NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
587483 |
4cz3   |
19911 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_4cz3
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 263
_Distance_constraint_stats_list.Viol_count 555
_Distance_constraint_stats_list.Viol_total 413.040
_Distance_constraint_stats_list.Viol_max 0.212
_Distance_constraint_stats_list.Viol_rms 0.0158
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0039
_Distance_constraint_stats_list.Viol_average_violations_only 0.0372
_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 2 MET 0.016 0.016 16 0 "[ . 1 . 2]"
1 3 THR 0.021 0.021 13 0 "[ . 1 . 2]"
1 4 ARG 0.673 0.199 10 0 "[ . 1 . 2]"
1 5 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ALA 1.439 0.182 19 0 "[ . 1 . 2]"
1 7 PHE 1.883 0.182 19 0 "[ . 1 . 2]"
1 8 ALA 0.129 0.069 4 0 "[ . 1 . 2]"
1 9 ASN 0.399 0.072 9 0 "[ . 1 . 2]"
1 10 LEU 3.788 0.105 9 0 "[ . 1 . 2]"
1 11 PRO 4.747 0.102 6 0 "[ . 1 . 2]"
1 12 LEU 2.807 0.083 7 0 "[ . 1 . 2]"
1 13 TRP 5.960 0.152 14 0 "[ . 1 . 2]"
1 14 LYS 4.809 0.157 14 0 "[ . 1 . 2]"
1 15 GLN 2.335 0.111 14 0 "[ . 1 . 2]"
1 16 GLN 1.313 0.138 14 0 "[ . 1 . 2]"
1 17 ASN 2.763 0.212 10 0 "[ . 1 . 2]"
1 18 LEU 2.166 0.212 10 0 "[ . 1 . 2]"
1 20 LYS 0.130 0.084 13 0 "[ . 1 . 2]"
1 21 GLU 0.769 0.095 20 0 "[ . 1 . 2]"
1 22 LYS 0.176 0.084 13 0 "[ . 1 . 2]"
1 23 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 PHE 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 2 MET H 1 2 MET QB 3.330 . 3.330 2.589 2.245 3.346 0.016 16 0 "[ . 1 . 2]" 1
2 1 3 THR H 1 3 THR MG 4.490 . 4.490 2.733 2.453 3.075 . 0 0 "[ . 1 . 2]" 1
3 1 3 THR HA 1 3 THR MG 3.020 . 3.020 2.238 2.171 2.311 . 0 0 "[ . 1 . 2]" 1
4 1 3 THR HB 1 4 ARG H 4.110 . 4.110 3.469 2.165 4.131 0.021 13 0 "[ . 1 . 2]" 1
5 1 4 ARG HA 1 4 ARG QD 4.040 . 4.040 3.495 1.842 4.239 0.199 10 0 "[ . 1 . 2]" 1
6 1 5 SER HA 1 6 ALA H 3.540 . 3.540 2.247 2.077 3.477 . 0 0 "[ . 1 . 2]" 1
7 1 6 ALA H 1 6 ALA MB 3.660 . 3.660 2.382 2.214 2.756 . 0 0 "[ . 1 . 2]" 1
8 1 6 ALA HA 1 7 PHE H 3.280 . 3.280 2.472 1.987 3.403 0.123 7 0 "[ . 1 . 2]" 1
9 1 6 ALA MB 1 7 PHE H 3.710 . 3.710 2.584 1.999 3.431 . 0 0 "[ . 1 . 2]" 1
10 1 6 ALA MB 1 7 PHE QD 5.310 . 5.310 5.309 4.931 5.492 0.182 19 0 "[ . 1 . 2]" 1
11 1 6 ALA MB 1 8 ALA H 4.880 . 4.880 3.395 2.658 4.949 0.069 4 0 "[ . 1 . 2]" 1
12 1 7 PHE H 1 7 PHE HB2 3.780 . 3.780 2.598 2.314 3.225 . 0 0 "[ . 1 . 2]" 1
13 1 7 PHE H 1 7 PHE QB 3.130 . 3.130 2.278 2.128 2.719 . 0 0 "[ . 1 . 2]" 1
14 1 7 PHE H 1 7 PHE HB3 3.780 . 3.780 2.539 2.366 2.966 . 0 0 "[ . 1 . 2]" 1
15 1 7 PHE H 1 7 PHE QD 4.340 . 4.340 4.167 3.981 4.402 0.062 5 0 "[ . 1 . 2]" 1
16 1 7 PHE H 1 8 ALA H 4.170 . 4.170 2.512 1.867 2.906 . 0 0 "[ . 1 . 2]" 1
17 1 7 PHE HA 1 7 PHE QD 3.700 . 3.700 2.648 2.255 2.851 . 0 0 "[ . 1 . 2]" 1
18 1 7 PHE HA 1 10 LEU H 4.300 . 4.300 3.686 3.406 4.129 . 0 0 "[ . 1 . 2]" 1
19 1 7 PHE HA 1 10 LEU MD1 3.570 . 3.570 2.324 1.895 2.919 . 0 0 "[ . 1 . 2]" 1
20 1 7 PHE HA 1 10 LEU HG 3.560 . 3.560 2.749 2.091 3.531 . 0 0 "[ . 1 . 2]" 1
21 1 7 PHE QB 1 8 ALA H 3.960 . 3.960 2.508 2.109 2.848 . 0 0 "[ . 1 . 2]" 1
22 1 7 PHE QB 1 10 LEU MD1 4.570 . 4.570 3.862 3.348 4.509 . 0 0 "[ . 1 . 2]" 1
23 1 7 PHE HB2 1 8 ALA H 4.620 . 4.620 3.818 3.524 4.072 . 0 0 "[ . 1 . 2]" 1
24 1 7 PHE HB3 1 8 ALA H 4.620 . 4.620 2.544 2.125 2.908 . 0 0 "[ . 1 . 2]" 1
25 1 7 PHE QD 1 8 ALA H 4.280 . 4.280 3.609 3.307 4.083 . 0 0 "[ . 1 . 2]" 1
26 1 7 PHE QD 1 8 ALA HA 4.360 . 4.360 3.751 3.416 4.289 . 0 0 "[ . 1 . 2]" 1
27 1 7 PHE QD 1 8 ALA MB 4.120 . 4.120 3.644 3.252 4.130 0.010 16 0 "[ . 1 . 2]" 1
28 1 7 PHE QD 1 10 LEU H 5.500 . 5.500 5.340 5.144 5.507 0.007 12 0 "[ . 1 . 2]" 1
29 1 7 PHE QD 1 10 LEU HB2 5.300 . 5.300 4.683 4.290 4.892 . 0 0 "[ . 1 . 2]" 1
30 1 7 PHE QD 1 10 LEU MD1 3.350 . 3.350 2.931 2.369 3.374 0.024 13 0 "[ . 1 . 2]" 1
31 1 7 PHE QD 1 15 GLN HA 5.080 . 5.080 4.114 3.550 4.578 . 0 0 "[ . 1 . 2]" 1
32 1 7 PHE QD 1 15 GLN HG2 4.090 . 4.090 3.562 3.255 3.757 . 0 0 "[ . 1 . 2]" 1
33 1 7 PHE QD 1 18 LEU HB3 4.760 . 4.760 4.277 3.453 4.799 0.039 8 0 "[ . 1 . 2]" 1
34 1 7 PHE QD 1 18 LEU MD1 3.750 . 3.750 2.687 2.018 3.567 . 0 0 "[ . 1 . 2]" 1
35 1 7 PHE QD 1 20 LYS QD 4.810 . 4.810 3.859 2.113 4.812 0.002 7 0 "[ . 1 . 2]" 1
36 1 7 PHE QE 1 10 LEU MD1 4.400 . 4.400 3.997 3.273 4.459 0.059 5 0 "[ . 1 . 2]" 1
37 1 7 PHE QE 1 15 GLN HA 3.750 . 3.750 2.677 2.189 3.277 . 0 0 "[ . 1 . 2]" 1
38 1 7 PHE QE 1 15 GLN HG2 3.670 . 3.670 3.237 2.957 3.470 . 0 0 "[ . 1 . 2]" 1
39 1 7 PHE QE 1 18 LEU HB2 3.910 . 3.910 2.367 1.898 3.257 . 0 0 "[ . 1 . 2]" 1
40 1 7 PHE QE 1 18 LEU HB3 4.410 . 4.410 3.126 1.946 4.392 . 0 0 "[ . 1 . 2]" 1
41 1 7 PHE QE 1 18 LEU MD1 3.870 . 3.870 2.612 1.809 3.864 . 0 0 "[ . 1 . 2]" 1
42 1 7 PHE QE 1 20 LYS QD 4.430 . 4.430 3.033 2.327 4.308 . 0 0 "[ . 1 . 2]" 1
43 1 7 PHE QE 1 20 LYS QE 5.290 . 5.290 4.084 2.628 5.276 . 0 0 "[ . 1 . 2]" 1
44 1 7 PHE HZ 1 15 GLN HG2 3.820 . 3.820 3.537 3.021 3.848 0.028 5 0 "[ . 1 . 2]" 1
45 1 8 ALA H 1 8 ALA MB 3.040 . 3.040 2.258 2.228 2.288 . 0 0 "[ . 1 . 2]" 1
46 1 8 ALA HA 1 10 LEU H 4.270 . 4.270 3.694 3.431 4.017 . 0 0 "[ . 1 . 2]" 1
47 1 8 ALA HA 1 15 GLN HE21 4.000 . 4.000 3.474 2.708 4.011 0.011 14 0 "[ . 1 . 2]" 1
48 1 8 ALA HA 1 15 GLN HE22 4.040 . 4.040 3.095 2.268 3.907 . 0 0 "[ . 1 . 2]" 1
49 1 8 ALA MB 1 9 ASN H 4.030 . 4.030 3.167 2.887 3.533 . 0 0 "[ . 1 . 2]" 1
50 1 8 ALA MB 1 15 GLN HE22 4.990 . 4.990 4.285 3.370 5.019 0.029 2 0 "[ . 1 . 2]" 1
51 1 9 ASN H 1 9 ASN QB 3.590 . 3.590 2.442 2.235 2.990 . 0 0 "[ . 1 . 2]" 1
52 1 9 ASN H 1 10 LEU H 4.050 . 4.050 2.200 1.786 2.450 . 0 0 "[ . 1 . 2]" 1
53 1 9 ASN HA 1 10 LEU H 3.420 . 3.420 3.366 3.159 3.458 0.038 15 0 "[ . 1 . 2]" 1
54 1 9 ASN HB2 1 10 LEU H 4.210 . 4.210 3.991 2.995 4.282 0.072 9 0 "[ . 1 . 2]" 1
55 1 9 ASN HB3 1 10 LEU H 4.210 . 4.210 3.392 2.800 4.251 0.041 9 0 "[ . 1 . 2]" 1
56 1 9 ASN QD 1 10 LEU H 5.160 . 5.160 4.440 2.980 5.190 0.030 5 0 "[ . 1 . 2]" 1
57 1 10 LEU H 1 10 LEU HB2 2.930 . 2.930 2.506 2.433 2.581 . 0 0 "[ . 1 . 2]" 1
58 1 10 LEU H 1 10 LEU HB3 3.820 . 3.820 3.573 3.515 3.638 . 0 0 "[ . 1 . 2]" 1
59 1 10 LEU H 1 10 LEU MD1 4.190 . 4.190 3.616 3.415 3.749 . 0 0 "[ . 1 . 2]" 1
60 1 10 LEU H 1 10 LEU MD2 3.430 . 3.430 3.310 3.147 3.455 0.025 12 0 "[ . 1 . 2]" 1
61 1 10 LEU H 1 10 LEU HG 3.180 . 3.180 2.301 2.093 2.449 . 0 0 "[ . 1 . 2]" 1
62 1 10 LEU H 1 11 PRO HA 5.500 . 5.500 5.494 5.287 5.551 0.051 9 0 "[ . 1 . 2]" 1
63 1 10 LEU H 1 11 PRO HD2 4.970 . 4.970 4.758 4.721 4.818 . 0 0 "[ . 1 . 2]" 1
64 1 10 LEU H 1 11 PRO HD3 5.330 . 5.330 4.973 4.895 5.106 . 0 0 "[ . 1 . 2]" 1
65 1 10 LEU H 1 14 LYS HD2 5.500 . 5.500 5.529 5.395 5.605 0.105 9 0 "[ . 1 . 2]" 1
66 1 10 LEU H 1 15 GLN HE21 4.310 . 4.310 3.674 3.493 4.094 . 0 0 "[ . 1 . 2]" 1
67 1 10 LEU H 1 15 GLN HE22 5.500 . 5.500 4.779 4.182 5.036 . 0 0 "[ . 1 . 2]" 1
68 1 10 LEU HA 1 10 LEU MD2 2.710 . 2.710 2.185 2.094 2.239 . 0 0 "[ . 1 . 2]" 1
69 1 10 LEU HA 1 10 LEU HG 3.690 . 3.690 3.253 3.166 3.339 . 0 0 "[ . 1 . 2]" 1
70 1 10 LEU HA 1 11 PRO HB3 4.910 . 4.910 4.947 4.927 4.974 0.064 5 0 "[ . 1 . 2]" 1
71 1 10 LEU HA 1 11 PRO HD2 2.590 . 2.590 2.343 2.242 2.493 . 0 0 "[ . 1 . 2]" 1
72 1 10 LEU HA 1 11 PRO HD3 2.770 . 2.770 2.259 2.203 2.361 . 0 0 "[ . 1 . 2]" 1
73 1 10 LEU HB2 1 11 PRO HD2 3.540 . 3.540 3.529 3.420 3.556 0.016 17 0 "[ . 1 . 2]" 1
74 1 10 LEU HB2 1 11 PRO HD3 4.550 . 4.550 4.593 4.569 4.613 0.063 1 0 "[ . 1 . 2]" 1
75 1 10 LEU HB2 1 15 GLN HE21 4.070 . 4.070 3.123 2.948 3.279 . 0 0 "[ . 1 . 2]" 1
76 1 10 LEU HB2 1 15 GLN HE22 5.070 . 5.070 4.718 4.431 4.892 . 0 0 "[ . 1 . 2]" 1
77 1 10 LEU HB2 1 15 GLN HG3 3.620 . 3.620 2.802 2.142 3.155 . 0 0 "[ . 1 . 2]" 1
78 1 10 LEU HB3 1 11 PRO HD2 3.350 . 3.350 2.072 1.910 2.160 . 0 0 "[ . 1 . 2]" 1
79 1 10 LEU HB3 1 11 PRO HD3 3.630 . 3.630 3.487 3.381 3.571 . 0 0 "[ . 1 . 2]" 1
80 1 10 LEU MD1 1 15 GLN HA 4.400 . 4.400 3.891 3.262 4.415 0.015 9 0 "[ . 1 . 2]" 1
81 1 10 LEU MD1 1 15 GLN HE21 4.730 . 4.730 4.731 4.562 4.773 0.043 14 0 "[ . 1 . 2]" 1
82 1 10 LEU MD2 1 11 PRO HD2 3.560 . 3.560 3.015 2.861 3.142 . 0 0 "[ . 1 . 2]" 1
83 1 10 LEU MD2 1 11 PRO HD3 3.920 . 3.920 3.594 3.370 3.700 . 0 0 "[ . 1 . 2]" 1
84 1 11 PRO HA 1 12 LEU H 2.840 . 2.840 2.353 2.219 2.461 . 0 0 "[ . 1 . 2]" 1
85 1 11 PRO HA 1 13 TRP H 4.960 . 4.960 4.456 4.357 4.574 . 0 0 "[ . 1 . 2]" 1
86 1 11 PRO HB2 1 12 LEU H 4.100 . 4.100 2.662 2.482 2.903 . 0 0 "[ . 1 . 2]" 1
87 1 11 PRO HB2 1 13 TRP H 3.840 . 3.840 2.803 2.642 2.985 . 0 0 "[ . 1 . 2]" 1
88 1 11 PRO HB2 1 13 TRP HD1 3.320 . 3.320 2.755 2.676 2.830 . 0 0 "[ . 1 . 2]" 1
89 1 11 PRO HB2 1 13 TRP HE1 4.320 . 4.320 2.730 2.551 2.907 . 0 0 "[ . 1 . 2]" 1
90 1 11 PRO HB2 1 13 TRP HZ2 4.950 . 4.950 4.573 4.412 4.783 . 0 0 "[ . 1 . 2]" 1
91 1 11 PRO HB2 1 14 LYS H 4.020 . 4.020 3.355 3.196 3.499 . 0 0 "[ . 1 . 2]" 1
92 1 11 PRO HB3 1 12 LEU H 4.040 . 4.040 3.427 3.350 3.532 . 0 0 "[ . 1 . 2]" 1
93 1 11 PRO HB3 1 13 TRP H 4.750 . 4.750 4.481 4.322 4.626 . 0 0 "[ . 1 . 2]" 1
94 1 11 PRO HB3 1 13 TRP HD1 4.100 . 4.100 4.100 4.002 4.153 0.053 5 0 "[ . 1 . 2]" 1
95 1 11 PRO HB3 1 13 TRP HE1 4.440 . 4.440 3.237 3.165 3.322 . 0 0 "[ . 1 . 2]" 1
96 1 11 PRO HB3 1 13 TRP HZ2 4.770 . 4.770 4.820 4.775 4.872 0.102 6 0 "[ . 1 . 2]" 1
97 1 11 PRO HD2 1 12 LEU H 5.370 . 5.370 5.432 5.407 5.453 0.083 7 0 "[ . 1 . 2]" 1
98 1 11 PRO HD2 1 14 LYS QB 3.920 . 3.920 2.553 2.101 2.884 . 0 0 "[ . 1 . 2]" 1
99 1 11 PRO HD2 1 14 LYS HD2 3.930 . 3.930 1.649 1.498 1.849 . 0 0 "[ . 1 . 2]" 1
100 1 11 PRO HD2 1 14 LYS HG2 4.740 . 4.740 4.072 3.956 4.250 . 0 0 "[ . 1 . 2]" 1
101 1 11 PRO HD2 1 14 LYS QG 4.040 . 4.040 2.757 2.551 3.038 . 0 0 "[ . 1 . 2]" 1
102 1 11 PRO HD2 1 14 LYS HG3 4.740 . 4.740 2.804 2.582 3.112 . 0 0 "[ . 1 . 2]" 1
103 1 11 PRO HD3 1 12 LEU H 5.500 . 5.500 5.510 5.491 5.522 0.022 8 0 "[ . 1 . 2]" 1
104 1 11 PRO HD3 1 14 LYS HD2 4.500 . 4.500 3.101 2.937 3.268 . 0 0 "[ . 1 . 2]" 1
105 1 11 PRO QG 1 13 TRP HD1 4.320 . 4.320 3.966 3.762 4.098 . 0 0 "[ . 1 . 2]" 1
106 1 11 PRO QG 1 13 TRP HZ2 4.110 . 4.110 2.889 2.839 2.944 . 0 0 "[ . 1 . 2]" 1
107 1 11 PRO QG 1 14 LYS H 4.140 . 4.140 2.776 2.411 3.082 . 0 0 "[ . 1 . 2]" 1
108 1 11 PRO HG2 1 13 TRP HE1 4.780 . 4.780 3.368 3.191 3.466 . 0 0 "[ . 1 . 2]" 1
109 1 11 PRO HG3 1 13 TRP HE1 4.780 . 4.780 2.989 2.837 3.166 . 0 0 "[ . 1 . 2]" 1
110 1 12 LEU H 1 12 LEU HB2 3.190 . 3.190 2.358 2.249 2.462 . 0 0 "[ . 1 . 2]" 1
111 1 12 LEU H 1 12 LEU HB3 3.580 . 3.580 3.589 3.530 3.626 0.046 20 0 "[ . 1 . 2]" 1
112 1 12 LEU H 1 12 LEU MD1 4.440 . 4.440 3.668 3.329 3.959 . 0 0 "[ . 1 . 2]" 1
113 1 12 LEU H 1 12 LEU MD2 4.350 . 4.350 2.162 1.865 2.406 . 0 0 "[ . 1 . 2]" 1
114 1 12 LEU H 1 13 TRP H 3.750 . 3.750 2.701 2.582 2.822 . 0 0 "[ . 1 . 2]" 1
115 1 12 LEU H 1 13 TRP HA 5.310 . 5.310 5.271 5.154 5.346 0.036 16 0 "[ . 1 . 2]" 1
116 1 12 LEU H 1 13 TRP HD1 5.120 . 5.120 3.937 3.780 4.145 . 0 0 "[ . 1 . 2]" 1
117 1 12 LEU H 1 14 LYS H 5.220 . 5.220 4.181 4.045 4.280 . 0 0 "[ . 1 . 2]" 1
118 1 12 LEU HA 1 12 LEU MD1 3.380 . 3.380 1.946 1.867 2.020 . 0 0 "[ . 1 . 2]" 1
119 1 12 LEU HA 1 12 LEU MD2 3.350 . 3.350 2.694 2.304 3.034 . 0 0 "[ . 1 . 2]" 1
120 1 12 LEU HA 1 15 GLN H 3.940 . 3.940 3.270 3.165 3.369 . 0 0 "[ . 1 . 2]" 1
121 1 12 LEU HA 1 15 GLN HB2 3.500 . 3.500 2.516 2.341 2.739 . 0 0 "[ . 1 . 2]" 1
122 1 12 LEU HA 1 15 GLN HE21 4.060 . 4.060 3.481 2.658 3.828 . 0 0 "[ . 1 . 2]" 1
123 1 12 LEU HA 1 15 GLN HE22 4.300 . 4.300 3.805 3.584 4.094 . 0 0 "[ . 1 . 2]" 1
124 1 12 LEU HA 1 15 GLN HG3 3.900 . 3.900 3.110 2.862 3.827 . 0 0 "[ . 1 . 2]" 1
125 1 12 LEU HB2 1 13 TRP HD1 4.460 . 4.460 4.280 4.092 4.467 0.007 9 0 "[ . 1 . 2]" 1
126 1 12 LEU HB2 1 16 GLN QE 4.910 . 4.910 3.728 2.942 4.688 . 0 0 "[ . 1 . 2]" 1
127 1 12 LEU MD1 1 13 TRP H 4.700 . 4.700 4.682 4.580 4.718 0.018 13 0 "[ . 1 . 2]" 1
128 1 12 LEU MD1 1 15 GLN H 4.750 . 4.750 4.578 4.332 4.765 0.015 11 0 "[ . 1 . 2]" 1
129 1 12 LEU MD1 1 15 GLN HE21 4.960 . 4.960 3.558 2.830 3.969 . 0 0 "[ . 1 . 2]" 1
130 1 12 LEU MD1 1 15 GLN HE22 4.620 . 4.620 2.965 2.406 3.321 . 0 0 "[ . 1 . 2]" 1
131 1 12 LEU MD1 1 16 GLN HE21 4.550 . 4.550 2.925 2.171 3.450 . 0 0 "[ . 1 . 2]" 1
132 1 12 LEU MD1 1 16 GLN QE 3.970 . 3.970 2.707 1.520 3.352 . 0 0 "[ . 1 . 2]" 1
133 1 12 LEU MD1 1 16 GLN HE22 4.550 . 4.550 3.509 1.523 4.570 0.020 2 0 "[ . 1 . 2]" 1
134 1 12 LEU MD1 1 16 GLN QG 4.160 . 4.160 3.933 3.115 4.238 0.078 5 0 "[ . 1 . 2]" 1
135 1 12 LEU MD2 1 13 TRP H 4.350 . 4.350 4.143 3.906 4.331 . 0 0 "[ . 1 . 2]" 1
136 1 12 LEU MD2 1 13 TRP HD1 5.500 . 5.500 5.165 4.748 5.529 0.029 6 0 "[ . 1 . 2]" 1
137 1 12 LEU MD2 1 15 GLN HE21 4.360 . 4.360 3.727 3.005 4.372 0.012 2 0 "[ . 1 . 2]" 1
138 1 12 LEU MD2 1 15 GLN HE22 4.320 . 4.320 3.410 2.591 4.194 . 0 0 "[ . 1 . 2]" 1
139 1 12 LEU MD2 1 16 GLN HE21 5.360 . 5.360 4.836 4.349 5.132 . 0 0 "[ . 1 . 2]" 1
140 1 12 LEU MD2 1 16 GLN QE 4.530 . 4.530 4.449 3.913 4.572 0.042 6 0 "[ . 1 . 2]" 1
141 1 12 LEU MD2 1 16 GLN HE22 5.360 . 5.360 5.260 4.083 5.420 0.060 17 0 "[ . 1 . 2]" 1
142 1 13 TRP H 1 13 TRP HA 2.920 . 2.920 2.816 2.786 2.876 . 0 0 "[ . 1 . 2]" 1
143 1 13 TRP H 1 13 TRP HB2 3.680 . 3.680 3.641 3.616 3.673 . 0 0 "[ . 1 . 2]" 1
144 1 13 TRP H 1 13 TRP HB3 3.010 . 3.010 2.693 2.649 2.739 . 0 0 "[ . 1 . 2]" 1
145 1 13 TRP H 1 13 TRP HD1 3.080 . 3.080 2.466 2.332 2.606 . 0 0 "[ . 1 . 2]" 1
146 1 13 TRP H 1 13 TRP HE3 5.070 . 5.070 4.968 4.852 5.053 . 0 0 "[ . 1 . 2]" 1
147 1 13 TRP H 1 14 LYS H 3.510 . 3.510 2.712 2.661 2.798 . 0 0 "[ . 1 . 2]" 1
148 1 13 TRP HA 1 13 TRP HB2 2.650 . 2.650 2.485 2.465 2.498 . 0 0 "[ . 1 . 2]" 1
149 1 13 TRP HA 1 13 TRP HB3 2.790 . 2.790 2.413 2.391 2.444 . 0 0 "[ . 1 . 2]" 1
150 1 13 TRP HA 1 13 TRP HD1 4.530 . 4.530 4.416 4.361 4.501 . 0 0 "[ . 1 . 2]" 1
151 1 13 TRP HA 1 13 TRP HE3 4.250 . 4.250 4.255 4.160 4.289 0.039 13 0 "[ . 1 . 2]" 1
152 1 13 TRP HA 1 14 LYS H 3.440 . 3.440 3.471 3.413 3.489 0.049 20 0 "[ . 1 . 2]" 1
153 1 13 TRP HA 1 16 GLN H 5.060 . 5.060 3.239 3.051 3.454 . 0 0 "[ . 1 . 2]" 1
154 1 13 TRP HA 1 16 GLN HG2 4.720 . 4.720 3.775 2.039 4.858 0.138 14 0 "[ . 1 . 2]" 1
155 1 13 TRP HA 1 16 GLN QG 4.140 . 4.140 3.054 2.006 3.792 . 0 0 "[ . 1 . 2]" 1
156 1 13 TRP HA 1 16 GLN HG3 4.720 . 4.720 3.537 2.946 4.809 0.089 5 0 "[ . 1 . 2]" 1
157 1 13 TRP HA 1 17 ASN HD21 5.260 . 5.260 4.501 3.608 5.412 0.152 14 0 "[ . 1 . 2]" 1
158 1 13 TRP HB2 1 13 TRP HD1 3.860 . 3.860 3.804 3.777 3.827 . 0 0 "[ . 1 . 2]" 1
159 1 13 TRP HB2 1 13 TRP HE3 3.160 . 3.160 2.529 2.447 2.606 . 0 0 "[ . 1 . 2]" 1
160 1 13 TRP HB2 1 14 LYS H 4.140 . 4.140 3.940 3.772 4.092 . 0 0 "[ . 1 . 2]" 1
161 1 13 TRP HB3 1 13 TRP HD1 2.950 . 2.950 2.666 2.633 2.694 . 0 0 "[ . 1 . 2]" 1
162 1 13 TRP HB3 1 13 TRP HE1 5.070 . 5.070 4.783 4.757 4.806 . 0 0 "[ . 1 . 2]" 1
163 1 13 TRP HB3 1 14 LYS H 4.410 . 4.410 4.209 4.118 4.299 . 0 0 "[ . 1 . 2]" 1
164 1 13 TRP HE3 1 14 LYS HA 3.330 . 3.330 3.148 3.014 3.309 . 0 0 "[ . 1 . 2]" 1
165 1 13 TRP HE3 1 14 LYS QB 5.280 . 5.280 4.638 4.569 4.748 . 0 0 "[ . 1 . 2]" 1
166 1 13 TRP HE3 1 14 LYS QG 4.590 . 4.590 3.231 3.118 3.348 . 0 0 "[ . 1 . 2]" 1
167 1 13 TRP HE3 1 15 GLN H 5.500 . 5.500 5.566 5.530 5.611 0.111 14 0 "[ . 1 . 2]" 1
168 1 13 TRP HE3 1 17 ASN QB 4.680 . 4.680 4.109 3.123 4.689 0.009 15 0 "[ . 1 . 2]" 1
169 1 13 TRP HE3 1 17 ASN HD21 4.170 . 4.170 2.928 2.471 3.552 . 0 0 "[ . 1 . 2]" 1
170 1 13 TRP HH2 1 14 LYS HE2 4.630 . 4.630 2.794 2.323 3.908 . 0 0 "[ . 1 . 2]" 1
171 1 13 TRP HH2 1 14 LYS QE 3.990 . 3.990 2.462 2.291 2.644 . 0 0 "[ . 1 . 2]" 1
172 1 13 TRP HH2 1 14 LYS HE3 4.630 . 4.630 3.010 2.307 4.169 . 0 0 "[ . 1 . 2]" 1
173 1 13 TRP HH2 1 14 LYS QG 3.940 . 3.940 3.256 3.107 3.356 . 0 0 "[ . 1 . 2]" 1
174 1 13 TRP HZ2 1 14 LYS HD2 4.980 . 4.980 5.003 4.840 5.043 0.063 8 0 "[ . 1 . 2]" 1
175 1 13 TRP HZ2 1 14 LYS HE2 4.560 . 4.560 4.031 2.973 4.651 0.091 6 0 "[ . 1 . 2]" 1
176 1 13 TRP HZ2 1 14 LYS QE 3.940 . 3.940 3.024 2.761 3.359 . 0 0 "[ . 1 . 2]" 1
177 1 13 TRP HZ2 1 14 LYS HE3 4.560 . 4.560 3.393 2.820 4.614 0.054 11 0 "[ . 1 . 2]" 1
178 1 13 TRP HZ2 1 14 LYS QG 4.030 . 4.030 3.617 3.340 3.814 . 0 0 "[ . 1 . 2]" 1
179 1 13 TRP HZ3 1 14 LYS HA 4.150 . 4.150 3.939 3.744 4.106 . 0 0 "[ . 1 . 2]" 1
180 1 13 TRP HZ3 1 14 LYS HD3 5.030 . 5.030 4.987 4.866 5.052 0.022 4 0 "[ . 1 . 2]" 1
181 1 13 TRP HZ3 1 14 LYS QE 4.440 . 4.440 3.449 3.095 4.018 . 0 0 "[ . 1 . 2]" 1
182 1 13 TRP HZ3 1 14 LYS QG 4.410 . 4.410 2.787 2.657 2.881 . 0 0 "[ . 1 . 2]" 1
183 1 13 TRP HZ3 1 17 ASN QB 5.340 . 5.340 4.826 4.220 5.334 . 0 0 "[ . 1 . 2]" 1
184 1 13 TRP HZ3 1 17 ASN HD21 4.560 . 4.560 4.321 3.373 4.607 0.047 2 0 "[ . 1 . 2]" 1
185 1 14 LYS H 1 14 LYS HB2 3.590 . 3.590 2.400 2.333 2.461 . 0 0 "[ . 1 . 2]" 1
186 1 14 LYS H 1 14 LYS HB3 3.590 . 3.590 3.616 3.589 3.642 0.052 6 0 "[ . 1 . 2]" 1
187 1 14 LYS H 1 14 LYS QG 4.320 . 4.320 2.627 2.501 2.749 . 0 0 "[ . 1 . 2]" 1
188 1 14 LYS H 1 15 GLN H 3.490 . 3.490 2.373 2.276 2.535 . 0 0 "[ . 1 . 2]" 1
189 1 14 LYS HA 1 14 LYS HD3 3.930 . 3.930 4.024 3.972 4.087 0.157 14 0 "[ . 1 . 2]" 1
190 1 14 LYS HA 1 14 LYS QG 3.430 . 3.430 2.287 2.215 2.336 . 0 0 "[ . 1 . 2]" 1
191 1 14 LYS HA 1 15 GLN H 3.520 . 3.520 3.434 3.398 3.465 . 0 0 "[ . 1 . 2]" 1
192 1 14 LYS HA 1 17 ASN QB 3.860 . 3.860 2.699 2.004 3.064 . 0 0 "[ . 1 . 2]" 1
193 1 14 LYS HA 1 17 ASN HD21 4.810 . 4.810 3.134 2.395 4.297 . 0 0 "[ . 1 . 2]" 1
194 1 14 LYS QB 1 15 GLN H 3.930 . 3.930 2.600 2.375 2.790 . 0 0 "[ . 1 . 2]" 1
195 1 15 GLN H 1 15 GLN HB2 3.090 . 3.090 2.463 2.390 2.513 . 0 0 "[ . 1 . 2]" 1
196 1 15 GLN H 1 15 GLN HE21 5.070 . 5.070 4.295 3.805 4.417 . 0 0 "[ . 1 . 2]" 1
197 1 15 GLN H 1 15 GLN HE22 5.500 . 5.500 5.487 5.327 5.542 0.042 7 0 "[ . 1 . 2]" 1
198 1 15 GLN H 1 15 GLN HG3 3.340 . 3.340 2.312 2.137 2.579 . 0 0 "[ . 1 . 2]" 1
199 1 15 GLN H 1 16 GLN H 4.040 . 4.040 2.547 2.348 2.728 . 0 0 "[ . 1 . 2]" 1
200 1 15 GLN HA 1 15 GLN HE21 5.090 . 5.090 5.075 4.894 5.121 0.031 4 0 "[ . 1 . 2]" 1
201 1 15 GLN HA 1 15 GLN HG2 3.320 . 3.320 2.538 2.447 2.597 . 0 0 "[ . 1 . 2]" 1
202 1 15 GLN HA 1 15 GLN HG3 3.500 . 3.500 3.037 2.914 3.122 . 0 0 "[ . 1 . 2]" 1
203 1 15 GLN HA 1 16 GLN H 3.500 . 3.500 3.450 3.342 3.506 0.006 19 0 "[ . 1 . 2]" 1
204 1 15 GLN HA 1 17 ASN H 4.690 . 4.690 3.821 3.468 4.153 . 0 0 "[ . 1 . 2]" 1
205 1 15 GLN HA 1 18 LEU H 4.330 . 4.330 3.573 3.399 3.753 . 0 0 "[ . 1 . 2]" 1
206 1 15 GLN HA 1 18 LEU HB2 4.010 . 4.010 2.835 2.439 3.273 . 0 0 "[ . 1 . 2]" 1
207 1 15 GLN HA 1 18 LEU MD1 3.800 . 3.800 2.990 1.965 3.817 0.017 10 0 "[ . 1 . 2]" 1
208 1 15 GLN HA 1 18 LEU HG 4.210 . 4.210 3.716 2.599 4.244 0.034 4 0 "[ . 1 . 2]" 1
209 1 15 GLN HB2 1 15 GLN HE22 5.180 . 5.180 4.367 3.892 4.459 . 0 0 "[ . 1 . 2]" 1
210 1 15 GLN HE21 1 15 GLN HG3 3.280 . 3.280 2.229 2.175 2.261 . 0 0 "[ . 1 . 2]" 1
211 1 15 GLN HE22 1 15 GLN HG3 3.780 . 3.780 3.473 3.452 3.487 . 0 0 "[ . 1 . 2]" 1
212 1 15 GLN HG3 1 16 GLN H 5.010 . 5.010 4.380 4.198 4.619 . 0 0 "[ . 1 . 2]" 1
213 1 16 GLN H 1 16 GLN QB 3.060 . 3.060 2.454 2.170 2.671 . 0 0 "[ . 1 . 2]" 1
214 1 16 GLN H 1 16 GLN HG2 4.190 . 4.190 3.171 2.106 4.078 . 0 0 "[ . 1 . 2]" 1
215 1 16 GLN H 1 16 GLN QG 3.680 . 3.680 2.418 2.093 3.619 . 0 0 "[ . 1 . 2]" 1
216 1 16 GLN H 1 16 GLN HG3 4.190 . 4.190 3.064 2.221 4.056 . 0 0 "[ . 1 . 2]" 1
217 1 16 GLN HA 1 16 GLN HG2 3.930 . 3.930 2.957 2.528 3.647 . 0 0 "[ . 1 . 2]" 1
218 1 16 GLN HA 1 16 GLN QG 3.300 . 3.300 2.708 2.334 3.210 . 0 0 "[ . 1 . 2]" 1
219 1 16 GLN HA 1 16 GLN HG3 3.930 . 3.930 3.221 2.463 3.850 . 0 0 "[ . 1 . 2]" 1
220 1 16 GLN QB 1 16 GLN HE22 5.010 . 5.010 4.226 3.857 4.515 . 0 0 "[ . 1 . 2]" 1
221 1 16 GLN QB 1 17 ASN H 4.550 . 4.550 3.146 2.874 3.492 . 0 0 "[ . 1 . 2]" 1
222 1 17 ASN H 1 18 LEU HB2 4.220 . 4.220 4.167 3.906 4.266 0.046 19 0 "[ . 1 . 2]" 1
223 1 17 ASN H 1 18 LEU MD1 5.500 . 5.500 4.837 4.551 5.161 . 0 0 "[ . 1 . 2]" 1
224 1 17 ASN H 1 18 LEU MD2 5.030 . 5.030 4.809 4.285 5.041 0.011 5 0 "[ . 1 . 2]" 1
225 1 17 ASN H 1 18 LEU HG 4.080 . 4.080 3.820 3.374 4.092 0.012 10 0 "[ . 1 . 2]" 1
226 1 17 ASN HA 1 17 ASN HD21 4.460 . 4.460 3.915 3.030 4.453 . 0 0 "[ . 1 . 2]" 1
227 1 17 ASN HA 1 18 LEU H 3.100 . 3.100 3.188 3.058 3.312 0.212 10 0 "[ . 1 . 2]" 1
228 1 17 ASN QB 1 18 LEU H 3.780 . 3.780 3.170 2.384 3.607 . 0 0 "[ . 1 . 2]" 1
229 1 17 ASN HB2 1 18 LEU H 4.440 . 4.440 3.489 2.658 4.130 . 0 0 "[ . 1 . 2]" 1
230 1 17 ASN HB3 1 18 LEU H 4.440 . 4.440 3.814 2.428 4.308 . 0 0 "[ . 1 . 2]" 1
231 1 18 LEU H 1 18 LEU HB2 3.220 . 3.220 2.532 2.297 2.682 . 0 0 "[ . 1 . 2]" 1
232 1 18 LEU H 1 18 LEU HB3 3.770 . 3.770 3.699 3.583 3.780 0.010 2 0 "[ . 1 . 2]" 1
233 1 18 LEU H 1 18 LEU MD1 4.400 . 4.400 3.986 3.792 4.191 . 0 0 "[ . 1 . 2]" 1
234 1 18 LEU H 1 18 LEU MD2 4.100 . 4.100 3.663 3.343 3.916 . 0 0 "[ . 1 . 2]" 1
235 1 18 LEU H 1 18 LEU HG 3.440 . 3.440 2.882 2.474 3.195 . 0 0 "[ . 1 . 2]" 1
236 1 18 LEU HA 1 18 LEU MD2 2.780 . 2.780 2.036 1.927 2.156 . 0 0 "[ . 1 . 2]" 1
237 1 18 LEU HA 1 18 LEU HG 3.450 . 3.450 3.149 3.020 3.283 . 0 0 "[ . 1 . 2]" 1
238 1 20 LYS H 1 20 LYS QB 3.670 . 3.670 2.455 2.236 2.696 . 0 0 "[ . 1 . 2]" 1
239 1 20 LYS H 1 20 LYS QD 4.930 . 4.930 3.890 2.238 4.662 . 0 0 "[ . 1 . 2]" 1
240 1 20 LYS H 1 20 LYS HG2 5.170 . 5.170 3.476 2.236 4.692 . 0 0 "[ . 1 . 2]" 1
241 1 20 LYS H 1 20 LYS QG 4.450 . 4.450 2.785 2.217 3.884 . 0 0 "[ . 1 . 2]" 1
242 1 20 LYS H 1 20 LYS HG3 5.170 . 5.170 3.326 2.391 4.235 . 0 0 "[ . 1 . 2]" 1
243 1 20 LYS QB 1 21 GLU H 4.170 . 4.170 2.469 1.725 3.369 . 0 0 "[ . 1 . 2]" 1
244 1 20 LYS QB 1 22 LYS H 3.180 . 3.180 2.830 2.315 3.264 0.084 13 0 "[ . 1 . 2]" 1
245 1 20 LYS QD 1 21 GLU H 5.500 . 5.500 4.219 3.400 4.958 . 0 0 "[ . 1 . 2]" 1
246 1 21 GLU H 1 21 GLU HA 2.820 . 2.820 2.775 2.193 2.883 0.063 6 0 "[ . 1 . 2]" 1
247 1 21 GLU H 1 21 GLU HB2 3.620 . 3.620 2.825 2.421 3.639 0.019 16 0 "[ . 1 . 2]" 1
248 1 21 GLU H 1 21 GLU QB 3.130 . 3.130 2.558 2.220 2.912 . 0 0 "[ . 1 . 2]" 1
249 1 21 GLU H 1 21 GLU HB3 3.620 . 3.620 3.288 2.523 3.636 0.016 5 0 "[ . 1 . 2]" 1
250 1 21 GLU H 1 21 GLU QG 3.980 . 3.980 2.749 1.849 4.075 0.095 20 0 "[ . 1 . 2]" 1
251 1 21 GLU H 1 22 LYS H 4.250 . 4.250 2.603 2.012 3.617 . 0 0 "[ . 1 . 2]" 1
252 1 21 GLU HA 1 21 GLU QG 3.600 . 3.600 2.866 2.372 3.573 . 0 0 "[ . 1 . 2]" 1
253 1 22 LYS H 1 22 LYS QG 4.050 . 4.050 2.991 1.945 4.070 0.020 7 0 "[ . 1 . 2]" 1
254 1 23 GLY QA 1 24 LEU H 3.220 . 3.220 2.296 2.081 2.623 . 0 0 "[ . 1 . 2]" 1
255 1 24 LEU H 1 24 LEU QB 3.310 . 3.310 2.495 2.370 2.734 . 0 0 "[ . 1 . 2]" 1
256 1 24 LEU H 1 25 PHE H 4.640 . 4.640 3.724 1.877 4.541 . 0 0 "[ . 1 . 2]" 1
257 1 24 LEU HA 1 24 LEU QD 4.010 . 4.010 2.219 1.930 2.999 . 0 0 "[ . 1 . 2]" 1
258 1 24 LEU QB 1 25 PHE H 3.990 . 3.990 2.843 1.981 3.832 . 0 0 "[ . 1 . 2]" 1
259 1 24 LEU HB2 1 25 PHE H 4.580 . 4.580 3.605 2.181 4.420 . 0 0 "[ . 1 . 2]" 1
260 1 24 LEU HB3 1 25 PHE H 4.580 . 4.580 3.215 1.996 4.372 . 0 0 "[ . 1 . 2]" 1
261 1 25 PHE H 1 25 PHE QB 3.610 . 3.610 2.559 2.332 2.999 . 0 0 "[ . 1 . 2]" 1
262 1 25 PHE H 1 25 PHE QD 4.530 . 4.530 3.534 2.543 4.381 . 0 0 "[ . 1 . 2]" 1
263 1 25 PHE HA 1 25 PHE QD 3.510 . 3.510 2.748 2.537 2.959 . 0 0 "[ . 1 . 2]" 1
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