NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
398870 |
1ttl   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ttl
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 318
_Distance_constraint_stats_list.Viol_count 251
_Distance_constraint_stats_list.Viol_total 621.180
_Distance_constraint_stats_list.Viol_max 1.666
_Distance_constraint_stats_list.Viol_rms 0.0528
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0049
_Distance_constraint_stats_list.Viol_average_violations_only 0.1237
_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 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 LYS 0.374 0.083 17 0 "[ . 1 . 2]"
1 3 SER 0.508 0.083 17 0 "[ . 1 . 2]"
1 4 HYP 11.743 1.666 11 9 "[ * *. *+- *. ***]"
1 5 GLY 0.926 0.062 1 0 "[ . 1 . 2]"
1 6 SER 1.699 0.079 19 0 "[ . 1 . 2]"
1 7 SER 3.834 0.359 19 0 "[ . 1 . 2]"
1 8 CYS 0.332 0.065 18 0 "[ . 1 . 2]"
1 9 SER 0.939 0.127 17 0 "[ . 1 . 2]"
1 10 HYP 0.369 0.093 16 0 "[ . 1 . 2]"
1 11 THR 0.235 0.061 9 0 "[ . 1 . 2]"
1 12 SER 1.067 0.127 17 0 "[ . 1 . 2]"
1 13 TYR 0.048 0.014 20 0 "[ . 1 . 2]"
1 14 ASN 0.356 0.056 14 0 "[ . 1 . 2]"
1 15 CYS 0.560 0.107 17 0 "[ . 1 . 2]"
1 16 CYS 0.147 0.040 14 0 "[ . 1 . 2]"
1 17 ARG 0.107 0.021 19 0 "[ . 1 . 2]"
1 18 SER 11.846 1.666 11 9 "[ * *. *+- *. ***]"
1 19 CYS 0.696 0.095 2 0 "[ . 1 . 2]"
1 20 ASN 3.494 0.479 11 0 "[ . 1 . 2]"
1 21 HYP 9.888 0.479 11 0 "[ . 1 . 2]"
1 22 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 THR 2.586 0.391 10 0 "[ . 1 . 2]"
1 24 LYS 4.397 0.393 3 0 "[ . 1 . 2]"
1 25 ARG 0.291 0.049 5 0 "[ . 1 . 2]"
1 26 CYS 0.850 0.107 17 0 "[ . 1 . 2]"
1 27 TYR 0.362 0.095 2 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 CYS HA 1 2 LYS H 0.000 . 3.500 2.419 2.215 2.936 . 0 0 "[ . 1 . 2]" 1
2 1 1 CYS HB2 1 2 LYS H 0.000 . 6.000 2.322 1.800 2.723 . 0 0 "[ . 1 . 2]" 1
3 1 1 CYS HB3 1 2 LYS H 0.000 . 6.000 3.670 3.275 3.907 . 0 0 "[ . 1 . 2]" 1
4 1 2 LYS H 1 3 SER H 0.000 . 6.000 4.220 3.905 4.462 . 0 0 "[ . 1 . 2]" 1
5 1 2 LYS H 1 14 ASN HA 0.000 . 6.000 4.343 2.924 4.946 . 0 0 "[ . 1 . 2]" 1
6 1 2 LYS H 1 17 ARG H 0.000 . 6.000 5.371 4.720 6.001 0.001 7 0 "[ . 1 . 2]" 1
7 1 2 LYS HA 1 3 SER H 0.000 . 2.700 2.433 2.168 2.783 0.083 17 0 "[ . 1 . 2]" 1
8 1 3 SER H 1 3 SER QB 0.000 . 3.700 2.753 2.466 3.110 . 0 0 "[ . 1 . 2]" 1
9 1 2 LYS QB 1 3 SER H 0.000 . 4.500 2.861 1.861 3.714 . 0 0 "[ . 1 . 2]" 1
10 1 2 LYS QG 1 3 SER H 0.000 . 7.000 4.413 3.855 4.916 . 0 0 "[ . 1 . 2]" 1
11 1 2 LYS QD 1 3 SER H 0.000 . 7.000 4.475 3.668 5.976 . 0 0 "[ . 1 . 2]" 1
12 1 3 SER H 1 6 SER QB 0.000 . 6.000 4.255 3.259 5.370 . 0 0 "[ . 1 . 2]" 1
13 1 3 SER H 1 6 SER H 0.000 . 6.000 5.353 4.338 6.036 0.036 11 0 "[ . 1 . 2]" 1
14 1 4 HYP HA 1 4 HYP HB2 0.000 . 3.500 2.264 2.239 2.290 . 0 0 "[ . 1 . 2]" 1
15 1 4 HYP HA 1 5 GLY QA 0.000 . 4.500 3.897 3.859 3.951 . 0 0 "[ . 1 . 2]" 1
16 1 4 HYP HA 1 26 CYS QB 0.000 . 4.500 2.873 2.214 3.373 . 0 0 "[ . 1 . 2]" 1
17 1 4 HYP HA 1 4 HYP HG 0.000 . 5.000 3.922 3.859 3.989 . 0 0 "[ . 1 . 2]" 1
18 1 4 HYP HB2 1 4 HYP HG 0.000 . 3.500 2.975 2.946 3.009 . 0 0 "[ . 1 . 2]" 1
19 1 3 SER QB 1 4 HYP HD1 0.000 . 6.000 2.682 1.861 3.927 . 0 0 "[ . 1 . 2]" 1
20 1 3 SER QB 1 4 HYP HG 0.000 . 7.000 3.973 3.760 4.546 . 0 0 "[ . 1 . 2]" 1
21 1 5 GLY H 1 25 ARG HA 0.000 . 6.000 5.660 4.780 5.992 . 0 0 "[ . 1 . 2]" 1
22 1 4 HYP HA 1 5 GLY H 0.000 . 2.700 2.099 2.043 2.197 . 0 0 "[ . 1 . 2]" 1
23 1 4 HYP HB2 1 5 GLY H 0.000 . 6.000 4.097 3.853 4.341 . 0 0 "[ . 1 . 2]" 1
24 1 5 GLY H 1 26 CYS QB 0.000 . 6.000 2.582 1.944 3.637 . 0 0 "[ . 1 . 2]" 1
25 1 5 GLY H 1 26 CYS HA 0.000 . 6.000 4.325 4.042 4.826 . 0 0 "[ . 1 . 2]" 1
26 1 5 GLY H 1 25 ARG QB 0.000 . 7.000 3.776 3.074 4.159 . 0 0 "[ . 1 . 2]" 1
27 1 5 GLY H 1 25 ARG QG 0.000 . 7.000 5.777 4.953 6.264 . 0 0 "[ . 1 . 2]" 1
28 1 5 GLY H 1 6 SER H 0.000 . 2.700 2.746 2.720 2.762 0.062 1 0 "[ . 1 . 2]" 1
29 1 5 GLY HA2 1 25 ARG QB 0.000 . 7.000 2.194 2.019 2.398 . 0 0 "[ . 1 . 2]" 1
30 1 5 GLY HA2 1 25 ARG QG 0.000 . 6.000 4.005 3.115 4.465 . 0 0 "[ . 1 . 2]" 1
31 1 5 GLY HA3 1 25 ARG QB 0.000 . 7.000 3.463 3.171 3.671 . 0 0 "[ . 1 . 2]" 1
32 1 5 GLY HA3 1 25 ARG QG 0.000 . 7.000 4.881 4.030 5.289 . 0 0 "[ . 1 . 2]" 1
33 1 6 SER H 1 25 ARG HA 0.000 . 6.000 4.643 4.157 5.044 . 0 0 "[ . 1 . 2]" 1
34 1 5 GLY HA2 1 6 SER H 0.000 . 3.500 3.152 2.801 3.474 . 0 0 "[ . 1 . 2]" 1
35 1 4 HYP HA 1 6 SER H 0.000 . 5.000 3.709 3.330 4.148 . 0 0 "[ . 1 . 2]" 1
36 1 6 SER H 1 6 SER HB2 0.000 . 3.500 2.759 2.333 3.573 0.073 13 0 "[ . 1 . 2]" 1
37 1 6 SER H 1 6 SER HB3 0.000 . 3.500 2.842 2.511 3.579 0.079 19 0 "[ . 1 . 2]" 1
38 1 5 GLY HA3 1 6 SER H 0.000 . 3.500 3.368 3.137 3.463 . 0 0 "[ . 1 . 2]" 1
39 1 6 SER H 1 26 CYS QB 0.000 . 4.500 2.136 1.818 2.799 . 0 0 "[ . 1 . 2]" 1
40 1 4 HYP HB2 1 6 SER H 0.000 . 7.000 5.612 5.316 6.103 . 0 0 "[ . 1 . 2]" 1
41 1 2 LYS QB 1 6 SER H 0.000 . 7.000 4.011 3.073 4.886 . 0 0 "[ . 1 . 2]" 1
42 1 6 SER H 1 25 ARG QB 0.000 . 7.000 3.583 3.076 3.948 . 0 0 "[ . 1 . 2]" 1
43 1 6 SER H 1 25 ARG QG 0.000 . 7.000 5.121 4.378 5.570 . 0 0 "[ . 1 . 2]" 1
44 1 7 SER H 1 25 ARG HA 0.000 . 6.000 4.188 3.895 4.681 . 0 0 "[ . 1 . 2]" 1
45 1 6 SER HA 1 7 SER H 0.000 . 3.500 2.152 2.054 2.870 . 0 0 "[ . 1 . 2]" 1
46 1 7 SER H 1 7 SER QB 0.000 . 3.700 2.477 2.409 2.560 . 0 0 "[ . 1 . 2]" 1
47 1 7 SER H 1 25 ARG QB 0.000 . 7.000 4.413 3.926 5.209 . 0 0 "[ . 1 . 2]" 1
48 1 2 LYS QB 1 7 SER H 0.000 . 8.000 5.409 3.905 6.066 . 0 0 "[ . 1 . 2]" 1
49 1 2 LYS QD 1 7 SER H 0.000 . 8.000 5.894 4.069 7.101 . 0 0 "[ . 1 . 2]" 1
50 1 7 SER H 1 8 CYS H 0.000 . 5.000 4.316 4.083 4.559 . 0 0 "[ . 1 . 2]" 1
51 1 6 SER H 1 7 SER H 0.000 . 6.000 4.482 4.292 4.636 . 0 0 "[ . 1 . 2]" 1
52 1 7 SER HA 1 7 SER HB2 0.000 . 2.700 2.817 2.519 3.059 0.359 19 0 "[ . 1 . 2]" 1
53 1 7 SER HA 1 25 ARG HB2 0.000 . 6.000 4.765 4.415 5.266 . 0 0 "[ . 1 . 2]" 1
54 1 7 SER HA 1 25 ARG HB3 0.000 . 6.000 3.890 3.569 4.233 . 0 0 "[ . 1 . 2]" 1
55 1 7 SER HA 1 25 ARG HD3 0.000 . 6.000 4.491 2.035 5.935 . 0 0 "[ . 1 . 2]" 1
56 1 7 SER HA 1 25 ARG HG2 0.000 . 7.000 2.749 1.978 4.434 . 0 0 "[ . 1 . 2]" 1
57 1 8 CYS H 1 25 ARG HA 0.000 . 3.500 2.092 1.692 2.723 . 0 0 "[ . 1 . 2]" 1
58 1 7 SER HA 1 8 CYS H 0.000 . 2.700 2.153 2.035 2.299 . 0 0 "[ . 1 . 2]" 1
59 1 7 SER QB 1 8 CYS H 0.000 . 4.500 3.553 3.055 3.872 . 0 0 "[ . 1 . 2]" 1
60 1 8 CYS H 1 24 LYS HA 0.000 . 6.000 4.385 4.082 4.680 . 0 0 "[ . 1 . 2]" 1
61 1 8 CYS H 1 24 LYS HB2 0.000 . 6.000 5.173 4.031 6.051 0.051 11 0 "[ . 1 . 2]" 1
62 1 8 CYS H 1 24 LYS HB3 0.000 . 6.000 4.506 3.929 5.604 . 0 0 "[ . 1 . 2]" 1
63 1 8 CYS H 1 24 LYS QG 0.000 . 7.000 5.346 3.258 6.104 . 0 0 "[ . 1 . 2]" 1
64 1 8 CYS H 1 25 ARG HB2 0.000 . 6.000 5.049 4.632 5.616 . 0 0 "[ . 1 . 2]" 1
65 1 8 CYS HA 1 12 SER QB 0.000 . 7.000 2.906 2.095 4.143 . 0 0 "[ . 1 . 2]" 1
66 1 8 CYS HA 1 9 SER H 0.000 . 3.500 2.313 2.124 2.726 . 0 0 "[ . 1 . 2]" 1
67 1 9 SER H 1 12 SER QB 0.000 . 6.000 2.875 1.911 4.021 . 0 0 "[ . 1 . 2]" 1
68 1 8 CYS HB2 1 9 SER H 0.000 . 5.000 3.184 2.037 4.246 . 0 0 "[ . 1 . 2]" 1
69 1 8 CYS HB3 1 9 SER H 0.000 . 5.000 3.822 3.505 4.225 . 0 0 "[ . 1 . 2]" 1
70 1 9 SER H 1 11 THR H 0.000 . 6.000 4.688 3.583 5.595 . 0 0 "[ . 1 . 2]" 1
71 1 9 SER H 1 12 SER H 0.000 . 5.000 3.480 2.684 4.482 . 0 0 "[ . 1 . 2]" 1
72 1 8 CYS H 1 9 SER H 0.000 . 5.000 4.320 4.151 4.413 . 0 0 "[ . 1 . 2]" 1
73 1 9 SER HA 1 10 HYP HB2 0.000 . 7.000 5.036 4.718 5.342 . 0 0 "[ . 1 . 2]" 1
74 1 9 SER HA 1 10 HYP HA 0.000 . 7.000 4.397 3.772 4.680 . 0 0 "[ . 1 . 2]" 1
75 1 9 SER HA 1 10 HYP HG 0.000 . 7.000 6.058 5.792 6.210 . 0 0 "[ . 1 . 2]" 1
76 1 10 HYP HA 1 10 HYP HB2 0.000 . 3.500 2.279 2.259 2.312 . 0 0 "[ . 1 . 2]" 1
77 1 10 HYP HA 1 19 CYS HB2 0.000 . 5.000 4.491 3.830 5.007 0.007 5 0 "[ . 1 . 2]" 1
78 1 10 HYP HA 1 19 CYS HB3 0.000 . 5.000 4.551 3.364 5.093 0.093 16 0 "[ . 1 . 2]" 1
79 1 10 HYP HB2 1 10 HYP HD1 0.000 . 6.000 3.068 2.265 3.446 . 0 0 "[ . 1 . 2]" 1
80 1 10 HYP HB2 1 10 HYP HG 0.000 . 3.500 2.942 2.885 3.008 . 0 0 "[ . 1 . 2]" 1
81 1 10 HYP HA 1 10 HYP HG 0.000 . 5.000 3.970 3.789 4.084 . 0 0 "[ . 1 . 2]" 1
82 1 9 SER HA 1 11 THR H 0.000 . 6.000 5.754 4.814 6.061 0.061 9 0 "[ . 1 . 2]" 1
83 1 10 HYP HB2 1 11 THR H 0.000 . 6.000 3.804 3.497 4.465 . 0 0 "[ . 1 . 2]" 1
84 1 11 THR H 1 12 SER H 0.000 . 3.500 2.577 1.801 3.120 . 0 0 "[ . 1 . 2]" 1
85 1 11 THR HA 1 12 SER H 0.000 . 5.000 2.986 2.491 3.413 . 0 0 "[ . 1 . 2]" 1
86 1 11 THR HB 1 12 SER H 0.000 . 5.000 4.438 4.132 4.618 . 0 0 "[ . 1 . 2]" 1
87 1 9 SER HB2 1 12 SER H 0.000 . 6.000 4.548 2.747 5.402 . 0 0 "[ . 1 . 2]" 1
88 1 12 SER H 1 12 SER QB 0.000 . 3.700 2.478 2.408 2.567 . 0 0 "[ . 1 . 2]" 1
89 1 9 SER HB3 1 12 SER H 0.000 . 6.000 5.718 4.345 6.127 0.127 17 0 "[ . 1 . 2]" 1
90 1 8 CYS HB2 1 12 SER H 0.000 . 6.000 4.651 3.450 6.021 0.021 11 0 "[ . 1 . 2]" 1
91 1 8 CYS HB3 1 12 SER H 0.000 . 6.000 5.573 4.649 6.024 0.024 13 0 "[ . 1 . 2]" 1
92 1 11 THR HG1 1 12 SER H 0.000 . 7.500 3.517 2.556 3.984 . 0 0 "[ . 1 . 2]" 1
93 1 12 SER H 1 13 TYR HB2 0.000 . 6.000 5.595 5.366 5.991 . 0 0 "[ . 1 . 2]" 1
94 1 13 TYR H 1 13 TYR HA 0.000 . 2.700 2.305 2.285 2.330 . 0 0 "[ . 1 . 2]" 1
95 1 12 SER HA 1 13 TYR H 0.000 . 3.500 3.422 3.181 3.514 0.014 20 0 "[ . 1 . 2]" 1
96 1 11 THR HA 1 13 TYR H 0.000 . 5.000 3.579 2.959 4.335 . 0 0 "[ . 1 . 2]" 1
97 1 12 SER QB 1 13 TYR H 0.000 . 6.000 2.745 2.246 3.497 . 0 0 "[ . 1 . 2]" 1
98 1 11 THR HG1 1 13 TYR H 0.000 . 7.500 4.473 2.901 5.116 . 0 0 "[ . 1 . 2]" 1
99 1 11 THR H 1 13 TYR H 0.000 . 6.000 4.790 4.124 5.418 . 0 0 "[ . 1 . 2]" 1
100 1 12 SER H 1 13 TYR H 0.000 . 3.500 2.659 2.338 2.881 . 0 0 "[ . 1 . 2]" 1
101 1 11 THR HA 1 13 TYR QD 0.000 . 7.000 4.083 3.542 5.518 . 0 0 "[ . 1 . 2]" 1
102 1 11 THR HA 1 13 TYR QE 0.000 . 8.000 3.594 2.700 5.870 . 0 0 "[ . 1 . 2]" 1
103 1 12 SER QB 1 13 TYR QE 0.000 . 9.000 6.072 5.786 6.591 . 0 0 "[ . 1 . 2]" 1
104 1 11 THR HG1 1 13 TYR QE 0.000 . 9.500 3.136 2.245 3.691 . 0 0 "[ . 1 . 2]" 1
105 1 13 TYR HA 1 13 TYR HB3 0.000 . 2.700 2.493 2.463 2.526 . 0 0 "[ . 1 . 2]" 1
106 1 13 TYR HA 1 14 ASN H 0.000 . 3.500 3.150 2.953 3.370 . 0 0 "[ . 1 . 2]" 1
107 1 12 SER QB 1 14 ASN H 0.000 . 7.000 2.688 2.521 2.973 . 0 0 "[ . 1 . 2]" 1
108 1 13 TYR HB3 1 14 ASN H 0.000 . 6.000 4.411 4.292 4.472 . 0 0 "[ . 1 . 2]" 1
109 1 13 TYR HB2 1 14 ASN H 0.000 . 6.000 3.829 3.513 4.028 . 0 0 "[ . 1 . 2]" 1
110 1 13 TYR H 1 14 ASN H 0.000 . 6.000 2.872 2.664 3.163 . 0 0 "[ . 1 . 2]" 1
111 1 14 ASN H 1 14 ASN HD21 0.000 . 6.000 3.106 1.445 4.070 . 0 0 "[ . 1 . 2]" 1
112 1 14 ASN H 1 14 ASN HD22 0.000 . 6.000 3.742 2.966 4.269 . 0 0 "[ . 1 . 2]" 1
113 1 12 SER QB 1 14 ASN HD21 0.000 . 7.000 2.695 1.782 3.565 . 0 0 "[ . 1 . 2]" 1
114 1 14 ASN HB2 1 14 ASN HD21 0.000 . 3.500 3.016 2.245 3.556 0.056 14 0 "[ . 1 . 2]" 1
115 1 14 ASN HB3 1 14 ASN HD21 0.000 . 3.500 2.630 2.205 3.437 . 0 0 "[ . 1 . 2]" 1
116 1 12 SER HA 1 14 ASN HD21 0.000 . 5.000 4.784 3.871 5.031 0.031 20 0 "[ . 1 . 2]" 1
117 1 2 LYS QB 1 14 ASN HD21 0.000 . 7.000 5.753 4.847 6.075 . 0 0 "[ . 1 . 2]" 1
118 1 2 LYS QG 1 14 ASN HD21 0.000 . 7.000 5.733 5.049 6.297 . 0 0 "[ . 1 . 2]" 1
119 1 12 SER QB 1 14 ASN HD22 0.000 . 6.000 2.727 1.973 3.326 . 0 0 "[ . 1 . 2]" 1
120 1 2 LYS QG 1 14 ASN HD22 0.000 . 7.000 6.015 5.222 6.311 . 0 0 "[ . 1 . 2]" 1
121 1 8 CYS HA 1 14 ASN QD 0.000 . 8.000 3.422 2.019 5.060 . 0 0 "[ . 1 . 2]" 1
122 1 14 ASN HA 1 15 CYS H 0.000 . 3.500 3.388 2.962 3.530 0.030 17 0 "[ . 1 . 2]" 1
123 1 13 TYR HA 1 15 CYS H 0.000 . 6.000 3.452 2.939 4.406 . 0 0 "[ . 1 . 2]" 1
124 1 14 ASN HB2 1 15 CYS H 0.000 . 6.000 3.565 2.201 4.481 . 0 0 "[ . 1 . 2]" 1
125 1 14 ASN HB3 1 15 CYS H 0.000 . 6.000 4.023 3.241 4.559 . 0 0 "[ . 1 . 2]" 1
126 1 15 CYS H 1 15 CYS HB2 0.000 . 3.500 2.545 2.374 2.723 . 0 0 "[ . 1 . 2]" 1
127 1 15 CYS H 1 17 ARG H 0.000 . 6.000 5.556 4.883 6.008 0.008 4 0 "[ . 1 . 2]" 1
128 1 14 ASN H 1 15 CYS H 0.000 . 5.000 2.622 2.332 2.894 . 0 0 "[ . 1 . 2]" 1
129 1 15 CYS HA 1 16 CYS H 0.000 . 2.700 2.232 2.089 2.394 . 0 0 "[ . 1 . 2]" 1
130 1 16 CYS H 1 16 CYS HB2 0.000 . 3.500 2.537 2.357 2.738 . 0 0 "[ . 1 . 2]" 1
131 1 1 CYS HB2 1 16 CYS H 0.000 . 6.000 2.883 2.190 3.408 . 0 0 "[ . 1 . 2]" 1
132 1 1 CYS HB3 1 16 CYS H 0.000 . 6.000 4.504 3.710 5.083 . 0 0 "[ . 1 . 2]" 1
133 1 1 CYS HA 1 16 CYS H 0.000 . 6.000 4.883 4.467 5.314 . 0 0 "[ . 1 . 2]" 1
134 1 2 LYS HA 1 16 CYS H 0.000 . 6.000 4.505 3.963 4.923 . 0 0 "[ . 1 . 2]" 1
135 1 15 CYS HB3 1 16 CYS H 0.000 . 5.000 3.026 2.112 4.152 . 0 0 "[ . 1 . 2]" 1
136 1 15 CYS HB2 1 16 CYS H 0.000 . 5.000 3.957 3.295 4.460 . 0 0 "[ . 1 . 2]" 1
137 1 2 LYS QB 1 16 CYS H 0.000 . 6.000 4.199 3.803 4.543 . 0 0 "[ . 1 . 2]" 1
138 1 16 CYS H 1 17 ARG HB3 0.000 . 6.000 5.248 4.287 6.012 0.012 17 0 "[ . 1 . 2]" 1
139 1 16 CYS H 1 17 ARG QG 0.000 . 7.000 5.053 3.533 6.288 . 0 0 "[ . 1 . 2]" 1
140 1 16 CYS H 1 17 ARG HB2 0.000 . 6.000 4.663 4.253 5.012 . 0 0 "[ . 1 . 2]" 1
141 1 16 CYS H 1 17 ARG H 0.000 . 2.700 2.392 2.210 2.643 . 0 0 "[ . 1 . 2]" 1
142 1 15 CYS H 1 16 CYS H 0.000 . 6.000 4.487 3.827 4.642 . 0 0 "[ . 1 . 2]" 1
143 1 3 SER H 1 16 CYS H 0.000 . 6.000 4.241 3.459 5.092 . 0 0 "[ . 1 . 2]" 1
144 1 2 LYS H 1 16 CYS H 0.000 . 3.500 3.114 2.403 3.540 0.040 14 0 "[ . 1 . 2]" 1
145 1 16 CYS H 1 18 SER H 0.000 . 6.000 5.149 4.524 5.826 . 0 0 "[ . 1 . 2]" 1
146 1 16 CYS HA 1 16 CYS HB3 0.000 . 2.700 2.493 2.407 2.630 . 0 0 "[ . 1 . 2]" 1
147 1 1 CYS QB 1 16 CYS HA 0.000 . 6.000 3.001 2.212 4.176 . 0 0 "[ . 1 . 2]" 1
148 1 16 CYS HA 1 17 ARG H 0.000 . 5.000 3.450 3.300 3.518 . 0 0 "[ . 1 . 2]" 1
149 1 16 CYS HB3 1 17 ARG H 0.000 . 5.000 3.710 3.447 4.094 . 0 0 "[ . 1 . 2]" 1
150 1 15 CYS HB3 1 17 ARG H 0.000 . 5.000 2.898 2.297 3.608 . 0 0 "[ . 1 . 2]" 1
151 1 16 CYS HB2 1 17 ARG H 0.000 . 3.500 2.665 2.193 3.474 . 0 0 "[ . 1 . 2]" 1
152 1 15 CYS HB2 1 17 ARG H 0.000 . 5.000 3.954 3.136 4.806 . 0 0 "[ . 1 . 2]" 1
153 1 17 ARG H 1 17 ARG QD 0.000 . 6.000 3.942 2.176 4.619 . 0 0 "[ . 1 . 2]" 1
154 1 17 ARG H 1 18 SER H 0.000 . 3.500 3.235 2.779 3.521 0.021 19 0 "[ . 1 . 2]" 1
155 1 17 ARG HA 1 18 SER H 0.000 . 5.000 3.478 3.374 3.551 . 0 0 "[ . 1 . 2]" 1
156 1 18 SER H 1 26 CYS HA 0.000 . 5.000 4.619 4.241 4.955 . 0 0 "[ . 1 . 2]" 1
157 1 18 SER H 1 19 CYS HA 0.000 . 6.000 4.771 4.651 4.927 . 0 0 "[ . 1 . 2]" 1
158 1 15 CYS HB3 1 18 SER H 0.000 . 5.000 3.323 2.304 4.147 . 0 0 "[ . 1 . 2]" 1
159 1 15 CYS HB2 1 18 SER H 0.000 . 5.000 3.932 3.341 4.678 . 0 0 "[ . 1 . 2]" 1
160 1 17 ARG HB2 1 18 SER H 0.000 . 3.500 2.631 1.782 3.456 . 0 0 "[ . 1 . 2]" 1
161 1 17 ARG HB3 1 18 SER H 0.000 . 3.500 2.170 1.826 2.831 . 0 0 "[ . 1 . 2]" 1
162 1 17 ARG QG 1 18 SER H 0.000 . 6.000 3.127 1.983 3.983 . 0 0 "[ . 1 . 2]" 1
163 1 4 HYP HD1 1 18 SER H 0.000 . 8.000 8.486 7.508 9.666 1.666 11 9 "[ * *. *+- *. ***]" 1
164 1 18 SER H 1 27 TYR HB3 0.000 . 6.000 5.205 4.370 5.858 . 0 0 "[ . 1 . 2]" 1
165 1 18 SER H 1 27 TYR HB2 0.000 . 6.000 3.478 2.632 4.130 . 0 0 "[ . 1 . 2]" 1
166 1 15 CYS QB 1 18 SER HA 0.000 . 6.000 3.504 2.368 4.473 . 0 0 "[ . 1 . 2]" 1
167 1 18 SER HA 1 19 CYS H 0.000 . 2.700 2.370 2.231 2.585 . 0 0 "[ . 1 . 2]" 1
168 1 19 CYS H 1 26 CYS HA 0.000 . 5.000 4.626 4.371 4.763 . 0 0 "[ . 1 . 2]" 1
169 1 18 SER QB 1 19 CYS H 0.000 . 4.500 2.424 2.148 2.847 . 0 0 "[ . 1 . 2]" 1
170 1 15 CYS HB2 1 19 CYS H 0.000 . 6.000 4.534 3.482 5.657 . 0 0 "[ . 1 . 2]" 1
171 1 18 SER H 1 19 CYS H 0.000 . 6.000 4.369 4.294 4.405 . 0 0 "[ . 1 . 2]" 1
172 1 19 CYS HA 1 20 ASN QB 0.000 . 7.000 4.086 3.951 4.179 . 0 0 "[ . 1 . 2]" 1
173 1 20 ASN H 1 26 CYS HA 0.000 . 5.000 2.011 1.703 2.836 . 0 0 "[ . 1 . 2]" 1
174 1 19 CYS HA 1 20 ASN H 0.000 . 3.500 2.113 2.007 2.184 . 0 0 "[ . 1 . 2]" 1
175 1 20 ASN H 1 24 LYS HA 0.000 . 6.000 5.631 5.206 6.001 0.001 13 0 "[ . 1 . 2]" 1
176 1 20 ASN H 1 25 ARG HA 0.000 . 5.000 4.935 4.491 5.014 0.014 17 0 "[ . 1 . 2]" 1
177 1 20 ASN H 1 20 ASN HB3 0.000 . 3.500 2.532 2.462 2.594 . 0 0 "[ . 1 . 2]" 1
178 1 20 ASN H 1 20 ASN HB2 0.000 . 3.500 2.579 2.519 2.636 . 0 0 "[ . 1 . 2]" 1
179 1 19 CYS HB2 1 20 ASN H 0.000 . 6.000 4.418 4.331 4.478 . 0 0 "[ . 1 . 2]" 1
180 1 19 CYS HB3 1 20 ASN H 0.000 . 6.000 4.012 3.544 4.423 . 0 0 "[ . 1 . 2]" 1
181 1 20 ASN H 1 27 TYR QE 0.000 . 8.000 3.393 2.846 4.163 . 0 0 "[ . 1 . 2]" 1
182 1 20 ASN H 1 25 ARG H 0.000 . 5.000 4.147 3.712 4.616 . 0 0 "[ . 1 . 2]" 1
183 1 20 ASN H 1 23 THR H 0.000 . 6.000 5.779 5.376 6.000 0.000 6 0 "[ . 1 . 2]" 1
184 1 18 SER H 1 20 ASN H 0.000 . 7.000 5.483 5.269 5.842 . 0 0 "[ . 1 . 2]" 1
185 1 20 ASN H 1 21 HYP HD1 0.000 . 7.000 6.432 4.994 7.479 0.479 11 0 "[ . 1 . 2]" 1
186 1 20 ASN H 1 27 TYR HA 0.000 . 6.000 4.473 3.611 4.915 . 0 0 "[ . 1 . 2]" 1
187 1 20 ASN H 1 21 HYP HA 0.000 . 6.000 5.253 4.986 5.531 . 0 0 "[ . 1 . 2]" 1
188 1 20 ASN QD 1 27 TYR QD 0.000 . 8.000 5.247 4.736 5.531 . 0 0 "[ . 1 . 2]" 1
189 1 20 ASN QD 1 23 THR H 0.000 . 5.000 1.762 1.406 2.542 . 0 0 "[ . 1 . 2]" 1
190 1 20 ASN QD 1 21 HYP HD1 0.000 . 6.000 5.989 5.435 6.435 0.435 11 0 "[ . 1 . 2]" 1
191 1 20 ASN QD 1 23 THR HG1 0.000 . 6.000 1.893 1.480 2.219 . 0 0 "[ . 1 . 2]" 1
192 1 20 ASN QD 1 23 THR HA 0.000 . 6.000 4.095 3.676 4.623 . 0 0 "[ . 1 . 2]" 1
193 1 20 ASN HA 1 20 ASN HB2 0.000 . 2.700 2.496 2.470 2.532 . 0 0 "[ . 1 . 2]" 1
194 1 20 ASN QD 1 22 TYR QB 0.000 . 7.000 1.745 1.696 1.834 . 0 0 "[ . 1 . 2]" 1
195 1 21 HYP HA 1 21 HYP HB2 0.000 . 2.700 2.288 2.255 2.315 . 0 0 "[ . 1 . 2]" 1
196 1 21 HYP HB2 1 21 HYP HD1 0.000 . 5.000 3.014 2.185 3.460 . 0 0 "[ . 1 . 2]" 1
197 1 21 HYP HA 1 21 HYP HG 0.000 . 5.000 3.892 3.779 4.045 . 0 0 "[ . 1 . 2]" 1
198 1 21 HYP HB2 1 21 HYP HG 0.000 . 5.000 2.975 2.887 3.013 . 0 0 "[ . 1 . 2]" 1
199 1 20 ASN HA 1 22 TYR H 0.000 . 5.000 3.650 3.392 3.984 . 0 0 "[ . 1 . 2]" 1
200 1 21 HYP HA 1 22 TYR H 0.000 . 3.500 3.307 3.132 3.402 . 0 0 "[ . 1 . 2]" 1
201 1 22 TYR H 1 23 THR HA 0.000 . 6.000 5.103 4.699 5.268 . 0 0 "[ . 1 . 2]" 1
202 1 22 TYR H 1 22 TYR QB 0.000 . 3.700 2.566 2.519 2.662 . 0 0 "[ . 1 . 2]" 1
203 1 21 HYP HB2 1 22 TYR H 0.000 . 5.000 4.444 4.293 4.589 . 0 0 "[ . 1 . 2]" 1
204 1 22 TYR H 1 23 THR HG1 0.000 . 7.500 3.625 3.331 3.977 . 0 0 "[ . 1 . 2]" 1
205 1 20 ASN H 1 22 TYR H 0.000 . 6.000 5.510 5.289 5.700 . 0 0 "[ . 1 . 2]" 1
206 1 22 TYR H 1 22 TYR QD 0.000 . 5.500 2.905 2.475 3.355 . 0 0 "[ . 1 . 2]" 1
207 1 22 TYR H 1 23 THR H 0.000 . 2.700 2.326 1.825 2.577 . 0 0 "[ . 1 . 2]" 1
208 1 20 ASN QD 1 22 TYR H 0.000 . 6.000 2.102 1.596 2.484 . 0 0 "[ . 1 . 2]" 1
209 1 22 TYR QD 1 23 THR H 0.000 . 8.000 4.162 3.823 4.620 . 0 0 "[ . 1 . 2]" 1
210 1 21 HYP HB2 1 22 TYR QD 0.000 . 8.000 5.865 5.602 6.124 . 0 0 "[ . 1 . 2]" 1
211 1 21 HYP HA 1 22 TYR QD 0.000 . 7.000 5.459 5.179 5.535 . 0 0 "[ . 1 . 2]" 1
212 1 20 ASN HB2 1 22 TYR QD 0.000 . 8.000 4.856 4.184 5.181 . 0 0 "[ . 1 . 2]" 1
213 1 22 TYR QD 1 23 THR HA 0.000 . 8.000 6.041 5.884 6.201 . 0 0 "[ . 1 . 2]" 1
214 1 21 HYP HB2 1 22 TYR QE 0.000 . 8.000 6.093 5.644 6.449 . 0 0 "[ . 1 . 2]" 1
215 1 21 HYP HA 1 22 TYR QE 0.000 . 8.000 6.395 6.016 6.516 . 0 0 "[ . 1 . 2]" 1
216 1 20 ASN HB2 1 22 TYR QE 0.000 . 8.000 5.830 5.239 6.215 . 0 0 "[ . 1 . 2]" 1
217 1 22 TYR HA 1 23 THR H 0.000 . 5.000 3.424 3.231 3.534 . 0 0 "[ . 1 . 2]" 1
218 1 23 THR H 1 24 LYS HA 0.000 . 5.000 4.142 3.774 4.624 . 0 0 "[ . 1 . 2]" 1
219 1 23 THR H 1 24 LYS HB2 0.000 . 6.000 5.213 4.851 5.800 . 0 0 "[ . 1 . 2]" 1
220 1 23 THR H 1 24 LYS HB3 0.000 . 6.000 5.803 4.891 6.050 0.050 10 0 "[ . 1 . 2]" 1
221 1 23 THR H 1 24 LYS QG 0.000 . 7.000 4.849 3.655 6.233 . 0 0 "[ . 1 . 2]" 1
222 1 20 ASN HB3 1 23 THR H 0.000 . 5.000 3.952 3.534 4.517 . 0 0 "[ . 1 . 2]" 1
223 1 20 ASN HB2 1 23 THR H 0.000 . 6.000 5.237 4.970 5.911 . 0 0 "[ . 1 . 2]" 1
224 1 22 TYR QB 1 23 THR H 0.000 . 4.500 2.759 2.061 3.404 . 0 0 "[ . 1 . 2]" 1
225 1 21 HYP HA 1 23 THR H 0.000 . 6.000 3.929 3.321 4.809 . 0 0 "[ . 1 . 2]" 1
226 1 21 HYP HD1 1 23 THR H 0.000 . 7.000 7.057 6.600 7.391 0.391 10 0 "[ . 1 . 2]" 1
227 1 21 HYP HB2 1 23 THR H 0.000 . 7.000 5.050 4.572 5.651 . 0 0 "[ . 1 . 2]" 1
228 1 22 TYR QB 1 23 THR HA 0.000 . 6.000 4.224 3.914 4.541 . 0 0 "[ . 1 . 2]" 1
229 1 22 TYR QB 1 23 THR MG 0.000 . 5.200 2.776 2.383 3.455 . 0 0 "[ . 1 . 2]" 1
230 1 24 LYS H 1 25 ARG HA 0.000 . 6.000 5.292 5.125 5.483 . 0 0 "[ . 1 . 2]" 1
231 1 23 THR HA 1 24 LYS H 0.000 . 5.000 3.288 3.121 3.359 . 0 0 "[ . 1 . 2]" 1
232 1 24 LYS H 1 24 LYS HA 0.000 . 2.700 2.300 2.267 2.338 . 0 0 "[ . 1 . 2]" 1
233 1 20 ASN HA 1 24 LYS H 0.000 . 6.000 5.441 5.207 5.823 . 0 0 "[ . 1 . 2]" 1
234 1 22 TYR HA 1 24 LYS H 0.000 . 6.000 4.216 3.865 4.384 . 0 0 "[ . 1 . 2]" 1
235 1 21 HYP HA 1 24 LYS H 0.000 . 5.000 2.965 2.758 3.275 . 0 0 "[ . 1 . 2]" 1
236 1 21 HYP HB2 1 24 LYS H 0.000 . 6.000 5.207 5.016 5.472 . 0 0 "[ . 1 . 2]" 1
237 1 22 TYR QB 1 24 LYS H 0.000 . 7.000 4.401 3.983 4.785 . 0 0 "[ . 1 . 2]" 1
238 1 24 LYS H 1 24 LYS QG 0.000 . 4.500 3.355 2.635 4.105 . 0 0 "[ . 1 . 2]" 1
239 1 23 THR MG 1 24 LYS H 0.000 . 7.500 3.674 2.719 4.165 . 0 0 "[ . 1 . 2]" 1
240 1 20 ASN H 1 24 LYS H 0.000 . 6.000 5.673 5.291 5.981 . 0 0 "[ . 1 . 2]" 1
241 1 24 LYS H 1 25 ARG H 0.000 . 2.700 2.528 2.346 2.737 0.037 5 0 "[ . 1 . 2]" 1
242 1 23 THR H 1 24 LYS H 0.000 . 2.700 1.915 1.545 2.420 . 0 0 "[ . 1 . 2]" 1
243 1 22 TYR H 1 24 LYS H 0.000 . 5.000 3.312 2.990 3.697 . 0 0 "[ . 1 . 2]" 1
244 1 22 TYR QE 1 24 LYS H 0.000 . 8.000 7.112 6.904 7.353 . 0 0 "[ . 1 . 2]" 1
245 1 20 ASN QD 1 24 LYS H 0.000 . 7.000 3.022 2.477 3.641 . 0 0 "[ . 1 . 2]" 1
246 1 21 HYP HD1 1 24 LYS H 0.000 . 7.000 7.127 6.254 7.393 0.393 3 0 "[ . 1 . 2]" 1
247 1 23 THR MG 1 24 LYS HA 0.000 . 7.500 5.330 3.976 5.918 . 0 0 "[ . 1 . 2]" 1
248 1 23 THR HA 1 25 ARG H 0.000 . 6.000 4.622 4.384 4.921 . 0 0 "[ . 1 . 2]" 1
249 1 24 LYS HA 1 25 ARG H 0.000 . 3.500 2.806 2.589 3.063 . 0 0 "[ . 1 . 2]" 1
250 1 7 SER HA 1 25 ARG H 0.000 . 6.000 4.865 4.558 5.403 . 0 0 "[ . 1 . 2]" 1
251 1 24 LYS HB2 1 25 ARG H 0.000 . 6.000 4.216 3.950 4.515 . 0 0 "[ . 1 . 2]" 1
252 1 24 LYS HB3 1 25 ARG H 0.000 . 6.000 4.363 4.084 4.563 . 0 0 "[ . 1 . 2]" 1
253 1 25 ARG H 1 25 ARG HG2 0.000 . 5.000 4.064 3.017 4.652 . 0 0 "[ . 1 . 2]" 1
254 1 25 ARG H 1 25 ARG HG3 0.000 . 5.000 3.326 2.826 4.312 . 0 0 "[ . 1 . 2]" 1
255 1 20 ASN HB3 1 25 ARG H 0.000 . 6.000 3.247 2.984 3.570 . 0 0 "[ . 1 . 2]" 1
256 1 20 ASN HB2 1 25 ARG H 0.000 . 6.000 4.926 4.709 5.203 . 0 0 "[ . 1 . 2]" 1
257 1 23 THR H 1 25 ARG H 0.000 . 6.000 3.402 3.126 3.750 . 0 0 "[ . 1 . 2]" 1
258 1 8 CYS H 1 25 ARG H 0.000 . 5.000 4.185 3.752 4.743 . 0 0 "[ . 1 . 2]" 1
259 1 25 ARG HA 1 26 CYS QB 0.000 . 7.000 4.731 4.466 4.983 . 0 0 "[ . 1 . 2]" 1
260 1 8 CYS HB2 1 25 ARG HA 0.000 . 6.000 4.916 3.840 5.696 . 0 0 "[ . 1 . 2]" 1
261 1 8 CYS HB3 1 25 ARG HA 0.000 . 6.000 4.123 3.091 5.155 . 0 0 "[ . 1 . 2]" 1
262 1 5 GLY QA 1 25 ARG HA 0.000 . 7.000 4.404 4.126 4.824 . 0 0 "[ . 1 . 2]" 1
263 1 7 SER QB 1 25 ARG HA 0.000 . 7.000 4.366 4.001 4.712 . 0 0 "[ . 1 . 2]" 1
264 1 24 LYS QG 1 25 ARG HA 0.000 . 7.000 5.738 4.302 6.211 . 0 0 "[ . 1 . 2]" 1
265 1 7 SER HA 1 25 ARG HA 0.000 . 2.700 2.371 2.086 2.694 . 0 0 "[ . 1 . 2]" 1
266 1 6 SER HA 1 25 ARG HA 0.000 . 6.000 4.852 4.575 5.177 . 0 0 "[ . 1 . 2]" 1
267 1 25 ARG HA 1 26 CYS H 0.000 . 2.700 2.590 2.290 2.749 0.049 5 0 "[ . 1 . 2]" 1
268 1 7 SER HA 1 26 CYS H 0.000 . 5.000 4.337 4.055 4.581 . 0 0 "[ . 1 . 2]" 1
269 1 4 HYP HA 1 26 CYS H 0.000 . 6.000 4.845 4.366 5.238 . 0 0 "[ . 1 . 2]" 1
270 1 19 CYS HA 1 26 CYS H 0.000 . 6.000 4.461 3.446 4.829 . 0 0 "[ . 1 . 2]" 1
271 1 26 CYS H 1 26 CYS QB 0.000 . 3.700 2.492 2.391 2.706 . 0 0 "[ . 1 . 2]" 1
272 1 15 CYS HB3 1 26 CYS H 0.000 . 6.000 5.900 5.543 6.107 0.107 17 0 "[ . 1 . 2]" 1
273 1 2 LYS QB 1 26 CYS H 0.000 . 7.000 5.581 4.867 6.102 . 0 0 "[ . 1 . 2]" 1
274 1 25 ARG QB 1 26 CYS H 0.000 . 7.000 2.245 1.822 2.867 . 0 0 "[ . 1 . 2]" 1
275 1 25 ARG QD 1 26 CYS H 0.000 . 6.000 4.576 3.586 5.235 . 0 0 "[ . 1 . 2]" 1
276 1 25 ARG QG 1 26 CYS H 0.000 . 4.500 3.910 3.589 4.015 . 0 0 "[ . 1 . 2]" 1
277 1 7 SER QB 1 26 CYS H 0.000 . 7.000 5.852 5.639 6.091 . 0 0 "[ . 1 . 2]" 1
278 1 8 CYS HB2 1 26 CYS H 0.000 . 6.000 5.518 4.405 6.065 0.065 18 0 "[ . 1 . 2]" 1
279 1 8 CYS HB3 1 26 CYS H 0.000 . 6.000 4.634 4.076 5.383 . 0 0 "[ . 1 . 2]" 1
280 1 7 SER H 1 26 CYS H 0.000 . 6.000 4.672 4.277 5.039 . 0 0 "[ . 1 . 2]" 1
281 1 24 LYS H 1 26 CYS H 0.000 . 7.000 6.906 6.695 7.021 0.021 10 0 "[ . 1 . 2]" 1
282 1 8 CYS H 1 26 CYS H 0.000 . 5.000 4.134 3.527 4.948 . 0 0 "[ . 1 . 2]" 1
283 1 20 ASN H 1 26 CYS H 0.000 . 6.000 4.309 3.947 4.655 . 0 0 "[ . 1 . 2]" 1
284 1 6 SER H 1 26 CYS H 0.000 . 3.500 2.505 1.896 2.940 . 0 0 "[ . 1 . 2]" 1
285 1 25 ARG H 1 26 CYS H 0.000 . 6.000 4.395 4.246 4.459 . 0 0 "[ . 1 . 2]" 1
286 1 19 CYS HA 1 26 CYS HA 0.000 . 3.500 2.069 1.960 2.221 . 0 0 "[ . 1 . 2]" 1
287 1 4 HYP HA 1 26 CYS HA 0.000 . 6.000 5.109 4.567 5.447 . 0 0 "[ . 1 . 2]" 1
288 1 26 CYS HA 1 27 TYR H 0.000 . 2.700 2.460 2.282 2.593 . 0 0 "[ . 1 . 2]" 1
289 1 19 CYS HA 1 27 TYR H 0.000 . 5.000 3.790 3.228 4.061 . 0 0 "[ . 1 . 2]" 1
290 1 4 HYP HA 1 27 TYR H 0.000 . 6.000 3.998 3.866 4.184 . 0 0 "[ . 1 . 2]" 1
291 1 18 SER HA 1 27 TYR H 0.000 . 6.000 5.148 4.861 5.336 . 0 0 "[ . 1 . 2]" 1
292 1 27 TYR H 1 27 TYR HB2 0.000 . 2.700 2.464 2.391 2.506 . 0 0 "[ . 1 . 2]" 1
293 1 4 HYP HB2 1 27 TYR H 0.000 . 6.000 5.339 5.118 5.412 . 0 0 "[ . 1 . 2]" 1
294 1 20 ASN HB3 1 27 TYR H 0.000 . 6.000 4.601 4.108 5.072 . 0 0 "[ . 1 . 2]" 1
295 1 20 ASN HB2 1 27 TYR H 0.000 . 6.000 3.830 3.221 4.381 . 0 0 "[ . 1 . 2]" 1
296 1 18 SER QB 1 27 TYR H 0.000 . 7.000 3.955 3.217 4.221 . 0 0 "[ . 1 . 2]" 1
297 1 19 CYS H 1 27 TYR H 0.000 . 6.000 5.115 4.704 5.370 . 0 0 "[ . 1 . 2]" 1
298 1 17 ARG H 1 27 TYR H 0.000 . 7.000 5.612 4.881 6.221 . 0 0 "[ . 1 . 2]" 1
299 1 17 ARG HB2 1 27 TYR H 0.000 . 7.000 4.622 3.199 6.096 . 0 0 "[ . 1 . 2]" 1
300 1 17 ARG HB3 1 27 TYR H 0.000 . 7.000 4.225 3.442 5.200 . 0 0 "[ . 1 . 2]" 1
301 1 17 ARG QG 1 27 TYR H 0.000 . 7.000 4.593 3.281 5.878 . 0 0 "[ . 1 . 2]" 1
302 1 20 ASN H 1 27 TYR H 0.000 . 5.000 3.372 3.048 3.756 . 0 0 "[ . 1 . 2]" 1
303 1 18 SER H 1 27 TYR H 0.000 . 3.500 3.237 2.790 3.528 0.028 9 0 "[ . 1 . 2]" 1
304 1 26 CYS HA 1 27 TYR QD 0.000 . 8.000 3.502 2.819 3.921 . 0 0 "[ . 1 . 2]" 1
305 1 19 CYS HA 1 27 TYR QD 0.000 . 8.000 3.808 3.379 4.791 . 0 0 "[ . 1 . 2]" 1
306 1 18 SER HA 1 27 TYR QD 0.000 . 8.000 4.244 3.979 4.976 . 0 0 "[ . 1 . 2]" 1
307 1 18 SER QB 1 27 TYR QD 0.000 . 8.000 2.318 1.954 3.111 . 0 0 "[ . 1 . 2]" 1
308 1 20 ASN HB2 1 27 TYR QD 0.000 . 8.000 3.052 2.445 3.422 . 0 0 "[ . 1 . 2]" 1
309 1 20 ASN HB3 1 27 TYR QD 0.000 . 8.000 4.314 3.622 4.670 . 0 0 "[ . 1 . 2]" 1
310 1 18 SER HG 1 27 TYR QD 0.000 . 9.000 4.532 3.909 5.509 . 0 0 "[ . 1 . 2]" 1
311 1 27 TYR HA 1 27 TYR QE 0.000 . 5.500 4.620 4.486 4.680 . 0 0 "[ . 1 . 2]" 1
312 1 19 CYS HA 1 27 TYR QE 0.000 . 8.000 4.088 3.695 4.927 . 0 0 "[ . 1 . 2]" 1
313 1 18 SER QB 1 27 TYR QE 0.000 . 8.000 2.490 2.060 3.181 . 0 0 "[ . 1 . 2]" 1
314 1 20 ASN HB2 1 27 TYR QE 0.000 . 8.000 3.206 2.742 3.591 . 0 0 "[ . 1 . 2]" 1
315 1 20 ASN HB3 1 27 TYR QE 0.000 . 8.000 4.414 4.029 4.730 . 0 0 "[ . 1 . 2]" 1
316 1 18 SER HG 1 27 TYR QE 0.000 . 8.000 4.881 4.294 5.869 . 0 0 "[ . 1 . 2]" 1
317 1 27 TYR HA 1 27 TYR HB3 0.000 . 2.700 2.542 2.511 2.574 . 0 0 "[ . 1 . 2]" 1
318 1 19 CYS HA 1 27 TYR HA 0.000 . 6.000 5.920 4.993 6.095 0.095 2 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 14
_Distance_constraint_stats_list.Viol_count 61
_Distance_constraint_stats_list.Viol_total 24.816
_Distance_constraint_stats_list.Viol_max 0.076
_Distance_constraint_stats_list.Viol_rms 0.0115
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0044
_Distance_constraint_stats_list.Viol_average_violations_only 0.0203
_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 2 LYS 0.064 0.025 4 0 "[ . 1 . 2]"
1 6 SER 0.238 0.048 3 0 "[ . 1 . 2]"
1 8 CYS 0.091 0.054 10 0 "[ . 1 . 2]"
1 14 ASN 0.016 0.016 12 0 "[ . 1 . 2]"
1 16 CYS 0.048 0.025 4 0 "[ . 1 . 2]"
1 18 SER 0.519 0.056 17 0 "[ . 1 . 2]"
1 20 ASN 0.329 0.076 2 0 "[ . 1 . 2]"
1 24 LYS 0.091 0.054 10 0 "[ . 1 . 2]"
1 25 ARG 0.329 0.076 2 0 "[ . 1 . 2]"
1 26 CYS 0.238 0.048 3 0 "[ . 1 . 2]"
1 27 TYR 0.519 0.056 17 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 6 SER O 1 26 CYS H 1.880 . 2.300 2.254 2.097 2.348 0.048 3 0 "[ . 1 . 2]" 2
2 1 6 SER O 1 26 CYS N 1.880 . 3.200 2.856 2.698 3.168 . 0 0 "[ . 1 . 2]" 2
3 1 8 CYS H 1 24 LYS O 1.880 . 2.300 2.181 2.003 2.354 0.054 10 0 "[ . 1 . 2]" 2
4 1 8 CYS N 1 24 LYS O 1.880 . 3.200 2.921 2.766 3.135 . 0 0 "[ . 1 . 2]" 2
5 1 18 SER O 1 27 TYR H 1.880 . 2.300 2.292 2.113 2.356 0.056 17 0 "[ . 1 . 2]" 2
6 1 18 SER O 1 27 TYR N 1.880 . 3.200 3.174 3.038 3.226 0.026 6 0 "[ . 1 . 2]" 2
7 1 20 ASN H 1 25 ARG O 1.880 . 2.300 2.070 1.990 2.157 . 0 0 "[ . 1 . 2]" 2
8 1 20 ASN N 1 25 ARG O 1.880 . 3.200 2.625 2.542 2.820 . 0 0 "[ . 1 . 2]" 2
9 1 20 ASN O 1 25 ARG H 1.880 . 2.300 2.282 2.065 2.376 0.076 2 0 "[ . 1 . 2]" 2
10 1 20 ASN O 1 25 ARG N 1.880 . 3.200 3.073 2.873 3.215 0.015 19 0 "[ . 1 . 2]" 2
11 1 2 LYS H 1 14 ASN O 1.880 . 2.300 2.125 1.935 2.316 0.016 12 0 "[ . 1 . 2]" 2
12 1 2 LYS N 1 14 ASN O 1.880 . 3.200 2.946 2.601 3.191 . 0 0 "[ . 1 . 2]" 2
13 1 2 LYS O 1 16 CYS H 1.880 . 2.300 2.114 1.845 2.325 0.025 4 0 "[ . 1 . 2]" 2
14 1 2 LYS O 1 16 CYS N 1.880 . 3.200 3.005 2.686 3.204 0.004 4 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Tuesday, July 2, 2024 1:33:20 PM GMT (wattos1)