NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
380267 |
1icy   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1icy
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 188
_Distance_constraint_stats_list.Viol_count 241
_Distance_constraint_stats_list.Viol_total 198.260
_Distance_constraint_stats_list.Viol_max 0.193
_Distance_constraint_stats_list.Viol_rms 0.0154
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0036
_Distance_constraint_stats_list.Viol_average_violations_only 0.0484
_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 5 PRO 0.204 0.083 17 0 "[ . 1 . ]"
1 6 ASP 0.204 0.083 17 0 "[ . 1 . ]"
1 10 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 11 ASP 0.000 0.000 . 0 "[ . 1 . ]"
1 12 ALA 0.759 0.090 16 0 "[ . 1 . ]"
1 13 PRO 0.120 0.120 14 0 "[ . 1 . ]"
1 14 ALA 0.228 0.120 14 0 "[ . 1 . ]"
1 15 GLU 1.245 0.085 10 0 "[ . 1 . ]"
1 16 ASP 0.656 0.080 7 0 "[ . 1 . ]"
1 17 LEU 0.076 0.020 3 0 "[ . 1 . ]"
1 18 ALA 0.611 0.081 2 0 "[ . 1 . ]"
1 19 ARG 1.344 0.088 4 0 "[ . 1 . ]"
1 20 TYR 1.286 0.193 15 0 "[ . 1 . ]"
1 21 TYR 1.422 0.193 15 0 "[ . 1 . ]"
1 22 SER 1.055 0.088 4 0 "[ . 1 . ]"
1 23 ALA 0.548 0.090 11 0 "[ . 1 . ]"
1 24 LEU 0.658 0.078 10 0 "[ . 1 . ]"
1 25 ARG 0.403 0.076 2 0 "[ . 1 . ]"
1 26 HIS 0.895 0.090 11 0 "[ . 1 . ]"
1 27 TYR 1.748 0.096 9 0 "[ . 1 . ]"
1 28 ILE 0.879 0.073 2 0 "[ . 1 . ]"
1 29 ASN 1.787 0.090 10 0 "[ . 1 . ]"
1 30 LEU 0.908 0.090 10 0 "[ . 1 . ]"
1 31 ALA 0.330 0.066 11 0 "[ . 1 . ]"
1 32 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 33 ARG 0.227 0.095 4 0 "[ . 1 . ]"
1 34 GLN 0.521 0.076 4 0 "[ . 1 . ]"
1 35 ARG 0.585 0.177 15 0 "[ . 1 . ]"
1 36 TYR 0.306 0.177 15 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 5 PRO HA 1 6 ASP H . . 3.390 2.653 2.131 3.473 0.083 17 0 "[ . 1 . ]" 1
2 1 10 GLU H 1 13 PRO QB . . 4.920 3.790 2.528 4.518 . 0 0 "[ . 1 . ]" 1
3 1 10 GLU HA 1 11 ASP H . . 3.270 2.446 2.213 2.708 . 0 0 "[ . 1 . ]" 1
4 1 12 ALA H 1 12 ALA HA . . 2.740 2.694 2.330 2.830 0.090 16 0 "[ . 1 . ]" 1
5 1 13 PRO HA 1 14 ALA H . . 3.050 2.375 2.141 3.170 0.120 14 0 "[ . 1 . ]" 1
6 1 13 PRO QB 1 14 ALA H . . 4.210 2.964 1.995 3.786 . 0 0 "[ . 1 . ]" 1
7 1 13 PRO HB2 1 14 ALA H . . 4.570 3.144 2.019 4.060 . 0 0 "[ . 1 . ]" 1
8 1 13 PRO HB3 1 14 ALA H . . 4.570 3.701 3.100 4.526 . 0 0 "[ . 1 . ]" 1
9 1 14 ALA H 1 15 GLU H . . 2.620 2.544 2.386 2.705 0.085 10 0 "[ . 1 . ]" 1
10 1 15 GLU H 1 15 GLU HA . . 2.900 2.938 2.874 2.984 0.084 12 0 "[ . 1 . ]" 1
11 1 15 GLU H 1 15 GLU HB2 . . 3.700 2.290 2.098 2.772 . 0 0 "[ . 1 . ]" 1
12 1 15 GLU H 1 15 GLU QB . . 3.440 2.254 2.077 2.688 . 0 0 "[ . 1 . ]" 1
13 1 15 GLU H 1 15 GLU HB3 . . 3.700 3.404 3.256 3.613 . 0 0 "[ . 1 . ]" 1
14 1 15 GLU H 1 16 ASP H . . 2.770 2.641 2.032 2.833 0.063 16 0 "[ . 1 . ]" 1
15 1 15 GLU H 1 18 ALA MB . . 6.530 4.453 3.751 4.936 . 0 0 "[ . 1 . ]" 1
16 1 15 GLU HA 1 16 ASP H . . 3.080 3.055 2.927 3.152 0.072 14 0 "[ . 1 . ]" 1
17 1 15 GLU HA 1 18 ALA MB . . 5.040 2.420 1.875 4.180 . 0 0 "[ . 1 . ]" 1
18 1 15 GLU QB 1 16 ASP H . . 4.080 3.755 3.664 3.793 . 0 0 "[ . 1 . ]" 1
19 1 15 GLU HB2 1 16 ASP H . . 4.290 4.187 4.049 4.237 . 0 0 "[ . 1 . ]" 1
20 1 15 GLU HB3 1 16 ASP H . . 4.290 4.246 4.136 4.291 0.001 1 0 "[ . 1 . ]" 1
21 1 16 ASP H 1 16 ASP HB2 . . 3.520 2.569 2.057 3.576 0.056 12 0 "[ . 1 . ]" 1
22 1 16 ASP H 1 16 ASP HB3 . . 3.520 3.114 2.363 3.600 0.080 7 0 "[ . 1 . ]" 1
23 1 16 ASP H 1 17 LEU H . . 3.240 2.711 1.979 3.190 . 0 0 "[ . 1 . ]" 1
24 1 16 ASP HA 1 19 ARG H . . 4.200 3.791 3.483 4.203 0.003 16 0 "[ . 1 . ]" 1
25 1 16 ASP HA 1 19 ARG QB . . 4.980 3.685 2.717 4.275 . 0 0 "[ . 1 . ]" 1
26 1 16 ASP QB 1 17 LEU H . . 3.840 2.379 1.981 3.464 . 0 0 "[ . 1 . ]" 1
27 1 16 ASP HB2 1 17 LEU H . . 4.010 3.034 2.095 3.959 . 0 0 "[ . 1 . ]" 1
28 1 16 ASP HB3 1 17 LEU H . . 4.010 2.689 2.030 3.867 . 0 0 "[ . 1 . ]" 1
29 1 17 LEU H 1 17 LEU HG . . 4.540 2.474 1.948 4.510 . 0 0 "[ . 1 . ]" 1
30 1 17 LEU H 1 18 ALA H . . 3.140 2.620 2.427 2.908 . 0 0 "[ . 1 . ]" 1
31 1 17 LEU HA 1 17 LEU HG . . 3.890 3.371 3.041 3.645 . 0 0 "[ . 1 . ]" 1
32 1 17 LEU HA 1 18 ALA H . . 3.550 3.465 3.401 3.550 . 15 0 "[ . 1 . ]" 1
33 1 17 LEU HA 1 20 TYR H . . 3.950 3.263 2.971 3.618 . 0 0 "[ . 1 . ]" 1
34 1 17 LEU HA 1 20 TYR QB . . 4.920 2.651 2.051 4.097 . 0 0 "[ . 1 . ]" 1
35 1 17 LEU HA 1 20 TYR QD . . 6.800 2.683 1.998 4.570 . 0 0 "[ . 1 . ]" 1
36 1 17 LEU HA 1 20 TYR QE . . 7.630 4.344 2.140 6.664 . 0 0 "[ . 1 . ]" 1
37 1 17 LEU HA 1 21 TYR H . . 4.290 4.136 3.947 4.303 0.013 15 0 "[ . 1 . ]" 1
38 1 17 LEU QB 1 18 ALA H . . 4.760 3.256 2.531 3.925 . 0 0 "[ . 1 . ]" 1
39 1 17 LEU QB 1 20 TYR QD . . 8.520 3.407 2.627 5.037 . 0 0 "[ . 1 . ]" 1
40 1 17 LEU QB 1 21 TYR H . . 5.480 4.749 4.434 4.991 . 0 0 "[ . 1 . ]" 1
41 1 17 LEU QB 1 21 TYR QD . . 8.520 4.041 2.866 4.813 . 0 0 "[ . 1 . ]" 1
42 1 17 LEU QB 1 21 TYR QE . . 8.510 5.232 2.951 6.121 . 0 0 "[ . 1 . ]" 1
43 1 17 LEU MD1 1 20 TYR QD . . 8.670 4.234 2.010 5.346 . 0 0 "[ . 1 . ]" 1
44 1 17 LEU MD1 1 20 TYR QE . . 8.660 4.739 3.400 5.583 . 0 0 "[ . 1 . ]" 1
45 1 17 LEU MD2 1 20 TYR QD . . 8.670 3.806 2.270 5.052 . 0 0 "[ . 1 . ]" 1
46 1 17 LEU MD2 1 20 TYR QE . . 8.660 4.431 1.942 6.300 . 0 0 "[ . 1 . ]" 1
47 1 17 LEU HG 1 18 ALA H . . 4.260 3.779 2.344 4.280 0.020 3 0 "[ . 1 . ]" 1
48 1 17 LEU HG 1 20 TYR QD . . 7.640 5.090 3.899 5.779 . 0 0 "[ . 1 . ]" 1
49 1 18 ALA H 1 19 ARG H . . 2.620 2.613 2.500 2.701 0.081 2 0 "[ . 1 . ]" 1
50 1 18 ALA HA 1 21 TYR H . . 3.640 3.561 3.406 3.683 0.043 11 0 "[ . 1 . ]" 1
51 1 18 ALA HA 1 21 TYR QB . . 4.550 2.269 1.973 2.594 . 0 0 "[ . 1 . ]" 1
52 1 18 ALA HA 1 21 TYR QD . . 7.640 3.366 2.487 4.267 . 0 0 "[ . 1 . ]" 1
53 1 19 ARG H 1 19 ARG HB2 . . 3.580 2.313 2.034 3.653 0.073 7 0 "[ . 1 . ]" 1
54 1 19 ARG H 1 19 ARG QB . . 3.390 2.215 2.012 2.577 . 0 0 "[ . 1 . ]" 1
55 1 19 ARG H 1 19 ARG HB3 . . 3.580 3.251 2.634 3.642 0.062 11 0 "[ . 1 . ]" 1
56 1 19 ARG H 1 19 ARG HG2 . . 4.970 4.026 2.836 4.710 . 0 0 "[ . 1 . ]" 1
57 1 19 ARG H 1 19 ARG QG . . 4.340 3.257 1.980 3.954 . 0 0 "[ . 1 . ]" 1
58 1 19 ARG H 1 19 ARG HG3 . . 4.970 3.545 1.999 4.261 . 0 0 "[ . 1 . ]" 1
59 1 19 ARG HA 1 19 ARG QG . . 4.000 2.255 1.974 3.414 . 0 0 "[ . 1 . ]" 1
60 1 19 ARG HA 1 22 SER H . . 3.730 3.762 3.681 3.818 0.088 4 0 "[ . 1 . ]" 1
61 1 20 TYR H 1 21 TYR H . . 3.300 2.632 2.495 2.784 . 0 0 "[ . 1 . ]" 1
62 1 20 TYR HA 1 21 TYR H . . 3.270 3.333 3.153 3.463 0.193 15 0 "[ . 1 . ]" 1
63 1 20 TYR HA 1 23 ALA H . . 4.200 3.259 3.081 3.395 . 0 0 "[ . 1 . ]" 1
64 1 20 TYR HA 1 23 ALA MB . . 4.730 2.636 2.289 2.936 . 0 0 "[ . 1 . ]" 1
65 1 20 TYR QB 1 21 TYR QD . . 8.520 5.361 4.773 5.871 . 0 0 "[ . 1 . ]" 1
66 1 21 TYR HA 1 24 LEU H . . 3.950 3.566 3.361 3.833 . 0 0 "[ . 1 . ]" 1
67 1 21 TYR HA 1 24 LEU QB . . 4.520 3.568 2.848 3.888 . 0 0 "[ . 1 . ]" 1
68 1 21 TYR HA 1 24 LEU MD1 . . 6.160 2.786 2.002 5.170 . 0 0 "[ . 1 . ]" 1
69 1 21 TYR HA 1 24 LEU MD2 . . 6.160 4.268 1.865 5.090 . 0 0 "[ . 1 . ]" 1
70 1 21 TYR QD 1 22 SER H . . 7.640 4.084 3.483 4.583 . 0 0 "[ . 1 . ]" 1
71 1 21 TYR QD 1 22 SER HA . . 7.640 3.953 2.859 5.095 . 0 0 "[ . 1 . ]" 1
72 1 21 TYR QD 1 24 LEU MD1 . . 8.670 3.827 2.784 5.414 . 0 0 "[ . 1 . ]" 1
73 1 21 TYR QD 1 24 LEU MD2 . . 8.670 5.023 2.661 6.180 . 0 0 "[ . 1 . ]" 1
74 1 21 TYR QD 1 25 ARG QG . . 8.520 4.768 3.283 6.159 . 0 0 "[ . 1 . ]" 1
75 1 21 TYR QE 1 24 LEU MD1 . . 8.660 4.293 3.877 5.206 . 0 0 "[ . 1 . ]" 1
76 1 21 TYR QE 1 24 LEU MD2 . . 8.660 5.339 2.737 6.401 . 0 0 "[ . 1 . ]" 1
77 1 22 SER H 1 22 SER HB2 . . 3.450 2.375 2.104 3.502 0.052 5 0 "[ . 1 . ]" 1
78 1 22 SER H 1 22 SER HB3 . . 3.450 3.073 2.249 3.510 0.060 17 0 "[ . 1 . ]" 1
79 1 22 SER H 1 23 ALA H . . 3.210 2.658 2.523 2.826 . 0 0 "[ . 1 . ]" 1
80 1 22 SER HA 1 23 ALA H . . 3.520 3.502 3.412 3.552 0.032 5 0 "[ . 1 . ]" 1
81 1 22 SER HA 1 25 ARG H . . 3.790 3.255 3.069 3.381 . 0 0 "[ . 1 . ]" 1
82 1 22 SER HA 1 25 ARG HB2 . . 3.860 2.257 2.056 2.539 . 0 0 "[ . 1 . ]" 1
83 1 22 SER HA 1 25 ARG HB3 . . 3.860 3.329 2.492 3.761 . 0 0 "[ . 1 . ]" 1
84 1 22 SER HA 1 25 ARG QG . . 5.760 3.784 2.777 4.533 . 0 0 "[ . 1 . ]" 1
85 1 22 SER QB 1 23 ALA H . . 3.870 3.101 2.791 3.431 . 0 0 "[ . 1 . ]" 1
86 1 22 SER HB2 1 23 ALA H . . 4.140 3.689 3.238 4.113 . 0 0 "[ . 1 . ]" 1
87 1 22 SER HB3 1 23 ALA H . . 4.140 3.432 2.844 4.204 0.064 10 0 "[ . 1 . ]" 1
88 1 23 ALA H 1 24 LEU H . . 3.110 2.681 2.509 2.872 . 0 0 "[ . 1 . ]" 1
89 1 23 ALA HA 1 26 HIS H . . 3.700 3.273 3.071 3.383 . 0 0 "[ . 1 . ]" 1
90 1 23 ALA HA 1 26 HIS HB2 . . 3.550 3.542 3.396 3.640 0.090 11 0 "[ . 1 . ]" 1
91 1 23 ALA HA 1 26 HIS HB3 . . 3.550 3.444 3.234 3.637 0.087 10 0 "[ . 1 . ]" 1
92 1 24 LEU H 1 24 LEU HG . . 3.520 2.501 2.172 3.586 0.066 11 0 "[ . 1 . ]" 1
93 1 24 LEU HA 1 24 LEU HG . . 4.230 2.911 2.529 3.664 . 0 0 "[ . 1 . ]" 1
94 1 24 LEU HA 1 25 ARG H . . 3.480 3.501 3.470 3.556 0.076 2 0 "[ . 1 . ]" 1
95 1 24 LEU HA 1 27 TYR H . . 3.450 3.419 3.345 3.528 0.078 10 0 "[ . 1 . ]" 1
96 1 24 LEU QB 1 25 ARG H . . 4.240 3.077 2.710 3.670 . 0 0 "[ . 1 . ]" 1
97 1 24 LEU QB 1 28 ILE MD . . 6.940 3.054 2.107 4.653 . 0 0 "[ . 1 . ]" 1
98 1 24 LEU QD 1 27 TYR QE . . 10.230 4.765 3.191 5.846 . 0 0 "[ . 1 . ]" 1
99 1 24 LEU MD1 1 27 TYR QD . . 8.670 5.401 2.190 6.554 . 0 0 "[ . 1 . ]" 1
100 1 24 LEU MD2 1 27 TYR QD . . 8.670 4.453 2.944 5.667 . 0 0 "[ . 1 . ]" 1
101 1 24 LEU HG 1 25 ARG H . . 4.570 4.051 2.392 4.571 0.001 13 0 "[ . 1 . ]" 1
102 1 24 LEU HG 1 27 TYR QD . . 7.640 5.066 4.321 5.907 . 0 0 "[ . 1 . ]" 1
103 1 24 LEU HG 1 27 TYR QE . . 7.630 6.183 5.368 6.780 . 0 0 "[ . 1 . ]" 1
104 1 25 ARG H 1 25 ARG HB2 . . 3.360 2.163 2.042 2.382 . 0 0 "[ . 1 . ]" 1
105 1 25 ARG H 1 25 ARG HB3 . . 3.360 3.077 2.590 3.367 0.007 9 0 "[ . 1 . ]" 1
106 1 25 ARG H 1 25 ARG HG2 . . 5.070 4.286 3.527 4.656 . 0 0 "[ . 1 . ]" 1
107 1 25 ARG H 1 25 ARG QG . . 4.670 3.651 3.248 4.046 . 0 0 "[ . 1 . ]" 1
108 1 25 ARG H 1 25 ARG HG3 . . 5.070 4.026 3.407 4.453 . 0 0 "[ . 1 . ]" 1
109 1 25 ARG H 1 26 HIS H . . 3.480 2.634 2.527 2.886 . 0 0 "[ . 1 . ]" 1
110 1 25 ARG HA 1 28 ILE H . . 3.700 3.237 3.098 3.482 . 0 0 "[ . 1 . ]" 1
111 1 25 ARG HA 1 28 ILE HB . . 3.140 2.627 2.333 3.027 . 0 0 "[ . 1 . ]" 1
112 1 25 ARG HA 1 28 ILE MD . . 5.290 3.054 2.271 4.371 . 0 0 "[ . 1 . ]" 1
113 1 25 ARG HA 1 28 ILE QG . . 5.630 4.004 2.655 4.586 . 0 0 "[ . 1 . ]" 1
114 1 25 ARG HA 1 28 ILE MG . . 5.540 3.914 2.602 4.558 . 0 0 "[ . 1 . ]" 1
115 1 25 ARG HA 1 29 ASN H . . 4.350 4.228 4.043 4.371 0.021 15 0 "[ . 1 . ]" 1
116 1 26 HIS H 1 26 HIS HB2 . . 3.610 2.515 2.347 2.659 . 0 0 "[ . 1 . ]" 1
117 1 26 HIS H 1 26 HIS HB3 . . 3.610 2.525 2.286 2.803 . 0 0 "[ . 1 . ]" 1
118 1 26 HIS H 1 27 TYR H . . 3.050 2.749 2.588 2.870 . 0 0 "[ . 1 . ]" 1
119 1 26 HIS QB 1 27 TYR H . . 4.360 2.647 2.388 3.009 . 0 0 "[ . 1 . ]" 1
120 1 26 HIS HD2 1 27 TYR HA . . 5.500 5.246 3.425 5.584 0.084 3 0 "[ . 1 . ]" 1
121 1 26 HIS HD2 1 30 LEU QD . . 8.100 4.048 2.743 5.086 . 0 0 "[ . 1 . ]" 1
122 1 26 HIS HE1 1 30 LEU MD1 . . 6.530 3.704 2.325 5.336 . 0 0 "[ . 1 . ]" 1
123 1 26 HIS HE1 1 30 LEU MD2 . . 6.530 4.938 3.188 5.484 . 0 0 "[ . 1 . ]" 1
124 1 27 TYR H 1 27 TYR HB2 . . 3.300 2.250 1.947 2.936 . 0 0 "[ . 1 . ]" 1
125 1 27 TYR H 1 27 TYR QB . . 3.100 2.095 1.934 2.460 . 0 0 "[ . 1 . ]" 1
126 1 27 TYR H 1 27 TYR HB3 . . 3.300 3.157 2.104 3.396 0.096 9 0 "[ . 1 . ]" 1
127 1 27 TYR H 1 28 ILE H . . 2.830 2.661 2.554 2.833 0.003 14 0 "[ . 1 . ]" 1
128 1 27 TYR HA 1 30 LEU H . . 4.820 3.798 3.388 4.053 . 0 0 "[ . 1 . ]" 1
129 1 27 TYR HA 1 30 LEU MD1 . . 6.530 3.726 2.111 4.932 . 0 0 "[ . 1 . ]" 1
130 1 27 TYR HA 1 30 LEU QD . . 5.710 3.198 2.107 4.216 . 0 0 "[ . 1 . ]" 1
131 1 27 TYR HA 1 30 LEU MD2 . . 6.530 4.000 3.225 4.844 . 0 0 "[ . 1 . ]" 1
132 1 27 TYR QB 1 28 ILE H . . 3.860 2.531 2.120 2.783 . 0 0 "[ . 1 . ]" 1
133 1 27 TYR HB2 1 28 ILE H . . 4.140 2.881 2.140 4.131 . 0 0 "[ . 1 . ]" 1
134 1 27 TYR HB3 1 28 ILE H . . 4.140 3.085 2.542 3.442 . 0 0 "[ . 1 . ]" 1
135 1 27 TYR QD 1 30 LEU MD1 . . 8.670 4.802 2.620 6.056 . 0 0 "[ . 1 . ]" 1
136 1 27 TYR QD 1 30 LEU QD . . 8.410 4.067 2.613 5.260 . 0 0 "[ . 1 . ]" 1
137 1 27 TYR QD 1 30 LEU MD2 . . 8.670 4.750 3.279 5.992 . 0 0 "[ . 1 . ]" 1
138 1 27 TYR QE 1 30 LEU MD1 . . 8.660 5.702 3.716 6.485 . 0 0 "[ . 1 . ]" 1
139 1 27 TYR QE 1 30 LEU MD2 . . 8.660 5.549 3.993 6.490 . 0 0 "[ . 1 . ]" 1
140 1 28 ILE H 1 28 ILE HB . . 3.050 2.375 2.083 2.731 . 0 0 "[ . 1 . ]" 1
141 1 28 ILE H 1 28 ILE HG12 . . 4.600 3.734 2.078 4.515 . 0 0 "[ . 1 . ]" 1
142 1 28 ILE H 1 28 ILE QG . . 4.330 2.528 2.065 3.772 . 0 0 "[ . 1 . ]" 1
143 1 28 ILE H 1 28 ILE HG13 . . 4.600 2.678 2.166 4.042 . 0 0 "[ . 1 . ]" 1
144 1 28 ILE H 1 29 ASN H . . 3.330 2.518 2.214 2.729 . 0 0 "[ . 1 . ]" 1
145 1 28 ILE HA 1 29 ASN H . . 3.360 3.409 3.355 3.433 0.073 2 0 "[ . 1 . ]" 1
146 1 28 ILE HA 1 30 LEU H . . 4.600 3.510 3.260 3.703 . 0 0 "[ . 1 . ]" 1
147 1 28 ILE HA 1 31 ALA H . . 4.320 4.207 3.963 4.354 0.034 1 0 "[ . 1 . ]" 1
148 1 28 ILE HA 1 31 ALA MB . . 5.780 4.024 3.310 4.720 . 0 0 "[ . 1 . ]" 1
149 1 28 ILE HB 1 29 ASN H . . 3.610 3.398 3.183 3.600 . 0 0 "[ . 1 . ]" 1
150 1 28 ILE MG 1 29 ASN H . . 6.090 3.900 2.815 4.274 . 0 0 "[ . 1 . ]" 1
151 1 29 ASN H 1 29 ASN HB2 . . 3.390 2.289 2.065 2.686 . 0 0 "[ . 1 . ]" 1
152 1 29 ASN H 1 29 ASN QB . . 3.170 2.224 2.036 2.337 . 0 0 "[ . 1 . ]" 1
153 1 29 ASN H 1 29 ASN HB3 . . 3.390 3.230 2.570 3.470 0.080 3 0 "[ . 1 . ]" 1
154 1 29 ASN H 1 30 LEU H . . 3.020 2.485 2.291 2.679 . 0 0 "[ . 1 . ]" 1
155 1 29 ASN HA 1 30 LEU H . . 3.330 3.249 2.963 3.420 0.090 10 0 "[ . 1 . ]" 1
156 1 29 ASN QB 1 30 LEU H . . 4.130 3.515 3.109 3.803 . 0 0 "[ . 1 . ]" 1
157 1 29 ASN HB2 1 30 LEU H . . 4.450 3.997 3.314 4.322 . 0 0 "[ . 1 . ]" 1
158 1 29 ASN HB3 1 30 LEU H . . 4.450 3.949 3.482 4.359 . 0 0 "[ . 1 . ]" 1
159 1 30 LEU H 1 30 LEU HB2 . . 3.520 2.624 1.968 3.435 . 0 0 "[ . 1 . ]" 1
160 1 30 LEU H 1 30 LEU QB . . 3.290 2.412 1.951 2.795 . 0 0 "[ . 1 . ]" 1
161 1 30 LEU H 1 30 LEU HB3 . . 3.520 3.186 2.641 3.563 0.043 17 0 "[ . 1 . ]" 1
162 1 30 LEU H 1 30 LEU HG . . 4.720 4.211 2.577 4.726 0.006 8 0 "[ . 1 . ]" 1
163 1 30 LEU H 1 31 ALA H . . 3.080 2.404 1.905 2.813 . 0 0 "[ . 1 . ]" 1
164 1 30 LEU HA 1 30 LEU HG . . 4.010 2.463 2.109 3.763 . 0 0 "[ . 1 . ]" 1
165 1 30 LEU HA 1 31 ALA H . . 3.330 3.129 2.751 3.396 0.066 11 0 "[ . 1 . ]" 1
166 1 30 LEU HG 1 31 ALA H . . 5.340 5.017 4.655 5.404 0.064 4 0 "[ . 1 . ]" 1
167 1 31 ALA H 1 32 PRO HD2 . . 5.500 4.578 2.219 5.086 . 0 0 "[ . 1 . ]" 1
168 1 31 ALA H 1 32 PRO QD . . 5.350 3.912 2.189 4.439 . 0 0 "[ . 1 . ]" 1
169 1 31 ALA H 1 32 PRO HD3 . . 5.500 4.335 2.655 5.000 . 0 0 "[ . 1 . ]" 1
170 1 31 ALA MB 1 33 ARG H . . 6.530 4.447 3.387 5.345 . 0 0 "[ . 1 . ]" 1
171 1 31 ALA MB 1 35 ARG QD . . 6.940 4.422 2.761 5.087 . 0 0 "[ . 1 . ]" 1
172 1 32 PRO HA 1 33 ARG H . . 3.020 2.381 2.146 2.742 . 0 0 "[ . 1 . ]" 1
173 1 32 PRO QD 1 33 ARG H . . 5.590 4.501 3.976 4.913 . 0 0 "[ . 1 . ]" 1
174 1 33 ARG H 1 33 ARG HB2 . . 3.450 2.762 2.044 3.520 0.070 7 0 "[ . 1 . ]" 1
175 1 33 ARG H 1 33 ARG HB3 . . 3.450 3.280 2.811 3.545 0.095 4 0 "[ . 1 . ]" 1
176 1 34 GLN H 1 34 GLN HB2 . . 3.790 3.271 2.608 3.866 0.076 4 0 "[ . 1 . ]" 1
177 1 34 GLN H 1 34 GLN QB . . 3.550 2.870 2.461 3.208 . 0 0 "[ . 1 . ]" 1
178 1 34 GLN H 1 34 GLN HB3 . . 3.790 3.351 2.608 3.824 0.034 13 0 "[ . 1 . ]" 1
179 1 34 GLN H 1 35 ARG H . . 3.020 2.945 2.619 3.093 0.073 1 0 "[ . 1 . ]" 1
180 1 34 GLN HA 1 35 ARG H . . 3.140 2.585 2.327 3.034 . 0 0 "[ . 1 . ]" 1
181 1 35 ARG H 1 35 ARG QG . . 5.140 3.226 1.881 4.385 . 0 0 "[ . 1 . ]" 1
182 1 35 ARG H 1 36 TYR H . . 3.240 2.907 2.090 3.300 0.060 9 0 "[ . 1 . ]" 1
183 1 35 ARG HA 1 36 TYR H . . 3.390 2.910 2.544 3.567 0.177 15 0 "[ . 1 . ]" 1
184 1 35 ARG HA 1 36 TYR QD . . 7.640 5.666 4.742 6.461 . 0 0 "[ . 1 . ]" 1
185 1 35 ARG QG 1 36 TYR H . . 6.380 4.409 3.892 4.699 . 0 0 "[ . 1 . ]" 1
186 1 35 ARG QG 1 36 TYR QD . . 8.520 5.492 3.217 6.848 . 0 0 "[ . 1 . ]" 1
187 1 36 TYR H 1 36 TYR HB2 . . 3.550 3.158 2.129 3.502 . 0 0 "[ . 1 . ]" 1
188 1 36 TYR H 1 36 TYR HB3 . . 3.550 3.192 2.277 3.564 0.014 5 0 "[ . 1 . ]" 1
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