NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
612951 |
5mxs   |
34091 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5mxs
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 160
_Distance_constraint_stats_list.Viol_count 440
_Distance_constraint_stats_list.Viol_total 571.443
_Distance_constraint_stats_list.Viol_max 0.398
_Distance_constraint_stats_list.Viol_rms 0.0287
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0089
_Distance_constraint_stats_list.Viol_average_violations_only 0.0649
_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 TRP 4.422 0.398 18 0 "[ . 1 . 2]"
1 2 TYR 2.915 0.253 18 0 "[ . 1 . 2]"
1 3 HIS 3.631 0.125 18 0 "[ . 1 . 2]"
1 4 ARG 4.196 0.125 18 0 "[ . 1 . 2]"
1 5 LEU 6.768 0.246 18 0 "[ . 1 . 2]"
1 6 SER 2.373 0.160 20 0 "[ . 1 . 2]"
1 7 HIS 4.098 0.189 5 0 "[ . 1 . 2]"
1 8 LEU 4.871 0.183 19 0 "[ . 1 . 2]"
1 9 HIS 6.386 0.178 5 0 "[ . 1 . 2]"
1 10 SER 0.701 0.198 19 0 "[ . 1 . 2]"
1 11 ARG 1.518 0.183 19 0 "[ . 1 . 2]"
1 12 LEU 3.175 0.144 17 0 "[ . 1 . 2]"
1 13 GLN 3.792 0.198 19 0 "[ . 1 . 2]"
1 14 ASP 0.000 0.000 . 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 TRP HA 1 1 TRP HD1 . . 4.880 4.514 4.210 4.545 . 0 0 "[ . 1 . 2]" 1
2 1 1 TRP HA 1 1 TRP HE3 . . 4.080 4.206 4.168 4.478 0.398 18 0 "[ . 1 . 2]" 1
3 1 1 TRP HA 1 4 ARG QD . . 4.970 4.050 3.518 4.943 . 0 0 "[ . 1 . 2]" 1
4 1 1 TRP HB3 1 1 TRP HD1 . . 3.760 2.711 2.643 3.708 . 0 0 "[ . 1 . 2]" 1
5 1 1 TRP HB3 1 2 TYR H . . 4.310 4.340 4.322 4.379 0.069 18 0 "[ . 1 . 2]" 1
6 1 1 TRP HD1 1 2 TYR H . . 5.160 4.364 4.268 5.370 0.210 18 0 "[ . 1 . 2]" 1
7 1 1 TRP HE3 1 2 TYR H . . 4.710 4.569 4.012 4.657 . 0 0 "[ . 1 . 2]" 1
8 1 1 TRP HE3 1 2 TYR HA . . 4.970 3.382 3.251 4.841 . 0 0 "[ . 1 . 2]" 1
9 1 1 TRP HH2 1 5 LEU HA . . 5.500 4.114 3.788 5.746 0.246 18 0 "[ . 1 . 2]" 1
10 1 1 TRP HH2 1 5 LEU HB2 . . 4.890 4.212 3.844 4.487 . 0 0 "[ . 1 . 2]" 1
11 1 1 TRP HH2 1 5 LEU HG . . 5.250 5.276 5.244 5.406 0.156 18 0 "[ . 1 . 2]" 1
12 1 1 TRP HZ2 1 2 TYR QE . . 3.000 2.992 2.799 3.253 0.253 18 0 "[ . 1 . 2]" 1
13 1 2 TYR H 1 2 TYR HA . . 2.850 2.786 2.774 2.798 . 0 0 "[ . 1 . 2]" 1
14 1 2 TYR H 1 2 TYR HB2 . . 3.600 2.350 2.336 2.420 . 0 0 "[ . 1 . 2]" 1
15 1 2 TYR H 1 2 TYR HB3 . . 3.910 3.577 3.571 3.600 . 0 0 "[ . 1 . 2]" 1
16 1 2 TYR H 1 2 TYR QD . . 3.990 2.829 2.767 3.189 . 0 0 "[ . 1 . 2]" 1
17 1 2 TYR H 1 3 HIS HE1 . . 4.950 5.029 5.011 5.062 0.112 18 0 "[ . 1 . 2]" 1
18 1 2 TYR HA 1 2 TYR QD . . 3.500 2.516 2.101 2.584 . 0 0 "[ . 1 . 2]" 1
19 1 2 TYR HA 1 2 TYR QE . . 5.500 4.360 4.201 4.383 . 0 0 "[ . 1 . 2]" 1
20 1 2 TYR HB2 1 5 LEU MD2 . . 5.500 5.191 5.057 5.663 0.163 18 0 "[ . 1 . 2]" 1
21 1 2 TYR HB3 1 3 HIS H . . 4.120 4.110 4.083 4.134 0.014 1 0 "[ . 1 . 2]" 1
22 1 2 TYR HB3 1 4 ARG H . . 5.500 5.144 5.084 5.240 . 0 0 "[ . 1 . 2]" 1
23 1 2 TYR HB3 1 5 LEU H . . 5.500 4.503 4.453 4.660 . 0 0 "[ . 1 . 2]" 1
24 1 2 TYR HB3 1 5 LEU MD2 . . 4.780 3.721 3.586 4.184 . 0 0 "[ . 1 . 2]" 1
25 1 2 TYR QD 1 5 LEU H . . 5.280 4.433 3.928 4.553 . 0 0 "[ . 1 . 2]" 1
26 1 2 TYR QD 1 5 LEU HG . . 5.500 4.688 4.092 5.128 . 0 0 "[ . 1 . 2]" 1
27 1 3 HIS H 1 3 HIS HB2 . . 4.140 3.579 3.567 3.588 . 0 0 "[ . 1 . 2]" 1
28 1 3 HIS H 1 3 HIS HB3 . . 3.780 2.675 2.659 2.689 . 0 0 "[ . 1 . 2]" 1
29 1 3 HIS H 1 3 HIS HE1 . . 5.210 3.981 3.967 3.995 . 0 0 "[ . 1 . 2]" 1
30 1 3 HIS HA 1 3 HIS HB3 . . 2.920 2.413 2.401 2.432 . 0 0 "[ . 1 . 2]" 1
31 1 3 HIS HB2 1 4 ARG H . . 4.010 4.067 4.037 4.135 0.125 18 0 "[ . 1 . 2]" 1
32 1 3 HIS HB3 1 3 HIS HE1 . . 5.000 4.911 4.902 4.933 . 0 0 "[ . 1 . 2]" 1
33 1 3 HIS HB3 1 4 ARG H . . 4.420 4.250 4.219 4.267 . 0 0 "[ . 1 . 2]" 1
34 1 3 HIS HD2 1 7 HIS HE1 . . 5.170 5.211 5.181 5.276 0.106 18 0 "[ . 1 . 2]" 1
35 1 3 HIS HE1 1 4 ARG H . . 5.050 4.638 4.530 4.689 . 0 0 "[ . 1 . 2]" 1
36 1 3 HIS HE1 1 4 ARG HG2 . . 5.500 5.283 4.912 5.567 0.067 18 0 "[ . 1 . 2]" 1
37 1 4 ARG H 1 4 ARG HA . . 2.850 2.948 2.912 2.969 0.119 18 0 "[ . 1 . 2]" 1
38 1 4 ARG H 1 4 ARG HB2 . . 3.540 2.468 2.441 2.573 . 0 0 "[ . 1 . 2]" 1
39 1 4 ARG H 1 4 ARG HB3 . . 4.010 3.649 3.611 3.739 . 0 0 "[ . 1 . 2]" 1
40 1 4 ARG H 1 4 ARG QD . . 4.750 4.000 3.791 4.436 . 0 0 "[ . 1 . 2]" 1
41 1 4 ARG H 1 4 ARG HG3 . . 3.990 2.523 2.320 2.860 . 0 0 "[ . 1 . 2]" 1
42 1 4 ARG HA 1 4 ARG QD . . 4.560 4.114 3.924 4.223 . 0 0 "[ . 1 . 2]" 1
43 1 4 ARG HA 1 4 ARG HG2 . . 3.630 2.480 2.450 2.518 . 0 0 "[ . 1 . 2]" 1
44 1 4 ARG HA 1 7 HIS HE1 . . 5.490 3.453 3.241 4.400 . 0 0 "[ . 1 . 2]" 1
45 1 4 ARG HB2 1 5 LEU H . . 4.020 3.684 3.345 3.796 . 0 0 "[ . 1 . 2]" 1
46 1 4 ARG HB3 1 5 LEU H . . 4.520 4.367 4.185 4.409 . 0 0 "[ . 1 . 2]" 1
47 1 4 ARG HB3 1 8 LEU H . . 4.680 4.713 4.326 4.791 0.111 14 0 "[ . 1 . 2]" 1
48 1 4 ARG QD 1 8 LEU MD1 . . 5.500 4.503 4.047 5.535 0.035 5 0 "[ . 1 . 2]" 1
49 1 4 ARG HG2 1 7 HIS HB2 . . 5.500 4.680 4.334 5.196 . 0 0 "[ . 1 . 2]" 1
50 1 5 LEU H 1 5 LEU HB2 . . 3.490 2.471 2.373 2.748 . 0 0 "[ . 1 . 2]" 1
51 1 5 LEU H 1 5 LEU MD1 . . 4.740 4.069 4.012 4.342 . 0 0 "[ . 1 . 2]" 1
52 1 5 LEU H 1 5 LEU MD2 . . 5.210 4.173 3.820 4.237 . 0 0 "[ . 1 . 2]" 1
53 1 5 LEU H 1 6 SER H . . 3.780 2.736 2.680 2.780 . 0 0 "[ . 1 . 2]" 1
54 1 5 LEU HA 1 5 LEU MD1 . . 3.550 2.212 2.102 3.517 . 0 0 "[ . 1 . 2]" 1
55 1 5 LEU HA 1 5 LEU HG . . 3.800 2.997 2.688 3.083 . 0 0 "[ . 1 . 2]" 1
56 1 5 LEU HA 1 9 HIS H . . 4.200 4.158 4.026 4.237 0.037 20 0 "[ . 1 . 2]" 1
57 1 5 LEU HA 1 9 HIS HE1 . . 4.980 5.022 4.731 5.102 0.122 8 0 "[ . 1 . 2]" 1
58 1 5 LEU HB2 1 5 LEU MD1 . . 3.320 2.277 2.191 2.297 . 0 0 "[ . 1 . 2]" 1
59 1 5 LEU HB3 1 6 SER H . . 3.440 2.750 2.623 3.008 . 0 0 "[ . 1 . 2]" 1
60 1 5 LEU MD1 1 9 HIS H . . 5.290 4.075 3.893 5.307 0.017 18 0 "[ . 1 . 2]" 1
61 1 5 LEU MD1 1 9 HIS HB2 . . 5.500 4.493 4.210 4.760 . 0 0 "[ . 1 . 2]" 1
62 1 5 LEU MD1 1 9 HIS HD2 . . 4.840 4.866 4.630 4.920 0.080 16 0 "[ . 1 . 2]" 1
63 1 5 LEU MD1 1 9 HIS HE1 . . 5.040 2.167 2.058 3.146 . 0 0 "[ . 1 . 2]" 1
64 1 5 LEU MD2 1 6 SER H . . 4.280 4.229 2.897 4.338 0.058 13 0 "[ . 1 . 2]" 1
65 1 5 LEU MD2 1 6 SER HA . . 4.930 4.526 2.664 4.686 . 0 0 "[ . 1 . 2]" 1
66 1 5 LEU MD2 1 9 HIS H . . 5.250 5.310 4.201 5.428 0.178 5 0 "[ . 1 . 2]" 1
67 1 5 LEU MD2 1 9 HIS HB2 . . 5.500 4.733 3.241 4.997 . 0 0 "[ . 1 . 2]" 1
68 1 5 LEU MD2 1 9 HIS HE1 . . 4.740 3.874 3.704 4.481 . 0 0 "[ . 1 . 2]" 1
69 1 5 LEU HG 1 6 SER HB2 . . 5.500 5.284 5.058 5.660 0.160 20 0 "[ . 1 . 2]" 1
70 1 5 LEU HG 1 9 HIS HB2 . . 5.470 3.706 3.532 3.911 . 0 0 "[ . 1 . 2]" 1
71 1 5 LEU HG 1 9 HIS HB3 . . 5.500 5.042 4.886 5.314 . 0 0 "[ . 1 . 2]" 1
72 1 5 LEU HG 1 9 HIS HE1 . . 5.500 3.840 3.335 4.207 . 0 0 "[ . 1 . 2]" 1
73 1 6 SER H 1 6 SER HA . . 2.830 2.858 2.844 2.876 0.046 18 0 "[ . 1 . 2]" 1
74 1 6 SER H 1 6 SER HB2 . . 3.630 2.616 2.346 3.580 . 0 0 "[ . 1 . 2]" 1
75 1 6 SER H 1 6 SER HB3 . . 3.640 2.614 2.417 3.567 . 0 0 "[ . 1 . 2]" 1
76 1 6 SER H 1 7 HIS H . . 3.620 2.656 2.597 2.704 . 0 0 "[ . 1 . 2]" 1
77 1 6 SER H 1 9 HIS HB2 . . 5.500 5.175 5.013 5.415 . 0 0 "[ . 1 . 2]" 1
78 1 6 SER HA 1 9 HIS HB2 . . 4.950 2.825 2.566 3.087 . 0 0 "[ . 1 . 2]" 1
79 1 6 SER HA 1 9 HIS HB3 . . 4.650 4.408 4.156 4.697 0.047 5 0 "[ . 1 . 2]" 1
80 1 6 SER HB2 1 7 HIS H . . 4.230 3.978 2.917 4.183 . 0 0 "[ . 1 . 2]" 1
81 1 6 SER HB2 1 7 HIS HE1 . . 5.500 5.295 3.972 5.572 0.072 10 0 "[ . 1 . 2]" 1
82 1 6 SER HB3 1 7 HIS H . . 4.420 3.247 2.919 4.220 . 0 0 "[ . 1 . 2]" 1
83 1 6 SER HB3 1 7 HIS HE1 . . 5.500 4.286 3.862 5.546 0.046 20 0 "[ . 1 . 2]" 1
84 1 7 HIS H 1 7 HIS HB2 . . 3.720 2.470 2.438 2.674 . 0 0 "[ . 1 . 2]" 1
85 1 7 HIS H 1 7 HIS HE1 . . 5.400 4.431 4.323 4.747 . 0 0 "[ . 1 . 2]" 1
86 1 7 HIS H 1 8 LEU H . . 4.050 2.487 2.405 2.555 . 0 0 "[ . 1 . 2]" 1
87 1 7 HIS HA 1 7 HIS HB3 . . 2.950 2.456 2.379 2.476 . 0 0 "[ . 1 . 2]" 1
88 1 7 HIS HA 1 7 HIS HE1 . . 5.170 5.302 5.110 5.359 0.189 5 0 "[ . 1 . 2]" 1
89 1 7 HIS HB2 1 8 LEU MD1 . . 5.500 2.692 2.510 5.048 . 0 0 "[ . 1 . 2]" 1
90 1 7 HIS HB2 1 8 LEU MD2 . . 5.500 5.264 5.058 5.656 0.156 5 0 "[ . 1 . 2]" 1
91 1 7 HIS HB3 1 8 LEU H . . 4.200 3.912 3.818 4.063 . 0 0 "[ . 1 . 2]" 1
92 1 7 HIS HB3 1 8 LEU HA . . 5.000 4.633 4.517 4.817 . 0 0 "[ . 1 . 2]" 1
93 1 7 HIS HB3 1 8 LEU MD1 . . 5.500 3.645 3.275 5.537 0.037 5 0 "[ . 1 . 2]" 1
94 1 8 LEU H 1 8 LEU HB2 . . 3.220 2.268 2.239 2.461 . 0 0 "[ . 1 . 2]" 1
95 1 8 LEU H 1 8 LEU HB3 . . 3.510 3.477 2.434 3.543 0.033 3 0 "[ . 1 . 2]" 1
96 1 8 LEU H 1 8 LEU MD1 . . 4.130 2.375 2.181 4.062 . 0 0 "[ . 1 . 2]" 1
97 1 8 LEU H 1 8 LEU MD2 . . 4.890 3.950 3.889 4.135 . 0 0 "[ . 1 . 2]" 1
98 1 8 LEU H 1 9 HIS H . . 4.080 2.533 2.384 2.637 . 0 0 "[ . 1 . 2]" 1
99 1 8 LEU H 1 9 HIS HB2 . . 5.500 4.548 4.379 4.679 . 0 0 "[ . 1 . 2]" 1
100 1 8 LEU H 1 11 ARG HB2 . . 5.430 5.501 5.465 5.613 0.183 19 0 "[ . 1 . 2]" 1
101 1 8 LEU HA 1 8 LEU MD1 . . 3.380 2.730 2.040 2.819 . 0 0 "[ . 1 . 2]" 1
102 1 8 LEU HA 1 8 LEU MD2 . . 3.800 3.720 3.701 3.813 0.013 5 0 "[ . 1 . 2]" 1
103 1 8 LEU HA 1 8 LEU HG . . 3.640 2.411 2.355 3.112 . 0 0 "[ . 1 . 2]" 1
104 1 8 LEU HA 1 11 ARG H . . 5.500 3.567 3.409 3.813 . 0 0 "[ . 1 . 2]" 1
105 1 8 LEU HA 1 11 ARG QG . . 4.470 3.932 3.617 4.201 . 0 0 "[ . 1 . 2]" 1
106 1 8 LEU HB2 1 8 LEU MD1 . . 3.350 2.374 2.358 2.411 . 0 0 "[ . 1 . 2]" 1
107 1 8 LEU HB2 1 8 LEU MD2 . . 3.620 2.397 2.297 2.416 . 0 0 "[ . 1 . 2]" 1
108 1 8 LEU HB2 1 9 HIS H . . 3.970 2.684 2.575 3.822 . 0 0 "[ . 1 . 2]" 1
109 1 8 LEU HB2 1 9 HIS HE1 . . 5.500 4.568 4.356 5.638 0.138 5 0 "[ . 1 . 2]" 1
110 1 8 LEU HB3 1 8 LEU MD2 . . 3.450 2.231 2.205 2.286 . 0 0 "[ . 1 . 2]" 1
111 1 8 LEU HB3 1 9 HIS H . . 4.590 3.285 2.470 3.397 . 0 0 "[ . 1 . 2]" 1
112 1 8 LEU MD1 1 9 HIS H . . 5.500 4.112 4.049 4.506 . 0 0 "[ . 1 . 2]" 1
113 1 8 LEU MD2 1 9 HIS H . . 5.150 4.561 4.209 4.654 . 0 0 "[ . 1 . 2]" 1
114 1 8 LEU MD2 1 9 HIS HA . . 5.500 5.554 4.949 5.610 0.110 8 0 "[ . 1 . 2]" 1
115 1 9 HIS H 1 9 HIS HE1 . . 5.500 4.887 4.783 5.018 . 0 0 "[ . 1 . 2]" 1
116 1 9 HIS HA 1 9 HIS HE1 . . 4.930 4.916 4.840 4.945 0.015 11 0 "[ . 1 . 2]" 1
117 1 9 HIS HA 1 10 SER H . . 3.570 3.502 3.455 3.572 0.002 19 0 "[ . 1 . 2]" 1
118 1 9 HIS HA 1 12 LEU HB2 . . 5.430 2.764 2.621 4.168 . 0 0 "[ . 1 . 2]" 1
119 1 9 HIS HA 1 12 LEU HB3 . . 4.990 2.523 2.145 3.020 . 0 0 "[ . 1 . 2]" 1
120 1 9 HIS HA 1 12 LEU MD1 . . 5.500 4.488 4.325 5.566 0.066 19 0 "[ . 1 . 2]" 1
121 1 9 HIS HA 1 12 LEU MD2 . . 5.500 3.122 2.935 3.775 . 0 0 "[ . 1 . 2]" 1
122 1 9 HIS HB2 1 9 HIS HE1 . . 5.090 4.999 4.984 5.014 . 0 0 "[ . 1 . 2]" 1
123 1 10 SER H 1 10 SER HB2 . . 3.800 2.855 2.394 3.628 . 0 0 "[ . 1 . 2]" 1
124 1 10 SER H 1 10 SER HB3 . . 3.800 2.768 2.368 3.614 . 0 0 "[ . 1 . 2]" 1
125 1 10 SER H 1 13 GLN QG . . 5.500 5.009 4.726 5.698 0.198 19 0 "[ . 1 . 2]" 1
126 1 10 SER HA 1 13 GLN H . . 4.600 3.867 3.150 4.094 . 0 0 "[ . 1 . 2]" 1
127 1 10 SER HA 1 13 GLN HB3 . . 5.500 4.988 2.286 5.527 0.027 17 0 "[ . 1 . 2]" 1
128 1 10 SER HA 1 13 GLN QG . . 5.500 2.925 2.594 3.776 . 0 0 "[ . 1 . 2]" 1
129 1 10 SER QB 1 11 ARG H . . 3.960 3.113 2.691 3.840 . 0 0 "[ . 1 . 2]" 1
130 1 10 SER QB 1 11 ARG QG . . 4.260 3.368 3.019 4.020 . 0 0 "[ . 1 . 2]" 1
131 1 10 SER QB 1 13 GLN H . . 5.310 5.272 4.950 5.428 0.118 4 0 "[ . 1 . 2]" 1
132 1 10 SER QB 1 13 GLN QG . . 5.340 4.539 4.126 4.985 . 0 0 "[ . 1 . 2]" 1
133 1 10 SER HB2 1 11 ARG H . . 4.680 3.877 2.918 4.273 . 0 0 "[ . 1 . 2]" 1
134 1 10 SER HB3 1 11 ARG H . . 4.680 3.514 2.733 4.349 . 0 0 "[ . 1 . 2]" 1
135 1 11 ARG H 1 11 ARG HB2 . . 3.930 2.386 2.318 2.521 . 0 0 "[ . 1 . 2]" 1
136 1 11 ARG H 1 11 ARG HB3 . . 3.670 3.618 3.572 3.708 0.038 3 0 "[ . 1 . 2]" 1
137 1 11 ARG H 1 11 ARG QD . . 5.390 3.848 3.687 4.105 . 0 0 "[ . 1 . 2]" 1
138 1 11 ARG H 1 11 ARG QG . . 3.900 2.584 2.403 2.904 . 0 0 "[ . 1 . 2]" 1
139 1 11 ARG HA 1 11 ARG QD . . 4.360 3.493 1.982 4.171 . 0 0 "[ . 1 . 2]" 1
140 1 11 ARG HB2 1 13 GLN H . . 5.500 5.285 5.150 5.486 . 0 0 "[ . 1 . 2]" 1
141 1 11 ARG HB3 1 12 LEU H . . 4.380 4.131 3.977 4.396 0.016 19 0 "[ . 1 . 2]" 1
142 1 12 LEU H 1 12 LEU HB3 . . 3.760 2.337 2.292 2.709 . 0 0 "[ . 1 . 2]" 1
143 1 12 LEU H 1 12 LEU MD1 . . 5.500 4.184 4.134 4.443 . 0 0 "[ . 1 . 2]" 1
144 1 12 LEU H 1 12 LEU MD2 . . 5.120 4.166 4.122 4.536 . 0 0 "[ . 1 . 2]" 1
145 1 12 LEU H 1 13 GLN H . . 4.010 2.462 1.712 2.625 . 0 0 "[ . 1 . 2]" 1
146 1 12 LEU HA 1 12 LEU MD1 . . 4.500 2.166 2.135 2.192 . 0 0 "[ . 1 . 2]" 1
147 1 12 LEU HA 1 12 LEU HG . . 3.970 3.141 3.121 3.168 . 0 0 "[ . 1 . 2]" 1
148 1 12 LEU HB2 1 12 LEU MD1 . . 3.340 2.333 2.314 2.347 . 0 0 "[ . 1 . 2]" 1
149 1 12 LEU HB3 1 12 LEU MD2 . . 3.640 2.260 2.250 2.270 . 0 0 "[ . 1 . 2]" 1
150 1 12 LEU HB3 1 13 GLN H . . 3.090 2.924 2.720 3.021 . 0 0 "[ . 1 . 2]" 1
151 1 12 LEU HB3 1 13 GLN HA . . 4.250 4.282 4.263 4.320 0.070 19 0 "[ . 1 . 2]" 1
152 1 12 LEU MD2 1 13 GLN H . . 4.730 4.487 4.268 4.579 . 0 0 "[ . 1 . 2]" 1
153 1 12 LEU MD2 1 13 GLN HA . . 4.480 4.603 4.582 4.624 0.144 17 0 "[ . 1 . 2]" 1
154 1 12 LEU HG 1 13 GLN HA . . 3.900 3.621 3.557 3.671 . 0 0 "[ . 1 . 2]" 1
155 1 13 GLN H 1 13 GLN QB . . 3.640 2.449 2.129 2.523 . 0 0 "[ . 1 . 2]" 1
156 1 13 GLN H 1 13 GLN QG . . 4.340 2.118 1.904 3.932 . 0 0 "[ . 1 . 2]" 1
157 1 13 GLN HA 1 13 GLN QB . . 2.590 2.321 2.184 2.390 . 0 0 "[ . 1 . 2]" 1
158 1 13 GLN HB2 1 14 ASP H . . 5.500 3.530 2.537 4.304 . 0 0 "[ . 1 . 2]" 1
159 1 13 GLN HB3 1 14 ASP H . . 5.500 3.442 2.516 4.415 . 0 0 "[ . 1 . 2]" 1
160 1 13 GLN QG 1 14 ASP H . . 5.500 3.905 2.482 4.485 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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