NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
395566 |
1rwu   |
6102 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1rwu
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 393
_Distance_constraint_stats_list.Viol_count 136
_Distance_constraint_stats_list.Viol_total 95.070
_Distance_constraint_stats_list.Viol_max 0.167
_Distance_constraint_stats_list.Viol_rms 0.0086
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0466
_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 30 LEU 0.252 0.072 10 0 "[ . 1 .]"
1 31 LEU 0.757 0.106 10 0 "[ . 1 .]"
1 32 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 33 PHE 0.018 0.018 6 0 "[ . 1 .]"
1 34 PRO 0.134 0.092 10 0 "[ . 1 .]"
1 35 THR 1.197 0.132 9 0 "[ . 1 .]"
1 36 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 37 PHE 0.022 0.022 11 0 "[ . 1 .]"
1 38 THR 0.000 0.000 . 0 "[ . 1 .]"
1 39 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 40 LYS 0.071 0.049 13 0 "[ . 1 .]"
1 41 VAL 0.277 0.061 12 0 "[ . 1 .]"
1 42 MET 0.000 0.000 . 0 "[ . 1 .]"
1 43 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 44 GLN 0.000 0.000 . 0 "[ . 1 .]"
1 45 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 46 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 47 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 48 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 49 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 50 VAL 0.254 0.041 12 0 "[ . 1 .]"
1 51 ASP 0.052 0.021 3 0 "[ . 1 .]"
1 52 GLN 0.577 0.063 4 0 "[ . 1 .]"
1 53 VAL 0.028 0.028 15 0 "[ . 1 .]"
1 54 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 55 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 56 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 57 VAL 0.955 0.167 10 0 "[ . 1 .]"
1 58 GLN 0.000 0.000 . 0 "[ . 1 .]"
1 59 ARG 0.203 0.071 5 0 "[ . 1 .]"
1 60 HIS 0.260 0.146 6 0 "[ . 1 .]"
1 61 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 62 PRO 0.509 0.069 3 0 "[ . 1 .]"
1 63 GLY 0.509 0.069 3 0 "[ . 1 .]"
1 64 ASP 0.463 0.072 10 0 "[ . 1 .]"
1 65 TYR 1.049 0.167 10 0 "[ . 1 .]"
1 66 THR 0.171 0.041 12 0 "[ . 1 .]"
1 67 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 68 THR 0.000 0.000 . 0 "[ . 1 .]"
1 69 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 70 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 76 ASN 0.000 0.000 . 0 "[ . 1 .]"
1 77 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 78 HIS 0.000 0.000 . 0 "[ . 1 .]"
1 79 SER 0.000 0.000 . 0 "[ . 1 .]"
1 80 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 81 SER 0.071 0.049 13 0 "[ . 1 .]"
1 82 ILE 0.000 0.000 . 0 "[ . 1 .]"
1 83 THR 0.000 0.000 . 0 "[ . 1 .]"
1 84 ILE 0.451 0.152 14 0 "[ . 1 .]"
1 85 ASN 0.135 0.049 1 0 "[ . 1 .]"
1 86 ALA 0.022 0.022 11 0 "[ . 1 .]"
1 87 THR 0.268 0.092 10 0 "[ . 1 .]"
1 88 HIS 1.197 0.132 9 0 "[ . 1 .]"
1 89 ILE 0.000 0.000 . 0 "[ . 1 .]"
1 90 GLU 0.055 0.055 10 0 "[ . 1 .]"
1 91 GLN 0.000 0.000 . 0 "[ . 1 .]"
1 92 VAL 0.082 0.043 11 0 "[ . 1 .]"
1 93 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 94 THR 0.000 0.000 . 0 "[ . 1 .]"
1 95 LEU 0.260 0.146 6 0 "[ . 1 .]"
1 96 TYR 0.053 0.023 13 0 "[ . 1 .]"
1 97 GLU 0.003 0.003 1 0 "[ . 1 .]"
1 98 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 99 LEU 0.618 0.063 4 0 "[ . 1 .]"
1 100 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 101 LYS 0.009 0.006 1 0 "[ . 1 .]"
1 102 ILE 0.000 0.000 . 0 "[ . 1 .]"
1 103 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 104 ILE 0.164 0.082 11 0 "[ . 1 .]"
1 105 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 106 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 107 MET 0.000 0.000 . 0 "[ . 1 .]"
1 108 VAL 0.316 0.061 12 0 "[ . 1 .]"
1 109 LEU 0.000 0.000 . 0 "[ . 1 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 30 LEU H 1 30 LEU QB 2.785 . 3.770 2.261 1.967 2.762 . 0 0 "[ . 1 .]" 1
2 1 30 LEU H 1 31 LEU HA 3.645 . 5.490 4.902 4.646 5.218 . 0 0 "[ . 1 .]" 1
3 1 30 LEU H 1 31 LEU QB 3.610 . 5.420 4.283 3.818 4.783 . 0 0 "[ . 1 .]" 1
4 1 30 LEU H 1 31 LEU QD 3.560 . 5.320 3.011 2.056 3.577 . 0 0 "[ . 1 .]" 1
5 1 30 LEU HA 1 30 LEU QD 2.710 . 3.620 2.285 1.728 2.937 0.072 10 0 "[ . 1 .]" 1
6 1 30 LEU HA 1 31 LEU H 2.790 . 3.780 3.436 2.681 3.597 . 0 0 "[ . 1 .]" 1
7 1 30 LEU HA 1 31 LEU HG 3.570 . 5.340 5.181 4.991 5.391 0.051 1 0 "[ . 1 .]" 1
8 1 30 LEU QB 1 31 LEU H 3.125 . 4.450 2.824 2.057 3.945 . 0 0 "[ . 1 .]" 1
9 1 30 LEU QB 1 31 LEU HG 3.630 . 5.460 3.446 2.935 4.410 . 0 0 "[ . 1 .]" 1
10 1 31 LEU H 1 31 LEU QB 2.725 . 3.650 2.430 2.289 2.704 . 0 0 "[ . 1 .]" 1
11 1 31 LEU H 1 31 LEU QD 3.460 . 5.120 2.159 1.867 2.742 . 0 0 "[ . 1 .]" 1
12 1 31 LEU H 1 31 LEU HG 3.370 . 4.940 2.772 1.918 3.592 . 0 0 "[ . 1 .]" 1
13 1 31 LEU HA 1 31 LEU QD 3.375 . 4.950 3.083 2.944 3.437 . 0 0 "[ . 1 .]" 1
14 1 31 LEU HA 1 33 PHE H 3.590 . 5.380 4.819 4.318 5.398 0.018 6 0 "[ . 1 .]" 1
15 1 31 LEU QB 1 31 LEU QD 2.600 . 3.400 1.765 1.694 1.844 0.106 10 0 "[ . 1 .]" 1
16 1 31 LEU QB 1 32 GLU H 2.990 . 4.180 2.518 2.122 3.710 . 0 0 "[ . 1 .]" 1
17 1 31 LEU QD 1 32 GLU H 3.290 . 4.780 3.350 2.918 3.526 . 0 0 "[ . 1 .]" 1
18 1 31 LEU HG 1 32 GLU H 3.415 . 5.030 4.027 1.832 4.638 . 0 0 "[ . 1 .]" 1
19 1 32 GLU H 1 32 GLU QB 2.900 . 4.000 2.947 2.735 3.286 . 0 0 "[ . 1 .]" 1
20 1 32 GLU H 1 32 GLU QG 3.405 . 5.010 3.961 2.382 4.402 . 0 0 "[ . 1 .]" 1
21 1 32 GLU H 1 87 THR HB 3.550 . 5.300 4.518 3.874 5.271 . 0 0 "[ . 1 .]" 1
22 1 32 GLU QB 1 33 PHE H 3.090 . 4.380 3.898 3.793 4.007 . 0 0 "[ . 1 .]" 1
23 1 32 GLU QB 1 87 THR HB 3.420 . 5.040 4.054 3.362 4.530 . 0 0 "[ . 1 .]" 1
24 1 32 GLU QG 1 87 THR HB 3.565 . 5.330 3.238 1.924 4.689 . 0 0 "[ . 1 .]" 1
25 1 33 PHE H 1 87 THR HA 3.340 . 4.880 3.874 3.142 4.320 . 0 0 "[ . 1 .]" 1
26 1 33 PHE H 1 87 THR HB 3.550 . 5.300 3.409 2.608 4.036 . 0 0 "[ . 1 .]" 1
27 1 33 PHE HA 1 87 THR HA 3.665 . 5.530 4.296 4.094 4.582 . 0 0 "[ . 1 .]" 1
28 1 34 PRO HA 1 86 ALA H 3.500 . 5.200 4.804 4.506 5.075 . 0 0 "[ . 1 .]" 1
29 1 34 PRO HA 1 87 THR MG 3.455 . 5.110 2.176 1.933 2.460 . 0 0 "[ . 1 .]" 1
30 1 34 PRO HA 1 88 HIS H 3.315 . 4.830 4.726 4.600 4.824 . 0 0 "[ . 1 .]" 1
31 1 34 PRO QB 1 35 THR H 3.215 . 4.630 3.637 3.541 3.676 . 0 0 "[ . 1 .]" 1
32 1 34 PRO QB 1 87 THR H 3.325 . 4.850 4.206 4.090 4.230 . 0 0 "[ . 1 .]" 1
33 1 34 PRO QB 1 87 THR MG 2.820 . 3.840 1.914 1.708 2.181 0.092 10 0 "[ . 1 .]" 1
34 1 35 THR H 1 35 THR HB 2.970 . 4.140 3.032 2.805 3.190 . 0 0 "[ . 1 .]" 1
35 1 35 THR H 1 35 THR MG 3.460 . 5.120 1.963 1.885 2.092 . 0 0 "[ . 1 .]" 1
36 1 35 THR H 1 88 HIS H 3.310 . 4.820 4.900 4.868 4.952 0.132 9 0 "[ . 1 .]" 1
37 1 35 THR MG 1 88 HIS H 3.700 . 5.600 4.490 4.372 4.600 . 0 0 "[ . 1 .]" 1
38 1 36 PRO QB 1 37 PHE H 2.965 . 4.130 3.432 3.342 3.571 . 0 0 "[ . 1 .]" 1
39 1 37 PHE H 1 37 PHE QD 3.305 . 4.810 3.313 3.216 3.376 . 0 0 "[ . 1 .]" 1
40 1 37 PHE H 1 37 PHE QE 3.665 . 5.530 5.165 5.052 5.211 . 0 0 "[ . 1 .]" 1
41 1 37 PHE H 1 38 THR H 3.650 . 5.500 4.150 4.111 4.194 . 0 0 "[ . 1 .]" 1
42 1 37 PHE HA 1 37 PHE QD 2.895 . 3.990 2.255 2.194 2.385 . 0 0 "[ . 1 .]" 1
43 1 37 PHE HA 1 38 THR H 2.650 . 3.500 2.286 2.276 2.294 . 0 0 "[ . 1 .]" 1
44 1 37 PHE HA 1 39 TYR QD 3.610 . 5.420 3.599 3.528 3.670 . 0 0 "[ . 1 .]" 1
45 1 37 PHE HB2 1 39 TYR QD 3.455 . 5.110 4.028 3.942 4.161 . 0 0 "[ . 1 .]" 1
46 1 37 PHE HB3 1 38 THR H 3.650 . 5.500 4.001 3.980 4.012 . 0 0 "[ . 1 .]" 1
47 1 37 PHE HB3 1 39 TYR QD 3.580 . 5.360 2.552 2.498 2.654 . 0 0 "[ . 1 .]" 1
48 1 37 PHE HB3 1 39 TYR QE 3.025 . 4.250 2.605 2.475 2.790 . 0 0 "[ . 1 .]" 1
49 1 37 PHE HB3 1 84 ILE MG 3.650 . 5.500 3.381 2.664 4.014 . 0 0 "[ . 1 .]" 1
50 1 37 PHE QD 1 38 THR H 3.460 . 5.120 4.004 3.908 4.097 . 0 0 "[ . 1 .]" 1
51 1 37 PHE QD 1 84 ILE MG 3.555 . 5.310 2.818 1.929 3.458 . 0 0 "[ . 1 .]" 1
52 1 37 PHE QD 1 86 ALA MB 3.650 . 5.500 2.016 1.778 2.329 0.022 11 0 "[ . 1 .]" 1
53 1 37 PHE QD 1 92 VAL MG1 3.310 . 4.820 3.057 2.895 3.344 . 0 0 "[ . 1 .]" 1
54 1 37 PHE QD 1 92 VAL MG2 3.720 . 5.640 3.018 2.648 3.308 . 0 0 "[ . 1 .]" 1
55 1 37 PHE QE 1 86 ALA MB 3.375 . 4.950 2.201 1.973 2.425 . 0 0 "[ . 1 .]" 1
56 1 37 PHE QE 1 92 VAL HB 3.650 . 5.500 3.584 3.187 4.106 . 0 0 "[ . 1 .]" 1
57 1 37 PHE QE 1 92 VAL MG1 3.170 . 4.540 3.194 2.951 3.398 . 0 0 "[ . 1 .]" 1
58 1 38 THR H 1 38 THR HB 2.900 . 4.000 2.680 2.512 3.526 . 0 0 "[ . 1 .]" 1
59 1 38 THR HB 1 39 TYR H 3.650 . 5.500 4.377 3.983 4.451 . 0 0 "[ . 1 .]" 1
60 1 38 THR HB 1 109 LEU MD2 3.145 . 4.490 3.783 3.704 3.841 . 0 0 "[ . 1 .]" 1
61 1 39 TYR H 1 39 TYR QD 2.985 . 4.170 2.818 2.744 2.908 . 0 0 "[ . 1 .]" 1
62 1 39 TYR H 1 82 ILE MG 3.175 . 4.550 2.855 2.651 3.072 . 0 0 "[ . 1 .]" 1
63 1 39 TYR H 1 109 LEU MD2 3.380 . 4.960 4.108 3.994 4.190 . 0 0 "[ . 1 .]" 1
64 1 39 TYR HA 1 39 TYR QD 2.935 . 4.070 2.591 2.423 2.717 . 0 0 "[ . 1 .]" 1
65 1 39 TYR HA 1 39 TYR QE 3.615 . 5.430 4.293 4.229 4.342 . 0 0 "[ . 1 .]" 1
66 1 39 TYR HB2 1 40 LYS H 3.650 . 5.500 4.495 4.044 4.625 . 0 0 "[ . 1 .]" 1
67 1 39 TYR HB2 1 82 ILE MG 3.310 . 4.820 2.059 1.872 2.239 . 0 0 "[ . 1 .]" 1
68 1 39 TYR HB3 1 40 LYS H 3.650 . 5.500 3.690 2.756 3.993 . 0 0 "[ . 1 .]" 1
69 1 39 TYR HB3 1 82 ILE MG 3.650 . 5.500 2.419 2.110 2.661 . 0 0 "[ . 1 .]" 1
70 1 39 TYR QD 1 40 LYS H 3.320 . 4.840 4.354 3.829 4.515 . 0 0 "[ . 1 .]" 1
71 1 40 LYS H 1 40 LYS HB3 2.935 . 4.070 3.243 2.734 3.612 . 0 0 "[ . 1 .]" 1
72 1 40 LYS H 1 40 LYS QG 3.170 . 4.540 3.563 2.961 3.881 . 0 0 "[ . 1 .]" 1
73 1 40 LYS H 1 41 VAL H 3.400 . 5.000 4.094 3.875 4.240 . 0 0 "[ . 1 .]" 1
74 1 40 LYS HB2 1 41 VAL H 3.370 . 4.940 4.659 4.582 4.698 . 0 0 "[ . 1 .]" 1
75 1 40 LYS HB3 1 41 VAL H 3.320 . 4.840 4.180 3.984 4.362 . 0 0 "[ . 1 .]" 1
76 1 40 LYS HB3 1 81 SER HA 3.475 . 5.150 4.329 3.664 4.726 . 0 0 "[ . 1 .]" 1
77 1 40 LYS QG 1 41 VAL H 3.395 . 4.990 4.003 3.666 4.276 . 0 0 "[ . 1 .]" 1
78 1 40 LYS QG 1 81 SER HA 3.650 . 5.500 2.571 1.799 2.998 0.001 4 0 "[ . 1 .]" 1
79 1 40 LYS QG 1 81 SER QB 3.010 . 4.220 2.403 1.751 3.086 0.049 13 0 "[ . 1 .]" 1
80 1 41 VAL H 1 41 VAL MG1 3.125 . 4.450 3.548 2.771 3.748 . 0 0 "[ . 1 .]" 1
81 1 41 VAL H 1 41 VAL MG2 3.420 . 5.040 1.988 1.810 2.152 . 0 0 "[ . 1 .]" 1
82 1 41 VAL HA 1 107 MET QB 3.490 . 5.180 4.496 4.155 4.696 . 0 0 "[ . 1 .]" 1
83 1 41 VAL HA 1 108 VAL HB 3.285 . 4.770 3.252 3.063 3.805 . 0 0 "[ . 1 .]" 1
84 1 41 VAL HB 1 99 LEU MD2 3.385 . 4.970 3.657 3.292 3.925 . 0 0 "[ . 1 .]" 1
85 1 41 VAL HB 1 108 VAL HA 3.305 . 4.810 4.622 3.918 4.871 0.061 12 0 "[ . 1 .]" 1
86 1 41 VAL HB 1 108 VAL HB 3.595 . 5.390 5.260 4.819 5.420 0.030 3 0 "[ . 1 .]" 1
87 1 41 VAL MG1 1 42 MET H 3.650 . 5.500 3.536 3.352 3.984 . 0 0 "[ . 1 .]" 1
88 1 41 VAL MG1 1 99 LEU MD2 2.930 . 4.060 2.336 1.900 2.548 . 0 0 "[ . 1 .]" 1
89 1 41 VAL MG1 1 100 GLY HA2 3.650 . 5.500 4.039 3.708 4.481 . 0 0 "[ . 1 .]" 1
90 1 41 VAL MG1 1 100 GLY HA3 3.455 . 5.110 3.666 3.238 3.970 . 0 0 "[ . 1 .]" 1
91 1 41 VAL MG2 1 42 MET H 3.650 . 5.500 4.337 4.302 4.383 . 0 0 "[ . 1 .]" 1
92 1 41 VAL MG2 1 99 LEU MD2 2.965 . 4.130 2.029 1.790 2.583 0.010 14 0 "[ . 1 .]" 1
93 1 42 MET H 1 42 MET QG 3.650 . 5.500 2.763 2.316 3.980 . 0 0 "[ . 1 .]" 1
94 1 42 MET H 1 107 MET H 3.650 . 5.500 3.737 3.478 3.912 . 0 0 "[ . 1 .]" 1
95 1 42 MET H 1 107 MET QB 3.375 . 4.950 3.161 2.613 3.670 . 0 0 "[ . 1 .]" 1
96 1 42 MET HA 1 43 GLY H 2.720 . 3.640 2.304 2.195 2.378 . 0 0 "[ . 1 .]" 1
97 1 42 MET QB 1 79 SER HA 3.400 . 5.000 3.043 2.640 3.393 . 0 0 "[ . 1 .]" 1
98 1 42 MET QG 1 79 SER HA 3.650 . 5.500 2.334 1.982 2.760 . 0 0 "[ . 1 .]" 1
99 1 44 GLN H 1 44 GLN HB2 2.870 . 3.940 2.093 1.972 2.248 . 0 0 "[ . 1 .]" 1
100 1 44 GLN H 1 44 GLN HG2 3.360 . 4.920 4.246 2.642 4.586 . 0 0 "[ . 1 .]" 1
101 1 44 GLN H 1 44 GLN HG3 3.420 . 5.040 4.024 3.007 4.462 . 0 0 "[ . 1 .]" 1
102 1 44 GLN H 1 104 ILE MG 3.225 . 4.650 3.040 2.353 3.758 . 0 0 "[ . 1 .]" 1
103 1 44 GLN HA 1 77 TYR QD 3.335 . 4.870 3.123 2.558 3.839 . 0 0 "[ . 1 .]" 1
104 1 44 GLN HG2 1 104 ILE MG 3.475 . 5.150 3.200 1.893 3.924 . 0 0 "[ . 1 .]" 1
105 1 45 ALA MB 1 46 LEU H 3.550 . 5.300 3.549 3.401 3.646 . 0 0 "[ . 1 .]" 1
106 1 45 ALA MB 1 77 TYR H 3.380 . 4.960 3.438 2.822 3.986 . 0 0 "[ . 1 .]" 1
107 1 45 ALA MB 1 77 TYR HA 3.200 . 4.600 3.421 2.888 3.621 . 0 0 "[ . 1 .]" 1
108 1 46 LEU H 1 46 LEU QB 2.950 . 4.100 2.576 2.168 3.038 . 0 0 "[ . 1 .]" 1
109 1 46 LEU H 1 46 LEU MD1 3.590 . 5.380 3.912 3.253 4.288 . 0 0 "[ . 1 .]" 1
110 1 46 LEU H 1 46 LEU MD2 3.640 . 5.480 3.480 2.221 4.619 . 0 0 "[ . 1 .]" 1
111 1 47 PRO QG 1 48 GLU H 3.650 . 5.500 2.724 2.473 3.271 . 0 0 "[ . 1 .]" 1
112 1 48 GLU H 1 48 GLU QB 2.590 . 3.380 2.109 1.982 2.412 . 0 0 "[ . 1 .]" 1
113 1 48 GLU H 1 48 GLU HG2 3.170 . 4.540 3.938 2.910 4.354 . 0 0 "[ . 1 .]" 1
114 1 48 GLU H 1 48 GLU HG3 3.170 . 4.540 4.052 2.196 4.429 . 0 0 "[ . 1 .]" 1
115 1 48 GLU H 1 49 LEU H 3.650 . 5.500 2.631 2.552 2.702 . 0 0 "[ . 1 .]" 1
116 1 48 GLU HG2 1 49 LEU H 3.600 . 5.400 4.940 4.198 5.165 . 0 0 "[ . 1 .]" 1
117 1 49 LEU H 1 49 LEU QB 2.980 . 4.160 2.075 1.951 2.422 . 0 0 "[ . 1 .]" 1
118 1 49 LEU H 1 49 LEU QD 3.445 . 5.090 3.177 2.383 3.624 . 0 0 "[ . 1 .]" 1
119 1 50 VAL H 1 50 VAL QG 2.990 . 4.180 1.991 1.781 2.120 0.019 1 0 "[ . 1 .]" 1
120 1 50 VAL HA 1 50 VAL QG 2.925 . 4.050 2.244 2.136 2.328 . 0 0 "[ . 1 .]" 1
121 1 50 VAL HA 1 53 VAL H 3.465 . 5.130 3.580 3.415 3.743 . 0 0 "[ . 1 .]" 1
122 1 50 VAL HA 1 53 VAL MG1 2.965 . 4.130 3.258 3.048 3.404 . 0 0 "[ . 1 .]" 1
123 1 50 VAL HA 1 53 VAL MG2 3.150 . 4.500 3.175 2.721 3.511 . 0 0 "[ . 1 .]" 1
124 1 50 VAL HA 1 66 THR HA 3.290 . 4.780 4.706 4.325 4.821 0.041 12 0 "[ . 1 .]" 1
125 1 50 VAL HA 1 66 THR MG 3.485 . 5.170 4.076 3.983 4.170 . 0 0 "[ . 1 .]" 1
126 1 50 VAL HB 1 51 ASP H 2.860 . 3.920 3.893 3.794 3.941 0.021 3 0 "[ . 1 .]" 1
127 1 50 VAL QG 1 51 ASP H 2.925 . 4.050 2.039 1.859 2.124 . 0 0 "[ . 1 .]" 1
128 1 51 ASP H 1 52 GLN H 3.385 . 4.970 2.800 2.691 2.952 . 0 0 "[ . 1 .]" 1
129 1 51 ASP QB 1 52 GLN H 2.680 . 3.560 2.243 2.045 2.388 . 0 0 "[ . 1 .]" 1
130 1 52 GLN H 1 52 GLN QB 2.895 . 3.990 2.071 2.027 2.126 . 0 0 "[ . 1 .]" 1
131 1 52 GLN H 1 52 GLN QG 3.175 . 4.550 3.974 3.877 4.018 . 0 0 "[ . 1 .]" 1
132 1 52 GLN HA 1 56 VAL MG1 3.405 . 5.010 4.101 4.074 4.136 . 0 0 "[ . 1 .]" 1
133 1 52 GLN HA 1 99 LEU HB3 3.585 . 5.370 5.407 5.354 5.433 0.063 4 0 "[ . 1 .]" 1
134 1 52 GLN QB 1 53 VAL H 3.480 . 5.160 2.669 2.456 2.792 . 0 0 "[ . 1 .]" 1
135 1 52 GLN QB 1 99 LEU HB3 3.195 . 4.590 3.477 3.358 3.674 . 0 0 "[ . 1 .]" 1
136 1 52 GLN QG 1 53 VAL H 3.650 . 5.500 4.195 4.086 4.312 . 0 0 "[ . 1 .]" 1
137 1 52 GLN QG 1 56 VAL H 3.390 . 4.980 3.686 3.371 3.929 . 0 0 "[ . 1 .]" 1
138 1 52 GLN QG 1 56 VAL MG1 3.295 . 4.790 3.189 2.969 3.481 . 0 0 "[ . 1 .]" 1
139 1 52 GLN QG 1 99 LEU HB3 2.905 . 4.010 3.537 3.266 3.694 . 0 0 "[ . 1 .]" 1
140 1 53 VAL H 1 53 VAL MG1 3.180 . 4.560 3.631 3.588 3.664 . 0 0 "[ . 1 .]" 1
141 1 53 VAL H 1 53 VAL MG2 3.375 . 4.950 2.572 2.431 2.682 . 0 0 "[ . 1 .]" 1
142 1 53 VAL H 1 99 LEU HA 3.250 . 4.700 4.535 4.226 4.728 0.028 15 0 "[ . 1 .]" 1
143 1 53 VAL H 1 99 LEU HB2 3.650 . 5.500 3.214 2.958 3.470 . 0 0 "[ . 1 .]" 1
144 1 53 VAL H 1 99 LEU HB3 3.480 . 5.160 4.483 4.199 4.765 . 0 0 "[ . 1 .]" 1
145 1 53 VAL HA 1 53 VAL MG1 2.905 . 4.010 2.594 2.530 2.642 . 0 0 "[ . 1 .]" 1
146 1 53 VAL HA 1 53 VAL MG2 2.905 . 4.010 2.121 2.011 2.248 . 0 0 "[ . 1 .]" 1
147 1 53 VAL HA 1 56 VAL H 3.650 . 5.500 4.085 3.954 4.210 . 0 0 "[ . 1 .]" 1
148 1 53 VAL HA 1 56 VAL MG1 3.360 . 4.920 2.358 2.209 2.534 . 0 0 "[ . 1 .]" 1
149 1 53 VAL HA 1 57 VAL H 3.650 . 5.500 3.993 3.877 4.112 . 0 0 "[ . 1 .]" 1
150 1 53 VAL HB 1 54 VAL H 3.555 . 5.310 2.535 2.445 2.669 . 0 0 "[ . 1 .]" 1
151 1 53 VAL MG2 1 54 VAL H 3.410 . 5.020 3.991 3.943 4.062 . 0 0 "[ . 1 .]" 1
152 1 53 VAL MG2 1 99 LEU HB2 2.820 . 3.840 2.305 2.003 2.689 . 0 0 "[ . 1 .]" 1
153 1 54 VAL H 1 54 VAL HB 2.815 . 3.830 2.334 2.245 2.405 . 0 0 "[ . 1 .]" 1
154 1 54 VAL H 1 54 VAL QG 2.735 . 3.670 2.173 2.070 2.362 . 0 0 "[ . 1 .]" 1
155 1 54 VAL HA 1 54 VAL QG 2.675 . 3.550 2.179 2.076 2.290 . 0 0 "[ . 1 .]" 1
156 1 54 VAL HA 1 57 VAL H 3.620 . 5.440 3.758 3.671 3.842 . 0 0 "[ . 1 .]" 1
157 1 54 VAL HA 1 57 VAL MG1 2.975 . 4.150 1.974 1.884 2.079 . 0 0 "[ . 1 .]" 1
158 1 54 VAL HA 1 57 VAL MG2 3.580 . 5.360 4.347 4.243 4.481 . 0 0 "[ . 1 .]" 1
159 1 54 VAL QG 1 55 GLU H 3.105 . 4.410 2.204 1.884 3.244 . 0 0 "[ . 1 .]" 1
160 1 55 GLU H 1 55 GLU QB 2.485 . 3.170 2.069 1.965 2.480 . 0 0 "[ . 1 .]" 1
161 1 55 GLU H 1 55 GLU QG 3.155 . 4.510 3.261 2.110 3.963 . 0 0 "[ . 1 .]" 1
162 1 55 GLU QG 1 56 VAL H 3.330 . 4.860 3.947 1.845 4.357 . 0 0 "[ . 1 .]" 1
163 1 56 VAL H 1 56 VAL HB 2.790 . 3.780 2.336 2.247 2.442 . 0 0 "[ . 1 .]" 1
164 1 56 VAL H 1 56 VAL MG1 3.245 . 4.690 2.221 2.093 2.339 . 0 0 "[ . 1 .]" 1
165 1 56 VAL H 1 56 VAL MG2 3.275 . 4.750 3.707 3.677 3.744 . 0 0 "[ . 1 .]" 1
166 1 56 VAL H 1 57 VAL H 3.270 . 4.740 2.663 2.486 2.776 . 0 0 "[ . 1 .]" 1
167 1 56 VAL HA 1 56 VAL MG1 2.815 . 3.830 3.205 3.195 3.212 . 0 0 "[ . 1 .]" 1
168 1 56 VAL HA 1 59 ARG H 3.650 . 5.500 3.605 3.428 3.790 . 0 0 "[ . 1 .]" 1
169 1 56 VAL HA 1 60 HIS HD2 3.650 . 5.500 4.051 3.078 5.358 . 0 0 "[ . 1 .]" 1
170 1 56 VAL HB 1 57 VAL H 3.650 . 5.500 3.940 3.864 4.011 . 0 0 "[ . 1 .]" 1
171 1 56 VAL MG1 1 57 VAL H 3.650 . 5.500 1.983 1.913 2.115 . 0 0 "[ . 1 .]" 1
172 1 56 VAL MG1 1 99 LEU HA 3.295 . 4.790 3.638 3.542 3.704 . 0 0 "[ . 1 .]" 1
173 1 56 VAL MG1 1 99 LEU MD2 3.445 . 5.090 3.036 2.775 3.198 . 0 0 "[ . 1 .]" 1
174 1 56 VAL MG2 1 98 GLU HA 3.325 . 4.850 3.975 3.952 3.993 . 0 0 "[ . 1 .]" 1
175 1 56 VAL MG2 1 99 LEU H 3.250 . 4.700 3.227 2.880 3.516 . 0 0 "[ . 1 .]" 1
176 1 57 VAL H 1 57 VAL HB 2.935 . 4.070 2.348 2.291 2.417 . 0 0 "[ . 1 .]" 1
177 1 57 VAL H 1 57 VAL MG1 2.820 . 3.840 2.257 2.093 2.335 . 0 0 "[ . 1 .]" 1
178 1 57 VAL H 1 57 VAL MG2 3.150 . 4.500 3.722 3.700 3.740 . 0 0 "[ . 1 .]" 1
179 1 57 VAL H 1 58 GLN H 3.575 . 5.350 2.494 2.430 2.566 . 0 0 "[ . 1 .]" 1
180 1 57 VAL H 1 95 LEU HG 3.335 . 4.870 3.956 3.648 4.796 . 0 0 "[ . 1 .]" 1
181 1 57 VAL HA 1 57 VAL MG1 2.740 . 3.680 3.181 3.173 3.192 . 0 0 "[ . 1 .]" 1
182 1 57 VAL HA 1 57 VAL MG2 2.750 . 3.700 2.187 2.076 2.265 . 0 0 "[ . 1 .]" 1
183 1 57 VAL HA 1 61 ALA H 3.650 . 5.500 3.414 3.239 3.640 . 0 0 "[ . 1 .]" 1
184 1 57 VAL HB 1 58 GLN H 2.920 . 4.040 3.840 3.752 3.903 . 0 0 "[ . 1 .]" 1
185 1 57 VAL MG1 1 58 GLN H 2.795 . 3.790 2.043 1.932 2.126 . 0 0 "[ . 1 .]" 1
186 1 57 VAL MG1 1 65 TYR HB3 3.300 . 4.800 3.297 2.940 3.734 . 0 0 "[ . 1 .]" 1
187 1 57 VAL MG2 1 58 GLN H 3.345 . 4.890 3.967 3.873 4.057 . 0 0 "[ . 1 .]" 1
188 1 57 VAL MG2 1 61 ALA H 3.575 . 5.350 3.808 3.591 3.980 . 0 0 "[ . 1 .]" 1
189 1 57 VAL MG2 1 61 ALA MB 3.405 . 5.010 2.548 2.375 2.721 . 0 0 "[ . 1 .]" 1
190 1 57 VAL MG2 1 65 TYR HB2 3.600 . 5.400 1.932 1.724 2.093 0.076 10 0 "[ . 1 .]" 1
191 1 57 VAL MG2 1 65 TYR HB3 3.440 . 5.080 2.918 2.572 3.209 . 0 0 "[ . 1 .]" 1
192 1 57 VAL MG2 1 65 TYR QD 3.220 . 4.640 1.912 1.633 2.597 0.167 10 0 "[ . 1 .]" 1
193 1 57 VAL MG2 1 65 TYR QE 3.535 . 5.270 3.516 3.265 3.776 . 0 0 "[ . 1 .]" 1
194 1 57 VAL MG2 1 84 ILE MD 3.015 . 4.230 2.135 1.648 2.858 0.152 14 0 "[ . 1 .]" 1
195 1 58 GLN H 1 58 GLN HB2 2.940 . 4.080 2.991 2.605 3.588 . 0 0 "[ . 1 .]" 1
196 1 58 GLN H 1 58 GLN HB3 2.895 . 3.990 2.294 2.096 2.434 . 0 0 "[ . 1 .]" 1
197 1 58 GLN H 1 59 ARG H 3.515 . 5.230 2.508 2.439 2.557 . 0 0 "[ . 1 .]" 1
198 1 58 GLN H 1 60 HIS H 3.550 . 5.300 4.103 3.907 4.537 . 0 0 "[ . 1 .]" 1
199 1 58 GLN HB2 1 59 ARG H 3.650 . 5.500 4.042 3.904 4.177 . 0 0 "[ . 1 .]" 1
200 1 58 GLN HB3 1 59 ARG H 3.650 . 5.500 3.087 2.552 3.996 . 0 0 "[ . 1 .]" 1
201 1 58 GLN QG 1 60 HIS H 3.610 . 5.420 4.775 4.452 4.957 . 0 0 "[ . 1 .]" 1
202 1 59 ARG H 1 59 ARG QB 2.715 . 3.630 2.058 1.945 2.315 . 0 0 "[ . 1 .]" 1
203 1 59 ARG H 1 59 ARG HG2 3.060 . 4.320 3.888 2.133 4.372 0.052 9 0 "[ . 1 .]" 1
204 1 59 ARG H 1 59 ARG HG3 2.770 . 3.740 3.043 2.465 3.648 . 0 0 "[ . 1 .]" 1
205 1 59 ARG H 1 61 ALA H 3.390 . 4.980 4.241 3.982 4.392 . 0 0 "[ . 1 .]" 1
206 1 59 ARG HA 1 59 ARG HG2 2.710 . 3.620 2.606 2.102 3.691 0.071 5 0 "[ . 1 .]" 1
207 1 59 ARG HA 1 59 ARG HG3 2.725 . 3.650 2.616 1.946 3.694 0.044 5 0 "[ . 1 .]" 1
208 1 60 HIS H 1 61 ALA H 2.715 . 3.630 2.340 2.256 2.499 . 0 0 "[ . 1 .]" 1
209 1 60 HIS HA 1 60 HIS HD2 3.435 . 5.070 4.098 3.762 4.395 . 0 0 "[ . 1 .]" 1
210 1 60 HIS HA 1 95 LEU QD 3.580 . 5.360 3.922 3.874 3.985 . 0 0 "[ . 1 .]" 1
211 1 60 HIS HB2 1 61 ALA H 3.650 . 5.500 2.765 2.484 3.176 . 0 0 "[ . 1 .]" 1
212 1 60 HIS HB2 1 95 LEU QD 3.375 . 4.950 1.873 1.654 2.042 0.146 6 0 "[ . 1 .]" 1
213 1 60 HIS HB3 1 61 ALA H 3.635 . 5.470 3.072 2.621 3.495 . 0 0 "[ . 1 .]" 1
214 1 60 HIS HD2 1 95 LEU QD 2.745 . 3.690 2.153 1.931 2.792 . 0 0 "[ . 1 .]" 1
215 1 62 PRO HG2 1 63 GLY H 3.650 . 5.500 3.840 2.233 4.888 . 0 0 "[ . 1 .]" 1
216 1 62 PRO HG3 1 63 GLY H 3.640 . 5.480 4.856 3.782 5.549 0.069 3 0 "[ . 1 .]" 1
217 1 63 GLY QA 1 64 ASP H 2.555 . 3.310 2.261 2.212 2.321 . 0 0 "[ . 1 .]" 1
218 1 63 GLY QA 1 65 TYR QE 3.650 . 5.500 3.608 2.587 3.951 . 0 0 "[ . 1 .]" 1
219 1 64 ASP H 1 64 ASP HB2 2.960 . 4.120 2.340 2.047 3.595 . 0 0 "[ . 1 .]" 1
220 1 64 ASP H 1 65 TYR H 3.190 . 4.580 4.610 4.569 4.652 0.072 10 0 "[ . 1 .]" 1
221 1 64 ASP HB2 1 65 TYR H 3.185 . 4.570 4.106 2.802 4.444 . 0 0 "[ . 1 .]" 1
222 1 64 ASP HB3 1 65 TYR H 3.005 . 4.210 3.380 2.969 4.153 . 0 0 "[ . 1 .]" 1
223 1 65 TYR H 1 65 TYR QD 3.395 . 4.990 3.170 2.825 3.590 . 0 0 "[ . 1 .]" 1
224 1 65 TYR HA 1 65 TYR QD 2.665 . 3.530 2.581 2.196 2.935 . 0 0 "[ . 1 .]" 1
225 1 65 TYR HA 1 65 TYR QE 3.500 . 5.200 4.390 4.251 4.511 . 0 0 "[ . 1 .]" 1
226 1 65 TYR QE 1 83 THR MG 3.600 . 5.400 2.828 2.495 3.549 . 0 0 "[ . 1 .]" 1
227 1 65 TYR QE 1 85 ASN H 3.650 . 5.500 3.188 2.790 3.703 . 0 0 "[ . 1 .]" 1
228 1 65 TYR QE 1 85 ASN HB3 3.385 . 4.970 3.365 2.506 4.062 . 0 0 "[ . 1 .]" 1
229 1 66 THR H 1 66 THR MG 3.445 . 5.090 3.911 3.523 3.965 . 0 0 "[ . 1 .]" 1
230 1 66 THR HA 1 66 THR MG 2.980 . 4.160 2.108 1.987 2.284 . 0 0 "[ . 1 .]" 1
231 1 67 PRO QG 1 68 THR H 3.650 . 5.500 4.718 4.328 4.865 . 0 0 "[ . 1 .]" 1
232 1 68 THR H 1 68 THR HB 3.140 . 4.480 2.487 2.428 2.633 . 0 0 "[ . 1 .]" 1
233 1 68 THR H 1 68 THR MG 3.370 . 4.940 3.769 3.731 3.870 . 0 0 "[ . 1 .]" 1
234 1 68 THR H 1 81 SER H 3.385 . 4.970 2.305 2.078 2.597 . 0 0 "[ . 1 .]" 1
235 1 68 THR H 1 81 SER QB 3.650 . 5.500 3.116 2.766 4.246 . 0 0 "[ . 1 .]" 1
236 1 68 THR HA 1 68 THR MG 2.795 . 3.790 2.310 2.242 2.412 . 0 0 "[ . 1 .]" 1
237 1 68 THR HA 1 69 VAL H 2.780 . 3.760 2.297 2.246 2.354 . 0 0 "[ . 1 .]" 1
238 1 68 THR HA 1 69 VAL HB 3.505 . 5.210 4.681 4.548 4.792 . 0 0 "[ . 1 .]" 1
239 1 68 THR HB 1 69 VAL H 3.455 . 5.110 4.455 4.395 4.478 . 0 0 "[ . 1 .]" 1
240 1 68 THR HB 1 81 SER H 3.650 . 5.500 2.674 2.462 2.843 . 0 0 "[ . 1 .]" 1
241 1 68 THR MG 1 69 VAL H 3.200 . 4.600 3.425 3.116 3.556 . 0 0 "[ . 1 .]" 1
242 1 68 THR MG 1 81 SER H 3.405 . 5.010 3.947 3.793 4.080 . 0 0 "[ . 1 .]" 1
243 1 69 VAL H 1 69 VAL HB 2.845 . 3.890 2.487 2.386 2.593 . 0 0 "[ . 1 .]" 1
244 1 69 VAL H 1 69 VAL MG1 2.835 . 3.870 2.046 1.948 2.190 . 0 0 "[ . 1 .]" 1
245 1 69 VAL H 1 69 VAL MG2 3.250 . 4.700 3.734 3.718 3.746 . 0 0 "[ . 1 .]" 1
246 1 69 VAL MG1 1 70 LYS H 3.485 . 5.670 3.823 3.671 3.923 . 0 0 "[ . 1 .]" 1
247 1 69 VAL MG2 1 70 LYS H 3.370 . 4.940 2.380 2.096 2.535 . 0 0 "[ . 1 .]" 1
248 1 69 VAL MG2 1 78 HIS HA 3.085 . 4.370 3.646 3.526 3.691 . 0 0 "[ . 1 .]" 1
249 1 69 VAL MG2 1 78 HIS QB 3.090 . 4.380 2.204 1.820 2.642 . 0 0 "[ . 1 .]" 1
250 1 70 LYS H 1 70 LYS QG 3.495 . 5.190 2.574 2.067 3.968 . 0 0 "[ . 1 .]" 1
251 1 76 ASN HB2 1 77 TYR H 3.650 . 5.500 4.294 3.171 4.689 . 0 0 "[ . 1 .]" 1
252 1 76 ASN HB3 1 77 TYR H 3.650 . 5.500 3.815 1.999 4.685 . 0 0 "[ . 1 .]" 1
253 1 77 TYR H 1 78 HIS H 3.650 . 5.500 4.360 4.234 4.475 . 0 0 "[ . 1 .]" 1
254 1 77 TYR HA 1 77 TYR QD 2.830 . 3.860 2.924 2.663 3.043 . 0 0 "[ . 1 .]" 1
255 1 77 TYR HB2 1 78 HIS H 3.295 . 4.790 4.422 4.270 4.548 . 0 0 "[ . 1 .]" 1
256 1 77 TYR HB3 1 78 HIS H 3.525 . 5.250 3.964 3.261 4.256 . 0 0 "[ . 1 .]" 1
257 1 77 TYR QD 1 78 HIS H 3.395 . 4.990 3.408 2.983 3.870 . 0 0 "[ . 1 .]" 1
258 1 78 HIS QB 1 79 SER H 2.910 . 4.020 3.231 2.915 3.466 . 0 0 "[ . 1 .]" 1
259 1 79 SER H 1 80 VAL H 3.635 . 5.470 4.264 4.121 4.412 . 0 0 "[ . 1 .]" 1
260 1 79 SER HB2 1 80 VAL H 3.650 . 5.500 4.460 3.548 4.686 . 0 0 "[ . 1 .]" 1
261 1 79 SER HB3 1 80 VAL H 3.650 . 5.500 3.944 3.642 4.533 . 0 0 "[ . 1 .]" 1
262 1 80 VAL H 1 80 VAL MG1 2.890 . 3.980 2.394 1.965 3.274 . 0 0 "[ . 1 .]" 1
263 1 80 VAL H 1 80 VAL MG2 3.080 . 4.360 2.411 2.104 3.773 . 0 0 "[ . 1 .]" 1
264 1 80 VAL MG2 1 81 SER H 3.070 . 4.340 3.402 2.230 3.569 . 0 0 "[ . 1 .]" 1
265 1 81 SER HA 1 82 ILE H 2.695 . 3.590 2.238 2.206 2.264 . 0 0 "[ . 1 .]" 1
266 1 81 SER QB 1 82 ILE H 3.650 . 5.500 3.840 3.502 3.979 . 0 0 "[ . 1 .]" 1
267 1 82 ILE H 1 82 ILE MG 2.860 . 3.920 1.920 1.823 2.007 . 0 0 "[ . 1 .]" 1
268 1 83 THR H 1 83 THR MG 3.580 . 5.360 3.610 1.858 3.781 . 0 0 "[ . 1 .]" 1
269 1 84 ILE H 1 84 ILE MG 3.230 . 4.660 3.188 2.122 3.887 . 0 0 "[ . 1 .]" 1
270 1 84 ILE MG 1 92 VAL MG2 2.975 . 4.150 1.978 1.757 2.335 0.043 11 0 "[ . 1 .]" 1
271 1 85 ASN H 1 85 ASN HB2 2.940 . 4.080 2.719 2.479 3.727 . 0 0 "[ . 1 .]" 1
272 1 85 ASN H 1 85 ASN HB3 2.940 . 4.080 2.573 2.489 2.731 . 0 0 "[ . 1 .]" 1
273 1 85 ASN HB3 1 85 ASN HD21 2.940 . 4.080 2.477 2.380 3.395 . 0 0 "[ . 1 .]" 1
274 1 85 ASN HB3 1 86 ALA H 3.650 . 5.500 4.428 4.316 4.657 . 0 0 "[ . 1 .]" 1
275 1 85 ASN HD21 1 87 THR HA 3.650 . 5.500 5.363 4.992 5.549 0.049 1 0 "[ . 1 .]" 1
276 1 85 ASN HD21 1 87 THR MG 3.450 . 5.100 3.865 3.663 4.034 . 0 0 "[ . 1 .]" 1
277 1 85 ASN HD22 1 87 THR MG 3.395 . 4.990 4.054 3.975 4.113 . 0 0 "[ . 1 .]" 1
278 1 86 ALA H 1 86 ALA MB 2.985 . 4.170 2.185 1.964 2.365 . 0 0 "[ . 1 .]" 1
279 1 86 ALA MB 1 87 THR H 3.015 . 4.230 3.081 2.925 3.203 . 0 0 "[ . 1 .]" 1
280 1 86 ALA MB 1 88 HIS H 3.600 . 5.400 2.516 2.321 2.843 . 0 0 "[ . 1 .]" 1
281 1 86 ALA MB 1 92 VAL H 3.315 . 4.830 2.879 2.487 3.195 . 0 0 "[ . 1 .]" 1
282 1 86 ALA MB 1 92 VAL MG1 3.605 . 5.410 3.417 3.115 3.618 . 0 0 "[ . 1 .]" 1
283 1 86 ALA MB 1 92 VAL MG2 3.565 . 5.330 3.529 3.168 3.646 . 0 0 "[ . 1 .]" 1
284 1 87 THR H 1 87 THR MG 2.920 . 4.040 2.286 2.145 2.435 . 0 0 "[ . 1 .]" 1
285 1 87 THR HA 1 87 THR MG 2.720 . 3.640 2.307 2.202 2.377 . 0 0 "[ . 1 .]" 1
286 1 87 THR MG 1 88 HIS H 3.650 . 5.500 4.128 4.039 4.253 . 0 0 "[ . 1 .]" 1
287 1 88 HIS H 1 88 HIS QB 2.840 . 3.880 2.513 2.362 3.135 . 0 0 "[ . 1 .]" 1
288 1 88 HIS HA 1 90 GLU H 3.650 . 5.500 4.145 3.780 4.636 . 0 0 "[ . 1 .]" 1
289 1 88 HIS QB 1 89 ILE H 3.150 . 4.500 3.278 2.707 3.600 . 0 0 "[ . 1 .]" 1
290 1 89 ILE H 1 89 ILE HB 2.950 . 4.100 2.337 2.082 2.479 . 0 0 "[ . 1 .]" 1
291 1 89 ILE H 1 89 ILE MG 3.130 . 4.460 2.489 1.959 3.666 . 0 0 "[ . 1 .]" 1
292 1 89 ILE H 1 90 GLU H 3.385 . 4.970 2.563 2.464 2.746 . 0 0 "[ . 1 .]" 1
293 1 89 ILE HA 1 89 ILE MG 2.765 . 3.730 3.031 2.537 3.205 . 0 0 "[ . 1 .]" 1
294 1 89 ILE HA 1 92 VAL H 3.650 . 5.500 3.830 3.477 4.383 . 0 0 "[ . 1 .]" 1
295 1 89 ILE HA 1 92 VAL MG1 3.480 . 5.160 2.558 1.977 3.646 . 0 0 "[ . 1 .]" 1
296 1 89 ILE HB 1 90 GLU H 3.650 . 5.500 3.638 2.409 4.223 . 0 0 "[ . 1 .]" 1
297 1 89 ILE MG 1 90 GLU H 2.725 . 3.650 2.470 2.134 2.884 . 0 0 "[ . 1 .]" 1
298 1 90 GLU H 1 90 GLU HG2 3.405 . 5.010 3.942 2.885 4.497 . 0 0 "[ . 1 .]" 1
299 1 90 GLU H 1 90 GLU HG3 3.085 . 4.370 3.552 2.141 4.425 0.055 10 0 "[ . 1 .]" 1
300 1 90 GLU H 1 91 GLN H 3.245 . 4.690 2.585 2.418 2.699 . 0 0 "[ . 1 .]" 1
301 1 90 GLU H 1 92 VAL H 3.650 . 5.500 4.570 4.231 5.046 . 0 0 "[ . 1 .]" 1
302 1 90 GLU QB 1 91 GLN H 3.650 . 5.500 2.923 2.437 3.633 . 0 0 "[ . 1 .]" 1
303 1 91 GLN H 1 91 GLN QG 3.355 . 4.910 3.460 2.279 3.950 . 0 0 "[ . 1 .]" 1
304 1 91 GLN QB 1 92 VAL H 3.345 . 4.890 2.342 2.159 2.469 . 0 0 "[ . 1 .]" 1
305 1 91 GLN QG 1 92 VAL H 3.650 . 5.500 4.037 3.682 4.349 . 0 0 "[ . 1 .]" 1
306 1 92 VAL H 1 92 VAL MG1 3.035 . 4.270 2.113 1.983 2.296 . 0 0 "[ . 1 .]" 1
307 1 92 VAL H 1 92 VAL MG2 3.260 . 4.720 3.715 3.688 3.727 . 0 0 "[ . 1 .]" 1
308 1 92 VAL H 1 93 GLU H 3.270 . 4.740 2.641 2.561 2.761 . 0 0 "[ . 1 .]" 1
309 1 92 VAL HA 1 92 VAL MG1 2.990 . 4.180 3.210 3.199 3.216 . 0 0 "[ . 1 .]" 1
310 1 92 VAL HA 1 92 VAL MG2 2.980 . 4.160 2.291 2.155 2.383 . 0 0 "[ . 1 .]" 1
311 1 92 VAL HA 1 94 THR H 3.650 . 5.500 4.634 4.495 4.738 . 0 0 "[ . 1 .]" 1
312 1 92 VAL MG1 1 93 GLU H 3.580 . 5.360 2.180 1.889 2.299 . 0 0 "[ . 1 .]" 1
313 1 92 VAL MG2 1 93 GLU H 3.650 . 5.500 3.866 3.753 3.970 . 0 0 "[ . 1 .]" 1
314 1 93 GLU H 1 93 GLU QB 2.990 . 4.180 2.040 1.953 2.172 . 0 0 "[ . 1 .]" 1
315 1 94 THR H 1 94 THR MG 3.345 . 4.890 2.848 2.153 3.714 . 0 0 "[ . 1 .]" 1
316 1 94 THR H 1 95 LEU H 3.465 . 5.130 2.658 2.621 2.709 . 0 0 "[ . 1 .]" 1
317 1 94 THR HA 1 94 THR MG 2.950 . 4.100 2.291 2.151 2.440 . 0 0 "[ . 1 .]" 1
318 1 94 THR MG 1 95 LEU H 3.305 . 4.810 3.826 3.501 4.019 . 0 0 "[ . 1 .]" 1
319 1 95 LEU H 1 95 LEU QD 3.180 . 4.560 2.295 2.025 2.442 . 0 0 "[ . 1 .]" 1
320 1 95 LEU H 1 95 LEU HG 3.650 . 5.500 4.119 3.832 4.211 . 0 0 "[ . 1 .]" 1
321 1 95 LEU HA 1 95 LEU HG 3.025 . 4.250 2.470 2.150 2.600 . 0 0 "[ . 1 .]" 1
322 1 95 LEU HA 1 99 LEU H 3.650 . 5.500 4.006 3.768 4.354 . 0 0 "[ . 1 .]" 1
323 1 96 TYR HA 1 96 TYR QD 3.040 . 4.280 2.672 2.391 3.019 . 0 0 "[ . 1 .]" 1
324 1 96 TYR HA 1 99 LEU MD2 3.175 . 4.550 2.059 1.873 2.377 . 0 0 "[ . 1 .]" 1
325 1 96 TYR HA 1 108 VAL HB 3.215 . 4.630 4.504 4.382 4.629 . 0 0 "[ . 1 .]" 1
326 1 96 TYR HA 1 108 VAL QG 3.425 . 5.050 3.482 3.124 3.618 . 0 0 "[ . 1 .]" 1
327 1 96 TYR HB2 1 97 GLU H 3.230 . 4.660 4.015 3.924 4.064 . 0 0 "[ . 1 .]" 1
328 1 96 TYR HB3 1 97 GLU H 3.115 . 4.430 2.766 2.586 3.029 . 0 0 "[ . 1 .]" 1
329 1 96 TYR HB3 1 108 VAL HB 3.440 . 5.080 4.849 4.545 5.103 0.023 13 0 "[ . 1 .]" 1
330 1 96 TYR QD 1 108 VAL HB 2.825 . 3.850 2.233 2.015 2.386 . 0 0 "[ . 1 .]" 1
331 1 96 TYR QD 1 108 VAL QG 2.980 . 4.160 2.504 2.207 2.612 . 0 0 "[ . 1 .]" 1
332 1 96 TYR QE 1 108 VAL HB 2.915 . 4.030 2.656 2.509 2.826 . 0 0 "[ . 1 .]" 1
333 1 97 GLU H 1 97 GLU HB2 2.835 . 3.870 2.293 1.958 3.565 . 0 0 "[ . 1 .]" 1
334 1 97 GLU H 1 97 GLU HB3 2.925 . 4.050 3.023 2.331 3.476 . 0 0 "[ . 1 .]" 1
335 1 97 GLU H 1 97 GLU QG 3.095 . 4.390 3.345 1.966 4.011 . 0 0 "[ . 1 .]" 1
336 1 97 GLU H 1 98 GLU H 3.375 . 4.950 2.667 2.604 2.724 . 0 0 "[ . 1 .]" 1
337 1 97 GLU HA 1 101 LYS H 3.650 . 5.500 5.124 4.987 5.252 . 0 0 "[ . 1 .]" 1
338 1 97 GLU HA 1 101 LYS QB 3.645 . 5.490 4.600 4.532 4.628 . 0 0 "[ . 1 .]" 1
339 1 97 GLU HA 1 101 LYS HG3 3.605 . 5.410 4.806 4.527 5.413 0.003 1 0 "[ . 1 .]" 1
340 1 97 GLU QG 1 98 GLU H 3.650 . 5.500 4.088 2.205 4.587 . 0 0 "[ . 1 .]" 1
341 1 98 GLU HA 1 100 GLY H 3.445 . 5.090 4.420 4.335 4.544 . 0 0 "[ . 1 .]" 1
342 1 98 GLU QB 1 99 LEU H 3.650 . 5.500 2.484 2.290 2.652 . 0 0 "[ . 1 .]" 1
343 1 99 LEU H 1 99 LEU MD2 3.205 . 4.610 3.222 3.080 3.358 . 0 0 "[ . 1 .]" 1
344 1 99 LEU H 1 99 LEU HG 3.650 . 5.500 2.835 2.449 3.080 . 0 0 "[ . 1 .]" 1
345 1 99 LEU H 1 100 GLY H 3.205 . 4.610 2.508 2.403 2.598 . 0 0 "[ . 1 .]" 1
346 1 99 LEU HA 1 99 LEU MD1 3.060 . 4.320 3.229 3.092 3.376 . 0 0 "[ . 1 .]" 1
347 1 99 LEU HA 1 99 LEU MD2 3.435 . 5.070 4.136 4.123 4.147 . 0 0 "[ . 1 .]" 1
348 1 99 LEU HB2 1 99 LEU MD2 2.860 . 3.920 2.655 2.590 2.719 . 0 0 "[ . 1 .]" 1
349 1 99 LEU HB2 1 100 GLY H 3.650 . 5.500 4.214 4.151 4.264 . 0 0 "[ . 1 .]" 1
350 1 99 LEU HB3 1 99 LEU HG 2.500 . 3.200 2.670 2.652 2.695 . 0 0 "[ . 1 .]" 1
351 1 99 LEU MD1 1 100 GLY H 3.110 . 4.420 3.347 3.033 3.528 . 0 0 "[ . 1 .]" 1
352 1 99 LEU MD2 1 100 GLY H 3.555 . 5.310 3.698 3.629 3.837 . 0 0 "[ . 1 .]" 1
353 1 100 GLY H 1 101 LYS HA 3.545 . 5.290 4.834 4.723 4.883 . 0 0 "[ . 1 .]" 1
354 1 100 GLY HA3 1 106 ARG QG 3.195 . 4.590 3.413 2.246 3.938 . 0 0 "[ . 1 .]" 1
355 1 101 LYS H 1 101 LYS HG2 3.530 . 5.260 4.552 3.377 4.671 . 0 0 "[ . 1 .]" 1
356 1 101 LYS H 1 101 LYS HG3 3.570 . 5.340 4.122 1.794 4.373 0.006 1 0 "[ . 1 .]" 1
357 1 102 ILE H 1 102 ILE MG 3.240 . 4.680 3.712 3.700 3.724 . 0 0 "[ . 1 .]" 1
358 1 102 ILE H 1 106 ARG QG 3.600 . 5.400 3.919 2.500 4.867 . 0 0 "[ . 1 .]" 1
359 1 102 ILE HA 1 102 ILE MD 3.100 . 4.400 3.742 3.697 3.806 . 0 0 "[ . 1 .]" 1
360 1 102 ILE HA 1 102 ILE MG 2.750 . 3.700 2.253 2.136 2.354 . 0 0 "[ . 1 .]" 1
361 1 102 ILE HA 1 103 ASP H 2.780 . 3.760 2.336 2.279 2.372 . 0 0 "[ . 1 .]" 1
362 1 102 ILE HB 1 102 ILE MD 2.725 . 3.650 2.020 1.896 2.135 . 0 0 "[ . 1 .]" 1
363 1 102 ILE MD 1 106 ARG HA 3.635 . 5.470 4.379 3.722 4.568 . 0 0 "[ . 1 .]" 1
364 1 102 ILE MD 1 106 ARG QB 3.430 . 5.060 3.047 2.492 3.579 . 0 0 "[ . 1 .]" 1
365 1 102 ILE MG 1 103 ASP H 3.230 . 4.660 2.132 1.936 2.423 . 0 0 "[ . 1 .]" 1
366 1 103 ASP H 1 103 ASP QB 2.645 . 3.490 2.082 1.958 2.312 . 0 0 "[ . 1 .]" 1
367 1 103 ASP H 1 104 ILE H 3.480 . 5.160 2.650 2.600 2.704 . 0 0 "[ . 1 .]" 1
368 1 103 ASP QB 1 104 ILE H 3.180 . 4.560 3.083 2.786 3.662 . 0 0 "[ . 1 .]" 1
369 1 104 ILE H 1 104 ILE MD 2.855 . 3.910 3.108 2.936 3.258 . 0 0 "[ . 1 .]" 1
370 1 104 ILE H 1 104 ILE MG 3.225 . 4.650 3.572 2.944 3.759 . 0 0 "[ . 1 .]" 1
371 1 104 ILE HA 1 104 ILE MD 2.925 . 4.050 1.960 1.718 2.245 0.082 11 0 "[ . 1 .]" 1
372 1 104 ILE HA 1 104 ILE MG 2.750 . 3.700 2.447 2.175 3.090 . 0 0 "[ . 1 .]" 1
373 1 104 ILE HB 1 105 VAL H 3.270 . 4.740 3.218 1.876 4.077 . 0 0 "[ . 1 .]" 1
374 1 104 ILE MG 1 105 VAL H 3.475 . 5.150 2.010 1.878 2.363 . 0 0 "[ . 1 .]" 1
375 1 105 VAL H 1 105 VAL HB 2.835 . 3.870 2.395 2.333 2.553 . 0 0 "[ . 1 .]" 1
376 1 105 VAL H 1 105 VAL MG1 3.215 . 4.630 3.736 3.705 3.830 . 0 0 "[ . 1 .]" 1
377 1 105 VAL H 1 105 VAL MG2 2.940 . 4.080 2.339 2.081 2.745 . 0 0 "[ . 1 .]" 1
378 1 105 VAL HA 1 105 VAL MG2 2.725 . 3.650 2.289 2.207 2.403 . 0 0 "[ . 1 .]" 1
379 1 105 VAL MG1 1 106 ARG H 3.255 . 4.710 3.079 2.908 3.286 . 0 0 "[ . 1 .]" 1
380 1 106 ARG H 1 106 ARG QG 3.570 . 5.340 2.603 1.886 4.182 . 0 0 "[ . 1 .]" 1
381 1 106 ARG H 1 107 MET H 3.315 . 4.830 4.391 4.187 4.532 . 0 0 "[ . 1 .]" 1
382 1 107 MET H 1 107 MET QB 2.725 . 3.650 2.575 2.253 2.728 . 0 0 "[ . 1 .]" 1
383 1 107 MET H 1 107 MET QG 3.175 . 4.550 3.976 3.568 4.177 . 0 0 "[ . 1 .]" 1
384 1 107 MET HA 1 108 VAL H 2.630 . 3.460 2.414 2.355 2.509 . 0 0 "[ . 1 .]" 1
385 1 107 MET QB 1 108 VAL H 2.900 . 4.000 3.007 2.527 3.278 . 0 0 "[ . 1 .]" 1
386 1 107 MET QG 1 108 VAL H 2.900 . 4.000 2.671 2.104 3.411 . 0 0 "[ . 1 .]" 1
387 1 108 VAL H 1 108 VAL QG 3.650 . 5.500 2.225 2.124 2.293 . 0 0 "[ . 1 .]" 1
388 1 108 VAL HA 1 108 VAL QG 2.825 . 3.850 2.148 2.085 2.300 . 0 0 "[ . 1 .]" 1
389 1 108 VAL HB 1 109 LEU H 3.260 . 4.720 4.135 4.092 4.195 . 0 0 "[ . 1 .]" 1
390 1 108 VAL QG 1 109 LEU H 3.170 . 4.540 2.198 2.120 2.316 . 0 0 "[ . 1 .]" 1
391 1 109 LEU HA 1 109 LEU MD1 3.340 . 4.880 2.960 2.016 3.837 . 0 0 "[ . 1 .]" 1
392 1 109 LEU HA 1 109 LEU MD2 3.105 . 4.410 2.340 1.812 3.706 . 0 0 "[ . 1 .]" 1
393 1 109 LEU QB 1 109 LEU MD2 2.800 . 3.900 2.173 1.918 2.315 . 0 0 "[ . 1 .]" 1
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