NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
378869 |
1ho9   |
5149 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ho9
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 261
_Distance_constraint_stats_list.Viol_count 169
_Distance_constraint_stats_list.Viol_total 119.858
_Distance_constraint_stats_list.Viol_max 0.723
_Distance_constraint_stats_list.Viol_rms 0.0201
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0355
_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 THR 0.006 0.003 11 0 "[ . 1 . 2]"
1 2 SER 0.008 0.003 11 0 "[ . 1 . 2]"
1 3 SER 0.117 0.099 17 0 "[ . 1 . 2]"
1 4 ILE 0.107 0.099 17 0 "[ . 1 . 2]"
1 5 VAL 0.011 0.003 13 0 "[ . 1 . 2]"
1 6 HIS 0.005 0.003 2 0 "[ . 1 . 2]"
1 7 LEU 0.060 0.031 5 0 "[ . 1 . 2]"
1 8 CYS 0.013 0.011 13 0 "[ . 1 . 2]"
1 9 ALA 0.016 0.011 13 0 "[ . 1 . 2]"
1 10 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ILE 0.030 0.004 13 0 "[ . 1 . 2]"
1 14 ARG 0.001 0.000 17 0 "[ . 1 . 2]"
1 15 TYR 0.066 0.009 9 0 "[ . 1 . 2]"
1 16 TRP 0.915 0.052 9 0 "[ . 1 . 2]"
1 17 SER 0.213 0.022 3 0 "[ . 1 . 2]"
1 18 ILE 0.148 0.022 3 0 "[ . 1 . 2]"
1 19 THR 0.105 0.017 9 0 "[ . 1 . 2]"
1 20 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ILE 0.028 0.014 8 0 "[ . 1 . 2]"
1 23 GLU 4.631 0.723 18 3 "[ . 1*- . + 2]"
1 24 TYR 4.603 0.723 18 3 "[ . 1*- . + 2]"
1 25 ASN 0.000 0.000 6 0 "[ . 1 . 2]"
1 26 LEU 0.000 0.000 6 0 "[ . 1 . 2]"
1 27 LYS 0.095 0.032 14 0 "[ . 1 . 2]"
1 28 ARG 0.063 0.016 15 0 "[ . 1 . 2]"
1 29 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ARG 0.000 0.000 1 0 "[ . 1 . 2]"
1 32 ARG 0.001 0.000 19 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 THR HA 1 2 SER H . . 3.580 3.525 3.305 3.583 0.003 11 0 "[ . 1 . 2]" 1
2 1 1 THR HA 1 4 ILE HB . . 4.040 3.853 3.439 4.040 . 0 0 "[ . 1 . 2]" 1
3 1 1 THR HB 1 2 SER H . . 3.700 3.074 2.844 3.702 0.002 11 0 "[ . 1 . 2]" 1
4 1 2 SER H 1 2 SER HB2 . . 3.670 2.523 2.032 3.665 . 0 0 "[ . 1 . 2]" 1
5 1 2 SER H 1 2 SER HB3 . . 3.670 3.052 2.295 3.535 . 0 0 "[ . 1 . 2]" 1
6 1 2 SER H 1 3 SER H . . 3.580 2.542 1.980 3.103 . 0 0 "[ . 1 . 2]" 1
7 1 2 SER HA 1 3 SER H . . 3.420 3.349 2.782 3.420 0.000 14 0 "[ . 1 . 2]" 1
8 1 2 SER HA 1 5 VAL H . . 4.510 3.557 3.115 4.355 . 0 0 "[ . 1 . 2]" 1
9 1 2 SER HA 1 5 VAL HB . . 3.830 3.442 2.583 3.831 0.001 2 0 "[ . 1 . 2]" 1
10 1 2 SER HA 1 5 VAL MG1 . . 6.530 4.681 3.913 5.126 . 0 0 "[ . 1 . 2]" 1
11 1 2 SER HA 1 5 VAL QG . . 6.150 3.210 2.610 3.983 . 0 0 "[ . 1 . 2]" 1
12 1 2 SER HA 1 5 VAL MG2 . . 6.530 3.339 2.621 5.122 . 0 0 "[ . 1 . 2]" 1
13 1 2 SER HA 1 6 HIS H . . 5.470 4.626 3.760 5.470 0.000 12 0 "[ . 1 . 2]" 1
14 1 3 SER H 1 3 SER HB2 . . 3.480 2.446 2.037 3.478 . 0 0 "[ . 1 . 2]" 1
15 1 3 SER H 1 3 SER HB3 . . 3.480 2.983 2.157 3.486 0.006 17 0 "[ . 1 . 2]" 1
16 1 3 SER H 1 4 ILE H . . 3.860 2.402 1.890 3.194 . 0 0 "[ . 1 . 2]" 1
17 1 3 SER HA 1 4 ILE H . . 3.480 3.405 2.791 3.579 0.099 17 0 "[ . 1 . 2]" 1
18 1 3 SER HA 1 5 VAL H . . 5.130 4.726 3.813 5.123 . 0 0 "[ . 1 . 2]" 1
19 1 3 SER HA 1 6 HIS H . . 4.380 3.777 3.136 4.331 . 0 0 "[ . 1 . 2]" 1
20 1 3 SER HA 1 6 HIS HB2 . . 4.040 3.347 2.369 4.026 . 0 0 "[ . 1 . 2]" 1
21 1 3 SER HA 1 6 HIS HB3 . . 4.040 3.496 2.656 4.040 0.000 17 0 "[ . 1 . 2]" 1
22 1 3 SER HA 1 6 HIS HD2 . . 5.500 4.912 3.305 5.500 . 0 0 "[ . 1 . 2]" 1
23 1 3 SER HA 1 7 LEU H . . 4.790 4.608 4.008 4.793 0.003 2 0 "[ . 1 . 2]" 1
24 1 4 ILE H 1 4 ILE HB . . 3.300 2.368 2.240 2.788 . 0 0 "[ . 1 . 2]" 1
25 1 4 ILE H 1 4 ILE HG12 . . 4.910 3.232 2.098 4.355 . 0 0 "[ . 1 . 2]" 1
26 1 4 ILE H 1 4 ILE QG . . 4.690 2.548 2.085 3.337 . 0 0 "[ . 1 . 2]" 1
27 1 4 ILE H 1 4 ILE HG13 . . 4.910 3.223 2.232 4.574 . 0 0 "[ . 1 . 2]" 1
28 1 4 ILE H 1 5 VAL H . . 3.760 2.511 2.164 2.790 . 0 0 "[ . 1 . 2]" 1
29 1 4 ILE HA 1 7 LEU H . . 3.830 3.514 3.269 3.735 . 0 0 "[ . 1 . 2]" 1
30 1 4 ILE HA 1 7 LEU QB . . 4.950 3.450 2.656 4.477 . 0 0 "[ . 1 . 2]" 1
31 1 4 ILE HA 1 7 LEU HG . . 3.980 3.409 2.272 3.976 . 0 0 "[ . 1 . 2]" 1
32 1 4 ILE HB 1 5 VAL H . . 3.480 2.536 2.279 3.068 . 0 0 "[ . 1 . 2]" 1
33 1 5 VAL H 1 5 VAL HB . . 3.390 2.391 2.079 2.525 . 0 0 "[ . 1 . 2]" 1
34 1 5 VAL H 1 6 HIS H . . 4.010 2.917 2.459 3.119 . 0 0 "[ . 1 . 2]" 1
35 1 5 VAL HA 1 7 LEU H . . 4.880 4.676 3.688 4.873 . 0 0 "[ . 1 . 2]" 1
36 1 5 VAL HA 1 8 CYS H . . 4.480 3.676 3.151 4.480 0.000 17 0 "[ . 1 . 2]" 1
37 1 5 VAL HA 1 8 CYS HB2 . . 4.110 2.877 2.000 4.111 0.001 13 0 "[ . 1 . 2]" 1
38 1 5 VAL HA 1 8 CYS HB3 . . 4.110 2.900 2.261 3.549 . 0 0 "[ . 1 . 2]" 1
39 1 5 VAL HA 1 9 ALA H . . 4.420 3.902 3.069 4.423 0.003 13 0 "[ . 1 . 2]" 1
40 1 5 VAL HB 1 6 HIS H . . 3.580 2.676 2.310 3.583 0.003 2 0 "[ . 1 . 2]" 1
41 1 5 VAL QG 1 6 HIS H . . 5.820 3.051 1.883 3.673 . 0 0 "[ . 1 . 2]" 1
42 1 5 VAL QG 1 6 HIS HA . . 8.090 3.324 2.757 3.935 . 0 0 "[ . 1 . 2]" 1
43 1 5 VAL MG1 1 6 HIS H . . 6.530 3.215 1.886 4.190 . 0 0 "[ . 1 . 2]" 1
44 1 5 VAL MG2 1 6 HIS H . . 6.530 3.941 3.800 4.159 . 0 0 "[ . 1 . 2]" 1
45 1 6 HIS H 1 6 HIS HB2 . . 3.300 2.241 2.017 2.813 . 0 0 "[ . 1 . 2]" 1
46 1 6 HIS H 1 6 HIS HB3 . . 3.300 2.789 2.146 3.219 . 0 0 "[ . 1 . 2]" 1
47 1 6 HIS H 1 6 HIS HD2 . . 5.500 4.967 3.867 5.439 . 0 0 "[ . 1 . 2]" 1
48 1 6 HIS HA 1 9 ALA H . . 4.290 3.836 3.420 4.282 . 0 0 "[ . 1 . 2]" 1
49 1 6 HIS HA 1 9 ALA MB . . 5.070 3.081 2.267 3.956 . 0 0 "[ . 1 . 2]" 1
50 1 6 HIS HA 1 10 ILE H . . 4.660 4.315 3.761 4.660 . 0 0 "[ . 1 . 2]" 1
51 1 6 HIS HB2 1 7 LEU H . . 4.010 3.572 3.114 4.011 0.001 13 0 "[ . 1 . 2]" 1
52 1 6 HIS HB3 1 7 LEU H . . 4.010 2.453 2.217 3.520 . 0 0 "[ . 1 . 2]" 1
53 1 7 LEU H 1 7 LEU HG . . 3.730 2.512 1.949 3.737 0.007 5 0 "[ . 1 . 2]" 1
54 1 7 LEU H 1 8 CYS H . . 3.550 2.976 1.975 3.481 . 0 0 "[ . 1 . 2]" 1
55 1 7 LEU HA 1 7 LEU MD1 . . 4.730 3.723 2.412 3.926 . 0 0 "[ . 1 . 2]" 1
56 1 7 LEU HA 1 7 LEU MD2 . . 4.730 2.835 1.972 3.925 . 0 0 "[ . 1 . 2]" 1
57 1 7 LEU HA 1 7 LEU HG . . 3.610 3.255 2.756 3.641 0.031 5 0 "[ . 1 . 2]" 1
58 1 7 LEU HA 1 10 ILE H . . 4.660 3.707 2.912 4.400 . 0 0 "[ . 1 . 2]" 1
59 1 7 LEU HA 1 10 ILE HB . . 3.610 2.835 2.000 3.572 . 0 0 "[ . 1 . 2]" 1
60 1 7 LEU HA 1 10 ILE MD . . 5.720 2.722 1.981 4.613 . 0 0 "[ . 1 . 2]" 1
61 1 7 LEU QB 1 8 CYS H . . 5.480 3.086 2.375 4.108 . 0 0 "[ . 1 . 2]" 1
62 1 7 LEU QD 1 8 CYS H . . 7.690 3.886 2.734 4.477 . 0 0 "[ . 1 . 2]" 1
63 1 7 LEU HG 1 8 CYS H . . 5.500 4.023 1.975 5.079 . 0 0 "[ . 1 . 2]" 1
64 1 8 CYS H 1 8 CYS HB2 . . 3.700 2.570 2.071 3.565 . 0 0 "[ . 1 . 2]" 1
65 1 8 CYS H 1 8 CYS QB . . 3.470 2.306 2.045 2.807 . 0 0 "[ . 1 . 2]" 1
66 1 8 CYS H 1 8 CYS HB3 . . 3.700 2.953 2.368 3.657 . 0 0 "[ . 1 . 2]" 1
67 1 8 CYS H 1 9 ALA H . . 4.420 2.831 2.260 3.094 . 0 0 "[ . 1 . 2]" 1
68 1 8 CYS H 1 9 ALA MB . . 6.530 4.216 3.563 4.533 . 0 0 "[ . 1 . 2]" 1
69 1 8 CYS HA 1 11 SER H . . 3.950 3.590 3.317 3.905 . 0 0 "[ . 1 . 2]" 1
70 1 8 CYS HA 1 11 SER HB2 . . 5.000 3.546 2.423 4.158 . 0 0 "[ . 1 . 2]" 1
71 1 8 CYS HA 1 11 SER HB3 . . 5.000 3.786 2.430 4.718 . 0 0 "[ . 1 . 2]" 1
72 1 8 CYS QB 1 9 ALA H . . 3.690 2.378 2.137 3.445 . 0 0 "[ . 1 . 2]" 1
73 1 8 CYS HB2 1 9 ALA H . . 3.920 3.418 2.603 3.853 . 0 0 "[ . 1 . 2]" 1
74 1 8 CYS HB3 1 9 ALA H . . 3.920 2.486 2.165 3.931 0.011 13 0 "[ . 1 . 2]" 1
75 1 9 ALA H 1 10 ILE H . . 3.950 3.021 2.644 3.218 . 0 0 "[ . 1 . 2]" 1
76 1 9 ALA HA 1 12 LEU H . . 4.880 3.956 3.455 4.755 . 0 0 "[ . 1 . 2]" 1
77 1 9 ALA HA 1 12 LEU HB2 . . 4.760 2.833 2.005 4.335 . 0 0 "[ . 1 . 2]" 1
78 1 9 ALA HA 1 12 LEU QB . . 4.390 2.341 1.911 2.807 . 0 0 "[ . 1 . 2]" 1
79 1 9 ALA HA 1 12 LEU HB3 . . 4.760 2.799 2.010 3.552 . 0 0 "[ . 1 . 2]" 1
80 1 9 ALA HA 1 12 LEU QD . . 7.570 2.882 2.105 4.330 . 0 0 "[ . 1 . 2]" 1
81 1 9 ALA HA 1 12 LEU HG . . 5.500 4.647 3.138 5.438 . 0 0 "[ . 1 . 2]" 1
82 1 9 ALA MB 1 13 ILE MD . . 7.560 3.304 1.949 4.696 . 0 0 "[ . 1 . 2]" 1
83 1 10 ILE H 1 10 ILE HB . . 3.390 2.371 2.084 2.494 . 0 0 "[ . 1 . 2]" 1
84 1 10 ILE H 1 10 ILE HG12 . . 4.790 3.494 2.059 4.584 . 0 0 "[ . 1 . 2]" 1
85 1 10 ILE H 1 10 ILE QG . . 4.460 2.226 1.948 3.776 . 0 0 "[ . 1 . 2]" 1
86 1 10 ILE H 1 10 ILE HG13 . . 4.790 2.390 1.959 4.020 . 0 0 "[ . 1 . 2]" 1
87 1 10 ILE H 1 10 ILE MG . . 4.700 3.649 2.709 3.716 . 0 0 "[ . 1 . 2]" 1
88 1 10 ILE H 1 11 SER H . . 3.860 2.973 2.753 3.236 . 0 0 "[ . 1 . 2]" 1
89 1 10 ILE HA 1 13 ILE MD . . 5.380 3.331 2.009 4.517 . 0 0 "[ . 1 . 2]" 1
90 1 10 ILE HB 1 11 SER H . . 3.700 2.622 2.266 3.694 . 0 0 "[ . 1 . 2]" 1
91 1 10 ILE QG 1 11 SER H . . 5.350 4.217 4.074 4.400 . 0 0 "[ . 1 . 2]" 1
92 1 10 ILE HG12 1 11 SER H . . 5.500 5.032 4.451 5.275 . 0 0 "[ . 1 . 2]" 1
93 1 10 ILE HG13 1 11 SER H . . 5.500 4.564 4.293 5.099 . 0 0 "[ . 1 . 2]" 1
94 1 10 ILE MG 1 11 SER H . . 6.000 3.073 1.957 3.507 . 0 0 "[ . 1 . 2]" 1
95 1 10 ILE MG 1 11 SER HA . . 6.340 3.377 2.916 3.662 . 0 0 "[ . 1 . 2]" 1
96 1 11 SER H 1 11 SER HB2 . . 3.580 2.344 2.134 2.794 . 0 0 "[ . 1 . 2]" 1
97 1 11 SER H 1 11 SER HB3 . . 3.580 3.124 2.293 3.551 . 0 0 "[ . 1 . 2]" 1
98 1 11 SER H 1 12 LEU H . . 3.730 3.194 2.935 3.717 . 0 0 "[ . 1 . 2]" 1
99 1 11 SER HA 1 14 ARG QB . . 5.230 3.243 2.376 4.053 . 0 0 "[ . 1 . 2]" 1
100 1 11 SER HA 1 15 TYR H . . 4.660 4.357 3.932 4.660 . 0 0 "[ . 1 . 2]" 1
101 1 11 SER HA 1 15 TYR QD . . 7.640 3.061 2.000 4.444 . 0 0 "[ . 1 . 2]" 1
102 1 11 SER HA 1 15 TYR QE . . 7.630 3.941 2.325 4.975 . 0 0 "[ . 1 . 2]" 1
103 1 11 SER QB 1 15 TYR QD . . 8.520 3.444 2.611 4.412 . 0 0 "[ . 1 . 2]" 1
104 1 11 SER QB 1 15 TYR QE . . 8.510 3.806 2.767 4.964 . 0 0 "[ . 1 . 2]" 1
105 1 12 LEU H 1 12 LEU HB2 . . 3.760 2.733 2.001 3.580 . 0 0 "[ . 1 . 2]" 1
106 1 12 LEU H 1 12 LEU QB . . 3.500 2.381 1.983 2.896 . 0 0 "[ . 1 . 2]" 1
107 1 12 LEU H 1 12 LEU HB3 . . 3.760 2.748 2.270 3.249 . 0 0 "[ . 1 . 2]" 1
108 1 12 LEU H 1 12 LEU HG . . 4.820 4.468 4.174 4.790 . 0 0 "[ . 1 . 2]" 1
109 1 12 LEU H 1 13 ILE H . . 3.610 2.558 2.035 3.231 . 0 0 "[ . 1 . 2]" 1
110 1 12 LEU HA 1 15 TYR H . . 4.290 3.531 3.081 3.848 . 0 0 "[ . 1 . 2]" 1
111 1 12 LEU HA 1 15 TYR HB2 . . 4.760 2.715 2.342 3.208 . 0 0 "[ . 1 . 2]" 1
112 1 12 LEU HA 1 15 TYR HB3 . . 4.760 3.954 3.374 4.540 . 0 0 "[ . 1 . 2]" 1
113 1 12 LEU HA 1 15 TYR QD . . 7.640 4.042 2.644 4.815 . 0 0 "[ . 1 . 2]" 1
114 1 12 LEU HA 1 15 TYR QE . . 7.630 6.111 4.881 6.941 . 0 0 "[ . 1 . 2]" 1
115 1 12 LEU QB 1 13 ILE H . . 5.420 2.446 2.106 3.940 . 0 0 "[ . 1 . 2]" 1
116 1 12 LEU HG 1 13 ILE H . . 5.250 4.146 2.654 4.965 . 0 0 "[ . 1 . 2]" 1
117 1 13 ILE H 1 13 ILE HB . . 3.330 2.414 2.207 2.703 . 0 0 "[ . 1 . 2]" 1
118 1 13 ILE H 1 13 ILE HG12 . . 5.040 3.656 2.038 4.695 . 0 0 "[ . 1 . 2]" 1
119 1 13 ILE H 1 13 ILE QG . . 4.600 2.432 1.941 3.539 . 0 0 "[ . 1 . 2]" 1
120 1 13 ILE H 1 13 ILE HG13 . . 5.040 2.534 1.951 3.661 . 0 0 "[ . 1 . 2]" 1
121 1 13 ILE H 1 14 ARG H . . 3.140 2.972 1.973 3.140 0.000 17 0 "[ . 1 . 2]" 1
122 1 13 ILE HA 1 16 TRP QB . . 5.260 2.256 1.975 2.955 . 0 0 "[ . 1 . 2]" 1
123 1 13 ILE HA 1 16 TRP HD1 . . 5.500 4.382 3.823 5.503 0.003 8 0 "[ . 1 . 2]" 1
124 1 13 ILE HA 1 16 TRP HE3 . . 5.500 5.473 5.176 5.504 0.004 13 0 "[ . 1 . 2]" 1
125 1 14 ARG H 1 14 ARG HB2 . . 3.860 2.202 2.030 2.498 . 0 0 "[ . 1 . 2]" 1
126 1 14 ARG H 1 14 ARG QB . . 3.550 2.150 2.011 2.452 . 0 0 "[ . 1 . 2]" 1
127 1 14 ARG H 1 14 ARG HB3 . . 3.860 3.140 2.596 3.564 . 0 0 "[ . 1 . 2]" 1
128 1 14 ARG H 1 14 ARG HG2 . . 5.500 3.984 2.128 4.665 . 0 0 "[ . 1 . 2]" 1
129 1 14 ARG H 1 14 ARG HG3 . . 5.500 3.799 2.134 4.391 . 0 0 "[ . 1 . 2]" 1
130 1 14 ARG H 1 15 TYR H . . 3.980 2.815 2.528 2.938 . 0 0 "[ . 1 . 2]" 1
131 1 14 ARG H 1 15 TYR QD . . 7.640 4.440 4.006 5.104 . 0 0 "[ . 1 . 2]" 1
132 1 14 ARG HA 1 17 SER QB . . 6.880 5.843 4.788 6.181 . 0 0 "[ . 1 . 2]" 1
133 1 14 ARG QD 1 15 TYR QE . . 8.510 4.767 2.529 6.200 . 0 0 "[ . 1 . 2]" 1
134 1 15 TYR H 1 15 TYR HB2 . . 3.830 2.158 1.989 2.332 . 0 0 "[ . 1 . 2]" 1
135 1 15 TYR H 1 15 TYR QB . . 3.660 2.136 1.974 2.302 . 0 0 "[ . 1 . 2]" 1
136 1 15 TYR H 1 15 TYR HB3 . . 3.830 3.436 3.308 3.565 . 0 0 "[ . 1 . 2]" 1
137 1 15 TYR H 1 16 TRP H . . 3.700 2.793 2.112 3.260 . 0 0 "[ . 1 . 2]" 1
138 1 15 TYR HA 1 18 ILE HB . . 4.110 4.113 4.110 4.119 0.009 9 0 "[ . 1 . 2]" 1
139 1 15 TYR HA 1 18 ILE MG . . 6.530 4.526 3.545 5.169 . 0 0 "[ . 1 . 2]" 1
140 1 15 TYR HB2 1 16 TRP H . . 4.850 4.054 3.099 4.317 . 0 0 "[ . 1 . 2]" 1
141 1 15 TYR HB3 1 16 TRP H . . 4.850 4.346 3.662 4.499 . 0 0 "[ . 1 . 2]" 1
142 1 15 TYR QD 1 16 TRP H . . 7.640 4.919 4.519 5.045 . 0 0 "[ . 1 . 2]" 1
143 1 16 TRP H 1 16 TRP HB2 . . 3.760 3.414 3.116 3.599 . 0 0 "[ . 1 . 2]" 1
144 1 16 TRP H 1 16 TRP QB . . 3.550 2.309 2.024 2.483 . 0 0 "[ . 1 . 2]" 1
145 1 16 TRP H 1 16 TRP HB3 . . 3.760 2.353 2.042 2.559 . 0 0 "[ . 1 . 2]" 1
146 1 16 TRP H 1 16 TRP HD1 . . 5.500 3.291 2.372 4.494 . 0 0 "[ . 1 . 2]" 1
147 1 16 TRP H 1 16 TRP HE3 . . 5.500 5.429 5.302 5.538 0.038 5 0 "[ . 1 . 2]" 1
148 1 16 TRP H 1 17 SER H . . 4.510 3.234 2.211 4.514 0.004 15 0 "[ . 1 . 2]" 1
149 1 16 TRP HA 1 16 TRP HD1 . . 4.450 4.477 4.450 4.502 0.052 9 0 "[ . 1 . 2]" 1
150 1 16 TRP HA 1 16 TRP HE3 . . 4.070 3.613 2.887 4.079 0.009 18 0 "[ . 1 . 2]" 1
151 1 16 TRP HA 1 19 THR H . . 4.630 3.799 3.579 4.109 . 0 0 "[ . 1 . 2]" 1
152 1 16 TRP HA 1 19 THR HB . . 5.200 4.279 3.555 5.201 0.001 7 0 "[ . 1 . 2]" 1
153 1 16 TRP HA 1 19 THR MG . . 6.530 4.802 2.748 5.446 . 0 0 "[ . 1 . 2]" 1
154 1 16 TRP HB2 1 17 SER H . . 4.140 3.937 3.582 4.161 0.021 7 0 "[ . 1 . 2]" 1
155 1 16 TRP HB3 1 17 SER H . . 4.140 3.727 3.464 3.784 . 0 0 "[ . 1 . 2]" 1
156 1 16 TRP HD1 1 17 SER H . . 5.500 2.899 2.094 3.399 . 0 0 "[ . 1 . 2]" 1
157 1 16 TRP HD1 1 17 SER HA . . 5.500 4.458 3.948 4.844 . 0 0 "[ . 1 . 2]" 1
158 1 16 TRP HE3 1 17 SER H . . 5.500 4.471 3.481 5.407 . 0 0 "[ . 1 . 2]" 1
159 1 16 TRP HE3 1 17 SER HA . . 5.500 5.010 4.521 5.511 0.011 8 0 "[ . 1 . 2]" 1
160 1 16 TRP HE3 1 19 THR H . . 5.500 5.504 5.482 5.517 0.017 9 0 "[ . 1 . 2]" 1
161 1 16 TRP HE3 1 19 THR HB . . 5.500 4.917 4.470 5.508 0.008 7 0 "[ . 1 . 2]" 1
162 1 17 SER H 1 17 SER HB2 . . 3.830 2.617 2.174 3.126 . 0 0 "[ . 1 . 2]" 1
163 1 17 SER H 1 17 SER QB . . 3.630 2.488 2.108 2.966 . 0 0 "[ . 1 . 2]" 1
164 1 17 SER H 1 17 SER HB3 . . 3.830 3.160 2.505 3.830 . 0 0 "[ . 1 . 2]" 1
165 1 17 SER H 1 18 ILE H . . 4.110 3.354 2.615 4.041 . 0 0 "[ . 1 . 2]" 1
166 1 17 SER HA 1 18 ILE HB . . 5.100 4.863 4.508 5.122 0.022 3 0 "[ . 1 . 2]" 1
167 1 17 SER HA 1 20 GLN QG . . 6.380 4.609 3.106 5.691 . 0 0 "[ . 1 . 2]" 1
168 1 18 ILE H 1 18 ILE HB . . 3.450 2.947 2.704 3.286 . 0 0 "[ . 1 . 2]" 1
169 1 18 ILE H 1 19 THR H . . 3.610 1.897 1.890 1.900 . 0 0 "[ . 1 . 2]" 1
170 1 18 ILE HA 1 21 ALA H . . 4.140 3.596 3.257 3.869 . 0 0 "[ . 1 . 2]" 1
171 1 18 ILE HA 1 21 ALA MB . . 5.350 3.562 2.927 4.029 . 0 0 "[ . 1 . 2]" 1
172 1 18 ILE HB 1 19 THR H . . 3.860 3.245 2.781 3.671 . 0 0 "[ . 1 . 2]" 1
173 1 18 ILE MG 1 19 THR HA . . 6.530 3.007 2.840 3.220 . 0 0 "[ . 1 . 2]" 1
174 1 19 THR H 1 19 THR HB . . 3.610 2.299 2.088 3.483 . 0 0 "[ . 1 . 2]" 1
175 1 19 THR HA 1 22 ILE HB . . 3.670 2.469 2.008 3.667 . 0 0 "[ . 1 . 2]" 1
176 1 19 THR HB 1 20 GLN H . . 3.830 3.129 2.451 3.829 . 0 0 "[ . 1 . 2]" 1
177 1 19 THR HB 1 22 ILE MD . . 6.530 4.202 3.284 5.436 . 0 0 "[ . 1 . 2]" 1
178 1 20 GLN H 1 20 GLN HB2 . . 3.670 2.335 2.033 3.548 . 0 0 "[ . 1 . 2]" 1
179 1 20 GLN H 1 20 GLN HB3 . . 3.670 3.296 2.514 3.564 . 0 0 "[ . 1 . 2]" 1
180 1 20 GLN H 1 21 ALA H . . 3.610 2.867 2.418 3.068 . 0 0 "[ . 1 . 2]" 1
181 1 20 GLN HA 1 24 TYR QD . . 7.640 5.035 2.232 6.744 . 0 0 "[ . 1 . 2]" 1
182 1 20 GLN HB2 1 21 ALA H . . 4.040 3.242 2.470 4.036 . 0 0 "[ . 1 . 2]" 1
183 1 20 GLN HB3 1 21 ALA H . . 4.040 3.458 2.614 4.034 . 0 0 "[ . 1 . 2]" 1
184 1 21 ALA H 1 22 ILE H . . 3.700 3.184 2.297 3.696 . 0 0 "[ . 1 . 2]" 1
185 1 21 ALA H 1 22 ILE HA . . 4.910 4.841 4.546 4.909 . 0 0 "[ . 1 . 2]" 1
186 1 21 ALA H 1 22 ILE QG . . 6.380 4.084 2.930 5.573 . 0 0 "[ . 1 . 2]" 1
187 1 21 ALA HA 1 24 TYR HB2 . . 4.260 3.109 2.321 4.196 . 0 0 "[ . 1 . 2]" 1
188 1 21 ALA HA 1 24 TYR QB . . 4.070 2.895 2.244 3.511 . 0 0 "[ . 1 . 2]" 1
189 1 21 ALA HA 1 24 TYR HB3 . . 4.260 3.849 2.783 4.258 . 0 0 "[ . 1 . 2]" 1
190 1 21 ALA HA 1 25 ASN H . . 4.320 3.608 2.965 4.315 . 0 0 "[ . 1 . 2]" 1
191 1 21 ALA HA 1 25 ASN QD . . 6.370 4.496 3.887 5.265 . 0 0 "[ . 1 . 2]" 1
192 1 21 ALA MB 1 22 ILE HA . . 6.530 4.097 3.664 4.288 . 0 0 "[ . 1 . 2]" 1
193 1 22 ILE H 1 22 ILE HB . . 3.390 2.711 2.453 3.361 . 0 0 "[ . 1 . 2]" 1
194 1 22 ILE H 1 22 ILE HG12 . . 5.000 4.203 3.190 4.762 . 0 0 "[ . 1 . 2]" 1
195 1 22 ILE H 1 22 ILE QG . . 4.580 3.296 1.937 4.128 . 0 0 "[ . 1 . 2]" 1
196 1 22 ILE H 1 22 ILE HG13 . . 5.000 3.533 1.953 4.525 . 0 0 "[ . 1 . 2]" 1
197 1 22 ILE H 1 23 GLU H . . 3.890 2.481 1.904 3.904 0.014 8 0 "[ . 1 . 2]" 1
198 1 22 ILE HA 1 22 ILE MD . . 4.760 3.638 2.015 3.808 . 0 0 "[ . 1 . 2]" 1
199 1 22 ILE HA 1 25 ASN HB2 . . 4.450 3.970 2.763 4.448 . 0 0 "[ . 1 . 2]" 1
200 1 22 ILE HA 1 25 ASN HB3 . . 4.450 4.127 3.566 4.421 . 0 0 "[ . 1 . 2]" 1
201 1 22 ILE HB 1 23 GLU H . . 3.700 2.780 2.187 3.695 . 0 0 "[ . 1 . 2]" 1
202 1 22 ILE QG 1 23 GLU H . . 6.380 4.165 3.972 4.297 . 0 0 "[ . 1 . 2]" 1
203 1 23 GLU H 1 23 GLU HG2 . . 5.500 3.987 2.286 4.778 . 0 0 "[ . 1 . 2]" 1
204 1 23 GLU H 1 23 GLU HG3 . . 5.500 3.834 2.026 4.671 . 0 0 "[ . 1 . 2]" 1
205 1 23 GLU H 1 24 TYR HA . . 4.880 5.101 4.751 5.603 0.723 18 3 "[ . 1*- . + 2]" 1
206 1 23 GLU HA 1 26 LEU H . . 3.760 3.460 3.185 3.646 . 0 0 "[ . 1 . 2]" 1
207 1 23 GLU HA 1 26 LEU QB . . 4.980 2.789 1.952 4.410 . 0 0 "[ . 1 . 2]" 1
208 1 23 GLU HA 1 26 LEU HG . . 5.500 4.752 2.231 5.453 . 0 0 "[ . 1 . 2]" 1
209 1 23 GLU HA 1 27 LYS H . . 8.000 5.048 3.561 6.457 . 0 0 "[ . 1 . 2]" 1
210 1 24 TYR H 1 24 TYR HB2 . . 3.610 2.059 1.950 2.511 . 0 0 "[ . 1 . 2]" 1
211 1 24 TYR H 1 24 TYR QB . . 3.440 2.029 1.922 2.456 . 0 0 "[ . 1 . 2]" 1
212 1 24 TYR H 1 24 TYR HB3 . . 3.610 3.225 2.478 3.484 . 0 0 "[ . 1 . 2]" 1
213 1 24 TYR H 1 25 ASN H . . 3.760 2.973 2.716 3.154 . 0 0 "[ . 1 . 2]" 1
214 1 24 TYR QB 1 25 ASN H . . 3.740 2.397 2.067 2.771 . 0 0 "[ . 1 . 2]" 1
215 1 24 TYR QB 1 25 ASN HA . . 5.300 3.682 3.537 3.968 . 0 0 "[ . 1 . 2]" 1
216 1 24 TYR HB2 1 25 ASN H . . 3.980 2.832 2.390 3.714 . 0 0 "[ . 1 . 2]" 1
217 1 24 TYR HB3 1 25 ASN H . . 3.980 2.813 2.084 3.646 . 0 0 "[ . 1 . 2]" 1
218 1 24 TYR QD 1 25 ASN H . . 7.640 4.216 2.897 4.610 . 0 0 "[ . 1 . 2]" 1
219 1 24 TYR QD 1 25 ASN HA . . 7.640 4.993 2.372 5.755 . 0 0 "[ . 1 . 2]" 1
220 1 24 TYR QD 1 25 ASN QD . . 8.510 5.650 3.881 6.758 . 0 0 "[ . 1 . 2]" 1
221 1 25 ASN H 1 25 ASN HB2 . . 3.700 2.166 2.034 2.354 . 0 0 "[ . 1 . 2]" 1
222 1 25 ASN H 1 25 ASN QB . . 3.480 2.110 2.010 2.280 . 0 0 "[ . 1 . 2]" 1
223 1 25 ASN H 1 25 ASN HB3 . . 3.700 2.952 2.697 3.283 . 0 0 "[ . 1 . 2]" 1
224 1 25 ASN H 1 26 LEU H . . 2.960 2.851 2.610 2.960 . 6 0 "[ . 1 . 2]" 1
225 1 25 ASN HA 1 27 LYS H . . 5.280 4.450 3.906 5.121 . 0 0 "[ . 1 . 2]" 1
226 1 25 ASN HA 1 28 ARG HB2 . . 7.000 5.114 2.543 6.969 . 0 0 "[ . 1 . 2]" 1
227 1 25 ASN HA 1 28 ARG HB3 . . 7.000 5.319 3.612 6.889 . 0 0 "[ . 1 . 2]" 1
228 1 25 ASN QB 1 26 LEU H . . 4.270 2.554 2.020 3.852 . 0 0 "[ . 1 . 2]" 1
229 1 25 ASN HB2 1 26 LEU H . . 4.480 3.540 2.914 4.452 . 0 0 "[ . 1 . 2]" 1
230 1 25 ASN HB3 1 26 LEU H . . 4.480 2.663 2.039 4.218 . 0 0 "[ . 1 . 2]" 1
231 1 26 LEU H 1 26 LEU HG . . 4.720 3.903 2.030 4.589 . 0 0 "[ . 1 . 2]" 1
232 1 26 LEU H 1 27 LYS H . . 3.730 3.175 2.293 3.660 . 0 0 "[ . 1 . 2]" 1
233 1 26 LEU HA 1 26 LEU HG . . 3.790 2.886 2.127 3.691 . 0 0 "[ . 1 . 2]" 1
234 1 26 LEU QD 1 27 LYS H . . 8.100 3.718 2.782 4.432 . 0 0 "[ . 1 . 2]" 1
235 1 27 LYS H 1 27 LYS HB2 . . 3.860 3.041 2.285 3.620 . 0 0 "[ . 1 . 2]" 1
236 1 27 LYS H 1 27 LYS QB . . 3.510 2.675 2.214 3.226 . 0 0 "[ . 1 . 2]" 1
237 1 27 LYS H 1 27 LYS HB3 . . 3.860 3.117 2.354 3.892 0.032 14 0 "[ . 1 . 2]" 1
238 1 27 LYS H 1 27 LYS HG2 . . 5.500 4.422 2.360 5.293 . 0 0 "[ . 1 . 2]" 1
239 1 27 LYS H 1 27 LYS HG3 . . 5.500 4.475 2.764 5.226 . 0 0 "[ . 1 . 2]" 1
240 1 27 LYS H 1 28 ARG H . . 3.790 3.484 2.622 3.806 0.016 15 0 "[ . 1 . 2]" 1
241 1 27 LYS HA 1 28 ARG H . . 3.300 2.566 2.177 3.249 . 0 0 "[ . 1 . 2]" 1
242 1 28 ARG H 1 28 ARG HB2 . . 3.730 3.007 2.100 3.719 . 0 0 "[ . 1 . 2]" 1
243 1 28 ARG H 1 28 ARG QB . . 3.480 2.648 2.060 2.996 . 0 0 "[ . 1 . 2]" 1
244 1 28 ARG H 1 28 ARG HB3 . . 3.730 3.181 2.412 3.729 . 0 0 "[ . 1 . 2]" 1
245 1 28 ARG HA 1 29 THR H . . 3.270 2.351 2.225 2.593 . 0 0 "[ . 1 . 2]" 1
246 1 28 ARG HB2 1 28 ARG QH1 . . 6.370 3.765 1.991 5.137 . 0 0 "[ . 1 . 2]" 1
247 1 28 ARG HB3 1 28 ARG QH1 . . 6.370 3.700 1.945 5.275 . 0 0 "[ . 1 . 2]" 1
248 1 28 ARG QG 1 29 THR H . . 6.380 2.996 1.924 4.170 . 0 0 "[ . 1 . 2]" 1
249 1 29 THR H 1 29 THR HB . . 3.520 3.225 2.485 3.520 . 0 0 "[ . 1 . 2]" 1
250 1 29 THR MG 1 30 PRO HD2 . . 6.530 3.678 1.796 4.820 . 0 0 "[ . 1 . 2]" 1
251 1 29 THR MG 1 30 PRO QD . . 6.390 3.440 1.780 4.136 . 0 0 "[ . 1 . 2]" 1
252 1 29 THR MG 1 30 PRO HD3 . . 6.530 4.235 2.920 4.507 . 0 0 "[ . 1 . 2]" 1
253 1 30 PRO HA 1 31 ARG H . . 3.080 2.342 2.150 2.587 . 0 0 "[ . 1 . 2]" 1
254 1 31 ARG H 1 31 ARG HB2 . . 3.830 3.282 2.665 3.829 . 0 0 "[ . 1 . 2]" 1
255 1 31 ARG H 1 31 ARG QB . . 3.570 2.904 2.465 3.211 . 0 0 "[ . 1 . 2]" 1
256 1 31 ARG H 1 31 ARG HB3 . . 3.830 3.336 2.903 3.803 . 0 0 "[ . 1 . 2]" 1
257 1 31 ARG H 1 32 ARG H . . 4.200 3.851 2.953 4.200 0.000 1 0 "[ . 1 . 2]" 1
258 1 31 ARG HA 1 32 ARG H . . 3.240 2.290 2.227 2.661 . 0 0 "[ . 1 . 2]" 1
259 1 32 ARG H 1 32 ARG HB2 . . 4.070 3.025 2.061 4.070 0.000 19 0 "[ . 1 . 2]" 1
260 1 32 ARG H 1 32 ARG QB . . 3.880 2.623 2.037 3.343 . 0 0 "[ . 1 . 2]" 1
261 1 32 ARG H 1 32 ARG HB3 . . 4.070 3.161 2.412 4.025 . 0 0 "[ . 1 . 2]" 1
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