NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
394956 |
1rkl   |
6056 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1rkl
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 165
_Distance_constraint_stats_list.Viol_count 1263
_Distance_constraint_stats_list.Viol_total 5931.210
_Distance_constraint_stats_list.Viol_max 1.296
_Distance_constraint_stats_list.Viol_rms 0.2082
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0899
_Distance_constraint_stats_list.Viol_average_violations_only 0.2348
_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 6 GLN 1.137 0.129 10 0 "[ . 1 . 2]"
1 7 LEU 5.314 0.150 17 0 "[ . 1 . 2]"
1 8 ASN 4.362 0.150 17 0 "[ . 1 . 2]"
1 9 SER 1.081 0.089 9 0 "[ . 1 . 2]"
1 10 LEU 5.713 0.237 17 0 "[ . 1 . 2]"
1 11 ALA 6.531 0.478 8 0 "[ . 1 . 2]"
1 12 ILE 13.194 0.328 12 0 "[ . 1 . 2]"
1 13 THR 33.080 1.296 12 20 [******-****+********]
1 14 PHE 55.989 1.296 12 20 [******-****+********]
1 15 GLY 1.880 0.135 1 0 "[ . 1 . 2]"
1 16 ILE 25.705 0.569 14 18 "[- ********** +******]"
1 17 VAL 13.886 0.285 15 0 "[ . 1 . 2]"
1 18 MET 8.637 0.447 8 0 "[ . 1 . 2]"
1 19 MET 19.827 0.311 13 0 "[ . 1 . 2]"
1 20 THR 15.475 0.238 14 0 "[ . 1 . 2]"
1 21 LEU 34.271 1.043 9 16 "[** *****+** *** -* *]"
1 22 ILE 44.774 0.957 16 20 [**********-****+****]
1 23 VAL 46.284 0.957 16 20 [**********-****+****]
1 24 ILE 20.390 0.336 7 0 "[ . 1 . 2]"
1 25 TYR 74.747 1.290 11 20 [**********+*****-***]
1 26 HIS 5.523 0.178 5 0 "[ . 1 . 2]"
1 27 ALA 17.611 0.662 20 20 [***********-*******+]
1 28 VAL 65.739 1.290 11 20 [**********+-********]
1 29 ASP 1.163 0.133 16 0 "[ . 1 . 2]"
1 30 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 THR 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 6 GLN HA 1 8 ASN HB2 3.640 . 3.640 3.695 3.603 3.769 0.129 10 0 "[ . 1 . 2]" 1
2 1 7 LEU H 1 7 LEU HA 2.710 . 2.710 2.717 2.562 2.787 0.077 17 0 "[ . 1 . 2]" 1
3 1 7 LEU H 1 7 LEU MD2 3.210 . 3.210 2.423 2.002 2.728 . 0 0 "[ . 1 . 2]" 1
4 1 7 LEU H 1 7 LEU HG 4.600 2.800 4.600 3.626 3.481 3.713 . 0 0 "[ . 1 . 2]" 1
5 1 7 LEU HA 1 7 LEU MD1 2.400 . 2.400 2.467 2.443 2.493 0.093 18 0 "[ . 1 . 2]" 1
6 1 7 LEU HA 1 7 LEU HG 3.670 . 3.670 3.720 3.684 3.750 0.080 2 0 "[ . 1 . 2]" 1
7 1 7 LEU HA 1 8 ASN H 3.390 . 3.390 3.417 3.348 3.475 0.085 8 0 "[ . 1 . 2]" 1
8 1 7 LEU HG 1 8 ASN H 5.500 3.700 5.500 5.598 5.555 5.650 0.150 17 0 "[ . 1 . 2]" 1
9 1 8 ASN H 1 8 ASN HA 2.650 . 2.650 2.681 2.646 2.711 0.061 20 0 "[ . 1 . 2]" 1
10 1 8 ASN HA 1 8 ASN HB2 2.930 . 2.930 2.636 2.587 2.676 . 0 0 "[ . 1 . 2]" 1
11 1 8 ASN HB2 1 11 ALA H 5.500 3.700 5.500 5.276 5.160 5.461 . 0 0 "[ . 1 . 2]" 1
12 1 9 SER HA 1 10 LEU H 3.480 . 3.480 3.533 3.471 3.569 0.089 9 0 "[ . 1 . 2]" 1
13 1 9 SER HA 1 12 ILE HB 4.260 2.460 4.260 3.690 3.454 4.028 . 0 0 "[ . 1 . 2]" 1
14 1 9 SER HA 1 13 THR H 4.510 2.710 4.510 4.131 4.037 4.252 . 0 0 "[ . 1 . 2]" 1
15 1 10 LEU H 1 10 LEU HA 2.740 . 2.740 2.760 2.734 2.785 0.045 18 0 "[ . 1 . 2]" 1
16 1 10 LEU H 1 10 LEU HB2 3.050 . 3.050 2.712 2.536 2.823 . 0 0 "[ . 1 . 2]" 1
17 1 10 LEU H 1 10 LEU MD2 3.270 . 3.270 3.388 3.346 3.449 0.179 20 0 "[ . 1 . 2]" 1
18 1 10 LEU HA 1 10 LEU HB2 2.650 . 2.650 2.156 2.087 2.243 . 0 0 "[ . 1 . 2]" 1
19 1 10 LEU HA 1 13 THR H 3.670 . 3.670 3.349 3.212 3.488 . 0 0 "[ . 1 . 2]" 1
20 1 10 LEU HA 1 13 THR HB 4.260 2.460 4.260 3.094 2.911 3.193 . 0 0 "[ . 1 . 2]" 1
21 1 10 LEU HA 1 14 PHE H 3.640 . 3.640 3.142 2.967 3.230 . 0 0 "[ . 1 . 2]" 1
22 1 10 LEU HB2 1 10 LEU MD2 3.610 . 3.610 2.946 2.864 3.008 . 0 0 "[ . 1 . 2]" 1
23 1 10 LEU HB2 1 13 THR MG 4.070 2.270 4.070 2.965 2.850 3.142 . 0 0 "[ . 1 . 2]" 1
24 1 10 LEU MD2 1 14 PHE QD 5.280 3.480 5.280 3.387 3.243 3.467 0.237 17 0 "[ . 1 . 2]" 1
25 1 10 LEU MD2 1 14 PHE HE1 5.500 3.700 5.500 3.879 3.732 4.055 . 0 0 "[ . 1 . 2]" 1
26 1 11 ALA H 1 11 ALA HA 2.930 . 2.930 2.723 2.680 2.785 . 0 0 "[ . 1 . 2]" 1
27 1 11 ALA MB 1 12 ILE HB 3.950 2.150 3.950 3.930 3.876 4.013 0.063 8 0 "[ . 1 . 2]" 1
28 1 11 ALA MB 1 14 PHE QD 4.420 2.620 4.420 3.716 3.640 3.773 . 0 0 "[ . 1 . 2]" 1
29 1 11 ALA MB 1 14 PHE HE1 5.500 3.700 5.500 3.381 3.222 3.499 0.478 8 0 "[ . 1 . 2]" 1
30 1 12 ILE H 1 12 ILE HA 2.710 . 2.710 2.890 2.822 2.909 0.199 12 0 "[ . 1 . 2]" 1
31 1 12 ILE H 1 12 ILE HB 2.900 . 2.900 2.332 2.207 2.550 . 0 0 "[ . 1 . 2]" 1
32 1 12 ILE H 1 13 THR H 3.790 . 3.790 2.542 2.196 2.694 . 0 0 "[ . 1 . 2]" 1
33 1 12 ILE H 1 14 PHE H 4.940 3.140 4.940 4.510 4.227 4.723 . 0 0 "[ . 1 . 2]" 1
34 1 12 ILE H 1 14 PHE QD 5.500 3.700 5.500 4.139 3.755 4.321 . 0 0 "[ . 1 . 2]" 1
35 1 12 ILE HA 1 12 ILE HB 2.930 . 2.930 2.699 2.528 2.845 . 0 0 "[ . 1 . 2]" 1
36 1 12 ILE HA 1 12 ILE MD 4.380 2.580 4.380 2.826 2.315 3.245 0.265 8 0 "[ . 1 . 2]" 1
37 1 12 ILE HA 1 14 PHE QD 5.500 3.700 5.500 5.089 4.916 5.172 . 0 0 "[ . 1 . 2]" 1
38 1 12 ILE HA 1 16 ILE H 3.300 . 3.300 3.570 3.373 3.628 0.328 12 0 "[ . 1 . 2]" 1
39 1 12 ILE HB 1 12 ILE MD 3.980 2.180 3.980 2.622 2.255 3.351 . 0 0 "[ . 1 . 2]" 1
40 1 12 ILE HB 1 13 THR H 3.170 . 3.170 3.327 3.171 3.474 0.304 10 0 "[ . 1 . 2]" 1
41 1 12 ILE MD 1 13 THR H 5.500 3.700 5.500 4.910 4.613 5.054 . 0 0 "[ . 1 . 2]" 1
42 1 12 ILE MG 1 13 THR HB 4.970 3.170 4.970 3.400 3.279 3.640 . 0 0 "[ . 1 . 2]" 1
43 1 13 THR H 1 13 THR HA 2.650 . 2.650 2.653 2.606 2.667 0.017 14 0 "[ . 1 . 2]" 1
44 1 13 THR H 1 13 THR HB 3.020 . 3.020 1.824 1.722 1.947 . 0 0 "[ . 1 . 2]" 1
45 1 13 THR H 1 13 THR MG 3.300 . 3.300 3.139 3.098 3.180 . 0 0 "[ . 1 . 2]" 1
46 1 13 THR H 1 14 PHE H 3.330 . 3.330 3.327 3.236 3.363 0.033 19 0 "[ . 1 . 2]" 1
47 1 13 THR H 1 15 GLY H 5.500 3.700 5.500 4.024 3.717 4.155 . 0 0 "[ . 1 . 2]" 1
48 1 13 THR HB 1 13 THR MG 2.400 . 2.400 2.023 1.999 2.072 . 0 0 "[ . 1 . 2]" 1
49 1 13 THR HB 1 14 PHE H 3.110 . 3.110 3.355 3.325 3.405 0.295 1 0 "[ . 1 . 2]" 1
50 1 13 THR MG 1 14 PHE H 5.500 3.700 5.500 2.466 2.404 2.553 1.296 12 20 [******-****+********] 1
51 1 14 PHE H 1 14 PHE QD 5.500 3.700 5.500 3.465 3.439 3.516 0.261 7 0 "[ . 1 . 2]" 1
52 1 14 PHE H 1 15 GLY H 3.830 2.030 3.830 2.992 2.932 3.058 . 0 0 "[ . 1 . 2]" 1
53 1 14 PHE HA 1 14 PHE QD 3.580 . 3.580 3.524 3.484 3.562 . 0 0 "[ . 1 . 2]" 1
54 1 14 PHE HA 1 17 VAL H 3.420 . 3.420 3.677 3.653 3.705 0.285 15 0 "[ . 1 . 2]" 1
55 1 14 PHE HA 1 17 VAL HB 4.070 2.270 4.070 3.332 3.208 3.496 . 0 0 "[ . 1 . 2]" 1
56 1 14 PHE QD 1 18 MET H 5.500 3.700 5.500 4.960 4.873 5.063 . 0 0 "[ . 1 . 2]" 1
57 1 14 PHE HE1 1 18 MET H 5.500 3.700 5.500 5.906 5.865 5.947 0.447 8 0 "[ . 1 . 2]" 1
58 1 15 GLY QA 1 17 VAL H 5.940 4.140 5.940 4.046 4.005 4.084 0.135 1 0 "[ . 1 . 2]" 1
59 1 16 ILE H 1 16 ILE HA 2.830 . 2.830 2.412 2.366 2.660 . 0 0 "[ . 1 . 2]" 1
60 1 16 ILE H 1 16 ILE HB 2.650 . 2.650 3.058 1.758 3.219 0.569 14 18 "[- ********** +******]" 1
61 1 16 ILE H 1 16 ILE MD 3.520 . 3.520 1.837 1.642 3.341 0.078 10 0 "[ . 1 . 2]" 1
62 1 16 ILE H 1 16 ILE MG 3.080 . 3.080 2.952 2.632 3.020 . 0 0 "[ . 1 . 2]" 1
63 1 16 ILE HA 1 16 ILE HB 2.400 . 2.400 2.419 2.402 2.453 0.053 13 0 "[ . 1 . 2]" 1
64 1 16 ILE HA 1 16 ILE MD 2.990 . 2.990 3.214 2.521 3.305 0.315 14 0 "[ . 1 . 2]" 1
65 1 16 ILE HA 1 16 ILE MG 2.740 . 2.740 2.175 2.043 2.928 0.188 2 0 "[ . 1 . 2]" 1
66 1 16 ILE HA 1 19 MET H 3.210 . 3.210 3.380 3.341 3.417 0.207 19 0 "[ . 1 . 2]" 1
67 1 17 VAL H 1 17 VAL HB 3.140 . 3.140 3.125 3.051 3.166 0.026 3 0 "[ . 1 . 2]" 1
68 1 17 VAL H 1 17 VAL MG1 3.330 . 3.330 3.282 3.268 3.301 . 0 0 "[ . 1 . 2]" 1
69 1 17 VAL H 1 17 VAL MG2 3.050 . 3.050 1.881 1.845 1.917 . 0 0 "[ . 1 . 2]" 1
70 1 17 VAL HA 1 17 VAL HB 3.020 . 3.020 2.875 2.851 2.907 . 0 0 "[ . 1 . 2]" 1
71 1 17 VAL HA 1 17 VAL MG1 2.400 . 2.400 2.077 2.041 2.124 . 0 0 "[ . 1 . 2]" 1
72 1 17 VAL HA 1 17 VAL MG2 2.430 . 2.430 2.623 2.601 2.650 0.220 19 0 "[ . 1 . 2]" 1
73 1 17 VAL HA 1 20 THR H 3.480 . 3.480 3.600 3.545 3.657 0.177 19 0 "[ . 1 . 2]" 1
74 1 17 VAL HA 1 21 LEU H 4.380 2.580 4.380 4.386 4.189 4.440 0.060 20 0 "[ . 1 . 2]" 1
75 1 18 MET H 1 18 MET HA 2.800 . 2.800 2.720 2.683 2.754 . 0 0 "[ . 1 . 2]" 1
76 1 18 MET HA 1 21 LEU HG 5.500 3.700 5.500 5.397 5.225 5.695 0.195 3 0 "[ . 1 . 2]" 1
77 1 18 MET HA 1 22 ILE MG 4.720 2.920 4.720 4.137 4.039 4.228 . 0 0 "[ . 1 . 2]" 1
78 1 19 MET H 1 19 MET HA 2.400 . 2.400 2.635 2.612 2.671 0.271 5 0 "[ . 1 . 2]" 1
79 1 19 MET H 1 20 THR H 3.240 . 3.240 2.917 2.756 3.036 . 0 0 "[ . 1 . 2]" 1
80 1 19 MET H 1 21 LEU H 5.500 3.700 5.500 4.621 4.397 4.883 . 0 0 "[ . 1 . 2]" 1
81 1 19 MET HA 1 20 THR H 3.270 . 3.270 3.398 3.365 3.426 0.156 13 0 "[ . 1 . 2]" 1
82 1 19 MET HA 1 22 ILE H 3.360 . 3.360 3.377 3.235 3.494 0.134 16 0 "[ . 1 . 2]" 1
83 1 19 MET HA 1 22 ILE MD 5.500 3.700 5.500 5.310 5.281 5.339 . 0 0 "[ . 1 . 2]" 1
84 1 19 MET HA 1 22 ILE MG 4.110 2.310 4.110 2.033 1.999 2.070 0.311 13 0 "[ . 1 . 2]" 1
85 1 19 MET HA 1 23 VAL H 3.860 2.060 3.860 4.011 3.941 4.068 0.208 5 0 "[ . 1 . 2]" 1
86 1 20 THR H 1 20 THR HA 2.930 . 2.930 2.831 2.809 2.846 . 0 0 "[ . 1 . 2]" 1
87 1 20 THR H 1 20 THR HB 3.270 . 3.270 3.420 3.396 3.464 0.194 13 0 "[ . 1 . 2]" 1
88 1 20 THR H 1 20 THR MG 3.670 . 3.670 3.158 3.061 3.221 . 0 0 "[ . 1 . 2]" 1
89 1 20 THR HA 1 20 THR MG 2.400 . 2.400 2.279 2.234 2.307 . 0 0 "[ . 1 . 2]" 1
90 1 20 THR HA 1 23 VAL H 3.610 . 3.610 3.791 3.739 3.826 0.216 6 0 "[ . 1 . 2]" 1
91 1 20 THR HA 1 24 ILE MD 4.720 2.920 4.720 3.821 3.743 3.950 . 0 0 "[ . 1 . 2]" 1
92 1 20 THR HB 1 21 LEU H 3.020 . 3.020 3.215 3.166 3.258 0.238 14 0 "[ . 1 . 2]" 1
93 1 21 LEU H 1 21 LEU HG 3.830 2.030 3.830 3.645 3.241 3.936 0.106 19 0 "[ . 1 . 2]" 1
94 1 21 LEU HA 1 21 LEU QD 2.400 . 2.400 2.435 2.376 2.575 0.175 3 0 "[ . 1 . 2]" 1
95 1 21 LEU HA 1 21 LEU HG 2.590 . 2.590 2.605 2.435 2.670 0.080 5 0 "[ . 1 . 2]" 1
96 1 21 LEU HA 1 23 VAL H 4.630 2.830 4.630 4.655 4.609 4.705 0.075 3 0 "[ . 1 . 2]" 1
97 1 21 LEU HA 1 24 ILE H 3.700 . 3.700 3.470 3.399 3.595 . 0 0 "[ . 1 . 2]" 1
98 1 21 LEU HA 1 24 ILE HB 4.320 2.520 4.320 2.972 2.878 3.093 . 0 0 "[ . 1 . 2]" 1
99 1 21 LEU HA 1 25 TYR H 3.950 2.150 3.950 3.681 3.485 3.901 . 0 0 "[ . 1 . 2]" 1
100 1 21 LEU QD 1 25 TYR QD 5.500 3.700 5.500 3.248 2.820 4.711 0.880 15 16 "[** ******-* **+ ** *]" 1
101 1 21 LEU QD 1 25 TYR HE1 5.500 3.700 5.500 3.142 2.657 4.522 1.043 9 16 "[** *****+** *** -* *]" 1
102 1 21 LEU HG 1 25 TYR QD 5.500 3.700 5.500 5.366 4.926 5.493 . 0 0 "[ . 1 . 2]" 1
103 1 22 ILE H 1 22 ILE HB 2.960 . 2.960 2.413 2.353 2.495 . 0 0 "[ . 1 . 2]" 1
104 1 22 ILE H 1 22 ILE MG 2.830 . 2.830 1.855 1.799 1.909 . 0 0 "[ . 1 . 2]" 1
105 1 22 ILE H 1 24 ILE H 3.920 2.120 3.920 3.939 3.866 3.989 0.069 18 0 "[ . 1 . 2]" 1
106 1 22 ILE HA 1 22 ILE MD 2.710 . 2.710 2.600 2.578 2.621 . 0 0 "[ . 1 . 2]" 1
107 1 22 ILE HA 1 22 ILE MG 2.460 . 2.460 2.879 2.851 2.899 0.439 16 0 "[ . 1 . 2]" 1
108 1 22 ILE HA 1 25 TYR H 3.830 2.030 3.830 3.569 3.464 3.750 . 0 0 "[ . 1 . 2]" 1
109 1 22 ILE HB 1 23 VAL H 3.390 . 3.390 3.979 3.960 4.004 0.614 17 20 [**********-*****+***] 1
110 1 22 ILE MG 1 23 VAL H 5.500 3.700 5.500 2.801 2.743 2.869 0.957 16 20 [************-**+****] 1
111 1 22 ILE MG 1 23 VAL HB 3.890 2.090 3.890 3.824 3.756 3.921 0.031 17 0 "[ . 1 . 2]" 1
112 1 23 VAL H 1 23 VAL HA 2.900 . 2.900 2.763 2.738 2.792 . 0 0 "[ . 1 . 2]" 1
113 1 23 VAL H 1 23 VAL HB 2.680 . 2.680 1.818 1.780 1.848 . 0 0 "[ . 1 . 2]" 1
114 1 23 VAL H 1 23 VAL MG1 3.670 . 3.670 3.476 3.453 3.502 . 0 0 "[ . 1 . 2]" 1
115 1 23 VAL H 1 23 VAL MG2 2.680 . 2.680 2.588 2.549 2.610 . 0 0 "[ . 1 . 2]" 1
116 1 23 VAL H 1 24 ILE H 3.480 . 3.480 2.478 2.368 2.527 . 0 0 "[ . 1 . 2]" 1
117 1 23 VAL HA 1 23 VAL MG2 3.830 2.030 3.830 2.322 2.259 2.464 . 0 0 "[ . 1 . 2]" 1
118 1 23 VAL HA 1 26 HIS H 5.500 3.700 5.500 3.695 3.653 3.740 0.047 16 0 "[ . 1 . 2]" 1
119 1 23 VAL HA 1 26 HIS HA 5.410 3.610 5.410 5.554 5.446 5.588 0.178 5 0 "[ . 1 . 2]" 1
120 1 23 VAL HB 1 24 ILE H 3.050 . 3.050 2.917 2.844 2.964 . 0 0 "[ . 1 . 2]" 1
121 1 23 VAL HB 1 24 ILE HB 3.920 2.120 3.920 4.229 4.195 4.256 0.336 7 0 "[ . 1 . 2]" 1
122 1 23 VAL MG1 1 26 HIS HD2 5.160 3.360 5.160 4.309 4.103 4.440 . 0 0 "[ . 1 . 2]" 1
123 1 23 VAL MG1 1 27 ALA MB 5.500 3.700 5.500 4.551 4.473 4.596 . 0 0 "[ . 1 . 2]" 1
124 1 24 ILE H 1 24 ILE HB 2.930 . 2.930 1.758 1.717 1.806 . 0 0 "[ . 1 . 2]" 1
125 1 24 ILE H 1 24 ILE MD 2.800 . 2.800 2.818 2.790 2.838 0.038 17 0 "[ . 1 . 2]" 1
126 1 24 ILE H 1 24 ILE MG 3.210 . 3.210 3.054 3.032 3.088 . 0 0 "[ . 1 . 2]" 1
127 1 24 ILE H 1 25 TYR H 3.390 . 3.390 2.867 2.771 2.957 . 0 0 "[ . 1 . 2]" 1
128 1 24 ILE HA 1 24 ILE HB 2.650 . 2.650 2.586 2.557 2.610 . 0 0 "[ . 1 . 2]" 1
129 1 24 ILE HA 1 24 ILE MD 2.400 . 2.400 2.571 2.553 2.591 0.191 7 0 "[ . 1 . 2]" 1
130 1 24 ILE HA 1 24 ILE MG 2.770 . 2.770 2.996 2.965 3.013 0.243 10 0 "[ . 1 . 2]" 1
131 1 24 ILE HA 1 25 TYR QD 5.500 3.700 5.500 5.428 5.391 5.481 . 0 0 "[ . 1 . 2]" 1
132 1 24 ILE HA 1 26 HIS HD2 5.500 3.700 5.500 5.575 5.526 5.614 0.114 2 0 "[ . 1 . 2]" 1
133 1 24 ILE HA 1 27 ALA MB 2.490 . 2.490 2.544 2.470 2.603 0.113 17 0 "[ . 1 . 2]" 1
134 1 24 ILE HA 1 28 VAL H 4.600 2.800 4.600 4.451 4.342 4.561 . 0 0 "[ . 1 . 2]" 1
135 1 24 ILE HB 1 25 TYR H 3.300 . 3.300 3.441 3.387 3.478 0.178 14 0 "[ . 1 . 2]" 1
136 1 25 TYR H 1 25 TYR HA 2.870 . 2.870 2.808 2.770 2.848 . 0 0 "[ . 1 . 2]" 1
137 1 25 TYR H 1 25 TYR QD 4.110 2.310 4.110 3.090 2.936 3.164 . 0 0 "[ . 1 . 2]" 1
138 1 25 TYR H 1 25 TYR HE1 5.500 3.700 5.500 5.507 5.395 5.555 0.055 11 0 "[ . 1 . 2]" 1
139 1 25 TYR H 1 26 HIS H 3.980 2.180 3.980 3.087 2.977 3.179 . 0 0 "[ . 1 . 2]" 1
140 1 25 TYR HA 1 25 TYR QD 3.550 . 3.550 2.551 2.467 2.646 . 0 0 "[ . 1 . 2]" 1
141 1 25 TYR HA 1 25 TYR HE1 5.500 3.700 5.500 4.733 4.625 4.844 . 0 0 "[ . 1 . 2]" 1
142 1 25 TYR HA 1 28 VAL QG 4.480 3.640 4.480 2.436 2.350 2.513 1.290 11 20 [**********+*-*******] 1
143 1 25 TYR QD 1 26 HIS H 5.500 3.700 5.500 4.971 4.920 5.005 . 0 0 "[ . 1 . 2]" 1
144 1 25 TYR QD 1 27 ALA H 5.500 3.700 5.500 5.584 5.535 5.648 0.148 4 0 "[ . 1 . 2]" 1
145 1 25 TYR QD 1 28 VAL HB 5.500 3.700 5.500 5.517 5.472 5.552 0.052 13 0 "[ . 1 . 2]" 1
146 1 25 TYR QD 1 28 VAL QG 5.500 3.700 5.500 2.778 2.688 2.877 1.012 3 20 [**+*********-*******] 1
147 1 26 HIS H 1 26 HIS HD2 5.500 3.700 5.500 4.384 4.310 4.612 . 0 0 "[ . 1 . 2]" 1
148 1 26 HIS HA 1 26 HIS HD2 4.820 3.020 4.820 3.908 3.843 4.038 . 0 0 "[ . 1 . 2]" 1
149 1 26 HIS HA 1 28 VAL QG 5.500 3.700 5.500 4.998 4.885 5.085 . 0 0 "[ . 1 . 2]" 1
150 1 26 HIS HA 1 29 ASP HB2 4.570 2.770 4.570 4.525 4.160 4.703 0.133 16 0 "[ . 1 . 2]" 1
151 1 26 HIS HA 1 30 SER H 4.040 2.240 4.040 3.109 2.707 3.560 . 0 0 "[ . 1 . 2]" 1
152 1 26 HIS HD2 1 27 ALA MB 5.500 3.700 5.500 3.926 3.604 4.194 0.096 12 0 "[ . 1 . 2]" 1
153 1 27 ALA H 1 27 ALA HA 2.930 . 2.930 2.919 2.906 2.929 . 0 0 "[ . 1 . 2]" 1
154 1 27 ALA H 1 27 ALA MB 2.400 . 2.400 2.125 2.052 2.199 . 0 0 "[ . 1 . 2]" 1
155 1 27 ALA HA 1 28 VAL H 3.390 . 3.390 3.511 3.446 3.571 0.181 14 0 "[ . 1 . 2]" 1
156 1 27 ALA MB 1 28 VAL H 2.990 . 2.990 2.939 2.848 2.970 . 0 0 "[ . 1 . 2]" 1
157 1 27 ALA MB 1 28 VAL QG 5.500 3.700 5.500 3.085 3.038 3.170 0.662 20 20 [***********-*******+] 1
158 1 28 VAL H 1 28 VAL HB 2.930 . 2.930 3.317 3.270 3.360 0.430 11 0 "[ . 1 . 2]" 1
159 1 28 VAL H 1 28 VAL QG 2.930 . 2.930 1.834 1.719 1.940 . 0 0 "[ . 1 . 2]" 1
160 1 28 VAL HA 1 28 VAL HB 2.870 . 2.870 1.924 1.896 1.962 . 0 0 "[ . 1 . 2]" 1
161 1 28 VAL HA 1 28 VAL QG 4.070 2.270 4.070 2.522 2.462 2.598 . 0 0 "[ . 1 . 2]" 1
162 1 28 VAL QG 1 29 ASP HA 5.500 3.700 5.500 3.755 3.586 4.010 0.114 9 0 "[ . 1 . 2]" 1
163 1 29 ASP H 1 29 ASP HB2 3.480 . 3.480 1.820 1.675 1.991 0.005 4 0 "[ . 1 . 2]" 1
164 1 31 THR HA 1 31 THR MG 4.070 2.270 4.070 2.771 2.302 3.335 . 0 0 "[ . 1 . 2]" 1
165 1 31 THR HB 1 31 THR MG 2.460 . 2.460 2.103 2.059 2.134 . 0 0 "[ . 1 . 2]" 1
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