NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
612599 |
5ui7   |
30230 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5ui7
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 250
_Distance_constraint_stats_list.Viol_count 252
_Distance_constraint_stats_list.Viol_total 64.060
_Distance_constraint_stats_list.Viol_max 0.136
_Distance_constraint_stats_list.Viol_rms 0.0106
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0026
_Distance_constraint_stats_list.Viol_average_violations_only 0.0254
_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 1 GLY 0.110 0.043 7 0 "[ . 1]"
1 2 SER 0.511 0.091 5 0 "[ . 1]"
1 3 ASP 0.641 0.136 3 0 "[ . 1]"
1 4 GLY 0.019 0.019 5 0 "[ . 1]"
1 5 PRO 2.002 0.097 5 0 "[ . 1]"
1 6 ILE 2.340 0.097 5 0 "[ . 1]"
1 7 ILE 0.884 0.050 5 0 "[ . 1]"
1 8 GLU 0.588 0.043 7 0 "[ . 1]"
1 9 PHE 0.788 0.050 5 0 "[ . 1]"
1 10 PHE 0.309 0.043 5 0 "[ . 1]"
1 12 PRO 0.049 0.022 4 0 "[ . 1]"
1 15 VAL 0.042 0.016 3 0 "[ . 1]"
1 16 MET 0.430 0.060 7 0 "[ . 1]"
1 17 HIS 1.268 0.136 3 0 "[ . 1]"
1 18 TYR 1.880 0.091 5 0 "[ . 1]"
1 19 GLY 0.596 0.061 5 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 1 GLY H1 1 1 GLY QA . . 2.400 2.331 2.318 2.342 . 0 0 "[ . 1]" 1
2 1 1 GLY H1 1 2 SER H . . 3.310 2.297 2.030 2.583 . 0 0 "[ . 1]" 1
3 1 1 GLY H1 1 2 SER QB . . 4.800 4.323 3.758 4.802 0.002 1 0 "[ . 1]" 1
4 1 1 GLY H1 1 3 ASP H . . 5.500 4.687 4.296 4.896 . 0 0 "[ . 1]" 1
5 1 1 GLY H1 1 8 GLU HA . . 5.300 5.153 5.050 5.236 . 0 0 "[ . 1]" 1
6 1 1 GLY H1 1 8 GLU HB2 . . 3.920 3.800 3.218 3.963 0.043 7 0 "[ . 1]" 1
7 1 1 GLY H1 1 8 GLU HB3 . . 4.430 4.371 4.046 4.442 0.012 1 0 "[ . 1]" 1
8 1 1 GLY H1 1 8 GLU HG2 . . 4.030 3.180 3.026 3.442 . 0 0 "[ . 1]" 1
9 1 1 GLY H1 1 16 MET HB2 . . 4.340 3.872 3.339 4.138 . 0 0 "[ . 1]" 1
10 1 1 GLY H1 1 16 MET HB3 . . 4.410 3.626 2.802 3.978 . 0 0 "[ . 1]" 1
11 1 1 GLY H1 1 17 HIS HA . . 4.430 4.071 3.986 4.145 . 0 0 "[ . 1]" 1
12 1 1 GLY H1 1 18 TYR H . . 4.970 4.482 4.364 4.984 0.014 3 0 "[ . 1]" 1
13 1 1 GLY H1 1 18 TYR HA . . 5.280 3.746 3.533 4.584 . 0 0 "[ . 1]" 1
14 1 1 GLY H1 1 18 TYR HB3 . . 3.330 2.138 1.939 3.033 . 0 0 "[ . 1]" 1
15 1 1 GLY QA 1 8 GLU HG3 . . 4.140 3.960 3.758 4.157 0.017 3 0 "[ . 1]" 1
16 1 2 SER H 1 2 SER QB . . 3.200 2.813 2.705 2.970 . 0 0 "[ . 1]" 1
17 1 2 SER H 1 3 ASP H . . 4.360 2.838 2.625 3.024 . 0 0 "[ . 1]" 1
18 1 2 SER H 1 16 MET HB2 . . 4.120 3.656 2.992 4.139 0.019 7 0 "[ . 1]" 1
19 1 2 SER HA 1 3 ASP H . . 3.530 3.540 3.523 3.554 0.024 3 0 "[ . 1]" 1
20 1 2 SER QB 1 3 ASP H . . 2.660 2.021 1.930 2.102 . 0 0 "[ . 1]" 1
21 1 2 SER QB 1 3 ASP QB . . 4.450 3.741 3.196 4.040 . 0 0 "[ . 1]" 1
22 1 2 SER QB 1 18 TYR HA . . 3.750 3.487 2.979 3.841 0.091 5 0 "[ . 1]" 1
23 1 3 ASP H 1 4 GLY H . . 4.450 2.622 1.898 4.257 . 0 0 "[ . 1]" 1
24 1 3 ASP H 1 18 TYR HA . . 4.920 3.168 2.829 3.278 . 0 0 "[ . 1]" 1
25 1 3 ASP HA 1 4 GLY HA2 . . 4.900 4.571 4.511 4.698 . 0 0 "[ . 1]" 1
26 1 3 ASP HA 1 17 HIS HB3 . . 3.700 3.590 3.476 3.713 0.013 6 0 "[ . 1]" 1
27 1 3 ASP HA 1 17 HIS HD2 . . 5.500 5.545 5.473 5.636 0.136 3 0 "[ . 1]" 1
28 1 4 GLY H 1 4 GLY HA3 . . 2.930 2.395 2.302 2.875 . 0 0 "[ . 1]" 1
29 1 4 GLY H 1 5 PRO HD3 . . 5.310 5.094 4.898 5.121 . 0 0 "[ . 1]" 1
30 1 4 GLY H 1 17 HIS HB2 . . 2.570 2.109 1.942 2.238 . 0 0 "[ . 1]" 1
31 1 4 GLY H 1 17 HIS HB3 . . 3.160 2.402 2.260 2.602 . 0 0 "[ . 1]" 1
32 1 4 GLY H 1 17 HIS HD2 . . 5.290 4.940 4.436 5.234 . 0 0 "[ . 1]" 1
33 1 4 GLY H 1 18 TYR H . . 4.290 2.732 2.439 3.773 . 0 0 "[ . 1]" 1
34 1 4 GLY HA2 1 5 PRO HB3 . . 5.240 4.970 4.933 4.990 . 0 0 "[ . 1]" 1
35 1 4 GLY HA2 1 5 PRO HG3 . . 4.890 4.771 4.699 4.809 . 0 0 "[ . 1]" 1
36 1 4 GLY HA2 1 17 HIS HB2 . . 4.470 4.394 4.346 4.489 0.019 5 0 "[ . 1]" 1
37 1 4 GLY HA2 1 17 HIS HB3 . . 4.630 4.140 4.087 4.200 . 0 0 "[ . 1]" 1
38 1 4 GLY HA2 1 18 TYR H . . 5.220 4.342 4.285 4.416 . 0 0 "[ . 1]" 1
39 1 4 GLY HA2 1 18 TYR HA . . 4.650 4.193 4.120 4.394 . 0 0 "[ . 1]" 1
40 1 4 GLY HA3 1 5 PRO HD3 . . 3.290 3.112 3.068 3.196 . 0 0 "[ . 1]" 1
41 1 4 GLY HA3 1 17 HIS HA . . 5.500 5.160 5.036 5.295 . 0 0 "[ . 1]" 1
42 1 4 GLY HA3 1 18 TYR H . . 3.710 2.805 2.709 2.884 . 0 0 "[ . 1]" 1
43 1 4 GLY HA3 1 18 TYR QD . . 5.040 4.783 4.704 4.841 . 0 0 "[ . 1]" 1
44 1 5 PRO HA 1 17 HIS HD2 . . 4.350 4.259 4.191 4.326 . 0 0 "[ . 1]" 1
45 1 5 PRO HB3 1 6 ILE H . . 4.270 4.263 4.257 4.279 0.009 3 0 "[ . 1]" 1
46 1 5 PRO HB3 1 6 ILE HG12 . . 5.350 5.194 5.139 5.223 . 0 0 "[ . 1]" 1
47 1 5 PRO HB3 1 6 ILE MG . . 4.990 4.744 4.678 4.814 . 0 0 "[ . 1]" 1
48 1 5 PRO HD2 1 6 ILE H . . 2.840 2.686 2.683 2.697 . 0 0 "[ . 1]" 1
49 1 5 PRO HD2 1 6 ILE MD . . 4.240 4.243 4.216 4.262 0.022 3 0 "[ . 1]" 1
50 1 5 PRO HD2 1 6 ILE HG12 . . 3.560 3.116 3.095 3.132 . 0 0 "[ . 1]" 1
51 1 5 PRO HD2 1 18 TYR H . . 5.500 4.237 4.169 4.299 . 0 0 "[ . 1]" 1
52 1 5 PRO HD2 1 18 TYR HA . . 4.760 4.723 4.632 4.788 0.028 1 0 "[ . 1]" 1
53 1 5 PRO HD2 1 19 GLY H . . 4.420 4.455 4.418 4.481 0.061 5 0 "[ . 1]" 1
54 1 5 PRO HD3 1 6 ILE H . . 3.890 3.863 3.860 3.870 . 0 0 "[ . 1]" 1
55 1 5 PRO HD3 1 6 ILE MD . . 5.500 5.571 5.558 5.579 0.079 8 0 "[ . 1]" 1
56 1 5 PRO HD3 1 6 ILE HG12 . . 4.740 4.658 4.638 4.670 . 0 0 "[ . 1]" 1
57 1 5 PRO HG2 1 6 ILE H . . 2.710 2.651 2.635 2.691 . 0 0 "[ . 1]" 1
58 1 5 PRO HG2 1 6 ILE MD . . 3.410 3.486 3.449 3.507 0.097 5 0 "[ . 1]" 1
59 1 5 PRO HG2 1 6 ILE HG12 . . 2.660 2.535 2.482 2.566 . 0 0 "[ . 1]" 1
60 1 5 PRO HG2 1 6 ILE MG . . 3.100 2.991 2.948 3.034 . 0 0 "[ . 1]" 1
61 1 5 PRO HG3 1 6 ILE H . . 4.210 4.090 4.079 4.120 . 0 0 "[ . 1]" 1
62 1 6 ILE H 1 6 ILE MD . . 3.670 3.634 3.620 3.652 . 0 0 "[ . 1]" 1
63 1 6 ILE H 1 6 ILE HG12 . . 2.640 1.913 1.895 1.937 . 0 0 "[ . 1]" 1
64 1 6 ILE H 1 6 ILE HG13 . . 2.850 2.736 2.691 2.760 . 0 0 "[ . 1]" 1
65 1 6 ILE H 1 6 ILE MG . . 3.260 3.110 3.078 3.138 . 0 0 "[ . 1]" 1
66 1 6 ILE H 1 7 ILE H . . 4.580 4.507 4.499 4.514 . 0 0 "[ . 1]" 1
67 1 6 ILE H 1 17 HIS HA . . 5.200 5.097 5.028 5.202 0.002 1 0 "[ . 1]" 1
68 1 6 ILE H 1 17 HIS HB3 . . 3.490 3.466 3.406 3.514 0.024 5 0 "[ . 1]" 1
69 1 6 ILE H 1 17 HIS HD2 . . 3.900 3.906 3.854 3.941 0.041 7 0 "[ . 1]" 1
70 1 6 ILE H 1 18 TYR H . . 3.240 3.182 3.140 3.222 . 0 0 "[ . 1]" 1
71 1 6 ILE H 1 18 TYR QD . . 4.540 4.513 4.456 4.556 0.016 4 0 "[ . 1]" 1
72 1 6 ILE H 1 18 TYR QE . . 5.160 5.180 5.085 5.215 0.055 5 0 "[ . 1]" 1
73 1 6 ILE HA 1 6 ILE HG12 . . 3.720 3.595 3.584 3.600 . 0 0 "[ . 1]" 1
74 1 6 ILE HA 1 6 ILE MG . . 2.400 2.121 2.081 2.172 . 0 0 "[ . 1]" 1
75 1 6 ILE HA 1 7 ILE H . . 2.400 2.306 2.285 2.344 . 0 0 "[ . 1]" 1
76 1 6 ILE HA 1 7 ILE HA . . 4.500 4.343 4.340 4.354 . 0 0 "[ . 1]" 1
77 1 6 ILE HA 1 7 ILE HB . . 4.760 4.713 4.686 4.731 . 0 0 "[ . 1]" 1
78 1 6 ILE HA 1 7 ILE HG13 . . 4.030 3.602 3.567 3.625 . 0 0 "[ . 1]" 1
79 1 6 ILE HA 1 17 HIS HB3 . . 4.890 4.687 4.636 4.783 . 0 0 "[ . 1]" 1
80 1 6 ILE HA 1 17 HIS HD2 . . 4.000 3.325 3.208 3.509 . 0 0 "[ . 1]" 1
81 1 6 ILE HA 1 18 TYR QD . . 5.500 5.294 5.265 5.337 . 0 0 "[ . 1]" 1
82 1 6 ILE HA 1 18 TYR QE . . 5.140 5.082 4.858 5.139 . 0 0 "[ . 1]" 1
83 1 6 ILE HB 1 7 ILE H . . 2.700 2.640 2.534 2.700 . 0 0 "[ . 1]" 1
84 1 6 ILE HB 1 9 PHE QE . . 4.840 3.240 3.056 3.462 . 0 0 "[ . 1]" 1
85 1 6 ILE HB 1 9 PHE HZ . . 5.500 5.043 4.547 5.292 . 0 0 "[ . 1]" 1
86 1 6 ILE HB 1 18 TYR QE . . 3.040 3.005 2.754 3.048 0.008 7 0 "[ . 1]" 1
87 1 6 ILE MD 1 6 ILE MG . . 2.460 1.989 1.910 2.038 . 0 0 "[ . 1]" 1
88 1 6 ILE MD 1 7 ILE H . . 4.720 4.684 4.598 4.734 0.014 4 0 "[ . 1]" 1
89 1 6 ILE MD 1 9 PHE QE . . 5.500 3.844 3.706 4.131 . 0 0 "[ . 1]" 1
90 1 6 ILE MD 1 9 PHE HZ . . 5.500 4.311 3.894 4.650 . 0 0 "[ . 1]" 1
91 1 6 ILE MD 1 18 TYR H . . 4.780 4.626 4.562 4.697 . 0 0 "[ . 1]" 1
92 1 6 ILE MD 1 18 TYR HB2 . . 5.270 5.177 4.913 5.243 . 0 0 "[ . 1]" 1
93 1 6 ILE MD 1 18 TYR HB3 . . 5.500 5.481 5.290 5.534 0.034 1 0 "[ . 1]" 1
94 1 6 ILE MD 1 18 TYR QD . . 3.780 3.648 3.428 3.701 . 0 0 "[ . 1]" 1
95 1 6 ILE MD 1 18 TYR QE . . 3.040 2.873 2.653 2.926 . 0 0 "[ . 1]" 1
96 1 6 ILE MD 1 19 GLY H . . 5.220 4.723 4.615 4.765 . 0 0 "[ . 1]" 1
97 1 6 ILE HG12 1 7 ILE H . . 4.920 4.919 4.871 4.942 0.022 4 0 "[ . 1]" 1
98 1 6 ILE HG12 1 18 TYR H . . 4.430 3.969 3.915 4.021 . 0 0 "[ . 1]" 1
99 1 6 ILE HG12 1 18 TYR QD . . 4.450 4.348 4.293 4.391 . 0 0 "[ . 1]" 1
100 1 6 ILE HG12 1 18 TYR QE . . 4.440 4.390 4.318 4.444 0.004 7 0 "[ . 1]" 1
101 1 6 ILE HG13 1 17 HIS HB3 . . 5.460 4.602 4.578 4.654 . 0 0 "[ . 1]" 1
102 1 6 ILE HG13 1 18 TYR H . . 3.440 3.190 3.109 3.271 . 0 0 "[ . 1]" 1
103 1 6 ILE HG13 1 18 TYR QD . . 3.090 2.845 2.793 2.896 . 0 0 "[ . 1]" 1
104 1 6 ILE MG 1 9 PHE QE . . 5.460 3.820 3.563 3.945 . 0 0 "[ . 1]" 1
105 1 6 ILE MG 1 9 PHE HZ . . 5.500 4.902 4.396 5.140 . 0 0 "[ . 1]" 1
106 1 7 ILE H 1 7 ILE HB . . 2.550 2.485 2.474 2.496 . 0 0 "[ . 1]" 1
107 1 7 ILE H 1 7 ILE MD . . 4.290 3.384 3.325 3.429 . 0 0 "[ . 1]" 1
108 1 7 ILE H 1 7 ILE HG13 . . 2.750 2.478 2.432 2.584 . 0 0 "[ . 1]" 1
109 1 7 ILE H 1 7 ILE MG . . 4.060 3.777 3.773 3.784 . 0 0 "[ . 1]" 1
110 1 7 ILE H 1 8 GLU H . . 5.500 4.576 4.552 4.588 . 0 0 "[ . 1]" 1
111 1 7 ILE H 1 17 HIS HA . . 4.820 4.613 4.576 4.661 . 0 0 "[ . 1]" 1
112 1 7 ILE H 1 17 HIS HD2 . . 3.810 3.624 3.512 3.824 0.014 3 0 "[ . 1]" 1
113 1 7 ILE H 1 18 TYR H . . 5.500 4.991 4.945 5.020 . 0 0 "[ . 1]" 1
114 1 7 ILE H 1 18 TYR QD . . 5.130 4.613 4.523 4.655 . 0 0 "[ . 1]" 1
115 1 7 ILE H 1 18 TYR QE . . 4.610 4.116 3.841 4.215 . 0 0 "[ . 1]" 1
116 1 7 ILE HA 1 7 ILE HG12 . . 2.980 2.759 2.727 2.816 . 0 0 "[ . 1]" 1
117 1 7 ILE HA 1 7 ILE HG13 . . 3.290 2.723 2.663 2.747 . 0 0 "[ . 1]" 1
118 1 7 ILE HA 1 7 ILE MG . . 2.620 2.403 2.399 2.407 . 0 0 "[ . 1]" 1
119 1 7 ILE HA 1 8 GLU H . . 2.450 2.228 2.211 2.241 . 0 0 "[ . 1]" 1
120 1 7 ILE HA 1 8 GLU HB2 . . 4.680 4.545 4.501 4.595 . 0 0 "[ . 1]" 1
121 1 7 ILE HA 1 8 GLU HG3 . . 4.640 4.012 3.923 4.099 . 0 0 "[ . 1]" 1
122 1 7 ILE HA 1 9 PHE H . . 5.500 5.501 5.409 5.546 0.046 5 0 "[ . 1]" 1
123 1 7 ILE HA 1 17 HIS HB2 . . 5.500 4.419 4.378 4.473 . 0 0 "[ . 1]" 1
124 1 7 ILE HA 1 17 HIS HB3 . . 4.060 3.433 3.353 3.521 . 0 0 "[ . 1]" 1
125 1 7 ILE HA 1 17 HIS HD2 . . 3.330 3.216 3.158 3.320 . 0 0 "[ . 1]" 1
126 1 7 ILE HA 1 18 TYR H . . 3.930 3.669 3.623 3.695 . 0 0 "[ . 1]" 1
127 1 7 ILE HA 1 18 TYR QD . . 3.980 3.465 3.322 3.540 . 0 0 "[ . 1]" 1
128 1 7 ILE HA 1 18 TYR QE . . 4.690 4.363 4.169 4.432 . 0 0 "[ . 1]" 1
129 1 7 ILE HB 1 7 ILE HG13 . . 2.690 2.624 2.607 2.657 . 0 0 "[ . 1]" 1
130 1 7 ILE HB 1 8 GLU H . . 4.100 3.960 3.924 4.007 . 0 0 "[ . 1]" 1
131 1 7 ILE HB 1 9 PHE H . . 5.500 5.047 4.986 5.114 . 0 0 "[ . 1]" 1
132 1 7 ILE HB 1 9 PHE QE . . 5.390 4.745 4.614 4.915 . 0 0 "[ . 1]" 1
133 1 7 ILE HB 1 17 HIS HA . . 5.100 4.953 4.942 4.970 . 0 0 "[ . 1]" 1
134 1 7 ILE HB 1 17 HIS HD2 . . 4.840 4.836 4.785 4.874 0.034 3 0 "[ . 1]" 1
135 1 7 ILE MD 1 17 HIS HD2 . . 3.970 3.951 3.809 3.982 0.012 7 0 "[ . 1]" 1
136 1 7 ILE HG12 1 17 HIS HD2 . . 3.330 3.344 3.330 3.365 0.035 7 0 "[ . 1]" 1
137 1 7 ILE HG12 1 17 HIS HE1 . . 3.870 3.320 3.277 3.363 . 0 0 "[ . 1]" 1
138 1 7 ILE HG13 1 8 GLU H . . 4.880 4.734 4.696 4.759 . 0 0 "[ . 1]" 1
139 1 7 ILE HG13 1 17 HIS HA . . 5.390 4.353 4.207 4.388 . 0 0 "[ . 1]" 1
140 1 7 ILE HG13 1 17 HIS HD2 . . 3.280 2.514 2.420 2.548 . 0 0 "[ . 1]" 1
141 1 7 ILE MG 1 8 GLU H . . 3.200 2.246 2.198 2.312 . 0 0 "[ . 1]" 1
142 1 7 ILE MG 1 8 GLU HA . . 3.990 3.861 3.834 3.891 . 0 0 "[ . 1]" 1
143 1 7 ILE MG 1 9 PHE H . . 3.990 4.015 4.003 4.033 0.043 7 0 "[ . 1]" 1
144 1 7 ILE MG 1 9 PHE HA . . 4.000 3.867 3.814 3.893 . 0 0 "[ . 1]" 1
145 1 7 ILE MG 1 9 PHE QB . . 4.840 3.690 3.625 3.766 . 0 0 "[ . 1]" 1
146 1 7 ILE MG 1 9 PHE QD . . 4.420 3.661 3.630 3.740 . 0 0 "[ . 1]" 1
147 1 7 ILE MG 1 9 PHE QE . . 5.280 5.293 5.274 5.330 0.050 5 0 "[ . 1]" 1
148 1 7 ILE MG 1 17 HIS HA . . 3.800 3.385 3.336 3.418 . 0 0 "[ . 1]" 1
149 1 7 ILE MG 1 18 TYR H . . 5.500 5.371 5.334 5.391 . 0 0 "[ . 1]" 1
150 1 7 ILE MG 1 18 TYR QD . . 4.750 4.651 4.572 4.698 . 0 0 "[ . 1]" 1
151 1 7 ILE MG 1 18 TYR QE . . 4.970 4.815 4.746 4.855 . 0 0 "[ . 1]" 1
152 1 8 GLU H 1 8 GLU HB2 . . 3.110 2.346 2.304 2.402 . 0 0 "[ . 1]" 1
153 1 8 GLU H 1 8 GLU HB3 . . 3.680 3.578 3.565 3.591 . 0 0 "[ . 1]" 1
154 1 8 GLU H 1 8 GLU HG2 . . 4.160 3.698 3.569 3.775 . 0 0 "[ . 1]" 1
155 1 8 GLU H 1 17 HIS HA . . 2.930 2.434 2.373 2.493 . 0 0 "[ . 1]" 1
156 1 8 GLU H 1 17 HIS HB2 . . 5.500 5.423 5.339 5.470 . 0 0 "[ . 1]" 1
157 1 8 GLU H 1 18 TYR H . . 4.590 4.433 4.367 4.499 . 0 0 "[ . 1]" 1
158 1 8 GLU H 1 18 TYR QD . . 3.990 3.236 3.049 3.332 . 0 0 "[ . 1]" 1
159 1 8 GLU HA 1 8 GLU HB3 . . 2.670 2.546 2.512 2.573 . 0 0 "[ . 1]" 1
160 1 8 GLU HA 1 8 GLU HG3 . . 3.070 3.008 2.935 3.078 0.008 3 0 "[ . 1]" 1
161 1 8 GLU HA 1 9 PHE QD . . 4.630 4.068 3.888 4.395 . 0 0 "[ . 1]" 1
162 1 8 GLU HA 1 9 PHE QE . . 5.190 4.847 4.674 5.103 . 0 0 "[ . 1]" 1
163 1 8 GLU HA 1 10 PHE QE . . 4.780 2.400 2.169 2.760 . 0 0 "[ . 1]" 1
164 1 8 GLU HA 1 10 PHE HZ . . 4.820 4.020 3.797 4.284 . 0 0 "[ . 1]" 1
165 1 8 GLU HA 1 17 HIS HA . . 5.240 4.610 4.487 4.753 . 0 0 "[ . 1]" 1
166 1 8 GLU HA 1 18 TYR QD . . 3.000 2.966 2.848 3.015 0.015 10 0 "[ . 1]" 1
167 1 8 GLU HA 1 18 TYR QE . . 2.740 2.621 2.568 2.689 . 0 0 "[ . 1]" 1
168 1 8 GLU HB2 1 17 HIS HA . . 4.420 4.090 3.968 4.206 . 0 0 "[ . 1]" 1
169 1 8 GLU HB2 1 18 TYR HB3 . . 5.050 4.522 4.450 4.577 . 0 0 "[ . 1]" 1
170 1 8 GLU HB2 1 18 TYR QD . . 4.370 4.261 4.200 4.304 . 0 0 "[ . 1]" 1
171 1 8 GLU HB2 1 18 TYR QE . . 5.240 5.231 5.179 5.257 0.017 5 0 "[ . 1]" 1
172 1 8 GLU HB3 1 8 GLU HG2 . . 2.830 2.468 2.438 2.484 . 0 0 "[ . 1]" 1
173 1 8 GLU HB3 1 9 PHE H . . 3.880 3.804 3.771 3.866 . 0 0 "[ . 1]" 1
174 1 8 GLU HB3 1 10 PHE QE . . 4.880 3.137 2.800 3.368 . 0 0 "[ . 1]" 1
175 1 8 GLU HB3 1 10 PHE HZ . . 4.810 3.246 2.897 3.545 . 0 0 "[ . 1]" 1
176 1 8 GLU HB3 1 17 HIS HA . . 5.500 5.379 5.281 5.466 . 0 0 "[ . 1]" 1
177 1 8 GLU HB3 1 18 TYR HB3 . . 4.910 4.650 4.631 4.673 . 0 0 "[ . 1]" 1
178 1 8 GLU HB3 1 18 TYR QD . . 4.440 4.462 4.404 4.476 0.036 6 0 "[ . 1]" 1
179 1 8 GLU HB3 1 18 TYR QE . . 5.160 4.928 4.896 4.979 . 0 0 "[ . 1]" 1
180 1 8 GLU HG2 1 9 PHE H . . 4.670 4.477 4.395 4.536 . 0 0 "[ . 1]" 1
181 1 8 GLU HG2 1 10 PHE QD . . 4.840 4.260 4.113 4.434 . 0 0 "[ . 1]" 1
182 1 8 GLU HG2 1 10 PHE QE . . 4.910 2.259 2.086 2.534 . 0 0 "[ . 1]" 1
183 1 8 GLU HG2 1 10 PHE HZ . . 4.480 2.238 2.080 2.465 . 0 0 "[ . 1]" 1
184 1 8 GLU HG2 1 18 TYR HB2 . . 3.740 3.646 3.618 3.700 . 0 0 "[ . 1]" 1
185 1 8 GLU HG2 1 18 TYR QD . . 2.820 2.677 2.564 2.826 0.006 1 0 "[ . 1]" 1
186 1 8 GLU HG2 1 18 TYR QE . . 3.890 3.690 3.642 3.846 . 0 0 "[ . 1]" 1
187 1 8 GLU HG3 1 9 PHE H . . 5.330 5.140 5.087 5.188 . 0 0 "[ . 1]" 1
188 1 8 GLU HG3 1 17 HIS HA . . 3.200 2.918 2.793 2.987 . 0 0 "[ . 1]" 1
189 1 8 GLU HG3 1 18 TYR H . . 3.940 3.712 3.644 3.792 . 0 0 "[ . 1]" 1
190 1 8 GLU HG3 1 18 TYR HB3 . . 3.510 2.221 2.131 2.297 . 0 0 "[ . 1]" 1
191 1 8 GLU HG3 1 18 TYR QD . . 2.820 2.392 2.318 2.424 . 0 0 "[ . 1]" 1
192 1 8 GLU HG3 1 18 TYR QE . . 4.190 4.207 4.194 4.227 0.037 7 0 "[ . 1]" 1
193 1 9 PHE H 1 9 PHE QB . . 3.160 2.976 2.961 2.984 . 0 0 "[ . 1]" 1
194 1 9 PHE H 1 9 PHE QD . . 2.990 2.758 2.612 2.950 . 0 0 "[ . 1]" 1
195 1 9 PHE H 1 9 PHE QE . . 4.430 3.898 3.811 3.990 . 0 0 "[ . 1]" 1
196 1 9 PHE H 1 10 PHE HB3 . . 4.470 4.437 4.316 4.512 0.042 7 0 "[ . 1]" 1
197 1 9 PHE H 1 10 PHE QD . . 4.900 2.699 2.446 3.102 . 0 0 "[ . 1]" 1
198 1 9 PHE H 1 18 TYR QE . . 3.720 3.451 3.220 3.621 . 0 0 "[ . 1]" 1
199 1 9 PHE HA 1 9 PHE HB2 . . 2.970 2.576 2.568 2.590 . 0 0 "[ . 1]" 1
200 1 9 PHE HA 1 9 PHE QB . . 2.460 2.177 2.175 2.178 . 0 0 "[ . 1]" 1
201 1 9 PHE HA 1 9 PHE HB3 . . 2.970 2.348 2.338 2.354 . 0 0 "[ . 1]" 1
202 1 9 PHE HA 1 9 PHE QD . . 3.780 3.702 3.683 3.713 . 0 0 "[ . 1]" 1
203 1 9 PHE QD 1 10 PHE HB3 . . 4.060 3.965 3.631 4.079 0.019 3 0 "[ . 1]" 1
204 1 9 PHE QD 1 18 TYR QE . . 4.100 3.916 3.806 4.062 . 0 0 "[ . 1]" 1
205 1 9 PHE QE 1 10 PHE HB3 . . 4.880 4.802 4.381 4.923 0.043 5 0 "[ . 1]" 1
206 1 9 PHE QE 1 10 PHE QD . . 4.490 4.361 4.170 4.498 0.008 6 0 "[ . 1]" 1
207 1 9 PHE QE 1 18 TYR QE . . 4.260 3.418 3.215 3.655 . 0 0 "[ . 1]" 1
208 1 9 PHE HZ 1 10 PHE QD . . 5.420 5.314 5.125 5.435 0.015 3 0 "[ . 1]" 1
209 1 9 PHE HZ 1 18 TYR QE . . 5.000 4.529 4.370 4.699 . 0 0 "[ . 1]" 1
210 1 10 PHE HA 1 10 PHE HB3 . . 2.710 2.371 2.357 2.395 . 0 0 "[ . 1]" 1
211 1 10 PHE HA 1 10 PHE QD . . 3.910 3.705 3.680 3.723 . 0 0 "[ . 1]" 1
212 1 10 PHE QD 1 12 PRO HB3 . . 4.250 3.885 3.477 4.272 0.022 4 0 "[ . 1]" 1
213 1 10 PHE QE 1 12 PRO HB2 . . 4.960 4.128 3.578 4.739 . 0 0 "[ . 1]" 1
214 1 10 PHE QE 1 12 PRO HB3 . . 3.950 2.699 2.072 3.393 . 0 0 "[ . 1]" 1
215 1 10 PHE QE 1 12 PRO QD . . 5.210 4.136 3.806 4.553 . 0 0 "[ . 1]" 1
216 1 10 PHE QE 1 18 TYR QE . . 4.660 3.002 2.889 3.308 . 0 0 "[ . 1]" 1
217 1 10 PHE HZ 1 12 PRO HB2 . . 5.500 5.031 4.668 5.506 0.006 8 0 "[ . 1]" 1
218 1 10 PHE HZ 1 12 PRO HB3 . . 4.310 3.532 3.197 3.983 . 0 0 "[ . 1]" 1
219 1 15 VAL HA 1 16 MET H . . 3.190 2.253 2.161 2.383 . 0 0 "[ . 1]" 1
220 1 15 VAL HA 1 16 MET HA . . 5.480 4.340 4.322 4.360 . 0 0 "[ . 1]" 1
221 1 15 VAL HA 1 16 MET QG . . 4.970 4.746 4.308 4.986 0.016 3 0 "[ . 1]" 1
222 1 15 VAL QG 1 16 MET QG . . 4.660 3.755 3.269 4.141 . 0 0 "[ . 1]" 1
223 1 16 MET H 1 16 MET HB2 . . 2.830 2.863 2.849 2.890 0.060 7 0 "[ . 1]" 1
224 1 16 MET H 1 16 MET QG . . 3.960 3.780 3.479 3.967 0.007 10 0 "[ . 1]" 1
225 1 16 MET HA 1 16 MET ME . . 4.370 3.726 2.067 4.346 . 0 0 "[ . 1]" 1
226 1 16 MET HB2 1 16 MET ME . . 4.070 3.312 2.036 4.059 . 0 0 "[ . 1]" 1
227 1 16 MET ME 1 16 MET QG . . 3.510 2.204 2.022 2.434 . 0 0 "[ . 1]" 1
228 1 17 HIS HA 1 17 HIS HB3 . . 2.590 2.504 2.501 2.508 . 0 0 "[ . 1]" 1
229 1 17 HIS HA 1 17 HIS HE1 . . 5.500 5.254 5.207 5.284 . 0 0 "[ . 1]" 1
230 1 17 HIS HA 1 18 TYR HB3 . . 4.250 4.065 4.038 4.087 . 0 0 "[ . 1]" 1
231 1 17 HIS HA 1 18 TYR QD . . 3.260 3.034 2.986 3.096 . 0 0 "[ . 1]" 1
232 1 17 HIS HA 1 18 TYR QE . . 5.090 4.895 4.826 4.983 . 0 0 "[ . 1]" 1
233 1 17 HIS HB2 1 18 TYR H . . 3.390 3.245 3.165 3.374 . 0 0 "[ . 1]" 1
234 1 17 HIS HB2 1 18 TYR QD . . 5.360 5.181 5.147 5.242 . 0 0 "[ . 1]" 1
235 1 17 HIS HB3 1 17 HIS HD2 . . 2.860 2.700 2.693 2.708 . 0 0 "[ . 1]" 1
236 1 17 HIS HD2 1 18 TYR H . . 4.130 4.154 4.136 4.175 0.045 5 0 "[ . 1]" 1
237 1 18 TYR H 1 18 TYR HB2 . . 4.150 4.072 4.054 4.083 . 0 0 "[ . 1]" 1
238 1 18 TYR H 1 18 TYR QD . . 2.670 2.454 2.365 2.578 . 0 0 "[ . 1]" 1
239 1 18 TYR H 1 18 TYR QE . . 4.800 4.446 4.373 4.511 . 0 0 "[ . 1]" 1
240 1 18 TYR H 1 19 GLY H . . 4.380 4.364 4.360 4.369 . 0 0 "[ . 1]" 1
241 1 18 TYR H 1 19 GLY QA . . 4.830 4.493 4.412 4.637 . 0 0 "[ . 1]" 1
242 1 18 TYR HA 1 18 TYR HB2 . . 2.780 2.350 2.341 2.357 . 0 0 "[ . 1]" 1
243 1 18 TYR HA 1 18 TYR HB3 . . 2.650 2.572 2.562 2.582 . 0 0 "[ . 1]" 1
244 1 18 TYR HA 1 18 TYR QD . . 3.740 3.698 3.689 3.716 . 0 0 "[ . 1]" 1
245 1 18 TYR HA 1 19 GLY H . . 2.930 2.513 2.474 2.534 . 0 0 "[ . 1]" 1
246 1 18 TYR HB2 1 19 GLY H . . 2.680 2.362 2.319 2.413 . 0 0 "[ . 1]" 1
247 1 18 TYR QD 1 19 GLY H . . 3.060 3.085 3.069 3.105 0.045 5 0 "[ . 1]" 1
248 1 18 TYR QD 1 19 GLY QA . . 4.110 3.756 3.363 4.111 0.001 5 0 "[ . 1]" 1
249 1 18 TYR QE 1 19 GLY H . . 5.180 4.930 4.901 5.006 . 0 0 "[ . 1]" 1
250 1 19 GLY H 1 19 GLY QA . . 2.340 2.262 2.202 2.313 . 0 0 "[ . 1]" 1
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