NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
625590 |
6ceg   |
30405 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6ceg
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 313
_Distance_constraint_stats_list.Viol_count 840
_Distance_constraint_stats_list.Viol_total 1000.449
_Distance_constraint_stats_list.Viol_max 0.318
_Distance_constraint_stats_list.Viol_rms 0.0275
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0080
_Distance_constraint_stats_list.Viol_average_violations_only 0.0596
_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 1.195 0.086 2 0 "[ . 1 . 2]"
1 2 LYS 2.206 0.086 2 0 "[ . 1 . 2]"
1 3 PRO 0.017 0.009 14 0 "[ . 1 . 2]"
1 4 HYP 0.394 0.054 16 0 "[ . 1 . 2]"
1 5 GLY 3.466 0.188 15 0 "[ . 1 . 2]"
1 6 SER 8.096 0.275 18 0 "[ . 1 . 2]"
1 7 LYS 8.162 0.275 18 0 "[ . 1 . 2]"
1 8 CYS 5.071 0.141 20 0 "[ . 1 . 2]"
1 9 SER 5.457 0.318 2 0 "[ . 1 . 2]"
1 10 HYP 0.419 0.318 2 0 "[ . 1 . 2]"
1 11 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 MET 2.236 0.147 9 0 "[ . 1 . 2]"
1 13 ARG 4.720 0.164 12 0 "[ . 1 . 2]"
1 14 ASP 0.823 0.059 19 0 "[ . 1 . 2]"
1 15 CYS 2.021 0.088 14 0 "[ . 1 . 2]"
1 16 CYS 1.502 0.093 1 0 "[ . 1 . 2]"
1 17 THR 4.523 0.104 1 0 "[ . 1 . 2]"
1 18 THR 1.947 0.077 17 0 "[ . 1 . 2]"
1 19 CYS 2.634 0.156 12 0 "[ . 1 . 2]"
1 20 ILE 2.380 0.095 13 0 "[ . 1 . 2]"
1 21 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 TYR 1.729 0.114 1 0 "[ . 1 . 2]"
1 23 THR 2.023 0.114 1 0 "[ . 1 . 2]"
1 24 LYS 4.215 0.141 11 0 "[ . 1 . 2]"
1 25 ARG 3.546 0.133 7 0 "[ . 1 . 2]"
1 26 CYS 6.042 0.188 15 0 "[ . 1 . 2]"
1 27 ARG 2.564 0.104 1 0 "[ . 1 . 2]"
1 28 LYS 2.752 0.159 9 0 "[ . 1 . 2]"
1 29 TYR 4.145 0.159 9 0 "[ . 1 . 2]"
1 30 TYR 3.016 0.133 7 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 15 CYS H 1 15 CYS HB3 3.700 . 3.700 3.651 3.608 3.696 . 0 0 "[ . 1 . 2]" 1
2 1 15 CYS H 1 15 CYS HB2 2.680 . 2.680 2.597 2.509 2.685 0.005 14 0 "[ . 1 . 2]" 1
3 1 14 ASP HB2 1 15 CYS H 4.320 . 4.320 4.327 4.208 4.371 0.051 7 0 "[ . 1 . 2]" 1
4 1 14 ASP HA 1 15 CYS H 3.170 . 3.170 3.004 2.754 3.196 0.026 13 0 "[ . 1 . 2]" 1
5 1 15 CYS HB3 1 16 CYS H 3.140 . 3.140 2.554 2.319 2.937 . 0 0 "[ . 1 . 2]" 1
6 1 15 CYS HB2 1 16 CYS H 3.790 . 3.790 3.582 3.411 3.694 . 0 0 "[ . 1 . 2]" 1
7 1 14 ASP H 1 14 ASP HB2 3.670 . 3.670 3.591 3.512 3.729 0.059 19 0 "[ . 1 . 2]" 1
8 1 14 ASP H 1 14 ASP HB3 3.080 . 3.080 2.790 2.623 3.016 . 0 0 "[ . 1 . 2]" 1
9 1 15 CYS HA 1 16 CYS H 2.460 . 2.460 2.311 2.214 2.406 . 0 0 "[ . 1 . 2]" 1
10 1 20 ILE H 1 20 ILE HB 2.740 . 2.740 2.574 2.471 2.677 . 0 0 "[ . 1 . 2]" 1
11 1 20 ILE HA 1 21 SER H 2.520 . 2.520 2.185 2.115 2.257 . 0 0 "[ . 1 . 2]" 1
12 1 21 SER H 1 21 SER QB 3.900 . 3.900 2.446 2.208 2.646 . 0 0 "[ . 1 . 2]" 1
13 1 21 SER H 1 22 TYR H 3.980 . 3.980 2.747 2.545 3.047 . 0 0 "[ . 1 . 2]" 1
14 1 21 SER QB 1 22 TYR H 4.710 . 4.710 3.010 2.652 3.755 . 0 0 "[ . 1 . 2]" 1
15 1 22 TYR H 1 22 TYR HB2 2.960 . 2.960 2.410 2.287 2.550 . 0 0 "[ . 1 . 2]" 1
16 1 22 TYR H 1 22 TYR HB3 3.050 . 3.050 2.557 2.415 2.739 . 0 0 "[ . 1 . 2]" 1
17 1 18 THR H 1 18 THR HB 3.420 . 3.420 3.362 2.795 3.478 0.058 12 0 "[ . 1 . 2]" 1
18 1 30 TYR H 1 30 TYR HA 2.800 . 2.800 2.871 2.779 2.890 0.090 16 0 "[ . 1 . 2]" 1
19 1 30 TYR H 1 30 TYR HB3 3.700 . 3.700 3.701 3.622 3.755 0.055 19 0 "[ . 1 . 2]" 1
20 1 30 TYR H 1 30 TYR HB2 2.870 . 2.870 2.586 2.474 2.718 . 0 0 "[ . 1 . 2]" 1
21 1 29 TYR H 1 29 TYR HB3 3.550 . 3.550 3.583 3.553 3.609 0.059 13 0 "[ . 1 . 2]" 1
22 1 29 TYR H 1 29 TYR HB2 2.590 . 2.590 2.354 2.278 2.477 . 0 0 "[ . 1 . 2]" 1
23 1 29 TYR HB2 1 30 TYR H 3.270 . 3.270 2.269 1.898 2.485 . 0 0 "[ . 1 . 2]" 1
24 1 29 TYR HB3 1 30 TYR H 3.080 . 3.080 3.137 3.106 3.213 0.133 7 0 "[ . 1 . 2]" 1
25 1 8 CYS H 1 8 CYS HB2 3.730 . 3.730 3.738 3.681 3.782 0.052 3 0 "[ . 1 . 2]" 1
26 1 8 CYS H 1 8 CYS HB3 3.420 . 3.420 3.360 3.247 3.456 0.036 9 0 "[ . 1 . 2]" 1
27 1 8 CYS HB3 1 9 SER H 3.330 . 3.330 3.412 3.375 3.471 0.141 20 0 "[ . 1 . 2]" 1
28 1 8 CYS HB2 1 9 SER H 2.900 . 2.900 2.177 1.936 2.429 . 0 0 "[ . 1 . 2]" 1
29 1 8 CYS HA 1 9 SER H 2.620 . 2.620 2.382 2.227 2.493 . 0 0 "[ . 1 . 2]" 1
30 1 9 SER H 1 9 SER HB2 3.240 . 3.240 2.857 2.240 3.440 0.200 4 0 "[ . 1 . 2]" 1
31 1 9 SER H 1 9 SER HB3 3.240 . 3.240 3.131 2.558 3.449 0.209 13 0 "[ . 1 . 2]" 1
32 1 12 MET H 1 12 MET QB 3.840 . 3.840 2.481 2.332 2.603 . 0 0 "[ . 1 . 2]" 1
33 1 6 SER H 1 6 SER HB2 3.240 . 3.240 2.849 2.787 2.912 . 0 0 "[ . 1 . 2]" 1
34 1 6 SER H 1 6 SER HB3 2.770 . 2.770 2.421 2.357 2.494 . 0 0 "[ . 1 . 2]" 1
35 1 12 MET HA 1 13 ARG H 3.270 . 3.270 3.372 3.326 3.417 0.147 9 0 "[ . 1 . 2]" 1
36 1 13 ARG H 1 13 ARG HA 2.560 . 2.560 2.280 2.233 2.329 . 0 0 "[ . 1 . 2]" 1
37 1 12 MET H 1 13 ARG H 3.020 . 3.020 2.273 2.042 2.532 . 0 0 "[ . 1 . 2]" 1
38 1 13 ARG H 1 13 ARG HB2 3.640 . 3.640 2.974 2.786 3.079 . 0 0 "[ . 1 . 2]" 1
39 1 13 ARG H 1 13 ARG HB3 3.240 . 3.240 3.360 3.312 3.404 0.164 12 0 "[ . 1 . 2]" 1
40 1 12 MET QB 1 13 ARG H 4.460 . 4.460 2.799 2.368 3.156 . 0 0 "[ . 1 . 2]" 1
41 1 13 ARG H 1 14 ASP H 3.270 . 3.270 2.980 2.651 3.303 0.033 15 0 "[ . 1 . 2]" 1
42 1 13 ARG HA 1 14 ASP H 2.870 . 2.870 2.512 2.237 2.906 0.036 8 0 "[ . 1 . 2]" 1
43 1 13 ARG HB2 1 14 ASP H 4.540 . 4.540 4.539 4.493 4.572 0.032 19 0 "[ . 1 . 2]" 1
44 1 12 MET QB 1 14 ASP H 4.550 . 4.550 3.284 2.662 4.202 . 0 0 "[ . 1 . 2]" 1
45 1 13 ARG HB3 1 14 ASP H 4.600 . 4.600 4.321 4.082 4.499 . 0 0 "[ . 1 . 2]" 1
46 1 16 CYS H 1 17 THR H 3.050 . 3.050 2.611 2.424 2.735 . 0 0 "[ . 1 . 2]" 1
47 1 15 CYS H 1 16 CYS H 4.910 . 4.910 4.557 4.496 4.653 . 0 0 "[ . 1 . 2]" 1
48 1 27 ARG HA 1 28 LYS H 2.900 . 2.900 2.304 2.202 2.435 . 0 0 "[ . 1 . 2]" 1
49 1 28 LYS HA 1 29 TYR H 2.400 . 2.400 2.447 2.309 2.543 0.143 20 0 "[ . 1 . 2]" 1
50 1 28 LYS H 1 28 LYS HB2 3.610 . 3.610 2.635 2.393 3.622 0.012 15 0 "[ . 1 . 2]" 1
51 1 28 LYS HB2 1 29 TYR H 3.020 . 3.020 2.972 1.963 3.107 0.087 19 0 "[ . 1 . 2]" 1
52 1 28 LYS HB3 1 29 TYR H 3.020 . 3.020 2.172 1.782 3.179 0.159 9 0 "[ . 1 . 2]" 1
53 1 7 LYS HA 1 8 CYS H 2.710 . 2.710 2.238 2.161 2.319 . 0 0 "[ . 1 . 2]" 1
54 1 26 CYS HA 1 27 ARG H 2.520 . 2.520 2.096 2.013 2.167 . 0 0 "[ . 1 . 2]" 1
55 1 25 ARG HA 1 26 CYS H 2.400 . 2.400 2.364 2.292 2.408 0.008 16 0 "[ . 1 . 2]" 1
56 1 25 ARG H 1 25 ARG HB3 3.980 . 3.980 3.832 3.766 3.869 . 0 0 "[ . 1 . 2]" 1
57 1 25 ARG H 1 25 ARG HB2 3.080 . 3.080 2.749 2.624 2.813 . 0 0 "[ . 1 . 2]" 1
58 1 25 ARG HB3 1 26 CYS H 2.870 . 2.870 2.357 2.287 2.426 . 0 0 "[ . 1 . 2]" 1
59 1 25 ARG HB2 1 26 CYS H 3.450 . 3.450 3.490 3.453 3.536 0.086 19 0 "[ . 1 . 2]" 1
60 1 26 CYS H 1 26 CYS HB3 3.790 . 3.790 3.599 3.555 3.639 . 0 0 "[ . 1 . 2]" 1
61 1 26 CYS H 1 26 CYS HB2 2.740 . 2.740 2.442 2.400 2.498 . 0 0 "[ . 1 . 2]" 1
62 1 26 CYS HB2 1 27 ARG H 4.110 . 4.110 4.003 3.910 4.094 . 0 0 "[ . 1 . 2]" 1
63 1 26 CYS HB3 1 27 ARG H 3.330 . 3.330 3.012 2.886 3.128 . 0 0 "[ . 1 . 2]" 1
64 1 26 CYS H 1 27 ARG H 4.480 . 4.480 4.455 4.378 4.498 0.018 8 0 "[ . 1 . 2]" 1
65 1 27 ARG H 1 27 ARG HA 2.900 . 2.900 2.825 2.772 2.856 . 0 0 "[ . 1 . 2]" 1
66 1 27 ARG H 1 27 ARG HB3 3.050 . 3.050 2.605 2.518 2.730 . 0 0 "[ . 1 . 2]" 1
67 1 19 CYS HA 1 27 ARG H 3.420 . 3.420 3.283 3.085 3.437 0.017 7 0 "[ . 1 . 2]" 1
68 1 15 CYS HB2 1 18 THR H 3.580 . 3.580 2.794 2.648 2.995 . 0 0 "[ . 1 . 2]" 1
69 1 15 CYS HB3 1 18 THR H 3.360 . 3.360 3.372 3.302 3.408 0.048 17 0 "[ . 1 . 2]" 1
70 1 19 CYS H 1 19 CYS HB3 3.080 . 3.080 2.434 2.343 2.522 . 0 0 "[ . 1 . 2]" 1
71 1 19 CYS HB3 1 20 ILE H 4.660 . 4.660 4.292 4.165 4.438 . 0 0 "[ . 1 . 2]" 1
72 1 19 CYS H 1 19 CYS HB2 3.140 . 3.140 2.991 2.860 3.139 . 0 0 "[ . 1 . 2]" 1
73 1 19 CYS HB2 1 20 ILE H 4.200 . 4.200 4.232 4.174 4.268 0.068 14 0 "[ . 1 . 2]" 1
74 1 18 THR HA 1 19 CYS H 2.900 . 2.900 2.498 2.336 2.613 . 0 0 "[ . 1 . 2]" 1
75 1 18 THR HB 1 19 CYS H 3.860 . 3.860 3.722 3.510 3.878 0.018 3 0 "[ . 1 . 2]" 1
76 1 15 CYS HB3 1 17 THR H 2.680 . 2.680 2.662 2.549 2.731 0.051 15 0 "[ . 1 . 2]" 1
77 1 2 LYS H 1 2 LYS HA 2.930 . 2.930 2.878 2.839 2.905 . 0 0 "[ . 1 . 2]" 1
78 1 1 CYS HA 1 2 LYS H 2.560 . 2.560 2.353 2.259 2.507 . 0 0 "[ . 1 . 2]" 1
79 1 1 CYS HB3 1 2 LYS H 3.550 . 3.550 3.610 3.562 3.636 0.086 2 0 "[ . 1 . 2]" 1
80 1 1 CYS HB2 1 2 LYS H 2.800 . 2.800 2.378 2.143 2.474 . 0 0 "[ . 1 . 2]" 1
81 1 6 SER HA 1 7 LYS H 2.400 . 2.400 2.192 2.128 2.226 . 0 0 "[ . 1 . 2]" 1
82 1 6 SER HB2 1 7 LYS H 2.930 . 2.930 3.170 3.133 3.205 0.275 18 0 "[ . 1 . 2]" 1
83 1 6 SER HB3 1 7 LYS H 3.240 . 3.240 3.344 3.310 3.366 0.126 3 0 "[ . 1 . 2]" 1
84 1 6 SER H 1 7 LYS H 4.880 . 4.880 4.308 4.289 4.331 . 0 0 "[ . 1 . 2]" 1
85 1 6 SER H 1 26 CYS H 3.550 . 3.550 3.243 3.140 3.345 . 0 0 "[ . 1 . 2]" 1
86 1 5 GLY H 1 5 GLY HA2 2.560 . 2.560 2.333 2.282 2.387 . 0 0 "[ . 1 . 2]" 1
87 1 5 GLY HA2 1 6 SER H 3.390 . 3.390 3.410 3.351 3.434 0.044 4 0 "[ . 1 . 2]" 1
88 1 5 GLY H 1 6 SER H 3.020 . 3.020 2.664 2.510 2.797 . 0 0 "[ . 1 . 2]" 1
89 1 2 LYS H 1 2 LYS HB3 3.980 . 3.980 3.623 3.562 3.657 . 0 0 "[ . 1 . 2]" 1
90 1 2 LYS H 1 2 LYS HB2 2.620 . 2.620 2.504 2.378 2.600 . 0 0 "[ . 1 . 2]" 1
91 1 28 LYS H 1 28 LYS HB3 3.610 . 3.610 3.549 3.223 3.647 0.037 19 0 "[ . 1 . 2]" 1
92 1 19 CYS HA 1 20 ILE H 2.490 . 2.490 2.122 2.077 2.162 . 0 0 "[ . 1 . 2]" 1
93 1 16 CYS H 1 16 CYS HB3 3.670 . 3.670 3.553 3.511 3.637 . 0 0 "[ . 1 . 2]" 1
94 1 16 CYS H 1 16 CYS HB2 2.870 . 2.870 2.448 2.269 2.511 . 0 0 "[ . 1 . 2]" 1
95 1 17 THR H 1 17 THR HB 3.790 . 3.790 3.563 3.524 3.611 . 0 0 "[ . 1 . 2]" 1
96 1 17 THR HB 1 18 THR H 2.460 . 2.460 2.484 2.460 2.517 0.057 17 0 "[ . 1 . 2]" 1
97 1 18 THR H 1 26 CYS HA 4.380 . 4.380 4.126 3.944 4.318 . 0 0 "[ . 1 . 2]" 1
98 1 16 CYS HB2 1 17 THR H 3.020 . 3.020 2.780 2.620 3.087 0.067 19 0 "[ . 1 . 2]" 1
99 1 16 CYS HB3 1 17 THR H 3.730 . 3.730 3.782 3.689 3.823 0.093 1 0 "[ . 1 . 2]" 1
100 1 15 CYS HB2 1 17 THR H 3.020 . 3.020 3.070 2.995 3.108 0.088 14 0 "[ . 1 . 2]" 1
101 1 8 CYS H 1 24 LYS HA 4.170 . 4.170 3.875 3.644 4.169 . 0 0 "[ . 1 . 2]" 1
102 1 8 CYS H 1 25 ARG HA 3.020 . 3.020 2.998 2.826 3.075 0.055 14 0 "[ . 1 . 2]" 1
103 1 17 THR H 1 18 THR H 3.390 . 3.390 2.788 2.644 2.924 . 0 0 "[ . 1 . 2]" 1
104 1 24 LYS HA 1 25 ARG H 2.800 . 2.800 2.676 2.472 2.827 0.027 4 0 "[ . 1 . 2]" 1
105 1 20 ILE HB 1 23 THR H 3.700 . 3.700 3.232 2.772 3.715 0.015 15 0 "[ . 1 . 2]" 1
106 1 24 LYS HB2 1 25 ARG H 4.480 . 4.480 4.234 4.055 4.387 . 0 0 "[ . 1 . 2]" 1
107 1 24 LYS H 1 24 LYS HA 2.430 . 2.430 2.205 2.142 2.242 . 0 0 "[ . 1 . 2]" 1
108 1 23 THR HB 1 24 LYS H 4.450 . 4.450 3.604 3.047 4.450 0.000 5 0 "[ . 1 . 2]" 1
109 1 23 THR H 1 23 THR HB 3.790 . 3.790 2.830 2.608 3.598 . 0 0 "[ . 1 . 2]" 1
110 1 24 LYS H 1 24 LYS HB2 3.980 . 3.980 3.711 3.506 3.893 . 0 0 "[ . 1 . 2]" 1
111 1 24 LYS H 1 24 LYS HB3 3.950 . 3.950 3.991 3.932 4.028 0.078 19 0 "[ . 1 . 2]" 1
112 1 4 HYP HA 1 5 GLY H 2.400 . 2.400 2.130 2.100 2.164 . 0 0 "[ . 1 . 2]" 1
113 1 18 THR H 1 27 ARG H 3.110 . 3.110 2.929 2.788 3.109 . 0 0 "[ . 1 . 2]" 1
114 1 2 LYS H 1 16 CYS H 3.390 . 3.390 3.385 3.256 3.436 0.046 14 0 "[ . 1 . 2]" 1
115 1 9 SER H 1 12 MET QB 5.020 . 5.020 3.917 3.445 4.643 . 0 0 "[ . 1 . 2]" 1
116 1 18 THR HA 1 27 ARG H 5.190 . 5.190 4.844 4.715 4.928 . 0 0 "[ . 1 . 2]" 1
117 1 4 HYP HA 1 6 SER H 3.520 . 3.520 3.486 3.314 3.542 0.022 12 0 "[ . 1 . 2]" 1
118 1 2 LYS HB3 1 6 SER H 4.510 . 4.510 4.396 4.223 4.538 0.028 6 0 "[ . 1 . 2]" 1
119 1 5 GLY HA3 1 6 SER H 3.140 . 3.140 3.113 3.032 3.181 0.041 18 0 "[ . 1 . 2]" 1
120 1 6 SER H 1 25 ARG HA 5.380 . 5.380 5.034 4.922 5.190 . 0 0 "[ . 1 . 2]" 1
121 1 22 TYR HB3 1 23 THR H 3.240 . 3.240 2.136 2.063 2.253 . 0 0 "[ . 1 . 2]" 1
122 1 22 TYR HB2 1 23 THR H 3.420 . 3.420 3.506 3.485 3.534 0.114 1 0 "[ . 1 . 2]" 1
123 1 20 ILE H 1 26 CYS HA 3.580 . 3.580 3.096 2.961 3.244 . 0 0 "[ . 1 . 2]" 1
124 1 28 LYS HB3 1 30 TYR H 4.380 . 4.380 3.351 2.822 4.436 0.056 9 0 "[ . 1 . 2]" 1
125 1 28 LYS HB2 1 30 TYR H 4.380 . 4.380 3.504 2.645 3.882 . 0 0 "[ . 1 . 2]" 1
126 1 5 GLY H 1 26 CYS H 3.450 . 3.450 2.838 2.577 3.004 . 0 0 "[ . 1 . 2]" 1
127 1 22 TYR H 1 23 THR H 3.330 . 3.330 2.658 2.425 2.864 . 0 0 "[ . 1 . 2]" 1
128 1 23 THR H 1 24 LYS H 2.400 . 2.400 2.313 2.142 2.423 0.023 1 0 "[ . 1 . 2]" 1
129 1 21 SER HA 1 24 LYS H 3.980 . 3.980 3.486 2.981 3.831 . 0 0 "[ . 1 . 2]" 1
130 1 21 SER QB 1 24 LYS H 6.380 . 6.380 4.948 4.574 5.192 . 0 0 "[ . 1 . 2]" 1
131 1 5 GLY HA2 1 26 CYS H 4.170 . 4.170 3.464 3.377 3.544 . 0 0 "[ . 1 . 2]" 1
132 1 24 LYS H 1 25 ARG H 2.800 . 2.800 2.626 2.467 2.808 0.008 5 0 "[ . 1 . 2]" 1
133 1 24 LYS HB3 1 25 ARG H 5.130 . 5.130 4.367 4.226 4.496 . 0 0 "[ . 1 . 2]" 1
134 1 20 ILE HB 1 24 LYS H 3.920 . 3.920 3.600 3.194 3.943 0.023 15 0 "[ . 1 . 2]" 1
135 1 23 THR H 1 24 LYS HA 4.510 . 4.510 4.445 4.273 4.569 0.059 4 0 "[ . 1 . 2]" 1
136 1 15 CYS HA 1 17 THR H 4.660 . 4.660 4.116 4.001 4.222 . 0 0 "[ . 1 . 2]" 1
137 1 11 SER QB 1 12 MET H 5.890 . 5.890 3.361 2.447 4.044 . 0 0 "[ . 1 . 2]" 1
138 1 29 TYR H 1 30 TYR H 3.450 . 3.450 2.532 2.269 2.818 . 0 0 "[ . 1 . 2]" 1
139 1 27 ARG H 1 27 ARG HB2 2.990 . 2.990 2.298 2.154 2.423 . 0 0 "[ . 1 . 2]" 1
140 1 27 ARG HB3 1 28 LYS H 4.290 . 4.290 3.607 3.415 3.768 . 0 0 "[ . 1 . 2]" 1
141 1 27 ARG HB2 1 28 LYS H 4.140 . 4.140 4.061 3.931 4.145 0.005 18 0 "[ . 1 . 2]" 1
142 1 20 ILE H 1 27 ARG H 3.700 . 3.700 3.623 3.466 3.722 0.022 3 0 "[ . 1 . 2]" 1
143 1 19 CYS HA 1 26 CYS H 4.600 . 4.600 4.695 4.622 4.756 0.156 12 0 "[ . 1 . 2]" 1
144 1 5 GLY HA3 1 26 CYS H 4.480 . 4.480 4.627 4.592 4.668 0.188 15 0 "[ . 1 . 2]" 1
145 1 6 SER HA 1 26 CYS H 4.540 . 4.540 4.493 4.436 4.536 . 0 0 "[ . 1 . 2]" 1
146 1 20 ILE H 1 25 ARG H 3.610 . 3.610 3.213 2.969 3.468 . 0 0 "[ . 1 . 2]" 1
147 1 4 HYP HA 1 26 CYS H 4.350 . 4.350 4.300 4.085 4.404 0.054 16 0 "[ . 1 . 2]" 1
148 1 5 GLY H 1 25 ARG HA 5.500 . 5.500 5.069 4.833 5.262 . 0 0 "[ . 1 . 2]" 1
149 1 20 ILE H 1 20 ILE HG12 3.080 . 3.080 3.043 2.449 3.175 0.095 13 0 "[ . 1 . 2]" 1
150 1 20 ILE H 1 20 ILE HG13 3.920 . 3.920 2.299 1.951 3.850 . 0 0 "[ . 1 . 2]" 1
151 1 29 TYR HB2 1 30 TYR QD 7.260 . 7.260 3.125 2.508 3.686 . 0 0 "[ . 1 . 2]" 1
152 1 29 TYR HB3 1 30 TYR QE 7.630 . 7.630 3.701 3.140 5.647 . 0 0 "[ . 1 . 2]" 1
153 1 17 THR HA 1 29 TYR QE 7.630 . 7.630 5.504 4.179 7.577 . 0 0 "[ . 1 . 2]" 1
154 1 12 MET H 1 12 MET HG2 4.290 . 4.290 3.469 2.256 4.021 . 0 0 "[ . 1 . 2]" 1
155 1 12 MET H 1 12 MET HG3 3.760 . 3.760 2.976 2.329 3.835 0.075 1 0 "[ . 1 . 2]" 1
156 1 13 ARG H 1 13 ARG QG 4.680 . 4.680 4.209 4.084 4.289 . 0 0 "[ . 1 . 2]" 1
157 1 13 ARG HB2 1 13 ARG HE 5.500 . 5.500 3.131 1.879 4.584 . 0 0 "[ . 1 . 2]" 1
158 1 13 ARG HB3 1 13 ARG HE 5.500 . 5.500 2.886 1.912 4.400 . 0 0 "[ . 1 . 2]" 1
159 1 13 ARG QG 1 14 ASP H 6.380 . 6.380 4.134 3.687 4.448 . 0 0 "[ . 1 . 2]" 1
160 1 20 ILE HG12 1 28 LYS H 5.500 . 5.500 5.379 4.812 5.586 0.086 11 0 "[ . 1 . 2]" 1
161 1 28 LYS QG 1 29 TYR H 5.480 . 5.480 3.879 3.674 4.158 . 0 0 "[ . 1 . 2]" 1
162 1 8 CYS H 1 24 LYS HB3 5.040 . 5.040 3.077 2.572 3.731 . 0 0 "[ . 1 . 2]" 1
163 1 8 CYS H 1 24 LYS HB2 3.790 . 3.790 3.877 3.808 3.905 0.115 6 0 "[ . 1 . 2]" 1
164 1 25 ARG H 1 25 ARG HG2 4.110 . 4.110 3.154 2.924 3.280 . 0 0 "[ . 1 . 2]" 1
165 1 24 LYS H 1 25 ARG HG2 5.500 . 5.500 4.440 4.230 4.589 . 0 0 "[ . 1 . 2]" 1
166 1 25 ARG HD2 1 26 CYS H 4.790 . 4.790 3.668 3.480 3.945 . 0 0 "[ . 1 . 2]" 1
167 1 25 ARG HD3 1 26 CYS H 4.630 . 4.630 4.213 4.121 4.364 . 0 0 "[ . 1 . 2]" 1
168 1 27 ARG HB3 1 27 ARG HE 5.500 . 5.500 4.349 4.096 4.639 . 0 0 "[ . 1 . 2]" 1
169 1 27 ARG H 1 27 ARG HG2 5.070 . 5.070 4.469 4.406 4.532 . 0 0 "[ . 1 . 2]" 1
170 1 27 ARG H 1 27 ARG HD2 5.500 . 5.500 4.857 4.568 5.100 . 0 0 "[ . 1 . 2]" 1
171 1 27 ARG H 1 27 ARG HD3 5.500 . 5.500 4.865 4.704 5.071 . 0 0 "[ . 1 . 2]" 1
172 1 17 THR HB 1 27 ARG H 4.720 . 4.720 4.277 3.990 4.633 . 0 0 "[ . 1 . 2]" 1
173 1 17 THR HG1 1 27 ARG HA 5.500 . 5.500 4.032 3.965 4.242 . 0 0 "[ . 1 . 2]" 1
174 1 17 THR HB 1 17 THR HG1 2.680 . 2.680 2.365 2.269 2.497 . 0 0 "[ . 1 . 2]" 1
175 1 4 HYP HA 1 17 THR HG1 5.500 . 5.500 3.695 3.179 4.007 . 0 0 "[ . 1 . 2]" 1
176 1 17 THR HG1 1 26 CYS HA 5.500 . 5.500 4.453 4.106 4.679 . 0 0 "[ . 1 . 2]" 1
177 1 17 THR HG1 1 26 CYS HB2 5.500 . 5.500 4.685 4.092 5.001 . 0 0 "[ . 1 . 2]" 1
178 1 15 CYS HB3 1 17 THR HG1 5.500 . 5.500 4.069 3.752 4.280 . 0 0 "[ . 1 . 2]" 1
179 1 17 THR HG1 1 27 ARG HD2 5.500 . 5.500 5.416 5.200 5.520 0.020 15 0 "[ . 1 . 2]" 1
180 1 17 THR HG1 1 26 CYS HB3 4.480 . 4.480 3.430 2.957 3.722 . 0 0 "[ . 1 . 2]" 1
181 1 15 CYS HB3 1 27 ARG H 5.500 . 5.500 4.068 3.895 4.389 . 0 0 "[ . 1 . 2]" 1
182 1 20 ILE HG13 1 27 ARG H 4.630 . 4.630 3.335 3.006 4.638 0.008 15 0 "[ . 1 . 2]" 1
183 1 18 THR H 1 27 ARG HB3 3.210 . 3.210 2.909 2.537 3.058 . 0 0 "[ . 1 . 2]" 1
184 1 18 THR H 1 27 ARG HB2 3.580 . 3.580 3.588 3.487 3.657 0.077 17 0 "[ . 1 . 2]" 1
185 1 2 LYS HB2 1 16 CYS H 4.260 . 4.260 3.895 3.650 4.308 0.048 15 0 "[ . 1 . 2]" 1
186 1 2 LYS HB3 1 16 CYS H 5.500 . 5.500 4.960 4.721 5.528 0.028 15 0 "[ . 1 . 2]" 1
187 1 18 THR H 1 27 ARG HD2 5.500 . 5.500 5.197 4.943 5.444 . 0 0 "[ . 1 . 2]" 1
188 1 18 THR H 1 26 CYS HB3 5.500 . 5.500 3.865 3.447 4.143 . 0 0 "[ . 1 . 2]" 1
189 1 18 THR H 1 27 ARG HD3 5.500 . 5.500 4.534 4.078 4.920 . 0 0 "[ . 1 . 2]" 1
190 1 17 THR HG1 1 27 ARG H 3.670 . 3.670 2.922 2.701 3.177 . 0 0 "[ . 1 . 2]" 1
191 1 17 THR H 1 26 CYS HB3 5.410 . 5.410 3.799 3.566 4.126 . 0 0 "[ . 1 . 2]" 1
192 1 7 LYS H 1 25 ARG HD2 5.500 . 5.500 3.889 3.694 4.072 . 0 0 "[ . 1 . 2]" 1
193 1 7 LYS H 1 7 LYS QE 6.380 . 6.380 4.748 3.894 6.197 . 0 0 "[ . 1 . 2]" 1
194 1 6 SER H 1 26 CYS HB3 4.660 . 4.660 4.161 3.934 4.302 . 0 0 "[ . 1 . 2]" 1
195 1 5 GLY H 1 25 ARG HB3 5.040 . 5.040 3.753 3.511 4.075 . 0 0 "[ . 1 . 2]" 1
196 1 2 LYS H 1 2 LYS QD 5.980 . 5.980 3.686 3.298 4.612 . 0 0 "[ . 1 . 2]" 1
197 1 1 CYS HB3 1 16 CYS H 4.970 . 4.970 4.298 3.684 4.546 . 0 0 "[ . 1 . 2]" 1
198 1 1 CYS HB2 1 16 CYS H 3.450 . 3.450 2.676 2.422 2.901 . 0 0 "[ . 1 . 2]" 1
199 1 17 THR H 1 17 THR HG1 4.140 . 4.140 3.179 3.030 3.360 . 0 0 "[ . 1 . 2]" 1
200 1 17 THR HG1 1 18 THR H 3.050 . 3.050 2.599 2.470 2.703 . 0 0 "[ . 1 . 2]" 1
201 1 17 THR HG1 1 27 ARG HB3 2.710 . 2.710 2.328 2.195 2.493 . 0 0 "[ . 1 . 2]" 1
202 1 17 THR HG1 1 27 ARG HB2 3.640 . 3.640 3.718 3.690 3.744 0.104 1 0 "[ . 1 . 2]" 1
203 1 8 CYS H 1 25 ARG HD2 4.510 . 4.510 4.567 4.530 4.606 0.096 3 0 "[ . 1 . 2]" 1
204 1 15 CYS HB2 1 27 ARG H 5.500 . 5.500 4.132 3.940 4.401 . 0 0 "[ . 1 . 2]" 1
205 1 20 ILE HB 1 25 ARG H 3.270 . 3.270 2.607 2.163 2.928 . 0 0 "[ . 1 . 2]" 1
206 1 24 LYS H 1 24 LYS HG2 5.500 . 5.500 3.668 2.902 4.651 . 0 0 "[ . 1 . 2]" 1
207 1 24 LYS H 1 24 LYS HG3 5.160 . 5.160 3.942 2.365 4.625 . 0 0 "[ . 1 . 2]" 1
208 1 5 GLY H 1 26 CYS HB2 3.110 . 3.110 2.118 1.881 2.601 . 0 0 "[ . 1 . 2]" 1
209 1 5 GLY H 1 26 CYS HB3 4.200 . 4.200 3.431 3.178 3.780 . 0 0 "[ . 1 . 2]" 1
210 1 16 CYS H 1 26 CYS HB3 5.500 . 5.500 4.088 3.755 4.629 . 0 0 "[ . 1 . 2]" 1
211 1 6 SER H 1 6 SER HG 5.500 . 5.500 4.276 4.203 4.351 . 0 0 "[ . 1 . 2]" 1
212 1 6 SER H 1 26 CYS HB2 3.110 . 3.110 2.485 2.267 2.600 . 0 0 "[ . 1 . 2]" 1
213 1 16 CYS HB2 1 29 TYR QE 7.630 . 7.630 4.826 3.540 6.466 . 0 0 "[ . 1 . 2]" 1
214 1 16 CYS HB3 1 29 TYR QE 7.390 . 7.390 4.807 3.309 6.602 . 0 0 "[ . 1 . 2]" 1
215 1 28 LYS QG 1 30 TYR H 6.380 . 6.380 4.943 3.573 5.470 . 0 0 "[ . 1 . 2]" 1
216 1 17 THR HB 1 29 TYR QE 7.600 . 7.600 6.134 5.200 7.625 0.025 12 0 "[ . 1 . 2]" 1
217 1 6 SER HB2 1 26 CYS H 5.470 . 5.470 5.308 5.157 5.421 . 0 0 "[ . 1 . 2]" 1
218 1 27 ARG H 1 27 ARG HG3 5.410 . 5.410 4.334 4.225 4.401 . 0 0 "[ . 1 . 2]" 1
219 1 8 CYS HB3 1 26 CYS H 5.220 . 5.220 4.527 4.091 4.922 . 0 0 "[ . 1 . 2]" 1
220 1 28 LYS HA 1 29 TYR QD 7.630 . 7.630 4.015 3.505 4.562 . 0 0 "[ . 1 . 2]" 1
221 1 20 ILE H 1 20 ILE MD 5.560 . 5.560 3.582 3.371 3.727 . 0 0 "[ . 1 . 2]" 1
222 1 20 ILE MG 1 21 SER H 4.780 . 4.780 3.263 3.003 3.504 . 0 0 "[ . 1 . 2]" 1
223 1 20 ILE MD 1 21 SER H 6.520 . 6.520 5.240 3.855 5.630 . 0 0 "[ . 1 . 2]" 1
224 1 18 THR H 1 18 THR MG 4.260 . 4.260 2.866 2.595 3.970 . 0 0 "[ . 1 . 2]" 1
225 1 18 THR MG 1 27 ARG H 5.430 . 5.430 3.450 3.196 4.232 . 0 0 "[ . 1 . 2]" 1
226 1 20 ILE MD 1 27 ARG H 5.190 . 5.190 3.933 3.829 4.062 . 0 0 "[ . 1 . 2]" 1
227 1 20 ILE MD 1 28 LYS H 6.520 . 6.520 3.763 3.192 5.147 . 0 0 "[ . 1 . 2]" 1
228 1 17 THR MG 1 18 THR H 4.780 . 4.780 3.578 3.542 3.601 . 0 0 "[ . 1 . 2]" 1
229 1 16 CYS H 1 17 THR MG 6.520 . 6.520 4.500 4.320 4.741 . 0 0 "[ . 1 . 2]" 1
230 1 18 THR MG 1 19 CYS H 6.460 . 6.460 2.918 2.163 3.290 . 0 0 "[ . 1 . 2]" 1
231 1 17 THR H 1 17 THR MG 3.910 . 3.910 2.706 2.562 2.842 . 0 0 "[ . 1 . 2]" 1
232 1 17 THR MG 1 29 TYR H 5.650 . 5.650 3.881 3.328 4.365 . 0 0 "[ . 1 . 2]" 1
233 1 17 THR HG1 1 17 THR MG 3.420 . 3.420 2.233 2.108 2.367 . 0 0 "[ . 1 . 2]" 1
234 1 17 THR HG1 1 18 THR MG 6.150 . 6.150 4.123 3.644 5.465 . 0 0 "[ . 1 . 2]" 1
235 1 17 THR HA 1 17 THR MG 3.420 . 3.420 2.297 2.271 2.328 . 0 0 "[ . 1 . 2]" 1
236 1 20 ILE MG 1 22 TYR H 3.950 . 3.950 2.296 1.896 2.650 . 0 0 "[ . 1 . 2]" 1
237 1 20 ILE MG 1 24 LYS H 5.340 . 5.340 3.705 3.321 4.041 . 0 0 "[ . 1 . 2]" 1
238 1 23 THR MG 1 24 LYS H 6.020 . 6.020 3.850 2.890 4.251 . 0 0 "[ . 1 . 2]" 1
239 1 23 THR MG 1 25 ARG H 6.520 . 6.520 3.624 2.160 4.656 . 0 0 "[ . 1 . 2]" 1
240 1 22 TYR QD 1 23 THR MG 6.450 . 6.450 3.591 1.970 4.324 . 0 0 "[ . 1 . 2]" 1
241 1 22 TYR QE 1 23 THR MG 7.750 . 7.750 4.695 3.484 5.957 . 0 0 "[ . 1 . 2]" 1
242 1 17 THR MG 1 29 TYR QD 6.450 . 6.450 3.262 2.654 4.253 . 0 0 "[ . 1 . 2]" 1
243 1 17 THR MG 1 29 TYR QE 6.890 . 6.890 3.384 2.671 4.666 . 0 0 "[ . 1 . 2]" 1
244 1 20 ILE MG 1 23 THR H 3.600 . 3.600 2.295 1.862 2.657 . 0 0 "[ . 1 . 2]" 1
245 1 20 ILE MG 1 22 TYR QE 8.130 . 8.130 5.550 5.032 6.268 . 0 0 "[ . 1 . 2]" 1
246 1 23 THR H 1 23 THR MG 3.950 . 3.950 3.220 1.995 3.824 . 0 0 "[ . 1 . 2]" 1
247 1 20 ILE MG 1 22 TYR QD 7.410 . 7.410 3.793 3.203 4.533 . 0 0 "[ . 1 . 2]" 1
248 1 17 THR MG 1 30 TYR H 6.050 . 6.050 5.402 4.786 6.073 0.023 13 0 "[ . 1 . 2]" 1
249 1 20 ILE MG 1 25 ARG H 6.520 . 6.520 4.003 3.645 4.328 . 0 0 "[ . 1 . 2]" 1
250 1 6 SER HA 1 6 SER HB2 3.020 . 3.020 2.288 2.269 2.316 . 0 0 "[ . 1 . 2]" 1
251 1 29 TYR HA 1 29 TYR HB3 2.990 . 2.990 2.548 2.462 2.626 . 0 0 "[ . 1 . 2]" 1
252 1 7 LYS HA 1 25 ARG HA 3.210 . 3.210 2.281 2.165 2.420 . 0 0 "[ . 1 . 2]" 1
253 1 24 LYS HA 1 24 LYS HB2 2.960 . 2.960 3.009 2.989 3.029 0.069 1 0 "[ . 1 . 2]" 1
254 1 15 CYS HB2 1 18 THR HA 3.640 . 3.640 2.931 2.666 3.515 . 0 0 "[ . 1 . 2]" 1
255 1 20 ILE HA 1 20 ILE HG12 4.040 . 4.040 2.726 2.563 3.190 . 0 0 "[ . 1 . 2]" 1
256 1 2 LYS HA 1 3 PRO HD2 2.620 . 2.620 2.261 2.067 2.629 0.009 14 0 "[ . 1 . 2]" 1
257 1 2 LYS HA 1 3 PRO HD3 2.870 . 2.870 2.209 1.891 2.340 . 0 0 "[ . 1 . 2]" 1
258 1 25 ARG HA 1 25 ARG HD2 3.860 . 3.860 2.646 2.504 2.769 . 0 0 "[ . 1 . 2]" 1
259 1 25 ARG HA 1 25 ARG HG3 4.200 . 4.200 3.776 3.749 3.808 . 0 0 "[ . 1 . 2]" 1
260 1 20 ILE HG12 1 27 ARG HD2 4.200 . 4.200 3.990 3.556 4.252 0.052 15 0 "[ . 1 . 2]" 1
261 1 27 ARG HA 1 27 ARG HG3 3.980 . 3.980 2.515 2.429 2.589 . 0 0 "[ . 1 . 2]" 1
262 1 27 ARG HB3 1 27 ARG HD3 3.760 . 3.760 2.459 2.352 2.560 . 0 0 "[ . 1 . 2]" 1
263 1 27 ARG HB3 1 27 ARG HD2 3.270 . 3.270 3.121 2.890 3.281 0.011 17 0 "[ . 1 . 2]" 1
264 1 9 SER HA 1 10 HYP HD1 2.800 . 2.800 2.585 2.348 3.118 0.318 2 0 "[ . 1 . 2]" 1
265 1 24 LYS HA 1 24 LYS HG3 3.980 . 3.980 3.300 2.520 3.970 . 0 0 "[ . 1 . 2]" 1
266 1 25 ARG HA 1 25 ARG HD3 4.790 . 4.790 2.201 2.106 2.349 . 0 0 "[ . 1 . 2]" 1
267 1 2 LYS HB3 1 15 CYS HA 4.070 . 4.070 3.737 3.501 4.108 0.038 17 0 "[ . 1 . 2]" 1
268 1 4 HYP HA 1 26 CYS HB2 3.390 . 3.390 2.267 2.084 2.608 . 0 0 "[ . 1 . 2]" 1
269 1 2 LYS QD 1 6 SER HB2 6.380 . 6.380 4.006 3.467 4.741 . 0 0 "[ . 1 . 2]" 1
270 1 2 LYS QD 1 6 SER HB3 6.380 . 6.380 3.545 2.980 4.171 . 0 0 "[ . 1 . 2]" 1
271 1 15 CYS HB3 1 26 CYS HB3 4.480 . 4.480 2.135 1.997 2.265 . 0 0 "[ . 1 . 2]" 1
272 1 4 HYP HA 1 26 CYS HB3 4.040 . 4.040 2.659 2.412 3.023 . 0 0 "[ . 1 . 2]" 1
273 1 5 GLY HA2 1 25 ARG HB3 4.540 . 4.540 2.793 2.456 3.098 . 0 0 "[ . 1 . 2]" 1
274 1 7 LYS HA 1 25 ARG HB2 4.910 . 4.910 4.975 4.918 5.043 0.133 7 0 "[ . 1 . 2]" 1
275 1 5 GLY HA3 1 25 ARG HB3 5.500 . 5.500 4.376 4.025 4.643 . 0 0 "[ . 1 . 2]" 1
276 1 2 LYS HB3 1 6 SER HB2 5.220 . 5.220 3.285 3.157 3.368 . 0 0 "[ . 1 . 2]" 1
277 1 2 LYS HB3 1 3 PRO HD2 5.500 . 5.500 2.760 2.461 3.270 . 0 0 "[ . 1 . 2]" 1
278 1 2 LYS HB2 1 3 PRO HD3 5.500 . 5.500 4.888 4.630 5.019 . 0 0 "[ . 1 . 2]" 1
279 1 2 LYS HB3 1 3 PRO HD3 4.760 . 4.760 3.946 3.703 4.168 . 0 0 "[ . 1 . 2]" 1
280 1 2 LYS HB2 1 6 SER HB2 4.970 . 4.970 4.917 4.678 5.026 0.056 19 0 "[ . 1 . 2]" 1
281 1 2 LYS HB2 1 15 CYS HA 5.130 . 5.130 2.153 1.923 2.785 . 0 0 "[ . 1 . 2]" 1
282 1 2 LYS HB2 1 3 PRO HD2 5.500 . 5.500 4.159 3.923 4.575 . 0 0 "[ . 1 . 2]" 1
283 1 20 ILE HA 1 20 ILE MD 4.320 . 4.320 3.628 2.110 3.968 . 0 0 "[ . 1 . 2]" 1
284 1 18 THR MG 1 27 ARG HD2 5.650 . 5.650 2.476 2.266 2.668 . 0 0 "[ . 1 . 2]" 1
285 1 18 THR MG 1 27 ARG HD3 6.050 . 6.050 2.557 2.053 3.349 . 0 0 "[ . 1 . 2]" 1
286 1 20 ILE MD 1 27 ARG HD2 5.870 . 5.870 4.077 2.295 4.848 . 0 0 "[ . 1 . 2]" 1
287 1 20 ILE MD 1 27 ARG HD3 5.900 . 5.900 5.003 3.644 5.706 . 0 0 "[ . 1 . 2]" 1
288 1 22 TYR HB2 1 23 THR MG 6.430 . 6.430 5.568 4.230 6.250 . 0 0 "[ . 1 . 2]" 1
289 1 22 TYR HB3 1 23 THR MG 5.650 . 5.650 4.155 2.654 4.862 . 0 0 "[ . 1 . 2]" 1
290 1 20 ILE HB 1 23 THR MG 6.520 . 6.520 3.936 2.153 5.102 . 0 0 "[ . 1 . 2]" 1
291 1 23 THR MG 1 25 ARG HD2 6.520 . 6.520 4.835 4.432 6.364 . 0 0 "[ . 1 . 2]" 1
292 1 17 THR HB 1 18 THR MG 6.520 . 6.520 3.103 2.644 4.817 . 0 0 "[ . 1 . 2]" 1
293 1 20 ILE MG 1 22 TYR HB2 5.930 . 5.930 3.139 2.598 3.616 . 0 0 "[ . 1 . 2]" 1
294 1 20 ILE MG 1 22 TYR HB3 5.930 . 5.930 2.354 2.034 2.949 . 0 0 "[ . 1 . 2]" 1
295 1 18 THR MG 1 27 ARG HG2 4.810 . 4.810 4.088 3.796 4.886 0.076 19 0 "[ . 1 . 2]" 1
296 1 18 THR MG 1 27 ARG HG3 4.660 . 4.660 3.892 3.641 4.381 . 0 0 "[ . 1 . 2]" 1
297 1 18 THR MG 1 20 ILE MD 7.540 . 7.540 4.230 2.345 5.098 . 0 0 "[ . 1 . 2]" 1
298 1 16 CYS HB2 1 17 THR MG 6.330 . 6.330 3.192 2.955 3.583 . 0 0 "[ . 1 . 2]" 1
299 1 17 THR MG 1 29 TYR HB2 6.520 . 6.520 4.750 4.183 5.405 . 0 0 "[ . 1 . 2]" 1
300 1 16 CYS HB3 1 17 THR MG 6.520 . 6.520 3.841 3.613 4.050 . 0 0 "[ . 1 . 2]" 1
301 1 17 THR MG 1 29 TYR HB3 6.520 . 6.520 4.583 3.712 5.286 . 0 0 "[ . 1 . 2]" 1
302 1 20 ILE MG 1 23 THR MG 6.580 . 6.580 3.624 2.163 4.786 . 0 0 "[ . 1 . 2]" 1
303 1 18 THR MG 1 20 ILE MG 7.540 . 7.540 4.889 4.513 5.309 . 0 0 "[ . 1 . 2]" 1
304 1 2 LYS H 1 2 LYS QG 2.940 . 2.940 2.457 2.173 2.815 . 0 0 "[ . 1 . 2]" 1
305 1 2 LYS HA 1 2 LYS QG 3.710 . 3.710 2.787 2.266 3.098 . 0 0 "[ . 1 . 2]" 1
306 1 2 LYS QG 1 6 SER HB2 4.940 . 4.940 4.744 4.314 4.996 0.056 5 0 "[ . 1 . 2]" 1
307 1 2 LYS QG 1 6 SER HB3 5.080 . 5.080 3.948 3.731 4.123 . 0 0 "[ . 1 . 2]" 1
308 1 9 SER H 1 9 SER QB 2.740 . 2.740 2.501 2.210 2.821 0.081 1 0 "[ . 1 . 2]" 1
309 1 9 SER QB 1 12 MET H 3.560 . 3.560 3.053 2.493 3.574 0.014 15 0 "[ . 1 . 2]" 1
310 1 24 LYS H 1 24 LYS QD 3.970 . 3.970 2.793 2.259 4.111 0.141 11 0 "[ . 1 . 2]" 1
311 1 24 LYS HA 1 24 LYS QD 4.470 . 4.470 2.737 2.055 4.016 . 0 0 "[ . 1 . 2]" 1
312 1 28 LYS H 1 28 LYS QB 3.120 . 3.120 2.532 2.359 3.014 . 0 0 "[ . 1 . 2]" 1
313 1 28 LYS QB 1 30 TYR H 3.660 . 3.660 2.970 2.579 3.327 . 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 6
_Distance_constraint_stats_list.Viol_count 44
_Distance_constraint_stats_list.Viol_total 35.478
_Distance_constraint_stats_list.Viol_max 0.091
_Distance_constraint_stats_list.Viol_rms 0.0241
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0148
_Distance_constraint_stats_list.Viol_average_violations_only 0.0403
_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 SER 1.019 0.091 9 0 "[ . 1 . 2]"
1 7 LYS 1.019 0.091 9 0 "[ . 1 . 2]"
1 17 THR 0.695 0.071 15 0 "[ . 1 . 2]"
1 18 THR 0.060 0.031 1 0 "[ . 1 . 2]"
1 27 ARG 0.755 0.071 15 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 HG 1 7 LYS O 1.900 . 2.000 2.050 2.012 2.091 0.091 9 0 "[ . 1 . 2]" 2
2 1 6 SER OG 1 7 LYS O 2.400 . 3.000 2.964 2.894 3.011 0.011 7 0 "[ . 1 . 2]" 2
3 1 17 THR HG1 1 27 ARG O 1.900 . 2.000 1.774 1.729 1.878 0.071 15 0 "[ . 1 . 2]" 2
4 1 17 THR OG1 1 27 ARG O 2.400 . 3.000 2.703 2.657 2.783 . 0 0 "[ . 1 . 2]" 2
5 1 18 THR O 1 27 ARG H 1.900 . 2.000 1.860 1.769 1.948 0.031 1 0 "[ . 1 . 2]" 2
6 1 18 THR O 1 27 ARG N 2.400 . 3.000 2.837 2.748 2.928 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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