Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
581440 | 2mlq RC | 19829 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mlq
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 158
_Distance_constraint_stats_list.Viol_count 422
_Distance_constraint_stats_list.Viol_total 400.651
_Distance_constraint_stats_list.Viol_max 0.235
_Distance_constraint_stats_list.Viol_rms 0.0235
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0063
_Distance_constraint_stats_list.Viol_average_violations_only 0.0475
_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 GLU 0.226 0.225 12 0 "[ . 1 . 2]"
1 2 LYS 0.030 0.017 12 0 "[ . 1 . 2]"
1 3 PHE 1.313 0.225 12 0 "[ . 1 . 2]"
1 4 ARG 1.123 0.193 13 0 "[ . 1 . 2]"
1 5 ARG 1.725 0.094 10 0 "[ . 1 . 2]"
1 6 TYR 3.274 0.144 4 0 "[ . 1 . 2]"
1 7 LEU 4.076 0.151 16 0 "[ . 1 . 2]"
1 8 SER 1.615 0.144 16 0 "[ . 1 . 2]"
1 9 VAL 5.555 0.158 17 0 "[ . 1 . 2]"
1 10 PHE 4.626 0.235 15 0 "[ . 1 . 2]"
1 11 PHE 7.376 0.179 6 0 "[ . 1 . 2]"
1 12 ARG 3.516 0.235 15 0 "[ . 1 . 2]"
1 13 LYS 1.735 0.160 10 0 "[ . 1 . 2]"
1 14 HIS 0.810 0.118 13 0 "[ . 1 . 2]"
1 15 ILE 1.416 0.118 13 0 "[ . 1 . 2]"
1 16 THR 0.208 0.078 5 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 1 GLU QB 1 3 PHE H . . 5.300 4.897 3.856 5.525 0.225 12 0 "[ . 1 . 2]" 1
2 1 2 LYS QB 1 3 PHE H . . 4.700 3.320 1.891 4.031 . 0 0 "[ . 1 . 2]" 1
3 1 2 LYS QB 1 5 ARG QG . . 4.460 4.112 3.134 4.465 0.005 11 0 "[ . 1 . 2]" 1
4 1 2 LYS QD 1 3 PHE H . . 4.700 3.973 2.502 4.675 . 0 0 "[ . 1 . 2]" 1
5 1 2 LYS QD 1 5 ARG QD . . 5.130 4.481 3.586 5.147 0.017 12 0 "[ . 1 . 2]" 1
6 1 2 LYS QE 1 3 PHE H . . 5.320 4.784 4.051 5.255 . 0 0 "[ . 1 . 2]" 1
7 1 2 LYS HG2 1 3 PHE H . . 5.240 3.714 2.470 5.241 0.001 4 0 "[ . 1 . 2]" 1
8 1 2 LYS HG3 1 3 PHE H . . 5.240 4.354 2.022 5.226 . 0 0 "[ . 1 . 2]" 1
9 1 3 PHE H 1 3 PHE QB . . 3.510 2.875 2.142 3.437 . 0 0 "[ . 1 . 2]" 1
10 1 3 PHE H 1 3 PHE QD . . 4.360 2.796 1.937 4.102 . 0 0 "[ . 1 . 2]" 1
11 1 3 PHE H 1 4 ARG H . . 4.450 3.316 1.934 4.643 0.193 13 0 "[ . 1 . 2]" 1
12 1 3 PHE H 1 5 ARG QG . . 5.220 4.556 3.229 4.986 . 0 0 "[ . 1 . 2]" 1
13 1 3 PHE HA 1 6 TYR QE . . 5.500 3.645 1.992 5.508 0.008 11 0 "[ . 1 . 2]" 1
14 1 3 PHE HA 1 7 LEU QD . . 4.970 4.669 2.865 5.012 0.042 12 0 "[ . 1 . 2]" 1
15 1 3 PHE QB 1 4 ARG H . . 4.040 3.157 1.871 4.038 . 0 0 "[ . 1 . 2]" 1
16 1 3 PHE QD 1 4 ARG H . . 4.710 3.575 1.917 4.326 . 0 0 "[ . 1 . 2]" 1
17 1 3 PHE QD 1 5 ARG H . . 5.380 4.438 1.925 5.204 . 0 0 "[ . 1 . 2]" 1
18 1 3 PHE QD 1 6 TYR H . . 5.500 5.112 4.050 5.512 0.012 10 0 "[ . 1 . 2]" 1
19 1 3 PHE QD 1 7 LEU H . . 5.500 4.989 4.019 5.622 0.122 12 0 "[ . 1 . 2]" 1
20 1 4 ARG H 1 4 ARG QB . . 3.820 2.667 2.253 3.433 . 0 0 "[ . 1 . 2]" 1
21 1 4 ARG H 1 5 ARG QG . . 4.400 3.754 3.281 4.444 0.044 11 0 "[ . 1 . 2]" 1
22 1 4 ARG H 1 7 LEU QD . . 5.420 4.325 2.272 5.425 0.005 19 0 "[ . 1 . 2]" 1
23 1 4 ARG HA 1 4 ARG QD . . 4.680 2.222 1.966 3.461 . 0 0 "[ . 1 . 2]" 1
24 1 4 ARG HA 1 7 LEU H . . 5.120 3.696 2.848 4.344 . 0 0 "[ . 1 . 2]" 1
25 1 4 ARG HA 1 7 LEU QB . . 4.260 3.087 2.521 3.505 . 0 0 "[ . 1 . 2]" 1
26 1 4 ARG HA 1 7 LEU QD . . 4.640 3.479 1.975 4.643 0.003 7 0 "[ . 1 . 2]" 1
27 1 4 ARG HA 1 7 LEU HG . . 5.480 5.016 3.605 5.488 0.008 17 0 "[ . 1 . 2]" 1
28 1 4 ARG HA 1 8 SER H . . 5.340 4.013 3.009 5.270 . 0 0 "[ . 1 . 2]" 1
29 1 4 ARG QD 1 7 LEU QD . . 5.040 3.766 2.379 4.649 . 0 0 "[ . 1 . 2]" 1
30 1 4 ARG QD 1 7 LEU HG . . 4.950 4.687 2.487 4.989 0.039 8 0 "[ . 1 . 2]" 1
31 1 5 ARG H 1 5 ARG QD . . 4.450 3.751 3.177 4.371 . 0 0 "[ . 1 . 2]" 1
32 1 5 ARG H 1 5 ARG QG . . 4.110 2.264 1.913 3.239 . 0 0 "[ . 1 . 2]" 1
33 1 5 ARG H 1 6 TYR QD . . 5.300 3.345 2.907 3.652 . 0 0 "[ . 1 . 2]" 1
34 1 5 ARG H 1 7 LEU QD . . 5.070 3.799 2.436 4.579 . 0 0 "[ . 1 . 2]" 1
35 1 5 ARG HA 1 9 VAL QG . . 5.440 4.752 3.953 5.382 . 0 0 "[ . 1 . 2]" 1
36 1 5 ARG QB 1 6 TYR H . . 4.200 2.996 2.270 3.755 . 0 0 "[ . 1 . 2]" 1
37 1 5 ARG QB 1 9 VAL QG . . 5.100 4.937 4.340 5.178 0.078 4 0 "[ . 1 . 2]" 1
38 1 5 ARG QD 1 6 TYR H . . 5.070 4.036 2.993 4.847 . 0 0 "[ . 1 . 2]" 1
39 1 5 ARG QD 1 9 VAL QG . . 5.440 5.455 5.241 5.511 0.071 14 0 "[ . 1 . 2]" 1
40 1 5 ARG QG 1 7 LEU QD . . 4.910 4.867 4.432 5.004 0.094 10 0 "[ . 1 . 2]" 1
41 1 6 TYR H 1 6 TYR QD . . 4.410 2.272 1.940 2.498 . 0 0 "[ . 1 . 2]" 1
42 1 6 TYR H 1 6 TYR QE . . 5.150 4.031 3.849 4.590 . 0 0 "[ . 1 . 2]" 1
43 1 6 TYR H 1 7 LEU H . . 4.330 2.247 1.897 2.552 . 0 0 "[ . 1 . 2]" 1
44 1 6 TYR H 1 7 LEU QB . . 4.530 4.147 3.630 4.499 . 0 0 "[ . 1 . 2]" 1
45 1 6 TYR H 1 7 LEU QD . . 5.310 3.407 2.790 4.433 . 0 0 "[ . 1 . 2]" 1
46 1 6 TYR H 1 9 VAL QG . . 5.050 4.697 4.413 4.968 . 0 0 "[ . 1 . 2]" 1
47 1 6 TYR HA 1 6 TYR QE . . 5.500 5.183 4.878 5.644 0.144 4 0 "[ . 1 . 2]" 1
48 1 6 TYR HA 1 8 SER H . . 5.190 3.918 3.534 4.196 . 0 0 "[ . 1 . 2]" 1
49 1 6 TYR HA 1 9 VAL H . . 4.840 3.983 3.783 4.238 . 0 0 "[ . 1 . 2]" 1
50 1 6 TYR QB 1 7 LEU QD . . 4.750 2.915 2.036 4.730 . 0 0 "[ . 1 . 2]" 1
51 1 6 TYR HB2 1 7 LEU H . . 4.650 3.271 2.411 4.377 . 0 0 "[ . 1 . 2]" 1
52 1 6 TYR HB2 1 8 SER H . . 5.500 5.036 4.598 5.545 0.045 16 0 "[ . 1 . 2]" 1
53 1 6 TYR HB3 1 7 LEU H . . 4.650 4.025 3.780 4.282 . 0 0 "[ . 1 . 2]" 1
54 1 6 TYR HB3 1 8 SER H . . 5.500 5.534 5.229 5.644 0.144 16 0 "[ . 1 . 2]" 1
55 1 6 TYR QD 1 7 LEU H . . 4.760 3.342 3.088 3.758 . 0 0 "[ . 1 . 2]" 1
56 1 6 TYR QD 1 7 LEU MD1 . . 4.830 4.392 2.808 4.871 0.041 8 0 "[ . 1 . 2]" 1
57 1 6 TYR QD 1 7 LEU QD . . 4.230 2.858 2.494 3.599 . 0 0 "[ . 1 . 2]" 1
58 1 6 TYR QD 1 7 LEU MD2 . . 4.830 3.013 2.608 4.538 . 0 0 "[ . 1 . 2]" 1
59 1 6 TYR QD 1 8 SER H . . 5.270 5.209 5.024 5.374 0.104 12 0 "[ . 1 . 2]" 1
60 1 6 TYR QE 1 7 LEU H . . 5.400 5.085 4.033 5.473 0.073 20 0 "[ . 1 . 2]" 1
61 1 6 TYR QE 1 7 LEU QD . . 5.070 3.722 2.118 4.512 . 0 0 "[ . 1 . 2]" 1
62 1 7 LEU H 1 7 LEU MD1 . . 4.550 3.496 2.989 4.183 . 0 0 "[ . 1 . 2]" 1
63 1 7 LEU H 1 7 LEU QD . . 3.970 2.292 1.861 3.318 . 0 0 "[ . 1 . 2]" 1
64 1 7 LEU H 1 7 LEU MD2 . . 4.550 2.444 1.872 4.152 . 0 0 "[ . 1 . 2]" 1
65 1 7 LEU H 1 7 LEU HG . . 4.700 3.869 2.437 4.556 . 0 0 "[ . 1 . 2]" 1
66 1 7 LEU H 1 8 SER H . . 4.470 2.419 2.324 2.648 . 0 0 "[ . 1 . 2]" 1
67 1 7 LEU H 1 11 PHE QD . . 5.500 5.161 4.853 5.548 0.048 16 0 "[ . 1 . 2]" 1
68 1 7 LEU HA 1 7 LEU MD1 . . 4.560 2.246 1.921 3.883 . 0 0 "[ . 1 . 2]" 1
69 1 7 LEU HA 1 7 LEU QD . . 3.900 1.948 1.903 2.245 . 0 0 "[ . 1 . 2]" 1
70 1 7 LEU HA 1 7 LEU MD2 . . 4.560 2.855 1.965 3.755 . 0 0 "[ . 1 . 2]" 1
71 1 7 LEU HA 1 9 VAL QG . . 5.300 3.917 3.425 4.301 . 0 0 "[ . 1 . 2]" 1
72 1 7 LEU HA 1 10 PHE H . . 5.070 2.891 2.686 3.367 . 0 0 "[ . 1 . 2]" 1
73 1 7 LEU HA 1 11 PHE H . . 5.500 3.067 2.009 4.188 . 0 0 "[ . 1 . 2]" 1
74 1 7 LEU QB 1 8 SER H . . 4.320 3.022 2.841 3.189 . 0 0 "[ . 1 . 2]" 1
75 1 7 LEU QB 1 9 VAL H . . 4.950 4.461 4.381 4.571 . 0 0 "[ . 1 . 2]" 1
76 1 7 LEU QB 1 10 PHE H . . 5.080 4.495 4.263 4.958 . 0 0 "[ . 1 . 2]" 1
77 1 7 LEU QB 1 11 PHE H . . 5.020 3.874 3.168 4.686 . 0 0 "[ . 1 . 2]" 1
78 1 7 LEU QD 1 8 SER H . . 4.770 3.848 3.592 4.364 . 0 0 "[ . 1 . 2]" 1
79 1 7 LEU QD 1 10 PHE HA . . 4.960 5.003 4.668 5.073 0.113 16 0 "[ . 1 . 2]" 1
80 1 7 LEU MD1 1 11 PHE QD . . 4.540 3.174 1.943 4.691 0.151 16 0 "[ . 1 . 2]" 1
81 1 7 LEU MD2 1 11 PHE QD . . 4.540 4.423 3.301 4.644 0.104 15 0 "[ . 1 . 2]" 1
82 1 8 SER H 1 9 VAL H . . 4.680 2.583 2.494 2.713 . 0 0 "[ . 1 . 2]" 1
83 1 8 SER H 1 9 VAL QG . . 4.400 3.548 3.287 3.924 . 0 0 "[ . 1 . 2]" 1
84 1 8 SER H 1 10 PHE QB . . 5.340 4.844 4.604 5.330 . 0 0 "[ . 1 . 2]" 1
85 1 8 SER H 1 11 PHE H . . 5.450 4.837 4.651 5.153 . 0 0 "[ . 1 . 2]" 1
86 1 8 SER H 1 11 PHE QD . . 5.340 4.677 4.068 5.370 0.030 1 0 "[ . 1 . 2]" 1
87 1 8 SER HA 1 11 PHE H . . 5.500 4.429 3.686 4.998 . 0 0 "[ . 1 . 2]" 1
88 1 8 SER HB2 1 9 VAL H . . 4.800 3.923 2.999 4.448 . 0 0 "[ . 1 . 2]" 1
89 1 8 SER HB3 1 9 VAL H . . 4.800 3.597 3.199 4.275 . 0 0 "[ . 1 . 2]" 1
90 1 9 VAL H 1 10 PHE H . . 4.070 1.927 1.853 2.132 . 0 0 "[ . 1 . 2]" 1
91 1 9 VAL H 1 10 PHE HB2 . . 5.330 3.813 3.675 4.544 . 0 0 "[ . 1 . 2]" 1
92 1 9 VAL H 1 10 PHE QB . . 4.590 3.660 3.534 3.857 . 0 0 "[ . 1 . 2]" 1
93 1 9 VAL H 1 10 PHE HB3 . . 5.330 4.924 3.685 5.288 . 0 0 "[ . 1 . 2]" 1
94 1 9 VAL H 1 10 PHE QD . . 5.140 5.041 4.714 5.219 0.079 18 0 "[ . 1 . 2]" 1
95 1 9 VAL H 1 11 PHE QD . . 5.420 4.975 4.700 5.337 . 0 0 "[ . 1 . 2]" 1
96 1 9 VAL H 1 12 ARG QB . . 5.410 4.730 3.648 5.450 0.040 1 0 "[ . 1 . 2]" 1
97 1 9 VAL H 1 12 ARG QD . . 5.500 5.012 4.011 5.512 0.012 11 0 "[ . 1 . 2]" 1
98 1 9 VAL HA 1 11 PHE H . . 5.180 4.616 3.792 5.325 0.145 19 0 "[ . 1 . 2]" 1
99 1 9 VAL HA 1 12 ARG H . . 5.260 3.825 3.258 4.263 . 0 0 "[ . 1 . 2]" 1
100 1 9 VAL QG 1 10 PHE H . . 4.010 2.177 1.952 2.398 . 0 0 "[ . 1 . 2]" 1
101 1 9 VAL QG 1 10 PHE HA . . 4.430 3.293 2.963 3.503 . 0 0 "[ . 1 . 2]" 1
102 1 9 VAL QG 1 10 PHE QD . . 4.530 3.250 2.976 4.504 . 0 0 "[ . 1 . 2]" 1
103 1 9 VAL QG 1 11 PHE H . . 4.650 4.138 3.863 4.260 . 0 0 "[ . 1 . 2]" 1
104 1 9 VAL QG 1 11 PHE QB . . 5.210 5.200 4.834 5.368 0.158 17 0 "[ . 1 . 2]" 1
105 1 9 VAL QG 1 11 PHE QD . . 5.440 5.508 5.449 5.576 0.136 18 0 "[ . 1 . 2]" 1
106 1 9 VAL QG 1 12 ARG H . . 4.920 4.451 3.726 4.772 . 0 0 "[ . 1 . 2]" 1
107 1 9 VAL QG 1 12 ARG QB . . 4.680 4.028 2.794 4.621 . 0 0 "[ . 1 . 2]" 1
108 1 9 VAL QG 1 12 ARG QD . . 4.730 3.791 2.091 4.683 . 0 0 "[ . 1 . 2]" 1
109 1 9 VAL MG1 1 10 PHE HA . . 5.410 5.128 3.257 5.490 0.080 20 0 "[ . 1 . 2]" 1
110 1 9 VAL MG1 1 10 PHE QD . . 5.500 5.305 3.449 5.569 0.069 17 0 "[ . 1 . 2]" 1
111 1 9 VAL MG2 1 10 PHE HA . . 5.410 3.385 3.145 3.591 . 0 0 "[ . 1 . 2]" 1
112 1 9 VAL MG2 1 10 PHE QD . . 5.500 3.457 2.988 5.501 0.001 5 0 "[ . 1 . 2]" 1
113 1 10 PHE H 1 10 PHE QD . . 4.380 3.841 3.526 4.142 . 0 0 "[ . 1 . 2]" 1
114 1 10 PHE H 1 11 PHE H . . 4.370 2.430 2.119 2.720 . 0 0 "[ . 1 . 2]" 1
115 1 10 PHE H 1 11 PHE QD . . 5.130 4.507 3.934 4.997 . 0 0 "[ . 1 . 2]" 1
116 1 10 PHE QD 1 11 PHE H . . 4.660 4.425 3.362 4.712 0.052 6 0 "[ . 1 . 2]" 1
117 1 10 PHE QD 1 11 PHE HA . . 4.970 4.607 3.270 4.982 0.012 10 0 "[ . 1 . 2]" 1
118 1 10 PHE QD 1 12 ARG H . . 5.310 5.389 5.174 5.545 0.235 15 0 "[ . 1 . 2]" 1
119 1 11 PHE H 1 11 PHE QD . . 4.400 3.065 2.657 3.530 . 0 0 "[ . 1 . 2]" 1
120 1 11 PHE H 1 12 ARG HA . . 5.140 5.076 4.889 5.220 0.080 9 0 "[ . 1 . 2]" 1
121 1 11 PHE H 1 12 ARG QB . . 5.170 4.323 3.963 4.631 . 0 0 "[ . 1 . 2]" 1
122 1 11 PHE H 1 13 LYS QB . . 5.400 5.312 4.819 5.475 0.075 10 0 "[ . 1 . 2]" 1
123 1 11 PHE HA 1 13 LYS H . . 4.930 3.527 3.200 3.835 . 0 0 "[ . 1 . 2]" 1
124 1 11 PHE QB 1 12 ARG H . . 3.990 3.271 2.899 3.519 . 0 0 "[ . 1 . 2]" 1
125 1 11 PHE QB 1 13 LYS H . . 4.720 4.504 4.286 4.766 0.046 18 0 "[ . 1 . 2]" 1
126 1 11 PHE HB2 1 12 ARG H . . 4.560 3.797 3.169 4.426 . 0 0 "[ . 1 . 2]" 1
127 1 11 PHE HB3 1 12 ARG H . . 4.560 3.715 3.357 4.124 . 0 0 "[ . 1 . 2]" 1
128 1 11 PHE QD 1 12 ARG H . . 4.690 4.276 3.313 4.869 0.179 6 0 "[ . 1 . 2]" 1
129 1 11 PHE QD 1 13 LYS H . . 5.160 5.149 4.975 5.320 0.160 10 0 "[ . 1 . 2]" 1
130 1 12 ARG H 1 12 ARG QD . . 4.750 3.889 2.212 4.667 . 0 0 "[ . 1 . 2]" 1
131 1 12 ARG H 1 13 LYS H . . 4.410 3.053 2.574 3.629 . 0 0 "[ . 1 . 2]" 1
132 1 12 ARG HA 1 15 ILE MD . . 4.000 3.974 3.622 4.033 0.033 13 0 "[ . 1 . 2]" 1
133 1 12 ARG QB 1 15 ILE H . . 5.100 5.030 4.250 5.113 0.013 4 0 "[ . 1 . 2]" 1
134 1 12 ARG QB 1 16 THR H . . 5.500 4.578 3.488 5.501 0.001 12 0 "[ . 1 . 2]" 1
135 1 13 LYS H 1 14 HIS H . . 4.940 2.604 1.898 3.638 . 0 0 "[ . 1 . 2]" 1
136 1 13 LYS H 1 14 HIS HA . . 5.500 5.026 4.609 5.502 0.002 20 0 "[ . 1 . 2]" 1
137 1 13 LYS QB 1 14 HIS H . . 4.940 3.061 1.939 4.003 . 0 0 "[ . 1 . 2]" 1
138 1 14 HIS H 1 15 ILE H . . 4.990 2.554 1.899 3.207 . 0 0 "[ . 1 . 2]" 1
139 1 14 HIS HA 1 16 THR H . . 5.010 4.445 3.677 5.023 0.013 14 0 "[ . 1 . 2]" 1
140 1 14 HIS QB 1 15 ILE MG . . 4.590 4.503 4.188 4.708 0.118 13 0 "[ . 1 . 2]" 1
141 1 14 HIS QB 1 16 THR H . . 4.660 4.399 4.011 4.683 0.023 13 0 "[ . 1 . 2]" 1
142 1 14 HIS HB2 1 15 ILE H . . 4.460 3.069 2.597 3.515 . 0 0 "[ . 1 . 2]" 1
143 1 14 HIS HB2 1 16 THR H . . 5.340 4.980 4.499 5.352 0.012 13 0 "[ . 1 . 2]" 1
144 1 14 HIS HB3 1 15 ILE H . . 4.460 2.967 2.176 3.907 . 0 0 "[ . 1 . 2]" 1
145 1 14 HIS HB3 1 16 THR H . . 5.340 4.909 4.502 5.418 0.078 5 0 "[ . 1 . 2]" 1
146 1 14 HIS HD2 1 15 ILE H . . 5.270 5.020 2.865 5.278 0.008 19 0 "[ . 1 . 2]" 1
147 1 15 ILE H 1 15 ILE HG12 . . 4.460 4.022 1.924 4.464 0.004 5 0 "[ . 1 . 2]" 1
148 1 15 ILE H 1 15 ILE QG . . 3.910 3.240 1.916 3.972 0.062 5 0 "[ . 1 . 2]" 1
149 1 15 ILE H 1 15 ILE HG13 . . 4.460 3.572 1.944 4.462 0.002 18 0 "[ . 1 . 2]" 1
150 1 15 ILE H 1 15 ILE MG . . 4.380 2.999 1.916 3.877 . 0 0 "[ . 1 . 2]" 1
151 1 15 ILE H 1 16 THR H . . 4.150 2.394 1.983 2.675 . 0 0 "[ . 1 . 2]" 1
152 1 15 ILE HB 1 16 THR H . . 4.260 3.351 2.593 4.186 . 0 0 "[ . 1 . 2]" 1
153 1 15 ILE QG 1 16 THR H . . 4.650 3.978 3.567 4.279 . 0 0 "[ . 1 . 2]" 1
154 1 15 ILE MG 1 16 THR H . . 3.850 3.085 2.016 3.885 0.035 13 0 "[ . 1 . 2]" 1
155 1 15 ILE MG 1 16 THR HA . . 4.560 4.016 3.530 4.582 0.022 14 0 "[ . 1 . 2]" 1
156 1 15 ILE MG 1 16 THR MG . . 4.370 3.414 2.035 4.321 . 0 0 "[ . 1 . 2]" 1
157 1 16 THR H 1 16 THR MG . . 3.890 2.998 1.983 3.892 0.002 11 0 "[ . 1 . 2]" 1
158 1 16 THR HA 1 16 THR MG . . 3.710 2.552 2.049 3.207 . 0 0 "[ . 1 . 2]" 1
stop_
save_