NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
550714 |
2lkq   |
18009 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lkq
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 220
_Distance_constraint_stats_list.Viol_count 1085
_Distance_constraint_stats_list.Viol_total 3956.819
_Distance_constraint_stats_list.Viol_max 0.718
_Distance_constraint_stats_list.Viol_rms 0.1135
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0450
_Distance_constraint_stats_list.Viol_average_violations_only 0.1823
_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 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 SER 0.467 0.055 5 0 "[ . 1 . 2]"
1 4 SER 4.140 0.161 5 0 "[ . 1 . 2]"
1 5 LEU 5.592 0.222 20 0 "[ . 1 . 2]"
1 6 ARG 8.400 0.424 5 0 "[ . 1 . 2]"
1 7 SER 15.715 0.424 5 0 "[ . 1 . 2]"
1 8 ARG 33.114 0.718 19 20 [*****-************+*]
1 9 TRP 35.900 0.718 19 20 [*****-************+*]
1 10 GLY 4.966 0.339 19 0 "[ . 1 . 2]"
1 11 ARG 19.406 0.336 3 0 "[ . 1 . 2]"
1 12 PHE 16.614 0.336 3 0 "[ . 1 . 2]"
1 13 LEU 22.143 0.495 10 0 "[ . 1 . 2]"
1 14 LEU 15.043 0.488 6 0 "[ . 1 . 2]"
1 15 GLN 14.634 0.422 8 0 "[ . 1 . 2]"
1 16 ARG 50.311 0.495 10 0 "[ . 1 . 2]"
1 17 GLY 46.786 0.546 15 12 "[ . ******- +* ***]"
1 18 SER 21.304 0.460 15 0 "[ . 1 . 2]"
1 19 TRP 24.109 0.546 15 12 "[ . ******- +* ***]"
1 20 THR 1.165 0.053 9 0 "[ . 1 . 2]"
1 21 GLY 0.404 0.030 9 0 "[ . 1 . 2]"
1 22 PRO 0.567 0.193 4 0 "[ . 1 . 2]"
1 23 ARG 0.386 0.193 4 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 ARG H 1 2 ARG QD . . 5.500 3.807 2.275 4.937 . 0 0 "[ . 1 . 2]" 1
2 1 2 ARG H 1 3 SER H . . 4.000 3.430 2.657 3.995 . 0 0 "[ . 1 . 2]" 1
3 1 2 ARG HA 1 3 SER H . . 3.210 2.520 2.155 2.911 . 0 0 "[ . 1 . 2]" 1
4 1 2 ARG QB 1 2 ARG QG . . 2.330 2.047 1.991 2.087 . 0 0 "[ . 1 . 2]" 1
5 1 3 SER H 1 3 SER HB2 . . 4.210 3.312 2.520 4.037 . 0 0 "[ . 1 . 2]" 1
6 1 3 SER H 1 3 SER QB . . 3.700 2.921 2.361 3.451 . 0 0 "[ . 1 . 2]" 1
7 1 3 SER H 1 3 SER HB3 . . 4.210 3.487 2.526 4.010 . 0 0 "[ . 1 . 2]" 1
8 1 3 SER H 1 5 LEU H . . 4.930 4.234 3.839 4.649 . 0 0 "[ . 1 . 2]" 1
9 1 3 SER HA 1 3 SER QB . . 2.370 2.269 2.177 2.372 0.002 6 0 "[ . 1 . 2]" 1
10 1 3 SER HA 1 7 SER H . . 3.430 3.453 3.446 3.485 0.055 5 0 "[ . 1 . 2]" 1
11 1 4 SER H 1 4 SER HB2 . . 4.000 2.555 2.457 2.764 . 0 0 "[ . 1 . 2]" 1
12 1 4 SER H 1 4 SER HB3 . . 4.000 3.371 2.650 3.695 . 0 0 "[ . 1 . 2]" 1
13 1 4 SER H 1 5 LEU H . . 3.480 2.144 2.040 2.635 . 0 0 "[ . 1 . 2]" 1
14 1 4 SER HA 1 5 LEU H . . 3.360 3.390 3.388 3.397 0.037 5 0 "[ . 1 . 2]" 1
15 1 4 SER HA 1 8 ARG H . . 4.160 4.301 4.283 4.321 0.161 5 0 "[ . 1 . 2]" 1
16 1 4 SER QB 1 5 LEU H . . 3.080 3.116 3.100 3.120 0.040 13 0 "[ . 1 . 2]" 1
17 1 4 SER QB 1 5 LEU QB . . 5.340 4.133 3.860 4.453 . 0 0 "[ . 1 . 2]" 1
18 1 4 SER QB 1 5 LEU HG . . 5.340 3.560 2.712 4.111 . 0 0 "[ . 1 . 2]" 1
19 1 4 SER QB 1 8 ARG QB . . 5.340 4.489 4.334 4.822 . 0 0 "[ . 1 . 2]" 1
20 1 5 LEU H 1 5 LEU QB . . 3.580 2.913 2.627 3.110 . 0 0 "[ . 1 . 2]" 1
21 1 5 LEU H 1 5 LEU MD1 . . 4.460 3.608 2.471 4.106 . 0 0 "[ . 1 . 2]" 1
22 1 5 LEU H 1 5 LEU MD2 . . 4.460 3.255 2.730 4.218 . 0 0 "[ . 1 . 2]" 1
23 1 5 LEU H 1 5 LEU HG . . 2.870 2.294 1.943 2.867 . 0 0 "[ . 1 . 2]" 1
24 1 5 LEU HA 1 5 LEU HG . . 3.930 3.427 2.762 3.628 . 0 0 "[ . 1 . 2]" 1
25 1 5 LEU HA 1 8 ARG H . . 3.030 3.236 3.189 3.252 0.222 20 0 "[ . 1 . 2]" 1
26 1 5 LEU HA 1 8 ARG QB . . 2.400 2.402 2.329 2.455 0.055 19 0 "[ . 1 . 2]" 1
27 1 5 LEU HA 1 9 TRP H . . 5.490 4.917 4.566 5.009 . 0 0 "[ . 1 . 2]" 1
28 1 5 LEU QD 1 6 ARG H . . 4.620 3.078 2.309 3.951 . 0 0 "[ . 1 . 2]" 1
29 1 6 ARG H 1 6 ARG QB . . 3.500 2.200 2.098 2.527 . 0 0 "[ . 1 . 2]" 1
30 1 6 ARG H 1 6 ARG QD . . 4.300 4.116 3.571 4.295 . 0 0 "[ . 1 . 2]" 1
31 1 6 ARG H 1 6 ARG QG . . 3.990 3.520 2.334 4.003 0.013 13 0 "[ . 1 . 2]" 1
32 1 6 ARG HA 1 6 ARG QD . . 4.060 3.317 1.989 4.044 . 0 0 "[ . 1 . 2]" 1
33 1 6 ARG HA 1 6 ARG QG . . 2.750 2.265 2.107 2.521 . 0 0 "[ . 1 . 2]" 1
34 1 6 ARG HA 1 7 SER H . . 2.900 3.301 3.296 3.324 0.424 5 0 "[ . 1 . 2]" 1
35 1 6 ARG HA 1 9 TRP H . . 4.780 4.798 4.785 4.834 0.054 5 0 "[ . 1 . 2]" 1
36 1 6 ARG QG 1 7 SER H . . 4.820 4.529 4.203 4.761 . 0 0 "[ . 1 . 2]" 1
37 1 7 SER H 1 8 ARG QB . . 4.100 3.582 3.572 3.665 . 0 0 "[ . 1 . 2]" 1
38 1 7 SER HA 1 8 ARG H . . 3.020 3.355 3.345 3.417 0.397 19 0 "[ . 1 . 2]" 1
39 1 7 SER HA 1 10 GLY H . . 5.500 3.428 3.274 3.506 . 0 0 "[ . 1 . 2]" 1
40 1 7 SER HA 1 11 ARG H . . 5.500 5.488 4.941 5.537 0.037 12 0 "[ . 1 . 2]" 1
41 1 7 SER QB 1 8 ARG H . . 3.870 3.279 3.074 3.347 . 0 0 "[ . 1 . 2]" 1
42 1 7 SER QB 1 8 ARG QB . . 5.340 4.618 4.418 4.753 . 0 0 "[ . 1 . 2]" 1
43 1 7 SER HB2 1 8 ARG H . . 4.420 4.089 3.700 4.442 0.022 18 0 "[ . 1 . 2]" 1
44 1 7 SER HB3 1 8 ARG H . . 4.420 3.481 3.244 3.626 . 0 0 "[ . 1 . 2]" 1
45 1 8 ARG H 1 8 ARG QB . . 3.020 2.162 2.147 2.248 . 0 0 "[ . 1 . 2]" 1
46 1 8 ARG H 1 8 ARG QG . . 3.840 4.023 3.997 4.027 0.187 3 0 "[ . 1 . 2]" 1
47 1 8 ARG H 1 9 TRP H . . 3.120 2.727 2.699 2.955 . 0 0 "[ . 1 . 2]" 1
48 1 8 ARG HA 1 8 ARG QB . . 2.460 2.238 2.226 2.351 . 0 0 "[ . 1 . 2]" 1
49 1 8 ARG HA 1 9 TRP H . . 2.850 3.515 3.500 3.568 0.718 19 20 [*****-************+*] 1
50 1 8 ARG HA 1 12 PHE H . . 4.270 4.199 3.911 4.311 0.041 14 0 "[ . 1 . 2]" 1
51 1 8 ARG QB 1 8 ARG QG . . 2.400 2.020 2.019 2.021 . 0 0 "[ . 1 . 2]" 1
52 1 8 ARG QB 1 9 TRP HD1 . . 5.460 4.319 3.849 4.423 . 0 0 "[ . 1 . 2]" 1
53 1 8 ARG QB 1 9 TRP HE3 . . 5.420 5.346 5.227 5.435 0.015 5 0 "[ . 1 . 2]" 1
54 1 8 ARG QB 1 10 GLY H . . 4.690 4.498 4.272 4.533 . 0 0 "[ . 1 . 2]" 1
55 1 8 ARG QB 1 12 PHE QD . . 5.500 5.439 5.240 5.531 0.031 11 0 "[ . 1 . 2]" 1
56 1 8 ARG QD 1 9 TRP H . . 2.400 2.503 2.474 2.550 0.150 17 0 "[ . 1 . 2]" 1
57 1 8 ARG QG 1 9 TRP H . . 4.340 3.779 3.699 3.894 . 0 0 "[ . 1 . 2]" 1
58 1 9 TRP H 1 9 TRP HB2 . . 3.500 2.822 2.812 2.828 . 0 0 "[ . 1 . 2]" 1
59 1 9 TRP H 1 9 TRP HB3 . . 3.340 3.569 3.552 3.577 0.237 13 0 "[ . 1 . 2]" 1
60 1 9 TRP H 1 9 TRP HD1 . . 4.770 2.559 2.545 2.579 . 0 0 "[ . 1 . 2]" 1
61 1 9 TRP H 1 9 TRP HE3 . . 4.970 4.551 4.516 4.582 . 0 0 "[ . 1 . 2]" 1
62 1 9 TRP H 1 9 TRP HZ2 . . 5.500 5.768 5.728 5.792 0.292 13 0 "[ . 1 . 2]" 1
63 1 9 TRP H 1 10 GLY H . . 2.710 2.579 2.563 2.679 . 0 0 "[ . 1 . 2]" 1
64 1 9 TRP HA 1 9 TRP HD1 . . 4.320 4.547 4.512 4.556 0.236 14 0 "[ . 1 . 2]" 1
65 1 9 TRP HA 1 9 TRP HE3 . . 2.940 2.949 2.903 2.972 0.032 13 0 "[ . 1 . 2]" 1
66 1 9 TRP HA 1 10 GLY H . . 3.080 3.322 3.292 3.419 0.339 19 0 "[ . 1 . 2]" 1
67 1 9 TRP HA 1 12 PHE H . . 5.500 3.627 3.394 3.810 . 0 0 "[ . 1 . 2]" 1
68 1 9 TRP HA 1 12 PHE HB2 . . 5.500 3.596 3.458 3.781 . 0 0 "[ . 1 . 2]" 1
69 1 9 TRP HA 1 12 PHE HB3 . . 5.500 2.287 2.185 2.402 . 0 0 "[ . 1 . 2]" 1
70 1 9 TRP HB2 1 10 GLY H . . 4.570 3.464 3.175 3.539 . 0 0 "[ . 1 . 2]" 1
71 1 9 TRP HB3 1 9 TRP HE3 . . 3.250 2.653 2.644 2.668 . 0 0 "[ . 1 . 2]" 1
72 1 9 TRP HB3 1 10 GLY H . . 5.500 4.410 4.247 4.446 . 0 0 "[ . 1 . 2]" 1
73 1 9 TRP HD1 1 10 GLY H . . 5.500 4.415 4.228 4.467 . 0 0 "[ . 1 . 2]" 1
74 1 9 TRP HD1 1 13 LEU MD2 . . 5.410 5.220 5.157 5.363 . 0 0 "[ . 1 . 2]" 1
75 1 9 TRP HE3 1 12 PHE QB . . 5.340 3.894 3.759 4.038 . 0 0 "[ . 1 . 2]" 1
76 1 9 TRP HE3 1 12 PHE QE . . 5.020 4.428 3.318 5.046 0.026 14 0 "[ . 1 . 2]" 1
77 1 9 TRP HE3 1 13 LEU HA . . 5.500 5.526 5.503 5.540 0.040 12 0 "[ . 1 . 2]" 1
78 1 10 GLY H 1 13 LEU MD2 . . 5.500 4.429 4.380 4.488 . 0 0 "[ . 1 . 2]" 1
79 1 10 GLY HA2 1 13 LEU H . . 4.800 4.453 4.326 4.566 . 0 0 "[ . 1 . 2]" 1
80 1 10 GLY HA2 1 13 LEU MD2 . . 5.500 4.595 4.486 4.655 . 0 0 "[ . 1 . 2]" 1
81 1 10 GLY HA3 1 11 ARG H . . 3.460 2.641 2.550 2.743 . 0 0 "[ . 1 . 2]" 1
82 1 10 GLY HA3 1 11 ARG HB3 . . 5.500 5.204 5.122 5.290 . 0 0 "[ . 1 . 2]" 1
83 1 10 GLY HA3 1 13 LEU MD2 . . 5.500 5.490 5.397 5.517 0.017 19 0 "[ . 1 . 2]" 1
84 1 11 ARG H 1 11 ARG HB2 . . 2.440 2.537 2.499 2.600 0.160 12 0 "[ . 1 . 2]" 1
85 1 11 ARG H 1 11 ARG HB3 . . 2.510 2.684 2.636 2.737 0.227 18 0 "[ . 1 . 2]" 1
86 1 11 ARG H 1 11 ARG QG . . 4.580 4.010 3.991 4.051 . 0 0 "[ . 1 . 2]" 1
87 1 11 ARG H 1 12 PHE H . . 2.620 2.270 2.183 2.387 . 0 0 "[ . 1 . 2]" 1
88 1 11 ARG HA 1 11 ARG HB2 . . 2.400 2.568 2.543 2.594 0.194 18 0 "[ . 1 . 2]" 1
89 1 11 ARG HA 1 12 PHE H . . 3.190 3.497 3.440 3.526 0.336 3 0 "[ . 1 . 2]" 1
90 1 11 ARG HA 1 13 LEU H . . 4.820 4.394 4.091 4.591 . 0 0 "[ . 1 . 2]" 1
91 1 11 ARG HA 1 14 LEU H . . 3.630 3.491 3.358 3.644 0.014 18 0 "[ . 1 . 2]" 1
92 1 11 ARG HA 1 14 LEU QB . . 5.120 3.073 2.643 3.495 . 0 0 "[ . 1 . 2]" 1
93 1 11 ARG HB2 1 11 ARG QD . . 3.270 2.784 2.112 3.269 . 0 0 "[ . 1 . 2]" 1
94 1 11 ARG HB2 1 11 ARG HE . . 5.320 3.657 2.267 4.903 . 0 0 "[ . 1 . 2]" 1
95 1 11 ARG HB2 1 11 ARG QG . . 2.400 2.246 2.133 2.445 0.045 12 0 "[ . 1 . 2]" 1
96 1 11 ARG HB2 1 12 PHE H . . 3.630 3.831 3.753 3.923 0.293 18 0 "[ . 1 . 2]" 1
97 1 11 ARG HB3 1 11 ARG QD . . 3.080 2.369 2.014 2.933 . 0 0 "[ . 1 . 2]" 1
98 1 11 ARG HB3 1 11 ARG QG . . 2.570 2.428 2.238 2.506 . 0 0 "[ . 1 . 2]" 1
99 1 11 ARG HB3 1 12 PHE H . . 3.850 2.815 2.663 3.077 . 0 0 "[ . 1 . 2]" 1
100 1 11 ARG QG 1 12 PHE H . . 4.580 4.169 3.975 4.539 . 0 0 "[ . 1 . 2]" 1
101 1 12 PHE H 1 12 PHE HB2 . . 3.530 2.458 2.343 2.741 . 0 0 "[ . 1 . 2]" 1
102 1 12 PHE H 1 12 PHE QB . . 2.960 2.244 2.218 2.266 . 0 0 "[ . 1 . 2]" 1
103 1 12 PHE H 1 12 PHE HB3 . . 3.530 2.614 2.373 2.740 . 0 0 "[ . 1 . 2]" 1
104 1 12 PHE H 1 12 PHE QD . . 4.150 4.151 4.115 4.192 0.042 14 0 "[ . 1 . 2]" 1
105 1 12 PHE H 1 13 LEU H . . 3.080 2.755 2.552 2.870 . 0 0 "[ . 1 . 2]" 1
106 1 12 PHE H 1 13 LEU MD2 . . 5.500 3.981 3.804 4.103 . 0 0 "[ . 1 . 2]" 1
107 1 12 PHE HA 1 12 PHE QD . . 3.390 2.459 2.058 3.101 . 0 0 "[ . 1 . 2]" 1
108 1 12 PHE HA 1 12 PHE QE . . 4.770 4.463 4.294 4.688 . 0 0 "[ . 1 . 2]" 1
109 1 12 PHE HA 1 13 LEU H . . 3.310 3.548 3.524 3.556 0.246 1 0 "[ . 1 . 2]" 1
110 1 12 PHE HA 1 14 LEU H . . 5.500 4.042 3.685 4.220 . 0 0 "[ . 1 . 2]" 1
111 1 12 PHE HA 1 16 ARG H . . 5.500 5.566 5.508 5.654 0.154 17 0 "[ . 1 . 2]" 1
112 1 12 PHE QB 1 13 LEU H . . 3.670 2.461 2.379 2.622 . 0 0 "[ . 1 . 2]" 1
113 1 12 PHE QB 1 13 LEU HA . . 5.340 4.029 3.960 4.226 . 0 0 "[ . 1 . 2]" 1
114 1 12 PHE QD 1 13 LEU H . . 5.370 3.743 3.273 4.087 . 0 0 "[ . 1 . 2]" 1
115 1 12 PHE QD 1 13 LEU HA . . 5.500 3.811 2.854 4.353 . 0 0 "[ . 1 . 2]" 1
116 1 12 PHE QD 1 13 LEU MD1 . . 5.500 4.744 4.297 5.109 . 0 0 "[ . 1 . 2]" 1
117 1 12 PHE QD 1 13 LEU MD2 . . 3.870 2.636 2.108 2.963 . 0 0 "[ . 1 . 2]" 1
118 1 12 PHE QD 1 16 ARG QG . . 5.340 4.279 3.043 5.132 . 0 0 "[ . 1 . 2]" 1
119 1 12 PHE QE 1 13 LEU HA . . 5.500 5.108 4.489 5.498 . 0 0 "[ . 1 . 2]" 1
120 1 12 PHE QE 1 13 LEU MD2 . . 5.470 4.057 3.182 4.391 . 0 0 "[ . 1 . 2]" 1
121 1 13 LEU H 1 13 LEU MD1 . . 5.500 4.118 4.096 4.147 . 0 0 "[ . 1 . 2]" 1
122 1 13 LEU H 1 13 LEU MD2 . . 3.490 2.005 1.962 2.060 . 0 0 "[ . 1 . 2]" 1
123 1 13 LEU H 1 13 LEU HG . . 3.290 3.513 3.498 3.543 0.253 20 0 "[ . 1 . 2]" 1
124 1 13 LEU HA 1 13 LEU MD1 . . 2.940 2.699 2.585 2.749 . 0 0 "[ . 1 . 2]" 1
125 1 13 LEU HA 1 13 LEU MD2 . . 2.400 1.940 1.931 1.946 . 0 0 "[ . 1 . 2]" 1
126 1 13 LEU HA 1 13 LEU HG . . 3.680 3.681 3.670 3.687 0.007 1 0 "[ . 1 . 2]" 1
127 1 13 LEU HA 1 14 LEU H . . 3.360 3.498 3.440 3.524 0.164 15 0 "[ . 1 . 2]" 1
128 1 13 LEU HA 1 16 ARG H . . 2.950 3.423 3.382 3.445 0.495 10 0 "[ . 1 . 2]" 1
129 1 13 LEU HA 1 16 ARG QD . . 4.370 3.030 2.599 3.913 . 0 0 "[ . 1 . 2]" 1
130 1 14 LEU H 1 14 LEU HA . . 2.940 2.802 2.789 2.835 . 0 0 "[ . 1 . 2]" 1
131 1 14 LEU H 1 14 LEU QB . . 2.440 2.287 2.021 2.552 0.112 13 0 "[ . 1 . 2]" 1
132 1 14 LEU H 1 14 LEU QD . . 3.320 2.671 1.908 3.301 . 0 0 "[ . 1 . 2]" 1
133 1 14 LEU H 1 14 LEU HG . . 3.880 3.025 2.103 3.904 0.024 1 0 "[ . 1 . 2]" 1
134 1 14 LEU H 1 15 GLN H . . 3.170 2.644 2.546 2.678 . 0 0 "[ . 1 . 2]" 1
135 1 14 LEU HA 1 14 LEU QB . . 2.400 2.358 2.135 2.532 0.132 1 0 "[ . 1 . 2]" 1
136 1 14 LEU HA 1 14 LEU MD1 . . 4.500 3.260 2.134 3.869 . 0 0 "[ . 1 . 2]" 1
137 1 14 LEU HA 1 14 LEU QD . . 3.070 2.470 1.980 3.135 0.065 12 0 "[ . 1 . 2]" 1
138 1 14 LEU HA 1 14 LEU MD2 . . 4.500 2.984 1.987 4.128 . 0 0 "[ . 1 . 2]" 1
139 1 14 LEU HA 1 15 GLN H . . 3.360 3.448 3.424 3.477 0.117 6 0 "[ . 1 . 2]" 1
140 1 14 LEU HA 1 17 GLY H . . 2.680 3.128 3.085 3.168 0.488 6 0 "[ . 1 . 2]" 1
141 1 14 LEU HA 1 18 SER H . . 3.770 2.779 2.705 2.851 . 0 0 "[ . 1 . 2]" 1
142 1 14 LEU QB 1 14 LEU MD1 . . 2.900 2.122 2.022 2.272 . 0 0 "[ . 1 . 2]" 1
143 1 14 LEU QB 1 14 LEU MD2 . . 2.900 2.175 1.928 2.356 . 0 0 "[ . 1 . 2]" 1
144 1 14 LEU QB 1 15 GLN H . . 4.380 3.067 2.872 3.526 . 0 0 "[ . 1 . 2]" 1
145 1 14 LEU QB 1 18 SER QB . . 4.750 2.505 2.191 2.904 . 0 0 "[ . 1 . 2]" 1
146 1 14 LEU QD 1 18 SER H . . 5.440 4.116 3.648 4.656 . 0 0 "[ . 1 . 2]" 1
147 1 15 GLN H 1 15 GLN HA . . 2.470 2.888 2.885 2.892 0.422 8 0 "[ . 1 . 2]" 1
148 1 15 GLN H 1 15 GLN QB . . 3.360 2.466 2.283 2.592 . 0 0 "[ . 1 . 2]" 1
149 1 15 GLN H 1 15 GLN QG . . 3.480 2.329 2.045 2.705 . 0 0 "[ . 1 . 2]" 1
150 1 15 GLN HA 1 15 GLN QE . . 5.340 4.442 3.034 5.290 . 0 0 "[ . 1 . 2]" 1
151 1 15 GLN HA 1 18 SER H . . 4.170 3.981 3.945 4.008 . 0 0 "[ . 1 . 2]" 1
152 1 15 GLN HA 1 19 TRP H . . 3.020 3.228 3.191 3.258 0.238 19 0 "[ . 1 . 2]" 1
153 1 15 GLN HA 1 19 TRP HE3 . . 5.500 4.838 4.588 5.507 0.007 6 0 "[ . 1 . 2]" 1
154 1 15 GLN HB2 1 15 GLN QG . . 2.400 2.300 2.163 2.486 0.086 20 0 "[ . 1 . 2]" 1
155 1 15 GLN HB3 1 15 GLN QG . . 2.400 2.349 2.134 2.458 0.058 13 0 "[ . 1 . 2]" 1
156 1 15 GLN QG 1 17 GLY H . . 5.500 5.180 4.462 5.498 . 0 0 "[ . 1 . 2]" 1
157 1 16 ARG H 1 16 ARG HA . . 2.480 2.948 2.947 2.948 0.468 18 0 "[ . 1 . 2]" 1
158 1 16 ARG H 1 16 ARG HG2 . . 3.200 2.635 2.388 3.130 . 0 0 "[ . 1 . 2]" 1
159 1 16 ARG H 1 16 ARG QG . . 2.790 2.332 2.197 2.431 . 0 0 "[ . 1 . 2]" 1
160 1 16 ARG H 1 16 ARG HG3 . . 3.200 2.794 2.244 3.233 0.033 13 0 "[ . 1 . 2]" 1
161 1 16 ARG H 1 17 GLY H . . 3.160 1.861 1.841 1.871 . 0 0 "[ . 1 . 2]" 1
162 1 16 ARG H 1 18 SER H . . 2.730 3.161 3.123 3.190 0.460 15 0 "[ . 1 . 2]" 1
163 1 16 ARG HA 1 16 ARG QG . . 3.280 3.127 2.807 3.343 0.063 11 0 "[ . 1 . 2]" 1
164 1 16 ARG HA 1 17 GLY H . . 3.180 3.398 3.375 3.411 0.231 13 0 "[ . 1 . 2]" 1
165 1 16 ARG QB 1 16 ARG QG . . 2.360 2.077 2.047 2.087 . 0 0 "[ . 1 . 2]" 1
166 1 16 ARG QB 1 17 GLY H . . 3.260 3.529 3.260 3.702 0.442 11 0 "[ . 1 . 2]" 1
167 1 16 ARG QB 1 17 GLY HA2 . . 5.340 4.448 4.164 4.658 . 0 0 "[ . 1 . 2]" 1
168 1 16 ARG HB2 1 16 ARG HE . . 5.500 3.419 2.614 4.522 . 0 0 "[ . 1 . 2]" 1
169 1 16 ARG HB2 1 17 GLY H . . 3.930 3.865 3.361 4.212 0.282 12 0 "[ . 1 . 2]" 1
170 1 16 ARG HB3 1 16 ARG HE . . 5.500 3.293 2.075 4.911 . 0 0 "[ . 1 . 2]" 1
171 1 16 ARG HB3 1 17 GLY H . . 3.930 4.229 4.088 4.411 0.481 17 0 "[ . 1 . 2]" 1
172 1 16 ARG QG 1 17 GLY H . . 3.600 3.011 2.438 3.630 0.030 5 0 "[ . 1 . 2]" 1
173 1 16 ARG QG 1 17 GLY HA2 . . 5.330 4.392 3.576 5.576 0.246 6 0 "[ . 1 . 2]" 1
174 1 17 GLY H 1 17 GLY HA2 . . 2.930 2.956 2.954 2.957 0.027 11 0 "[ . 1 . 2]" 1
175 1 17 GLY H 1 17 GLY HA3 . . 2.830 2.492 2.469 2.522 . 0 0 "[ . 1 . 2]" 1
176 1 17 GLY H 1 18 SER H . . 3.550 1.879 1.819 1.928 . 0 0 "[ . 1 . 2]" 1
177 1 17 GLY H 1 19 TRP H . . 2.600 3.110 3.057 3.146 0.546 15 12 "[ . ******- +* ***]" 1
178 1 17 GLY HA2 1 18 SER H . . 3.140 3.422 3.409 3.429 0.289 7 0 "[ . 1 . 2]" 1
179 1 17 GLY HA2 1 19 TRP H . . 5.090 4.354 4.321 4.377 . 0 0 "[ . 1 . 2]" 1
180 1 17 GLY HA2 1 20 THR HB . . 5.220 5.215 4.980 5.273 0.053 9 0 "[ . 1 . 2]" 1
181 1 18 SER H 1 18 SER QB . . 3.300 2.658 2.363 2.828 . 0 0 "[ . 1 . 2]" 1
182 1 18 SER H 1 19 TRP H . . 3.200 1.893 1.879 1.910 . 0 0 "[ . 1 . 2]" 1
183 1 18 SER HA 1 19 TRP H . . 3.030 3.383 3.378 3.391 0.361 14 0 "[ . 1 . 2]" 1
184 1 18 SER QB 1 19 TRP H . . 4.550 3.189 3.150 3.204 . 0 0 "[ . 1 . 2]" 1
185 1 18 SER QB 1 19 TRP HE3 . . 5.120 4.723 4.614 4.795 . 0 0 "[ . 1 . 2]" 1
186 1 19 TRP H 1 19 TRP QB . . 3.070 2.534 2.488 2.663 . 0 0 "[ . 1 . 2]" 1
187 1 19 TRP H 1 19 TRP HD1 . . 4.860 4.887 4.864 4.931 0.071 5 0 "[ . 1 . 2]" 1
188 1 19 TRP H 1 19 TRP HE3 . . 5.500 5.216 5.160 5.363 . 0 0 "[ . 1 . 2]" 1
189 1 19 TRP H 1 20 THR H . . 3.850 3.795 3.743 3.856 0.006 5 0 "[ . 1 . 2]" 1
190 1 19 TRP HA 1 19 TRP HD1 . . 3.970 4.021 3.930 4.053 0.083 9 0 "[ . 1 . 2]" 1
191 1 19 TRP HA 1 20 THR H . . 3.020 2.260 2.193 2.293 . 0 0 "[ . 1 . 2]" 1
192 1 19 TRP HA 1 21 GLY H . . 5.280 3.591 3.108 4.298 . 0 0 "[ . 1 . 2]" 1
193 1 19 TRP QB 1 19 TRP HE3 . . 3.790 2.484 2.456 2.497 . 0 0 "[ . 1 . 2]" 1
194 1 19 TRP QB 1 20 THR H . . 4.730 4.016 3.973 4.031 . 0 0 "[ . 1 . 2]" 1
195 1 19 TRP HD1 1 20 THR HA . . 5.500 4.112 3.881 4.211 . 0 0 "[ . 1 . 2]" 1
196 1 19 TRP HD1 1 21 GLY QA . . 4.340 3.703 3.268 4.129 . 0 0 "[ . 1 . 2]" 1
197 1 19 TRP HE3 1 20 THR H . . 5.500 5.523 5.509 5.531 0.031 7 0 "[ . 1 . 2]" 1
198 1 19 TRP HZ2 1 21 GLY HA2 . . 5.500 5.123 4.063 5.529 0.029 12 0 "[ . 1 . 2]" 1
199 1 19 TRP HZ2 1 21 GLY HA3 . . 5.500 5.034 4.509 5.530 0.030 9 0 "[ . 1 . 2]" 1
200 1 19 TRP HZ2 1 22 PRO QD . . 4.860 4.818 4.470 4.874 0.014 16 0 "[ . 1 . 2]" 1
201 1 20 THR H 1 20 THR HB . . 3.860 2.918 2.808 3.094 . 0 0 "[ . 1 . 2]" 1
202 1 20 THR H 1 20 THR MG . . 4.350 2.070 1.916 2.179 . 0 0 "[ . 1 . 2]" 1
203 1 20 THR H 1 21 GLY H . . 3.770 2.904 2.325 3.436 . 0 0 "[ . 1 . 2]" 1
204 1 20 THR HA 1 20 THR MG . . 3.650 3.196 3.190 3.207 . 0 0 "[ . 1 . 2]" 1
205 1 20 THR HA 1 21 GLY H . . 3.340 2.880 2.517 3.252 . 0 0 "[ . 1 . 2]" 1
206 1 20 THR HB 1 21 GLY H . . 4.770 4.580 4.412 4.666 . 0 0 "[ . 1 . 2]" 1
207 1 20 THR MG 1 21 GLY H . . 5.500 3.512 2.854 4.023 . 0 0 "[ . 1 . 2]" 1
208 1 21 GLY H 1 22 PRO HD2 . . 5.500 4.623 4.341 4.768 . 0 0 "[ . 1 . 2]" 1
209 1 21 GLY H 1 22 PRO HD3 . . 5.500 4.982 4.775 5.082 . 0 0 "[ . 1 . 2]" 1
210 1 21 GLY QA 1 22 PRO QD . . 2.810 2.014 1.954 2.035 . 0 0 "[ . 1 . 2]" 1
211 1 21 GLY HA2 1 22 PRO HD2 . . 3.690 2.811 2.672 3.020 . 0 0 "[ . 1 . 2]" 1
212 1 21 GLY HA2 1 22 PRO HD3 . . 3.690 2.549 2.444 2.729 . 0 0 "[ . 1 . 2]" 1
213 1 21 GLY HA3 1 22 PRO HD2 . . 3.690 2.239 2.074 2.359 . 0 0 "[ . 1 . 2]" 1
214 1 21 GLY HA3 1 22 PRO HD3 . . 3.690 3.113 2.905 3.247 . 0 0 "[ . 1 . 2]" 1
215 1 22 PRO HA 1 23 ARG H . . 3.180 2.419 2.153 3.373 0.193 4 0 "[ . 1 . 2]" 1
216 1 22 PRO QB 1 23 ARG H . . 4.570 3.632 2.224 3.911 . 0 0 "[ . 1 . 2]" 1
217 1 23 ARG H 1 23 ARG QD . . 5.500 4.184 1.992 5.095 . 0 0 "[ . 1 . 2]" 1
218 1 23 ARG QB 1 23 ARG QG . . 2.310 2.051 1.992 2.087 . 0 0 "[ . 1 . 2]" 1
219 1 23 ARG HB2 1 23 ARG HE . . 5.500 4.020 2.264 5.173 . 0 0 "[ . 1 . 2]" 1
220 1 23 ARG HB3 1 23 ARG HE . . 5.500 4.014 2.679 5.047 . 0 0 "[ . 1 . 2]" 1
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