NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
443782 |
2kfq   |
16187 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kfq
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 231
_Distance_constraint_stats_list.Viol_count 194
_Distance_constraint_stats_list.Viol_total 118.525
_Distance_constraint_stats_list.Viol_max 0.284
_Distance_constraint_stats_list.Viol_rms 0.0224
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0051
_Distance_constraint_stats_list.Viol_average_violations_only 0.0611
_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 TYR 0.012 0.012 1 0 "[ . 1]"
1 2 ALA 0.001 0.001 2 0 "[ . 1]"
1 3 PHE 0.134 0.121 9 0 "[ . 1]"
1 4 ALA 0.287 0.121 9 0 "[ . 1]"
1 5 CYS 0.693 0.093 9 0 "[ . 1]"
1 6 PRO 0.527 0.093 9 0 "[ . 1]"
1 7 ALA 0.047 0.047 7 0 "[ . 1]"
1 8 CYS 0.049 0.047 7 0 "[ . 1]"
1 9 PRO 0.290 0.042 3 0 "[ . 1]"
1 10 LYS 0.299 0.048 3 0 "[ . 1]"
1 11 ARG 0.116 0.035 2 0 "[ . 1]"
1 12 PHE 1.831 0.091 4 0 "[ . 1]"
1 13 MET 1.964 0.175 3 0 "[ . 1]"
1 14 ARG 1.028 0.203 3 0 "[ . 1]"
1 15 SER 0.242 0.047 8 0 "[ . 1]"
1 16 ASP 0.998 0.118 10 0 "[ . 1]"
1 17 ALA 0.758 0.143 4 0 "[ . 1]"
1 18 LEU 0.758 0.143 4 0 "[ . 1]"
1 19 SER 1.573 0.119 7 0 "[ . 1]"
1 20 LYS 0.025 0.024 6 0 "[ . 1]"
1 21 HIS 0.464 0.170 3 0 "[ . 1]"
1 22 ILE 0.036 0.031 10 0 "[ . 1]"
1 23 LYS 1.507 0.234 10 0 "[ . 1]"
1 24 THR 3.552 0.284 3 0 "[ . 1]"
1 25 ALA 2.338 0.284 3 0 "[ . 1]"
1 26 PHE 1.537 0.133 4 0 "[ . 1]"
1 27 ILE 0.084 0.060 7 0 "[ . 1]"
1 28 VAL 0.125 0.060 7 0 "[ . 1]"
1 29 VAL 0.168 0.063 5 0 "[ . 1]"
1 30 ALA 0.578 0.118 10 0 "[ . 1]"
1 31 LEU 0.411 0.118 10 0 "[ . 1]"
1 32 GLY 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 1 TYR HA 1 2 ALA H . . 3.360 2.366 2.188 2.755 . 0 0 "[ . 1]" 1
2 1 1 TYR HA 1 2 ALA MB . . 6.530 3.957 3.721 4.205 . 0 0 "[ . 1]" 1
3 1 1 TYR HA 1 3 PHE H . . 5.100 4.125 3.134 5.112 0.012 1 0 "[ . 1]" 1
4 1 1 TYR HA 1 3 PHE QD . . 7.620 5.452 2.790 6.693 . 0 0 "[ . 1]" 1
5 1 1 TYR QB 1 2 ALA H . . 5.600 3.461 1.944 4.069 . 0 0 "[ . 1]" 1
6 1 1 TYR QB 1 2 ALA MB . . 7.400 4.615 3.824 5.089 . 0 0 "[ . 1]" 1
7 1 1 TYR QD 1 2 ALA H . . 7.580 3.296 2.865 4.034 . 0 0 "[ . 1]" 1
8 1 1 TYR QD 1 2 ALA HA . . 7.170 4.051 3.215 4.838 . 0 0 "[ . 1]" 1
9 1 1 TYR QD 1 2 ALA MB . . 8.670 4.673 3.906 5.024 . 0 0 "[ . 1]" 1
10 1 1 TYR QD 1 3 PHE H . . 7.640 3.529 2.117 4.862 . 0 0 "[ . 1]" 1
11 1 1 TYR QD 1 3 PHE HA . . 7.140 4.657 2.902 5.756 . 0 0 "[ . 1]" 1
12 1 1 TYR QD 1 3 PHE QD . . 9.760 4.753 2.836 6.307 . 0 0 "[ . 1]" 1
13 1 1 TYR QD 1 3 PHE QE . . 9.760 5.769 2.817 7.411 . 0 0 "[ . 1]" 1
14 1 1 TYR QD 1 4 ALA MB . . 8.670 5.271 2.711 6.528 . 0 0 "[ . 1]" 1
15 1 1 TYR QD 1 5 CYS H . . 5.720 4.446 2.564 5.392 . 0 0 "[ . 1]" 1
16 1 1 TYR QE 1 2 ALA H . . 7.630 4.823 3.876 5.530 . 0 0 "[ . 1]" 1
17 1 1 TYR QE 1 2 ALA HA . . 7.230 5.303 3.974 5.910 . 0 0 "[ . 1]" 1
18 1 1 TYR QE 1 2 ALA MB . . 8.660 5.739 4.741 6.268 . 0 0 "[ . 1]" 1
19 1 1 TYR QE 1 3 PHE HA . . 7.630 4.199 2.551 5.769 . 0 0 "[ . 1]" 1
20 1 1 TYR QE 1 3 PHE HB3 . . 7.630 4.728 2.318 6.486 . 0 0 "[ . 1]" 1
21 1 1 TYR QE 1 4 ALA MB . . 8.660 4.192 1.868 5.371 . 0 0 "[ . 1]" 1
22 1 1 TYR QE 1 5 CYS H . . 5.830 4.530 2.198 5.487 . 0 0 "[ . 1]" 1
23 1 2 ALA H 1 3 PHE H . . 3.330 2.390 1.883 3.331 0.001 2 0 "[ . 1]" 1
24 1 2 ALA H 1 3 PHE HA . . 5.280 4.366 3.841 4.785 . 0 0 "[ . 1]" 1
25 1 2 ALA H 1 3 PHE HB3 . . 5.500 4.559 3.569 5.319 . 0 0 "[ . 1]" 1
26 1 2 ALA MB 1 3 PHE H . . 6.530 3.045 2.270 3.791 . 0 0 "[ . 1]" 1
27 1 2 ALA MB 1 3 PHE HA . . 5.540 4.253 4.013 4.363 . 0 0 "[ . 1]" 1
28 1 2 ALA MB 1 3 PHE HB3 . . 6.530 4.131 3.269 5.312 . 0 0 "[ . 1]" 1
29 1 2 ALA MB 1 5 CYS HB3 . . 6.530 5.229 4.782 5.440 . 0 0 "[ . 1]" 1
30 1 3 PHE H 1 3 PHE HB2 . . 4.110 3.575 2.709 3.968 . 0 0 "[ . 1]" 1
31 1 3 PHE H 1 4 ALA H . . 3.920 2.476 1.906 4.041 0.121 9 0 "[ . 1]" 1
32 1 3 PHE H 1 6 PRO QG . . 6.380 4.979 2.667 5.740 . 0 0 "[ . 1]" 1
33 1 3 PHE HA 1 4 ALA MB . . 5.230 4.207 4.060 4.375 . 0 0 "[ . 1]" 1
34 1 3 PHE HA 1 5 CYS H . . 5.500 5.108 4.647 5.490 . 0 0 "[ . 1]" 1
35 1 3 PHE QD 1 4 ALA H . . 7.620 2.880 1.948 4.320 . 0 0 "[ . 1]" 1
36 1 3 PHE QD 1 5 CYS H . . 7.620 4.313 3.149 6.210 . 0 0 "[ . 1]" 1
37 1 3 PHE QE 1 5 CYS H . . 7.620 4.933 3.468 7.025 . 0 0 "[ . 1]" 1
38 1 3 PHE QE 1 6 PRO HD2 . . 7.620 6.167 4.295 7.024 . 0 0 "[ . 1]" 1
39 1 4 ALA HA 1 5 CYS HB2 . . 5.410 4.918 4.464 5.493 0.083 1 0 "[ . 1]" 1
40 1 4 ALA MB 1 5 CYS HB2 . . 6.530 5.021 4.341 5.419 . 0 0 "[ . 1]" 1
41 1 5 CYS HB2 1 6 PRO HB3 . . 5.220 5.273 5.249 5.313 0.093 9 0 "[ . 1]" 1
42 1 6 PRO HA 1 6 PRO HB3 . . 2.650 2.302 2.302 2.303 . 0 0 "[ . 1]" 1
43 1 6 PRO HB3 1 7 ALA MB . . 6.250 4.940 4.519 5.294 . 0 0 "[ . 1]" 1
44 1 6 PRO HD2 1 7 ALA HA . . 5.500 4.916 4.491 5.477 . 0 0 "[ . 1]" 1
45 1 6 PRO HD2 1 7 ALA MB . . 6.530 4.761 3.696 5.292 . 0 0 "[ . 1]" 1
46 1 7 ALA HA 1 8 CYS HB2 . . 5.500 4.942 4.044 5.547 0.047 7 0 "[ . 1]" 1
47 1 7 ALA MB 1 8 CYS H . . 3.990 2.256 1.878 2.874 . 0 0 "[ . 1]" 1
48 1 8 CYS HA 1 8 CYS HB3 . . 2.930 2.717 2.433 2.931 0.001 5 0 "[ . 1]" 1
49 1 8 CYS HA 1 9 PRO HD2 . . 3.580 2.362 2.214 2.917 . 0 0 "[ . 1]" 1
50 1 8 CYS HA 1 9 PRO HD3 . . 3.730 2.192 1.943 2.321 . 0 0 "[ . 1]" 1
51 1 8 CYS HB3 1 9 PRO QG . . 6.380 5.358 4.185 5.711 . 0 0 "[ . 1]" 1
52 1 9 PRO HB2 1 11 ARG HE . . 5.410 3.707 1.946 5.416 0.006 3 0 "[ . 1]" 1
53 1 9 PRO HB3 1 10 LYS H . . 3.080 3.105 3.099 3.122 0.042 3 0 "[ . 1]" 1
54 1 9 PRO HB3 1 11 ARG H . . 5.030 4.265 3.769 5.043 0.013 9 0 "[ . 1]" 1
55 1 9 PRO HD2 1 12 PHE HB2 . . 3.550 2.638 1.992 3.368 . 0 0 "[ . 1]" 1
56 1 9 PRO HD2 1 12 PHE HB3 . . 3.610 2.181 1.992 3.613 0.003 3 0 "[ . 1]" 1
57 1 9 PRO HD2 1 12 PHE QD . . 7.620 2.945 2.206 3.664 . 0 0 "[ . 1]" 1
58 1 9 PRO HD2 1 12 PHE QE . . 5.420 4.917 4.530 5.210 . 0 0 "[ . 1]" 1
59 1 10 LYS H 1 10 LYS QB . . 3.280 2.485 2.260 2.870 . 0 0 "[ . 1]" 1
60 1 10 LYS HA 1 11 ARG H . . 5.500 3.101 2.590 3.604 . 0 0 "[ . 1]" 1
61 1 10 LYS HA 1 13 MET HG2 . . 5.500 2.595 1.993 5.061 . 0 0 "[ . 1]" 1
62 1 10 LYS HA 1 13 MET HG3 . . 5.500 3.581 3.033 5.548 0.048 3 0 "[ . 1]" 1
63 1 11 ARG QB 1 12 PHE H . . 3.280 2.716 2.662 2.817 . 0 0 "[ . 1]" 1
64 1 11 ARG QB 1 12 PHE QD . . 7.910 4.994 3.554 5.519 . 0 0 "[ . 1]" 1
65 1 11 ARG HE 1 12 PHE HB2 . . 4.140 4.082 3.745 4.175 0.035 2 0 "[ . 1]" 1
66 1 11 ARG QG 1 12 PHE H . . 5.230 4.187 3.856 4.411 . 0 0 "[ . 1]" 1
67 1 12 PHE H 1 12 PHE HB2 . . 3.730 2.300 2.104 2.495 . 0 0 "[ . 1]" 1
68 1 12 PHE HA 1 13 MET HG2 . . 5.410 5.367 4.486 5.476 0.066 4 0 "[ . 1]" 1
69 1 12 PHE HA 1 13 MET HG3 . . 4.820 4.709 2.958 4.911 0.091 4 0 "[ . 1]" 1
70 1 12 PHE HA 1 14 ARG H . . 3.760 3.631 3.571 3.763 0.003 9 0 "[ . 1]" 1
71 1 12 PHE HA 1 15 SER HB2 . . 5.100 2.749 2.257 3.828 . 0 0 "[ . 1]" 1
72 1 12 PHE HA 1 16 ASP H . . 5.160 4.343 3.893 4.865 . 0 0 "[ . 1]" 1
73 1 12 PHE HB3 1 12 PHE QE . . 4.520 4.460 4.424 4.526 0.006 3 0 "[ . 1]" 1
74 1 12 PHE HB3 1 13 MET H . . 2.430 2.480 2.467 2.492 0.062 9 0 "[ . 1]" 1
75 1 12 PHE HB3 1 13 MET HB3 . . 5.160 4.608 4.480 4.946 . 0 0 "[ . 1]" 1
76 1 12 PHE QD 1 13 MET HA . . 5.700 3.604 2.440 5.094 . 0 0 "[ . 1]" 1
77 1 12 PHE QD 1 15 SER H . . 7.620 4.733 3.738 5.146 . 0 0 "[ . 1]" 1
78 1 12 PHE QD 1 15 SER HB2 . . 4.960 3.813 2.798 4.513 . 0 0 "[ . 1]" 1
79 1 12 PHE QD 1 15 SER HB3 . . 7.620 4.534 3.904 5.493 . 0 0 "[ . 1]" 1
80 1 12 PHE QD 1 16 ASP QB . . 8.500 3.388 2.040 4.248 . 0 0 "[ . 1]" 1
81 1 12 PHE QE 1 13 MET H . . 7.620 5.678 5.007 6.225 . 0 0 "[ . 1]" 1
82 1 13 MET H 1 13 MET HG3 . . 5.500 2.260 2.202 2.669 . 0 0 "[ . 1]" 1
83 1 13 MET H 1 14 ARG H . . 3.080 2.742 1.901 2.840 . 0 0 "[ . 1]" 1
84 1 13 MET H 1 14 ARG QD . . 6.380 4.914 3.576 5.702 . 0 0 "[ . 1]" 1
85 1 13 MET HA 1 13 MET HG2 . . 4.040 3.825 3.772 4.215 0.175 3 0 "[ . 1]" 1
86 1 13 MET HA 1 13 MET HG3 . . 4.480 3.597 3.547 3.611 . 0 0 "[ . 1]" 1
87 1 13 MET HG3 1 14 ARG H . . 5.500 2.288 2.128 2.562 . 0 0 "[ . 1]" 1
88 1 13 MET HG3 1 15 SER H . . 5.500 4.577 3.928 4.876 . 0 0 "[ . 1]" 1
89 1 14 ARG H 1 14 ARG HB3 . . 3.700 3.614 3.563 3.770 0.070 3 0 "[ . 1]" 1
90 1 14 ARG H 1 14 ARG QD . . 5.970 3.261 2.004 4.461 . 0 0 "[ . 1]" 1
91 1 14 ARG HA 1 14 ARG HB3 . . 2.400 2.475 2.417 2.603 0.203 3 0 "[ . 1]" 1
92 1 14 ARG HA 1 15 SER H . . 3.980 3.632 3.628 3.640 . 0 0 "[ . 1]" 1
93 1 14 ARG HB2 1 15 SER H . . 2.400 2.421 2.406 2.447 0.047 8 0 "[ . 1]" 1
94 1 14 ARG HB3 1 14 ARG HE . . 5.500 4.451 4.104 5.220 . 0 0 "[ . 1]" 1
95 1 14 ARG HB3 1 15 SER H . . 5.500 3.651 3.323 3.753 . 0 0 "[ . 1]" 1
96 1 14 ARG QD 1 15 SER H . . 6.380 4.206 3.343 4.877 . 0 0 "[ . 1]" 1
97 1 14 ARG QD 1 15 SER HA . . 6.380 5.666 5.434 5.806 . 0 0 "[ . 1]" 1
98 1 14 ARG QD 1 17 ALA MB . . 7.400 4.872 3.155 5.415 . 0 0 "[ . 1]" 1
99 1 14 ARG QG 1 15 SER H . . 6.070 3.882 3.629 4.113 . 0 0 "[ . 1]" 1
100 1 15 SER H 1 15 SER HB2 . . 3.980 2.220 2.017 2.442 . 0 0 "[ . 1]" 1
101 1 15 SER H 1 16 ASP H . . 3.080 2.681 2.632 2.782 . 0 0 "[ . 1]" 1
102 1 15 SER HA 1 16 ASP QB . . 6.380 5.167 5.036 5.221 . 0 0 "[ . 1]" 1
103 1 15 SER HB2 1 16 ASP H . . 5.500 3.527 3.166 3.944 . 0 0 "[ . 1]" 1
104 1 15 SER HB3 1 16 ASP H . . 4.170 3.969 3.569 4.197 0.027 6 0 "[ . 1]" 1
105 1 15 SER HB3 1 16 ASP HA . . 5.500 4.354 4.110 4.535 . 0 0 "[ . 1]" 1
106 1 16 ASP H 1 17 ALA H . . 3.390 1.991 1.884 2.145 . 0 0 "[ . 1]" 1
107 1 16 ASP HA 1 18 LEU H . . 3.980 3.334 3.282 3.626 . 0 0 "[ . 1]" 1
108 1 16 ASP HA 1 19 SER HB2 . . 2.430 2.482 2.378 2.548 0.118 10 0 "[ . 1]" 1
109 1 16 ASP HA 1 19 SER HB3 . . 3.800 3.836 3.806 3.861 0.061 5 0 "[ . 1]" 1
110 1 16 ASP HA 1 20 LYS HG2 . . 5.500 4.535 3.330 5.524 0.024 6 0 "[ . 1]" 1
111 1 16 ASP QB 1 17 ALA H . . 3.280 3.045 2.911 3.080 . 0 0 "[ . 1]" 1
112 1 16 ASP QB 1 17 ALA MB . . 5.110 3.815 3.673 3.879 . 0 0 "[ . 1]" 1
113 1 16 ASP QB 1 18 LEU H . . 6.380 4.312 4.285 4.410 . 0 0 "[ . 1]" 1
114 1 17 ALA H 1 17 ALA MB . . 3.610 2.116 2.024 2.202 . 0 0 "[ . 1]" 1
115 1 17 ALA HA 1 18 LEU H . . 2.930 2.982 2.721 3.073 0.143 4 0 "[ . 1]" 1
116 1 17 ALA HA 1 21 HIS HE1 . . 5.500 4.975 4.562 5.155 . 0 0 "[ . 1]" 1
117 1 17 ALA MB 1 18 LEU H . . 4.480 3.677 3.630 3.783 . 0 0 "[ . 1]" 1
118 1 17 ALA MB 1 21 HIS HE1 . . 5.750 4.674 4.619 4.746 . 0 0 "[ . 1]" 1
119 1 18 LEU H 1 18 LEU MD1 . . 3.610 2.046 1.890 2.548 . 0 0 "[ . 1]" 1
120 1 18 LEU H 1 18 LEU HG . . 5.500 4.338 4.192 4.795 . 0 0 "[ . 1]" 1
121 1 18 LEU QB 1 21 HIS HE1 . . 4.240 3.491 2.835 3.898 . 0 0 "[ . 1]" 1
122 1 18 LEU MD1 1 19 SER HB2 . . 3.610 2.779 2.724 2.883 . 0 0 "[ . 1]" 1
123 1 18 LEU MD1 1 19 SER HB3 . . 6.530 3.981 3.856 4.152 . 0 0 "[ . 1]" 1
124 1 18 LEU MD2 1 19 SER HB3 . . 6.530 5.173 4.460 5.285 . 0 0 "[ . 1]" 1
125 1 19 SER HA 1 20 LYS H . . 3.800 3.517 3.067 3.648 . 0 0 "[ . 1]" 1
126 1 19 SER HA 1 22 ILE MD . . 6.530 2.747 1.969 3.266 . 0 0 "[ . 1]" 1
127 1 19 SER HA 1 22 ILE HG13 . . 5.500 3.693 1.981 5.531 0.031 10 0 "[ . 1]" 1
128 1 19 SER HB2 1 22 ILE MD . . 6.530 4.980 3.695 5.401 . 0 0 "[ . 1]" 1
129 1 19 SER HB2 1 23 LYS HG2 . . 5.500 5.324 4.732 5.563 0.063 10 0 "[ . 1]" 1
130 1 19 SER HB3 1 21 HIS H . . 5.500 4.915 4.689 5.399 . 0 0 "[ . 1]" 1
131 1 19 SER HB3 1 23 LYS HB2 . . 4.110 4.088 3.368 4.229 0.119 7 0 "[ . 1]" 1
132 1 19 SER HB3 1 23 LYS HG2 . . 5.500 4.312 3.803 4.911 . 0 0 "[ . 1]" 1
133 1 20 LYS H 1 20 LYS QD . . 3.280 2.473 1.885 2.894 . 0 0 "[ . 1]" 1
134 1 20 LYS H 1 20 LYS HG2 . . 4.170 2.920 1.949 4.157 . 0 0 "[ . 1]" 1
135 1 20 LYS H 1 20 LYS HG3 . . 5.500 3.190 1.846 4.171 . 0 0 "[ . 1]" 1
136 1 20 LYS HA 1 20 LYS QE . . 4.610 4.113 3.921 4.274 . 0 0 "[ . 1]" 1
137 1 20 LYS HA 1 23 LYS H . . 5.500 3.981 3.306 4.473 . 0 0 "[ . 1]" 1
138 1 20 LYS HB3 1 21 HIS H . . 5.500 4.525 4.308 4.725 . 0 0 "[ . 1]" 1
139 1 20 LYS QE 1 20 LYS HG2 . . 3.620 2.771 2.331 3.332 . 0 0 "[ . 1]" 1
140 1 21 HIS H 1 21 HIS HB3 . . 3.580 3.225 2.456 3.632 0.052 6 0 "[ . 1]" 1
141 1 21 HIS H 1 21 HIS HD2 . . 5.500 4.390 2.654 5.061 . 0 0 "[ . 1]" 1
142 1 21 HIS H 1 22 ILE H . . 3.110 1.911 1.790 2.137 . 0 0 "[ . 1]" 1
143 1 21 HIS H 1 22 ILE MD . . 6.530 4.636 3.899 5.337 . 0 0 "[ . 1]" 1
144 1 21 HIS HA 1 21 HIS HB2 . . 2.800 2.378 2.221 2.970 0.170 3 0 "[ . 1]" 1
145 1 21 HIS HA 1 22 ILE MG . . 6.530 4.574 4.399 4.864 . 0 0 "[ . 1]" 1
146 1 21 HIS HA 1 24 THR MG . . 6.530 2.923 2.478 3.461 . 0 0 "[ . 1]" 1
147 1 21 HIS HB2 1 24 THR MG . . 6.530 4.914 4.289 5.355 . 0 0 "[ . 1]" 1
148 1 21 HIS HB3 1 22 ILE H . . 4.720 3.811 3.462 4.648 . 0 0 "[ . 1]" 1
149 1 21 HIS HB3 1 22 ILE MG . . 6.530 4.113 3.698 4.769 . 0 0 "[ . 1]" 1
150 1 21 HIS HD2 1 22 ILE MG . . 6.530 3.365 2.414 5.357 . 0 0 "[ . 1]" 1
151 1 21 HIS HD2 1 25 ALA HA . . 5.500 5.389 4.695 5.540 0.040 10 0 "[ . 1]" 1
152 1 22 ILE H 1 22 ILE HG12 . . 4.540 3.281 2.282 4.405 . 0 0 "[ . 1]" 1
153 1 22 ILE HG12 1 23 LYS H . . 5.500 3.576 1.992 4.501 . 0 0 "[ . 1]" 1
154 1 22 ILE MG 1 23 LYS H . . 5.570 3.471 2.095 4.093 . 0 0 "[ . 1]" 1
155 1 23 LYS H 1 23 LYS HB2 . . 2.400 2.248 2.039 2.413 0.013 4 0 "[ . 1]" 1
156 1 23 LYS H 1 23 LYS QE . . 6.380 4.645 3.543 5.655 . 0 0 "[ . 1]" 1
157 1 23 LYS H 1 23 LYS HG2 . . 5.500 2.956 2.412 3.742 . 0 0 "[ . 1]" 1
158 1 23 LYS H 1 23 LYS HG3 . . 5.500 3.965 3.295 4.455 . 0 0 "[ . 1]" 1
159 1 23 LYS H 1 24 THR H . . 3.730 2.622 2.531 2.815 . 0 0 "[ . 1]" 1
160 1 23 LYS HA 1 23 LYS QE . . 5.820 3.175 2.121 4.217 . 0 0 "[ . 1]" 1
161 1 23 LYS HA 1 24 THR H . . 3.140 3.213 3.017 3.374 0.234 10 0 "[ . 1]" 1
162 1 23 LYS HA 1 24 THR MG . . 5.750 4.744 4.667 4.850 . 0 0 "[ . 1]" 1
163 1 23 LYS HB2 1 24 THR H . . 5.500 3.940 3.784 4.170 . 0 0 "[ . 1]" 1
164 1 23 LYS HB2 1 24 THR MG . . 5.100 3.913 3.628 4.115 . 0 0 "[ . 1]" 1
165 1 23 LYS HB3 1 24 THR H . . 5.500 4.297 3.765 4.521 . 0 0 "[ . 1]" 1
166 1 24 THR H 1 25 ALA H . . 3.670 3.835 3.750 3.954 0.284 3 0 "[ . 1]" 1
167 1 24 THR HB 1 26 PHE QD . . 7.620 4.589 4.311 4.764 . 0 0 "[ . 1]" 1
168 1 24 THR HB 1 26 PHE QE . . 7.620 3.474 3.011 3.743 . 0 0 "[ . 1]" 1
169 1 24 THR HB 1 26 PHE HZ . . 4.110 4.211 4.179 4.243 0.133 4 0 "[ . 1]" 1
170 1 24 THR MG 1 25 ALA H . . 5.260 2.987 1.875 4.119 . 0 0 "[ . 1]" 1
171 1 24 THR MG 1 26 PHE HA . . 6.530 5.023 4.638 5.311 . 0 0 "[ . 1]" 1
172 1 24 THR MG 1 26 PHE HB2 . . 6.530 5.199 4.992 5.367 . 0 0 "[ . 1]" 1
173 1 24 THR MG 1 26 PHE QD . . 8.650 2.154 1.937 2.373 . 0 0 "[ . 1]" 1
174 1 24 THR MG 1 26 PHE QE . . 8.090 1.860 1.735 2.201 . 0 0 "[ . 1]" 1
175 1 24 THR MG 1 28 VAL HB . . 6.530 4.979 4.661 5.290 . 0 0 "[ . 1]" 1
176 1 25 ALA H 1 25 ALA MB . . 3.430 2.594 2.110 2.970 . 0 0 "[ . 1]" 1
177 1 25 ALA H 1 26 PHE H . . 3.670 3.061 2.195 3.774 0.104 7 0 "[ . 1]" 1
178 1 25 ALA HA 1 26 PHE H . . 3.420 2.512 2.424 2.659 . 0 0 "[ . 1]" 1
179 1 25 ALA HA 1 26 PHE HA . . 4.540 4.281 4.273 4.287 . 0 0 "[ . 1]" 1
180 1 25 ALA HA 1 26 PHE QD . . 7.620 4.144 4.082 4.272 . 0 0 "[ . 1]" 1
181 1 25 ALA HA 1 26 PHE QE . . 7.280 5.843 5.769 5.921 . 0 0 "[ . 1]" 1
182 1 25 ALA MB 1 26 PHE H . . 6.400 3.775 3.756 3.792 . 0 0 "[ . 1]" 1
183 1 25 ALA MB 1 26 PHE HA . . 5.440 4.364 4.266 4.463 . 0 0 "[ . 1]" 1
184 1 25 ALA MB 1 26 PHE HB2 . . 6.530 5.382 5.297 5.462 . 0 0 "[ . 1]" 1
185 1 25 ALA MB 1 26 PHE HB3 . . 4.980 4.054 3.900 4.207 . 0 0 "[ . 1]" 1
186 1 25 ALA MB 1 26 PHE QD . . 7.290 4.719 4.516 4.900 . 0 0 "[ . 1]" 1
187 1 25 ALA MB 1 26 PHE QE . . 8.650 5.939 5.540 6.278 . 0 0 "[ . 1]" 1
188 1 26 PHE H 1 26 PHE HB3 . . 3.860 3.380 3.278 3.460 . 0 0 "[ . 1]" 1
189 1 26 PHE H 1 26 PHE QD . . 4.960 1.843 1.817 1.863 . 0 0 "[ . 1]" 1
190 1 26 PHE HA 1 27 ILE H . . 2.990 2.892 2.839 2.932 . 0 0 "[ . 1]" 1
191 1 26 PHE HA 1 30 ALA MB . . 5.470 4.633 4.585 4.685 . 0 0 "[ . 1]" 1
192 1 26 PHE HB2 1 27 ILE H . . 3.240 1.983 1.903 2.070 . 0 0 "[ . 1]" 1
193 1 26 PHE HB2 1 27 ILE MG . . 5.410 3.966 3.431 4.300 . 0 0 "[ . 1]" 1
194 1 26 PHE HB2 1 28 VAL MG2 . . 6.530 3.920 3.630 4.101 . 0 0 "[ . 1]" 1
195 1 26 PHE HB3 1 28 VAL HB . . 5.310 5.282 5.247 5.329 0.019 7 0 "[ . 1]" 1
196 1 26 PHE HB3 1 28 VAL MG2 . . 6.530 5.157 4.900 5.274 . 0 0 "[ . 1]" 1
197 1 26 PHE QD 1 27 ILE H . . 7.620 3.291 3.264 3.333 . 0 0 "[ . 1]" 1
198 1 26 PHE QD 1 27 ILE HB . . 7.620 5.522 5.009 5.672 . 0 0 "[ . 1]" 1
199 1 26 PHE QD 1 27 ILE MG . . 8.650 4.256 4.163 4.418 . 0 0 "[ . 1]" 1
200 1 26 PHE QD 1 28 VAL HA . . 7.620 5.433 5.384 5.454 . 0 0 "[ . 1]" 1
201 1 26 PHE QD 1 28 VAL HB . . 6.200 3.231 3.195 3.313 . 0 0 "[ . 1]" 1
202 1 26 PHE QD 1 30 ALA MB . . 8.650 2.177 2.029 2.453 . 0 0 "[ . 1]" 1
203 1 26 PHE QE 1 27 ILE H . . 7.620 4.773 4.714 4.812 . 0 0 "[ . 1]" 1
204 1 26 PHE QE 1 27 ILE HB . . 7.620 6.558 6.332 6.674 . 0 0 "[ . 1]" 1
205 1 26 PHE QE 1 27 ILE HG13 . . 6.690 6.191 6.123 6.280 . 0 0 "[ . 1]" 1
206 1 26 PHE QE 1 27 ILE MG . . 7.690 5.647 5.549 5.732 . 0 0 "[ . 1]" 1
207 1 26 PHE QE 1 28 VAL MG1 . . 8.370 2.688 2.553 2.866 . 0 0 "[ . 1]" 1
208 1 26 PHE QE 1 29 VAL H . . 7.620 2.119 1.978 2.253 . 0 0 "[ . 1]" 1
209 1 26 PHE QE 1 29 VAL HB . . 7.090 3.093 2.610 3.582 . 0 0 "[ . 1]" 1
210 1 26 PHE QE 1 30 ALA MB . . 8.650 2.334 2.035 2.734 . 0 0 "[ . 1]" 1
211 1 26 PHE HZ 1 28 VAL HB . . 3.080 2.981 2.742 3.092 0.012 1 0 "[ . 1]" 1
212 1 27 ILE H 1 27 ILE HG12 . . 4.720 3.625 3.268 4.469 . 0 0 "[ . 1]" 1
213 1 27 ILE H 1 27 ILE HG13 . . 5.130 2.653 2.172 4.295 . 0 0 "[ . 1]" 1
214 1 27 ILE H 1 28 VAL H . . 3.890 3.806 3.630 3.950 0.060 7 0 "[ . 1]" 1
215 1 27 ILE H 1 28 VAL HA . . 5.280 5.039 4.913 5.121 . 0 0 "[ . 1]" 1
216 1 27 ILE H 1 28 VAL HB . . 4.720 4.016 3.962 4.064 . 0 0 "[ . 1]" 1
217 1 27 ILE HA 1 28 VAL H . . 2.520 2.261 2.221 2.317 . 0 0 "[ . 1]" 1
218 1 27 ILE HA 1 28 VAL MG2 . . 6.530 4.331 4.215 4.396 . 0 0 "[ . 1]" 1
219 1 29 VAL H 1 30 ALA H . . 3.240 1.877 1.864 1.894 . 0 0 "[ . 1]" 1
220 1 29 VAL HA 1 30 ALA MB . . 6.530 4.782 4.709 4.851 . 0 0 "[ . 1]" 1
221 1 29 VAL HB 1 30 ALA H . . 3.950 3.887 3.764 4.013 0.063 5 0 "[ . 1]" 1
222 1 29 VAL QG 1 30 ALA H . . 7.530 3.533 2.820 3.777 . 0 0 "[ . 1]" 1
223 1 30 ALA H 1 30 ALA MB . . 3.430 2.071 1.963 2.194 . 0 0 "[ . 1]" 1
224 1 30 ALA HA 1 31 LEU H . . 3.520 2.940 2.197 3.638 0.118 10 0 "[ . 1]" 1
225 1 30 ALA MB 1 31 LEU H . . 6.280 2.749 1.896 3.771 . 0 0 "[ . 1]" 1
226 1 30 ALA MB 1 32 GLY QA . . 7.400 5.070 3.856 5.497 . 0 0 "[ . 1]" 1
227 1 31 LEU H 1 31 LEU MD2 . . 3.430 2.239 1.931 2.427 . 0 0 "[ . 1]" 1
228 1 31 LEU H 1 31 LEU HG . . 5.500 3.111 1.965 4.223 . 0 0 "[ . 1]" 1
229 1 31 LEU HA 1 32 GLY H . . 5.500 3.072 2.177 3.637 . 0 0 "[ . 1]" 1
230 1 31 LEU QB 1 32 GLY QA . . 5.180 3.802 3.415 4.130 . 0 0 "[ . 1]" 1
231 1 31 LEU HG 1 32 GLY QA . . 6.380 4.549 2.824 5.748 . 0 0 "[ . 1]" 1
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