NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
586619 |
2mjo   |
19741 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mjo
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 181
_Distance_constraint_stats_list.Viol_count 267
_Distance_constraint_stats_list.Viol_total 173.057
_Distance_constraint_stats_list.Viol_max 0.380
_Distance_constraint_stats_list.Viol_rms 0.0321
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0096
_Distance_constraint_stats_list.Viol_average_violations_only 0.0648
_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 THR 0.000 0.000 . 0 "[ . 1]"
1 3 ARG 0.000 0.000 . 0 "[ . 1]"
1 5 THR 0.031 0.026 4 0 "[ . 1]"
1 6 THR 1.303 0.306 9 0 "[ . 1]"
1 7 ASP 0.652 0.306 9 0 "[ . 1]"
1 8 ASN 0.611 0.238 4 0 "[ . 1]"
1 9 LEU 0.161 0.161 2 0 "[ . 1]"
1 10 ILE 1.169 0.238 4 0 "[ . 1]"
1 11 PRO 0.000 0.000 . 0 "[ . 1]"
1 12 VAL 0.760 0.380 5 0 "[ . 1]"
1 13 TYR 0.856 0.380 5 0 "[ . 1]"
1 14 ALA 0.012 0.012 8 0 "[ . 1]"
1 15 SER 1.508 0.116 9 0 "[ . 1]"
1 16 ILE 2.681 0.144 8 0 "[ . 1]"
1 17 LEU 4.129 0.144 8 0 "[ . 1]"
1 18 ALA 0.441 0.058 3 0 "[ . 1]"
1 19 ALA 0.626 0.061 8 0 "[ . 1]"
1 20 VAL 0.481 0.067 2 0 "[ . 1]"
1 21 VAL 1.890 0.143 9 0 "[ . 1]"
1 22 VAL 1.782 0.149 10 0 "[ . 1]"
1 23 GLY 1.988 0.149 10 0 "[ . 1]"
1 24 LEU 1.473 0.143 9 0 "[ . 1]"
1 25 VAL 1.237 0.141 2 0 "[ . 1]"
1 26 ALA 0.110 0.038 9 0 "[ . 1]"
1 27 TYR 1.870 0.198 9 0 "[ . 1]"
1 28 ILE 0.261 0.040 9 0 "[ . 1]"
1 29 ALA 0.200 0.040 9 0 "[ . 1]"
1 30 PHE 0.000 0.000 . 0 "[ . 1]"
1 31 LYS 0.630 0.148 7 0 "[ . 1]"
1 32 ARG 0.384 0.201 3 0 "[ . 1]"
1 33 TRP 0.006 0.005 3 0 "[ . 1]"
1 34 ASN 0.000 0.000 . 0 "[ . 1]"
1 35 SER 0.995 0.104 3 0 "[ . 1]"
1 36 SER 0.995 0.104 3 0 "[ . 1]"
1 37 LYS 0.120 0.098 1 0 "[ . 1]"
1 38 GLN 0.000 0.000 . 0 "[ . 1]"
1 40 LYS 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 2 THR H 1 2 THR MG . . 4.060 3.431 2.750 4.041 . 0 0 "[ . 1]" 1
2 1 2 THR HB 1 3 ARG H . . 3.770 3.257 2.420 3.769 . 0 0 "[ . 1]" 1
3 1 3 ARG H 1 3 ARG QD . . 5.040 4.259 2.676 4.704 . 0 0 "[ . 1]" 1
4 1 3 ARG H 1 3 ARG QG . . 4.220 2.885 1.945 4.219 . 0 0 "[ . 1]" 1
5 1 5 THR H 1 5 THR MG . . 4.050 2.863 1.924 4.041 . 0 0 "[ . 1]" 1
6 1 5 THR H 1 6 THR H . . 4.180 3.485 2.559 4.206 0.026 4 0 "[ . 1]" 1
7 1 6 THR H 1 6 THR MG . . 3.700 3.396 1.902 3.839 0.139 7 0 "[ . 1]" 1
8 1 6 THR HA 1 9 LEU H . . 4.390 3.694 2.686 4.388 . 0 0 "[ . 1]" 1
9 1 6 THR HA 1 10 ILE MD . . 4.170 4.066 3.556 4.241 0.071 6 0 "[ . 1]" 1
10 1 6 THR HB 1 7 ASP H . . 3.370 3.006 1.973 3.676 0.306 9 0 "[ . 1]" 1
11 1 6 THR MG 1 7 ASP H . . 4.570 3.559 1.815 4.335 . 0 0 "[ . 1]" 1
12 1 6 THR MG 1 8 ASN H . . 4.630 4.254 2.185 4.656 0.026 9 0 "[ . 1]" 1
13 1 7 ASP QB 1 8 ASN H . . 4.230 3.511 2.669 3.927 . 0 0 "[ . 1]" 1
14 1 8 ASN H 1 8 ASN QB . . 3.740 3.123 2.734 3.452 . 0 0 "[ . 1]" 1
15 1 8 ASN H 1 8 ASN QD . . 4.950 3.241 2.503 4.541 . 0 0 "[ . 1]" 1
16 1 8 ASN HA 1 8 ASN QD . . 4.470 2.406 1.923 3.955 . 0 0 "[ . 1]" 1
17 1 8 ASN QB 1 9 LEU H . . 4.190 3.528 3.023 3.915 . 0 0 "[ . 1]" 1
18 1 8 ASN QD 1 10 ILE MD . . 4.540 4.591 4.505 4.778 0.238 4 0 "[ . 1]" 1
19 1 9 LEU H 1 9 LEU QD . . 3.800 3.143 2.297 3.676 . 0 0 "[ . 1]" 1
20 1 9 LEU H 1 9 LEU HG . . 3.670 2.859 2.227 3.831 0.161 2 0 "[ . 1]" 1
21 1 9 LEU H 1 10 ILE H . . 3.440 2.349 2.168 2.459 . 0 0 "[ . 1]" 1
22 1 9 LEU HA 1 12 VAL HB . . 3.940 2.509 2.241 3.060 . 0 0 "[ . 1]" 1
23 1 9 LEU QD 1 12 VAL HB . . 3.500 2.890 1.857 3.466 . 0 0 "[ . 1]" 1
24 1 10 ILE H 1 10 ILE HB . . 3.300 2.455 2.258 2.941 . 0 0 "[ . 1]" 1
25 1 10 ILE H 1 10 ILE MD . . 3.730 2.686 2.076 3.371 . 0 0 "[ . 1]" 1
26 1 10 ILE H 1 10 ILE HG12 . . 4.100 3.461 1.806 4.200 0.100 6 0 "[ . 1]" 1
27 1 10 ILE H 1 10 ILE QG . . 3.070 2.605 1.799 3.090 0.020 7 0 "[ . 1]" 1
28 1 10 ILE H 1 10 ILE HG13 . . 3.570 3.118 2.821 3.453 . 0 0 "[ . 1]" 1
29 1 10 ILE H 1 10 ILE MG . . 3.750 3.676 3.655 3.736 . 0 0 "[ . 1]" 1
30 1 10 ILE HB 1 11 PRO HD3 . . 3.530 1.877 1.781 1.921 . 0 0 "[ . 1]" 1
31 1 11 PRO HA 1 14 ALA H . . 3.800 3.631 3.472 3.773 . 0 0 "[ . 1]" 1
32 1 11 PRO HA 1 14 ALA MB . . 2.990 2.216 1.986 2.474 . 0 0 "[ . 1]" 1
33 1 12 VAL H 1 12 VAL HB . . 3.160 2.574 2.486 2.677 . 0 0 "[ . 1]" 1
34 1 12 VAL H 1 12 VAL MG2 . . 3.020 2.031 1.926 2.131 . 0 0 "[ . 1]" 1
35 1 12 VAL H 1 13 TYR H . . 3.080 2.963 2.841 3.058 . 0 0 "[ . 1]" 1
36 1 12 VAL HA 1 15 SER H . . 4.160 4.022 3.827 4.190 0.030 5 0 "[ . 1]" 1
37 1 12 VAL HB 1 13 TYR H . . 3.400 2.163 2.079 2.321 . 0 0 "[ . 1]" 1
38 1 12 VAL MG1 1 13 TYR H . . 3.630 3.041 2.740 3.275 . 0 0 "[ . 1]" 1
39 1 12 VAL MG2 1 13 TYR H . . 3.790 3.665 3.582 3.692 . 0 0 "[ . 1]" 1
40 1 12 VAL MG2 1 13 TYR QD . . 4.020 4.088 3.989 4.400 0.380 5 0 "[ . 1]" 1
41 1 13 TYR H 1 13 TYR QB . . 3.360 2.317 2.215 2.655 . 0 0 "[ . 1]" 1
42 1 13 TYR H 1 13 TYR QD . . 4.110 2.163 1.990 2.703 . 0 0 "[ . 1]" 1
43 1 13 TYR H 1 14 ALA H . . 3.680 2.653 2.461 2.764 . 0 0 "[ . 1]" 1
44 1 13 TYR HA 1 16 ILE H . . 3.890 3.655 3.580 3.702 . 0 0 "[ . 1]" 1
45 1 13 TYR HA 1 16 ILE HB . . 4.150 2.559 2.529 2.581 . 0 0 "[ . 1]" 1
46 1 13 TYR HA 1 16 ILE MD . . 3.320 2.574 2.434 2.706 . 0 0 "[ . 1]" 1
47 1 13 TYR HA 1 16 ILE MG . . 3.890 3.901 3.891 3.920 0.030 5 0 "[ . 1]" 1
48 1 13 TYR QB 1 14 ALA H . . 3.570 2.722 2.593 3.582 0.012 8 0 "[ . 1]" 1
49 1 14 ALA H 1 14 ALA MB . . 3.000 2.182 2.041 2.233 . 0 0 "[ . 1]" 1
50 1 14 ALA H 1 15 SER H . . 3.360 2.897 2.671 2.934 . 0 0 "[ . 1]" 1
51 1 14 ALA HA 1 17 LEU QB . . 3.180 2.872 2.806 3.017 . 0 0 "[ . 1]" 1
52 1 14 ALA MB 1 15 SER H . . 3.480 2.378 2.304 2.468 . 0 0 "[ . 1]" 1
53 1 15 SER H 1 16 ILE H . . 3.250 2.787 2.669 2.821 . 0 0 "[ . 1]" 1
54 1 15 SER H 1 17 LEU H . . 4.120 4.167 4.147 4.187 0.067 1 0 "[ . 1]" 1
55 1 15 SER HA 1 17 LEU H . . 4.310 4.410 4.393 4.426 0.116 9 0 "[ . 1]" 1
56 1 15 SER HA 1 18 ALA MB . . 3.360 2.691 2.531 2.923 . 0 0 "[ . 1]" 1
57 1 15 SER QB 1 16 ILE H . . 3.630 2.812 2.279 3.261 . 0 0 "[ . 1]" 1
58 1 16 ILE H 1 16 ILE HB . . 2.910 2.553 2.529 2.564 . 0 0 "[ . 1]" 1
59 1 16 ILE H 1 16 ILE MD . . 3.370 3.378 3.339 3.386 0.016 2 0 "[ . 1]" 1
60 1 16 ILE H 1 16 ILE HG12 . . 3.510 3.464 3.436 3.537 0.027 8 0 "[ . 1]" 1
61 1 16 ILE H 1 16 ILE HG13 . . 3.510 2.060 2.037 2.107 . 0 0 "[ . 1]" 1
62 1 16 ILE H 1 16 ILE MG . . 4.200 3.766 3.764 3.767 . 0 0 "[ . 1]" 1
63 1 16 ILE H 1 17 LEU H . . 3.270 2.857 2.845 2.869 . 0 0 "[ . 1]" 1
64 1 16 ILE HA 1 19 ALA H . . 4.220 3.738 3.631 3.792 . 0 0 "[ . 1]" 1
65 1 16 ILE HA 1 19 ALA MB . . 3.050 3.047 2.916 3.109 0.059 2 0 "[ . 1]" 1
66 1 16 ILE HB 1 17 LEU H . . 3.470 2.567 2.553 2.579 . 0 0 "[ . 1]" 1
67 1 16 ILE QG 1 17 LEU H . . 3.950 4.068 4.054 4.094 0.144 8 0 "[ . 1]" 1
68 1 16 ILE MG 1 17 LEU HA . . 3.180 3.283 3.253 3.295 0.115 3 0 "[ . 1]" 1
69 1 17 LEU H 1 17 LEU QB . . 2.930 2.094 2.083 2.104 . 0 0 "[ . 1]" 1
70 1 17 LEU H 1 17 LEU QD . . 2.380 2.195 2.154 2.236 . 0 0 "[ . 1]" 1
71 1 17 LEU H 1 18 ALA H . . 3.500 2.690 2.610 2.788 . 0 0 "[ . 1]" 1
72 1 17 LEU HA 1 20 VAL HB . . 3.870 2.927 2.778 3.165 . 0 0 "[ . 1]" 1
73 1 17 LEU HA 1 21 VAL H . . 4.310 3.886 3.572 4.067 . 0 0 "[ . 1]" 1
74 1 17 LEU QB 1 18 ALA H . . 3.310 2.672 2.556 2.779 . 0 0 "[ . 1]" 1
75 1 17 LEU QD 1 18 ALA H . . 3.850 3.894 3.870 3.908 0.058 3 0 "[ . 1]" 1
76 1 18 ALA H 1 18 ALA MB . . 3.120 2.144 2.024 2.233 . 0 0 "[ . 1]" 1
77 1 18 ALA H 1 19 ALA H . . 3.640 2.847 2.790 2.889 . 0 0 "[ . 1]" 1
78 1 18 ALA HA 1 21 VAL H . . 4.110 3.754 3.670 3.961 . 0 0 "[ . 1]" 1
79 1 18 ALA HA 1 21 VAL HB . . 3.750 2.944 2.877 2.985 . 0 0 "[ . 1]" 1
80 1 18 ALA HA 1 22 VAL H . . 3.970 3.814 3.676 3.974 0.004 8 0 "[ . 1]" 1
81 1 19 ALA H 1 19 ALA MB . . 3.010 2.198 2.054 2.233 . 0 0 "[ . 1]" 1
82 1 19 ALA H 1 20 VAL H . . 3.340 2.825 2.753 2.868 . 0 0 "[ . 1]" 1
83 1 19 ALA HA 1 20 VAL H . . 3.550 3.547 3.540 3.554 0.004 8 0 "[ . 1]" 1
84 1 19 ALA HA 1 22 VAL H . . 3.950 3.859 3.690 4.001 0.051 9 0 "[ . 1]" 1
85 1 19 ALA HA 1 22 VAL HB . . 3.840 2.905 2.721 3.039 . 0 0 "[ . 1]" 1
86 1 19 ALA HA 1 23 GLY H . . 3.920 3.938 3.764 3.981 0.061 8 0 "[ . 1]" 1
87 1 19 ALA MB 1 20 VAL H . . 3.310 2.496 2.415 2.650 . 0 0 "[ . 1]" 1
88 1 20 VAL H 1 20 VAL HB . . 3.280 2.605 2.556 2.687 . 0 0 "[ . 1]" 1
89 1 20 VAL H 1 20 VAL MG2 . . 3.000 2.082 1.970 2.168 . 0 0 "[ . 1]" 1
90 1 20 VAL HA 1 23 GLY H . . 3.500 3.547 3.516 3.567 0.067 2 0 "[ . 1]" 1
91 1 20 VAL HB 1 21 VAL H . . 3.340 2.213 2.105 2.300 . 0 0 "[ . 1]" 1
92 1 21 VAL H 1 21 VAL HB . . 3.490 2.589 2.556 2.640 . 0 0 "[ . 1]" 1
93 1 21 VAL H 1 21 VAL MG2 . . 2.980 2.126 2.020 2.208 . 0 0 "[ . 1]" 1
94 1 21 VAL H 1 22 VAL H . . 3.270 2.857 2.762 2.940 . 0 0 "[ . 1]" 1
95 1 21 VAL HA 1 22 VAL H . . 3.500 3.553 3.541 3.561 0.061 4 0 "[ . 1]" 1
96 1 21 VAL HA 1 24 LEU H . . 3.730 3.681 3.634 3.764 0.034 9 0 "[ . 1]" 1
97 1 21 VAL HA 1 24 LEU HB2 . . 3.740 3.097 3.060 3.134 . 0 0 "[ . 1]" 1
98 1 21 VAL HA 1 24 LEU HB3 . . 4.160 4.247 4.212 4.303 0.143 9 0 "[ . 1]" 1
99 1 21 VAL HA 1 24 LEU QD . . 3.280 3.325 3.301 3.343 0.063 2 0 "[ . 1]" 1
100 1 22 VAL H 1 22 VAL HB . . 3.040 2.560 2.526 2.597 . 0 0 "[ . 1]" 1
101 1 22 VAL H 1 22 VAL MG2 . . 2.970 2.171 2.037 2.252 . 0 0 "[ . 1]" 1
102 1 22 VAL H 1 23 GLY H . . 3.370 2.688 2.641 2.731 . 0 0 "[ . 1]" 1
103 1 22 VAL HA 1 25 VAL HB . . 3.740 2.849 2.746 2.925 . 0 0 "[ . 1]" 1
104 1 22 VAL HB 1 23 GLY H . . 3.540 2.570 2.523 2.623 . 0 0 "[ . 1]" 1
105 1 22 VAL MG1 1 23 GLY H . . 3.470 3.445 3.411 3.474 0.004 6 0 "[ . 1]" 1
106 1 22 VAL MG2 1 23 GLY H . . 3.690 3.808 3.765 3.839 0.149 10 0 "[ . 1]" 1
107 1 23 GLY H 1 24 LEU H . . 3.480 2.763 2.726 2.800 . 0 0 "[ . 1]" 1
108 1 23 GLY HA2 1 26 ALA MB . . 3.340 3.116 3.064 3.151 . 0 0 "[ . 1]" 1
109 1 24 LEU H 1 24 LEU HB2 . . 3.530 2.067 2.056 2.091 . 0 0 "[ . 1]" 1
110 1 24 LEU H 1 24 LEU QB . . 3.030 2.047 2.036 2.071 . 0 0 "[ . 1]" 1
111 1 24 LEU H 1 24 LEU HB3 . . 3.530 3.310 3.266 3.373 . 0 0 "[ . 1]" 1
112 1 24 LEU H 1 24 LEU QD . . 4.060 3.360 3.223 3.474 . 0 0 "[ . 1]" 1
113 1 24 LEU H 1 24 LEU HG . . 3.670 3.670 3.598 3.694 0.024 6 0 "[ . 1]" 1
114 1 24 LEU HA 1 27 TYR QB . . 3.490 2.861 2.718 2.984 . 0 0 "[ . 1]" 1
115 1 24 LEU HA 1 28 ILE MD . . 4.380 3.057 2.823 3.426 . 0 0 "[ . 1]" 1
116 1 24 LEU HB2 1 25 VAL H . . 3.020 2.834 2.738 2.873 . 0 0 "[ . 1]" 1
117 1 24 LEU HB3 1 25 VAL H . . 3.020 2.658 2.468 2.876 . 0 0 "[ . 1]" 1
118 1 25 VAL H 1 25 VAL HA . . 2.670 2.788 2.768 2.811 0.141 2 0 "[ . 1]" 1
119 1 25 VAL H 1 25 VAL HB . . 2.580 2.567 2.538 2.584 0.004 8 0 "[ . 1]" 1
120 1 25 VAL H 1 25 VAL MG2 . . 2.450 2.138 1.990 2.194 . 0 0 "[ . 1]" 1
121 1 25 VAL H 1 26 ALA H . . 2.940 2.894 2.834 2.961 0.021 4 0 "[ . 1]" 1
122 1 25 VAL HA 1 28 ILE HB . . 3.730 3.087 2.842 3.219 . 0 0 "[ . 1]" 1
123 1 25 VAL HA 1 28 ILE MD . . 3.210 2.732 1.969 3.163 . 0 0 "[ . 1]" 1
124 1 25 VAL HB 1 26 ALA H . . 3.680 2.257 2.219 2.367 . 0 0 "[ . 1]" 1
125 1 25 VAL MG1 1 26 ALA H . . 3.800 3.132 3.061 3.249 . 0 0 "[ . 1]" 1
126 1 25 VAL MG1 1 26 ALA HA . . 3.510 3.334 3.239 3.445 . 0 0 "[ . 1]" 1
127 1 25 VAL MG1 1 29 ALA H . . 4.570 3.829 3.680 3.970 . 0 0 "[ . 1]" 1
128 1 25 VAL MG2 1 26 ALA H . . 3.990 3.714 3.700 3.764 . 0 0 "[ . 1]" 1
129 1 26 ALA H 1 26 ALA MB . . 3.090 2.145 2.116 2.184 . 0 0 "[ . 1]" 1
130 1 26 ALA H 1 27 TYR H . . 3.650 2.926 2.804 2.974 . 0 0 "[ . 1]" 1
131 1 26 ALA HA 1 29 ALA MB . . 2.610 2.585 2.467 2.648 0.038 9 0 "[ . 1]" 1
132 1 26 ALA MB 1 27 TYR H . . 3.450 2.274 2.165 2.408 . 0 0 "[ . 1]" 1
133 1 27 TYR H 1 27 TYR QB . . 3.250 2.223 2.196 2.238 . 0 0 "[ . 1]" 1
134 1 27 TYR H 1 27 TYR QD . . 3.950 4.124 4.089 4.148 0.198 9 0 "[ . 1]" 1
135 1 27 TYR HA 1 31 LYS H . . 4.390 4.266 4.099 4.394 0.004 7 0 "[ . 1]" 1
136 1 27 TYR QB 1 28 ILE H . . 4.080 2.221 1.979 2.663 . 0 0 "[ . 1]" 1
137 1 27 TYR QD 1 28 ILE MD . . 3.960 3.796 3.450 3.992 0.032 10 0 "[ . 1]" 1
138 1 28 ILE H 1 28 ILE HB . . 3.770 2.569 2.521 2.599 . 0 0 "[ . 1]" 1
139 1 28 ILE H 1 28 ILE MD . . 3.620 3.077 2.938 3.151 . 0 0 "[ . 1]" 1
140 1 28 ILE H 1 28 ILE HG12 . . 4.100 3.621 3.549 3.698 . 0 0 "[ . 1]" 1
141 1 28 ILE H 1 28 ILE HG13 . . 4.100 2.102 2.029 2.205 . 0 0 "[ . 1]" 1
142 1 28 ILE H 1 29 ALA H . . 3.730 2.889 2.728 2.992 . 0 0 "[ . 1]" 1
143 1 28 ILE HA 1 31 LYS H . . 4.350 3.428 3.171 3.725 . 0 0 "[ . 1]" 1
144 1 28 ILE HA 1 31 LYS QB . . 4.010 2.388 1.955 3.946 . 0 0 "[ . 1]" 1
145 1 28 ILE HB 1 29 ALA H . . 3.590 2.340 2.253 2.407 . 0 0 "[ . 1]" 1
146 1 28 ILE MD 1 29 ALA H . . 4.010 4.014 3.932 4.050 0.040 9 0 "[ . 1]" 1
147 1 28 ILE MG 1 29 ALA H . . 4.570 3.197 3.059 3.292 . 0 0 "[ . 1]" 1
148 1 29 ALA H 1 29 ALA MB . . 3.070 2.198 2.119 2.235 . 0 0 "[ . 1]" 1
149 1 29 ALA HA 1 32 ARG QB . . 3.960 3.251 2.442 3.912 . 0 0 "[ . 1]" 1
150 1 29 ALA HA 1 33 TRP H . . 4.240 4.121 3.851 4.245 0.005 3 0 "[ . 1]" 1
151 1 29 ALA MB 1 30 PHE H . . 3.430 2.435 2.211 2.845 . 0 0 "[ . 1]" 1
152 1 30 PHE H 1 30 PHE QB . . 3.250 2.253 2.188 2.300 . 0 0 "[ . 1]" 1
153 1 30 PHE H 1 30 PHE QD . . 4.860 3.398 2.646 4.192 . 0 0 "[ . 1]" 1
154 1 30 PHE H 1 31 LYS H . . 3.470 2.604 2.314 2.823 . 0 0 "[ . 1]" 1
155 1 30 PHE HA 1 33 TRP QB . . 3.880 2.552 1.968 3.141 . 0 0 "[ . 1]" 1
156 1 30 PHE QB 1 31 LYS H . . 3.670 2.820 2.210 3.003 . 0 0 "[ . 1]" 1
157 1 31 LYS H 1 31 LYS QB . . 3.370 2.122 2.047 2.409 . 0 0 "[ . 1]" 1
158 1 31 LYS H 1 31 LYS QD . . 4.310 4.287 3.980 4.365 0.055 4 0 "[ . 1]" 1
159 1 31 LYS H 1 31 LYS QG . . 3.670 3.488 2.291 3.818 0.148 7 0 "[ . 1]" 1
160 1 31 LYS H 1 32 ARG H . . 3.390 2.645 2.348 2.944 . 0 0 "[ . 1]" 1
161 1 31 LYS HA 1 34 ASN H . . 4.450 3.820 3.476 4.200 . 0 0 "[ . 1]" 1
162 1 31 LYS QB 1 32 ARG H . . 3.670 2.708 2.334 3.564 . 0 0 "[ . 1]" 1
163 1 31 LYS QG 1 32 ARG H . . 4.390 3.812 2.322 4.409 0.019 3 0 "[ . 1]" 1
164 1 32 ARG H 1 32 ARG QB . . 3.390 2.214 2.043 2.440 . 0 0 "[ . 1]" 1
165 1 32 ARG H 1 32 ARG QD . . 4.330 4.053 3.582 4.356 0.026 9 0 "[ . 1]" 1
166 1 32 ARG H 1 32 ARG QG . . 3.590 3.064 2.244 3.791 0.201 3 0 "[ . 1]" 1
167 1 32 ARG H 1 33 TRP H . . 3.380 2.499 2.322 2.892 . 0 0 "[ . 1]" 1
168 1 32 ARG HA 1 35 SER H . . 4.550 3.597 3.165 3.918 . 0 0 "[ . 1]" 1
169 1 32 ARG QB 1 33 TRP H . . 3.700 2.714 2.461 2.925 . 0 0 "[ . 1]" 1
170 1 33 TRP H 1 33 TRP QB . . 3.110 2.242 2.172 2.274 . 0 0 "[ . 1]" 1
171 1 33 TRP QB 1 34 ASN H . . 3.800 2.861 2.718 2.999 . 0 0 "[ . 1]" 1
172 1 34 ASN H 1 34 ASN QD . . 4.390 3.975 2.226 4.390 . 0 0 "[ . 1]" 1
173 1 34 ASN H 1 35 SER H . . 4.030 2.628 2.495 2.738 . 0 0 "[ . 1]" 1
174 1 34 ASN HA 1 34 ASN QD . . 4.640 2.987 2.012 3.936 . 0 0 "[ . 1]" 1
175 1 35 SER H 1 35 SER QB . . 3.420 2.315 2.268 2.355 . 0 0 "[ . 1]" 1
176 1 35 SER HA 1 36 SER H . . 3.170 3.269 3.268 3.274 0.104 3 0 "[ . 1]" 1
177 1 35 SER QB 1 36 SER H . . 3.440 3.375 3.367 3.378 . 0 0 "[ . 1]" 1
178 1 37 LYS H 1 37 LYS QG . . 3.800 2.913 2.044 3.898 0.098 1 0 "[ . 1]" 1
179 1 38 GLN H 1 38 GLN QG . . 4.270 3.502 2.106 4.117 . 0 0 "[ . 1]" 1
180 1 40 LYS H 1 40 LYS QD . . 5.500 4.161 3.559 4.553 . 0 0 "[ . 1]" 1
181 1 40 LYS H 1 40 LYS QE . . 5.500 4.828 4.399 5.486 . 0 0 "[ . 1]" 1
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