NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
443188 |
2ke9   |
16139 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ke9
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 175
_Distance_constraint_stats_list.Viol_count 143
_Distance_constraint_stats_list.Viol_total 248.084
_Distance_constraint_stats_list.Viol_max 0.497
_Distance_constraint_stats_list.Viol_rms 0.0348
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0063
_Distance_constraint_stats_list.Viol_average_violations_only 0.1157
_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 18 SER 0.000 0.000 . 0 "[ . 1 .]"
1 19 LEU 0.577 0.108 6 0 "[ . 1 .]"
1 20 LYS 1.753 0.276 5 0 "[ . 1 .]"
1 21 VAL 0.065 0.053 3 0 "[ . 1 .]"
1 22 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 23 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 24 LEU 0.207 0.093 11 0 "[ . 1 .]"
1 25 LYS 1.079 0.283 5 0 "[ . 1 .]"
1 26 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 27 PHE 2.009 0.313 15 0 "[ . 1 .]"
1 28 TRP 0.000 0.000 . 0 "[ . 1 .]"
1 29 ASN 0.000 0.000 . 0 "[ . 1 .]"
1 30 LEU 1.835 0.497 4 0 "[ . 1 .]"
1 31 HIS 1.835 0.497 4 0 "[ . 1 .]"
1 33 PRO 0.423 0.253 4 0 "[ . 1 .]"
1 34 THR 0.423 0.253 4 0 "[ . 1 .]"
1 35 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 36 LEU 2.823 0.312 13 0 "[ . 1 .]"
1 37 ASN 0.590 0.312 13 0 "[ . 1 .]"
1 38 VAL 1.775 0.313 15 0 "[ . 1 .]"
1 39 ARG 0.451 0.262 6 0 "[ . 1 .]"
1 40 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 41 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 42 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 43 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 44 ILE 0.653 0.210 6 0 "[ . 1 .]"
1 45 THR 0.000 0.000 . 0 "[ . 1 .]"
1 46 VAL 1.847 0.276 5 0 "[ . 1 .]"
1 47 LEU 0.419 0.163 15 0 "[ . 1 .]"
1 48 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 49 GLN 0.182 0.065 15 0 "[ . 1 .]"
1 50 HIS 0.182 0.065 15 0 "[ . 1 .]"
1 52 ASP 1.543 0.460 4 0 "[ . 1 .]"
1 53 GLY 2.229 0.460 4 0 "[ . 1 .]"
1 54 ARG 0.188 0.131 12 0 "[ . 1 .]"
1 55 TRP 1.072 0.187 11 0 "[ . 1 .]"
1 56 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 57 GLY 0.648 0.266 5 0 "[ . 1 .]"
1 58 HIS 0.000 0.000 . 0 "[ . 1 .]"
1 59 ILE 1.254 0.262 6 0 "[ . 1 .]"
1 60 HIS 0.444 0.141 10 0 "[ . 1 .]"
1 61 GLU 0.444 0.141 10 0 "[ . 1 .]"
1 66 THR 0.000 0.000 . 0 "[ . 1 .]"
1 67 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 68 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 69 ILE 0.289 0.176 5 0 "[ . 1 .]"
1 70 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 71 TYR 1.142 0.221 4 0 "[ . 1 .]"
1 72 PHE 0.820 0.291 15 0 "[ . 1 .]"
1 74 PRO 1.571 0.302 14 0 "[ . 1 .]"
1 75 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 76 ILE 1.255 0.283 5 0 "[ . 1 .]"
1 77 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 78 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 79 VAL 0.205 0.076 13 0 "[ . 1 .]"
1 80 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 82 LYS 0.167 0.093 11 0 "[ . 1 .]"
1 83 ARG 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 18 SER HB3 1 19 LEU H 4.620 . 4.620 3.942 2.574 4.498 . 0 0 "[ . 1 .]" 1
2 1 19 LEU HA 1 19 LEU MD2 4.310 . 4.310 2.978 1.964 3.912 . 0 0 "[ . 1 .]" 1
3 1 19 LEU HA 1 20 LYS H 3.970 . 3.970 2.442 2.207 2.705 . 0 0 "[ . 1 .]" 1
4 1 19 LEU HB3 1 20 LYS H 3.760 . 3.760 2.901 1.875 3.849 0.089 1 0 "[ . 1 .]" 1
5 1 19 LEU HB3 1 46 VAL H 4.650 . 4.650 4.335 3.611 4.758 0.108 6 0 "[ . 1 .]" 1
6 1 19 LEU HB3 1 46 VAL MG2 4.160 . 4.160 2.698 1.811 4.221 0.061 2 0 "[ . 1 .]" 1
7 1 20 LYS H 1 46 VAL MG2 . . 3.910 3.909 3.113 4.186 0.276 5 0 "[ . 1 .]" 1
8 1 20 LYS HA 1 21 VAL H . . 3.440 2.151 2.104 2.192 . 0 0 "[ . 1 .]" 1
9 1 20 LYS HA 1 46 VAL H 4.340 . 4.340 2.850 2.328 3.254 . 0 0 "[ . 1 .]" 1
10 1 21 VAL H 1 21 VAL MG1 4.250 . 4.250 3.024 2.802 3.879 . 0 0 "[ . 1 .]" 1
11 1 21 VAL H 1 21 VAL MG2 . . 3.370 2.157 2.035 2.429 . 0 0 "[ . 1 .]" 1
12 1 21 VAL H 1 45 THR HA 4.890 . 4.890 3.850 3.509 4.289 . 0 0 "[ . 1 .]" 1
13 1 21 VAL HA 1 22 ARG H 3.550 . 3.550 2.290 2.196 2.444 . 0 0 "[ . 1 .]" 1
14 1 21 VAL MG1 1 79 VAL HA 3.840 . 3.840 3.070 2.035 3.852 0.012 10 0 "[ . 1 .]" 1
15 1 21 VAL MG2 1 44 ILE MD 4.190 . 4.190 2.531 1.958 4.161 . 0 0 "[ . 1 .]" 1
16 1 21 VAL MG2 1 44 ILE MG 3.920 . 3.920 3.180 2.916 3.973 0.053 3 0 "[ . 1 .]" 1
17 1 21 VAL MG2 1 46 VAL MG2 3.890 . 3.890 3.029 2.083 3.717 . 0 0 "[ . 1 .]" 1
18 1 22 ARG H 1 78 GLU H 4.330 . 4.330 2.949 2.678 3.340 . 0 0 "[ . 1 .]" 1
19 1 22 ARG H 1 79 VAL HA 4.860 . 4.860 3.272 2.711 3.852 . 0 0 "[ . 1 .]" 1
20 1 22 ARG HA 1 23 ALA H . . 3.920 2.157 2.117 2.219 . 0 0 "[ . 1 .]" 1
21 1 22 ARG HA 1 44 ILE H 4.270 . 4.270 3.426 3.039 3.967 . 0 0 "[ . 1 .]" 1
22 1 23 ALA H 1 43 VAL HA 4.470 . 4.470 3.366 3.103 3.786 . 0 0 "[ . 1 .]" 1
23 1 23 ALA H 1 44 ILE MD 5.190 . 5.190 3.872 2.835 4.948 . 0 0 "[ . 1 .]" 1
24 1 23 ALA MB 1 25 LYS H 3.610 . 3.610 2.996 2.690 3.368 . 0 0 "[ . 1 .]" 1
25 1 23 ALA MB 1 38 VAL MG1 3.070 . 3.070 2.485 2.041 2.810 . 0 0 "[ . 1 .]" 1
26 1 23 ALA MB 1 40 ALA HA 3.960 . 3.960 2.670 2.224 3.116 . 0 0 "[ . 1 .]" 1
27 1 23 ALA MB 1 41 GLY H 4.020 . 4.020 2.838 2.436 3.245 . 0 0 "[ . 1 .]" 1
28 1 23 ALA MB 1 42 ASP H . . 3.460 3.034 2.604 3.339 . 0 0 "[ . 1 .]" 1
29 1 23 ALA MB 1 44 ILE MD 4.190 . 4.190 2.491 1.927 3.143 . 0 0 "[ . 1 .]" 1
30 1 23 ALA MB 1 77 VAL MG1 3.800 . 3.800 2.521 2.079 2.916 . 0 0 "[ . 1 .]" 1
31 1 24 LEU H 1 24 LEU HB3 4.250 . 4.250 3.549 2.742 3.666 . 0 0 "[ . 1 .]" 1
32 1 24 LEU H 1 24 LEU MD2 4.140 . 4.140 2.563 1.760 4.064 0.040 11 0 "[ . 1 .]" 1
33 1 24 LEU H 1 25 LYS H 3.360 . 3.360 2.212 2.140 2.340 . 0 0 "[ . 1 .]" 1
34 1 24 LEU H 1 77 VAL HA 3.980 . 3.980 2.554 2.187 2.923 . 0 0 "[ . 1 .]" 1
35 1 24 LEU HA 1 24 LEU MD2 3.870 . 3.870 2.827 2.020 3.799 . 0 0 "[ . 1 .]" 1
36 1 24 LEU MD1 1 82 LYS HA 3.660 . 3.660 3.062 1.949 3.753 0.093 11 0 "[ . 1 .]" 1
37 1 24 LEU MD2 1 78 GLU H 4.320 . 4.320 3.018 2.075 4.319 . 0 0 "[ . 1 .]" 1
38 1 25 LYS H 1 40 ALA HA 4.280 . 4.280 3.907 3.333 4.230 . 0 0 "[ . 1 .]" 1
39 1 25 LYS H 1 40 ALA MB 4.490 . 4.490 3.862 3.490 4.098 . 0 0 "[ . 1 .]" 1
40 1 25 LYS H 1 76 ILE HB 4.250 . 4.250 3.135 2.805 3.470 . 0 0 "[ . 1 .]" 1
41 1 25 LYS H 1 76 ILE MD 4.200 . 4.200 4.249 4.057 4.483 0.283 5 0 "[ . 1 .]" 1
42 1 25 LYS HA 1 26 ASP H . . 3.210 2.304 2.214 2.450 . 0 0 "[ . 1 .]" 1
43 1 26 ASP H 1 27 PHE H 4.800 . 4.800 4.527 4.440 4.613 . 0 0 "[ . 1 .]" 1
44 1 26 ASP H 1 40 ALA H 4.600 . 4.600 4.125 3.370 4.452 . 0 0 "[ . 1 .]" 1
45 1 26 ASP H 1 40 ALA MB . . 4.060 2.838 2.512 3.459 . 0 0 "[ . 1 .]" 1
46 1 26 ASP HA 1 27 PHE H 3.280 . 3.280 2.186 2.096 2.324 . 0 0 "[ . 1 .]" 1
47 1 26 ASP HA 1 40 ALA H 3.830 . 3.830 3.009 2.846 3.345 . 0 0 "[ . 1 .]" 1
48 1 27 PHE H 1 38 VAL MG1 4.030 . 4.030 2.511 2.344 2.721 . 0 0 "[ . 1 .]" 1
49 1 27 PHE H 1 39 ARG HA 4.280 . 4.280 3.757 3.283 4.431 0.151 11 0 "[ . 1 .]" 1
50 1 27 PHE HB2 1 38 VAL HB 4.990 . 4.990 4.955 4.072 5.303 0.313 15 0 "[ . 1 .]" 1
51 1 27 PHE HB2 1 76 ILE MD 3.550 . 3.550 2.337 1.968 3.152 . 0 0 "[ . 1 .]" 1
52 1 27 PHE HB3 1 38 VAL HB 4.970 . 4.970 4.353 4.021 4.993 0.023 12 0 "[ . 1 .]" 1
53 1 27 PHE HB3 1 38 VAL MG1 4.500 . 4.500 2.163 1.786 3.048 0.014 15 0 "[ . 1 .]" 1
54 1 27 PHE HB3 1 76 ILE MD 4.180 . 4.180 3.652 3.106 4.353 0.173 12 0 "[ . 1 .]" 1
55 1 28 TRP HA 1 29 ASN H 4.140 . 4.140 2.431 2.096 3.493 . 0 0 "[ . 1 .]" 1
56 1 29 ASN HA 1 30 LEU H 4.130 . 4.130 2.555 2.131 3.563 . 0 0 "[ . 1 .]" 1
57 1 30 LEU HA 1 31 HIS H 3.650 . 3.650 2.798 2.129 3.528 . 0 0 "[ . 1 .]" 1
58 1 30 LEU HB3 1 31 HIS H 4.300 . 4.300 3.499 1.787 4.560 0.260 15 0 "[ . 1 .]" 1
59 1 30 LEU HG 1 31 HIS H 4.100 . 4.100 3.600 2.036 4.597 0.497 4 0 "[ . 1 .]" 1
60 1 33 PRO HD3 1 34 THR H 4.430 . 4.430 4.001 3.757 4.160 . 0 0 "[ . 1 .]" 1
61 1 33 PRO HG2 1 34 THR H 4.270 . 4.270 3.562 2.663 4.523 0.253 4 0 "[ . 1 .]" 1
62 1 34 THR H 1 34 THR MG . . 3.980 3.018 1.893 3.850 . 0 0 "[ . 1 .]" 1
63 1 34 THR H 1 35 ALA H 3.700 . 3.700 2.403 2.060 2.801 . 0 0 "[ . 1 .]" 1
64 1 34 THR MG 1 35 ALA H 5.070 . 5.070 3.860 2.694 4.437 . 0 0 "[ . 1 .]" 1
65 1 35 ALA HA 1 36 LEU H 3.400 . 3.400 2.228 2.089 2.348 . 0 0 "[ . 1 .]" 1
66 1 36 LEU H 1 36 LEU HB2 3.880 . 3.880 2.641 2.539 2.819 . 0 0 "[ . 1 .]" 1
67 1 36 LEU H 1 36 LEU HB3 3.820 . 3.820 2.487 2.384 2.554 . 0 0 "[ . 1 .]" 1
68 1 36 LEU HA 1 36 LEU MD1 4.260 . 4.260 2.468 2.071 3.573 . 0 0 "[ . 1 .]" 1
69 1 36 LEU HA 1 37 ASN H . . 3.620 2.208 2.095 2.313 . 0 0 "[ . 1 .]" 1
70 1 36 LEU HB3 1 37 ASN H 5.140 . 5.140 4.217 3.733 4.432 . 0 0 "[ . 1 .]" 1
71 1 36 LEU HB3 1 71 TYR H 4.500 . 4.500 4.453 3.372 4.721 0.221 4 0 "[ . 1 .]" 1
72 1 36 LEU HB3 1 72 PHE HB2 4.440 . 4.440 4.147 3.661 4.731 0.291 15 0 "[ . 1 .]" 1
73 1 36 LEU MD1 1 37 ASN H 4.330 . 4.330 3.451 2.386 4.642 0.312 13 0 "[ . 1 .]" 1
74 1 36 LEU MD1 1 59 ILE H 4.490 . 4.490 3.314 2.714 3.996 . 0 0 "[ . 1 .]" 1
75 1 36 LEU MD1 1 70 GLY H 4.410 . 4.410 2.525 2.095 3.207 . 0 0 "[ . 1 .]" 1
76 1 36 LEU MD2 1 44 ILE MD 4.120 . 4.120 2.447 1.860 3.756 . 0 0 "[ . 1 .]" 1
77 1 36 LEU MD2 1 57 GLY H 4.470 . 4.470 4.052 2.673 4.736 0.266 5 0 "[ . 1 .]" 1
78 1 37 ASN H 1 37 ASN HB2 . . 4.180 3.096 2.467 3.824 . 0 0 "[ . 1 .]" 1
79 1 37 ASN HA 1 38 VAL H 3.570 . 3.570 2.176 2.124 2.337 . 0 0 "[ . 1 .]" 1
80 1 38 VAL H 1 38 VAL HB 3.660 . 3.660 3.247 3.014 3.423 . 0 0 "[ . 1 .]" 1
81 1 38 VAL H 1 38 VAL MG1 3.790 . 3.790 2.377 2.004 2.555 . 0 0 "[ . 1 .]" 1
82 1 38 VAL HA 1 39 ARG H . . 3.700 2.216 2.124 2.291 . 0 0 "[ . 1 .]" 1
83 1 38 VAL HB 1 39 ARG H 4.400 . 4.400 4.031 3.961 4.095 . 0 0 "[ . 1 .]" 1
84 1 38 VAL HB 1 59 ILE MG 4.150 . 4.150 3.914 3.059 4.186 0.036 15 0 "[ . 1 .]" 1
85 1 38 VAL MG1 1 44 ILE MD 3.540 . 3.540 2.260 1.973 2.806 . 0 0 "[ . 1 .]" 1
86 1 38 VAL MG2 1 39 ARG H 3.490 . 3.490 2.260 2.006 2.464 . 0 0 "[ . 1 .]" 1
87 1 38 VAL MG2 1 42 ASP H 4.250 . 4.250 3.531 3.391 3.699 . 0 0 "[ . 1 .]" 1
88 1 38 VAL MG2 1 44 ILE MD 4.490 . 4.490 2.205 1.864 2.766 . 0 0 "[ . 1 .]" 1
89 1 39 ARG H 1 59 ILE MD 4.560 . 4.560 4.176 3.228 4.822 0.262 6 0 "[ . 1 .]" 1
90 1 39 ARG HA 1 40 ALA H 3.250 . 3.250 2.269 2.213 2.412 . 0 0 "[ . 1 .]" 1
91 1 40 ALA H 1 40 ALA MB . . 3.390 2.237 2.222 2.255 . 0 0 "[ . 1 .]" 1
92 1 40 ALA HA 1 41 GLY H 3.370 . 3.370 2.128 2.115 2.142 . 0 0 "[ . 1 .]" 1
93 1 40 ALA MB 1 41 GLY H 4.100 . 4.100 3.137 3.066 3.282 . 0 0 "[ . 1 .]" 1
94 1 41 GLY H 1 42 ASP H 3.870 . 3.870 2.432 2.184 2.551 . 0 0 "[ . 1 .]" 1
95 1 42 ASP HA 1 43 VAL H . . 3.090 2.411 2.304 2.595 . 0 0 "[ . 1 .]" 1
96 1 43 VAL H 1 43 VAL HB 4.030 . 4.030 3.620 2.741 3.813 . 0 0 "[ . 1 .]" 1
97 1 43 VAL H 1 43 VAL MG1 . . 3.940 2.992 2.498 3.879 . 0 0 "[ . 1 .]" 1
98 1 43 VAL HA 1 44 ILE H 3.780 . 3.780 2.138 2.076 2.198 . 0 0 "[ . 1 .]" 1
99 1 44 ILE H 1 44 ILE HB . . 4.010 2.620 2.504 2.762 . 0 0 "[ . 1 .]" 1
100 1 44 ILE H 1 44 ILE MD 4.820 . 4.820 3.239 1.826 3.934 . 0 0 "[ . 1 .]" 1
101 1 44 ILE HA 1 45 THR H . . 4.080 2.194 2.141 2.276 . 0 0 "[ . 1 .]" 1
102 1 44 ILE MD 1 44 ILE MG 3.270 . 3.270 2.322 1.965 3.169 . 0 0 "[ . 1 .]" 1
103 1 44 ILE MD 1 59 ILE MD 4.230 . 4.230 3.374 2.751 4.018 . 0 0 "[ . 1 .]" 1
104 1 44 ILE MD 1 77 VAL MG1 4.210 . 4.210 2.123 1.966 2.413 . 0 0 "[ . 1 .]" 1
105 1 44 ILE MD 1 77 VAL MG2 4.480 . 4.480 3.736 3.090 4.355 . 0 0 "[ . 1 .]" 1
106 1 44 ILE MG 1 45 THR H 3.940 . 3.940 2.595 2.326 2.901 . 0 0 "[ . 1 .]" 1
107 1 44 ILE MG 1 57 GLY HA2 4.180 . 4.180 3.463 2.894 3.818 . 0 0 "[ . 1 .]" 1
108 1 44 ILE MG 1 58 HIS H 4.070 . 4.070 2.795 2.504 3.126 . 0 0 "[ . 1 .]" 1
109 1 44 ILE MG 1 59 ILE MD 3.660 . 3.660 3.031 2.058 3.827 0.167 5 0 "[ . 1 .]" 1
110 1 44 ILE MG 1 59 ILE MG 4.310 . 4.310 4.107 3.467 4.520 0.210 6 0 "[ . 1 .]" 1
111 1 45 THR H 1 45 THR HB 3.950 . 3.950 2.606 2.518 2.719 . 0 0 "[ . 1 .]" 1
112 1 45 THR H 1 45 THR MG 4.500 . 4.500 3.800 3.774 3.846 . 0 0 "[ . 1 .]" 1
113 1 45 THR HA 1 46 VAL H 3.420 . 3.420 2.141 2.099 2.171 . 0 0 "[ . 1 .]" 1
114 1 45 THR HB 1 58 HIS H 4.350 . 4.350 3.487 2.721 3.901 . 0 0 "[ . 1 .]" 1
115 1 45 THR MG 1 46 VAL H . . 3.470 3.061 2.822 3.160 . 0 0 "[ . 1 .]" 1
116 1 46 VAL H 1 46 VAL HB . . 4.240 3.580 2.666 3.761 . 0 0 "[ . 1 .]" 1
117 1 46 VAL H 1 46 VAL MG2 4.360 . 4.360 2.029 1.961 2.172 . 0 0 "[ . 1 .]" 1
118 1 46 VAL HA 1 47 LEU H 4.040 . 4.040 2.226 2.115 2.291 . 0 0 "[ . 1 .]" 1
119 1 46 VAL MG2 1 47 LEU H 4.360 . 4.360 3.800 3.536 4.101 . 0 0 "[ . 1 .]" 1
120 1 47 LEU H 1 47 LEU HB3 4.110 . 4.110 3.149 2.454 3.649 . 0 0 "[ . 1 .]" 1
121 1 47 LEU H 1 47 LEU MD1 4.200 . 4.200 3.274 1.758 4.271 0.071 11 0 "[ . 1 .]" 1
122 1 47 LEU HA 1 47 LEU MD1 3.970 . 3.970 3.295 2.087 4.133 0.163 15 0 "[ . 1 .]" 1
123 1 48 GLU HA 1 49 GLN H . . 3.590 2.230 2.112 2.464 . 0 0 "[ . 1 .]" 1
124 1 49 GLN HA 1 50 HIS H . . 3.440 2.558 2.116 3.505 0.065 15 0 "[ . 1 .]" 1
125 1 52 ASP H 1 53 GLY H 4.120 . 4.120 3.667 2.133 4.580 0.460 4 0 "[ . 1 .]" 1
126 1 52 ASP HA 1 53 GLY H 4.420 . 4.420 2.512 2.044 3.547 . 0 0 "[ . 1 .]" 1
127 1 53 GLY H 1 54 ARG H 4.410 . 4.410 3.939 2.319 4.541 0.131 12 0 "[ . 1 .]" 1
128 1 53 GLY H 1 74 PRO HD2 4.810 . 4.810 4.446 3.796 5.112 0.302 14 0 "[ . 1 .]" 1
129 1 53 GLY HA2 1 54 ARG H 4.500 . 4.500 3.050 2.156 3.548 . 0 0 "[ . 1 .]" 1
130 1 54 ARG HA 1 55 TRP H . . 3.630 2.186 2.112 2.349 . 0 0 "[ . 1 .]" 1
131 1 55 TRP H 1 55 TRP HB2 4.310 . 4.310 3.488 2.286 3.908 . 0 0 "[ . 1 .]" 1
132 1 55 TRP H 1 55 TRP HB3 4.110 . 4.110 3.297 2.972 3.590 . 0 0 "[ . 1 .]" 1
133 1 55 TRP H 1 72 PHE H 4.250 . 4.250 3.034 2.577 3.525 . 0 0 "[ . 1 .]" 1
134 1 55 TRP H 1 74 PRO HD2 4.370 . 4.370 4.365 3.743 4.557 0.187 11 0 "[ . 1 .]" 1
135 1 55 TRP HA 1 56 LYS H 4.120 . 4.120 2.440 2.237 2.615 . 0 0 "[ . 1 .]" 1
136 1 55 TRP HB2 1 56 LYS H 4.230 . 4.230 2.543 2.015 3.920 . 0 0 "[ . 1 .]" 1
137 1 55 TRP HB3 1 56 LYS H 4.840 . 4.840 3.337 2.107 3.702 . 0 0 "[ . 1 .]" 1
138 1 56 LYS HA 1 57 GLY H 3.980 . 3.980 2.175 2.109 2.228 . 0 0 "[ . 1 .]" 1
139 1 57 GLY H 1 70 GLY H 4.140 . 4.140 2.848 2.656 3.123 . 0 0 "[ . 1 .]" 1
140 1 57 GLY H 1 71 TYR HA 5.060 . 5.060 3.513 3.136 4.021 . 0 0 "[ . 1 .]" 1
141 1 57 GLY HA2 1 58 HIS H 4.100 . 4.100 2.404 2.221 2.504 . 0 0 "[ . 1 .]" 1
142 1 58 HIS H 1 58 HIS HB2 4.300 . 4.300 2.902 2.465 3.776 . 0 0 "[ . 1 .]" 1
143 1 58 HIS HA 1 59 ILE H . . 4.090 2.155 2.095 2.213 . 0 0 "[ . 1 .]" 1
144 1 59 ILE H 1 59 ILE HB 3.570 . 3.570 2.784 2.439 3.243 . 0 0 "[ . 1 .]" 1
145 1 59 ILE H 1 59 ILE MG 4.060 . 4.060 2.917 2.026 3.859 . 0 0 "[ . 1 .]" 1
146 1 59 ILE H 1 69 ILE HA 4.840 . 4.840 3.998 3.072 5.016 0.176 5 0 "[ . 1 .]" 1
147 1 59 ILE HA 1 60 HIS H 4.100 . 4.100 2.239 2.096 2.339 . 0 0 "[ . 1 .]" 1
148 1 59 ILE HB 1 59 ILE MD 3.540 . 3.540 2.586 2.384 3.239 . 0 0 "[ . 1 .]" 1
149 1 60 HIS HB2 1 61 GLU H 4.450 . 4.450 3.919 1.959 4.591 0.141 10 0 "[ . 1 .]" 1
150 1 66 THR HA 1 67 ASP H 4.200 . 4.200 2.237 2.150 2.354 . 0 0 "[ . 1 .]" 1
151 1 68 ARG HA 1 69 ILE H 3.670 . 3.670 2.752 2.075 3.547 . 0 0 "[ . 1 .]" 1
152 1 69 ILE H 1 69 ILE HB . . 3.420 2.823 2.471 3.447 0.027 2 0 "[ . 1 .]" 1
153 1 69 ILE HA 1 70 GLY H 3.240 . 3.240 2.178 2.117 2.338 . 0 0 "[ . 1 .]" 1
154 1 69 ILE MG 1 70 GLY H 4.260 . 4.260 3.210 2.297 4.156 . 0 0 "[ . 1 .]" 1
155 1 71 TYR H 1 71 TYR HB2 3.970 . 3.970 3.453 2.481 3.739 . 0 0 "[ . 1 .]" 1
156 1 71 TYR HA 1 72 PHE H . . 3.450 2.215 2.145 2.301 . 0 0 "[ . 1 .]" 1
157 1 71 TYR HB2 1 72 PHE H 3.940 . 3.940 3.100 2.680 4.081 0.141 1 0 "[ . 1 .]" 1
158 1 72 PHE HB2 1 76 ILE MD 4.620 . 4.620 2.556 2.170 3.103 . 0 0 "[ . 1 .]" 1
159 1 74 PRO HA 1 77 VAL MG2 4.070 . 4.070 1.974 1.850 2.130 . 0 0 "[ . 1 .]" 1
160 1 75 GLY H 1 76 ILE H 4.720 . 4.720 2.649 2.190 2.798 . 0 0 "[ . 1 .]" 1
161 1 75 GLY HA2 1 76 ILE H 4.850 . 4.850 3.467 3.438 3.495 . 0 0 "[ . 1 .]" 1
162 1 76 ILE H 1 76 ILE MG . . 4.140 2.602 2.472 2.781 . 0 0 "[ . 1 .]" 1
163 1 76 ILE H 1 77 VAL H 4.060 . 4.060 2.338 2.056 2.439 . 0 0 "[ . 1 .]" 1
164 1 76 ILE HA 1 77 VAL H 4.150 . 4.150 3.246 3.195 3.321 . 0 0 "[ . 1 .]" 1
165 1 76 ILE HB 1 76 ILE MD 3.620 . 3.620 2.397 2.334 2.428 . 0 0 "[ . 1 .]" 1
166 1 77 VAL H 1 77 VAL MG1 4.000 . 4.000 2.947 2.835 3.066 . 0 0 "[ . 1 .]" 1
167 1 77 VAL H 1 77 VAL MG2 . . 3.720 2.226 2.054 2.312 . 0 0 "[ . 1 .]" 1
168 1 77 VAL HA 1 78 GLU H 4.380 . 4.380 2.312 2.201 2.469 . 0 0 "[ . 1 .]" 1
169 1 77 VAL HB 1 78 GLU H . . 4.010 2.489 2.207 2.751 . 0 0 "[ . 1 .]" 1
170 1 77 VAL MG2 1 78 GLU H 4.390 . 4.390 3.496 3.171 3.710 . 0 0 "[ . 1 .]" 1
171 1 78 GLU HA 1 79 VAL H 3.250 . 3.250 2.316 2.127 2.460 . 0 0 "[ . 1 .]" 1
172 1 79 VAL H 1 79 VAL HB . . 3.590 2.993 2.559 3.666 0.076 13 0 "[ . 1 .]" 1
173 1 79 VAL HA 1 79 VAL MG1 3.730 . 3.730 2.756 2.284 3.236 . 0 0 "[ . 1 .]" 1
174 1 80 VAL MG1 1 80 VAL MG2 2.400 . 2.400 2.088 2.078 2.096 . 0 0 "[ . 1 .]" 1
175 1 82 LYS HA 1 83 ARG H 4.290 . 4.290 2.482 2.101 3.494 . 0 0 "[ . 1 .]" 1
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