NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
381254 |
1iy6   |
5470 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1iy6
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 495
_Distance_constraint_stats_list.Viol_count 797
_Distance_constraint_stats_list.Viol_total 9096.810
_Distance_constraint_stats_list.Viol_max 6.555
_Distance_constraint_stats_list.Viol_rms 0.5048
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0817
_Distance_constraint_stats_list.Viol_average_violations_only 0.7609
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 2 VAL 0.177 0.177 2 0 "[ . 1 .]"
1 3 SER 0.177 0.177 2 0 "[ . 1 .]"
1 4 VAL 0.015 0.015 9 0 "[ . 1 .]"
1 5 ASP 0.017 0.017 13 0 "[ . 1 .]"
1 6 CYS 0.143 0.088 13 0 "[ . 1 .]"
1 7 SER 1.578 0.160 10 0 "[ . 1 .]"
1 8 GLU 2.229 0.434 14 0 "[ . 1 .]"
1 9 TYR 0.985 0.434 14 0 "[ . 1 .]"
1 10 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 11 LYS 1.359 0.458 12 0 "[ . 1 .]"
1 12 CYS 1.661 0.458 12 0 "[ . 1 .]"
1 13 ALA 0.302 0.151 14 0 "[ . 1 .]"
1 14 CYS 0.976 0.122 12 0 "[ . 1 .]"
1 15 THR 1.016 0.122 12 0 "[ . 1 .]"
1 16 MET 0.526 0.070 8 0 "[ . 1 .]"
1 17 GLU 0.483 0.070 8 0 "[ . 1 .]"
1 18 TYR 1.799 0.220 11 0 "[ . 1 .]"
1 19 ARG 579.432 6.555 3 15 [**+*-**********]
1 20 PRO 23.896 2.471 11 15 [*-********+****]
1 22 CYS 184.332 6.555 3 15 [**+*******-****]
1 23 GLY 1.025 0.150 1 0 "[ . 1 .]"
1 24 SER 2.688 0.196 1 0 "[ . 1 .]"
1 25 ASP 1.255 0.072 12 0 "[ . 1 .]"
1 26 ASN 0.857 0.072 12 0 "[ . 1 .]"
1 27 LYS 1.383 0.150 1 0 "[ . 1 .]"
1 28 THR 0.075 0.037 3 0 "[ . 1 .]"
1 29 TYR 86.807 4.415 15 15 [****-*********+]
1 30 GLY 0.061 0.024 13 0 "[ . 1 .]"
1 31 ASN 1.743 0.077 11 0 "[ . 1 .]"
1 32 LYS 15.812 2.741 3 10 "[* +*-* *** * *]"
1 33 CYS 1.419 0.130 14 0 "[ . 1 .]"
1 34 ASN 2.797 0.261 10 0 "[ . 1 .]"
1 35 PHE 59.919 3.556 5 15 [*-**+**********]
1 36 CYS 29.132 4.115 3 13 "[**+***- ***** *]"
1 37 CYS 1.510 0.089 13 0 "[ . 1 .]"
1 38 ALA 1.276 0.134 11 0 "[ . 1 .]"
1 39 VAL 1.506 0.084 11 0 "[ . 1 .]"
1 40 VAL 0.706 0.063 14 0 "[ . 1 .]"
1 41 GLU 0.195 0.084 11 0 "[ . 1 .]"
1 42 SER 0.000 0.000 . 0 "[ . 1 .]"
1 43 ASN 0.555 0.106 14 0 "[ . 1 .]"
1 44 GLY 0.024 0.024 8 0 "[ . 1 .]"
1 45 THR 0.527 0.075 11 0 "[ . 1 .]"
1 46 LEU 0.499 0.134 11 0 "[ . 1 .]"
1 47 THR 1.250 0.208 9 0 "[ . 1 .]"
1 48 LEU 82.269 5.543 4 15 [***+-**********]
1 49 SER 0.428 0.082 9 0 "[ . 1 .]"
1 50 HIS 1.975 0.334 9 0 "[ . 1 .]"
1 51 PHE 31.085 3.283 9 10 "[ * ****+* -* *]"
1 52 GLY 75.972 3.572 6 15 [*****+*********]
1 53 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 54 CYS 0.000 0.000 . 0 "[ . 1 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 10 PRO QB 1 40 VAL MG2 4.000 . 7.400 3.054 1.818 4.448 . 0 0 "[ . 1 .]" 1
2 1 10 PRO QD 1 40 VAL MG2 3.000 . 6.400 3.337 2.559 4.152 . 0 0 "[ . 1 .]" 1
3 1 17 GLU H 1 31 ASN HB3 5.000 . 5.000 4.619 4.013 4.998 . 0 0 "[ . 1 .]" 1
4 1 17 GLU H 1 31 ASN QD 4.000 . 5.000 3.402 2.259 4.417 . 0 0 "[ . 1 .]" 1
5 1 18 TYR QE 1 30 GLY QA 3.500 . 6.900 4.729 3.315 5.567 . 0 0 "[ . 1 .]" 1
6 1 19 ARG H 1 19 ARG QB 2.800 . 3.800 2.863 2.453 3.274 . 0 0 "[ . 1 .]" 1
7 1 20 PRO QG 1 53 LYS H 4.500 . 5.500 3.500 2.591 4.305 . 0 0 "[ . 1 .]" 1
8 1 10 PRO QD 1 40 VAL HB 5.000 . 6.000 5.166 4.733 5.395 . 0 0 "[ . 1 .]" 1
9 1 1 ALA MB 1 2 VAL H 2.000 . 6.000 3.038 2.219 3.732 . 0 0 "[ . 1 .]" 1
10 1 2 VAL H 1 2 VAL QG 2.000 . 6.000 2.236 1.829 3.300 . 0 0 "[ . 1 .]" 1
11 1 2 VAL HB 1 48 LEU QD 2.000 . 7.500 4.241 2.923 5.974 . 0 0 "[ . 1 .]" 1
12 1 2 VAL QG 1 3 SER QB 2.000 . 7.500 3.951 2.714 4.718 . 0 0 "[ . 1 .]" 1
13 1 2 VAL QG 1 48 LEU H 2.000 . 9.000 4.133 2.663 6.466 . 0 0 "[ . 1 .]" 1
14 1 2 VAL QG 1 48 LEU QD 2.000 . 10.000 2.834 1.897 4.026 . 0 0 "[ . 1 .]" 1
15 1 2 VAL HA 1 3 SER H 2.000 . 3.000 2.484 2.190 3.177 0.177 2 0 "[ . 1 .]" 1
16 1 2 VAL HB 1 3 SER H 2.000 . 5.500 3.739 2.030 4.576 . 0 0 "[ . 1 .]" 1
17 1 3 SER H 1 3 SER QB 2.000 . 4.500 2.817 2.234 3.552 . 0 0 "[ . 1 .]" 1
18 1 3 SER HA 1 48 LEU QD 2.000 . 9.000 6.483 4.627 7.185 . 0 0 "[ . 1 .]" 1
19 1 3 SER HA 1 4 VAL H 2.000 . 3.000 2.422 2.190 2.977 . 0 0 "[ . 1 .]" 1
20 1 3 SER QB 1 4 VAL H 2.000 . 4.500 3.517 2.017 4.010 . 0 0 "[ . 1 .]" 1
21 1 4 VAL H 1 4 VAL HB 2.000 . 3.500 3.225 2.921 3.485 . 0 0 "[ . 1 .]" 1
22 1 4 VAL H 1 4 VAL MG1 2.000 . 5.000 2.113 1.982 2.320 . 0 0 "[ . 1 .]" 1
23 1 4 VAL H 1 4 VAL MG2 2.000 . 6.000 3.898 3.818 4.000 . 0 0 "[ . 1 .]" 1
24 1 4 VAL HB 1 35 PHE QE 2.000 . 7.500 4.009 2.385 5.784 . 0 0 "[ . 1 .]" 1
25 1 4 VAL HB 1 48 LEU QD 2.000 . 9.000 4.762 3.694 5.804 . 0 0 "[ . 1 .]" 1
26 1 4 VAL MG1 1 5 ASP H 2.000 . 5.500 3.821 3.210 4.222 . 0 0 "[ . 1 .]" 1
27 1 4 VAL MG2 1 5 ASP H 2.000 . 5.000 2.392 1.812 3.477 . 0 0 "[ . 1 .]" 1
28 1 4 VAL MG1 1 35 PHE QD 2.000 . 9.000 4.144 2.310 5.783 . 0 0 "[ . 1 .]" 1
29 1 4 VAL MG2 1 35 PHE QD 2.000 . 9.000 2.970 1.849 4.095 . 0 0 "[ . 1 .]" 1
30 1 4 VAL MG1 1 35 PHE QE 2.000 . 9.000 3.065 2.026 4.577 . 0 0 "[ . 1 .]" 1
31 1 4 VAL MG2 1 35 PHE QE 2.000 . 9.000 2.974 1.785 4.768 0.015 9 0 "[ . 1 .]" 1
32 1 4 VAL MG1 1 48 LEU QD 2.000 . 9.000 4.808 3.256 5.365 . 0 0 "[ . 1 .]" 1
33 1 4 VAL HA 1 5 ASP H 2.000 . 2.500 2.282 2.193 2.456 . 0 0 "[ . 1 .]" 1
34 1 4 VAL HB 1 5 ASP H 2.000 . 5.000 4.196 3.930 4.617 . 0 0 "[ . 1 .]" 1
35 1 5 ASP H 1 5 ASP QB 2.000 . 4.500 2.691 2.223 3.412 . 0 0 "[ . 1 .]" 1
36 1 5 ASP HA 1 7 SER H 2.000 . 5.000 3.746 3.284 4.340 . 0 0 "[ . 1 .]" 1
37 1 4 VAL MG2 1 6 CYS H 2.000 . 7.500 3.596 2.645 4.735 . 0 0 "[ . 1 .]" 1
38 1 5 ASP HA 1 6 CYS H 2.000 . 2.500 2.298 2.183 2.517 0.017 13 0 "[ . 1 .]" 1
39 1 6 CYS H 1 6 CYS QB 2.000 . 4.500 2.672 2.467 3.011 . 0 0 "[ . 1 .]" 1
40 1 6 CYS H 1 7 SER H 2.000 . 3.000 2.591 1.957 3.009 0.009 7 0 "[ . 1 .]" 1
41 1 6 CYS H 1 7 SER QB 2.000 . 5.500 4.413 3.785 4.969 . 0 0 "[ . 1 .]" 1
42 1 6 CYS HA 1 9 TYR QD 2.000 . 6.500 3.873 3.124 5.125 . 0 0 "[ . 1 .]" 1
43 1 6 CYS HA 1 9 TYR QE 2.000 . 6.500 5.216 2.021 5.901 . 0 0 "[ . 1 .]" 1
44 1 6 CYS QB 1 39 VAL MG1 2.000 . 7.000 3.529 2.127 4.738 . 0 0 "[ . 1 .]" 1
45 1 6 CYS QB 1 39 VAL MG2 2.000 . 7.000 4.329 3.013 5.107 . 0 0 "[ . 1 .]" 1
46 1 5 ASP QB 1 7 SER H 2.000 . 6.500 3.886 2.784 4.893 . 0 0 "[ . 1 .]" 1
47 1 6 CYS HA 1 7 SER H 2.000 . 3.000 2.863 2.619 3.088 0.088 13 0 "[ . 1 .]" 1
48 1 6 CYS QB 1 7 SER H 2.000 . 5.500 3.817 3.627 3.926 . 0 0 "[ . 1 .]" 1
49 1 7 SER H 1 7 SER QB 2.000 . 4.500 2.442 2.086 2.836 . 0 0 "[ . 1 .]" 1
50 1 7 SER H 1 8 GLU H 2.000 . 4.000 3.742 2.795 4.160 0.160 10 0 "[ . 1 .]" 1
51 1 6 CYS HA 1 8 GLU H 2.000 . 5.000 4.320 2.987 4.995 . 0 0 "[ . 1 .]" 1
52 1 7 SER HA 1 8 GLU H 2.000 . 3.000 2.536 2.252 3.096 0.096 2 0 "[ . 1 .]" 1
53 1 7 SER QB 1 8 GLU H 2.000 . 4.500 3.870 3.692 4.043 . 0 0 "[ . 1 .]" 1
54 1 8 GLU H 1 8 GLU QB 2.000 . 4.500 3.075 2.715 3.455 . 0 0 "[ . 1 .]" 1
55 1 8 GLU H 1 8 GLU QG 2.000 . 6.500 3.422 2.231 4.194 . 0 0 "[ . 1 .]" 1
56 1 8 GLU H 1 9 TYR H 2.000 . 3.000 2.530 1.802 3.099 0.099 10 0 "[ . 1 .]" 1
57 1 8 GLU QG 1 10 PRO QD 2.000 . 8.000 4.046 2.822 5.497 . 0 0 "[ . 1 .]" 1
58 1 8 GLU HA 1 9 TYR H 2.000 . 3.000 2.794 2.505 3.434 0.434 14 0 "[ . 1 .]" 1
59 1 8 GLU QB 1 9 TYR H 2.000 . 5.500 3.836 2.819 4.065 . 0 0 "[ . 1 .]" 1
60 1 9 TYR H 1 9 TYR HB3 2.000 . 3.500 3.161 2.740 3.619 0.119 12 0 "[ . 1 .]" 1
61 1 9 TYR H 1 10 PRO QD 2.000 . 6.500 2.650 2.220 3.437 . 0 0 "[ . 1 .]" 1
62 1 9 TYR HA 1 9 TYR QD 2.000 . 6.500 2.680 1.851 3.699 . 0 0 "[ . 1 .]" 1
63 1 9 TYR HA 1 10 PRO QG 2.000 . 5.500 4.157 3.840 4.363 . 0 0 "[ . 1 .]" 1
64 1 9 TYR HA 1 10 PRO QD 2.000 . 5.000 2.223 1.903 2.457 . 0 0 "[ . 1 .]" 1
65 1 9 TYR HA 1 11 LYS QG 2.000 . 6.500 4.323 3.214 5.737 . 0 0 "[ . 1 .]" 1
66 1 9 TYR QD 1 33 CYS HB2 2.000 . 7.500 5.603 4.533 6.621 . 0 0 "[ . 1 .]" 1
67 1 9 TYR QD 1 33 CYS HA 2.000 . 7.000 4.258 2.660 6.148 . 0 0 "[ . 1 .]" 1
68 1 9 TYR QE 1 33 CYS HB2 2.000 . 7.500 4.745 2.496 5.810 . 0 0 "[ . 1 .]" 1
69 1 9 TYR QE 1 33 CYS HA 2.000 . 7.000 4.302 2.157 5.527 . 0 0 "[ . 1 .]" 1
70 1 10 PRO QG 1 40 VAL MG1 2.000 . 6.900 3.224 2.519 4.028 . 0 0 "[ . 1 .]" 1
71 1 10 PRO QG 1 40 VAL MG2 2.000 . 7.700 3.821 2.238 5.061 . 0 0 "[ . 1 .]" 1
72 1 10 PRO QD 1 11 LYS H 2.000 . 5.500 4.578 3.256 4.982 . 0 0 "[ . 1 .]" 1
73 1 11 LYS H 1 12 CYS H 2.000 . 3.500 3.563 3.491 3.958 0.458 12 0 "[ . 1 .]" 1
74 1 11 LYS HA 1 12 CYS H 2.000 . 2.500 2.307 2.203 2.901 0.401 12 0 "[ . 1 .]" 1
75 1 11 LYS QB 1 12 CYS H 2.000 . 4.500 3.642 1.831 3.954 . 0 0 "[ . 1 .]" 1
76 1 12 CYS H 1 12 CYS QB 2.000 . 4.500 2.531 2.143 3.102 . 0 0 "[ . 1 .]" 1
77 1 12 CYS H 1 13 ALA H 2.000 . 3.000 2.884 2.650 3.151 0.151 14 0 "[ . 1 .]" 1
78 1 12 CYS HA 1 13 ALA H 2.000 . 3.000 2.904 2.489 3.045 0.045 3 0 "[ . 1 .]" 1
79 1 13 ALA H 1 13 ALA MB 2.000 . 4.500 2.518 2.234 2.725 . 0 0 "[ . 1 .]" 1
80 1 13 ALA HA 1 14 CYS H 2.000 . 3.500 2.603 2.328 3.136 . 0 0 "[ . 1 .]" 1
81 1 13 ALA MB 1 14 CYS H 2.000 . 4.500 3.681 3.480 3.734 . 0 0 "[ . 1 .]" 1
82 1 14 CYS H 1 14 CYS HB3 2.000 . 4.000 3.653 3.462 3.826 . 0 0 "[ . 1 .]" 1
83 1 14 CYS H 1 14 CYS HB2 2.000 . 2.800 2.518 2.252 2.816 0.016 3 0 "[ . 1 .]" 1
84 1 14 CYS HB3 1 31 ASN QD 2.000 . 5.000 3.176 2.294 4.386 . 0 0 "[ . 1 .]" 1
85 1 14 CYS HB2 1 31 ASN QD 2.000 . 5.000 2.920 1.860 4.201 . 0 0 "[ . 1 .]" 1
86 1 14 CYS HB3 1 33 CYS QB 2.000 . 5.000 2.929 2.377 3.348 . 0 0 "[ . 1 .]" 1
87 1 14 CYS HB2 1 33 CYS QB 2.000 . 5.000 2.571 1.867 3.708 . 0 0 "[ . 1 .]" 1
88 1 14 CYS HB2 1 34 ASN QD 2.000 . 6.000 3.932 3.118 4.833 . 0 0 "[ . 1 .]" 1
89 1 14 CYS HA 1 15 THR H 2.000 . 2.500 2.427 2.222 2.616 0.116 9 0 "[ . 1 .]" 1
90 1 14 CYS HB3 1 15 THR H 2.000 . 2.800 2.520 2.034 2.922 0.122 12 0 "[ . 1 .]" 1
91 1 14 CYS HB2 1 15 THR H 2.000 . 4.000 3.669 3.119 4.017 0.017 12 0 "[ . 1 .]" 1
92 1 15 THR H 1 16 MET H 2.000 . 4.000 2.930 1.899 4.056 0.056 5 0 "[ . 1 .]" 1
93 1 15 THR H 1 31 ASN QD 2.000 . 6.500 4.244 3.015 5.802 . 0 0 "[ . 1 .]" 1
94 1 15 THR H 1 33 CYS QB 2.000 . 6.500 5.037 4.601 5.636 . 0 0 "[ . 1 .]" 1
95 1 15 THR HB 1 31 ASN QD 2.000 . 7.000 5.453 4.254 6.328 . 0 0 "[ . 1 .]" 1
96 1 16 MET H 1 16 MET QB 2.000 . 4.500 2.637 2.155 2.896 . 0 0 "[ . 1 .]" 1
97 1 16 MET H 1 16 MET QG 2.000 . 6.500 3.331 2.019 4.180 . 0 0 "[ . 1 .]" 1
98 1 16 MET H 1 17 GLU H 2.000 . 3.000 2.632 2.158 3.025 0.025 7 0 "[ . 1 .]" 1
99 1 16 MET HA 1 31 ASN QD 2.000 . 6.500 4.446 3.057 5.825 . 0 0 "[ . 1 .]" 1
100 1 16 MET HA 1 17 GLU H 2.000 . 3.500 3.242 2.694 3.570 0.070 8 0 "[ . 1 .]" 1
101 1 17 GLU H 1 17 GLU QB 2.000 . 4.500 2.221 2.099 2.518 . 0 0 "[ . 1 .]" 1
102 1 17 GLU H 1 17 GLU QG 2.000 . 4.500 3.776 2.598 4.061 . 0 0 "[ . 1 .]" 1
103 1 17 GLU QG 1 19 ARG QG 2.000 . 5.500 3.535 2.148 4.465 . 0 0 "[ . 1 .]" 1
104 1 17 GLU QB 1 31 ASN QD 2.000 . 8.000 3.393 1.941 4.615 . 0 0 "[ . 1 .]" 1
105 1 17 GLU QG 1 31 ASN QB 2.000 . 8.000 3.631 2.044 4.939 . 0 0 "[ . 1 .]" 1
106 1 17 GLU QG 1 31 ASN QD 2.000 . 8.000 4.699 2.857 5.747 . 0 0 "[ . 1 .]" 1
107 1 17 GLU HA 1 18 TYR H 2.000 . 2.500 2.314 2.205 2.514 0.014 11 0 "[ . 1 .]" 1
108 1 17 GLU QB 1 18 TYR H 2.000 . 4.500 3.354 2.525 3.945 . 0 0 "[ . 1 .]" 1
109 1 17 GLU QG 1 18 TYR H 2.000 . 5.500 2.628 1.991 3.550 . 0 0 "[ . 1 .]" 1
110 1 18 TYR H 1 18 TYR HB3 2.000 . 3.000 2.910 2.782 3.020 0.020 9 0 "[ . 1 .]" 1
111 1 18 TYR H 1 18 TYR HB2 2.000 . 3.500 2.591 2.398 3.301 . 0 0 "[ . 1 .]" 1
112 1 18 TYR H 1 18 TYR QD 2.000 . 9.000 4.218 4.054 4.338 . 0 0 "[ . 1 .]" 1
113 1 18 TYR HA 1 18 TYR QD 2.000 . 7.500 2.629 1.865 2.998 . 0 0 "[ . 1 .]" 1
114 1 18 TYR HA 1 19 ARG HE 2.000 . 5.000 4.487 3.851 5.041 0.041 9 0 "[ . 1 .]" 1
115 1 18 TYR HA 1 31 ASN QD 2.000 . 6.500 4.306 3.066 5.535 . 0 0 "[ . 1 .]" 1
116 1 18 TYR QB 1 19 ARG HE 2.000 . 6.500 4.060 3.055 5.131 . 0 0 "[ . 1 .]" 1
117 1 18 TYR QE 1 19 ARG HA 2.000 . 6.500 5.436 4.853 5.978 . 0 0 "[ . 1 .]" 1
118 1 18 TYR QE 1 20 PRO HA 2.000 . 6.500 5.086 4.238 5.808 . 0 0 "[ . 1 .]" 1
119 1 18 TYR QE 1 20 PRO QB 2.000 . 9.000 3.640 2.841 4.351 . 0 0 "[ . 1 .]" 1
120 1 18 TYR QE 1 20 PRO QG 2.000 . 9.000 3.098 2.065 4.435 . 0 0 "[ . 1 .]" 1
121 1 18 TYR HA 1 19 ARG H 2.000 . 2.500 2.199 2.133 2.646 0.146 11 0 "[ . 1 .]" 1
122 1 18 TYR HB3 1 19 ARG H 2.000 . 4.000 4.103 4.007 4.220 0.220 11 0 "[ . 1 .]" 1
123 1 18 TYR HB2 1 19 ARG H 2.000 . 5.000 4.552 4.490 4.605 . 0 0 "[ . 1 .]" 1
124 1 17 GLU QG 1 19 ARG H 2.000 . 6.500 4.625 3.658 5.822 . 0 0 "[ . 1 .]" 1
125 1 19 ARG H 1 19 ARG QG 2.000 . 5.500 3.351 2.264 4.352 . 0 0 "[ . 1 .]" 1
126 1 19 ARG H 1 19 ARG HE 2.000 . 4.000 3.919 3.245 4.104 0.104 9 0 "[ . 1 .]" 1
127 1 19 ARG H 1 20 PRO QD 2.000 . 6.500 3.284 2.850 4.016 . 0 0 "[ . 1 .]" 1
128 1 19 ARG H 1 30 GLY QA 2.000 . 6.500 3.874 3.116 4.388 . 0 0 "[ . 1 .]" 1
129 1 19 ARG H 1 31 ASN HA 2.000 . 5.000 3.178 2.546 4.046 . 0 0 "[ . 1 .]" 1
130 1 19 ARG H 1 31 ASN QB 2.000 . 6.500 2.969 2.534 3.835 . 0 0 "[ . 1 .]" 1
131 1 19 ARG H 1 31 ASN QD 2.000 . 6.500 4.418 3.849 5.352 . 0 0 "[ . 1 .]" 1
132 1 19 ARG HA 1 20 PRO QD 2.000 . 6.500 1.912 1.867 1.990 . 0 0 "[ . 1 .]" 1
133 1 19 ARG QB 1 31 ASN HA 2.000 . 6.500 2.067 1.812 2.682 . 0 0 "[ . 1 .]" 1
134 1 19 ARG HE 1 19 ARG QG 2.000 . 5.500 2.712 2.082 3.139 . 0 0 "[ . 1 .]" 1
135 1 19 ARG QD 1 19 ARG QG 2.000 . 9.000 2.013 1.936 2.079 . 0 0 "[ . 1 .]" 1
136 1 20 PRO HA 1 30 GLY QA 2.000 . 5.500 3.685 3.419 3.930 . 0 0 "[ . 1 .]" 1
137 1 20 PRO QB 1 30 GLY QA 2.000 . 6.500 4.567 3.997 4.761 . 0 0 "[ . 1 .]" 1
138 1 20 PRO QB 1 52 GLY QA 2.000 . 8.000 3.161 1.893 4.185 . 0 0 "[ . 1 .]" 1
139 1 20 PRO QB 1 53 LYS HA 2.000 . 6.500 2.990 2.325 4.450 . 0 0 "[ . 1 .]" 1
140 1 20 PRO QG 1 52 GLY QA 2.000 . 8.000 2.910 1.989 4.090 . 0 0 "[ . 1 .]" 1
141 1 20 PRO QG 1 53 LYS HA 2.000 . 6.500 4.613 4.113 5.888 . 0 0 "[ . 1 .]" 1
142 1 19 ARG H 1 20 PRO HA 2.800 . 2.800 4.393 4.135 5.271 2.471 11 15 [*-********+****] 1
143 1 19 ARG H 1 19 ARG QD 4.000 . 6.400 4.466 3.372 5.185 . 0 0 "[ . 1 .]" 1
144 1 19 ARG H 1 29 TYR QB 5.000 . 5.000 6.073 4.378 6.424 1.424 7 14 "[-*****+***** **]" 1
145 1 19 ARG HA 1 22 CYS H 2.500 . 2.500 8.543 8.119 9.055 6.555 3 15 [**+**********-*] 1
146 1 19 ARG HA 1 48 LEU QD 5.000 . 7.400 7.517 6.785 8.489 1.089 2 2 "[ + - 1 .]" 1
147 1 19 ARG HA 1 52 GLY H 3.500 . 3.500 6.793 6.377 7.072 3.572 6 15 [*****+*****-***] 1
148 1 19 ARG QB 1 22 CYS H 3.500 . 4.500 7.558 7.236 7.895 3.395 12 15 [**********-+***] 1
149 1 19 ARG QB 1 29 TYR H 5.000 . 6.000 6.669 5.756 7.114 1.114 6 11 "[ ***-+**** * *]" 1
150 1 19 ARG QB 1 35 PHE QB 5.000 . 6.000 5.703 5.064 6.410 0.410 3 0 "[ . 1 .]" 1
151 1 19 ARG QB 1 35 PHE QD 3.500 . 6.900 7.082 6.477 7.624 0.724 3 3 "[ -+ * 1 .]" 1
152 1 19 ARG QB 1 52 GLY H 5.000 . 6.000 6.547 5.963 6.971 0.971 4 8 "[ * +.-** * **]" 1
153 1 19 ARG QD 1 22 CYS H 5.500 . 7.900 9.334 7.020 10.714 2.814 10 13 "[** *****+-****]" 1
154 1 19 ARG QD 1 31 ASN H 5.500 . 7.900 7.066 6.089 7.891 . 0 0 "[ . 1 .]" 1
155 1 19 ARG QD 1 32 LYS H 5.000 . 7.400 4.531 2.788 6.835 . 0 0 "[ . 1 .]" 1
156 1 19 ARG QD 1 32 LYS HA 3.500 . 5.900 6.668 5.221 8.641 2.741 3 10 "[* +*** -** * *]" 1
157 1 19 ARG QD 1 35 PHE QB 4.000 . 6.400 7.567 6.401 8.964 2.564 3 12 "[**+*** ***-* *]" 1
158 1 19 ARG QD 1 35 PHE QD 3.000 . 6.400 8.854 7.685 9.956 3.556 5 15 [****+**-*******] 1
159 1 19 ARG QD 1 36 CYS H 5.500 . 7.900 9.816 8.209 12.015 4.115 3 13 "[**+***- ***** *]" 1
160 1 19 ARG QD 1 48 LEU QD 3.500 . 8.300 7.145 5.541 8.656 0.356 5 0 "[ . 1 .]" 1
161 1 19 ARG QD 1 51 PHE QD 5.000 . 5.400 6.075 3.195 8.523 3.123 9 8 "[ * ****+* - .]" 1
162 1 19 ARG QD 1 51 PHE QE 5.000 . 7.400 5.647 2.664 8.248 0.848 6 1 "[ .+ 1 .]" 1
163 1 19 ARG QD 1 52 GLY H 4.500 . 6.900 7.939 5.506 9.563 2.663 10 12 "[-* *****+ ****]" 1
164 1 22 CYS H 1 22 CYS QB 2.800 . 3.800 2.339 2.182 2.767 . 0 0 "[ . 1 .]" 1
165 1 22 CYS H 1 23 GLY H 5.000 . 5.000 4.065 3.822 4.425 . 0 0 "[ . 1 .]" 1
166 1 22 CYS H 1 48 LEU QD 5.000 . 7.400 2.916 1.918 3.480 . 0 0 "[ . 1 .]" 1
167 1 22 CYS HA 1 23 GLY H 2.500 . 2.500 2.304 2.167 2.418 . 0 0 "[ . 1 .]" 1
168 1 22 CYS HA 1 29 TYR H 5.000 . 5.000 3.926 2.874 4.277 . 0 0 "[ . 1 .]" 1
169 1 22 CYS QB 1 23 GLY H 5.000 . 6.000 3.951 3.744 4.069 . 0 0 "[ . 1 .]" 1
170 1 22 CYS QB 1 50 HIS H 3.500 . 4.500 2.535 1.996 3.308 . 0 0 "[ . 1 .]" 1
171 1 22 CYS QB 1 50 HIS HE1 3.500 . 4.500 3.618 2.907 4.129 . 0 0 "[ . 1 .]" 1
172 1 22 CYS QB 1 54 CYS H 4.000 . 5.000 3.802 2.176 4.551 . 0 0 "[ . 1 .]" 1
173 1 22 CYS QB 1 54 CYS HA 3.500 . 4.500 3.596 2.505 4.128 . 0 0 "[ . 1 .]" 1
174 1 23 GLY H 1 27 LYS H 3.500 . 3.500 3.421 3.043 3.650 0.150 1 0 "[ . 1 .]" 1
175 1 23 GLY H 1 27 LYS HA 5.000 . 5.000 5.027 4.824 5.106 0.106 3 0 "[ . 1 .]" 1
176 1 23 GLY H 1 29 TYR QE 4.000 . 4.000 3.348 1.837 3.983 . 0 0 "[ . 1 .]" 1
177 1 23 GLY QA 1 24 SER H 3.500 . 4.500 2.214 2.168 2.242 . 0 0 "[ . 1 .]" 1
178 1 23 GLY QA 1 35 PHE QD 3.000 . 4.000 3.519 3.269 3.636 . 0 0 "[ . 1 .]" 1
179 1 23 GLY QA 1 35 PHE QE 3.000 . 6.400 2.380 1.920 3.013 . 0 0 "[ . 1 .]" 1
180 1 23 GLY QA 1 48 LEU QB 5.000 . 7.000 3.816 3.275 4.199 . 0 0 "[ . 1 .]" 1
181 1 23 GLY QA 1 48 LEU QD 4.500 . 7.900 2.496 1.970 3.464 . 0 0 "[ . 1 .]" 1
182 1 24 SER H 1 24 SER QB 3.500 . 4.500 2.190 2.069 2.324 . 0 0 "[ . 1 .]" 1
183 1 24 SER H 1 25 ASP H 2.800 . 2.800 2.808 2.695 2.845 0.045 12 0 "[ . 1 .]" 1
184 1 24 SER H 1 35 PHE QE 3.500 . 3.500 3.538 3.494 3.660 0.160 2 0 "[ . 1 .]" 1
185 1 24 SER H 1 46 LEU MD1 5.000 . 7.400 4.738 3.766 5.736 . 0 0 "[ . 1 .]" 1
186 1 24 SER H 1 46 LEU MD2 5.000 . 7.400 4.595 3.687 5.458 . 0 0 "[ . 1 .]" 1
187 1 24 SER H 1 48 LEU H 3.500 . 3.500 3.606 3.540 3.696 0.196 1 0 "[ . 1 .]" 1
188 1 24 SER H 1 48 LEU HA 3.500 . 3.500 2.359 2.006 2.958 . 0 0 "[ . 1 .]" 1
189 1 24 SER H 1 48 LEU QD 5.500 . 6.700 3.847 3.351 4.556 . 0 0 "[ . 1 .]" 1
190 1 24 SER H 1 49 SER QB 5.000 . 6.000 3.489 2.888 4.636 . 0 0 "[ . 1 .]" 1
191 1 24 SER HA 1 25 ASP H 4.000 . 4.000 3.434 3.377 3.466 . 0 0 "[ . 1 .]" 1
192 1 24 SER HA 1 26 ASN H 3.500 . 3.500 3.292 3.135 3.362 . 0 0 "[ . 1 .]" 1
193 1 24 SER HA 1 49 SER QB 3.000 . 4.000 2.161 1.724 3.500 0.076 2 0 "[ . 1 .]" 1
194 1 25 ASP H 1 25 ASP HB3 2.800 . 2.800 2.595 2.407 2.756 . 0 0 "[ . 1 .]" 1
195 1 25 ASP H 1 25 ASP HB2 4.000 . 4.000 3.644 3.604 3.677 . 0 0 "[ . 1 .]" 1
196 1 25 ASP H 1 26 ASN H 2.800 . 2.800 2.805 2.655 2.872 0.072 12 0 "[ . 1 .]" 1
197 1 25 ASP H 1 27 LYS H 5.000 . 5.000 3.563 3.384 3.704 . 0 0 "[ . 1 .]" 1
198 1 25 ASP H 1 46 LEU MD1 4.000 . 6.400 3.523 2.604 4.319 . 0 0 "[ . 1 .]" 1
199 1 25 ASP HB3 1 26 ASN H 4.500 . 4.500 4.478 4.284 4.560 0.060 8 0 "[ . 1 .]" 1
200 1 25 ASP HB2 1 26 ASN H 4.500 . 4.500 4.488 4.433 4.516 0.016 10 0 "[ . 1 .]" 1
201 1 25 ASP HB3 1 27 LYS H 5.000 . 5.000 4.958 4.685 5.058 0.058 6 0 "[ . 1 .]" 1
202 1 25 ASP HB2 1 27 LYS H 5.000 . 5.000 4.787 4.594 5.000 . 0 0 "[ . 1 .]" 1
203 1 25 ASP HB3 1 47 THR H 5.000 . 5.000 4.457 3.376 5.066 0.066 9 0 "[ . 1 .]" 1
204 1 26 ASN H 1 26 ASN HA 2.500 . 2.500 2.346 2.339 2.358 . 0 0 "[ . 1 .]" 1
205 1 26 ASN H 1 26 ASN HB3 4.000 . 4.000 3.904 3.656 4.043 0.043 2 0 "[ . 1 .]" 1
206 1 26 ASN H 1 26 ASN HB2 4.000 . 4.000 3.114 2.998 3.230 . 0 0 "[ . 1 .]" 1
207 1 26 ASN H 1 27 LYS H 2.800 . 2.800 2.675 2.489 2.822 0.022 5 0 "[ . 1 .]" 1
208 1 27 LYS H 1 27 LYS QB 3.500 . 4.500 2.541 2.319 2.875 . 0 0 "[ . 1 .]" 1
209 1 27 LYS H 1 27 LYS QG 3.500 . 4.500 3.932 3.064 4.189 . 0 0 "[ . 1 .]" 1
210 1 27 LYS H 1 27 LYS QD 5.000 . 6.000 4.517 3.531 4.970 . 0 0 "[ . 1 .]" 1
211 1 27 LYS HA 1 28 THR H 2.500 . 2.500 2.362 2.181 2.537 0.037 3 0 "[ . 1 .]" 1
212 1 27 LYS QB 1 28 THR H 4.000 . 5.000 3.099 2.106 3.667 . 0 0 "[ . 1 .]" 1
213 1 27 LYS QG 1 28 THR H 5.000 . 6.000 2.657 1.827 4.153 . 0 0 "[ . 1 .]" 1
214 1 27 LYS QD 1 28 THR H 3.500 . 4.500 3.230 1.861 4.113 . 0 0 "[ . 1 .]" 1
215 1 28 THR H 1 28 THR HB 3.500 . 3.500 2.510 2.223 2.740 . 0 0 "[ . 1 .]" 1
216 1 28 THR H 1 28 THR MG 4.000 . 5.000 3.793 3.636 3.905 . 0 0 "[ . 1 .]" 1
217 1 28 THR H 1 29 TYR H 5.000 . 5.000 4.423 4.159 4.641 . 0 0 "[ . 1 .]" 1
218 1 28 THR HB 1 29 TYR H 5.000 . 5.000 4.190 3.607 4.461 . 0 0 "[ . 1 .]" 1
219 1 28 THR MG 1 29 TYR H 4.000 . 5.000 2.493 1.797 3.118 0.003 13 0 "[ . 1 .]" 1
220 1 28 THR MG 1 30 GLY H 5.500 . 6.500 4.643 4.025 5.043 . 0 0 "[ . 1 .]" 1
221 1 28 THR MG 1 53 LYS H 5.500 . 6.500 4.528 3.328 5.225 . 0 0 "[ . 1 .]" 1
222 1 29 TYR H 1 29 TYR QB 3.500 . 3.500 2.376 2.290 3.030 . 0 0 "[ . 1 .]" 1
223 1 29 TYR H 1 29 TYR QE 4.000 . 6.400 4.853 3.657 5.749 . 0 0 "[ . 1 .]" 1
224 1 29 TYR H 1 30 GLY H 5.000 . 5.000 4.561 4.488 4.610 . 0 0 "[ . 1 .]" 1
225 1 29 TYR HA 1 30 GLY H 2.800 . 2.800 2.306 2.231 2.411 . 0 0 "[ . 1 .]" 1
226 1 29 TYR HA 1 31 ASN H 4.000 . 4.000 3.961 3.277 4.068 0.068 11 0 "[ . 1 .]" 1
227 1 29 TYR QB 1 30 GLY H 5.000 . 5.000 2.853 2.581 3.305 . 0 0 "[ . 1 .]" 1
228 1 29 TYR QD 1 30 GLY H 5.000 . 7.400 3.588 2.447 4.529 . 0 0 "[ . 1 .]" 1
229 1 29 TYR QE 1 35 PHE HA 4.000 . 6.400 3.445 2.069 4.744 . 0 0 "[ . 1 .]" 1
230 1 30 GLY H 1 31 ASN H 3.500 . 3.500 2.514 2.188 2.708 . 0 0 "[ . 1 .]" 1
231 1 30 GLY H 1 34 ASN HB3 4.000 . 4.000 3.166 2.574 3.872 . 0 0 "[ . 1 .]" 1
232 1 30 GLY H 1 34 ASN HB2 3.500 . 3.500 3.295 2.764 3.524 0.024 13 0 "[ . 1 .]" 1
233 1 30 GLY QA 1 31 ASN H 3.500 . 4.500 2.854 2.773 2.930 . 0 0 "[ . 1 .]" 1
234 1 31 ASN H 1 31 ASN HB3 4.000 . 4.000 3.686 3.511 3.775 . 0 0 "[ . 1 .]" 1
235 1 31 ASN H 1 34 ASN HB3 5.000 . 5.000 3.256 2.808 3.974 . 0 0 "[ . 1 .]" 1
236 1 31 ASN H 1 34 ASN HB2 2.800 . 2.800 2.774 2.333 2.862 0.062 2 0 "[ . 1 .]" 1
237 1 31 ASN HA 1 32 LYS H 3.500 . 3.500 2.454 2.343 2.571 . 0 0 "[ . 1 .]" 1
238 1 31 ASN QD 1 34 ASN H 5.000 . 6.000 4.052 3.674 4.298 . 0 0 "[ . 1 .]" 1
239 1 32 LYS H 1 33 CYS H 2.800 . 2.800 2.718 2.631 2.854 0.054 13 0 "[ . 1 .]" 1
240 1 32 LYS H 1 35 PHE QB 5.000 . 5.000 4.474 4.319 4.601 . 0 0 "[ . 1 .]" 1
241 1 32 LYS HA 1 33 CYS H 4.000 . 4.000 3.425 3.393 3.451 . 0 0 "[ . 1 .]" 1
242 1 32 LYS HA 1 35 PHE H 3.500 . 3.500 2.956 2.853 3.058 . 0 0 "[ . 1 .]" 1
243 1 32 LYS HA 1 35 PHE QD 3.500 . 5.900 4.005 3.619 4.206 . 0 0 "[ . 1 .]" 1
244 1 32 LYS HA 1 36 CYS H 4.000 . 4.000 3.873 3.454 4.024 0.024 15 0 "[ . 1 .]" 1
245 1 33 CYS H 1 33 CYS HB3 2.500 . 2.500 2.476 2.187 2.610 0.110 7 0 "[ . 1 .]" 1
246 1 33 CYS H 1 33 CYS HB2 2.800 . 2.800 2.676 2.493 2.930 0.130 14 0 "[ . 1 .]" 1
247 1 33 CYS H 1 34 ASN H 2.500 . 2.500 2.429 2.370 2.503 0.003 4 0 "[ . 1 .]" 1
248 1 33 CYS HB3 1 34 ASN H 2.800 . 2.800 2.722 2.645 2.798 . 0 0 "[ . 1 .]" 1
249 1 33 CYS HB2 1 34 ASN H 4.000 . 4.000 3.936 3.814 4.071 0.071 15 0 "[ . 1 .]" 1
250 1 34 ASN H 1 34 ASN HB3 3.000 . 3.000 3.079 3.027 3.261 0.261 10 0 "[ . 1 .]" 1
251 1 34 ASN H 1 34 ASN HB2 3.000 . 3.000 2.171 2.006 2.216 . 0 0 "[ . 1 .]" 1
252 1 34 ASN H 1 34 ASN QD 3.500 . 4.500 3.736 3.620 4.114 . 0 0 "[ . 1 .]" 1
253 1 35 PHE H 1 35 PHE QB 2.800 . 2.800 2.283 2.252 2.312 . 0 0 "[ . 1 .]" 1
254 1 35 PHE H 1 35 PHE QD 4.000 . 6.400 4.201 4.143 4.221 . 0 0 "[ . 1 .]" 1
255 1 35 PHE H 1 36 CYS H 2.500 . 2.500 2.460 2.366 2.535 0.035 13 0 "[ . 1 .]" 1
256 1 35 PHE H 1 36 CYS HB2 5.000 . 5.000 4.466 4.238 4.710 . 0 0 "[ . 1 .]" 1
257 1 35 PHE HA 1 35 PHE QD 2.800 . 5.200 2.818 2.247 3.103 . 0 0 "[ . 1 .]" 1
258 1 35 PHE HA 1 36 CYS H 4.000 . 4.000 3.533 3.484 3.569 . 0 0 "[ . 1 .]" 1
259 1 35 PHE HA 1 38 ALA H 5.000 . 5.000 3.486 3.169 3.702 . 0 0 "[ . 1 .]" 1
260 1 35 PHE HA 1 38 ALA MB 4.000 . 5.000 2.936 2.578 3.370 . 0 0 "[ . 1 .]" 1
261 1 35 PHE HA 1 39 VAL H 4.300 . 4.300 4.285 4.183 4.360 0.060 7 0 "[ . 1 .]" 1
262 1 35 PHE HA 1 46 LEU MD2 5.000 . 7.400 3.757 2.520 4.420 . 0 0 "[ . 1 .]" 1
263 1 35 PHE QB 1 35 PHE QD 2.800 . 5.200 2.155 2.147 2.166 . 0 0 "[ . 1 .]" 1
264 1 35 PHE QB 1 36 CYS H 2.800 . 2.800 2.595 2.313 2.752 . 0 0 "[ . 1 .]" 1
265 1 35 PHE QB 1 36 CYS HB2 5.000 . 5.000 4.421 4.068 4.672 . 0 0 "[ . 1 .]" 1
266 1 35 PHE QD 1 36 CYS H 3.500 . 5.900 3.566 2.921 4.101 . 0 0 "[ . 1 .]" 1
267 1 35 PHE QD 1 36 CYS HA 3.500 . 5.900 3.299 2.833 4.220 . 0 0 "[ . 1 .]" 1
268 1 35 PHE QE 1 36 CYS HA 5.000 . 7.400 4.715 4.019 5.378 . 0 0 "[ . 1 .]" 1
269 1 35 PHE QE 1 39 VAL H 5.000 . 7.400 5.626 5.215 5.977 . 0 0 "[ . 1 .]" 1
270 1 35 PHE QE 1 46 LEU MD1 5.000 . 7.400 4.862 3.934 5.945 . 0 0 "[ . 1 .]" 1
271 1 35 PHE QE 1 46 LEU MD2 5.000 . 7.400 3.270 2.159 5.334 . 0 0 "[ . 1 .]" 1
272 1 35 PHE QE 1 47 THR HA 3.000 . 5.400 3.643 2.888 4.510 . 0 0 "[ . 1 .]" 1
273 1 35 PHE QD 1 48 LEU HA 3.500 . 5.900 4.623 3.781 5.315 . 0 0 "[ . 1 .]" 1
274 1 35 PHE QE 1 48 LEU HA 3.500 . 5.900 2.671 1.837 3.769 . 0 0 "[ . 1 .]" 1
275 1 35 PHE QD 1 48 LEU QB 3.500 . 6.900 4.523 3.783 5.212 . 0 0 "[ . 1 .]" 1
276 1 35 PHE QE 1 48 LEU QB 3.000 . 6.400 3.131 2.229 3.962 . 0 0 "[ . 1 .]" 1
277 1 35 PHE QE 1 48 LEU HG 5.000 . 7.400 4.979 4.224 6.305 . 0 0 "[ . 1 .]" 1
278 1 35 PHE QD 1 48 LEU QD 5.000 . 8.400 3.478 2.518 4.945 . 0 0 "[ . 1 .]" 1
279 1 35 PHE QE 1 48 LEU QD 5.000 . 7.400 2.801 1.955 4.267 . 0 0 "[ . 1 .]" 1
280 1 36 CYS H 1 36 CYS HB3 4.000 . 4.000 3.522 3.241 3.624 . 0 0 "[ . 1 .]" 1
281 1 36 CYS H 1 36 CYS HB2 2.800 . 2.800 2.283 2.102 2.559 . 0 0 "[ . 1 .]" 1
282 1 36 CYS H 1 38 ALA H 5.000 . 5.000 4.191 3.871 4.384 . 0 0 "[ . 1 .]" 1
283 1 36 CYS H 1 39 VAL HB 5.000 . 5.000 4.941 4.669 5.055 0.055 14 0 "[ . 1 .]" 1
284 1 36 CYS H 1 39 VAL MG2 5.000 2.800 7.400 4.405 4.003 4.744 . 0 0 "[ . 1 .]" 1
285 1 36 CYS HA 1 38 ALA H 5.000 . 5.000 4.485 4.246 4.665 . 0 0 "[ . 1 .]" 1
286 1 36 CYS HA 1 39 VAL H 3.500 . 3.500 3.351 3.089 3.515 0.015 14 0 "[ . 1 .]" 1
287 1 36 CYS HA 1 39 VAL HB 5.000 . 5.000 2.361 2.036 2.575 . 0 0 "[ . 1 .]" 1
288 1 36 CYS HA 1 39 VAL MG1 4.000 . 6.400 3.682 3.392 3.890 . 0 0 "[ . 1 .]" 1
289 1 36 CYS HA 1 39 VAL MG2 4.000 . 6.400 2.792 2.299 3.251 . 0 0 "[ . 1 .]" 1
290 1 38 ALA H 1 38 ALA MB 3.300 . 4.300 2.176 2.065 2.268 . 0 0 "[ . 1 .]" 1
291 1 38 ALA H 1 39 VAL H 2.500 . 2.500 2.477 2.370 2.545 0.045 4 0 "[ . 1 .]" 1
292 1 38 ALA H 1 46 LEU MD2 5.000 . 7.400 4.338 3.485 4.813 . 0 0 "[ . 1 .]" 1
293 1 38 ALA HA 1 39 VAL H 3.500 . 3.500 3.464 3.420 3.507 0.007 11 0 "[ . 1 .]" 1
294 1 38 ALA HA 1 41 GLU H 3.500 . 3.500 3.379 3.140 3.514 0.014 14 0 "[ . 1 .]" 1
295 1 38 ALA HA 1 41 GLU QB 3.500 . 4.500 3.083 2.050 3.868 . 0 0 "[ . 1 .]" 1
296 1 38 ALA MB 1 39 VAL H 3.300 . 4.300 2.899 2.773 3.044 . 0 0 "[ . 1 .]" 1
297 1 38 ALA MB 1 39 VAL HA 4.500 . 5.500 3.888 3.791 3.937 . 0 0 "[ . 1 .]" 1
298 1 38 ALA MB 1 46 LEU MD2 5.000 . 8.400 2.048 1.666 2.662 0.134 11 0 "[ . 1 .]" 1
299 1 38 ALA MB 1 46 LEU MD1 5.000 . 7.400 3.151 1.906 4.097 . 0 0 "[ . 1 .]" 1
300 1 39 VAL H 1 39 VAL HB 2.800 . 2.800 2.356 2.294 2.549 . 0 0 "[ . 1 .]" 1
301 1 39 VAL H 1 39 VAL MG2 4.000 . 6.400 2.529 2.260 2.681 . 0 0 "[ . 1 .]" 1
302 1 39 VAL H 1 40 VAL H 2.500 . 2.500 2.467 2.347 2.528 0.028 11 0 "[ . 1 .]" 1
303 1 39 VAL H 1 40 VAL HB 5.000 . 5.000 4.629 4.442 4.831 . 0 0 "[ . 1 .]" 1
304 1 39 VAL H 1 40 VAL MG2 4.000 . 6.400 4.203 3.909 4.606 . 0 0 "[ . 1 .]" 1
305 1 39 VAL H 1 41 GLU QG 5.000 . 6.000 4.497 3.840 5.370 . 0 0 "[ . 1 .]" 1
306 1 39 VAL H 1 46 LEU QB 5.000 . 6.000 4.296 3.810 4.918 . 0 0 "[ . 1 .]" 1
307 1 39 VAL H 1 46 LEU MD2 3.000 . 5.400 3.725 2.988 4.211 . 0 0 "[ . 1 .]" 1
308 1 39 VAL HA 1 40 VAL H 3.500 . 3.500 3.534 3.517 3.563 0.063 14 0 "[ . 1 .]" 1
309 1 39 VAL HA 1 42 SER H 4.000 . 4.000 3.381 3.043 3.734 . 0 0 "[ . 1 .]" 1
310 1 39 VAL HA 1 46 LEU H 4.000 . 4.000 3.552 2.908 4.020 0.020 9 0 "[ . 1 .]" 1
311 1 39 VAL HA 1 46 LEU MD2 5.000 . 7.400 3.338 2.213 3.962 . 0 0 "[ . 1 .]" 1
312 1 39 VAL HB 1 40 VAL H 2.800 . 2.800 2.718 2.506 2.827 0.027 4 0 "[ . 1 .]" 1
313 1 39 VAL MG1 1 40 VAL H 4.000 . 6.400 3.336 3.188 3.519 . 0 0 "[ . 1 .]" 1
314 1 39 VAL MG2 1 40 VAL H 5.000 . 7.400 3.988 3.780 4.057 . 0 0 "[ . 1 .]" 1
315 1 39 VAL MG1 1 40 VAL HA 5.000 . 7.400 3.388 3.210 3.659 . 0 0 "[ . 1 .]" 1
316 1 39 VAL MG1 1 44 GLY H 5.000 . 7.400 3.147 2.341 3.791 . 0 0 "[ . 1 .]" 1
317 1 39 VAL MG1 1 44 GLY QA 4.000 . 7.400 2.215 1.776 3.118 0.024 8 0 "[ . 1 .]" 1
318 1 39 VAL MG1 1 45 THR H 5.000 . 7.400 4.278 3.673 4.883 . 0 0 "[ . 1 .]" 1
319 1 39 VAL MG1 1 46 LEU H 5.000 . 7.400 3.851 3.089 5.040 . 0 0 "[ . 1 .]" 1
320 1 39 VAL MG2 1 46 LEU H 5.000 . 7.400 3.945 3.355 4.804 . 0 0 "[ . 1 .]" 1
321 1 39 VAL MG1 1 46 LEU QB 4.000 . 7.400 3.685 3.009 4.808 . 0 0 "[ . 1 .]" 1
322 1 39 VAL MG2 1 46 LEU QB 4.000 . 7.400 2.436 1.822 3.348 . 0 0 "[ . 1 .]" 1
323 1 39 VAL MG2 1 46 LEU HG 4.000 . 6.400 4.049 3.259 5.102 . 0 0 "[ . 1 .]" 1
324 1 39 VAL MG2 1 46 LEU MD2 5.000 . 9.800 2.453 1.767 3.610 0.033 13 0 "[ . 1 .]" 1
325 1 40 VAL H 1 40 VAL HB 2.800 . 2.800 2.433 2.245 2.605 . 0 0 "[ . 1 .]" 1
326 1 40 VAL H 1 41 GLU QG 5.000 . 6.000 4.137 3.266 4.645 . 0 0 "[ . 1 .]" 1
327 1 40 VAL HA 1 41 GLU H 4.000 . 4.000 3.449 3.373 3.514 . 0 0 "[ . 1 .]" 1
328 1 40 VAL HA 1 42 SER H 5.000 . 5.000 4.172 3.999 4.384 . 0 0 "[ . 1 .]" 1
329 1 40 VAL HA 1 43 ASN H 4.000 . 4.000 3.690 3.030 4.009 0.009 10 0 "[ . 1 .]" 1
330 1 40 VAL HA 1 44 GLY H 5.000 . 5.000 4.026 3.063 4.724 . 0 0 "[ . 1 .]" 1
331 1 40 VAL HB 1 41 GLU H 3.000 . 4.000 3.133 2.805 3.362 . 0 0 "[ . 1 .]" 1
332 1 40 VAL MG1 1 41 GLU H 4.000 . 6.400 3.718 3.219 3.960 . 0 0 "[ . 1 .]" 1
333 1 40 VAL MG2 1 41 GLU H 4.000 . 6.400 4.076 3.899 4.221 . 0 0 "[ . 1 .]" 1
334 1 41 GLU H 1 41 GLU QB 2.800 . 3.800 2.518 2.158 3.040 . 0 0 "[ . 1 .]" 1
335 1 41 GLU H 1 41 GLU QG 3.500 . 4.500 2.408 1.822 3.251 . 0 0 "[ . 1 .]" 1
336 1 41 GLU HA 1 42 SER H 5.000 . 5.000 3.477 3.382 3.545 . 0 0 "[ . 1 .]" 1
337 1 41 GLU QB 1 42 SER H 5.000 . 6.000 3.296 2.629 3.769 . 0 0 "[ . 1 .]" 1
338 1 41 GLU QG 1 42 SER H 5.000 . 6.000 3.084 1.972 4.506 . 0 0 "[ . 1 .]" 1
339 1 42 SER H 1 42 SER QB 2.800 . 3.800 2.316 2.105 2.880 . 0 0 "[ . 1 .]" 1
340 1 42 SER H 1 43 ASN H 3.500 . 3.500 2.429 2.131 2.716 . 0 0 "[ . 1 .]" 1
341 1 42 SER HA 1 43 ASN H 5.000 . 5.000 3.274 3.048 3.381 . 0 0 "[ . 1 .]" 1
342 1 42 SER QB 1 46 LEU H 4.000 . 5.000 2.643 1.859 3.836 . 0 0 "[ . 1 .]" 1
343 1 43 ASN H 1 43 ASN HA 2.500 . 2.500 2.352 2.333 2.360 . 0 0 "[ . 1 .]" 1
344 1 43 ASN H 1 43 ASN HB3 4.000 . 4.000 3.912 3.732 4.106 0.106 14 0 "[ . 1 .]" 1
345 1 43 ASN H 1 43 ASN HB2 3.500 . 3.500 3.212 3.099 3.262 . 0 0 "[ . 1 .]" 1
346 1 43 ASN H 1 44 GLY H 3.500 . 3.500 2.534 2.456 2.776 . 0 0 "[ . 1 .]" 1
347 1 43 ASN HA 1 44 GLY H 3.500 . 3.500 3.086 2.844 3.205 . 0 0 "[ . 1 .]" 1
348 1 44 GLY H 1 45 THR H 2.800 . 2.800 2.307 2.020 2.704 . 0 0 "[ . 1 .]" 1
349 1 44 GLY H 1 45 THR MG 5.500 . 6.500 4.702 3.667 5.490 . 0 0 "[ . 1 .]" 1
350 1 44 GLY QA 1 45 THR H 5.000 . 6.000 2.902 2.850 2.948 . 0 0 "[ . 1 .]" 1
351 1 44 GLY QA 1 46 LEU H 5.000 . 6.000 3.475 3.033 4.961 . 0 0 "[ . 1 .]" 1
352 1 45 THR H 1 45 THR MG 3.300 . 4.300 2.988 1.958 3.762 . 0 0 "[ . 1 .]" 1
353 1 45 THR H 1 46 LEU H 3.500 . 3.500 2.515 2.134 2.983 . 0 0 "[ . 1 .]" 1
354 1 45 THR H 1 46 LEU QB 5.000 . 6.000 4.058 3.790 4.568 . 0 0 "[ . 1 .]" 1
355 1 45 THR HA 1 46 LEU H 3.500 . 3.500 3.314 2.934 3.575 0.075 11 0 "[ . 1 .]" 1
356 1 46 LEU H 1 46 LEU QB 2.800 . 3.800 2.360 2.140 2.621 . 0 0 "[ . 1 .]" 1
357 1 46 LEU H 1 46 LEU MD1 5.000 . 7.400 4.001 3.466 4.687 . 0 0 "[ . 1 .]" 1
358 1 46 LEU H 1 46 LEU MD2 5.000 . 7.400 4.324 3.936 4.635 . 0 0 "[ . 1 .]" 1
359 1 46 LEU H 1 47 THR H 5.000 . 6.000 4.583 4.258 4.713 . 0 0 "[ . 1 .]" 1
360 1 46 LEU HA 1 47 THR H 2.800 . 2.800 2.332 2.229 2.455 . 0 0 "[ . 1 .]" 1
361 1 46 LEU MD1 1 47 THR H 5.000 . 7.400 3.191 1.917 4.075 . 0 0 "[ . 1 .]" 1
362 1 47 THR H 1 47 THR MG 4.000 . 5.000 3.006 2.214 3.541 . 0 0 "[ . 1 .]" 1
363 1 47 THR HA 1 47 THR HB 2.500 . 2.500 2.479 2.291 2.645 0.145 13 0 "[ . 1 .]" 1
364 1 47 THR HA 1 48 LEU H 2.800 . 2.800 2.765 2.131 2.891 0.091 15 0 "[ . 1 .]" 1
365 1 47 THR HB 1 48 LEU H 2.800 . 2.800 1.985 1.786 3.008 0.208 9 0 "[ . 1 .]" 1
366 1 47 THR MG 1 48 LEU H 4.500 . 6.500 3.487 3.142 3.735 . 0 0 "[ . 1 .]" 1
367 1 48 LEU H 1 48 LEU QB 2.800 . 3.800 2.432 2.285 2.542 . 0 0 "[ . 1 .]" 1
368 1 48 LEU H 1 48 LEU HG 5.000 . 5.000 4.409 4.057 4.577 . 0 0 "[ . 1 .]" 1
369 1 48 LEU H 1 48 LEU QD 4.500 . 6.900 3.820 3.652 3.925 . 0 0 "[ . 1 .]" 1
370 1 48 LEU HA 1 49 SER H 2.800 . 2.800 2.422 2.175 2.609 . 0 0 "[ . 1 .]" 1
371 1 48 LEU HG 1 49 SER H 5.000 . 5.000 2.007 1.781 2.546 0.019 1 0 "[ . 1 .]" 1
372 1 48 LEU HG 1 49 SER HA 4.000 . 4.000 3.783 3.215 4.047 0.047 3 0 "[ . 1 .]" 1
373 1 48 LEU HG 1 50 HIS H 3.500 . 3.500 2.550 2.005 3.373 . 0 0 "[ . 1 .]" 1
374 1 48 LEU HG 1 50 HIS HA 5.000 . 5.000 3.960 3.543 4.574 . 0 0 "[ . 1 .]" 1
375 1 48 LEU QD 1 49 SER H 3.300 . 5.700 2.211 1.803 3.212 . 0 0 "[ . 1 .]" 1
376 1 48 LEU QD 1 50 HIS H 4.000 . 6.400 2.654 1.838 3.159 . 0 0 "[ . 1 .]" 1
377 1 48 LEU QD 1 50 HIS HA 5.000 . 7.400 3.629 2.653 4.293 . 0 0 "[ . 1 .]" 1
378 1 48 LEU QD 1 51 PHE H 4.000 . 6.400 2.983 2.032 3.569 . 0 0 "[ . 1 .]" 1
379 1 48 LEU QD 1 51 PHE QE 5.000 . 8.400 2.414 1.750 4.174 0.050 7 0 "[ . 1 .]" 1
380 1 49 SER H 1 49 SER QB 3.500 . 4.500 2.627 2.155 3.003 . 0 0 "[ . 1 .]" 1
381 1 49 SER QB 1 50 HIS H 2.800 . 3.800 2.843 2.454 3.424 . 0 0 "[ . 1 .]" 1
382 1 50 HIS H 1 50 HIS QB 3.500 . 4.500 3.078 2.705 3.386 . 0 0 "[ . 1 .]" 1
383 1 50 HIS HA 1 51 PHE H 2.500 . 2.500 2.200 2.128 2.299 . 0 0 "[ . 1 .]" 1
384 1 50 HIS QB 1 51 PHE H 3.500 . 4.500 3.781 3.513 4.046 . 0 0 "[ . 1 .]" 1
385 1 50 HIS HE1 1 52 GLY H 5.000 . 5.000 4.813 4.138 5.145 0.145 9 0 "[ . 1 .]" 1
386 1 50 HIS HE1 1 54 CYS QB 5.000 . 6.000 4.862 3.386 5.359 . 0 0 "[ . 1 .]" 1
387 1 51 PHE H 1 51 PHE QB . 2.500 2.800 2.310 2.063 2.719 0.437 11 0 "[ . 1 .]" 1
388 1 51 PHE HA 1 51 PHE QD 3.500 . 5.900 2.520 1.905 2.981 . 0 0 "[ . 1 .]" 1
389 1 51 PHE HA 1 52 GLY H 2.500 . 2.500 2.244 2.181 2.301 . 0 0 "[ . 1 .]" 1
390 1 51 PHE QB 1 52 GLY H 5.000 . 5.000 3.537 3.016 3.888 . 0 0 "[ . 1 .]" 1
391 1 52 GLY QA 1 53 LYS H 2.500 . 3.500 2.288 2.183 2.386 . 0 0 "[ . 1 .]" 1
392 1 53 LYS H 1 53 LYS QB 3.500 . 4.500 2.348 2.086 2.707 . 0 0 "[ . 1 .]" 1
393 1 53 LYS H 1 53 LYS QG 3.500 . 4.500 3.300 1.829 4.112 . 0 0 "[ . 1 .]" 1
394 1 53 LYS HA 1 54 CYS H 2.800 . 2.800 2.242 2.188 2.339 . 0 0 "[ . 1 .]" 1
395 1 53 LYS QB 1 54 CYS H 3.500 . 4.500 3.512 2.723 3.989 . 0 0 "[ . 1 .]" 1
396 1 53 LYS QG 1 54 CYS H 5.000 . 6.000 3.292 2.129 4.273 . 0 0 "[ . 1 .]" 1
397 1 53 LYS QG 1 54 CYS QB 5.000 . 7.000 4.669 3.534 5.457 . 0 0 "[ . 1 .]" 1
398 1 50 HIS H 1 51 PHE H 3.500 . 3.500 3.617 3.540 3.834 0.334 9 0 "[ . 1 .]" 1
399 1 25 ASP H 1 46 LEU HG 5.000 . 5.000 3.895 3.236 4.938 . 0 0 "[ . 1 .]" 1
400 1 22 CYS QB 1 49 SER H 3.500 . 4.500 3.667 3.462 3.880 . 0 0 "[ . 1 .]" 1
401 1 42 SER QB 1 43 ASN H 5.000 . 6.000 3.474 3.223 3.893 . 0 0 "[ . 1 .]" 1
402 1 19 ARG H 1 29 TYR H 3.500 . 3.500 7.470 6.627 7.915 4.415 15 15 [************-*+] 1
403 1 36 CYS H 1 39 VAL H 5.000 . 5.000 4.681 4.598 4.778 . 0 0 "[ . 1 .]" 1
404 1 19 ARG QB 1 22 CYS QB 5.000 . 7.000 8.696 8.309 9.512 2.512 12 15 [**********-+***] 1
405 1 19 ARG QB 1 48 LEU HA 5.000 . 5.000 10.081 9.293 10.543 5.543 4 15 [***+********-**] 1
406 1 19 ARG QD 1 32 LYS QB 5.000 . 8.400 4.907 3.091 7.134 . 0 0 "[ . 1 .]" 1
407 1 19 ARG QD 1 32 LYS HB2 5.000 . 7.400 5.671 3.163 8.027 0.627 5 1 "[ + 1 .]" 1
408 1 22 CYS HA 1 28 THR HA 5.000 . 5.000 2.602 1.948 3.004 . 0 0 "[ . 1 .]" 1
409 1 23 GLY H 1 28 THR HA 5.000 . 5.000 3.307 2.233 3.798 . 0 0 "[ . 1 .]" 1
410 1 23 GLY H 1 29 TYR QB 5.000 . 6.000 4.580 3.992 5.516 . 0 0 "[ . 1 .]" 1
411 1 24 SER H 1 47 THR HA 5.000 . 5.000 4.519 3.895 4.729 . 0 0 "[ . 1 .]" 1
412 1 24 SER H 1 49 SER HA 5.000 . 5.000 4.652 4.224 5.082 0.082 9 0 "[ . 1 .]" 1
413 1 24 SER QB 1 46 LEU HG 5.000 . 6.000 4.162 3.506 4.850 . 0 0 "[ . 1 .]" 1
414 1 28 THR HA 1 29 TYR H 2.500 . 2.500 2.258 2.201 2.459 . 0 0 "[ . 1 .]" 1
415 1 28 THR MG 1 54 CYS H 5.000 . 6.000 3.246 2.405 3.845 . 0 0 "[ . 1 .]" 1
416 1 31 ASN H 1 32 LYS H 4.300 . 4.300 4.345 4.151 4.377 0.077 11 0 "[ . 1 .]" 1
417 1 31 ASN HA 1 34 ASN H 5.000 . 5.000 4.696 4.557 4.866 . 0 0 "[ . 1 .]" 1
418 1 33 CYS HA 1 36 CYS H 5.000 . 5.000 3.512 3.345 3.803 . 0 0 "[ . 1 .]" 1
419 1 34 ASN HA 1 38 ALA H 5.000 . 5.000 4.091 3.756 4.521 . 0 0 "[ . 1 .]" 1
420 1 38 ALA HA 1 46 LEU MD2 5.000 . 7.400 4.218 3.518 4.810 . 0 0 "[ . 1 .]" 1
421 1 38 ALA MB 1 39 VAL MG2 4.300 . 7.700 3.282 3.075 3.418 . 0 0 "[ . 1 .]" 1
422 1 39 VAL HB 1 40 VAL MG1 5.000 . 7.400 5.586 5.310 5.769 . 0 0 "[ . 1 .]" 1
423 1 39 VAL HB 1 40 VAL MG2 4.300 . 6.700 3.388 2.960 3.892 . 0 0 "[ . 1 .]" 1
424 1 40 VAL MG1 1 41 GLU QB 4.300 . 7.700 4.397 3.408 4.890 . 0 0 "[ . 1 .]" 1
425 1 40 VAL MG2 1 41 GLU QB 5.000 . 8.400 5.453 5.203 5.799 . 0 0 "[ . 1 .]" 1
426 1 42 SER QB 1 46 LEU QB 4.300 . 6.300 2.448 2.007 3.180 . 0 0 "[ . 1 .]" 1
427 1 42 SER HB3 1 46 LEU MD2 5.000 . 7.400 4.767 3.414 5.662 . 0 0 "[ . 1 .]" 1
428 1 46 LEU HG 1 47 THR HA 5.000 . 5.000 4.260 3.386 4.608 . 0 0 "[ . 1 .]" 1
429 1 46 LEU HG 1 48 LEU HA 5.000 . 6.000 5.471 4.898 5.988 . 0 0 "[ . 1 .]" 1
430 1 48 LEU QB 1 49 SER H 3.500 . 4.500 3.377 3.090 3.725 . 0 0 "[ . 1 .]" 1
431 1 48 LEU QB 1 49 SER HA 5.000 . 6.000 4.454 4.197 4.848 . 0 0 "[ . 1 .]" 1
432 1 48 LEU HG 1 51 PHE H 5.000 . 5.000 4.074 3.724 4.551 . 0 0 "[ . 1 .]" 1
433 1 49 SER H 1 50 HIS H 3.500 . 3.500 1.961 1.804 2.369 . 0 0 "[ . 1 .]" 1
434 1 11 LYS QG 1 37 CYS QB 2.000 . 6.500 4.687 3.704 5.356 . 0 0 "[ . 1 .]" 1
435 1 35 PHE H 1 37 CYS H 2.000 . 4.000 3.698 3.523 3.920 . 0 0 "[ . 1 .]" 1
436 1 36 CYS H 1 37 CYS H 2.000 . 2.500 2.445 2.354 2.589 0.089 13 0 "[ . 1 .]" 1
437 1 34 ASN HA 1 37 CYS H 2.000 . 4.000 3.326 3.113 3.628 . 0 0 "[ . 1 .]" 1
438 1 35 PHE HA 1 37 CYS H 2.000 . 4.000 4.034 3.978 4.076 0.076 3 0 "[ . 1 .]" 1
439 1 36 CYS HA 1 37 CYS H 2.000 . 3.500 3.473 3.441 3.509 0.009 15 0 "[ . 1 .]" 1
440 1 36 CYS QB 1 37 CYS H 2.000 . 4.500 2.961 2.807 3.091 . 0 0 "[ . 1 .]" 1
441 1 37 CYS H 1 37 CYS QB 2.000 . 4.000 2.231 2.100 2.320 . 0 0 "[ . 1 .]" 1
442 1 37 CYS H 1 38 ALA H 2.000 . 2.500 2.475 2.354 2.546 0.046 9 0 "[ . 1 .]" 1
443 1 37 CYS H 1 38 ALA MB 2.000 . 5.500 4.153 4.014 4.229 . 0 0 "[ . 1 .]" 1
444 1 37 CYS H 1 39 VAL QG 2.000 . 7.500 4.581 4.348 4.785 . 0 0 "[ . 1 .]" 1
445 1 37 CYS HA 1 40 VAL HB 2.000 . 5.000 3.068 2.620 3.600 . 0 0 "[ . 1 .]" 1
446 1 37 CYS HA 1 40 VAL QG 2.000 . 7.500 3.249 2.384 3.713 . 0 0 "[ . 1 .]" 1
447 1 37 CYS HA 1 38 ALA H 2.000 . 3.500 3.542 3.503 3.555 0.055 10 0 "[ . 1 .]" 1
448 1 37 CYS HA 1 40 VAL H 2.000 . 4.000 3.420 3.097 4.002 0.002 11 0 "[ . 1 .]" 1
449 1 19 ARG QB 1 48 LEU QD 2.000 . 9.000 6.010 5.555 7.258 . 0 0 "[ . 1 .]" 1
450 1 19 ARG QD 1 51 PHE QB 2.000 . 6.500 6.918 4.808 9.783 3.283 9 7 "[ * * +* -* *]" 1
451 1 22 CYS HA 1 29 TYR QD 2.000 . 9.000 4.547 2.985 5.338 . 0 0 "[ . 1 .]" 1
452 1 23 GLY H 1 29 TYR QD 2.000 . 7.500 2.983 1.904 3.578 . 0 0 "[ . 1 .]" 1
453 1 24 SER H 1 46 LEU HG 2.000 . 5.000 4.201 3.301 4.728 . 0 0 "[ . 1 .]" 1
454 1 24 SER H 1 35 PHE QD 2.000 . 7.500 5.580 5.282 5.747 . 0 0 "[ . 1 .]" 1
455 1 25 ASP H 1 27 LYS QB 2.000 . 6.500 4.307 3.946 5.207 . 0 0 "[ . 1 .]" 1
456 1 26 ASN QB 1 27 LYS H 2.000 . 5.500 3.826 3.714 3.883 . 0 0 "[ . 1 .]" 1
457 1 28 THR MG 1 54 CYS QB 2.000 . 8.000 4.601 3.704 5.493 . 0 0 "[ . 1 .]" 1
458 1 28 THR HG1 1 54 CYS QB 2.000 . 8.500 3.283 2.058 5.207 . 0 0 "[ . 1 .]" 1
459 1 29 TYR HD2 1 34 ASN QB 2.000 . 9.000 4.672 1.827 5.822 . 0 0 "[ . 1 .]" 1
460 1 29 TYR QE 1 35 PHE QE 2.000 . 10.000 3.480 2.811 4.601 . 0 0 "[ . 1 .]" 1
461 1 29 TYR QE 1 46 LEU QD 2.000 . 9.000 2.787 1.869 3.961 . 0 0 "[ . 1 .]" 1
462 1 31 ASN QD 1 33 CYS QB 2.000 . 8.000 3.117 1.791 3.551 0.009 7 0 "[ . 1 .]" 1
463 1 31 ASN QD 1 34 ASN QD 2.000 . 8.000 4.219 2.323 5.340 . 0 0 "[ . 1 .]" 1
464 1 31 ASN HA 1 33 CYS H 2.000 . 4.000 4.004 3.930 4.066 0.066 12 0 "[ . 1 .]" 1
465 1 31 ASN QB 1 33 CYS H 2.000 . 6.500 2.531 2.418 2.903 . 0 0 "[ . 1 .]" 1
466 1 32 LYS HA 1 35 PHE QB 2.000 . 4.000 2.089 1.874 2.267 . 0 0 "[ . 1 .]" 1
467 1 32 LYS HA 1 34 ASN H 2.000 . 4.000 4.057 4.022 4.103 0.103 14 0 "[ . 1 .]" 1
468 1 32 LYS QB 1 33 CYS H 2.000 . 4.500 3.380 3.116 3.784 . 0 0 "[ . 1 .]" 1
469 1 32 LYS QG 1 33 CYS H 2.000 . 6.500 3.596 2.234 4.612 . 0 0 "[ . 1 .]" 1
470 1 32 LYS QD 1 33 CYS H 2.000 . 6.500 4.623 3.023 5.448 . 0 0 "[ . 1 .]" 1
471 1 32 LYS QG 1 36 CYS H 2.000 . 6.500 4.401 3.519 5.502 . 0 0 "[ . 1 .]" 1
472 1 33 CYS HA 1 34 ASN H 2.000 . 3.500 3.512 3.478 3.526 0.026 10 0 "[ . 1 .]" 1
473 1 34 ASN H 1 35 PHE H 2.000 . 2.500 2.297 2.262 2.344 . 0 0 "[ . 1 .]" 1
474 1 34 ASN HA 1 35 PHE H 2.000 . 3.500 3.451 3.415 3.478 . 0 0 "[ . 1 .]" 1
475 1 34 ASN QB 1 35 PHE H 2.000 . 5.500 2.979 2.879 3.103 . 0 0 "[ . 1 .]" 1
476 1 35 PHE QD 1 39 VAL MG1 2.000 . 9.000 4.682 4.225 5.210 . 0 0 "[ . 1 .]" 1
477 1 35 PHE QD 1 39 VAL MG2 2.000 . 9.000 2.717 2.148 3.334 . 0 0 "[ . 1 .]" 1
478 1 35 PHE QE 1 39 VAL MG2 2.000 . 9.000 2.508 1.834 3.224 . 0 0 "[ . 1 .]" 1
479 1 35 PHE QD 1 46 LEU HG 2.000 . 7.500 5.378 3.678 6.008 . 0 0 "[ . 1 .]" 1
480 1 35 PHE QE 1 46 LEU HG 2.000 . 7.500 4.097 2.353 5.082 . 0 0 "[ . 1 .]" 1
481 1 35 PHE QD 1 46 LEU MD1 2.000 . 10.000 5.495 4.287 6.484 . 0 0 "[ . 1 .]" 1
482 1 35 PHE QD 1 46 LEU MD2 2.000 . 10.000 3.628 1.872 5.185 . 0 0 "[ . 1 .]" 1
483 1 39 VAL HA 1 46 LEU QB 2.000 . 6.500 2.508 1.877 3.292 . 0 0 "[ . 1 .]" 1
484 1 39 VAL HA 1 41 GLU H 2.000 . 4.000 3.982 3.814 4.084 0.084 11 0 "[ . 1 .]" 1
485 1 40 VAL MG1 1 41 GLU HA 2.000 . 7.500 3.634 3.197 3.925 . 0 0 "[ . 1 .]" 1
486 1 42 SER QB 1 45 THR H 2.000 . 6.500 2.309 1.827 3.387 . 0 0 "[ . 1 .]" 1
487 1 43 ASN H 1 45 THR H 2.000 . 4.000 4.013 3.933 4.056 0.056 10 0 "[ . 1 .]" 1
488 1 43 ASN QB 1 44 GLY H 2.000 . 6.500 3.655 3.517 3.841 . 0 0 "[ . 1 .]" 1
489 1 45 THR H 1 45 THR HB 2.000 . 4.000 2.830 2.292 3.734 . 0 0 "[ . 1 .]" 1
490 1 46 LEU QD 1 47 THR HA 2.000 . 7.500 4.135 2.835 4.722 . 0 0 "[ . 1 .]" 1
491 1 46 LEU QD 1 48 LEU HA 2.000 . 7.500 4.816 3.836 5.624 . 0 0 "[ . 1 .]" 1
492 1 46 LEU HG 1 47 THR H 2.000 . 5.000 2.173 1.845 2.598 . 0 0 "[ . 1 .]" 1
493 1 46 LEU QB 1 47 THR H 2.000 . 5.500 3.428 2.978 3.850 . 0 0 "[ . 1 .]" 1
494 1 24 SER QB 1 47 THR H 2.000 . 6.500 2.692 2.034 3.129 . 0 0 "[ . 1 .]" 1
495 1 51 PHE H 1 52 GLY H 2.000 . 5.000 4.445 4.171 4.648 . 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 52
_Distance_constraint_stats_list.Viol_count 172
_Distance_constraint_stats_list.Viol_total 2005.657
_Distance_constraint_stats_list.Viol_max 3.091
_Distance_constraint_stats_list.Viol_rms 0.5869
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1714
_Distance_constraint_stats_list.Viol_average_violations_only 0.7774
_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 6 CYS 0.897 0.155 7 0 "[ . 1 .]"
1 9 TYR 0.897 0.155 7 0 "[ . 1 .]"
1 19 ARG 128.766 3.091 15 15 [************-*+]
1 20 PRO 0.032 0.018 2 0 "[ . 1 .]"
1 22 CYS 0.830 0.156 9 0 "[ . 1 .]"
1 23 GLY 1.336 0.167 1 0 "[ . 1 .]"
1 24 SER 0.000 0.000 . 0 "[ . 1 .]"
1 25 ASP 0.060 0.047 13 0 "[ . 1 .]"
1 26 ASN 0.000 0.000 . 0 "[ . 1 .]"
1 27 LYS 1.277 0.167 1 0 "[ . 1 .]"
1 28 THR 0.337 0.082 1 0 "[ . 1 .]"
1 29 TYR 128.766 3.091 15 15 [************-*+]
1 30 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 31 ASN 0.361 0.054 15 0 "[ . 1 .]"
1 32 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 33 CYS 1.090 0.105 9 0 "[ . 1 .]"
1 34 ASN 0.045 0.045 11 0 "[ . 1 .]"
1 35 PHE 0.014 0.014 10 0 "[ . 1 .]"
1 36 CYS 0.034 0.019 3 0 "[ . 1 .]"
1 37 CYS 0.958 0.105 9 0 "[ . 1 .]"
1 38 ALA 0.064 0.045 11 0 "[ . 1 .]"
1 39 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 40 VAL 0.034 0.019 3 0 "[ . 1 .]"
1 41 GLU 0.215 0.051 11 0 "[ . 1 .]"
1 42 SER 0.117 0.052 11 0 "[ . 1 .]"
1 44 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 45 THR 0.097 0.052 11 0 "[ . 1 .]"
1 47 THR 0.000 0.000 . 0 "[ . 1 .]"
1 49 SER 0.079 0.040 3 0 "[ . 1 .]"
1 50 HIS 0.751 0.156 9 0 "[ . 1 .]"
1 52 GLY 0.032 0.018 2 0 "[ . 1 .]"
1 54 CYS 0.337 0.082 1 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 6 CYS O 1 9 TYR N 3.300 2.500 3.500 3.283 3.013 3.517 0.017 4 0 "[ . 1 .]" 2
2 1 6 CYS O 1 9 TYR H 2.300 . 2.500 2.553 2.462 2.655 0.155 7 0 "[ . 1 .]" 2
3 1 19 ARG N 1 30 GLY O 3.300 2.500 3.500 3.004 2.576 3.280 . 0 0 "[ . 1 .]" 2
4 1 19 ARG H 1 30 GLY O 2.300 . 2.500 2.152 2.053 2.374 . 0 0 "[ . 1 .]" 2
5 1 22 CYS N 1 50 HIS O 3.300 2.500 3.500 3.223 2.807 3.473 . 0 0 "[ . 1 .]" 2
6 1 22 CYS H 1 50 HIS O 2.300 . 2.500 2.403 2.088 2.586 0.086 13 0 "[ . 1 .]" 2
7 1 19 ARG N 1 29 TYR O 3.300 2.500 3.500 5.359 4.355 5.860 2.360 6 15 [*****+******-**] 2
8 1 19 ARG H 1 29 TYR O 2.300 . 2.500 4.804 3.733 5.304 2.804 11 15 [**********+*-**] 2
9 1 23 GLY N 1 27 LYS O 3.300 2.500 3.500 2.825 2.686 2.980 . 0 0 "[ . 1 .]" 2
10 1 23 GLY H 1 27 LYS O 2.300 . 2.500 2.099 2.027 2.271 . 0 0 "[ . 1 .]" 2
11 1 24 SER N 1 47 THR O 3.300 2.500 3.500 2.987 2.707 3.129 . 0 0 "[ . 1 .]" 2
12 1 24 SER H 1 47 THR O 2.300 . 2.500 2.085 1.984 2.215 . 0 0 "[ . 1 .]" 2
13 1 23 GLY O 1 25 ASP N 3.300 2.500 3.500 2.657 2.610 2.797 . 0 0 "[ . 1 .]" 2
14 1 23 GLY O 1 25 ASP H 2.300 . 2.500 2.472 2.318 2.547 0.047 13 0 "[ . 1 .]" 2
15 1 23 GLY O 1 26 ASN N 3.300 2.500 3.500 2.796 2.684 2.999 . 0 0 "[ . 1 .]" 2
16 1 23 GLY O 1 26 ASN H 2.300 . 2.500 2.089 2.058 2.213 . 0 0 "[ . 1 .]" 2
17 1 23 GLY O 1 27 LYS N 3.300 2.500 3.500 3.493 3.423 3.566 0.066 3 0 "[ . 1 .]" 2
18 1 23 GLY O 1 27 LYS H 2.300 . 2.500 2.574 2.544 2.667 0.167 1 0 "[ . 1 .]" 2
19 1 19 ARG O 1 29 TYR N 3.300 2.500 3.500 5.370 4.366 5.889 2.389 6 15 [*****+******-**] 2
20 1 19 ARG O 1 29 TYR H 2.300 . 2.500 5.051 4.141 5.591 3.091 15 15 [************-*+] 2
21 1 31 ASN OD1 1 33 CYS N 3.300 2.500 3.500 3.102 2.973 3.187 . 0 0 "[ . 1 .]" 2
22 1 31 ASN OD1 1 33 CYS H 2.300 . 2.500 2.503 2.332 2.554 0.054 15 0 "[ . 1 .]" 2
23 1 31 ASN OD1 1 34 ASN N 3.300 2.500 3.500 2.879 2.715 3.050 . 0 0 "[ . 1 .]" 2
24 1 31 ASN OD1 1 34 ASN H 2.300 . 2.500 2.097 1.995 2.293 . 0 0 "[ . 1 .]" 2
25 1 31 ASN O 1 35 PHE N 3.300 2.500 3.500 3.134 2.946 3.329 . 0 0 "[ . 1 .]" 2
26 1 31 ASN O 1 35 PHE H 2.300 . 2.500 2.313 2.071 2.514 0.014 10 0 "[ . 1 .]" 2
27 1 32 LYS O 1 36 CYS N 3.300 2.500 3.500 2.955 2.858 3.038 . 0 0 "[ . 1 .]" 2
28 1 32 LYS O 1 36 CYS H 2.300 . 2.500 2.078 2.020 2.156 . 0 0 "[ . 1 .]" 2
29 1 33 CYS O 1 37 CYS N 3.300 2.500 3.500 3.299 3.201 3.416 . 0 0 "[ . 1 .]" 2
30 1 33 CYS O 1 37 CYS H 2.300 . 2.500 2.550 2.510 2.605 0.105 9 0 "[ . 1 .]" 2
31 1 34 ASN O 1 38 ALA N 3.300 2.500 3.500 3.150 3.005 3.469 . 0 0 "[ . 1 .]" 2
32 1 34 ASN O 1 38 ALA H 2.300 . 2.500 2.236 2.089 2.545 0.045 11 0 "[ . 1 .]" 2
33 1 35 PHE O 1 39 VAL N 3.300 2.500 3.500 3.064 2.808 3.270 . 0 0 "[ . 1 .]" 2
34 1 35 PHE O 1 39 VAL H 2.300 . 2.500 2.307 2.112 2.481 . 0 0 "[ . 1 .]" 2
35 1 36 CYS O 1 40 VAL N 3.300 2.500 3.500 3.156 2.941 3.394 . 0 0 "[ . 1 .]" 2
36 1 36 CYS O 1 40 VAL H 2.300 . 2.500 2.296 2.062 2.519 0.019 3 0 "[ . 1 .]" 2
37 1 37 CYS O 1 41 GLU N 3.300 2.500 3.500 3.171 2.715 3.402 . 0 0 "[ . 1 .]" 2
38 1 37 CYS O 1 41 GLU H 2.300 . 2.500 2.434 2.094 2.551 0.051 11 0 "[ . 1 .]" 2
39 1 38 ALA O 1 42 SER N 3.300 2.500 3.500 3.113 2.838 3.388 . 0 0 "[ . 1 .]" 2
40 1 38 ALA O 1 42 SER H 2.300 . 2.500 2.363 2.221 2.510 0.010 8 0 "[ . 1 .]" 2
41 1 39 VAL O 1 44 GLY N 3.300 2.500 3.500 3.006 2.668 3.343 . 0 0 "[ . 1 .]" 2
42 1 39 VAL O 1 44 GLY H 2.300 . 2.500 2.249 2.048 2.456 . 0 0 "[ . 1 .]" 2
43 1 42 SER O 1 45 THR N 3.300 2.500 3.500 3.267 2.988 3.424 . 0 0 "[ . 1 .]" 2
44 1 42 SER O 1 45 THR H 2.300 . 2.500 2.426 2.196 2.552 0.052 11 0 "[ . 1 .]" 2
45 1 22 CYS O 1 49 SER N 3.300 2.500 3.500 2.719 2.460 3.031 0.040 3 0 "[ . 1 .]" 2
46 1 22 CYS O 1 49 SER H 2.300 . 2.500 2.087 1.980 2.309 . 0 0 "[ . 1 .]" 2
47 1 22 CYS O 1 50 HIS N 3.300 2.500 3.500 3.266 3.011 3.449 . 0 0 "[ . 1 .]" 2
48 1 22 CYS O 1 50 HIS H 2.300 . 2.500 2.469 2.274 2.656 0.156 9 0 "[ . 1 .]" 2
49 1 20 PRO O 1 52 GLY N 3.300 2.500 3.500 2.834 2.486 3.268 0.014 10 0 "[ . 1 .]" 2
50 1 20 PRO O 1 52 GLY H 2.300 . 2.500 2.273 2.059 2.518 0.018 2 0 "[ . 1 .]" 2
51 1 28 THR OG1 1 54 CYS N 3.300 2.500 3.500 3.316 2.761 3.524 0.024 13 0 "[ . 1 .]" 2
52 1 28 THR OG1 1 54 CYS H 2.300 . 2.500 2.456 2.270 2.582 0.082 1 0 "[ . 1 .]" 2
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