NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
408344 |
1ywj   |
6558 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ywj
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 532
_Distance_constraint_stats_list.Viol_count 656
_Distance_constraint_stats_list.Viol_total 1012.284
_Distance_constraint_stats_list.Viol_max 0.920
_Distance_constraint_stats_list.Viol_rms 0.0450
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0085
_Distance_constraint_stats_list.Viol_average_violations_only 0.1029
_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 12 SER 4.198 0.630 12 4 "[ * . 1*+ -]"
1 13 MET 1.711 0.342 12 0 "[ . 1 .]"
1 14 TRP 6.685 0.575 11 1 "[ . 1+ .]"
1 15 THR 1.600 0.087 2 0 "[ . 1 .]"
1 16 GLU 0.521 0.175 13 0 "[ . 1 .]"
1 17 HIS 0.906 0.084 13 0 "[ . 1 .]"
1 18 LYS 2.393 0.177 9 0 "[ . 1 .]"
1 19 SER 2.730 0.335 12 0 "[ . 1 .]"
1 20 PRO 1.392 0.085 12 0 "[ . 1 .]"
1 21 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 22 GLY 2.249 0.151 12 0 "[ . 1 .]"
1 23 ARG 3.139 0.209 12 0 "[ . 1 .]"
1 24 THR 1.079 0.094 12 0 "[ . 1 .]"
1 25 TYR 5.121 0.555 14 1 "[ . 1 +.]"
1 26 TYR 1.174 0.463 15 0 "[ . 1 .]"
1 27 TYR 1.235 0.463 15 0 "[ . 1 .]"
1 28 ASN 7.820 0.575 11 1 "[ . 1+ .]"
1 29 THR 0.373 0.071 8 0 "[ . 1 .]"
1 30 GLU 4.216 0.266 11 0 "[ . 1 .]"
1 31 THR 3.796 0.450 2 0 "[ . 1 .]"
1 32 LYS 10.945 0.920 1 4 "[+ *. - 1 * .]"
1 33 GLN 9.957 0.424 12 0 "[ . 1 .]"
1 34 SER 7.859 0.555 14 1 "[ . 1 +.]"
1 35 THR 1.142 0.163 6 0 "[ . 1 .]"
1 36 TRP 3.313 0.220 6 0 "[ . 1 .]"
1 37 GLU 3.112 0.343 11 0 "[ . 1 .]"
1 38 LYS 11.497 0.667 12 3 "[ * 1 + -]"
1 39 PRO 3.472 0.388 13 0 "[ . 1 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 31 THR HB 1 31 THR MG 2.000 . 2.500 2.132 2.128 2.136 . 0 0 "[ . 1 .]" 1
2 1 38 LYS HB2 1 38 LYS QG 2.000 . 2.500 2.348 2.113 2.419 . 0 0 "[ . 1 .]" 1
3 1 25 TYR HA 1 25 TYR HB3 2.100 . 2.600 2.500 2.423 2.561 . 0 0 "[ . 1 .]" 1
4 1 21 ASP HA 1 21 ASP QB 2.400 . 3.100 2.396 2.351 2.440 . 0 0 "[ . 1 .]" 1
5 1 16 GLU HA 1 16 GLU HB3 2.500 . 3.100 2.665 2.510 3.023 . 0 0 "[ . 1 .]" 1
6 1 28 ASN HB3 1 33 GLN HB2 2.400 . 3.100 3.325 2.708 3.524 0.424 12 0 "[ . 1 .]" 1
7 1 35 THR HA 1 35 THR HB 2.300 . 2.800 2.445 2.390 2.524 . 0 0 "[ . 1 .]" 1
8 1 23 ARG QD 1 23 ARG QG 2.200 . 2.800 1.992 1.962 2.014 . 0 0 "[ . 1 .]" 1
9 1 32 LYS QB 1 32 LYS HG3 2.200 . 2.800 2.337 2.217 2.385 . 0 0 "[ . 1 .]" 1
10 1 29 THR HA 1 29 THR HB 2.400 . 3.100 2.526 2.454 3.000 . 0 0 "[ . 1 .]" 1
11 1 24 THR HB 1 24 THR MG 2.300 . 2.900 2.134 2.131 2.137 . 0 0 "[ . 1 .]" 1
12 1 32 LYS HA 1 32 LYS QB 2.600 . 3.400 2.352 2.337 2.370 . 0 0 "[ . 1 .]" 1
13 1 39 PRO HA 1 39 PRO HB3 2.500 . 3.300 2.255 2.250 2.276 . 0 0 "[ . 1 .]" 1
14 1 15 THR HB 1 15 THR MG 2.400 . 3.100 2.133 2.131 2.135 . 0 0 "[ . 1 .]" 1
15 1 29 THR HB 1 29 THR MG 2.400 . 3.100 2.134 2.133 2.135 . 0 0 "[ . 1 .]" 1
16 1 15 THR HA 1 15 THR HB 2.400 . 3.100 2.537 2.463 3.020 . 0 0 "[ . 1 .]" 1
17 1 38 LYS HA 1 39 PRO HD3 2.000 . 2.500 1.933 1.911 1.962 . 0 0 "[ . 1 .]" 1
18 1 18 LYS HA 1 18 LYS HB3 2.200 . 2.800 2.461 2.413 2.538 . 0 0 "[ . 1 .]" 1
19 1 25 TYR HB3 1 25 TYR QD 2.300 . 3.000 2.510 2.287 2.757 . 0 0 "[ . 1 .]" 1
20 1 17 HIS HA 1 17 HIS HB3 2.300 . 2.700 2.438 2.365 2.489 . 0 0 "[ . 1 .]" 1
21 1 33 GLN HB2 1 33 GLN HG3 2.200 . 2.800 2.817 2.226 3.011 0.211 6 0 "[ . 1 .]" 1
22 1 27 TYR HA 1 27 TYR HB3 2.500 . 3.300 3.008 2.983 3.026 . 0 0 "[ . 1 .]" 1
23 1 31 THR HA 1 31 THR MG 2.500 . 3.300 2.603 2.354 3.201 . 0 0 "[ . 1 .]" 1
24 1 14 TRP HZ3 1 35 THR MG 2.800 . 3.800 2.640 2.324 2.839 . 0 0 "[ . 1 .]" 1
25 1 35 THR HB 1 35 THR MG 2.400 . 3.100 2.133 2.127 2.135 . 0 0 "[ . 1 .]" 1
26 1 24 THR HA 1 24 THR MG 2.800 . 3.800 3.210 3.198 3.217 . 0 0 "[ . 1 .]" 1
27 1 38 LYS HA 1 39 PRO HD2 2.400 . 3.100 2.706 2.662 2.754 . 0 0 "[ . 1 .]" 1
28 1 14 TRP HA 1 28 ASN HA 2.000 . 2.500 2.059 1.866 2.210 . 0 0 "[ . 1 .]" 1
29 1 18 LYS HA 1 24 THR HA 2.100 . 2.600 2.088 1.787 2.295 . 0 0 "[ . 1 .]" 1
30 1 23 ARG HB3 1 23 ARG QD 2.800 . 3.800 2.519 2.325 2.827 . 0 0 "[ . 1 .]" 1
31 1 12 SER HA 1 12 SER HB3 2.800 . 3.800 2.658 2.471 3.026 . 0 0 "[ . 1 .]" 1
32 1 14 TRP HA 1 14 TRP HB2 2.700 . 3.600 3.020 3.016 3.025 . 0 0 "[ . 1 .]" 1
33 1 29 THR HA 1 29 THR MG 2.700 . 3.600 2.310 2.233 2.353 . 0 0 "[ . 1 .]" 1
34 1 38 LYS HD3 1 38 LYS QG 2.600 . 3.400 2.310 2.172 2.406 . 0 0 "[ . 1 .]" 1
35 1 26 TYR QB 1 28 ASN HA 3.400 . 6.000 5.073 4.913 5.169 . 0 0 "[ . 1 .]" 1
36 1 27 TYR HA 1 34 SER HA 1.800 . 2.200 1.846 1.747 2.123 . 0 0 "[ . 1 .]" 1
37 1 16 GLU HA 1 26 TYR HA 2.300 . 3.000 2.490 2.065 2.861 . 0 0 "[ . 1 .]" 1
38 1 27 TYR HA 1 27 TYR QD 2.300 . 3.000 2.610 2.406 2.791 . 0 0 "[ . 1 .]" 1
39 1 23 ARG HA 1 23 ARG HG3 3.100 . 4.300 3.937 3.852 4.056 . 0 0 "[ . 1 .]" 1
40 1 36 TRP HA 1 36 TRP HE3 3.000 . 4.100 3.436 3.278 3.657 . 0 0 "[ . 1 .]" 1
41 1 36 TRP HA 1 36 TRP HB3 2.300 . 3.000 2.294 2.249 2.358 . 0 0 "[ . 1 .]" 1
42 1 38 LYS HA 1 38 LYS HB2 2.700 . 3.300 2.767 2.630 2.939 . 0 0 "[ . 1 .]" 1
43 1 32 LYS HA 1 32 LYS HG3 2.800 . 3.800 3.183 3.078 3.441 . 0 0 "[ . 1 .]" 1
44 1 15 THR HA 1 15 THR MG 2.700 . 3.600 2.378 2.296 3.211 . 0 0 "[ . 1 .]" 1
45 1 16 GLU QG 1 24 THR MG 2.500 . 3.300 2.873 2.153 3.267 . 0 0 "[ . 1 .]" 1
46 1 26 TYR HA 1 26 TYR QB 2.300 . 3.000 2.326 2.215 2.392 . 0 0 "[ . 1 .]" 1
47 1 26 TYR HA 1 26 TYR QD 2.600 . 3.500 2.990 2.436 3.304 . 0 0 "[ . 1 .]" 1
48 1 16 GLU HA 1 17 HIS HB3 3.500 . 6.000 5.675 5.579 5.773 . 0 0 "[ . 1 .]" 1
49 1 23 ARG HB3 1 36 TRP HZ3 3.500 . 5.000 4.682 4.258 5.107 0.107 8 0 "[ . 1 .]" 1
50 1 13 MET HB3 1 13 MET HG2 3.100 . 4.300 2.227 2.161 2.483 . 0 0 "[ . 1 .]" 1
51 1 28 ASN HA 1 28 ASN HB2 2.400 . 3.100 2.612 2.571 2.651 . 0 0 "[ . 1 .]" 1
52 1 27 TYR QD 1 34 SER HA 3.100 . 4.300 3.238 2.984 3.562 . 0 0 "[ . 1 .]" 1
53 1 13 MET HB2 1 13 MET HG2 2.500 . 3.300 3.002 2.994 3.007 . 0 0 "[ . 1 .]" 1
54 1 25 TYR HB3 1 36 TRP HA 3.300 . 4.700 4.666 4.455 4.920 0.220 6 0 "[ . 1 .]" 1
55 1 16 GLU HA 1 16 GLU QG 2.800 . 3.800 3.161 2.460 3.485 . 0 0 "[ . 1 .]" 1
56 1 16 GLU QG 1 26 TYR QE 2.800 . 6.000 3.624 2.989 4.287 . 0 0 "[ . 1 .]" 1
57 1 33 GLN HA 1 33 GLN HB3 2.900 . 4.000 3.007 2.908 3.018 . 0 0 "[ . 1 .]" 1
58 1 27 TYR QD 1 29 THR MG 2.800 . 3.800 2.937 2.229 3.785 . 0 0 "[ . 1 .]" 1
59 1 27 TYR QE 1 29 THR MG 3.000 . 4.100 2.402 2.078 2.620 . 0 0 "[ . 1 .]" 1
60 1 27 TYR QE 1 32 LYS HA 2.800 . 3.800 2.567 2.165 3.830 0.030 15 0 "[ . 1 .]" 1
61 1 35 THR HB 1 37 GLU HG2 4.600 . 6.000 5.540 4.369 6.035 0.035 10 0 "[ . 1 .]" 1
62 1 39 PRO HD2 1 39 PRO HG3 3.000 . 4.100 2.981 2.931 2.996 . 0 0 "[ . 1 .]" 1
63 1 14 TRP HA 1 14 TRP HD1 3.100 . 4.300 3.398 3.356 3.441 . 0 0 "[ . 1 .]" 1
64 1 38 LYS HA 1 38 LYS QG 3.200 . 4.500 3.140 2.854 3.400 . 0 0 "[ . 1 .]" 1
65 1 24 THR HA 1 24 THR HB 2.700 . 3.600 2.418 2.377 2.460 . 0 0 "[ . 1 .]" 1
66 1 25 TYR HB3 1 36 TRP HE3 3.000 . 4.100 3.111 2.735 3.397 . 0 0 "[ . 1 .]" 1
67 1 17 HIS HB2 1 17 HIS HD2 2.900 . 3.800 2.764 2.688 2.823 . 0 0 "[ . 1 .]" 1
68 1 32 LYS HD3 1 32 LYS HE3 2.900 . 3.100 2.831 2.451 3.019 . 0 0 "[ . 1 .]" 1
69 1 18 LYS HA 1 18 LYS QG 2.600 . 3.500 2.387 2.268 2.975 . 0 0 "[ . 1 .]" 1
70 1 33 GLN HG3 1 35 THR HB 3.300 . 6.000 4.407 3.887 5.925 . 0 0 "[ . 1 .]" 1
71 1 35 THR HA 1 35 THR MG 3.400 . 4.800 3.206 3.198 3.210 . 0 0 "[ . 1 .]" 1
72 1 14 TRP HE3 1 26 TYR QB . . 2.800 2.057 1.885 2.214 0.015 13 0 "[ . 1 .]" 1
73 1 13 MET HA 1 29 THR HB 3.900 . 5.800 5.609 4.256 5.836 0.036 2 0 "[ . 1 .]" 1
74 1 28 ASN HA 1 28 ASN HB3 2.900 . 3.100 3.012 2.994 3.025 . 0 0 "[ . 1 .]" 1
75 1 38 LYS HA 1 38 LYS HB3 2.800 . 3.800 2.253 2.230 2.302 . 0 0 "[ . 1 .]" 1
76 1 22 GLY HA2 1 23 ARG HG2 3.700 . 5.400 4.388 4.085 4.602 . 0 0 "[ . 1 .]" 1
77 1 18 LYS HA 1 18 LYS QD 4.000 . 6.000 3.700 1.988 4.174 0.012 12 0 "[ . 1 .]" 1
78 1 39 PRO HB3 1 39 PRO HG2 2.900 . 3.900 2.775 2.740 2.888 . 0 0 "[ . 1 .]" 1
79 1 18 LYS HA 1 24 THR MG 4.300 . 6.000 4.245 3.994 4.488 . 0 0 "[ . 1 .]" 1
80 1 39 PRO HB3 1 39 PRO HD2 3.900 . 5.600 3.911 3.884 3.946 . 0 0 "[ . 1 .]" 1
81 1 13 MET HA 1 13 MET HG3 3.200 . 4.500 3.024 2.899 3.364 . 0 0 "[ . 1 .]" 1
82 1 36 TRP HB3 1 36 TRP HE3 2.900 . 4.000 2.532 2.490 2.573 . 0 0 "[ . 1 .]" 1
83 1 32 LYS HA 1 32 LYS HD3 3.500 . 5.100 4.449 3.930 4.854 . 0 0 "[ . 1 .]" 1
84 1 17 HIS HB3 1 25 TYR QE 4.600 . 6.000 4.320 3.496 5.613 . 0 0 "[ . 1 .]" 1
85 1 26 TYR QD 1 36 TRP HA 3.000 . 4.200 2.565 2.139 2.927 . 0 0 "[ . 1 .]" 1
86 1 39 PRO HD3 1 39 PRO HG3 2.800 . 3.800 2.303 2.269 2.319 . 0 0 "[ . 1 .]" 1
87 1 14 TRP HH2 1 28 ASN HB2 3.300 . 4.600 3.115 2.963 3.417 . 0 0 "[ . 1 .]" 1
88 1 18 LYS QG 1 24 THR HA 4.100 . 6.000 3.883 3.517 4.172 . 0 0 "[ . 1 .]" 1
89 1 26 TYR QD 1 39 PRO HD3 3.400 . 4.900 4.023 3.420 4.416 . 0 0 "[ . 1 .]" 1
90 1 26 TYR QD 1 39 PRO HD2 2.800 . 6.000 4.874 4.559 5.140 . 0 0 "[ . 1 .]" 1
91 1 27 TYR HA 1 32 LYS HA 4.000 . 6.000 5.354 5.214 5.533 . 0 0 "[ . 1 .]" 1
92 1 27 TYR QE 1 32 LYS QB 4.600 . 6.000 3.123 2.822 4.229 . 0 0 "[ . 1 .]" 1
93 1 18 LYS QE 1 18 LYS QG . . 3.400 2.329 2.137 2.603 . 0 0 "[ . 1 .]" 1
94 1 23 ARG HB3 1 36 TRP HE3 4.500 . 6.000 5.062 4.858 5.294 . 0 0 "[ . 1 .]" 1
95 1 14 TRP HD1 1 28 ASN HA 3.800 . 5.600 3.782 3.565 3.983 . 0 0 "[ . 1 .]" 1
96 1 22 GLY HA3 1 23 ARG HG2 4.000 . 6.000 4.391 4.104 4.997 . 0 0 "[ . 1 .]" 1
97 1 14 TRP HB2 1 26 TYR QD 3.900 . 5.800 3.435 2.863 4.283 . 0 0 "[ . 1 .]" 1
98 1 30 GLU HG2 1 31 THR MG 4.600 . 6.000 5.589 4.597 6.067 0.067 9 0 "[ . 1 .]" 1
99 1 30 GLU HA 1 30 GLU HG3 3.800 . 5.600 3.070 2.433 3.700 . 0 0 "[ . 1 .]" 1
100 1 18 LYS HA 1 25 TYR QD 4.900 . 6.000 4.803 4.353 5.572 . 0 0 "[ . 1 .]" 1
101 1 26 TYR QE 1 39 PRO HB2 4.400 . 6.000 5.613 5.158 5.973 . 0 0 "[ . 1 .]" 1
102 1 19 SER HB3 1 36 TRP HZ2 4.600 . 6.000 3.936 2.650 5.470 . 0 0 "[ . 1 .]" 1
103 1 14 TRP HH2 1 28 ASN HB3 4.400 . 6.000 4.273 4.141 4.425 . 0 0 "[ . 1 .]" 1
104 1 25 TYR HA 1 36 TRP HE3 3.300 . 4.700 2.344 2.111 2.469 . 0 0 "[ . 1 .]" 1
105 1 14 TRP HE3 1 27 TYR HA 3.800 . 5.600 3.893 3.617 4.343 . 0 0 "[ . 1 .]" 1
106 1 27 TYR QE 1 32 LYS HG3 4.700 . 6.000 4.987 4.651 5.826 . 0 0 "[ . 1 .]" 1
107 1 28 ASN HB2 1 33 GLN HB2 4.700 . 6.000 3.834 3.199 4.087 . 0 0 "[ . 1 .]" 1
108 1 16 GLU QG 1 24 THR HA 4.300 . 6.000 5.128 4.362 5.614 . 0 0 "[ . 1 .]" 1
109 1 30 GLU HG3 1 31 THR MG 4.600 . 6.000 5.336 4.666 6.030 0.030 2 0 "[ . 1 .]" 1
110 1 23 ARG QD 1 36 TRP HE3 4.200 . 6.000 4.369 3.619 5.063 . 0 0 "[ . 1 .]" 1
111 1 14 TRP HA 1 15 THR MG 4.500 . 6.000 3.888 3.590 5.375 . 0 0 "[ . 1 .]" 1
112 1 25 TYR HB3 1 36 TRP HD1 4.100 . 6.000 4.027 3.603 4.514 . 0 0 "[ . 1 .]" 1
113 1 19 SER HB3 1 20 PRO HB2 5.100 . 6.000 4.495 3.713 6.026 0.026 4 0 "[ . 1 .]" 1
114 1 13 MET HB3 1 14 TRP HD1 4.900 . 6.000 4.181 3.964 4.649 . 0 0 "[ . 1 .]" 1
115 1 14 TRP HE3 1 39 PRO HG3 4.200 . 6.000 4.028 3.698 4.208 . 0 0 "[ . 1 .]" 1
116 1 39 PRO HA 1 39 PRO HD3 4.300 . 6.000 3.962 3.942 4.001 . 0 0 "[ . 1 .]" 1
117 1 37 GLU HG2 1 38 LYS QG 4.000 . 6.000 5.004 4.251 5.982 . 0 0 "[ . 1 .]" 1
118 1 14 TRP HE3 1 28 ASN HB3 4.800 . 6.000 4.879 4.726 5.087 . 0 0 "[ . 1 .]" 1
119 1 14 TRP HB3 1 26 TYR QD 4.400 . 6.000 3.298 2.841 4.029 . 0 0 "[ . 1 .]" 1
120 1 16 GLU QG 1 26 TYR HA 4.500 . 6.000 4.804 4.263 5.392 . 0 0 "[ . 1 .]" 1
121 1 34 SER HA 1 35 THR MG 4.700 . 6.000 3.810 3.676 3.982 . 0 0 "[ . 1 .]" 1
122 1 18 LYS QD 1 24 THR HA 6.000 . 6.000 5.185 2.622 5.604 . 0 0 "[ . 1 .]" 1
123 1 23 ARG QD 1 36 TRP HZ2 4.300 . 6.000 4.304 3.807 4.705 . 0 0 "[ . 1 .]" 1
124 1 14 TRP HA 1 29 THR MG 4.900 . 6.000 4.143 3.531 5.876 . 0 0 "[ . 1 .]" 1
125 1 26 TYR QD 1 39 PRO HG3 3.600 . 5.200 3.104 2.915 3.258 . 0 0 "[ . 1 .]" 1
126 1 13 MET HA 1 13 MET ME 5.600 . 6.000 4.073 3.945 4.396 . 0 0 "[ . 1 .]" 1
127 1 14 TRP HD1 1 39 PRO HG2 3.500 . 5.000 4.529 4.347 4.640 . 0 0 "[ . 1 .]" 1
128 1 15 THR MG 1 17 HIS HE1 5.100 . 6.000 4.751 3.231 5.263 . 0 0 "[ . 1 .]" 1
129 1 38 LYS HA 1 39 PRO HG2 6.000 . 6.000 4.489 4.466 4.521 . 0 0 "[ . 1 .]" 1
130 1 16 GLU QG 1 24 THR HB 5.400 . 6.000 3.947 3.334 4.425 . 0 0 "[ . 1 .]" 1
131 1 26 TYR QB 1 39 PRO HG2 6.000 . 6.000 3.631 3.203 3.857 . 0 0 "[ . 1 .]" 1
132 1 28 ASN HA 1 29 THR MG 5.700 . 6.000 3.995 3.758 5.418 . 0 0 "[ . 1 .]" 1
133 1 28 ASN HB3 1 31 THR MG 5.300 . 6.000 3.078 1.797 3.647 0.003 10 0 "[ . 1 .]" 1
134 1 15 THR HB 1 17 HIS HE1 5.700 . 6.000 4.466 3.612 6.008 0.008 5 0 "[ . 1 .]" 1
135 1 15 THR HB 1 27 TYR HB3 4.700 . 6.000 4.296 3.342 4.713 . 0 0 "[ . 1 .]" 1
136 1 36 TRP HB3 1 37 GLU HA 5.700 . 6.000 4.972 4.764 5.189 . 0 0 "[ . 1 .]" 1
137 1 31 THR HB 1 33 GLN HB2 5.400 . 6.000 3.672 2.789 5.020 . 0 0 "[ . 1 .]" 1
138 1 38 LYS HA 1 39 PRO HG3 6.000 . 6.000 4.106 4.070 4.158 . 0 0 "[ . 1 .]" 1
139 1 27 TYR QD 1 32 LYS HA 5.900 . 6.000 3.769 3.329 4.690 . 0 0 "[ . 1 .]" 1
140 1 14 TRP HH2 1 33 GLN HB3 5.800 . 6.000 2.962 2.565 3.203 . 0 0 "[ . 1 .]" 1
141 1 15 THR MG 1 17 HIS HD2 6.000 . 6.000 4.077 2.019 5.367 . 0 0 "[ . 1 .]" 1
142 1 14 TRP HH2 1 28 ASN HB2 6.000 . 6.000 3.740 3.563 4.140 . 0 0 "[ . 1 .]" 1
143 1 14 TRP HD1 1 39 PRO HB3 5.000 . 6.000 3.962 3.540 4.644 . 0 0 "[ . 1 .]" 1
144 1 23 ARG HG3 1 36 TRP HD1 5.000 . 6.000 6.008 5.628 6.170 0.170 14 0 "[ . 1 .]" 1
145 1 14 TRP HZ2 1 39 PRO HA 5.100 . 6.000 4.186 3.734 4.459 . 0 0 "[ . 1 .]" 1
146 1 23 ARG HG3 1 36 TRP HZ2 4.900 . 6.000 3.845 3.651 4.242 . 0 0 "[ . 1 .]" 1
147 1 35 THR HA 1 36 TRP HD1 6.000 . 6.000 4.333 3.957 4.801 . 0 0 "[ . 1 .]" 1
148 1 15 THR MG 1 27 TYR HB3 4.800 . 6.000 4.230 1.887 4.978 0.013 5 0 "[ . 1 .]" 1
149 1 14 TRP HD1 1 39 PRO HA 5.200 . 6.000 5.483 5.079 5.875 . 0 0 "[ . 1 .]" 1
150 1 16 GLU HA 1 17 HIS HD2 4.600 . 6.000 4.006 3.437 4.742 . 0 0 "[ . 1 .]" 1
151 1 15 THR HB 1 17 HIS HD2 4.600 . 6.000 2.999 2.174 4.297 . 0 0 "[ . 1 .]" 1
152 1 14 TRP HZ2 1 28 ASN HB2 4.300 . 6.000 4.043 3.650 4.423 . 0 0 "[ . 1 .]" 1
153 1 25 TYR HA 1 26 TYR QE 4.400 . 6.000 4.328 3.935 5.054 . 0 0 "[ . 1 .]" 1
154 1 14 TRP HH2 1 33 GLN HB2 5.200 . 6.000 4.034 3.671 4.541 . 0 0 "[ . 1 .]" 1
155 1 14 TRP HE3 1 28 ASN HB2 3.600 . 5.200 3.265 3.102 3.483 . 0 0 "[ . 1 .]" 1
156 1 14 TRP HE3 1 35 THR MG 5.000 . 6.000 4.273 4.032 4.445 . 0 0 "[ . 1 .]" 1
157 1 21 ASP QB 1 36 TRP HZ2 3.700 . 4.300 3.738 3.220 4.060 . 0 0 "[ . 1 .]" 1
158 1 14 TRP HZ2 1 35 THR MG 5.300 . 6.000 5.735 5.398 5.993 . 0 0 "[ . 1 .]" 1
159 1 16 GLU HB3 1 26 TYR QD 4.300 . 6.000 2.951 1.725 4.749 0.175 13 0 "[ . 1 .]" 1
160 1 26 TYR QE 1 37 GLU HA 3.700 . 5.400 4.690 3.751 5.418 0.018 15 0 "[ . 1 .]" 1
161 1 27 TYR HB3 1 27 TYR QE 4.700 . 6.000 4.389 4.385 4.399 . 0 0 "[ . 1 .]" 1
162 1 25 TYR QE 1 27 TYR HB3 4.000 . 6.000 3.436 2.469 5.186 . 0 0 "[ . 1 .]" 1
163 1 14 TRP HE3 1 28 ASN HA 3.800 . 5.600 3.989 3.716 4.224 . 0 0 "[ . 1 .]" 1
164 1 18 LYS HB3 1 24 THR HA 4.800 . 6.000 4.502 4.234 4.707 . 0 0 "[ . 1 .]" 1
165 1 19 SER HB3 1 36 TRP HH2 3.700 . 5.400 2.432 1.909 3.682 0.091 13 0 "[ . 1 .]" 1
166 1 27 TYR QE 1 29 THR HB 3.900 . 5.800 4.251 3.647 4.959 . 0 0 "[ . 1 .]" 1
167 1 27 TYR QD 1 29 THR HA 3.300 . 6.000 3.951 3.266 4.306 . 0 0 "[ . 1 .]" 1
168 1 26 TYR QE 1 38 LYS HA 3.600 . 5.200 4.659 4.110 5.229 0.029 15 0 "[ . 1 .]" 1
169 1 25 TYR HA 1 26 TYR QD 3.200 . 6.000 3.473 2.854 4.170 . 0 0 "[ . 1 .]" 1
170 1 14 TRP HH2 1 35 THR MG 4.200 . 6.000 3.800 3.476 4.094 . 0 0 "[ . 1 .]" 1
171 1 17 HIS HD2 1 27 TYR HB3 2.900 . 3.900 3.911 3.762 3.949 0.049 13 0 "[ . 1 .]" 1
172 1 14 TRP HA 1 14 TRP HE3 3.100 . 4.300 3.740 3.600 3.825 . 0 0 "[ . 1 .]" 1
173 1 14 TRP HB2 1 14 TRP HE3 3.500 . 5.000 3.867 3.838 3.904 . 0 0 "[ . 1 .]" 1
174 1 26 TYR QB 1 26 TYR QD 2.300 . 3.000 2.139 2.135 2.142 . 0 0 "[ . 1 .]" 1
175 1 30 GLU H 1 30 GLU QB 2.000 . 2.200 2.191 2.147 2.253 0.053 10 0 "[ . 1 .]" 1
176 1 28 ASN HA 1 29 THR H 1.900 . 2.400 2.166 2.133 2.194 . 0 0 "[ . 1 .]" 1
177 1 24 THR HA 1 25 TYR H 1.900 . 2.300 2.145 2.101 2.179 . 0 0 "[ . 1 .]" 1
178 1 37 GLU HA 1 38 LYS H 2.100 . 2.700 2.379 2.250 2.437 . 0 0 "[ . 1 .]" 1
179 1 32 LYS H 1 32 LYS HA 2.100 . 2.600 2.285 2.277 2.309 . 0 0 "[ . 1 .]" 1
180 1 23 ARG HA 1 24 THR H 2.300 . 2.900 2.474 2.431 2.528 . 0 0 "[ . 1 .]" 1
181 1 28 ASN HD21 1 30 GLU H 2.200 . 2.800 2.039 1.579 2.319 0.021 10 0 "[ . 1 .]" 1
182 1 17 HIS HA 1 18 LYS H 2.200 . 2.800 2.280 2.177 2.415 . 0 0 "[ . 1 .]" 1
183 1 15 THR HA 1 16 GLU H 2.300 . 2.900 2.193 2.168 2.229 . 0 0 "[ . 1 .]" 1
184 1 25 TYR HB3 1 26 TYR H 3.300 . 4.600 3.873 3.638 4.072 . 0 0 "[ . 1 .]" 1
185 1 27 TYR HA 1 28 ASN H 2.000 . 2.500 2.142 2.119 2.179 . 0 0 "[ . 1 .]" 1
186 1 23 ARG H 1 23 ARG HB3 2.900 . 3.900 3.585 3.489 3.694 . 0 0 "[ . 1 .]" 1
187 1 30 GLU QB 1 31 THR H 2.300 . 2.900 2.303 1.629 2.825 0.071 9 0 "[ . 1 .]" 1
188 1 14 TRP HA 1 15 THR H 2.300 . 2.900 2.154 2.134 2.214 . 0 0 "[ . 1 .]" 1
189 1 22 GLY H 1 22 GLY HA2 2.500 . 3.300 2.294 2.287 2.303 . 0 0 "[ . 1 .]" 1
190 1 26 TYR H 1 27 TYR HB3 3.500 . 6.000 6.047 5.933 6.463 0.463 15 0 "[ . 1 .]" 1
191 1 37 GLU H 1 37 GLU HA 2.400 . 2.900 2.844 2.836 2.853 . 0 0 "[ . 1 .]" 1
192 1 24 THR H 1 24 THR HB 2.600 . 3.400 2.979 2.891 3.078 . 0 0 "[ . 1 .]" 1
193 1 18 LYS H 1 18 LYS HB3 3.300 . 4.700 3.585 3.574 3.611 . 0 0 "[ . 1 .]" 1
194 1 28 ASN HB3 1 33 GLN H 1.700 . 2.200 1.699 1.492 1.908 . 0 0 "[ . 1 .]" 1
195 1 30 GLU H 1 31 THR H 2.500 . 3.300 2.715 2.461 3.012 . 0 0 "[ . 1 .]" 1
196 1 34 SER HA 1 35 THR H 2.200 . 2.800 2.184 2.149 2.205 . 0 0 "[ . 1 .]" 1
197 1 25 TYR HA 1 26 TYR H 2.400 . 3.100 2.325 2.245 2.390 . 0 0 "[ . 1 .]" 1
198 1 26 TYR H 1 26 TYR QD 2.400 . 6.000 2.491 1.987 3.162 . 0 0 "[ . 1 .]" 1
199 1 35 THR HA 1 36 TRP H 2.700 . 3.600 2.490 2.455 2.511 . 0 0 "[ . 1 .]" 1
200 1 29 THR H 1 29 THR MG 2.700 . 3.600 2.322 2.069 3.671 0.071 8 0 "[ . 1 .]" 1
201 1 21 ASP H 1 22 GLY H 2.700 . 3.600 2.657 2.528 3.085 . 0 0 "[ . 1 .]" 1
202 1 31 THR H 1 31 THR MG 3.600 . 5.200 3.337 2.012 3.801 . 0 0 "[ . 1 .]" 1
203 1 36 TRP H 1 37 GLU H 3.200 . 4.500 4.176 4.146 4.202 . 0 0 "[ . 1 .]" 1
204 1 28 ASN H 1 28 ASN HB3 2.700 . 2.800 2.748 2.677 2.806 0.006 6 0 "[ . 1 .]" 1
205 1 23 ARG H 1 23 ARG HA 2.800 . 3.800 2.907 2.880 2.927 . 0 0 "[ . 1 .]" 1
206 1 23 ARG H 1 23 ARG QG 2.700 . 3.600 2.238 2.104 2.339 . 0 0 "[ . 1 .]" 1
207 1 33 GLN HB3 1 34 SER H 3.500 . 5.000 4.327 4.039 4.383 . 0 0 "[ . 1 .]" 1
208 1 24 THR MG 1 25 TYR H 3.500 . 5.000 3.991 3.905 4.065 . 0 0 "[ . 1 .]" 1
209 1 22 GLY H 1 23 ARG H 3.000 . 4.100 2.711 2.565 2.830 . 0 0 "[ . 1 .]" 1
210 1 36 TRP H 1 36 TRP HB2 3.000 . 4.100 2.995 2.775 3.241 . 0 0 "[ . 1 .]" 1
211 1 16 GLU H 1 16 GLU HA 2.800 . 3.800 2.921 2.907 2.937 . 0 0 "[ . 1 .]" 1
212 1 27 TYR H 1 27 TYR HA 2.600 . 3.500 2.930 2.926 2.933 . 0 0 "[ . 1 .]" 1
213 1 33 GLN HG3 1 34 SER H 4.100 . 6.000 4.067 3.692 5.219 . 0 0 "[ . 1 .]" 1
214 1 35 THR H 1 35 THR MG 2.700 . 3.600 2.556 2.414 2.641 . 0 0 "[ . 1 .]" 1
215 1 23 ARG HB3 1 24 THR H 3.800 . 5.600 3.489 3.370 3.721 . 0 0 "[ . 1 .]" 1
216 1 21 ASP H 1 21 ASP QB 3.700 . 5.400 3.097 2.230 3.436 . 0 0 "[ . 1 .]" 1
217 1 18 LYS H 1 18 LYS QG . . 2.200 2.314 2.116 2.377 0.177 9 0 "[ . 1 .]" 1
218 1 32 LYS H 1 32 LYS HG3 3.100 . 4.300 3.288 3.206 3.633 . 0 0 "[ . 1 .]" 1
219 1 15 THR HB 1 16 GLU H 3.500 . 5.100 3.472 3.162 4.239 . 0 0 "[ . 1 .]" 1
220 1 21 ASP H 1 23 ARG QD 4.100 . 6.000 5.391 4.623 5.782 . 0 0 "[ . 1 .]" 1
221 1 33 GLN H 1 33 GLN HB2 2.800 . 3.800 2.959 2.569 3.066 . 0 0 "[ . 1 .]" 1
222 1 17 HIS H 1 18 LYS QG 3.800 . 6.000 5.743 5.479 5.861 . 0 0 "[ . 1 .]" 1
223 1 18 LYS HB3 1 19 SER H 3.000 . 4.100 2.587 2.417 2.708 . 0 0 "[ . 1 .]" 1
224 1 35 THR MG 1 37 GLU H 3.200 . 4.400 3.566 3.365 3.739 . 0 0 "[ . 1 .]" 1
225 1 21 ASP HA 1 22 GLY H 3.300 . 4.600 3.194 2.988 3.346 . 0 0 "[ . 1 .]" 1
226 1 38 LYS H 1 38 LYS HA 2.800 . 3.800 2.796 2.767 2.822 . 0 0 "[ . 1 .]" 1
227 1 19 SER H 1 25 TYR H 3.700 . 5.400 4.547 4.219 4.784 . 0 0 "[ . 1 .]" 1
228 1 33 GLN HE21 1 33 GLN HG3 3.200 . 4.500 2.566 2.139 3.480 . 0 0 "[ . 1 .]" 1
229 1 37 GLU HB3 1 38 LYS H 4.200 . 6.000 4.051 3.983 4.199 . 0 0 "[ . 1 .]" 1
230 1 29 THR H 1 29 THR HA 3.000 . 4.100 2.803 2.767 2.841 . 0 0 "[ . 1 .]" 1
231 1 24 THR H 1 24 THR HA 2.900 . 3.900 2.934 2.930 2.938 . 0 0 "[ . 1 .]" 1
232 1 19 SER H 1 19 SER HB2 3.000 . 4.100 3.215 2.864 4.066 . 0 0 "[ . 1 .]" 1
233 1 18 LYS H 1 18 LYS HA 2.800 . 3.800 2.726 2.703 2.768 . 0 0 "[ . 1 .]" 1
234 1 37 GLU H 1 39 PRO HD2 4.200 . 6.000 5.979 5.885 6.017 0.017 10 0 "[ . 1 .]" 1
235 1 25 TYR HA 1 37 GLU H 4.000 . 6.000 4.829 4.668 4.985 . 0 0 "[ . 1 .]" 1
236 1 36 TRP H 1 36 TRP HB3 3.600 . 5.200 3.674 3.609 3.701 . 0 0 "[ . 1 .]" 1
237 1 36 TRP HA 1 37 GLU H 2.800 . 3.800 2.200 2.163 2.244 . 0 0 "[ . 1 .]" 1
238 1 36 TRP H 1 36 TRP HA 3.000 . 4.100 2.940 2.936 2.943 . 0 0 "[ . 1 .]" 1
239 1 13 MET HB3 1 28 ASN HD21 3.800 . 5.600 2.621 2.376 3.149 . 0 0 "[ . 1 .]" 1
240 1 14 TRP HZ3 1 35 THR H 3.400 . 4.900 3.679 3.470 3.939 . 0 0 "[ . 1 .]" 1
241 1 15 THR MG 1 16 GLU H 4.300 . 6.000 3.887 3.047 4.052 . 0 0 "[ . 1 .]" 1
242 1 34 SER H 1 34 SER HA 3.000 . 4.100 2.932 2.927 2.936 . 0 0 "[ . 1 .]" 1
243 1 32 LYS HA 1 33 GLN H 2.900 . 3.000 2.545 2.511 2.580 . 0 0 "[ . 1 .]" 1
244 1 17 HIS H 1 24 THR MG 4.300 . 6.000 4.379 4.223 4.625 . 0 0 "[ . 1 .]" 1
245 1 25 TYR H 1 25 TYR HB3 3.100 . 4.300 2.836 2.684 2.982 . 0 0 "[ . 1 .]" 1
246 1 15 THR H 1 28 ASN HA 4.100 . 6.000 3.521 3.256 3.684 . 0 0 "[ . 1 .]" 1
247 1 15 THR H 1 15 THR MG 3.700 . 5.400 2.776 2.125 3.939 . 0 0 "[ . 1 .]" 1
248 1 15 THR H 1 15 THR HB 3.500 . 3.600 3.569 2.870 3.687 0.087 2 0 "[ . 1 .]" 1
249 1 22 GLY H 1 23 ARG HG3 4.400 . 6.000 4.938 4.665 5.462 . 0 0 "[ . 1 .]" 1
250 1 17 HIS H 1 25 TYR QD 3.100 . 4.300 3.316 2.132 4.177 . 0 0 "[ . 1 .]" 1
251 1 17 HIS H 1 24 THR HA 3.800 . 5.600 3.847 3.668 4.067 . 0 0 "[ . 1 .]" 1
252 1 29 THR H 1 31 THR H 4.000 . 6.000 4.595 4.049 4.915 . 0 0 "[ . 1 .]" 1
253 1 26 TYR QB 1 35 THR H 3.200 . 4.500 3.547 3.286 3.948 . 0 0 "[ . 1 .]" 1
254 1 25 TYR HB3 1 35 THR H 4.800 . 6.000 5.141 4.781 5.739 . 0 0 "[ . 1 .]" 1
255 1 35 THR HB 1 36 TRP H 4.400 . 6.000 3.718 3.630 3.824 . 0 0 "[ . 1 .]" 1
256 1 17 HIS H 1 26 TYR HA 4.400 . 6.000 4.043 3.844 4.200 . 0 0 "[ . 1 .]" 1
257 1 27 TYR HB3 1 28 ASN H 4.400 . 6.000 4.496 4.438 4.544 . 0 0 "[ . 1 .]" 1
258 1 32 LYS H 1 34 SER H 4.800 . 6.000 6.103 6.092 6.117 0.117 1 0 "[ . 1 .]" 1
259 1 36 TRP H 1 36 TRP HD1 3.400 . 4.900 2.501 2.291 2.680 . 0 0 "[ . 1 .]" 1
260 1 33 GLN HE22 1 33 GLN HG3 4.100 . 4.300 3.636 3.444 4.060 . 0 0 "[ . 1 .]" 1
261 1 24 THR H 1 24 THR MG 3.300 . 4.700 1.975 1.895 2.024 0.005 2 0 "[ . 1 .]" 1
262 1 19 SER H 1 23 ARG H 3.400 . 4.800 2.810 2.470 2.984 . 0 0 "[ . 1 .]" 1
263 1 18 LYS HA 1 25 TYR H 4.400 . 6.000 3.850 3.569 4.051 . 0 0 "[ . 1 .]" 1
264 1 38 LYS H 1 39 PRO HD2 4.700 . 6.000 5.317 5.280 5.360 . 0 0 "[ . 1 .]" 1
265 1 23 ARG H 1 23 ARG QD 5.100 . 6.000 4.156 3.584 4.404 . 0 0 "[ . 1 .]" 1
266 1 26 TYR H 1 35 THR MG 3.900 . 5.800 4.311 4.186 4.456 . 0 0 "[ . 1 .]" 1
267 1 14 TRP HE1 1 39 PRO QB 3.700 . 5.400 3.543 3.428 3.623 . 0 0 "[ . 1 .]" 1
268 1 22 GLY H 1 23 ARG HB3 4.500 . 6.000 5.527 5.140 5.762 . 0 0 "[ . 1 .]" 1
269 1 28 ASN HD21 1 31 THR MG 4.900 . 6.000 4.630 2.252 5.314 . 0 0 "[ . 1 .]" 1
270 1 32 LYS H 1 32 LYS HD3 4.300 . 6.000 5.652 5.336 5.781 . 0 0 "[ . 1 .]" 1
271 1 30 GLU H 1 31 THR MG 5.400 . 6.000 5.440 3.993 6.046 0.046 9 0 "[ . 1 .]" 1
272 1 14 TRP HA 1 29 THR H 3.800 . 5.600 3.122 2.794 3.345 . 0 0 "[ . 1 .]" 1
273 1 33 GLN H 1 34 SER H 3.900 . 5.800 4.011 3.970 4.056 . 0 0 "[ . 1 .]" 1
274 1 28 ASN H 1 34 SER HA 3.900 . 5.800 3.201 2.871 3.392 . 0 0 "[ . 1 .]" 1
275 1 29 THR MG 1 30 GLU H 4.900 . 6.000 3.949 3.811 4.181 . 0 0 "[ . 1 .]" 1
276 1 35 THR MG 1 36 TRP H 3.900 . 5.800 3.323 3.059 3.537 . 0 0 "[ . 1 .]" 1
277 1 25 TYR HB3 1 36 TRP H 4.300 . 6.000 5.016 4.704 5.538 . 0 0 "[ . 1 .]" 1
278 1 26 TYR H 1 35 THR H 3.400 . 4.800 3.027 2.775 3.210 . 0 0 "[ . 1 .]" 1
279 1 21 ASP QB 1 22 GLY H 4.500 . 6.000 3.498 3.257 3.778 . 0 0 "[ . 1 .]" 1
280 1 14 TRP HE3 1 27 TYR H 4.300 . 6.000 4.137 3.905 4.424 . 0 0 "[ . 1 .]" 1
281 1 20 PRO HG2 1 36 TRP HE1 5.300 . 6.000 6.009 5.799 6.066 0.066 13 0 "[ . 1 .]" 1
282 1 16 GLU QG 1 25 TYR H 4.100 . 6.000 5.235 4.326 5.715 . 0 0 "[ . 1 .]" 1
283 1 14 TRP HD1 1 15 THR H 4.800 . 6.000 4.393 4.121 4.743 . 0 0 "[ . 1 .]" 1
284 1 31 THR H 1 33 GLN H 5.200 . 6.000 4.300 3.914 4.714 . 0 0 "[ . 1 .]" 1
285 1 24 THR HB 1 25 TYR H 4.900 . 6.000 4.112 4.014 4.194 . 0 0 "[ . 1 .]" 1
286 1 16 GLU HA 1 27 TYR H 3.800 . 5.600 3.525 2.833 4.040 . 0 0 "[ . 1 .]" 1
287 1 35 THR HA 1 36 TRP HE1 4.600 . 6.000 4.805 4.551 5.088 . 0 0 "[ . 1 .]" 1
288 1 33 GLN HE21 1 35 THR HB 4.800 . 6.000 3.076 2.645 3.988 . 0 0 "[ . 1 .]" 1
289 1 33 GLN HE22 1 35 THR HA 5.300 . 6.000 5.574 3.801 6.043 0.043 7 0 "[ . 1 .]" 1
290 1 34 SER H 1 35 THR H 4.700 . 6.000 4.284 4.216 4.416 . 0 0 "[ . 1 .]" 1
291 1 18 LYS H 1 19 SER H 5.200 . 6.000 4.618 4.590 4.637 . 0 0 "[ . 1 .]" 1
292 1 27 TYR QE 1 32 LYS H 5.400 . 6.000 4.641 4.212 5.381 . 0 0 "[ . 1 .]" 1
293 1 27 TYR H 1 28 ASN H 4.600 . 6.000 4.199 4.166 4.255 . 0 0 "[ . 1 .]" 1
294 1 31 THR MG 1 33 GLN H 5.000 . 6.000 3.332 2.372 3.873 . 0 0 "[ . 1 .]" 1
295 1 27 TYR HA 1 35 THR H 5.000 . 6.000 3.604 3.525 3.883 . 0 0 "[ . 1 .]" 1
296 1 19 SER H 1 22 GLY H 4.700 . 6.000 4.385 4.104 4.601 . 0 0 "[ . 1 .]" 1
297 1 35 THR H 1 37 GLU HB3 5.600 . 6.000 6.069 6.019 6.163 0.163 6 0 "[ . 1 .]" 1
298 1 14 TRP HE1 1 28 ASN HD21 5.300 . 6.000 5.451 5.211 6.162 0.162 2 0 "[ . 1 .]" 1
299 1 20 PRO HB3 1 21 ASP H 4.400 . 6.000 3.170 3.000 3.516 . 0 0 "[ . 1 .]" 1
300 1 23 ARG QD 1 24 THR H 5.800 . 6.000 4.993 4.676 5.266 . 0 0 "[ . 1 .]" 1
301 1 28 ASN H 1 28 ASN HD21 4.800 . 6.000 4.425 4.382 4.599 . 0 0 "[ . 1 .]" 1
302 1 15 THR MG 1 27 TYR H 4.900 . 6.000 4.488 2.476 4.967 . 0 0 "[ . 1 .]" 1
303 1 17 HIS H 1 26 TYR H 5.200 . 6.000 5.242 5.130 5.303 . 0 0 "[ . 1 .]" 1
304 1 25 TYR HB3 1 36 TRP HE1 4.600 . 6.000 5.130 4.713 5.638 . 0 0 "[ . 1 .]" 1
305 1 23 ARG QD 1 36 TRP HE1 4.200 . 6.000 4.689 4.032 5.293 . 0 0 "[ . 1 .]" 1
306 1 12 SER H 1 13 MET HG3 6.000 . 6.000 4.725 4.383 5.152 . 0 0 "[ . 1 .]" 1
307 1 26 TYR H 1 36 TRP HB3 5.300 . 6.000 5.007 4.584 5.263 . 0 0 "[ . 1 .]" 1
308 1 23 ARG H 1 24 THR H 5.200 . 6.000 4.393 4.363 4.427 . 0 0 "[ . 1 .]" 1
309 1 15 THR H 1 29 THR H 5.200 . 6.000 3.813 3.500 4.092 . 0 0 "[ . 1 .]" 1
310 1 34 SER H 1 35 THR MG 5.300 . 6.000 4.300 4.097 4.770 . 0 0 "[ . 1 .]" 1
311 1 33 GLN HE21 1 35 THR HA 5.900 . 6.000 4.867 4.580 5.935 . 0 0 "[ . 1 .]" 1
312 1 35 THR H 1 36 TRP H 5.200 . 6.000 4.390 4.375 4.404 . 0 0 "[ . 1 .]" 1
313 1 28 ASN HD21 1 29 THR MG 6.000 . 6.000 4.362 4.068 5.149 . 0 0 "[ . 1 .]" 1
314 1 16 GLU QG 1 18 LYS H 6.000 . 6.000 5.211 4.694 5.740 . 0 0 "[ . 1 .]" 1
315 1 31 THR H 1 33 GLN HB2 6.000 . 6.000 5.537 5.251 5.950 . 0 0 "[ . 1 .]" 1
316 1 13 MET HG3 1 14 TRP HE1 6.000 . 6.000 5.273 4.823 5.589 . 0 0 "[ . 1 .]" 1
317 1 24 THR H 1 36 TRP HZ3 4.500 . 6.000 3.416 2.959 4.052 . 0 0 "[ . 1 .]" 1
318 1 34 SER H 1 35 THR HA 5.400 . 6.000 5.406 5.318 5.442 . 0 0 "[ . 1 .]" 1
319 1 14 TRP HA 1 16 GLU H 6.000 . 6.000 5.910 5.617 6.088 0.088 5 0 "[ . 1 .]" 1
320 1 28 ASN H 1 33 GLN HB2 6.000 . 6.000 4.591 4.146 4.892 . 0 0 "[ . 1 .]" 1
321 1 12 SER H 1 15 THR HA 5.400 . 6.000 6.039 6.008 6.066 0.066 14 0 "[ . 1 .]" 1
322 1 14 TRP HE1 1 39 PRO HA 5.600 . 6.000 4.528 4.123 4.893 . 0 0 "[ . 1 .]" 1
323 1 13 MET ME 1 14 TRP HE1 5.700 . 6.000 4.018 3.290 4.491 . 0 0 "[ . 1 .]" 1
324 1 25 TYR H 1 25 TYR QE 6.000 . 6.000 4.065 3.866 4.381 . 0 0 "[ . 1 .]" 1
325 1 14 TRP HA 1 28 ASN H 6.000 . 6.000 4.003 3.801 4.167 . 0 0 "[ . 1 .]" 1
326 1 32 LYS QB 1 32 LYS HD3 1.900 . 2.400 2.569 2.290 3.289 0.889 4 3 "[ +. - 1 * .]" 1
327 1 23 ARG HB3 1 23 ARG QG 1.900 . 2.300 2.423 2.370 2.509 0.209 12 0 "[ . 1 .]" 1
328 1 26 TYR QD 1 37 GLU HG2 2.300 . 6.000 4.558 3.849 5.854 . 0 0 "[ . 1 .]" 1
329 1 13 MET HA 1 13 MET HG2 2.400 . 3.100 2.628 2.507 2.709 . 0 0 "[ . 1 .]" 1
330 1 14 TRP HB3 1 14 TRP HD1 1.900 . 2.300 2.333 2.322 2.342 0.042 6 0 "[ . 1 .]" 1
331 1 33 GLN HA 1 34 SER H 1.900 . 2.300 2.126 2.080 2.147 . 0 0 "[ . 1 .]" 1
332 1 32 LYS H 1 33 GLN H 1.700 . 2.200 2.281 2.253 2.303 0.103 3 0 "[ . 1 .]" 1
333 1 20 PRO HA 1 20 PRO HB2 2.400 . 3.100 2.970 2.910 3.009 . 0 0 "[ . 1 .]" 1
334 1 30 GLU HA 1 30 GLU HG2 2.700 . 3.600 3.542 2.537 3.866 0.266 11 0 "[ . 1 .]" 1
335 1 20 PRO HA 1 20 PRO HB3 2.000 . 2.500 2.296 2.259 2.346 . 0 0 "[ . 1 .]" 1
336 1 33 GLN HB2 1 34 SER H 3.100 . 4.300 4.465 4.424 4.559 0.259 11 0 "[ . 1 .]" 1
337 1 25 TYR HB3 1 36 TRP HZ3 2.100 . 6.000 2.849 2.602 3.041 . 0 0 "[ . 1 .]" 1
338 1 28 ASN HB3 1 32 LYS H 1.900 . 2.300 2.302 2.166 2.388 0.088 2 0 "[ . 1 .]" 1
339 1 18 LYS HB3 1 18 LYS QE 3.600 . 5.200 4.269 3.253 4.526 . 0 0 "[ . 1 .]" 1
340 1 38 LYS HD3 1 38 LYS HE2 2.300 . 2.900 2.550 2.346 3.017 0.117 3 0 "[ . 1 .]" 1
341 1 15 THR HB 1 29 THR MG 2.800 . 6.000 4.313 3.108 6.031 0.031 8 0 "[ . 1 .]" 1
342 1 32 LYS HE3 1 32 LYS HG3 2.500 . 3.300 2.848 2.415 3.737 0.437 2 0 "[ . 1 .]" 1
343 1 18 LYS QD 1 18 LYS QE 2.300 . 3.000 2.026 1.999 2.091 . 0 0 "[ . 1 .]" 1
344 1 26 TYR HA 1 27 TYR H 2.000 . 2.500 2.127 2.099 2.155 . 0 0 "[ . 1 .]" 1
345 1 21 ASP QB 1 23 ARG HG2 2.300 . 3.000 2.132 1.887 2.871 . 0 0 "[ . 1 .]" 1
346 1 14 TRP HB2 1 14 TRP HD1 2.500 . 3.300 2.800 2.766 2.821 . 0 0 "[ . 1 .]" 1
347 1 29 THR HA 1 32 LYS H 2.500 . 6.000 4.070 3.836 4.217 . 0 0 "[ . 1 .]" 1
348 1 13 MET H 1 14 TRP H 2.200 . 2.800 2.493 2.233 2.679 . 0 0 "[ . 1 .]" 1
349 1 13 MET H 1 13 MET HG3 3.100 . 4.300 2.321 2.011 2.688 . 0 0 "[ . 1 .]" 1
350 1 31 THR H 1 31 THR HA 2.400 . 3.100 2.854 2.759 2.930 . 0 0 "[ . 1 .]" 1
351 1 13 MET HB3 1 31 THR HA 3.300 . 4.600 4.656 4.613 4.742 0.142 5 0 "[ . 1 .]" 1
352 1 28 ASN H 1 32 LYS HA 3.100 . 4.300 4.390 4.345 4.431 0.131 7 0 "[ . 1 .]" 1
353 1 13 MET HB2 1 31 THR H 3.800 . 5.600 5.403 4.674 5.608 0.008 6 0 "[ . 1 .]" 1
354 1 20 PRO HB3 1 20 PRO HD3 3.500 . 5.000 3.613 3.210 3.949 . 0 0 "[ . 1 .]" 1
355 1 28 ASN HB3 1 32 LYS HA 3.100 . 4.300 3.694 3.599 3.857 . 0 0 "[ . 1 .]" 1
356 1 14 TRP HA 1 14 TRP HB3 2.100 . 2.700 2.409 2.386 2.437 . 0 0 "[ . 1 .]" 1
357 1 18 LYS QG 1 19 SER H 3.500 . 5.000 3.892 3.599 4.205 . 0 0 "[ . 1 .]" 1
358 1 23 ARG QD 1 23 ARG HG3 2.300 . 3.000 2.250 2.162 2.357 . 0 0 "[ . 1 .]" 1
359 1 19 SER H 1 24 THR HA 2.500 . 3.300 3.340 3.208 3.394 0.094 12 0 "[ . 1 .]" 1
360 1 27 TYR HB3 1 34 SER HA 3.700 . 5.400 4.447 4.212 5.009 . 0 0 "[ . 1 .]" 1
361 1 14 TRP H 1 14 TRP HB2 2.500 . 3.300 2.653 2.589 2.728 . 0 0 "[ . 1 .]" 1
362 1 37 GLU H 1 39 PRO HA 3.400 . 6.000 6.069 6.028 6.101 0.101 15 0 "[ . 1 .]" 1
363 1 31 THR H 1 32 LYS HA 3.700 . 5.400 4.701 4.318 5.021 . 0 0 "[ . 1 .]" 1
364 1 39 PRO QB 1 39 PRO HD3 3.100 . 4.300 3.537 3.438 3.551 . 0 0 "[ . 1 .]" 1
365 1 18 LYS HA 1 19 SER H 2.300 . 3.000 2.294 2.243 2.347 . 0 0 "[ . 1 .]" 1
366 1 17 HIS HB3 1 18 LYS HA 3.500 . 5.000 5.025 4.951 5.084 0.084 13 0 "[ . 1 .]" 1
367 1 31 THR MG 1 33 GLN HB2 2.500 . 3.300 2.323 2.037 2.648 . 0 0 "[ . 1 .]" 1
368 1 27 TYR HB3 1 27 TYR QD 2.600 . 3.400 2.290 2.278 2.335 . 0 0 "[ . 1 .]" 1
369 1 36 TRP HB3 1 37 GLU H 3.700 . 5.400 3.937 3.905 3.982 . 0 0 "[ . 1 .]" 1
370 1 24 THR MG 1 25 TYR HA 3.200 . 4.500 4.122 4.002 4.215 . 0 0 "[ . 1 .]" 1
371 1 22 GLY HA2 1 23 ARG H 2.800 . 3.800 2.689 2.551 2.865 . 0 0 "[ . 1 .]" 1
372 1 18 LYS QG 1 25 TYR H 4.400 . 6.000 5.576 5.249 5.766 . 0 0 "[ . 1 .]" 1
373 1 20 PRO HD3 1 25 TYR QD 3.500 . 6.000 6.048 5.960 6.085 0.085 12 0 "[ . 1 .]" 1
374 1 20 PRO HB2 1 36 TRP HZ2 2.800 . 3.800 3.159 2.476 3.862 0.062 14 0 "[ . 1 .]" 1
375 1 29 THR HB 1 31 THR H 4.000 . 6.000 5.916 5.500 6.052 0.052 5 0 "[ . 1 .]" 1
376 1 28 ASN H 1 33 GLN H 2.800 . 3.800 2.651 2.534 2.821 . 0 0 "[ . 1 .]" 1
377 1 29 THR HA 1 30 GLU H 3.300 . 4.600 3.536 3.396 3.578 . 0 0 "[ . 1 .]" 1
378 1 14 TRP HE3 1 26 TYR HA 3.700 . 5.400 4.044 3.800 4.445 . 0 0 "[ . 1 .]" 1
379 1 22 GLY HA3 1 23 ARG H 3.900 . 5.800 3.523 3.495 3.547 . 0 0 "[ . 1 .]" 1
380 1 23 ARG H 1 23 ARG HG3 3.500 . 5.100 3.150 2.903 3.809 . 0 0 "[ . 1 .]" 1
381 1 31 THR H 1 32 LYS H 2.700 . 3.600 2.492 2.111 2.844 . 0 0 "[ . 1 .]" 1
382 1 16 GLU H 1 16 GLU HB3 2.700 . 3.600 2.622 2.457 2.717 . 0 0 "[ . 1 .]" 1
383 1 32 LYS HA 1 34 SER H 3.800 . 5.600 5.005 4.980 5.047 . 0 0 "[ . 1 .]" 1
384 1 27 TYR QE 1 29 THR HA 3.500 . 5.000 3.018 2.257 3.446 . 0 0 "[ . 1 .]" 1
385 1 37 GLU HG2 1 38 LYS HA 3.300 . 6.000 5.289 4.719 6.343 0.343 11 0 "[ . 1 .]" 1
386 1 24 THR MG 1 26 TYR QE 3.400 . 4.900 3.768 3.236 4.133 . 0 0 "[ . 1 .]" 1
387 1 23 ARG H 1 23 ARG HG2 2.800 . 3.800 2.296 2.125 2.436 . 0 0 "[ . 1 .]" 1
388 1 23 ARG HG2 1 24 THR H 4.400 . 6.000 4.732 4.319 4.824 . 0 0 "[ . 1 .]" 1
389 1 23 ARG HG2 1 24 THR HA 3.900 . 5.800 5.750 4.942 5.881 0.081 5 0 "[ . 1 .]" 1
390 1 14 TRP HZ2 1 39 PRO HB3 3.600 . 5.300 4.301 4.142 4.520 . 0 0 "[ . 1 .]" 1
391 1 26 TYR QB 1 35 THR MG 3.500 . 5.000 3.888 3.545 4.353 . 0 0 "[ . 1 .]" 1
392 1 32 LYS HA 1 34 SER HA 4.700 . 6.000 6.116 6.097 6.141 0.141 7 0 "[ . 1 .]" 1
393 1 23 ARG HG2 1 36 TRP HZ3 3.900 . 5.800 4.006 3.146 4.260 . 0 0 "[ . 1 .]" 1
394 1 14 TRP HD1 1 39 PRO HB3 3.400 . 4.900 3.288 3.213 3.395 . 0 0 "[ . 1 .]" 1
395 1 35 THR MG 1 37 GLU HB2 4.800 . 6.000 4.152 3.885 4.290 . 0 0 "[ . 1 .]" 1
396 1 16 GLU QG 1 17 HIS H 3.400 . 4.900 3.652 3.056 3.926 . 0 0 "[ . 1 .]" 1
397 1 17 HIS H 1 25 TYR H 3.500 . 5.000 2.884 2.635 3.191 . 0 0 "[ . 1 .]" 1
398 1 14 TRP HD1 1 39 PRO HB2 3.500 . 5.000 3.497 3.393 3.622 . 0 0 "[ . 1 .]" 1
399 1 38 LYS HE2 1 38 LYS QG 4.500 . 6.000 2.960 2.451 3.483 . 0 0 "[ . 1 .]" 1
400 1 26 TYR H 1 26 TYR QB 3.100 . 4.300 2.567 2.404 2.829 . 0 0 "[ . 1 .]" 1
401 1 12 SER H 1 13 MET H 3.400 . 4.800 2.455 2.173 2.791 . 0 0 "[ . 1 .]" 1
402 1 26 TYR QD 1 35 THR MG 4.400 . 6.000 4.274 3.749 4.761 . 0 0 "[ . 1 .]" 1
403 1 25 TYR H 1 25 TYR QD 3.300 . 4.600 2.211 1.893 3.019 0.107 15 0 "[ . 1 .]" 1
404 1 14 TRP HE1 1 39 PRO HB3 3.700 . 5.400 3.930 3.759 4.412 . 0 0 "[ . 1 .]" 1
405 1 23 ARG HG3 1 36 TRP HH2 3.600 . 5.200 3.008 2.811 3.612 . 0 0 "[ . 1 .]" 1
406 1 17 HIS H 1 17 HIS HB2 3.600 . 5.300 2.927 2.846 3.050 . 0 0 "[ . 1 .]" 1
407 1 14 TRP H 1 14 TRP HD1 3.400 . 4.900 2.267 2.132 2.423 . 0 0 "[ . 1 .]" 1
408 1 20 PRO HD2 1 25 TYR QE 5.500 . 6.000 4.510 3.888 4.776 . 0 0 "[ . 1 .]" 1
409 1 13 MET HB3 1 14 TRP HD1 5.200 . 6.000 3.888 3.743 4.152 . 0 0 "[ . 1 .]" 1
410 1 37 GLU H 1 39 PRO QB 4.300 . 6.000 5.597 5.088 5.755 . 0 0 "[ . 1 .]" 1
411 1 37 GLU H 1 39 PRO HB3 4.500 . 6.000 5.879 5.266 6.071 0.071 14 0 "[ . 1 .]" 1
412 1 14 TRP HZ2 1 39 PRO HB2 4.500 . 6.000 5.309 4.765 5.751 . 0 0 "[ . 1 .]" 1
413 1 19 SER HB2 1 25 TYR QD 4.000 . 6.000 2.654 1.665 3.637 0.335 12 0 "[ . 1 .]" 1
414 1 14 TRP HE3 1 34 SER HA 4.300 . 6.000 4.363 4.200 4.522 . 0 0 "[ . 1 .]" 1
415 1 14 TRP HE3 1 26 TYR QD 5.300 . 6.000 4.171 3.924 4.341 . 0 0 "[ . 1 .]" 1
416 1 28 ASN HB2 1 32 LYS H 5.600 . 6.000 4.040 3.904 4.143 . 0 0 "[ . 1 .]" 1
417 1 22 GLY H 1 36 TRP HZ2 5.500 . 6.000 6.037 5.883 6.078 0.078 1 0 "[ . 1 .]" 1
418 1 31 THR HA 1 32 LYS H 4.500 . 6.000 3.510 3.474 3.540 . 0 0 "[ . 1 .]" 1
419 1 16 GLU H 1 26 TYR QB 5.100 . 6.000 5.214 4.417 5.796 . 0 0 "[ . 1 .]" 1
420 1 16 GLU HA 1 24 THR MG 6.000 . 6.000 4.586 4.216 5.193 . 0 0 "[ . 1 .]" 1
421 1 28 ASN HB2 1 28 ASN HD21 4.000 . 6.000 3.466 3.436 3.521 . 0 0 "[ . 1 .]" 1
422 1 19 SER HB2 1 36 TRP HZ3 4.100 . 6.000 3.267 1.833 5.641 0.167 8 0 "[ . 1 .]" 1
423 1 31 THR HB 1 32 LYS H 3.900 . 5.800 3.022 2.507 4.064 . 0 0 "[ . 1 .]" 1
424 1 25 TYR QD 1 35 THR H 5.300 . 6.000 3.780 2.884 4.701 . 0 0 "[ . 1 .]" 1
425 1 38 LYS H 1 38 LYS QG 4.700 . 6.000 1.751 1.702 1.934 0.298 14 0 "[ . 1 .]" 1
426 1 25 TYR QD 1 34 SER HA 5.100 . 6.000 3.676 2.666 4.845 . 0 0 "[ . 1 .]" 1
427 1 22 GLY H 1 23 ARG QD 6.000 . 6.000 5.023 3.909 5.568 . 0 0 "[ . 1 .]" 1
428 1 38 LYS QG 1 39 PRO HD3 3.500 . 6.000 4.670 4.499 4.823 . 0 0 "[ . 1 .]" 1
429 1 26 TYR H 1 36 TRP HA 4.100 . 6.000 3.167 3.013 3.305 . 0 0 "[ . 1 .]" 1
430 1 35 THR H 1 35 THR HB 4.800 . 6.000 3.501 3.406 3.549 . 0 0 "[ . 1 .]" 1
431 1 19 SER H 1 24 THR MG 6.000 . 6.000 5.582 5.408 5.707 . 0 0 "[ . 1 .]" 1
432 1 25 TYR QD 1 36 TRP HE3 6.000 . 6.000 4.793 4.563 5.077 . 0 0 "[ . 1 .]" 1
433 1 12 SER HB3 1 14 TRP HD1 6.000 . 6.000 5.481 3.765 6.041 0.041 10 0 "[ . 1 .]" 1
434 1 31 THR MG 1 33 GLN HE21 6.000 . 6.000 5.587 5.286 6.021 0.021 8 0 "[ . 1 .]" 1
435 1 14 TRP H 1 15 THR H 5.400 . 6.000 4.428 4.296 4.509 . 0 0 "[ . 1 .]" 1
436 1 14 TRP HZ2 1 28 ASN HD21 5.600 . 6.000 6.117 6.029 6.575 0.575 11 1 "[ . 1+ .]" 1
437 1 37 GLU H 1 38 LYS QG 3.600 . 6.000 5.428 5.288 5.789 . 0 0 "[ . 1 .]" 1
438 1 14 TRP HH2 1 39 PRO HB3 5.400 . 6.000 4.786 4.370 5.200 . 0 0 "[ . 1 .]" 1
439 1 13 MET HB3 1 29 THR HA 6.000 . 6.000 5.685 5.438 5.861 . 0 0 "[ . 1 .]" 1
440 1 25 TYR HB3 1 36 TRP HH2 4.800 . 6.000 3.420 3.133 3.709 . 0 0 "[ . 1 .]" 1
441 1 14 TRP HE1 1 39 PRO HG3 6.000 . 6.000 6.127 6.024 6.388 0.388 13 0 "[ . 1 .]" 1
442 1 27 TYR QE 1 32 LYS HD3 3.700 . 6.000 4.979 4.159 5.796 . 0 0 "[ . 1 .]" 1
443 1 28 ASN HD21 1 31 THR H 4.300 . 6.000 2.562 1.550 2.980 0.450 2 0 "[ . 1 .]" 1
444 1 30 GLU HG3 1 31 THR H 5.300 . 6.000 3.686 2.753 4.892 . 0 0 "[ . 1 .]" 1
445 1 31 THR MG 1 32 LYS H 5.800 . 6.000 3.176 2.132 3.665 . 0 0 "[ . 1 .]" 1
446 1 14 TRP HH2 1 31 THR MG 6.000 . 6.000 4.427 3.900 4.995 . 0 0 "[ . 1 .]" 1
447 1 27 TYR HA 1 28 ASN HB3 6.000 . 6.000 4.824 4.749 4.908 . 0 0 "[ . 1 .]" 1
448 1 14 TRP HD1 1 28 ASN HB2 4.300 . 6.000 3.234 3.085 3.442 . 0 0 "[ . 1 .]" 1
449 1 31 THR HA 1 32 LYS HG3 5.100 . 6.000 3.818 3.606 4.055 . 0 0 "[ . 1 .]" 1
450 1 33 GLN H 1 34 SER HA 5.800 . 6.000 4.790 4.709 4.863 . 0 0 "[ . 1 .]" 1
451 1 13 MET HG2 1 31 THR H 6.000 . 6.000 5.833 5.543 6.022 0.022 15 0 "[ . 1 .]" 1
452 1 20 PRO HD3 1 36 TRP HH2 5.400 . 6.000 4.948 4.457 5.664 . 0 0 "[ . 1 .]" 1
453 1 14 TRP HA 1 39 PRO HB2 6.000 . 6.000 5.994 5.703 6.050 0.050 15 0 "[ . 1 .]" 1
454 1 25 TYR QE 1 27 TYR HA 6.000 . 6.000 4.467 3.360 5.693 . 0 0 "[ . 1 .]" 1
455 1 13 MET H 1 13 MET HG2 4.100 . 6.000 3.563 3.232 3.882 . 0 0 "[ . 1 .]" 1
456 1 14 TRP HZ2 1 33 GLN HB3 6.000 . 6.000 4.425 4.059 4.631 . 0 0 "[ . 1 .]" 1
457 1 26 TYR QD 1 37 GLU H 4.300 . 6.000 2.283 1.975 2.946 0.025 14 0 "[ . 1 .]" 1
458 1 25 TYR QE 1 34 SER HA 6.000 . 6.000 4.490 3.487 5.583 . 0 0 "[ . 1 .]" 1
459 1 33 GLN H 1 33 GLN HE21 5.900 . 6.000 5.138 4.970 6.102 0.102 8 0 "[ . 1 .]" 1
460 1 27 TYR QD 1 34 SER H 5.300 . 6.000 3.412 3.049 4.244 . 0 0 "[ . 1 .]" 1
461 1 12 SER HB2 1 13 MET HB3 6.000 . 6.000 5.313 4.928 6.342 0.342 12 0 "[ . 1 .]" 1
462 1 18 LYS H 1 24 THR HA 5.800 . 6.000 3.871 3.598 4.096 . 0 0 "[ . 1 .]" 1
463 1 25 TYR H 1 36 TRP HA 6.000 . 6.000 5.975 5.821 6.055 0.055 14 0 "[ . 1 .]" 1
464 1 26 TYR QD 1 39 PRO HG2 5.500 . 6.000 3.239 2.853 3.871 . 0 0 "[ . 1 .]" 1
465 1 23 ARG H 1 36 TRP HZ3 5.400 . 6.000 3.875 3.724 3.953 . 0 0 "[ . 1 .]" 1
466 1 12 SER HB2 1 13 MET H 5.600 . 6.000 2.545 2.057 3.579 . 0 0 "[ . 1 .]" 1
467 1 16 GLU H 1 26 TYR HA 6.000 . 6.000 4.294 3.800 4.663 . 0 0 "[ . 1 .]" 1
468 1 17 HIS H 1 25 TYR QE 5.500 . 6.000 4.027 3.134 4.653 . 0 0 "[ . 1 .]" 1
469 1 14 TRP HB3 1 34 SER HA 6.000 . 6.000 6.000 5.919 6.059 0.059 15 0 "[ . 1 .]" 1
470 1 18 LYS QG 1 24 THR MG 6.000 . 6.000 4.315 3.786 4.791 . 0 0 "[ . 1 .]" 1
471 1 13 MET HG2 1 28 ASN HD21 6.000 . 6.000 4.958 4.538 5.411 . 0 0 "[ . 1 .]" 1
472 1 12 SER HB3 1 13 MET H 4.500 . 6.000 2.811 1.926 3.297 0.074 3 0 "[ . 1 .]" 1
473 1 18 LYS QE 1 24 THR MG 6.000 . 6.000 5.128 3.185 5.695 . 0 0 "[ . 1 .]" 1
474 1 32 LYS H 1 33 GLN HB2 6.000 . 6.000 4.308 3.952 4.484 . 0 0 "[ . 1 .]" 1
475 1 18 LYS HA 1 23 ARG H 6.000 . 6.000 4.272 3.851 4.457 . 0 0 "[ . 1 .]" 1
476 1 21 ASP QB 1 36 TRP HE1 6.000 . 6.000 4.952 4.470 5.263 . 0 0 "[ . 1 .]" 1
477 1 37 GLU H 1 39 PRO HG3 5.800 . 6.000 4.301 4.210 4.408 . 0 0 "[ . 1 .]" 1
478 1 19 SER HB2 1 36 TRP HZ2 6.000 . 6.000 4.426 3.764 5.298 . 0 0 "[ . 1 .]" 1
479 1 26 TYR QE 1 37 GLU H 5.300 . 6.000 3.013 1.810 3.778 . 0 0 "[ . 1 .]" 1
480 1 27 TYR H 1 34 SER HA 6.000 . 6.000 4.165 4.003 4.454 . 0 0 "[ . 1 .]" 1
481 1 25 TYR H 1 36 TRP HZ3 4.800 . 6.000 2.811 2.648 3.013 . 0 0 "[ . 1 .]" 1
482 1 20 PRO HD3 1 36 TRP HZ2 6.000 . 6.000 5.742 5.310 6.019 0.019 9 0 "[ . 1 .]" 1
483 1 18 LYS QG 1 24 THR H 6.000 . 6.000 4.830 4.189 5.193 . 0 0 "[ . 1 .]" 1
484 1 26 TYR H 1 34 SER HA 6.000 . 6.000 4.402 4.176 4.614 . 0 0 "[ . 1 .]" 1
485 1 24 THR MG 1 26 TYR H 6.000 . 6.000 5.464 5.251 5.669 . 0 0 "[ . 1 .]" 1
486 1 18 LYS HA 1 24 THR H 6.000 . 6.000 4.016 3.785 4.276 . 0 0 "[ . 1 .]" 1
487 1 18 LYS QG 1 23 ARG H 6.000 . 6.000 5.150 4.778 5.391 . 0 0 "[ . 1 .]" 1
488 1 29 THR HA 1 32 LYS HG3 6.000 . 6.000 5.057 4.711 5.596 . 0 0 "[ . 1 .]" 1
489 1 25 TYR HB3 1 34 SER HA 6.000 . 6.000 6.092 5.789 6.555 0.555 14 1 "[ . 1 +.]" 1
490 1 24 THR MG 1 25 TYR HB3 6.000 . 6.000 5.581 5.491 5.674 . 0 0 "[ . 1 .]" 1
491 1 26 TYR QE 1 39 PRO HG3 5.700 . 6.000 3.890 3.701 4.063 . 0 0 "[ . 1 .]" 1
492 1 14 TRP HZ2 1 33 GLN HB2 6.000 . 6.000 5.391 4.757 5.765 . 0 0 "[ . 1 .]" 1
493 1 37 GLU H 1 39 PRO HG2 6.000 . 6.000 5.860 5.703 6.033 0.033 13 0 "[ . 1 .]" 1
494 1 32 LYS H 1 32 LYS HE3 4.300 . 6.000 5.800 5.378 6.920 0.920 1 1 "[+ . 1 .]" 1
495 1 24 THR MG 1 26 TYR HA 6.000 . 6.000 5.624 5.419 5.821 . 0 0 "[ . 1 .]" 1
496 1 33 GLN HB3 1 33 GLN HE21 4.100 . 6.000 3.859 2.993 4.443 . 0 0 "[ . 1 .]" 1
497 1 12 SER HB2 1 14 TRP H 6.000 . 6.000 4.502 4.101 5.184 . 0 0 "[ . 1 .]" 1
498 1 13 MET HB3 1 14 TRP HE1 6.000 . 6.000 3.754 3.250 4.107 . 0 0 "[ . 1 .]" 1
499 1 23 ARG HA 1 23 ARG HB3 2.200 . 2.800 2.311 2.281 2.393 . 0 0 "[ . 1 .]" 1
500 1 25 TYR HA 1 25 TYR QD 2.800 . 6.000 3.665 3.531 3.743 . 0 0 "[ . 1 .]" 1
501 1 16 GLU HA 1 17 HIS H 1.900 . 2.200 2.142 2.121 2.177 . 0 0 "[ . 1 .]" 1
502 1 38 LYS H 1 38 LYS HB3 2.300 . 3.000 3.121 2.895 3.394 0.394 6 0 "[ . 1 .]" 1
503 1 27 TYR H 1 27 TYR HB3 2.500 . 3.300 2.363 2.301 2.470 . 0 0 "[ . 1 .]" 1
504 1 22 GLY H 1 22 GLY HA3 . . 2.700 2.805 2.752 2.851 0.151 12 0 "[ . 1 .]" 1
505 1 33 GLN H 1 33 GLN HA 2.900 . 3.000 2.957 2.951 2.959 . 0 0 "[ . 1 .]" 1
506 1 28 ASN H 1 28 ASN HA 2.900 . 4.000 2.846 2.829 2.865 . 0 0 "[ . 1 .]" 1
507 1 19 SER H 1 19 SER HB3 3.900 . 5.200 3.686 3.096 3.923 . 0 0 "[ . 1 .]" 1
508 1 12 SER H 1 12 SER HB2 2.300 . 2.900 3.085 2.912 3.530 0.630 12 4 "[ * . 1*+ -]" 1
509 1 18 LYS H 1 18 LYS QD 2.300 . 2.900 2.230 1.709 2.970 0.070 12 0 "[ . 1 .]" 1
510 1 38 LYS H 1 38 LYS HB2 2.400 . 3.100 3.283 3.027 3.426 0.326 10 0 "[ . 1 .]" 1
511 1 37 GLU H 1 37 GLU HB3 2.100 . 6.000 3.200 3.110 3.366 . 0 0 "[ . 1 .]" 1
512 1 37 GLU HA 1 37 GLU HB2 2.000 . 2.500 2.303 2.252 2.409 . 0 0 "[ . 1 .]" 1
513 1 23 ARG HA 1 23 ARG QG 2.600 . 3.400 3.298 3.268 3.346 . 0 0 "[ . 1 .]" 1
514 1 38 LYS HB2 1 38 LYS HE2 2.500 . 3.300 3.010 2.163 3.967 0.667 12 3 "[ * 1 + -]" 1
515 1 13 MET H 1 13 MET HB2 2.300 . 3.000 2.483 2.408 2.596 . 0 0 "[ . 1 .]" 1
516 1 37 GLU H 1 37 GLU HB2 3.300 . 4.600 4.037 4.018 4.054 . 0 0 "[ . 1 .]" 1
517 1 32 LYS H 1 32 LYS QB 3.300 . 4.600 3.468 3.452 3.491 . 0 0 "[ . 1 .]" 1
518 1 20 PRO HB3 1 20 PRO HD2 3.300 . 4.600 4.081 4.019 4.119 . 0 0 "[ . 1 .]" 1
519 1 13 MET H 1 13 MET HB3 3.000 . 4.100 3.604 3.582 3.639 . 0 0 "[ . 1 .]" 1
520 1 20 PRO HD2 1 20 PRO HG2 2.400 . 3.100 2.268 2.250 2.307 . 0 0 "[ . 1 .]" 1
521 1 30 GLU HA 1 31 THR H 2.600 . 3.400 3.528 3.471 3.546 0.146 5 0 "[ . 1 .]" 1
522 1 38 LYS HB3 1 38 LYS QG 3.200 . 4.500 2.314 2.241 2.478 . 0 0 "[ . 1 .]" 1
523 1 39 PRO QB 1 39 PRO HD2 3.700 . 5.500 3.067 2.969 3.319 . 0 0 "[ . 1 .]" 1
524 1 39 PRO HB2 1 39 PRO HD2 3.600 . 5.200 3.208 3.082 3.571 . 0 0 "[ . 1 .]" 1
525 1 36 TRP HB3 1 36 TRP HZ3 4.000 . 6.000 4.914 4.881 4.944 . 0 0 "[ . 1 .]" 1
526 1 14 TRP H 1 14 TRP HB3 4.200 . 6.000 3.736 3.715 3.774 . 0 0 "[ . 1 .]" 1
527 1 33 GLN HB3 1 33 GLN HE22 3.900 . 5.800 4.795 3.681 5.303 . 0 0 "[ . 1 .]" 1
528 1 28 ASN HB3 1 28 ASN HD21 4.000 . 6.000 2.947 2.377 3.029 . 0 0 "[ . 1 .]" 1
529 1 26 TYR HA 1 26 TYR QE 5.000 . 6.000 4.756 4.470 5.055 . 0 0 "[ . 1 .]" 1
530 1 36 TRP HA 1 36 TRP HZ3 6.000 . 6.000 5.700 5.494 5.968 . 0 0 "[ . 1 .]" 1
531 1 14 TRP HB3 1 14 TRP HZ3 6.000 . 6.000 4.765 4.757 4.772 . 0 0 "[ . 1 .]" 1
532 1 14 TRP HB2 1 14 TRP HZ3 6.000 . 6.000 6.097 6.073 6.133 0.133 6 0 "[ . 1 .]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 40
_Distance_constraint_stats_list.Viol_count 35
_Distance_constraint_stats_list.Viol_total 30.352
_Distance_constraint_stats_list.Viol_max 0.115
_Distance_constraint_stats_list.Viol_rms 0.0147
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0034
_Distance_constraint_stats_list.Viol_average_violations_only 0.0578
_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 13 MET 0.000 0.000 . 0 "[ . 1 .]"
1 14 TRP 0.010 0.010 6 0 "[ . 1 .]"
1 15 THR 0.983 0.115 12 0 "[ . 1 .]"
1 16 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 17 HIS 0.000 0.000 . 0 "[ . 1 .]"
1 18 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 19 SER 0.000 0.000 . 0 "[ . 1 .]"
1 20 PRO 0.084 0.052 6 0 "[ . 1 .]"
1 21 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 22 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 23 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 24 THR 0.000 0.000 . 0 "[ . 1 .]"
1 25 TYR 0.084 0.052 6 0 "[ . 1 .]"
1 26 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 27 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 28 ASN 0.000 0.000 . 0 "[ . 1 .]"
1 29 THR 0.983 0.115 12 0 "[ . 1 .]"
1 30 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 31 THR 0.010 0.010 6 0 "[ . 1 .]"
1 32 LYS 0.946 0.076 1 0 "[ . 1 .]"
1 33 GLN 0.000 0.000 . 0 "[ . 1 .]"
1 34 SER 0.946 0.076 1 0 "[ . 1 .]"
1 35 THR 0.993 0.115 12 0 "[ . 1 .]"
1 36 TRP 1.030 0.076 1 0 "[ . 1 .]"
1 37 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 39 PRO 0.000 0.000 . 0 "[ . 1 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 30 GLU QB 1 31 THR HA 3.900 . 5.800 3.783 3.493 3.890 . 0 0 "[ . 1 .]" 2
2 1 16 GLU HA 1 24 THR MG 4.500 . 6.000 3.645 3.502 3.836 . 0 0 "[ . 1 .]" 2
3 1 18 LYS HB3 1 20 PRO HD2 3.400 . 4.800 4.296 3.787 4.636 . 0 0 "[ . 1 .]" 2
4 1 15 THR HA 1 16 GLU QG 3.900 . 5.800 4.561 4.081 5.006 . 0 0 "[ . 1 .]" 2
5 1 14 TRP HA 1 15 THR MG 4.500 . 6.000 3.828 3.564 5.020 . 0 0 "[ . 1 .]" 2
6 1 14 TRP HE3 1 35 THR MG 4.900 . 6.000 4.098 3.921 4.238 . 0 0 "[ . 1 .]" 2
7 1 13 MET HB2 1 26 TYR HA 4.600 . 6.000 4.594 4.340 4.902 . 0 0 "[ . 1 .]" 2
8 1 29 THR HA 1 32 LYS QB 5.000 . 6.000 5.193 5.021 5.369 . 0 0 "[ . 1 .]" 2
9 1 14 TRP HZ3 1 28 ASN HA 4.800 . 6.000 4.544 4.399 4.665 . 0 0 "[ . 1 .]" 2
10 1 18 LYS QG 1 20 PRO HD2 4.800 . 6.000 4.959 4.587 5.145 . 0 0 "[ . 1 .]" 2
11 1 14 TRP HH2 1 31 THR HB 5.600 . 6.000 5.170 4.812 5.884 . 0 0 "[ . 1 .]" 2
12 1 27 TYR QD 1 28 ASN HA 6.000 . 6.000 4.146 3.924 4.452 . 0 0 "[ . 1 .]" 2
13 1 14 TRP HZ2 1 31 THR HB 5.500 . 6.000 5.185 4.682 6.010 0.010 6 0 "[ . 1 .]" 2
14 1 14 TRP HH2 1 28 ASN HB3 5.200 . 6.000 4.155 3.927 4.381 . 0 0 "[ . 1 .]" 2
15 1 14 TRP HE3 1 28 ASN HB3 5.700 . 6.000 4.446 4.316 4.595 . 0 0 "[ . 1 .]" 2
16 1 14 TRP HZ2 1 28 ASN HB3 5.300 . 6.000 4.895 4.535 5.217 . 0 0 "[ . 1 .]" 2
17 1 20 PRO HB3 1 36 TRP HH2 5.000 . 6.000 3.377 3.106 3.587 . 0 0 "[ . 1 .]" 2
18 1 21 ASP QB 1 36 TRP HH2 4.400 . 6.000 3.708 3.279 3.879 . 0 0 "[ . 1 .]" 2
19 1 16 GLU HA 1 26 TYR QD 4.300 . 6.000 3.697 3.182 4.217 . 0 0 "[ . 1 .]" 2
20 1 20 PRO HD2 1 25 TYR QE 3.300 . 4.700 4.493 3.882 4.752 0.052 6 0 "[ . 1 .]" 2
21 1 13 MET HA 1 15 THR MG 2.700 . 6.000 4.451 3.923 4.635 . 0 0 "[ . 1 .]" 2
22 1 15 THR H 1 16 GLU H 3.500 . 5.000 4.020 3.714 4.156 . 0 0 "[ . 1 .]" 2
23 1 14 TRP HZ3 1 28 ASN H 3.300 . 4.700 3.719 3.447 4.079 . 0 0 "[ . 1 .]" 2
24 1 13 MET HB3 1 29 THR H 4.000 . 6.000 3.703 3.502 3.816 . 0 0 "[ . 1 .]" 2
25 1 17 HIS H 1 26 TYR QB 4.100 . 6.000 5.055 4.847 5.171 . 0 0 "[ . 1 .]" 2
26 1 25 TYR QD 1 27 TYR H 3.800 . 5.600 3.653 3.087 4.171 . 0 0 "[ . 1 .]" 2
27 1 20 PRO HD2 1 21 ASP H 4.600 . 6.000 4.499 3.939 4.612 . 0 0 "[ . 1 .]" 2
28 1 32 LYS H 1 34 SER H 3.100 . 6.000 6.063 6.052 6.076 0.076 1 0 "[ . 1 .]" 2
29 1 15 THR H 1 26 TYR QB 3.500 . 5.100 3.345 3.153 3.591 . 0 0 "[ . 1 .]" 2
30 1 16 GLU QG 1 19 SER H 5.000 . 6.000 5.694 5.507 5.833 . 0 0 "[ . 1 .]" 2
31 1 16 GLU HA 1 25 TYR H 4.700 . 6.000 4.004 3.845 4.199 . 0 0 "[ . 1 .]" 2
32 1 34 SER H 1 35 THR H 4.700 . 6.000 3.861 3.827 3.918 . 0 0 "[ . 1 .]" 2
33 1 18 LYS H 1 19 SER H 5.000 . 6.000 3.997 3.831 4.109 . 0 0 "[ . 1 .]" 2
34 1 14 TRP H 1 15 THR H 5.000 . 6.000 4.357 4.223 4.444 . 0 0 "[ . 1 .]" 2
35 1 16 GLU H 1 25 TYR QD 5.400 . 6.000 4.173 3.923 4.495 . 0 0 "[ . 1 .]" 2
36 1 15 THR HA 1 29 THR H 3.500 . 6.000 6.066 6.029 6.115 0.115 12 0 "[ . 1 .]" 2
37 1 17 HIS H 1 19 SER H 5.500 . 6.000 4.595 4.412 4.699 . 0 0 "[ . 1 .]" 2
38 1 15 THR HA 1 27 TYR H 5.100 . 6.000 4.322 4.185 4.431 . 0 0 "[ . 1 .]" 2
39 1 14 TRP HZ3 1 29 THR H 5.200 . 6.000 4.452 3.600 4.770 . 0 0 "[ . 1 .]" 2
40 1 17 HIS HD2 1 18 LYS H 6.000 . 6.000 5.154 4.873 5.667 . 0 0 "[ . 1 .]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 22
_Distance_constraint_stats_list.Viol_count 107
_Distance_constraint_stats_list.Viol_total 118.696
_Distance_constraint_stats_list.Viol_max 0.254
_Distance_constraint_stats_list.Viol_rms 0.0543
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0240
_Distance_constraint_stats_list.Viol_average_violations_only 0.0740
_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 13 MET 0.027 0.027 2 0 "[ . 1 .]"
1 15 THR 0.053 0.026 5 0 "[ . 1 .]"
1 17 HIS 1.443 0.124 8 0 "[ . 1 .]"
1 19 SER 1.697 0.178 13 0 "[ . 1 .]"
1 23 ARG 1.697 0.178 13 0 "[ . 1 .]"
1 25 TYR 1.443 0.124 8 0 "[ . 1 .]"
1 26 TYR 0.481 0.075 13 0 "[ . 1 .]"
1 27 TYR 0.053 0.026 5 0 "[ . 1 .]"
1 28 ASN 4.212 0.254 7 0 "[ . 1 .]"
1 29 THR 0.027 0.027 2 0 "[ . 1 .]"
1 33 GLN 4.212 0.254 7 0 "[ . 1 .]"
1 35 THR 0.481 0.075 13 0 "[ . 1 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 13 MET O 1 29 THR H 1.800 . 2.100 2.008 1.886 2.127 0.027 2 0 "[ . 1 .]" 3
2 1 13 MET O 1 29 THR N 2.800 2.500 3.100 2.850 2.751 2.956 . 0 0 "[ . 1 .]" 3
3 1 15 THR H 1 27 TYR O 1.800 . 2.100 2.043 1.908 2.126 0.026 5 0 "[ . 1 .]" 3
4 1 15 THR N 1 27 TYR O 2.800 2.500 3.100 2.985 2.868 3.088 . 0 0 "[ . 1 .]" 3
5 1 15 THR O 1 27 TYR H 1.800 . 2.100 1.874 1.810 1.973 . 0 0 "[ . 1 .]" 3
6 1 15 THR O 1 27 TYR N 2.800 2.500 3.100 2.829 2.766 2.893 . 0 0 "[ . 1 .]" 3
7 1 17 HIS H 1 25 TYR O 1.800 . 2.100 2.180 2.116 2.224 0.124 8 0 "[ . 1 .]" 3
8 1 17 HIS N 1 25 TYR O 2.800 2.500 3.100 3.081 2.982 3.137 0.037 6 0 "[ . 1 .]" 3
9 1 17 HIS O 1 25 TYR H 1.800 . 2.100 2.041 1.907 2.150 0.050 9 0 "[ . 1 .]" 3
10 1 17 HIS O 1 25 TYR N 2.800 2.500 3.100 2.937 2.780 3.054 . 0 0 "[ . 1 .]" 3
11 1 19 SER O 1 23 ARG H 1.800 . 2.100 2.181 2.143 2.278 0.178 13 0 "[ . 1 .]" 3
12 1 19 SER O 1 23 ARG N 2.800 2.500 3.100 3.130 3.100 3.179 0.079 13 0 "[ . 1 .]" 3
13 1 19 SER H 1 23 ARG O 1.800 . 2.100 1.944 1.861 2.031 . 0 0 "[ . 1 .]" 3
14 1 19 SER N 1 23 ARG O 2.800 2.500 3.100 2.584 2.481 2.655 0.019 14 0 "[ . 1 .]" 3
15 1 28 ASN O 1 33 GLN H 1.800 . 2.100 2.336 2.305 2.354 0.254 7 0 "[ . 1 .]" 3
16 1 28 ASN O 1 33 GLN N 2.800 2.500 3.100 3.145 3.123 3.167 0.067 7 0 "[ . 1 .]" 3
17 1 28 ASN H 1 33 GLN O 1.800 . 2.100 1.813 1.722 1.881 . 0 0 "[ . 1 .]" 3
18 1 28 ASN N 1 33 GLN O 2.800 2.500 3.100 2.772 2.675 2.838 . 0 0 "[ . 1 .]" 3
19 1 26 TYR H 1 35 THR O 1.800 . 2.100 2.054 1.923 2.175 0.075 13 0 "[ . 1 .]" 3
20 1 26 TYR N 1 35 THR O 2.800 2.500 3.100 2.987 2.847 3.103 0.003 13 0 "[ . 1 .]" 3
21 1 26 TYR O 1 35 THR H 1.800 . 2.100 2.095 1.962 2.170 0.070 9 0 "[ . 1 .]" 3
22 1 26 TYR O 1 35 THR N 2.800 2.500 3.100 3.028 2.896 3.123 0.023 9 0 "[ . 1 .]" 3
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 9:25:05 PM GMT (wattos1)