NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
379608 |
1i25   |
4988 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1i25
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 517
_Distance_constraint_stats_list.Viol_count 19
_Distance_constraint_stats_list.Viol_total 4.581
_Distance_constraint_stats_list.Viol_max 0.060
_Distance_constraint_stats_list.Viol_rms 0.0018
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0241
_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 LEU 0.000 0.000 . 0 "[ . 1]"
1 2 PHE 0.000 0.000 . 0 "[ . 1]"
1 3 GLU 0.000 0.000 . 0 "[ . 1]"
1 4 CYS 0.018 0.015 7 0 "[ . 1]"
1 5 SER 0.014 0.014 5 0 "[ . 1]"
1 6 PHE 0.014 0.014 5 0 "[ . 1]"
1 7 SER 0.015 0.015 7 0 "[ . 1]"
1 8 CYS 0.057 0.057 3 0 "[ . 1]"
1 9 GLU 0.007 0.007 1 0 "[ . 1]"
1 10 ILE 0.017 0.017 8 0 "[ . 1]"
1 11 GLU 0.007 0.007 7 0 "[ . 1]"
1 12 LYS 0.000 0.000 . 0 "[ . 1]"
1 13 GLU 0.029 0.029 2 0 "[ . 1]"
1 14 GLY 0.000 0.000 . 0 "[ . 1]"
1 15 ASP 0.029 0.029 2 0 "[ . 1]"
1 16 LYS 0.048 0.048 5 0 "[ . 1]"
1 17 PRO 0.048 0.048 5 0 "[ . 1]"
1 18 CYS 0.000 0.000 . 0 "[ . 1]"
1 19 LYS 0.000 0.000 . 0 "[ . 1]"
1 20 LYS 0.067 0.057 3 0 "[ . 1]"
1 21 LYS 0.000 0.000 . 0 "[ . 1]"
1 22 LYS 0.000 0.000 . 0 "[ . 1]"
1 23 CYS 0.048 0.048 8 0 "[ . 1]"
1 24 LYS 0.000 0.000 . 0 "[ . 1]"
1 25 GLY 0.000 0.000 . 0 "[ . 1]"
1 26 GLY 0.000 0.000 . 0 "[ . 1]"
1 27 TRP 0.094 0.048 8 0 "[ . 1]"
1 28 LYS 0.092 0.024 8 0 "[ . 1]"
1 29 CYS 0.000 0.000 . 0 "[ . 1]"
1 30 LYS 0.060 0.060 8 0 "[ . 1]"
1 31 PHE 0.016 0.016 10 0 "[ . 1]"
1 32 ASN 0.024 0.017 8 0 "[ . 1]"
1 33 MET 0.076 0.060 8 0 "[ . 1]"
1 34 CYS 0.000 0.000 . 0 "[ . 1]"
1 35 VAL 0.072 0.024 8 0 "[ . 1]"
1 36 LYS 0.045 0.025 10 0 "[ . 1]"
1 37 VAL 0.020 0.020 5 0 "[ . 1]"
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 LEU HA 1 1 LEU HG 2.700 . 2.700 2.167 1.960 2.630 . 0 0 "[ . 1]" 1
2 1 1 LEU HA 1 1 LEU QD 3.500 . 5.900 2.649 2.097 2.912 . 0 0 "[ . 1]" 1
3 1 2 PHE H 1 2 PHE QB 3.500 . 4.500 2.321 1.977 3.136 . 0 0 "[ . 1]" 1
4 1 2 PHE H 1 2 PHE QD 5.000 . 7.400 3.275 2.500 4.013 . 0 0 "[ . 1]" 1
5 1 2 PHE HA 1 2 PHE QD 3.500 . 5.900 2.860 2.305 3.721 . 0 0 "[ . 1]" 1
6 1 2 PHE HA 1 2 PHE QE 6.000 . 8.400 4.559 4.098 5.639 . 0 0 "[ . 1]" 1
7 1 3 GLU H 1 3 GLU QB 2.700 . 3.700 2.085 1.983 2.236 . 0 0 "[ . 1]" 1
8 1 3 GLU H 1 3 GLU QG 3.500 . 4.500 3.891 3.684 4.051 . 0 0 "[ . 1]" 1
9 1 3 GLU HA 1 3 GLU QG 2.700 . 3.700 2.206 2.034 2.543 . 0 0 "[ . 1]" 1
10 1 4 CYS H 1 4 CYS QB 2.700 . 3.700 2.176 1.999 2.321 . 0 0 "[ . 1]" 1
11 1 5 SER H 1 5 SER QB 2.700 . 3.700 2.383 2.178 2.706 . 0 0 "[ . 1]" 1
12 1 6 PHE H 1 6 PHE QB 2.700 . 3.700 2.246 1.953 2.651 . 0 0 "[ . 1]" 1
13 1 6 PHE H 1 6 PHE QD 3.500 . 5.900 3.598 2.517 4.415 . 0 0 "[ . 1]" 1
14 1 6 PHE H 1 6 PHE QE 5.000 3.500 7.400 5.631 4.472 6.438 . 0 0 "[ . 1]" 1
15 1 6 PHE HA 1 6 PHE QD 2.700 . 5.100 2.787 2.399 3.051 . 0 0 "[ . 1]" 1
16 1 6 PHE HA 1 6 PHE QE 5.000 . 7.400 4.409 4.241 4.553 . 0 0 "[ . 1]" 1
17 1 6 PHE QB 1 6 PHE QD 2.700 . 6.100 2.155 2.149 2.167 . 0 0 "[ . 1]" 1
18 1 7 SER H 1 7 SER QB 2.700 . 3.700 2.493 2.022 2.776 . 0 0 "[ . 1]" 1
19 1 8 CYS H 1 8 CYS QB 3.500 . 4.500 2.439 2.166 2.901 . 0 0 "[ . 1]" 1
20 1 9 GLU H 1 9 GLU QB 2.700 . 3.700 2.203 2.048 2.333 . 0 0 "[ . 1]" 1
21 1 9 GLU H 1 9 GLU QG 3.500 . 4.500 3.995 3.915 4.044 . 0 0 "[ . 1]" 1
22 1 10 ILE H 1 10 ILE HB 2.700 . 2.700 2.442 2.328 2.535 . 0 0 "[ . 1]" 1
23 1 10 ILE H 1 10 ILE QG 2.700 . 3.700 2.502 2.156 2.992 . 0 0 "[ . 1]" 1
24 1 10 ILE H 1 10 ILE MG 3.500 . 4.500 3.769 3.708 3.828 . 0 0 "[ . 1]" 1
25 1 10 ILE H 1 10 ILE MD 3.500 . 4.500 2.890 1.899 3.545 . 0 0 "[ . 1]" 1
26 1 10 ILE HA 1 10 ILE QG 2.700 . 3.700 2.528 2.366 3.050 . 0 0 "[ . 1]" 1
27 1 10 ILE HA 1 10 ILE MG 3.500 . 4.500 2.306 2.245 2.384 . 0 0 "[ . 1]" 1
28 1 11 GLU H 1 11 GLU QB 2.700 . 3.700 2.179 1.955 2.601 . 0 0 "[ . 1]" 1
29 1 11 GLU H 1 11 GLU QG 3.500 . 4.500 3.108 2.111 3.842 . 0 0 "[ . 1]" 1
30 1 12 LYS H 1 12 LYS QB 2.700 . 3.700 2.430 2.066 2.692 . 0 0 "[ . 1]" 1
31 1 12 LYS H 1 12 LYS QD 5.000 . 6.000 4.520 3.565 5.081 . 0 0 "[ . 1]" 1
32 1 12 LYS HA 1 12 LYS QG 2.700 . 3.700 2.187 1.996 2.446 . 0 0 "[ . 1]" 1
33 1 12 LYS HA 1 12 LYS QD 3.500 . 4.500 3.328 1.973 3.874 . 0 0 "[ . 1]" 1
34 1 13 GLU H 1 13 GLU QB 2.700 . 3.700 2.224 2.132 2.436 . 0 0 "[ . 1]" 1
35 1 13 GLU H 1 13 GLU QG 3.500 . 4.500 3.958 3.827 4.045 . 0 0 "[ . 1]" 1
36 1 15 ASP H 1 15 ASP QB 2.700 . 3.700 2.305 2.025 2.817 . 0 0 "[ . 1]" 1
37 1 16 LYS H 1 16 LYS QB 2.700 . 3.700 2.649 2.433 3.091 . 0 0 "[ . 1]" 1
38 1 16 LYS H 1 16 LYS QD 5.000 . 6.000 4.277 2.761 4.864 . 0 0 "[ . 1]" 1
39 1 16 LYS HA 1 16 LYS QG 2.700 . 3.700 2.478 1.952 3.324 . 0 0 "[ . 1]" 1
40 1 17 PRO HA 1 17 PRO QG 3.500 . 4.500 3.516 3.511 3.519 . 0 0 "[ . 1]" 1
41 1 17 PRO HA 1 17 PRO QD 3.500 . 4.500 3.427 3.408 3.444 . 0 0 "[ . 1]" 1
42 1 19 LYS H 1 19 LYS QB 2.700 . 3.700 2.166 2.019 2.236 . 0 0 "[ . 1]" 1
43 1 19 LYS H 1 19 LYS QD 5.000 . 6.000 3.745 2.165 4.588 . 0 0 "[ . 1]" 1
44 1 19 LYS HA 1 19 LYS QG 2.700 . 3.700 2.242 2.024 2.774 . 0 0 "[ . 1]" 1
45 1 19 LYS HA 1 19 LYS QD 3.500 . 4.500 3.221 2.020 4.025 . 0 0 "[ . 1]" 1
46 1 20 LYS H 1 20 LYS QB 2.700 . 3.700 2.225 2.017 2.583 . 0 0 "[ . 1]" 1
47 1 20 LYS H 1 20 LYS QG 3.500 . 4.500 2.912 1.957 3.910 . 0 0 "[ . 1]" 1
48 1 20 LYS H 1 20 LYS QD 5.000 . 6.000 4.142 3.224 4.764 . 0 0 "[ . 1]" 1
49 1 20 LYS H 1 20 LYS QE 5.000 . 6.000 4.328 2.810 5.248 . 0 0 "[ . 1]" 1
50 1 20 LYS HA 1 20 LYS QG 3.500 . 4.500 2.580 2.049 3.395 . 0 0 "[ . 1]" 1
51 1 20 LYS HA 1 20 LYS QE 6.000 . 7.000 4.238 2.150 5.466 . 0 0 "[ . 1]" 1
52 1 20 LYS QB 1 20 LYS QE 3.500 . 5.500 2.476 1.993 3.459 . 0 0 "[ . 1]" 1
53 1 20 LYS QE 1 20 LYS QG 2.700 . 4.700 2.215 2.009 2.488 . 0 0 "[ . 1]" 1
54 1 21 LYS H 1 21 LYS QB 2.700 . 3.700 2.295 2.133 2.528 . 0 0 "[ . 1]" 1
55 1 21 LYS H 1 21 LYS QG 3.500 . 4.500 3.782 2.192 4.125 . 0 0 "[ . 1]" 1
56 1 21 LYS H 1 21 LYS QD 5.000 . 6.000 4.375 4.078 4.577 . 0 0 "[ . 1]" 1
57 1 21 LYS HA 1 21 LYS QG 3.500 . 4.500 2.409 1.961 3.333 . 0 0 "[ . 1]" 1
58 1 21 LYS HA 1 21 LYS QE 5.000 . 6.000 4.586 4.052 4.858 . 0 0 "[ . 1]" 1
59 1 22 LYS H 1 22 LYS QB 2.700 . 3.700 2.267 2.014 2.813 . 0 0 "[ . 1]" 1
60 1 22 LYS H 1 22 LYS QG 3.500 . 4.500 3.075 1.971 3.959 . 0 0 "[ . 1]" 1
61 1 22 LYS H 1 22 LYS QD 5.000 . 6.000 3.868 2.159 4.511 . 0 0 "[ . 1]" 1
62 1 23 CYS H 1 23 CYS QB 2.700 . 3.700 2.066 1.967 2.262 . 0 0 "[ . 1]" 1
63 1 24 LYS H 1 24 LYS QB 2.700 . 3.700 2.046 1.965 2.246 . 0 0 "[ . 1]" 1
64 1 24 LYS H 1 24 LYS QG 3.500 . 4.500 3.134 2.445 3.681 . 0 0 "[ . 1]" 1
65 1 24 LYS H 1 24 LYS QD 5.000 . 6.000 3.676 2.334 4.726 . 0 0 "[ . 1]" 1
66 1 24 LYS H 1 24 LYS QE 5.000 . 6.000 4.520 3.159 5.228 . 0 0 "[ . 1]" 1
67 1 24 LYS HA 1 24 LYS QG 3.500 . 4.500 2.149 1.925 2.382 . 0 0 "[ . 1]" 1
68 1 24 LYS HA 1 24 LYS QD 3.500 . 4.500 3.497 2.122 4.041 . 0 0 "[ . 1]" 1
69 1 27 TRP H 1 27 TRP QB 2.700 . 3.700 2.336 2.161 2.467 . 0 0 "[ . 1]" 1
70 1 27 TRP QB 1 27 TRP HD1 2.700 . 3.700 2.710 2.647 2.794 . 0 0 "[ . 1]" 1
71 1 27 TRP HA 1 27 TRP HD1 5.000 . 5.000 3.544 3.393 3.754 . 0 0 "[ . 1]" 1
72 1 27 TRP H 1 27 TRP HD1 5.000 . 5.000 3.047 2.340 3.583 . 0 0 "[ . 1]" 1
73 1 27 TRP QB 1 27 TRP HE3 3.500 . 4.500 2.495 2.451 2.543 . 0 0 "[ . 1]" 1
74 1 28 LYS H 1 28 LYS QB 2.700 . 3.700 2.293 2.129 2.520 . 0 0 "[ . 1]" 1
75 1 28 LYS H 1 28 LYS QD 5.000 . 6.000 4.336 3.436 4.588 . 0 0 "[ . 1]" 1
76 1 28 LYS HA 1 28 LYS QG 2.700 . 3.700 2.359 1.919 2.805 . 0 0 "[ . 1]" 1
77 1 28 LYS HA 1 28 LYS QD 3.500 . 4.500 3.158 2.048 4.004 . 0 0 "[ . 1]" 1
78 1 28 LYS HA 1 28 LYS QE 5.000 . 6.000 4.078 2.050 4.682 . 0 0 "[ . 1]" 1
79 1 29 CYS H 1 29 CYS QB 2.700 . 3.700 2.217 2.039 2.628 . 0 0 "[ . 1]" 1
80 1 30 LYS H 1 30 LYS QB 2.700 . 3.700 2.192 2.049 2.407 . 0 0 "[ . 1]" 1
81 1 30 LYS H 1 30 LYS QG 3.500 . 4.500 3.451 2.404 4.086 . 0 0 "[ . 1]" 1
82 1 30 LYS H 1 30 LYS QD 5.000 . 6.000 4.191 3.434 4.592 . 0 0 "[ . 1]" 1
83 1 31 PHE H 1 31 PHE QB 3.500 . 4.500 2.272 1.988 2.438 . 0 0 "[ . 1]" 1
84 1 31 PHE H 1 31 PHE QD 5.000 . 7.400 2.635 2.116 3.014 . 0 0 "[ . 1]" 1
85 1 31 PHE H 1 31 PHE QE 5.000 . 7.400 4.372 4.094 4.857 . 0 0 "[ . 1]" 1
86 1 31 PHE HA 1 31 PHE QD 2.700 . 5.100 2.388 2.061 2.743 . 0 0 "[ . 1]" 1
87 1 31 PHE QB 1 31 PHE QD 2.700 . 6.100 2.178 2.152 2.213 . 0 0 "[ . 1]" 1
88 1 31 PHE HA 1 31 PHE QE 5.000 . 7.400 4.341 4.203 4.476 . 0 0 "[ . 1]" 1
89 1 32 ASN H 1 32 ASN QB 2.700 . 3.700 2.612 2.527 2.715 . 0 0 "[ . 1]" 1
90 1 33 MET H 1 33 MET QB 2.700 . 3.700 2.744 2.521 3.175 . 0 0 "[ . 1]" 1
91 1 33 MET HA 1 33 MET QG 2.700 . 3.700 2.410 1.976 3.329 . 0 0 "[ . 1]" 1
92 1 33 MET HA 1 33 MET ME 5.000 . 7.400 4.011 2.344 4.402 . 0 0 "[ . 1]" 1
93 1 34 CYS H 1 34 CYS QB 2.700 . 3.700 2.314 2.035 2.620 . 0 0 "[ . 1]" 1
94 1 35 VAL H 1 35 VAL HB 3.500 . 3.500 2.526 2.424 2.640 . 0 0 "[ . 1]" 1
95 1 35 VAL H 1 35 VAL QG 2.700 . 5.100 2.731 2.573 2.913 . 0 0 "[ . 1]" 1
96 1 36 LYS H 1 36 LYS QB 2.700 . 3.700 2.089 1.978 2.178 . 0 0 "[ . 1]" 1
97 1 36 LYS H 1 36 LYS QG 3.500 . 4.500 3.525 2.474 3.926 . 0 0 "[ . 1]" 1
98 1 36 LYS H 1 36 LYS QD 5.000 . 6.000 4.320 3.739 4.552 . 0 0 "[ . 1]" 1
99 1 36 LYS H 1 36 LYS QE 6.000 . 7.000 5.606 4.953 6.002 . 0 0 "[ . 1]" 1
100 1 36 LYS HA 1 36 LYS QG 2.700 . 3.700 2.122 1.949 2.290 . 0 0 "[ . 1]" 1
101 1 36 LYS HA 1 36 LYS QD 3.500 . 4.500 3.581 2.994 4.054 . 0 0 "[ . 1]" 1
102 1 37 VAL H 1 37 VAL HB 2.700 . 2.700 2.433 2.323 2.656 . 0 0 "[ . 1]" 1
103 1 37 VAL H 1 37 VAL QG 3.500 . 5.900 2.105 2.005 2.258 . 0 0 "[ . 1]" 1
104 1 37 VAL HA 1 37 VAL HB 2.700 . 2.700 2.550 2.494 2.600 . 0 0 "[ . 1]" 1
105 1 1 LEU HA 1 2 PHE H 2.700 . 2.700 2.343 2.211 2.620 . 0 0 "[ . 1]" 1
106 1 1 LEU QB 1 2 PHE H 5.000 . 6.000 3.314 2.288 3.958 . 0 0 "[ . 1]" 1
107 1 1 LEU HG 1 2 PHE H 5.000 . 5.000 3.482 2.281 4.270 . 0 0 "[ . 1]" 1
108 1 1 LEU QD 1 2 PHE H 5.000 . 7.400 3.308 2.238 4.210 . 0 0 "[ . 1]" 1
109 1 1 LEU HA 1 2 PHE QD 5.000 . 7.400 4.307 3.184 5.482 . 0 0 "[ . 1]" 1
110 1 1 LEU QD 1 2 PHE QD 5.000 . 9.800 5.200 3.974 6.200 . 0 0 "[ . 1]" 1
111 1 2 PHE QD 1 3 GLU QB 5.000 . 8.400 4.305 3.536 5.238 . 0 0 "[ . 1]" 1
112 1 2 PHE QD 1 3 GLU HA 5.000 . 7.400 5.185 4.100 6.009 . 0 0 "[ . 1]" 1
113 1 2 PHE QE 1 3 GLU QB 6.000 . 9.400 5.540 4.350 7.054 . 0 0 "[ . 1]" 1
114 1 2 PHE QB 1 3 GLU H 3.500 . 4.500 2.729 1.843 3.536 . 0 0 "[ . 1]" 1
115 1 2 PHE QD 1 3 GLU H 5.000 . 7.400 3.255 2.566 4.108 . 0 0 "[ . 1]" 1
116 1 3 GLU H 1 4 CYS H 5.000 . 5.000 4.639 4.561 4.688 . 0 0 "[ . 1]" 1
117 1 3 GLU HA 1 4 CYS H 3.500 . 3.500 2.348 2.259 2.471 . 0 0 "[ . 1]" 1
118 1 3 GLU QB 1 4 CYS H 3.500 . 4.500 3.182 2.612 3.562 . 0 0 "[ . 1]" 1
119 1 3 GLU QG 1 4 CYS H 3.500 . 4.500 2.686 2.111 3.451 . 0 0 "[ . 1]" 1
120 1 4 CYS H 1 5 SER H 5.000 . 5.000 4.499 4.210 4.662 . 0 0 "[ . 1]" 1
121 1 4 CYS HA 1 5 SER HA 5.000 . 5.000 4.498 4.445 4.559 . 0 0 "[ . 1]" 1
122 1 4 CYS HA 1 5 SER H 2.700 . 2.700 2.243 2.202 2.302 . 0 0 "[ . 1]" 1
123 1 4 CYS QB 1 5 SER H 3.500 . 4.500 3.451 2.879 3.926 . 0 0 "[ . 1]" 1
124 1 5 SER H 1 6 PHE H 2.700 . 2.700 2.388 2.086 2.714 0.014 5 0 "[ . 1]" 1
125 1 5 SER H 1 6 PHE QD 5.000 . 7.400 5.070 3.617 6.030 . 0 0 "[ . 1]" 1
126 1 5 SER HA 1 6 PHE HA 5.000 . 5.000 4.677 4.494 4.819 . 0 0 "[ . 1]" 1
127 1 5 SER HA 1 6 PHE H 5.000 . 5.000 3.479 3.030 3.600 . 0 0 "[ . 1]" 1
128 1 5 SER QB 1 6 PHE H 3.500 . 4.500 3.141 2.437 3.728 . 0 0 "[ . 1]" 1
129 1 6 PHE H 1 7 SER H 2.700 . 2.700 2.435 2.020 2.651 . 0 0 "[ . 1]" 1
130 1 6 PHE H 1 7 SER QB 6.000 . 7.000 4.281 3.546 4.952 . 0 0 "[ . 1]" 1
131 1 5 SER QB 1 6 PHE HA 5.000 . 6.000 4.363 4.064 4.559 . 0 0 "[ . 1]" 1
132 1 5 SER QB 1 6 PHE QD 5.000 . 8.400 4.132 2.323 5.337 . 0 0 "[ . 1]" 1
133 1 6 PHE QD 1 7 SER QB 5.000 . 8.400 4.807 3.454 5.836 . 0 0 "[ . 1]" 1
134 1 5 SER QB 1 6 PHE QE 6.000 . 9.400 5.505 3.415 7.281 . 0 0 "[ . 1]" 1
135 1 6 PHE QB 1 7 SER H 3.500 . 4.500 2.846 2.351 3.739 . 0 0 "[ . 1]" 1
136 1 6 PHE QD 1 7 SER H 3.500 . 5.900 4.397 3.623 4.879 . 0 0 "[ . 1]" 1
137 1 6 PHE QE 1 7 SER H 5.000 . 7.400 6.425 5.879 6.744 . 0 0 "[ . 1]" 1
138 1 7 SER H 1 8 CYS H 5.000 . 5.000 4.390 4.011 4.620 . 0 0 "[ . 1]" 1
139 1 6 PHE QD 1 7 SER HA 6.000 . 8.400 4.859 3.250 6.048 . 0 0 "[ . 1]" 1
140 1 7 SER HA 1 8 CYS HA 5.000 . 5.000 4.502 4.478 4.541 . 0 0 "[ . 1]" 1
141 1 7 SER HA 1 8 CYS H 5.000 . 5.000 2.239 2.191 2.413 . 0 0 "[ . 1]" 1
142 1 8 CYS H 1 9 GLU H 2.700 . 2.700 2.154 1.997 2.326 . 0 0 "[ . 1]" 1
143 1 8 CYS H 1 9 GLU QB 5.000 . 6.000 3.900 3.593 4.114 . 0 0 "[ . 1]" 1
144 1 8 CYS HA 1 9 GLU HA 5.000 . 5.000 4.733 4.641 4.799 . 0 0 "[ . 1]" 1
145 1 8 CYS HA 1 9 GLU H 5.000 . 5.000 3.538 3.336 3.595 . 0 0 "[ . 1]" 1
146 1 8 CYS QB 1 9 GLU H 5.000 . 6.000 2.900 2.336 3.646 . 0 0 "[ . 1]" 1
147 1 9 GLU H 1 10 ILE H 2.700 . 2.700 2.455 2.252 2.644 . 0 0 "[ . 1]" 1
148 1 9 GLU H 1 10 ILE HB 5.000 . 5.000 4.708 4.400 4.992 . 0 0 "[ . 1]" 1
149 1 9 GLU H 1 10 ILE QG 5.000 . 6.000 4.356 3.916 4.869 . 0 0 "[ . 1]" 1
150 1 9 GLU H 1 10 ILE MD 6.000 . 7.000 4.377 2.684 5.268 . 0 0 "[ . 1]" 1
151 1 9 GLU QB 1 10 ILE HB 5.000 . 6.000 4.198 3.934 4.594 . 0 0 "[ . 1]" 1
152 1 9 GLU QB 1 10 ILE QG 5.000 . 7.000 2.725 2.428 3.172 . 0 0 "[ . 1]" 1
153 1 9 GLU QB 1 10 ILE MG 6.000 . 8.000 4.902 4.783 5.095 . 0 0 "[ . 1]" 1
154 1 9 GLU QB 1 10 ILE MD 6.000 . 8.000 2.987 2.037 3.783 . 0 0 "[ . 1]" 1
155 1 9 GLU QG 1 10 ILE HB 6.000 . 7.000 5.233 4.450 5.828 . 0 0 "[ . 1]" 1
156 1 9 GLU QG 1 10 ILE QG 5.000 . 7.000 3.147 2.211 3.912 . 0 0 "[ . 1]" 1
157 1 9 GLU QG 1 10 ILE MG 6.000 . 8.000 5.134 4.524 5.841 . 0 0 "[ . 1]" 1
158 1 9 GLU QG 1 10 ILE MD 6.000 . 8.000 3.545 2.571 4.652 . 0 0 "[ . 1]" 1
159 1 9 GLU QB 1 10 ILE H 2.700 . 3.700 2.406 2.130 2.701 . 0 0 "[ . 1]" 1
160 1 9 GLU QG 1 10 ILE H 5.000 . 6.000 3.763 3.294 4.139 . 0 0 "[ . 1]" 1
161 1 10 ILE H 1 11 GLU H 5.000 . 5.000 4.608 4.541 4.670 . 0 0 "[ . 1]" 1
162 1 9 GLU HA 1 10 ILE HA 5.000 . 5.000 4.677 4.617 4.789 . 0 0 "[ . 1]" 1
163 1 9 GLU QB 1 10 ILE HA 5.000 . 6.000 4.217 3.978 4.406 . 0 0 "[ . 1]" 1
164 1 9 GLU QG 1 10 ILE HA 5.000 . 6.000 4.173 3.723 4.833 . 0 0 "[ . 1]" 1
165 1 10 ILE HA 1 11 GLU HA 5.000 . 5.000 4.460 4.443 4.481 . 0 0 "[ . 1]" 1
166 1 10 ILE HA 1 11 GLU QB 5.000 . 6.000 4.145 3.940 4.317 . 0 0 "[ . 1]" 1
167 1 10 ILE HA 1 11 GLU QG 5.000 . 6.000 4.383 3.766 5.376 . 0 0 "[ . 1]" 1
168 1 10 ILE HA 1 11 GLU H 5.000 . 5.000 2.350 2.280 2.430 . 0 0 "[ . 1]" 1
169 1 10 ILE HB 1 11 GLU H 5.000 . 5.000 3.856 3.685 4.010 . 0 0 "[ . 1]" 1
170 1 10 ILE QG 1 11 GLU H 5.000 . 6.000 4.196 4.066 4.647 . 0 0 "[ . 1]" 1
171 1 10 ILE MG 1 11 GLU H 3.500 . 4.500 2.149 2.048 2.358 . 0 0 "[ . 1]" 1
172 1 10 ILE MD 1 11 GLU H 6.000 . 7.000 4.675 3.348 5.075 . 0 0 "[ . 1]" 1
173 1 11 GLU H 1 12 LYS H 3.500 . 3.500 2.977 2.320 3.329 . 0 0 "[ . 1]" 1
174 1 11 GLU QB 1 12 LYS HA 5.000 . 6.000 4.328 3.879 4.713 . 0 0 "[ . 1]" 1
175 1 11 GLU HA 1 12 LYS H 5.000 . 5.000 3.023 2.767 3.569 . 0 0 "[ . 1]" 1
176 1 11 GLU QB 1 12 LYS H 5.000 . 6.000 3.639 2.693 4.082 . 0 0 "[ . 1]" 1
177 1 11 GLU QG 1 12 LYS H 5.000 . 6.000 4.439 3.771 4.572 . 0 0 "[ . 1]" 1
178 1 12 LYS H 1 13 GLU H 5.000 . 5.000 4.258 4.096 4.606 . 0 0 "[ . 1]" 1
179 1 12 LYS HA 1 13 GLU HA 5.000 . 5.000 4.507 4.474 4.537 . 0 0 "[ . 1]" 1
180 1 12 LYS QB 1 13 GLU H 3.500 . 4.500 3.663 3.199 3.921 . 0 0 "[ . 1]" 1
181 1 12 LYS QG 1 13 GLU H 5.000 . 6.000 3.465 2.645 3.998 . 0 0 "[ . 1]" 1
182 1 12 LYS QD 1 13 GLU H 5.000 . 6.000 4.489 2.898 5.453 . 0 0 "[ . 1]" 1
183 1 13 GLU H 1 14 GLY H 5.000 . 5.000 2.663 2.348 4.121 . 0 0 "[ . 1]" 1
184 1 13 GLU HA 1 14 GLY H 5.000 . 5.000 3.345 2.225 3.581 . 0 0 "[ . 1]" 1
185 1 13 GLU QB 1 14 GLY H 3.500 . 4.500 2.908 2.378 3.845 . 0 0 "[ . 1]" 1
186 1 13 GLU QG 1 14 GLY H 5.000 . 6.000 4.138 3.953 4.465 . 0 0 "[ . 1]" 1
187 1 14 GLY H 1 15 ASP H 5.000 . 5.000 3.127 2.525 4.243 . 0 0 "[ . 1]" 1
188 1 14 GLY QA 1 15 ASP HA 5.000 . 6.000 4.048 4.034 4.078 . 0 0 "[ . 1]" 1
189 1 14 GLY QA 1 15 ASP H 2.700 . 3.700 2.567 2.241 2.719 . 0 0 "[ . 1]" 1
190 1 15 ASP H 1 16 LYS H 2.700 . 2.700 2.336 2.099 2.682 . 0 0 "[ . 1]" 1
191 1 15 ASP H 1 16 LYS QB 5.000 . 6.000 4.315 3.183 5.089 . 0 0 "[ . 1]" 1
192 1 15 ASP H 1 16 LYS QG 6.000 . 7.000 4.697 3.697 5.743 . 0 0 "[ . 1]" 1
193 1 15 ASP HA 1 16 LYS H 5.000 . 5.000 3.457 2.811 3.590 . 0 0 "[ . 1]" 1
194 1 15 ASP QB 1 16 LYS H 3.500 . 4.500 2.901 2.421 3.939 . 0 0 "[ . 1]" 1
195 1 16 LYS H 1 17 PRO QG 6.000 . 7.000 5.960 5.494 6.111 . 0 0 "[ . 1]" 1
196 1 16 LYS H 1 17 PRO QD 6.000 . 7.000 4.243 3.707 4.397 . 0 0 "[ . 1]" 1
197 1 15 ASP HA 1 16 LYS HA 5.000 . 5.000 4.580 4.447 4.647 . 0 0 "[ . 1]" 1
198 1 15 ASP QB 1 16 LYS HA 5.000 . 6.000 4.432 4.181 4.739 . 0 0 "[ . 1]" 1
199 1 16 LYS HA 1 17 PRO QG 3.500 . 4.500 3.936 3.842 4.057 . 0 0 "[ . 1]" 1
200 1 16 LYS HA 1 17 PRO QD 2.700 . 3.700 2.021 1.936 2.124 . 0 0 "[ . 1]" 1
201 1 17 PRO HA 1 18 CYS HA 5.000 . 5.000 4.533 4.508 4.585 . 0 0 "[ . 1]" 1
202 1 17 PRO HA 1 18 CYS QB 5.000 . 6.000 4.453 4.302 4.634 . 0 0 "[ . 1]" 1
203 1 16 LYS QG 1 17 PRO QD 5.000 . 7.000 3.029 2.135 3.879 . 0 0 "[ . 1]" 1
204 1 16 LYS QD 1 17 PRO QD 5.000 . 7.000 3.912 1.752 4.675 0.048 5 0 "[ . 1]" 1
205 1 17 PRO QB 1 18 CYS H 5.000 . 6.000 3.254 2.801 3.755 . 0 0 "[ . 1]" 1
206 1 17 PRO QG 1 18 CYS H 5.000 . 6.000 4.623 4.352 4.793 . 0 0 "[ . 1]" 1
207 1 18 CYS H 1 19 LYS H 5.000 . 5.000 4.462 4.414 4.561 . 0 0 "[ . 1]" 1
208 1 17 PRO QB 1 18 CYS HA 5.000 . 6.000 4.199 4.066 4.477 . 0 0 "[ . 1]" 1
209 1 17 PRO QG 1 18 CYS HA 6.000 . 7.000 4.790 4.646 4.900 . 0 0 "[ . 1]" 1
210 1 18 CYS HA 1 19 LYS HA 5.000 . 5.000 4.435 4.419 4.470 . 0 0 "[ . 1]" 1
211 1 18 CYS HA 1 19 LYS QB 5.000 . 6.000 4.219 3.944 4.527 . 0 0 "[ . 1]" 1
212 1 18 CYS HA 1 19 LYS H 2.700 . 2.700 2.526 2.336 2.644 . 0 0 "[ . 1]" 1
213 1 18 CYS QB 1 19 LYS H 2.700 . 3.700 2.361 2.121 2.766 . 0 0 "[ . 1]" 1
214 1 19 LYS H 1 20 LYS H 5.000 . 5.000 4.609 4.480 4.672 . 0 0 "[ . 1]" 1
215 1 18 CYS QB 1 19 LYS HA 5.000 . 6.000 4.567 4.497 4.755 . 0 0 "[ . 1]" 1
216 1 19 LYS HA 1 20 LYS H 2.700 . 2.700 2.520 2.405 2.693 . 0 0 "[ . 1]" 1
217 1 19 LYS QB 1 20 LYS H 3.500 . 4.500 2.740 2.409 3.387 . 0 0 "[ . 1]" 1
218 1 19 LYS QG 1 20 LYS H 3.500 . 4.500 2.885 2.015 4.100 . 0 0 "[ . 1]" 1
219 1 19 LYS QD 1 20 LYS H 5.000 . 6.000 3.824 2.360 5.090 . 0 0 "[ . 1]" 1
220 1 20 LYS H 1 21 LYS H 5.000 . 5.000 4.583 4.507 4.673 . 0 0 "[ . 1]" 1
221 1 20 LYS HA 1 21 LYS HA 5.000 . 5.000 4.485 4.447 4.518 . 0 0 "[ . 1]" 1
222 1 20 LYS HA 1 21 LYS H 2.700 . 2.700 2.231 2.192 2.318 . 0 0 "[ . 1]" 1
223 1 20 LYS QB 1 21 LYS H 3.500 . 4.500 3.416 2.901 3.902 . 0 0 "[ . 1]" 1
224 1 20 LYS QG 1 21 LYS H 5.000 . 6.000 3.630 2.351 4.435 . 0 0 "[ . 1]" 1
225 1 21 LYS H 1 22 LYS H 5.000 . 5.000 4.517 4.275 4.635 . 0 0 "[ . 1]" 1
226 1 21 LYS HA 1 22 LYS H 2.700 . 2.700 2.259 2.209 2.424 . 0 0 "[ . 1]" 1
227 1 21 LYS QB 1 22 LYS H 3.500 . 4.500 3.628 2.618 3.976 . 0 0 "[ . 1]" 1
228 1 21 LYS QG 1 22 LYS H 3.500 . 4.500 2.827 2.185 3.743 . 0 0 "[ . 1]" 1
229 1 21 LYS QD 1 22 LYS H 5.000 . 6.000 4.200 3.230 5.263 . 0 0 "[ . 1]" 1
230 1 22 LYS H 1 23 CYS H 5.000 . 5.000 4.527 4.335 4.624 . 0 0 "[ . 1]" 1
231 1 22 LYS HA 1 23 CYS H 2.700 . 2.700 2.279 2.203 2.466 . 0 0 "[ . 1]" 1
232 1 22 LYS QB 1 23 CYS H 3.500 . 4.500 3.319 2.581 3.868 . 0 0 "[ . 1]" 1
233 1 22 LYS QG 1 23 CYS H 5.000 . 6.000 3.680 2.763 4.506 . 0 0 "[ . 1]" 1
234 1 22 LYS QD 1 23 CYS H 5.000 . 6.000 4.129 3.454 5.162 . 0 0 "[ . 1]" 1
235 1 23 CYS H 1 24 LYS H 5.000 . 5.000 4.574 4.430 4.662 . 0 0 "[ . 1]" 1
236 1 23 CYS HA 1 24 LYS HA 5.000 . 5.000 4.417 4.405 4.436 . 0 0 "[ . 1]" 1
237 1 23 CYS HA 1 24 LYS QB 5.000 . 6.000 4.376 4.146 4.621 . 0 0 "[ . 1]" 1
238 1 23 CYS HA 1 24 LYS QG 5.000 . 6.000 4.623 3.965 5.346 . 0 0 "[ . 1]" 1
239 1 22 LYS HA 1 23 CYS HA 5.000 . 5.000 4.488 4.457 4.530 . 0 0 "[ . 1]" 1
240 1 23 CYS HA 1 24 LYS H 3.500 . 3.500 2.591 2.445 2.746 . 0 0 "[ . 1]" 1
241 1 23 CYS QB 1 24 LYS H 2.700 . 3.700 2.467 1.976 2.928 . 0 0 "[ . 1]" 1
242 1 24 LYS HA 1 25 GLY QA 5.000 . 6.000 4.021 3.992 4.043 . 0 0 "[ . 1]" 1
243 1 24 LYS H 1 25 GLY H 5.000 . 5.000 4.636 4.572 4.689 . 0 0 "[ . 1]" 1
244 1 24 LYS HA 1 25 GLY H 2.700 . 2.700 2.522 2.411 2.654 . 0 0 "[ . 1]" 1
245 1 24 LYS QB 1 25 GLY H 2.700 . 3.700 2.522 2.273 2.738 . 0 0 "[ . 1]" 1
246 1 24 LYS QG 1 25 GLY H 5.000 . 6.000 3.211 2.203 3.968 . 0 0 "[ . 1]" 1
247 1 24 LYS QD 1 25 GLY H 5.000 . 6.000 4.021 2.075 4.921 . 0 0 "[ . 1]" 1
248 1 25 GLY H 1 26 GLY H 5.000 . 5.000 2.706 2.615 2.819 . 0 0 "[ . 1]" 1
249 1 25 GLY QA 1 26 GLY H 2.700 . 3.700 2.749 2.577 2.816 . 0 0 "[ . 1]" 1
250 1 26 GLY H 1 27 TRP H 3.500 . 3.500 2.866 2.466 3.301 . 0 0 "[ . 1]" 1
251 1 26 GLY QA 1 27 TRP H 5.000 . 6.000 2.843 2.671 2.932 . 0 0 "[ . 1]" 1
252 1 27 TRP H 1 28 LYS H 5.000 . 5.000 4.414 4.150 4.611 . 0 0 "[ . 1]" 1
253 1 26 GLY QA 1 27 TRP HA 3.500 . 4.500 4.066 4.046 4.088 . 0 0 "[ . 1]" 1
254 1 27 TRP HA 1 28 LYS HA 5.000 . 5.000 4.497 4.474 4.557 . 0 0 "[ . 1]" 1
255 1 27 TRP HA 1 28 LYS QB 5.000 . 6.000 3.977 3.861 4.079 . 0 0 "[ . 1]" 1
256 1 25 GLY QA 1 27 TRP HD1 5.000 . 6.000 5.074 4.708 5.409 . 0 0 "[ . 1]" 1
257 1 26 GLY QA 1 27 TRP HD1 3.500 . 4.500 3.372 3.239 3.482 . 0 0 "[ . 1]" 1
258 1 26 GLY H 1 27 TRP HD1 3.500 . 3.500 3.029 2.769 3.340 . 0 0 "[ . 1]" 1
259 1 27 TRP HE3 1 28 LYS H 5.000 . 5.000 4.038 3.137 4.345 . 0 0 "[ . 1]" 1
260 1 27 TRP HA 1 28 LYS H 2.700 . 2.700 2.261 2.206 2.499 . 0 0 "[ . 1]" 1
261 1 27 TRP QB 1 28 LYS H 3.500 . 4.500 3.182 2.444 3.562 . 0 0 "[ . 1]" 1
262 1 28 LYS H 1 29 CYS H 5.000 . 5.000 4.472 4.263 4.648 . 0 0 "[ . 1]" 1
263 1 28 LYS HA 1 29 CYS HA 5.000 . 5.000 4.479 4.455 4.497 . 0 0 "[ . 1]" 1
264 1 27 TRP QB 1 28 LYS HA 5.000 . 6.000 4.330 4.073 4.527 . 0 0 "[ . 1]" 1
265 1 28 LYS QB 1 29 CYS H 3.500 . 4.500 3.657 3.284 3.859 . 0 0 "[ . 1]" 1
266 1 28 LYS QG 1 29 CYS H 5.000 . 6.000 2.976 2.330 4.254 . 0 0 "[ . 1]" 1
267 1 29 CYS H 1 30 LYS H 5.000 . 5.000 4.500 4.407 4.616 . 0 0 "[ . 1]" 1
268 1 28 LYS QB 1 29 CYS HA 5.000 . 6.000 4.681 4.397 4.913 . 0 0 "[ . 1]" 1
269 1 29 CYS HA 1 30 LYS HA 5.000 . 5.000 4.497 4.442 4.521 . 0 0 "[ . 1]" 1
270 1 29 CYS HA 1 30 LYS H 2.700 . 2.700 2.223 2.207 2.293 . 0 0 "[ . 1]" 1
271 1 29 CYS QB 1 30 LYS H 3.500 . 4.500 3.706 2.941 3.952 . 0 0 "[ . 1]" 1
272 1 30 LYS H 1 31 PHE H 5.000 . 5.000 4.235 3.754 4.446 . 0 0 "[ . 1]" 1
273 1 31 PHE H 1 32 ASN H 3.500 . 3.500 2.885 2.679 3.035 . 0 0 "[ . 1]" 1
274 1 30 LYS HA 1 31 PHE H 3.500 . 3.500 2.989 2.775 3.339 . 0 0 "[ . 1]" 1
275 1 30 LYS QB 1 31 PHE H 3.500 . 4.500 2.014 1.845 2.238 . 0 0 "[ . 1]" 1
276 1 30 LYS QG 1 31 PHE H 3.500 . 4.500 2.711 2.011 4.008 . 0 0 "[ . 1]" 1
277 1 30 LYS QD 1 31 PHE H 5.000 . 6.000 3.732 2.890 4.223 . 0 0 "[ . 1]" 1
278 1 30 LYS HA 1 31 PHE QD 5.000 . 7.400 4.643 3.642 5.173 . 0 0 "[ . 1]" 1
279 1 30 LYS QB 1 31 PHE QD 3.500 . 6.900 3.841 2.991 4.455 . 0 0 "[ . 1]" 1
280 1 30 LYS QG 1 31 PHE QD 5.000 . 8.400 3.828 2.730 5.674 . 0 0 "[ . 1]" 1
281 1 30 LYS QE 1 31 PHE QD 5.000 . 8.400 4.709 3.915 6.243 . 0 0 "[ . 1]" 1
282 1 30 LYS HA 1 31 PHE QE 5.000 . 7.400 5.626 5.231 6.316 . 0 0 "[ . 1]" 1
283 1 30 LYS QB 1 31 PHE QE 5.000 . 8.400 5.268 3.875 6.450 . 0 0 "[ . 1]" 1
284 1 30 LYS QG 1 31 PHE QE 5.000 . 8.400 4.745 3.575 6.271 . 0 0 "[ . 1]" 1
285 1 30 LYS QE 1 31 PHE QE 5.000 . 8.400 5.150 3.487 6.306 . 0 0 "[ . 1]" 1
286 1 31 PHE HA 1 32 ASN H 5.000 . 5.000 3.594 3.578 3.604 . 0 0 "[ . 1]" 1
287 1 31 PHE QB 1 32 ASN H 3.500 . 4.500 2.309 2.140 2.562 . 0 0 "[ . 1]" 1
288 1 31 PHE QD 1 32 ASN H 5.000 . 7.400 4.186 4.006 4.487 . 0 0 "[ . 1]" 1
289 1 32 ASN H 1 33 MET H 2.700 . 2.700 2.324 2.209 2.447 . 0 0 "[ . 1]" 1
290 1 32 ASN HA 1 33 MET HA 5.000 . 5.000 4.473 4.452 4.494 . 0 0 "[ . 1]" 1
291 1 32 ASN HA 1 33 MET H 3.500 . 3.500 2.971 2.880 3.067 . 0 0 "[ . 1]" 1
292 1 32 ASN QB 1 33 MET H 3.500 . 4.500 3.790 3.718 3.848 . 0 0 "[ . 1]" 1
293 1 33 MET H 1 34 CYS H 5.000 . 5.000 4.317 4.163 4.429 . 0 0 "[ . 1]" 1
294 1 33 MET HA 1 34 CYS H 3.500 . 3.500 2.387 2.213 2.764 . 0 0 "[ . 1]" 1
295 1 33 MET QB 1 34 CYS H 3.500 . 4.500 3.077 2.343 3.854 . 0 0 "[ . 1]" 1
296 1 33 MET QG 1 34 CYS H 5.000 . 6.000 3.268 2.123 3.903 . 0 0 "[ . 1]" 1
297 1 33 MET ME 1 34 CYS H 6.000 . 8.400 4.242 2.204 5.375 . 0 0 "[ . 1]" 1
298 1 34 CYS H 1 35 VAL H 5.000 . 5.000 4.390 4.244 4.597 . 0 0 "[ . 1]" 1
299 1 33 MET ME 1 34 CYS HA 6.000 . 8.400 6.018 4.373 6.945 . 0 0 "[ . 1]" 1
300 1 34 CYS HA 1 35 VAL H 2.700 . 2.700 2.218 2.203 2.231 . 0 0 "[ . 1]" 1
301 1 34 CYS QB 1 35 VAL H 3.500 . 4.500 3.747 3.563 3.927 . 0 0 "[ . 1]" 1
302 1 35 VAL H 1 36 LYS H 5.000 . 5.000 4.455 4.332 4.530 . 0 0 "[ . 1]" 1
303 1 34 CYS HA 1 35 VAL QG 5.000 . 7.400 3.631 3.506 3.726 . 0 0 "[ . 1]" 1
304 1 35 VAL HB 1 36 LYS H 5.000 . 5.000 4.126 3.971 4.351 . 0 0 "[ . 1]" 1
305 1 35 VAL QG 1 36 LYS H 3.500 . 5.900 2.392 2.116 2.749 . 0 0 "[ . 1]" 1
306 1 36 LYS H 1 37 VAL H 5.000 . 5.000 4.610 4.442 4.685 . 0 0 "[ . 1]" 1
307 1 35 VAL QG 1 36 LYS HA 5.000 . 7.400 4.082 4.021 4.212 . 0 0 "[ . 1]" 1
308 1 36 LYS HA 1 37 VAL HB 5.000 . 5.000 4.376 4.227 4.487 . 0 0 "[ . 1]" 1
309 1 36 LYS HA 1 37 VAL QG 5.000 . 7.400 3.877 3.779 4.041 . 0 0 "[ . 1]" 1
310 1 36 LYS HA 1 37 VAL H 2.700 . 2.700 2.237 2.210 2.279 . 0 0 "[ . 1]" 1
311 1 36 LYS QB 1 37 VAL H 3.500 . 4.500 3.583 3.065 3.895 . 0 0 "[ . 1]" 1
312 1 36 LYS QG 1 37 VAL H 3.500 . 4.500 3.076 2.478 3.692 . 0 0 "[ . 1]" 1
313 1 36 LYS QD 1 37 VAL H 5.000 . 6.000 3.823 2.769 5.279 . 0 0 "[ . 1]" 1
314 1 36 LYS QE 1 37 VAL H 6.000 . 7.000 4.604 3.619 5.609 . 0 0 "[ . 1]" 1
315 1 36 LYS H 1 37 VAL QG 6.000 . 8.400 5.651 5.520 5.739 . 0 0 "[ . 1]" 1
316 1 36 LYS HA 1 37 VAL HA 5.000 . 5.000 4.469 4.434 4.526 . 0 0 "[ . 1]" 1
317 1 2 PHE QD 1 4 CYS HA 6.000 . 8.400 5.497 3.860 7.274 . 0 0 "[ . 1]" 1
318 1 4 CYS QB 1 7 SER QB 3.500 . 5.500 2.956 1.785 4.312 0.015 7 0 "[ . 1]" 1
319 1 5 SER H 1 7 SER H 5.000 . 5.000 3.992 3.528 4.509 . 0 0 "[ . 1]" 1
320 1 4 CYS HA 1 6 PHE H 5.000 . 5.000 3.845 3.348 4.498 . 0 0 "[ . 1]" 1
321 1 4 CYS QB 1 6 PHE H 5.000 . 6.000 3.639 2.797 4.387 . 0 0 "[ . 1]" 1
322 1 4 CYS HA 1 7 SER H 5.000 . 5.000 4.415 4.089 4.839 . 0 0 "[ . 1]" 1
323 1 4 CYS QB 1 7 SER H 5.000 . 6.000 2.779 2.396 3.335 . 0 0 "[ . 1]" 1
324 1 5 SER HA 1 7 SER H 6.000 . 6.000 4.672 3.747 5.148 . 0 0 "[ . 1]" 1
325 1 5 SER QB 1 7 SER H 5.000 . 6.000 5.015 4.492 5.404 . 0 0 "[ . 1]" 1
326 1 4 CYS QB 1 7 SER HA 5.000 . 6.000 4.568 3.990 5.034 . 0 0 "[ . 1]" 1
327 1 8 CYS H 1 10 ILE H 5.000 . 5.000 3.701 3.171 4.130 . 0 0 "[ . 1]" 1
328 1 10 ILE H 1 12 LYS H 6.000 . 6.000 4.831 4.191 5.882 . 0 0 "[ . 1]" 1
329 1 10 ILE HA 1 12 LYS H 6.000 . 6.000 4.250 4.083 4.423 . 0 0 "[ . 1]" 1
330 1 10 ILE HB 1 12 LYS H 5.000 . 5.000 3.315 3.014 4.308 . 0 0 "[ . 1]" 1
331 1 10 ILE MG 1 12 LYS H 2.700 . 5.100 2.213 1.979 2.799 . 0 0 "[ . 1]" 1
332 1 10 ILE MD 1 12 LYS H 5.000 . 7.400 4.632 4.297 4.906 . 0 0 "[ . 1]" 1
333 1 13 GLU H 1 15 ASP H 5.000 . 5.000 4.708 4.431 5.029 0.029 2 0 "[ . 1]" 1
334 1 13 GLU H 1 16 LYS H 5.000 . 5.000 3.946 3.044 4.416 . 0 0 "[ . 1]" 1
335 1 14 GLY H 1 16 LYS H 5.000 . 5.000 3.461 2.934 4.719 . 0 0 "[ . 1]" 1
336 1 13 GLU QB 1 15 ASP H 6.000 . 7.000 3.259 2.931 4.605 . 0 0 "[ . 1]" 1
337 1 14 GLY QA 1 16 LYS H 5.000 . 6.000 4.227 3.907 4.475 . 0 0 "[ . 1]" 1
338 1 13 GLU HA 1 16 LYS H 6.000 . 6.000 5.396 4.610 5.918 . 0 0 "[ . 1]" 1
339 1 23 CYS H 1 27 TRP QB 6.000 . 7.000 5.047 4.692 5.398 . 0 0 "[ . 1]" 1
340 1 23 CYS HA 1 27 TRP QB 5.000 . 6.000 3.998 3.688 4.422 . 0 0 "[ . 1]" 1
341 1 21 LYS QG 1 23 CYS HA 6.000 . 7.000 4.670 3.545 5.936 . 0 0 "[ . 1]" 1
342 1 21 LYS QE 1 23 CYS HA 6.000 . 7.000 4.472 3.461 5.704 . 0 0 "[ . 1]" 1
343 1 23 CYS QB 1 27 TRP QB 5.000 . 7.000 2.261 1.752 2.780 0.048 8 0 "[ . 1]" 1
344 1 24 LYS H 1 27 TRP H 5.000 . 5.000 4.311 3.835 4.631 . 0 0 "[ . 1]" 1
345 1 24 LYS H 1 27 TRP QB 3.500 . 4.500 2.269 1.999 2.605 . 0 0 "[ . 1]" 1
346 1 25 GLY H 1 27 TRP H 5.000 . 5.000 4.237 3.831 4.629 . 0 0 "[ . 1]" 1
347 1 24 LYS HA 1 26 GLY H 6.000 . 6.000 4.545 4.326 5.073 . 0 0 "[ . 1]" 1
348 1 24 LYS HA 1 27 TRP H 6.000 . 6.000 4.935 4.345 5.393 . 0 0 "[ . 1]" 1
349 1 23 CYS QB 1 27 TRP H 5.000 . 6.000 4.184 3.893 4.497 . 0 0 "[ . 1]" 1
350 1 25 GLY QA 1 27 TRP H 5.000 . 6.000 3.597 3.430 3.820 . 0 0 "[ . 1]" 1
351 1 24 LYS QB 1 27 TRP HE1 3.500 . 4.500 3.501 3.123 3.915 . 0 0 "[ . 1]" 1
352 1 24 LYS QG 1 27 TRP HE1 5.000 . 6.000 4.519 3.707 5.185 . 0 0 "[ . 1]" 1
353 1 24 LYS QD 1 27 TRP HE1 5.000 . 6.000 3.725 2.783 4.809 . 0 0 "[ . 1]" 1
354 1 24 LYS QE 1 27 TRP HE1 5.000 . 6.000 3.812 2.532 5.203 . 0 0 "[ . 1]" 1
355 1 24 LYS H 1 27 TRP HD1 5.000 . 5.000 3.930 3.441 4.355 . 0 0 "[ . 1]" 1
356 1 24 LYS HA 1 27 TRP HD1 5.000 . 5.000 4.753 4.459 4.923 . 0 0 "[ . 1]" 1
357 1 25 GLY H 1 27 TRP HD1 5.000 . 5.000 4.457 3.953 4.837 . 0 0 "[ . 1]" 1
358 1 24 LYS QB 1 27 TRP HD1 3.500 . 4.500 2.013 1.941 2.096 . 0 0 "[ . 1]" 1
359 1 24 LYS QG 1 27 TRP HD1 5.000 . 6.000 3.901 3.491 4.074 . 0 0 "[ . 1]" 1
360 1 24 LYS QE 1 27 TRP HD1 5.000 . 6.000 3.943 2.437 5.101 . 0 0 "[ . 1]" 1
361 1 30 LYS H 1 32 ASN H 5.000 . 5.000 4.725 4.525 4.995 . 0 0 "[ . 1]" 1
362 1 30 LYS H 1 33 MET H 3.500 . 3.500 3.119 2.902 3.436 . 0 0 "[ . 1]" 1
363 1 31 PHE H 1 33 MET H 5.000 . 5.000 3.914 3.802 4.062 . 0 0 "[ . 1]" 1
364 1 30 LYS HA 1 32 ASN H 6.000 . 6.000 5.151 4.872 5.545 . 0 0 "[ . 1]" 1
365 1 30 LYS HA 1 33 MET H 5.000 . 5.000 4.827 4.593 5.060 0.060 8 0 "[ . 1]" 1
366 1 31 PHE HA 1 33 MET H 5.000 . 5.000 4.865 4.647 5.016 0.016 10 0 "[ . 1]" 1
367 1 31 PHE QB 1 33 MET H 5.000 . 6.000 4.276 4.106 4.460 . 0 0 "[ . 1]" 1
368 1 33 MET QG 1 35 VAL QG 5.000 . 8.400 3.590 2.165 4.839 . 0 0 "[ . 1]" 1
369 1 35 VAL QG 1 37 VAL H 6.000 . 8.400 4.676 4.193 4.985 . 0 0 "[ . 1]" 1
370 1 35 VAL QG 1 37 VAL HA 5.000 . 7.400 4.124 3.553 4.720 . 0 0 "[ . 1]" 1
371 1 2 PHE QD 1 18 CYS QB 6.000 . 9.400 4.598 2.591 5.725 . 0 0 "[ . 1]" 1
372 1 2 PHE QD 1 18 CYS HA 6.000 . 8.400 5.667 4.127 6.651 . 0 0 "[ . 1]" 1
373 1 2 PHE QE 1 16 LYS QE 6.000 . 9.400 5.969 2.953 7.525 . 0 0 "[ . 1]" 1
374 1 3 GLU H 1 19 LYS H 6.000 . 6.000 4.601 4.272 5.047 . 0 0 "[ . 1]" 1
375 1 3 GLU HA 1 18 CYS QB 5.000 . 6.000 3.170 2.464 3.792 . 0 0 "[ . 1]" 1
376 1 3 GLU HA 1 19 LYS QB 3.500 . 4.500 2.432 2.031 2.820 . 0 0 "[ . 1]" 1
377 1 3 GLU HA 1 19 LYS QG 5.000 . 6.000 4.365 3.938 4.951 . 0 0 "[ . 1]" 1
378 1 3 GLU HA 1 19 LYS QD 5.000 . 6.000 4.397 3.045 5.296 . 0 0 "[ . 1]" 1
379 1 4 CYS H 1 18 CYS QB 3.500 . 4.500 2.961 2.791 3.278 . 0 0 "[ . 1]" 1
380 1 4 CYS H 1 19 LYS H 5.000 . 5.000 3.453 2.913 3.921 . 0 0 "[ . 1]" 1
381 1 4 CYS H 1 19 LYS QB 5.000 . 6.000 3.757 3.355 4.189 . 0 0 "[ . 1]" 1
382 1 4 CYS H 1 20 LYS HA 5.000 . 5.000 4.095 3.570 5.003 0.003 3 0 "[ . 1]" 1
383 1 4 CYS H 1 21 LYS H 5.000 . 5.000 3.906 3.371 4.779 . 0 0 "[ . 1]" 1
384 1 4 CYS HA 1 13 GLU QB 5.000 . 6.000 3.786 3.072 4.685 . 0 0 "[ . 1]" 1
385 1 4 CYS HA 1 13 GLU QG 5.000 . 6.000 4.026 3.322 5.010 . 0 0 "[ . 1]" 1
386 1 4 CYS HA 1 18 CYS QB 2.700 . 3.700 2.799 2.391 3.075 . 0 0 "[ . 1]" 1
387 1 4 CYS HA 1 18 CYS HA 6.000 . 6.000 5.313 4.797 5.670 . 0 0 "[ . 1]" 1
388 1 4 CYS QB 1 13 GLU QB 5.000 . 7.000 3.883 3.217 4.484 . 0 0 "[ . 1]" 1
389 1 4 CYS QB 1 13 GLU QG 5.000 . 7.000 4.150 3.467 5.220 . 0 0 "[ . 1]" 1
390 1 4 CYS QB 1 18 CYS QB 5.000 . 7.000 3.206 2.407 3.874 . 0 0 "[ . 1]" 1
391 1 5 SER H 1 13 GLU QB 5.000 . 6.000 4.530 3.652 5.235 . 0 0 "[ . 1]" 1
392 1 5 SER H 1 13 GLU QG 5.000 . 6.000 3.750 2.817 4.642 . 0 0 "[ . 1]" 1
393 1 5 SER H 1 18 CYS QB 5.000 . 6.000 4.644 4.280 4.994 . 0 0 "[ . 1]" 1
394 1 5 SER HA 1 21 LYS QB 5.000 . 6.000 3.846 3.126 4.240 . 0 0 "[ . 1]" 1
395 1 5 SER HA 1 21 LYS QG 5.000 . 6.000 4.291 3.444 5.287 . 0 0 "[ . 1]" 1
396 1 5 SER HA 1 21 LYS QD 5.000 . 6.000 3.101 2.113 4.649 . 0 0 "[ . 1]" 1
397 1 6 PHE H 1 13 GLU QB 5.000 . 6.000 4.605 4.206 5.231 . 0 0 "[ . 1]" 1
398 1 6 PHE H 1 13 GLU QG 5.000 . 6.000 3.190 2.563 3.922 . 0 0 "[ . 1]" 1
399 1 6 PHE QD 1 13 GLU QB 5.000 . 8.400 5.246 4.473 6.059 . 0 0 "[ . 1]" 1
400 1 6 PHE QD 1 13 GLU QG 5.000 . 8.400 3.372 2.379 4.219 . 0 0 "[ . 1]" 1
401 1 6 PHE QE 1 13 GLU QB 6.000 . 9.400 6.831 6.162 7.624 . 0 0 "[ . 1]" 1
402 1 6 PHE QE 1 13 GLU QG 5.000 . 8.400 5.020 4.194 5.906 . 0 0 "[ . 1]" 1
403 1 6 PHE QE 1 13 GLU HA 6.000 . 8.400 6.928 6.257 7.528 . 0 0 "[ . 1]" 1
404 1 7 SER H 1 13 GLU QB 5.000 . 6.000 4.637 4.070 5.116 . 0 0 "[ . 1]" 1
405 1 7 SER H 1 13 GLU QG 5.000 . 6.000 3.654 2.787 5.090 . 0 0 "[ . 1]" 1
406 1 7 SER HA 1 32 ASN HA 5.000 . 5.000 3.060 2.514 3.591 . 0 0 "[ . 1]" 1
407 1 8 CYS H 1 32 ASN HA 3.500 . 3.500 2.785 2.061 3.258 . 0 0 "[ . 1]" 1
408 1 8 CYS HA 1 20 LYS HA 5.000 . 5.000 4.399 3.849 5.057 0.057 3 0 "[ . 1]" 1
409 1 8 CYS HA 1 20 LYS QB 6.000 . 7.000 5.041 4.087 5.947 . 0 0 "[ . 1]" 1
410 1 8 CYS HA 1 21 LYS QB 5.000 . 6.000 3.439 2.135 4.130 . 0 0 "[ . 1]" 1
411 1 8 CYS HA 1 21 LYS QG 6.000 . 7.000 4.905 2.003 5.800 . 0 0 "[ . 1]" 1
412 1 8 CYS QB 1 21 LYS QB 5.000 . 7.000 4.257 3.140 5.345 . 0 0 "[ . 1]" 1
413 1 8 CYS QB 1 21 LYS QG 6.000 . 8.000 5.190 3.458 6.064 . 0 0 "[ . 1]" 1
414 1 8 CYS QB 1 29 CYS QB 5.000 . 7.000 3.164 2.251 4.048 . 0 0 "[ . 1]" 1
415 1 9 GLU H 1 32 ASN HA 3.500 . 3.500 3.197 2.721 3.507 0.007 1 0 "[ . 1]" 1
416 1 9 GLU H 1 32 ASN H 6.000 . 6.000 5.491 5.075 5.932 . 0 0 "[ . 1]" 1
417 1 10 ILE H 1 32 ASN QD 5.000 . 6.000 3.782 2.574 4.684 . 0 0 "[ . 1]" 1
418 1 10 ILE H 1 32 ASN HA 5.000 . 5.000 4.061 3.336 5.017 0.017 8 0 "[ . 1]" 1
419 1 11 GLU QG 1 20 LYS QB 5.000 . 7.000 3.060 2.054 5.203 . 0 0 "[ . 1]" 1
420 1 11 GLU QG 1 20 LYS QG 5.000 . 7.000 2.932 1.793 4.051 0.007 7 0 "[ . 1]" 1
421 1 11 GLU QG 1 20 LYS QE 5.000 . 7.000 4.213 1.947 5.270 . 0 0 "[ . 1]" 1
422 1 4 CYS QB 1 11 GLU HA 5.000 . 6.000 3.781 3.071 4.326 . 0 0 "[ . 1]" 1
423 1 1 LEU QD 1 17 PRO HA 5.000 . 7.400 4.846 4.363 5.200 . 0 0 "[ . 1]" 1
424 1 1 LEU QD 1 17 PRO QB 5.000 . 8.400 3.212 2.481 4.088 . 0 0 "[ . 1]" 1
425 1 1 LEU QD 1 17 PRO QG 5.000 . 8.400 3.206 2.450 4.064 . 0 0 "[ . 1]" 1
426 1 1 LEU QD 1 17 PRO QD 5.000 . 8.400 4.453 3.590 5.266 . 0 0 "[ . 1]" 1
427 1 1 LEU QD 1 18 CYS H 5.000 . 7.400 4.280 3.446 4.898 . 0 0 "[ . 1]" 1
428 1 11 GLU QB 1 18 CYS H 5.000 . 6.000 3.949 2.906 4.863 . 0 0 "[ . 1]" 1
429 1 11 GLU QG 1 18 CYS H 5.000 . 6.000 4.864 4.331 5.187 . 0 0 "[ . 1]" 1
430 1 1 LEU QD 1 18 CYS HA 5.000 . 7.400 2.909 1.909 4.114 . 0 0 "[ . 1]" 1
431 1 3 GLU HA 1 19 LYS H 5.000 . 5.000 2.519 2.180 2.926 . 0 0 "[ . 1]" 1
432 1 1 LEU QD 1 19 LYS H 5.000 . 7.400 3.783 2.521 5.435 . 0 0 "[ . 1]" 1
433 1 1 LEU QD 1 19 LYS HA 5.000 . 7.400 4.201 3.102 5.430 . 0 0 "[ . 1]" 1
434 1 11 GLU QB 1 20 LYS H 5.000 . 6.000 4.565 3.247 5.357 . 0 0 "[ . 1]" 1
435 1 11 GLU QG 1 20 LYS H 5.000 . 6.000 3.038 2.274 5.133 . 0 0 "[ . 1]" 1
436 1 4 CYS QB 1 20 LYS HA 3.500 . 4.500 3.414 2.942 3.932 . 0 0 "[ . 1]" 1
437 1 11 GLU QG 1 20 LYS HA 5.000 . 6.000 3.301 2.565 4.684 . 0 0 "[ . 1]" 1
438 1 8 CYS HA 1 21 LYS H 3.500 . 3.500 3.204 2.801 3.495 . 0 0 "[ . 1]" 1
439 1 8 CYS QB 1 21 LYS H 5.000 . 6.000 4.889 4.576 5.365 . 0 0 "[ . 1]" 1
440 1 4 CYS QB 1 21 LYS H 5.000 . 6.000 3.347 2.767 4.155 . 0 0 "[ . 1]" 1
441 1 3 GLU HA 1 21 LYS HA 6.000 . 6.000 5.148 4.613 5.743 . 0 0 "[ . 1]" 1
442 1 3 GLU QB 1 21 LYS HA 5.000 . 6.000 4.260 3.080 5.081 . 0 0 "[ . 1]" 1
443 1 3 GLU QG 1 21 LYS HA 3.500 . 4.500 2.675 1.837 3.205 . 0 0 "[ . 1]" 1
444 1 3 GLU QG 1 22 LYS H 5.000 . 6.000 4.311 3.633 4.992 . 0 0 "[ . 1]" 1
445 1 23 CYS HA 1 34 CYS QB 5.000 . 6.000 4.695 4.261 4.979 . 0 0 "[ . 1]" 1
446 1 23 CYS QB 1 34 CYS QB 5.000 . 7.000 4.001 3.574 4.184 . 0 0 "[ . 1]" 1
447 1 24 LYS H 1 34 CYS QB 6.000 . 7.000 5.351 4.957 5.733 . 0 0 "[ . 1]" 1
448 1 27 TRP H 1 37 VAL H 5.000 . 5.000 4.577 4.353 4.753 . 0 0 "[ . 1]" 1
449 1 27 TRP H 1 37 VAL QG 5.000 . 7.400 4.163 3.545 4.789 . 0 0 "[ . 1]" 1
450 1 27 TRP HA 1 36 LYS HA 2.700 . 2.700 1.966 1.775 2.121 0.025 10 0 "[ . 1]" 1
451 1 27 TRP HA 1 36 LYS QB 5.000 . 6.000 4.140 3.978 4.322 . 0 0 "[ . 1]" 1
452 1 27 TRP HA 1 36 LYS QG 5.000 . 6.000 3.196 2.762 3.577 . 0 0 "[ . 1]" 1
453 1 27 TRP HA 1 37 VAL QG 5.000 . 7.400 3.703 2.864 4.132 . 0 0 "[ . 1]" 1
454 1 27 TRP HA 1 37 VAL HB 5.000 . 5.000 3.984 3.299 4.326 . 0 0 "[ . 1]" 1
455 1 27 TRP HE1 1 36 LYS HA 5.000 . 5.000 4.542 4.173 4.893 . 0 0 "[ . 1]" 1
456 1 27 TRP HE1 1 36 LYS QB 5.000 . 6.000 4.177 3.550 5.069 . 0 0 "[ . 1]" 1
457 1 27 TRP HE1 1 36 LYS QG 3.500 . 4.500 2.591 2.196 2.927 . 0 0 "[ . 1]" 1
458 1 27 TRP HE1 1 36 LYS QD 5.000 . 6.000 4.197 3.473 4.595 . 0 0 "[ . 1]" 1
459 1 27 TRP HE1 1 36 LYS QE 3.500 . 4.500 3.286 2.482 3.829 . 0 0 "[ . 1]" 1
460 1 27 TRP HD1 1 36 LYS HA 5.000 . 5.000 4.187 3.901 4.501 . 0 0 "[ . 1]" 1
461 1 27 TRP HD1 1 37 VAL H 6.000 . 6.000 5.102 4.570 5.582 . 0 0 "[ . 1]" 1
462 1 27 TRP HE3 1 34 CYS HA 5.000 . 5.000 4.093 3.708 4.339 . 0 0 "[ . 1]" 1
463 1 27 TRP HE3 1 34 CYS H 6.000 . 6.000 5.278 4.717 5.848 . 0 0 "[ . 1]" 1
464 1 27 TRP HE3 1 34 CYS QB 5.000 . 6.000 2.907 2.168 3.728 . 0 0 "[ . 1]" 1
465 1 27 TRP HE3 1 35 VAL H 5.000 . 5.000 3.512 3.190 3.823 . 0 0 "[ . 1]" 1
466 1 27 TRP HE3 1 35 VAL HA 5.000 . 5.000 3.267 2.886 3.654 . 0 0 "[ . 1]" 1
467 1 27 TRP HE3 1 35 VAL QG 5.000 . 7.400 4.242 4.023 4.456 . 0 0 "[ . 1]" 1
468 1 27 TRP HE3 1 36 LYS H 5.000 . 5.000 3.665 3.387 4.021 . 0 0 "[ . 1]" 1
469 1 27 TRP HE3 1 36 LYS HA 5.000 . 5.000 3.772 3.335 4.073 . 0 0 "[ . 1]" 1
470 1 27 TRP HE3 1 36 LYS QB 5.000 . 6.000 4.404 3.916 5.140 . 0 0 "[ . 1]" 1
471 1 27 TRP HE3 1 36 LYS QG 5.000 . 6.000 4.527 3.807 5.065 . 0 0 "[ . 1]" 1
472 1 27 TRP HZ3 1 36 LYS H 5.000 . 5.000 3.404 2.986 3.774 . 0 0 "[ . 1]" 1
473 1 27 TRP HZ3 1 35 VAL QG 5.000 . 7.400 3.808 3.379 4.047 . 0 0 "[ . 1]" 1
474 1 27 TRP HZ2 1 36 LYS QB 5.000 . 6.000 3.566 2.791 4.924 . 0 0 "[ . 1]" 1
475 1 27 TRP HZ2 1 36 LYS QG 5.000 . 6.000 3.142 2.864 3.859 . 0 0 "[ . 1]" 1
476 1 27 TRP HZ2 1 36 LYS QD 5.000 . 6.000 4.355 2.736 5.191 . 0 0 "[ . 1]" 1
477 1 27 TRP HZ2 1 36 LYS QE 5.000 . 6.000 4.435 3.337 5.336 . 0 0 "[ . 1]" 1
478 1 28 LYS H 1 34 CYS HA 6.000 . 6.000 4.869 4.590 5.234 . 0 0 "[ . 1]" 1
479 1 28 LYS H 1 35 VAL H 3.500 . 3.500 3.402 2.926 3.524 0.024 8 0 "[ . 1]" 1
480 1 28 LYS H 1 35 VAL HB 5.000 . 5.000 4.314 3.918 4.593 . 0 0 "[ . 1]" 1
481 1 28 LYS H 1 35 VAL QG 5.000 . 7.400 4.312 4.046 4.495 . 0 0 "[ . 1]" 1
482 1 28 LYS H 1 36 LYS HA 3.500 . 3.500 3.228 3.016 3.469 . 0 0 "[ . 1]" 1
483 1 28 LYS H 1 36 LYS H 5.000 . 5.000 4.705 4.517 4.871 . 0 0 "[ . 1]" 1
484 1 28 LYS H 1 37 VAL H 3.500 . 3.500 3.317 3.074 3.520 0.020 5 0 "[ . 1]" 1
485 1 28 LYS H 1 37 VAL QG 5.000 . 7.400 4.015 3.598 4.430 . 0 0 "[ . 1]" 1
486 1 23 CYS QB 1 28 LYS H 5.000 . 6.000 4.742 4.086 5.266 . 0 0 "[ . 1]" 1
487 1 23 CYS QB 1 28 LYS HA 5.000 . 6.000 4.373 3.501 5.057 . 0 0 "[ . 1]" 1
488 1 8 CYS QB 1 29 CYS HA 5.000 . 6.000 3.828 3.447 4.512 . 0 0 "[ . 1]" 1
489 1 29 CYS HA 1 34 CYS HA 2.700 . 3.700 2.312 2.050 2.594 . 0 0 "[ . 1]" 1
490 1 29 CYS HA 1 34 CYS QB 5.000 . 6.000 3.891 3.319 4.549 . 0 0 "[ . 1]" 1
491 1 29 CYS HA 1 35 VAL QG 5.000 . 7.400 4.860 3.361 5.292 . 0 0 "[ . 1]" 1
492 1 30 LYS H 1 35 VAL QG 5.000 . 7.400 4.254 3.522 4.771 . 0 0 "[ . 1]" 1
493 1 9 GLU QB 1 32 ASN H 5.000 . 6.000 4.833 4.465 5.352 . 0 0 "[ . 1]" 1
494 1 9 GLU QB 1 32 ASN HA 5.000 . 6.000 3.595 3.193 4.090 . 0 0 "[ . 1]" 1
495 1 10 ILE HB 1 32 ASN QD 5.000 . 6.000 3.044 2.258 4.073 . 0 0 "[ . 1]" 1
496 1 10 ILE QG 1 32 ASN QD 6.000 . 8.000 3.660 2.106 4.565 . 0 0 "[ . 1]" 1
497 1 10 ILE MG 1 32 ASN QD 6.000 . 8.000 3.972 2.953 5.176 . 0 0 "[ . 1]" 1
498 1 10 ILE MD 1 32 ASN QD 6.000 . 8.000 2.723 2.037 3.697 . 0 0 "[ . 1]" 1
499 1 6 PHE QB 1 33 MET HA 6.000 . 7.000 5.641 3.794 6.257 . 0 0 "[ . 1]" 1
500 1 6 PHE QD 1 33 MET HA 5.000 . 7.400 5.178 4.360 6.385 . 0 0 "[ . 1]" 1
501 1 6 PHE HA 1 33 MET HA 6.000 . 6.000 4.667 3.882 5.052 . 0 0 "[ . 1]" 1
502 1 7 SER HA 1 33 MET HA 6.000 . 6.000 4.596 3.435 5.469 . 0 0 "[ . 1]" 1
503 1 8 CYS QB 1 33 MET HA 6.000 . 7.000 4.253 3.293 5.371 . 0 0 "[ . 1]" 1
504 1 8 CYS QB 1 34 CYS HA 5.000 . 6.000 4.228 3.673 4.714 . 0 0 "[ . 1]" 1
505 1 23 CYS QB 1 34 CYS HA 5.000 . 6.000 4.730 4.139 5.018 . 0 0 "[ . 1]" 1
506 1 27 TRP QB 1 34 CYS HA 5.000 . 6.000 4.706 4.355 5.061 . 0 0 "[ . 1]" 1
507 1 28 LYS HA 1 34 CYS HA 6.000 . 6.000 5.535 5.297 5.797 . 0 0 "[ . 1]" 1
508 1 27 TRP QB 1 35 VAL H 5.000 . 6.000 4.374 3.949 4.676 . 0 0 "[ . 1]" 1
509 1 28 LYS QB 1 35 VAL H 5.000 . 6.000 3.795 3.357 4.566 . 0 0 "[ . 1]" 1
510 1 28 LYS QG 1 35 VAL H 6.000 . 7.000 5.173 4.398 6.062 . 0 0 "[ . 1]" 1
511 1 27 TRP HE1 1 36 LYS H 6.000 . 6.000 5.830 5.435 6.021 0.021 8 0 "[ . 1]" 1
512 1 27 TRP QB 1 36 LYS HA 5.000 . 6.000 3.692 3.427 3.812 . 0 0 "[ . 1]" 1
513 1 27 TRP HA 1 37 VAL H 3.500 . 3.500 2.550 2.056 2.884 . 0 0 "[ . 1]" 1
514 1 27 TRP QB 1 37 VAL H 5.000 . 6.000 4.684 4.223 4.988 . 0 0 "[ . 1]" 1
515 1 28 LYS QB 1 37 VAL HA 5.000 . 6.000 3.731 2.822 4.412 . 0 0 "[ . 1]" 1
516 1 28 LYS QB 1 37 VAL QG 5.000 . 8.400 2.957 2.129 3.596 . 0 0 "[ . 1]" 1
517 1 28 LYS QG 1 37 VAL QG 5.000 . 8.400 3.627 2.403 4.718 . 0 0 "[ . 1]" 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 9
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 4 CYS 0.000 0.000 . 0 "[ . 1]"
1 8 CYS 0.000 0.000 . 0 "[ . 1]"
1 18 CYS 0.000 0.000 . 0 "[ . 1]"
1 23 CYS 0.000 0.000 . 0 "[ . 1]"
1 29 CYS 0.000 0.000 . 0 "[ . 1]"
1 34 CYS 0.000 0.000 . 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 CYS SG 1 18 CYS SG 2.020 . 2.040 2.019 2.017 2.021 . 0 0 "[ . 1]" 2
2 1 4 CYS SG 1 18 CYS CB 2.990 2.490 3.490 3.029 3.022 3.036 . 0 0 "[ . 1]" 2
3 1 4 CYS CB 1 18 CYS SG 2.990 2.490 3.490 3.029 3.016 3.046 . 0 0 "[ . 1]" 2
4 1 8 CYS SG 1 29 CYS SG 2.020 . 2.040 2.021 2.019 2.022 . 0 0 "[ . 1]" 2
5 1 8 CYS SG 1 29 CYS CB 2.990 2.490 3.490 3.030 3.021 3.043 . 0 0 "[ . 1]" 2
6 1 8 CYS CB 1 29 CYS SG 2.990 2.490 3.490 3.028 3.020 3.044 . 0 0 "[ . 1]" 2
7 1 23 CYS SG 1 34 CYS SG 2.020 . 2.040 2.021 2.019 2.022 . 0 0 "[ . 1]" 2
8 1 23 CYS SG 1 34 CYS CB 2.990 2.490 3.490 3.029 3.023 3.038 . 0 0 "[ . 1]" 2
9 1 23 CYS CB 1 34 CYS SG 2.990 2.490 3.490 3.027 3.023 3.031 . 0 0 "[ . 1]" 2
stop_
save_
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