500 . 4.500 3.181 3.005 3.361 . 0 0 "[ . 1 . 2]" 1
150 1 22 LEU HG 1 23 VAL H 5.000 . 5.000 4.937 4.813 5.018 0.018 17 0 "[ . 1 . 2]" 1
151 1 22 LEU QD 1 23 VAL H 5.000 . 7.400 3.384 3.174 3.568 . 0 0 "[ . 1 . 2]" 1
152 1 23 VAL H 1 24 CYS HA 5.000 . 5.000 4.931 4.869 5.009 0.009 13 0 "[ . 1 . 2]" 1
153 1 23 VAL HA 1 24 CYS QB 5.000 . 6.000 4.203 4.016 4.473 . 0 0 "[ . 1 . 2]" 1
154 1 23 VAL H 1 24 CYS H 5.000 . 5.000 4.454 4.392 4.531 . 0 0 "[ . 1 . 2]" 1
155 1 23 VAL HA 1 24 CYS H 2.700 . 2.700 2.296 2.242 2.429 . 0 0 "[ . 1 . 2]" 1
156 1 23 VAL HB 1 24 CYS H 3.500 . 3.500 3.144 2.803 3.557 0.057 20 0 "[ . 1 . 2]" 1
157 1 23 VAL QG 1 24 CYS H 5.000 . 7.400 3.342 2.068 3.553 . 0 0 "[ . 1 . 2]" 1
158 1 23 VAL QG 1 24 CYS HA 5.000 . 7.400 4.283 4.136 4.397 . 0 0 "[ . 1 . 2]" 1
159 1 24 CYS H 1 25 SER H 5.000 . 5.000 4.551 4.292 4.670 . 0 0 "[ . 1 . 2]" 1
160 1 24 CYS HA 1 25 SER H 2.700 . 2.700 2.225 2.192 2.318 . 0 0 "[ . 1 . 2]" 1
161 1 24 CYS QB 1 25 SER H 5.000 . 6.000 3.501 3.054 3.853 . 0 0 "[ . 1 . 2]" 1
162 1 25 SER H 1 26 ARG H 5.000 . 5.000 4.622 4.537 4.680 . 0 0 "[ . 1 . 2]" 1
163 1 25 SER HA 1 26 ARG H 2.700 . 2.700 2.415 2.231 2.539 . 0 0 "[ . 1 . 2]" 1
164 1 25 SER QB 1 26 ARG H 5.000 . 6.000 3.035 2.308 3.727 . 0 0 "[ . 1 . 2]" 1
165 1 26 ARG H 1 27 LYS H 3.500 . 3.500 2.328 2.224 2.490 . 0 0 "[ . 1 . 2]" 1
166 1 26 ARG HA 1 27 LYS H 5.000 . 5.000 3.571 3.487 3.600 . 0 0 "[ . 1 . 2]" 1
167 1 26 ARG QB 1 27 LYS H 3.500 . 4.500 2.591 2.230 3.643 . 0 0 "[ . 1 . 2]" 1
168 1 26 ARG QB 1 27 LYS HA 5.000 . 6.000 4.058 3.853 4.563 . 0 0 "[ . 1 . 2]" 1
169 1 27 LYS H 1 28 HIS H 3.500 . 3.500 2.581 2.337 2.799 . 0 0 "[ . 1 . 2]" 1
170 1 27 LYS HA 1 28 HIS H 5.000 . 5.000 3.566 3.511 3.594 . 0 0 "[ . 1 . 2]" 1
171 1 27 LYS QB 1 28 HIS H 3.500 . 4.500 2.687 2.376 3.574 . 0 0 "[ . 1 . 2]" 1
172 1 27 LYS QB 1 28 HIS HD2 5.000 . 6.000 3.982 2.240 5.193 . 0 0 "[ . 1 . 2]" 1
173 1 27 LYS QB 1 28 HIS HE1 6.000 . 7.000 4.558 3.260 5.858 . 0 0 "[ . 1 . 2]" 1
174 1 27 LYS QG 1 28 HIS HE1 6.000 . 7.000 5.091 3.259 6.246 . 0 0 "[ . 1 . 2]" 1
175 1 27 LYS QE 1 28 HIS HE1 6.000 . 7.000 4.987 2.633 6.288 . 0 0 "[ . 1 . 2]" 1
176 1 28 HIS H 1 29 ARG HA 5.000 . 5.000 4.611 4.391 4.702 . 0 0 "[ . 1 . 2]" 1
177 1 28 HIS H 1 29 ARG H 3.500 . 3.500 2.279 2.061 2.386 . 0 0 "[ . 1 . 2]" 1
178 1 28 HIS HA 1 29 ARG H 3.500 . 3.500 3.484 3.403 3.515 0.015 19 0 "[ . 1 . 2]" 1
179 1 28 HIS QB 1 29 ARG H 5.000 . 6.000 2.975 2.826 3.225 . 0 0 "[ . 1 . 2]" 1
180 1 29 ARG H 1 30 TRP H 3.500 . 3.500 2.872 2.781 2.973 . 0 0 "[ . 1 . 2]" 1
181 1 29 ARG HA 1 30 TRP H 3.500 . 3.500 2.827 2.770 2.918 . 0 0 "[ . 1 . 2]" 1
182 1 29 ARG QB 1 30 TRP H 5.000 . 6.000 3.884 3.839 3.923 . 0 0 "[ . 1 . 2]" 1
183 1 30 TRP H 1 31 CYS HA 5.000 . 5.000 4.932 4.875 5.000 0.000 16 0 "[ . 1 . 2]" 1
184 1 29 ARG HA 1 30 TRP HA 5.000 . 5.000 4.441 4.426 4.457 . 0 0 "[ . 1 . 2]" 1
185 1 30 TRP HA 1 31 CYS HA 5.000 . 5.000 4.412 4.393 4.430 . 0 0 "[ . 1 . 2]" 1
186 1 30 TRP HA 1 31 CYS QB 5.000 . 6.000 4.558 4.373 4.644 . 0 0 "[ . 1 . 2]" 1
187 1 30 TRP HD1 1 31 CYS HA 5.000 . 5.000 4.404 4.106 4.700 . 0 0 "[ . 1 . 2]" 1
188 1 30 TRP H 1 31 CYS H 5.000 . 5.000 4.431 4.388 4.465 . 0 0 "[ . 1 . 2]" 1
189 1 30 TRP HD1 1 31 CYS H 5.000 . 5.000 4.092 3.823 4.410 . 0 0 "[ . 1 . 2]" 1
190 1 30 TRP HA 1 31 CYS H 2.700 . 2.700 2.613 2.472 2.726 0.026 6 0 "[ . 1 . 2]" 1
191 1 30 TRP QB 1 31 CYS H 3.500 . 4.500 2.407 2.218 2.694 . 0 0 "[ . 1 . 2]" 1
192 1 30 TRP HE3 1 31 CYS H 5.000 . 5.000 4.594 4.444 4.875 . 0 0 "[ . 1 . 2]" 1
193 1 31 CYS HA 1 32 LYS QB 5.000 . 6.000 4.052 3.897 4.346 . 0 0 "[ . 1 . 2]" 1
194 1 31 CYS HA 1 32 LYS QG 6.000 . 7.000 5.461 3.797 5.871 . 0 0 "[ . 1 . 2]" 1
195 1 31 CYS H 1 32 LYS H 5.000 . 5.000 4.498 4.144 4.606 . 0 0 "[ . 1 . 2]" 1
196 1 31 CYS HA 1 32 LYS H 2.700 . 2.700 2.212 2.189 2.316 . 0 0 "[ . 1 . 2]" 1
197 1 31 CYS QB 1 32 LYS H 5.000 . 6.000 3.431 3.170 3.819 . 0 0 "[ . 1 . 2]" 1
198 1 31 CYS QB 1 32 LYS HA 5.000 . 6.000 4.304 4.144 4.500 . 0 0 "[ . 1 . 2]" 1
199 1 32 LYS H 1 33 TYR H 5.000 . 5.000 4.521 4.449 4.633 . 0 0 "[ . 1 . 2]" 1
200 1 32 LYS QB 1 33 TYR H 3.500 . 4.500 3.392 2.582 3.736 . 0 0 "[ . 1 . 2]" 1
201 1 33 TYR HA 1 34 GLU QG 6.000 . 7.000 4.606 3.521 5.783 . 0 0 "[ . 1 . 2]" 1
202 1 33 TYR H 1 34 GLU H 5.000 . 5.000 4.533 4.063 4.664 . 0 0 "[ . 1 . 2]" 1
203 1 33 TYR HA 1 34 GLU H 3.500 . 3.500 2.237 2.202 2.317 . 0 0 "[ . 1 . 2]" 1
204 1 33 TYR QB 1 34 GLU H 3.500 . 4.500 3.701 3.451 3.998 . 0 0 "[ . 1 . 2]" 1
205 1 33 TYR QD 1 34 GLU H 5.000 . 7.400 3.226 2.637 4.256 . 0 0 "[ . 1 . 2]" 1
206 1 34 GLU H 1 35 ILE H 5.000 . 5.000 4.520 4.310 4.694 . 0 0 "[ . 1 . 2]" 1
207 1 34 GLU HA 1 35 ILE H 2.700 . 2.700 2.269 2.199 2.544 . 0 0 "[ . 1 . 2]" 1
208 1 34 GLU QB 1 35 ILE H 5.000 . 6.000 3.417 2.323 3.926 . 0 0 "[ . 1 . 2]" 1
209 1 34 GLU QG 1 35 ILE H 5.000 . 6.000 3.838 2.714 4.558 . 0 0 "[ . 1 . 2]" 1
210 1 4 GLY H 1 7 LYS QB 5.000 . 6.000 3.163 2.760 3.482 . 0 0 "[ . 1 . 2]" 1
211 1 4 GLY H 1 7 LYS QG 3.500 . 4.500 2.825 1.953 3.956 . 0 0 "[ . 1 . 2]" 1
212 1 5 PHE H 1 7 LYS H 6.000 . 6.000 5.412 5.147 5.615 . 0 0 "[ . 1 . 2]" 1
213 1 3 LEU QB 1 7 LYS H 5.000 . 6.000 4.325 4.001 4.728 . 0 0 "[ . 1 . 2]" 1
214 1 5 PHE HA 1 7 LYS H 5.000 . 5.000 3.786 3.594 3.929 . 0 0 "[ . 1 . 2]" 1
215 1 5 PHE QB 1 7 LYS H 5.000 . 6.000 5.315 5.130 5.427 . 0 0 "[ . 1 . 2]" 1
216 1 3 LEU QB 1 7 LYS QB 3.500 . 5.500 2.094 1.718 2.603 0.082 11 0 "[ . 1 . 2]" 1
217 1 3 LEU QD 1 7 LYS QB 5.000 . 8.400 2.536 1.860 3.171 . 0 0 "[ . 1 . 2]" 1
218 1 10 ASN H 1 14 ASP HA 5.000 . 5.000 4.243 3.181 4.836 . 0 0 "[ . 1 . 2]" 1
219 1 10 ASN H 1 13 ASN H 5.000 . 5.000 4.719 4.310 4.990 . 0 0 "[ . 1 . 2]" 1
220 1 10 ASN QD 1 13 ASN QB 3.500 . 5.500 3.271 1.944 4.323 . 0 0 "[ . 1 . 2]" 1
221 1 10 ASN QD 1 12 SER QB 5.000 . 7.000 3.590 1.886 5.534 . 0 0 "[ . 1 . 2]" 1
222 1 11 PRO HA 1 14 ASP QB 5.000 . 6.000 4.298 3.647 5.180 . 0 0 "[ . 1 . 2]" 1
223 1 10 ASN HA 1 12 SER H 5.000 . 5.000 3.997 3.725 4.205 . 0 0 "[ . 1 . 2]" 1
224 1 10 ASN QB 1 12 SER H 5.000 . 6.000 3.199 2.643 3.812 . 0 0 "[ . 1 . 2]" 1
225 1 10 ASN HA 1 13 ASN H 5.000 . 5.000 4.554 4.330 4.740 . 0 0 "[ . 1 . 2]" 1
226 1 10 ASN QB 1 13 ASN H 3.500 . 4.500 2.279 2.001 2.752 . 0 0 "[ . 1 . 2]" 1
227 1 11 PRO HA 1 13 ASN H 5.000 . 5.000 4.640 4.285 4.910 . 0 0 "[ . 1 . 2]" 1
228 1 11 PRO QB 1 13 ASN H 5.000 . 6.000 5.153 4.870 5.312 . 0 0 "[ . 1 . 2]" 1
229 1 11 PRO QD 1 13 ASN H 5.000 . 6.000 4.188 3.927 4.482 . 0 0 "[ . 1 . 2]" 1
230 1 11 PRO HA 1 14 ASP H 5.000 . 5.000 4.154 3.662 4.916 . 0 0 "[ . 1 . 2]" 1
231 1 12 SER HA 1 14 ASP H 5.000 . 5.000 4.787 4.292 5.014 0.014 9 0 "[ . 1 . 2]" 1
232 1 12 SER H 1 14 ASP H 6.000 . 6.000 4.301 3.663 5.389 . 0 0 "[ . 1 . 2]" 1
233 1 14 ASP HA 1 16 CYS H 5.000 . 5.000 3.575 3.263 4.064 . 0 0 "[ . 1 . 2]" 1
234 1 14 ASP QB 1 16 CYS H 5.000 . 6.000 3.893 3.087 4.352 . 0 0 "[ . 1 . 2]" 1
235 1 17 CYS H 1 20 SER H 6.000 . 6.000 5.221 5.076 5.411 . 0 0 "[ . 1 . 2]" 1
236 1 17 CYS H 1 20 SER QB 5.000 . 6.000 4.699 4.281 5.424 . 0 0 "[ . 1 . 2]" 1
237 1 18 LYS H 1 20 SER H 5.000 . 5.000 4.386 4.180 4.688 . 0 0 "[ . 1 . 2]" 1
238 1 18 LYS H 1 22 LEU H 6.000 . 6.000 5.022 4.809 5.288 . 0 0 "[ . 1 . 2]" 1
239 1 17 CYS HA 1 19 SER H 5.000 . 5.000 3.750 3.553 3.867 . 0 0 "[ . 1 . 2]" 1
240 1 17 CYS QB 1 19 SER H 3.500 . 4.500 3.341 2.794 3.787 . 0 0 "[ . 1 . 2]" 1
241 1 17 CYS QB 1 20 SER H 3.500 . 4.500 2.766 2.577 3.155 . 0 0 "[ . 1 . 2]" 1
242 1 20 SER H 1 22 LEU QB 5.000 . 6.000 4.457 4.192 4.712 . 0 0 "[ . 1 . 2]" 1
243 1 20 SER H 1 22 LEU HG 5.000 . 5.000 4.086 3.730 4.580 . 0 0 "[ . 1 . 2]" 1
244 1 20 SER H 1 22 LEU QD 5.000 . 7.400 3.576 3.207 3.925 . 0 0 "[ . 1 . 2]" 1
245 1 17 CYS QB 1 20 SER QB 3.500 . 5.500 2.783 2.183 3.682 . 0 0 "[ . 1 . 2]" 1
246 1 20 SER QB 1 22 LEU QB 5.000 . 7.000 3.706 3.455 4.579 . 0 0 "[ . 1 . 2]" 1
247 1 20 SER QB 1 22 LEU HG 3.500 . 4.500 2.451 2.091 3.012 . 0 0 "[ . 1 . 2]" 1
248 1 20 SER QB 1 22 LEU QD 5.000 . 8.400 2.046 1.894 2.796 . 0 0 "[ . 1 . 2]" 1
249 1 19 SER HA 1 21 ASN H 5.000 . 5.000 3.853 3.769 4.014 . 0 0 "[ . 1 . 2]" 1
250 1 19 SER H 1 21 ASN H 5.000 . 5.000 4.153 4.016 4.297 . 0 0 "[ . 1 . 2]" 1
251 1 18 LYS HA 1 22 LEU H 3.500 . 3.500 2.948 2.645 3.225 . 0 0 "[ . 1 . 2]" 1
252 1 20 SER QB 1 22 LEU H 5.000 . 6.000 4.110 3.593 4.850 . 0 0 "[ . 1 . 2]" 1
253 1 25 SER H 1 29 ARG HA 5.000 . 5.000 4.020 3.560 4.869 . 0 0 "[ . 1 . 2]" 1
254 1 25 SER QB 1 28 HIS QB 5.000 . 7.000 2.209 1.810 3.558 . 0 0 "[ . 1 . 2]" 1
255 1 25 SER QB 1 28 HIS H 3.500 . 4.500 2.614 2.141 3.253 . 0 0 "[ . 1 . 2]" 1
256 1 25 SER QB 1 28 HIS HD2 5.000 . 6.000 4.083 2.636 5.413 . 0 0 "[ . 1 . 2]" 1
257 1 25 SER QB 1 29 ARG H 5.000 . 6.000 2.753 2.363 3.974 . 0 0 "[ . 1 . 2]" 1
258 1 28 HIS QB 1 30 TRP HD1 5.000 . 6.000 2.525 2.256 2.798 . 0 0 "[ . 1 . 2]" 1
259 1 30 TRP HD1 1 32 LYS QB 5.000 . 6.000 3.298 2.871 4.319 . 0 0 "[ . 1 . 2]" 1
260 1 30 TRP HD1 1 32 LYS QG 5.000 . 6.000 4.606 3.138 5.363 . 0 0 "[ . 1 . 2]" 1
261 1 28 HIS HA 1 30 TRP H 5.000 . 5.000 4.900 4.790 5.016 0.016 17 0 "[ . 1 . 2]" 1
262 1 28 HIS QB 1 30 TRP H 5.000 . 6.000 3.068 2.883 3.283 . 0 0 "[ . 1 . 2]" 1
263 1 28 HIS QB 1 30 TRP HE1 5.000 . 6.000 2.640 2.445 3.082 . 0 0 "[ . 1 . 2]" 1
264 1 30 TRP HE1 1 32 LYS QB 5.000 . 6.000 2.580 2.163 3.930 . 0 0 "[ . 1 . 2]" 1
265 1 30 TRP HE1 1 32 LYS QG 5.000 . 6.000 3.026 1.967 4.432 . 0 0 "[ . 1 . 2]" 1
266 1 28 HIS QB 1 30 TRP HE3 5.000 . 6.000 4.555 4.096 5.016 . 0 0 "[ . 1 . 2]" 1
267 1 28 HIS QB 1 30 TRP HZ2 5.000 . 6.000 4.129 3.803 4.702 . 0 0 "[ . 1 . 2]" 1
268 1 30 TRP HZ2 1 32 LYS HA 5.000 . 5.000 4.542 4.127 4.959 . 0 0 "[ . 1 . 2]" 1
269 1 30 TRP HZ2 1 32 LYS QB 5.000 . 6.000 4.528 3.565 5.404 . 0 0 "[ . 1 . 2]" 1
270 1 30 TRP HD1 1 32 LYS H 5.000 . 5.000 4.394 3.380 4.932 . 0 0 "[ . 1 . 2]" 1
271 1 2 CYS HA 1 15 GLN QB 5.000 . 6.000 4.422 3.361 5.230 . 0 0 "[ . 1 . 2]" 1
272 1 2 CYS HA 1 17 CYS HA 5.000 . 5.000 3.747 2.375 4.578 . 0 0 "[ . 1 . 2]" 1
273 1 3 LEU H 1 15 GLN QB 5.000 . 6.000 4.019 3.507 4.503 . 0 0 "[ . 1 . 2]" 1
274 1 3 LEU H 1 15 GLN HA 5.000 . 5.000 4.865 4.530 5.042 0.042 9 0 "[ . 1 . 2]" 1
275 1 3 LEU H 1 16 CYS HA 5.000 . 5.000 2.321 1.955 3.043 . 0 0 "[ . 1 . 2]" 1
276 1 3 LEU H 1 16 CYS H 5.000 . 5.000 4.458 4.314 4.743 . 0 0 "[ . 1 . 2]" 1
277 1 3 LEU H 1 17 CYS H 3.500 . 3.500 3.140 2.510 3.503 0.003 4 0 "[ . 1 . 2]" 1
278 1 3 LEU H 1 17 CYS HA 5.000 . 5.000 4.048 3.719 4.438 . 0 0 "[ . 1 . 2]" 1
279 1 4 GLY H 1 17 CYS H 6.000 . 6.000 5.250 5.065 5.598 . 0 0 "[ . 1 . 2]" 1
280 1 4 GLY QA 1 17 CYS QB 5.000 . 7.000 3.446 3.066 3.942 . 0 0 "[ . 1 . 2]" 1
281 1 4 GLY QA 1 22 LEU QD 3.500 . 6.900 2.646 2.322 2.940 . 0 0 "[ . 1 . 2]" 1
282 1 5 PHE H 1 22 LEU HG 6.000 . 6.000 5.558 5.286 5.846 . 0 0 "[ . 1 . 2]" 1
283 1 5 PHE H 1 22 LEU QD 5.000 . 7.400 2.776 2.520 2.986 . 0 0 "[ . 1 . 2]" 1
284 1 5 PHE H 1 31 CYS QB 5.000 . 6.000 4.408 4.209 4.568 . 0 0 "[ . 1 . 2]" 1
285 1 5 PHE HA 1 22 LEU QD 3.500 . 5.900 2.043 1.866 2.376 . 0 0 "[ . 1 . 2]" 1
286 1 5 PHE HA 1 31 CYS QB 5.000 . 6.000 2.360 2.021 2.659 . 0 0 "[ . 1 . 2]" 1
287 1 5 PHE QB 1 22 LEU QD 5.000 . 8.400 1.900 1.756 2.116 0.044 4 0 "[ . 1 . 2]" 1
288 1 5 PHE QD 1 22 LEU QD 5.000 . 9.800 1.981 1.793 2.188 0.007 8 0 "[ . 1 . 2]" 1
289 1 5 PHE QD 1 31 CYS QB 5.000 . 8.400 3.629 3.292 4.427 . 0 0 "[ . 1 . 2]" 1
290 1 5 PHE QD 1 32 LYS HA 3.500 . 5.900 2.990 2.573 3.632 . 0 0 "[ . 1 . 2]" 1
291 1 5 PHE QD 1 33 TYR H 5.000 . 7.400 3.219 2.690 3.916 . 0 0 "[ . 1 . 2]" 1
292 1 5 PHE QE 1 22 LEU QD 5.000 . 9.800 3.683 3.449 3.904 . 0 0 "[ . 1 . 2]" 1
293 1 5 PHE QE 1 32 LYS HA 3.500 . 5.900 2.142 1.890 2.963 . 0 0 "[ . 1 . 2]" 1
294 1 5 PHE QE 1 32 LYS QB 5.000 . 8.400 4.033 3.322 4.577 . 0 0 "[ . 1 . 2]" 1
295 1 5 PHE QE 1 32 LYS QG 5.000 . 8.400 3.093 2.420 4.859 . 0 0 "[ . 1 . 2]" 1
296 1 5 PHE QE 1 32 LYS QD 5.000 . 8.400 4.443 2.800 5.293 . 0 0 "[ . 1 . 2]" 1
297 1 5 PHE QE 1 33 TYR H 5.000 . 7.400 1.985 1.855 2.433 . 0 0 "[ . 1 . 2]" 1
298 1 5 PHE QE 1 33 TYR QB 5.000 . 8.400 2.883 2.122 3.342 . 0 0 "[ . 1 . 2]" 1
299 1 6 GLY H 1 30 TRP HE1 6.000 . 6.000 5.807 5.412 6.033 0.033 8 0 "[ . 1 . 2]" 1
300 1 6 GLY H 1 30 TRP HE3 5.000 . 5.000 4.760 4.632 4.891 . 0 0 "[ . 1 . 2]" 1
301 1 6 GLY H 1 31 CYS QB 5.000 . 6.000 2.366 2.112 2.906 . 0 0 "[ . 1 . 2]" 1
302 1 6 GLY QA 1 30 TRP QB 5.000 . 7.000 3.076 2.750 3.392 . 0 0 "[ . 1 . 2]" 1
303 1 7 LYS H 1 30 TRP HA 5.000 . 5.000 4.230 4.021 4.355 . 0 0 "[ . 1 . 2]" 1
304 1 7 LYS H 1 31 CYS QB 3.500 . 4.500 1.944 1.795 2.211 0.005 17 0 "[ . 1 . 2]" 1
305 1 7 LYS H 1 31 CYS H 3.500 . 3.500 2.080 1.973 2.197 . 0 0 "[ . 1 . 2]" 1
306 1 7 LYS HA 1 30 TRP QB 5.000 . 6.000 4.021 3.740 4.286 . 0 0 "[ . 1 . 2]" 1
307 1 8 GLY QA 1 30 TRP QB 5.000 . 7.000 2.868 2.509 3.152 . 0 0 "[ . 1 . 2]" 1
308 1 3 LEU QD 1 9 CYS HA 5.000 . 7.400 2.893 2.310 3.521 . 0 0 "[ . 1 . 2]" 1
309 1 3 LEU QD 1 9 CYS QB 5.000 . 8.400 1.972 1.771 2.276 0.029 17 0 "[ . 1 . 2]" 1
310 1 9 CYS H 1 29 ARG HA 5.000 . 5.000 4.472 4.210 4.862 . 0 0 "[ . 1 . 2]" 1
311 1 9 CYS H 1 29 ARG QB 5.000 . 6.000 3.998 3.615 4.539 . 0 0 "[ . 1 . 2]" 1
312 1 9 CYS H 1 30 TRP HA 3.500 . 3.500 2.134 1.980 2.406 . 0 0 "[ . 1 . 2]" 1
313 1 9 CYS H 1 30 TRP QB 5.000 . 6.000 3.592 3.359 3.833 . 0 0 "[ . 1 . 2]" 1
314 1 9 CYS H 1 30 TRP H 5.000 . 5.000 4.331 4.155 4.637 . 0 0 "[ . 1 . 2]" 1
315 1 9 CYS H 1 31 CYS H 5.000 . 5.000 4.379 4.035 4.603 . 0 0 "[ . 1 . 2]" 1
316 1 10 ASN H 1 15 GLN H 5.000 . 5.000 3.710 2.999 4.206 . 0 0 "[ . 1 . 2]" 1
317 1 10 ASN HA 1 29 ARG QB 6.000 . 7.000 4.870 3.982 5.939 . 0 0 "[ . 1 . 2]" 1
318 1 10 ASN HA 1 29 ARG QG 6.000 . 7.000 3.865 2.394 5.182 . 0 0 "[ . 1 . 2]" 1
319 1 11 PRO HA 1 24 CYS QB 2.700 . 3.700 2.096 1.727 2.599 0.073 1 0 "[ . 1 . 2]" 1
320 1 11 PRO QG 1 26 ARG QG 5.000 . 7.000 3.203 2.245 4.977 . 0 0 "[ . 1 . 2]" 1
321 1 11 PRO QG 1 29 ARG QG 5.000 . 7.000 3.333 2.230 4.477 . 0 0 "[ . 1 . 2]" 1
322 1 11 PRO QD 1 29 ARG QB 5.000 . 7.000 4.055 3.040 4.912 . 0 0 "[ . 1 . 2]" 1
323 1 11 PRO QD 1 29 ARG QG 5.000 . 7.000 2.634 1.840 3.996 . 0 0 "[ . 1 . 2]" 1
324 1 11 PRO QD 1 29 ARG QD 5.000 . 7.000 3.963 2.311 5.029 . 0 0 "[ . 1 . 2]" 1
325 1 14 ASP HA 1 24 CYS QB 3.500 . 4.500 2.376 1.983 3.124 . 0 0 "[ . 1 . 2]" 1
326 1 3 LEU QD 1 15 GLN H 5.000 . 7.400 3.224 2.803 3.792 . 0 0 "[ . 1 . 2]" 1
327 1 9 CYS QB 1 15 GLN H 5.000 . 6.000 2.958 2.236 4.234 . 0 0 "[ . 1 . 2]" 1
328 1 15 GLN H 1 24 CYS QB 5.000 . 6.000 3.848 2.578 4.608 . 0 0 "[ . 1 . 2]" 1
329 1 3 LEU HG 1 15 GLN HA 6.000 . 6.000 5.056 4.409 5.568 . 0 0 "[ . 1 . 2]" 1
330 1 3 LEU QD 1 15 GLN HA 5.000 . 7.400 4.095 3.895 4.826 . 0 0 "[ . 1 . 2]" 1
331 1 3 LEU HG 1 15 GLN QB 3.500 . 4.500 2.932 2.268 3.397 . 0 0 "[ . 1 . 2]" 1
332 1 3 LEU QB 1 16 CYS H 5.000 . 6.000 4.133 3.978 4.527 . 0 0 "[ . 1 . 2]" 1
333 1 3 LEU HG 1 16 CYS H 6.000 . 6.000 5.364 4.748 5.775 . 0 0 "[ . 1 . 2]" 1
334 1 3 LEU QD 1 16 CYS H 5.000 . 7.400 3.852 3.472 4.544 . 0 0 "[ . 1 . 2]" 1
335 1 16 CYS H 1 23 VAL HA 5.000 . 5.000 4.599 4.131 5.024 0.024 5 0 "[ . 1 . 2]" 1
336 1 16 CYS H 1 24 CYS QB 5.000 . 6.000 4.436 3.538 5.278 . 0 0 "[ . 1 . 2]" 1
337 1 3 LEU QB 1 16 CYS HA 3.500 . 4.500 1.915 1.673 2.205 0.127 9 0 "[ . 1 . 2]" 1
338 1 3 LEU HG 1 16 CYS HA 5.000 . 5.000 3.855 3.329 4.210 . 0 0 "[ . 1 . 2]" 1
339 1 3 LEU QD 1 16 CYS HA 5.000 . 7.400 3.215 2.949 3.570 . 0 0 "[ . 1 . 2]" 1
340 1 3 LEU QB 1 16 CYS QB 6.000 . 8.000 3.719 3.271 4.148 . 0 0 "[ . 1 . 2]" 1
341 1 16 CYS QB 1 22 LEU QB 2.700 . 4.700 2.011 1.737 2.723 0.063 11 0 "[ . 1 . 2]" 1
342 1 16 CYS QB 1 22 LEU HG 5.000 . 6.000 4.562 4.148 5.192 . 0 0 "[ . 1 . 2]" 1
343 1 16 CYS QB 1 22 LEU QD 5.000 . 8.400 3.227 2.752 3.984 . 0 0 "[ . 1 . 2]" 1
344 1 2 CYS QB 1 17 CYS HA 3.500 . 4.500 2.687 1.844 3.986 . 0 0 "[ . 1 . 2]" 1
345 1 2 CYS QB 1 17 CYS H 5.000 . 6.000 3.852 2.955 5.382 . 0 0 "[ . 1 . 2]" 1
346 1 3 LEU HA 1 17 CYS H 5.000 . 5.000 4.938 4.689 5.025 0.025 2 0 "[ . 1 . 2]" 1
347 1 3 LEU QB 1 17 CYS H 5.000 . 6.000 3.648 3.465 3.958 . 0 0 "[ . 1 . 2]" 1
348 1 3 LEU HG 1 17 CYS H 6.000 . 6.000 5.501 5.017 5.718 . 0 0 "[ . 1 . 2]" 1
349 1 4 GLY QA 1 17 CYS H 5.000 . 6.000 4.076 3.689 4.739 . 0 0 "[ . 1 . 2]" 1
350 1 17 CYS H 1 22 LEU QB 5.000 . 6.000 2.738 2.490 3.103 . 0 0 "[ . 1 . 2]" 1
351 1 17 CYS H 1 22 LEU HG 5.000 . 5.000 4.744 4.312 5.007 0.007 9 0 "[ . 1 . 2]" 1
352 1 17 CYS H 1 22 LEU QD 5.000 . 7.400 2.663 2.234 3.194 . 0 0 "[ . 1 . 2]" 1
353 1 17 CYS QB 1 22 LEU QD 5.000 . 8.400 2.245 1.740 2.885 0.060 14 0 "[ . 1 . 2]" 1
354 1 2 CYS QB 1 18 LYS H 5.000 . 6.000 4.303 3.566 5.394 . 0 0 "[ . 1 . 2]" 1
355 1 21 ASN QB 1 34 GLU QB 5.000 . 7.000 3.410 2.308 5.496 . 0 0 "[ . 1 . 2]" 1
356 1 21 ASN QB 1 34 GLU QG 5.000 . 7.000 4.277 1.803 5.498 . 0 0 "[ . 1 . 2]" 1
357 1 16 CYS QB 1 22 LEU H 5.000 . 6.000 3.963 3.715 4.213 . 0 0 "[ . 1 . 2]" 1
358 1 16 CYS QB 1 22 LEU HA 5.000 . 6.000 4.029 3.744 4.608 . 0 0 "[ . 1 . 2]" 1
359 1 22 LEU HA 1 31 CYS QB 5.000 . 6.000 4.191 3.860 4.640 . 0 0 "[ . 1 . 2]" 1
360 1 16 CYS QB 1 23 VAL H 5.000 . 6.000 3.883 3.503 4.300 . 0 0 "[ . 1 . 2]" 1
361 1 23 VAL H 1 31 CYS HA 5.000 . 5.000 3.778 3.552 4.316 . 0 0 "[ . 1 . 2]" 1
362 1 23 VAL H 1 31 CYS QB 5.000 . 6.000 4.218 3.899 4.616 . 0 0 "[ . 1 . 2]" 1
363 1 23 VAL H 1 32 LYS H 3.500 . 3.500 2.530 2.128 3.157 . 0 0 "[ . 1 . 2]" 1
364 1 23 VAL H 1 32 LYS HA 5.000 . 5.000 4.584 4.443 4.743 . 0 0 "[ . 1 . 2]" 1
365 1 23 VAL H 1 32 LYS QB 5.000 . 6.000 3.665 3.284 4.550 . 0 0 "[ . 1 . 2]" 1
366 1 23 VAL H 1 32 LYS QG 5.000 . 6.000 4.834 2.478 5.395 . 0 0 "[ . 1 . 2]" 1
367 1 23 VAL H 1 34 GLU H 5.000 . 5.000 4.495 3.986 5.010 0.010 9 0 "[ . 1 . 2]" 1
368 1 23 VAL H 1 34 GLU QG 5.000 . 6.000 4.718 3.235 5.357 . 0 0 "[ . 1 . 2]" 1
369 1 16 CYS QB 1 23 VAL HA 3.500 . 4.500 2.928 2.420 3.465 . 0 0 "[ . 1 . 2]" 1
370 1 16 CYS H 1 24 CYS H 5.000 . 5.000 4.448 3.931 5.021 0.021 4 0 "[ . 1 . 2]" 1
371 1 11 PRO HA 1 24 CYS H 5.000 . 5.000 4.624 4.061 5.032 0.032 19 0 "[ . 1 . 2]" 1
372 1 14 ASP HA 1 24 CYS H 5.000 . 5.000 3.695 2.965 4.487 . 0 0 "[ . 1 . 2]" 1
373 1 16 CYS QB 1 24 CYS H 5.000 . 6.000 3.666 3.298 4.100 . 0 0 "[ . 1 . 2]" 1
374 1 9 CYS QB 1 24 CYS HA 5.000 . 6.000 4.149 3.119 4.651 . 0 0 "[ . 1 . 2]" 1
375 1 11 PRO HA 1 24 CYS HA 5.000 . 5.000 4.630 4.155 4.924 . 0 0 "[ . 1 . 2]" 1
376 1 16 CYS QB 1 24 CYS HA 5.000 . 6.000 4.554 4.278 4.962 . 0 0 "[ . 1 . 2]" 1
377 1 11 PRO QB 1 24 CYS QB 5.000 . 7.000 3.456 2.775 4.082 . 0 0 "[ . 1 . 2]" 1
378 1 25 SER H 1 30 TRP H 5.000 . 5.000 2.490 2.219 3.167 . 0 0 "[ . 1 . 2]" 1
379 1 25 SER H 1 30 TRP HD1 5.000 . 5.000 2.770 2.486 3.076 . 0 0 "[ . 1 . 2]" 1
380 1 25 SER H 1 30 TRP HA 5.000 . 5.000 4.357 4.125 4.724 . 0 0 "[ . 1 . 2]" 1
381 1 25 SER H 1 31 CYS HA 5.000 . 5.000 3.899 3.467 4.121 . 0 0 "[ . 1 . 2]" 1
382 1 25 SER H 1 32 LYS H 5.000 . 5.000 4.051 3.489 4.935 . 0 0 "[ . 1 . 2]" 1
383 1 25 SER H 1 32 LYS QB 5.000 . 6.000 3.843 3.174 4.568 . 0 0 "[ . 1 . 2]" 1
384 1 25 SER QB 1 32 LYS QB 5.000 . 7.000 2.883 2.119 3.709 . 0 0 "[ . 1 . 2]" 1
385 1 25 SER QB 1 32 LYS QG 5.000 . 7.000 3.946 2.312 5.094 . 0 0 "[ . 1 . 2]" 1
386 1 25 SER QB 1 32 LYS QD 5.000 . 7.000 3.708 2.929 5.028 . 0 0 "[ . 1 . 2]" 1
387 1 11 PRO QB 1 26 ARG H 5.000 . 6.000 4.165 3.238 4.904 . 0 0 "[ . 1 . 2]" 1
388 1 11 PRO QG 1 26 ARG QD 5.000 . 7.000 4.268 2.132 5.383 . 0 0 "[ . 1 . 2]" 1
389 1 6 GLY QA 1 30 TRP HD1 5.000 . 6.000 5.012 4.885 5.050 . 0 0 "[ . 1 . 2]" 1
390 1 8 GLY QA 1 30 TRP H 6.000 . 7.000 4.976 4.607 5.429 . 0 0 "[ . 1 . 2]" 1
391 1 24 CYS HA 1 30 TRP H 5.000 . 5.000 3.929 3.594 4.244 . 0 0 "[ . 1 . 2]" 1
392 1 25 SER HA 1 30 TRP H 5.000 . 5.000 4.712 4.529 4.969 . 0 0 "[ . 1 . 2]" 1
393 1 25 SER QB 1 30 TRP H 3.500 . 4.500 2.478 2.078 3.608 . 0 0 "[ . 1 . 2]" 1
394 1 25 SER QB 1 30 TRP HD1 5.000 . 6.000 2.181 1.922 2.939 . 0 0 "[ . 1 . 2]" 1
395 1 7 LYS HA 1 30 TRP HA 6.000 . 6.000 5.228 5.058 5.394 . 0 0 "[ . 1 . 2]" 1
396 1 7 LYS QB 1 30 TRP HA 5.000 . 6.000 4.690 4.520 4.829 . 0 0 "[ . 1 . 2]" 1
397 1 8 GLY QA 1 30 TRP HA 3.500 . 4.500 2.718 2.369 3.120 . 0 0 "[ . 1 . 2]" 1
398 1 9 CYS QB 1 30 TRP HA 5.000 . 6.000 3.339 2.014 3.946 . 0 0 "[ . 1 . 2]" 1
399 1 25 SER QB 1 30 TRP HE1 5.000 . 6.000 3.076 2.451 3.533 . 0 0 "[ . 1 . 2]" 1
400 1 6 GLY QA 1 30 TRP HE3 3.500 . 4.500 2.418 2.265 2.609 . 0 0 "[ . 1 . 2]" 1
401 1 8 GLY QA 1 30 TRP HE3 5.000 . 6.000 5.053 4.514 5.234 . 0 0 "[ . 1 . 2]" 1
402 1 6 GLY QA 1 30 TRP HZ3 5.000 . 6.000 3.015 2.805 3.313 . 0 0 "[ . 1 . 2]" 1
403 1 5 PHE HA 1 31 CYS H 5.000 . 5.000 4.726 4.442 4.934 . 0 0 "[ . 1 . 2]" 1
404 1 6 GLY QA 1 31 CYS H 5.000 . 6.000 3.502 3.186 3.908 . 0 0 "[ . 1 . 2]" 1
405 1 7 LYS HA 1 31 CYS H 5.000 . 5.000 4.402 4.277 4.559 . 0 0 "[ . 1 . 2]" 1
406 1 7 LYS QB 1 31 CYS H 5.000 . 6.000 3.393 3.091 3.621 . 0 0 "[ . 1 . 2]" 1
407 1 7 LYS QG 1 31 CYS H 5.000 . 6.000 4.951 4.491 5.337 . 0 0 "[ . 1 . 2]" 1
408 1 8 GLY QA 1 31 CYS H 5.000 . 6.000 4.384 4.056 4.641 . 0 0 "[ . 1 . 2]" 1
409 1 9 CYS QB 1 31 CYS H 5.000 . 6.000 3.916 3.072 4.576 . 0 0 "[ . 1 . 2]" 1
410 1 22 LEU QD 1 31 CYS H 5.000 . 7.400 4.912 4.723 5.223 . 0 0 "[ . 1 . 2]" 1
411 1 24 CYS HA 1 31 CYS H 5.000 . 5.000 4.426 4.109 4.740 . 0 0 "[ . 1 . 2]" 1
412 1 5 PHE HA 1 31 CYS HA 5.000 . 5.000 4.846 4.617 5.016 0.016 19 0 "[ . 1 . 2]" 1
413 1 16 CYS QB 1 31 CYS HA 5.000 . 6.000 3.656 3.437 4.053 . 0 0 "[ . 1 . 2]" 1
414 1 22 LEU QB 1 31 CYS HA 5.000 . 6.000 3.714 3.417 3.922 . 0 0 "[ . 1 . 2]" 1
415 1 22 LEU QD 1 31 CYS HA 5.000 . 7.400 4.023 3.709 4.323 . 0 0 "[ . 1 . 2]" 1
416 1 24 CYS HA 1 31 CYS HA 2.700 . 2.700 2.664 2.419 2.742 0.042 7 0 "[ . 1 . 2]" 1
417 1 3 LEU QB 1 31 CYS QB 6.000 . 8.000 3.648 3.296 3.990 . 0 0 "[ . 1 . 2]" 1
418 1 22 LEU QB 1 31 CYS QB 3.500 . 5.500 2.288 1.976 2.619 . 0 0 "[ . 1 . 2]" 1
419 1 22 LEU HG 1 31 CYS QB 5.000 . 6.000 4.685 4.457 5.037 . 0 0 "[ . 1 . 2]" 1
420 1 22 LEU QD 1 31 CYS QB 5.000 . 8.400 2.332 2.050 2.645 . 0 0 "[ . 1 . 2]" 1
421 1 22 LEU HA 1 32 LYS H 5.000 . 5.000 4.025 3.644 4.777 . 0 0 "[ . 1 . 2]" 1
422 1 22 LEU QD 1 32 LYS H 5.000 . 7.400 3.719 3.214 4.018 . 0 0 "[ . 1 . 2]" 1
423 1 23 VAL QG 1 32 LYS H 5.000 . 7.400 3.087 2.789 4.136 . 0 0 "[ . 1 . 2]" 1
424 1 24 CYS HA 1 32 LYS H 5.000 . 5.000 3.645 3.211 3.889 . 0 0 "[ . 1 . 2]" 1
425 1 5 PHE HA 1 32 LYS HA 5.000 . 5.000 4.697 4.365 4.992 . 0 0 "[ . 1 . 2]" 1
426 1 22 LEU QD 1 32 LYS HA 5.000 . 7.400 3.621 3.156 4.006 . 0 0 "[ . 1 . 2]" 1
427 1 22 LEU QD 1 33 TYR H 5.000 . 7.400 3.528 3.123 4.051 . 0 0 "[ . 1 . 2]" 1
428 1 22 LEU HG 1 33 TYR HA 5.000 . 5.000 4.176 3.540 4.633 . 0 0 "[ . 1 . 2]" 1
429 1 22 LEU QD 1 33 TYR HA 5.000 . 7.400 2.333 1.890 3.021 . 0 0 "[ . 1 . 2]" 1
430 1 20 SER QB 1 33 TYR QD 5.000 . 8.400 4.585 3.436 5.930 . 0 0 "[ . 1 . 2]" 1
431 1 21 ASN HA 1 33 TYR QD 5.000 . 7.400 5.735 4.996 6.544 . 0 0 "[ . 1 . 2]" 1
432 1 21 ASN QB 1 33 TYR QD 5.000 . 8.400 3.399 2.768 4.582 . 0 0 "[ . 1 . 2]" 1
433 1 22 LEU HA 1 33 TYR QD 5.000 . 7.400 4.400 3.712 4.880 . 0 0 "[ . 1 . 2]" 1
434 1 22 LEU HG 1 33 TYR QD 5.000 . 7.400 3.988 3.066 4.953 . 0 0 "[ . 1 . 2]" 1
435 1 22 LEU QD 1 33 TYR QD 5.000 . 9.800 2.519 1.792 3.184 0.008 4 0 "[ . 1 . 2]" 1
436 1 20 SER QB 1 33 TYR QE 5.000 . 8.400 3.980 2.486 5.228 . 0 0 "[ . 1 . 2]" 1
437 1 21 ASN HA 1 33 TYR QE 5.000 . 7.400 5.434 4.793 6.318 . 0 0 "[ . 1 . 2]" 1
438 1 21 ASN QB 1 33 TYR QE 5.000 . 8.400 2.736 1.892 4.221 . 0 0 "[ . 1 . 2]" 1
439 1 22 LEU HG 1 33 TYR QE 5.000 . 7.400 4.474 3.713 5.380 . 0 0 "[ . 1 . 2]" 1
440 1 22 LEU QD 1 33 TYR QE 5.000 . 9.800 3.654 2.594 4.810 . 0 0 "[ . 1 . 2]" 1
441 1 21 ASN QB 1 34 GLU H 5.000 . 6.000 3.144 2.363 4.316 . 0 0 "[ . 1 . 2]" 1
442 1 22 LEU HA 1 34 GLU H 5.000 . 5.000 3.714 3.200 4.426 . 0 0 "[ . 1 . 2]" 1
443 1 22 LEU QD 1 34 GLU H 5.000 . 7.400 3.995 3.603 4.779 . 0 0 "[ . 1 . 2]" 1
444 1 23 VAL QG 1 34 GLU H 5.000 . 7.400 3.438 2.959 3.845 . 0 0 "[ . 1 . 2]" 1
445 1 23 VAL QG 1 34 GLU HA 6.000 . 8.400 3.616 2.396 5.273 . 0 0 "[ . 1 . 2]" 1
446 1 23 VAL QG 1 34 GLU QG 5.000 . 8.400 2.398 1.770 3.451 0.030 4 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 17
_Distance_constraint_stats_list.Viol_count 15
_Distance_constraint_stats_list.Viol_total 27.375
_Distance_constraint_stats_list.Viol_max 0.348
_Distance_constraint_stats_list.Viol_rms 0.0297
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0040
_Distance_constraint_stats_list.Viol_average_violations_only 0.0913
_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 2 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 LYS 0.707 0.315 6 0 "[ . 1 . 2]"
1 9 CYS 0.646 0.348 4 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 VAL 0.015 0.015 20 0 "[ . 1 . 2]"
1 24 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ARG 0.646 0.348 4 0 "[ . 1 . 2]"
1 31 CYS 0.707 0.315 6 0 "[ . 1 . 2]"
1 32 LYS 0.015 0.015 20 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 SG 1 17 CYS SG 2.020 . 2.040 2.021 2.019 2.022 . 0 0 "[ . 1 . 2]" 2
2 1 2 CYS SG 1 17 CYS CB 2.990 2.490 3.490 3.030 3.022 3.040 . 0 0 "[ . 1 . 2]" 2
3 1 2 CYS CB 1 17 CYS SG 2.990 2.490 3.490 3.028 3.022 3.032 . 0 0 "[ . 1 . 2]" 2
4 1 9 CYS SG 1 24 CYS SG 2.020 . 2.040 2.020 2.019 2.021 . 0 0 "[ . 1 . 2]" 2
5 1 9 CYS SG 1 24 CYS CB 2.990 2.490 3.490 3.027 3.021 3.031 . 0 0 "[ . 1 . 2]" 2
6 1 9 CYS CB 1 24 CYS SG 2.990 2.490 3.490 3.026 3.022 3.038 . 0 0 "[ . 1 . 2]" 2
7 1 16 CYS SG 1 31 CYS SG 2.020 . 2.040 2.020 2.017 2.022 . 0 0 "[ . 1 . 2]" 2
8 1 16 CYS SG 1 31 CYS CB 2.990 2.490 3.490 3.027 3.009 3.039 . 0 0 "[ . 1 . 2]" 2
9 1 16 CYS CB 1 31 CYS SG 2.990 2.490 3.490 3.030 3.023 3.036 . 0 0 "[ . 1 . 2]" 2
10 1 7 LYS O 1 31 CYS N 2.800 2.400 3.300 3.027 2.866 3.269 . 0 0 "[ . 1 . 2]" 2
11 1 7 LYS O 1 31 CYS H 1.800 . 2.300 2.273 2.041 2.615 0.315 6 0 "[ . 1 . 2]" 2
12 1 23 VAL N 1 32 LYS O 2.800 2.400 3.300 2.958 2.739 3.236 . 0 0 "[ . 1 . 2]" 2
13 1 23 VAL H 1 32 LYS O 1.800 . 2.300 2.018 1.764 2.315 0.015 20 0 "[ . 1 . 2]" 2
14 1 23 VAL O 1 32 LYS N 2.800 2.400 3.300 2.790 2.699 2.961 . 0 0 "[ . 1 . 2]" 2
15 1 23 VAL O 1 32 LYS H 1.800 . 2.300 1.864 1.746 2.082 . 0 0 "[ . 1 . 2]" 2
16 1 9 CYS N 1 29 ARG O 2.800 2.400 3.300 3.083 2.876 3.503 0.203 4 0 "[ . 1 . 2]" 2
17 1 9 CYS H 1 29 ARG O 1.800 . 2.300 2.149 1.899 2.648 0.348 4 0 "[ . 1 . 2]" 2
stop_
save_
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