NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
398321 |
1tih   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1tih
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 320
_Distance_constraint_stats_list.Viol_count 507
_Distance_constraint_stats_list.Viol_total 992.680
_Distance_constraint_stats_list.Viol_max 0.993
_Distance_constraint_stats_list.Viol_rms 0.0544
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0078
_Distance_constraint_stats_list.Viol_average_violations_only 0.0979
_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 ASP 0.092 0.029 4 0 "[ . 1 . 2]"
1 2 ARG 0.092 0.029 4 0 "[ . 1 . 2]"
1 3 ILE 0.064 0.033 16 0 "[ . 1 . 2]"
1 4 CYS 0.937 0.119 8 0 "[ . 1 . 2]"
1 5 THR 6.643 0.446 18 0 "[ . 1 . 2]"
1 6 ASN 3.627 0.349 17 0 "[ . 1 . 2]"
1 7 CYS 1.060 0.109 13 0 "[ . 1 . 2]"
1 8 CYS 2.416 0.531 8 1 "[ . + 1 . 2]"
1 9 ALA 3.611 0.843 12 2 "[ . 1 + . - 2]"
1 10 GLY 0.546 0.137 8 0 "[ . 1 . 2]"
1 11 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 LYS 0.333 0.041 13 0 "[ . 1 . 2]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 CYS 12.056 0.993 19 14 "[*****-** ** *** +2]"
1 15 LYS 0.192 0.060 18 0 "[ . 1 . 2]"
1 16 TYR 0.282 0.061 1 0 "[ . 1 . 2]"
1 17 PHE 1.228 0.079 20 0 "[ . 1 . 2]"
1 18 SER 1.226 0.109 3 0 "[ . 1 . 2]"
1 19 ASP 0.047 0.018 4 0 "[ . 1 . 2]"
1 20 ASP 0.172 0.028 3 0 "[ . 1 . 2]"
1 21 GLY 0.113 0.028 3 0 "[ . 1 . 2]"
1 22 THR 1.459 0.100 2 0 "[ . 1 . 2]"
1 23 PHE 1.189 0.075 11 0 "[ . 1 . 2]"
1 24 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 CYS 2.383 0.110 13 0 "[ . 1 . 2]"
1 26 GLU 1.758 0.079 7 0 "[ . 1 . 2]"
1 27 GLY 12.051 0.993 19 14 "[*****-** ** *** +2]"
1 28 GLU 0.826 0.531 8 1 "[ . + 1 . 2]"
1 29 SER 0.785 0.071 8 0 "[ . 1 . 2]"
1 30 ASP 0.136 0.036 6 0 "[ . 1 . 2]"
1 31 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 ARG 0.046 0.038 18 0 "[ . 1 . 2]"
1 33 ASN 0.372 0.032 20 0 "[ . 1 . 2]"
1 34 PRO 0.587 0.054 16 0 "[ . 1 . 2]"
1 35 LYS 3.169 0.322 6 0 "[ . 1 . 2]"
1 36 ALA 2.947 0.322 6 0 "[ . 1 . 2]"
1 37 CYS 3.900 0.843 12 2 "[ . 1 + . - 2]"
1 38 PRO 1.652 0.610 18 1 "[ . 1 . + 2]"
1 39 ARG 7.564 0.816 7 7 "[ **+ ** * . - 2]"
1 40 ASN 6.571 0.816 7 7 "[ **+ ** * . - 2]"
1 41 CYS 6.380 0.446 18 0 "[ . 1 . 2]"
1 42 ASP 0.589 0.053 6 0 "[ . 1 . 2]"
1 43 PRO 0.258 0.035 7 0 "[ . 1 . 2]"
1 44 ARG 0.069 0.015 7 0 "[ . 1 . 2]"
1 45 ILE 0.069 0.015 7 0 "[ . 1 . 2]"
1 46 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 TYR 0.094 0.022 14 0 "[ . 1 . 2]"
1 48 GLY 0.137 0.022 14 0 "[ . 1 . 2]"
1 49 ILE 0.192 0.060 18 0 "[ . 1 . 2]"
1 50 CYS 0.002 0.002 11 0 "[ . 1 . 2]"
1 51 PRO 0.035 0.016 13 0 "[ . 1 . 2]"
1 52 LEU 0.035 0.016 13 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 ASP HA 1 2 ARG H 0.000 . 3.500 2.896 2.120 3.529 0.029 4 0 "[ . 1 . 2]" 1
2 1 2 ARG HA 1 3 ILE H 0.000 . 5.000 2.671 2.100 3.531 . 0 0 "[ . 1 . 2]" 1
3 1 3 ILE H 1 3 ILE HB 0.000 . 2.700 2.598 2.343 2.716 0.016 15 0 "[ . 1 . 2]" 1
4 1 3 ILE H 1 3 ILE MD 0.000 . 5.000 4.030 2.715 4.158 . 0 0 "[ . 1 . 2]" 1
5 1 3 ILE HA 1 4 CYS H 0.000 . 2.700 2.370 2.121 2.733 0.033 16 0 "[ . 1 . 2]" 1
6 1 3 ILE HB 1 4 CYS H 0.000 . 5.000 4.486 4.187 4.629 . 0 0 "[ . 1 . 2]" 1
7 1 3 ILE MG 1 4 CYS H 0.000 . 5.500 4.025 3.580 4.266 . 0 0 "[ . 1 . 2]" 1
8 1 3 ILE MD 1 4 CYS H 0.000 . 5.500 3.519 2.170 4.490 . 0 0 "[ . 1 . 2]" 1
9 1 4 CYS H 1 4 CYS HB2 0.000 . 3.500 2.280 2.152 2.633 . 0 0 "[ . 1 . 2]" 1
10 1 4 CYS H 1 4 CYS HB3 0.000 . 3.500 3.516 3.463 3.619 0.119 8 0 "[ . 1 . 2]" 1
11 1 4 CYS HA 1 41 CYS HB3 0.000 . 3.500 2.452 2.117 2.615 . 0 0 "[ . 1 . 2]" 1
12 1 5 THR H 1 41 CYS HB3 0.000 . 6.000 4.920 4.663 5.017 . 0 0 "[ . 1 . 2]" 1
13 1 5 THR H 1 41 CYS HB2 0.000 . 6.000 6.310 5.966 6.446 0.446 18 0 "[ . 1 . 2]" 1
14 1 5 THR H 1 42 ASP H 0.000 . 5.000 2.943 2.454 3.475 . 0 0 "[ . 1 . 2]" 1
15 1 4 CYS HA 1 5 THR H 0.000 . 2.700 2.681 2.539 2.798 0.098 15 0 "[ . 1 . 2]" 1
16 1 5 THR H 1 5 THR MG 0.000 . 4.200 2.701 1.972 3.550 . 0 0 "[ . 1 . 2]" 1
17 1 5 THR H 1 6 ASN H 0.000 . 5.000 4.557 4.426 4.621 . 0 0 "[ . 1 . 2]" 1
18 1 3 ILE QG 1 4 CYS H 0.000 . 8.000 3.970 2.550 4.995 . 0 0 "[ . 1 . 2]" 1
19 1 5 THR MG 1 6 ASN H 0.000 . 4.200 3.318 2.385 3.498 . 0 0 "[ . 1 . 2]" 1
20 1 6 ASN HA 1 45 ILE MD 0.000 . 5.000 3.086 2.057 4.110 . 0 0 "[ . 1 . 2]" 1
21 1 6 ASN HA 1 6 ASN HB3 0.000 . 2.700 2.479 2.351 3.015 0.315 13 0 "[ . 1 . 2]" 1
22 1 6 ASN HA 1 6 ASN HB2 0.000 . 2.700 2.676 2.422 3.049 0.349 17 0 "[ . 1 . 2]" 1
23 1 6 ASN QD 1 39 ARG HA 0.000 . 6.000 4.640 2.394 6.311 0.311 12 0 "[ . 1 . 2]" 1
24 1 6 ASN QD 1 39 ARG QB 0.000 . 7.000 4.995 2.993 6.293 . 0 0 "[ . 1 . 2]" 1
25 1 6 ASN HA 1 42 ASP HB3 0.000 . 3.500 2.975 2.395 3.490 . 0 0 "[ . 1 . 2]" 1
26 1 6 ASN HA 1 42 ASP HB2 0.000 . 2.700 2.650 2.271 2.753 0.053 6 0 "[ . 1 . 2]" 1
27 1 7 CYS H 1 42 ASP QB 0.000 . 8.000 3.956 3.606 4.664 . 0 0 "[ . 1 . 2]" 1
28 1 6 ASN HA 1 7 CYS H 0.000 . 2.700 2.331 2.168 2.740 0.040 6 0 "[ . 1 . 2]" 1
29 1 6 ASN HB3 1 7 CYS H 0.000 . 5.000 3.403 2.174 4.027 . 0 0 "[ . 1 . 2]" 1
30 1 6 ASN HB2 1 7 CYS H 0.000 . 3.500 2.894 2.137 3.609 0.109 13 0 "[ . 1 . 2]" 1
31 1 7 CYS H 1 7 CYS HB2 0.000 . 2.700 2.713 2.488 2.805 0.105 17 0 "[ . 1 . 2]" 1
32 1 7 CYS H 1 7 CYS HB3 0.000 . 3.500 2.300 2.021 3.006 . 0 0 "[ . 1 . 2]" 1
33 1 7 CYS H 1 42 ASP HB2 0.000 . 5.000 4.237 3.914 4.948 . 0 0 "[ . 1 . 2]" 1
34 1 7 CYS H 1 8 CYS H 0.000 . 2.700 2.567 1.850 2.745 0.045 9 0 "[ . 1 . 2]" 1
35 1 7 CYS HA 1 8 CYS H 0.000 . 6.000 3.407 3.283 3.521 . 0 0 "[ . 1 . 2]" 1
36 1 8 CYS H 1 8 CYS HB3 0.000 . 2.700 2.345 2.089 2.742 0.042 12 0 "[ . 1 . 2]" 1
37 1 8 CYS H 1 8 CYS HB2 0.000 . 2.700 2.609 2.320 2.774 0.074 14 0 "[ . 1 . 2]" 1
38 1 8 CYS HA 1 8 CYS HB2 0.000 . 2.700 2.423 2.324 2.624 . 0 0 "[ . 1 . 2]" 1
39 1 8 CYS HA 1 28 GLU QB 0.000 . 4.500 3.611 2.963 4.093 . 0 0 "[ . 1 . 2]" 1
40 1 7 CYS H 1 9 ALA H 0.000 . 7.000 4.630 3.807 5.043 . 0 0 "[ . 1 . 2]" 1
41 1 8 CYS H 1 9 ALA H 0.000 . 2.700 2.672 2.418 2.738 0.038 15 0 "[ . 1 . 2]" 1
42 1 8 CYS HB3 1 9 ALA H 0.000 . 2.700 2.122 1.959 2.510 . 0 0 "[ . 1 . 2]" 1
43 1 8 CYS HB2 1 9 ALA H 0.000 . 3.500 3.540 3.459 3.579 0.079 2 0 "[ . 1 . 2]" 1
44 1 8 CYS HA 1 9 ALA H 0.000 . 5.000 3.498 3.451 3.543 . 0 0 "[ . 1 . 2]" 1
45 1 9 ALA H 1 37 CYS HB2 0.000 . 5.000 4.635 3.793 5.843 0.843 12 2 "[ . 1 + . - 2]" 1
46 1 9 ALA H 1 37 CYS HB3 0.000 . 7.000 5.065 3.398 6.942 . 0 0 "[ . 1 . 2]" 1
47 1 7 CYS HA 1 10 GLY H 0.000 . 6.000 4.701 3.670 5.073 . 0 0 "[ . 1 . 2]" 1
48 1 9 ALA H 1 10 GLY H 0.000 . 3.500 3.312 2.974 3.578 0.078 19 0 "[ . 1 . 2]" 1
49 1 9 ALA HA 1 10 GLY H 0.000 . 6.000 2.977 2.401 3.542 . 0 0 "[ . 1 . 2]" 1
50 1 9 ALA MB 1 10 GLY H 0.000 . 5.000 3.111 1.860 3.770 . 0 0 "[ . 1 . 2]" 1
51 1 10 GLY H 1 10 GLY HA3 0.000 . 2.700 2.492 2.324 2.837 0.137 8 0 "[ . 1 . 2]" 1
52 1 10 GLY HA3 1 11 THR H 0.000 . 2.700 2.168 2.042 2.302 . 0 0 "[ . 1 . 2]" 1
53 1 10 GLY HA2 1 11 THR H 0.000 . 3.500 3.270 2.848 3.489 . 0 0 "[ . 1 . 2]" 1
54 1 11 THR H 1 14 CYS HB2 0.000 . 7.000 3.952 3.122 4.935 . 0 0 "[ . 1 . 2]" 1
55 1 11 THR H 1 27 GLY QA 0.000 . 8.000 2.562 1.702 3.688 . 0 0 "[ . 1 . 2]" 1
56 1 11 THR HA 1 12 LYS H 0.000 . 2.700 2.122 2.037 2.214 . 0 0 "[ . 1 . 2]" 1
57 1 12 LYS H 1 12 LYS QE 0.000 . 6.000 4.902 3.964 5.317 . 0 0 "[ . 1 . 2]" 1
58 1 12 LYS H 1 29 SER H 0.000 . 3.500 3.423 2.957 3.541 0.041 13 0 "[ . 1 . 2]" 1
59 1 12 LYS H 1 30 ASP HA 0.000 . 5.000 3.265 1.842 4.094 . 0 0 "[ . 1 . 2]" 1
60 1 12 LYS HA 1 13 GLY H 0.000 . 2.700 2.118 2.058 2.192 . 0 0 "[ . 1 . 2]" 1
61 1 11 THR HA 1 14 CYS H 0.000 . 6.000 5.069 5.037 5.097 . 0 0 "[ . 1 . 2]" 1
62 1 12 LYS HA 1 14 CYS H 0.000 . 5.000 3.867 3.501 4.288 . 0 0 "[ . 1 . 2]" 1
63 1 13 GLY H 1 14 CYS H 0.000 . 3.500 2.521 2.022 3.082 . 0 0 "[ . 1 . 2]" 1
64 1 13 GLY HA3 1 14 CYS H 0.000 . 5.000 3.027 2.820 3.146 . 0 0 "[ . 1 . 2]" 1
65 1 13 GLY HA2 1 14 CYS H 0.000 . 5.000 3.523 3.466 3.564 . 0 0 "[ . 1 . 2]" 1
66 1 14 CYS H 1 14 CYS HB2 0.000 . 2.700 2.441 2.342 2.705 0.005 7 0 "[ . 1 . 2]" 1
67 1 14 CYS HA 1 14 CYS HB3 0.000 . 2.700 2.500 2.420 2.563 . 0 0 "[ . 1 . 2]" 1
68 1 14 CYS HA 1 50 CYS HA 0.000 . 2.700 2.045 1.974 2.127 . 0 0 "[ . 1 . 2]" 1
69 1 12 LYS QB 1 14 CYS H 0.000 . 6.000 5.081 4.723 5.355 . 0 0 "[ . 1 . 2]" 1
70 1 14 CYS H 1 27 GLY HA3 0.000 . 6.000 3.138 2.258 4.486 . 0 0 "[ . 1 . 2]" 1
71 1 14 CYS H 1 27 GLY HA2 0.000 . 6.000 4.500 3.355 6.141 0.141 5 0 "[ . 1 . 2]" 1
72 1 14 CYS H 1 27 GLY H 0.000 . 3.500 4.096 3.751 4.493 0.993 19 14 "[*****-** ** *** +2]" 1
73 1 50 CYS HB3 1 51 PRO QD 0.000 . 4.500 2.580 2.116 3.219 . 0 0 "[ . 1 . 2]" 1
74 1 50 CYS HB2 1 51 PRO QD 0.000 . 6.000 3.590 3.050 4.201 . 0 0 "[ . 1 . 2]" 1
75 1 14 CYS HA 1 51 PRO QD 0.000 . 6.000 2.898 2.282 3.302 . 0 0 "[ . 1 . 2]" 1
76 1 14 CYS HA 1 15 LYS H 0.000 . 2.700 2.231 2.068 2.659 . 0 0 "[ . 1 . 2]" 1
77 1 14 CYS HB3 1 15 LYS H 0.000 . 3.500 2.941 2.019 3.488 . 0 0 "[ . 1 . 2]" 1
78 1 15 LYS HA 1 26 GLU HA 0.000 . 2.700 2.120 2.003 2.424 . 0 0 "[ . 1 . 2]" 1
79 1 15 LYS H 1 50 CYS HA 0.000 . 3.500 2.915 2.643 3.367 . 0 0 "[ . 1 . 2]" 1
80 1 14 CYS HB3 1 16 TYR QE 0.000 . 8.000 4.920 3.473 6.195 . 0 0 "[ . 1 . 2]" 1
81 1 14 CYS HB2 1 16 TYR QE 0.000 . 7.000 3.941 2.385 5.249 . 0 0 "[ . 1 . 2]" 1
82 1 14 CYS HB2 1 16 TYR QD 0.000 . 9.000 4.476 3.301 5.617 . 0 0 "[ . 1 . 2]" 1
83 1 14 CYS HB3 1 16 TYR QD 0.000 . 9.000 4.796 3.525 5.949 . 0 0 "[ . 1 . 2]" 1
84 1 15 LYS HA 1 16 TYR H 0.000 . 2.700 2.180 2.106 2.275 . 0 0 "[ . 1 . 2]" 1
85 1 16 TYR H 1 16 TYR QD 0.000 . 4.700 2.249 1.799 2.972 . 0 0 "[ . 1 . 2]" 1
86 1 16 TYR H 1 16 TYR HB2 0.000 . 2.700 2.515 2.185 2.761 0.061 1 0 "[ . 1 . 2]" 1
87 1 16 TYR H 1 23 PHE QE 0.000 . 5.500 3.935 3.062 4.451 . 0 0 "[ . 1 . 2]" 1
88 1 16 TYR H 1 25 CYS H 0.000 . 5.000 3.925 3.646 4.201 . 0 0 "[ . 1 . 2]" 1
89 1 16 TYR H 1 26 GLU HA 0.000 . 3.500 2.645 2.039 3.004 . 0 0 "[ . 1 . 2]" 1
90 1 16 TYR QE 1 27 GLY HA3 0.000 . 5.500 3.304 2.250 4.166 . 0 0 "[ . 1 . 2]" 1
91 1 16 TYR QE 1 27 GLY HA2 0.000 . 5.500 2.727 1.956 4.054 . 0 0 "[ . 1 . 2]" 1
92 1 16 TYR QD 1 27 GLY HA2 0.000 . 9.000 3.534 2.669 4.148 . 0 0 "[ . 1 . 2]" 1
93 1 16 TYR QD 1 27 GLY HA3 0.000 . 9.000 4.097 2.423 5.266 . 0 0 "[ . 1 . 2]" 1
94 1 16 TYR QD 1 45 ILE MD 0.000 . 6.500 2.627 2.015 4.482 . 0 0 "[ . 1 . 2]" 1
95 1 16 TYR QD 1 48 GLY HA3 0.000 . 5.500 4.129 2.829 4.893 . 0 0 "[ . 1 . 2]" 1
96 1 16 TYR QD 1 48 GLY HA2 0.000 . 5.500 4.114 3.162 4.801 . 0 0 "[ . 1 . 2]" 1
97 1 16 TYR HA 1 48 GLY HA3 0.000 . 3.500 3.270 3.037 3.517 0.017 17 0 "[ . 1 . 2]" 1
98 1 16 TYR HA 1 48 GLY HA2 0.000 . 5.000 2.220 2.013 2.400 . 0 0 "[ . 1 . 2]" 1
99 1 16 TYR HA 1 17 PHE H 0.000 . 2.700 2.134 2.071 2.222 . 0 0 "[ . 1 . 2]" 1
100 1 16 TYR HA 1 17 PHE QD 0.000 . 7.000 5.472 5.334 5.625 . 0 0 "[ . 1 . 2]" 1
101 1 17 PHE H 1 17 PHE QD 0.000 . 4.700 3.666 3.495 3.820 . 0 0 "[ . 1 . 2]" 1
102 1 17 PHE H 1 17 PHE HB2 0.000 . 3.500 3.492 3.413 3.525 0.025 10 0 "[ . 1 . 2]" 1
103 1 17 PHE H 1 17 PHE HB3 0.000 . 2.700 2.565 2.395 2.659 . 0 0 "[ . 1 . 2]" 1
104 1 17 PHE HA 1 17 PHE HB2 0.000 . 2.700 2.279 2.258 2.307 . 0 0 "[ . 1 . 2]" 1
105 1 17 PHE QE 1 23 PHE HB2 0.000 . 7.000 4.730 4.644 4.865 . 0 0 "[ . 1 . 2]" 1
106 1 17 PHE QE 1 23 PHE HB3 0.000 . 7.000 5.479 5.397 5.537 . 0 0 "[ . 1 . 2]" 1
107 1 17 PHE QD 1 23 PHE HA 0.000 . 4.700 2.174 2.114 2.235 . 0 0 "[ . 1 . 2]" 1
108 1 17 PHE QD 1 23 PHE HB2 0.000 . 7.000 2.941 2.776 3.032 . 0 0 "[ . 1 . 2]" 1
109 1 17 PHE HA 1 23 PHE HA 0.000 . 2.700 2.479 2.384 2.592 . 0 0 "[ . 1 . 2]" 1
110 1 17 PHE HA 1 24 VAL MG1 0.000 . 5.000 4.243 4.212 4.279 . 0 0 "[ . 1 . 2]" 1
111 1 17 PHE H 1 45 ILE MG 0.000 . 7.500 3.956 2.890 5.666 . 0 0 "[ . 1 . 2]" 1
112 1 17 PHE HZ 1 46 ALA MB 0.000 . 6.500 5.377 5.318 5.422 . 0 0 "[ . 1 . 2]" 1
113 1 17 PHE H 1 48 GLY HA2 0.000 . 5.000 2.830 2.714 2.928 . 0 0 "[ . 1 . 2]" 1
114 1 17 PHE QD 1 48 GLY HA3 0.000 . 8.000 6.477 6.323 6.707 . 0 0 "[ . 1 . 2]" 1
115 1 17 PHE QD 1 48 GLY HA2 0.000 . 8.000 5.043 4.906 5.276 . 0 0 "[ . 1 . 2]" 1
116 1 17 PHE QE 1 49 ILE HB 0.000 . 7.000 6.326 6.058 6.460 . 0 0 "[ . 1 . 2]" 1
117 1 17 PHE QE 1 49 ILE MD 0.000 . 8.500 3.822 3.130 4.426 . 0 0 "[ . 1 . 2]" 1
118 1 17 PHE QE 1 49 ILE MG 0.000 . 9.500 5.756 5.535 6.071 . 0 0 "[ . 1 . 2]" 1
119 1 17 PHE QE 1 49 ILE HG12 0.000 . 7.000 4.815 4.604 5.034 . 0 0 "[ . 1 . 2]" 1
120 1 17 PHE QE 1 49 ILE HG13 0.000 . 7.000 4.682 4.391 4.893 . 0 0 "[ . 1 . 2]" 1
121 1 17 PHE QD 1 18 SER H 0.000 . 7.000 3.253 3.197 3.329 . 0 0 "[ . 1 . 2]" 1
122 1 17 PHE HA 1 18 SER H 0.000 . 2.700 2.226 2.144 2.297 . 0 0 "[ . 1 . 2]" 1
123 1 17 PHE HB2 1 18 SER H 0.000 . 3.500 3.554 3.532 3.579 0.079 20 0 "[ . 1 . 2]" 1
124 1 17 PHE HB3 1 18 SER H 0.000 . 5.000 4.069 4.025 4.135 . 0 0 "[ . 1 . 2]" 1
125 1 18 SER H 1 18 SER HB2 0.000 . 3.500 3.096 2.799 3.609 0.109 3 0 "[ . 1 . 2]" 1
126 1 18 SER H 1 18 SER HB3 0.000 . 2.700 2.492 2.403 2.727 0.027 3 0 "[ . 1 . 2]" 1
127 1 18 SER HA 1 18 SER HB2 0.000 . 2.700 2.411 2.360 2.553 . 0 0 "[ . 1 . 2]" 1
128 1 18 SER HA 1 46 ALA MB 0.000 . 6.500 2.705 2.461 2.956 . 0 0 "[ . 1 . 2]" 1
129 1 18 SER H 1 24 VAL MG1 0.000 . 6.000 4.852 4.762 4.927 . 0 0 "[ . 1 . 2]" 1
130 1 18 SER HA 1 45 ILE HA 0.000 . 3.500 2.499 2.167 3.076 . 0 0 "[ . 1 . 2]" 1
131 1 18 SER HA 1 19 ASP H 0.000 . 2.700 2.026 1.974 2.060 . 0 0 "[ . 1 . 2]" 1
132 1 19 ASP H 1 19 ASP HB3 0.000 . 2.700 2.574 2.395 2.718 0.018 4 0 "[ . 1 . 2]" 1
133 1 19 ASP HA 1 19 ASP HB2 0.000 . 2.700 2.539 2.445 2.640 . 0 0 "[ . 1 . 2]" 1
134 1 19 ASP HA 1 19 ASP HB3 0.000 . 2.700 2.408 2.336 2.483 . 0 0 "[ . 1 . 2]" 1
135 1 18 SER HB3 1 20 ASP H 0.000 . 5.000 3.776 3.503 4.854 . 0 0 "[ . 1 . 2]" 1
136 1 19 ASP H 1 20 ASP H 0.000 . 3.500 3.058 2.884 3.210 . 0 0 "[ . 1 . 2]" 1
137 1 19 ASP HA 1 20 ASP H 0.000 . 5.000 3.482 3.448 3.519 . 0 0 "[ . 1 . 2]" 1
138 1 19 ASP HB2 1 20 ASP H 0.000 . 6.000 3.834 3.590 3.975 . 0 0 "[ . 1 . 2]" 1
139 1 19 ASP HA 1 46 ALA MB 0.000 . 3.500 2.933 2.740 3.040 . 0 0 "[ . 1 . 2]" 1
140 1 20 ASP H 1 20 ASP HB3 0.000 . 2.700 2.455 2.262 2.721 0.021 12 0 "[ . 1 . 2]" 1
141 1 17 PHE HZ 1 21 GLY H 0.000 . 5.000 3.148 3.003 3.284 . 0 0 "[ . 1 . 2]" 1
142 1 19 ASP HA 1 21 GLY H 0.000 . 5.000 3.759 3.561 3.908 . 0 0 "[ . 1 . 2]" 1
143 1 20 ASP H 1 21 GLY H 0.000 . 2.700 2.700 2.655 2.728 0.028 3 0 "[ . 1 . 2]" 1
144 1 20 ASP HA 1 21 GLY H 0.000 . 5.000 3.446 3.410 3.474 . 0 0 "[ . 1 . 2]" 1
145 1 18 SER H 1 22 THR H 0.000 . 5.000 3.670 3.562 3.790 . 0 0 "[ . 1 . 2]" 1
146 1 21 GLY H 1 22 THR H 0.000 . 2.700 1.881 1.819 1.984 . 0 0 "[ . 1 . 2]" 1
147 1 21 GLY HA3 1 22 THR H 0.000 . 5.000 3.529 3.515 3.557 . 0 0 "[ . 1 . 2]" 1
148 1 21 GLY HA2 1 22 THR H 0.000 . 3.500 2.917 2.855 2.971 . 0 0 "[ . 1 . 2]" 1
149 1 22 THR H 1 22 THR HB 0.000 . 2.700 2.773 2.740 2.800 0.100 2 0 "[ . 1 . 2]" 1
150 1 15 LYS QD 1 23 PHE QE 0.000 . 8.000 3.614 2.237 4.651 . 0 0 "[ . 1 . 2]" 1
151 1 17 PHE QD 1 23 PHE H 0.000 . 7.000 3.266 3.136 3.396 . 0 0 "[ . 1 . 2]" 1
152 1 17 PHE QE 1 23 PHE H 0.000 . 7.000 4.002 3.929 4.067 . 0 0 "[ . 1 . 2]" 1
153 1 17 PHE QE 1 23 PHE QD 0.000 . 9.000 5.994 5.767 6.141 . 0 0 "[ . 1 . 2]" 1
154 1 22 THR HA 1 23 PHE H 0.000 . 2.700 2.125 2.085 2.162 . 0 0 "[ . 1 . 2]" 1
155 1 22 THR HB 1 23 PHE H 0.000 . 5.000 4.057 3.879 4.225 . 0 0 "[ . 1 . 2]" 1
156 1 23 PHE H 1 23 PHE HB2 0.000 . 2.700 2.739 2.721 2.769 0.069 2 0 "[ . 1 . 2]" 1
157 1 23 PHE H 1 23 PHE HB3 0.000 . 2.700 2.100 2.053 2.186 . 0 0 "[ . 1 . 2]" 1
158 1 23 PHE HA 1 23 PHE HB2 0.000 . 2.700 2.358 2.343 2.388 . 0 0 "[ . 1 . 2]" 1
159 1 23 PHE HZ 1 25 CYS HA 0.000 . 3.500 2.490 2.280 2.665 . 0 0 "[ . 1 . 2]" 1
160 1 23 PHE QE 1 25 CYS HA 0.000 . 5.500 2.761 2.578 3.019 . 0 0 "[ . 1 . 2]" 1
161 1 23 PHE HZ 1 26 GLU QG 0.000 . 6.000 2.714 2.033 4.460 . 0 0 "[ . 1 . 2]" 1
162 1 23 PHE HZ 1 26 GLU HB3 0.000 . 5.000 4.688 4.448 4.999 . 0 0 "[ . 1 . 2]" 1
163 1 23 PHE HZ 1 26 GLU HB2 0.000 . 3.500 3.428 3.105 3.575 0.075 11 0 "[ . 1 . 2]" 1
164 1 22 THR MG 1 23 PHE H 0.000 . 4.200 2.415 2.223 2.610 . 0 0 "[ . 1 . 2]" 1
165 1 17 PHE QD 1 24 VAL H 0.000 . 7.000 4.222 4.038 4.409 . 0 0 "[ . 1 . 2]" 1
166 1 17 PHE HA 1 24 VAL H 0.000 . 2.700 2.086 1.779 2.296 . 0 0 "[ . 1 . 2]" 1
167 1 23 PHE QD 1 24 VAL H 0.000 . 5.500 3.242 2.643 3.533 . 0 0 "[ . 1 . 2]" 1
168 1 23 PHE HA 1 24 VAL H 0.000 . 2.700 2.267 2.154 2.400 . 0 0 "[ . 1 . 2]" 1
169 1 24 VAL H 1 24 VAL HB 0.000 . 2.700 2.498 2.441 2.614 . 0 0 "[ . 1 . 2]" 1
170 1 7 CYS HB2 1 25 CYS QB 0.000 . 6.000 2.859 2.702 3.514 . 0 0 "[ . 1 . 2]" 1
171 1 16 TYR HB2 1 25 CYS H 0.000 . 3.500 2.689 2.052 3.521 0.021 17 0 "[ . 1 . 2]" 1
172 1 23 PHE HA 1 25 CYS H 0.000 . 6.000 4.406 4.272 4.804 . 0 0 "[ . 1 . 2]" 1
173 1 24 VAL H 1 25 CYS H 0.000 . 2.700 2.260 2.053 2.646 . 0 0 "[ . 1 . 2]" 1
174 1 24 VAL HA 1 25 CYS H 0.000 . 6.000 3.537 3.512 3.570 . 0 0 "[ . 1 . 2]" 1
175 1 24 VAL HB 1 25 CYS H 0.000 . 2.700 2.346 2.056 2.511 . 0 0 "[ . 1 . 2]" 1
176 1 24 VAL MG2 1 25 CYS H 0.000 . 5.000 3.791 3.644 3.934 . 0 0 "[ . 1 . 2]" 1
177 1 25 CYS HA 1 25 CYS HB3 0.000 . 2.700 2.766 2.509 2.810 0.110 13 0 "[ . 1 . 2]" 1
178 1 25 CYS HA 1 25 CYS HB2 0.000 . 2.700 2.189 2.136 2.497 . 0 0 "[ . 1 . 2]" 1
179 1 23 PHE HZ 1 26 GLU H 0.000 . 3.500 3.104 2.587 3.517 0.017 6 0 "[ . 1 . 2]" 1
180 1 25 CYS HA 1 26 GLU H 0.000 . 2.700 2.565 2.419 2.701 0.001 15 0 "[ . 1 . 2]" 1
181 1 25 CYS HB3 1 26 GLU H 0.000 . 5.000 3.761 3.595 3.914 . 0 0 "[ . 1 . 2]" 1
182 1 25 CYS HB2 1 26 GLU H 0.000 . 2.700 2.716 2.157 2.779 0.079 7 0 "[ . 1 . 2]" 1
183 1 26 GLU H 1 26 GLU HB3 0.000 . 3.500 3.480 3.001 3.559 0.059 19 0 "[ . 1 . 2]" 1
184 1 26 GLU H 1 26 GLU HB2 0.000 . 3.500 2.321 2.173 2.520 . 0 0 "[ . 1 . 2]" 1
185 1 15 LYS HA 1 27 GLY H 0.000 . 5.000 2.741 2.128 3.417 . 0 0 "[ . 1 . 2]" 1
186 1 26 GLU HA 1 27 GLY H 0.000 . 2.700 2.145 2.077 2.275 . 0 0 "[ . 1 . 2]" 1
187 1 26 GLU HG3 1 27 GLY H 0.000 . 5.000 4.182 3.059 4.997 . 0 0 "[ . 1 . 2]" 1
188 1 26 GLU HG2 1 27 GLY H 0.000 . 5.000 3.878 3.202 4.475 . 0 0 "[ . 1 . 2]" 1
189 1 26 GLU QB 1 27 GLY H 0.000 . 6.000 3.019 2.552 3.716 . 0 0 "[ . 1 . 2]" 1
190 1 16 TYR QD 1 27 GLY H 0.000 . 5.500 3.334 2.007 4.817 . 0 0 "[ . 1 . 2]" 1
191 1 16 TYR QE 1 27 GLY H 0.000 . 5.500 3.872 3.208 4.501 . 0 0 "[ . 1 . 2]" 1
192 1 12 LYS HA 1 28 GLU H 0.000 . 7.000 4.059 2.897 5.195 . 0 0 "[ . 1 . 2]" 1
193 1 8 CYS HA 1 28 GLU H 0.000 . 6.000 4.758 3.424 6.531 0.531 8 1 "[ . + 1 . 2]" 1
194 1 26 GLU QB 1 28 GLU H 0.000 . 8.000 4.958 4.489 5.201 . 0 0 "[ . 1 . 2]" 1
195 1 27 GLY HA3 1 28 GLU H 0.000 . 3.500 3.319 3.257 3.404 . 0 0 "[ . 1 . 2]" 1
196 1 27 GLY HA2 1 28 GLU H 0.000 . 2.700 2.153 2.097 2.215 . 0 0 "[ . 1 . 2]" 1
197 1 28 GLU H 1 28 GLU QG 0.000 . 4.500 3.577 2.368 4.086 . 0 0 "[ . 1 . 2]" 1
198 1 28 GLU H 1 29 SER H 0.000 . 2.700 2.395 2.013 2.732 0.032 12 0 "[ . 1 . 2]" 1
199 1 28 GLU QB 1 29 SER H 0.000 . 6.000 3.315 2.670 3.876 . 0 0 "[ . 1 . 2]" 1
200 1 29 SER H 1 29 SER HB2 0.000 . 3.500 3.092 2.245 3.571 0.071 8 0 "[ . 1 . 2]" 1
201 1 29 SER H 1 29 SER HB3 0.000 . 3.500 2.915 2.068 3.569 0.069 5 0 "[ . 1 . 2]" 1
202 1 29 SER HA 1 30 ASP H 0.000 . 3.500 2.161 2.034 2.308 . 0 0 "[ . 1 . 2]" 1
203 1 29 SER HB3 1 30 ASP H 0.000 . 5.000 4.280 3.355 4.631 . 0 0 "[ . 1 . 2]" 1
204 1 30 ASP H 1 30 ASP HB3 0.000 . 2.700 2.502 2.140 2.736 0.036 6 0 "[ . 1 . 2]" 1
205 1 30 ASP H 1 30 ASP HB2 0.000 . 3.500 2.748 2.354 3.089 . 0 0 "[ . 1 . 2]" 1
206 1 30 ASP HA 1 30 ASP HB2 0.000 . 2.700 2.499 2.283 2.635 . 0 0 "[ . 1 . 2]" 1
207 1 30 ASP HA 1 31 PRO HD3 0.000 . 2.700 2.204 2.065 2.356 . 0 0 "[ . 1 . 2]" 1
208 1 30 ASP HA 1 31 PRO HD2 0.000 . 2.700 2.290 2.197 2.403 . 0 0 "[ . 1 . 2]" 1
209 1 12 LYS HB2 1 30 ASP HA 0.000 . 5.000 2.510 2.068 3.614 . 0 0 "[ . 1 . 2]" 1
210 1 12 LYS HB3 1 30 ASP HA 0.000 . 5.000 3.116 2.197 4.103 . 0 0 "[ . 1 . 2]" 1
211 1 31 PRO HA 1 32 ARG H 0.000 . 5.000 2.843 2.186 3.521 . 0 0 "[ . 1 . 2]" 1
212 1 31 PRO QD 1 32 ARG H 0.000 . 6.000 3.748 2.898 4.527 . 0 0 "[ . 1 . 2]" 1
213 1 32 ARG H 1 32 ARG HB2 0.000 . 3.500 2.860 2.149 3.538 0.038 18 0 "[ . 1 . 2]" 1
214 1 32 ARG H 1 32 ARG QG 0.000 . 4.500 3.758 2.224 4.131 . 0 0 "[ . 1 . 2]" 1
215 1 32 ARG H 1 33 ASN H 0.000 . 2.700 2.211 1.717 2.707 0.007 16 0 "[ . 1 . 2]" 1
216 1 32 ARG QB 1 33 ASN H 0.000 . 6.000 2.767 2.359 3.116 . 0 0 "[ . 1 . 2]" 1
217 1 33 ASN H 1 33 ASN HB3 0.000 . 3.500 2.644 2.340 3.121 . 0 0 "[ . 1 . 2]" 1
218 1 33 ASN HA 1 34 PRO HD3 0.000 . 2.700 2.121 2.030 2.225 . 0 0 "[ . 1 . 2]" 1
219 1 33 ASN HA 1 34 PRO HD2 0.000 . 2.700 2.405 2.247 2.615 . 0 0 "[ . 1 . 2]" 1
220 1 33 ASN H 1 34 PRO HD3 0.000 . 5.000 4.797 4.632 4.904 . 0 0 "[ . 1 . 2]" 1
221 1 33 ASN H 1 34 PRO HD2 0.000 . 5.000 5.018 5.000 5.032 0.032 20 0 "[ . 1 . 2]" 1
222 1 30 ASP HB3 1 33 ASN H 0.000 . 5.000 2.877 1.978 3.798 . 0 0 "[ . 1 . 2]" 1
223 1 33 ASN HB3 1 34 PRO QD 0.000 . 6.000 3.654 3.411 3.953 . 0 0 "[ . 1 . 2]" 1
224 1 34 PRO HA 1 35 LYS H 0.000 . 2.700 2.519 2.204 2.754 0.054 16 0 "[ . 1 . 2]" 1
225 1 35 LYS H 1 35 LYS QD 0.000 . 6.000 3.587 2.015 4.749 . 0 0 "[ . 1 . 2]" 1
226 1 35 LYS HA 1 36 ALA H 0.000 . 2.700 2.303 2.113 2.806 0.106 20 0 "[ . 1 . 2]" 1
227 1 35 LYS QB 1 36 ALA H 0.000 . 3.700 3.833 3.652 4.022 0.322 6 0 "[ . 1 . 2]" 1
228 1 8 CYS HB3 1 37 CYS HB3 0.000 . 5.000 3.648 2.533 5.033 0.033 18 0 "[ . 1 . 2]" 1
229 1 8 CYS HB3 1 37 CYS HB2 0.000 . 5.000 3.551 2.733 4.346 . 0 0 "[ . 1 . 2]" 1
230 1 36 ALA HA 1 37 CYS H 0.000 . 2.700 2.168 2.066 2.352 . 0 0 "[ . 1 . 2]" 1
231 1 36 ALA H 1 37 CYS H 0.000 . 5.000 4.321 3.837 4.585 . 0 0 "[ . 1 . 2]" 1
232 1 36 ALA MB 1 37 CYS H 0.000 . 5.000 3.115 2.386 3.648 . 0 0 "[ . 1 . 2]" 1
233 1 37 CYS H 1 37 CYS HB2 0.000 . 3.500 2.916 2.512 3.397 . 0 0 "[ . 1 . 2]" 1
234 1 37 CYS HA 1 38 PRO HD3 0.000 . 3.500 2.530 2.109 3.816 0.316 17 0 "[ . 1 . 2]" 1
235 1 37 CYS HA 1 38 PRO HD2 0.000 . 3.500 2.514 2.080 4.110 0.610 18 1 "[ . 1 . + 2]" 1
236 1 38 PRO HA 1 39 ARG H 0.000 . 3.500 2.651 2.152 3.525 0.025 12 0 "[ . 1 . 2]" 1
237 1 38 PRO QB 1 39 ARG H 0.000 . 6.000 3.026 1.890 3.967 . 0 0 "[ . 1 . 2]" 1
238 1 39 ARG H 1 40 ASN H 0.000 . 2.700 2.741 1.636 3.516 0.816 7 7 "[ **+ ** * . - 2]" 1
239 1 39 ARG HA 1 40 ASN H 0.000 . 5.000 3.021 2.324 3.533 . 0 0 "[ . 1 . 2]" 1
240 1 39 ARG QB 1 40 ASN H 0.000 . 6.000 3.274 1.859 4.027 . 0 0 "[ . 1 . 2]" 1
241 1 40 ASN H 1 40 ASN HB2 0.000 . 3.500 2.719 2.192 3.518 0.018 3 0 "[ . 1 . 2]" 1
242 1 40 ASN HA 1 41 CYS H 0.000 . 2.700 2.310 2.072 2.753 0.053 2 0 "[ . 1 . 2]" 1
243 1 40 ASN HB3 1 41 CYS H 0.000 . 5.000 3.168 1.801 4.441 . 0 0 "[ . 1 . 2]" 1
244 1 40 ASN HB2 1 41 CYS H 0.000 . 5.000 3.987 2.876 4.543 . 0 0 "[ . 1 . 2]" 1
245 1 41 CYS H 1 41 CYS HB2 0.000 . 3.500 2.621 2.293 3.557 0.057 18 0 "[ . 1 . 2]" 1
246 1 6 ASN HB3 1 42 ASP HB2 0.000 . 5.000 3.682 2.205 4.969 . 0 0 "[ . 1 . 2]" 1
247 1 3 ILE MG 1 42 ASP HA 0.000 . 6.500 5.247 5.087 5.332 . 0 0 "[ . 1 . 2]" 1
248 1 3 ILE QG 1 42 ASP HA 0.000 . 6.500 5.625 5.275 5.905 . 0 0 "[ . 1 . 2]" 1
249 1 6 ASN HB2 1 42 ASP HB2 0.000 . 5.000 4.377 2.849 5.045 0.045 19 0 "[ . 1 . 2]" 1
250 1 41 CYS HB3 1 42 ASP H 0.000 . 5.000 3.375 2.879 3.751 . 0 0 "[ . 1 . 2]" 1
251 1 42 ASP H 1 42 ASP HB3 0.000 . 3.500 2.874 2.714 3.306 . 0 0 "[ . 1 . 2]" 1
252 1 42 ASP H 1 42 ASP HB2 0.000 . 3.500 2.879 2.668 3.210 . 0 0 "[ . 1 . 2]" 1
253 1 42 ASP HA 1 43 PRO HD3 0.000 . 2.700 2.667 2.331 2.735 0.035 7 0 "[ . 1 . 2]" 1
254 1 42 ASP HA 1 43 PRO HD2 0.000 . 2.700 2.143 2.034 2.257 . 0 0 "[ . 1 . 2]" 1
255 1 24 VAL MG2 1 44 ARG QH 0.000 . 7.500 3.763 2.094 5.154 . 0 0 "[ . 1 . 2]" 1
256 1 24 VAL MG1 1 44 ARG QH 0.000 . 8.500 3.233 1.757 6.127 . 0 0 "[ . 1 . 2]" 1
257 1 44 ARG H 1 44 ARG QH 0.000 . 5.000 3.683 2.506 4.244 . 0 0 "[ . 1 . 2]" 1
258 1 43 PRO HA 1 44 ARG H 0.000 . 5.000 3.441 3.384 3.492 . 0 0 "[ . 1 . 2]" 1
259 1 44 ARG H 1 44 ARG QB 0.000 . 3.700 2.320 2.040 2.808 . 0 0 "[ . 1 . 2]" 1
260 1 44 ARG H 1 44 ARG QG 0.000 . 4.500 3.099 1.879 4.087 . 0 0 "[ . 1 . 2]" 1
261 1 44 ARG QB 1 44 ARG QH 0.000 . 5.200 2.429 1.902 3.467 . 0 0 "[ . 1 . 2]" 1
262 1 44 ARG HA 1 44 ARG QG 0.000 . 3.700 2.413 2.138 3.339 . 0 0 "[ . 1 . 2]" 1
263 1 24 VAL MG2 1 45 ILE QG 0.000 . 7.000 2.265 2.065 2.665 . 0 0 "[ . 1 . 2]" 1
264 1 24 VAL MG1 1 45 ILE HA 0.000 . 6.500 4.056 3.708 4.252 . 0 0 "[ . 1 . 2]" 1
265 1 42 ASP HB3 1 45 ILE H 0.000 . 5.000 3.461 2.842 3.923 . 0 0 "[ . 1 . 2]" 1
266 1 43 PRO HA 1 45 ILE H 0.000 . 5.000 4.162 3.655 4.483 . 0 0 "[ . 1 . 2]" 1
267 1 43 PRO HD3 1 45 ILE H 0.000 . 7.000 5.671 5.460 5.838 . 0 0 "[ . 1 . 2]" 1
268 1 43 PRO HD2 1 45 ILE H 0.000 . 7.000 5.015 4.831 5.257 . 0 0 "[ . 1 . 2]" 1
269 1 44 ARG H 1 45 ILE H 0.000 . 2.700 2.673 2.509 2.715 0.015 7 0 "[ . 1 . 2]" 1
270 1 44 ARG HA 1 45 ILE H 0.000 . 6.000 3.514 3.432 3.557 . 0 0 "[ . 1 . 2]" 1
271 1 45 ILE H 1 45 ILE HB 0.000 . 2.700 2.190 2.056 2.430 . 0 0 "[ . 1 . 2]" 1
272 1 45 ILE H 1 45 ILE HG13 0.000 . 5.000 3.447 2.778 4.378 . 0 0 "[ . 1 . 2]" 1
273 1 45 ILE H 1 45 ILE HG12 0.000 . 5.000 4.376 4.065 4.668 . 0 0 "[ . 1 . 2]" 1
274 1 17 PHE H 1 46 ALA H 0.000 . 7.000 4.049 3.930 4.200 . 0 0 "[ . 1 . 2]" 1
275 1 19 ASP H 1 46 ALA H 0.000 . 7.000 3.383 3.248 3.495 . 0 0 "[ . 1 . 2]" 1
276 1 18 SER HA 1 46 ALA H 0.000 . 2.700 2.437 2.235 2.606 . 0 0 "[ . 1 . 2]" 1
277 1 45 ILE HA 1 46 ALA H 0.000 . 2.700 2.234 2.082 2.363 . 0 0 "[ . 1 . 2]" 1
278 1 45 ILE QG 1 46 ALA H 0.000 . 3.700 3.052 1.901 3.443 . 0 0 "[ . 1 . 2]" 1
279 1 45 ILE H 1 46 ALA H 0.000 . 8.500 4.597 4.537 4.662 . 0 0 "[ . 1 . 2]" 1
280 1 17 PHE H 1 47 TYR H 0.000 . 3.500 3.418 3.268 3.477 . 0 0 "[ . 1 . 2]" 1
281 1 18 SER HA 1 47 TYR H 0.000 . 6.000 3.816 3.668 3.918 . 0 0 "[ . 1 . 2]" 1
282 1 45 ILE QG 1 47 TYR H 0.000 . 4.500 2.695 2.299 3.174 . 0 0 "[ . 1 . 2]" 1
283 1 45 ILE HA 1 47 TYR H 0.000 . 5.000 4.070 3.803 4.221 . 0 0 "[ . 1 . 2]" 1
284 1 46 ALA H 1 47 TYR H 0.000 . 2.700 1.963 1.836 2.155 . 0 0 "[ . 1 . 2]" 1
285 1 46 ALA HA 1 47 TYR H 0.000 . 5.000 3.515 3.492 3.535 . 0 0 "[ . 1 . 2]" 1
286 1 46 ALA MB 1 47 TYR H 0.000 . 4.200 2.414 2.304 2.573 . 0 0 "[ . 1 . 2]" 1
287 1 46 ALA MB 1 47 TYR QD 0.000 . 6.200 2.721 2.494 2.951 . 0 0 "[ . 1 . 2]" 1
288 1 47 TYR H 1 47 TYR QD 0.000 . 5.500 3.322 3.108 3.472 . 0 0 "[ . 1 . 2]" 1
289 1 45 ILE QG 1 48 GLY H 0.000 . 8.000 6.375 5.080 7.169 . 0 0 "[ . 1 . 2]" 1
290 1 47 TYR QD 1 48 GLY H 0.000 . 5.500 3.525 2.765 4.398 . 0 0 "[ . 1 . 2]" 1
291 1 47 TYR HA 1 48 GLY H 0.000 . 2.700 2.628 2.457 2.722 0.022 14 0 "[ . 1 . 2]" 1
292 1 47 TYR HB3 1 48 GLY H 0.000 . 3.500 3.077 2.398 3.365 . 0 0 "[ . 1 . 2]" 1
293 1 47 TYR HB2 1 48 GLY H 0.000 . 2.700 2.116 1.826 2.707 0.007 7 0 "[ . 1 . 2]" 1
294 1 48 GLY H 1 48 GLY HA3 0.000 . 2.700 2.522 2.450 2.555 . 0 0 "[ . 1 . 2]" 1
295 1 15 LYS H 1 49 ILE H 0.000 . 3.500 3.450 3.261 3.560 0.060 18 0 "[ . 1 . 2]" 1
296 1 16 TYR HA 1 49 ILE H 0.000 . 5.000 3.778 3.492 4.043 . 0 0 "[ . 1 . 2]" 1
297 1 17 PHE QD 1 49 ILE H 0.000 . 7.000 4.721 4.620 4.823 . 0 0 "[ . 1 . 2]" 1
298 1 17 PHE QE 1 49 ILE H 0.000 . 7.000 6.475 6.440 6.514 . 0 0 "[ . 1 . 2]" 1
299 1 7 CYS H 1 45 ILE MD 0.000 . 6.500 3.416 2.626 4.831 . 0 0 "[ . 1 . 2]" 1
300 1 48 GLY HA3 1 49 ILE H 0.000 . 3.500 3.317 3.248 3.387 . 0 0 "[ . 1 . 2]" 1
301 1 48 GLY HA2 1 49 ILE H 0.000 . 2.700 2.150 2.123 2.185 . 0 0 "[ . 1 . 2]" 1
302 1 49 ILE H 1 49 ILE HB 0.000 . 3.500 2.484 2.377 2.550 . 0 0 "[ . 1 . 2]" 1
303 1 49 ILE H 1 49 ILE HG13 0.000 . 5.000 3.248 2.265 3.817 . 0 0 "[ . 1 . 2]" 1
304 1 49 ILE H 1 49 ILE HG12 0.000 . 5.000 2.796 2.231 3.735 . 0 0 "[ . 1 . 2]" 1
305 1 49 ILE HA 1 50 CYS H 0.000 . 2.700 2.185 2.107 2.272 . 0 0 "[ . 1 . 2]" 1
306 1 49 ILE HB 1 50 CYS H 0.000 . 7.000 4.457 4.401 4.504 . 0 0 "[ . 1 . 2]" 1
307 1 49 ILE MG 1 50 CYS H 0.000 . 6.500 3.421 3.126 3.654 . 0 0 "[ . 1 . 2]" 1
308 1 49 ILE MD 1 50 CYS H 0.000 . 8.500 4.488 3.759 5.626 . 0 0 "[ . 1 . 2]" 1
309 1 49 ILE HG12 1 50 CYS H 0.000 . 7.000 5.143 4.833 5.393 . 0 0 "[ . 1 . 2]" 1
310 1 49 ILE HG13 1 50 CYS H 0.000 . 7.000 5.547 4.991 5.918 . 0 0 "[ . 1 . 2]" 1
311 1 50 CYS H 1 50 CYS HB2 0.000 . 3.500 2.747 2.228 2.911 . 0 0 "[ . 1 . 2]" 1
312 1 50 CYS HA 1 50 CYS HB3 0.000 . 2.700 2.378 2.307 2.702 0.002 11 0 "[ . 1 . 2]" 1
313 1 50 CYS HA 1 51 PRO HD3 0.000 . 2.700 2.171 2.101 2.292 . 0 0 "[ . 1 . 2]" 1
314 1 50 CYS HA 1 51 PRO HD2 0.000 . 3.500 2.396 2.158 2.629 . 0 0 "[ . 1 . 2]" 1
315 1 51 PRO HA 1 52 LEU H 0.000 . 3.500 2.835 2.129 3.516 0.016 13 0 "[ . 1 . 2]" 1
316 1 10 GLY HA3 1 16 TYR QE 0.000 . 7.000 2.484 1.850 3.243 . 0 0 "[ . 1 . 2]" 1
317 1 10 GLY HA2 1 16 TYR QE 0.000 . 7.000 3.077 2.614 4.058 . 0 0 "[ . 1 . 2]" 1
318 1 11 THR H 1 16 TYR QE 0.000 . 5.500 2.846 1.756 4.004 . 0 0 "[ . 1 . 2]" 1
319 1 18 SER HA 1 24 VAL MG1 0.000 . 6.500 5.340 5.307 5.372 . 0 0 "[ . 1 . 2]" 1
320 1 16 TYR QE 1 17 PHE H 0.000 . 7.000 6.100 5.373 6.444 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 36
_Distance_constraint_stats_list.Viol_count 174
_Distance_constraint_stats_list.Viol_total 923.617
_Distance_constraint_stats_list.Viol_max 2.227
_Distance_constraint_stats_list.Viol_rms 0.2702
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0641
_Distance_constraint_stats_list.Viol_average_violations_only 0.2654
_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 5 THR 0.154 0.059 17 0 "[ . 1 . 2]"
1 7 CYS 42.022 2.227 8 16 "[*****-*+*1** *.* ***]"
1 11 THR 0.015 0.012 19 0 "[ . 1 . 2]"
1 12 LYS 0.028 0.011 15 0 "[ . 1 . 2]"
1 14 CYS 0.380 0.083 19 0 "[ . 1 . 2]"
1 15 LYS 0.134 0.020 8 0 "[ . 1 . 2]"
1 16 TYR 0.192 0.044 6 0 "[ . 1 . 2]"
1 17 PHE 1.082 0.080 3 0 "[ . 1 . 2]"
1 18 SER 0.981 0.066 3 0 "[ . 1 . 2]"
1 21 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 THR 0.981 0.066 3 0 "[ . 1 . 2]"
1 24 VAL 0.012 0.012 17 0 "[ . 1 . 2]"
1 25 CYS 0.181 0.044 6 0 "[ . 1 . 2]"
1 27 GLY 0.365 0.083 19 0 "[ . 1 . 2]"
1 28 GLU 42.022 2.227 8 16 "[*****-*+*1** *.* ***]"
1 29 SER 0.028 0.011 15 0 "[ . 1 . 2]"
1 30 ASP 0.350 0.055 18 0 "[ . 1 . 2]"
1 33 ASN 0.350 0.055 18 0 "[ . 1 . 2]"
1 42 ASP 1.011 0.082 19 0 "[ . 1 . 2]"
1 45 ILE 0.856 0.082 19 0 "[ . 1 . 2]"
1 46 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 TYR 1.082 0.080 3 0 "[ . 1 . 2]"
1 49 ILE 0.134 0.020 8 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 11 THR O 1 14 CYS H 1.880 . 2.300 1.984 1.882 2.304 0.004 19 0 "[ . 1 . 2]" 2
2 1 11 THR O 1 14 CYS N 1.880 . 3.200 2.951 2.837 3.212 0.012 19 0 "[ . 1 . 2]" 2
3 1 16 TYR H 1 25 CYS O 1.880 . 2.300 2.274 2.150 2.344 0.044 6 0 "[ . 1 . 2]" 2
4 1 16 TYR N 1 25 CYS O 1.880 . 3.200 2.660 2.567 2.735 . 0 0 "[ . 1 . 2]" 2
5 1 17 PHE H 1 47 TYR O 1.880 . 2.300 1.912 1.895 1.949 . 0 0 "[ . 1 . 2]" 2
6 1 17 PHE N 1 47 TYR O 1.880 . 3.200 2.874 2.849 2.908 . 0 0 "[ . 1 . 2]" 2
7 1 18 SER O 1 21 GLY H 1.880 . 2.300 2.049 2.008 2.109 . 0 0 "[ . 1 . 2]" 2
8 1 18 SER O 1 21 GLY N 1.880 . 3.200 3.019 2.973 3.076 . 0 0 "[ . 1 . 2]" 2
9 1 16 TYR O 1 25 CYS H 1.880 . 2.300 2.004 1.924 2.308 0.008 18 0 "[ . 1 . 2]" 2
10 1 16 TYR O 1 25 CYS N 1.880 . 3.200 2.966 2.899 3.126 . 0 0 "[ . 1 . 2]" 2
11 1 42 ASP O 1 45 ILE H 1.880 . 2.300 2.336 2.253 2.382 0.082 19 0 "[ . 1 . 2]" 2
12 1 42 ASP O 1 45 ILE N 1.880 . 3.200 3.105 2.940 3.233 0.033 20 0 "[ . 1 . 2]" 2
13 1 17 PHE O 1 46 ALA H 1.880 . 2.300 2.047 1.968 2.207 . 0 0 "[ . 1 . 2]" 2
14 1 17 PHE O 1 46 ALA N 1.880 . 3.200 3.009 2.937 3.138 . 0 0 "[ . 1 . 2]" 2
15 1 17 PHE O 1 47 TYR H 1.880 . 2.300 2.277 2.234 2.302 0.002 3 0 "[ . 1 . 2]" 2
16 1 17 PHE O 1 47 TYR N 1.880 . 3.200 3.254 3.207 3.280 0.080 3 0 "[ . 1 . 2]" 2
17 1 16 TYR O 1 24 VAL H 1.880 . 2.300 2.038 1.915 2.312 0.012 17 0 "[ . 1 . 2]" 2
18 1 16 TYR O 1 24 VAL N 1.880 . 3.200 2.933 2.844 3.115 . 0 0 "[ . 1 . 2]" 2
19 1 15 LYS O 1 49 ILE H 1.880 . 2.300 2.008 1.955 2.241 . 0 0 "[ . 1 . 2]" 2
20 1 15 LYS O 1 49 ILE N 1.880 . 3.200 2.873 2.796 3.085 . 0 0 "[ . 1 . 2]" 2
21 1 18 SER H 1 22 THR O 1.880 . 2.300 1.960 1.933 2.011 . 0 0 "[ . 1 . 2]" 2
22 1 18 SER N 1 22 THR O 1.880 . 3.200 2.903 2.878 2.957 . 0 0 "[ . 1 . 2]" 2
23 1 18 SER O 1 22 THR H 1.880 . 2.300 2.284 2.241 2.308 0.008 9 0 "[ . 1 . 2]" 2
24 1 18 SER O 1 22 THR N 1.880 . 3.200 3.248 3.211 3.266 0.066 3 0 "[ . 1 . 2]" 2
25 1 15 LYS H 1 49 ILE O 1.880 . 2.300 2.210 1.988 2.319 0.019 20 0 "[ . 1 . 2]" 2
26 1 15 LYS N 1 49 ILE O 1.880 . 3.200 3.070 2.908 3.220 0.020 8 0 "[ . 1 . 2]" 2
27 1 5 THR O 1 42 ASP H 1.880 . 2.300 2.229 1.967 2.359 0.059 17 0 "[ . 1 . 2]" 2
28 1 5 THR O 1 42 ASP N 1.880 . 3.200 2.838 2.599 3.071 . 0 0 "[ . 1 . 2]" 2
29 1 12 LYS H 1 29 SER O 1.880 . 2.300 2.040 1.905 2.311 0.011 15 0 "[ . 1 . 2]" 2
30 1 12 LYS N 1 29 SER O 1.880 . 3.200 2.929 2.766 3.208 0.008 15 0 "[ . 1 . 2]" 2
31 1 30 ASP O 1 33 ASN H 1.880 . 2.300 2.245 1.980 2.355 0.055 18 0 "[ . 1 . 2]" 2
32 1 30 ASP O 1 33 ASN N 1.880 . 3.200 3.019 2.914 3.207 0.007 2 0 "[ . 1 . 2]" 2
33 1 14 CYS O 1 27 GLY H 1.880 . 2.300 2.173 1.893 2.383 0.083 19 0 "[ . 1 . 2]" 2
34 1 14 CYS O 1 27 GLY N 1.880 . 3.200 2.824 2.638 3.210 0.010 5 0 "[ . 1 . 2]" 2
35 1 7 CYS O 1 28 GLU H 1.880 . 2.300 3.394 2.496 4.527 2.227 8 16 "[*****-*+*1** *.* ***]" 2
36 1 7 CYS O 1 28 GLU N 1.880 . 3.200 4.207 3.474 5.102 1.902 8 16 "[*****-*+*1** *.* ***]" 2
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