NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
650300 |
6saa   |
34417 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6saa
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 77
_Distance_constraint_stats_list.Viol_count 50
_Distance_constraint_stats_list.Viol_total 38.929
_Distance_constraint_stats_list.Viol_max 0.231
_Distance_constraint_stats_list.Viol_rms 0.0235
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0051
_Distance_constraint_stats_list.Viol_average_violations_only 0.0779
_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 ARG 0.007 0.007 6 0 "[ . 1]"
1 2 CYS 0.000 0.000 . 0 "[ . 1]"
1 3 LEU 1.077 0.158 3 0 "[ . 1]"
1 4 HIS 0.000 0.000 . 0 "[ . 1]"
1 5 ALA 1.077 0.158 3 0 "[ . 1]"
1 6 GLY 0.000 0.000 . 0 "[ . 1]"
1 7 ALA 0.000 0.000 . 0 "[ . 1]"
1 8 ALA 1.015 0.160 2 0 "[ . 1]"
1 9 CYS 0.125 0.125 3 0 "[ . 1]"
1 10 SER 0.208 0.098 5 0 "[ . 1]"
1 11 GLY 0.333 0.125 3 0 "[ . 1]"
1 12 PRO 0.000 0.000 . 0 "[ . 1]"
1 13 ILE 0.570 0.148 3 0 "[ . 1]"
1 14 GLN 0.000 0.000 . 0 "[ . 1]"
1 15 LYS 0.570 0.148 3 0 "[ . 1]"
1 16 ILE 0.007 0.007 6 0 "[ . 1]"
1 17 PRO 0.000 0.000 . 0 "[ . 1]"
1 18 CYS 0.000 0.000 . 0 "[ . 1]"
1 19 CYS 0.000 0.000 . 0 "[ . 1]"
1 20 GLY 0.000 0.000 . 0 "[ . 1]"
1 21 THR 0.000 0.000 . 0 "[ . 1]"
1 22 CYS 0.000 0.000 . 0 "[ . 1]"
1 24 ARG 0.309 0.093 1 0 "[ . 1]"
1 25 ARG 1.597 0.231 5 0 "[ . 1]"
1 26 LYS 0.155 0.093 2 0 "[ . 1]"
1 27 CYS 1.077 0.158 3 0 "[ . 1]"
1 28 THR 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 24 ARG H 1 24 ARG QB 2.848 . 3.862 3.085 2.857 3.411 . 0 0 "[ . 1]" 1
2 1 21 THR HB 1 28 THR H 2.869 . 3.898 3.148 3.095 3.185 . 0 0 "[ . 1]" 1
3 1 10 SER H 1 10 SER QB 2.702 . 3.615 3.360 3.032 3.457 . 0 0 "[ . 1]" 1
4 1 24 ARG H 1 24 ARG QD 3.480 . 4.993 4.815 4.349 5.086 0.093 1 0 "[ . 1]" 1
5 1 3 LEU HB2 1 19 CYS H 2.635 . 3.503 3.341 3.310 3.390 . 0 0 "[ . 1]" 1
6 1 17 PRO QB 1 18 CYS H 2.840 . 3.848 3.366 3.299 3.413 . 0 0 "[ . 1]" 1
7 1 25 ARG H 1 25 ARG QB 3.087 . 4.278 3.185 2.844 3.273 . 0 0 "[ . 1]" 1
8 1 9 CYS H 1 25 ARG QB 3.454 . 4.946 3.633 3.387 3.824 . 0 0 "[ . 1]" 1
9 1 3 LEU HG 1 19 CYS H 3.488 . 5.009 4.823 4.770 4.847 . 0 0 "[ . 1]" 1
10 1 24 ARG H 1 24 ARG QG 2.549 . 3.361 3.016 2.631 3.342 . 0 0 "[ . 1]" 1
11 1 3 LEU H 1 3 LEU MD1 2.807 . 3.792 2.932 2.850 3.037 . 0 0 "[ . 1]" 1
12 1 25 ARG H 1 25 ARG QD 3.510 . 5.050 4.544 2.308 5.052 0.002 4 0 "[ . 1]" 1
13 1 9 CYS H 1 9 CYS QB 2.889 . 3.932 3.024 2.704 3.097 . 0 0 "[ . 1]" 1
14 1 24 ARG QD 1 24 ARG HE 2.563 . 3.384 2.471 2.392 2.493 . 0 0 "[ . 1]" 1
15 1 24 ARG QB 1 24 ARG HE 3.506 . 5.042 2.826 1.979 3.947 . 0 0 "[ . 1]" 1
16 1 3 LEU HB3 1 7 ALA H 3.051 . 4.215 3.980 3.952 4.005 . 0 0 "[ . 1]" 1
17 1 1 ARG HE 1 1 ARG QG 3.620 . 5.258 2.482 2.246 3.169 . 0 0 "[ . 1]" 1
18 1 25 ARG HE 1 25 ARG QG 3.317 . 4.692 2.457 2.233 2.911 . 0 0 "[ . 1]" 1
19 1 24 ARG HE 1 24 ARG QG 3.718 . 5.446 2.435 2.262 2.759 . 0 0 "[ . 1]" 1
20 1 15 LYS H 1 15 LYS QB 2.276 . 2.923 2.643 2.332 2.914 . 0 0 "[ . 1]" 1
21 1 24 ARG QB 1 25 ARG H 3.106 . 4.312 3.968 3.867 4.076 . 0 0 "[ . 1]" 1
22 1 7 ALA MB 1 10 SER H 3.867 . 5.737 5.667 5.467 5.714 . 0 0 "[ . 1]" 1
23 1 1 ARG QG 1 2 CYS H 3.085 . 4.275 3.097 2.548 3.577 . 0 0 "[ . 1]" 1
24 1 16 ILE H 1 16 ILE MD 3.189 . 4.460 3.784 3.779 3.787 . 0 0 "[ . 1]" 1
25 1 21 THR HB 1 22 CYS HA 4.089 . 6.179 4.147 4.035 4.214 . 0 0 "[ . 1]" 1
26 1 10 SER HA 1 10 SER QB 2.507 . 3.293 2.349 2.311 2.443 . 0 0 "[ . 1]" 1
27 1 10 SER QB 1 11 GLY HA2 3.050 . 4.213 4.227 4.170 4.311 0.098 5 0 "[ . 1]" 1
28 1 5 ALA HA 1 6 GLY HA3 3.468 . 4.972 3.472 3.455 3.482 . 0 0 "[ . 1]" 1
29 1 12 PRO HA 1 12 PRO QG 3.155 . 4.399 2.979 2.808 3.501 . 0 0 "[ . 1]" 1
30 1 3 LEU HB3 1 4 HIS HA 3.217 . 4.511 3.994 3.960 4.013 . 0 0 "[ . 1]" 1
31 1 15 LYS HA 1 15 LYS QD 3.257 . 4.583 3.821 2.087 4.552 . 0 0 "[ . 1]" 1
32 1 1 ARG HA 1 1 ARG QG 3.232 . 4.537 2.765 2.440 3.356 . 0 0 "[ . 1]" 1
33 1 17 PRO QB 1 17 PRO HD2 3.456 . 4.949 3.521 3.517 3.524 . 0 0 "[ . 1]" 1
34 1 24 ARG HA 1 24 ARG QB 2.547 . 3.358 2.230 2.150 2.357 . 0 0 "[ . 1]" 1
35 1 25 ARG HA 1 25 ARG QG 2.580 . 3.412 2.353 2.171 3.330 . 0 0 "[ . 1]" 1
36 1 5 ALA HA 1 7 ALA MB 3.473 . 4.981 4.387 4.297 4.456 . 0 0 "[ . 1]" 1
37 1 1 ARG HB3 1 1 ARG QD 3.292 . 4.646 2.551 2.308 2.933 . 0 0 "[ . 1]" 1
38 1 24 ARG QB 1 24 ARG QD 2.644 . 3.518 2.242 2.082 2.527 . 0 0 "[ . 1]" 1
39 1 24 ARG QB 1 26 LYS QE 3.327 . 4.710 4.120 3.073 4.495 . 0 0 "[ . 1]" 1
40 1 26 LYS QD 1 26 LYS QE 3.246 . 3.694 2.027 1.990 2.091 . 0 0 "[ . 1]" 1
41 1 15 LYS QD 1 15 LYS QE 2.776 . 3.739 2.072 2.003 2.092 . 0 0 "[ . 1]" 1
42 1 24 ARG QD 1 26 LYS QD 2.485 . 3.257 2.958 2.015 3.304 0.047 2 0 "[ . 1]" 1
43 1 1 ARG QD 1 16 ILE MD 4.143 . 6.289 3.700 2.874 4.694 . 0 0 "[ . 1]" 1
44 1 17 PRO QB 1 17 PRO HG3 1.855 . 2.285 2.184 2.181 2.186 . 0 0 "[ . 1]" 1
45 1 24 ARG QB 1 26 LYS QD 3.209 . 4.496 3.333 2.492 3.966 . 0 0 "[ . 1]" 1
46 1 1 ARG HB2 1 1 ARG QG 2.099 . 2.650 2.334 2.284 2.399 . 0 0 "[ . 1]" 1
47 1 15 LYS QD 1 15 LYS HG2 1.939 . 2.409 2.297 2.172 2.377 . 0 0 "[ . 1]" 1
48 1 15 LYS QD 1 15 LYS HG3 2.170 . 2.759 2.320 2.174 2.381 . 0 0 "[ . 1]" 1
49 1 13 ILE HB 1 13 ILE MD 1.993 . 2.490 2.004 1.994 2.017 . 0 0 "[ . 1]" 1
50 1 1 ARG QG 1 16 ILE MG 2.877 . 3.912 2.953 2.359 3.919 0.007 6 0 "[ . 1]" 1
51 1 1 ARG QG 1 16 ILE MD 3.499 . 5.030 4.227 3.698 4.973 . 0 0 "[ . 1]" 1
52 1 3 LEU MD1 1 3 LEU HG 1.898 . 2.348 1.987 1.968 2.008 . 0 0 "[ . 1]" 1
53 1 10 SER HA 1 18 CYS HB3 5.496 . 9.272 7.817 7.723 7.952 . 0 0 "[ . 1]" 1
54 1 6 GLY HA2 1 7 ALA HA 3.991 . 5.982 4.252 4.220 4.274 . 0 0 "[ . 1]" 1
55 1 25 ARG QB 1 25 ARG QD 2.821 . 3.816 2.210 2.115 2.328 . 0 0 "[ . 1]" 1
56 1 5 ALA H 1 7 ALA H 3.221 . 4.518 4.260 4.213 4.292 . 0 0 "[ . 1]" 1
57 1 14 GLN H 1 15 LYS H 3.482 . 4.997 3.437 3.257 3.529 . 0 0 "[ . 1]" 1
58 1 25 ARG QB 1 26 LYS H 2.896 . 3.944 3.789 3.707 4.037 0.093 2 0 "[ . 1]" 1
59 1 15 LYS H 1 15 LYS QD 3.769 . 5.544 3.936 3.593 4.593 . 0 0 "[ . 1]" 1
60 1 24 ARG HA 1 25 ARG QB 3.322 . 4.702 4.015 3.927 4.324 . 0 0 "[ . 1]" 1
61 1 13 ILE HG12 1 15 LYS QB 3.260 . 4.588 4.641 4.547 4.736 0.148 3 0 "[ . 1]" 1
62 1 10 SER QB 1 25 ARG QG 3.702 . 5.415 3.893 3.459 5.364 . 0 0 "[ . 1]" 1
63 1 9 CYS QB 1 26 LYS H 3.932 . 5.864 4.972 3.904 5.282 . 0 0 "[ . 1]" 1
64 1 3 LEU H 1 27 CYS HB3 3.504 . 5.039 4.422 4.359 4.498 . 0 0 "[ . 1]" 1
65 1 25 ARG H 1 25 ARG QG 2.412 . 3.140 3.138 2.994 3.371 0.231 5 0 "[ . 1]" 1
66 1 11 GLY H 1 25 ARG QB 3.968 . 5.936 5.597 4.627 5.936 . 0 0 "[ . 1]" 1
67 1 14 GLN H 1 14 GLN HG2 2.988 . 4.104 3.577 3.517 3.736 . 0 0 "[ . 1]" 1
68 1 13 ILE MG 1 14 GLN H 2.796 . 3.774 3.651 3.634 3.663 . 0 0 "[ . 1]" 1
69 1 25 ARG QB 1 25 ARG HE 3.760 . 5.527 3.176 1.980 3.971 0.013 10 0 "[ . 1]" 1
70 1 21 THR HA 1 27 CYS HA 3.916 . 5.833 4.839 4.746 4.916 . 0 0 "[ . 1]" 1
71 1 6 GLY HA2 1 26 LYS HB2 4.002 . 6.004 3.841 2.572 4.573 . 0 0 "[ . 1]" 1
72 1 8 ALA MB 1 25 ARG QG 2.439 . 3.183 3.284 3.247 3.343 0.160 2 0 "[ . 1]" 1
73 1 3 LEU HB3 1 27 CYS H 3.217 . 4.510 4.618 4.570 4.668 0.158 3 0 "[ . 1]" 1
74 1 3 LEU HB2 1 4 HIS H 3.454 . 4.946 3.885 3.798 3.952 . 0 0 "[ . 1]" 1
75 1 9 CYS QB 1 11 GLY H 3.101 . 4.303 4.068 3.912 4.428 0.125 3 0 "[ . 1]" 1
76 1 24 ARG HA 1 24 ARG QG 2.648 . 3.524 3.034 2.500 3.369 . 0 0 "[ . 1]" 1
77 1 17 PRO QB 1 17 PRO HD3 2.507 . 3.292 2.982 2.958 2.999 . 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 408
_Distance_constraint_stats_list.Viol_count 438
_Distance_constraint_stats_list.Viol_total 369.799
_Distance_constraint_stats_list.Viol_max 0.808
_Distance_constraint_stats_list.Viol_rms 0.0419
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0091
_Distance_constraint_stats_list.Viol_average_violations_only 0.0844
_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 1 ARG 1.109 0.287 1 0 "[ . 1]"
1 2 CYS 2.036 0.287 1 0 "[ . 1]"
1 3 LEU 4.904 0.181 10 0 "[ . 1]"
1 4 HIS 0.938 0.073 10 0 "[ . 1]"
1 5 ALA 1.719 0.142 1 0 "[ . 1]"
1 6 GLY 2.153 0.432 10 0 "[ . 1]"
1 7 ALA 1.030 0.179 3 0 "[ . 1]"
1 8 ALA 1.549 0.179 3 0 "[ . 1]"
1 9 CYS 2.658 0.649 3 1 "[ + . 1]"
1 10 SER 0.773 0.649 3 1 "[ + . 1]"
1 11 GLY 1.108 0.135 6 0 "[ . 1]"
1 12 PRO 2.379 0.516 3 2 "[ + - 1]"
1 13 ILE 2.080 0.290 10 0 "[ . 1]"
1 14 GLN 2.235 0.552 3 1 "[ + . 1]"
1 15 LYS 0.966 0.139 3 0 "[ . 1]"
1 16 ILE 4.097 0.138 3 0 "[ . 1]"
1 17 PRO 0.382 0.032 3 0 "[ . 1]"
1 18 CYS 5.612 0.200 9 0 "[ . 1]"
1 19 CYS 3.437 0.404 9 0 "[ . 1]"
1 20 GLY 0.346 0.078 5 0 "[ . 1]"
1 21 THR 1.385 0.145 3 0 "[ . 1]"
1 22 CYS 3.471 0.262 3 0 "[ . 1]"
1 23 SER 2.533 0.572 3 2 "[ + .- 1]"
1 24 ARG 0.014 0.011 9 0 "[ . 1]"
1 25 ARG 0.011 0.011 7 0 "[ . 1]"
1 26 LYS 5.321 0.808 10 2 "[ * . +]"
1 27 CYS 4.566 0.808 10 2 "[ - . +]"
1 28 THR 2.570 0.240 3 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 26 LYS H 1 26 LYS HB2 2.556 . 3.373 3.102 2.813 3.950 0.577 2 2 "[ + . -]" 2
2 1 26 LYS H 1 26 LYS HB3 2.883 . 3.922 3.807 3.472 3.945 0.023 4 0 "[ . 1]" 2
3 1 3 LEU H 1 19 CYS H 2.266 . 2.908 2.952 2.901 2.979 0.071 5 0 "[ . 1]" 2
4 1 2 CYS HA 1 19 CYS H 3.251 . 4.572 4.197 3.998 4.407 . 0 0 "[ . 1]" 2
5 1 27 CYS H 1 27 CYS HA 2.517 . 3.309 2.879 2.860 2.894 . 0 0 "[ . 1]" 2
6 1 27 CYS HA 1 28 THR H 2.191 . 2.791 2.179 2.157 2.200 . 0 0 "[ . 1]" 2
7 1 23 SER H 1 27 CYS HA 2.935 . 4.012 3.344 3.223 3.427 . 0 0 "[ . 1]" 2
8 1 26 LYS HA 1 27 CYS H 1.861 . 2.294 2.136 2.078 2.166 . 0 0 "[ . 1]" 2
9 1 2 CYS HA 1 3 LEU H 2.097 . 2.647 2.287 2.205 2.399 . 0 0 "[ . 1]" 2
10 1 22 CYS HA 1 28 THR H 3.251 . 4.572 3.496 3.360 3.647 . 0 0 "[ . 1]" 2
11 1 22 CYS HA 1 27 CYS H 3.561 . 5.146 4.710 4.550 4.842 . 0 0 "[ . 1]" 2
12 1 22 CYS HA 1 23 SER H 2.052 . 2.578 2.150 2.120 2.181 . 0 0 "[ . 1]" 2
13 1 22 CYS H 1 22 CYS HA 2.816 . 3.807 2.868 2.831 2.910 . 0 0 "[ . 1]" 2
14 1 18 CYS HA 1 19 CYS H 1.977 . 2.466 2.285 2.247 2.299 . 0 0 "[ . 1]" 2
15 1 23 SER HA 1 24 ARG H 1.932 . 2.399 2.157 2.113 2.208 . 0 0 "[ . 1]" 2
16 1 3 LEU H 1 18 CYS HA 2.354 . 3.046 1.565 1.545 1.581 0.117 2 0 "[ . 1]" 2
17 1 8 ALA HA 1 27 CYS H 2.890 . 3.934 3.881 3.662 3.965 0.031 8 0 "[ . 1]" 2
18 1 23 SER H 1 23 SER HA 2.562 . 3.382 2.923 2.888 2.946 . 0 0 "[ . 1]" 2
19 1 18 CYS H 1 18 CYS HA 2.579 . 3.411 2.885 2.878 2.889 . 0 0 "[ . 1]" 2
20 1 17 PRO HA 1 18 CYS H 1.927 . 2.391 2.167 2.157 2.185 . 0 0 "[ . 1]" 2
21 1 3 LEU HA 1 4 HIS H 1.917 . 2.376 2.209 2.181 2.233 . 0 0 "[ . 1]" 2
22 1 4 HIS H 1 4 HIS HA 2.829 . 3.829 2.904 2.882 2.918 . 0 0 "[ . 1]" 2
23 1 21 THR HA 1 22 CYS H 2.174 . 2.765 2.226 2.182 2.298 . 0 0 "[ . 1]" 2
24 1 10 SER H 1 10 SER HA 2.430 . 3.168 2.276 2.270 2.279 . 0 0 "[ . 1]" 2
25 1 6 GLY H 1 6 GLY HA3 2.590 . 3.429 2.948 2.940 2.954 . 0 0 "[ . 1]" 2
26 1 28 THR H 1 28 THR HB 3.030 . 4.177 3.760 3.709 3.798 . 0 0 "[ . 1]" 2
27 1 3 LEU H 1 3 LEU HA 2.847 . 3.860 2.885 2.868 2.904 . 0 0 "[ . 1]" 2
28 1 19 CYS HA 1 20 GLY H 3.144 . 4.380 2.245 2.208 2.262 . 0 0 "[ . 1]" 2
29 1 19 CYS H 1 19 CYS HA 2.428 . 3.165 2.911 2.901 2.923 . 0 0 "[ . 1]" 2
30 1 7 ALA HA 1 27 CYS H 3.330 . 4.716 4.228 4.147 4.303 . 0 0 "[ . 1]" 2
31 1 28 THR H 1 28 THR HA 2.529 . 3.328 2.943 2.935 2.949 . 0 0 "[ . 1]" 2
32 1 20 GLY H 1 20 GLY HA2 2.879 . 3.915 2.752 2.745 2.756 . 0 0 "[ . 1]" 2
33 1 6 GLY H 1 28 THR HA 3.125 . 4.346 3.423 3.359 3.551 . 0 0 "[ . 1]" 2
34 1 27 CYS H 1 27 CYS HB3 2.653 . 3.533 3.587 3.566 3.606 0.073 7 0 "[ . 1]" 2
35 1 24 ARG H 1 24 ARG HA 1.954 . 2.431 2.276 2.264 2.290 . 0 0 "[ . 1]" 2
36 1 6 GLY H 1 27 CYS HB3 3.243 . 4.558 4.574 4.508 4.620 0.062 4 0 "[ . 1]" 2
37 1 23 SER HB3 1 24 ARG H 3.344 . 4.741 3.992 3.505 4.319 . 0 0 "[ . 1]" 2
38 1 5 ALA HA 1 27 CYS H 3.299 . 4.659 4.687 4.627 4.718 0.059 4 0 "[ . 1]" 2
39 1 5 ALA HA 1 28 THR H 3.763 . 5.533 4.446 4.352 4.555 . 0 0 "[ . 1]" 2
40 1 5 ALA HA 1 6 GLY H 1.951 . 2.427 2.090 2.085 2.103 . 0 0 "[ . 1]" 2
41 1 23 SER H 1 23 SER HB3 2.404 . 3.127 3.077 2.710 3.699 0.572 3 2 "[ + .- 1]" 2
42 1 23 SER H 1 23 SER HB2 2.643 . 3.516 3.003 2.507 3.282 . 0 0 "[ . 1]" 2
43 1 6 GLY H 1 6 GLY HA2 2.449 . 3.199 2.404 2.380 2.433 . 0 0 "[ . 1]" 2
44 1 20 GLY H 1 20 GLY HA3 2.222 . 2.839 2.835 2.812 2.841 0.002 2 0 "[ . 1]" 2
45 1 20 GLY HA3 1 28 THR H 3.373 . 4.796 3.118 2.884 3.397 . 0 0 "[ . 1]" 2
46 1 6 GLY HA2 1 27 CYS H 3.418 . 4.878 4.289 4.131 4.409 . 0 0 "[ . 1]" 2
47 1 23 SER HB2 1 24 ARG H 3.173 . 4.431 4.379 4.214 4.442 0.011 9 0 "[ . 1]" 2
48 1 19 CYS H 1 20 GLY HA3 3.657 . 5.329 4.689 4.586 4.733 . 0 0 "[ . 1]" 2
49 1 19 CYS H 1 19 CYS HB3 2.711 . 3.630 3.493 3.153 3.633 0.003 8 0 "[ . 1]" 2
50 1 9 CYS HB3 1 27 CYS H 3.373 . 4.795 4.114 3.742 4.313 . 0 0 "[ . 1]" 2
51 1 18 CYS H 1 18 CYS HB3 2.665 . 3.553 3.617 3.611 3.623 0.070 7 0 "[ . 1]" 2
52 1 4 HIS H 1 4 HIS HB3 2.268 . 2.911 2.564 2.503 2.664 . 0 0 "[ . 1]" 2
53 1 9 CYS HB2 1 10 SER H 2.445 . 3.192 2.334 2.068 3.841 0.649 3 1 "[ + . 1]" 2
54 1 2 CYS HB3 1 19 CYS H 3.139 . 4.371 3.968 3.827 4.050 . 0 0 "[ . 1]" 2
55 1 2 CYS HB2 1 19 CYS H 2.592 . 3.432 2.318 2.116 2.456 . 0 0 "[ . 1]" 2
56 1 2 CYS HB3 1 3 LEU H 2.872 . 3.903 3.910 3.771 3.957 0.054 2 0 "[ . 1]" 2
57 1 2 CYS HB2 1 3 LEU H 2.510 . 3.298 2.637 2.377 2.761 . 0 0 "[ . 1]" 2
58 1 22 CYS HB2 1 23 SER H 3.314 . 4.687 4.550 4.496 4.612 . 0 0 "[ . 1]" 2
59 1 22 CYS H 1 22 CYS HB2 2.536 . 3.340 2.119 2.072 2.207 . 0 0 "[ . 1]" 2
60 1 22 CYS H 1 22 CYS HB3 2.457 . 3.212 3.374 3.328 3.474 0.262 3 0 "[ . 1]" 2
61 1 22 CYS HB3 1 23 SER H 3.629 . 5.275 3.756 3.569 3.941 . 0 0 "[ . 1]" 2
62 1 19 CYS H 1 19 CYS HB2 2.332 . 3.012 2.756 2.378 3.416 0.404 9 0 "[ . 1]" 2
63 1 27 CYS H 1 27 CYS HB2 2.174 . 2.765 2.567 2.530 2.597 . 0 0 "[ . 1]" 2
64 1 27 CYS HB2 1 28 THR H 3.297 . 4.656 4.095 4.034 4.148 . 0 0 "[ . 1]" 2
65 1 6 GLY H 1 27 CYS HB2 2.768 . 3.726 3.220 3.094 3.321 . 0 0 "[ . 1]" 2
66 1 18 CYS HB2 1 28 THR H 4.225 . 6.456 4.428 4.326 4.469 . 0 0 "[ . 1]" 2
67 1 3 LEU H 1 3 LEU HB2 2.395 . 3.112 2.374 2.344 2.402 . 0 0 "[ . 1]" 2
68 1 18 CYS H 1 18 CYS HB2 2.203 . 2.810 2.739 2.695 2.765 . 0 0 "[ . 1]" 2
69 1 3 LEU HB2 1 4 HIS H 3.058 . 4.227 4.088 4.046 4.135 . 0 0 "[ . 1]" 2
70 1 10 SER H 1 14 GLN HG2 3.803 . 5.611 5.081 4.889 5.288 . 0 0 "[ . 1]" 2
71 1 10 SER H 1 14 GLN HG3 3.747 . 5.502 4.386 4.099 4.877 . 0 0 "[ . 1]" 2
72 1 14 GLN HG3 1 15 LYS H 3.472 . 4.979 5.074 5.047 5.118 0.139 3 0 "[ . 1]" 2
73 1 14 GLN HG2 1 15 LYS H 3.265 . 4.597 3.639 3.581 3.710 . 0 0 "[ . 1]" 2
74 1 11 GLY H 1 14 GLN HB2 3.442 . 4.923 4.032 3.708 4.326 . 0 0 "[ . 1]" 2
75 1 14 GLN QE 1 14 GLN HG3 2.580 . 3.412 2.845 2.825 2.859 . 0 0 "[ . 1]" 2
76 1 14 GLN QE 1 14 GLN HG2 2.422 . 3.156 2.226 2.210 2.259 . 0 0 "[ . 1]" 2
77 1 14 GLN HB2 1 14 GLN QE 3.310 . 4.679 4.359 4.348 4.374 . 0 0 "[ . 1]" 2
78 1 14 GLN H 1 14 GLN HB2 2.654 . 3.534 3.307 3.210 3.413 . 0 0 "[ . 1]" 2
79 1 14 GLN HG3 1 16 ILE H 3.496 . 5.024 4.955 4.849 5.047 0.023 10 0 "[ . 1]" 2
80 1 3 LEU H 1 17 PRO HG2 3.957 . 5.914 5.227 5.157 5.298 . 0 0 "[ . 1]" 2
81 1 3 LEU HB3 1 19 CYS H 3.397 . 4.839 4.913 4.884 4.974 0.135 9 0 "[ . 1]" 2
82 1 26 LYS HB3 1 27 CYS H 2.470 . 3.233 3.305 2.979 4.041 0.808 10 2 "[ - . +]" 2
83 1 3 LEU H 1 3 LEU HG 2.260 . 2.898 2.491 2.386 2.572 . 0 0 "[ . 1]" 2
84 1 6 GLY H 1 26 LYS HB2 3.847 . 5.697 4.587 3.260 5.196 . 0 0 "[ . 1]" 2
85 1 6 GLY H 1 26 LYS HB3 3.229 . 4.532 3.764 3.225 4.964 0.432 10 0 "[ . 1]" 2
86 1 6 GLY H 1 7 ALA MB 3.316 . 4.690 3.993 3.882 4.061 . 0 0 "[ . 1]" 2
87 1 23 SER H 1 26 LYS HB2 3.932 . 5.865 4.198 3.742 5.342 . 0 0 "[ . 1]" 2
88 1 23 SER H 1 28 THR MG 2.790 . 3.763 3.163 2.861 3.492 . 0 0 "[ . 1]" 2
89 1 4 HIS H 1 7 ALA MB 2.779 . 3.744 2.994 2.870 3.178 . 0 0 "[ . 1]" 2
90 1 3 LEU HB3 1 4 HIS H 2.641 . 3.513 3.080 2.972 3.200 . 0 0 "[ . 1]" 2
91 1 3 LEU MD1 1 19 CYS H 3.692 . 5.396 5.442 5.411 5.470 0.074 4 0 "[ . 1]" 2
92 1 3 LEU MD2 1 19 CYS H 3.920 . 5.841 5.576 5.494 5.627 . 0 0 "[ . 1]" 2
93 1 21 THR MG 1 28 THR H 3.953 . 5.907 4.639 4.450 4.752 . 0 0 "[ . 1]" 2
94 1 3 LEU MD1 1 27 CYS H 3.783 . 5.572 4.617 4.514 4.676 . 0 0 "[ . 1]" 2
95 1 3 LEU H 1 3 LEU HB3 2.808 . 3.794 3.568 3.558 3.583 . 0 0 "[ . 1]" 2
96 1 5 ALA MB 1 6 GLY H 2.510 . 3.297 3.176 3.085 3.272 . 0 0 "[ . 1]" 2
97 1 28 THR H 1 28 THR MG 2.442 . 3.187 2.689 2.507 2.926 . 0 0 "[ . 1]" 2
98 1 27 CYS H 1 28 THR MG 3.725 . 5.460 4.376 4.168 4.670 . 0 0 "[ . 1]" 2
99 1 21 THR MG 1 23 SER H 3.786 . 5.578 4.326 3.850 4.785 . 0 0 "[ . 1]" 2
100 1 21 THR MG 1 22 CYS H 2.675 . 3.569 2.636 2.404 2.789 . 0 0 "[ . 1]" 2
101 1 3 LEU H 1 3 LEU MD2 2.929 . 4.002 3.545 3.417 3.630 . 0 0 "[ . 1]" 2
102 1 3 LEU H 1 16 ILE MG 2.639 . 3.510 3.095 2.981 3.230 . 0 0 "[ . 1]" 2
103 1 3 LEU MD1 1 18 CYS H 3.332 . 4.720 4.042 3.964 4.122 . 0 0 "[ . 1]" 2
104 1 3 LEU MD1 1 4 HIS H 3.489 . 5.011 4.930 4.839 5.018 0.007 9 0 "[ . 1]" 2
105 1 3 LEU MD2 1 4 HIS H 2.742 . 3.682 3.525 3.400 3.613 . 0 0 "[ . 1]" 2
106 1 21 THR H 1 27 CYS HA 3.981 . 5.962 4.702 4.534 4.858 . 0 0 "[ . 1]" 2
107 1 8 ALA H 1 26 LYS HA 3.706 . 5.423 4.331 3.836 4.571 . 0 0 "[ . 1]" 2
108 1 2 CYS H 1 2 CYS HA 2.721 . 3.646 2.896 2.797 2.945 . 0 0 "[ . 1]" 2
109 1 23 SER HA 1 25 ARG H 3.221 . 4.518 4.327 4.081 4.529 0.011 7 0 "[ . 1]" 2
110 1 9 CYS H 1 26 LYS HA 2.460 . 3.216 3.015 2.628 3.196 . 0 0 "[ . 1]" 2
111 1 26 LYS H 1 26 LYS HA 2.845 . 3.857 2.913 2.857 2.930 . 0 0 "[ . 1]" 2
112 1 22 CYS HA 1 26 LYS H 3.722 . 5.454 4.513 4.439 4.595 . 0 0 "[ . 1]" 2
113 1 8 ALA H 1 8 ALA HA 2.312 . 2.980 2.849 2.791 2.915 . 0 0 "[ . 1]" 2
114 1 7 ALA HA 1 8 ALA H 1.850 . 2.278 2.274 2.198 2.457 0.179 3 0 "[ . 1]" 2
115 1 14 GLN HA 1 15 LYS H 1.995 . 2.492 2.300 2.249 2.350 . 0 0 "[ . 1]" 2
116 1 21 THR H 1 21 THR HA 2.797 . 3.775 2.925 2.908 2.935 . 0 0 "[ . 1]" 2
117 1 20 GLY HA2 1 21 THR H 2.710 . 3.628 2.557 2.535 2.578 . 0 0 "[ . 1]" 2
118 1 11 GLY H 1 11 GLY HA2 2.916 . 3.979 2.925 2.888 2.938 . 0 0 "[ . 1]" 2
119 1 14 GLN HA 1 14 GLN QE 3.702 . 5.415 4.661 4.590 4.751 . 0 0 "[ . 1]" 2
120 1 8 ALA HA 1 9 CYS H 1.884 . 2.328 2.111 2.102 2.133 . 0 0 "[ . 1]" 2
121 1 16 ILE H 1 16 ILE HA 2.881 . 3.919 2.828 2.814 2.839 . 0 0 "[ . 1]" 2
122 1 13 ILE HA 1 14 GLN H 2.200 . 2.805 2.137 2.104 2.197 . 0 0 "[ . 1]" 2
123 1 14 GLN H 1 14 GLN HA 2.863 . 3.887 2.934 2.911 2.941 . 0 0 "[ . 1]" 2
124 1 12 PRO HA 1 13 ILE H 3.054 . 4.220 2.314 2.182 2.446 . 0 0 "[ . 1]" 2
125 1 7 ALA H 1 7 ALA HA 2.475 . 3.241 2.957 2.953 2.963 . 0 0 "[ . 1]" 2
126 1 6 GLY HA3 1 7 ALA H 2.699 . 3.609 3.436 3.408 3.450 . 0 0 "[ . 1]" 2
127 1 3 LEU HA 1 4 HIS HD2 3.271 . 4.609 3.938 3.665 4.170 . 0 0 "[ . 1]" 2
128 1 7 ALA H 1 26 LYS HA 3.789 . 5.583 3.785 3.627 4.047 . 0 0 "[ . 1]" 2
129 1 1 ARG HA 1 2 CYS H 2.115 . 2.674 2.209 2.100 2.427 . 0 0 "[ . 1]" 2
130 1 15 LYS H 1 15 LYS HA 2.483 . 3.254 2.921 2.916 2.925 . 0 0 "[ . 1]" 2
131 1 25 ARG H 1 25 ARG HA 2.075 . 2.613 2.250 2.229 2.266 . 0 0 "[ . 1]" 2
132 1 5 ALA H 1 5 ALA HA 2.232 . 2.855 2.803 2.781 2.831 . 0 0 "[ . 1]" 2
133 1 21 THR H 1 21 THR HB 2.858 . 3.879 2.576 2.488 2.671 . 0 0 "[ . 1]" 2
134 1 11 GLY H 1 11 GLY HA3 2.141 . 2.714 2.366 2.324 2.387 . 0 0 "[ . 1]" 2
135 1 11 GLY H 1 12 PRO HD2 3.574 . 5.171 4.533 4.304 4.786 . 0 0 "[ . 1]" 2
136 1 11 GLY H 1 12 PRO HD3 3.568 . 5.160 5.007 4.786 5.200 0.040 5 0 "[ . 1]" 2
137 1 25 ARG HA 1 26 LYS H 2.813 . 3.802 2.948 2.714 3.072 . 0 0 "[ . 1]" 2
138 1 24 ARG HA 1 26 LYS H 3.265 . 4.598 4.388 4.301 4.529 . 0 0 "[ . 1]" 2
139 1 15 LYS HA 1 16 ILE H 3.011 . 4.145 2.086 2.062 2.119 . 0 0 "[ . 1]" 2
140 1 7 ALA H 1 27 CYS HB3 2.999 . 4.123 4.197 4.159 4.222 0.099 2 0 "[ . 1]" 2
141 1 23 SER HB3 1 26 LYS H 3.962 . 5.925 4.567 4.145 5.046 . 0 0 "[ . 1]" 2
142 1 5 ALA HA 1 7 ALA H 2.794 . 3.770 3.506 3.387 3.575 . 0 0 "[ . 1]" 2
143 1 6 GLY HA2 1 7 ALA H 2.805 . 3.789 3.092 3.057 3.153 . 0 0 "[ . 1]" 2
144 1 20 GLY HA3 1 21 THR H 2.245 . 2.875 2.616 2.595 2.632 . 0 0 "[ . 1]" 2
145 1 5 ALA H 1 20 GLY HA3 3.930 . 5.861 5.730 5.527 5.895 0.034 8 0 "[ . 1]" 2
146 1 4 HIS HB2 1 5 ALA H 2.181 . 2.775 2.243 2.133 2.328 . 0 0 "[ . 1]" 2
147 1 2 CYS H 1 2 CYS HB3 3.228 . 4.531 3.256 2.951 3.556 . 0 0 "[ . 1]" 2
148 1 2 CYS H 1 2 CYS HB2 3.490 . 5.012 3.937 3.770 4.084 . 0 0 "[ . 1]" 2
149 1 9 CYS HB3 1 14 GLN QE 3.138 . 3.500 3.326 3.094 4.052 0.552 3 1 "[ + . 1]" 2
150 1 23 SER HB2 1 26 LYS H 4.246 . 6.499 5.281 4.279 5.777 . 0 0 "[ . 1]" 2
151 1 4 HIS HB2 1 4 HIS HD2 2.864 . 3.889 3.957 3.951 3.962 0.073 10 0 "[ . 1]" 2
152 1 4 HIS HB3 1 4 HIS HD2 2.707 . 3.623 3.142 3.025 3.207 . 0 0 "[ . 1]" 2
153 1 5 ALA H 1 27 CYS HB2 3.605 . 5.230 4.911 4.837 4.981 . 0 0 "[ . 1]" 2
154 1 7 ALA H 1 27 CYS HB2 2.411 . 3.138 2.474 2.418 2.503 . 0 0 "[ . 1]" 2
155 1 12 PRO HB2 1 13 ILE H 2.973 . 4.078 3.272 2.574 3.749 . 0 0 "[ . 1]" 2
156 1 13 ILE H 1 13 ILE HB 2.656 . 3.538 2.542 2.521 2.565 . 0 0 "[ . 1]" 2
157 1 14 GLN H 1 14 GLN HB3 2.529 . 3.329 2.590 2.476 2.779 . 0 0 "[ . 1]" 2
158 1 16 ILE H 1 16 ILE HB 2.397 . 3.115 3.161 3.145 3.179 0.064 4 0 "[ . 1]" 2
159 1 9 CYS H 1 26 LYS HB3 3.642 . 5.300 5.221 4.410 5.400 0.100 7 0 "[ . 1]" 2
160 1 7 ALA H 1 7 ALA MB 1.938 . 2.408 2.351 2.344 2.361 . 0 0 "[ . 1]" 2
161 1 4 HIS HD2 1 7 ALA MB 3.266 . 4.600 2.716 2.343 3.209 . 0 0 "[ . 1]" 2
162 1 3 LEU HB3 1 4 HIS HD2 3.344 . 4.742 4.274 4.035 4.607 . 0 0 "[ . 1]" 2
163 1 21 THR H 1 28 THR MG 3.178 . 4.440 4.316 4.121 4.453 0.013 3 0 "[ . 1]" 2
164 1 11 GLY H 1 14 GLN HB3 3.625 . 5.268 3.563 3.347 3.768 . 0 0 "[ . 1]" 2
165 1 14 GLN HB3 1 14 GLN QE 3.447 . 4.932 3.803 3.781 3.845 . 0 0 "[ . 1]" 2
166 1 14 GLN QE 1 16 ILE HB 3.461 . 4.958 2.144 1.940 2.320 0.024 4 0 "[ . 1]" 2
167 1 10 SER H 1 14 GLN HB3 3.518 . 5.065 3.643 3.391 3.897 . 0 0 "[ . 1]" 2
168 1 1 ARG HB3 1 2 CYS H 2.992 . 4.111 4.164 3.829 4.398 0.287 1 0 "[ . 1]" 2
169 1 1 ARG HB2 1 2 CYS H 3.260 . 4.589 3.747 2.474 4.380 . 0 0 "[ . 1]" 2
170 1 23 SER H 1 26 LYS HB3 3.922 . 5.845 5.157 4.854 5.795 . 0 0 "[ . 1]" 2
171 1 3 LEU HG 1 18 CYS H 3.657 . 5.329 4.913 4.772 5.018 . 0 0 "[ . 1]" 2
172 1 15 LYS H 1 15 LYS HG2 2.896 . 3.944 2.604 1.846 3.948 0.004 9 0 "[ . 1]" 2
173 1 15 LYS H 1 15 LYS HG3 2.938 . 4.017 3.009 2.493 3.860 . 0 0 "[ . 1]" 2
174 1 8 ALA H 1 8 ALA MB 1.833 . 2.253 2.281 2.239 2.333 0.080 3 0 "[ . 1]" 2
175 1 5 ALA H 1 5 ALA MB 1.855 . 2.285 2.233 2.224 2.241 . 0 0 "[ . 1]" 2
176 1 3 LEU HB3 1 8 ALA H 4.741 . 7.550 5.407 4.674 5.872 . 0 0 "[ . 1]" 2
177 1 15 LYS H 1 16 ILE HG12 3.857 . 5.717 5.088 4.883 5.196 . 0 0 "[ . 1]" 2
178 1 21 THR H 1 21 THR MG 2.776 . 3.739 3.803 3.787 3.819 0.080 4 0 "[ . 1]" 2
179 1 26 LYS H 1 28 THR MG 3.866 . 5.734 4.380 4.131 4.670 . 0 0 "[ . 1]" 2
180 1 13 ILE HG12 1 14 GLN H 3.752 . 5.512 3.747 3.510 3.914 . 0 0 "[ . 1]" 2
181 1 3 LEU MD1 1 7 ALA H 3.530 . 5.087 5.021 4.976 5.103 0.016 3 0 "[ . 1]" 2
182 1 3 LEU MD1 1 10 SER H 3.711 . 5.433 5.110 4.995 5.295 . 0 0 "[ . 1]" 2
183 1 13 ILE MG 1 15 LYS H 3.525 . 5.078 4.929 4.811 5.089 0.011 3 0 "[ . 1]" 2
184 1 2 CYS H 1 16 ILE MG 3.478 . 4.990 4.659 4.187 4.985 . 0 0 "[ . 1]" 2
185 1 3 LEU MD1 1 8 ALA H 3.500 . 5.031 4.247 3.444 4.683 . 0 0 "[ . 1]" 2
186 1 3 LEU MD1 1 14 GLN QE 2.485 . 3.257 2.502 2.419 2.567 . 0 0 "[ . 1]" 2
187 1 3 LEU MD2 1 14 GLN QE 3.737 . 5.482 4.551 4.484 4.596 . 0 0 "[ . 1]" 2
188 1 3 LEU MD1 1 9 CYS H 3.861 . 5.725 4.831 4.671 5.136 . 0 0 "[ . 1]" 2
189 1 13 ILE H 1 13 ILE MG 2.898 . 3.948 2.381 2.319 2.428 . 0 0 "[ . 1]" 2
190 1 3 LEU MD2 1 4 HIS HD2 3.756 . 5.519 4.171 3.947 4.389 . 0 0 "[ . 1]" 2
191 1 8 ALA HA 1 26 LYS HA 2.753 . 3.700 2.536 2.066 2.684 . 0 0 "[ . 1]" 2
192 1 7 ALA HA 1 26 LYS HA 3.896 . 5.794 4.574 4.362 4.752 . 0 0 "[ . 1]" 2
193 1 1 ARG HA 1 2 CYS HA 3.548 . 5.122 4.390 4.318 4.478 . 0 0 "[ . 1]" 2
194 1 27 CYS HA 1 28 THR HA 3.408 . 4.860 4.372 4.352 4.396 . 0 0 "[ . 1]" 2
195 1 25 ARG HA 1 26 LYS HA 4.331 . 6.675 4.261 4.192 4.356 . 0 0 "[ . 1]" 2
196 1 2 CYS HA 1 17 PRO HD3 3.990 . 5.980 5.584 5.495 5.719 . 0 0 "[ . 1]" 2
197 1 28 THR HA 1 28 THR HB 2.133 . 2.702 2.461 2.418 2.519 . 0 0 "[ . 1]" 2
198 1 21 THR HA 1 21 THR HB 2.391 . 3.106 3.022 3.014 3.026 . 0 0 "[ . 1]" 2
199 1 18 CYS HA 1 27 CYS HB3 4.683 . 7.424 4.098 4.063 4.145 . 0 0 "[ . 1]" 2
200 1 17 PRO HA 1 17 PRO HD2 4.401 . 6.822 4.086 4.082 4.092 . 0 0 "[ . 1]" 2
201 1 16 ILE HA 1 17 PRO HD2 2.196 . 2.799 2.151 2.123 2.177 . 0 0 "[ . 1]" 2
202 1 16 ILE HA 1 17 PRO HD3 2.299 . 2.959 2.526 2.485 2.551 . 0 0 "[ . 1]" 2
203 1 23 SER HA 1 24 ARG HA 3.271 . 4.609 4.378 4.342 4.439 . 0 0 "[ . 1]" 2
204 1 11 GLY HA2 1 12 PRO HD2 2.513 . 3.302 3.137 2.962 3.427 0.125 10 0 "[ . 1]" 2
205 1 5 ALA HA 1 28 THR HA 2.987 . 4.102 2.937 2.643 3.245 . 0 0 "[ . 1]" 2
206 1 4 HIS HA 1 5 ALA HA 3.855 . 5.713 4.303 4.267 4.325 . 0 0 "[ . 1]" 2
207 1 23 SER HA 1 23 SER HB3 2.792 . 3.766 2.926 2.520 3.028 . 0 0 "[ . 1]" 2
208 1 23 SER HA 1 23 SER HB2 2.265 . 2.906 2.652 2.504 3.018 0.112 6 0 "[ . 1]" 2
209 1 11 GLY HA2 1 12 PRO HD3 2.710 . 3.628 2.629 2.425 2.912 . 0 0 "[ . 1]" 2
210 1 11 GLY HA3 1 12 PRO HD2 2.888 . 3.931 2.293 2.064 2.594 . 0 0 "[ . 1]" 2
211 1 5 ALA HA 1 27 CYS HB3 3.196 . 4.473 4.155 3.991 4.277 . 0 0 "[ . 1]" 2
212 1 11 GLY HA3 1 12 PRO HD3 2.622 . 3.481 2.891 2.629 3.078 . 0 0 "[ . 1]" 2
213 1 5 ALA HA 1 6 GLY HA2 3.410 . 4.863 4.339 4.324 4.363 . 0 0 "[ . 1]" 2
214 1 18 CYS HB3 1 27 CYS HA 5.285 . 8.777 3.963 3.868 4.061 . 0 0 "[ . 1]" 2
215 1 22 CYS HB2 1 27 CYS HA 4.661 . 7.376 5.048 4.924 5.345 . 0 0 "[ . 1]" 2
216 1 22 CYS HA 1 22 CYS HB3 2.990 . 4.107 2.735 2.567 2.777 . 0 0 "[ . 1]" 2
217 1 2 CYS HA 1 2 CYS HB2 2.961 . 4.057 2.410 2.371 2.449 . 0 0 "[ . 1]" 2
218 1 17 PRO HA 1 18 CYS HB3 5.145 . 8.454 5.681 5.666 5.695 . 0 0 "[ . 1]" 2
219 1 4 HIS HA 1 4 HIS HB3 2.625 . 3.486 2.567 2.532 2.596 . 0 0 "[ . 1]" 2
220 1 2 CYS HB3 1 18 CYS HA 3.400 . 4.845 4.267 4.170 4.376 . 0 0 "[ . 1]" 2
221 1 2 CYS HB2 1 18 CYS HA 4.093 . 6.187 2.654 2.482 2.770 . 0 0 "[ . 1]" 2
222 1 2 CYS HB2 1 19 CYS HA 4.070 . 6.141 3.593 3.373 3.769 . 0 0 "[ . 1]" 2
223 1 19 CYS HA 1 19 CYS HB2 2.578 . 3.409 2.934 2.713 3.037 . 0 0 "[ . 1]" 2
224 1 12 PRO HA 1 12 PRO HB3 2.559 . 3.377 2.308 2.277 2.321 . 0 0 "[ . 1]" 2
225 1 14 GLN HA 1 14 GLN HG3 3.302 . 4.665 3.405 3.315 3.552 . 0 0 "[ . 1]" 2
226 1 14 GLN HA 1 14 GLN HG2 3.080 . 4.266 2.671 2.601 2.770 . 0 0 "[ . 1]" 2
227 1 14 GLN HA 1 14 GLN HB2 2.819 . 3.812 2.381 2.339 2.408 . 0 0 "[ . 1]" 2
228 1 3 LEU HA 1 3 LEU HB2 2.845 . 3.856 3.017 3.014 3.022 . 0 0 "[ . 1]" 2
229 1 3 LEU HB2 1 18 CYS HA 2.611 . 3.463 2.296 2.277 2.322 . 0 0 "[ . 1]" 2
230 1 14 GLN HA 1 14 GLN HB3 2.736 . 3.672 3.016 3.001 3.022 . 0 0 "[ . 1]" 2
231 1 10 SER HA 1 14 GLN HB3 3.459 . 4.955 4.685 4.363 4.876 . 0 0 "[ . 1]" 2
232 1 17 PRO HA 1 17 PRO HG2 3.871 . 5.744 3.891 3.880 3.899 . 0 0 "[ . 1]" 2
233 1 2 CYS HA 1 17 PRO HG3 3.802 . 5.609 5.464 5.382 5.563 . 0 0 "[ . 1]" 2
234 1 2 CYS HA 1 17 PRO HG2 3.518 . 5.065 3.751 3.653 3.849 . 0 0 "[ . 1]" 2
235 1 26 LYS HA 1 26 LYS HB2 2.742 . 3.682 2.903 2.482 3.016 . 0 0 "[ . 1]" 2
236 1 26 LYS HA 1 26 LYS HB3 2.627 . 3.490 2.400 2.282 2.477 . 0 0 "[ . 1]" 2
237 1 8 ALA MB 1 26 LYS HA 3.020 . 4.160 4.116 3.760 4.214 0.054 9 0 "[ . 1]" 2
238 1 2 CYS HA 1 3 LEU HG 3.518 . 5.065 3.714 3.650 3.764 . 0 0 "[ . 1]" 2
239 1 27 CYS HA 1 28 THR MG 3.077 . 4.261 3.512 3.393 3.693 . 0 0 "[ . 1]" 2
240 1 22 CYS HA 1 28 THR MG 3.339 . 4.732 4.133 3.817 4.497 . 0 0 "[ . 1]" 2
241 1 21 THR MG 1 22 CYS HA 3.794 . 5.593 4.111 4.003 4.341 . 0 0 "[ . 1]" 2
242 1 2 CYS HA 1 3 LEU MD2 5.101 . 8.353 4.462 4.310 4.564 . 0 0 "[ . 1]" 2
243 1 3 LEU HA 1 3 LEU HG 2.654 . 3.535 3.059 3.003 3.117 . 0 0 "[ . 1]" 2
244 1 8 ALA HA 1 8 ALA MB 1.954 . 2.431 2.118 2.112 2.121 . 0 0 "[ . 1]" 2
245 1 16 ILE HA 1 16 ILE HG13 3.034 . 4.184 3.300 3.252 3.337 . 0 0 "[ . 1]" 2
246 1 3 LEU HG 1 18 CYS HA 3.078 . 4.262 3.454 3.331 3.527 . 0 0 "[ . 1]" 2
247 1 3 LEU HB3 1 18 CYS HA 2.853 . 3.871 3.900 3.881 3.919 0.048 3 0 "[ . 1]" 2
248 1 5 ALA MB 1 6 GLY HA3 3.523 . 5.075 4.027 3.974 4.109 . 0 0 "[ . 1]" 2
249 1 3 LEU HA 1 3 LEU HB3 2.445 . 3.192 2.494 2.474 2.517 . 0 0 "[ . 1]" 2
250 1 28 THR HB 1 28 THR MG 2.015 . 2.523 2.135 2.132 2.137 . 0 0 "[ . 1]" 2
251 1 16 ILE HA 1 16 ILE HG12 3.002 . 4.128 2.586 2.514 2.662 . 0 0 "[ . 1]" 2
252 1 21 THR MG 1 23 SER HA 3.669 . 5.352 4.269 3.649 4.740 . 0 0 "[ . 1]" 2
253 1 23 SER HA 1 28 THR MG 3.560 . 5.145 4.715 4.553 4.904 . 0 0 "[ . 1]" 2
254 1 21 THR HA 1 21 THR MG 2.315 . 2.985 2.342 2.280 2.380 . 0 0 "[ . 1]" 2
255 1 3 LEU MD1 1 18 CYS HA 3.023 . 4.165 3.729 3.679 3.778 . 0 0 "[ . 1]" 2
256 1 3 LEU MD2 1 18 CYS HA 3.600 . 5.220 4.530 4.436 4.587 . 0 0 "[ . 1]" 2
257 1 16 ILE HA 1 16 ILE MG 2.327 . 3.004 2.360 2.317 2.399 . 0 0 "[ . 1]" 2
258 1 16 ILE HA 1 16 ILE MD 2.765 . 3.721 3.824 3.795 3.857 0.136 4 0 "[ . 1]" 2
259 1 3 LEU MD1 1 17 PRO HA 3.481 . 4.996 4.782 4.690 4.883 . 0 0 "[ . 1]" 2
260 1 3 LEU HA 1 3 LEU MD1 2.971 . 4.074 3.873 3.860 3.883 . 0 0 "[ . 1]" 2
261 1 3 LEU HA 1 16 ILE MG 3.404 . 4.852 4.153 4.058 4.220 . 0 0 "[ . 1]" 2
262 1 3 LEU HA 1 3 LEU MD2 2.078 . 2.618 2.062 2.039 2.091 . 0 0 "[ . 1]" 2
263 1 13 ILE MG 1 14 GLN HA 3.233 . 4.539 4.241 4.195 4.279 . 0 0 "[ . 1]" 2
264 1 13 ILE HA 1 13 ILE HB 2.861 . 3.884 2.378 2.364 2.390 . 0 0 "[ . 1]" 2
265 1 7 ALA HA 1 7 ALA MB 1.834 . 2.254 2.130 2.127 2.132 . 0 0 "[ . 1]" 2
266 1 13 ILE HA 1 13 ILE HG13 3.530 . 5.088 2.549 2.513 2.602 . 0 0 "[ . 1]" 2
267 1 5 ALA MB 1 28 THR HA 2.625 . 3.486 3.072 2.908 3.320 . 0 0 "[ . 1]" 2
268 1 13 ILE HA 1 13 ILE HG12 3.508 . 5.046 3.109 2.994 3.171 . 0 0 "[ . 1]" 2
269 1 13 ILE HA 1 13 ILE MG 2.393 . 3.109 3.196 3.192 3.201 0.092 3 0 "[ . 1]" 2
270 1 3 LEU MD2 1 7 ALA HA 3.772 . 5.550 4.480 4.308 4.667 . 0 0 "[ . 1]" 2
271 1 15 LYS HA 1 15 LYS HG2 3.407 . 4.858 3.215 2.405 3.720 . 0 0 "[ . 1]" 2
272 1 15 LYS HA 1 15 LYS HG3 3.489 . 5.010 3.581 2.985 3.861 . 0 0 "[ . 1]" 2
273 1 15 LYS HA 1 16 ILE HG13 3.805 . 5.615 4.430 4.317 4.519 . 0 0 "[ . 1]" 2
274 1 7 ALA MB 1 27 CYS HB3 3.301 . 4.663 3.617 3.500 3.766 . 0 0 "[ . 1]" 2
275 1 3 LEU HB3 1 27 CYS HB3 3.540 . 5.107 3.967 3.810 4.072 . 0 0 "[ . 1]" 2
276 1 21 THR HB 1 28 THR MG 3.170 . 4.426 3.835 3.490 4.108 . 0 0 "[ . 1]" 2
277 1 21 THR HB 1 21 THR MG 2.275 . 2.922 2.130 2.124 2.133 . 0 0 "[ . 1]" 2
278 1 21 THR HA 1 22 CYS HB2 3.390 . 4.827 4.249 4.197 4.356 . 0 0 "[ . 1]" 2
279 1 21 THR HA 1 22 CYS HB3 5.246 . 8.686 5.572 5.526 5.629 . 0 0 "[ . 1]" 2
280 1 21 THR HB 1 22 CYS HB2 3.991 . 5.982 6.055 6.013 6.127 0.145 3 0 "[ . 1]" 2
281 1 2 CYS HB2 1 17 PRO HD2 4.948 . 8.009 5.627 5.449 5.803 . 0 0 "[ . 1]" 2
282 1 5 ALA HA 1 27 CYS HB2 2.677 . 3.573 3.330 3.159 3.534 . 0 0 "[ . 1]" 2
283 1 18 CYS HB3 1 27 CYS HB2 3.340 . 4.734 2.980 2.925 3.058 . 0 0 "[ . 1]" 2
284 1 12 PRO HB3 1 12 PRO HD3 3.191 . 4.464 3.810 3.036 4.076 . 0 0 "[ . 1]" 2
285 1 12 PRO HB3 1 12 PRO HD2 3.444 . 4.926 3.940 3.822 3.984 . 0 0 "[ . 1]" 2
286 1 18 CYS HB2 1 27 CYS HB3 3.578 . 5.178 2.448 2.384 2.517 . 0 0 "[ . 1]" 2
287 1 17 PRO HD2 1 17 PRO HG3 2.608 . 3.458 2.735 2.729 2.741 . 0 0 "[ . 1]" 2
288 1 12 PRO HB2 1 12 PRO HD2 2.629 . 3.493 3.234 2.762 4.009 0.516 3 2 "[ + - 1]" 2
289 1 17 PRO HD2 1 17 PRO HG2 2.725 . 3.653 2.287 2.284 2.292 . 0 0 "[ . 1]" 2
290 1 16 ILE HB 1 17 PRO HD2 3.526 . 5.080 4.659 4.620 4.680 . 0 0 "[ . 1]" 2
291 1 17 PRO HD3 1 17 PRO HG2 2.982 . 4.093 2.969 2.965 2.975 . 0 0 "[ . 1]" 2
292 1 5 ALA HA 1 5 ALA MB 2.058 . 2.588 2.126 2.123 2.129 . 0 0 "[ . 1]" 2
293 1 23 SER HB3 1 28 THR MG 2.351 . 3.042 2.635 2.309 3.282 0.240 3 0 "[ . 1]" 2
294 1 21 THR MG 1 23 SER HB3 3.427 . 4.895 4.406 3.939 4.858 . 0 0 "[ . 1]" 2
295 1 16 ILE MG 1 17 PRO HD3 2.924 . 3.993 4.011 3.987 4.024 0.031 5 0 "[ . 1]" 2
296 1 16 ILE MD 1 17 PRO HD2 4.045 . 6.090 5.169 5.086 5.263 . 0 0 "[ . 1]" 2
297 1 16 ILE MD 1 17 PRO HD3 3.961 . 5.922 5.901 5.875 5.935 0.013 4 0 "[ . 1]" 2
298 1 6 GLY HA2 1 26 LYS HB2 3.523 . 5.074 4.251 2.653 5.101 0.027 3 0 "[ . 1]" 2
299 1 6 GLY HA2 1 26 LYS HB3 3.187 . 4.456 3.146 2.512 3.769 . 0 0 "[ . 1]" 2
300 1 6 GLY HA2 1 7 ALA MB 3.572 . 5.167 4.774 4.754 4.811 . 0 0 "[ . 1]" 2
301 1 5 ALA MB 1 6 GLY HA2 4.402 . 6.825 4.350 4.285 4.415 . 0 0 "[ . 1]" 2
302 1 23 SER HB2 1 28 THR MG 2.414 . 3.142 3.029 2.101 3.294 0.152 10 0 "[ . 1]" 2
303 1 21 THR MG 1 23 SER HB2 2.842 . 3.852 3.186 2.895 3.676 . 0 0 "[ . 1]" 2
304 1 19 CYS HB2 1 20 GLY HA3 3.806 . 5.617 5.044 4.844 5.201 . 0 0 "[ . 1]" 2
305 1 2 CYS HB3 1 17 PRO HG3 3.830 . 5.663 5.553 5.373 5.679 0.016 3 0 "[ . 1]" 2
306 1 2 CYS HB2 1 17 PRO HG2 3.830 . 5.663 4.391 4.180 4.525 . 0 0 "[ . 1]" 2
307 1 7 ALA MB 1 18 CYS HB3 3.668 . 5.349 3.945 3.894 4.107 . 0 0 "[ . 1]" 2
308 1 3 LEU HB3 1 18 CYS HB3 3.367 . 4.784 3.464 3.384 3.582 . 0 0 "[ . 1]" 2
309 1 4 HIS HB2 1 5 ALA MB 3.280 . 4.625 3.905 3.815 3.975 . 0 0 "[ . 1]" 2
310 1 3 LEU MD1 1 9 CYS HB3 4.925 . 7.957 2.795 2.480 4.432 . 0 0 "[ . 1]" 2
311 1 2 CYS HB3 1 16 ILE MG 4.691 . 7.442 4.991 4.804 5.100 . 0 0 "[ . 1]" 2
312 1 2 CYS HB2 1 16 ILE MG 3.580 . 5.182 4.664 4.465 4.841 . 0 0 "[ . 1]" 2
313 1 7 ALA MB 1 27 CYS HB2 2.781 . 3.748 2.403 2.293 2.539 . 0 0 "[ . 1]" 2
314 1 3 LEU HB3 1 27 CYS HB2 3.680 . 5.373 3.367 3.199 3.485 . 0 0 "[ . 1]" 2
315 1 14 GLN HB2 1 14 GLN HG3 2.369 . 3.070 2.213 2.211 2.219 . 0 0 "[ . 1]" 2
316 1 14 GLN HB3 1 14 GLN HG3 2.887 . 3.929 2.798 2.753 2.836 . 0 0 "[ . 1]" 2
317 1 3 LEU HB2 1 3 LEU HG 2.254 . 2.889 2.481 2.464 2.504 . 0 0 "[ . 1]" 2
318 1 3 LEU HB2 1 3 LEU MD1 2.309 . 2.975 2.305 2.287 2.324 . 0 0 "[ . 1]" 2
319 1 3 LEU HB2 1 3 LEU MD2 2.813 . 3.802 3.199 3.193 3.202 . 0 0 "[ . 1]" 2
320 1 16 ILE HB 1 16 ILE HG13 2.998 . 4.121 2.402 2.388 2.419 . 0 0 "[ . 1]" 2
321 1 12 PRO HB2 1 13 ILE MG 3.419 . 4.880 3.420 2.928 3.879 . 0 0 "[ . 1]" 2
322 1 3 LEU MD1 1 16 ILE HB 2.784 . 3.753 2.501 2.391 2.686 . 0 0 "[ . 1]" 2
323 1 16 ILE HB 1 16 ILE MG 2.147 . 2.723 2.131 2.128 2.135 . 0 0 "[ . 1]" 2
324 1 16 ILE HB 1 16 ILE MD 2.517 . 3.309 2.507 2.480 2.531 . 0 0 "[ . 1]" 2
325 1 3 LEU MD2 1 16 ILE HB 2.788 . 3.760 3.748 3.692 3.780 0.020 4 0 "[ . 1]" 2
326 1 13 ILE MD 1 13 ILE HG13 1.995 . 2.493 2.118 2.117 2.120 . 0 0 "[ . 1]" 2
327 1 3 LEU HB3 1 3 LEU MD1 2.450 . 3.201 2.409 2.392 2.434 . 0 0 "[ . 1]" 2
328 1 3 LEU HG 1 16 ILE MG 2.211 . 2.822 1.968 1.940 2.007 . 0 0 "[ . 1]" 2
329 1 16 ILE MD 1 16 ILE HG13 2.303 . 2.966 2.116 2.115 2.119 . 0 0 "[ . 1]" 2
330 1 3 LEU MD2 1 3 LEU HG 2.210 . 2.821 2.125 2.123 2.126 . 0 0 "[ . 1]" 2
331 1 3 LEU HB3 1 3 LEU MD2 2.415 . 3.144 2.354 2.323 2.369 . 0 0 "[ . 1]" 2
332 1 13 ILE MD 1 13 ILE HG12 1.998 . 2.497 2.119 2.116 2.122 . 0 0 "[ . 1]" 2
333 1 16 ILE MD 1 16 ILE HG12 2.211 . 2.822 2.118 2.116 2.120 . 0 0 "[ . 1]" 2
334 1 3 LEU MD1 1 3 LEU MD2 2.612 . 3.465 2.077 2.073 2.084 . 0 0 "[ . 1]" 2
335 1 18 CYS HA 1 19 CYS HB2 3.705 . 5.421 5.021 4.643 5.621 0.200 9 0 "[ . 1]" 2
336 1 9 CYS HB2 1 10 SER HA 4.046 . 6.093 4.464 4.234 5.942 . 0 0 "[ . 1]" 2
337 1 20 GLY HA3 1 21 THR HA 4.898 . 7.896 4.461 4.441 4.491 . 0 0 "[ . 1]" 2
338 1 22 CYS HA 1 23 SER HB3 4.012 . 6.024 4.926 4.622 5.646 . 0 0 "[ . 1]" 2
339 1 7 ALA MB 1 9 CYS HB3 3.659 . 5.332 4.073 3.795 5.331 . 0 0 "[ . 1]" 2
340 1 3 LEU H 1 18 CYS H 3.569 . 5.161 4.087 4.063 4.126 . 0 0 "[ . 1]" 2
341 1 9 CYS H 1 10 SER H 3.208 . 4.494 4.372 4.336 4.397 . 0 0 "[ . 1]" 2
342 1 8 ALA H 1 9 CYS H 3.505 . 5.041 4.463 4.419 4.508 . 0 0 "[ . 1]" 2
343 1 21 THR H 1 28 THR H 2.617 . 3.473 2.850 2.622 3.041 . 0 0 "[ . 1]" 2
344 1 10 SER H 1 11 GLY H 2.383 . 3.093 2.520 2.467 2.574 . 0 0 "[ . 1]" 2
345 1 7 ALA H 1 27 CYS H 2.851 . 3.867 2.460 2.348 2.596 . 0 0 "[ . 1]" 2
346 1 6 GLY H 1 7 ALA H 2.307 . 2.972 2.106 1.987 2.192 . 0 0 "[ . 1]" 2
347 1 25 ARG H 1 26 LYS H 2.437 . 3.179 2.679 2.610 2.914 . 0 0 "[ . 1]" 2
348 1 23 SER H 1 26 LYS H 2.604 . 3.452 3.041 2.952 3.162 . 0 0 "[ . 1]" 2
349 1 4 HIS H 1 4 HIS HD2 2.776 . 3.739 2.170 2.025 2.343 . 0 0 "[ . 1]" 2
350 1 23 SER H 1 28 THR H 3.488 . 5.009 3.990 3.796 4.220 . 0 0 "[ . 1]" 2
351 1 6 GLY H 1 27 CYS H 3.462 . 4.960 3.383 3.320 3.428 . 0 0 "[ . 1]" 2
352 1 3 LEU H 1 4 HIS H 3.651 . 5.317 4.547 4.519 4.569 . 0 0 "[ . 1]" 2
353 1 2 CYS H 1 3 LEU H 3.620 . 5.258 4.345 4.204 4.479 . 0 0 "[ . 1]" 2
354 1 4 HIS H 1 5 ALA H 3.313 . 4.685 4.510 4.479 4.532 . 0 0 "[ . 1]" 2
355 1 4 HIS HD2 1 5 ALA H 3.381 . 4.810 4.805 4.655 4.869 0.059 1 0 "[ . 1]" 2
356 1 10 SER H 1 14 GLN QE 3.810 . 4.609 3.541 3.367 3.831 . 0 0 "[ . 1]" 2
357 1 4 HIS H 1 19 CYS H 3.835 . 5.674 4.859 4.763 4.956 . 0 0 "[ . 1]" 2
358 1 23 SER H 1 24 ARG H 3.572 . 5.167 4.160 4.046 4.282 . 0 0 "[ . 1]" 2
359 1 18 CYS H 1 19 CYS H 3.703 . 5.417 4.607 4.576 4.627 . 0 0 "[ . 1]" 2
360 1 24 ARG H 1 25 ARG H 2.484 . 3.255 3.031 2.732 3.185 . 0 0 "[ . 1]" 2
361 1 23 SER H 1 25 ARG H 3.632 . 5.281 4.482 4.240 4.802 . 0 0 "[ . 1]" 2
362 1 21 THR H 1 22 CYS H 3.636 . 5.289 4.506 4.450 4.580 . 0 0 "[ . 1]" 2
363 1 9 CYS H 1 27 CYS H 3.344 . 4.742 3.937 3.829 4.032 . 0 0 "[ . 1]" 2
364 1 26 LYS H 1 27 CYS H 3.493 . 5.018 4.215 4.099 4.275 . 0 0 "[ . 1]" 2
365 1 24 ARG H 1 26 LYS H 3.744 . 5.497 4.138 3.890 4.260 . 0 0 "[ . 1]" 2
366 1 9 CYS H 1 25 ARG H 3.720 . 5.450 4.079 3.915 4.231 . 0 0 "[ . 1]" 2
367 1 9 CYS H 1 25 ARG HA 2.920 . 3.986 2.303 2.096 2.492 . 0 0 "[ . 1]" 2
368 1 19 CYS HB3 1 20 GLY H 3.084 . 4.273 4.221 4.126 4.351 0.078 5 0 "[ . 1]" 2
369 1 16 ILE H 1 16 ILE MG 3.240 . 4.552 3.990 3.971 4.011 . 0 0 "[ . 1]" 2
370 1 22 CYS HA 1 27 CYS HA 2.493 . 3.270 2.454 2.323 2.552 . 0 0 "[ . 1]" 2
371 1 2 CYS HA 1 2 CYS HB3 2.432 . 3.171 2.497 2.457 2.544 . 0 0 "[ . 1]" 2
372 1 28 THR HA 1 28 THR MG 2.229 . 2.850 2.401 2.321 2.456 . 0 0 "[ . 1]" 2
373 1 12 PRO HD3 1 13 ILE H 3.727 . 5.463 5.579 5.458 5.753 0.290 10 0 "[ . 1]" 2
374 1 4 HIS HE1 1 5 ALA MB 3.475 . 4.984 4.817 4.464 5.006 0.022 3 0 "[ . 1]" 2
375 1 23 SER H 1 26 LYS HA 3.836 . 5.675 4.790 4.717 4.985 . 0 0 "[ . 1]" 2
376 1 5 ALA H 1 27 CYS HB3 3.828 . 5.659 5.596 5.512 5.667 0.008 7 0 "[ . 1]" 2
377 1 4 HIS H 1 7 ALA H 3.876 . 5.754 5.054 4.946 5.284 . 0 0 "[ . 1]" 2
378 1 18 CYS HB3 1 19 CYS H 2.584 . 3.418 2.914 2.851 3.025 . 0 0 "[ . 1]" 2
379 1 7 ALA MB 1 27 CYS H 2.684 . 3.584 3.078 3.003 3.125 . 0 0 "[ . 1]" 2
380 1 18 CYS H 1 22 CYS HB2 3.679 . 5.371 5.389 5.302 5.466 0.095 4 0 "[ . 1]" 2
381 1 17 PRO HG2 1 18 CYS H 3.565 . 5.154 5.037 4.990 5.071 . 0 0 "[ . 1]" 2
382 1 22 CYS H 1 27 CYS HA 3.892 . 5.786 4.624 4.495 4.874 . 0 0 "[ . 1]" 2
383 1 10 SER H 1 14 GLN HB2 3.526 . 5.080 4.731 4.505 5.142 0.062 3 0 "[ . 1]" 2
384 1 16 ILE H 1 17 PRO HD2 4.712 . 7.488 4.304 4.286 4.327 . 0 0 "[ . 1]" 2
385 1 16 ILE H 1 16 ILE HG13 2.662 . 3.548 3.533 3.448 3.607 0.059 3 0 "[ . 1]" 2
386 1 12 PRO HB3 1 13 ILE H 4.217 . 6.440 3.008 2.776 3.358 . 0 0 "[ . 1]" 2
387 1 16 ILE MG 1 17 PRO HD2 2.465 . 3.224 2.929 2.908 2.952 . 0 0 "[ . 1]" 2
388 1 17 PRO HD3 1 17 PRO HG3 2.591 . 3.430 2.294 2.290 2.300 . 0 0 "[ . 1]" 2
389 1 3 LEU HB3 1 7 ALA MB 1.757 . 2.143 1.865 1.811 1.924 . 0 0 "[ . 1]" 2
390 1 26 LYS HB2 1 27 CYS H 2.860 . 3.882 3.827 3.058 4.068 0.186 5 0 "[ . 1]" 2
391 1 18 CYS HB3 1 28 THR H 3.324 . 4.705 4.843 4.804 4.875 0.170 1 0 "[ . 1]" 2
392 1 3 LEU H 1 18 CYS HB3 2.519 . 3.312 3.478 3.446 3.493 0.181 10 0 "[ . 1]" 2
393 1 5 ALA H 1 6 GLY H 3.118 . 4.333 4.441 4.400 4.475 0.142 1 0 "[ . 1]" 2
394 1 14 GLN QE 1 18 CYS H 2.869 . 3.898 3.790 3.762 3.812 . 0 0 "[ . 1]" 2
395 1 18 CYS HB2 1 21 THR H 3.684 . 5.380 5.105 4.983 5.208 . 0 0 "[ . 1]" 2
396 1 10 SER HA 1 11 GLY H 2.415 . 3.144 3.102 3.040 3.205 0.061 5 0 "[ . 1]" 2
397 1 11 GLY H 1 22 CYS HB3 3.951 . 5.902 5.949 5.508 6.037 0.135 6 0 "[ . 1]" 2
398 1 11 GLY H 1 14 GLN HG3 3.572 . 5.167 4.582 4.202 4.844 . 0 0 "[ . 1]" 2
399 1 8 ALA MB 1 9 CYS H 2.382 . 3.091 3.174 3.132 3.218 0.127 6 0 "[ . 1]" 2
400 1 14 GLN HA 1 16 ILE H 3.409 . 4.861 4.922 4.873 4.954 0.093 7 0 "[ . 1]" 2
401 1 16 ILE H 1 16 ILE HG12 2.973 . 4.078 4.182 4.151 4.216 0.138 3 0 "[ . 1]" 2
402 1 13 ILE H 1 13 ILE HG13 3.165 . 4.417 4.415 4.394 4.430 0.013 8 0 "[ . 1]" 2
403 1 14 GLN QE 1 22 CYS HB2 3.679 . 5.371 5.317 5.245 5.383 0.012 3 0 "[ . 1]" 2
404 1 14 GLN QE 1 17 PRO HA 2.822 . 3.817 3.702 3.643 3.757 . 0 0 "[ . 1]" 2
405 1 2 CYS HA 1 17 PRO HD2 3.085 . 4.275 4.053 3.955 4.212 . 0 0 "[ . 1]" 2
406 1 2 CYS HA 1 16 ILE MG 2.283 . 2.934 2.961 2.752 3.061 0.127 1 0 "[ . 1]" 2
407 1 12 PRO HB2 1 12 PRO HD3 3.125 . 4.346 3.875 3.761 3.930 . 0 0 "[ . 1]" 2
408 1 2 CYS HB3 1 17 PRO HD2 3.637 . 5.291 5.304 5.259 5.323 0.032 3 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 20
_Distance_constraint_stats_list.Viol_count 44
_Distance_constraint_stats_list.Viol_total 44.579
_Distance_constraint_stats_list.Viol_max 0.277
_Distance_constraint_stats_list.Viol_rms 0.0611
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0223
_Distance_constraint_stats_list.Viol_average_violations_only 0.1013
_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 3 LEU 0.000 0.000 . 0 "[ . 1]"
1 7 ALA 2.754 0.277 3 0 "[ . 1]"
1 9 CYS 1.604 0.269 2 0 "[ . 1]"
1 17 PRO 0.000 0.000 . 0 "[ . 1]"
1 19 CYS 0.000 0.000 . 0 "[ . 1]"
1 21 THR 0.014 0.012 2 0 "[ . 1]"
1 23 SER 0.086 0.036 9 0 "[ . 1]"
1 25 ARG 1.604 0.269 2 0 "[ . 1]"
1 26 LYS 0.086 0.036 9 0 "[ . 1]"
1 27 CYS 2.754 0.277 3 0 "[ . 1]"
1 28 THR 0.014 0.012 2 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 23 SER O 1 26 LYS H 2.200 . 2.700 2.008 1.842 2.347 . 0 0 "[ . 1]" 3
2 1 21 THR H 1 28 THR O 2.200 . 2.700 1.890 1.728 2.207 0.002 10 0 "[ . 1]" 3
3 1 21 THR O 1 28 THR H 2.200 . 2.700 1.879 1.718 2.001 0.012 2 0 "[ . 1]" 3
4 1 7 ALA H 1 27 CYS O 2.200 . 2.700 2.946 2.921 2.977 0.277 3 0 "[ . 1]" 3
5 1 7 ALA O 1 27 CYS H 2.200 . 2.700 1.701 1.681 1.728 0.049 10 0 "[ . 1]" 3
6 1 21 THR O 1 28 THR N 3.200 2.516 3.927 2.764 2.658 2.863 . 0 0 "[ . 1]" 3
7 1 7 ALA O 1 27 CYS N 3.200 2.516 3.927 2.561 2.524 2.598 . 0 0 "[ . 1]" 3
8 1 7 ALA N 1 27 CYS O 3.200 2.516 3.927 3.855 3.829 3.886 . 0 0 "[ . 1]" 3
9 1 23 SER O 1 26 LYS N 3.200 2.516 3.927 2.794 2.659 3.064 . 0 0 "[ . 1]" 3
10 1 21 THR N 1 28 THR O 3.200 2.516 3.927 2.814 2.689 3.068 . 0 0 "[ . 1]" 3
11 1 9 CYS H 1 25 ARG O 2.200 . 2.700 2.726 2.628 2.760 0.060 2 0 "[ . 1]" 3
12 1 9 CYS N 1 25 ARG O 3.200 2.516 3.927 3.523 3.449 3.552 . 0 0 "[ . 1]" 3
13 1 23 SER H 1 26 LYS O 2.200 . 2.700 1.787 1.694 2.000 0.036 9 0 "[ . 1]" 3
14 1 23 SER N 1 26 LYS O 3.200 2.516 3.927 2.757 2.675 2.973 . 0 0 "[ . 1]" 3
15 1 9 CYS O 1 25 ARG H 2.200 . 2.700 2.820 2.630 2.969 0.269 2 0 "[ . 1]" 3
16 1 9 CYS O 1 25 ARG N 3.200 2.516 3.927 3.175 3.067 3.208 . 0 0 "[ . 1]" 3
17 1 3 LEU H 1 17 PRO O 2.200 . 2.700 2.511 2.450 2.594 . 0 0 "[ . 1]" 3
18 1 3 LEU N 1 17 PRO O 3.200 2.516 3.927 3.365 3.293 3.456 . 0 0 "[ . 1]" 3
19 1 3 LEU O 1 19 CYS H 2.200 . 2.700 1.974 1.930 2.094 . 0 0 "[ . 1]" 3
20 1 3 LEU O 1 19 CYS N 3.200 2.516 3.927 2.784 2.728 2.832 . 0 0 "[ . 1]" 3
stop_
save_
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