NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
572651 |
2mgu   |
19604 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mgu
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 259
_Distance_constraint_stats_list.Viol_count 632
_Distance_constraint_stats_list.Viol_total 288.541
_Distance_constraint_stats_list.Viol_max 0.101
_Distance_constraint_stats_list.Viol_rms 0.0105
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0028
_Distance_constraint_stats_list.Viol_average_violations_only 0.0228
_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 15 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LEU 0.085 0.040 5 0 "[ . 1 . 2]"
1 19 PHE 0.339 0.031 5 0 "[ . 1 . 2]"
1 35 VAL 0.061 0.021 5 0 "[ . 1 . 2]"
1 36 MET 0.046 0.034 11 0 "[ . 1 . 2]"
1 38 SER 0.307 0.036 11 0 "[ . 1 . 2]"
1 39 LEU 1.316 0.080 16 0 "[ . 1 . 2]"
1 47 GLU 0.101 0.037 14 0 "[ . 1 . 2]"
1 51 MET 0.853 0.075 16 0 "[ . 1 . 2]"
1 52 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 VAL 0.596 0.057 9 0 "[ . 1 . 2]"
1 63 ILE 0.015 0.015 20 0 "[ . 1 . 2]"
1 68 PHE 0.143 0.031 9 0 "[ . 1 . 2]"
1 71 MET 0.289 0.033 16 0 "[ . 1 . 2]"
1 72 MET 0.330 0.052 13 0 "[ . 1 . 2]"
1 74 ARG 0.064 0.029 11 0 "[ . 1 . 2]"
1 88 ALA 0.026 0.008 20 0 "[ . 1 . 2]"
1 92 PHE 0.006 0.005 11 0 "[ . 1 . 2]"
1 100 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 105 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 108 VAL 0.032 0.008 13 0 "[ . 1 . 2]"
1 109 MET 0.145 0.026 18 0 "[ . 1 . 2]"
1 112 LEU 0.009 0.009 13 0 "[ . 1 . 2]"
1 114 GLU 0.008 0.006 7 0 "[ . 1 . 2]"
1 116 LEU 0.016 0.005 16 0 "[ . 1 . 2]"
1 120 GLU 0.088 0.015 14 0 "[ . 1 . 2]"
1 123 GLU 0.061 0.018 14 0 "[ . 1 . 2]"
1 124 MET 0.468 0.040 14 0 "[ . 1 . 2]"
1 125 ILE 0.704 0.061 18 0 "[ . 1 . 2]"
1 127 GLU 0.828 0.046 18 0 "[ . 1 . 2]"
1 128 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 136 VAL 0.076 0.016 14 0 "[ . 1 . 2]"
1 141 PHE 0.009 0.005 4 0 "[ . 1 . 2]"
1 144 MET 0.004 0.004 9 0 "[ . 1 . 2]"
1 145 MET 0.111 0.022 20 0 "[ . 1 . 2]"
2 6 LEU 0.926 0.096 7 0 "[ . 1 . 2]"
2 7 ASP 0.244 0.088 18 0 "[ . 1 . 2]"
2 8 LYS 0.212 0.018 14 0 "[ . 1 . 2]"
2 9 TRP 2.029 0.061 18 0 "[ . 1 . 2]"
2 10 GLU 0.008 0.004 16 0 "[ . 1 . 2]"
2 11 LYS 0.045 0.011 18 0 "[ . 1 . 2]"
2 12 ILE 0.116 0.015 16 0 "[ . 1 . 2]"
2 13 ARG 0.129 0.036 20 0 "[ . 1 . 2]"
2 14 LEU 0.029 0.008 20 0 "[ . 1 . 2]"
2 22 TYR 1.480 0.075 16 0 "[ . 1 . 2]"
2 23 LYS 0.101 0.037 14 0 "[ . 1 . 2]"
2 24 LEU 1.092 0.085 13 0 "[ . 1 . 2]"
2 25 LYS 0.816 0.101 16 0 "[ . 1 . 2]"
2 26 HIS 1.147 0.074 11 0 "[ . 1 . 2]"
2 27 ILE 3.675 0.101 16 0 "[ . 1 . 2]"
2 28 VAL 2.005 0.101 16 0 "[ . 1 . 2]"
2 29 TRP 2.081 0.074 11 0 "[ . 1 . 2]"
2 30 ALA 1.611 0.101 16 0 "[ . 1 . 2]"
2 31 SER 1.232 0.063 11 0 "[ . 1 . 2]"
2 32 ARG 1.113 0.067 9 0 "[ . 1 . 2]"
2 33 GLU 0.049 0.025 18 0 "[ . 1 . 2]"
2 34 LEU 0.372 0.036 11 0 "[ . 1 . 2]"
2 35 GLU 0.000 0.000 . 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 ALA MB 2 28 VAL MG1 . . 3.300 2.375 1.925 2.874 . 0 0 "[ . 1 . 2]" 1
2 1 18 LEU MD2 2 28 VAL MG1 . . 5.000 4.179 3.741 4.592 . 0 0 "[ . 1 . 2]" 1
3 1 18 LEU MD2 2 32 ARG HA . . 5.000 4.686 3.813 5.040 0.040 5 0 "[ . 1 . 2]" 1
4 1 19 PHE QD 2 24 LEU MD1 . . 5.000 4.844 4.264 5.012 0.012 2 0 "[ . 1 . 2]" 1
5 1 19 PHE QD 2 27 ILE MG . . 4.000 4.007 3.970 4.031 0.031 5 0 "[ . 1 . 2]" 1
6 1 19 PHE QD 2 28 VAL HA . . 5.000 4.642 4.328 4.917 . 0 0 "[ . 1 . 2]" 1
7 1 19 PHE QD 2 28 VAL MG1 . . 5.000 4.362 3.953 4.907 . 0 0 "[ . 1 . 2]" 1
8 1 19 PHE QD 2 28 VAL MG2 . . 4.000 3.970 3.772 4.022 0.022 5 0 "[ . 1 . 2]" 1
9 1 19 PHE QE 2 24 LEU MD1 . . 5.000 4.246 3.602 4.453 . 0 0 "[ . 1 . 2]" 1
10 1 19 PHE QE 2 27 ILE MG . . 3.300 2.058 1.939 2.233 . 0 0 "[ . 1 . 2]" 1
11 1 19 PHE QE 2 28 VAL HA . . 2.700 2.369 2.014 2.675 . 0 0 "[ . 1 . 2]" 1
12 1 19 PHE QE 2 28 VAL MG1 . . 4.000 2.804 2.416 3.386 . 0 0 "[ . 1 . 2]" 1
13 1 19 PHE QE 2 28 VAL MG2 . . 3.300 2.489 1.980 2.857 . 0 0 "[ . 1 . 2]" 1
14 1 19 PHE QE 2 31 SER QB . . 5.000 3.739 3.145 4.371 . 0 0 "[ . 1 . 2]" 1
15 1 19 PHE HZ 2 27 ILE MG . . 3.300 2.229 2.025 2.433 . 0 0 "[ . 1 . 2]" 1
16 1 35 VAL HA 2 34 LEU MD1 . . 5.000 3.424 2.855 3.743 . 0 0 "[ . 1 . 2]" 1
17 1 35 VAL MG1 2 27 ILE MG . . 3.300 3.260 2.686 3.321 0.021 5 0 "[ . 1 . 2]" 1
18 1 35 VAL MG1 2 31 SER HA . . 5.000 4.389 4.112 4.661 . 0 0 "[ . 1 . 2]" 1
19 1 35 VAL MG1 2 31 SER QB . . 5.000 4.251 3.910 4.577 . 0 0 "[ . 1 . 2]" 1
20 1 35 VAL MG1 2 34 LEU MD1 . . 3.300 2.385 1.931 2.624 . 0 0 "[ . 1 . 2]" 1
21 1 36 MET HA 2 27 ILE MD . . 5.000 4.374 3.963 5.034 0.034 11 0 "[ . 1 . 2]" 1
22 1 36 MET HA 2 27 ILE MG . . 5.000 3.192 2.685 3.547 . 0 0 "[ . 1 . 2]" 1
23 1 36 MET QB 2 27 ILE MG . . 5.000 3.780 2.195 4.445 . 0 0 "[ . 1 . 2]" 1
24 1 36 MET ME 2 27 ILE MD . . 5.000 2.020 1.722 2.896 . 0 0 "[ . 1 . 2]" 1
25 1 36 MET ME 2 27 ILE MG . . 5.000 3.116 2.245 3.781 . 0 0 "[ . 1 . 2]" 1
26 1 36 MET QG 2 27 ILE MG . . 5.000 2.650 1.875 4.277 . 0 0 "[ . 1 . 2]" 1
27 1 38 SER HA 2 34 LEU MD1 . . 5.000 4.602 4.350 4.956 . 0 0 "[ . 1 . 2]" 1
28 1 38 SER HA 2 34 LEU MD2 . . 5.000 4.488 4.119 4.757 . 0 0 "[ . 1 . 2]" 1
29 1 38 SER HB2 2 34 LEU MD1 . . 3.300 3.302 3.285 3.329 0.029 17 0 "[ . 1 . 2]" 1
30 1 38 SER HB2 2 34 LEU MD2 . . 3.300 3.045 2.265 3.336 0.036 11 0 "[ . 1 . 2]" 1
31 1 38 SER HB3 2 34 LEU MD1 . . 3.300 2.441 1.966 3.310 0.010 6 0 "[ . 1 . 2]" 1
32 1 38 SER HB3 2 34 LEU MD2 . . 3.300 3.188 2.440 3.322 0.022 3 0 "[ . 1 . 2]" 1
33 1 39 LEU HA 2 34 LEU MD1 . . 5.000 4.111 3.714 4.669 . 0 0 "[ . 1 . 2]" 1
34 1 39 LEU HA 2 34 LEU MD2 . . 5.000 4.873 4.426 5.022 0.022 11 0 "[ . 1 . 2]" 1
35 1 39 LEU MD1 2 27 ILE HA . . 3.300 3.343 3.304 3.380 0.080 16 0 "[ . 1 . 2]" 1
36 1 39 LEU MD1 2 27 ILE MD . . 5.000 3.764 3.174 4.727 . 0 0 "[ . 1 . 2]" 1
37 1 39 LEU MD1 2 27 ILE MG . . 3.300 1.891 1.763 1.941 . 0 0 "[ . 1 . 2]" 1
38 1 39 LEU MD1 2 30 ALA MB . . 3.300 1.823 1.779 1.889 . 0 0 "[ . 1 . 2]" 1
39 1 39 LEU MD1 2 31 SER H . . 3.300 3.281 3.124 3.337 0.037 17 0 "[ . 1 . 2]" 1
40 1 39 LEU MD1 2 31 SER HA . . 3.300 3.312 3.290 3.324 0.024 8 0 "[ . 1 . 2]" 1
41 1 39 LEU MD1 2 31 SER QB . . 5.000 4.004 3.326 4.275 . 0 0 "[ . 1 . 2]" 1
42 1 39 LEU MD2 2 30 ALA HA . . 5.000 3.646 3.533 3.927 . 0 0 "[ . 1 . 2]" 1
43 1 39 LEU MD2 2 30 ALA MB . . 3.300 1.993 1.904 2.376 . 0 0 "[ . 1 . 2]" 1
44 1 47 GLU HA 2 23 LYS QE . . 5.000 4.755 3.606 5.025 0.025 5 0 "[ . 1 . 2]" 1
45 1 47 GLU QG 2 23 LYS QE . . 3.300 3.019 2.480 3.337 0.037 14 0 "[ . 1 . 2]" 1
46 1 51 MET HA 2 22 TYR QD . . 5.000 4.598 3.997 5.036 0.036 16 0 "[ . 1 . 2]" 1
47 1 51 MET HA 2 22 TYR QE . . 5.000 4.944 4.546 5.048 0.048 16 0 "[ . 1 . 2]" 1
48 1 51 MET ME 2 22 TYR QD . . 5.000 5.023 5.002 5.075 0.075 16 0 "[ . 1 . 2]" 1
49 1 51 MET ME 2 24 LEU HA . . 3.300 2.135 1.951 2.606 . 0 0 "[ . 1 . 2]" 1
50 1 51 MET ME 2 24 LEU MD1 . . 5.000 2.611 1.802 4.053 . 0 0 "[ . 1 . 2]" 1
51 1 51 MET ME 2 27 ILE MD . . 4.000 2.564 1.818 3.951 . 0 0 "[ . 1 . 2]" 1
52 1 51 MET ME 2 27 ILE MG . . 5.000 4.612 3.771 5.037 0.037 20 0 "[ . 1 . 2]" 1
53 1 52 ILE HA 2 24 LEU MD2 . . 5.000 3.607 2.783 4.097 . 0 0 "[ . 1 . 2]" 1
54 1 54 GLU QB 2 22 TYR QE . . 5.000 1.996 1.929 2.165 . 0 0 "[ . 1 . 2]" 1
55 1 55 VAL HA 2 22 TYR QE . . 3.300 3.322 3.270 3.357 0.057 9 0 "[ . 1 . 2]" 1
56 1 55 VAL HB 2 22 TYR QE . . 5.000 4.512 4.405 4.805 . 0 0 "[ . 1 . 2]" 1
57 1 55 VAL MG1 2 22 TYR QD . . 5.000 3.035 2.674 3.352 . 0 0 "[ . 1 . 2]" 1
58 1 55 VAL MG1 2 22 TYR QE . . 5.000 2.048 1.923 2.484 . 0 0 "[ . 1 . 2]" 1
59 1 55 VAL MG1 2 24 LEU MD2 . . 3.300 2.388 1.836 3.255 . 0 0 "[ . 1 . 2]" 1
60 1 55 VAL MG2 2 22 TYR QD . . 5.000 4.779 4.101 5.022 0.022 9 0 "[ . 1 . 2]" 1
61 1 55 VAL MG2 2 22 TYR QE . . 5.000 3.857 3.507 4.344 . 0 0 "[ . 1 . 2]" 1
62 1 55 VAL MG2 2 24 LEU MD2 . . 3.300 2.529 1.850 2.878 . 0 0 "[ . 1 . 2]" 1
63 1 55 VAL MG2 2 24 LEU HG . . 5.000 4.830 4.043 5.026 0.026 5 0 "[ . 1 . 2]" 1
64 1 63 ILE MD 2 24 LEU MD2 . . 3.300 2.207 1.703 3.315 0.015 20 0 "[ . 1 . 2]" 1
65 1 63 ILE MG 2 24 LEU MD2 . . 5.000 3.512 2.970 4.157 . 0 0 "[ . 1 . 2]" 1
66 1 68 PHE QD 2 24 LEU MD2 . . 5.000 3.817 2.559 4.995 . 0 0 "[ . 1 . 2]" 1
67 1 68 PHE QD 2 28 VAL MG2 . . 5.000 4.229 3.821 4.497 . 0 0 "[ . 1 . 2]" 1
68 1 68 PHE QE 2 24 LEU MD2 . . 5.000 3.720 1.941 4.995 . 0 0 "[ . 1 . 2]" 1
69 1 68 PHE QE 2 28 VAL MG1 . . 3.300 3.268 3.029 3.331 0.031 9 0 "[ . 1 . 2]" 1
70 1 68 PHE QE 2 28 VAL MG2 . . 3.300 2.379 1.927 2.800 . 0 0 "[ . 1 . 2]" 1
71 1 71 MET HA 2 22 TYR QE . . 3.300 3.305 3.290 3.333 0.033 16 0 "[ . 1 . 2]" 1
72 1 71 MET ME 2 24 LEU MD2 . . 4.000 2.649 2.084 3.332 . 0 0 "[ . 1 . 2]" 1
73 1 71 MET ME 2 24 LEU HG . . 4.000 2.564 1.978 3.266 . 0 0 "[ . 1 . 2]" 1
74 1 71 MET ME 2 28 VAL MG1 . . 5.000 4.899 4.565 5.026 0.026 4 0 "[ . 1 . 2]" 1
75 1 71 MET ME 2 28 VAL MG2 . . 3.300 3.088 2.640 3.302 0.002 11 0 "[ . 1 . 2]" 1
76 1 72 MET HA 2 25 LYS QE . . 3.300 2.731 2.047 3.324 0.024 20 0 "[ . 1 . 2]" 1
77 1 72 MET ME 2 25 LYS QE . . 5.000 3.306 1.867 4.975 . 0 0 "[ . 1 . 2]" 1
78 1 72 MET ME 2 26 HIS H . . 5.000 4.988 4.898 5.052 0.052 13 0 "[ . 1 . 2]" 1
79 1 72 MET ME 2 28 VAL HB . . 3.300 2.523 1.894 3.318 0.018 10 0 "[ . 1 . 2]" 1
80 1 72 MET ME 2 28 VAL MG1 . . 3.300 2.446 1.913 3.164 . 0 0 "[ . 1 . 2]" 1
81 1 72 MET ME 2 28 VAL MG2 . . 5.000 2.189 1.868 2.854 . 0 0 "[ . 1 . 2]" 1
82 1 72 MET ME 2 29 TRP HD1 . . 5.000 3.327 2.667 3.892 . 0 0 "[ . 1 . 2]" 1
83 1 72 MET ME 2 29 TRP HE1 . . 3.300 3.160 2.503 3.325 0.025 5 0 "[ . 1 . 2]" 1
84 1 74 ARG QB 2 22 TYR QE . . 3.300 2.898 1.985 3.308 0.008 20 0 "[ . 1 . 2]" 1
85 1 74 ARG QD 2 22 TYR QE . . 4.000 2.836 1.976 4.029 0.029 11 0 "[ . 1 . 2]" 1
86 1 88 ALA MB 2 14 LEU MD1 . . 5.000 3.242 2.603 4.588 . 0 0 "[ . 1 . 2]" 1
87 1 88 ALA MB 2 14 LEU MD2 . . 5.000 4.932 4.409 5.008 0.008 20 0 "[ . 1 . 2]" 1
88 1 92 PHE QE 2 12 ILE MG . . 3.300 2.882 2.092 3.305 0.005 11 0 "[ . 1 . 2]" 1
89 1 92 PHE HZ 2 12 ILE MG . . 3.300 2.887 2.035 3.301 0.001 18 0 "[ . 1 . 2]" 1
90 1 100 ILE MD 2 9 TRP HH2 . . 5.000 4.203 3.716 4.528 . 0 0 "[ . 1 . 2]" 1
91 1 105 LEU MD2 2 9 TRP HE1 . . 5.000 4.363 3.934 4.992 . 0 0 "[ . 1 . 2]" 1
92 1 105 LEU MD2 2 9 TRP HH2 . . 3.300 2.552 2.173 3.069 . 0 0 "[ . 1 . 2]" 1
93 1 105 LEU MD2 2 9 TRP HZ2 . . 3.300 2.778 2.410 3.225 . 0 0 "[ . 1 . 2]" 1
94 1 108 VAL HB 2 12 ILE MG . . 5.000 4.870 4.389 5.008 0.008 13 0 "[ . 1 . 2]" 1
95 1 108 VAL MG1 2 12 ILE MD . . 5.000 3.537 2.366 4.514 . 0 0 "[ . 1 . 2]" 1
96 1 108 VAL MG1 2 12 ILE MG . . 5.000 3.354 2.839 3.668 . 0 0 "[ . 1 . 2]" 1
97 1 108 VAL MG2 2 12 ILE MD . . 5.000 4.550 3.647 5.004 0.004 10 0 "[ . 1 . 2]" 1
98 1 108 VAL MG2 2 12 ILE MG . . 5.000 4.632 4.234 4.975 . 0 0 "[ . 1 . 2]" 1
99 1 109 MET ME 2 6 LEU MD1 . . 5.000 4.638 4.151 5.020 0.020 7 0 "[ . 1 . 2]" 1
100 1 109 MET ME 2 6 LEU MD2 . . 5.000 4.747 3.939 5.026 0.026 18 0 "[ . 1 . 2]" 1
101 1 109 MET ME 2 8 LYS HA . . 3.300 3.115 2.487 3.311 0.011 12 0 "[ . 1 . 2]" 1
102 1 109 MET ME 2 8 LYS QB . . 3.300 1.963 1.803 2.366 . 0 0 "[ . 1 . 2]" 1
103 1 109 MET ME 2 8 LYS QE . . 5.000 3.983 2.717 4.877 . 0 0 "[ . 1 . 2]" 1
104 1 109 MET ME 2 9 TRP HA . . 5.000 3.736 2.620 4.906 . 0 0 "[ . 1 . 2]" 1
105 1 109 MET ME 2 11 LYS QB . . 3.300 2.816 1.851 3.309 0.009 5 0 "[ . 1 . 2]" 1
106 1 109 MET ME 2 11 LYS QE . . 5.000 3.334 1.937 4.986 . 0 0 "[ . 1 . 2]" 1
107 1 109 MET ME 2 12 ILE MD . . 5.000 2.646 1.881 3.627 . 0 0 "[ . 1 . 2]" 1
108 1 109 MET ME 2 12 ILE MG . . 5.000 4.739 4.083 5.005 0.005 16 0 "[ . 1 . 2]" 1
109 1 112 LEU MD1 2 11 LYS QB . . 5.000 3.710 3.085 4.240 . 0 0 "[ . 1 . 2]" 1
110 1 112 LEU MD1 2 11 LYS QE . . 5.000 2.858 1.924 3.608 . 0 0 "[ . 1 . 2]" 1
111 1 112 LEU MD1 2 11 LYS QG . . 5.000 2.589 1.925 3.187 . 0 0 "[ . 1 . 2]" 1
112 1 112 LEU MD2 2 11 LYS QB . . 5.000 4.782 4.149 5.009 0.009 13 0 "[ . 1 . 2]" 1
113 1 112 LEU MD2 2 11 LYS QE . . 5.000 3.714 2.032 4.804 . 0 0 "[ . 1 . 2]" 1
114 1 112 LEU MD2 2 11 LYS QG . . 5.000 3.252 2.426 4.527 . 0 0 "[ . 1 . 2]" 1
115 1 114 GLU HA 2 11 LYS QE . . 5.000 4.899 3.791 5.006 0.006 7 0 "[ . 1 . 2]" 1
116 1 114 GLU QG 2 11 LYS QE . . 3.300 2.700 1.935 3.284 . 0 0 "[ . 1 . 2]" 1
117 1 116 LEU HA 2 8 LYS QE . . 5.000 4.933 4.691 5.005 0.005 16 0 "[ . 1 . 2]" 1
118 1 116 LEU MD1 2 8 LYS QB . . 5.000 3.772 3.190 4.478 . 0 0 "[ . 1 . 2]" 1
119 1 116 LEU MD2 2 8 LYS QB . . 5.000 4.074 2.810 5.001 0.001 13 0 "[ . 1 . 2]" 1
120 1 116 LEU MD2 2 8 LYS QD . . 3.300 2.400 1.855 3.303 0.003 8 0 "[ . 1 . 2]" 1
121 1 116 LEU MD2 2 8 LYS QE . . 3.300 2.122 1.872 2.666 . 0 0 "[ . 1 . 2]" 1
122 1 116 LEU MD2 2 8 LYS QG . . 5.000 3.624 3.109 4.160 . 0 0 "[ . 1 . 2]" 1
123 1 120 GLU HB3 2 8 LYS QE . . 4.000 4.001 3.975 4.015 0.015 14 0 "[ . 1 . 2]" 1
124 1 120 GLU QG 2 8 LYS QE . . 3.300 1.911 1.797 1.958 . 0 0 "[ . 1 . 2]" 1
125 1 123 GLU QB 2 8 LYS QE . . 4.000 3.930 3.313 4.018 0.018 14 0 "[ . 1 . 2]" 1
126 1 124 MET H 2 9 TRP HE1 . . 5.000 4.700 4.630 4.905 . 0 0 "[ . 1 . 2]" 1
127 1 124 MET HA 2 9 TRP HD1 . . 3.300 3.317 3.302 3.340 0.040 14 0 "[ . 1 . 2]" 1
128 1 124 MET HA 2 9 TRP HE1 . . 2.700 2.063 1.945 2.336 . 0 0 "[ . 1 . 2]" 1
129 1 124 MET ME 2 6 LEU MD1 . . 5.000 4.066 2.563 5.019 0.019 14 0 "[ . 1 . 2]" 1
130 1 124 MET ME 2 6 LEU MD2 . . 5.000 4.400 2.829 5.019 0.019 14 0 "[ . 1 . 2]" 1
131 1 124 MET ME 2 8 LYS QB . . 5.000 2.372 1.714 3.609 . 0 0 "[ . 1 . 2]" 1
132 1 124 MET ME 2 9 TRP H . . 5.000 3.351 2.301 4.381 . 0 0 "[ . 1 . 2]" 1
133 1 124 MET ME 2 9 TRP HA . . 3.300 2.871 2.260 3.309 0.009 8 0 "[ . 1 . 2]" 1
134 1 124 MET ME 2 9 TRP HD1 . . 5.000 4.111 2.845 4.920 . 0 0 "[ . 1 . 2]" 1
135 1 124 MET ME 2 9 TRP HE1 . . 5.000 3.941 2.825 4.819 . 0 0 "[ . 1 . 2]" 1
136 1 124 MET ME 2 9 TRP HH2 . . 5.000 4.135 3.161 5.007 0.007 19 0 "[ . 1 . 2]" 1
137 1 124 MET ME 2 9 TRP HZ2 . . 5.000 3.907 2.986 4.937 . 0 0 "[ . 1 . 2]" 1
138 1 124 MET ME 2 9 TRP HZ3 . . 5.000 4.049 3.387 4.820 . 0 0 "[ . 1 . 2]" 1
139 1 124 MET ME 2 12 ILE MD . . 3.300 2.210 1.771 3.047 . 0 0 "[ . 1 . 2]" 1
140 1 125 ILE HA 2 9 TRP HH2 . . 5.000 4.446 4.365 4.630 . 0 0 "[ . 1 . 2]" 1
141 1 125 ILE HA 2 9 TRP HZ2 . . 2.700 2.735 2.724 2.761 0.061 18 0 "[ . 1 . 2]" 1
142 1 125 ILE MD 2 9 TRP HH2 . . 5.000 3.560 3.423 3.850 . 0 0 "[ . 1 . 2]" 1
143 1 125 ILE MD 2 9 TRP HZ2 . . 5.000 3.118 3.086 3.167 . 0 0 "[ . 1 . 2]" 1
144 1 127 GLU H 2 9 TRP HD1 . . 5.000 5.014 4.991 5.027 0.027 5 0 "[ . 1 . 2]" 1
145 1 127 GLU H 2 9 TRP HE1 . . 5.000 3.208 3.136 3.287 . 0 0 "[ . 1 . 2]" 1
146 1 127 GLU HB2 2 9 TRP HD1 . . 3.300 3.327 3.310 3.346 0.046 18 0 "[ . 1 . 2]" 1
147 1 127 GLU HB2 2 9 TRP HE1 . . 3.300 2.904 2.812 3.029 . 0 0 "[ . 1 . 2]" 1
148 1 127 GLU HB3 2 9 TRP HD1 . . 3.300 2.885 2.739 2.948 . 0 0 "[ . 1 . 2]" 1
149 1 127 GLU HB3 2 9 TRP HE1 . . 3.300 1.975 1.940 2.097 . 0 0 "[ . 1 . 2]" 1
150 1 128 ALA H 2 9 TRP HE1 . . 5.000 2.957 2.889 3.163 . 0 0 "[ . 1 . 2]" 1
151 1 128 ALA MB 2 9 TRP HH2 . . 5.000 3.222 2.843 3.389 . 0 0 "[ . 1 . 2]" 1
152 1 128 ALA MB 2 9 TRP HZ2 . . 3.300 2.356 2.062 2.473 . 0 0 "[ . 1 . 2]" 1
153 1 136 VAL MG1 2 9 TRP HH2 . . 3.300 3.107 2.536 3.301 0.001 6 0 "[ . 1 . 2]" 1
154 1 136 VAL MG1 2 9 TRP HZ2 . . 5.000 3.958 3.647 4.174 . 0 0 "[ . 1 . 2]" 1
155 1 136 VAL MG1 2 9 TRP HZ3 . . 5.000 4.415 3.958 4.572 . 0 0 "[ . 1 . 2]" 1
156 1 136 VAL MG2 2 9 TRP HH2 . . 5.000 2.937 2.838 2.992 . 0 0 "[ . 1 . 2]" 1
157 1 136 VAL MG2 2 9 TRP HZ2 . . 3.300 2.779 2.586 2.947 . 0 0 "[ . 1 . 2]" 1
158 1 136 VAL MG2 2 9 TRP HZ3 . . 5.000 4.995 4.930 5.016 0.016 14 0 "[ . 1 . 2]" 1
159 1 141 PHE QE 2 12 ILE MG . . 5.000 2.911 2.426 3.658 . 0 0 "[ . 1 . 2]" 1
160 1 141 PHE HZ 2 12 ILE MG . . 3.300 3.132 2.609 3.305 0.005 4 0 "[ . 1 . 2]" 1
161 1 144 MET ME 2 9 TRP H . . 5.000 4.586 4.226 4.984 . 0 0 "[ . 1 . 2]" 1
162 1 144 MET ME 2 9 TRP HB2 . . 5.000 2.715 2.314 3.280 . 0 0 "[ . 1 . 2]" 1
163 1 144 MET ME 2 9 TRP HB3 . . 5.000 2.278 1.904 3.056 . 0 0 "[ . 1 . 2]" 1
164 1 144 MET ME 2 9 TRP HD1 . . 3.300 3.045 2.456 3.304 0.004 9 0 "[ . 1 . 2]" 1
165 1 144 MET ME 2 9 TRP HE3 . . 5.000 4.164 3.525 4.692 . 0 0 "[ . 1 . 2]" 1
166 1 145 MET HA 2 13 ARG HA . . 3.300 3.140 2.611 3.315 0.015 2 0 "[ . 1 . 2]" 1
167 1 145 MET HA 2 13 ARG QB . . 3.300 3.194 2.755 3.308 0.008 17 0 "[ . 1 . 2]" 1
168 1 145 MET HA 2 13 ARG QD . . 4.000 3.637 3.105 4.022 0.022 20 0 "[ . 1 . 2]" 1
169 1 145 MET HA 2 13 ARG QG . . 3.300 2.819 1.952 3.304 0.004 13 0 "[ . 1 . 2]" 1
170 1 145 MET ME 2 9 TRP HE3 . . 5.000 4.397 3.809 5.005 0.005 13 0 "[ . 1 . 2]" 1
171 1 145 MET ME 2 9 TRP HZ3 . . 5.000 4.380 3.973 4.999 . 0 0 "[ . 1 . 2]" 1
172 1 145 MET ME 2 12 ILE HB . . 3.300 3.211 2.622 3.307 0.007 20 0 "[ . 1 . 2]" 1
173 1 145 MET ME 2 12 ILE MD . . 5.000 4.178 3.766 4.582 . 0 0 "[ . 1 . 2]" 1
174 1 145 MET ME 2 12 ILE MG . . 3.300 2.134 1.859 2.384 . 0 0 "[ . 1 . 2]" 1
175 1 145 MET ME 2 13 ARG HA . . 3.300 2.053 1.913 3.022 . 0 0 "[ . 1 . 2]" 1
176 1 145 MET ME 2 13 ARG QB . . 5.000 3.579 2.734 4.550 . 0 0 "[ . 1 . 2]" 1
177 1 145 MET ME 2 14 LEU MD1 . . 5.000 3.538 2.571 4.850 . 0 0 "[ . 1 . 2]" 1
178 1 145 MET ME 2 14 LEU MD2 . . 5.000 4.796 4.230 5.002 0.002 16 0 "[ . 1 . 2]" 1
179 2 6 LEU H 2 6 LEU HB2 . . 2.700 2.454 2.342 2.718 0.018 14 0 "[ . 1 . 2]" 1
180 2 6 LEU H 2 6 LEU HB3 . . 2.700 2.669 2.311 2.796 0.096 7 0 "[ . 1 . 2]" 1
181 2 7 ASP H 2 7 ASP HB2 . . 2.700 2.656 2.456 2.786 0.086 18 0 "[ . 1 . 2]" 1
182 2 7 ASP H 2 7 ASP HB3 . . 2.700 2.676 2.537 2.788 0.088 18 0 "[ . 1 . 2]" 1
183 2 7 ASP HA 2 9 TRP H . . 5.000 3.955 3.089 4.707 . 0 0 "[ . 1 . 2]" 1
184 2 8 LYS H 2 9 TRP H . . 2.900 2.645 2.398 2.903 0.003 7 0 "[ . 1 . 2]" 1
185 2 8 LYS H 2 10 GLU H . . 5.000 4.156 3.934 4.554 . 0 0 "[ . 1 . 2]" 1
186 2 8 LYS HA 2 10 GLU H . . 5.000 4.212 3.655 4.460 . 0 0 "[ . 1 . 2]" 1
187 2 8 LYS O 2 11 LYS H . . 2.000 1.961 1.875 2.011 0.011 18 0 "[ . 1 . 2]" 1
188 2 8 LYS O 2 11 LYS N . . 3.000 2.780 2.749 2.915 . 0 0 "[ . 1 . 2]" 1
189 2 9 TRP H 2 10 GLU H . . 2.900 2.799 2.701 2.866 . 0 0 "[ . 1 . 2]" 1
190 2 9 TRP H 2 11 LYS H . . 5.000 4.170 4.034 4.470 . 0 0 "[ . 1 . 2]" 1
191 2 9 TRP HA 2 12 ILE H . . 4.000 3.360 3.172 3.718 . 0 0 "[ . 1 . 2]" 1
192 2 9 TRP HA 2 12 ILE HB . . 5.000 3.443 2.973 4.092 . 0 0 "[ . 1 . 2]" 1
193 2 9 TRP HA 2 12 ILE MD . . 3.300 2.781 2.200 3.315 0.015 16 0 "[ . 1 . 2]" 1
194 2 9 TRP HE3 2 12 ILE MD . . 5.000 2.609 2.263 3.948 . 0 0 "[ . 1 . 2]" 1
195 2 9 TRP HZ3 2 12 ILE MD . . 5.000 2.486 1.896 4.221 . 0 0 "[ . 1 . 2]" 1
196 2 9 TRP O 2 12 ILE H . . 2.000 1.978 1.852 2.002 0.002 12 0 "[ . 1 . 2]" 1
197 2 9 TRP O 2 12 ILE N . . 3.000 2.799 2.747 2.912 . 0 0 "[ . 1 . 2]" 1
198 2 10 GLU H 2 10 GLU HB2 . . 2.700 2.469 2.360 2.620 . 0 0 "[ . 1 . 2]" 1
199 2 10 GLU H 2 10 GLU HB3 . . 2.700 2.582 2.429 2.699 . 0 0 "[ . 1 . 2]" 1
200 2 10 GLU H 2 11 LYS H . . 2.900 2.703 2.649 2.772 . 0 0 "[ . 1 . 2]" 1
201 2 10 GLU H 2 12 ILE H . . 5.000 4.180 4.058 4.330 . 0 0 "[ . 1 . 2]" 1
202 2 10 GLU HA 2 13 ARG QB . . 3.300 2.623 2.147 3.304 0.004 16 0 "[ . 1 . 2]" 1
203 2 10 GLU HA 2 13 ARG QD . . 5.000 3.926 2.943 5.004 0.004 2 0 "[ . 1 . 2]" 1
204 2 11 LYS H 2 11 LYS HB2 . . 2.700 2.441 2.354 2.645 . 0 0 "[ . 1 . 2]" 1
205 2 11 LYS H 2 11 LYS HB3 . . 2.700 2.636 2.474 2.700 0.000 17 0 "[ . 1 . 2]" 1
206 2 11 LYS H 2 12 ILE H . . 2.900 2.534 2.404 2.762 . 0 0 "[ . 1 . 2]" 1
207 2 12 ILE H 2 12 ILE HB . . 2.700 2.615 2.517 2.679 . 0 0 "[ . 1 . 2]" 1
208 2 12 ILE H 2 13 ARG H . . 2.900 2.318 2.131 2.547 . 0 0 "[ . 1 . 2]" 1
209 2 12 ILE HA 2 12 ILE MG . . 2.700 2.253 2.215 2.316 . 0 0 "[ . 1 . 2]" 1
210 2 13 ARG H 2 13 ARG HB2 . . 2.700 2.549 2.349 2.702 0.002 19 0 "[ . 1 . 2]" 1
211 2 13 ARG H 2 13 ARG HB3 . . 2.700 2.512 2.369 2.736 0.036 20 0 "[ . 1 . 2]" 1
212 2 14 LEU H 2 14 LEU HG . . 3.300 2.810 2.563 3.122 . 0 0 "[ . 1 . 2]" 1
213 2 14 LEU HA 2 14 LEU MD2 . . 2.700 2.470 2.101 2.701 0.001 13 0 "[ . 1 . 2]" 1
214 2 24 LEU HA 2 24 LEU MD1 . . 3.300 2.380 1.991 3.342 0.042 6 0 "[ . 1 . 2]" 1
215 2 24 LEU HA 2 27 ILE MD . . 5.000 2.808 1.883 3.953 . 0 0 "[ . 1 . 2]" 1
216 2 24 LEU MD1 2 27 ILE MG . . 5.000 3.407 2.797 4.057 . 0 0 "[ . 1 . 2]" 1
217 2 24 LEU O 2 27 ILE H . . 2.000 2.041 2.006 2.085 0.085 13 0 "[ . 1 . 2]" 1
218 2 24 LEU O 2 27 ILE N . . 3.000 2.784 2.740 2.862 . 0 0 "[ . 1 . 2]" 1
219 2 25 LYS O 2 28 VAL H . . 2.000 2.038 2.019 2.101 0.101 16 0 "[ . 1 . 2]" 1
220 2 25 LYS O 2 28 VAL N . . 3.000 2.811 2.750 2.836 . 0 0 "[ . 1 . 2]" 1
221 2 26 HIS H 2 26 HIS HB2 . . 2.700 2.483 2.409 2.603 . 0 0 "[ . 1 . 2]" 1
222 2 26 HIS H 2 26 HIS HB3 . . 2.700 2.590 2.464 2.673 . 0 0 "[ . 1 . 2]" 1
223 2 26 HIS HA 2 28 VAL H . . 5.000 4.107 4.037 4.193 . 0 0 "[ . 1 . 2]" 1
224 2 26 HIS HA 2 29 TRP H . . 5.000 3.555 3.500 3.632 . 0 0 "[ . 1 . 2]" 1
225 2 26 HIS O 2 29 TRP H . . 2.000 2.048 2.030 2.074 0.074 11 0 "[ . 1 . 2]" 1
226 2 26 HIS O 2 29 TRP N . . 3.000 2.841 2.819 2.869 . 0 0 "[ . 1 . 2]" 1
227 2 27 ILE H 2 28 VAL H . . 3.300 2.820 2.786 2.846 . 0 0 "[ . 1 . 2]" 1
228 2 27 ILE HA 2 27 ILE MG . . 2.700 2.358 2.255 2.447 . 0 0 "[ . 1 . 2]" 1
229 2 27 ILE HA 2 29 TRP H . . 5.000 4.095 4.037 4.142 . 0 0 "[ . 1 . 2]" 1
230 2 27 ILE HA 2 30 ALA MB . . 3.300 2.842 2.702 2.922 . 0 0 "[ . 1 . 2]" 1
231 2 27 ILE O 2 30 ALA H . . 2.000 2.081 2.052 2.101 0.101 16 0 "[ . 1 . 2]" 1
232 2 27 ILE O 2 30 ALA N . . 3.000 2.759 2.749 2.778 . 0 0 "[ . 1 . 2]" 1
233 2 28 VAL H 2 28 VAL HB . . 2.700 2.666 2.611 2.701 0.001 10 0 "[ . 1 . 2]" 1
234 2 28 VAL H 2 28 VAL MG2 . . 2.700 1.996 1.911 2.088 . 0 0 "[ . 1 . 2]" 1
235 2 28 VAL H 2 29 TRP H . . 2.900 2.842 2.828 2.865 . 0 0 "[ . 1 . 2]" 1
236 2 28 VAL HA 2 28 VAL MG1 . . 2.700 2.288 2.233 2.354 . 0 0 "[ . 1 . 2]" 1
237 2 28 VAL HA 2 28 VAL MG2 . . 2.700 2.383 2.300 2.404 . 0 0 "[ . 1 . 2]" 1
238 2 28 VAL HB 2 29 TRP H . . 2.700 2.638 2.607 2.667 . 0 0 "[ . 1 . 2]" 1
239 2 28 VAL MG1 2 31 SER H . . 5.000 4.103 4.032 4.155 . 0 0 "[ . 1 . 2]" 1
240 2 28 VAL O 2 31 SER H . . 2.000 2.042 2.031 2.063 0.063 11 0 "[ . 1 . 2]" 1
241 2 28 VAL O 2 31 SER N . . 3.000 2.878 2.868 2.896 . 0 0 "[ . 1 . 2]" 1
242 2 29 TRP H 2 30 ALA H . . 2.900 2.717 2.691 2.729 . 0 0 "[ . 1 . 2]" 1
243 2 29 TRP H 2 31 SER H . . 5.000 3.995 3.980 4.035 . 0 0 "[ . 1 . 2]" 1
244 2 29 TRP HA 2 29 TRP HD1 . . 2.700 2.629 2.545 2.702 0.002 20 0 "[ . 1 . 2]" 1
245 2 29 TRP HA 2 29 TRP HE3 . . 5.000 4.839 4.767 4.918 . 0 0 "[ . 1 . 2]" 1
246 2 29 TRP HA 2 31 SER H . . 5.000 3.745 3.713 3.767 . 0 0 "[ . 1 . 2]" 1
247 2 29 TRP HA 2 32 ARG H . . 5.000 3.713 3.447 3.888 . 0 0 "[ . 1 . 2]" 1
248 2 29 TRP HA 2 32 ARG QD . . 5.000 3.844 2.592 4.853 . 0 0 "[ . 1 . 2]" 1
249 2 29 TRP HA 2 32 ARG QG . . 5.000 3.674 2.611 4.997 . 0 0 "[ . 1 . 2]" 1
250 2 29 TRP O 2 32 ARG H . . 2.000 2.050 2.033 2.067 0.067 9 0 "[ . 1 . 2]" 1
251 2 29 TRP O 2 32 ARG N . . 3.000 2.983 2.937 3.014 0.014 11 0 "[ . 1 . 2]" 1
252 2 30 ALA H 2 31 SER H . . 2.900 2.616 2.611 2.626 . 0 0 "[ . 1 . 2]" 1
253 2 31 SER H 2 32 ARG H . . 5.000 2.518 2.381 2.599 . 0 0 "[ . 1 . 2]" 1
254 2 31 SER HA 2 33 GLU H . . 5.000 3.606 3.544 3.714 . 0 0 "[ . 1 . 2]" 1
255 2 33 GLU H 2 33 GLU QB . . 2.700 2.332 2.163 2.536 . 0 0 "[ . 1 . 2]" 1
256 2 33 GLU HA 2 33 GLU QG . . 3.300 2.674 2.173 3.325 0.025 18 0 "[ . 1 . 2]" 1
257 2 34 LEU H 2 34 LEU HG . . 3.300 2.938 2.633 3.205 . 0 0 "[ . 1 . 2]" 1
258 2 34 LEU HA 2 34 LEU MD2 . . 2.700 2.122 2.013 2.224 . 0 0 "[ . 1 . 2]" 1
259 2 34 LEU MD2 2 35 GLU H . . 3.300 2.619 1.951 3.234 . 0 0 "[ . 1 . 2]" 1
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