NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
602405 |
2n7q   |
25817 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n7q
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 215
_Distance_constraint_stats_list.Viol_count 380
_Distance_constraint_stats_list.Viol_total 993.587
_Distance_constraint_stats_list.Viol_max 0.558
_Distance_constraint_stats_list.Viol_rms 0.0480
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0116
_Distance_constraint_stats_list.Viol_average_violations_only 0.1307
_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 9 ALA 0.128 0.057 6 0 "[ . 1 . 2]"
1 10 SER 0.128 0.057 6 0 "[ . 1 . 2]"
1 11 LYS 0.053 0.053 19 0 "[ . 1 . 2]"
1 12 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 GLU 0.048 0.048 18 0 "[ . 1 . 2]"
1 15 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ILE 1.973 0.245 2 0 "[ . 1 . 2]"
1 17 THR 1.841 0.245 2 0 "[ . 1 . 2]"
1 18 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 VAL 0.094 0.036 19 0 "[ . 1 . 2]"
1 21 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ILE 2.205 0.182 9 0 "[ . 1 . 2]"
1 25 LEU 0.045 0.024 8 0 "[ . 1 . 2]"
1 26 ILE 5.806 0.446 17 0 "[ . 1 . 2]"
1 27 PHE 3.817 0.446 17 0 "[ . 1 . 2]"
1 28 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LEU 1.732 0.140 10 0 "[ . 1 . 2]"
1 30 ILE 1.687 0.140 10 0 "[ . 1 . 2]"
1 31 VAL 5.874 0.353 14 0 "[ . 1 . 2]"
1 32 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 TYR 5.874 0.353 14 0 "[ . 1 . 2]"
1 34 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ILE 0.651 0.145 2 0 "[ . 1 . 2]"
1 36 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ALA 0.092 0.048 19 0 "[ . 1 . 2]"
1 38 LYS 2.094 0.155 12 0 "[ . 1 . 2]"
1 39 ALA 3.220 0.155 12 0 "[ . 1 . 2]"
1 40 ASP 3.545 0.148 13 0 "[ . 1 . 2]"
1 41 VAL 3.772 0.229 13 0 "[ . 1 . 2]"
1 42 LEU 14.860 0.345 12 0 "[ . 1 . 2]"
1 43 PHE 15.561 0.558 14 3 "[ . -1 +.* 2]"
1 44 ILE 8.963 0.558 14 3 "[ . -1 +.* 2]"
1 45 ALA 8.235 0.342 12 0 "[ . 1 . 2]"
1 46 PRO 0.371 0.334 19 0 "[ . 1 . 2]"
1 47 ARG 0.659 0.334 19 0 "[ . 1 . 2]"
1 48 GLU 0.627 0.120 18 0 "[ . 1 . 2]"
1 49 PRO 1.028 0.288 6 0 "[ . 1 . 2]"
1 50 GLY 1.028 0.288 6 0 "[ . 1 . 2]"
1 51 ALA 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 9 ALA HA 1 10 SER H 2.635 . 3.470 2.900 2.156 3.527 0.057 6 0 "[ . 1 . 2]" 1
2 1 9 ALA MB 1 10 SER H 2.785 . 3.770 2.974 1.764 3.678 0.036 16 0 "[ . 1 . 2]" 1
3 1 10 SER H 1 10 SER HB2 2.960 . 4.120 2.971 2.082 3.955 . 0 0 "[ . 1 . 2]" 1
4 1 10 SER H 1 10 SER HB3 2.960 . 4.120 3.059 2.118 4.034 . 0 0 "[ . 1 . 2]" 1
5 1 10 SER H 1 11 LYS H 3.450 . 5.100 2.907 2.600 4.652 . 0 0 "[ . 1 . 2]" 1
6 1 10 SER QB 1 11 LYS H 2.950 . 4.100 3.118 2.371 3.835 . 0 0 "[ . 1 . 2]" 1
7 1 10 SER HB2 1 11 LYS H 3.280 . 4.760 3.706 2.421 4.512 . 0 0 "[ . 1 . 2]" 1
8 1 10 SER HB3 1 11 LYS H 3.280 . 4.760 3.609 2.674 4.559 . 0 0 "[ . 1 . 2]" 1
9 1 11 LYS H 1 11 LYS QB 2.735 . 3.670 2.301 2.049 2.663 . 0 0 "[ . 1 . 2]" 1
10 1 11 LYS H 1 11 LYS QG 3.050 . 4.300 2.853 1.747 3.968 0.053 19 0 "[ . 1 . 2]" 1
11 1 11 LYS H 1 12 GLU H 2.470 . 3.140 2.729 2.636 2.855 . 0 0 "[ . 1 . 2]" 1
12 1 11 LYS HA 1 14 GLU H 3.100 . 4.400 3.483 3.303 3.691 . 0 0 "[ . 1 . 2]" 1
13 1 11 LYS QB 1 12 GLU H 3.000 . 4.200 2.651 2.291 3.326 . 0 0 "[ . 1 . 2]" 1
14 1 12 GLU H 1 12 GLU HB2 2.945 . 4.090 2.430 2.096 3.587 . 0 0 "[ . 1 . 2]" 1
15 1 12 GLU H 1 12 GLU HB3 2.945 . 4.090 3.168 2.474 3.594 . 0 0 "[ . 1 . 2]" 1
16 1 12 GLU H 1 12 GLU QG 2.975 . 4.150 3.091 1.849 4.040 . 0 0 "[ . 1 . 2]" 1
17 1 12 GLU H 1 13 LEU H 2.895 . 3.990 2.729 2.608 2.839 . 0 0 "[ . 1 . 2]" 1
18 1 12 GLU HB2 1 13 LEU H 3.135 . 4.470 3.096 2.390 3.778 . 0 0 "[ . 1 . 2]" 1
19 1 12 GLU HB3 1 13 LEU H 3.135 . 4.470 3.064 2.322 4.045 . 0 0 "[ . 1 . 2]" 1
20 1 13 LEU H 1 13 LEU QB 2.810 . 3.820 2.276 2.209 2.441 . 0 0 "[ . 1 . 2]" 1
21 1 13 LEU H 1 14 GLU H 2.810 . 3.820 2.662 2.529 2.746 . 0 0 "[ . 1 . 2]" 1
22 1 13 LEU H 1 15 LEU H 3.195 . 4.590 4.273 4.031 4.528 . 0 0 "[ . 1 . 2]" 1
23 1 13 LEU QB 1 14 GLU H 2.910 . 4.020 2.649 2.490 2.836 . 0 0 "[ . 1 . 2]" 1
24 1 14 GLU H 1 14 GLU QB 2.680 . 3.560 2.193 2.067 2.443 . 0 0 "[ . 1 . 2]" 1
25 1 14 GLU H 1 14 GLU QG 2.885 . 3.970 3.398 2.239 4.018 0.048 18 0 "[ . 1 . 2]" 1
26 1 14 GLU H 1 15 LEU H 2.740 . 3.680 2.709 2.579 2.837 . 0 0 "[ . 1 . 2]" 1
27 1 14 GLU HA 1 18 LEU H 3.250 . 4.700 4.189 3.927 4.444 . 0 0 "[ . 1 . 2]" 1
28 1 14 GLU QB 1 15 LEU H 3.140 . 4.480 2.515 2.287 2.740 . 0 0 "[ . 1 . 2]" 1
29 1 15 LEU H 1 15 LEU QB 2.855 . 3.910 2.279 2.202 2.439 . 0 0 "[ . 1 . 2]" 1
30 1 15 LEU H 1 15 LEU QD 3.020 . 4.240 2.944 1.958 3.141 . 0 0 "[ . 1 . 2]" 1
31 1 15 LEU QB 1 16 ILE H 2.870 . 3.940 2.558 2.437 2.660 . 0 0 "[ . 1 . 2]" 1
32 1 16 ILE H 1 16 ILE HB 2.960 . 4.120 2.428 2.337 2.594 . 0 0 "[ . 1 . 2]" 1
33 1 16 ILE H 1 16 ILE MD 2.805 . 3.810 3.474 2.880 3.869 0.059 16 0 "[ . 1 . 2]" 1
34 1 16 ILE H 1 17 THR H 3.100 . 4.400 2.737 2.592 2.868 . 0 0 "[ . 1 . 2]" 1
35 1 16 ILE HB 1 17 THR H 3.120 . 4.440 2.526 2.361 2.701 . 0 0 "[ . 1 . 2]" 1
36 1 16 ILE MD 1 17 THR H 3.145 . 4.490 4.526 4.251 4.735 0.245 2 0 "[ . 1 . 2]" 1
37 1 17 THR H 1 18 LEU H 3.050 . 4.300 2.735 2.572 2.853 . 0 0 "[ . 1 . 2]" 1
38 1 17 THR HA 1 20 VAL H 3.315 . 4.830 3.588 3.347 3.838 . 0 0 "[ . 1 . 2]" 1
39 1 17 THR HA 1 21 GLY H 3.245 . 4.690 4.195 3.957 4.526 . 0 0 "[ . 1 . 2]" 1
40 1 17 THR HB 1 18 LEU H 3.085 . 4.370 2.538 2.405 2.678 . 0 0 "[ . 1 . 2]" 1
41 1 18 LEU H 1 18 LEU HB2 2.800 . 3.800 2.189 2.064 2.525 . 0 0 "[ . 1 . 2]" 1
42 1 18 LEU H 1 18 LEU QB 2.520 . 3.240 2.128 2.044 2.262 . 0 0 "[ . 1 . 2]" 1
43 1 18 LEU H 1 18 LEU HB3 2.800 . 3.800 3.189 2.543 3.546 . 0 0 "[ . 1 . 2]" 1
44 1 18 LEU H 1 19 THR H 2.870 . 3.940 2.704 2.606 2.805 . 0 0 "[ . 1 . 2]" 1
45 1 18 LEU H 1 20 VAL H 3.145 . 4.490 4.251 4.072 4.428 . 0 0 "[ . 1 . 2]" 1
46 1 18 LEU QB 1 19 THR H 2.910 . 4.020 2.605 2.388 2.784 . 0 0 "[ . 1 . 2]" 1
47 1 19 THR H 1 19 THR HB 2.820 . 3.840 2.503 2.393 2.628 . 0 0 "[ . 1 . 2]" 1
48 1 19 THR H 1 20 VAL H 2.915 . 4.030 2.750 2.609 2.872 . 0 0 "[ . 1 . 2]" 1
49 1 19 THR HA 1 22 PHE H 3.025 . 4.250 3.572 3.370 3.860 . 0 0 "[ . 1 . 2]" 1
50 1 20 VAL H 1 20 VAL HB 2.835 . 3.870 2.486 2.390 2.591 . 0 0 "[ . 1 . 2]" 1
51 1 20 VAL H 1 20 VAL MG1 2.935 . 4.070 3.741 3.728 3.750 . 0 0 "[ . 1 . 2]" 1
52 1 20 VAL H 1 20 VAL QG 2.645 . 3.490 2.191 2.027 2.407 . 0 0 "[ . 1 . 2]" 1
53 1 20 VAL H 1 20 VAL MG2 2.935 . 4.070 2.207 2.036 2.438 . 0 0 "[ . 1 . 2]" 1
54 1 20 VAL H 1 21 GLY H 3.050 . 4.300 2.714 2.620 2.850 . 0 0 "[ . 1 . 2]" 1
55 1 20 VAL H 1 22 PHE H 3.125 . 4.450 4.160 3.986 4.321 . 0 0 "[ . 1 . 2]" 1
56 1 20 VAL HA 1 23 GLY H 2.790 . 3.780 3.550 3.396 3.716 . 0 0 "[ . 1 . 2]" 1
57 1 20 VAL HA 1 24 ILE H 3.050 . 4.300 4.233 4.001 4.336 0.036 19 0 "[ . 1 . 2]" 1
58 1 20 VAL HB 1 21 GLY H 2.915 . 4.030 2.515 2.245 2.678 . 0 0 "[ . 1 . 2]" 1
59 1 21 GLY H 1 22 PHE H 2.805 . 3.810 2.716 2.624 2.832 . 0 0 "[ . 1 . 2]" 1
60 1 21 GLY QA 1 24 ILE H 3.050 . 4.300 3.451 3.357 3.538 . 0 0 "[ . 1 . 2]" 1
61 1 22 PHE H 1 22 PHE HB2 2.740 . 3.680 2.553 2.459 2.702 . 0 0 "[ . 1 . 2]" 1
62 1 22 PHE H 1 22 PHE HB3 2.740 . 3.680 2.519 2.391 2.610 . 0 0 "[ . 1 . 2]" 1
63 1 22 PHE H 1 23 GLY H 2.560 . 3.320 2.706 2.593 2.841 . 0 0 "[ . 1 . 2]" 1
64 1 22 PHE HA 1 25 LEU H 3.005 . 4.210 3.480 3.344 3.719 . 0 0 "[ . 1 . 2]" 1
65 1 22 PHE HA 1 26 ILE H 3.195 . 4.590 4.337 4.148 4.418 . 0 0 "[ . 1 . 2]" 1
66 1 22 PHE QB 1 23 GLY H 2.810 . 3.820 2.466 2.278 2.647 . 0 0 "[ . 1 . 2]" 1
67 1 22 PHE HB2 1 23 GLY H 3.170 . 4.540 3.832 3.692 3.996 . 0 0 "[ . 1 . 2]" 1
68 1 22 PHE HB3 1 23 GLY H 3.170 . 4.540 2.497 2.299 2.687 . 0 0 "[ . 1 . 2]" 1
69 1 23 GLY H 1 24 ILE H 2.580 . 3.360 2.703 2.623 2.784 . 0 0 "[ . 1 . 2]" 1
70 1 23 GLY QA 1 26 ILE H 3.040 . 4.280 3.518 3.406 3.610 . 0 0 "[ . 1 . 2]" 1
71 1 24 ILE H 1 24 ILE HB 2.810 . 3.820 2.397 2.345 2.477 . 0 0 "[ . 1 . 2]" 1
72 1 24 ILE H 1 24 ILE MD 2.815 . 3.830 3.442 3.205 3.894 0.064 5 0 "[ . 1 . 2]" 1
73 1 24 ILE H 1 24 ILE QG 2.785 . 3.770 2.302 2.113 2.438 . 0 0 "[ . 1 . 2]" 1
74 1 24 ILE H 1 24 ILE MG 2.975 . 4.150 3.729 3.712 3.749 . 0 0 "[ . 1 . 2]" 1
75 1 24 ILE H 1 25 LEU H 2.860 . 3.920 2.618 2.526 2.718 . 0 0 "[ . 1 . 2]" 1
76 1 24 ILE H 1 26 ILE H 2.915 . 4.030 4.128 3.999 4.212 0.182 9 0 "[ . 1 . 2]" 1
77 1 24 ILE HA 1 27 PHE H 3.170 . 4.540 3.516 3.410 3.652 . 0 0 "[ . 1 . 2]" 1
78 1 24 ILE HA 1 28 SER H 3.300 . 4.800 3.953 3.781 4.086 . 0 0 "[ . 1 . 2]" 1
79 1 25 LEU H 1 25 LEU HB2 2.730 . 3.660 2.197 2.065 2.481 . 0 0 "[ . 1 . 2]" 1
80 1 25 LEU H 1 25 LEU HB3 2.730 . 3.660 3.133 2.592 3.585 . 0 0 "[ . 1 . 2]" 1
81 1 25 LEU H 1 25 LEU QD 2.780 . 3.760 3.193 2.226 3.735 . 0 0 "[ . 1 . 2]" 1
82 1 25 LEU H 1 26 ILE H 2.850 . 3.900 2.729 2.635 2.772 . 0 0 "[ . 1 . 2]" 1
83 1 25 LEU HA 1 28 SER H 2.910 . 4.020 3.643 3.511 3.726 . 0 0 "[ . 1 . 2]" 1
84 1 25 LEU HA 1 29 LEU H 3.000 . 4.200 4.124 4.008 4.224 0.024 8 0 "[ . 1 . 2]" 1
85 1 25 LEU QD 1 26 ILE H 2.980 . 4.160 3.915 3.113 4.143 . 0 0 "[ . 1 . 2]" 1
86 1 26 ILE H 1 26 ILE HB 2.635 . 3.470 2.442 2.370 2.528 . 0 0 "[ . 1 . 2]" 1
87 1 26 ILE H 1 26 ILE MD 3.030 . 4.260 3.266 2.960 3.452 . 0 0 "[ . 1 . 2]" 1
88 1 26 ILE H 1 26 ILE HG12 2.870 . 3.940 3.555 2.084 3.802 . 0 0 "[ . 1 . 2]" 1
89 1 26 ILE H 1 26 ILE HG13 2.870 . 3.940 2.283 2.077 3.595 . 0 0 "[ . 1 . 2]" 1
90 1 26 ILE H 1 26 ILE MG 3.255 . 4.710 3.739 3.722 3.749 . 0 0 "[ . 1 . 2]" 1
91 1 26 ILE H 1 27 PHE H 2.840 . 3.880 2.768 2.669 2.863 . 0 0 "[ . 1 . 2]" 1
92 1 26 ILE H 1 28 SER H 3.120 . 4.440 4.114 3.959 4.275 . 0 0 "[ . 1 . 2]" 1
93 1 26 ILE HB 1 27 PHE H 2.960 . 4.120 2.346 2.290 2.414 . 0 0 "[ . 1 . 2]" 1
94 1 26 ILE MD 1 27 PHE H 2.900 . 4.000 4.191 4.129 4.446 0.446 17 0 "[ . 1 . 2]" 1
95 1 27 PHE H 1 27 PHE QB 2.540 . 3.280 2.092 2.044 2.249 . 0 0 "[ . 1 . 2]" 1
96 1 27 PHE H 1 28 SER H 2.515 . 3.230 2.773 2.668 2.865 . 0 0 "[ . 1 . 2]" 1
97 1 27 PHE H 1 29 LEU H 3.175 . 4.550 4.214 4.119 4.385 . 0 0 "[ . 1 . 2]" 1
98 1 27 PHE QB 1 28 SER H 2.820 . 3.840 2.581 2.374 2.744 . 0 0 "[ . 1 . 2]" 1
99 1 28 SER H 1 29 LEU H 2.870 . 3.940 2.735 2.639 2.839 . 0 0 "[ . 1 . 2]" 1
100 1 28 SER H 1 30 ILE H 3.615 . 5.430 4.393 4.265 4.539 . 0 0 "[ . 1 . 2]" 1
101 1 28 SER HA 1 32 THR H 3.650 . 5.500 4.129 3.922 4.376 . 0 0 "[ . 1 . 2]" 1
102 1 29 LEU H 1 29 LEU HB2 2.810 . 3.820 2.511 2.452 2.586 . 0 0 "[ . 1 . 2]" 1
103 1 29 LEU H 1 29 LEU HB3 2.810 . 3.820 2.554 2.487 2.596 . 0 0 "[ . 1 . 2]" 1
104 1 29 LEU H 1 29 LEU QD 2.770 . 3.740 3.673 3.607 3.736 . 0 0 "[ . 1 . 2]" 1
105 1 29 LEU H 1 30 ILE H 2.550 . 3.300 2.751 2.605 2.857 . 0 0 "[ . 1 . 2]" 1
106 1 29 LEU H 1 31 VAL H 3.075 . 4.350 3.941 3.854 4.070 . 0 0 "[ . 1 . 2]" 1
107 1 29 LEU HA 1 32 THR H 3.170 . 4.540 3.485 3.372 3.607 . 0 0 "[ . 1 . 2]" 1
108 1 29 LEU HA 1 33 TYR H 3.000 . 4.200 4.021 3.920 4.121 . 0 0 "[ . 1 . 2]" 1
109 1 29 LEU HB2 1 30 ILE H 2.725 . 3.650 3.734 3.684 3.790 0.140 10 0 "[ . 1 . 2]" 1
110 1 29 LEU HB3 1 30 ILE H 2.725 . 3.650 2.359 2.280 2.486 . 0 0 "[ . 1 . 2]" 1
111 1 29 LEU QD 1 30 ILE H 3.050 . 4.300 3.376 2.523 3.861 . 0 0 "[ . 1 . 2]" 1
112 1 30 ILE H 1 30 ILE HB 2.910 . 4.020 2.472 2.396 2.553 . 0 0 "[ . 1 . 2]" 1
113 1 30 ILE H 1 30 ILE MD 2.840 . 3.880 3.341 2.816 3.837 . 0 0 "[ . 1 . 2]" 1
114 1 30 ILE H 1 30 ILE MG 2.820 . 3.840 3.743 3.734 3.751 . 0 0 "[ . 1 . 2]" 1
115 1 30 ILE H 1 31 VAL H 3.005 . 4.210 2.697 2.615 2.770 . 0 0 "[ . 1 . 2]" 1
116 1 30 ILE HB 1 31 VAL H 3.035 . 4.270 2.851 2.715 2.963 . 0 0 "[ . 1 . 2]" 1
117 1 30 ILE MG 1 31 VAL H 3.115 . 4.430 3.557 3.393 3.695 . 0 0 "[ . 1 . 2]" 1
118 1 31 VAL H 1 31 VAL HB 2.740 . 3.680 2.428 2.367 2.530 . 0 0 "[ . 1 . 2]" 1
119 1 31 VAL H 1 31 VAL MG1 2.870 . 3.940 3.738 3.722 3.750 . 0 0 "[ . 1 . 2]" 1
120 1 31 VAL H 1 31 VAL QG 2.570 . 3.340 2.347 2.151 2.493 . 0 0 "[ . 1 . 2]" 1
121 1 31 VAL H 1 31 VAL MG2 2.870 . 3.940 2.373 2.165 2.532 . 0 0 "[ . 1 . 2]" 1
122 1 31 VAL H 1 32 THR H 2.980 . 4.160 2.633 2.576 2.736 . 0 0 "[ . 1 . 2]" 1
123 1 31 VAL H 1 33 TYR H 2.625 . 3.450 3.744 3.687 3.803 0.353 14 0 "[ . 1 . 2]" 1
124 1 31 VAL HA 1 34 CYS H 3.075 . 4.350 3.591 3.493 3.750 . 0 0 "[ . 1 . 2]" 1
125 1 31 VAL HB 1 32 THR H 3.000 . 4.200 2.386 2.338 2.462 . 0 0 "[ . 1 . 2]" 1
126 1 31 VAL QG 1 32 THR H 2.965 . 4.130 3.026 2.970 3.125 . 0 0 "[ . 1 . 2]" 1
127 1 32 THR H 1 32 THR HB 2.990 . 4.180 2.496 2.405 2.585 . 0 0 "[ . 1 . 2]" 1
128 1 32 THR H 1 32 THR MG 3.210 . 4.620 3.743 3.731 3.751 . 0 0 "[ . 1 . 2]" 1
129 1 32 THR H 1 33 TYR H 2.940 . 4.080 2.605 2.546 2.666 . 0 0 "[ . 1 . 2]" 1
130 1 32 THR MG 1 33 TYR H 3.215 . 4.630 3.631 3.492 3.763 . 0 0 "[ . 1 . 2]" 1
131 1 33 TYR H 1 33 TYR HB2 2.855 . 3.910 2.644 2.499 2.774 . 0 0 "[ . 1 . 2]" 1
132 1 33 TYR H 1 33 TYR HB3 2.855 . 3.910 2.448 2.345 2.578 . 0 0 "[ . 1 . 2]" 1
133 1 33 TYR H 1 33 TYR QD 3.095 . 4.390 4.163 4.101 4.189 . 0 0 "[ . 1 . 2]" 1
134 1 33 TYR H 1 34 CYS H 2.575 . 3.350 2.672 2.596 2.726 . 0 0 "[ . 1 . 2]" 1
135 1 33 TYR QD 1 34 CYS H 3.070 . 4.340 3.148 2.685 3.674 . 0 0 "[ . 1 . 2]" 1
136 1 34 CYS H 1 35 ILE H 2.340 . 2.880 2.725 2.596 2.813 . 0 0 "[ . 1 . 2]" 1
137 1 34 CYS HA 1 37 ALA H 3.105 . 4.410 3.592 3.280 3.747 . 0 0 "[ . 1 . 2]" 1
138 1 34 CYS QB 1 35 ILE H 2.830 . 3.860 2.562 2.386 2.701 . 0 0 "[ . 1 . 2]" 1
139 1 34 CYS HB2 1 35 ILE H 3.100 . 4.400 2.625 2.426 2.789 . 0 0 "[ . 1 . 2]" 1
140 1 34 CYS HB3 1 35 ILE H 3.100 . 4.400 3.586 3.419 3.702 . 0 0 "[ . 1 . 2]" 1
141 1 35 ILE H 1 35 ILE HB 2.605 . 3.410 2.420 2.324 2.536 . 0 0 "[ . 1 . 2]" 1
142 1 35 ILE H 1 35 ILE MD 2.660 . 3.520 3.418 3.173 3.665 0.145 2 0 "[ . 1 . 2]" 1
143 1 35 ILE H 1 35 ILE MG 2.940 . 4.080 3.731 3.705 3.751 . 0 0 "[ . 1 . 2]" 1
144 1 35 ILE H 1 36 ASN H 2.850 . 3.900 2.709 2.600 2.841 . 0 0 "[ . 1 . 2]" 1
145 1 35 ILE H 1 37 ALA H 3.030 . 4.260 4.141 3.835 4.308 0.048 19 0 "[ . 1 . 2]" 1
146 1 35 ILE HB 1 36 ASN H 2.935 . 4.070 2.505 2.389 2.665 . 0 0 "[ . 1 . 2]" 1
147 1 36 ASN H 1 36 ASN QB 2.605 . 3.410 2.323 2.238 2.445 . 0 0 "[ . 1 . 2]" 1
148 1 36 ASN H 1 37 ALA H 2.800 . 3.800 2.747 2.580 2.844 . 0 0 "[ . 1 . 2]" 1
149 1 36 ASN QB 1 37 ALA H 2.735 . 3.670 2.578 2.446 2.786 . 0 0 "[ . 1 . 2]" 1
150 1 37 ALA H 1 37 ALA MB 2.545 . 3.290 2.128 2.031 2.238 . 0 0 "[ . 1 . 2]" 1
151 1 37 ALA H 1 38 LYS H 2.625 . 3.450 2.715 2.611 2.859 . 0 0 "[ . 1 . 2]" 1
152 1 37 ALA MB 1 38 LYS H 2.865 . 3.930 2.479 2.278 2.632 . 0 0 "[ . 1 . 2]" 1
153 1 38 LYS H 1 38 LYS QB 2.785 . 3.770 2.408 2.317 2.539 . 0 0 "[ . 1 . 2]" 1
154 1 38 LYS H 1 38 LYS QG 2.800 . 3.800 2.243 2.031 2.437 . 0 0 "[ . 1 . 2]" 1
155 1 38 LYS H 1 39 ALA H 2.720 . 3.640 2.701 2.546 2.847 . 0 0 "[ . 1 . 2]" 1
156 1 38 LYS HA 1 39 ALA H 2.605 . 3.410 3.515 3.428 3.565 0.155 12 0 "[ . 1 . 2]" 1
157 1 38 LYS QB 1 39 ALA H 2.990 . 4.180 2.633 2.408 3.041 . 0 0 "[ . 1 . 2]" 1
158 1 39 ALA H 1 39 ALA MB 2.455 . 3.110 2.200 2.048 2.300 . 0 0 "[ . 1 . 2]" 1
159 1 39 ALA H 1 40 ASP H 2.885 . 3.970 2.568 2.289 2.779 . 0 0 "[ . 1 . 2]" 1
160 1 39 ALA HA 1 40 ASP H 2.640 . 3.480 3.536 3.482 3.564 0.084 20 0 "[ . 1 . 2]" 1
161 1 39 ALA MB 1 40 ASP H 2.725 . 3.650 2.527 2.324 2.839 . 0 0 "[ . 1 . 2]" 1
162 1 40 ASP H 1 40 ASP HB2 2.745 . 3.690 2.404 2.309 2.514 . 0 0 "[ . 1 . 2]" 1
163 1 40 ASP H 1 40 ASP QB 2.510 . 3.220 2.369 2.281 2.468 . 0 0 "[ . 1 . 2]" 1
164 1 40 ASP H 1 40 ASP HB3 2.745 . 3.690 3.577 3.557 3.595 . 0 0 "[ . 1 . 2]" 1
165 1 40 ASP H 1 41 VAL H 2.640 . 3.480 2.710 2.604 2.842 . 0 0 "[ . 1 . 2]" 1
166 1 40 ASP H 1 42 LEU H 2.970 . 4.140 4.188 4.072 4.288 0.148 13 0 "[ . 1 . 2]" 1
167 1 40 ASP HA 1 41 VAL H 2.615 . 3.430 3.492 3.422 3.551 0.121 12 0 "[ . 1 . 2]" 1
168 1 41 VAL H 1 41 VAL HB 2.690 . 3.580 2.444 2.300 2.557 . 0 0 "[ . 1 . 2]" 1
169 1 41 VAL H 1 41 VAL QG 2.500 . 3.200 2.328 2.153 2.550 . 0 0 "[ . 1 . 2]" 1
170 1 41 VAL H 1 42 LEU H 2.590 . 3.380 2.527 2.306 2.647 . 0 0 "[ . 1 . 2]" 1
171 1 41 VAL HA 1 42 LEU H 2.565 . 3.330 3.449 3.251 3.559 0.229 13 0 "[ . 1 . 2]" 1
172 1 41 VAL HA 1 43 PHE H 3.180 . 4.560 3.814 3.358 4.313 . 0 0 "[ . 1 . 2]" 1
173 1 41 VAL HB 1 42 LEU H 3.010 . 4.220 2.926 2.480 3.593 . 0 0 "[ . 1 . 2]" 1
174 1 41 VAL QG 1 42 LEU H 2.765 . 3.730 3.330 3.002 3.658 . 0 0 "[ . 1 . 2]" 1
175 1 42 LEU H 1 42 LEU HB2 2.570 . 3.340 2.343 2.266 2.381 . 0 0 "[ . 1 . 2]" 1
176 1 42 LEU H 1 42 LEU HB3 2.665 . 3.530 3.579 3.549 3.601 0.071 19 0 "[ . 1 . 2]" 1
177 1 42 LEU H 1 42 LEU QD 2.795 . 3.790 2.621 1.946 3.103 . 0 0 "[ . 1 . 2]" 1
178 1 42 LEU H 1 43 PHE H 2.175 . 2.550 2.560 2.010 2.859 0.309 20 0 "[ . 1 . 2]" 1
179 1 42 LEU HA 1 43 PHE H 2.490 . 3.180 3.378 3.124 3.525 0.345 12 0 "[ . 1 . 2]" 1
180 1 42 LEU HB2 1 43 PHE H 2.820 . 3.840 3.192 2.758 3.845 0.005 2 0 "[ . 1 . 2]" 1
181 1 42 LEU HB3 1 43 PHE H 2.995 . 4.190 3.816 3.471 4.252 0.062 2 0 "[ . 1 . 2]" 1
182 1 42 LEU QD 1 43 PHE H 2.815 . 3.830 3.992 3.744 4.167 0.337 13 0 "[ . 1 . 2]" 1
183 1 43 PHE H 1 43 PHE QB 2.590 . 3.380 2.604 2.350 2.709 . 0 0 "[ . 1 . 2]" 1
184 1 43 PHE H 1 43 PHE QD 2.960 . 4.120 3.014 2.461 3.547 . 0 0 "[ . 1 . 2]" 1
185 1 43 PHE H 1 44 ILE H 2.735 . 3.670 3.619 3.312 4.228 0.558 14 3 "[ . -1 +.* 2]" 1
186 1 43 PHE H 1 45 ALA H 2.680 . 3.560 3.643 2.956 3.902 0.342 12 0 "[ . 1 . 2]" 1
187 1 43 PHE HA 1 44 ILE H 2.540 . 3.280 2.488 2.349 2.882 . 0 0 "[ . 1 . 2]" 1
188 1 43 PHE QB 1 44 ILE H 3.030 . 4.260 3.449 1.727 3.896 0.073 16 0 "[ . 1 . 2]" 1
189 1 44 ILE H 1 44 ILE HB 2.655 . 3.510 3.150 2.532 3.487 . 0 0 "[ . 1 . 2]" 1
190 1 44 ILE H 1 44 ILE MD 2.745 . 3.690 1.971 1.761 2.766 0.039 16 0 "[ . 1 . 2]" 1
191 1 44 ILE H 1 44 ILE HG12 2.830 . 3.860 2.732 2.020 4.047 0.187 19 0 "[ . 1 . 2]" 1
192 1 44 ILE H 1 44 ILE HG13 2.830 . 3.860 3.510 2.846 3.956 0.096 4 0 "[ . 1 . 2]" 1
193 1 44 ILE H 1 45 ALA H 2.865 . 3.930 3.323 2.455 3.724 . 0 0 "[ . 1 . 2]" 1
194 1 44 ILE HA 1 45 ALA H 2.385 . 2.970 2.609 2.391 3.135 0.165 7 0 "[ . 1 . 2]" 1
195 1 44 ILE HB 1 45 ALA H 3.030 . 4.260 4.289 3.738 4.431 0.171 12 0 "[ . 1 . 2]" 1
196 1 44 ILE MD 1 45 ALA H 2.815 . 3.830 3.995 3.933 4.164 0.334 19 0 "[ . 1 . 2]" 1
197 1 45 ALA H 1 45 ALA MB 2.435 . 3.070 2.121 2.046 2.320 . 0 0 "[ . 1 . 2]" 1
198 1 46 PRO HA 1 47 ARG H 2.445 . 3.090 2.421 2.173 3.424 0.334 19 0 "[ . 1 . 2]" 1
199 1 46 PRO QB 1 47 ARG H 2.635 . 3.470 2.726 1.807 3.380 . 0 0 "[ . 1 . 2]" 1
200 1 46 PRO HB2 1 47 ARG H 2.890 . 3.980 2.979 1.816 4.017 0.037 7 0 "[ . 1 . 2]" 1
201 1 46 PRO HB3 1 47 ARG H 2.890 . 3.980 3.448 2.794 3.980 . 9 0 "[ . 1 . 2]" 1
202 1 47 ARG H 1 47 ARG QB 2.715 . 3.630 2.726 2.284 3.136 . 0 0 "[ . 1 . 2]" 1
203 1 47 ARG H 1 47 ARG HG2 2.880 . 3.960 2.660 1.827 3.924 . 0 0 "[ . 1 . 2]" 1
204 1 47 ARG H 1 47 ARG QG 2.615 . 3.430 2.234 1.804 2.925 . 0 0 "[ . 1 . 2]" 1
205 1 47 ARG H 1 47 ARG HG3 2.880 . 3.960 3.143 2.233 3.773 . 0 0 "[ . 1 . 2]" 1
206 1 47 ARG HA 1 48 GLU H 2.380 . 2.960 2.266 2.151 2.378 . 0 0 "[ . 1 . 2]" 1
207 1 47 ARG QG 1 48 GLU H 2.830 . 3.860 3.786 3.520 3.980 0.120 18 0 "[ . 1 . 2]" 1
208 1 48 GLU H 1 48 GLU QB 2.520 . 3.240 2.702 2.154 3.143 . 0 0 "[ . 1 . 2]" 1
209 1 48 GLU H 1 48 GLU HG2 2.940 . 4.080 2.926 1.791 4.111 0.031 4 0 "[ . 1 . 2]" 1
210 1 48 GLU H 1 48 GLU QG 2.625 . 3.450 2.367 1.739 3.497 0.061 7 0 "[ . 1 . 2]" 1
211 1 48 GLU H 1 48 GLU HG3 2.940 . 4.080 2.828 1.824 4.088 0.008 18 0 "[ . 1 . 2]" 1
212 1 49 PRO HA 1 50 GLY H 2.500 . 3.200 2.670 2.172 3.488 0.288 6 0 "[ . 1 . 2]" 1
213 1 50 GLY H 1 51 ALA H 3.055 . 4.310 2.743 1.970 3.579 . 0 0 "[ . 1 . 2]" 1
214 1 50 GLY QA 1 51 ALA H 2.640 . 3.480 2.780 2.548 2.924 . 0 0 "[ . 1 . 2]" 1
215 1 51 ALA H 1 51 ALA MB 2.685 . 3.570 2.553 2.056 2.969 . 0 0 "[ . 1 . 2]" 1
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