NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
393921 |
1qxf   |
5682 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1qxf
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 398
_Distance_constraint_stats_list.Viol_count 593
_Distance_constraint_stats_list.Viol_total 442.346
_Distance_constraint_stats_list.Viol_max 0.231
_Distance_constraint_stats_list.Viol_rms 0.0133
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0028
_Distance_constraint_stats_list.Viol_average_violations_only 0.0373
_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 3 SER 0.022 0.016 14 0 "[ . 1 . 2]"
1 4 ARG 0.022 0.016 14 0 "[ . 1 . 2]"
1 5 PHE 0.378 0.091 19 0 "[ . 1 . 2]"
1 6 VAL 0.858 0.091 19 0 "[ . 1 . 2]"
1 7 LYS 0.113 0.030 3 0 "[ . 1 . 2]"
1 8 VAL 0.160 0.037 10 0 "[ . 1 . 2]"
1 9 LYS 0.368 0.050 18 0 "[ . 1 . 2]"
1 10 CYS 0.817 0.070 3 0 "[ . 1 . 2]"
1 11 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 CYS 0.107 0.044 13 0 "[ . 1 . 2]"
1 14 GLU 0.107 0.044 13 0 "[ . 1 . 2]"
1 15 HIS 0.817 0.070 3 0 "[ . 1 . 2]"
1 16 GLU 0.028 0.011 4 0 "[ . 1 . 2]"
1 17 GLN 0.819 0.090 17 0 "[ . 1 . 2]"
1 18 VAL 0.819 0.090 17 0 "[ . 1 . 2]"
1 19 ILE 0.353 0.039 9 0 "[ . 1 . 2]"
1 20 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 ASP 0.103 0.029 8 0 "[ . 1 . 2]"
1 22 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 PRO 0.524 0.062 12 0 "[ . 1 . 2]"
1 25 THR 0.903 0.062 12 0 "[ . 1 . 2]"
1 26 ILE 1.567 0.045 1 0 "[ . 1 . 2]"
1 27 VAL 0.080 0.013 14 0 "[ . 1 . 2]"
1 28 LYS 3.658 0.095 8 0 "[ . 1 . 2]"
1 29 CYS 2.671 0.117 17 0 "[ . 1 . 2]"
1 30 ILE 0.936 0.077 19 0 "[ . 1 . 2]"
1 31 ILE 0.993 0.071 16 0 "[ . 1 . 2]"
1 32 CYS 0.806 0.071 16 0 "[ . 1 . 2]"
1 33 GLY 0.246 0.039 19 0 "[ . 1 . 2]"
1 34 ARG 1.524 0.119 9 0 "[ . 1 . 2]"
1 35 THR 1.743 0.139 4 0 "[ . 1 . 2]"
1 36 VAL 0.930 0.139 4 0 "[ . 1 . 2]"
1 37 ALA 0.158 0.026 8 0 "[ . 1 . 2]"
1 38 GLU 0.060 0.012 2 0 "[ . 1 . 2]"
1 39 PRO 0.109 0.040 12 0 "[ . 1 . 2]"
1 40 THR 0.109 0.040 12 0 "[ . 1 . 2]"
1 44 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 ASN 0.339 0.051 10 0 "[ . 1 . 2]"
1 46 ILE 0.274 0.051 10 0 "[ . 1 . 2]"
1 47 LYS 0.071 0.011 3 0 "[ . 1 . 2]"
1 48 ALA 1.484 0.115 14 0 "[ . 1 . 2]"
1 49 GLU 1.853 0.115 14 0 "[ . 1 . 2]"
1 50 ILE 0.095 0.039 13 0 "[ . 1 . 2]"
1 51 ILE 0.160 0.037 10 0 "[ . 1 . 2]"
1 52 GLU 0.053 0.026 2 0 "[ . 1 . 2]"
1 53 TYR 0.053 0.026 2 0 "[ . 1 . 2]"
1 54 VAL 0.612 0.054 4 0 "[ . 1 . 2]"
1 55 ASP 2.188 0.231 18 0 "[ . 1 . 2]"
1 56 GLN 2.952 0.231 18 0 "[ . 1 . 2]"
1 57 ILE 1.548 0.119 8 0 "[ . 1 . 2]"
1 58 GLU 0.515 0.116 18 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 3 SER H 1 4 ARG H . . 5.000 4.447 3.215 4.675 . 0 0 "[ . 1 . 2]" 1
2 1 3 SER HA 1 4 ARG H . . 2.460 2.340 2.216 2.476 0.016 14 0 "[ . 1 . 2]" 1
3 1 4 ARG HA 1 5 PHE H . . 2.900 2.588 2.575 2.595 . 0 0 "[ . 1 . 2]" 1
4 1 4 ARG HB3 1 5 PHE H . . 3.550 2.728 2.527 3.379 . 0 0 "[ . 1 . 2]" 1
5 1 4 ARG HB3 1 5 PHE QD . . 7.620 4.650 4.383 5.149 . 0 0 "[ . 1 . 2]" 1
6 1 5 PHE H 1 5 PHE HA . . 2.930 2.921 2.906 2.935 0.005 8 0 "[ . 1 . 2]" 1
7 1 5 PHE H 1 5 PHE HB3 . . 3.140 3.009 2.874 3.180 0.040 14 0 "[ . 1 . 2]" 1
8 1 5 PHE HA 1 5 PHE HB3 . . 2.830 2.404 2.378 2.432 . 0 0 "[ . 1 . 2]" 1
9 1 5 PHE HA 1 6 VAL H . . 2.770 2.285 2.243 2.346 . 0 0 "[ . 1 . 2]" 1
10 1 5 PHE HA 1 6 VAL HA . . 4.910 4.439 4.421 4.461 . 0 0 "[ . 1 . 2]" 1
11 1 5 PHE HA 1 6 VAL MG2 . . 6.530 4.735 4.256 5.370 . 0 0 "[ . 1 . 2]" 1
12 1 5 PHE HA 1 20 PHE HA . . 3.860 3.551 3.358 3.805 . 0 0 "[ . 1 . 2]" 1
13 1 5 PHE HA 1 21 ASP H . . 4.510 4.400 4.129 4.539 0.029 8 0 "[ . 1 . 2]" 1
14 1 5 PHE HA 1 54 VAL MG2 . . 6.530 3.707 3.529 3.856 . 0 0 "[ . 1 . 2]" 1
15 1 5 PHE HB3 1 6 VAL H . . 4.010 3.950 3.768 4.101 0.091 19 0 "[ . 1 . 2]" 1
16 1 5 PHE HB3 1 18 VAL MG1 . . 5.540 4.096 3.936 4.272 . 0 0 "[ . 1 . 2]" 1
17 1 5 PHE HB3 1 54 VAL HB . . 4.600 4.301 3.709 4.608 0.008 17 0 "[ . 1 . 2]" 1
18 1 5 PHE HB3 1 54 VAL MG2 . . 4.570 3.577 3.535 3.619 . 0 0 "[ . 1 . 2]" 1
19 1 5 PHE QD 1 6 VAL H . . 7.280 4.202 4.104 4.394 . 0 0 "[ . 1 . 2]" 1
20 1 5 PHE QD 1 18 VAL MG1 . . 8.030 4.661 4.450 4.768 . 0 0 "[ . 1 . 2]" 1
21 1 5 PHE QD 1 56 GLN HA . . 7.620 5.929 5.383 6.988 . 0 0 "[ . 1 . 2]" 1
22 1 5 PHE QE 1 53 TYR H . . 7.620 5.574 5.523 5.860 . 0 0 "[ . 1 . 2]" 1
23 1 6 VAL H 1 6 VAL HB . . 4.010 3.781 3.498 3.921 . 0 0 "[ . 1 . 2]" 1
24 1 6 VAL H 1 6 VAL MG1 . . 4.050 2.391 1.973 2.655 . 0 0 "[ . 1 . 2]" 1
25 1 6 VAL H 1 6 VAL MG2 . . 4.300 3.109 2.620 3.777 . 0 0 "[ . 1 . 2]" 1
26 1 6 VAL H 1 18 VAL MG1 . . 5.440 3.048 2.864 3.296 . 0 0 "[ . 1 . 2]" 1
27 1 6 VAL H 1 19 ILE H . . 3.980 3.996 3.963 4.019 0.039 9 0 "[ . 1 . 2]" 1
28 1 6 VAL H 1 54 VAL MG2 . . 5.440 2.819 2.670 2.958 . 0 0 "[ . 1 . 2]" 1
29 1 6 VAL HA 1 6 VAL HB . . 2.740 2.265 2.243 2.309 . 0 0 "[ . 1 . 2]" 1
30 1 6 VAL HA 1 7 LYS H . . 2.430 2.201 2.193 2.216 . 0 0 "[ . 1 . 2]" 1
31 1 6 VAL HA 1 54 VAL H . . 3.020 2.998 2.848 3.074 0.054 4 0 "[ . 1 . 2]" 1
32 1 6 VAL HB 1 7 LYS H . . 4.230 3.671 3.338 4.087 . 0 0 "[ . 1 . 2]" 1
33 1 6 VAL HB 1 53 TYR QD . . 7.640 4.726 3.608 5.300 . 0 0 "[ . 1 . 2]" 1
34 1 6 VAL HB 1 53 TYR QE . . 7.630 5.014 4.185 5.611 . 0 0 "[ . 1 . 2]" 1
35 1 6 VAL MG1 1 7 LYS H . . 6.400 4.366 4.294 4.412 . 0 0 "[ . 1 . 2]" 1
36 1 6 VAL MG1 1 19 ILE H . . 6.530 4.482 3.355 5.268 . 0 0 "[ . 1 . 2]" 1
37 1 6 VAL MG1 1 21 ASP HA . . 5.190 3.186 2.216 3.975 . 0 0 "[ . 1 . 2]" 1
38 1 6 VAL MG1 1 21 ASP HB3 . . 6.060 2.074 1.768 3.491 . 0 0 "[ . 1 . 2]" 1
39 1 6 VAL MG1 1 53 TYR QE . . 8.660 4.444 3.034 5.839 . 0 0 "[ . 1 . 2]" 1
40 1 6 VAL MG2 1 7 LYS H . . 4.360 3.168 2.498 3.554 . 0 0 "[ . 1 . 2]" 1
41 1 6 VAL MG2 1 19 ILE H . . 6.310 3.501 3.007 4.125 . 0 0 "[ . 1 . 2]" 1
42 1 6 VAL MG2 1 19 ILE MD . . 6.250 3.697 3.247 4.120 . 0 0 "[ . 1 . 2]" 1
43 1 6 VAL MG2 1 19 ILE HG13 . . 5.630 3.161 2.602 3.682 . 0 0 "[ . 1 . 2]" 1
44 1 6 VAL MG2 1 21 ASP HA . . 6.530 3.699 2.990 4.651 . 0 0 "[ . 1 . 2]" 1
45 1 6 VAL MG2 1 50 ILE MD . . 6.500 2.325 1.909 2.831 . 0 0 "[ . 1 . 2]" 1
46 1 6 VAL MG2 1 53 TYR QD . . 8.640 5.477 4.625 6.108 . 0 0 "[ . 1 . 2]" 1
47 1 6 VAL MG2 1 53 TYR QE . . 8.160 5.732 5.121 6.274 . 0 0 "[ . 1 . 2]" 1
48 1 6 VAL MG2 1 54 VAL MG2 . . 7.560 3.916 3.775 4.058 . 0 0 "[ . 1 . 2]" 1
49 1 7 LYS H 1 7 LYS HB3 . . 3.610 2.203 2.174 2.233 . 0 0 "[ . 1 . 2]" 1
50 1 7 LYS H 1 50 ILE MG . . 4.920 3.929 3.761 4.029 . 0 0 "[ . 1 . 2]" 1
51 1 7 LYS H 1 54 VAL MG1 . . 5.040 4.121 4.043 4.191 . 0 0 "[ . 1 . 2]" 1
52 1 7 LYS H 1 54 VAL MG2 . . 5.040 2.112 1.975 2.256 . 0 0 "[ . 1 . 2]" 1
53 1 7 LYS HA 1 8 VAL H . . 2.400 2.181 2.178 2.195 . 0 0 "[ . 1 . 2]" 1
54 1 7 LYS HA 1 18 VAL MG1 . . 6.530 2.860 2.625 3.000 . 0 0 "[ . 1 . 2]" 1
55 1 7 LYS HA 1 18 VAL MG2 . . 5.780 2.507 2.304 2.761 . 0 0 "[ . 1 . 2]" 1
56 1 7 LYS HB3 1 7 LYS HE3 . . 4.760 3.315 2.948 3.814 . 0 0 "[ . 1 . 2]" 1
57 1 7 LYS HB3 1 18 VAL MG2 . . 4.820 3.758 3.484 3.917 . 0 0 "[ . 1 . 2]" 1
58 1 7 LYS HB3 1 54 VAL HB . . 5.000 4.950 4.748 5.030 0.030 3 0 "[ . 1 . 2]" 1
59 1 7 LYS HB3 1 54 VAL MG2 . . 4.820 2.395 2.188 2.533 . 0 0 "[ . 1 . 2]" 1
60 1 7 LYS HG3 1 8 VAL H . . 4.290 3.053 2.712 3.213 . 0 0 "[ . 1 . 2]" 1
61 1 7 LYS HG3 1 18 VAL MG2 . . 5.190 2.938 2.613 3.162 . 0 0 "[ . 1 . 2]" 1
62 1 8 VAL H 1 8 VAL HB . . 4.070 3.655 3.532 3.712 . 0 0 "[ . 1 . 2]" 1
63 1 8 VAL H 1 8 VAL MG1 . . 4.390 3.141 3.015 3.349 . 0 0 "[ . 1 . 2]" 1
64 1 8 VAL H 1 8 VAL MG2 . . 3.430 2.026 1.862 2.116 . 0 0 "[ . 1 . 2]" 1
65 1 8 VAL H 1 9 LYS H . . 4.820 4.479 4.453 4.498 . 0 0 "[ . 1 . 2]" 1
66 1 8 VAL H 1 17 GLN H . . 3.860 3.420 3.314 3.598 . 0 0 "[ . 1 . 2]" 1
67 1 8 VAL H 1 19 ILE MG . . 6.530 4.656 4.474 4.800 . 0 0 "[ . 1 . 2]" 1
68 1 8 VAL HA 1 8 VAL MG1 . . 3.430 2.121 2.029 2.171 . 0 0 "[ . 1 . 2]" 1
69 1 8 VAL HA 1 9 LYS H . . 2.990 2.506 2.499 2.511 . 0 0 "[ . 1 . 2]" 1
70 1 8 VAL HA 1 50 ILE HA . . 4.170 2.247 2.088 2.441 . 0 0 "[ . 1 . 2]" 1
71 1 8 VAL HA 1 50 ILE MG . . 6.030 3.404 3.188 3.744 . 0 0 "[ . 1 . 2]" 1
72 1 8 VAL HA 1 51 ILE H . . 4.200 2.614 2.240 2.827 . 0 0 "[ . 1 . 2]" 1
73 1 8 VAL HA 1 51 ILE HG13 . . 5.500 5.297 3.525 5.537 0.037 10 0 "[ . 1 . 2]" 1
74 1 8 VAL HB 1 9 LYS H . . 3.140 2.411 2.393 2.457 . 0 0 "[ . 1 . 2]" 1
75 1 8 VAL HB 1 48 ALA MB . . 3.430 2.680 2.557 2.792 . 0 0 "[ . 1 . 2]" 1
76 1 8 VAL MG1 1 9 LYS H . . 4.260 3.530 3.288 3.597 . 0 0 "[ . 1 . 2]" 1
77 1 8 VAL MG1 1 48 ALA MB . . 5.570 3.355 3.005 3.519 . 0 0 "[ . 1 . 2]" 1
78 1 8 VAL MG1 1 49 GLU H . . 6.530 5.257 4.709 5.363 . 0 0 "[ . 1 . 2]" 1
79 1 8 VAL MG1 1 50 ILE H . . 6.530 3.957 3.730 4.098 . 0 0 "[ . 1 . 2]" 1
80 1 8 VAL MG1 1 50 ILE HA . . 3.640 2.029 1.956 2.172 . 0 0 "[ . 1 . 2]" 1
81 1 8 VAL MG1 1 50 ILE MD . . 6.870 2.331 2.035 2.662 . 0 0 "[ . 1 . 2]" 1
82 1 8 VAL MG1 1 50 ILE HG13 . . 3.830 3.169 3.143 3.185 . 0 0 "[ . 1 . 2]" 1
83 1 8 VAL MG1 1 50 ILE MG . . 4.890 2.142 1.899 2.524 . 0 0 "[ . 1 . 2]" 1
84 1 8 VAL MG1 1 51 ILE H . . 4.540 3.254 3.044 3.398 . 0 0 "[ . 1 . 2]" 1
85 1 8 VAL MG2 1 9 LYS H . . 5.160 3.669 3.575 3.860 . 0 0 "[ . 1 . 2]" 1
86 1 8 VAL MG2 1 17 GLN H . . 5.570 3.341 3.238 3.554 . 0 0 "[ . 1 . 2]" 1
87 1 8 VAL MG2 1 17 GLN HB3 . . 4.510 3.183 3.033 3.231 . 0 0 "[ . 1 . 2]" 1
88 1 8 VAL MG2 1 48 ALA MB . . 5.420 3.296 2.978 3.593 . 0 0 "[ . 1 . 2]" 1
89 1 8 VAL MG2 1 50 ILE MD . . 6.590 4.287 4.011 4.417 . 0 0 "[ . 1 . 2]" 1
90 1 9 LYS H 1 9 LYS HB3 . . 2.870 2.640 2.600 2.726 . 0 0 "[ . 1 . 2]" 1
91 1 9 LYS H 1 48 ALA MB . . 5.320 3.107 2.912 3.296 . 0 0 "[ . 1 . 2]" 1
92 1 9 LYS H 1 49 GLU H . . 3.890 3.904 3.827 3.940 0.050 18 0 "[ . 1 . 2]" 1
93 1 9 LYS H 1 51 ILE MD . . 5.350 3.006 2.794 4.248 . 0 0 "[ . 1 . 2]" 1
94 1 9 LYS HA 1 9 LYS HG3 . . 4.140 2.693 2.538 2.795 . 0 0 "[ . 1 . 2]" 1
95 1 9 LYS HA 1 10 CYS H . . 2.400 2.229 2.208 2.244 . 0 0 "[ . 1 . 2]" 1
96 1 9 LYS HA 1 48 ALA MB . . 6.160 4.413 4.341 4.459 . 0 0 "[ . 1 . 2]" 1
97 1 9 LYS HB3 1 51 ILE MD . . 4.420 1.945 1.796 2.404 . 0 0 "[ . 1 . 2]" 1
98 1 9 LYS HE3 1 9 LYS HG3 . . 3.950 2.857 1.969 3.772 . 0 0 "[ . 1 . 2]" 1
99 1 9 LYS HE3 1 14 GLU HB3 . . 5.790 3.501 2.836 4.779 . 0 0 "[ . 1 . 2]" 1
100 1 9 LYS HG3 1 10 CYS H . . 5.500 2.647 2.283 3.081 . 0 0 "[ . 1 . 2]" 1
101 1 9 LYS HG3 1 14 GLU HA . . 4.410 3.590 3.276 4.267 . 0 0 "[ . 1 . 2]" 1
102 1 10 CYS H 1 10 CYS HB3 . . 3.390 2.835 2.758 2.940 . 0 0 "[ . 1 . 2]" 1
103 1 10 CYS H 1 15 HIS H . . 4.070 3.343 3.296 3.398 . 0 0 "[ . 1 . 2]" 1
104 1 10 CYS HA 1 11 PRO HD3 . . 2.560 1.948 1.945 1.954 . 0 0 "[ . 1 . 2]" 1
105 1 10 CYS HA 1 12 ASP H . . 4.910 3.949 3.918 3.969 . 0 0 "[ . 1 . 2]" 1
106 1 10 CYS HA 1 15 HIS H . . 4.940 4.981 4.947 5.010 0.070 3 0 "[ . 1 . 2]" 1
107 1 10 CYS HA 1 36 VAL MG1 . . 3.950 2.889 2.782 2.995 . 0 0 "[ . 1 . 2]" 1
108 1 10 CYS HA 1 48 ALA MB . . 4.110 2.554 2.410 2.741 . 0 0 "[ . 1 . 2]" 1
109 1 10 CYS HB3 1 13 CYS H . . 3.890 2.362 2.176 2.464 . 0 0 "[ . 1 . 2]" 1
110 1 10 CYS HB3 1 14 GLU H . . 3.700 2.393 2.180 2.524 . 0 0 "[ . 1 . 2]" 1
111 1 10 CYS HB3 1 15 HIS H . . 3.390 2.488 2.389 2.622 . 0 0 "[ . 1 . 2]" 1
112 1 10 CYS HB3 1 36 VAL MG1 . . 6.120 3.863 3.806 3.948 . 0 0 "[ . 1 . 2]" 1
113 1 11 PRO HD3 1 36 VAL MG1 . . 4.790 3.828 3.677 3.877 . 0 0 "[ . 1 . 2]" 1
114 1 11 PRO HD3 1 48 ALA HA . . 3.110 2.724 2.465 3.026 . 0 0 "[ . 1 . 2]" 1
115 1 11 PRO HD3 1 48 ALA MB . . 3.830 1.988 1.938 2.146 . 0 0 "[ . 1 . 2]" 1
116 1 11 PRO HG3 1 48 ALA HA . . 4.230 2.281 2.128 2.579 . 0 0 "[ . 1 . 2]" 1
117 1 12 ASP H 1 12 ASP HA . . 2.900 2.852 2.845 2.859 . 0 0 "[ . 1 . 2]" 1
118 1 12 ASP H 1 13 CYS H . . 2.400 2.342 2.318 2.381 . 0 0 "[ . 1 . 2]" 1
119 1 12 ASP H 1 14 GLU H . . 3.860 3.485 3.413 3.666 . 0 0 "[ . 1 . 2]" 1
120 1 12 ASP H 1 34 ARG HD3 . . 5.500 3.170 3.011 3.330 . 0 0 "[ . 1 . 2]" 1
121 1 13 CYS H 1 13 CYS HB3 . . 3.210 3.062 3.034 3.073 . 0 0 "[ . 1 . 2]" 1
122 1 13 CYS H 1 14 GLU H . . 2.400 2.380 2.323 2.444 0.044 13 0 "[ . 1 . 2]" 1
123 1 13 CYS H 1 15 HIS H . . 5.250 3.988 3.930 4.082 . 0 0 "[ . 1 . 2]" 1
124 1 13 CYS HB3 1 31 ILE MG . . 5.750 4.210 4.037 4.408 . 0 0 "[ . 1 . 2]" 1
125 1 14 GLU H 1 14 GLU HA . . 2.400 2.176 2.171 2.200 . 0 0 "[ . 1 . 2]" 1
126 1 14 GLU H 1 15 HIS H . . 2.710 2.612 2.458 2.654 . 0 0 "[ . 1 . 2]" 1
127 1 14 GLU HA 1 14 GLU HB3 . . 2.990 2.530 2.394 2.663 . 0 0 "[ . 1 . 2]" 1
128 1 14 GLU HA 1 15 HIS H . . 3.520 3.223 3.209 3.242 . 0 0 "[ . 1 . 2]" 1
129 1 15 HIS H 1 15 HIS HB3 . . 2.740 2.614 2.495 2.740 0.000 4 0 "[ . 1 . 2]" 1
130 1 15 HIS HA 1 16 GLU H . . 2.400 2.352 2.348 2.360 . 0 0 "[ . 1 . 2]" 1
131 1 15 HIS HB3 1 31 ILE HG13 . . 4.010 2.701 2.288 3.122 . 0 0 "[ . 1 . 2]" 1
132 1 15 HIS HE1 1 31 ILE MD . . 6.280 3.808 3.010 5.114 . 0 0 "[ . 1 . 2]" 1
133 1 16 GLU H 1 16 GLU HB3 . . 3.730 3.586 3.574 3.608 . 0 0 "[ . 1 . 2]" 1
134 1 16 GLU H 1 16 GLU HG3 . . 2.590 2.546 2.391 2.601 0.011 4 0 "[ . 1 . 2]" 1
135 1 16 GLU HA 1 16 GLU HG3 . . 4.070 2.739 2.622 2.894 . 0 0 "[ . 1 . 2]" 1
136 1 16 GLU HA 1 17 GLN H . . 2.400 2.272 2.237 2.278 . 0 0 "[ . 1 . 2]" 1
137 1 16 GLU HB3 1 17 GLN H . . 4.510 3.101 3.076 3.261 . 0 0 "[ . 1 . 2]" 1
138 1 16 GLU HG3 1 51 ILE MD . . 6.190 4.252 3.895 4.476 . 0 0 "[ . 1 . 2]" 1
139 1 17 GLN H 1 17 GLN HB3 . . 3.950 3.532 3.475 3.558 . 0 0 "[ . 1 . 2]" 1
140 1 17 GLN H 1 18 VAL H . . 5.500 4.413 4.358 4.454 . 0 0 "[ . 1 . 2]" 1
141 1 17 GLN HA 1 18 VAL H . . 2.400 2.437 2.334 2.490 0.090 17 0 "[ . 1 . 2]" 1
142 1 17 GLN HB3 1 19 ILE MG . . 5.040 2.802 2.707 2.918 . 0 0 "[ . 1 . 2]" 1
143 1 17 GLN HE21 1 19 ILE MG . . 6.530 3.285 2.774 3.946 . 0 0 "[ . 1 . 2]" 1
144 1 17 GLN HE21 1 30 ILE H . . 3.700 3.160 2.442 3.697 . 0 0 "[ . 1 . 2]" 1
145 1 17 GLN HE21 1 30 ILE MG . . 5.880 3.166 2.157 4.188 . 0 0 "[ . 1 . 2]" 1
146 1 17 GLN HE22 1 19 ILE MG . . 4.480 3.415 3.014 3.826 . 0 0 "[ . 1 . 2]" 1
147 1 17 GLN HE22 1 27 VAL MG1 . . 6.160 3.990 3.263 5.059 . 0 0 "[ . 1 . 2]" 1
148 1 18 VAL H 1 18 VAL HB . . 3.300 2.558 2.501 2.605 . 0 0 "[ . 1 . 2]" 1
149 1 18 VAL H 1 18 VAL MG1 . . 4.480 3.814 3.783 3.835 . 0 0 "[ . 1 . 2]" 1
150 1 18 VAL H 1 18 VAL MG2 . . 4.230 2.688 2.480 2.810 . 0 0 "[ . 1 . 2]" 1
151 1 18 VAL H 1 19 ILE H . . 5.500 4.267 4.211 4.362 . 0 0 "[ . 1 . 2]" 1
152 1 18 VAL MG1 1 19 ILE H . . 4.260 2.927 2.718 2.995 . 0 0 "[ . 1 . 2]" 1
153 1 18 VAL MG1 1 54 VAL H . . 5.630 4.503 4.273 4.626 . 0 0 "[ . 1 . 2]" 1
154 1 18 VAL MG2 1 19 ILE H . . 6.000 4.179 4.124 4.247 . 0 0 "[ . 1 . 2]" 1
155 1 19 ILE H 1 19 ILE MD . . 5.500 3.912 3.788 3.959 . 0 0 "[ . 1 . 2]" 1
156 1 19 ILE H 1 19 ILE HG13 . . 2.770 2.260 2.149 2.370 . 0 0 "[ . 1 . 2]" 1
157 1 19 ILE H 1 19 ILE MG . . 4.260 3.012 2.908 3.110 . 0 0 "[ . 1 . 2]" 1
158 1 19 ILE HA 1 19 ILE MG . . 3.490 2.325 2.205 2.383 . 0 0 "[ . 1 . 2]" 1
159 1 19 ILE HA 1 20 PHE H . . 2.770 2.498 2.492 2.505 . 0 0 "[ . 1 . 2]" 1
160 1 19 ILE HB 1 19 ILE MD . . 3.520 2.022 1.939 2.156 . 0 0 "[ . 1 . 2]" 1
161 1 19 ILE HB 1 20 PHE H . . 2.680 2.423 2.405 2.433 . 0 0 "[ . 1 . 2]" 1
162 1 19 ILE MD 1 21 ASP H . . 6.530 5.079 4.670 5.318 . 0 0 "[ . 1 . 2]" 1
163 1 19 ILE MD 1 27 VAL MG2 . . 6.190 2.642 2.340 2.984 . 0 0 "[ . 1 . 2]" 1
164 1 19 ILE MD 1 46 ILE HA . . 4.170 3.430 3.339 3.535 . 0 0 "[ . 1 . 2]" 1
165 1 19 ILE MG 1 20 PHE H . . 4.390 3.711 3.679 3.763 . 0 0 "[ . 1 . 2]" 1
166 1 19 ILE MG 1 27 VAL MG1 . . 5.630 1.836 1.675 2.173 . 0 0 "[ . 1 . 2]" 1
167 1 20 PHE HA 1 21 ASP H . . 2.400 2.345 2.314 2.358 . 0 0 "[ . 1 . 2]" 1
168 1 21 ASP H 1 21 ASP HB3 . . 3.640 2.657 2.456 2.958 . 0 0 "[ . 1 . 2]" 1
169 1 21 ASP HA 1 46 ILE MD . . 3.580 2.493 1.902 2.837 . 0 0 "[ . 1 . 2]" 1
170 1 21 ASP HB3 1 46 ILE MD . . 4.880 3.716 3.394 3.942 . 0 0 "[ . 1 . 2]" 1
171 1 22 HIS HA 1 23 PRO HD3 . . 3.950 2.692 2.579 2.733 . 0 0 "[ . 1 . 2]" 1
172 1 23 PRO HB3 1 25 THR H . . 4.140 4.163 4.084 4.202 0.062 12 0 "[ . 1 . 2]" 1
173 1 23 PRO HB3 1 27 VAL MG2 . . 4.330 3.194 2.693 3.660 . 0 0 "[ . 1 . 2]" 1
174 1 25 THR H 1 25 THR HB . . 4.040 3.442 3.430 3.454 . 0 0 "[ . 1 . 2]" 1
175 1 25 THR H 1 25 THR MG . . 3.830 3.135 3.092 3.177 . 0 0 "[ . 1 . 2]" 1
176 1 25 THR HA 1 25 THR HB . . 3.020 2.725 2.713 2.735 . 0 0 "[ . 1 . 2]" 1
177 1 25 THR HA 1 26 ILE H . . 2.400 2.419 2.398 2.431 0.031 7 0 "[ . 1 . 2]" 1
178 1 25 THR HA 1 26 ILE HB . . 5.500 4.867 4.847 4.876 . 0 0 "[ . 1 . 2]" 1
179 1 25 THR HB 1 26 ILE H . . 2.960 2.709 2.675 2.768 . 0 0 "[ . 1 . 2]" 1
180 1 25 THR MG 1 26 ILE H . . 4.140 3.384 3.337 3.423 . 0 0 "[ . 1 . 2]" 1
181 1 25 THR MG 1 26 ILE MD . . 7.560 5.066 5.022 5.112 . 0 0 "[ . 1 . 2]" 1
182 1 26 ILE H 1 26 ILE HA . . 2.770 2.808 2.803 2.815 0.045 1 0 "[ . 1 . 2]" 1
183 1 26 ILE H 1 26 ILE HB . . 2.430 2.451 2.445 2.455 0.025 19 0 "[ . 1 . 2]" 1
184 1 26 ILE H 1 26 ILE MD . . 4.880 3.336 3.277 3.366 . 0 0 "[ . 1 . 2]" 1
185 1 26 ILE H 1 26 ILE HG13 . . 2.400 1.960 1.954 1.966 . 0 0 "[ . 1 . 2]" 1
186 1 26 ILE H 1 26 ILE MG . . 4.390 3.712 3.710 3.713 . 0 0 "[ . 1 . 2]" 1
187 1 26 ILE HA 1 26 ILE MD . . 4.700 3.869 3.862 3.876 . 0 0 "[ . 1 . 2]" 1
188 1 26 ILE HA 1 26 ILE MG . . 3.460 2.367 2.303 2.456 . 0 0 "[ . 1 . 2]" 1
189 1 26 ILE HA 1 27 VAL H . . 2.400 2.247 2.228 2.253 . 0 0 "[ . 1 . 2]" 1
190 1 26 ILE HA 1 39 PRO HD3 . . 5.410 2.136 1.999 2.310 . 0 0 "[ . 1 . 2]" 1
191 1 26 ILE HB 1 26 ILE MD . . 3.610 2.279 2.168 2.349 . 0 0 "[ . 1 . 2]" 1
192 1 26 ILE HB 1 26 ILE HG13 . . 2.930 2.529 2.524 2.547 . 0 0 "[ . 1 . 2]" 1
193 1 26 ILE HB 1 27 VAL H . . 4.970 4.100 4.082 4.159 . 0 0 "[ . 1 . 2]" 1
194 1 26 ILE MD 1 38 GLU HG3 . . 6.030 4.531 3.845 4.918 . 0 0 "[ . 1 . 2]" 1
195 1 26 ILE MG 1 27 VAL H . . 3.710 2.285 2.090 2.492 . 0 0 "[ . 1 . 2]" 1
196 1 26 ILE MG 1 28 LYS H . . 5.720 4.134 3.951 4.277 . 0 0 "[ . 1 . 2]" 1
197 1 26 ILE MG 1 37 ALA H . . 6.530 4.165 3.902 4.416 . 0 0 "[ . 1 . 2]" 1
198 1 26 ILE MG 1 38 GLU HA . . 6.530 3.309 3.045 3.505 . 0 0 "[ . 1 . 2]" 1
199 1 26 ILE MG 1 39 PRO HD3 . . 6.160 3.477 3.232 3.814 . 0 0 "[ . 1 . 2]" 1
200 1 27 VAL H 1 27 VAL HB . . 3.080 2.516 2.450 2.626 . 0 0 "[ . 1 . 2]" 1
201 1 27 VAL H 1 27 VAL MG2 . . 3.710 2.460 2.174 2.788 . 0 0 "[ . 1 . 2]" 1
202 1 27 VAL H 1 35 THR MG . . 4.700 3.540 3.215 3.811 . 0 0 "[ . 1 . 2]" 1
203 1 27 VAL H 1 37 ALA H . . 3.610 3.460 3.287 3.623 0.013 4 0 "[ . 1 . 2]" 1
204 1 27 VAL HA 1 27 VAL MG1 . . 3.460 2.375 2.194 2.495 . 0 0 "[ . 1 . 2]" 1
205 1 27 VAL HA 1 27 VAL MG2 . . 3.520 2.420 2.262 2.506 . 0 0 "[ . 1 . 2]" 1
206 1 27 VAL HA 1 28 LYS H . . 2.400 2.184 2.182 2.186 . 0 0 "[ . 1 . 2]" 1
207 1 27 VAL HB 1 35 THR MG . . 5.850 4.314 4.054 4.554 . 0 0 "[ . 1 . 2]" 1
208 1 27 VAL HB 1 36 VAL MG2 . . 4.790 2.326 2.135 2.558 . 0 0 "[ . 1 . 2]" 1
209 1 27 VAL HB 1 37 ALA H . . 2.620 2.578 2.363 2.633 0.013 14 0 "[ . 1 . 2]" 1
210 1 27 VAL HB 1 37 ALA MB . . 3.800 2.187 1.987 2.373 . 0 0 "[ . 1 . 2]" 1
211 1 27 VAL MG1 1 28 LYS H . . 3.860 2.994 2.848 3.090 . 0 0 "[ . 1 . 2]" 1
212 1 27 VAL MG1 1 36 VAL MG2 . . 5.420 1.898 1.755 2.158 . 0 0 "[ . 1 . 2]" 1
213 1 27 VAL MG1 1 37 ALA H . . 5.130 3.722 3.494 3.930 . 0 0 "[ . 1 . 2]" 1
214 1 27 VAL MG1 1 37 ALA MB . . 6.440 2.850 2.607 3.075 . 0 0 "[ . 1 . 2]" 1
215 1 27 VAL MG2 1 28 LYS H . . 6.530 4.240 4.125 4.302 . 0 0 "[ . 1 . 2]" 1
216 1 27 VAL MG2 1 36 VAL MG2 . . 7.560 3.599 3.457 3.794 . 0 0 "[ . 1 . 2]" 1
217 1 27 VAL MG2 1 37 ALA H . . 6.120 3.985 3.817 4.159 . 0 0 "[ . 1 . 2]" 1
218 1 28 LYS H 1 28 LYS HB3 . . 3.420 3.484 3.457 3.510 0.090 10 0 "[ . 1 . 2]" 1
219 1 28 LYS H 1 28 LYS HG3 . . 3.490 3.513 3.492 3.526 0.036 18 0 "[ . 1 . 2]" 1
220 1 28 LYS HA 1 29 CYS H . . 2.400 2.248 2.225 2.274 . 0 0 "[ . 1 . 2]" 1
221 1 28 LYS HA 1 35 THR HA . . 2.650 2.574 2.482 2.672 0.022 10 0 "[ . 1 . 2]" 1
222 1 28 LYS HA 1 36 VAL H . . 3.300 3.317 3.271 3.339 0.039 7 0 "[ . 1 . 2]" 1
223 1 28 LYS HB3 1 28 LYS HG3 . . 2.930 3.006 2.976 3.025 0.095 8 0 "[ . 1 . 2]" 1
224 1 28 LYS HB3 1 29 CYS H . . 5.070 3.219 3.136 3.314 . 0 0 "[ . 1 . 2]" 1
225 1 28 LYS HB3 1 33 GLY HA2 . . 5.380 2.510 2.358 2.738 . 0 0 "[ . 1 . 2]" 1
226 1 28 LYS HG3 1 35 THR HA . . 4.690 3.301 3.040 4.259 . 0 0 "[ . 1 . 2]" 1
227 1 29 CYS H 1 29 CYS HB3 . . 2.770 2.846 2.813 2.887 0.117 17 0 "[ . 1 . 2]" 1
228 1 29 CYS H 1 33 GLY H . . 5.500 3.759 3.679 3.896 . 0 0 "[ . 1 . 2]" 1
229 1 29 CYS H 1 34 ARG H . . 3.420 2.756 2.669 2.865 . 0 0 "[ . 1 . 2]" 1
230 1 29 CYS H 1 35 THR HA . . 3.640 3.698 3.673 3.725 0.085 1 0 "[ . 1 . 2]" 1
231 1 29 CYS H 1 36 VAL MG1 . . 4.110 3.142 3.002 3.283 . 0 0 "[ . 1 . 2]" 1
232 1 29 CYS H 1 36 VAL MG2 . . 4.510 3.149 2.944 3.365 . 0 0 "[ . 1 . 2]" 1
233 1 29 CYS HA 1 30 ILE H . . 2.620 2.235 2.224 2.286 . 0 0 "[ . 1 . 2]" 1
234 1 29 CYS HB3 1 33 GLY H . . 3.520 1.977 1.938 2.075 . 0 0 "[ . 1 . 2]" 1
235 1 29 CYS HB3 1 34 ARG H . . 2.400 1.992 1.936 2.115 . 0 0 "[ . 1 . 2]" 1
236 1 29 CYS HB3 1 36 VAL MG1 . . 4.730 3.849 3.799 3.910 . 0 0 "[ . 1 . 2]" 1
237 1 30 ILE H 1 30 ILE HB . . 3.490 3.537 3.504 3.567 0.077 19 0 "[ . 1 . 2]" 1
238 1 30 ILE H 1 30 ILE MD . . 4.570 3.785 3.619 3.896 . 0 0 "[ . 1 . 2]" 1
239 1 30 ILE H 1 30 ILE HG13 . . 2.830 2.418 2.036 2.829 . 0 0 "[ . 1 . 2]" 1
240 1 30 ILE H 1 30 ILE MG . . 4.170 2.322 2.011 2.686 . 0 0 "[ . 1 . 2]" 1
241 1 30 ILE H 1 31 ILE H . . 3.670 2.582 2.458 2.642 . 0 0 "[ . 1 . 2]" 1
242 1 30 ILE HA 1 30 ILE HB . . 3.020 2.472 2.406 2.561 . 0 0 "[ . 1 . 2]" 1
243 1 30 ILE HA 1 30 ILE MG . . 3.710 2.291 2.092 2.439 . 0 0 "[ . 1 . 2]" 1
244 1 30 ILE HG13 1 31 ILE H . . 4.070 2.690 2.647 2.776 . 0 0 "[ . 1 . 2]" 1
245 1 30 ILE HG13 1 31 ILE MD . . 4.510 1.942 1.889 2.047 . 0 0 "[ . 1 . 2]" 1
246 1 30 ILE HG13 1 31 ILE HG13 . . 4.820 4.263 4.152 4.440 . 0 0 "[ . 1 . 2]" 1
247 1 30 ILE MG 1 31 ILE H . . 5.260 4.205 4.077 4.336 . 0 0 "[ . 1 . 2]" 1
248 1 30 ILE MG 1 31 ILE MD . . 6.220 4.234 4.188 4.266 . 0 0 "[ . 1 . 2]" 1
249 1 31 ILE H 1 31 ILE HB . . 2.520 2.483 2.369 2.562 0.042 5 0 "[ . 1 . 2]" 1
250 1 31 ILE H 1 31 ILE MD . . 4.640 2.583 2.465 2.709 . 0 0 "[ . 1 . 2]" 1
251 1 31 ILE H 1 31 ILE HG13 . . 4.070 3.699 3.556 3.848 . 0 0 "[ . 1 . 2]" 1
252 1 31 ILE H 1 31 ILE MG . . 4.330 3.733 3.708 3.737 . 0 0 "[ . 1 . 2]" 1
253 1 31 ILE H 1 32 CYS H . . 2.930 2.964 2.924 3.001 0.071 16 0 "[ . 1 . 2]" 1
254 1 31 ILE H 1 33 GLY H . . 3.890 3.888 3.690 3.929 0.039 19 0 "[ . 1 . 2]" 1
255 1 31 ILE HA 1 31 ILE MD . . 3.430 1.924 1.841 1.968 . 0 0 "[ . 1 . 2]" 1
256 1 31 ILE HA 1 31 ILE HG13 . . 3.950 3.630 3.489 3.741 . 0 0 "[ . 1 . 2]" 1
257 1 31 ILE HA 1 31 ILE MG . . 3.430 2.293 2.212 2.392 . 0 0 "[ . 1 . 2]" 1
258 1 31 ILE HB 1 31 ILE HG13 . . 2.740 2.603 2.529 2.679 . 0 0 "[ . 1 . 2]" 1
259 1 31 ILE HB 1 32 CYS H . . 2.460 1.940 1.914 2.024 . 0 0 "[ . 1 . 2]" 1
260 1 31 ILE MG 1 32 CYS H . . 4.200 2.818 2.553 3.042 . 0 0 "[ . 1 . 2]" 1
261 1 31 ILE MG 1 32 CYS HA . . 5.630 3.690 3.502 3.900 . 0 0 "[ . 1 . 2]" 1
262 1 31 ILE MG 1 32 CYS HB3 . . 5.130 3.864 2.695 4.079 . 0 0 "[ . 1 . 2]" 1
263 1 32 CYS H 1 32 CYS HB3 . . 3.670 2.372 2.316 2.530 . 0 0 "[ . 1 . 2]" 1
264 1 32 CYS H 1 33 GLY H . . 2.460 2.272 2.115 2.438 . 0 0 "[ . 1 . 2]" 1
265 1 32 CYS HA 1 32 CYS HB3 . . 3.020 3.006 2.630 3.037 0.017 4 0 "[ . 1 . 2]" 1
266 1 32 CYS HA 1 34 ARG H . . 5.500 5.268 5.233 5.327 . 0 0 "[ . 1 . 2]" 1
267 1 33 GLY H 1 33 GLY HA2 . . 2.680 2.515 2.468 2.534 . 0 0 "[ . 1 . 2]" 1
268 1 33 GLY H 1 34 ARG H . . 3.020 1.764 1.742 1.836 . 0 0 "[ . 1 . 2]" 1
269 1 34 ARG H 1 34 ARG HB3 . . 3.520 2.265 2.240 2.325 . 0 0 "[ . 1 . 2]" 1
270 1 34 ARG HA 1 35 THR H . . 2.590 2.358 2.334 2.386 . 0 0 "[ . 1 . 2]" 1
271 1 34 ARG HB3 1 34 ARG HD3 . . 3.640 3.716 3.640 3.759 0.119 9 0 "[ . 1 . 2]" 1
272 1 34 ARG HB3 1 35 THR H . . 5.130 4.297 4.237 4.339 . 0 0 "[ . 1 . 2]" 1
273 1 34 ARG HD3 1 36 VAL MG1 . . 4.480 3.274 3.112 3.413 . 0 0 "[ . 1 . 2]" 1
274 1 35 THR H 1 35 THR HB . . 2.680 2.591 2.382 2.687 0.007 14 0 "[ . 1 . 2]" 1
275 1 35 THR H 1 35 THR MG . . 4.510 3.631 3.603 3.682 . 0 0 "[ . 1 . 2]" 1
276 1 35 THR HA 1 35 THR MG . . 3.550 2.282 2.146 2.459 . 0 0 "[ . 1 . 2]" 1
277 1 35 THR HA 1 36 VAL H . . 2.560 2.157 2.155 2.160 . 0 0 "[ . 1 . 2]" 1
278 1 35 THR HA 1 37 ALA H . . 3.830 3.477 3.352 3.653 . 0 0 "[ . 1 . 2]" 1
279 1 35 THR HB 1 36 VAL H . . 4.230 4.244 4.190 4.369 0.139 4 0 "[ . 1 . 2]" 1
280 1 35 THR MG 1 36 VAL H . . 3.950 2.795 2.627 2.964 . 0 0 "[ . 1 . 2]" 1
281 1 35 THR MG 1 37 ALA H . . 4.480 2.630 2.291 2.945 . 0 0 "[ . 1 . 2]" 1
282 1 35 THR MG 1 38 GLU H . . 6.530 4.268 4.088 4.415 . 0 0 "[ . 1 . 2]" 1
283 1 35 THR MG 1 38 GLU HG3 . . 5.010 2.240 1.937 2.613 . 0 0 "[ . 1 . 2]" 1
284 1 36 VAL H 1 36 VAL HB . . 3.920 3.616 3.579 3.650 . 0 0 "[ . 1 . 2]" 1
285 1 36 VAL H 1 36 VAL MG1 . . 3.890 3.097 3.009 3.178 . 0 0 "[ . 1 . 2]" 1
286 1 36 VAL H 1 36 VAL MG2 . . 3.800 1.978 1.889 2.066 . 0 0 "[ . 1 . 2]" 1
287 1 36 VAL H 1 37 ALA H . . 2.400 1.871 1.847 1.889 . 0 0 "[ . 1 . 2]" 1
288 1 36 VAL HA 1 36 VAL HB . . 2.620 2.555 2.512 2.591 . 0 0 "[ . 1 . 2]" 1
289 1 36 VAL HA 1 36 VAL MG1 . . 3.430 2.136 2.079 2.279 . 0 0 "[ . 1 . 2]" 1
290 1 36 VAL HA 1 37 ALA H . . 3.580 3.496 3.427 3.570 . 0 0 "[ . 1 . 2]" 1
291 1 36 VAL HA 1 48 ALA MB . . 4.200 3.172 3.027 3.322 . 0 0 "[ . 1 . 2]" 1
292 1 36 VAL HB 1 48 ALA MB . . 3.610 2.901 2.611 3.017 . 0 0 "[ . 1 . 2]" 1
293 1 36 VAL MG1 1 37 ALA H . . 5.160 4.238 4.118 4.323 . 0 0 "[ . 1 . 2]" 1
294 1 36 VAL MG1 1 48 ALA HA . . 6.530 5.234 5.031 5.350 . 0 0 "[ . 1 . 2]" 1
295 1 36 VAL MG1 1 48 ALA MB . . 5.350 3.154 2.926 3.254 . 0 0 "[ . 1 . 2]" 1
296 1 36 VAL MG2 1 37 ALA H . . 3.580 2.364 1.978 2.733 . 0 0 "[ . 1 . 2]" 1
297 1 37 ALA H 1 38 GLU H . . 4.480 4.229 4.164 4.298 . 0 0 "[ . 1 . 2]" 1
298 1 37 ALA HA 1 38 GLU H . . 2.400 2.253 2.241 2.293 . 0 0 "[ . 1 . 2]" 1
299 1 37 ALA HA 1 46 ILE HA . . 2.830 2.695 2.429 2.856 0.026 8 0 "[ . 1 . 2]" 1
300 1 37 ALA HA 1 47 LYS H . . 2.990 2.009 1.928 2.172 . 0 0 "[ . 1 . 2]" 1
301 1 37 ALA MB 1 38 GLU H . . 3.710 3.010 2.868 3.086 . 0 0 "[ . 1 . 2]" 1
302 1 37 ALA MB 1 46 ILE HA . . 3.680 2.085 1.960 2.478 . 0 0 "[ . 1 . 2]" 1
303 1 37 ALA MB 1 46 ILE MD . . 6.280 3.807 3.577 4.127 . 0 0 "[ . 1 . 2]" 1
304 1 37 ALA MB 1 46 ILE MG . . 6.440 2.974 2.550 3.256 . 0 0 "[ . 1 . 2]" 1
305 1 38 GLU H 1 38 GLU HB3 . . 3.610 3.308 3.140 3.466 . 0 0 "[ . 1 . 2]" 1
306 1 38 GLU H 1 38 GLU HG3 . . 5.100 4.225 3.853 4.584 . 0 0 "[ . 1 . 2]" 1
307 1 38 GLU H 1 45 ASN HB3 . . 4.140 4.101 3.807 4.152 0.012 2 0 "[ . 1 . 2]" 1
308 1 38 GLU H 1 46 ILE HA . . 4.410 3.860 3.587 4.103 . 0 0 "[ . 1 . 2]" 1
309 1 38 GLU HA 1 39 PRO HD3 . . 3.270 1.936 1.929 1.992 . 0 0 "[ . 1 . 2]" 1
310 1 38 GLU HB3 1 39 PRO HD3 . . 6.600 4.144 3.939 4.428 . 0 0 "[ . 1 . 2]" 1
311 1 39 PRO HA 1 40 THR H . . 3.360 2.729 2.160 3.400 0.040 12 0 "[ . 1 . 2]" 1
312 1 40 THR MG 1 44 GLY QA . . 5.240 3.103 2.619 3.524 . 0 0 "[ . 1 . 2]" 1
313 1 40 THR MG 1 45 ASN H . . 5.070 2.866 2.364 3.496 . 0 0 "[ . 1 . 2]" 1
314 1 40 THR MG 1 45 ASN HB3 . . 5.130 3.441 2.633 4.139 . 0 0 "[ . 1 . 2]" 1
315 1 40 THR MG 1 45 ASN QD . . 7.030 3.359 2.040 4.614 . 0 0 "[ . 1 . 2]" 1
316 1 44 GLY QA 1 45 ASN H . . 3.060 2.220 2.174 2.311 . 0 0 "[ . 1 . 2]" 1
317 1 45 ASN H 1 45 ASN HB3 . . 3.170 3.105 2.901 3.197 0.027 10 0 "[ . 1 . 2]" 1
318 1 45 ASN HB3 1 46 ILE H . . 3.640 3.640 3.572 3.691 0.051 10 0 "[ . 1 . 2]" 1
319 1 46 ILE H 1 46 ILE HB . . 2.680 2.362 2.279 2.434 . 0 0 "[ . 1 . 2]" 1
320 1 46 ILE H 1 46 ILE MD . . 4.760 2.625 1.934 3.916 . 0 0 "[ . 1 . 2]" 1
321 1 46 ILE H 1 46 ILE HG13 . . 4.290 2.881 2.355 3.253 . 0 0 "[ . 1 . 2]" 1
322 1 46 ILE H 1 46 ILE MG . . 4.450 3.712 3.675 3.737 . 0 0 "[ . 1 . 2]" 1
323 1 46 ILE HA 1 46 ILE MD . . 4.200 3.510 3.325 3.617 . 0 0 "[ . 1 . 2]" 1
324 1 46 ILE HA 1 46 ILE MG . . 3.490 2.453 2.412 2.494 . 0 0 "[ . 1 . 2]" 1
325 1 46 ILE HA 1 47 LYS H . . 2.400 2.179 2.175 2.183 . 0 0 "[ . 1 . 2]" 1
326 1 46 ILE HB 1 46 ILE MD . . 3.550 2.199 1.962 2.554 . 0 0 "[ . 1 . 2]" 1
327 1 46 ILE HB 1 50 ILE MD . . 5.600 2.296 1.969 2.661 . 0 0 "[ . 1 . 2]" 1
328 1 46 ILE MD 1 50 ILE MD . . 5.760 1.946 1.747 2.353 . 0 0 "[ . 1 . 2]" 1
329 1 46 ILE MG 1 47 LYS H . . 3.890 2.759 2.601 2.937 . 0 0 "[ . 1 . 2]" 1
330 1 46 ILE MG 1 47 LYS HA . . 6.310 3.940 3.841 4.061 . 0 0 "[ . 1 . 2]" 1
331 1 46 ILE MG 1 48 ALA H . . 3.490 1.894 1.851 1.930 . 0 0 "[ . 1 . 2]" 1
332 1 46 ILE MG 1 48 ALA MB . . 5.660 2.313 2.177 2.482 . 0 0 "[ . 1 . 2]" 1
333 1 46 ILE MG 1 50 ILE HG13 . . 3.860 2.811 2.784 2.876 . 0 0 "[ . 1 . 2]" 1
334 1 47 LYS H 1 47 LYS HB3 . . 3.890 3.641 3.621 3.663 . 0 0 "[ . 1 . 2]" 1
335 1 47 LYS H 1 47 LYS HG3 . . 2.490 2.470 2.281 2.501 0.011 3 0 "[ . 1 . 2]" 1
336 1 47 LYS H 1 48 ALA H . . 3.270 3.070 2.965 3.157 . 0 0 "[ . 1 . 2]" 1
337 1 47 LYS HA 1 47 LYS HB3 . . 2.650 2.326 2.310 2.341 . 0 0 "[ . 1 . 2]" 1
338 1 47 LYS HA 1 47 LYS HG3 . . 3.730 3.718 3.676 3.734 0.004 17 0 "[ . 1 . 2]" 1
339 1 47 LYS HA 1 48 ALA H . . 3.450 2.845 2.807 2.898 . 0 0 "[ . 1 . 2]" 1
340 1 48 ALA HA 1 49 GLU H . . 2.400 2.474 2.412 2.515 0.115 14 0 "[ . 1 . 2]" 1
341 1 48 ALA MB 1 49 GLU H . . 3.490 2.481 2.413 2.617 . 0 0 "[ . 1 . 2]" 1
342 1 49 GLU H 1 49 GLU HG3 . . 5.500 4.432 4.389 4.484 . 0 0 "[ . 1 . 2]" 1
343 1 49 GLU HA 1 49 GLU HG3 . . 3.080 2.519 2.408 2.712 . 0 0 "[ . 1 . 2]" 1
344 1 49 GLU HA 1 50 ILE H . . 2.400 2.205 2.202 2.213 . 0 0 "[ . 1 . 2]" 1
345 1 49 GLU HA 1 50 ILE HB . . 4.850 4.612 4.522 4.684 . 0 0 "[ . 1 . 2]" 1
346 1 50 ILE H 1 50 ILE HB . . 2.770 2.423 2.345 2.489 . 0 0 "[ . 1 . 2]" 1
347 1 50 ILE H 1 50 ILE MD . . 5.290 3.900 3.835 3.935 . 0 0 "[ . 1 . 2]" 1
348 1 50 ILE H 1 50 ILE HG13 . . 2.400 2.376 2.267 2.439 0.039 13 0 "[ . 1 . 2]" 1
349 1 50 ILE HA 1 50 ILE HG13 . . 3.670 3.370 3.323 3.444 . 0 0 "[ . 1 . 2]" 1
350 1 50 ILE HA 1 50 ILE MG . . 3.610 2.443 2.400 2.484 . 0 0 "[ . 1 . 2]" 1
351 1 50 ILE HA 1 51 ILE H . . 2.490 2.255 2.188 2.308 . 0 0 "[ . 1 . 2]" 1
352 1 50 ILE HB 1 50 ILE MD . . 3.710 2.585 2.544 2.645 . 0 0 "[ . 1 . 2]" 1
353 1 50 ILE MD 1 53 TYR QE . . 8.660 6.339 5.877 6.567 . 0 0 "[ . 1 . 2]" 1
354 1 50 ILE MG 1 51 ILE H . . 4.570 2.328 2.025 2.773 . 0 0 "[ . 1 . 2]" 1
355 1 50 ILE MG 1 52 GLU H . . 4.360 2.861 2.498 3.422 . 0 0 "[ . 1 . 2]" 1
356 1 50 ILE MG 1 52 GLU HA . . 6.530 3.176 2.900 3.650 . 0 0 "[ . 1 . 2]" 1
357 1 50 ILE MG 1 53 TYR QD . . 8.670 5.348 4.678 5.654 . 0 0 "[ . 1 . 2]" 1
358 1 50 ILE MG 1 53 TYR QE . . 8.130 5.555 5.010 5.863 . 0 0 "[ . 1 . 2]" 1
359 1 51 ILE H 1 51 ILE HB . . 2.770 2.253 2.129 2.469 . 0 0 "[ . 1 . 2]" 1
360 1 51 ILE H 1 51 ILE MD . . 4.730 2.444 2.040 3.808 . 0 0 "[ . 1 . 2]" 1
361 1 51 ILE H 1 51 ILE HG13 . . 4.820 3.891 3.112 4.068 . 0 0 "[ . 1 . 2]" 1
362 1 51 ILE H 1 52 GLU H . . 3.450 2.451 2.191 2.882 . 0 0 "[ . 1 . 2]" 1
363 1 51 ILE HA 1 51 ILE MD . . 3.490 2.806 2.332 2.894 . 0 0 "[ . 1 . 2]" 1
364 1 51 ILE HA 1 51 ILE MG . . 3.490 2.610 2.312 2.698 . 0 0 "[ . 1 . 2]" 1
365 1 51 ILE HB 1 52 GLU H . . 3.390 2.523 1.989 2.744 . 0 0 "[ . 1 . 2]" 1
366 1 51 ILE MG 1 52 GLU H . . 4.950 2.581 2.023 2.891 . 0 0 "[ . 1 . 2]" 1
367 1 51 ILE MG 1 52 GLU HB3 . . 4.700 3.383 2.491 3.685 . 0 0 "[ . 1 . 2]" 1
368 1 52 GLU HA 1 53 TYR H . . 2.830 2.810 2.751 2.856 0.026 2 0 "[ . 1 . 2]" 1
369 1 52 GLU HB3 1 53 TYR H . . 4.170 2.275 1.969 3.626 . 0 0 "[ . 1 . 2]" 1
370 1 53 TYR H 1 53 TYR HB3 . . 3.450 3.405 3.376 3.434 . 0 0 "[ . 1 . 2]" 1
371 1 53 TYR QD 1 54 VAL HB . . 7.640 6.322 5.923 6.665 . 0 0 "[ . 1 . 2]" 1
372 1 54 VAL H 1 54 VAL HB . . 3.170 2.970 2.795 3.177 0.007 4 0 "[ . 1 . 2]" 1
373 1 54 VAL H 1 54 VAL MG2 . . 3.770 1.801 1.764 1.845 . 0 0 "[ . 1 . 2]" 1
374 1 54 VAL HA 1 54 VAL HB . . 3.020 2.924 2.853 2.982 . 0 0 "[ . 1 . 2]" 1
375 1 54 VAL HA 1 54 VAL MG2 . . 3.710 2.790 2.632 2.941 . 0 0 "[ . 1 . 2]" 1
376 1 54 VAL HA 1 55 ASP H . . 2.590 2.553 2.388 2.643 0.053 4 0 "[ . 1 . 2]" 1
377 1 54 VAL HB 1 55 ASP H . . 3.890 2.876 2.468 3.255 . 0 0 "[ . 1 . 2]" 1
378 1 54 VAL MG1 1 55 ASP H . . 4.300 2.200 1.912 2.583 . 0 0 "[ . 1 . 2]" 1
379 1 54 VAL MG1 1 56 GLN H . . 5.720 2.861 2.245 4.019 . 0 0 "[ . 1 . 2]" 1
380 1 54 VAL MG2 1 55 ASP H . . 5.230 4.088 3.963 4.259 . 0 0 "[ . 1 . 2]" 1
381 1 55 ASP H 1 55 ASP HB3 . . 3.170 2.876 2.229 3.305 0.135 18 0 "[ . 1 . 2]" 1
382 1 55 ASP H 1 56 GLN H . . 4.540 2.233 1.916 2.964 . 0 0 "[ . 1 . 2]" 1
383 1 55 ASP HA 1 56 GLN H . . 3.390 3.485 3.421 3.621 0.231 18 0 "[ . 1 . 2]" 1
384 1 55 ASP HB3 1 56 GLN H . . 4.790 3.107 1.925 3.594 . 0 0 "[ . 1 . 2]" 1
385 1 55 ASP HB3 1 56 GLN HB3 . . 7.250 5.686 3.739 6.174 . 0 0 "[ . 1 . 2]" 1
386 1 56 GLN H 1 56 GLN HB3 . . 3.450 3.233 2.129 3.457 0.007 2 0 "[ . 1 . 2]" 1
387 1 56 GLN H 1 57 ILE H . . 4.140 4.171 3.940 4.259 0.119 8 0 "[ . 1 . 2]" 1
388 1 56 GLN HA 1 57 ILE H . . 2.560 2.298 2.256 2.419 . 0 0 "[ . 1 . 2]" 1
389 1 56 GLN HA 1 57 ILE MG . . 6.530 5.524 5.502 5.569 . 0 0 "[ . 1 . 2]" 1
390 1 56 GLN HB3 1 57 ILE H . . 5.500 4.232 4.077 4.690 . 0 0 "[ . 1 . 2]" 1
391 1 57 ILE H 1 57 ILE HB . . 2.900 2.570 2.503 2.651 . 0 0 "[ . 1 . 2]" 1
392 1 57 ILE H 1 57 ILE MD . . 5.040 3.306 2.442 3.623 . 0 0 "[ . 1 . 2]" 1
393 1 57 ILE H 1 57 ILE HG13 . . 3.670 1.982 1.836 3.448 . 0 0 "[ . 1 . 2]" 1
394 1 57 ILE HA 1 57 ILE HG13 . . 3.920 3.132 2.637 3.773 . 0 0 "[ . 1 . 2]" 1
395 1 57 ILE HA 1 58 GLU H . . 3.080 2.535 2.495 2.558 . 0 0 "[ . 1 . 2]" 1
396 1 57 ILE HB 1 58 GLU H . . 3.360 3.381 3.323 3.476 0.116 18 0 "[ . 1 . 2]" 1
397 1 57 ILE MG 1 58 GLU H . . 4.390 1.808 1.759 1.871 . 0 0 "[ . 1 . 2]" 1
398 1 58 GLU H 1 58 GLU HB3 . . 3.080 2.837 2.541 3.070 . 0 0 "[ . 1 . 2]" 1
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