NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
381127 |
1iw4   |
5348 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1iw4
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 480
_Distance_constraint_stats_list.Viol_count 1137
_Distance_constraint_stats_list.Viol_total 1574.854
_Distance_constraint_stats_list.Viol_max 0.385
_Distance_constraint_stats_list.Viol_rms 0.0303
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0082
_Distance_constraint_stats_list.Viol_average_violations_only 0.0693
_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 ALA 0.236 0.116 12 0 "[ . 1 . 2]"
1 2 HIS 3.828 0.328 9 0 "[ . 1 . 2]"
1 3 MET 5.656 0.328 9 0 "[ . 1 . 2]"
1 4 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 THR 6.645 0.385 3 0 "[ . 1 . 2]"
1 7 GLU 5.888 0.385 3 0 "[ . 1 . 2]"
1 8 PHE 3.241 0.261 18 0 "[ . 1 . 2]"
1 9 ASN 1.503 0.261 18 0 "[ . 1 . 2]"
1 10 PRO 0.057 0.031 17 0 "[ . 1 . 2]"
1 11 LEU 4.839 0.270 20 0 "[ . 1 . 2]"
1 12 CYS 9.083 0.270 20 0 "[ . 1 . 2]"
1 13 ARG 5.824 0.199 4 0 "[ . 1 . 2]"
1 14 CYS 2.289 0.270 11 0 "[ . 1 . 2]"
1 15 ASN 6.439 0.277 17 0 "[ . 1 . 2]"
1 16 LYS 3.358 0.277 17 0 "[ . 1 . 2]"
1 17 MET 5.042 0.211 12 0 "[ . 1 . 2]"
1 18 LEU 1.269 0.138 14 0 "[ . 1 . 2]"
1 19 GLY 0.849 0.109 15 0 "[ . 1 . 2]"
1 20 ASP 2.528 0.090 16 0 "[ . 1 . 2]"
1 21 LEU 2.197 0.126 6 0 "[ . 1 . 2]"
1 22 ILE 3.946 0.250 20 0 "[ . 1 . 2]"
1 23 CYS 4.138 0.182 5 0 "[ . 1 . 2]"
1 24 ALA 4.528 0.137 12 0 "[ . 1 . 2]"
1 25 VAL 3.721 0.151 16 0 "[ . 1 . 2]"
1 26 ILE 2.914 0.174 13 0 "[ . 1 . 2]"
1 27 GLY 4.263 0.164 16 0 "[ . 1 . 2]"
1 28 ASP 1.637 0.126 8 0 "[ . 1 . 2]"
1 29 ALA 3.564 0.174 13 0 "[ . 1 . 2]"
1 30 LYS 0.945 0.118 10 0 "[ . 1 . 2]"
1 31 GLU 0.168 0.044 18 0 "[ . 1 . 2]"
1 32 GLU 0.065 0.031 13 0 "[ . 1 . 2]"
1 33 HIS 1.933 0.126 6 0 "[ . 1 . 2]"
1 34 ARG 0.151 0.031 16 0 "[ . 1 . 2]"
1 35 ASN 0.490 0.078 19 0 "[ . 1 . 2]"
1 36 MET 0.772 0.069 18 0 "[ . 1 . 2]"
1 37 CYS 2.180 0.131 20 0 "[ . 1 . 2]"
1 38 ALA 2.218 0.137 7 0 "[ . 1 . 2]"
1 39 LEU 5.025 0.200 7 0 "[ . 1 . 2]"
1 40 CYS 2.540 0.131 20 0 "[ . 1 . 2]"
1 41 CYS 10.862 0.200 7 0 "[ . 1 . 2]"
1 42 GLU 4.049 0.151 20 0 "[ . 1 . 2]"
1 43 HIS 0.755 0.198 17 0 "[ . 1 . 2]"
1 44 PRO 0.315 0.106 13 0 "[ . 1 . 2]"
1 45 GLY 0.079 0.053 15 0 "[ . 1 . 2]"
1 46 GLY 0.079 0.053 15 0 "[ . 1 . 2]"
1 47 PHE 0.492 0.106 13 0 "[ . 1 . 2]"
1 48 GLU 2.638 0.260 6 0 "[ . 1 . 2]"
1 49 TYR 7.378 0.250 20 0 "[ . 1 . 2]"
1 50 SER 2.542 0.134 20 0 "[ . 1 . 2]"
1 51 ASN 3.142 0.171 18 0 "[ . 1 . 2]"
1 52 GLY 5.361 0.171 18 0 "[ . 1 . 2]"
1 53 PRO 0.079 0.079 4 0 "[ . 1 . 2]"
1 54 CYS 0.008 0.005 16 0 "[ . 1 . 2]"
1 55 GLU 0.052 0.043 13 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 ALA HA 1 2 HIS H 2.500 . 2.500 2.380 2.137 2.616 0.116 12 0 "[ . 1 . 2]" 1
2 1 2 HIS H 1 2 HIS QB 3.100 . 3.100 2.573 2.154 2.996 . 0 0 "[ . 1 . 2]" 1
3 1 2 HIS H 1 3 MET H 4.000 . 4.000 3.683 2.796 4.194 0.194 5 0 "[ . 1 . 2]" 1
4 1 2 HIS QB 1 48 GLU HA 5.000 . 5.000 3.044 1.880 4.509 . 0 0 "[ . 1 . 2]" 1
5 1 2 HIS H 1 49 TYR QD 2.000 . 7.400 5.582 4.350 6.771 . 0 0 "[ . 1 . 2]" 1
6 1 2 HIS H 1 49 TYR QE 7.400 . 7.400 5.483 3.638 6.903 . 0 0 "[ . 1 . 2]" 1
7 1 2 HIS HA 1 3 MET H 2.500 . 2.500 2.537 2.156 2.828 0.328 9 0 "[ . 1 . 2]" 1
8 1 2 HIS HA 1 49 TYR H 2.000 . 5.000 3.812 1.915 5.124 0.124 8 0 "[ . 1 . 2]" 1
9 1 2 HIS HA 1 49 TYR QD 2.000 . 7.400 4.778 1.985 6.492 . 0 0 "[ . 1 . 2]" 1
10 1 2 HIS HA 1 49 TYR QE 2.000 . 7.400 4.849 2.581 6.637 . 0 0 "[ . 1 . 2]" 1
11 1 2 HIS QB 1 3 MET H 5.000 . 5.000 3.355 1.537 3.998 0.263 9 0 "[ . 1 . 2]" 1
12 1 2 HIS HD2 1 48 GLU QB 2.000 . 6.000 3.929 1.994 5.271 . 0 0 "[ . 1 . 2]" 1
13 1 2 HIS HE1 1 48 GLU QB 2.000 . 6.000 4.541 2.263 5.449 . 0 0 "[ . 1 . 2]" 1
14 1 3 MET H 1 48 GLU HA 4.000 . 4.000 4.086 3.480 4.260 0.260 6 0 "[ . 1 . 2]" 1
15 1 3 MET H 1 49 TYR QE 7.400 . 7.400 3.854 1.795 5.881 0.005 18 0 "[ . 1 . 2]" 1
16 1 3 MET HA 1 4 ASP H 4.000 . 4.000 2.866 2.168 3.563 . 0 0 "[ . 1 . 2]" 1
17 1 3 MET HA 1 4 ASP QB 2.000 . 6.000 4.662 3.777 5.307 . 0 0 "[ . 1 . 2]" 1
18 1 3 MET HA 1 49 TYR QE 7.400 . 7.400 4.356 2.648 6.334 . 0 0 "[ . 1 . 2]" 1
19 1 4 ASP HA 1 5 CYS H 3.000 . 3.000 2.323 2.143 2.926 . 0 0 "[ . 1 . 2]" 1
20 1 4 ASP QB 1 51 ASN QB 2.000 . 7.000 5.478 4.692 5.678 . 0 0 "[ . 1 . 2]" 1
21 1 5 CYS HA 1 6 THR H 4.000 . 4.000 2.638 2.169 3.195 . 0 0 "[ . 1 . 2]" 1
22 1 6 THR H 1 6 THR HB 4.000 . 4.000 2.783 2.098 3.581 . 0 0 "[ . 1 . 2]" 1
23 1 6 THR H 1 7 GLU QB 6.000 . 6.000 5.031 4.393 5.354 . 0 0 "[ . 1 . 2]" 1
24 1 6 THR H 1 7 GLU H 5.000 2.800 5.000 3.189 2.752 4.060 0.048 1 0 "[ . 1 . 2]" 1
25 1 6 THR H 1 12 CYS QB 6.000 . 6.000 5.294 5.198 5.425 . 0 0 "[ . 1 . 2]" 1
26 1 6 THR H 1 40 CYS QB 2.000 . 6.000 2.959 1.801 4.363 . 0 0 "[ . 1 . 2]" 1
27 1 6 THR HA 1 7 GLU H 5.000 3.800 5.000 3.537 3.415 3.611 0.385 3 0 "[ . 1 . 2]" 1
28 1 6 THR HA 1 8 PHE H 2.000 . 5.000 4.930 3.746 5.194 0.194 15 0 "[ . 1 . 2]" 1
29 1 6 THR HB 1 37 CYS QB 2.000 . 6.000 4.204 1.891 5.325 . 0 0 "[ . 1 . 2]" 1
30 1 6 THR MG 1 8 PHE QB 2.000 . 7.000 4.340 3.170 5.183 . 0 0 "[ . 1 . 2]" 1
31 1 7 GLU H 1 7 GLU QG 4.000 . 4.000 3.093 2.309 3.774 . 0 0 "[ . 1 . 2]" 1
32 1 7 GLU H 1 8 PHE H 2.000 . 5.000 2.948 1.700 4.127 0.100 18 0 "[ . 1 . 2]" 1
33 1 7 GLU HA 1 8 PHE QD 8.400 . 8.400 5.017 3.937 5.799 . 0 0 "[ . 1 . 2]" 1
34 1 7 GLU HA 1 8 PHE H 2.000 . 5.000 2.751 2.233 3.515 . 0 0 "[ . 1 . 2]" 1
35 1 7 GLU QB 1 8 PHE H 2.000 . 5.000 3.765 2.871 4.050 . 0 0 "[ . 1 . 2]" 1
36 1 7 GLU QB 1 8 PHE QD 2.000 . 8.400 4.576 3.419 5.260 . 0 0 "[ . 1 . 2]" 1
37 1 7 GLU QB 1 8 PHE QE 8.400 . 8.400 5.289 3.526 6.576 . 0 0 "[ . 1 . 2]" 1
38 1 7 GLU QG 1 8 PHE H 2.000 . 5.000 3.837 2.632 4.528 . 0 0 "[ . 1 . 2]" 1
39 1 7 GLU QG 1 8 PHE QD 2.000 . 8.400 4.228 2.237 6.433 . 0 0 "[ . 1 . 2]" 1
40 1 8 PHE HA 1 9 ASN H 2.500 . 3.000 2.916 2.617 3.110 0.110 19 0 "[ . 1 . 2]" 1
41 1 8 PHE H 1 8 PHE QB 2.000 . 4.500 2.963 2.394 3.371 . 0 0 "[ . 1 . 2]" 1
42 1 8 PHE QB 1 9 ASN H 2.000 . 4.500 1.811 1.539 2.030 0.261 18 0 "[ . 1 . 2]" 1
43 1 8 PHE H 1 11 LEU QB 2.000 . 6.000 5.032 2.972 5.467 . 0 0 "[ . 1 . 2]" 1
44 1 8 PHE QB 1 9 ASN QB 2.000 . 7.000 3.709 3.321 4.428 . 0 0 "[ . 1 . 2]" 1
45 1 8 PHE QD 1 9 ASN QB 2.000 . 8.400 4.476 2.756 5.628 . 0 0 "[ . 1 . 2]" 1
46 1 8 PHE QD 1 11 LEU QD 2.000 . 9.800 5.312 3.094 6.526 . 0 0 "[ . 1 . 2]" 1
47 1 8 PHE QD 1 11 LEU HA 2.000 . 7.400 5.414 3.028 6.960 . 0 0 "[ . 1 . 2]" 1
48 1 9 ASN H 1 9 ASN QB 3.100 . 3.100 2.415 2.063 2.966 . 0 0 "[ . 1 . 2]" 1
49 1 9 ASN H 1 9 ASN QD 4.000 . 4.000 3.107 2.352 3.647 . 0 0 "[ . 1 . 2]" 1
50 1 9 ASN HA 1 10 PRO QD 6.000 . 6.000 3.534 3.500 3.601 . 0 0 "[ . 1 . 2]" 1
51 1 9 ASN QB 1 11 LEU QD 2.000 . 8.400 4.751 3.633 5.582 . 0 0 "[ . 1 . 2]" 1
52 1 10 PRO HA 1 11 LEU H 2.500 . 2.500 2.377 2.266 2.531 0.031 17 0 "[ . 1 . 2]" 1
53 1 10 PRO QB 1 11 LEU H 2.000 . 6.000 3.870 3.733 3.969 . 0 0 "[ . 1 . 2]" 1
54 1 10 PRO QB 1 13 ARG QB 2.000 . 7.000 2.769 2.187 4.007 . 0 0 "[ . 1 . 2]" 1
55 1 10 PRO QG 1 13 ARG QB 2.000 . 7.000 4.046 3.219 5.553 . 0 0 "[ . 1 . 2]" 1
56 1 11 LEU H 1 11 LEU QB 3.100 . 3.100 2.492 2.057 2.790 . 0 0 "[ . 1 . 2]" 1
57 1 11 LEU H 1 11 LEU HG 5.000 . 5.000 3.297 1.924 4.368 . 0 0 "[ . 1 . 2]" 1
58 1 11 LEU H 1 12 CYS H 5.000 . 5.000 4.533 4.387 4.661 . 0 0 "[ . 1 . 2]" 1
59 1 11 LEU HA 1 12 CYS H 2.500 . 2.500 2.591 2.437 2.770 0.270 20 0 "[ . 1 . 2]" 1
60 1 11 LEU HA 1 13 ARG H 4.000 . 4.000 4.113 4.019 4.190 0.190 4 0 "[ . 1 . 2]" 1
61 1 11 LEU QB 1 12 CYS H 4.000 . 4.000 2.000 1.647 2.358 0.153 5 0 "[ . 1 . 2]" 1
62 1 11 LEU QB 1 41 CYS QB 2.000 . 7.000 2.116 1.811 3.592 . 0 0 "[ . 1 . 2]" 1
63 1 11 LEU HG 1 12 CYS H 5.000 . 5.000 3.956 2.586 4.817 . 0 0 "[ . 1 . 2]" 1
64 1 11 LEU QD 1 12 CYS H 7.400 . 7.400 3.040 2.391 3.642 . 0 0 "[ . 1 . 2]" 1
65 1 11 LEU QD 1 12 CYS QB 2.000 . 8.400 4.027 2.424 4.870 . 0 0 "[ . 1 . 2]" 1
66 1 11 LEU QD 1 41 CYS H 7.900 . 7.900 4.982 4.395 5.717 . 0 0 "[ . 1 . 2]" 1
67 1 12 CYS H 1 12 CYS QB 3.600 . 3.600 2.362 2.139 2.589 . 0 0 "[ . 1 . 2]" 1
68 1 12 CYS H 1 13 ARG H 3.500 . 3.500 3.660 3.630 3.699 0.199 4 0 "[ . 1 . 2]" 1
69 1 12 CYS H 1 41 CYS H 4.000 . 4.000 4.093 3.914 4.156 0.156 17 0 "[ . 1 . 2]" 1
70 1 12 CYS H 1 41 CYS HA 4.000 . 4.000 4.064 3.905 4.131 0.131 18 0 "[ . 1 . 2]" 1
71 1 12 CYS H 1 41 CYS HB3 5.000 . 5.000 2.117 1.975 2.462 . 0 0 "[ . 1 . 2]" 1
72 1 12 CYS H 1 41 CYS HB2 5.000 . 5.000 2.701 2.048 3.121 . 0 0 "[ . 1 . 2]" 1
73 1 12 CYS HA 1 13 ARG H 3.000 . 3.000 2.421 2.319 2.526 . 0 0 "[ . 1 . 2]" 1
74 1 12 CYS HA 1 14 CYS H 4.000 . 4.000 3.218 2.964 3.490 . 0 0 "[ . 1 . 2]" 1
75 1 12 CYS HA 1 41 CYS HB3 5.000 . 5.000 3.562 2.906 3.762 . 0 0 "[ . 1 . 2]" 1
76 1 12 CYS HA 1 41 CYS HB2 5.000 . 5.000 4.772 4.013 5.037 0.037 4 0 "[ . 1 . 2]" 1
77 1 12 CYS QB 1 13 ARG H 5.000 . 5.000 3.919 3.855 3.967 . 0 0 "[ . 1 . 2]" 1
78 1 13 ARG H 1 13 ARG QB 3.600 . 3.600 2.386 2.094 2.977 . 0 0 "[ . 1 . 2]" 1
79 1 13 ARG H 1 14 CYS H 3.000 . 3.000 2.932 2.539 3.057 0.057 8 0 "[ . 1 . 2]" 1
80 1 13 ARG H 1 14 CYS QB 5.000 . 5.000 4.350 3.788 4.693 . 0 0 "[ . 1 . 2]" 1
81 1 13 ARG HA 1 14 CYS H 3.000 . 3.000 2.821 2.689 2.977 . 0 0 "[ . 1 . 2]" 1
82 1 14 CYS H 1 15 ASN H 4.000 . 4.000 4.046 3.704 4.270 0.270 11 0 "[ . 1 . 2]" 1
83 1 14 CYS HA 1 15 ASN H 2.500 . 2.500 2.235 2.093 2.642 0.142 14 0 "[ . 1 . 2]" 1
84 1 14 CYS QB 1 15 ASN H 4.000 . 4.000 3.257 1.923 3.666 . 0 0 "[ . 1 . 2]" 1
85 1 14 CYS QB 1 16 LYS H 6.000 . 6.000 4.393 3.906 5.292 . 0 0 "[ . 1 . 2]" 1
86 1 14 CYS QB 1 38 ALA H 6.000 . 6.000 4.982 4.249 5.351 . 0 0 "[ . 1 . 2]" 1
87 1 15 ASN H 1 15 ASN HB3 3.500 . 3.500 3.206 2.115 3.585 0.085 10 0 "[ . 1 . 2]" 1
88 1 15 ASN H 1 15 ASN HB2 3.500 . 3.500 2.416 2.057 3.360 . 0 0 "[ . 1 . 2]" 1
89 1 15 ASN H 1 16 LYS H 4.000 . 4.000 2.457 1.928 4.039 0.039 14 0 "[ . 1 . 2]" 1
90 1 15 ASN H 1 35 ASN QD 6.000 . 6.000 4.350 2.368 5.355 . 0 0 "[ . 1 . 2]" 1
91 1 15 ASN HA 1 16 LYS H 3.500 . 3.500 3.478 2.916 3.554 0.054 4 0 "[ . 1 . 2]" 1
92 1 15 ASN HA 1 17 MET H 4.000 . 4.000 3.976 3.443 4.191 0.191 14 0 "[ . 1 . 2]" 1
93 1 15 ASN HB3 1 16 LYS H 3.000 . 3.000 2.626 1.788 3.010 0.012 14 0 "[ . 1 . 2]" 1
94 1 15 ASN HB2 1 16 LYS H 3.000 . 3.000 3.039 2.840 3.277 0.277 17 0 "[ . 1 . 2]" 1
95 1 15 ASN HB3 1 17 MET H 5.000 . 5.000 3.695 1.853 4.314 . 0 0 "[ . 1 . 2]" 1
96 1 15 ASN HB2 1 17 MET H 5.000 . 5.000 5.007 3.521 5.211 0.211 12 0 "[ . 1 . 2]" 1
97 1 15 ASN QD 1 17 MET QB 6.000 . 6.000 4.038 3.199 4.646 . 0 0 "[ . 1 . 2]" 1
98 1 15 ASN QD 1 38 ALA MB 2.000 . 7.000 4.617 3.523 5.237 . 0 0 "[ . 1 . 2]" 1
99 1 16 LYS H 1 16 LYS QB 3.600 . 3.600 2.317 2.207 2.553 . 0 0 "[ . 1 . 2]" 1
100 1 16 LYS H 1 16 LYS QD 6.000 . 6.000 3.866 2.113 4.685 . 0 0 "[ . 1 . 2]" 1
101 1 16 LYS H 1 17 MET H 3.500 . 3.500 3.404 1.946 3.662 0.162 15 0 "[ . 1 . 2]" 1
102 1 16 LYS HA 1 17 MET H 3.500 . 3.500 2.638 2.474 3.420 . 0 0 "[ . 1 . 2]" 1
103 1 16 LYS HA 1 35 ASN QD 5.000 . 5.000 4.063 2.009 4.458 . 0 0 "[ . 1 . 2]" 1
104 1 16 LYS QG 1 19 GLY H 6.000 . 6.000 5.169 4.352 5.487 . 0 0 "[ . 1 . 2]" 1
105 1 16 LYS QD 1 17 MET H 6.000 . 6.000 5.042 3.638 5.399 . 0 0 "[ . 1 . 2]" 1
106 1 17 MET H 1 17 MET QB 3.100 . 3.100 2.437 2.085 2.856 . 0 0 "[ . 1 . 2]" 1
107 1 17 MET H 1 35 ASN QD 6.000 . 6.000 2.927 2.163 3.693 . 0 0 "[ . 1 . 2]" 1
108 1 17 MET HA 1 18 LEU H 2.500 . 2.500 2.392 2.126 2.638 0.138 14 0 "[ . 1 . 2]" 1
109 1 17 MET QB 1 18 LEU H 4.000 . 4.000 3.621 2.147 3.891 . 0 0 "[ . 1 . 2]" 1
110 1 17 MET QB 1 35 ASN QD 7.000 . 7.000 2.884 1.835 3.976 . 0 0 "[ . 1 . 2]" 1
111 1 18 LEU H 1 18 LEU QB 3.600 . 3.600 3.108 2.411 3.380 . 0 0 "[ . 1 . 2]" 1
112 1 18 LEU H 1 18 LEU HG 5.000 . 5.000 2.851 1.938 4.230 . 0 0 "[ . 1 . 2]" 1
113 1 18 LEU HA 1 19 GLY H 2.500 . 2.500 2.512 2.164 2.609 0.109 15 0 "[ . 1 . 2]" 1
114 1 18 LEU HB3 1 19 GLY H 5.000 . 5.000 4.556 3.566 4.656 . 0 0 "[ . 1 . 2]" 1
115 1 18 LEU HB2 1 19 GLY H 5.000 . 5.000 4.209 2.092 4.433 . 0 0 "[ . 1 . 2]" 1
116 1 18 LEU QD 1 35 ASN QD 8.900 . 8.900 4.945 4.106 5.900 . 0 0 "[ . 1 . 2]" 1
117 1 19 GLY H 1 34 ARG QG 6.000 . 6.000 3.893 1.985 5.345 . 0 0 "[ . 1 . 2]" 1
118 1 19 GLY H 1 20 ASP H 5.000 . 5.000 3.778 2.736 4.637 . 0 0 "[ . 1 . 2]" 1
119 1 19 GLY QA 1 20 ASP H 3.500 . 3.500 2.241 2.087 2.812 . 0 0 "[ . 1 . 2]" 1
120 1 20 ASP H 1 20 ASP HB3 3.500 . 3.500 3.562 3.548 3.589 0.089 17 0 "[ . 1 . 2]" 1
121 1 20 ASP H 1 20 ASP HB2 2.800 . 2.800 2.760 2.597 2.890 0.090 16 0 "[ . 1 . 2]" 1
122 1 20 ASP HA 1 21 LEU H 2.500 . 2.500 2.519 2.422 2.572 0.072 15 0 "[ . 1 . 2]" 1
123 1 20 ASP HA 1 34 ARG HE 5.000 . 5.000 4.749 3.801 5.014 0.014 6 0 "[ . 1 . 2]" 1
124 1 20 ASP HB3 1 21 LEU H 3.000 . 3.000 2.248 2.019 2.640 . 0 0 "[ . 1 . 2]" 1
125 1 20 ASP HB2 1 21 LEU H 3.000 . 3.000 3.022 2.981 3.078 0.078 16 0 "[ . 1 . 2]" 1
126 1 20 ASP HB3 1 22 ILE MG 6.500 . 6.500 4.944 3.868 5.356 . 0 0 "[ . 1 . 2]" 1
127 1 20 ASP HB2 1 22 ILE MG 6.500 . 6.500 4.041 3.077 5.375 . 0 0 "[ . 1 . 2]" 1
128 1 21 LEU H 1 21 LEU QB 3.100 . 3.100 2.733 2.416 3.168 0.068 16 0 "[ . 1 . 2]" 1
129 1 21 LEU H 1 21 LEU HG 5.000 . 5.000 3.638 1.843 4.688 . 0 0 "[ . 1 . 2]" 1
130 1 21 LEU H 1 22 ILE MG 6.000 . 6.000 4.644 4.014 5.030 . 0 0 "[ . 1 . 2]" 1
131 1 21 LEU H 1 22 ILE H 4.000 . 4.000 3.667 2.725 3.980 . 0 0 "[ . 1 . 2]" 1
132 1 21 LEU HA 1 22 ILE H 2.500 . 2.500 2.271 2.133 2.525 0.025 11 0 "[ . 1 . 2]" 1
133 1 21 LEU HA 1 33 HIS H 4.000 . 4.000 4.009 3.781 4.126 0.126 6 0 "[ . 1 . 2]" 1
134 1 21 LEU HA 1 34 ARG HA 4.000 . 4.000 3.187 1.964 4.031 0.031 16 0 "[ . 1 . 2]" 1
135 1 21 LEU HA 1 34 ARG HE 5.000 . 5.000 3.875 2.583 5.006 0.006 2 0 "[ . 1 . 2]" 1
136 1 21 LEU QB 1 22 ILE H 5.000 . 5.000 3.892 3.632 4.025 . 0 0 "[ . 1 . 2]" 1
137 1 21 LEU QB 1 53 PRO QD 7.000 . 7.000 4.538 3.341 5.542 . 0 0 "[ . 1 . 2]" 1
138 1 21 LEU HG 1 22 ILE H 5.000 . 5.000 4.478 3.957 5.089 0.089 20 0 "[ . 1 . 2]" 1
139 1 21 LEU HG 1 52 GLY H 5.000 . 5.000 3.856 2.285 5.075 0.075 6 0 "[ . 1 . 2]" 1
140 1 21 LEU HG 1 53 PRO QD 6.000 . 6.000 4.421 2.985 5.328 . 0 0 "[ . 1 . 2]" 1
141 1 21 LEU QD 1 22 ILE H 7.400 . 7.400 3.534 2.694 4.505 . 0 0 "[ . 1 . 2]" 1
142 1 21 LEU QD 1 22 ILE HB 7.400 . 7.400 5.131 4.871 5.636 . 0 0 "[ . 1 . 2]" 1
143 1 21 LEU QD 1 34 ARG HE 7.900 . 7.900 4.555 3.288 5.398 . 0 0 "[ . 1 . 2]" 1
144 1 21 LEU QD 1 52 GLY H 7.900 . 7.900 3.502 2.024 4.871 . 0 0 "[ . 1 . 2]" 1
145 1 21 LEU QD 1 52 GLY QA 2.000 . 8.400 3.201 1.792 4.843 0.008 2 0 "[ . 1 . 2]" 1
146 1 21 LEU QD 1 53 PRO QB 8.900 . 8.900 2.820 1.929 3.995 . 0 0 "[ . 1 . 2]" 1
147 1 21 LEU QD 1 53 PRO QG 2.000 . 8.900 3.911 2.735 5.014 . 0 0 "[ . 1 . 2]" 1
148 1 21 LEU QD 1 53 PRO QD 8.900 . 8.900 3.185 1.721 4.767 0.079 4 0 "[ . 1 . 2]" 1
149 1 21 LEU QD 1 54 CYS H 7.900 . 7.900 3.563 1.913 4.901 . 0 0 "[ . 1 . 2]" 1
150 1 22 ILE H 1 22 ILE HB 3.000 . 3.000 2.976 2.184 3.080 0.080 10 0 "[ . 1 . 2]" 1
151 1 22 ILE H 1 32 GLU HA 5.000 . 5.000 4.860 4.537 5.016 0.016 18 0 "[ . 1 . 2]" 1
152 1 22 ILE HA 1 23 CYS H 2.500 . 2.500 2.289 2.166 2.439 . 0 0 "[ . 1 . 2]" 1
153 1 22 ILE HA 1 36 MET QB 6.000 . 6.000 4.764 4.191 5.263 . 0 0 "[ . 1 . 2]" 1
154 1 22 ILE HA 1 52 GLY H 4.000 . 4.000 2.556 2.193 3.108 . 0 0 "[ . 1 . 2]" 1
155 1 22 ILE HB 1 23 CYS H 2.000 . 5.000 3.721 3.394 3.955 . 0 0 "[ . 1 . 2]" 1
156 1 22 ILE HB 1 49 TYR HA 6.000 . 6.000 6.076 5.942 6.172 0.172 1 0 "[ . 1 . 2]" 1
157 1 22 ILE HB 1 49 TYR HB3 5.000 . 5.000 5.035 4.765 5.170 0.170 15 0 "[ . 1 . 2]" 1
158 1 22 ILE HB 1 49 TYR HB2 5.000 . 5.000 3.829 3.670 3.973 . 0 0 "[ . 1 . 2]" 1
159 1 22 ILE HB 1 49 TYR QD 8.400 . 8.400 4.054 2.681 4.929 . 0 0 "[ . 1 . 2]" 1
160 1 22 ILE HB 1 49 TYR QE 8.400 . 8.400 5.282 4.022 6.243 . 0 0 "[ . 1 . 2]" 1
161 1 22 ILE MG 1 23 CYS H 6.000 . 6.000 3.858 2.345 4.045 . 0 0 "[ . 1 . 2]" 1
162 1 22 ILE MG 1 24 ALA H 6.500 . 6.500 3.839 2.568 4.387 . 0 0 "[ . 1 . 2]" 1
163 1 22 ILE MG 1 33 HIS H 2.000 . 6.000 2.449 1.910 3.076 . 0 0 "[ . 1 . 2]" 1
164 1 22 ILE MG 1 33 HIS HD1 2.000 . 6.000 3.632 2.263 4.990 . 0 0 "[ . 1 . 2]" 1
165 1 22 ILE MG 1 49 TYR HA 6.500 . 6.500 5.384 3.385 5.569 . 0 0 "[ . 1 . 2]" 1
166 1 22 ILE MG 1 49 TYR HB3 6.500 . 6.500 4.194 2.518 4.686 . 0 0 "[ . 1 . 2]" 1
167 1 22 ILE MG 1 49 TYR HB2 6.500 . 6.500 3.785 2.136 4.096 . 0 0 "[ . 1 . 2]" 1
168 1 22 ILE MG 1 49 TYR QD 8.900 . 8.900 4.158 3.570 4.881 . 0 0 "[ . 1 . 2]" 1
169 1 22 ILE MG 1 49 TYR QE 8.900 . 8.900 5.253 4.732 6.023 . 0 0 "[ . 1 . 2]" 1
170 1 22 ILE MG 1 51 ASN HA 6.500 . 6.500 4.325 3.775 4.733 . 0 0 "[ . 1 . 2]" 1
171 1 22 ILE MG 1 51 ASN QD 6.500 . 6.500 4.304 3.487 4.832 . 0 0 "[ . 1 . 2]" 1
172 1 22 ILE MG 1 52 GLY H 6.500 . 6.500 4.964 4.397 5.331 . 0 0 "[ . 1 . 2]" 1
173 1 22 ILE QG 1 49 TYR H 6.000 . 6.000 4.820 4.570 5.110 . 0 0 "[ . 1 . 2]" 1
174 1 22 ILE QG 1 49 TYR QD 8.400 . 8.400 2.466 1.550 3.166 0.250 20 0 "[ . 1 . 2]" 1
175 1 22 ILE QG 1 49 TYR QE 8.400 . 8.400 4.087 3.702 4.588 . 0 0 "[ . 1 . 2]" 1
176 1 22 ILE MD 1 24 ALA H 6.500 . 6.500 2.166 1.779 5.213 0.021 16 0 "[ . 1 . 2]" 1
177 1 22 ILE MD 1 24 ALA HA 6.500 . 6.500 2.510 2.217 5.134 . 0 0 "[ . 1 . 2]" 1
178 1 22 ILE MD 1 33 HIS QB 2.000 . 7.000 2.987 1.791 4.502 0.009 17 0 "[ . 1 . 2]" 1
179 1 22 ILE MD 1 33 HIS H 2.000 . 6.000 3.231 2.667 4.956 . 0 0 "[ . 1 . 2]" 1
180 1 22 ILE MD 1 33 HIS HD2 2.000 . 6.000 4.283 2.841 5.023 . 0 0 "[ . 1 . 2]" 1
181 1 22 ILE MD 1 36 MET H 6.500 . 6.500 5.203 4.368 5.351 . 0 0 "[ . 1 . 2]" 1
182 1 22 ILE MD 1 36 MET HA 6.500 . 6.500 3.644 3.225 4.059 . 0 0 "[ . 1 . 2]" 1
183 1 22 ILE MD 1 36 MET QB 2.000 . 7.000 3.435 1.878 3.875 . 0 0 "[ . 1 . 2]" 1
184 1 22 ILE MD 1 39 LEU QD 2.000 . 7.000 2.598 1.806 3.593 . 0 0 "[ . 1 . 2]" 1
185 1 22 ILE MD 1 39 LEU MD2 2.000 . 7.000 3.391 1.953 4.901 . 0 0 "[ . 1 . 2]" 1
186 1 22 ILE MD 1 49 TYR H 6.500 . 6.500 4.690 4.228 4.993 . 0 0 "[ . 1 . 2]" 1
187 1 22 ILE MD 1 49 TYR HA 6.500 . 6.500 2.943 2.558 4.248 . 0 0 "[ . 1 . 2]" 1
188 1 22 ILE MD 1 49 TYR HB3 6.500 . 6.500 2.062 1.737 2.886 0.063 6 0 "[ . 1 . 2]" 1
189 1 22 ILE MD 1 49 TYR HB2 6.500 . 6.500 2.053 1.888 2.337 . 0 0 "[ . 1 . 2]" 1
190 1 22 ILE MD 1 49 TYR QD 8.900 . 8.900 3.156 1.970 3.674 . 0 0 "[ . 1 . 2]" 1
191 1 22 ILE MD 1 49 TYR QE 8.900 . 8.900 4.726 2.934 5.303 . 0 0 "[ . 1 . 2]" 1
192 1 22 ILE MD 1 50 SER H 6.500 . 6.500 3.169 2.802 3.838 . 0 0 "[ . 1 . 2]" 1
193 1 23 CYS H 1 23 CYS QB 3.600 . 3.600 2.638 2.405 3.157 . 0 0 "[ . 1 . 2]" 1
194 1 23 CYS H 1 24 ALA H 4.000 . 4.000 3.833 3.761 3.900 . 0 0 "[ . 1 . 2]" 1
195 1 23 CYS H 1 49 TYR HA 4.000 . 4.000 4.092 3.918 4.182 0.182 5 0 "[ . 1 . 2]" 1
196 1 23 CYS H 1 49 TYR HB3 5.000 . 5.000 4.646 4.338 5.043 0.043 20 0 "[ . 1 . 2]" 1
197 1 23 CYS H 1 49 TYR HB2 5.000 . 5.000 3.246 3.125 3.353 . 0 0 "[ . 1 . 2]" 1
198 1 23 CYS H 1 49 TYR QD 7.400 . 7.400 4.621 3.877 5.165 . 0 0 "[ . 1 . 2]" 1
199 1 23 CYS H 1 49 TYR QE 7.400 . 7.400 6.574 5.837 6.943 . 0 0 "[ . 1 . 2]" 1
200 1 23 CYS H 1 50 SER H 3.500 . 3.500 2.235 2.076 2.383 . 0 0 "[ . 1 . 2]" 1
201 1 23 CYS H 1 52 GLY H 4.000 . 4.000 4.106 4.060 4.154 0.154 16 0 "[ . 1 . 2]" 1
202 1 23 CYS HA 1 24 ALA H 2.500 . 2.500 2.266 2.182 2.301 . 0 0 "[ . 1 . 2]" 1
203 1 23 CYS HA 1 32 GLU HA 5.000 . 5.000 2.393 2.011 2.852 . 0 0 "[ . 1 . 2]" 1
204 1 23 CYS HA 1 32 GLU QB 5.000 . 5.000 4.021 3.605 4.427 . 0 0 "[ . 1 . 2]" 1
205 1 23 CYS HA 1 32 GLU QG 6.000 . 6.000 3.120 1.948 4.686 . 0 0 "[ . 1 . 2]" 1
206 1 23 CYS QB 1 32 GLU QB 2.000 . 7.000 4.983 4.308 5.479 . 0 0 "[ . 1 . 2]" 1
207 1 23 CYS QB 1 32 GLU QG 2.000 . 7.000 3.707 2.427 5.471 . 0 0 "[ . 1 . 2]" 1
208 1 23 CYS QB 1 24 ALA H 5.000 . 5.000 3.877 3.688 4.036 . 0 0 "[ . 1 . 2]" 1
209 1 23 CYS QB 1 50 SER H 6.000 . 6.000 3.034 2.487 4.144 . 0 0 "[ . 1 . 2]" 1
210 1 23 CYS QB 1 50 SER QB 2.000 . 7.000 3.015 1.785 4.710 0.015 4 0 "[ . 1 . 2]" 1
211 1 23 CYS QB 1 54 CYS HA 6.000 . 6.000 4.708 4.240 5.412 . 0 0 "[ . 1 . 2]" 1
212 1 23 CYS QB 1 54 CYS H 2.000 . 6.000 4.283 2.930 5.018 . 0 0 "[ . 1 . 2]" 1
213 1 23 CYS QB 1 55 GLU H 6.000 . 6.000 3.663 1.757 5.042 0.043 13 0 "[ . 1 . 2]" 1
214 1 24 ALA H 1 24 ALA MB 3.600 . 3.600 2.140 2.070 2.310 . 0 0 "[ . 1 . 2]" 1
215 1 24 ALA H 1 31 GLU H 4.000 . 4.000 3.748 3.488 4.010 0.010 6 0 "[ . 1 . 2]" 1
216 1 24 ALA H 1 31 GLU QB 6.000 . 6.000 4.868 4.351 5.370 . 0 0 "[ . 1 . 2]" 1
217 1 24 ALA H 1 32 GLU HA 4.000 . 4.000 2.965 2.509 3.474 . 0 0 "[ . 1 . 2]" 1
218 1 24 ALA H 1 33 HIS H 4.000 . 4.000 4.036 3.539 4.124 0.124 6 0 "[ . 1 . 2]" 1
219 1 24 ALA H 1 25 VAL H 4.500 . 4.500 4.556 4.511 4.589 0.089 18 0 "[ . 1 . 2]" 1
220 1 24 ALA HA 1 25 VAL H 2.500 . 2.500 2.220 2.105 2.370 . 0 0 "[ . 1 . 2]" 1
221 1 24 ALA HA 1 25 VAL QG 7.400 . 7.400 3.421 3.122 3.869 . 0 0 "[ . 1 . 2]" 1
222 1 24 ALA HA 1 49 TYR H 2.500 . 5.500 4.127 3.778 4.340 . 0 0 "[ . 1 . 2]" 1
223 1 24 ALA HA 1 49 TYR HA 2.500 . 2.500 1.812 1.668 1.939 0.132 20 0 "[ . 1 . 2]" 1
224 1 24 ALA HA 1 49 TYR HB3 5.000 . 5.000 2.544 2.003 3.289 . 0 0 "[ . 1 . 2]" 1
225 1 24 ALA HA 1 49 TYR HB2 5.000 . 5.000 3.247 2.911 3.636 . 0 0 "[ . 1 . 2]" 1
226 1 24 ALA HA 1 49 TYR QD 7.400 . 7.400 4.301 3.891 4.765 . 0 0 "[ . 1 . 2]" 1
227 1 24 ALA HA 1 49 TYR QE 7.400 . 7.400 6.390 6.001 6.819 . 0 0 "[ . 1 . 2]" 1
228 1 24 ALA HA 1 50 SER H 3.500 . 3.500 3.568 3.534 3.610 0.110 6 0 "[ . 1 . 2]" 1
229 1 24 ALA MB 1 25 VAL H 4.000 . 4.000 2.715 2.453 3.017 . 0 0 "[ . 1 . 2]" 1
230 1 24 ALA MB 1 26 ILE H 6.500 . 6.500 5.166 5.033 5.309 . 0 0 "[ . 1 . 2]" 1
231 1 24 ALA MB 1 26 ILE MD 8.000 . 8.000 3.052 2.632 5.240 . 0 0 "[ . 1 . 2]" 1
232 1 24 ALA MB 1 31 GLU H 2.000 . 6.000 3.590 2.976 3.888 . 0 0 "[ . 1 . 2]" 1
233 1 24 ALA MB 1 31 GLU QB 2.000 . 7.000 4.241 3.192 4.983 . 0 0 "[ . 1 . 2]" 1
234 1 24 ALA MB 1 39 LEU QD 8.900 . 8.900 2.204 1.663 3.252 0.137 12 0 "[ . 1 . 2]" 1
235 1 24 ALA MB 1 48 GLU QG 2.000 . 7.000 4.915 4.163 5.230 . 0 0 "[ . 1 . 2]" 1
236 1 24 ALA MB 1 49 TYR H 6.500 . 6.500 4.649 3.827 5.198 . 0 0 "[ . 1 . 2]" 1
237 1 24 ALA MB 1 49 TYR HA 6.500 . 6.500 3.315 2.823 3.558 . 0 0 "[ . 1 . 2]" 1
238 1 24 ALA MB 1 49 TYR HB3 4.500 . 4.500 2.391 1.768 3.071 0.032 19 0 "[ . 1 . 2]" 1
239 1 24 ALA MB 1 49 TYR HB2 6.000 . 6.000 3.460 3.066 3.871 . 0 0 "[ . 1 . 2]" 1
240 1 24 ALA MB 1 49 TYR QD 2.000 . 8.400 3.621 2.628 4.672 . 0 0 "[ . 1 . 2]" 1
241 1 24 ALA MB 1 49 TYR QE 2.000 . 8.400 5.476 4.654 6.359 . 0 0 "[ . 1 . 2]" 1
242 1 24 ALA MB 1 50 SER H 6.500 . 6.500 4.498 4.150 4.705 . 0 0 "[ . 1 . 2]" 1
243 1 25 VAL H 1 25 VAL HB 3.000 . 3.000 3.015 2.860 3.128 0.128 14 0 "[ . 1 . 2]" 1
244 1 25 VAL H 1 26 ILE H 2.000 . 5.000 4.321 4.193 4.398 . 0 0 "[ . 1 . 2]" 1
245 1 25 VAL H 1 26 ILE MG 6.000 . 6.000 4.605 3.757 5.063 . 0 0 "[ . 1 . 2]" 1
246 1 25 VAL H 1 26 ILE MD 6.000 . 6.000 3.355 2.848 4.508 . 0 0 "[ . 1 . 2]" 1
247 1 25 VAL H 1 31 GLU H 2.000 . 5.000 4.793 4.484 5.000 0.000 5 0 "[ . 1 . 2]" 1
248 1 25 VAL H 1 48 GLU H 3.500 . 3.500 3.267 2.932 3.519 0.019 14 0 "[ . 1 . 2]" 1
249 1 25 VAL H 1 48 GLU QB 6.000 . 6.000 3.598 2.568 4.415 . 0 0 "[ . 1 . 2]" 1
250 1 25 VAL H 1 48 GLU QG 6.000 . 6.000 3.269 2.274 3.940 . 0 0 "[ . 1 . 2]" 1
251 1 25 VAL H 1 49 TYR HA 3.500 . 3.500 3.258 2.934 3.516 0.016 20 0 "[ . 1 . 2]" 1
252 1 25 VAL HA 1 26 ILE H 2.500 . 2.500 2.205 2.122 2.254 . 0 0 "[ . 1 . 2]" 1
253 1 25 VAL HA 1 29 ALA H 4.000 . 4.000 4.061 4.018 4.151 0.151 16 0 "[ . 1 . 2]" 1
254 1 25 VAL HA 1 30 LYS HA 2.500 . 2.500 1.929 1.829 2.038 . 0 0 "[ . 1 . 2]" 1
255 1 25 VAL HA 1 30 LYS QG 6.000 . 6.000 4.337 3.252 4.978 . 0 0 "[ . 1 . 2]" 1
256 1 25 VAL HA 1 31 GLU H 2.000 . 3.500 3.371 3.142 3.544 0.044 18 0 "[ . 1 . 2]" 1
257 1 25 VAL HB 1 26 ILE H 4.000 . 4.000 3.883 3.629 4.034 0.034 11 0 "[ . 1 . 2]" 1
258 1 25 VAL HB 1 30 LYS QE 6.000 . 6.000 4.707 3.394 5.326 . 0 0 "[ . 1 . 2]" 1
259 1 25 VAL HB 1 48 GLU QB 2.000 . 6.000 3.745 2.004 5.153 . 0 0 "[ . 1 . 2]" 1
260 1 25 VAL HB 1 48 GLU QG 2.000 . 6.000 3.059 1.806 5.068 . 0 0 "[ . 1 . 2]" 1
261 1 25 VAL QG 1 30 LYS QG 2.000 . 8.400 2.891 1.682 3.532 0.118 10 0 "[ . 1 . 2]" 1
262 1 25 VAL QG 1 26 ILE H 7.400 . 7.400 2.148 1.964 2.454 . 0 0 "[ . 1 . 2]" 1
263 1 25 VAL QG 1 29 ALA H 7.900 . 7.900 2.863 2.216 3.856 . 0 0 "[ . 1 . 2]" 1
264 1 25 VAL QG 1 30 LYS H 7.900 . 7.900 3.207 2.694 3.985 . 0 0 "[ . 1 . 2]" 1
265 1 25 VAL QG 1 31 GLU H 7.900 . 7.900 3.590 2.989 4.328 . 0 0 "[ . 1 . 2]" 1
266 1 25 VAL QG 1 48 GLU H 2.000 . 7.900 4.316 3.535 4.811 . 0 0 "[ . 1 . 2]" 1
267 1 25 VAL QG 1 48 GLU HA 7.900 . 7.900 4.931 4.025 5.554 . 0 0 "[ . 1 . 2]" 1
268 1 25 VAL QG 1 48 GLU QB 8.900 . 8.900 3.130 1.781 4.316 0.019 19 0 "[ . 1 . 2]" 1
269 1 25 VAL QG 1 48 GLU QG 2.000 . 8.400 2.619 1.659 3.365 0.141 12 0 "[ . 1 . 2]" 1
270 1 25 VAL QG 1 49 TYR HA 7.900 . 7.900 3.629 3.252 4.304 . 0 0 "[ . 1 . 2]" 1
271 1 26 ILE H 1 26 ILE HB 4.000 . 4.000 3.555 3.180 3.851 . 0 0 "[ . 1 . 2]" 1
272 1 26 ILE H 1 29 ALA H 3.500 . 3.500 2.314 2.241 2.453 . 0 0 "[ . 1 . 2]" 1
273 1 26 ILE H 1 29 ALA MB 6.500 . 6.500 3.112 2.932 3.410 . 0 0 "[ . 1 . 2]" 1
274 1 26 ILE H 1 30 LYS HA 3.500 . 3.500 3.541 3.504 3.584 0.084 14 0 "[ . 1 . 2]" 1
275 1 26 ILE H 1 27 GLY H 5.000 . 5.000 3.704 3.435 4.340 . 0 0 "[ . 1 . 2]" 1
276 1 26 ILE HA 1 27 GLY H 2.500 . 2.500 2.299 2.206 2.588 0.088 16 0 "[ . 1 . 2]" 1
277 1 26 ILE HB 1 27 GLY H 4.000 . 4.000 3.833 1.983 4.115 0.115 15 0 "[ . 1 . 2]" 1
278 1 26 ILE HB 1 29 ALA H 5.000 . 5.000 3.975 3.274 4.398 . 0 0 "[ . 1 . 2]" 1
279 1 26 ILE QG 1 27 GLY H 2.000 . 6.000 4.433 1.753 4.769 0.047 13 0 "[ . 1 . 2]" 1
280 1 26 ILE MG 1 27 GLY H 6.000 . 6.000 3.655 2.476 3.971 . 0 0 "[ . 1 . 2]" 1
281 1 26 ILE MG 1 27 GLY QA 7.000 . 7.000 4.492 3.229 4.757 . 0 0 "[ . 1 . 2]" 1
282 1 26 ILE QG 1 29 ALA H 6.000 . 6.000 2.955 1.985 4.497 . 0 0 "[ . 1 . 2]" 1
283 1 26 ILE QG 1 29 ALA MB 2.000 . 5.000 1.904 1.726 3.730 0.074 18 0 "[ . 1 . 2]" 1
284 1 26 ILE MG 1 29 ALA MB 2.000 . 7.000 3.865 1.626 4.122 0.174 13 0 "[ . 1 . 2]" 1
285 1 26 ILE MG 1 47 PHE QD 2.000 . 8.400 2.319 1.727 3.740 0.073 20 0 "[ . 1 . 2]" 1
286 1 26 ILE MD 1 27 GLY H 6.000 . 6.000 4.634 2.523 4.911 . 0 0 "[ . 1 . 2]" 1
287 1 26 ILE MD 1 43 HIS QB 2.000 . 7.000 4.856 4.481 5.169 . 0 0 "[ . 1 . 2]" 1
288 1 26 ILE MD 1 44 PRO QD 7.500 . 7.500 4.264 3.351 5.278 . 0 0 "[ . 1 . 2]" 1
289 1 26 ILE MD 1 47 PHE QD 2.000 . 8.400 2.446 1.770 3.305 0.030 5 0 "[ . 1 . 2]" 1
290 1 26 ILE MD 1 47 PHE HZ 2.000 . 6.000 3.727 2.143 5.005 . 0 0 "[ . 1 . 2]" 1
291 1 27 GLY H 1 28 ASP H 3.500 . 3.500 3.503 3.029 3.626 0.126 8 0 "[ . 1 . 2]" 1
292 1 27 GLY H 1 29 ALA H 4.000 . 4.000 4.080 4.051 4.164 0.164 16 0 "[ . 1 . 2]" 1
293 1 27 GLY QA 1 28 ASP H 2.000 . 4.500 2.547 2.500 2.776 . 0 0 "[ . 1 . 2]" 1
294 1 27 GLY QA 1 29 ALA H 5.000 . 5.000 4.035 3.984 4.301 . 0 0 "[ . 1 . 2]" 1
295 1 28 ASP H 1 28 ASP QB 3.600 . 3.600 3.033 2.734 3.277 . 0 0 "[ . 1 . 2]" 1
296 1 28 ASP H 1 29 ALA H 3.000 . 3.000 1.952 1.894 2.045 . 0 0 "[ . 1 . 2]" 1
297 1 28 ASP H 1 29 ALA MB 2.000 . 6.000 3.199 3.124 3.261 . 0 0 "[ . 1 . 2]" 1
298 1 28 ASP HA 1 29 ALA H 3.000 . 3.000 3.004 2.905 3.048 0.048 18 0 "[ . 1 . 2]" 1
299 1 29 ALA H 1 29 ALA MB 3.100 . 3.100 2.456 2.411 2.580 . 0 0 "[ . 1 . 2]" 1
300 1 29 ALA H 1 30 LYS H 2.000 . 5.000 3.691 3.504 4.202 . 0 0 "[ . 1 . 2]" 1
301 1 29 ALA HA 1 30 LYS H 2.500 . 2.500 2.286 2.154 2.356 . 0 0 "[ . 1 . 2]" 1
302 1 30 LYS H 1 30 LYS QB 2.000 . 6.500 2.632 2.070 3.043 . 0 0 "[ . 1 . 2]" 1
303 1 30 LYS H 1 30 LYS QD 6.000 . 6.000 3.574 1.899 4.849 . 0 0 "[ . 1 . 2]" 1
304 1 30 LYS H 1 31 GLU H 5.000 . 5.000 4.362 3.926 4.600 . 0 0 "[ . 1 . 2]" 1
305 1 30 LYS HA 1 31 GLU H 2.500 . 2.500 2.181 2.133 2.256 . 0 0 "[ . 1 . 2]" 1
306 1 30 LYS QB 1 31 GLU H 4.600 . 4.600 3.432 2.697 3.983 . 0 0 "[ . 1 . 2]" 1
307 1 30 LYS QG 1 31 GLU H 6.000 . 6.000 3.783 2.211 4.651 . 0 0 "[ . 1 . 2]" 1
308 1 30 LYS QG 1 31 GLU HA 2.000 . 6.000 4.088 3.205 4.863 . 0 0 "[ . 1 . 2]" 1
309 1 30 LYS QD 1 31 GLU H 6.000 . 6.000 5.013 4.107 5.396 . 0 0 "[ . 1 . 2]" 1
310 1 31 GLU H 1 31 GLU QB 3.600 . 3.600 2.883 2.608 3.307 . 0 0 "[ . 1 . 2]" 1
311 1 31 GLU H 1 32 GLU H 5.000 . 5.000 4.353 4.144 4.458 . 0 0 "[ . 1 . 2]" 1
312 1 31 GLU HA 1 32 GLU H 2.000 . 2.500 2.357 2.170 2.531 0.031 13 0 "[ . 1 . 2]" 1
313 1 32 GLU H 1 32 GLU QB 3.100 . 3.100 2.418 2.098 2.951 . 0 0 "[ . 1 . 2]" 1
314 1 32 GLU HA 1 33 HIS H 2.500 . 2.500 2.317 2.162 2.472 . 0 0 "[ . 1 . 2]" 1
315 1 32 GLU QB 1 33 HIS H 2.000 . 6.000 2.646 2.135 3.245 . 0 0 "[ . 1 . 2]" 1
316 1 32 GLU QB 1 34 ARG H 6.000 . 6.000 5.289 4.964 5.531 . 0 0 "[ . 1 . 2]" 1
317 1 32 GLU QG 1 33 HIS H 6.000 . 6.000 3.598 1.976 4.650 . 0 0 "[ . 1 . 2]" 1
318 1 32 GLU QG 1 53 PRO HA 6.000 . 6.000 4.868 3.991 5.400 . 0 0 "[ . 1 . 2]" 1
319 1 32 GLU QG 1 54 CYS H 6.000 . 6.000 4.029 2.912 4.956 . 0 0 "[ . 1 . 2]" 1
320 1 33 HIS H 1 33 HIS QB 3.600 . 3.600 2.955 2.575 3.352 . 0 0 "[ . 1 . 2]" 1
321 1 33 HIS H 1 55 GLU QB 6.000 . 6.000 5.341 5.137 5.463 . 0 0 "[ . 1 . 2]" 1
322 1 33 HIS HA 1 34 ARG H 3.000 . 3.000 2.242 2.122 2.400 . 0 0 "[ . 1 . 2]" 1
323 1 33 HIS QB 1 39 LEU MD1 2.000 . 7.000 3.105 2.150 4.932 . 0 0 "[ . 1 . 2]" 1
324 1 33 HIS QB 1 39 LEU MD2 2.000 . 7.000 3.070 1.816 4.463 . 0 0 "[ . 1 . 2]" 1
325 1 33 HIS HD2 1 39 LEU QB 2.000 . 6.000 4.642 2.418 5.403 . 0 0 "[ . 1 . 2]" 1
326 1 33 HIS HD2 1 39 LEU MD1 2.000 . 6.500 3.350 2.008 5.150 . 0 0 "[ . 1 . 2]" 1
327 1 33 HIS HD2 1 39 LEU MD2 2.000 . 6.500 3.206 2.118 4.643 . 0 0 "[ . 1 . 2]" 1
328 1 33 HIS HE1 1 39 LEU QB 2.000 . 6.000 4.465 1.877 5.463 . 0 0 "[ . 1 . 2]" 1
329 1 33 HIS HE1 1 39 LEU MD1 2.000 . 6.500 3.042 1.854 4.259 . 0 0 "[ . 1 . 2]" 1
330 1 33 HIS HE1 1 39 LEU MD2 2.000 . 6.500 3.519 2.260 5.013 . 0 0 "[ . 1 . 2]" 1
331 1 34 ARG H 1 34 ARG QD 6.000 . 6.000 3.639 2.224 4.775 . 0 0 "[ . 1 . 2]" 1
332 1 34 ARG H 1 35 ASN H 3.000 . 3.000 2.497 2.113 2.914 . 0 0 "[ . 1 . 2]" 1
333 1 34 ARG HA 1 35 ASN H 2.000 . 5.000 3.556 3.463 3.583 . 0 0 "[ . 1 . 2]" 1
334 1 34 ARG QB 1 36 MET QB 7.000 . 7.000 5.624 5.441 5.705 . 0 0 "[ . 1 . 2]" 1
335 1 35 ASN H 1 35 ASN QB 3.600 . 3.600 2.216 2.104 2.582 . 0 0 "[ . 1 . 2]" 1
336 1 35 ASN H 1 36 MET H 4.000 . 4.000 3.661 3.524 3.774 . 0 0 "[ . 1 . 2]" 1
337 1 35 ASN HA 1 36 MET H 3.500 . 3.500 2.446 2.326 2.579 . 0 0 "[ . 1 . 2]" 1
338 1 35 ASN HA 1 36 MET QB 2.000 . 6.000 4.204 3.990 4.459 . 0 0 "[ . 1 . 2]" 1
339 1 35 ASN HA 1 37 CYS H 3.400 . 3.400 3.145 3.010 3.443 0.043 17 0 "[ . 1 . 2]" 1
340 1 35 ASN HA 1 38 ALA H 2.000 . 5.000 4.068 3.631 4.451 . 0 0 "[ . 1 . 2]" 1
341 1 35 ASN HB3 1 37 CYS H 5.000 . 5.000 3.829 3.560 4.201 . 0 0 "[ . 1 . 2]" 1
342 1 35 ASN HB2 1 37 CYS H 5.000 . 5.000 4.980 4.707 5.078 0.078 19 0 "[ . 1 . 2]" 1
343 1 35 ASN HB3 1 38 ALA H 2.000 . 3.500 2.747 2.352 2.988 . 0 0 "[ . 1 . 2]" 1
344 1 35 ASN HB2 1 38 ALA H 2.000 . 5.000 4.288 3.448 4.690 . 0 0 "[ . 1 . 2]" 1
345 1 35 ASN HB3 1 38 ALA MB 2.000 . 6.000 2.338 1.833 2.670 . 0 0 "[ . 1 . 2]" 1
346 1 35 ASN HB2 1 38 ALA MB 2.000 . 6.000 3.284 2.081 3.960 . 0 0 "[ . 1 . 2]" 1
347 1 36 MET H 1 36 MET QB 3.100 . 3.100 2.129 1.980 2.236 . 0 0 "[ . 1 . 2]" 1
348 1 36 MET H 1 37 CYS H 2.800 . 2.800 2.768 2.646 2.860 0.060 20 0 "[ . 1 . 2]" 1
349 1 36 MET HA 1 37 CYS H 3.500 . 3.500 3.460 3.388 3.518 0.018 17 0 "[ . 1 . 2]" 1
350 1 36 MET HA 1 38 ALA H 2.000 . 5.000 4.705 4.346 5.040 0.040 9 0 "[ . 1 . 2]" 1
351 1 36 MET HA 1 39 LEU H 3.500 . 3.500 3.460 3.235 3.563 0.063 9 0 "[ . 1 . 2]" 1
352 1 36 MET HA 1 39 LEU HB3 3.500 . 3.500 3.339 2.840 3.569 0.069 18 0 "[ . 1 . 2]" 1
353 1 36 MET HA 1 39 LEU HB2 3.500 . 3.500 2.439 1.964 2.751 . 0 0 "[ . 1 . 2]" 1
354 1 36 MET HA 1 39 LEU MD1 2.000 . 6.500 3.786 2.454 4.957 . 0 0 "[ . 1 . 2]" 1
355 1 36 MET HA 1 39 LEU MD2 2.000 . 6.500 3.751 2.427 5.068 . 0 0 "[ . 1 . 2]" 1
356 1 36 MET HA 1 40 CYS H 2.000 . 5.000 4.185 3.958 4.456 . 0 0 "[ . 1 . 2]" 1
357 1 36 MET QB 1 37 CYS H 4.000 . 4.000 3.111 2.836 3.660 . 0 0 "[ . 1 . 2]" 1
358 1 36 MET QB 1 40 CYS H 6.000 . 6.000 5.209 4.990 5.439 . 0 0 "[ . 1 . 2]" 1
359 1 36 MET QG 1 39 LEU QB 2.000 . 7.000 3.738 3.051 4.780 . 0 0 "[ . 1 . 2]" 1
360 1 37 CYS H 1 37 CYS QB 3.100 . 3.100 2.490 2.135 2.881 . 0 0 "[ . 1 . 2]" 1
361 1 37 CYS HA 1 38 ALA H 3.500 . 3.500 3.543 3.497 3.558 0.058 15 0 "[ . 1 . 2]" 1
362 1 37 CYS HA 1 40 CYS H 3.400 . 3.400 3.356 2.978 3.531 0.131 20 0 "[ . 1 . 2]" 1
363 1 37 CYS HA 1 40 CYS QB 2.000 . 4.500 3.108 2.371 4.062 . 0 0 "[ . 1 . 2]" 1
364 1 37 CYS HA 1 41 CYS H 5.000 . 5.000 4.281 3.913 4.789 . 0 0 "[ . 1 . 2]" 1
365 1 37 CYS QB 1 38 ALA H 2.000 . 4.500 2.866 2.011 3.521 . 0 0 "[ . 1 . 2]" 1
366 1 37 CYS QB 1 38 ALA MB 7.000 . 7.000 4.127 3.450 4.638 . 0 0 "[ . 1 . 2]" 1
367 1 38 ALA H 1 38 ALA MB 3.100 . 3.100 2.191 2.073 2.259 . 0 0 "[ . 1 . 2]" 1
368 1 38 ALA H 1 39 LEU H 2.800 . 2.800 2.636 2.439 2.808 0.008 6 0 "[ . 1 . 2]" 1
369 1 38 ALA HA 1 39 LEU H 3.500 . 3.500 3.420 3.339 3.472 . 0 0 "[ . 1 . 2]" 1
370 1 38 ALA HA 1 40 CYS H 5.000 . 5.000 4.533 4.122 4.732 . 0 0 "[ . 1 . 2]" 1
371 1 38 ALA HA 1 41 CYS H 3.500 . 3.500 3.528 3.350 3.590 0.090 18 0 "[ . 1 . 2]" 1
372 1 38 ALA HA 1 41 CYS HB3 3.500 . 3.500 3.409 2.853 3.602 0.102 4 0 "[ . 1 . 2]" 1
373 1 38 ALA HA 1 41 CYS HB2 5.000 . 5.000 4.656 4.331 4.818 . 0 0 "[ . 1 . 2]" 1
374 1 38 ALA HA 1 42 GLU H 4.200 . 4.200 3.834 3.523 4.337 0.137 7 0 "[ . 1 . 2]" 1
375 1 39 LEU H 1 39 LEU QB 3.100 . 3.100 2.050 1.972 2.163 . 0 0 "[ . 1 . 2]" 1
376 1 39 LEU H 1 39 LEU HG 5.000 . 5.000 4.229 3.698 4.585 . 0 0 "[ . 1 . 2]" 1
377 1 39 LEU H 1 39 LEU QD 2.000 . 6.700 3.278 2.874 3.724 . 0 0 "[ . 1 . 2]" 1
378 1 39 LEU H 1 40 CYS H 2.800 . 2.800 2.456 2.313 2.672 . 0 0 "[ . 1 . 2]" 1
379 1 39 LEU HA 1 40 CYS H 3.500 . 3.500 3.526 3.495 3.569 0.069 20 0 "[ . 1 . 2]" 1
380 1 39 LEU HA 1 41 CYS H 4.400 . 4.400 4.175 3.993 4.411 0.011 8 0 "[ . 1 . 2]" 1
381 1 39 LEU HA 1 42 GLU H 3.500 . 3.500 3.399 3.205 3.591 0.091 20 0 "[ . 1 . 2]" 1
382 1 39 LEU HA 1 42 GLU QB 4.400 . 4.400 3.080 2.751 3.634 . 0 0 "[ . 1 . 2]" 1
383 1 39 LEU HA 1 42 GLU QG 6.000 . 6.000 4.849 4.004 5.344 . 0 0 "[ . 1 . 2]" 1
384 1 39 LEU HA 1 43 HIS H 4.200 . 4.200 3.993 2.833 4.398 0.198 17 0 "[ . 1 . 2]" 1
385 1 39 LEU HB3 1 41 CYS H 5.000 . 5.000 4.863 4.482 5.046 0.046 7 0 "[ . 1 . 2]" 1
386 1 39 LEU HB2 1 41 CYS H 5.000 . 5.000 5.134 5.020 5.200 0.200 7 0 "[ . 1 . 2]" 1
387 1 39 LEU QB 1 49 TYR QE 2.000 . 8.400 4.849 3.260 6.939 . 0 0 "[ . 1 . 2]" 1
388 1 39 LEU HG 1 40 CYS H 5.000 . 5.000 4.840 4.081 5.080 0.080 15 0 "[ . 1 . 2]" 1
389 1 39 LEU HG 1 47 PHE QE 2.000 . 7.400 4.506 2.517 5.296 . 0 0 "[ . 1 . 2]" 1
390 1 39 LEU QD 1 40 CYS H 7.400 . 7.400 3.943 3.470 4.120 . 0 0 "[ . 1 . 2]" 1
391 1 39 LEU QD 1 43 HIS H 7.900 . 7.900 4.539 3.847 5.323 . 0 0 "[ . 1 . 2]" 1
392 1 33 HIS QB 1 39 LEU QD 8.900 . 8.900 2.395 1.806 3.659 . 0 0 "[ . 1 . 2]" 1
393 1 39 LEU MD1 1 43 HIS HD2 2.000 . 6.500 4.334 2.102 5.454 . 0 0 "[ . 1 . 2]" 1
394 1 39 LEU MD2 1 43 HIS HD2 2.000 . 6.500 3.811 2.025 5.345 . 0 0 "[ . 1 . 2]" 1
395 1 39 LEU MD1 1 47 PHE QD 2.000 . 8.400 4.371 1.804 6.430 . 0 0 "[ . 1 . 2]" 1
396 1 39 LEU MD2 1 47 PHE QD 2.000 . 8.400 3.885 1.911 6.188 . 0 0 "[ . 1 . 2]" 1
397 1 39 LEU MD1 1 47 PHE QE 2.000 . 8.400 3.713 1.770 5.696 0.030 18 0 "[ . 1 . 2]" 1
398 1 39 LEU MD2 1 47 PHE QE 2.000 . 8.400 3.474 1.911 5.458 . 0 0 "[ . 1 . 2]" 1
399 1 40 CYS H 1 40 CYS QB 3.100 . 3.100 2.246 2.031 2.706 . 0 0 "[ . 1 . 2]" 1
400 1 40 CYS H 1 41 CYS H 2.800 . 2.800 2.576 2.457 2.726 . 0 0 "[ . 1 . 2]" 1
401 1 40 CYS H 1 42 GLU H 4.000 . 4.000 4.058 4.028 4.100 0.100 18 0 "[ . 1 . 2]" 1
402 1 40 CYS HA 1 41 CYS H 3.500 . 3.500 3.491 3.423 3.524 0.024 8 0 "[ . 1 . 2]" 1
403 1 40 CYS QB 1 41 CYS H 4.000 . 4.000 3.060 2.612 3.600 . 0 0 "[ . 1 . 2]" 1
404 1 41 CYS H 1 41 CYS HB3 2.800 . 2.800 2.270 2.154 2.328 . 0 0 "[ . 1 . 2]" 1
405 1 41 CYS H 1 41 CYS HB2 3.500 . 3.500 3.532 3.376 3.569 0.069 6 0 "[ . 1 . 2]" 1
406 1 41 CYS H 1 42 GLU H 2.800 . 2.800 2.364 2.255 2.532 . 0 0 "[ . 1 . 2]" 1
407 1 41 CYS H 1 43 HIS H 4.000 . 4.000 3.884 3.673 4.103 0.103 5 0 "[ . 1 . 2]" 1
408 1 41 CYS HA 1 42 GLU H 3.500 . 3.500 3.501 3.476 3.515 0.015 16 0 "[ . 1 . 2]" 1
409 1 41 CYS HB3 1 42 GLU H 3.500 . 3.500 3.529 3.051 3.622 0.122 8 0 "[ . 1 . 2]" 1
410 1 41 CYS HB2 1 42 GLU H 4.000 . 4.000 4.048 3.947 4.151 0.151 20 0 "[ . 1 . 2]" 1
411 1 42 GLU QB 1 43 HIS H 6.000 . 6.000 3.357 2.723 3.885 . 0 0 "[ . 1 . 2]" 1
412 1 42 GLU H 1 42 GLU QB 3.100 . 3.100 2.337 2.190 2.477 . 0 0 "[ . 1 . 2]" 1
413 1 42 GLU H 1 43 HIS H 2.800 . 2.800 2.587 2.321 2.811 0.011 15 0 "[ . 1 . 2]" 1
414 1 42 GLU HA 1 43 HIS H 3.500 . 3.500 3.256 2.924 3.517 0.017 19 0 "[ . 1 . 2]" 1
415 1 43 HIS H 1 43 HIS QB 3.600 . 3.600 2.510 2.111 2.890 . 0 0 "[ . 1 . 2]" 1
416 1 43 HIS H 1 44 PRO QD 6.000 . 6.000 4.367 4.300 4.420 . 0 0 "[ . 1 . 2]" 1
417 1 43 HIS HA 1 44 PRO QD 2.500 . 2.500 2.063 1.957 2.255 . 0 0 "[ . 1 . 2]" 1
418 1 43 HIS HA 1 47 PHE QD 2.000 . 7.400 4.498 3.614 5.553 . 0 0 "[ . 1 . 2]" 1
419 1 43 HIS QB 1 46 GLY H 6.000 . 6.000 3.230 2.668 4.664 . 0 0 "[ . 1 . 2]" 1
420 1 43 HIS QB 1 46 GLY QA 2.000 . 7.000 3.481 2.560 4.353 . 0 0 "[ . 1 . 2]" 1
421 1 43 HIS QB 1 47 PHE H 2.000 . 6.000 2.629 1.840 3.808 . 0 0 "[ . 1 . 2]" 1
422 1 43 HIS QB 1 47 PHE QD 2.000 . 8.400 2.618 1.962 3.232 . 0 0 "[ . 1 . 2]" 1
423 1 43 HIS QB 1 47 PHE QE 2.000 . 8.400 2.957 1.959 3.959 . 0 0 "[ . 1 . 2]" 1
424 1 43 HIS QB 1 47 PHE HZ 2.000 . 7.400 3.813 2.102 5.172 . 0 0 "[ . 1 . 2]" 1
425 1 43 HIS QB 1 48 GLU H 6.000 . 6.000 5.235 5.002 5.407 . 0 0 "[ . 1 . 2]" 1
426 1 44 PRO HA 1 45 GLY H 2.000 . 5.000 2.780 2.179 3.574 . 0 0 "[ . 1 . 2]" 1
427 1 44 PRO QD 1 45 GLY H 2.000 . 6.000 3.856 2.416 4.858 . 0 0 "[ . 1 . 2]" 1
428 1 44 PRO QD 1 46 GLY H 5.000 . 5.000 3.826 2.806 4.399 . 0 0 "[ . 1 . 2]" 1
429 1 44 PRO QD 1 47 PHE HZ 2.000 . 4.500 3.905 3.604 4.122 . 0 0 "[ . 1 . 2]" 1
430 1 44 PRO QD 1 47 PHE QD 2.000 . 8.400 2.251 1.694 3.175 0.106 13 0 "[ . 1 . 2]" 1
431 1 44 PRO QD 1 48 GLU H 6.000 . 6.000 5.198 4.918 5.373 . 0 0 "[ . 1 . 2]" 1
432 1 45 GLY H 1 46 GLY H 3.000 . 3.000 2.646 1.988 3.053 0.053 15 0 "[ . 1 . 2]" 1
433 1 45 GLY QA 1 46 GLY H 2.000 . 6.000 2.768 2.521 2.888 . 0 0 "[ . 1 . 2]" 1
434 1 46 GLY QA 1 49 TYR QD 2.000 . 8.400 5.537 3.568 6.852 . 0 0 "[ . 1 . 2]" 1
435 1 47 PHE HA 1 47 PHE QE 6.000 . 6.000 4.826 4.046 5.615 . 0 0 "[ . 1 . 2]" 1
436 1 47 PHE HA 1 48 GLU H 4.000 . 4.000 2.892 2.208 3.475 . 0 0 "[ . 1 . 2]" 1
437 1 47 PHE QD 1 49 TYR HA 2.000 . 7.400 5.945 5.163 6.597 . 0 0 "[ . 1 . 2]" 1
438 1 48 GLU H 1 48 GLU QB 3.600 . 3.600 2.868 2.273 3.356 . 0 0 "[ . 1 . 2]" 1
439 1 48 GLU H 1 49 TYR H 2.000 . 5.000 4.158 3.496 4.541 . 0 0 "[ . 1 . 2]" 1
440 1 48 GLU HA 1 49 TYR H 2.500 . 2.500 2.292 2.114 2.504 0.004 9 0 "[ . 1 . 2]" 1
441 1 48 GLU HA 1 49 TYR HA 5.000 . 5.000 4.455 4.354 4.604 . 0 0 "[ . 1 . 2]" 1
442 1 48 GLU HA 1 49 TYR QD 8.400 . 8.400 4.083 2.783 4.914 . 0 0 "[ . 1 . 2]" 1
443 1 48 GLU HA 1 49 TYR QE 8.400 . 8.400 5.169 4.455 5.938 . 0 0 "[ . 1 . 2]" 1
444 1 48 GLU QB 1 49 TYR H 2.000 . 6.000 3.300 2.179 4.020 . 0 0 "[ . 1 . 2]" 1
445 1 48 GLU QB 1 49 TYR HA 5.000 . 5.000 4.309 4.042 4.614 . 0 0 "[ . 1 . 2]" 1
446 1 48 GLU QB 1 49 TYR QD 2.000 . 8.400 5.013 3.851 5.698 . 0 0 "[ . 1 . 2]" 1
447 1 48 GLU QG 1 49 TYR HA 6.000 . 6.000 4.279 3.247 5.554 . 0 0 "[ . 1 . 2]" 1
448 1 49 TYR H 1 49 TYR QE 7.400 . 7.400 4.147 3.754 4.626 . 0 0 "[ . 1 . 2]" 1
449 1 49 TYR H 1 50 SER H 2.000 . 5.000 4.401 4.298 4.534 . 0 0 "[ . 1 . 2]" 1
450 1 49 TYR HA 1 50 SER H 2.500 . 2.500 2.313 2.197 2.406 . 0 0 "[ . 1 . 2]" 1
451 1 49 TYR HA 1 50 SER QB 5.000 . 5.000 4.394 3.847 4.596 . 0 0 "[ . 1 . 2]" 1
452 1 49 TYR QB 1 50 SER H 3.500 . 3.500 2.254 2.072 2.457 . 0 0 "[ . 1 . 2]" 1
453 1 49 TYR HB3 1 50 SER H 3.500 . 3.500 3.556 3.459 3.634 0.134 20 0 "[ . 1 . 2]" 1
454 1 49 TYR HB2 1 50 SER H 3.500 . 3.500 2.281 2.086 2.506 . 0 0 "[ . 1 . 2]" 1
455 1 49 TYR QD 1 50 SER H 7.400 . 7.400 3.537 2.981 3.876 . 0 0 "[ . 1 . 2]" 1
456 1 49 TYR QD 1 50 SER HA 7.400 . 7.400 3.424 2.571 4.268 . 0 0 "[ . 1 . 2]" 1
457 1 49 TYR QD 1 50 SER QB 8.400 . 8.400 4.881 4.281 5.322 . 0 0 "[ . 1 . 2]" 1
458 1 49 TYR QD 1 51 ASN H 7.400 . 7.400 3.228 2.561 4.078 . 0 0 "[ . 1 . 2]" 1
459 1 49 TYR QD 1 51 ASN HA 7.400 . 7.400 4.579 3.550 5.611 . 0 0 "[ . 1 . 2]" 1
460 1 49 TYR QE 1 50 SER H 7.400 . 7.400 5.620 5.015 5.979 . 0 0 "[ . 1 . 2]" 1
461 1 49 TYR QE 1 50 SER HA 7.400 . 7.400 4.970 4.114 5.332 . 0 0 "[ . 1 . 2]" 1
462 1 49 TYR QE 1 50 SER QB 8.400 . 8.400 6.362 5.755 6.616 . 0 0 "[ . 1 . 2]" 1
463 1 49 TYR QE 1 51 ASN H 7.400 . 7.400 4.366 3.242 5.359 . 0 0 "[ . 1 . 2]" 1
464 1 49 TYR QE 1 51 ASN HA 7.400 . 7.400 5.808 4.206 6.830 . 0 0 "[ . 1 . 2]" 1
465 1 50 SER H 1 50 SER QB 3.600 . 3.600 3.085 2.669 3.251 . 0 0 "[ . 1 . 2]" 1
466 1 50 SER HA 1 51 ASN H 2.500 . 2.500 2.200 2.139 2.301 . 0 0 "[ . 1 . 2]" 1
467 1 50 SER QB 1 51 ASN H 4.000 . 4.000 3.674 3.525 3.790 . 0 0 "[ . 1 . 2]" 1
468 1 51 ASN H 1 51 ASN QB 3.100 . 3.100 2.599 2.260 2.772 . 0 0 "[ . 1 . 2]" 1
469 1 51 ASN H 1 51 ASN QD 5.000 . 5.000 3.549 1.903 4.402 . 0 0 "[ . 1 . 2]" 1
470 1 51 ASN HA 1 52 GLY H 2.500 . 2.500 2.099 2.036 2.192 . 0 0 "[ . 1 . 2]" 1
471 1 51 ASN HB3 1 52 GLY H 3.000 . 3.000 3.106 3.042 3.149 0.149 4 0 "[ . 1 . 2]" 1
472 1 51 ASN HB2 1 52 GLY H 4.000 . 4.000 4.044 3.878 4.171 0.171 18 0 "[ . 1 . 2]" 1
473 1 52 GLY H 1 53 PRO QD 5.000 . 5.000 4.291 4.055 4.440 . 0 0 "[ . 1 . 2]" 1
474 1 53 PRO HA 1 54 CYS H 2.500 . 2.500 2.231 2.141 2.442 . 0 0 "[ . 1 . 2]" 1
475 1 53 PRO QB 1 54 CYS H 6.000 . 6.000 3.351 2.543 3.925 . 0 0 "[ . 1 . 2]" 1
476 1 53 PRO QG 1 54 CYS H 6.000 . 6.000 4.629 4.188 4.788 . 0 0 "[ . 1 . 2]" 1
477 1 54 CYS H 1 54 CYS QB 3.600 . 3.600 2.917 2.391 3.318 . 0 0 "[ . 1 . 2]" 1
478 1 54 CYS H 1 55 GLU H 3.000 . 3.000 2.268 1.795 3.003 0.005 16 0 "[ . 1 . 2]" 1
479 1 54 CYS QB 1 55 GLU H 4.000 . 4.000 2.558 1.856 3.607 . 0 0 "[ . 1 . 2]" 1
480 1 54 CYS QB 1 55 GLU QB 2.000 . 7.000 3.854 3.015 5.222 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 28
_Distance_constraint_stats_list.Viol_count 154
_Distance_constraint_stats_list.Viol_total 126.822
_Distance_constraint_stats_list.Viol_max 0.188
_Distance_constraint_stats_list.Viol_rms 0.0274
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0113
_Distance_constraint_stats_list.Viol_average_violations_only 0.0412
_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 22 ILE 0.116 0.031 10 0 "[ . 1 . 2]"
1 23 CYS 0.281 0.034 9 0 "[ . 1 . 2]"
1 24 ALA 0.182 0.048 3 0 "[ . 1 . 2]"
1 25 VAL 2.989 0.188 18 0 "[ . 1 . 2]"
1 26 ILE 0.929 0.065 8 0 "[ . 1 . 2]"
1 29 ALA 0.929 0.065 8 0 "[ . 1 . 2]"
1 31 GLU 0.182 0.048 3 0 "[ . 1 . 2]"
1 33 HIS 0.116 0.031 10 0 "[ . 1 . 2]"
1 35 ASN 0.565 0.077 14 0 "[ . 1 . 2]"
1 36 MET 0.049 0.024 18 0 "[ . 1 . 2]"
1 37 CYS 0.110 0.066 4 0 "[ . 1 . 2]"
1 38 ALA 0.178 0.052 11 0 "[ . 1 . 2]"
1 39 LEU 1.508 0.166 17 0 "[ . 1 . 2]"
1 40 CYS 0.049 0.024 18 0 "[ . 1 . 2]"
1 41 CYS 0.110 0.066 4 0 "[ . 1 . 2]"
1 42 GLU 0.178 0.052 11 0 "[ . 1 . 2]"
1 43 HIS 0.942 0.166 17 0 "[ . 1 . 2]"
1 48 GLU 2.989 0.188 18 0 "[ . 1 . 2]"
1 50 SER 0.281 0.034 9 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 35 ASN O 1 39 LEU N 3.000 2.700 3.400 3.206 2.678 3.390 0.022 17 0 "[ . 1 . 2]" 2
2 1 35 ASN O 1 39 LEU H 2.000 . 2.400 2.404 2.092 2.477 0.077 14 0 "[ . 1 . 2]" 2
3 1 36 MET O 1 40 CYS N 3.000 2.700 3.400 3.035 2.687 3.372 0.013 5 0 "[ . 1 . 2]" 2
4 1 36 MET O 1 40 CYS H 2.000 . 2.400 2.142 1.796 2.424 0.024 18 0 "[ . 1 . 2]" 2
5 1 37 CYS O 1 41 CYS N 3.000 2.700 3.400 3.037 2.742 3.378 . 0 0 "[ . 1 . 2]" 2
6 1 37 CYS O 1 41 CYS H 2.000 . 2.400 2.134 1.847 2.466 0.066 4 0 "[ . 1 . 2]" 2
7 1 38 ALA O 1 42 GLU N 3.000 2.700 3.400 2.964 2.648 3.358 0.052 11 0 "[ . 1 . 2]" 2
8 1 38 ALA O 1 42 GLU H 2.000 . 2.400 2.133 1.808 2.412 0.012 19 0 "[ . 1 . 2]" 2
9 1 39 LEU O 1 43 HIS N 3.000 2.700 3.400 2.677 2.534 2.876 0.166 17 0 "[ . 1 . 2]" 2
10 1 39 LEU O 1 43 HIS H 2.000 . 2.400 2.151 1.747 2.432 0.032 6 0 "[ . 1 . 2]" 2
11 1 22 ILE N 1 33 HIS O 3.000 2.700 3.400 2.961 2.673 3.328 0.027 12 0 "[ . 1 . 2]" 2
12 1 22 ILE H 1 33 HIS O 2.000 . 2.400 2.050 1.718 2.431 0.031 10 0 "[ . 1 . 2]" 2
13 1 24 ALA N 1 31 GLU O 3.000 2.700 3.400 2.886 2.698 3.110 0.002 8 0 "[ . 1 . 2]" 2
14 1 24 ALA H 1 31 GLU O 2.000 . 2.400 2.230 2.067 2.405 0.005 4 0 "[ . 1 . 2]" 2
15 1 26 ILE N 1 29 ALA O 3.000 2.700 3.400 3.011 2.661 3.195 0.039 16 0 "[ . 1 . 2]" 2
16 1 26 ILE H 1 29 ALA O 2.000 . 2.400 2.277 1.810 2.465 0.065 8 0 "[ . 1 . 2]" 2
17 1 26 ILE O 1 29 ALA N 3.000 2.700 3.400 3.173 3.089 3.296 . 0 0 "[ . 1 . 2]" 2
18 1 26 ILE O 1 29 ALA H 2.000 . 2.400 2.419 2.150 2.462 0.062 18 0 "[ . 1 . 2]" 2
19 1 24 ALA O 1 31 GLU N 3.000 2.700 3.400 2.738 2.652 2.923 0.048 3 0 "[ . 1 . 2]" 2
20 1 24 ALA O 1 31 GLU H 2.000 . 2.400 1.855 1.720 2.239 . 0 0 "[ . 1 . 2]" 2
21 1 23 CYS N 1 50 SER O 3.000 2.700 3.400 3.147 2.933 3.322 . 0 0 "[ . 1 . 2]" 2
22 1 23 CYS H 1 50 SER O 2.000 . 2.400 2.349 2.054 2.434 0.034 9 0 "[ . 1 . 2]" 2
23 1 23 CYS O 1 50 SER N 3.000 2.700 3.400 2.916 2.674 3.217 0.026 17 0 "[ . 1 . 2]" 2
24 1 23 CYS O 1 50 SER H 2.000 . 2.400 2.264 2.038 2.425 0.025 15 0 "[ . 1 . 2]" 2
25 1 25 VAL N 1 48 GLU O 3.000 2.700 3.400 2.779 2.621 3.288 0.079 14 0 "[ . 1 . 2]" 2
26 1 25 VAL H 1 48 GLU O 2.000 . 2.400 1.952 1.665 2.432 0.035 14 0 "[ . 1 . 2]" 2
27 1 25 VAL O 1 48 GLU N 3.000 2.700 3.400 3.297 3.135 3.480 0.080 20 0 "[ . 1 . 2]" 2
28 1 25 VAL O 1 48 GLU H 2.000 . 2.400 2.515 2.437 2.588 0.188 18 0 "[ . 1 . 2]" 2
stop_
save_
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