NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
570734 |
2mgv   |
19605 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mgv
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 447
_Distance_constraint_stats_list.Viol_count 1234
_Distance_constraint_stats_list.Viol_total 637.115
_Distance_constraint_stats_list.Viol_max 0.203
_Distance_constraint_stats_list.Viol_rms 0.0329
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0143
_Distance_constraint_stats_list.Viol_average_violations_only 0.0516
_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 SER 0.042 0.022 10 0 "[ . 1]"
1 3 ARG 0.111 0.020 1 0 "[ . 1]"
1 4 VAL 2.252 0.159 5 0 "[ . 1]"
1 5 PRO 0.011 0.005 5 0 "[ . 1]"
1 6 SER 0.666 0.067 8 0 "[ . 1]"
1 7 VAL 0.737 0.058 9 0 "[ . 1]"
1 8 ALA 1.240 0.063 10 0 "[ . 1]"
1 9 GLY 0.435 0.050 8 0 "[ . 1]"
1 10 LEU 0.002 0.002 3 0 "[ . 1]"
1 11 ASP 0.000 0.000 . 0 "[ . 1]"
1 12 VAL 0.911 0.074 4 0 "[ . 1]"
1 13 ASP 0.632 0.036 7 0 "[ . 1]"
1 14 ALA 1.280 0.096 6 0 "[ . 1]"
1 15 ALA 0.947 0.074 4 0 "[ . 1]"
1 16 ARG 1.924 0.107 9 0 "[ . 1]"
1 17 GLN 1.839 0.096 6 0 "[ . 1]"
1 18 ARG 1.314 0.103 1 0 "[ . 1]"
1 19 LEU 2.235 0.092 3 0 "[ . 1]"
1 20 LYS 2.258 0.097 6 0 "[ . 1]"
1 21 ASP 4.130 0.110 9 0 "[ . 1]"
1 22 ALA 3.596 0.138 4 0 "[ . 1]"
1 23 GLY 2.421 0.138 4 0 "[ . 1]"
1 24 PHE 3.543 0.115 5 0 "[ . 1]"
1 25 GLN 2.040 0.122 10 0 "[ . 1]"
1 26 VAL 0.731 0.062 5 0 "[ . 1]"
1 27 ALA 0.048 0.013 7 0 "[ . 1]"
1 28 ASP 0.000 0.000 . 0 "[ . 1]"
1 29 GLN 0.033 0.021 1 0 "[ . 1]"
1 30 THR 1.953 0.189 6 0 "[ . 1]"
1 31 ASN 1.230 0.088 4 0 "[ . 1]"
1 32 SER 0.404 0.027 9 0 "[ . 1]"
1 33 VAL 1.116 0.066 7 0 "[ . 1]"
1 34 ASN 3.639 0.140 4 0 "[ . 1]"
1 35 SER 2.436 0.147 9 0 "[ . 1]"
1 36 SER 1.266 0.099 7 0 "[ . 1]"
1 37 ALA 1.378 0.135 6 0 "[ . 1]"
1 38 LYS 1.788 0.135 6 0 "[ . 1]"
1 39 TYR 1.401 0.129 1 0 "[ . 1]"
1 40 GLY 0.514 0.049 4 0 "[ . 1]"
1 41 GLU 2.269 0.193 7 0 "[ . 1]"
1 42 VAL 0.422 0.058 4 0 "[ . 1]"
1 43 VAL 1.854 0.109 4 0 "[ . 1]"
1 44 GLY 3.733 0.203 4 0 "[ . 1]"
1 45 THR 2.408 0.203 4 0 "[ . 1]"
1 46 SER 0.564 0.067 8 0 "[ . 1]"
1 47 PRO 1.235 0.132 8 0 "[ . 1]"
1 48 SER 2.270 0.105 10 0 "[ . 1]"
1 49 GLY 0.808 0.052 5 0 "[ . 1]"
1 51 THR 1.759 0.137 5 0 "[ . 1]"
1 52 ILE 2.058 0.159 5 0 "[ . 1]"
1 53 PRO 0.083 0.018 8 0 "[ . 1]"
1 54 GLY 0.000 0.000 . 0 "[ . 1]"
1 55 SER 0.876 0.059 9 0 "[ . 1]"
1 56 ILE 4.120 0.153 8 0 "[ . 1]"
1 57 VAL 3.816 0.153 8 0 "[ . 1]"
1 58 THR 1.511 0.069 2 0 "[ . 1]"
1 59 ILE 0.732 0.069 2 0 "[ . 1]"
1 60 GLN 1.424 0.089 2 0 "[ . 1]"
1 61 ILE 1.245 0.123 4 0 "[ . 1]"
1 62 SER 3.628 0.193 4 0 "[ . 1]"
1 63 ASN 5.344 0.193 4 0 "[ . 1]"
1 64 GLY 1.836 0.147 9 0 "[ . 1]"
1 65 ILE 0.444 0.046 4 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 2 SER H 1 2 SER HA . . 2.920 2.836 2.782 2.942 0.022 10 0 "[ . 1]" 1
2 1 2 SER HA 1 3 ARG H . . 2.630 2.393 2.159 2.641 0.011 5 0 "[ . 1]" 1
3 1 2 SER HA 1 3 ARG QB . . 5.550 4.354 4.189 4.514 . 0 0 "[ . 1]" 1
4 1 2 SER QB 1 24 PHE HZ . . 5.110 4.766 4.273 5.111 0.001 3 0 "[ . 1]" 1
5 1 3 ARG H 1 3 ARG HA . . 2.920 2.612 2.273 2.866 . 0 0 "[ . 1]" 1
6 1 3 ARG H 1 3 ARG QB . . 3.860 2.944 2.807 3.133 . 0 0 "[ . 1]" 1
7 1 3 ARG H 1 4 VAL H . . 3.260 3.120 3.008 3.234 . 0 0 "[ . 1]" 1
8 1 3 ARG HA 1 4 VAL H . . 2.350 2.350 2.301 2.370 0.020 1 0 "[ . 1]" 1
9 1 3 ARG QG 1 4 VAL H . . 5.510 4.025 3.672 4.268 . 0 0 "[ . 1]" 1
10 1 4 VAL H 1 4 VAL HA . . 2.920 2.845 2.840 2.853 . 0 0 "[ . 1]" 1
11 1 4 VAL H 1 4 VAL HB . . 2.560 2.521 2.475 2.531 . 0 0 "[ . 1]" 1
12 1 4 VAL H 1 4 VAL MG2 . . 3.750 2.110 2.084 2.184 . 0 0 "[ . 1]" 1
13 1 4 VAL H 1 24 PHE QE . . 5.500 4.608 4.417 4.906 . 0 0 "[ . 1]" 1
14 1 4 VAL H 1 49 GLY HA2 . . 5.000 5.041 5.027 5.052 0.052 5 0 "[ . 1]" 1
15 1 4 VAL H 1 52 ILE HA . . 5.880 6.032 6.018 6.039 0.159 5 0 "[ . 1]" 1
16 1 4 VAL HA 1 5 PRO QD . . 3.860 1.934 1.899 1.940 . 0 0 "[ . 1]" 1
17 1 4 VAL HA 1 24 PHE HZ . . 3.880 3.846 3.726 3.906 0.026 4 0 "[ . 1]" 1
18 1 4 VAL HB 1 5 PRO QD . . 4.190 3.885 3.868 4.027 . 0 0 "[ . 1]" 1
19 1 4 VAL HB 1 49 GLY H . . 4.370 4.385 4.372 4.397 0.027 8 0 "[ . 1]" 1
20 1 4 VAL HB 1 49 GLY QA . . 6.500 4.151 4.122 4.191 . 0 0 "[ . 1]" 1
21 1 4 VAL QG 1 5 PRO QD . . 5.450 1.886 1.877 1.928 . 0 0 "[ . 1]" 1
22 1 4 VAL QG 1 47 PRO QG . . 6.000 2.749 2.712 2.793 . 0 0 "[ . 1]" 1
23 1 4 VAL QG 1 57 VAL QG . . 7.540 3.313 3.249 3.578 . 0 0 "[ . 1]" 1
24 1 4 VAL MG1 1 49 GLY H . . 5.680 4.651 4.369 4.718 . 0 0 "[ . 1]" 1
25 1 4 VAL MG2 1 49 GLY H . . 5.500 5.480 5.462 5.516 0.016 5 0 "[ . 1]" 1
26 1 5 PRO HA 1 6 SER H . . 2.700 2.213 2.198 2.230 . 0 0 "[ . 1]" 1
27 1 5 PRO HA 1 6 SER QB . . 5.290 4.443 4.088 4.755 . 0 0 "[ . 1]" 1
28 1 5 PRO QB 1 6 SER H . . 4.000 3.023 2.969 3.072 . 0 0 "[ . 1]" 1
29 1 5 PRO QB 1 18 ARG QD . . 6.500 3.549 2.631 4.239 . 0 0 "[ . 1]" 1
30 1 5 PRO QD 1 19 LEU MD2 . . 5.340 3.936 3.814 4.153 . 0 0 "[ . 1]" 1
31 1 5 PRO QD 1 19 LEU HG . . 4.950 3.892 3.657 4.135 . 0 0 "[ . 1]" 1
32 1 5 PRO QD 1 24 PHE QD . . 6.940 3.935 3.510 4.734 . 0 0 "[ . 1]" 1
33 1 5 PRO QG 1 19 LEU HA . . 3.960 3.828 3.656 3.965 0.005 5 0 "[ . 1]" 1
34 1 5 PRO QG 1 24 PHE QD . . 7.630 4.860 4.384 5.587 . 0 0 "[ . 1]" 1
35 1 5 PRO QG 1 24 PHE QE . . 7.630 4.985 4.518 5.597 . 0 0 "[ . 1]" 1
36 1 6 SER H 1 6 SER HA . . 2.820 2.887 2.886 2.887 0.067 8 0 "[ . 1]" 1
37 1 6 SER H 1 6 SER QB . . 3.760 2.558 2.176 2.956 . 0 0 "[ . 1]" 1
38 1 6 SER HA 1 7 VAL H . . 2.770 2.139 2.138 2.141 . 0 0 "[ . 1]" 1
39 1 7 VAL H 1 7 VAL HA . . 2.890 2.947 2.947 2.948 0.058 9 0 "[ . 1]" 1
40 1 7 VAL H 1 8 ALA H . . 2.490 2.205 2.178 2.215 . 0 0 "[ . 1]" 1
41 1 7 VAL HA 1 7 VAL HB . . 2.600 2.471 2.438 2.532 . 0 0 "[ . 1]" 1
42 1 7 VAL HA 1 7 VAL MG1 . . 3.380 2.639 2.371 3.183 . 0 0 "[ . 1]" 1
43 1 7 VAL HA 1 8 ALA H . . 3.170 3.186 3.180 3.204 0.034 8 0 "[ . 1]" 1
44 1 7 VAL HA 1 10 LEU HG . . 4.750 4.148 3.777 4.752 0.002 3 0 "[ . 1]" 1
45 1 7 VAL HA 1 18 ARG QD . . 5.580 4.787 3.890 5.302 . 0 0 "[ . 1]" 1
46 1 7 VAL HB 1 15 ALA HA . . 3.650 3.019 2.735 3.249 . 0 0 "[ . 1]" 1
47 1 7 VAL HB 1 15 ALA MB . . 4.270 2.399 1.936 3.015 . 0 0 "[ . 1]" 1
48 1 7 VAL QG 1 8 ALA H . . 5.500 2.885 2.849 2.949 . 0 0 "[ . 1]" 1
49 1 7 VAL MG1 1 15 ALA HA . . 3.850 2.367 1.896 3.291 . 0 0 "[ . 1]" 1
50 1 7 VAL MG1 1 15 ALA MB . . 5.530 2.165 1.768 2.806 . 0 0 "[ . 1]" 1
51 1 7 VAL MG2 1 15 ALA MB . . 6.910 1.905 1.813 1.978 . 0 0 "[ . 1]" 1
52 1 8 ALA H 1 8 ALA HA . . 2.730 2.781 2.765 2.793 0.063 10 0 "[ . 1]" 1
53 1 8 ALA H 1 8 ALA MB . . 3.220 2.119 2.108 2.133 . 0 0 "[ . 1]" 1
54 1 8 ALA H 1 9 GLY H . . 4.510 4.546 4.530 4.560 0.050 8 0 "[ . 1]" 1
55 1 8 ALA HA 1 9 GLY H . . 2.330 2.155 2.150 2.160 . 0 0 "[ . 1]" 1
56 1 8 ALA HA 1 42 VAL HB . . 3.920 3.364 2.894 3.565 . 0 0 "[ . 1]" 1
57 1 8 ALA HA 1 42 VAL MG1 . . 3.940 3.125 2.969 3.326 . 0 0 "[ . 1]" 1
58 1 8 ALA HA 1 43 VAL HA . . 3.830 3.434 3.278 3.587 . 0 0 "[ . 1]" 1
59 1 8 ALA MB 1 9 GLY H . . 6.520 3.139 3.101 3.176 . 0 0 "[ . 1]" 1
60 1 8 ALA MB 1 43 VAL HA . . 4.370 3.258 3.115 3.331 . 0 0 "[ . 1]" 1
61 1 8 ALA MB 1 43 VAL HB . . 5.070 5.091 5.082 5.098 0.028 7 0 "[ . 1]" 1
62 1 8 ALA MB 1 43 VAL MG1 . . 5.820 4.095 3.989 4.169 . 0 0 "[ . 1]" 1
63 1 9 GLY H 1 9 GLY HA3 . . 2.920 2.927 2.918 2.932 0.012 8 0 "[ . 1]" 1
64 1 9 GLY H 1 10 LEU H . . 2.920 2.664 2.640 2.712 . 0 0 "[ . 1]" 1
65 1 9 GLY H 1 41 GLU QG . . 5.750 3.535 2.997 5.066 . 0 0 "[ . 1]" 1
66 1 9 GLY H 1 42 VAL HB . . 4.240 3.420 3.191 3.594 . 0 0 "[ . 1]" 1
67 1 9 GLY H 1 42 VAL QG . . 6.790 3.828 3.784 3.916 . 0 0 "[ . 1]" 1
68 1 9 GLY H 1 43 VAL HA . . 3.790 3.244 3.073 3.474 . 0 0 "[ . 1]" 1
69 1 9 GLY QA 1 41 GLU QG . . 6.380 2.675 2.335 3.757 . 0 0 "[ . 1]" 1
70 1 9 GLY HA3 1 10 LEU H . . 3.470 3.089 3.088 3.092 . 0 0 "[ . 1]" 1
71 1 10 LEU H 1 10 LEU HA . . 2.920 2.906 2.897 2.916 . 0 0 "[ . 1]" 1
72 1 10 LEU HA 1 10 LEU HG . . 3.780 3.506 2.376 3.634 . 0 0 "[ . 1]" 1
73 1 10 LEU HA 1 11 ASP H . . 2.670 2.637 2.628 2.643 . 0 0 "[ . 1]" 1
74 1 10 LEU QB 1 11 ASP H . . 4.420 2.147 1.932 2.187 . 0 0 "[ . 1]" 1
75 1 10 LEU QD 1 11 ASP H . . 7.000 2.032 1.869 3.394 . 0 0 "[ . 1]" 1
76 1 10 LEU QD 1 15 ALA HA . . 6.520 5.389 4.291 5.663 . 0 0 "[ . 1]" 1
77 1 10 LEU HG 1 11 ASP H . . 4.050 3.737 3.706 3.903 . 0 0 "[ . 1]" 1
78 1 11 ASP H 1 11 ASP HA . . 2.920 2.905 2.904 2.906 . 0 0 "[ . 1]" 1
79 1 11 ASP H 1 11 ASP HB2 . . 3.400 2.251 2.160 2.410 . 0 0 "[ . 1]" 1
80 1 11 ASP H 1 11 ASP HB3 . . 3.440 3.087 2.823 3.320 . 0 0 "[ . 1]" 1
81 1 11 ASP HA 1 12 VAL H . . 2.560 2.322 2.254 2.368 . 0 0 "[ . 1]" 1
82 1 11 ASP QB 1 12 VAL H . . 4.220 3.054 2.811 3.259 . 0 0 "[ . 1]" 1
83 1 11 ASP QB 1 14 ALA H . . 4.000 2.572 2.449 2.748 . 0 0 "[ . 1]" 1
84 1 12 VAL H 1 12 VAL HA . . 2.810 2.804 2.782 2.814 0.004 7 0 "[ . 1]" 1
85 1 12 VAL H 1 12 VAL HB . . 2.600 2.580 2.541 2.603 0.003 3 0 "[ . 1]" 1
86 1 12 VAL H 1 12 VAL MG1 . . 3.860 3.764 3.764 3.765 . 0 0 "[ . 1]" 1
87 1 12 VAL H 1 12 VAL MG2 . . 4.420 2.174 2.124 2.223 . 0 0 "[ . 1]" 1
88 1 12 VAL H 1 13 ASP H . . 3.160 2.735 2.689 2.825 . 0 0 "[ . 1]" 1
89 1 12 VAL HA 1 12 VAL HB . . 2.990 3.021 3.021 3.022 0.032 6 0 "[ . 1]" 1
90 1 12 VAL HA 1 15 ALA H . . 3.190 3.248 3.237 3.264 0.074 4 0 "[ . 1]" 1
91 1 12 VAL HA 1 15 ALA MB . . 3.350 2.595 2.547 2.657 . 0 0 "[ . 1]" 1
92 1 12 VAL HA 1 59 ILE QG . . 5.000 4.763 4.557 4.970 . 0 0 "[ . 1]" 1
93 1 12 VAL HB 1 13 ASP H . . 2.880 2.504 2.418 2.573 . 0 0 "[ . 1]" 1
94 1 12 VAL MG1 1 59 ILE QG . . 5.690 3.516 3.361 3.727 . 0 0 "[ . 1]" 1
95 1 12 VAL MG2 1 13 ASP H . . 5.070 3.774 3.713 3.825 . 0 0 "[ . 1]" 1
96 1 13 ASP H 1 13 ASP HA . . 2.810 2.773 2.772 2.774 . 0 0 "[ . 1]" 1
97 1 13 ASP H 1 13 ASP QB . . 3.480 2.101 2.045 2.288 . 0 0 "[ . 1]" 1
98 1 13 ASP H 1 14 ALA MB . . 5.990 4.408 4.336 4.459 . 0 0 "[ . 1]" 1
99 1 13 ASP HA 1 16 ARG H . . 3.650 3.661 3.656 3.667 0.017 2 0 "[ . 1]" 1
100 1 13 ASP HA 1 16 ARG HB2 . . 3.290 3.309 3.305 3.313 0.023 3 0 "[ . 1]" 1
101 1 13 ASP HA 1 16 ARG HB3 . . 3.360 3.394 3.391 3.396 0.036 7 0 "[ . 1]" 1
102 1 13 ASP HA 1 16 ARG QD . . 4.950 4.139 3.656 4.852 . 0 0 "[ . 1]" 1
103 1 13 ASP HA 1 16 ARG QG . . 5.410 4.903 4.664 4.960 . 0 0 "[ . 1]" 1
104 1 13 ASP QB 1 14 ALA H . . 4.000 2.795 2.711 2.872 . 0 0 "[ . 1]" 1
105 1 14 ALA H 1 14 ALA HA . . 2.880 2.866 2.860 2.871 . 0 0 "[ . 1]" 1
106 1 14 ALA H 1 14 ALA MB . . 3.580 2.170 2.062 2.255 . 0 0 "[ . 1]" 1
107 1 14 ALA H 1 15 ALA H . . 2.810 2.503 2.488 2.525 . 0 0 "[ . 1]" 1
108 1 14 ALA HA 1 15 ALA H . . 3.500 3.536 3.534 3.539 0.039 8 0 "[ . 1]" 1
109 1 14 ALA HA 1 17 GLN H . . 3.330 3.422 3.410 3.426 0.096 6 0 "[ . 1]" 1
110 1 14 ALA HA 1 17 GLN QB . . 3.810 2.909 2.803 3.008 . 0 0 "[ . 1]" 1
111 1 14 ALA HA 1 17 GLN QG . . 6.380 4.846 4.531 5.002 . 0 0 "[ . 1]" 1
112 1 14 ALA MB 1 17 GLN H . . 5.530 4.567 4.560 4.576 . 0 0 "[ . 1]" 1
113 1 15 ALA H 1 15 ALA HA . . 2.840 2.823 2.819 2.825 . 0 0 "[ . 1]" 1
114 1 15 ALA H 1 16 ARG H . . 3.000 2.600 2.591 2.614 . 0 0 "[ . 1]" 1
115 1 15 ALA HA 1 18 ARG H . . 3.650 3.463 3.451 3.479 . 0 0 "[ . 1]" 1
116 1 15 ALA HA 1 18 ARG QB . . 3.460 2.703 2.576 2.937 . 0 0 "[ . 1]" 1
117 1 15 ALA MB 1 16 ARG H . . 4.310 2.761 2.744 2.784 . 0 0 "[ . 1]" 1
118 1 15 ALA MB 1 59 ILE QG . . 7.540 3.293 3.101 3.650 . 0 0 "[ . 1]" 1
119 1 16 ARG H 1 16 ARG HA . . 2.910 2.853 2.852 2.854 . 0 0 "[ . 1]" 1
120 1 16 ARG H 1 17 GLN H . . 2.920 2.518 2.512 2.528 . 0 0 "[ . 1]" 1
121 1 16 ARG HA 1 16 ARG HB2 . . 2.830 2.628 2.617 2.639 . 0 0 "[ . 1]" 1
122 1 16 ARG HA 1 16 ARG HB3 . . 2.890 2.992 2.988 2.997 0.107 9 0 "[ . 1]" 1
123 1 16 ARG HA 1 16 ARG HD2 . . 4.680 4.523 3.852 4.681 0.001 2 0 "[ . 1]" 1
124 1 16 ARG HA 1 16 ARG HD3 . . 4.480 4.243 3.913 4.452 . 0 0 "[ . 1]" 1
125 1 16 ARG HA 1 16 ARG HG2 . . 3.260 2.716 2.163 3.176 . 0 0 "[ . 1]" 1
126 1 16 ARG HA 1 16 ARG HG3 . . 3.290 2.591 2.193 3.271 . 0 0 "[ . 1]" 1
127 1 16 ARG HA 1 19 LEU H . . 3.650 3.677 3.669 3.685 0.035 5 0 "[ . 1]" 1
128 1 16 ARG HA 1 19 LEU QB . . 3.770 3.094 3.036 3.145 . 0 0 "[ . 1]" 1
129 1 16 ARG HA 1 19 LEU MD1 . . 4.640 2.276 2.193 2.475 . 0 0 "[ . 1]" 1
130 1 16 ARG HA 1 19 LEU MD2 . . 5.000 4.902 4.852 4.964 . 0 0 "[ . 1]" 1
131 1 16 ARG QB 1 17 GLN H . . 4.270 2.667 2.626 2.702 . 0 0 "[ . 1]" 1
132 1 17 GLN H 1 17 GLN HA . . 2.810 2.847 2.844 2.850 0.040 7 0 "[ . 1]" 1
133 1 17 GLN H 1 17 GLN QB . . 3.650 2.120 2.062 2.223 . 0 0 "[ . 1]" 1
134 1 17 GLN H 1 18 ARG H . . 2.920 2.518 2.503 2.533 . 0 0 "[ . 1]" 1
135 1 17 GLN HA 1 17 GLN HB2 . . 2.890 2.728 2.582 2.827 . 0 0 "[ . 1]" 1
136 1 17 GLN HA 1 17 GLN HB3 . . 3.060 2.935 2.870 3.006 . 0 0 "[ . 1]" 1
137 1 17 GLN HA 1 20 LYS H . . 3.650 3.664 3.658 3.676 0.026 9 0 "[ . 1]" 1
138 1 17 GLN HA 1 20 LYS QB . . 3.940 2.925 2.837 2.981 . 0 0 "[ . 1]" 1
139 1 17 GLN HA 1 21 ASP H . . 4.300 4.341 4.333 4.345 0.045 1 0 "[ . 1]" 1
140 1 17 GLN QB 1 18 ARG H . . 4.400 2.811 2.733 2.886 . 0 0 "[ . 1]" 1
141 1 18 ARG H 1 18 ARG HA . . 2.810 2.825 2.822 2.828 0.018 4 0 "[ . 1]" 1
142 1 18 ARG H 1 18 ARG QB . . 3.890 2.185 2.046 2.509 . 0 0 "[ . 1]" 1
143 1 18 ARG H 1 19 LEU H . . 3.220 2.693 2.684 2.701 . 0 0 "[ . 1]" 1
144 1 18 ARG HA 1 18 ARG QD . . 4.920 2.916 2.198 3.457 . 0 0 "[ . 1]" 1
145 1 18 ARG HA 1 21 ASP H . . 3.390 3.490 3.485 3.493 0.103 1 0 "[ . 1]" 1
146 1 18 ARG HA 1 21 ASP HB2 . . 2.930 2.577 2.561 2.586 . 0 0 "[ . 1]" 1
147 1 18 ARG HA 1 21 ASP HB3 . . 3.620 3.636 3.628 3.640 0.020 5 0 "[ . 1]" 1
148 1 18 ARG QG 1 19 LEU HG . . 5.440 5.347 5.229 5.437 . 0 0 "[ . 1]" 1
149 1 19 LEU H 1 19 LEU HA . . 2.920 2.787 2.786 2.788 . 0 0 "[ . 1]" 1
150 1 19 LEU H 1 19 LEU HG . . 2.760 2.827 2.822 2.833 0.073 5 0 "[ . 1]" 1
151 1 19 LEU H 1 20 LYS H . . 2.920 2.812 2.808 2.814 . 0 0 "[ . 1]" 1
152 1 19 LEU HA 1 19 LEU MD2 . . 3.480 2.827 2.737 2.928 . 0 0 "[ . 1]" 1
153 1 19 LEU HA 1 19 LEU HG . . 3.220 2.424 2.415 2.439 . 0 0 "[ . 1]" 1
154 1 19 LEU HA 1 22 ALA H . . 3.370 3.411 3.402 3.421 0.051 10 0 "[ . 1]" 1
155 1 19 LEU HA 1 22 ALA MB . . 3.520 2.882 2.853 2.911 . 0 0 "[ . 1]" 1
156 1 19 LEU HA 1 24 PHE QD . . 6.010 2.780 2.278 3.647 . 0 0 "[ . 1]" 1
157 1 19 LEU QD 1 22 ALA H . . 6.500 5.153 5.102 5.201 . 0 0 "[ . 1]" 1
158 1 19 LEU QD 1 24 PHE H . . 6.200 4.341 4.260 4.428 . 0 0 "[ . 1]" 1
159 1 19 LEU QD 1 24 PHE QB . . 6.630 1.963 1.901 2.044 . 0 0 "[ . 1]" 1
160 1 19 LEU MD1 1 24 PHE QD . . 8.090 4.997 4.880 5.212 . 0 0 "[ . 1]" 1
161 1 19 LEU MD2 1 24 PHE QD . . 7.660 2.862 2.537 3.003 . 0 0 "[ . 1]" 1
162 1 19 LEU MD2 1 57 VAL HB . . 3.450 3.368 3.090 3.454 0.004 10 0 "[ . 1]" 1
163 1 19 LEU HG 1 24 PHE H . . 5.800 5.887 5.880 5.892 0.092 3 0 "[ . 1]" 1
164 1 19 LEU HG 1 24 PHE QB . . 4.780 3.628 3.614 3.666 . 0 0 "[ . 1]" 1
165 1 19 LEU HG 1 24 PHE QD . . 7.630 4.338 3.960 4.976 . 0 0 "[ . 1]" 1
166 1 20 LYS H 1 20 LYS HA . . 2.880 2.795 2.794 2.798 . 0 0 "[ . 1]" 1
167 1 20 LYS H 1 20 LYS QB . . 3.720 2.141 2.039 2.230 . 0 0 "[ . 1]" 1
168 1 20 LYS H 1 21 ASP H . . 2.980 2.674 2.664 2.678 . 0 0 "[ . 1]" 1
169 1 20 LYS H 1 22 ALA H . . 4.040 4.109 4.105 4.112 0.072 10 0 "[ . 1]" 1
170 1 20 LYS HA 1 21 ASP H . . 3.440 3.493 3.491 3.496 0.056 8 0 "[ . 1]" 1
171 1 20 LYS HA 1 24 PHE H . . 2.960 3.050 3.039 3.057 0.097 6 0 "[ . 1]" 1
172 1 20 LYS QB 1 21 ASP H . . 4.270 2.804 2.764 2.889 . 0 0 "[ . 1]" 1
173 1 21 ASP H 1 21 ASP HA . . 2.840 2.844 2.842 2.847 0.007 4 0 "[ . 1]" 1
174 1 21 ASP H 1 21 ASP HB2 . . 2.670 2.086 2.085 2.088 . 0 0 "[ . 1]" 1
175 1 21 ASP H 1 21 ASP HB3 . . 3.130 3.223 3.218 3.228 0.098 4 0 "[ . 1]" 1
176 1 21 ASP H 1 22 ALA H . . 3.020 2.522 2.513 2.527 . 0 0 "[ . 1]" 1
177 1 21 ASP H 1 23 GLY H . . 4.490 3.912 3.900 3.922 . 0 0 "[ . 1]" 1
178 1 21 ASP HA 1 21 ASP HB3 . . 2.930 2.865 2.862 2.868 . 0 0 "[ . 1]" 1
179 1 21 ASP HA 1 22 ALA H . . 3.850 3.469 3.468 3.470 . 0 0 "[ . 1]" 1
180 1 21 ASP HB2 1 22 ALA H . . 3.330 3.436 3.429 3.440 0.110 9 0 "[ . 1]" 1
181 1 21 ASP HB3 1 22 ALA H . . 3.580 3.241 3.235 3.247 . 0 0 "[ . 1]" 1
182 1 22 ALA H 1 22 ALA HA . . 2.910 2.926 2.924 2.928 0.018 9 0 "[ . 1]" 1
183 1 22 ALA H 1 22 ALA MB . . 3.650 2.218 2.178 2.299 . 0 0 "[ . 1]" 1
184 1 22 ALA H 1 23 GLY H . . 2.880 2.410 2.389 2.427 . 0 0 "[ . 1]" 1
185 1 22 ALA HA 1 23 GLY H . . 3.080 3.209 3.200 3.218 0.138 4 0 "[ . 1]" 1
186 1 22 ALA HA 1 24 PHE QD . . 7.630 4.343 3.926 4.641 . 0 0 "[ . 1]" 1
187 1 22 ALA HA 1 24 PHE QE . . 7.630 4.629 4.190 4.830 . 0 0 "[ . 1]" 1
188 1 22 ALA MB 1 23 GLY H . . 4.840 3.395 3.369 3.407 . 0 0 "[ . 1]" 1
189 1 22 ALA MB 1 24 PHE H . . 5.630 3.320 3.239 3.360 . 0 0 "[ . 1]" 1
190 1 22 ALA MB 1 24 PHE QD . . 6.340 1.915 1.885 1.974 . 0 0 "[ . 1]" 1
191 1 22 ALA MB 1 24 PHE QE . . 6.770 2.074 1.957 2.166 . 0 0 "[ . 1]" 1
192 1 23 GLY H 1 23 GLY HA3 . . 2.910 2.890 2.887 2.894 . 0 0 "[ . 1]" 1
193 1 23 GLY H 1 24 PHE H . . 2.910 2.414 2.397 2.425 . 0 0 "[ . 1]" 1
194 1 23 GLY HA3 1 24 PHE H . . 3.330 3.444 3.443 3.445 0.115 5 0 "[ . 1]" 1
195 1 24 PHE H 1 24 PHE HA . . 2.920 2.916 2.911 2.926 0.006 4 0 "[ . 1]" 1
196 1 24 PHE H 1 24 PHE HB2 . . 3.370 2.347 2.323 2.395 . 0 0 "[ . 1]" 1
197 1 24 PHE H 1 24 PHE HB3 . . 3.580 3.599 3.584 3.628 0.048 4 0 "[ . 1]" 1
198 1 24 PHE HA 1 24 PHE HB2 . . 3.000 3.014 3.010 3.018 0.018 4 0 "[ . 1]" 1
199 1 24 PHE HA 1 24 PHE HB3 . . 3.030 2.563 2.541 2.578 . 0 0 "[ . 1]" 1
200 1 24 PHE HA 1 25 GLN H . . 2.560 2.522 2.502 2.533 . 0 0 "[ . 1]" 1
201 1 24 PHE HB2 1 25 GLN H . . 3.520 3.540 3.529 3.547 0.027 6 0 "[ . 1]" 1
202 1 24 PHE HB2 1 57 VAL MG1 . . 5.730 5.658 4.985 5.751 0.021 4 0 "[ . 1]" 1
203 1 24 PHE QD 1 57 VAL MG1 . . 8.650 5.024 3.986 5.397 . 0 0 "[ . 1]" 1
204 1 24 PHE QD 1 57 VAL MG2 . . 6.900 3.719 2.872 4.758 . 0 0 "[ . 1]" 1
205 1 25 GLN H 1 25 GLN HA . . 2.920 2.947 2.946 2.947 0.027 5 0 "[ . 1]" 1
206 1 25 GLN H 1 25 GLN HB2 . . 3.190 2.717 2.714 2.720 . 0 0 "[ . 1]" 1
207 1 25 GLN H 1 25 GLN HB3 . . 2.910 2.940 2.938 2.941 0.031 3 0 "[ . 1]" 1
208 1 25 GLN HA 1 25 GLN HB2 . . 2.830 2.655 2.654 2.656 . 0 0 "[ . 1]" 1
209 1 25 GLN HA 1 25 GLN HB3 . . 2.860 2.981 2.981 2.982 0.122 10 0 "[ . 1]" 1
210 1 25 GLN HA 1 26 VAL H . . 2.330 2.328 2.270 2.347 0.017 6 0 "[ . 1]" 1
211 1 26 VAL H 1 26 VAL HA . . 2.920 2.948 2.941 2.950 0.030 2 0 "[ . 1]" 1
212 1 26 VAL H 1 26 VAL HB . . 2.930 2.788 2.640 2.937 0.007 1 0 "[ . 1]" 1
213 1 26 VAL H 1 26 VAL MG2 . . 4.640 3.193 2.687 3.877 . 0 0 "[ . 1]" 1
214 1 26 VAL HA 1 26 VAL HB . . 2.960 2.803 2.452 3.022 0.062 5 0 "[ . 1]" 1
215 1 26 VAL HA 1 26 VAL MG1 . . 3.620 2.684 2.297 3.202 . 0 0 "[ . 1]" 1
216 1 26 VAL HA 1 27 ALA H . . 2.380 2.168 2.140 2.182 . 0 0 "[ . 1]" 1
217 1 26 VAL HA 1 27 ALA MB . . 5.830 3.975 3.942 4.021 . 0 0 "[ . 1]" 1
218 1 26 VAL MG1 1 27 ALA H . . 4.440 3.286 2.588 3.941 . 0 0 "[ . 1]" 1
219 1 27 ALA H 1 27 ALA HA . . 2.880 2.830 2.759 2.893 0.013 7 0 "[ . 1]" 1
220 1 27 ALA H 1 27 ALA MB . . 3.540 2.183 2.033 2.281 . 0 0 "[ . 1]" 1
221 1 27 ALA H 1 57 VAL H . . 4.010 3.899 3.556 4.016 0.006 3 0 "[ . 1]" 1
222 1 27 ALA H 1 57 VAL MG1 . . 4.670 3.982 2.581 4.400 . 0 0 "[ . 1]" 1
223 1 27 ALA H 1 58 THR HA . . 4.260 4.102 3.818 4.266 0.006 4 0 "[ . 1]" 1
224 1 27 ALA HA 1 28 ASP H . . 2.460 2.347 2.263 2.412 . 0 0 "[ . 1]" 1
225 1 27 ALA MB 1 28 ASP H . . 4.590 2.557 2.417 2.758 . 0 0 "[ . 1]" 1
226 1 27 ALA MB 1 58 THR HA . . 3.750 2.703 2.367 3.301 . 0 0 "[ . 1]" 1
227 1 28 ASP H 1 28 ASP HA . . 2.920 2.904 2.849 2.913 . 0 0 "[ . 1]" 1
228 1 28 ASP H 1 29 GLN H . . 3.190 2.302 2.265 2.515 . 0 0 "[ . 1]" 1
229 1 28 ASP HA 1 28 ASP HB3 . . 3.030 2.821 2.399 3.016 . 0 0 "[ . 1]" 1
230 1 28 ASP QB 1 29 GLN H . . 4.320 2.900 2.669 3.681 . 0 0 "[ . 1]" 1
231 1 29 GLN H 1 29 GLN HA . . 2.920 2.845 2.776 2.871 . 0 0 "[ . 1]" 1
232 1 29 GLN H 1 30 THR H . . 4.500 4.451 4.224 4.521 0.021 1 0 "[ . 1]" 1
233 1 29 GLN HA 1 29 GLN HB2 . . 2.860 2.732 2.544 2.837 . 0 0 "[ . 1]" 1
234 1 29 GLN QB 1 30 THR H . . 4.000 3.691 3.544 3.937 . 0 0 "[ . 1]" 1
235 1 29 GLN QG 1 30 THR H . . 5.500 3.189 2.902 3.734 . 0 0 "[ . 1]" 1
236 1 30 THR H 1 30 THR HA . . 2.760 2.946 2.938 2.949 0.189 6 0 "[ . 1]" 1
237 1 30 THR H 1 30 THR HB . . 3.750 3.400 2.987 3.639 . 0 0 "[ . 1]" 1
238 1 30 THR HA 1 30 THR HB . . 2.830 2.530 2.375 2.676 . 0 0 "[ . 1]" 1
239 1 30 THR HA 1 30 THR MG . . 3.460 2.603 1.991 3.205 . 0 0 "[ . 1]" 1
240 1 30 THR HA 1 31 ASN H . . 2.560 2.293 2.292 2.294 . 0 0 "[ . 1]" 1
241 1 30 THR HA 1 31 ASN HB3 . . 4.320 4.313 4.288 4.344 0.024 3 0 "[ . 1]" 1
242 1 30 THR HA 1 59 ILE H . . 3.950 3.865 3.688 3.963 0.013 4 0 "[ . 1]" 1
243 1 30 THR HB 1 30 THR MG . . 2.330 2.110 2.096 2.134 . 0 0 "[ . 1]" 1
244 1 30 THR MG 1 31 ASN HA . . 5.340 4.637 3.803 5.293 . 0 0 "[ . 1]" 1
245 1 31 ASN H 1 31 ASN HA . . 2.920 2.945 2.929 2.948 0.028 6 0 "[ . 1]" 1
246 1 31 ASN H 1 31 ASN HB2 . . 3.440 3.321 3.292 3.391 . 0 0 "[ . 1]" 1
247 1 31 ASN H 1 31 ASN HB3 . . 3.050 2.531 2.478 2.712 . 0 0 "[ . 1]" 1
248 1 31 ASN H 1 59 ILE H . . 5.270 4.902 4.728 5.124 . 0 0 "[ . 1]" 1
249 1 31 ASN H 1 60 GLN HA . . 3.050 2.983 2.827 3.064 0.014 3 0 "[ . 1]" 1
250 1 31 ASN H 1 61 ILE H . . 4.600 4.546 4.000 4.619 0.019 10 0 "[ . 1]" 1
251 1 31 ASN H 1 61 ILE MD . . 4.700 4.357 4.199 4.757 0.057 4 0 "[ . 1]" 1
252 1 31 ASN HA 1 31 ASN HB2 . . 2.860 2.350 2.339 2.383 . 0 0 "[ . 1]" 1
253 1 31 ASN HA 1 31 ASN HB3 . . 2.930 3.007 3.004 3.018 0.088 4 0 "[ . 1]" 1
254 1 31 ASN HA 1 32 SER H . . 3.500 2.157 2.151 2.168 . 0 0 "[ . 1]" 1
255 1 31 ASN QB 1 60 GLN HA . . 5.440 3.823 2.903 4.092 . 0 0 "[ . 1]" 1
256 1 32 SER H 1 32 SER HA . . 2.920 2.946 2.945 2.947 0.027 9 0 "[ . 1]" 1
257 1 32 SER H 1 32 SER QB . . 3.830 2.805 2.391 3.090 . 0 0 "[ . 1]" 1
258 1 32 SER HA 1 33 VAL H . . 2.490 2.184 2.161 2.194 . 0 0 "[ . 1]" 1
259 1 32 SER HA 1 60 GLN HA . . 5.000 4.160 3.994 4.622 . 0 0 "[ . 1]" 1
260 1 32 SER HA 1 61 ILE H . . 4.000 2.870 2.767 3.083 . 0 0 "[ . 1]" 1
261 1 32 SER HA 1 62 SER HA . . 4.650 4.659 4.595 4.674 0.024 7 0 "[ . 1]" 1
262 1 32 SER QB 1 33 VAL H . . 4.320 3.122 3.042 3.379 . 0 0 "[ . 1]" 1
263 1 33 VAL H 1 33 VAL HA . . 2.920 2.947 2.946 2.947 0.027 9 0 "[ . 1]" 1
264 1 33 VAL H 1 33 VAL HB . . 3.680 3.741 3.734 3.746 0.066 7 0 "[ . 1]" 1
265 1 33 VAL H 1 33 VAL MG1 . . 4.630 3.194 3.162 3.232 . 0 0 "[ . 1]" 1
266 1 33 VAL H 1 33 VAL MG2 . . 3.820 2.087 1.989 2.156 . 0 0 "[ . 1]" 1
267 1 33 VAL H 1 61 ILE H . . 3.950 3.972 3.960 4.009 0.059 4 0 "[ . 1]" 1
268 1 33 VAL H 1 62 SER HA . . 3.950 3.004 2.933 3.066 . 0 0 "[ . 1]" 1
269 1 33 VAL HA 1 34 ASN H . . 2.800 2.259 2.241 2.317 . 0 0 "[ . 1]" 1
270 1 33 VAL HB 1 34 ASN H . . 2.830 2.786 2.612 2.844 0.014 9 0 "[ . 1]" 1
271 1 33 VAL MG2 1 63 ASN H . . 5.960 3.497 3.175 3.706 . 0 0 "[ . 1]" 1
272 1 34 ASN H 1 34 ASN HA . . 2.920 2.885 2.883 2.885 . 0 0 "[ . 1]" 1
273 1 34 ASN H 1 34 ASN HB2 . . 2.810 2.877 2.875 2.878 0.068 9 0 "[ . 1]" 1
274 1 34 ASN H 1 34 ASN HB3 . . 3.480 3.582 3.581 3.583 0.103 9 0 "[ . 1]" 1
275 1 34 ASN HA 1 34 ASN HB2 . . 2.930 2.980 2.979 2.981 0.051 7 0 "[ . 1]" 1
276 1 34 ASN HA 1 35 SER H . . 2.380 2.195 2.192 2.196 . 0 0 "[ . 1]" 1
277 1 34 ASN HA 1 63 ASN H . . 3.650 3.051 2.962 3.377 . 0 0 "[ . 1]" 1
278 1 34 ASN HB2 1 35 SER H . . 3.590 3.720 3.716 3.730 0.140 4 0 "[ . 1]" 1
279 1 34 ASN HB3 1 35 SER H . . 3.160 3.174 3.170 3.183 0.023 4 0 "[ . 1]" 1
280 1 35 SER H 1 35 SER HA . . 2.840 2.856 2.837 2.865 0.025 10 0 "[ . 1]" 1
281 1 35 SER H 1 63 ASN H . . 4.420 3.781 3.684 4.039 . 0 0 "[ . 1]" 1
282 1 35 SER H 1 64 GLY H . . 4.490 4.570 4.535 4.637 0.147 9 0 "[ . 1]" 1
283 1 35 SER HA 1 35 SER HB2 . . 2.700 2.584 2.265 2.700 0.000 10 0 "[ . 1]" 1
284 1 35 SER HA 1 36 SER H . . 2.700 2.683 2.621 2.708 0.008 2 0 "[ . 1]" 1
285 1 35 SER QB 1 37 ALA H . . 4.600 2.519 2.168 3.500 . 0 0 "[ . 1]" 1
286 1 36 SER H 1 36 SER HA . . 2.890 2.920 2.910 2.923 0.033 7 0 "[ . 1]" 1
287 1 36 SER H 1 37 ALA H . . 2.980 2.708 2.579 2.813 . 0 0 "[ . 1]" 1
288 1 36 SER HA 1 36 SER HB2 . . 2.730 2.583 2.286 2.815 0.085 2 0 "[ . 1]" 1
289 1 36 SER HA 1 36 SER HB3 . . 2.790 2.743 2.405 2.889 0.099 7 0 "[ . 1]" 1
290 1 36 SER HA 1 37 ALA H . . 3.120 3.023 2.950 3.135 0.015 9 0 "[ . 1]" 1
291 1 36 SER QB 1 37 ALA H . . 4.910 3.848 3.714 4.020 . 0 0 "[ . 1]" 1
292 1 37 ALA H 1 37 ALA HA . . 2.920 2.936 2.906 2.946 0.026 10 0 "[ . 1]" 1
293 1 37 ALA HA 1 38 LYS H . . 2.420 2.536 2.528 2.555 0.135 6 0 "[ . 1]" 1
294 1 37 ALA MB 1 38 LYS H . . 4.240 2.243 2.105 2.332 . 0 0 "[ . 1]" 1
295 1 38 LYS H 1 38 LYS HA . . 2.840 2.902 2.902 2.903 0.063 2 0 "[ . 1]" 1
296 1 38 LYS HA 1 39 TYR H . . 2.500 2.145 2.140 2.155 . 0 0 "[ . 1]" 1
297 1 38 LYS QB 1 39 TYR H . . 5.000 3.574 3.302 3.788 . 0 0 "[ . 1]" 1
298 1 38 LYS QG 1 39 TYR H . . 3.800 3.205 2.724 3.689 . 0 0 "[ . 1]" 1
299 1 39 TYR H 1 39 TYR HA . . 2.920 2.758 2.755 2.779 . 0 0 "[ . 1]" 1
300 1 39 TYR H 1 39 TYR HB2 . . 3.030 2.639 2.624 2.688 . 0 0 "[ . 1]" 1
301 1 39 TYR H 1 39 TYR HB3 . . 3.030 2.429 2.378 2.444 . 0 0 "[ . 1]" 1
302 1 39 TYR HA 1 39 TYR HB2 . . 2.700 2.382 2.369 2.388 . 0 0 "[ . 1]" 1
303 1 39 TYR HA 1 39 TYR HB3 . . 2.890 3.018 3.014 3.019 0.129 1 0 "[ . 1]" 1
304 1 39 TYR HA 1 40 GLY H . . 2.600 2.179 2.163 2.187 . 0 0 "[ . 1]" 1
305 1 39 TYR HA 1 63 ASN HA . . 4.020 2.005 1.985 2.020 . 0 0 "[ . 1]" 1
306 1 39 TYR HA 1 64 GLY H . . 3.490 3.497 3.435 3.522 0.032 9 0 "[ . 1]" 1
307 1 40 GLY H 1 40 GLY HA3 . . 2.920 2.943 2.942 2.943 0.023 4 0 "[ . 1]" 1
308 1 40 GLY H 1 41 GLU H . . 3.190 2.535 2.456 2.586 . 0 0 "[ . 1]" 1
309 1 40 GLY H 1 62 SER H . . 3.950 3.979 3.968 3.999 0.049 4 0 "[ . 1]" 1
310 1 40 GLY QA 1 41 GLU H . . 4.400 2.882 2.870 2.900 . 0 0 "[ . 1]" 1
311 1 41 GLU H 1 41 GLU HA . . 2.700 2.886 2.878 2.893 0.193 7 0 "[ . 1]" 1
312 1 41 GLU H 1 41 GLU QB . . 3.840 2.240 2.170 2.283 . 0 0 "[ . 1]" 1
313 1 41 GLU H 1 62 SER H . . 3.800 3.841 3.836 3.847 0.047 7 0 "[ . 1]" 1
314 1 41 GLU H 1 62 SER QB . . 6.000 5.747 5.651 5.776 . 0 0 "[ . 1]" 1
315 1 41 GLU HA 1 42 VAL H . . 2.630 2.157 2.155 2.159 . 0 0 "[ . 1]" 1
316 1 41 GLU QB 1 42 VAL H . . 4.350 3.627 3.235 3.735 . 0 0 "[ . 1]" 1
317 1 41 GLU QB 1 62 SER QB . . 6.350 4.836 4.603 4.943 . 0 0 "[ . 1]" 1
318 1 41 GLU QG 1 42 VAL H . . 5.160 2.854 2.606 3.762 . 0 0 "[ . 1]" 1
319 1 42 VAL H 1 42 VAL HA . . 2.830 2.870 2.863 2.888 0.058 4 0 "[ . 1]" 1
320 1 42 VAL H 1 42 VAL HB . . 2.960 2.581 2.510 2.614 . 0 0 "[ . 1]" 1
321 1 42 VAL HA 1 42 VAL HB . . 3.020 3.020 3.018 3.021 0.001 9 0 "[ . 1]" 1
322 1 42 VAL HA 1 42 VAL MG1 . . 3.610 2.265 2.220 2.386 . 0 0 "[ . 1]" 1
323 1 42 VAL HA 1 43 VAL H . . 2.520 2.148 2.147 2.149 . 0 0 "[ . 1]" 1
324 1 42 VAL HA 1 61 ILE HA . . 3.300 2.674 2.506 2.855 . 0 0 "[ . 1]" 1
325 1 42 VAL HA 1 61 ILE HB . . 4.050 3.849 3.525 4.070 0.020 4 0 "[ . 1]" 1
326 1 42 VAL HA 1 61 ILE MG . . 3.580 2.092 1.975 2.397 . 0 0 "[ . 1]" 1
327 1 43 VAL H 1 43 VAL HA . . 2.920 2.949 2.948 2.950 0.030 3 0 "[ . 1]" 1
328 1 43 VAL H 1 43 VAL HB . . 3.880 3.698 3.693 3.707 . 0 0 "[ . 1]" 1
329 1 43 VAL H 1 43 VAL MG2 . . 4.240 1.986 1.917 2.082 . 0 0 "[ . 1]" 1
330 1 43 VAL H 1 44 GLY H . . 2.630 1.834 1.828 1.844 . 0 0 "[ . 1]" 1
331 1 43 VAL H 1 60 GLN H . . 5.500 4.975 4.948 5.025 . 0 0 "[ . 1]" 1
332 1 43 VAL H 1 61 ILE HA . . 3.320 2.452 2.354 2.552 . 0 0 "[ . 1]" 1
333 1 43 VAL H 1 62 SER H . . 5.500 3.819 3.744 3.899 . 0 0 "[ . 1]" 1
334 1 43 VAL HA 1 43 VAL MG1 . . 3.620 2.163 2.071 2.244 . 0 0 "[ . 1]" 1
335 1 43 VAL HA 1 44 GLY H . . 3.400 3.436 3.435 3.437 0.037 3 0 "[ . 1]" 1
336 1 43 VAL HB 1 44 GLY H . . 3.750 3.849 3.845 3.859 0.109 4 0 "[ . 1]" 1
337 1 43 VAL QG 1 62 SER H . . 5.000 2.233 2.113 2.416 . 0 0 "[ . 1]" 1
338 1 43 VAL MG2 1 60 GLN HA . . 6.520 5.532 5.392 5.697 . 0 0 "[ . 1]" 1
339 1 43 VAL MG2 1 60 GLN QB . . 5.730 4.120 3.931 4.565 . 0 0 "[ . 1]" 1
340 1 44 GLY H 1 45 THR H . . 4.130 4.265 4.228 4.333 0.203 4 0 "[ . 1]" 1
341 1 44 GLY H 1 60 GLN H . . 3.950 3.994 3.979 4.026 0.076 4 0 "[ . 1]" 1
342 1 44 GLY H 1 60 GLN QB . . 5.050 3.435 3.179 3.797 . 0 0 "[ . 1]" 1
343 1 44 GLY H 1 61 ILE HA . . 3.360 3.419 3.404 3.483 0.123 4 0 "[ . 1]" 1
344 1 44 GLY QA 1 45 THR H . . 3.860 2.113 2.109 2.125 . 0 0 "[ . 1]" 1
345 1 45 THR H 1 45 THR HA . . 2.920 2.932 2.921 2.939 0.019 2 0 "[ . 1]" 1
346 1 45 THR H 1 45 THR HB . . 3.450 3.456 3.400 3.485 0.035 4 0 "[ . 1]" 1
347 1 45 THR H 1 46 SER H . . 4.500 4.435 4.416 4.449 . 0 0 "[ . 1]" 1
348 1 45 THR H 1 60 GLN QB . . 6.380 4.648 4.384 4.781 . 0 0 "[ . 1]" 1
349 1 45 THR H 1 60 GLN QG . . 6.380 4.979 4.560 5.661 . 0 0 "[ . 1]" 1
350 1 45 THR HA 1 45 THR HB . . 3.030 2.829 2.816 2.853 . 0 0 "[ . 1]" 1
351 1 45 THR HA 1 45 THR MG . . 3.360 2.136 2.115 2.148 . 0 0 "[ . 1]" 1
352 1 45 THR HA 1 46 SER H . . 2.600 2.405 2.393 2.429 . 0 0 "[ . 1]" 1
353 1 45 THR HA 1 59 ILE HA . . 3.390 2.956 2.913 2.996 . 0 0 "[ . 1]" 1
354 1 45 THR HA 1 59 ILE QG . . 6.380 4.669 4.483 5.488 . 0 0 "[ . 1]" 1
355 1 45 THR HA 1 60 GLN H . . 3.360 2.757 2.708 2.813 . 0 0 "[ . 1]" 1
356 1 45 THR HA 1 60 GLN HA . . 5.370 5.437 5.399 5.459 0.089 2 0 "[ . 1]" 1
357 1 45 THR HA 1 60 GLN QB . . 6.380 3.854 3.374 3.999 . 0 0 "[ . 1]" 1
358 1 45 THR HA 1 60 GLN QG . . 5.290 3.392 2.789 5.312 0.022 10 0 "[ . 1]" 1
359 1 45 THR HB 1 45 THR MG . . 2.530 2.133 2.130 2.135 . 0 0 "[ . 1]" 1
360 1 45 THR HB 1 46 SER H . . 2.700 2.712 2.704 2.742 0.042 4 0 "[ . 1]" 1
361 1 45 THR MG 1 57 VAL MG1 . . 5.170 3.114 2.831 4.642 . 0 0 "[ . 1]" 1
362 1 45 THR MG 1 59 ILE QG . . 5.390 2.518 2.267 3.468 . 0 0 "[ . 1]" 1
363 1 46 SER H 1 57 VAL HA . . 4.300 4.314 4.297 4.324 0.024 8 0 "[ . 1]" 1
364 1 46 SER H 1 58 THR H . . 3.780 3.157 3.141 3.173 . 0 0 "[ . 1]" 1
365 1 46 SER H 1 59 ILE HA . . 4.000 3.979 3.928 4.019 0.019 4 0 "[ . 1]" 1
366 1 46 SER HA 1 46 SER HB2 . . 2.890 2.547 2.273 2.957 0.067 8 0 "[ . 1]" 1
367 1 46 SER HA 1 46 SER HB3 . . 2.970 2.862 2.716 2.958 . 0 0 "[ . 1]" 1
368 1 46 SER HA 1 47 PRO QD . . 4.090 3.466 3.466 3.467 . 0 0 "[ . 1]" 1
369 1 47 PRO HA 1 57 VAL HA . . 5.770 5.867 5.849 5.902 0.132 8 0 "[ . 1]" 1
370 1 47 PRO QG 1 57 VAL QG . . 5.100 1.844 1.808 1.902 . 0 0 "[ . 1]" 1
371 1 47 PRO QG 1 58 THR H . . 4.800 4.827 4.822 4.832 0.032 2 0 "[ . 1]" 1
372 1 48 SER H 1 48 SER HA . . 2.920 2.929 2.898 2.942 0.022 8 0 "[ . 1]" 1
373 1 48 SER H 1 49 GLY H . . 4.100 4.123 4.111 4.137 0.037 7 0 "[ . 1]" 1
374 1 48 SER HA 1 48 SER HB2 . . 2.430 2.520 2.519 2.521 0.091 9 0 "[ . 1]" 1
375 1 48 SER HA 1 48 SER HB3 . . 2.300 2.403 2.402 2.405 0.105 10 0 "[ . 1]" 1
376 1 48 SER QB 1 49 GLY H . . 4.240 3.359 3.229 3.444 . 0 0 "[ . 1]" 1
377 1 49 GLY H 1 49 GLY HA2 . . 2.630 2.295 2.294 2.296 . 0 0 "[ . 1]" 1
378 1 51 THR H 1 51 THR HA . . 2.810 2.947 2.946 2.947 0.137 5 0 "[ . 1]" 1
379 1 51 THR H 1 51 THR HB . . 3.310 3.161 3.149 3.169 . 0 0 "[ . 1]" 1
380 1 51 THR H 1 51 THR MG . . 3.940 3.886 3.880 3.892 . 0 0 "[ . 1]" 1
381 1 51 THR HA 1 51 THR HB . . 2.970 2.932 2.929 2.936 . 0 0 "[ . 1]" 1
382 1 51 THR HA 1 51 THR MG . . 3.590 2.005 1.959 2.082 . 0 0 "[ . 1]" 1
383 1 51 THR HA 1 52 ILE H . . 2.830 2.187 2.185 2.188 . 0 0 "[ . 1]" 1
384 1 51 THR HB 1 51 THR MG . . 2.560 2.099 2.092 2.108 . 0 0 "[ . 1]" 1
385 1 51 THR HB 1 52 ILE H . . 3.550 3.589 3.576 3.600 0.050 9 0 "[ . 1]" 1
386 1 52 ILE H 1 52 ILE HA . . 2.920 2.900 2.898 2.901 . 0 0 "[ . 1]" 1
387 1 52 ILE H 1 52 ILE HB . . 2.630 2.573 2.527 2.681 0.051 8 0 "[ . 1]" 1
388 1 52 ILE HA 1 52 ILE HB . . 3.090 2.858 2.476 3.021 . 0 0 "[ . 1]" 1
389 1 52 ILE HA 1 53 PRO QD . . 3.600 1.939 1.930 1.942 . 0 0 "[ . 1]" 1
390 1 53 PRO QB 1 54 GLY H . . 4.500 3.226 3.222 3.233 . 0 0 "[ . 1]" 1
391 1 53 PRO QB 1 55 SER H . . 4.800 4.808 4.805 4.818 0.018 8 0 "[ . 1]" 1
392 1 54 GLY H 1 55 SER H . . 3.050 1.896 1.892 1.898 . 0 0 "[ . 1]" 1
393 1 55 SER H 1 55 SER HA . . 2.920 2.943 2.942 2.944 0.024 10 0 "[ . 1]" 1
394 1 55 SER H 1 55 SER QB . . 3.830 2.913 2.878 2.933 . 0 0 "[ . 1]" 1
395 1 55 SER H 1 56 ILE H . . 4.300 4.356 4.348 4.359 0.059 9 0 "[ . 1]" 1
396 1 55 SER HA 1 55 SER HB2 . . 2.960 2.941 2.931 2.957 . 0 0 "[ . 1]" 1
397 1 55 SER HA 1 55 SER HB3 . . 2.330 2.263 2.257 2.274 . 0 0 "[ . 1]" 1
398 1 55 SER HA 1 56 ILE H . . 2.800 2.745 2.742 2.754 . 0 0 "[ . 1]" 1
399 1 55 SER QB 1 56 ILE H . . 4.000 2.093 2.089 2.100 . 0 0 "[ . 1]" 1
400 1 56 ILE H 1 56 ILE HA . . 2.810 2.932 2.928 2.935 0.125 8 0 "[ . 1]" 1
401 1 56 ILE H 1 56 ILE HB . . 3.140 2.744 2.706 3.009 . 0 0 "[ . 1]" 1
402 1 56 ILE H 1 57 VAL H . . 4.300 4.434 4.425 4.444 0.144 8 0 "[ . 1]" 1
403 1 56 ILE HA 1 56 ILE MD . . 3.850 3.513 2.034 3.865 0.015 5 0 "[ . 1]" 1
404 1 56 ILE HA 1 57 VAL H . . 2.380 2.146 2.144 2.151 . 0 0 "[ . 1]" 1
405 1 56 ILE HB 1 57 VAL H . . 3.980 4.077 4.066 4.133 0.153 8 0 "[ . 1]" 1
406 1 57 VAL H 1 57 VAL HA . . 2.920 2.943 2.939 2.947 0.027 5 0 "[ . 1]" 1
407 1 57 VAL H 1 57 VAL HB . . 2.920 2.594 2.530 3.009 0.089 8 0 "[ . 1]" 1
408 1 57 VAL HA 1 58 THR H . . 2.460 2.140 2.139 2.140 . 0 0 "[ . 1]" 1
409 1 57 VAL HB 1 58 THR H . . 4.330 4.314 4.273 4.321 . 0 0 "[ . 1]" 1
410 1 57 VAL MG1 1 58 THR H . . 4.350 2.884 2.740 4.144 . 0 0 "[ . 1]" 1
411 1 58 THR H 1 58 THR HA . . 2.920 2.943 2.938 2.946 0.026 2 0 "[ . 1]" 1
412 1 58 THR H 1 58 THR HB . . 2.630 2.670 2.661 2.677 0.047 2 0 "[ . 1]" 1
413 1 58 THR H 1 58 THR MG . . 4.590 3.860 3.850 3.869 . 0 0 "[ . 1]" 1
414 1 58 THR H 1 59 ILE H . . 4.600 4.424 4.408 4.441 . 0 0 "[ . 1]" 1
415 1 58 THR HA 1 58 THR MG . . 2.660 2.231 2.205 2.311 . 0 0 "[ . 1]" 1
416 1 58 THR HA 1 59 ILE H . . 2.520 2.155 2.155 2.157 . 0 0 "[ . 1]" 1
417 1 58 THR HB 1 59 ILE H . . 4.030 4.091 4.082 4.099 0.069 2 0 "[ . 1]" 1
418 1 58 THR MG 1 59 ILE H . . 3.230 2.406 2.346 2.512 . 0 0 "[ . 1]" 1
419 1 59 ILE H 1 59 ILE HA . . 2.920 2.927 2.925 2.930 0.010 8 0 "[ . 1]" 1
420 1 59 ILE H 1 59 ILE HB . . 2.740 2.588 2.535 2.649 . 0 0 "[ . 1]" 1
421 1 59 ILE HA 1 60 GLN H . . 2.520 2.141 2.140 2.143 . 0 0 "[ . 1]" 1
422 1 59 ILE MD 1 60 GLN H . . 5.500 5.024 3.875 5.272 . 0 0 "[ . 1]" 1
423 1 59 ILE MG 1 60 GLN H . . 4.800 2.694 2.568 2.851 . 0 0 "[ . 1]" 1
424 1 59 ILE MG 1 60 GLN HA . . 6.320 3.834 3.710 3.954 . 0 0 "[ . 1]" 1
425 1 60 GLN H 1 60 GLN HA . . 2.920 2.946 2.944 2.946 0.026 10 0 "[ . 1]" 1
426 1 60 GLN HA 1 61 ILE H . . 2.600 2.223 2.194 2.250 . 0 0 "[ . 1]" 1
427 1 60 GLN HA 1 61 ILE MG . . 6.420 3.547 3.162 3.839 . 0 0 "[ . 1]" 1
428 1 61 ILE H 1 61 ILE HA . . 2.920 2.946 2.941 2.948 0.028 1 0 "[ . 1]" 1
429 1 61 ILE HA 1 61 ILE HB . . 2.660 2.459 2.330 2.547 . 0 0 "[ . 1]" 1
430 1 61 ILE HA 1 62 SER H . . 2.700 2.401 2.370 2.421 . 0 0 "[ . 1]" 1
431 1 62 SER H 1 62 SER HA . . 2.920 2.941 2.940 2.942 0.022 4 0 "[ . 1]" 1
432 1 62 SER H 1 62 SER HB2 . . 3.650 3.656 3.645 3.664 0.014 9 0 "[ . 1]" 1
433 1 62 SER H 1 62 SER HB3 . . 3.490 3.096 3.071 3.136 . 0 0 "[ . 1]" 1
434 1 62 SER H 1 63 ASN H . . 4.200 4.339 4.296 4.350 0.150 3 0 "[ . 1]" 1
435 1 62 SER HA 1 62 SER HB2 . . 2.860 2.549 2.536 2.567 . 0 0 "[ . 1]" 1
436 1 62 SER HA 1 62 SER HB3 . . 2.530 2.379 2.363 2.389 . 0 0 "[ . 1]" 1
437 1 62 SER HA 1 63 ASN H . . 2.490 2.139 2.138 2.141 . 0 0 "[ . 1]" 1
438 1 62 SER HB2 1 63 ASN H . . 3.400 3.513 3.494 3.593 0.193 4 0 "[ . 1]" 1
439 1 63 ASN H 1 63 ASN HA . . 2.920 2.929 2.928 2.930 0.010 4 0 "[ . 1]" 1
440 1 63 ASN H 1 63 ASN HB2 . . 3.400 3.489 3.131 3.581 0.181 7 0 "[ . 1]" 1
441 1 63 ASN H 1 63 ASN HB3 . . 3.080 2.966 2.310 3.160 0.080 4 0 "[ . 1]" 1
442 1 63 ASN HB2 1 64 GLY H . . 3.750 3.615 3.544 3.874 0.124 6 0 "[ . 1]" 1
443 1 63 ASN HB3 1 64 GLY H . . 4.100 4.166 4.143 4.225 0.125 9 0 "[ . 1]" 1
444 1 64 GLY H 1 65 ILE H . . 3.300 2.628 1.899 3.233 . 0 0 "[ . 1]" 1
445 1 65 ILE H 1 65 ILE HA . . 2.810 2.779 2.761 2.798 . 0 0 "[ . 1]" 1
446 1 65 ILE H 1 65 ILE HB . . 2.880 2.591 2.573 2.609 . 0 0 "[ . 1]" 1
447 1 65 ILE HA 1 65 ILE HB . . 2.370 2.414 2.413 2.416 0.046 4 0 "[ . 1]" 1
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