NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
616164 |
5vfw   |
30281 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5vfw
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 264
_Distance_constraint_stats_list.Viol_count 285
_Distance_constraint_stats_list.Viol_total 209.557
_Distance_constraint_stats_list.Viol_max 0.130
_Distance_constraint_stats_list.Viol_rms 0.0109
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0020
_Distance_constraint_stats_list.Viol_average_violations_only 0.0368
_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 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 SER 0.615 0.033 17 0 "[ . 1 . 2]"
1 5 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 PHE 0.011 0.010 20 0 "[ . 1 . 2]"
1 7 LEU 4.095 0.060 18 0 "[ . 1 . 2]"
1 8 LYS 0.025 0.003 18 0 "[ . 1 . 2]"
1 9 GLN 5.141 0.091 18 0 "[ . 1 . 2]"
1 10 ALA 0.001 0.000 17 0 "[ . 1 . 2]"
1 11 TRP 2.172 0.060 10 0 "[ . 1 . 2]"
1 12 PHE 5.766 0.130 9 0 "[ . 1 . 2]"
1 13 ILE 2.790 0.130 9 0 "[ . 1 . 2]"
1 15 ASN 0.045 0.045 8 0 "[ . 1 . 2]"
1 17 GLU 0.009 0.003 6 0 "[ . 1 . 2]"
1 18 GLN 0.000 0.000 17 0 "[ . 1 . 2]"
1 20 TYR 0.112 0.109 19 0 "[ . 1 . 2]"
1 21 VAL 0.112 0.109 19 0 "[ . 1 . 2]"
1 22 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LYS 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 1 ALA H1 1 1 ALA MB . . 3.220 2.257 2.027 2.782 . 0 0 "[ . 1 . 2]" 1
2 1 1 ALA HA 1 2 MET H . . 3.230 2.477 2.341 2.603 . 0 0 "[ . 1 . 2]" 1
3 1 1 ALA MB 1 2 MET H . . 3.990 2.431 2.240 2.661 . 0 0 "[ . 1 . 2]" 1
4 1 1 ALA MB 1 2 MET HA . . 4.640 4.002 3.970 4.057 . 0 0 "[ . 1 . 2]" 1
5 1 1 ALA MB 1 2 MET HG2 . . 4.650 4.374 3.758 4.643 . 0 0 "[ . 1 . 2]" 1
6 1 1 ALA MB 1 2 MET HG3 . . 4.650 4.419 3.689 4.629 . 0 0 "[ . 1 . 2]" 1
7 1 1 ALA MB 1 3 VAL H . . 4.510 4.485 4.430 4.510 . 0 0 "[ . 1 . 2]" 1
8 1 1 ALA MB 1 3 VAL QG . . 3.940 3.344 3.226 3.439 . 0 0 "[ . 1 . 2]" 1
9 1 2 MET H 1 2 MET HB2 . . 4.180 3.331 2.641 3.706 . 0 0 "[ . 1 . 2]" 1
10 1 2 MET H 1 2 MET QB . . 3.360 2.876 2.591 3.017 . 0 0 "[ . 1 . 2]" 1
11 1 2 MET H 1 2 MET HB3 . . 4.180 3.385 3.077 3.765 . 0 0 "[ . 1 . 2]" 1
12 1 2 MET H 1 2 MET HG2 . . 4.650 2.572 1.962 3.258 . 0 0 "[ . 1 . 2]" 1
13 1 2 MET H 1 2 MET HG3 . . 4.650 2.597 1.964 2.995 . 0 0 "[ . 1 . 2]" 1
14 1 2 MET H 1 3 VAL H . . 4.420 4.255 4.235 4.275 . 0 0 "[ . 1 . 2]" 1
15 1 2 MET H 1 3 VAL QG . . 4.350 4.298 4.225 4.343 . 0 0 "[ . 1 . 2]" 1
16 1 2 MET HA 1 3 VAL H . . 3.390 2.144 2.141 2.145 . 0 0 "[ . 1 . 2]" 1
17 1 2 MET QB 1 3 VAL H . . 3.710 3.413 3.377 3.433 . 0 0 "[ . 1 . 2]" 1
18 1 2 MET HB2 1 3 VAL H . . 4.470 3.823 3.555 4.295 . 0 0 "[ . 1 . 2]" 1
19 1 2 MET HB3 1 3 VAL H . . 4.470 4.020 3.597 4.319 . 0 0 "[ . 1 . 2]" 1
20 1 3 VAL H 1 3 VAL QG . . 3.360 1.895 1.852 2.002 . 0 0 "[ . 1 . 2]" 1
21 1 3 VAL H 1 4 SER H . . 4.820 4.572 4.529 4.589 . 0 0 "[ . 1 . 2]" 1
22 1 3 VAL HA 1 3 VAL QG . . 3.200 2.307 2.240 2.359 . 0 0 "[ . 1 . 2]" 1
23 1 3 VAL HB 1 4 SER H . . 3.540 2.820 2.656 3.088 . 0 0 "[ . 1 . 2]" 1
24 1 3 VAL HB 1 5 GLU H . . 4.130 3.152 3.071 3.219 . 0 0 "[ . 1 . 2]" 1
25 1 3 VAL QG 1 4 SER H . . 3.510 3.348 3.277 3.470 . 0 0 "[ . 1 . 2]" 1
26 1 3 VAL QG 1 5 GLU H . . 4.240 2.664 2.558 2.832 . 0 0 "[ . 1 . 2]" 1
27 1 3 VAL QG 1 6 PHE H . . 4.370 4.300 4.193 4.364 . 0 0 "[ . 1 . 2]" 1
28 1 3 VAL QG 1 6 PHE QD . . 4.160 4.021 3.927 4.113 . 0 0 "[ . 1 . 2]" 1
29 1 3 VAL QG 1 6 PHE QE . . 4.280 4.017 3.666 4.255 . 0 0 "[ . 1 . 2]" 1
30 1 4 SER H 1 4 SER HB2 . . 3.690 3.629 3.585 3.664 . 0 0 "[ . 1 . 2]" 1
31 1 4 SER H 1 4 SER HB3 . . 3.670 3.356 3.240 3.443 . 0 0 "[ . 1 . 2]" 1
32 1 4 SER H 1 5 GLU H . . 4.120 3.032 2.934 3.173 . 0 0 "[ . 1 . 2]" 1
33 1 4 SER HA 1 5 GLU H . . 3.130 2.669 2.646 2.718 . 0 0 "[ . 1 . 2]" 1
34 1 4 SER HA 1 6 PHE H . . 4.490 3.398 3.373 3.436 . 0 0 "[ . 1 . 2]" 1
35 1 4 SER HA 1 6 PHE QD . . 4.990 3.989 3.802 4.321 . 0 0 "[ . 1 . 2]" 1
36 1 4 SER HA 1 7 LEU H . . 4.700 3.103 3.029 3.134 . 0 0 "[ . 1 . 2]" 1
37 1 4 SER HA 1 7 LEU HB2 . . 4.620 3.672 3.483 3.731 . 0 0 "[ . 1 . 2]" 1
38 1 4 SER HA 1 7 LEU HB3 . . 4.260 3.325 3.147 3.374 . 0 0 "[ . 1 . 2]" 1
39 1 4 SER HB2 1 5 GLU H . . 4.560 4.358 4.351 4.368 . 0 0 "[ . 1 . 2]" 1
40 1 4 SER HB2 1 6 PHE H . . 5.000 4.781 4.762 4.849 . 0 0 "[ . 1 . 2]" 1
41 1 4 SER HB2 1 7 LEU H . . 5.450 3.404 3.393 3.463 . 0 0 "[ . 1 . 2]" 1
42 1 4 SER HB2 1 7 LEU MD1 . . 4.170 2.991 2.931 3.002 . 0 0 "[ . 1 . 2]" 1
43 1 4 SER HB2 1 7 LEU MD2 . . 4.980 4.778 4.765 4.781 . 0 0 "[ . 1 . 2]" 1
44 1 4 SER HB2 1 9 GLN H . . 5.500 5.526 5.514 5.533 0.033 17 0 "[ . 1 . 2]" 1
45 1 4 SER HB3 1 5 GLU H . . 4.790 4.659 4.654 4.666 . 0 0 "[ . 1 . 2]" 1
46 1 4 SER HB3 1 6 PHE H . . 5.500 5.442 5.426 5.510 0.010 20 0 "[ . 1 . 2]" 1
47 1 4 SER HB3 1 7 LEU H . . 5.200 4.323 4.312 4.356 . 0 0 "[ . 1 . 2]" 1
48 1 4 SER HB3 1 7 LEU MD1 . . 4.220 3.789 3.666 3.808 . 0 0 "[ . 1 . 2]" 1
49 1 4 SER HB3 1 7 LEU MD2 . . 5.260 5.257 5.184 5.267 0.007 19 0 "[ . 1 . 2]" 1
50 1 5 GLU H 1 5 GLU QB . . 3.460 2.510 2.464 2.561 . 0 0 "[ . 1 . 2]" 1
51 1 5 GLU H 1 5 GLU HG2 . . 4.380 2.136 1.961 3.330 . 0 0 "[ . 1 . 2]" 1
52 1 5 GLU H 1 5 GLU QG . . 3.770 2.060 1.949 2.169 . 0 0 "[ . 1 . 2]" 1
53 1 5 GLU H 1 5 GLU HG3 . . 4.380 3.389 2.130 3.630 . 0 0 "[ . 1 . 2]" 1
54 1 5 GLU H 1 6 PHE H . . 3.640 2.577 2.568 2.608 . 0 0 "[ . 1 . 2]" 1
55 1 5 GLU QB 1 6 PHE H . . 3.870 3.480 3.451 3.496 . 0 0 "[ . 1 . 2]" 1
56 1 5 GLU QB 1 6 PHE HA . . 4.670 4.388 4.341 4.430 . 0 0 "[ . 1 . 2]" 1
57 1 5 GLU QG 1 6 PHE H . . 4.130 2.184 2.085 2.248 . 0 0 "[ . 1 . 2]" 1
58 1 5 GLU QG 1 6 PHE QB . . 4.410 2.934 2.822 3.360 . 0 0 "[ . 1 . 2]" 1
59 1 5 GLU QG 1 6 PHE QD . . 3.900 2.625 2.427 2.756 . 0 0 "[ . 1 . 2]" 1
60 1 6 PHE H 1 6 PHE HB2 . . 3.850 3.636 3.628 3.643 . 0 0 "[ . 1 . 2]" 1
61 1 6 PHE H 1 6 PHE QB . . 3.120 2.604 2.571 2.693 . 0 0 "[ . 1 . 2]" 1
62 1 6 PHE H 1 6 PHE HB3 . . 3.850 2.668 2.629 2.776 . 0 0 "[ . 1 . 2]" 1
63 1 6 PHE H 1 6 PHE QD . . 4.020 2.270 2.163 2.372 . 0 0 "[ . 1 . 2]" 1
64 1 6 PHE H 1 7 LEU H . . 3.480 2.316 2.285 2.333 . 0 0 "[ . 1 . 2]" 1
65 1 6 PHE H 1 7 LEU HB2 . . 4.630 4.539 4.484 4.562 . 0 0 "[ . 1 . 2]" 1
66 1 6 PHE H 1 7 LEU HB3 . . 4.910 4.698 4.669 4.717 . 0 0 "[ . 1 . 2]" 1
67 1 6 PHE HA 1 6 PHE QD . . 3.880 3.724 3.718 3.728 . 0 0 "[ . 1 . 2]" 1
68 1 6 PHE HA 1 7 LEU H . . 3.530 3.490 3.479 3.494 . 0 0 "[ . 1 . 2]" 1
69 1 6 PHE HA 1 9 GLN HG2 . . 4.110 2.843 2.798 2.867 . 0 0 "[ . 1 . 2]" 1
70 1 6 PHE HB2 1 7 LEU H . . 4.120 3.933 3.876 3.978 . 0 0 "[ . 1 . 2]" 1
71 1 6 PHE HB3 1 7 LEU H . . 4.120 3.984 3.956 4.069 . 0 0 "[ . 1 . 2]" 1
72 1 6 PHE QD 1 7 LEU H . . 4.480 3.194 3.135 3.234 . 0 0 "[ . 1 . 2]" 1
73 1 6 PHE QD 1 7 LEU HA . . 4.240 3.190 3.102 3.339 . 0 0 "[ . 1 . 2]" 1
74 1 6 PHE QD 1 7 LEU HB2 . . 4.510 3.511 3.319 3.686 . 0 0 "[ . 1 . 2]" 1
75 1 6 PHE QD 1 7 LEU HB3 . . 4.840 4.722 4.612 4.808 . 0 0 "[ . 1 . 2]" 1
76 1 6 PHE QD 1 7 LEU MD2 . . 3.710 3.546 3.466 3.679 . 0 0 "[ . 1 . 2]" 1
77 1 6 PHE QD 1 9 GLN HG2 . . 5.330 5.138 5.020 5.223 . 0 0 "[ . 1 . 2]" 1
78 1 6 PHE QD 1 10 ALA MB . . 4.230 3.007 2.864 3.141 . 0 0 "[ . 1 . 2]" 1
79 1 6 PHE QE 1 7 LEU HB3 . . 4.840 4.629 4.539 4.704 . 0 0 "[ . 1 . 2]" 1
80 1 6 PHE QE 1 7 LEU MD2 . . 4.010 3.236 3.130 3.411 . 0 0 "[ . 1 . 2]" 1
81 1 6 PHE QE 1 10 ALA MB . . 4.690 4.329 4.167 4.550 . 0 0 "[ . 1 . 2]" 1
82 1 7 LEU H 1 7 LEU HB2 . . 3.360 2.488 2.481 2.491 . 0 0 "[ . 1 . 2]" 1
83 1 7 LEU H 1 7 LEU HB3 . . 3.200 2.602 2.599 2.604 . 0 0 "[ . 1 . 2]" 1
84 1 7 LEU H 1 7 LEU MD1 . . 4.260 4.105 4.103 4.109 . 0 0 "[ . 1 . 2]" 1
85 1 7 LEU H 1 7 LEU MD2 . . 4.220 3.992 3.986 3.994 . 0 0 "[ . 1 . 2]" 1
86 1 7 LEU H 1 8 LYS H . . 3.610 2.388 2.384 2.400 . 0 0 "[ . 1 . 2]" 1
87 1 7 LEU H 1 9 GLN H . . 4.800 3.989 3.983 4.006 . 0 0 "[ . 1 . 2]" 1
88 1 7 LEU H 1 9 GLN HG2 . . 4.970 4.828 4.801 4.840 . 0 0 "[ . 1 . 2]" 1
89 1 7 LEU H 1 10 ALA MB . . 4.600 4.211 4.206 4.219 . 0 0 "[ . 1 . 2]" 1
90 1 7 LEU HA 1 7 LEU MD1 . . 4.020 3.177 3.176 3.180 . 0 0 "[ . 1 . 2]" 1
91 1 7 LEU HA 1 7 LEU MD2 . . 3.420 1.979 1.976 1.981 . 0 0 "[ . 1 . 2]" 1
92 1 7 LEU HA 1 8 LYS H . . 3.460 3.461 3.458 3.463 0.003 18 0 "[ . 1 . 2]" 1
93 1 7 LEU HA 1 12 PHE QE . . 5.070 5.098 5.093 5.102 0.032 20 0 "[ . 1 . 2]" 1
94 1 7 LEU HB2 1 7 LEU MD1 . . 3.580 3.147 3.146 3.147 . 0 0 "[ . 1 . 2]" 1
95 1 7 LEU HB2 1 7 LEU MD2 . . 3.600 2.466 2.464 2.467 . 0 0 "[ . 1 . 2]" 1
96 1 7 LEU HB2 1 8 LYS H . . 4.040 3.956 3.952 3.961 . 0 0 "[ . 1 . 2]" 1
97 1 7 LEU HB2 1 9 GLN H . . 5.300 5.278 5.276 5.280 . 0 0 "[ . 1 . 2]" 1
98 1 7 LEU HB3 1 7 LEU MD1 . . 2.940 2.117 2.117 2.118 . 0 0 "[ . 1 . 2]" 1
99 1 7 LEU HB3 1 7 LEU MD2 . . 3.280 3.177 3.176 3.178 . 0 0 "[ . 1 . 2]" 1
100 1 7 LEU HB3 1 8 LYS H . . 3.780 2.950 2.942 2.961 . 0 0 "[ . 1 . 2]" 1
101 1 7 LEU HB3 1 8 LYS HA . . 4.570 4.190 4.187 4.191 . 0 0 "[ . 1 . 2]" 1
102 1 7 LEU HB3 1 9 GLN H . . 4.970 4.754 4.752 4.758 . 0 0 "[ . 1 . 2]" 1
103 1 7 LEU HB3 1 11 TRP HD1 . . 5.500 5.296 5.293 5.299 . 0 0 "[ . 1 . 2]" 1
104 1 7 LEU HB3 1 12 PHE QE . . 5.230 5.253 5.248 5.259 0.029 13 0 "[ . 1 . 2]" 1
105 1 7 LEU MD1 1 8 LYS H . . 4.110 3.512 3.502 3.522 . 0 0 "[ . 1 . 2]" 1
106 1 7 LEU MD1 1 10 ALA MB . . 4.150 3.930 3.917 3.941 . 0 0 "[ . 1 . 2]" 1
107 1 7 LEU MD1 1 11 TRP H . . 4.930 4.224 4.215 4.228 . 0 0 "[ . 1 . 2]" 1
108 1 7 LEU MD1 1 11 TRP QB . . 4.530 3.743 3.739 3.745 . 0 0 "[ . 1 . 2]" 1
109 1 7 LEU MD1 1 11 TRP HD1 . . 3.790 1.981 1.979 1.982 . 0 0 "[ . 1 . 2]" 1
110 1 7 LEU MD1 1 11 TRP HE1 . . 4.440 3.152 3.149 3.154 . 0 0 "[ . 1 . 2]" 1
111 1 7 LEU MD1 1 11 TRP HZ2 . . 5.500 5.547 5.545 5.548 0.048 7 0 "[ . 1 . 2]" 1
112 1 7 LEU MD1 1 12 PHE H . . 5.500 5.464 5.452 5.477 . 0 0 "[ . 1 . 2]" 1
113 1 7 LEU MD1 1 12 PHE QE . . 3.660 3.039 3.031 3.046 . 0 0 "[ . 1 . 2]" 1
114 1 7 LEU MD2 1 8 LYS H . . 4.610 4.486 4.484 4.488 . 0 0 "[ . 1 . 2]" 1
115 1 7 LEU MD2 1 8 LYS HA . . 4.800 4.771 4.762 4.776 . 0 0 "[ . 1 . 2]" 1
116 1 7 LEU MD2 1 9 GLN H . . 4.370 4.422 4.413 4.430 0.060 18 0 "[ . 1 . 2]" 1
117 1 7 LEU MD2 1 10 ALA H . . 4.240 4.025 4.010 4.029 . 0 0 "[ . 1 . 2]" 1
118 1 7 LEU MD2 1 10 ALA MB . . 3.560 2.408 2.388 2.423 . 0 0 "[ . 1 . 2]" 1
119 1 7 LEU MD2 1 11 TRP H . . 4.390 3.558 3.542 3.563 . 0 0 "[ . 1 . 2]" 1
120 1 7 LEU MD2 1 11 TRP QB . . 4.080 3.802 3.795 3.806 . 0 0 "[ . 1 . 2]" 1
121 1 7 LEU MD2 1 11 TRP HD1 . . 3.450 2.361 2.360 2.365 . 0 0 "[ . 1 . 2]" 1
122 1 7 LEU MD2 1 11 TRP HE1 . . 3.970 1.888 1.887 1.891 . 0 0 "[ . 1 . 2]" 1
123 1 7 LEU MD2 1 11 TRP HE3 . . 5.330 5.333 5.325 5.336 0.006 13 0 "[ . 1 . 2]" 1
124 1 7 LEU MD2 1 11 TRP HZ2 . . 4.770 3.736 3.733 3.737 . 0 0 "[ . 1 . 2]" 1
125 1 7 LEU MD2 1 12 PHE QE . . 4.220 4.267 4.262 4.270 0.050 7 0 "[ . 1 . 2]" 1
126 1 8 LYS H 1 9 GLN H . . 3.550 2.605 2.604 2.605 . 0 0 "[ . 1 . 2]" 1
127 1 8 LYS H 1 9 GLN HG2 . . 4.590 4.313 4.287 4.332 . 0 0 "[ . 1 . 2]" 1
128 1 8 LYS HA 1 11 TRP QB . . 5.420 5.035 5.012 5.054 . 0 0 "[ . 1 . 2]" 1
129 1 8 LYS HA 1 12 PHE QE . . 3.840 2.365 2.350 2.381 . 0 0 "[ . 1 . 2]" 1
130 1 9 GLN H 1 9 GLN HB2 . . 3.970 3.879 3.877 3.880 . 0 0 "[ . 1 . 2]" 1
131 1 9 GLN H 1 9 GLN HB3 . . 3.210 3.033 3.029 3.038 . 0 0 "[ . 1 . 2]" 1
132 1 9 GLN H 1 9 GLN HG2 . . 3.560 2.411 2.408 2.414 . 0 0 "[ . 1 . 2]" 1
133 1 9 GLN H 1 10 ALA MB . . 4.170 3.421 3.415 3.430 . 0 0 "[ . 1 . 2]" 1
134 1 9 GLN HA 1 11 TRP QB . . 4.980 5.039 5.037 5.040 0.060 10 0 "[ . 1 . 2]" 1
135 1 9 GLN HA 1 12 PHE H . . 3.970 2.752 2.749 2.755 . 0 0 "[ . 1 . 2]" 1
136 1 9 GLN HA 1 12 PHE QD . . 3.730 2.312 2.304 2.316 . 0 0 "[ . 1 . 2]" 1
137 1 9 GLN HA 1 13 ILE MG . . 4.280 4.289 4.284 4.292 0.012 20 0 "[ . 1 . 2]" 1
138 1 9 GLN HB2 1 9 GLN QE . . 4.470 3.372 2.212 3.935 . 0 0 "[ . 1 . 2]" 1
139 1 9 GLN HB2 1 10 ALA H . . 4.120 4.031 4.029 4.036 . 0 0 "[ . 1 . 2]" 1
140 1 9 GLN HB2 1 11 TRP H . . 5.420 5.396 5.394 5.400 . 0 0 "[ . 1 . 2]" 1
141 1 9 GLN HB3 1 9 GLN QE . . 4.150 3.559 2.488 3.916 . 0 0 "[ . 1 . 2]" 1
142 1 9 GLN HB3 1 9 GLN HE22 . . 4.900 4.215 3.540 4.463 . 0 0 "[ . 1 . 2]" 1
143 1 9 GLN HB3 1 10 ALA H . . 3.950 3.864 3.860 3.867 . 0 0 "[ . 1 . 2]" 1
144 1 9 GLN HB3 1 12 PHE QD . . 4.450 4.536 4.531 4.541 0.091 18 0 "[ . 1 . 2]" 1
145 1 9 GLN QE 1 9 GLN HG3 . . 3.300 2.288 2.185 2.676 . 0 0 "[ . 1 . 2]" 1
146 1 9 GLN QE 1 13 ILE MG . . 4.830 4.452 3.898 4.795 . 0 0 "[ . 1 . 2]" 1
147 1 9 GLN HG2 1 10 ALA H . . 4.060 2.067 2.048 2.111 . 0 0 "[ . 1 . 2]" 1
148 1 9 GLN HG2 1 10 ALA MB . . 4.450 3.522 3.503 3.561 . 0 0 "[ . 1 . 2]" 1
149 1 9 GLN HG2 1 11 TRP H . . 5.500 4.735 4.714 4.784 . 0 0 "[ . 1 . 2]" 1
150 1 9 GLN HG3 1 10 ALA H . . 4.510 3.199 3.145 3.232 . 0 0 "[ . 1 . 2]" 1
151 1 9 GLN HG3 1 10 ALA MB . . 4.760 4.172 4.124 4.201 . 0 0 "[ . 1 . 2]" 1
152 1 9 GLN HG3 1 11 TRP H . . 5.500 5.299 5.237 5.331 . 0 0 "[ . 1 . 2]" 1
153 1 9 GLN HG3 1 13 ILE HA . . 5.450 5.476 5.473 5.477 0.027 16 0 "[ . 1 . 2]" 1
154 1 9 GLN HG3 1 13 ILE MG . . 3.740 3.600 3.588 3.619 . 0 0 "[ . 1 . 2]" 1
155 1 10 ALA H 1 10 ALA HA . . 2.880 2.724 2.723 2.727 . 0 0 "[ . 1 . 2]" 1
156 1 10 ALA H 1 10 ALA MB . . 2.930 2.198 2.189 2.207 . 0 0 "[ . 1 . 2]" 1
157 1 10 ALA H 1 11 TRP H . . 3.600 2.870 2.866 2.873 . 0 0 "[ . 1 . 2]" 1
158 1 10 ALA H 1 11 TRP QB . . 5.070 4.974 4.967 4.977 . 0 0 "[ . 1 . 2]" 1
159 1 10 ALA HA 1 11 TRP H . . 3.540 3.517 3.516 3.518 . 0 0 "[ . 1 . 2]" 1
160 1 10 ALA MB 1 11 TRP H . . 3.340 2.723 2.716 2.731 . 0 0 "[ . 1 . 2]" 1
161 1 10 ALA MB 1 11 TRP HA . . 4.420 3.932 3.927 3.939 . 0 0 "[ . 1 . 2]" 1
162 1 10 ALA MB 1 11 TRP QB . . 4.200 4.151 4.147 4.155 . 0 0 "[ . 1 . 2]" 1
163 1 10 ALA MB 1 11 TRP HD1 . . 4.400 4.179 4.169 4.191 . 0 0 "[ . 1 . 2]" 1
164 1 10 ALA MB 1 11 TRP HE1 . . 4.730 4.417 4.410 4.426 . 0 0 "[ . 1 . 2]" 1
165 1 10 ALA MB 1 11 TRP HE3 . . 4.580 4.576 4.572 4.580 0.000 17 0 "[ . 1 . 2]" 1
166 1 10 ALA MB 1 12 PHE H . . 4.410 4.386 4.383 4.388 . 0 0 "[ . 1 . 2]" 1
167 1 11 TRP H 1 11 TRP QB . . 3.000 2.416 2.413 2.417 . 0 0 "[ . 1 . 2]" 1
168 1 11 TRP H 1 11 TRP HD1 . . 4.310 3.703 3.702 3.704 . 0 0 "[ . 1 . 2]" 1
169 1 11 TRP H 1 11 TRP HE3 . . 4.780 4.590 4.588 4.592 . 0 0 "[ . 1 . 2]" 1
170 1 11 TRP H 1 12 PHE HA . . 5.170 4.885 4.883 4.888 . 0 0 "[ . 1 . 2]" 1
171 1 11 TRP H 1 12 PHE QD . . 4.450 3.067 3.055 3.076 . 0 0 "[ . 1 . 2]" 1
172 1 11 TRP HA 1 11 TRP HE3 . . 4.250 1.977 1.976 1.978 . 0 0 "[ . 1 . 2]" 1
173 1 11 TRP QB 1 11 TRP HE1 . . 4.390 4.375 4.374 4.375 . 0 0 "[ . 1 . 2]" 1
174 1 11 TRP QB 1 12 PHE H . . 3.410 2.897 2.892 2.903 . 0 0 "[ . 1 . 2]" 1
175 1 11 TRP QB 1 12 PHE HA . . 4.370 4.139 4.135 4.144 . 0 0 "[ . 1 . 2]" 1
176 1 11 TRP QB 1 12 PHE QE . . 4.650 2.963 2.946 2.974 . 0 0 "[ . 1 . 2]" 1
177 1 11 TRP HE3 1 12 PHE H . . 5.500 5.408 5.406 5.410 . 0 0 "[ . 1 . 2]" 1
178 1 12 PHE H 1 12 PHE HB2 . . 3.440 2.948 2.942 2.956 . 0 0 "[ . 1 . 2]" 1
179 1 12 PHE H 1 12 PHE HB3 . . 3.780 3.747 3.744 3.751 . 0 0 "[ . 1 . 2]" 1
180 1 12 PHE H 1 12 PHE QD . . 3.670 2.081 2.073 2.087 . 0 0 "[ . 1 . 2]" 1
181 1 12 PHE H 1 13 ILE H . . 4.310 4.202 4.195 4.206 . 0 0 "[ . 1 . 2]" 1
182 1 12 PHE H 1 13 ILE HA . . 5.170 5.040 5.034 5.046 . 0 0 "[ . 1 . 2]" 1
183 1 12 PHE H 1 13 ILE MG . . 4.580 4.521 4.502 4.556 . 0 0 "[ . 1 . 2]" 1
184 1 12 PHE HA 1 12 PHE QD . . 3.470 3.277 3.272 3.285 . 0 0 "[ . 1 . 2]" 1
185 1 12 PHE HA 1 13 ILE H . . 3.050 2.150 2.149 2.150 . 0 0 "[ . 1 . 2]" 1
186 1 12 PHE HB2 1 13 ILE H . . 4.210 4.127 4.126 4.131 . 0 0 "[ . 1 . 2]" 1
187 1 12 PHE HB2 1 13 ILE HA . . 4.740 4.437 4.433 4.439 . 0 0 "[ . 1 . 2]" 1
188 1 12 PHE HB2 1 13 ILE MG . . 5.400 5.066 5.024 5.080 . 0 0 "[ . 1 . 2]" 1
189 1 12 PHE HB3 1 13 ILE H . . 3.990 3.759 3.758 3.764 . 0 0 "[ . 1 . 2]" 1
190 1 12 PHE QD 1 13 ILE H . . 5.220 4.927 4.925 4.931 . 0 0 "[ . 1 . 2]" 1
191 1 12 PHE QD 1 13 ILE HG12 . . 5.470 5.575 5.567 5.600 0.130 9 0 "[ . 1 . 2]" 1
192 1 13 ILE H 1 13 ILE HB . . 3.580 3.504 3.496 3.529 . 0 0 "[ . 1 . 2]" 1
193 1 13 ILE H 1 13 ILE HG12 . . 3.780 2.583 2.570 2.590 . 0 0 "[ . 1 . 2]" 1
194 1 13 ILE H 1 13 ILE HG13 . . 3.850 2.235 2.233 2.237 . 0 0 "[ . 1 . 2]" 1
195 1 13 ILE H 1 13 ILE MG . . 4.460 3.694 3.682 3.699 . 0 0 "[ . 1 . 2]" 1
196 1 13 ILE HA 1 13 ILE HG12 . . 3.700 3.345 3.335 3.378 . 0 0 "[ . 1 . 2]" 1
197 1 13 ILE HA 1 13 ILE HG13 . . 3.820 3.700 3.698 3.701 . 0 0 "[ . 1 . 2]" 1
198 1 13 ILE HA 1 13 ILE MG . . 2.810 2.103 1.942 2.144 . 0 0 "[ . 1 . 2]" 1
199 1 13 ILE HG12 1 13 ILE MG . . 3.080 2.400 2.359 2.410 . 0 0 "[ . 1 . 2]" 1
200 1 13 ILE HG13 1 13 ILE MG . . 3.210 3.200 3.186 3.204 . 0 0 "[ . 1 . 2]" 1
201 1 15 ASN H 1 15 ASN HB2 . . 3.860 2.944 2.260 3.771 . 0 0 "[ . 1 . 2]" 1
202 1 15 ASN H 1 15 ASN QB . . 3.230 2.569 2.177 3.120 . 0 0 "[ . 1 . 2]" 1
203 1 15 ASN H 1 15 ASN HB3 . . 3.860 3.183 2.331 3.829 . 0 0 "[ . 1 . 2]" 1
204 1 15 ASN H 1 15 ASN QD . . 4.320 3.739 2.140 4.321 0.001 14 0 "[ . 1 . 2]" 1
205 1 15 ASN HA 1 17 GLU H . . 4.580 3.957 3.519 4.303 . 0 0 "[ . 1 . 2]" 1
206 1 15 ASN HA 1 18 GLN H . . 4.580 3.871 3.611 4.482 . 0 0 "[ . 1 . 2]" 1
207 1 15 ASN HA 1 18 GLN HA . . 5.130 4.638 4.113 5.107 . 0 0 "[ . 1 . 2]" 1
208 1 15 ASN HA 1 18 GLN QB . . 4.610 2.803 2.025 4.443 . 0 0 "[ . 1 . 2]" 1
209 1 15 ASN QB 1 15 ASN QD . . 2.890 2.125 2.062 2.519 . 0 0 "[ . 1 . 2]" 1
210 1 15 ASN HB2 1 15 ASN HD22 . . 4.050 3.660 3.433 4.039 . 0 0 "[ . 1 . 2]" 1
211 1 15 ASN HB3 1 15 ASN HD22 . . 4.050 3.740 3.435 4.095 0.045 8 0 "[ . 1 . 2]" 1
212 1 17 GLU H 1 17 GLU HB2 . . 3.610 2.510 2.335 2.791 . 0 0 "[ . 1 . 2]" 1
213 1 17 GLU H 1 17 GLU QB . . 3.100 2.380 2.307 2.479 . 0 0 "[ . 1 . 2]" 1
214 1 17 GLU H 1 17 GLU HB3 . . 3.610 3.238 2.710 3.613 0.003 6 0 "[ . 1 . 2]" 1
215 1 17 GLU H 1 18 GLN H . . 3.510 2.842 2.735 2.963 . 0 0 "[ . 1 . 2]" 1
216 1 17 GLU HA 1 18 GLN H . . 2.910 2.858 2.856 2.859 . 0 0 "[ . 1 . 2]" 1
217 1 18 GLN H 1 18 GLN HB2 . . 3.380 2.328 2.086 2.904 . 0 0 "[ . 1 . 2]" 1
218 1 18 GLN H 1 18 GLN HB3 . . 3.380 3.006 2.398 3.371 . 0 0 "[ . 1 . 2]" 1
219 1 18 GLN H 1 18 GLN QG . . 4.020 3.733 3.268 4.020 0.000 17 0 "[ . 1 . 2]" 1
220 1 18 GLN QB 1 18 GLN QE . . 3.640 3.141 2.020 3.594 . 0 0 "[ . 1 . 2]" 1
221 1 18 GLN QB 1 20 TYR QB . . 4.610 4.119 3.613 4.569 . 0 0 "[ . 1 . 2]" 1
222 1 18 GLN QB 1 20 TYR QD . . 4.380 2.628 2.213 3.314 . 0 0 "[ . 1 . 2]" 1
223 1 18 GLN QB 1 20 TYR QE . . 4.360 3.077 2.281 4.149 . 0 0 "[ . 1 . 2]" 1
224 1 18 GLN HB2 1 20 TYR QD . . 5.040 4.037 3.406 4.657 . 0 0 "[ . 1 . 2]" 1
225 1 18 GLN HB2 1 20 TYR QE . . 5.240 4.196 3.413 5.166 . 0 0 "[ . 1 . 2]" 1
226 1 18 GLN HB3 1 20 TYR QD . . 5.040 2.671 2.229 3.420 . 0 0 "[ . 1 . 2]" 1
227 1 18 GLN HB3 1 20 TYR QE . . 5.240 3.181 2.305 4.580 . 0 0 "[ . 1 . 2]" 1
228 1 20 TYR H 1 20 TYR QB . . 3.110 2.787 2.685 2.901 . 0 0 "[ . 1 . 2]" 1
229 1 20 TYR H 1 20 TYR QD . . 4.360 4.146 3.977 4.364 0.004 19 0 "[ . 1 . 2]" 1
230 1 20 TYR H 1 21 VAL H . . 4.250 4.222 4.129 4.359 0.109 19 0 "[ . 1 . 2]" 1
231 1 20 TYR H 1 21 VAL HA . . 4.870 4.590 4.536 4.688 . 0 0 "[ . 1 . 2]" 1
232 1 20 TYR H 1 21 VAL MG1 . . 5.100 4.673 4.471 5.088 . 0 0 "[ . 1 . 2]" 1
233 1 20 TYR HA 1 20 TYR QE . . 4.410 4.287 4.215 4.380 . 0 0 "[ . 1 . 2]" 1
234 1 20 TYR QB 1 21 VAL H . . 4.000 3.026 2.140 3.227 . 0 0 "[ . 1 . 2]" 1
235 1 20 TYR QB 1 21 VAL HA . . 5.120 4.399 4.174 4.466 . 0 0 "[ . 1 . 2]" 1
236 1 20 TYR QB 1 21 VAL MG2 . . 4.360 4.049 3.255 4.235 . 0 0 "[ . 1 . 2]" 1
237 1 20 TYR QD 1 21 VAL H . . 4.730 2.952 2.231 3.165 . 0 0 "[ . 1 . 2]" 1
238 1 20 TYR QD 1 21 VAL MG2 . . 4.560 3.662 2.970 3.881 . 0 0 "[ . 1 . 2]" 1
239 1 20 TYR QE 1 21 VAL MG2 . . 5.500 5.256 4.374 5.496 . 0 0 "[ . 1 . 2]" 1
240 1 21 VAL H 1 21 VAL HB . . 3.650 3.642 3.624 3.652 0.002 19 0 "[ . 1 . 2]" 1
241 1 21 VAL H 1 21 VAL MG2 . . 3.520 1.988 1.918 2.149 . 0 0 "[ . 1 . 2]" 1
242 1 21 VAL H 1 22 GLN H . . 4.780 4.575 4.446 4.609 . 0 0 "[ . 1 . 2]" 1
243 1 21 VAL HA 1 22 GLN H . . 2.860 2.226 2.144 2.268 . 0 0 "[ . 1 . 2]" 1
244 1 21 VAL HA 1 22 GLN QB . . 4.490 4.138 4.002 4.410 . 0 0 "[ . 1 . 2]" 1
245 1 21 VAL MG1 1 22 GLN H . . 4.140 3.812 3.694 3.938 . 0 0 "[ . 1 . 2]" 1
246 1 21 VAL MG2 1 22 GLN H . . 4.680 3.809 3.648 4.092 . 0 0 "[ . 1 . 2]" 1
247 1 22 GLN H 1 22 GLN HB2 . . 3.740 2.729 2.161 3.666 . 0 0 "[ . 1 . 2]" 1
248 1 22 GLN H 1 22 GLN HB3 . . 3.740 2.769 2.379 3.552 . 0 0 "[ . 1 . 2]" 1
249 1 22 GLN H 1 22 GLN QG . . 4.250 3.503 1.947 4.087 . 0 0 "[ . 1 . 2]" 1
250 1 22 GLN H 1 23 THR H . . 4.660 4.511 4.330 4.624 . 0 0 "[ . 1 . 2]" 1
251 1 22 GLN HA 1 23 THR H . . 2.940 2.171 2.138 2.247 . 0 0 "[ . 1 . 2]" 1
252 1 22 GLN QG 1 23 THR H . . 4.650 3.184 2.292 4.213 . 0 0 "[ . 1 . 2]" 1
253 1 22 GLN QG 1 23 THR MG . . 4.980 4.606 3.168 4.975 . 0 0 "[ . 1 . 2]" 1
254 1 23 THR H 1 23 THR HB . . 4.140 3.406 2.570 3.741 . 0 0 "[ . 1 . 2]" 1
255 1 23 THR H 1 23 THR MG . . 3.960 2.507 1.914 3.604 . 0 0 "[ . 1 . 2]" 1
256 1 23 THR HA 1 23 THR HB . . 2.960 2.507 2.387 2.951 . 0 0 "[ . 1 . 2]" 1
257 1 23 THR HA 1 23 THR MG . . 3.650 2.523 1.977 3.205 . 0 0 "[ . 1 . 2]" 1
258 1 23 THR HA 1 24 VAL H . . 3.160 2.209 2.142 2.275 . 0 0 "[ . 1 . 2]" 1
259 1 23 THR HB 1 24 VAL H . . 4.460 3.496 2.767 4.155 . 0 0 "[ . 1 . 2]" 1
260 1 24 VAL H 1 24 VAL HB . . 3.660 2.967 2.449 3.657 . 0 0 "[ . 1 . 2]" 1
261 1 24 VAL H 1 24 VAL QG . . 3.840 2.138 1.915 2.760 . 0 0 "[ . 1 . 2]" 1
262 1 24 VAL HB 1 25 LYS H . . 4.850 3.830 2.196 4.451 . 0 0 "[ . 1 . 2]" 1
263 1 24 VAL QG 1 25 LYS H . . 4.190 2.473 2.031 3.357 . 0 0 "[ . 1 . 2]" 1
264 1 24 VAL QG 1 25 LYS HA . . 3.970 3.491 2.982 3.924 . 0 0 "[ . 1 . 2]" 1
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