NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
423784 |
2ffw   |
6920 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ffw
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 313
_Distance_constraint_stats_list.Viol_count 123
_Distance_constraint_stats_list.Viol_total 90.507
_Distance_constraint_stats_list.Viol_max 0.272
_Distance_constraint_stats_list.Viol_rms 0.0129
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0017
_Distance_constraint_stats_list.Viol_average_violations_only 0.0566
_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 GLN 0.000 0.000 . 0 "[ . 1 ]"
1 2 LYS 0.000 0.000 . 0 "[ . 1 ]"
1 5 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 19 ALA 0.000 0.000 . 0 "[ . 1 ]"
1 20 PHE 0.000 0.000 . 0 "[ . 1 ]"
1 21 ASP 1.015 0.064 8 0 "[ . 1 ]"
1 22 ALA 0.000 0.000 . 0 "[ . 1 ]"
1 24 THR 0.000 0.000 . 0 "[ . 1 ]"
1 25 MET 0.000 0.000 . 0 "[ . 1 ]"
1 26 THR 0.000 0.000 . 0 "[ . 1 ]"
1 28 ALA 0.207 0.207 12 0 "[ . 1 ]"
1 29 GLU 0.207 0.207 12 0 "[ . 1 ]"
1 30 LYS 0.000 0.000 . 0 "[ . 1 ]"
1 31 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 32 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 33 CYS 0.000 0.000 . 0 "[ . 1 ]"
1 34 GLN 0.000 0.000 . 0 "[ . 1 ]"
1 35 PHE 0.000 0.000 . 0 "[ . 1 ]"
1 36 CYS 0.000 0.000 . 0 "[ . 1 ]"
1 37 ASP 1.318 0.068 2 0 "[ . 1 ]"
1 38 GLN 0.000 0.000 . 0 "[ . 1 ]"
1 39 ASP 0.000 0.000 . 0 "[ . 1 ]"
1 40 PRO 0.000 0.000 . 0 "[ . 1 ]"
1 41 ALA 0.000 0.000 . 0 "[ . 1 ]"
1 42 GLN 0.000 0.000 . 0 "[ . 1 ]"
1 43 ASP 0.002 0.002 2 0 "[ . 1 ]"
1 44 ALA 0.002 0.002 2 0 "[ . 1 ]"
1 45 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 46 LYS 0.000 0.000 . 0 "[ . 1 ]"
1 47 THR 0.000 0.000 . 0 "[ . 1 ]"
1 48 CYS 0.000 0.000 . 0 "[ . 1 ]"
1 49 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 50 THR 0.542 0.272 6 0 "[ . 1 ]"
1 51 CYS 0.000 0.000 . 0 "[ . 1 ]"
1 52 GLU 0.000 0.000 . 0 "[ . 1 ]"
1 53 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 54 SER 0.000 0.000 . 0 "[ . 1 ]"
1 55 TYR 0.000 0.000 . 0 "[ . 1 ]"
1 56 CYS 0.000 0.000 . 0 "[ . 1 ]"
1 57 ASP 0.184 0.092 11 0 "[ . 1 ]"
1 58 GLU 0.010 0.010 8 0 "[ . 1 ]"
1 59 CYS 0.991 0.120 4 0 "[ . 1 ]"
1 60 LEU 1.206 0.120 4 0 "[ . 1 ]"
1 61 LYS 0.445 0.071 9 0 "[ . 1 ]"
1 62 ALA 0.068 0.035 6 0 "[ . 1 ]"
1 63 THR 0.443 0.071 9 0 "[ . 1 ]"
1 64 HIS 0.000 0.000 . 0 "[ . 1 ]"
1 65 PRO 0.000 0.000 . 0 "[ . 1 ]"
1 66 ASN 0.978 0.186 6 0 "[ . 1 ]"
1 67 LYS 0.562 0.248 7 0 "[ . 1 ]"
1 68 LYS 0.571 0.248 7 0 "[ . 1 ]"
1 69 PRO 0.000 0.000 . 0 "[ . 1 ]"
1 70 PHE 0.191 0.117 11 0 "[ . 1 ]"
1 71 THR 0.000 0.000 . 0 "[ . 1 ]"
1 72 GLY 0.361 0.117 11 0 "[ . 1 ]"
1 73 HIS 0.244 0.068 13 0 "[ . 1 ]"
1 74 ARG 0.063 0.034 4 0 "[ . 1 ]"
1 75 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 76 ILE 0.000 0.000 . 0 "[ . 1 ]"
1 77 GLU 0.000 0.000 . 0 "[ . 1 ]"
1 78 PRO 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 1 GLN H1 1 1 GLN HA . . 5.000 2.534 2.276 2.799 . 0 0 "[ . 1 ]" 1
2 1 1 GLN H1 1 1 GLN QB . . 5.500 3.166 2.791 3.415 . 0 0 "[ . 1 ]" 1
3 1 1 GLN H1 1 1 GLN QG . . 5.500 3.503 2.218 4.214 . 0 0 "[ . 1 ]" 1
4 1 1 GLN HA 1 1 GLN QG . . 3.300 2.397 2.000 2.854 . 0 0 "[ . 1 ]" 1
5 1 1 GLN HA 1 2 LYS H . . 2.800 2.333 2.142 2.731 . 0 0 "[ . 1 ]" 1
6 1 1 GLN QB 1 2 LYS H . . 5.500 3.665 3.095 3.910 . 0 0 "[ . 1 ]" 1
7 1 1 GLN QG 1 2 LYS H . . 5.500 4.166 3.029 4.744 . 0 0 "[ . 1 ]" 1
8 1 5 VAL H 1 5 VAL MG2 . . 4.300 2.206 1.917 2.745 . 0 0 "[ . 1 ]" 1
9 1 20 PHE H 1 20 PHE QB . . 3.800 2.768 2.288 3.254 . 0 0 "[ . 1 ]" 1
10 1 19 ALA HA 1 20 PHE H . . 5.000 2.512 2.146 3.567 . 0 0 "[ . 1 ]" 1
11 1 19 ALA MB 1 20 PHE H . . 5.000 2.695 2.004 3.566 . 0 0 "[ . 1 ]" 1
12 1 19 ALA MB 1 20 PHE QB . . 6.500 4.299 3.448 4.766 . 0 0 "[ . 1 ]" 1
13 1 21 ASP HA 1 21 ASP HB2 . . 2.800 2.776 2.423 2.864 0.064 8 0 "[ . 1 ]" 1
14 1 21 ASP HA 1 21 ASP HB3 . . 2.800 2.744 2.329 2.851 0.051 7 0 "[ . 1 ]" 1
15 1 20 PHE HA 1 21 ASP H . . 3.800 2.554 2.157 3.560 . 0 0 "[ . 1 ]" 1
16 1 20 PHE QB 1 21 ASP H . . 5.500 3.102 1.986 3.907 . 0 0 "[ . 1 ]" 1
17 1 21 ASP HA 1 22 ALA H . . 5.000 2.470 2.139 3.554 . 0 0 "[ . 1 ]" 1
18 1 21 ASP QB 1 22 ALA H . . 5.500 2.753 2.011 3.735 . 0 0 "[ . 1 ]" 1
19 1 24 THR HA 1 25 MET H . . 3.300 2.270 2.149 2.598 . 0 0 "[ . 1 ]" 1
20 1 24 THR HB 1 25 MET H . . 5.000 3.389 2.390 4.157 . 0 0 "[ . 1 ]" 1
21 1 26 THR HA 1 26 THR HB . . 2.800 2.489 2.353 2.681 . 0 0 "[ . 1 ]" 1
22 1 29 GLU H 1 29 GLU QB . . 3.800 2.748 2.073 3.465 . 0 0 "[ . 1 ]" 1
23 1 29 GLU H 1 29 GLU QG . . 3.800 2.755 2.179 3.422 . 0 0 "[ . 1 ]" 1
24 1 29 GLU HA 1 29 GLU QG . . 3.300 2.600 2.174 2.933 . 0 0 "[ . 1 ]" 1
25 1 28 ALA HA 1 29 GLU H . . 3.300 2.644 2.146 3.507 0.207 12 0 "[ . 1 ]" 1
26 1 28 ALA MB 1 29 GLU H . . 4.300 3.058 2.169 3.628 . 0 0 "[ . 1 ]" 1
27 1 28 ALA MB 1 29 GLU HA . . 6.000 4.193 3.869 4.990 . 0 0 "[ . 1 ]" 1
28 1 30 LYS H 1 30 LYS HG3 . . 5.000 3.762 3.371 4.573 . 0 0 "[ . 1 ]" 1
29 1 30 LYS HA 1 30 LYS HG2 . . 2.800 2.560 2.248 2.782 . 0 0 "[ . 1 ]" 1
30 1 30 LYS HA 1 30 LYS HG3 . . 2.800 2.467 2.247 2.789 . 0 0 "[ . 1 ]" 1
31 1 29 GLU HA 1 30 LYS H . . 5.000 3.357 2.234 3.566 . 0 0 "[ . 1 ]" 1
32 1 29 GLU H 1 30 LYS H . . 5.000 3.006 2.024 4.619 . 0 0 "[ . 1 ]" 1
33 1 29 GLU QB 1 30 LYS H . . 3.800 2.194 1.904 3.134 . 0 0 "[ . 1 ]" 1
34 1 29 GLU QG 1 30 LYS H . . 3.800 3.355 2.854 3.582 . 0 0 "[ . 1 ]" 1
35 1 31 VAL H 1 31 VAL HB . . 2.800 2.598 2.503 2.793 . 0 0 "[ . 1 ]" 1
36 1 30 LYS HA 1 31 VAL H . . 2.800 2.504 2.290 2.671 . 0 0 "[ . 1 ]" 1
37 1 30 LYS H 1 31 VAL H . . 5.000 4.546 4.371 4.646 . 0 0 "[ . 1 ]" 1
38 1 30 LYS HB3 1 31 VAL H . . 5.000 2.558 2.203 3.099 . 0 0 "[ . 1 ]" 1
39 1 30 LYS HG2 1 31 VAL H . . 3.300 2.579 1.985 3.166 . 0 0 "[ . 1 ]" 1
40 1 32 LEU H 1 32 LEU HB2 . . 3.300 2.196 2.064 2.437 . 0 0 "[ . 1 ]" 1
41 1 32 LEU HA 1 32 LEU HG . . 2.800 2.465 2.304 2.796 . 0 0 "[ . 1 ]" 1
42 1 32 LEU HA 1 32 LEU MD2 . . 4.300 2.490 2.126 2.840 . 0 0 "[ . 1 ]" 1
43 1 31 VAL HA 1 32 LEU H . . 2.800 2.254 2.159 2.315 . 0 0 "[ . 1 ]" 1
44 1 31 VAL MG1 1 32 LEU H . . 4.300 3.096 2.019 3.481 . 0 0 "[ . 1 ]" 1
45 1 33 CYS H 1 33 CYS HB2 . . 2.800 2.533 2.386 2.657 . 0 0 "[ . 1 ]" 1
46 1 33 CYS H 1 33 CYS HB3 . . 2.800 2.522 2.474 2.613 . 0 0 "[ . 1 ]" 1
47 1 32 LEU HA 1 33 CYS H . . 2.800 2.326 2.237 2.460 . 0 0 "[ . 1 ]" 1
48 1 32 LEU H 1 33 CYS H . . 5.000 4.640 4.526 4.706 . 0 0 "[ . 1 ]" 1
49 1 32 LEU HB3 1 33 CYS H . . 5.000 3.092 2.545 3.503 . 0 0 "[ . 1 ]" 1
50 1 32 LEU HG 1 33 CYS H . . 5.000 4.243 4.002 4.648 . 0 0 "[ . 1 ]" 1
51 1 32 LEU MD2 1 33 CYS H . . 4.300 2.588 2.048 2.952 . 0 0 "[ . 1 ]" 1
52 1 34 GLN H 1 34 GLN QB . . 3.800 2.165 2.060 2.274 . 0 0 "[ . 1 ]" 1
53 1 34 GLN HA 1 34 GLN QG . . 3.300 2.213 2.072 2.380 . 0 0 "[ . 1 ]" 1
54 1 33 CYS HA 1 34 GLN H . . 3.300 2.144 2.143 2.147 . 0 0 "[ . 1 ]" 1
55 1 35 PHE H 1 35 PHE HB2 . . 3.300 2.230 2.103 2.505 . 0 0 "[ . 1 ]" 1
56 1 34 GLN HA 1 35 PHE H . . 5.000 3.497 3.470 3.542 . 0 0 "[ . 1 ]" 1
57 1 34 GLN H 1 35 PHE H . . 3.800 2.536 2.490 2.648 . 0 0 "[ . 1 ]" 1
58 1 34 GLN QB 1 35 PHE H . . 5.500 2.803 2.602 2.961 . 0 0 "[ . 1 ]" 1
59 1 34 GLN QG 1 35 PHE H . . 5.500 4.338 3.993 4.628 . 0 0 "[ . 1 ]" 1
60 1 36 CYS H 1 36 CYS HB2 . . 3.300 2.126 2.118 2.133 . 0 0 "[ . 1 ]" 1
61 1 36 CYS HA 1 36 CYS HB3 . . 2.800 2.737 2.729 2.751 . 0 0 "[ . 1 ]" 1
62 1 35 PHE H 1 36 CYS H . . 2.800 2.539 2.466 2.686 . 0 0 "[ . 1 ]" 1
63 1 35 PHE HA 1 36 CYS H . . 5.000 3.527 3.511 3.558 . 0 0 "[ . 1 ]" 1
64 1 35 PHE HB2 1 36 CYS H . . 5.000 3.818 3.645 4.061 . 0 0 "[ . 1 ]" 1
65 1 35 PHE QD 1 36 CYS H . . 7.300 4.611 3.983 4.790 . 0 0 "[ . 1 ]" 1
66 1 37 ASP H 1 37 ASP HB2 . . 3.300 2.779 2.721 2.846 . 0 0 "[ . 1 ]" 1
67 1 37 ASP HA 1 37 ASP HB2 . . 2.800 2.839 2.834 2.846 0.046 8 0 "[ . 1 ]" 1
68 1 37 ASP HA 1 37 ASP HB3 . . 2.800 2.863 2.857 2.868 0.068 2 0 "[ . 1 ]" 1
69 1 36 CYS HA 1 37 ASP H . . 2.800 2.360 2.355 2.369 . 0 0 "[ . 1 ]" 1
70 1 36 CYS QB 1 37 ASP H . . 3.300 2.678 2.674 2.681 . 0 0 "[ . 1 ]" 1
71 1 38 GLN H 1 38 GLN HB2 . . 2.800 2.174 2.147 2.297 . 0 0 "[ . 1 ]" 1
72 1 38 GLN HA 1 38 GLN HG2 . . 2.800 2.518 2.361 2.730 . 0 0 "[ . 1 ]" 1
73 1 38 GLN HA 1 38 GLN HG3 . . 2.800 2.632 2.396 2.782 . 0 0 "[ . 1 ]" 1
74 1 37 ASP H 1 38 GLN H . . 2.800 2.119 2.045 2.186 . 0 0 "[ . 1 ]" 1
75 1 37 ASP HA 1 38 GLN H . . 5.000 2.970 2.959 2.983 . 0 0 "[ . 1 ]" 1
76 1 37 ASP QB 1 38 GLN H . . 5.500 3.742 3.730 3.751 . 0 0 "[ . 1 ]" 1
77 1 36 CYS HB3 1 38 GLN H . . 5.000 2.702 2.617 2.815 . 0 0 "[ . 1 ]" 1
78 1 39 ASP H 1 39 ASP HB2 . . 3.300 3.121 3.086 3.194 . 0 0 "[ . 1 ]" 1
79 1 38 GLN H 1 39 ASP H . . 3.300 2.631 2.591 2.661 . 0 0 "[ . 1 ]" 1
80 1 38 GLN HA 1 39 ASP H . . 5.000 3.551 3.538 3.559 . 0 0 "[ . 1 ]" 1
81 1 38 GLN HB2 1 39 ASP H . . 5.000 2.718 2.561 2.839 . 0 0 "[ . 1 ]" 1
82 1 37 ASP H 1 39 ASP H . . 5.000 4.646 4.556 4.746 . 0 0 "[ . 1 ]" 1
83 1 39 ASP HA 1 40 PRO HA . . 3.300 1.924 1.922 1.925 . 0 0 "[ . 1 ]" 1
84 1 39 ASP H 1 40 PRO HA . . 5.000 3.367 3.359 3.377 . 0 0 "[ . 1 ]" 1
85 1 40 PRO HA 1 40 PRO HB3 . . 2.800 2.297 2.297 2.298 . 0 0 "[ . 1 ]" 1
86 1 40 PRO HA 1 41 ALA H . . 2.800 2.280 2.271 2.299 . 0 0 "[ . 1 ]" 1
87 1 40 PRO QB 1 41 ALA H . . 3.800 2.826 2.778 2.854 . 0 0 "[ . 1 ]" 1
88 1 39 ASP H 1 41 ALA H . . 5.000 3.232 3.198 3.292 . 0 0 "[ . 1 ]" 1
89 1 39 ASP HA 1 41 ALA H . . 3.300 3.173 3.142 3.229 . 0 0 "[ . 1 ]" 1
90 1 39 ASP H 1 41 ALA MB . . 6.000 3.163 3.053 3.284 . 0 0 "[ . 1 ]" 1
91 1 38 GLN H 1 41 ALA MB . . 6.000 3.109 3.045 3.256 . 0 0 "[ . 1 ]" 1
92 1 42 GLN H 1 42 GLN QB . . 3.800 2.237 2.108 2.386 . 0 0 "[ . 1 ]" 1
93 1 42 GLN HA 1 42 GLN HG2 . . 2.800 2.467 2.303 2.725 . 0 0 "[ . 1 ]" 1
94 1 42 GLN HA 1 42 GLN HG3 . . 2.800 2.664 2.468 2.770 . 0 0 "[ . 1 ]" 1
95 1 41 ALA MB 1 42 GLN H . . 4.300 2.280 1.984 2.630 . 0 0 "[ . 1 ]" 1
96 1 43 ASP H 1 43 ASP HB2 . . 2.800 2.428 2.124 2.765 . 0 0 "[ . 1 ]" 1
97 1 42 GLN HA 1 43 ASP H . . 2.800 2.238 2.161 2.460 . 0 0 "[ . 1 ]" 1
98 1 42 GLN QB 1 43 ASP H . . 5.500 3.372 2.775 3.633 . 0 0 "[ . 1 ]" 1
99 1 42 GLN QG 1 43 ASP H . . 3.300 2.471 2.095 2.621 . 0 0 "[ . 1 ]" 1
100 1 43 ASP HA 1 44 ALA H . . 2.800 2.182 2.151 2.259 . 0 0 "[ . 1 ]" 1
101 1 43 ASP HB3 1 44 ALA H . . 3.300 3.177 2.818 3.302 0.002 2 0 "[ . 1 ]" 1
102 1 43 ASP H 1 44 ALA H . . 5.000 4.580 4.494 4.636 . 0 0 "[ . 1 ]" 1
103 1 45 VAL H 1 45 VAL MG1 . . 3.800 2.935 2.660 3.072 . 0 0 "[ . 1 ]" 1
104 1 45 VAL H 1 45 VAL MG2 . . 3.800 2.100 1.921 2.286 . 0 0 "[ . 1 ]" 1
105 1 45 VAL HA 1 45 VAL HB . . 2.700 2.477 2.421 2.532 . 0 0 "[ . 1 ]" 1
106 1 44 ALA HA 1 45 VAL H . . 2.800 2.202 2.143 2.368 . 0 0 "[ . 1 ]" 1
107 1 44 ALA MB 1 45 VAL H . . 4.300 3.028 2.519 3.445 . 0 0 "[ . 1 ]" 1
108 1 46 LYS HA 1 46 LYS QG . . 3.800 2.564 2.052 3.376 . 0 0 "[ . 1 ]" 1
109 1 45 VAL HA 1 46 LYS H . . 5.000 3.061 2.984 3.211 . 0 0 "[ . 1 ]" 1
110 1 45 VAL H 1 46 LYS H . . 2.800 2.285 1.898 2.700 . 0 0 "[ . 1 ]" 1
111 1 45 VAL MG2 1 46 LYS H . . 6.000 3.284 2.873 3.507 . 0 0 "[ . 1 ]" 1
112 1 44 ALA HA 1 46 LYS H . . 5.000 3.676 3.411 4.013 . 0 0 "[ . 1 ]" 1
113 1 46 LYS H 1 47 THR H . . 5.000 4.274 3.918 4.420 . 0 0 "[ . 1 ]" 1
114 1 46 LYS HA 1 47 THR H . . 3.300 2.303 2.142 2.453 . 0 0 "[ . 1 ]" 1
115 1 46 LYS QB 1 47 THR H . . 4.300 2.816 2.312 3.524 . 0 0 "[ . 1 ]" 1
116 1 46 LYS QG 1 47 THR H . . 5.000 4.016 3.098 4.463 . 0 0 "[ . 1 ]" 1
117 1 48 CYS H 1 48 CYS HB2 . . 2.800 2.667 2.392 2.764 . 0 0 "[ . 1 ]" 1
118 1 48 CYS H 1 48 CYS HB3 . . 2.800 2.509 2.421 2.781 . 0 0 "[ . 1 ]" 1
119 1 47 THR HA 1 48 CYS H . . 3.300 2.236 2.218 2.255 . 0 0 "[ . 1 ]" 1
120 1 47 THR MG 1 48 CYS H . . 4.300 3.073 2.406 3.403 . 0 0 "[ . 1 ]" 1
121 1 49 VAL H 1 49 VAL MG2 . . 3.800 2.015 1.894 3.314 . 0 0 "[ . 1 ]" 1
122 1 49 VAL H 1 49 VAL MG1 . . 3.800 2.418 2.226 3.206 . 0 0 "[ . 1 ]" 1
123 1 48 CYS HA 1 49 VAL H . . 3.300 2.163 2.144 2.246 . 0 0 "[ . 1 ]" 1
124 1 48 CYS QB 1 49 VAL H . . 5.000 3.847 3.467 3.934 . 0 0 "[ . 1 ]" 1
125 1 50 THR H 1 50 THR HB . . 3.300 2.677 2.433 3.572 0.272 6 0 "[ . 1 ]" 1
126 1 49 VAL H 1 50 THR H . . 3.300 2.644 2.285 2.789 . 0 0 "[ . 1 ]" 1
127 1 49 VAL HA 1 50 THR H . . 5.000 3.529 3.491 3.542 . 0 0 "[ . 1 ]" 1
128 1 49 VAL MG1 1 50 THR H . . 6.000 3.825 2.426 3.964 . 0 0 "[ . 1 ]" 1
129 1 51 CYS H 1 51 CYS HB2 . . 3.300 2.324 2.285 2.472 . 0 0 "[ . 1 ]" 1
130 1 50 THR H 1 51 CYS H . . 2.800 2.671 2.531 2.730 . 0 0 "[ . 1 ]" 1
131 1 50 THR HA 1 51 CYS H . . 5.000 3.584 3.577 3.596 . 0 0 "[ . 1 ]" 1
132 1 50 THR MG 1 51 CYS H . . 4.300 3.327 2.119 3.573 . 0 0 "[ . 1 ]" 1
133 1 50 THR MG 1 51 CYS HA . . 6.000 3.728 3.374 5.255 . 0 0 "[ . 1 ]" 1
134 1 49 VAL H 1 51 CYS H . . 5.000 4.074 3.708 4.204 . 0 0 "[ . 1 ]" 1
135 1 52 GLU HA 1 52 GLU QG . . 3.300 2.371 2.053 2.869 . 0 0 "[ . 1 ]" 1
136 1 51 CYS H 1 52 GLU H . . 3.300 2.183 2.159 2.236 . 0 0 "[ . 1 ]" 1
137 1 50 THR H 1 52 GLU H . . 5.000 3.723 3.627 3.782 . 0 0 "[ . 1 ]" 1
138 1 50 THR HA 1 52 GLU H . . 5.000 4.049 3.990 4.121 . 0 0 "[ . 1 ]" 1
139 1 52 GLU H 1 53 VAL H . . 5.000 2.637 2.593 2.763 . 0 0 "[ . 1 ]" 1
140 1 52 GLU HA 1 53 VAL H . . 3.300 2.856 2.690 2.949 . 0 0 "[ . 1 ]" 1
141 1 52 GLU QB 1 53 VAL H . . 5.500 3.833 3.753 3.954 . 0 0 "[ . 1 ]" 1
142 1 52 GLU QG 1 53 VAL H . . 5.500 4.457 4.197 4.804 . 0 0 "[ . 1 ]" 1
143 1 51 CYS H 1 53 VAL H . . 5.000 3.919 3.834 4.151 . 0 0 "[ . 1 ]" 1
144 1 51 CYS HB2 1 53 VAL H . . 5.000 3.142 2.999 3.277 . 0 0 "[ . 1 ]" 1
145 1 51 CYS HB3 1 53 VAL H . . 5.000 3.646 3.425 4.231 . 0 0 "[ . 1 ]" 1
146 1 49 VAL HA 1 53 VAL H . . 5.000 4.406 4.251 4.632 . 0 0 "[ . 1 ]" 1
147 1 54 SER H 1 54 SER HB3 . . 3.300 2.761 2.343 3.296 . 0 0 "[ . 1 ]" 1
148 1 53 VAL HA 1 54 SER H . . 2.800 2.236 2.225 2.244 . 0 0 "[ . 1 ]" 1
149 1 53 VAL H 1 54 SER H . . 5.000 4.318 4.307 4.328 . 0 0 "[ . 1 ]" 1
150 1 53 VAL HB 1 54 SER H . . 5.000 3.934 3.902 3.993 . 0 0 "[ . 1 ]" 1
151 1 53 VAL MG1 1 54 SER H . . 3.800 2.210 2.183 2.242 . 0 0 "[ . 1 ]" 1
152 1 55 TYR H 1 55 TYR HB2 . . 3.300 2.714 2.668 2.737 . 0 0 "[ . 1 ]" 1
153 1 54 SER HA 1 55 TYR H . . 2.800 2.156 2.155 2.157 . 0 0 "[ . 1 ]" 1
154 1 54 SER QB 1 55 TYR H . . 5.500 3.305 3.144 3.731 . 0 0 "[ . 1 ]" 1
155 1 56 CYS H 1 57 ASP H . . 5.000 4.221 4.170 4.413 . 0 0 "[ . 1 ]" 1
156 1 57 ASP H 1 58 GLU H . . 3.300 2.756 2.728 2.875 . 0 0 "[ . 1 ]" 1
157 1 58 GLU H 1 59 CYS H . . 3.300 3.146 2.876 3.193 . 0 0 "[ . 1 ]" 1
158 1 59 CYS H 1 60 LEU H . . 2.800 2.832 2.527 2.920 0.120 4 0 "[ . 1 ]" 1
159 1 60 LEU H 1 61 LYS H . . 2.800 2.780 2.764 2.802 0.002 4 0 "[ . 1 ]" 1
160 1 61 LYS H 1 62 ALA H . . 2.800 2.578 2.539 2.636 . 0 0 "[ . 1 ]" 1
161 1 62 ALA H 1 63 THR H . . 2.800 2.555 2.516 2.622 . 0 0 "[ . 1 ]" 1
162 1 63 THR H 1 64 HIS H . . 3.300 2.662 2.628 2.686 . 0 0 "[ . 1 ]" 1
163 1 58 GLU H 1 60 LEU H . . 5.000 4.443 4.220 4.611 . 0 0 "[ . 1 ]" 1
164 1 59 CYS H 1 61 LYS H . . 5.000 3.947 3.632 4.013 . 0 0 "[ . 1 ]" 1
165 1 60 LEU H 1 62 ALA H . . 5.000 4.420 4.359 4.601 . 0 0 "[ . 1 ]" 1
166 1 61 LYS H 1 63 THR H . . 5.000 4.192 4.088 4.252 . 0 0 "[ . 1 ]" 1
167 1 62 ALA H 1 64 HIS H . . 5.000 3.937 3.905 4.092 . 0 0 "[ . 1 ]" 1
168 1 56 CYS H 1 59 CYS H . . 5.000 3.936 3.620 4.048 . 0 0 "[ . 1 ]" 1
169 1 57 ASP H 1 60 LEU H . . 5.000 4.565 4.456 4.692 . 0 0 "[ . 1 ]" 1
170 1 58 GLU H 1 61 LYS H . . 5.000 4.648 4.614 4.758 . 0 0 "[ . 1 ]" 1
171 1 59 CYS H 1 62 ALA H . . 5.000 4.924 4.842 5.035 0.035 6 0 "[ . 1 ]" 1
172 1 60 LEU H 1 63 THR H . . 5.000 4.820 4.795 4.854 . 0 0 "[ . 1 ]" 1
173 1 61 LYS H 1 64 HIS H . . 5.000 4.365 4.289 4.412 . 0 0 "[ . 1 ]" 1
174 1 56 CYS H 1 60 LEU H . . 5.000 3.564 3.437 3.630 . 0 0 "[ . 1 ]" 1
175 1 57 ASP HA 1 59 CYS H . . 5.000 4.892 4.099 5.092 0.092 11 0 "[ . 1 ]" 1
176 1 58 GLU HA 1 60 LEU H . . 5.000 4.786 4.696 5.010 0.010 8 0 "[ . 1 ]" 1
177 1 59 CYS HA 1 61 LYS H . . 5.000 3.946 3.854 4.018 . 0 0 "[ . 1 ]" 1
178 1 60 LEU HA 1 62 ALA H . . 5.000 4.413 4.352 4.667 . 0 0 "[ . 1 ]" 1
179 1 61 LYS HA 1 63 THR H . . 5.000 5.029 4.953 5.071 0.071 9 0 "[ . 1 ]" 1
180 1 62 ALA HA 1 64 HIS H . . 5.000 4.796 4.717 4.849 . 0 0 "[ . 1 ]" 1
181 1 58 GLU HA 1 61 LYS H . . 5.000 3.471 3.419 3.698 . 0 0 "[ . 1 ]" 1
182 1 59 CYS HA 1 62 ALA H . . 5.000 3.361 3.304 3.463 . 0 0 "[ . 1 ]" 1
183 1 60 LEU HA 1 63 THR H . . 5.000 3.738 3.652 3.826 . 0 0 "[ . 1 ]" 1
184 1 61 LYS HA 1 64 HIS H . . 5.000 4.214 4.165 4.241 . 0 0 "[ . 1 ]" 1
185 1 57 ASP HA 1 61 LYS H . . 5.000 4.246 4.014 4.279 . 0 0 "[ . 1 ]" 1
186 1 58 GLU HA 1 62 ALA H . . 5.000 4.603 4.427 4.866 . 0 0 "[ . 1 ]" 1
187 1 59 CYS HA 1 63 THR H . . 5.000 3.803 3.732 3.867 . 0 0 "[ . 1 ]" 1
188 1 57 ASP HA 1 60 LEU QB . . 3.800 2.432 2.188 2.563 . 0 0 "[ . 1 ]" 1
189 1 58 GLU HA 1 61 LYS QB . . 3.800 2.536 2.402 2.831 . 0 0 "[ . 1 ]" 1
190 1 59 CYS HA 1 62 ALA MB . . 4.800 3.103 2.866 3.245 . 0 0 "[ . 1 ]" 1
191 1 60 LEU HA 1 63 THR HB . . 3.300 2.904 2.751 2.986 . 0 0 "[ . 1 ]" 1
192 1 61 LYS HA 1 64 HIS QB . . 5.000 4.423 4.360 4.448 . 0 0 "[ . 1 ]" 1
193 1 56 CYS HA 1 56 CYS HB2 . . 2.800 2.417 2.397 2.429 . 0 0 "[ . 1 ]" 1
194 1 56 CYS HA 1 56 CYS HB3 . . 2.800 2.477 2.463 2.499 . 0 0 "[ . 1 ]" 1
195 1 55 TYR HA 1 56 CYS H . . 3.300 2.609 2.602 2.614 . 0 0 "[ . 1 ]" 1
196 1 55 TYR QB 1 56 CYS H . . 3.800 2.214 2.188 2.246 . 0 0 "[ . 1 ]" 1
197 1 55 TYR QD 1 56 CYS H . . 7.300 3.862 3.739 4.024 . 0 0 "[ . 1 ]" 1
198 1 57 ASP H 1 57 ASP QB . . 3.300 2.308 2.079 2.838 . 0 0 "[ . 1 ]" 1
199 1 56 CYS HA 1 57 ASP H . . 3.300 2.819 2.539 2.884 . 0 0 "[ . 1 ]" 1
200 1 58 GLU H 1 58 GLU QB . . 3.300 2.337 2.121 2.572 . 0 0 "[ . 1 ]" 1
201 1 58 GLU H 1 58 GLU QG . . 3.300 2.559 1.982 3.000 . 0 0 "[ . 1 ]" 1
202 1 58 GLU HA 1 58 GLU QG . . 3.300 2.432 2.045 3.242 . 0 0 "[ . 1 ]" 1
203 1 57 ASP HA 1 58 GLU H . . 5.000 3.569 3.563 3.571 . 0 0 "[ . 1 ]" 1
204 1 57 ASP QB 1 58 GLU H . . 3.800 2.341 2.012 3.053 . 0 0 "[ . 1 ]" 1
205 1 59 CYS H 1 59 CYS HB2 . . 2.800 2.388 2.189 2.523 . 0 0 "[ . 1 ]" 1
206 1 58 GLU HA 1 59 CYS H . . 5.000 3.643 3.572 3.650 . 0 0 "[ . 1 ]" 1
207 1 58 GLU QB 1 59 CYS H . . 3.800 2.402 2.209 3.497 . 0 0 "[ . 1 ]" 1
208 1 56 CYS QB 1 59 CYS H . . 5.500 4.200 3.985 4.237 . 0 0 "[ . 1 ]" 1
209 1 56 CYS H 1 59 CYS QB . . 5.500 2.442 2.088 2.572 . 0 0 "[ . 1 ]" 1
210 1 60 LEU H 1 60 LEU HB2 . . 3.300 2.484 2.409 2.545 . 0 0 "[ . 1 ]" 1
211 1 60 LEU H 1 60 LEU HB3 . . 3.300 2.534 2.473 2.614 . 0 0 "[ . 1 ]" 1
212 1 60 LEU HA 1 60 LEU HG . . 2.800 2.822 2.692 2.869 0.069 6 0 "[ . 1 ]" 1
213 1 60 LEU HA 1 60 LEU MD1 . . 4.300 2.623 2.338 3.090 . 0 0 "[ . 1 ]" 1
214 1 59 CYS QB 1 60 LEU H . . 5.500 2.357 2.324 2.410 . 0 0 "[ . 1 ]" 1
215 1 61 LYS H 1 61 LYS QB . . 3.300 2.140 2.064 2.218 . 0 0 "[ . 1 ]" 1
216 1 61 LYS HA 1 61 LYS HG2 . . 2.800 2.573 2.299 2.798 . 0 0 "[ . 1 ]" 1
217 1 61 LYS HA 1 61 LYS HG3 . . 2.800 2.580 2.379 2.747 . 0 0 "[ . 1 ]" 1
218 1 60 LEU HB3 1 61 LYS H . . 3.800 2.898 2.859 2.943 . 0 0 "[ . 1 ]" 1
219 1 60 LEU MD1 1 61 LYS H . . 6.000 4.913 4.853 4.976 . 0 0 "[ . 1 ]" 1
220 1 60 LEU MD2 1 61 LYS H . . 6.000 4.120 3.681 4.371 . 0 0 "[ . 1 ]" 1
221 1 61 LYS HA 1 62 ALA H . . 5.000 3.537 3.527 3.559 . 0 0 "[ . 1 ]" 1
222 1 61 LYS QB 1 62 ALA H . . 3.800 2.596 2.523 2.669 . 0 0 "[ . 1 ]" 1
223 1 61 LYS QG 1 62 ALA H . . 5.500 4.224 3.998 4.362 . 0 0 "[ . 1 ]" 1
224 1 63 THR H 1 63 THR HB . . 2.800 2.617 2.584 2.639 . 0 0 "[ . 1 ]" 1
225 1 62 ALA HA 1 63 THR H . . 5.000 3.564 3.561 3.567 . 0 0 "[ . 1 ]" 1
226 1 62 ALA MB 1 63 THR H . . 3.800 2.367 2.309 2.495 . 0 0 "[ . 1 ]" 1
227 1 64 HIS H 1 64 HIS HB2 . . 2.800 2.528 2.505 2.557 . 0 0 "[ . 1 ]" 1
228 1 64 HIS HB2 1 64 HIS HD2 . . 3.300 3.135 3.067 3.187 . 0 0 "[ . 1 ]" 1
229 1 64 HIS HB3 1 64 HIS HD2 . . 3.300 2.971 2.926 3.036 . 0 0 "[ . 1 ]" 1
230 1 63 THR HA 1 64 HIS H . . 5.000 3.554 3.552 3.559 . 0 0 "[ . 1 ]" 1
231 1 63 THR HB 1 64 HIS H . . 3.300 2.464 2.411 2.485 . 0 0 "[ . 1 ]" 1
232 1 63 THR MG 1 64 HIS H . . 4.300 3.528 3.483 3.569 . 0 0 "[ . 1 ]" 1
233 1 60 LEU MD1 1 64 HIS QB . . 6.000 2.325 2.116 2.759 . 0 0 "[ . 1 ]" 1
234 1 64 HIS HA 1 65 PRO QD . . 3.300 2.023 1.998 2.038 . 0 0 "[ . 1 ]" 1
235 1 64 HIS H 1 65 PRO QD . . 3.800 3.235 3.194 3.304 . 0 0 "[ . 1 ]" 1
236 1 64 HIS H 1 65 PRO HD3 . . 5.500 3.389 3.341 3.469 . 0 0 "[ . 1 ]" 1
237 1 66 ASN H 1 66 ASN QD . . 5.500 3.741 2.356 4.709 . 0 0 "[ . 1 ]" 1
238 1 66 ASN HA 1 66 ASN HB2 . . 2.800 2.735 2.369 2.986 0.186 6 0 "[ . 1 ]" 1
239 1 66 ASN HA 1 66 ASN HB3 . . 2.800 2.604 2.303 2.874 0.074 5 0 "[ . 1 ]" 1
240 1 65 PRO HA 1 66 ASN H . . 2.800 2.312 2.165 2.648 . 0 0 "[ . 1 ]" 1
241 1 65 PRO QB 1 66 ASN H . . 5.500 3.235 2.028 3.869 . 0 0 "[ . 1 ]" 1
242 1 65 PRO QG 1 66 ASN H . . 5.500 4.499 3.735 4.754 . 0 0 "[ . 1 ]" 1
243 1 67 LYS H 1 67 LYS QB . . 3.800 2.846 2.294 3.417 . 0 0 "[ . 1 ]" 1
244 1 67 LYS H 1 67 LYS QG . . 3.800 2.768 2.165 3.425 . 0 0 "[ . 1 ]" 1
245 1 67 LYS HA 1 67 LYS QG . . 3.800 2.883 2.126 3.370 . 0 0 "[ . 1 ]" 1
246 1 66 ASN HA 1 67 LYS H . . 2.800 2.423 2.145 2.715 . 0 0 "[ . 1 ]" 1
247 1 66 ASN H 1 67 LYS H . . 5.000 4.299 3.646 4.612 . 0 0 "[ . 1 ]" 1
248 1 66 ASN QB 1 67 LYS H . . 3.800 2.625 2.101 3.511 . 0 0 "[ . 1 ]" 1
249 1 67 LYS QB 1 68 LYS H . . 5.500 3.217 2.007 4.001 . 0 0 "[ . 1 ]" 1
250 1 67 LYS QG 1 68 LYS H . . 5.500 4.037 2.761 4.606 . 0 0 "[ . 1 ]" 1
251 1 67 LYS HA 1 68 LYS H . . 3.300 2.724 2.141 3.548 0.248 7 0 "[ . 1 ]" 1
252 1 68 LYS H 1 69 PRO HA . . 5.000 4.362 3.787 4.761 . 0 0 "[ . 1 ]" 1
253 1 68 LYS HA 1 69 PRO HA . . 3.300 2.249 1.881 2.533 . 0 0 "[ . 1 ]" 1
254 1 70 PHE H 1 71 THR H . . 3.300 2.712 2.177 3.254 . 0 0 "[ . 1 ]" 1
255 1 71 THR H 1 72 GLY H . . 3.300 2.817 1.868 3.262 . 0 0 "[ . 1 ]" 1
256 1 72 GLY H 1 73 HIS H . . 3.300 3.254 3.030 3.368 0.068 13 0 "[ . 1 ]" 1
257 1 73 HIS H 1 74 ARG H . . 5.000 4.466 4.395 4.561 . 0 0 "[ . 1 ]" 1
258 1 68 LYS H 1 70 PHE H . . 5.000 4.077 2.801 5.005 0.005 2 0 "[ . 1 ]" 1
259 1 70 PHE H 1 72 GLY H . . 5.000 4.367 2.531 5.045 0.045 9 0 "[ . 1 ]" 1
260 1 70 PHE HA 1 71 THR H . . 5.000 2.821 2.466 3.566 . 0 0 "[ . 1 ]" 1
261 1 71 THR HA 1 72 GLY H . . 5.000 2.995 2.725 3.502 . 0 0 "[ . 1 ]" 1
262 1 72 GLY QA 1 73 HIS H . . 5.500 2.311 2.158 2.640 . 0 0 "[ . 1 ]" 1
263 1 70 PHE HA 1 72 GLY H . . 5.000 3.809 3.047 5.117 0.117 11 0 "[ . 1 ]" 1
264 1 70 PHE H 1 70 PHE HB2 . . 3.300 2.890 2.493 3.303 0.003 9 0 "[ . 1 ]" 1
265 1 70 PHE H 1 70 PHE QD . . 5.600 3.868 3.159 4.471 . 0 0 "[ . 1 ]" 1
266 1 69 PRO HB2 1 70 PHE H . . 5.000 3.164 2.910 3.807 . 0 0 "[ . 1 ]" 1
267 1 69 PRO HB3 1 70 PHE H . . 5.000 4.023 3.895 4.415 . 0 0 "[ . 1 ]" 1
268 1 69 PRO QG 1 70 PHE H . . 5.500 2.355 1.919 4.656 . 0 0 "[ . 1 ]" 1
269 1 70 PHE H 1 71 THR MG . . 6.000 4.080 3.006 4.901 . 0 0 "[ . 1 ]" 1
270 1 71 THR H 1 71 THR MG . . 4.300 2.485 1.928 3.822 . 0 0 "[ . 1 ]" 1
271 1 71 THR HA 1 71 THR HB . . 2.800 2.444 2.329 2.748 . 0 0 "[ . 1 ]" 1
272 1 70 PHE QB 1 71 THR H . . 5.500 3.492 1.916 3.916 . 0 0 "[ . 1 ]" 1
273 1 70 PHE QD 1 71 THR H . . 7.300 4.406 3.178 4.945 . 0 0 "[ . 1 ]" 1
274 1 70 PHE QD 1 71 THR MG . . 8.300 5.000 2.829 5.767 . 0 0 "[ . 1 ]" 1
275 1 71 THR HB 1 72 GLY H . . 5.000 4.439 3.352 4.660 . 0 0 "[ . 1 ]" 1
276 1 71 THR MG 1 72 GLY H . . 6.000 3.833 2.393 4.292 . 0 0 "[ . 1 ]" 1
277 1 73 HIS H 1 73 HIS HB2 . . 3.300 2.278 2.084 2.476 . 0 0 "[ . 1 ]" 1
278 1 73 HIS HA 1 73 HIS HD2 . . 2.800 2.254 2.192 2.293 . 0 0 "[ . 1 ]" 1
279 1 74 ARG H 1 74 ARG HB2 . . 2.800 2.405 2.250 2.682 . 0 0 "[ . 1 ]" 1
280 1 74 ARG HA 1 74 ARG HG2 . . 3.300 2.822 2.348 3.243 . 0 0 "[ . 1 ]" 1
281 1 74 ARG HA 1 74 ARG HG3 . . 3.300 2.502 2.068 3.197 . 0 0 "[ . 1 ]" 1
282 1 73 HIS HA 1 74 ARG H . . 2.800 2.630 2.530 2.726 . 0 0 "[ . 1 ]" 1
283 1 73 HIS HB3 1 74 ARG H . . 3.300 2.325 2.204 2.454 . 0 0 "[ . 1 ]" 1
284 1 73 HIS HD2 1 74 ARG H . . 2.800 2.512 2.187 2.834 0.034 4 0 "[ . 1 ]" 1
285 1 75 LEU H 1 75 LEU HB2 . . 3.800 2.889 2.768 3.042 . 0 0 "[ . 1 ]" 1
286 1 75 LEU HA 1 75 LEU HG . . 2.800 2.193 2.123 2.255 . 0 0 "[ . 1 ]" 1
287 1 75 LEU HA 1 75 LEU MD1 . . 4.300 2.965 2.714 3.374 . 0 0 "[ . 1 ]" 1
288 1 75 LEU HA 1 75 LEU MD2 . . 4.300 3.529 3.192 3.652 . 0 0 "[ . 1 ]" 1
289 1 74 ARG HB3 1 75 LEU H . . 3.300 2.296 1.964 2.818 . 0 0 "[ . 1 ]" 1
290 1 74 ARG QG 1 75 LEU H . . 5.500 2.739 1.941 3.905 . 0 0 "[ . 1 ]" 1
291 1 74 ARG QD 1 75 LEU H . . 5.500 4.044 3.323 4.733 . 0 0 "[ . 1 ]" 1
292 1 74 ARG H 1 75 LEU H . . 5.000 4.447 4.372 4.526 . 0 0 "[ . 1 ]" 1
293 1 74 ARG HA 1 75 LEU H . . 2.800 2.636 2.466 2.724 . 0 0 "[ . 1 ]" 1
294 1 76 ILE H 1 76 ILE HB . . 2.800 2.593 2.457 2.642 . 0 0 "[ . 1 ]" 1
295 1 76 ILE H 1 76 ILE MD . . 4.300 2.878 1.889 3.195 . 0 0 "[ . 1 ]" 1
296 1 76 ILE H 1 76 ILE QG . . 3.800 2.128 1.944 2.999 . 0 0 "[ . 1 ]" 1
297 1 76 ILE HA 1 76 ILE MD . . 3.800 2.236 2.009 3.171 . 0 0 "[ . 1 ]" 1
298 1 75 LEU H 1 76 ILE H . . 5.000 4.332 4.330 4.335 . 0 0 "[ . 1 ]" 1
299 1 75 LEU HA 1 76 ILE H . . 3.300 2.712 2.708 2.716 . 0 0 "[ . 1 ]" 1
300 1 75 LEU HB3 1 76 ILE H . . 3.300 2.190 2.153 2.245 . 0 0 "[ . 1 ]" 1
301 1 75 LEU HG 1 76 ILE H . . 5.000 2.644 2.499 3.007 . 0 0 "[ . 1 ]" 1
302 1 75 LEU MD2 1 76 ILE H . . 6.000 2.360 1.984 2.766 . 0 0 "[ . 1 ]" 1
303 1 77 GLU H 1 77 GLU HB2 . . 3.300 2.363 2.143 3.299 . 0 0 "[ . 1 ]" 1
304 1 77 GLU H 1 77 GLU QG . . 3.300 2.896 2.723 3.041 . 0 0 "[ . 1 ]" 1
305 1 77 GLU HA 1 77 GLU QG . . 3.300 2.137 2.046 2.318 . 0 0 "[ . 1 ]" 1
306 1 76 ILE H 1 77 GLU H . . 5.000 4.546 4.484 4.628 . 0 0 "[ . 1 ]" 1
307 1 76 ILE HA 1 77 GLU H . . 2.800 2.160 2.140 2.242 . 0 0 "[ . 1 ]" 1
308 1 76 ILE MG 1 77 GLU H . . 4.300 2.463 2.164 2.809 . 0 0 "[ . 1 ]" 1
309 1 76 ILE MD 1 77 GLU H . . 6.000 3.792 3.466 4.918 . 0 0 "[ . 1 ]" 1
310 1 76 ILE MG 1 77 GLU HB2 . . 5.000 3.420 2.626 3.868 . 0 0 "[ . 1 ]" 1
311 1 78 PRO HA 1 78 PRO HB3 . . 2.800 2.298 2.296 2.299 . 0 0 "[ . 1 ]" 1
312 1 77 GLU HA 1 78 PRO QD . . 3.800 2.236 2.029 3.467 . 0 0 "[ . 1 ]" 1
313 1 77 GLU H 1 78 PRO QD . . 5.500 3.886 2.156 4.347 . 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 45
_Distance_constraint_stats_list.Viol_count 204
_Distance_constraint_stats_list.Viol_total 74.303
_Distance_constraint_stats_list.Viol_max 0.111
_Distance_constraint_stats_list.Viol_rms 0.0233
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0098
_Distance_constraint_stats_list.Viol_average_violations_only 0.0280
_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 31 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 33 CYS 0.307 0.024 11 0 "[ . 1 ]"
1 36 CYS 0.482 0.030 7 0 "[ . 1 ]"
1 42 GLN 0.000 0.000 . 0 "[ . 1 ]"
1 44 ALA 0.000 0.000 . 0 "[ . 1 ]"
1 46 LYS 0.001 0.001 11 0 "[ . 1 ]"
1 48 CYS 0.101 0.012 11 0 "[ . 1 ]"
1 51 CYS 1.377 0.087 13 0 "[ . 1 ]"
1 53 VAL 0.101 0.012 11 0 "[ . 1 ]"
1 55 TYR 0.001 0.001 11 0 "[ . 1 ]"
1 56 CYS 0.792 0.036 11 0 "[ . 1 ]"
1 57 ASP 0.000 0.000 . 0 "[ . 1 ]"
1 58 GLU 0.018 0.018 8 0 "[ . 1 ]"
1 59 CYS 0.598 0.049 8 0 "[ . 1 ]"
1 60 LEU 0.021 0.010 4 0 "[ . 1 ]"
1 61 LYS 0.000 0.000 . 0 "[ . 1 ]"
1 62 ALA 0.018 0.018 8 0 "[ . 1 ]"
1 63 THR 0.000 0.000 . 0 "[ . 1 ]"
1 64 HIS 1.106 0.088 3 0 "[ . 1 ]"
1 73 HIS 1.279 0.111 4 0 "[ . 1 ]"
2 1 ZN 1.465 0.049 8 0 "[ . 1 ]"
3 1 ZN 3.763 0.111 4 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 36 CYS CB 2 1 ZN ZN . . 3.500 3.502 3.500 3.509 0.009 11 0 "[ . 1 ]" 2
2 1 56 CYS CB 2 1 ZN ZN . . 3.500 3.529 3.524 3.536 0.036 11 0 "[ . 1 ]" 2
3 1 36 CYS SG 2 1 ZN ZN . . 2.350 2.378 2.373 2.380 0.030 7 0 "[ . 1 ]" 2
4 1 56 CYS SG 2 1 ZN ZN . . 2.350 2.360 2.355 2.363 0.013 3 0 "[ . 1 ]" 2
5 1 33 CYS SG 2 1 ZN ZN . . 2.350 2.303 2.302 2.304 . 0 0 "[ . 1 ]" 2
6 1 59 CYS SG 2 1 ZN ZN . . 2.350 2.394 2.391 2.399 0.049 8 0 "[ . 1 ]" 2
7 1 33 CYS SG 1 36 CYS SG . . 3.850 3.852 3.849 3.856 0.006 11 0 "[ . 1 ]" 2
8 1 33 CYS SG 1 56 CYS SG . . 3.850 3.869 3.866 3.874 0.024 11 0 "[ . 1 ]" 2
9 1 36 CYS SG 1 56 CYS SG . . 3.850 3.851 3.847 3.853 0.003 8 0 "[ . 1 ]" 2
10 1 33 CYS SG 1 59 CYS SG . . 3.850 3.838 3.823 3.843 . 0 0 "[ . 1 ]" 2
11 1 36 CYS SG 1 59 CYS SG . . 3.850 3.852 3.851 3.853 0.003 9 0 "[ . 1 ]" 2
12 1 56 CYS SG 1 59 CYS SG . . 3.850 3.841 3.835 3.843 . 0 0 "[ . 1 ]" 2
13 1 51 CYS CB 3 1 ZN ZN . . 3.500 3.524 3.515 3.546 0.046 4 0 "[ . 1 ]" 2
14 1 51 CYS SG 3 1 ZN ZN . . 2.350 2.432 2.421 2.437 0.087 13 0 "[ . 1 ]" 2
15 1 64 HIS NE2 3 1 ZN ZN . . 2.050 2.135 2.133 2.138 0.088 3 0 "[ . 1 ]" 2
16 1 73 HIS ND1 3 1 ZN ZN . . 2.050 2.148 2.143 2.161 0.111 4 0 "[ . 1 ]" 2
17 1 48 CYS SG 1 51 CYS SG . . 3.850 3.829 3.826 3.833 . 0 0 "[ . 1 ]" 2
18 1 48 CYS SG 1 64 HIS NE2 . . 3.850 3.820 3.815 3.825 . 0 0 "[ . 1 ]" 2
19 1 51 CYS SG 1 64 HIS NE2 . . 3.850 3.825 3.822 3.831 . 0 0 "[ . 1 ]" 2
20 1 48 CYS SG 1 73 HIS ND1 . . 3.850 3.809 3.802 3.813 . 0 0 "[ . 1 ]" 2
21 1 51 CYS SG 1 73 HIS ND1 . . 3.850 3.817 3.814 3.824 . 0 0 "[ . 1 ]" 2
22 1 56 CYS O 1 60 LEU H . . 2.500 2.359 1.789 2.510 0.010 4 0 "[ . 1 ]" 2
23 1 56 CYS O 1 60 LEU N . . 3.500 3.205 2.702 3.335 . 0 0 "[ . 1 ]" 2
24 1 57 ASP O 1 61 LYS H . . 2.500 1.940 1.853 2.012 . 0 0 "[ . 1 ]" 2
25 1 57 ASP O 1 61 LYS N . . 3.500 2.696 2.686 2.711 . 0 0 "[ . 1 ]" 2
26 1 58 GLU O 1 62 ALA H . . 2.500 2.304 2.117 2.518 0.018 8 0 "[ . 1 ]" 2
27 1 58 GLU O 1 62 ALA N . . 3.500 3.165 2.994 3.449 . 0 0 "[ . 1 ]" 2
28 1 59 CYS O 1 63 THR H . . 2.500 1.794 1.789 1.799 . 0 0 "[ . 1 ]" 2
29 1 59 CYS O 1 63 THR N . . 3.500 2.738 2.724 2.754 . 0 0 "[ . 1 ]" 2
30 1 60 LEU O 1 64 HIS H . . 2.500 2.007 1.934 2.043 . 0 0 "[ . 1 ]" 2
31 1 60 LEU O 1 64 HIS N . . 3.500 2.710 2.698 2.736 . 0 0 "[ . 1 ]" 2
32 1 46 LYS O 1 55 TYR H . . 2.500 2.203 1.844 2.493 . 0 0 "[ . 1 ]" 2
33 1 46 LYS O 1 55 TYR N . . 3.500 3.003 2.740 3.210 . 0 0 "[ . 1 ]" 2
34 1 48 CYS O 1 53 VAL H . . 2.500 2.506 2.500 2.512 0.012 11 0 "[ . 1 ]" 2
35 1 48 CYS O 1 53 VAL N . . 3.500 3.404 3.338 3.442 . 0 0 "[ . 1 ]" 2
36 1 48 CYS H 1 53 VAL O . . 2.500 2.436 2.055 2.505 0.005 13 0 "[ . 1 ]" 2
37 1 48 CYS N 1 53 VAL O . . 3.500 3.259 2.917 3.397 . 0 0 "[ . 1 ]" 2
38 1 46 LYS H 1 55 TYR O . . 2.500 2.265 2.138 2.501 0.001 11 0 "[ . 1 ]" 2
39 1 46 LYS N 1 55 TYR O . . 3.500 3.055 2.898 3.275 . 0 0 "[ . 1 ]" 2
40 1 31 VAL O 1 44 ALA H . . 2.500 2.180 1.849 2.455 . 0 0 "[ . 1 ]" 2
41 1 31 VAL O 1 44 ALA N . . 3.500 3.075 2.741 3.329 . 0 0 "[ . 1 ]" 2
42 1 33 CYS O 1 36 CYS H . . 2.500 2.502 2.500 2.505 0.005 11 0 "[ . 1 ]" 2
43 1 33 CYS O 1 36 CYS N . . 3.500 3.295 3.241 3.328 . 0 0 "[ . 1 ]" 2
44 1 33 CYS H 1 42 GLN O . . 2.500 2.240 1.812 2.464 . 0 0 "[ . 1 ]" 2
45 1 33 CYS N 1 42 GLN O . . 3.500 3.168 2.787 3.417 . 0 0 "[ . 1 ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 129
_Distance_constraint_stats_list.Viol_count 27
_Distance_constraint_stats_list.Viol_total 6.940
_Distance_constraint_stats_list.Viol_max 0.074
_Distance_constraint_stats_list.Viol_rms 0.0036
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0003
_Distance_constraint_stats_list.Viol_average_violations_only 0.0198
_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 31 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 32 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 33 CYS 0.028 0.009 8 0 "[ . 1 ]"
1 34 GLN 0.000 0.000 . 0 "[ . 1 ]"
1 35 PHE 0.000 0.000 . 0 "[ . 1 ]"
1 36 CYS 0.000 0.000 . 0 "[ . 1 ]"
1 37 ASP 0.000 0.000 . 0 "[ . 1 ]"
1 38 GLN 0.000 0.000 . 0 "[ . 1 ]"
1 41 ALA 0.000 0.000 . 0 "[ . 1 ]"
1 42 GLN 0.000 0.000 . 0 "[ . 1 ]"
1 43 ASP 0.000 0.000 . 0 "[ . 1 ]"
1 44 ALA 0.042 0.014 11 0 "[ . 1 ]"
1 45 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 46 LYS 0.347 0.074 2 0 "[ . 1 ]"
1 47 THR 0.000 0.000 2 0 "[ . 1 ]"
1 48 CYS 0.143 0.066 9 0 "[ . 1 ]"
1 49 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 50 THR 0.000 0.000 . 0 "[ . 1 ]"
1 51 CYS 0.121 0.066 9 0 "[ . 1 ]"
1 53 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 54 SER 0.347 0.074 2 0 "[ . 1 ]"
1 55 TYR 0.000 0.000 . 0 "[ . 1 ]"
1 56 CYS 0.014 0.014 11 0 "[ . 1 ]"
1 57 ASP 0.000 0.000 . 0 "[ . 1 ]"
1 58 GLU 0.000 0.000 . 0 "[ . 1 ]"
1 59 CYS 0.000 0.000 . 0 "[ . 1 ]"
1 60 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 63 THR 0.000 0.000 . 0 "[ . 1 ]"
1 64 HIS 0.002 0.002 13 0 "[ . 1 ]"
1 66 ASN 0.000 0.000 . 0 "[ . 1 ]"
1 67 LYS 0.000 0.000 . 0 "[ . 1 ]"
1 68 LYS 0.000 0.000 . 0 "[ . 1 ]"
1 70 PHE 0.000 0.000 . 0 "[ . 1 ]"
1 71 THR 0.000 0.000 . 0 "[ . 1 ]"
1 73 HIS 0.002 0.002 13 0 "[ . 1 ]"
1 75 LEU 0.007 0.005 4 0 "[ . 1 ]"
1 76 ILE 0.015 0.015 9 0 "[ . 1 ]"
1 77 GLU 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 31 VAL MG1 1 54 SER QB . . 4.800 2.265 1.893 2.734 . 0 0 "[ . 1 ]" 3
2 1 31 VAL MG2 1 54 SER QB . . 6.000 3.801 2.702 4.274 . 0 0 "[ . 1 ]" 3
3 1 31 VAL MG1 1 54 SER HA . . 6.000 4.369 4.029 4.685 . 0 0 "[ . 1 ]" 3
4 1 31 VAL MG1 1 44 ALA MB . . 5.300 2.359 1.868 2.680 . 0 0 "[ . 1 ]" 3
5 1 31 VAL MG1 1 47 THR MG . . 6.000 3.812 3.514 3.996 . 0 0 "[ . 1 ]" 3
6 1 31 VAL MG1 1 55 TYR H . . 6.000 4.889 4.670 5.039 . 0 0 "[ . 1 ]" 3
7 1 32 LEU HA 1 44 ALA H . . 5.000 2.721 2.375 3.237 . 0 0 "[ . 1 ]" 3
8 1 32 LEU HA 1 43 ASP HA . . 5.000 2.597 2.339 2.967 . 0 0 "[ . 1 ]" 3
9 1 33 CYS HB3 1 41 ALA MB . . 5.000 3.016 2.904 3.169 . 0 0 "[ . 1 ]" 3
10 1 33 CYS H 1 41 ALA MB . . 6.000 3.203 2.812 3.508 . 0 0 "[ . 1 ]" 3
11 1 33 CYS H 1 44 ALA H . . 3.300 3.250 2.925 3.309 0.009 8 0 "[ . 1 ]" 3
12 1 33 CYS HA 1 55 TYR HA . . 5.000 2.972 2.689 3.166 . 0 0 "[ . 1 ]" 3
13 1 33 CYS HA 1 53 VAL MG1 . . 6.000 5.011 4.977 5.047 . 0 0 "[ . 1 ]" 3
14 1 33 CYS QB 1 56 CYS H . . 5.500 3.198 2.979 3.335 . 0 0 "[ . 1 ]" 3
15 1 33 CYS QB 1 56 CYS QB . . 5.500 2.055 1.965 2.152 . 0 0 "[ . 1 ]" 3
16 1 33 CYS HA 1 56 CYS H . . 5.000 4.362 4.179 4.503 . 0 0 "[ . 1 ]" 3
17 1 33 CYS H 1 56 CYS QB . . 5.500 4.115 3.850 4.352 . 0 0 "[ . 1 ]" 3
18 1 34 GLN HE21 1 53 VAL MG1 . . 6.000 3.699 2.346 4.790 . 0 0 "[ . 1 ]" 3
19 1 34 GLN HE22 1 53 VAL MG1 . . 6.000 4.081 2.821 4.851 . 0 0 "[ . 1 ]" 3
20 1 34 GLN QB 1 53 VAL MG1 . . 4.800 2.684 2.606 2.827 . 0 0 "[ . 1 ]" 3
21 1 34 GLN H 1 53 VAL MG1 . . 6.000 3.839 3.772 3.948 . 0 0 "[ . 1 ]" 3
22 1 34 GLN H 1 55 TYR HA . . 5.000 3.681 3.459 3.908 . 0 0 "[ . 1 ]" 3
23 1 34 GLN H 1 55 TYR QE . . 7.300 4.678 4.027 5.798 . 0 0 "[ . 1 ]" 3
24 1 35 PHE H 1 53 VAL MG1 . . 6.000 4.060 3.777 4.242 . 0 0 "[ . 1 ]" 3
25 1 35 PHE QB 1 53 VAL MG1 . . 6.000 4.002 3.378 4.158 . 0 0 "[ . 1 ]" 3
26 1 35 PHE QB 1 55 TYR QD . . 7.300 2.069 1.906 2.394 . 0 0 "[ . 1 ]" 3
27 1 35 PHE H 1 55 TYR HA . . 5.000 3.910 3.785 4.016 . 0 0 "[ . 1 ]" 3
28 1 35 PHE H 1 55 TYR QD . . 7.300 2.668 2.478 3.456 . 0 0 "[ . 1 ]" 3
29 1 35 PHE QE 1 53 VAL MG1 . . 8.300 5.654 5.447 5.913 . 0 0 "[ . 1 ]" 3
30 1 36 CYS HB2 1 42 GLN H . . 5.000 2.987 2.734 3.238 . 0 0 "[ . 1 ]" 3
31 1 36 CYS HB3 1 42 GLN H . . 5.000 2.451 2.305 2.606 . 0 0 "[ . 1 ]" 3
32 1 36 CYS QB 1 41 ALA MB . . 4.500 1.871 1.840 1.959 . 0 0 "[ . 1 ]" 3
33 1 36 CYS H 1 41 ALA MB . . 6.000 3.746 3.559 3.948 . 0 0 "[ . 1 ]" 3
34 1 36 CYS H 1 59 CYS QB . . 5.500 4.924 4.838 5.014 . 0 0 "[ . 1 ]" 3
35 1 37 ASP H 1 41 ALA MB . . 6.000 3.866 3.741 4.068 . 0 0 "[ . 1 ]" 3
36 1 38 GLN H 1 42 GLN H . . 5.000 4.108 3.835 4.431 . 0 0 "[ . 1 ]" 3
37 1 33 CYS HB2 1 42 GLN H . . 5.000 4.631 4.259 4.980 . 0 0 "[ . 1 ]" 3
38 1 33 CYS HB3 1 42 GLN H . . 5.000 3.407 3.084 3.770 . 0 0 "[ . 1 ]" 3
39 1 33 CYS H 1 42 GLN H . . 5.000 4.320 4.007 4.661 . 0 0 "[ . 1 ]" 3
40 1 32 LEU MD2 1 41 ALA MB . . 5.300 2.135 1.832 2.894 . 0 0 "[ . 1 ]" 3
41 1 32 LEU MD2 1 43 ASP HA . . 4.300 2.948 2.245 3.436 . 0 0 "[ . 1 ]" 3
42 1 32 LEU MD1 1 43 ASP HA . . 6.000 5.005 4.924 5.055 . 0 0 "[ . 1 ]" 3
43 1 32 LEU HG 1 43 ASP HA . . 5.000 3.728 3.466 4.395 . 0 0 "[ . 1 ]" 3
44 1 44 ALA H 1 56 CYS HA . . 5.000 4.906 4.858 5.014 0.014 11 0 "[ . 1 ]" 3
45 1 33 CYS HA 1 44 ALA HA . . 5.000 4.469 4.049 4.923 . 0 0 "[ . 1 ]" 3
46 1 33 CYS HA 1 44 ALA MB . . 6.000 2.344 2.108 2.605 . 0 0 "[ . 1 ]" 3
47 1 44 ALA MB 1 54 SER QB . . 6.500 2.951 2.344 3.493 . 0 0 "[ . 1 ]" 3
48 1 44 ALA MB 1 55 TYR HA . . 6.000 2.818 2.595 3.163 . 0 0 "[ . 1 ]" 3
49 1 45 VAL H 1 56 CYS HA . . 5.000 2.053 1.944 2.332 . 0 0 "[ . 1 ]" 3
50 1 45 VAL H 1 57 ASP H . . 5.000 4.003 3.777 4.475 . 0 0 "[ . 1 ]" 3
51 1 45 VAL MG2 1 56 CYS HA . . 6.000 3.070 2.800 3.393 . 0 0 "[ . 1 ]" 3
52 1 46 LYS H 1 54 SER HA . . 5.000 5.027 5.005 5.074 0.074 2 0 "[ . 1 ]" 3
53 1 46 LYS H 1 55 TYR H . . 5.000 3.788 3.651 3.949 . 0 0 "[ . 1 ]" 3
54 1 46 LYS H 1 56 CYS QB . . 5.500 4.898 4.780 4.973 . 0 0 "[ . 1 ]" 3
55 1 46 LYS QB 1 60 LEU MD2 . . 6.500 3.173 2.661 3.534 . 0 0 "[ . 1 ]" 3
56 1 46 LYS QB 1 75 LEU MD2 . . 4.800 3.054 2.808 3.379 . 0 0 "[ . 1 ]" 3
57 1 46 LYS HA 1 75 LEU MD1 . . 6.000 3.779 3.005 4.755 . 0 0 "[ . 1 ]" 3
58 1 46 LYS H 1 56 CYS HA . . 5.000 3.311 3.178 3.515 . 0 0 "[ . 1 ]" 3
59 1 47 THR H 1 55 TYR H . . 5.000 4.529 4.326 4.927 . 0 0 "[ . 1 ]" 3
60 1 47 THR H 1 75 LEU HA . . 5.000 4.413 3.966 5.000 0.000 2 0 "[ . 1 ]" 3
61 1 47 THR H 1 75 LEU MD2 . . 6.000 2.489 1.955 3.025 . 0 0 "[ . 1 ]" 3
62 1 47 THR H 1 76 ILE MD . . 6.000 3.959 1.894 4.711 . 0 0 "[ . 1 ]" 3
63 1 47 THR HB 1 76 ILE MD . . 4.300 2.066 1.918 2.473 . 0 0 "[ . 1 ]" 3
64 1 47 THR H 1 76 ILE H . . 5.000 3.951 3.534 4.186 . 0 0 "[ . 1 ]" 3
65 1 47 THR HB 1 76 ILE H . . 5.000 3.929 3.576 4.377 . 0 0 "[ . 1 ]" 3
66 1 47 THR H 1 76 ILE QG . . 5.500 3.512 2.991 4.132 . 0 0 "[ . 1 ]" 3
67 1 47 THR MG 1 53 VAL H . . 6.000 3.741 2.931 4.298 . 0 0 "[ . 1 ]" 3
68 1 47 THR HA 1 55 TYR H . . 5.000 2.788 2.376 3.099 . 0 0 "[ . 1 ]" 3
69 1 48 CYS HB3 1 51 CYS HB2 . . 2.800 1.960 1.868 1.990 . 0 0 "[ . 1 ]" 3
70 1 48 CYS HB3 1 51 CYS HB3 . . 5.000 3.602 3.581 3.642 . 0 0 "[ . 1 ]" 3
71 1 48 CYS HB2 1 51 CYS HB2 . . 5.000 3.583 3.184 3.678 . 0 0 "[ . 1 ]" 3
72 1 48 CYS H 1 51 CYS HB2 . . 5.000 3.961 3.830 4.206 . 0 0 "[ . 1 ]" 3
73 1 48 CYS H 1 51 CYS H . . 5.000 4.819 4.736 5.066 0.066 9 0 "[ . 1 ]" 3
74 1 48 CYS H 1 53 VAL H . . 5.000 3.730 3.255 3.858 . 0 0 "[ . 1 ]" 3
75 1 48 CYS H 1 54 SER HA . . 5.000 3.328 3.001 3.521 . 0 0 "[ . 1 ]" 3
76 1 48 CYS HB2 1 55 TYR QD . . 7.300 3.791 3.589 4.026 . 0 0 "[ . 1 ]" 3
77 1 48 CYS HB3 1 55 TYR QD . . 7.300 3.790 3.372 4.772 . 0 0 "[ . 1 ]" 3
78 1 48 CYS H 1 55 TYR H . . 5.000 3.871 3.760 4.067 . 0 0 "[ . 1 ]" 3
79 1 48 CYS QB 1 60 LEU MD1 . . 6.000 3.653 3.477 4.048 . 0 0 "[ . 1 ]" 3
80 1 48 CYS HB2 1 60 LEU MD1 . . 6.000 3.767 3.586 4.152 . 0 0 "[ . 1 ]" 3
81 1 48 CYS HA 1 75 LEU H . . 5.000 4.683 4.395 4.943 . 0 0 "[ . 1 ]" 3
82 1 48 CYS H 1 75 LEU HA . . 5.000 4.784 4.637 5.005 0.005 4 0 "[ . 1 ]" 3
83 1 48 CYS HA 1 75 LEU HA . . 3.300 2.352 2.136 2.721 . 0 0 "[ . 1 ]" 3
84 1 48 CYS HA 1 75 LEU MD2 . . 6.000 4.748 4.045 5.051 . 0 0 "[ . 1 ]" 3
85 1 48 CYS HA 1 76 ILE H . . 5.000 4.542 4.186 5.015 0.015 9 0 "[ . 1 ]" 3
86 1 48 CYS HB2 1 75 LEU MD1 . . 6.000 3.712 3.214 4.789 . 0 0 "[ . 1 ]" 3
87 1 49 VAL MG1 1 75 LEU HA . . 6.000 3.652 2.930 4.830 . 0 0 "[ . 1 ]" 3
88 1 49 VAL MG1 1 75 LEU H . . 6.000 4.340 3.655 4.872 . 0 0 "[ . 1 ]" 3
89 1 49 VAL H 1 75 LEU H . . 5.000 4.410 4.014 4.709 . 0 0 "[ . 1 ]" 3
90 1 49 VAL H 1 75 LEU HA . . 3.800 2.880 2.294 3.501 . 0 0 "[ . 1 ]" 3
91 1 49 VAL MG1 1 77 GLU H . . 6.000 3.242 2.998 3.715 . 0 0 "[ . 1 ]" 3
92 1 49 VAL MG1 1 77 GLU HA . . 6.000 4.809 4.611 4.902 . 0 0 "[ . 1 ]" 3
93 1 55 TYR QB 1 60 LEU MD1 . . 5.500 3.220 3.120 3.332 . 0 0 "[ . 1 ]" 3
94 1 55 TYR QB 1 60 LEU MD2 . . 6.500 4.774 4.705 4.863 . 0 0 "[ . 1 ]" 3
95 1 55 TYR QB 1 60 LEU HB2 . . 5.500 3.044 2.848 3.167 . 0 0 "[ . 1 ]" 3
96 1 55 TYR HB2 1 60 LEU H . . 5.000 4.125 3.690 4.369 . 0 0 "[ . 1 ]" 3
97 1 55 TYR HB3 1 60 LEU H . . 5.000 3.477 3.250 3.571 . 0 0 "[ . 1 ]" 3
98 1 55 TYR QD 1 60 LEU HA . . 7.300 4.528 4.078 5.039 . 0 0 "[ . 1 ]" 3
99 1 55 TYR QE 1 60 LEU HA . . 7.300 6.030 5.672 6.385 . 0 0 "[ . 1 ]" 3
100 1 55 TYR QE 1 63 THR MG . . 6.600 3.857 3.251 4.193 . 0 0 "[ . 1 ]" 3
101 1 55 TYR QD 1 63 THR MG . . 8.300 4.337 3.992 4.594 . 0 0 "[ . 1 ]" 3
102 1 45 VAL MG2 1 57 ASP H . . 6.000 3.261 2.975 3.906 . 0 0 "[ . 1 ]" 3
103 1 45 VAL MG2 1 57 ASP HA . . 6.000 3.876 3.315 4.525 . 0 0 "[ . 1 ]" 3
104 1 56 CYS QB 1 58 GLU H . . 5.500 3.773 3.444 3.849 . 0 0 "[ . 1 ]" 3
105 1 60 LEU MD1 1 75 LEU MD1 . . 5.300 2.797 2.211 3.192 . 0 0 "[ . 1 ]" 3
106 1 60 LEU MD2 1 75 LEU MD1 . . 7.000 3.388 2.731 3.673 . 0 0 "[ . 1 ]" 3
107 1 60 LEU MD2 1 64 HIS QB . . 4.800 3.522 3.465 3.544 . 0 0 "[ . 1 ]" 3
108 1 64 HIS QB 1 70 PHE QD . . 8.800 5.743 4.445 6.847 . 0 0 "[ . 1 ]" 3
109 1 64 HIS HA 1 73 HIS HB2 . . 5.000 4.496 4.142 5.002 0.002 13 0 "[ . 1 ]" 3
110 1 60 LEU MD2 1 64 HIS HD2 . . 6.000 4.494 4.283 4.811 . 0 0 "[ . 1 ]" 3
111 1 66 ASN QB 1 71 THR MG . . 6.500 3.467 1.947 4.602 . 0 0 "[ . 1 ]" 3
112 1 67 LYS H 1 71 THR MG . . 6.000 3.761 2.635 4.857 . 0 0 "[ . 1 ]" 3
113 1 67 LYS HA 1 71 THR MG . . 6.000 3.827 1.959 5.008 . 0 0 "[ . 1 ]" 3
114 1 68 LYS H 1 71 THR H . . 5.000 3.259 1.890 4.706 . 0 0 "[ . 1 ]" 3
115 1 68 LYS H 1 71 THR MG . . 4.300 2.969 2.324 3.494 . 0 0 "[ . 1 ]" 3
116 1 73 HIS QB 1 75 LEU MD1 . . 6.500 4.038 3.699 4.401 . 0 0 "[ . 1 ]" 3
117 1 64 HIS HD2 1 73 HIS QB . . 5.500 2.519 2.382 2.696 . 0 0 "[ . 1 ]" 3
118 1 64 HIS HB3 1 73 HIS H . . 5.000 3.665 3.075 4.172 . 0 0 "[ . 1 ]" 3
119 1 50 THR MG 1 73 HIS HE1 . . 6.000 3.795 3.101 4.951 . 0 0 "[ . 1 ]" 3
120 1 64 HIS HD2 1 73 HIS HB2 . . 3.300 2.838 2.525 3.280 . 0 0 "[ . 1 ]" 3
121 1 64 HIS HD2 1 73 HIS HB3 . . 3.300 2.878 2.633 3.198 . 0 0 "[ . 1 ]" 3
122 1 70 PHE QD 1 75 LEU MD2 . . 7.300 4.905 3.721 5.489 . 0 0 "[ . 1 ]" 3
123 1 60 LEU MD1 1 75 LEU HG . . 6.000 4.688 3.904 4.962 . 0 0 "[ . 1 ]" 3
124 1 35 PHE H 1 55 TYR QB . . 5.500 4.761 4.734 4.811 . 0 0 "[ . 1 ]" 3
125 1 32 LEU MD2 1 41 ALA H . . 6.000 2.787 2.312 3.927 . 0 0 "[ . 1 ]" 3
126 1 44 ALA HA 1 56 CYS HA . . 3.300 2.027 1.985 2.273 . 0 0 "[ . 1 ]" 3
127 1 44 ALA HA 1 56 CYS HB3 . . 5.000 2.288 2.085 2.659 . 0 0 "[ . 1 ]" 3
128 1 44 ALA MB 1 56 CYS HA . . 6.000 2.943 2.554 3.260 . 0 0 "[ . 1 ]" 3
129 1 35 PHE QD 1 53 VAL MG1 . . 8.300 4.236 3.940 4.445 . 0 0 "[ . 1 ]" 3
stop_
save_
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