NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
434432 |
2jx5   |
15547 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jx5
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 662
_Distance_constraint_stats_list.Viol_count 1197
_Distance_constraint_stats_list.Viol_total 1346.259
_Distance_constraint_stats_list.Viol_max 0.621
_Distance_constraint_stats_list.Viol_rms 0.0599
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0203
_Distance_constraint_stats_list.Viol_average_violations_only 0.1125
_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 MET 5.858 0.320 9 0 "[ . 1]"
1 2 LEU 1.415 0.118 7 0 "[ . 1]"
1 3 VAL 2.966 0.195 5 0 "[ . 1]"
1 4 ILE 5.867 0.225 7 0 "[ . 1]"
1 5 VAL 2.530 0.116 6 0 "[ . 1]"
1 6 ARG 0.652 0.098 2 0 "[ . 1]"
1 7 LEU 1.496 0.364 7 0 "[ . 1]"
1 8 GLN 3.252 0.194 3 0 "[ . 1]"
1 9 ASP 2.466 0.521 5 2 "[ + - 1]"
1 10 GLN 2.569 0.521 5 2 "[ + - 1]"
1 11 THR 0.625 0.194 2 0 "[ . 1]"
1 12 LEU 3.377 0.200 2 0 "[ . 1]"
1 13 PRO 1.836 0.184 4 0 "[ . 1]"
1 14 PHE 1.606 0.118 7 0 "[ . 1]"
1 15 GLU 3.621 0.213 4 0 "[ . 1]"
1 16 LEU 5.681 0.285 8 0 "[ . 1]"
1 17 PRO 9.745 0.285 8 0 "[ . 1]"
1 18 ALA 3.702 0.416 9 0 "[ . 1]"
1 19 GLY 1.763 0.320 9 0 "[ . 1]"
1 20 ALA 4.603 0.416 9 0 "[ . 1]"
1 21 ARG 7.443 0.394 1 0 "[ . 1]"
1 22 ALA 6.719 0.384 9 0 "[ . 1]"
1 23 SER 2.021 0.394 1 0 "[ . 1]"
1 24 GLN 0.044 0.019 7 0 "[ . 1]"
1 25 LEU 7.498 0.279 4 0 "[ . 1]"
1 26 SER 2.646 0.298 7 0 "[ . 1]"
1 27 ASN 2.691 0.298 7 0 "[ . 1]"
1 28 LEU 7.109 0.447 8 0 "[ . 1]"
1 29 LEU 1.557 0.117 9 0 "[ . 1]"
1 30 SER 0.000 0.000 . 0 "[ . 1]"
1 31 SER 0.000 0.000 . 0 "[ . 1]"
1 32 SER 0.035 0.018 5 0 "[ . 1]"
1 33 GLY 0.006 0.004 4 0 "[ . 1]"
1 34 MET 0.359 0.217 6 0 "[ . 1]"
1 35 ALA 0.015 0.015 6 0 "[ . 1]"
1 36 PHE 3.090 0.237 5 0 "[ . 1]"
1 37 SER 0.119 0.114 4 0 "[ . 1]"
1 38 LEU 2.763 0.238 4 0 "[ . 1]"
1 39 HIS 0.126 0.030 7 0 "[ . 1]"
1 40 THR 2.273 0.179 9 0 "[ . 1]"
1 41 GLN 5.119 0.211 6 0 "[ . 1]"
1 42 GLY 0.043 0.043 3 0 "[ . 1]"
1 43 ARG 0.412 0.085 6 0 "[ . 1]"
1 44 VAL 0.262 0.121 9 0 "[ . 1]"
1 45 LEU 12.632 0.398 9 0 "[ . 1]"
1 46 SER 8.574 0.535 3 2 "[ -+ . 1]"
1 47 GLU 3.187 0.365 3 0 "[ . 1]"
1 48 ALA 0.184 0.036 6 0 "[ . 1]"
1 49 ALA 11.488 0.398 9 0 "[ . 1]"
1 50 GLU 2.653 0.386 9 0 "[ . 1]"
1 51 LEU 1.860 0.223 7 0 "[ . 1]"
1 52 ASN 4.870 0.214 10 0 "[ . 1]"
1 53 ASP 0.694 0.621 10 1 "[ . +]"
1 54 LYS 0.000 0.000 . 0 "[ . 1]"
1 55 MET 3.225 0.359 6 0 "[ . 1]"
1 56 VAL 1.750 0.195 4 0 "[ . 1]"
1 57 ILE 4.227 0.314 10 0 "[ . 1]"
1 58 ASP 0.313 0.101 8 0 "[ . 1]"
1 59 ALA 1.564 0.152 6 0 "[ . 1]"
1 60 PHE 3.607 0.204 5 0 "[ . 1]"
1 61 VAL 8.520 0.297 4 0 "[ . 1]"
1 62 PRO 3.614 0.171 5 0 "[ . 1]"
1 63 ALA 2.773 0.339 9 0 "[ . 1]"
1 64 ASP 0.234 0.103 9 0 "[ . 1]"
1 65 GLY 0.413 0.339 9 0 "[ . 1]"
1 66 ALA 1.611 0.440 1 0 "[ . 1]"
1 67 GLY 1.081 0.440 1 0 "[ . 1]"
1 68 LEU 4.472 0.150 8 0 "[ . 1]"
1 69 GLU 0.132 0.016 3 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 1 MET H1 1 16 LEU H . . 4.010 3.590 3.351 3.833 . 0 0 "[ . 1]" 1
2 1 7 LEU H 1 10 GLN H . . 5.300 3.388 3.214 3.820 . 0 0 "[ . 1]" 1
3 1 9 ASP H 1 10 GLN H . . 3.370 2.612 2.368 2.910 . 0 0 "[ . 1]" 1
4 1 5 VAL H 1 12 LEU H . . 5.500 4.029 3.763 4.211 . 0 0 "[ . 1]" 1
5 1 3 VAL H 1 14 PHE H . . 5.270 2.751 2.503 2.940 . 0 0 "[ . 1]" 1
6 1 22 ALA H 1 23 SER H . . 4.350 2.810 2.736 2.925 . 0 0 "[ . 1]" 1
7 1 23 SER H 1 24 GLN H . . 4.310 2.893 2.855 2.978 . 0 0 "[ . 1]" 1
8 1 24 GLN H 1 25 LEU H . . 3.820 2.888 2.788 2.993 . 0 0 "[ . 1]" 1
9 1 24 GLN H 1 26 SER H . . 5.500 4.296 3.979 4.516 . 0 0 "[ . 1]" 1
10 1 25 LEU H 1 26 SER H . . 3.690 2.780 2.622 2.907 . 0 0 "[ . 1]" 1
11 1 26 SER H 1 27 ASN H . . 4.220 2.830 2.772 2.921 . 0 0 "[ . 1]" 1
12 1 27 ASN H 1 28 LEU H . . 3.780 2.645 2.570 2.703 . 0 0 "[ . 1]" 1
13 1 28 LEU H 1 29 LEU H . . 3.780 2.876 2.802 2.906 . 0 0 "[ . 1]" 1
14 1 29 LEU H 1 30 SER H . . 3.330 2.593 2.468 2.734 . 0 0 "[ . 1]" 1
15 1 19 GLY H 1 20 ALA H . . 3.730 2.628 2.329 2.815 . 0 0 "[ . 1]" 1
16 1 20 ALA H 1 21 ARG H . . 5.500 4.631 4.577 4.648 . 0 0 "[ . 1]" 1
17 1 37 SER H 1 60 PHE H . . 4.440 4.010 3.869 4.239 . 0 0 "[ . 1]" 1
18 1 1 MET H1 1 1 MET HA . . 3.460 2.939 2.920 2.947 . 0 0 "[ . 1]" 1
19 1 1 MET HA 1 2 LEU H . . 3.100 2.226 2.142 2.495 . 0 0 "[ . 1]" 1
20 1 2 LEU HA 1 3 VAL H . . 3.000 2.269 2.170 2.396 . 0 0 "[ . 1]" 1
21 1 5 VAL HA 1 6 ARG H . . 3.060 2.145 2.141 2.157 . 0 0 "[ . 1]" 1
22 1 6 ARG HA 1 7 LEU H . . 2.900 2.147 2.140 2.172 . 0 0 "[ . 1]" 1
23 1 9 ASP HA 1 10 GLN H . . 3.050 2.944 2.762 3.571 0.521 5 2 "[ + - 1]" 1
24 1 9 ASP H 1 9 ASP QB . . 3.690 2.658 2.148 3.045 . 0 0 "[ . 1]" 1
25 1 9 ASP QB 1 10 GLN H . . 4.270 3.564 2.113 4.055 . 0 0 "[ . 1]" 1
26 1 10 GLN HA 1 11 THR H . . 2.880 2.422 2.139 2.525 . 0 0 "[ . 1]" 1
27 1 11 THR HA 1 12 LEU H . . 2.990 2.183 2.142 2.284 . 0 0 "[ . 1]" 1
28 1 8 GLN H 1 9 ASP H . . 4.640 3.246 3.168 3.316 . 0 0 "[ . 1]" 1
29 1 14 PHE HA 1 15 GLU H . . 2.780 2.176 2.140 2.249 . 0 0 "[ . 1]" 1
30 1 14 PHE H 1 14 PHE QD . . 4.060 3.701 3.545 3.950 . 0 0 "[ . 1]" 1
31 1 14 PHE QD 1 15 GLU H . . 4.500 3.520 3.180 4.054 . 0 0 "[ . 1]" 1
32 1 15 GLU HA 1 16 LEU H . . 3.040 2.141 2.139 2.146 . 0 0 "[ . 1]" 1
33 1 60 PHE H 1 60 PHE QD . . 4.330 3.557 3.508 3.632 . 0 0 "[ . 1]" 1
34 1 60 PHE H 1 60 PHE QE . . 5.500 5.580 5.544 5.643 0.143 5 0 "[ . 1]" 1
35 1 60 PHE QD 1 61 VAL H . . 4.860 3.011 2.987 3.037 . 0 0 "[ . 1]" 1
36 1 60 PHE QE 1 61 VAL H . . 5.460 4.616 4.602 4.639 . 0 0 "[ . 1]" 1
37 1 65 GLY QA 1 66 ALA H . . 2.960 2.365 2.115 2.846 . 0 0 "[ . 1]" 1
38 1 66 ALA H 1 66 ALA MB . . 2.680 2.706 2.542 2.923 0.243 1 0 "[ . 1]" 1
39 1 65 GLY H 1 65 GLY QA . . 2.640 2.347 2.207 2.480 . 0 0 "[ . 1]" 1
40 1 67 GLY H 1 67 GLY QA . . 2.760 2.403 2.244 2.502 . 0 0 "[ . 1]" 1
41 1 67 GLY QA 1 68 LEU H . . 2.720 2.435 2.113 2.621 . 0 0 "[ . 1]" 1
42 1 61 VAL H 1 61 VAL MG2 . . 3.490 2.224 2.190 2.248 . 0 0 "[ . 1]" 1
43 1 54 LYS H 1 55 MET H . . 3.670 2.807 2.671 3.093 . 0 0 "[ . 1]" 1
44 1 49 ALA H 1 49 ALA MB . . 2.540 2.093 2.058 2.126 . 0 0 "[ . 1]" 1
45 1 49 ALA MB 1 50 GLU H . . 3.170 3.201 2.871 3.319 0.149 4 0 "[ . 1]" 1
46 1 48 ALA H 1 48 ALA MB . . 2.780 2.304 2.255 2.451 . 0 0 "[ . 1]" 1
47 1 40 THR H 1 40 THR MG . . 3.830 2.257 1.959 2.504 . 0 0 "[ . 1]" 1
48 1 36 PHE H 1 36 PHE QD . . 4.190 2.974 2.897 3.022 . 0 0 "[ . 1]" 1
49 1 36 PHE H 1 36 PHE QE . . 5.340 3.965 3.923 4.008 . 0 0 "[ . 1]" 1
50 1 36 PHE QD 1 37 SER H . . 4.860 3.822 3.493 4.032 . 0 0 "[ . 1]" 1
51 1 35 ALA H 1 35 ALA MB . . 3.060 2.582 2.215 2.847 . 0 0 "[ . 1]" 1
52 1 35 ALA MB 1 36 PHE H . . 3.640 3.253 2.117 3.635 . 0 0 "[ . 1]" 1
53 1 5 VAL H 1 5 VAL MG2 . . 3.980 2.448 2.270 2.647 . 0 0 "[ . 1]" 1
54 1 4 ILE MG 1 5 VAL H . . 3.810 3.227 3.098 3.335 . 0 0 "[ . 1]" 1
55 1 6 ARG H 1 59 ALA MB . . 3.520 3.486 3.276 3.587 0.067 10 0 "[ . 1]" 1
56 1 5 VAL MG1 1 6 ARG H . . 3.710 2.603 2.297 2.822 . 0 0 "[ . 1]" 1
57 1 7 LEU H 1 7 LEU HG . . 4.140 4.182 4.039 4.504 0.364 7 0 "[ . 1]" 1
58 1 7 LEU H 1 7 LEU QD . . 3.720 2.823 2.080 3.687 . 0 0 "[ . 1]" 1
59 1 60 PHE HA 1 61 VAL H . . 3.090 2.143 2.140 2.146 . 0 0 "[ . 1]" 1
60 1 59 ALA HA 1 60 PHE H . . 3.170 2.149 2.142 2.154 . 0 0 "[ . 1]" 1
61 1 7 LEU QD 1 8 GLN H . . 4.300 2.835 1.902 3.632 . 0 0 "[ . 1]" 1
62 1 57 ILE HA 1 58 ASP H . . 3.230 2.205 2.146 2.276 . 0 0 "[ . 1]" 1
63 1 56 VAL HA 1 57 ILE H . . 3.280 2.182 2.141 2.214 . 0 0 "[ . 1]" 1
64 1 69 GLU H 1 69 GLU HA . . 3.130 2.860 2.760 2.947 . 0 0 "[ . 1]" 1
65 1 69 GLU H 1 69 GLU QB . . 2.720 2.542 2.369 2.710 . 0 0 "[ . 1]" 1
66 1 69 GLU H 1 69 GLU HG3 . . 3.820 3.062 1.947 3.806 . 0 0 "[ . 1]" 1
67 1 69 GLU H 1 69 GLU HG2 . . 3.680 2.760 2.067 3.650 . 0 0 "[ . 1]" 1
68 1 68 LEU H 1 68 LEU HA . . 3.080 2.818 2.810 2.821 . 0 0 "[ . 1]" 1
69 1 68 LEU H 1 68 LEU QD . . 3.390 3.492 3.489 3.495 0.105 3 0 "[ . 1]" 1
70 1 68 LEU H 1 68 LEU HB3 . . 3.130 3.278 3.268 3.280 0.150 8 0 "[ . 1]" 1
71 1 68 LEU HB3 1 69 GLU H . . 3.280 2.197 2.193 2.209 . 0 0 "[ . 1]" 1
72 1 68 LEU HB2 1 69 GLU H . . 3.390 2.741 2.732 2.776 . 0 0 "[ . 1]" 1
73 1 68 LEU QD 1 69 GLU H . . 3.520 3.532 3.529 3.536 0.016 3 0 "[ . 1]" 1
74 1 67 GLY QA 1 69 GLU H . . 4.300 4.238 4.177 4.312 0.012 3 0 "[ . 1]" 1
75 1 66 ALA HA 1 67 GLY H . . 3.100 2.606 2.145 3.540 0.440 1 0 "[ . 1]" 1
76 1 64 ASP H 1 64 ASP HA . . 2.870 2.775 2.281 2.869 . 0 0 "[ . 1]" 1
77 1 64 ASP H 1 64 ASP QB . . 2.850 2.547 2.391 2.850 0.000 9 0 "[ . 1]" 1
78 1 64 ASP HA 1 65 GLY H . . 2.680 2.215 2.143 2.755 0.075 9 0 "[ . 1]" 1
79 1 64 ASP QB 1 65 GLY H . . 3.580 3.169 2.350 3.520 . 0 0 "[ . 1]" 1
80 1 63 ALA H 1 63 ALA MB . . 2.590 2.247 2.048 2.569 . 0 0 "[ . 1]" 1
81 1 63 ALA MB 1 64 ASP H . . 2.990 2.401 2.066 2.686 . 0 0 "[ . 1]" 1
82 1 63 ALA HA 1 64 ASP H . . 2.620 2.449 2.282 2.673 0.053 9 0 "[ . 1]" 1
83 1 62 PRO HA 1 63 ALA H . . 2.560 2.182 2.177 2.185 . 0 0 "[ . 1]" 1
84 1 62 PRO HB2 1 63 ALA H . . 3.340 3.326 3.308 3.351 0.011 5 0 "[ . 1]" 1
85 1 48 ALA H 1 49 ALA H . . 3.240 2.277 2.219 2.389 . 0 0 "[ . 1]" 1
86 1 67 GLY H 1 68 LEU H . . 3.800 2.926 2.113 3.804 0.004 3 0 "[ . 1]" 1
87 1 68 LEU H 1 69 GLU H . . 3.540 2.984 2.980 2.988 . 0 0 "[ . 1]" 1
88 1 60 PHE HB2 1 61 VAL H . . 4.100 3.832 3.777 3.894 . 0 0 "[ . 1]" 1
89 1 60 PHE H 1 60 PHE HB2 . . 4.140 3.497 3.435 3.652 . 0 0 "[ . 1]" 1
90 1 5 VAL MG2 1 57 ILE H . . 3.670 3.757 3.717 3.786 0.116 6 0 "[ . 1]" 1
91 1 56 VAL MG1 1 57 ILE H . . 3.400 3.058 2.594 3.357 . 0 0 "[ . 1]" 1
92 1 57 ILE H 1 57 ILE QG . . 4.470 2.469 2.139 3.159 . 0 0 "[ . 1]" 1
93 1 57 ILE H 1 57 ILE HB . . 3.700 2.664 2.482 2.785 . 0 0 "[ . 1]" 1
94 1 49 ALA HA 1 50 GLU H . . 2.700 2.153 2.142 2.230 . 0 0 "[ . 1]" 1
95 1 48 ALA HA 1 49 ALA H . . 3.610 3.182 3.073 3.254 . 0 0 "[ . 1]" 1
96 1 40 THR HA 1 41 GLN H . . 3.530 2.219 2.148 2.350 . 0 0 "[ . 1]" 1
97 1 40 THR HB 1 41 GLN H . . 4.280 3.421 3.054 3.895 . 0 0 "[ . 1]" 1
98 1 37 SER HA 1 38 LEU H . . 3.450 2.199 2.139 2.280 . 0 0 "[ . 1]" 1
99 1 37 SER H 1 37 SER HB2 . . 3.680 2.628 2.091 3.180 . 0 0 "[ . 1]" 1
100 1 37 SER H 1 37 SER HB3 . . 4.120 2.744 2.121 3.427 . 0 0 "[ . 1]" 1
101 1 37 SER HB2 1 38 LEU H . . 4.440 4.056 3.586 4.554 0.114 4 0 "[ . 1]" 1
102 1 37 SER HB3 1 38 LEU H . . 4.980 3.824 3.007 4.527 . 0 0 "[ . 1]" 1
103 1 36 PHE HA 1 37 SER H . . 3.270 2.552 2.544 2.557 . 0 0 "[ . 1]" 1
104 1 36 PHE H 1 36 PHE HB2 . . 3.840 3.577 3.489 3.649 . 0 0 "[ . 1]" 1
105 1 36 PHE H 1 36 PHE HB3 . . 3.750 3.481 3.295 3.557 . 0 0 "[ . 1]" 1
106 1 36 PHE HB2 1 37 SER H . . 3.870 2.185 2.130 2.247 . 0 0 "[ . 1]" 1
107 1 36 PHE HB3 1 37 SER H . . 4.240 3.227 3.095 3.398 . 0 0 "[ . 1]" 1
108 1 34 MET HA 1 35 ALA H . . 2.710 2.429 2.146 2.725 0.015 6 0 "[ . 1]" 1
109 1 35 ALA HA 1 36 PHE H . . 2.820 2.246 2.142 2.713 . 0 0 "[ . 1]" 1
110 1 47 GLU H 1 47 GLU QG . . 3.540 2.206 2.010 2.411 . 0 0 "[ . 1]" 1
111 1 47 GLU H 1 47 GLU QB . . 3.060 2.488 2.424 2.595 . 0 0 "[ . 1]" 1
112 1 47 GLU QG 1 48 ALA H . . 4.250 4.148 3.996 4.245 . 0 0 "[ . 1]" 1
113 1 47 GLU QB 1 48 ALA H . . 3.710 2.916 2.857 3.037 . 0 0 "[ . 1]" 1
114 1 34 MET H 1 34 MET QG . . 3.800 3.103 2.333 3.732 . 0 0 "[ . 1]" 1
115 1 34 MET H 1 34 MET HB2 . . 3.480 2.506 2.079 3.602 0.122 6 0 "[ . 1]" 1
116 1 34 MET H 1 34 MET HB3 . . 3.750 3.578 3.336 3.967 0.217 6 0 "[ . 1]" 1
117 1 34 MET QG 1 35 ALA H . . 5.210 3.611 2.901 4.225 . 0 0 "[ . 1]" 1
118 1 34 MET HB2 1 35 ALA H . . 5.020 3.800 2.841 4.550 . 0 0 "[ . 1]" 1
119 1 34 MET HB3 1 35 ALA H . . 4.350 2.645 1.947 3.963 . 0 0 "[ . 1]" 1
120 1 1 MET H1 1 1 MET ME . . 4.130 4.172 3.943 4.304 0.174 4 0 "[ . 1]" 1
121 1 1 MET H1 1 1 MET QB . . 4.420 2.717 2.434 3.036 . 0 0 "[ . 1]" 1
122 1 1 MET H1 1 1 MET HG3 . . 3.930 3.557 2.421 4.103 0.173 5 0 "[ . 1]" 1
123 1 1 MET H1 1 1 MET HG2 . . 3.820 3.116 2.510 3.924 0.104 4 0 "[ . 1]" 1
124 1 2 LEU H 1 2 LEU QD . . 4.000 3.398 2.862 3.604 . 0 0 "[ . 1]" 1
125 1 2 LEU H 1 2 LEU HB3 . . 3.820 2.995 2.829 3.432 . 0 0 "[ . 1]" 1
126 1 2 LEU H 1 2 LEU HB2 . . 3.590 2.365 2.185 2.575 . 0 0 "[ . 1]" 1
127 1 5 VAL H 1 5 VAL HB . . 3.930 2.484 2.458 2.518 . 0 0 "[ . 1]" 1
128 1 6 ARG H 1 6 ARG HB3 . . 3.640 3.523 3.046 3.738 0.098 2 0 "[ . 1]" 1
129 1 6 ARG H 1 6 ARG QG . . 4.110 3.045 2.378 3.952 . 0 0 "[ . 1]" 1
130 1 10 GLN H 1 10 GLN QG . . 3.400 3.233 2.520 3.439 0.039 7 0 "[ . 1]" 1
131 1 10 GLN H 1 10 GLN QB . . 3.130 2.872 2.784 3.208 0.078 5 0 "[ . 1]" 1
132 1 10 GLN QG 1 11 THR H . . 4.100 3.842 3.571 4.256 0.156 8 0 "[ . 1]" 1
133 1 10 GLN QB 1 11 THR H . . 3.330 2.505 2.205 3.524 0.194 2 0 "[ . 1]" 1
134 1 11 THR H 1 11 THR HB . . 3.830 2.770 2.591 2.938 . 0 0 "[ . 1]" 1
135 1 11 THR HB 1 12 LEU H . . 5.500 4.002 3.547 4.262 . 0 0 "[ . 1]" 1
136 1 12 LEU H 1 12 LEU QD . . 3.750 3.535 2.726 3.734 . 0 0 "[ . 1]" 1
137 1 4 ILE MD 1 12 LEU H . . 4.280 4.427 4.391 4.463 0.183 8 0 "[ . 1]" 1
138 1 14 PHE H 1 14 PHE QB . . 3.630 2.615 2.486 2.739 . 0 0 "[ . 1]" 1
139 1 14 PHE QB 1 15 GLU H . . 3.630 3.218 2.881 3.522 . 0 0 "[ . 1]" 1
140 1 15 GLU H 1 15 GLU HB3 . . 3.110 2.392 2.367 2.418 . 0 0 "[ . 1]" 1
141 1 15 GLU H 1 15 GLU HB2 . . 3.260 2.840 2.731 2.975 . 0 0 "[ . 1]" 1
142 1 15 GLU H 1 15 GLU HG3 . . 5.430 4.522 4.486 4.569 . 0 0 "[ . 1]" 1
143 1 15 GLU H 1 15 GLU HG2 . . 5.080 4.340 4.298 4.367 . 0 0 "[ . 1]" 1
144 1 15 GLU HG2 1 16 LEU H . . 4.910 3.793 3.614 3.992 . 0 0 "[ . 1]" 1
145 1 15 GLU HG3 1 16 LEU H . . 4.770 3.120 3.009 3.311 . 0 0 "[ . 1]" 1
146 1 15 GLU HB2 1 16 LEU H . . 4.170 4.285 4.245 4.323 0.153 7 0 "[ . 1]" 1
147 1 15 GLU HB3 1 16 LEU H . . 4.240 4.376 4.330 4.427 0.187 7 0 "[ . 1]" 1
148 1 16 LEU H 1 16 LEU QD . . 4.210 2.770 2.709 2.791 . 0 0 "[ . 1]" 1
149 1 20 ALA H 1 20 ALA MB . . 2.760 2.153 2.032 2.232 . 0 0 "[ . 1]" 1
150 1 20 ALA HA 1 21 ARG H . . 2.890 2.369 2.170 2.535 . 0 0 "[ . 1]" 1
151 1 20 ALA MB 1 21 ARG H . . 3.330 2.528 2.107 3.002 . 0 0 "[ . 1]" 1
152 1 21 ARG HA 1 22 ALA H . . 3.400 2.551 2.495 2.600 . 0 0 "[ . 1]" 1
153 1 21 ARG H 1 21 ARG QD . . 5.480 4.254 4.010 4.555 . 0 0 "[ . 1]" 1
154 1 21 ARG H 1 21 ARG HB3 . . 3.370 3.453 3.259 3.543 0.173 7 0 "[ . 1]" 1
155 1 21 ARG H 1 21 ARG QG . . 4.010 3.043 2.008 4.048 0.038 9 0 "[ . 1]" 1
156 1 21 ARG HB3 1 22 ALA H . . 3.690 2.884 2.167 3.472 . 0 0 "[ . 1]" 1
157 1 21 ARG QG 1 22 ALA H . . 4.020 3.206 2.695 3.718 . 0 0 "[ . 1]" 1
158 1 21 ARG QD 1 22 ALA H . . 5.130 4.303 4.092 4.521 . 0 0 "[ . 1]" 1
159 1 22 ALA H 1 22 ALA MB . . 2.860 2.141 2.039 2.236 . 0 0 "[ . 1]" 1
160 1 22 ALA MB 1 23 SER H . . 3.560 2.675 2.367 2.940 . 0 0 "[ . 1]" 1
161 1 23 SER H 1 23 SER QB . . 3.090 2.172 2.079 2.264 . 0 0 "[ . 1]" 1
162 1 23 SER QB 1 24 GLN H . . 4.240 2.465 2.144 2.641 . 0 0 "[ . 1]" 1
163 1 24 GLN HA 1 25 LEU H . . 3.930 3.559 3.542 3.570 . 0 0 "[ . 1]" 1
164 1 24 GLN H 1 24 GLN HB3 . . 3.300 3.193 2.907 3.315 0.015 4 0 "[ . 1]" 1
165 1 24 GLN HB3 1 25 LEU H . . 4.080 2.564 2.225 2.883 . 0 0 "[ . 1]" 1
166 1 24 GLN HB2 1 25 LEU H . . 3.890 3.158 3.021 3.472 . 0 0 "[ . 1]" 1
167 1 26 SER H 1 26 SER HA . . 2.960 2.765 2.754 2.790 . 0 0 "[ . 1]" 1
168 1 25 LEU H 1 25 LEU HB2 . . 3.880 2.351 2.307 2.391 . 0 0 "[ . 1]" 1
169 1 25 LEU H 1 25 LEU HB3 . . 3.740 2.670 2.621 2.718 . 0 0 "[ . 1]" 1
170 1 25 LEU H 1 25 LEU MD1 . . 5.450 3.918 3.867 3.962 . 0 0 "[ . 1]" 1
171 1 25 LEU H 1 25 LEU MD2 . . 3.950 4.200 4.156 4.229 0.279 4 0 "[ . 1]" 1
172 1 25 LEU HB2 1 26 SER H . . 4.400 3.698 3.584 3.876 . 0 0 "[ . 1]" 1
173 1 25 LEU HB3 1 26 SER H . . 4.420 2.439 2.243 2.729 . 0 0 "[ . 1]" 1
174 1 25 LEU MD2 1 26 SER H . . 4.760 4.390 4.203 4.680 . 0 0 "[ . 1]" 1
175 1 23 SER HA 1 26 SER H . . 4.350 3.688 3.512 3.853 . 0 0 "[ . 1]" 1
176 1 26 SER HA 1 27 ASN H . . 3.270 3.534 3.502 3.568 0.298 7 0 "[ . 1]" 1
177 1 27 ASN H 1 27 ASN QB . . 2.980 2.250 2.198 2.312 . 0 0 "[ . 1]" 1
178 1 27 ASN QB 1 28 LEU H . . 3.530 2.537 2.326 2.818 . 0 0 "[ . 1]" 1
179 1 27 ASN HA 1 28 LEU H . . 4.560 3.538 3.505 3.562 . 0 0 "[ . 1]" 1
180 1 28 LEU HA 1 29 LEU H . . 3.890 3.562 3.556 3.570 . 0 0 "[ . 1]" 1
181 1 28 LEU H 1 28 LEU QD . . 3.310 2.649 1.930 3.363 0.053 9 0 "[ . 1]" 1
182 1 28 LEU H 1 28 LEU HG . . 3.480 3.717 3.489 3.927 0.447 8 0 "[ . 1]" 1
183 1 28 LEU H 1 28 LEU QB . . 2.890 2.149 2.037 2.272 . 0 0 "[ . 1]" 1
184 1 29 LEU H 1 29 LEU MD2 . . 4.220 4.173 4.122 4.247 0.027 7 0 "[ . 1]" 1
185 1 29 LEU H 1 29 LEU MD1 . . 4.230 2.830 2.709 2.926 . 0 0 "[ . 1]" 1
186 1 29 LEU H 1 29 LEU HG . . 3.450 2.942 2.826 3.114 . 0 0 "[ . 1]" 1
187 1 29 LEU H 1 29 LEU QB . . 2.960 2.269 2.209 2.324 . 0 0 "[ . 1]" 1
188 1 29 LEU QB 1 30 SER H . . 3.520 2.600 2.495 2.718 . 0 0 "[ . 1]" 1
189 1 29 LEU MD2 1 30 SER H . . 5.150 4.871 4.770 4.961 . 0 0 "[ . 1]" 1
190 1 29 LEU MD1 1 30 SER H . . 5.090 4.195 4.124 4.289 . 0 0 "[ . 1]" 1
191 1 30 SER H 1 30 SER QB . . 2.890 2.227 2.114 2.421 . 0 0 "[ . 1]" 1
192 1 30 SER QB 1 31 SER H . . 4.090 2.802 2.546 2.999 . 0 0 "[ . 1]" 1
193 1 33 GLY HA3 1 34 MET H . . 3.940 2.721 2.138 3.566 . 0 0 "[ . 1]" 1
194 1 33 GLY HA2 1 34 MET H . . 3.910 3.343 2.505 3.565 . 0 0 "[ . 1]" 1
195 1 3 VAL HA 1 55 MET H . . 4.000 2.807 2.508 3.288 . 0 0 "[ . 1]" 1
196 1 5 VAL HA 1 57 ILE H . . 4.590 3.062 2.885 3.245 . 0 0 "[ . 1]" 1
197 1 7 LEU HA 1 8 GLN H . . 3.290 2.382 2.194 2.440 . 0 0 "[ . 1]" 1
198 1 6 ARG H 1 58 ASP HA . . 3.690 2.913 2.611 3.339 . 0 0 "[ . 1]" 1
199 1 33 GLY H 1 34 MET H . . 4.190 3.156 2.541 4.194 0.004 4 0 "[ . 1]" 1
200 1 44 VAL MG1 1 45 LEU H . . 3.330 2.275 1.928 3.451 0.121 9 0 "[ . 1]" 1
201 1 44 VAL HA 1 45 LEU H . . 3.090 2.247 2.179 2.351 . 0 0 "[ . 1]" 1
202 1 40 THR HB 1 58 ASP H . . 3.860 3.725 3.070 3.961 0.101 8 0 "[ . 1]" 1
203 1 37 SER H 1 61 VAL HA . . 4.240 3.204 3.014 3.351 . 0 0 "[ . 1]" 1
204 1 40 THR HA 1 58 ASP H . . 5.500 2.593 2.157 3.108 . 0 0 "[ . 1]" 1
205 1 59 ALA H 1 59 ALA MB . . 3.460 2.163 2.111 2.244 . 0 0 "[ . 1]" 1
206 1 58 ASP QB 1 59 ALA H . . 4.350 3.744 3.458 3.861 . 0 0 "[ . 1]" 1
207 1 58 ASP H 1 58 ASP QB . . 3.610 2.340 2.184 2.718 . 0 0 "[ . 1]" 1
208 1 59 ALA MB 1 60 PHE H . . 3.800 3.337 3.136 3.386 . 0 0 "[ . 1]" 1
209 1 58 ASP HA 1 59 ALA H . . 3.310 2.149 2.140 2.172 . 0 0 "[ . 1]" 1
210 1 61 VAL H 1 61 VAL HB . . 3.540 3.704 3.695 3.714 0.174 3 0 "[ . 1]" 1
211 1 55 MET H 1 55 MET QB . . 2.990 2.477 2.206 2.729 . 0 0 "[ . 1]" 1
212 1 55 MET H 1 55 MET HG3 . . 3.190 3.062 1.947 3.549 0.359 6 0 "[ . 1]" 1
213 1 55 MET HA 1 56 VAL H . . 2.990 2.570 2.429 2.759 . 0 0 "[ . 1]" 1
214 1 56 VAL H 1 56 VAL MG2 . . 3.280 2.996 2.935 3.075 . 0 0 "[ . 1]" 1
215 1 56 VAL H 1 56 VAL MG1 . . 3.850 3.906 3.896 3.935 0.085 7 0 "[ . 1]" 1
216 1 56 VAL H 1 56 VAL HB . . 3.520 2.818 2.792 2.858 . 0 0 "[ . 1]" 1
217 1 40 THR MG 1 56 VAL H . . 4.760 4.811 4.672 4.939 0.179 9 0 "[ . 1]" 1
218 1 51 LEU MD1 1 52 ASN H . . 3.600 3.642 3.422 3.788 0.188 2 0 "[ . 1]" 1
219 1 52 ASN H 1 55 MET QB . . 3.770 3.375 2.489 3.984 0.214 10 0 "[ . 1]" 1
220 1 52 ASN H 1 55 MET HG3 . . 4.710 3.301 1.924 4.915 0.205 1 0 "[ . 1]" 1
221 1 53 ASP H 1 53 ASP HB2 . . 2.920 2.724 2.262 3.541 0.621 10 1 "[ . +]" 1
222 1 53 ASP H 1 53 ASP HB3 . . 2.840 2.589 2.299 2.860 0.020 6 0 "[ . 1]" 1
223 1 52 ASN HA 1 53 ASP H . . 3.120 2.677 2.338 2.922 . 0 0 "[ . 1]" 1
224 1 38 LEU HA 1 39 HIS H . . 3.590 2.169 2.139 2.196 . 0 0 "[ . 1]" 1
225 1 39 HIS HA 1 40 THR H . . 3.570 2.300 2.208 2.406 . 0 0 "[ . 1]" 1
226 1 39 HIS H 1 39 HIS QB . . 3.910 3.046 2.927 3.168 . 0 0 "[ . 1]" 1
227 1 39 HIS QB 1 40 THR H . . 3.730 2.669 2.394 2.928 . 0 0 "[ . 1]" 1
228 1 42 GLY H 1 43 ARG H . . 3.470 2.531 2.411 2.763 . 0 0 "[ . 1]" 1
229 1 41 GLN H 1 42 GLY H . . 4.630 2.735 2.675 2.771 . 0 0 "[ . 1]" 1
230 1 41 GLN HA 1 42 GLY H . . 3.420 2.961 2.918 3.044 . 0 0 "[ . 1]" 1
231 1 47 GLU H 1 48 ALA H . . 3.890 2.613 2.271 2.708 . 0 0 "[ . 1]" 1
232 1 49 ALA H 1 50 GLU H . . 4.620 4.507 4.443 4.625 0.005 6 0 "[ . 1]" 1
233 1 46 SER HA 1 47 GLU H . . 2.890 2.377 2.283 2.705 . 0 0 "[ . 1]" 1
234 1 22 ALA MB 1 25 LEU H . . 4.760 4.860 4.794 4.977 0.217 6 0 "[ . 1]" 1
235 1 40 THR MG 1 41 GLN H . . 5.500 4.087 3.576 4.312 . 0 0 "[ . 1]" 1
236 1 3 VAL QG 1 4 ILE H . . 3.310 2.772 2.340 3.380 0.070 7 0 "[ . 1]" 1
237 1 4 ILE H 1 4 ILE MD . . 3.930 3.896 3.784 3.991 0.061 8 0 "[ . 1]" 1
238 1 3 VAL QG 1 55 MET H . . 3.530 3.423 3.125 3.586 0.056 9 0 "[ . 1]" 1
239 1 57 ILE MG 1 58 ASP H . . 3.410 2.233 1.941 2.687 . 0 0 "[ . 1]" 1
240 1 36 PHE H 1 61 VAL QG . . 5.150 4.458 4.345 4.512 . 0 0 "[ . 1]" 1
241 1 37 SER H 1 61 VAL QG . . 4.270 4.197 4.116 4.253 . 0 0 "[ . 1]" 1
242 1 5 VAL H 1 14 PHE QD . . 4.730 2.714 2.387 3.093 . 0 0 "[ . 1]" 1
243 1 5 VAL H 1 14 PHE QE . . 5.340 4.423 3.920 4.796 . 0 0 "[ . 1]" 1
244 1 60 PHE QD 1 63 ALA H . . 5.500 5.582 5.574 5.601 0.101 5 0 "[ . 1]" 1
245 1 13 PRO HA 1 14 PHE H . . 3.090 2.339 2.261 2.357 . 0 0 "[ . 1]" 1
246 1 3 VAL H 1 3 VAL HB . . 3.880 3.071 2.852 3.519 . 0 0 "[ . 1]" 1
247 1 3 VAL HB 1 4 ILE H . . 3.990 4.071 3.849 4.185 0.195 5 0 "[ . 1]" 1
248 1 4 ILE H 1 4 ILE HB . . 3.400 2.374 2.350 2.419 . 0 0 "[ . 1]" 1
249 1 4 ILE H 1 4 ILE HG13 . . 3.720 3.813 3.741 3.870 0.150 8 0 "[ . 1]" 1
250 1 4 ILE H 1 4 ILE HG12 . . 4.040 2.691 2.575 2.811 . 0 0 "[ . 1]" 1
251 1 1 MET QB 1 19 GLY H . . 3.270 3.385 3.136 3.590 0.320 9 0 "[ . 1]" 1
252 1 1 MET QB 1 20 ALA H . . 3.050 3.177 3.129 3.240 0.190 3 0 "[ . 1]" 1
253 1 18 ALA MB 1 19 GLY H . . 3.200 3.107 2.952 3.268 0.068 9 0 "[ . 1]" 1
254 1 18 ALA H 1 18 ALA MB . . 2.950 2.068 2.030 2.227 . 0 0 "[ . 1]" 1
255 1 18 ALA MB 1 20 ALA H . . 4.130 4.383 4.316 4.546 0.416 9 0 "[ . 1]" 1
256 1 50 GLU H 1 50 GLU QG . . 3.450 3.417 1.998 3.633 0.183 2 0 "[ . 1]" 1
257 1 19 GLY HA2 1 20 ALA H . . 3.670 3.090 2.965 3.229 . 0 0 "[ . 1]" 1
258 1 19 GLY H 1 19 GLY HA2 . . 3.060 2.310 2.297 2.350 . 0 0 "[ . 1]" 1
259 1 18 ALA HA 1 19 GLY H . . 2.620 2.171 2.146 2.209 . 0 0 "[ . 1]" 1
260 1 19 GLY HA3 1 20 ALA H . . 3.420 3.418 3.323 3.490 0.070 3 0 "[ . 1]" 1
261 1 21 ARG HA 1 51 LEU H . . 3.660 3.179 2.369 3.883 0.223 7 0 "[ . 1]" 1
262 1 51 LEU H 1 52 ASN H . . 4.830 3.902 2.986 4.537 . 0 0 "[ . 1]" 1
263 1 17 PRO HB2 1 18 ALA H . . 3.590 2.460 2.416 2.568 . 0 0 "[ . 1]" 1
264 1 17 PRO HA 1 18 ALA H . . 2.900 2.464 2.420 2.482 . 0 0 "[ . 1]" 1
265 1 8 GLN HA 1 9 ASP H . . 3.980 3.567 3.561 3.570 . 0 0 "[ . 1]" 1
266 1 8 GLN H 1 8 GLN HB3 . . 4.360 3.169 3.079 3.645 . 0 0 "[ . 1]" 1
267 1 8 GLN H 1 8 GLN QG . . 4.240 3.664 2.221 4.035 . 0 0 "[ . 1]" 1
268 1 8 GLN HB3 1 9 ASP H . . 3.030 2.338 2.106 3.154 0.124 9 0 "[ . 1]" 1
269 1 8 GLN HB2 1 9 ASP H . . 3.360 3.282 2.209 3.438 0.078 3 0 "[ . 1]" 1
270 1 8 GLN QG 1 9 ASP H . . 3.820 3.913 3.856 3.994 0.174 1 0 "[ . 1]" 1
271 1 36 PHE H 1 37 SER H . . 5.500 4.443 4.431 4.460 . 0 0 "[ . 1]" 1
272 1 2 LEU QD 1 14 PHE H . . 3.250 3.326 3.282 3.368 0.118 7 0 "[ . 1]" 1
273 1 4 ILE MD 1 14 PHE H . . 3.980 3.865 3.753 4.005 0.025 10 0 "[ . 1]" 1
274 1 16 LEU H 1 17 PRO HD2 . . 4.490 4.769 4.763 4.775 0.285 8 0 "[ . 1]" 1
275 1 51 LEU H 1 51 LEU MD1 . . 3.490 2.834 1.982 3.621 0.131 9 0 "[ . 1]" 1
276 1 51 LEU H 1 51 LEU MD2 . . 4.080 3.114 1.912 4.141 0.061 4 0 "[ . 1]" 1
277 1 22 ALA H 1 51 LEU MD1 . . 4.140 4.092 3.541 4.201 0.061 10 0 "[ . 1]" 1
278 1 57 ILE MD 1 58 ASP H . . 4.510 3.639 2.862 3.904 . 0 0 "[ . 1]" 1
279 1 4 ILE HA 1 5 VAL H . . 3.180 2.211 2.182 2.223 . 0 0 "[ . 1]" 1
280 1 5 VAL HB 1 6 ARG H . . 5.500 4.288 4.187 4.345 . 0 0 "[ . 1]" 1
281 1 5 VAL MG1 1 59 ALA H . . 4.210 3.249 2.958 3.498 . 0 0 "[ . 1]" 1
282 1 68 LEU H 1 68 LEU HB2 . . 2.620 2.046 2.043 2.047 . 0 0 "[ . 1]" 1
283 1 38 LEU H 1 38 LEU MD1 . . 3.820 3.866 3.463 4.045 0.225 8 0 "[ . 1]" 1
284 1 11 THR H 1 11 THR MG . . 4.640 3.892 3.784 3.966 . 0 0 "[ . 1]" 1
285 1 11 THR MG 1 12 LEU H . . 4.400 2.428 2.163 2.606 . 0 0 "[ . 1]" 1
286 1 11 THR H 1 12 LEU QD . . 5.090 4.008 2.806 4.737 . 0 0 "[ . 1]" 1
287 1 25 LEU MD1 1 29 LEU H . . 5.420 3.811 3.554 4.015 . 0 0 "[ . 1]" 1
288 1 40 THR H 1 57 ILE MG . . 5.500 4.129 3.689 4.865 . 0 0 "[ . 1]" 1
289 1 40 THR H 1 45 LEU MD2 . . 5.420 4.120 3.810 4.277 . 0 0 "[ . 1]" 1
290 1 39 HIS H 1 57 ILE MG . . 3.470 3.279 3.065 3.485 0.015 7 0 "[ . 1]" 1
291 1 38 LEU MD2 1 39 HIS H . . 4.670 4.399 3.844 4.698 0.028 6 0 "[ . 1]" 1
292 1 40 THR MG 1 42 GLY H . . 5.500 5.019 4.627 5.218 . 0 0 "[ . 1]" 1
293 1 41 GLN HB3 1 42 GLY H . . 5.500 4.117 4.048 4.152 . 0 0 "[ . 1]" 1
294 1 54 LYS HA 1 55 MET H . . 3.760 2.724 2.641 2.764 . 0 0 "[ . 1]" 1
295 1 53 ASP HA 1 54 LYS H . . 3.290 2.247 2.201 2.358 . 0 0 "[ . 1]" 1
296 1 6 ARG H 1 6 ARG HB2 . . 3.770 2.483 2.209 2.761 . 0 0 "[ . 1]" 1
297 1 6 ARG H 1 6 ARG QD . . 5.500 4.005 3.088 4.555 . 0 0 "[ . 1]" 1
298 1 1 MET H1 1 17 PRO HA . . 3.830 3.714 3.562 3.825 . 0 0 "[ . 1]" 1
299 1 2 LEU H 1 53 ASP HA . . 3.920 2.479 1.948 3.447 . 0 0 "[ . 1]" 1
300 1 1 MET QB 1 2 LEU H . . 5.500 2.982 2.335 3.308 . 0 0 "[ . 1]" 1
301 1 1 MET HG3 1 2 LEU H . . 5.450 4.659 3.097 5.542 0.092 9 0 "[ . 1]" 1
302 1 7 LEU H 1 7 LEU HB3 . . 4.040 3.280 2.526 3.662 . 0 0 "[ . 1]" 1
303 1 6 ARG QD 1 7 LEU H . . 5.500 5.072 4.884 5.287 . 0 0 "[ . 1]" 1
304 1 7 LEU H 1 7 LEU HB2 . . 3.610 2.235 2.103 2.576 . 0 0 "[ . 1]" 1
305 1 6 ARG HB3 1 7 LEU H . . 4.030 3.659 3.467 3.900 . 0 0 "[ . 1]" 1
306 1 6 ARG HB2 1 7 LEU H . . 5.060 4.360 4.193 4.574 . 0 0 "[ . 1]" 1
307 1 7 LEU H 1 10 GLN QB . . 4.640 3.853 3.317 4.868 0.228 5 0 "[ . 1]" 1
308 1 7 LEU H 1 10 GLN QG . . 5.500 5.428 5.183 5.562 0.062 5 0 "[ . 1]" 1
309 1 7 LEU HB2 1 8 GLN H . . 4.140 3.951 3.840 4.200 0.060 5 0 "[ . 1]" 1
310 1 7 LEU HB3 1 8 GLN H . . 5.500 2.802 2.442 3.518 . 0 0 "[ . 1]" 1
311 1 7 LEU HB2 1 10 GLN H . . 5.210 3.285 2.547 4.196 . 0 0 "[ . 1]" 1
312 1 7 LEU QD 1 10 GLN H . . 5.260 4.092 3.776 4.391 . 0 0 "[ . 1]" 1
313 1 5 VAL HB 1 12 LEU H . . 5.500 4.114 3.904 4.296 . 0 0 "[ . 1]" 1
314 1 12 LEU H 1 12 LEU HB2 . . 4.140 2.926 2.613 3.120 . 0 0 "[ . 1]" 1
315 1 12 LEU H 1 14 PHE QD . . 5.500 5.051 4.662 5.267 . 0 0 "[ . 1]" 1
316 1 3 VAL HB 1 14 PHE H . . 3.950 3.971 3.811 4.045 0.095 9 0 "[ . 1]" 1
317 1 2 LEU QD 1 15 GLU H . . 4.200 4.019 3.578 4.237 0.037 10 0 "[ . 1]" 1
318 1 17 PRO HB3 1 18 ALA H . . 3.700 3.378 3.357 3.430 . 0 0 "[ . 1]" 1
319 1 17 PRO QG 1 18 ALA H . . 3.950 4.059 4.027 4.136 0.186 9 0 "[ . 1]" 1
320 1 21 ARG H 1 24 GLN HB3 . . 5.500 3.286 2.629 3.688 . 0 0 "[ . 1]" 1
321 1 21 ARG H 1 24 GLN HB2 . . 4.490 2.363 2.031 2.557 . 0 0 "[ . 1]" 1
322 1 21 ARG HB2 1 22 ALA H . . 3.800 2.934 2.025 3.878 0.078 9 0 "[ . 1]" 1
323 1 22 ALA H 1 50 GLU HA . . 4.250 4.036 3.616 4.290 0.040 3 0 "[ . 1]" 1
324 1 21 ARG QG 1 23 SER H . . 4.520 3.283 1.933 4.521 0.001 2 0 "[ . 1]" 1
325 1 21 ARG HB3 1 23 SER H . . 3.830 3.423 2.450 4.224 0.394 1 0 "[ . 1]" 1
326 1 21 ARG HB2 1 23 SER H . . 4.080 3.379 2.670 4.131 0.051 3 0 "[ . 1]" 1
327 1 22 ALA HA 1 24 GLN H . . 5.500 4.797 4.498 4.988 . 0 0 "[ . 1]" 1
328 1 22 ALA HA 1 25 LEU H . . 4.520 3.721 3.662 3.842 . 0 0 "[ . 1]" 1
329 1 24 GLN HA 1 27 ASN H . . 3.960 3.707 3.552 3.854 . 0 0 "[ . 1]" 1
330 1 25 LEU HA 1 28 LEU H . . 4.310 3.392 3.308 3.463 . 0 0 "[ . 1]" 1
331 1 26 SER HA 1 29 LEU H . . 3.990 3.863 3.785 3.999 0.009 10 0 "[ . 1]" 1
332 1 27 ASN HA 1 30 SER H . . 3.740 3.458 3.352 3.584 . 0 0 "[ . 1]" 1
333 1 32 SER QB 1 33 GLY H . . 3.640 2.919 2.213 3.636 . 0 0 "[ . 1]" 1
334 1 38 LEU H 1 38 LEU MD2 . . 5.000 3.202 2.430 4.695 . 0 0 "[ . 1]" 1
335 1 38 LEU H 1 38 LEU HB2 . . 4.310 2.469 2.279 2.644 . 0 0 "[ . 1]" 1
336 1 41 GLN H 1 41 GLN HG3 . . 3.830 3.834 3.828 3.840 0.010 3 0 "[ . 1]" 1
337 1 41 GLN H 1 41 GLN HG2 . . 4.230 4.341 4.339 4.346 0.116 2 0 "[ . 1]" 1
338 1 41 GLN HB2 1 42 GLY H . . 4.950 4.313 4.214 4.360 . 0 0 "[ . 1]" 1
339 1 39 HIS HA 1 45 LEU H . . 4.080 2.941 2.433 3.356 . 0 0 "[ . 1]" 1
340 1 45 LEU H 1 45 LEU QD . . 3.860 3.644 3.585 3.682 . 0 0 "[ . 1]" 1
341 1 45 LEU H 1 45 LEU QB . . 3.340 2.149 2.089 2.215 . 0 0 "[ . 1]" 1
342 1 45 LEU H 1 45 LEU HG . . 3.560 3.560 3.391 3.664 0.104 9 0 "[ . 1]" 1
343 1 44 VAL HB 1 45 LEU H . . 4.770 3.733 2.516 4.073 . 0 0 "[ . 1]" 1
344 1 46 SER HB2 1 47 GLU H . . 3.650 2.908 2.677 3.654 0.004 2 0 "[ . 1]" 1
345 1 46 SER HB3 1 47 GLU H . . 3.830 3.643 2.354 3.985 0.155 10 0 "[ . 1]" 1
346 1 47 GLU H 1 48 ALA MB . . 4.370 4.324 4.067 4.405 0.035 4 0 "[ . 1]" 1
347 1 46 SER HB2 1 48 ALA H . . 4.110 2.973 2.683 3.956 . 0 0 "[ . 1]" 1
348 1 47 GLU HA 1 48 ALA H . . 4.040 3.455 3.417 3.470 . 0 0 "[ . 1]" 1
349 1 46 SER HB3 1 48 ALA H . . 4.250 3.819 2.165 4.252 0.002 8 0 "[ . 1]" 1
350 1 46 SER HB3 1 49 ALA H . . 4.160 3.964 2.749 4.290 0.130 7 0 "[ . 1]" 1
351 1 45 LEU QD 1 49 ALA H . . 5.280 4.081 4.009 4.184 . 0 0 "[ . 1]" 1
352 1 51 LEU H 1 51 LEU QB . . 2.930 2.426 2.201 2.603 . 0 0 "[ . 1]" 1
353 1 50 GLU HA 1 51 LEU H . . 2.800 2.158 2.139 2.263 . 0 0 "[ . 1]" 1
354 1 53 ASP HB2 1 54 LYS H . . 5.500 3.926 3.072 4.228 . 0 0 "[ . 1]" 1
355 1 53 ASP HB3 1 54 LYS H . . 5.500 3.859 3.525 4.116 . 0 0 "[ . 1]" 1
356 1 2 LEU HB2 1 54 LYS H . . 5.500 2.884 2.605 3.415 . 0 0 "[ . 1]" 1
357 1 2 LEU HB3 1 54 LYS H . . 4.870 2.544 1.921 4.233 . 0 0 "[ . 1]" 1
358 1 55 MET H 1 55 MET HG2 . . 3.390 2.824 1.921 3.474 0.084 4 0 "[ . 1]" 1
359 1 55 MET HG3 1 56 VAL H . . 5.020 4.076 2.583 4.880 . 0 0 "[ . 1]" 1
360 1 55 MET HG2 1 56 VAL H . . 3.970 3.977 3.766 4.165 0.195 4 0 "[ . 1]" 1
361 1 60 PHE H 1 60 PHE HB3 . . 4.030 2.340 2.268 2.524 . 0 0 "[ . 1]" 1
362 1 36 PHE HB2 1 60 PHE H . . 4.890 3.726 3.435 3.832 . 0 0 "[ . 1]" 1
363 1 36 PHE HB3 1 60 PHE H . . 5.500 5.398 5.071 5.532 0.032 1 0 "[ . 1]" 1
364 1 60 PHE HB3 1 61 VAL H . . 4.310 4.499 4.484 4.514 0.204 5 0 "[ . 1]" 1
365 1 63 ALA MB 1 65 GLY H . . 5.250 5.105 4.873 5.589 0.339 9 0 "[ . 1]" 1
366 1 66 ALA MB 1 67 GLY H . . 3.510 3.018 1.910 3.607 0.097 2 0 "[ . 1]" 1
367 1 66 ALA H 1 67 GLY H . . 4.140 3.659 2.059 4.321 0.181 4 0 "[ . 1]" 1
368 1 37 SER HB2 1 60 PHE H . . 5.500 4.692 3.864 5.438 . 0 0 "[ . 1]" 1
369 1 37 SER HB3 1 60 PHE H . . 5.500 3.876 3.398 4.194 . 0 0 "[ . 1]" 1
370 1 55 MET QB 1 56 VAL H . . 3.430 2.125 1.996 2.342 . 0 0 "[ . 1]" 1
371 1 1 MET HG2 1 2 LEU H . . 5.500 4.663 4.150 5.087 . 0 0 "[ . 1]" 1
372 1 52 ASN H 1 52 ASN HB3 . . 3.510 3.377 3.087 3.588 0.078 10 0 "[ . 1]" 1
373 1 52 ASN H 1 52 ASN HB2 . . 4.040 3.005 2.573 3.253 . 0 0 "[ . 1]" 1
374 1 27 ASN HA 1 29 LEU H . . 5.500 4.626 4.473 4.816 . 0 0 "[ . 1]" 1
375 1 24 GLN H 1 24 GLN HB2 . . 2.990 2.089 2.061 2.204 . 0 0 "[ . 1]" 1
376 1 1 MET HG2 1 19 GLY H . . 5.180 3.523 2.280 4.870 . 0 0 "[ . 1]" 1
377 1 1 MET HG3 1 20 ALA H . . 5.500 3.530 2.315 4.776 . 0 0 "[ . 1]" 1
378 1 1 MET HG2 1 20 ALA H . . 5.500 3.688 2.385 5.079 . 0 0 "[ . 1]" 1
379 1 6 ARG HB3 1 6 ARG HE . . 5.500 3.504 2.291 5.133 . 0 0 "[ . 1]" 1
380 1 6 ARG HB2 1 6 ARG HE . . 5.500 3.371 2.432 4.670 . 0 0 "[ . 1]" 1
381 1 52 ASN HA 1 52 ASN HD21 . . 4.640 3.973 3.936 3.985 . 0 0 "[ . 1]" 1
382 1 12 LEU H 1 14 PHE QE . . 5.500 5.007 4.437 5.508 0.008 3 0 "[ . 1]" 1
383 1 45 LEU HA 1 46 SER H . . 3.070 2.161 2.140 2.177 . 0 0 "[ . 1]" 1
384 1 46 SER H 1 46 SER HB3 . . 4.260 2.712 2.578 3.105 . 0 0 "[ . 1]" 1
385 1 45 LEU QD 1 46 SER H . . 4.600 2.410 2.184 2.857 . 0 0 "[ . 1]" 1
386 1 46 SER H 1 49 ALA MB . . 3.830 2.002 1.852 2.535 . 0 0 "[ . 1]" 1
387 1 1 MET H1 1 15 GLU HA . . 5.190 5.297 5.198 5.403 0.213 4 0 "[ . 1]" 1
388 1 2 LEU H 1 54 LYS H . . 5.500 2.215 1.872 2.702 . 0 0 "[ . 1]" 1
389 1 2 LEU H 1 53 ASP HB3 . . 5.500 4.623 4.071 5.126 . 0 0 "[ . 1]" 1
390 1 2 LEU H 1 53 ASP HB2 . . 5.500 4.006 2.999 5.141 . 0 0 "[ . 1]" 1
391 1 4 ILE H 1 56 VAL HA . . 3.680 2.618 2.174 2.975 . 0 0 "[ . 1]" 1
392 1 5 VAL H 1 14 PHE H . . 4.570 3.875 3.336 4.208 . 0 0 "[ . 1]" 1
393 1 5 VAL H 1 13 PRO HA . . 4.610 2.928 2.649 3.478 . 0 0 "[ . 1]" 1
394 1 4 ILE H 1 4 ILE MG . . 3.930 3.722 3.712 3.744 . 0 0 "[ . 1]" 1
395 1 6 ARG H 1 59 ALA H . . 5.500 2.911 2.578 3.128 . 0 0 "[ . 1]" 1
396 1 7 LEU H 1 12 LEU H . . 5.500 3.907 3.646 4.171 . 0 0 "[ . 1]" 1
397 1 10 GLN H 1 11 THR H . . 5.450 4.296 3.863 4.390 . 0 0 "[ . 1]" 1
398 1 4 ILE HA 1 14 PHE H . . 3.870 3.390 3.073 3.586 . 0 0 "[ . 1]" 1
399 1 1 MET H1 1 18 ALA H . . 5.470 4.480 4.321 4.675 . 0 0 "[ . 1]" 1
400 1 28 LEU H 1 30 SER H . . 5.500 4.094 3.949 4.262 . 0 0 "[ . 1]" 1
401 1 40 THR H 1 43 ARG H . . 4.140 3.173 2.736 3.899 . 0 0 "[ . 1]" 1
402 1 42 GLY HA2 1 43 ARG H . . 3.410 3.090 2.960 3.453 0.043 3 0 "[ . 1]" 1
403 1 43 ARG H 1 43 ARG HG3 . . 3.290 3.135 2.875 3.310 0.020 6 0 "[ . 1]" 1
404 1 43 ARG H 1 43 ARG QB . . 2.710 2.669 2.578 2.743 0.033 6 0 "[ . 1]" 1
405 1 43 ARG H 1 43 ARG QD . . 4.900 4.390 4.120 4.632 . 0 0 "[ . 1]" 1
406 1 47 GLU H 1 49 ALA H . . 5.500 3.922 3.781 3.987 . 0 0 "[ . 1]" 1
407 1 50 GLU H 1 51 LEU H . . 5.150 4.274 3.921 4.454 . 0 0 "[ . 1]" 1
408 1 7 LEU HB3 1 10 GLN H . . 5.500 3.105 2.570 3.610 . 0 0 "[ . 1]" 1
409 1 52 ASN HB2 1 52 ASN HD22 . . 3.520 3.450 3.449 3.451 . 0 0 "[ . 1]" 1
410 1 52 ASN HB3 1 52 ASN HD22 . . 3.650 3.843 3.840 3.848 0.198 4 0 "[ . 1]" 1
411 1 52 ASN HA 1 52 ASN HD22 . . 4.090 4.220 4.215 4.223 0.133 3 0 "[ . 1]" 1
412 1 4 ILE H 1 55 MET H . . 4.990 3.868 3.580 4.352 . 0 0 "[ . 1]" 1
413 1 56 VAL HB 1 57 ILE H . . 4.800 4.357 4.187 4.460 . 0 0 "[ . 1]" 1
414 1 57 ILE H 1 57 ILE MG . . 3.560 3.814 3.702 3.874 0.314 10 0 "[ . 1]" 1
415 1 26 SER H 1 26 SER QB . . 2.960 2.201 2.085 2.374 . 0 0 "[ . 1]" 1
416 1 26 SER QB 1 27 ASN H . . 3.270 2.635 2.442 2.845 . 0 0 "[ . 1]" 1
417 1 62 PRO HB3 1 63 ALA H . . 3.710 3.865 3.853 3.881 0.171 5 0 "[ . 1]" 1
418 1 61 VAL H 1 61 VAL MG1 . . 4.390 2.484 2.421 2.504 . 0 0 "[ . 1]" 1
419 1 18 ALA HA 1 18 ALA MB . . 2.400 2.091 2.083 2.125 . 0 0 "[ . 1]" 1
420 1 20 ALA HA 1 20 ALA MB . . 2.400 2.109 2.083 2.125 . 0 0 "[ . 1]" 1
421 1 22 ALA HA 1 22 ALA MB . . 2.520 2.111 2.083 2.127 . 0 0 "[ . 1]" 1
422 1 35 ALA HA 1 35 ALA MB . . 2.400 2.103 2.083 2.124 . 0 0 "[ . 1]" 1
423 1 48 ALA HA 1 48 ALA MB . . 2.400 2.090 2.083 2.120 . 0 0 "[ . 1]" 1
424 1 49 ALA HA 1 49 ALA MB . . 2.400 2.100 2.090 2.110 . 0 0 "[ . 1]" 1
425 1 63 ALA HA 1 63 ALA MB . . 2.400 2.097 2.082 2.125 . 0 0 "[ . 1]" 1
426 1 66 ALA HA 1 66 ALA MB . . 2.400 2.110 2.086 2.127 . 0 0 "[ . 1]" 1
427 1 40 THR HA 1 40 THR HB . . 2.600 2.328 2.273 2.453 . 0 0 "[ . 1]" 1
428 1 11 THR HA 1 11 THR MG . . 2.800 2.299 2.159 2.407 . 0 0 "[ . 1]" 1
429 1 11 THR HB 1 11 THR MG . . 2.570 2.120 2.091 2.134 . 0 0 "[ . 1]" 1
430 1 4 ILE HB 1 4 ILE MD . . 2.990 3.210 3.207 3.215 0.225 7 0 "[ . 1]" 1
431 1 4 ILE MD 1 4 ILE HG12 . . 2.600 2.079 2.074 2.095 . 0 0 "[ . 1]" 1
432 1 4 ILE HG12 1 4 ILE MG . . 3.180 3.186 3.183 3.194 0.014 7 0 "[ . 1]" 1
433 1 4 ILE HG13 1 4 ILE MG . . 2.950 2.413 2.375 2.450 . 0 0 "[ . 1]" 1
434 1 4 ILE HB 1 4 ILE MG . . 2.600 2.102 2.097 2.118 . 0 0 "[ . 1]" 1
435 1 4 ILE HA 1 4 ILE MD . . 2.800 2.106 2.023 2.147 . 0 0 "[ . 1]" 1
436 1 4 ILE HA 1 4 ILE MG . . 2.800 2.446 2.427 2.460 . 0 0 "[ . 1]" 1
437 1 57 ILE MD 1 57 ILE MG . . 2.400 2.042 1.931 2.215 . 0 0 "[ . 1]" 1
438 1 57 ILE HA 1 57 ILE MG . . 2.580 2.275 2.123 2.535 . 0 0 "[ . 1]" 1
439 1 61 VAL HA 1 61 VAL MG1 . . 2.720 2.398 2.379 2.428 . 0 0 "[ . 1]" 1
440 1 61 VAL HA 1 61 VAL MG2 . . 2.890 3.181 3.179 3.187 0.297 4 0 "[ . 1]" 1
441 1 61 VAL HB 1 61 VAL MG1 . . 2.400 2.087 2.086 2.089 . 0 0 "[ . 1]" 1
442 1 61 VAL HB 1 61 VAL MG2 . . 2.400 2.093 2.087 2.128 . 0 0 "[ . 1]" 1
443 1 3 VAL HA 1 3 VAL QG . . 2.710 2.054 1.981 2.098 . 0 0 "[ . 1]" 1
444 1 3 VAL HA 1 3 VAL HB . . 2.930 2.967 2.798 3.019 0.089 10 0 "[ . 1]" 1
445 1 3 VAL HA 1 3 VAL MG2 . . 3.730 2.627 2.443 3.017 . 0 0 "[ . 1]" 1
446 1 3 VAL HB 1 3 VAL MG2 . . 2.400 2.129 2.126 2.130 . 0 0 "[ . 1]" 1
447 1 5 VAL MG1 1 5 VAL MG2 . . 2.400 1.955 1.898 2.069 . 0 0 "[ . 1]" 1
448 1 5 VAL HA 1 5 VAL MG1 . . 2.660 2.340 2.287 2.372 . 0 0 "[ . 1]" 1
449 1 5 VAL HA 1 5 VAL MG2 . . 2.570 2.297 2.246 2.415 . 0 0 "[ . 1]" 1
450 1 56 VAL HB 1 56 VAL MG1 . . 2.400 2.125 2.086 2.130 . 0 0 "[ . 1]" 1
451 1 56 VAL HA 1 56 VAL MG1 . . 2.660 2.399 2.337 2.409 . 0 0 "[ . 1]" 1
452 1 56 VAL HA 1 56 VAL MG2 . . 2.670 2.355 2.276 2.422 . 0 0 "[ . 1]" 1
453 1 56 VAL HB 1 56 VAL MG2 . . 2.400 2.121 2.103 2.130 . 0 0 "[ . 1]" 1
454 1 44 VAL HA 1 44 VAL MG2 . . 3.100 2.443 2.326 3.175 0.075 9 0 "[ . 1]" 1
455 1 44 VAL HA 1 44 VAL MG1 . . 3.010 2.259 2.166 2.318 . 0 0 "[ . 1]" 1
456 1 44 VAL HB 1 44 VAL MG1 . . 2.400 2.110 2.094 2.129 . 0 0 "[ . 1]" 1
457 1 44 VAL HB 1 44 VAL MG2 . . 2.400 2.103 2.085 2.124 . 0 0 "[ . 1]" 1
458 1 68 LEU HB3 1 68 LEU MD2 . . 3.280 2.109 2.104 2.112 . 0 0 "[ . 1]" 1
459 1 68 LEU HB2 1 68 LEU MD2 . . 3.190 3.139 3.138 3.140 . 0 0 "[ . 1]" 1
460 1 68 LEU HB3 1 68 LEU MD1 . . 2.490 2.568 2.566 2.571 0.081 3 0 "[ . 1]" 1
461 1 68 LEU HA 1 68 LEU MD2 . . 2.810 2.684 2.679 2.704 . 0 0 "[ . 1]" 1
462 1 68 LEU HA 1 68 LEU MD1 . . 3.910 3.697 3.690 3.699 . 0 0 "[ . 1]" 1
463 1 68 LEU HA 1 68 LEU HB3 . . 2.720 2.827 2.824 2.835 0.115 3 0 "[ . 1]" 1
464 1 68 LEU HA 1 68 LEU HB2 . . 3.130 2.855 2.847 2.857 . 0 0 "[ . 1]" 1
465 1 68 LEU HA 1 68 LEU HG . . 2.720 2.312 2.301 2.315 . 0 0 "[ . 1]" 1
466 1 29 LEU HA 1 29 LEU MD2 . . 2.830 2.882 2.845 2.947 0.117 9 0 "[ . 1]" 1
467 1 29 LEU MD1 1 29 LEU MD2 . . 2.400 2.063 2.031 2.092 . 0 0 "[ . 1]" 1
468 1 25 LEU HA 1 29 LEU MD1 . . 3.610 3.650 3.629 3.674 0.064 3 0 "[ . 1]" 1
469 1 29 LEU QB 1 29 LEU MD1 . . 2.830 1.970 1.901 2.056 . 0 0 "[ . 1]" 1
470 1 29 LEU HA 1 29 LEU MD1 . . 3.930 3.719 3.670 3.763 . 0 0 "[ . 1]" 1
471 1 25 LEU HA 1 25 LEU MD1 . . 2.780 1.923 1.902 1.939 . 0 0 "[ . 1]" 1
472 1 25 LEU MD1 1 25 LEU MD2 . . 2.540 2.079 2.045 2.090 . 0 0 "[ . 1]" 1
473 1 25 LEU MD2 1 25 LEU HG . . 2.400 2.117 2.085 2.128 . 0 0 "[ . 1]" 1
474 1 25 LEU HA 1 25 LEU MD2 . . 4.040 3.803 3.767 3.826 . 0 0 "[ . 1]" 1
475 1 45 LEU HA 1 45 LEU MD1 . . 3.580 3.734 3.703 3.761 0.181 5 0 "[ . 1]" 1
476 1 45 LEU MD1 1 49 ALA MB . . 2.580 2.910 2.847 2.978 0.398 9 0 "[ . 1]" 1
477 1 45 LEU HA 1 45 LEU MD2 . . 2.510 1.866 1.853 1.878 . 0 0 "[ . 1]" 1
478 1 45 LEU MD1 1 45 LEU HG . . 2.450 2.109 2.102 2.124 . 0 0 "[ . 1]" 1
479 1 38 LEU HA 1 38 LEU MD1 . . 3.490 2.614 1.934 3.728 0.238 4 0 "[ . 1]" 1
480 1 2 LEU HA 1 2 LEU MD1 . . 2.710 2.146 1.950 2.773 0.063 4 0 "[ . 1]" 1
481 1 28 LEU HA 1 28 LEU MD2 . . 2.520 2.673 2.615 2.731 0.211 4 0 "[ . 1]" 1
482 1 28 LEU QB 1 28 LEU MD1 . . 3.020 2.149 1.988 2.285 . 0 0 "[ . 1]" 1
483 1 28 LEU QB 1 28 LEU MD2 . . 2.880 2.209 2.121 2.293 . 0 0 "[ . 1]" 1
484 1 28 LEU HA 1 28 LEU QD . . 2.670 2.319 1.926 2.656 . 0 0 "[ . 1]" 1
485 1 7 LEU HA 1 7 LEU MD1 . . 3.230 2.590 1.953 3.269 0.039 2 0 "[ . 1]" 1
486 1 14 PHE HA 1 14 PHE QB . . 2.540 2.495 2.446 2.520 . 0 0 "[ . 1]" 1
487 1 5 VAL MG2 1 14 PHE QE . . 3.190 3.231 3.204 3.306 0.116 9 0 "[ . 1]" 1
488 1 14 PHE QD 1 25 LEU MD1 . . 4.030 3.446 2.694 3.909 . 0 0 "[ . 1]" 1
489 1 14 PHE QE 1 29 LEU MD2 . . 2.920 2.802 2.557 2.938 0.018 10 0 "[ . 1]" 1
490 1 7 LEU MD1 1 36 PHE QE . . 3.710 2.905 2.121 3.720 0.010 6 0 "[ . 1]" 1
491 1 7 LEU MD2 1 36 PHE HZ . . 4.010 3.466 2.430 4.053 0.043 8 0 "[ . 1]" 1
492 1 36 PHE QE 1 59 ALA MB . . 3.250 1.904 1.880 1.935 . 0 0 "[ . 1]" 1
493 1 36 PHE HZ 1 59 ALA MB . . 3.580 3.665 3.629 3.732 0.152 6 0 "[ . 1]" 1
494 1 36 PHE HZ 1 61 VAL MG1 . . 4.080 4.287 4.251 4.317 0.237 5 0 "[ . 1]" 1
495 1 36 PHE QD 1 59 ALA MB . . 3.210 2.282 1.973 2.675 . 0 0 "[ . 1]" 1
496 1 29 LEU MD2 1 38 LEU MD1 . . 2.400 2.378 1.920 2.468 0.068 9 0 "[ . 1]" 1
497 1 29 LEU MD2 1 36 PHE QE . . 3.720 2.526 1.969 3.319 . 0 0 "[ . 1]" 1
498 1 5 VAL MG1 1 29 LEU MD1 . . 2.400 2.428 2.409 2.457 0.057 3 0 "[ . 1]" 1
499 1 5 VAL HB 1 14 PHE QE . . 3.160 2.477 2.059 2.951 . 0 0 "[ . 1]" 1
500 1 4 ILE MG 1 56 VAL HA . . 5.250 3.166 2.939 3.451 . 0 0 "[ . 1]" 1
501 1 4 ILE MD 1 13 PRO HA . . 3.540 2.305 2.068 2.507 . 0 0 "[ . 1]" 1
502 1 5 VAL MG2 1 25 LEU MD2 . . 2.560 2.548 2.378 2.636 0.076 3 0 "[ . 1]" 1
503 1 25 LEU HB2 1 25 LEU MD2 . . 2.990 2.310 2.194 2.389 . 0 0 "[ . 1]" 1
504 1 5 VAL MG2 1 25 LEU MD1 . . 2.450 2.524 2.481 2.566 0.116 6 0 "[ . 1]" 1
505 1 3 VAL MG2 1 25 LEU MD1 . . 2.400 2.402 1.947 2.489 0.089 6 0 "[ . 1]" 1
506 1 3 VAL MG2 1 25 LEU MD2 . . 2.400 2.426 2.372 2.459 0.059 7 0 "[ . 1]" 1
507 1 7 LEU HB2 1 7 LEU MD2 . . 2.960 2.545 2.131 2.961 0.001 2 0 "[ . 1]" 1
508 1 4 ILE MG 1 11 THR MG . . 2.590 2.227 1.882 2.451 . 0 0 "[ . 1]" 1
509 1 17 PRO HB2 1 20 ALA MB . . 3.680 3.734 3.698 3.784 0.104 9 0 "[ . 1]" 1
510 1 17 PRO QG 1 20 ALA MB . . 2.820 1.991 1.928 2.170 . 0 0 "[ . 1]" 1
511 1 22 ALA MB 1 45 LEU MD1 . . 2.400 2.159 1.978 2.431 0.031 2 0 "[ . 1]" 1
512 1 8 GLN HB2 1 8 GLN QG . . 2.400 2.308 2.148 2.418 0.018 6 0 "[ . 1]" 1
513 1 8 GLN HB3 1 8 GLN QG . . 2.400 2.285 2.157 2.443 0.043 9 0 "[ . 1]" 1
514 1 8 GLN HA 1 8 GLN QG . . 2.680 2.409 2.196 2.677 . 0 0 "[ . 1]" 1
515 1 1 MET ME 1 1 MET HG2 . . 3.080 2.540 2.005 3.364 0.284 7 0 "[ . 1]" 1
516 1 2 LEU HA 1 2 LEU QD . . 2.720 2.125 1.944 2.690 . 0 0 "[ . 1]" 1
517 1 38 LEU HA 1 38 LEU MD2 . . 2.990 2.750 2.104 3.013 0.023 1 0 "[ . 1]" 1
518 1 38 LEU MD1 1 38 LEU HG . . 2.400 2.114 2.082 2.126 . 0 0 "[ . 1]" 1
519 1 38 LEU HB2 1 38 LEU MD1 . . 3.180 2.804 2.092 3.194 0.014 10 0 "[ . 1]" 1
520 1 38 LEU MD2 1 59 ALA HA . . 3.190 3.136 2.134 3.321 0.131 9 0 "[ . 1]" 1
521 1 2 LEU HA 1 2 LEU HB3 . . 2.920 2.918 2.717 2.978 0.058 9 0 "[ . 1]" 1
522 1 2 LEU HB2 1 2 LEU QD . . 3.030 2.108 2.083 2.119 . 0 0 "[ . 1]" 1
523 1 2 LEU HB3 1 2 LEU QD . . 3.150 2.217 2.153 2.238 . 0 0 "[ . 1]" 1
524 1 2 LEU HB2 1 2 LEU MD2 . . 2.540 2.417 2.356 2.584 0.044 4 0 "[ . 1]" 1
525 1 2 LEU HB2 1 2 LEU MD1 . . 2.790 2.332 2.198 2.374 . 0 0 "[ . 1]" 1
526 1 3 VAL HA 1 3 VAL MG1 . . 3.240 2.160 2.050 2.271 . 0 0 "[ . 1]" 1
527 1 3 VAL HB 1 3 VAL MG1 . . 2.520 2.096 2.084 2.129 . 0 0 "[ . 1]" 1
528 1 38 LEU HA 1 59 ALA HA . . 4.340 2.346 2.125 2.610 . 0 0 "[ . 1]" 1
529 1 38 LEU HA 1 57 ILE MG . . 3.470 3.269 2.972 3.507 0.037 3 0 "[ . 1]" 1
530 1 10 GLN HA 1 10 GLN QB . . 2.510 2.371 2.174 2.429 . 0 0 "[ . 1]" 1
531 1 10 GLN HA 1 10 GLN QG . . 2.880 2.434 2.276 2.918 0.038 5 0 "[ . 1]" 1
532 1 6 ARG HA 1 6 ARG QD . . 3.460 3.393 3.155 3.503 0.043 10 0 "[ . 1]" 1
533 1 60 PHE HA 1 60 PHE QD . . 4.090 3.054 2.989 3.100 . 0 0 "[ . 1]" 1
534 1 29 LEU HA 1 29 LEU HG . . 3.190 2.421 2.349 2.496 . 0 0 "[ . 1]" 1
535 1 41 GLN HA 1 41 GLN HG3 . . 2.580 2.660 2.655 2.663 0.083 3 0 "[ . 1]" 1
536 1 28 LEU HA 1 28 LEU HG . . 3.460 2.963 2.234 3.690 0.230 2 0 "[ . 1]" 1
537 1 69 GLU HA 1 69 GLU QB . . 2.400 2.272 2.177 2.365 . 0 0 "[ . 1]" 1
538 1 62 PRO HA 1 62 PRO HB3 . . 2.700 2.298 2.297 2.298 . 0 0 "[ . 1]" 1
539 1 6 ARG QD 1 6 ARG QG . . 2.400 2.023 1.977 2.088 . 0 0 "[ . 1]" 1
540 1 6 ARG QB 1 6 ARG QD . . 2.910 2.211 1.958 2.426 . 0 0 "[ . 1]" 1
541 1 6 ARG HA 1 6 ARG QG . . 2.880 2.337 2.024 2.631 . 0 0 "[ . 1]" 1
542 1 7 LEU HA 1 7 LEU HB2 . . 3.060 2.863 2.481 3.015 . 0 0 "[ . 1]" 1
543 1 7 LEU HB2 1 7 LEU QD . . 3.210 2.127 2.054 2.319 . 0 0 "[ . 1]" 1
544 1 10 GLN QB 1 10 GLN QG . . 2.400 2.083 2.068 2.086 . 0 0 "[ . 1]" 1
545 1 12 LEU HB3 1 12 LEU QD . . 3.170 2.226 2.006 2.342 . 0 0 "[ . 1]" 1
546 1 12 LEU HA 1 12 LEU MD2 . . 2.850 2.355 1.984 2.952 0.102 2 0 "[ . 1]" 1
547 1 12 LEU HB2 1 12 LEU MD2 . . 2.780 2.335 2.158 2.980 0.200 2 0 "[ . 1]" 1
548 1 12 LEU HB3 1 12 LEU MD2 . . 3.010 3.066 2.046 3.184 0.174 10 0 "[ . 1]" 1
549 1 4 ILE HA 1 13 PRO HA . . 2.800 2.070 1.985 2.191 . 0 0 "[ . 1]" 1
550 1 13 PRO HD3 1 13 PRO HG2 . . 2.800 2.984 2.983 2.984 0.184 4 0 "[ . 1]" 1
551 1 62 PRO HB3 1 62 PRO HD2 . . 3.800 3.873 3.872 3.874 0.074 2 0 "[ . 1]" 1
552 1 13 PRO HA 1 13 PRO HB3 . . 3.140 2.298 2.297 2.299 . 0 0 "[ . 1]" 1
553 1 15 GLU HA 1 15 GLU QB . . 2.570 2.314 2.306 2.320 . 0 0 "[ . 1]" 1
554 1 15 GLU HA 1 15 GLU HG3 . . 3.350 2.551 2.523 2.601 . 0 0 "[ . 1]" 1
555 1 15 GLU QB 1 15 GLU HG2 . . 2.400 2.256 2.228 2.300 . 0 0 "[ . 1]" 1
556 1 15 GLU QB 1 15 GLU HG3 . . 2.460 2.426 2.384 2.453 . 0 0 "[ . 1]" 1
557 1 17 PRO HA 1 17 PRO QG . . 3.290 3.503 3.502 3.503 0.213 3 0 "[ . 1]" 1
558 1 17 PRO HA 1 17 PRO HB2 . . 2.650 2.715 2.715 2.716 0.066 8 0 "[ . 1]" 1
559 1 17 PRO HB2 1 17 PRO HD2 . . 3.830 4.044 4.043 4.044 0.214 4 0 "[ . 1]" 1
560 1 21 ARG HA 1 21 ARG QD . . 4.200 4.086 3.909 4.261 0.061 6 0 "[ . 1]" 1
561 1 21 ARG HA 1 21 ARG HB2 . . 2.540 2.737 2.522 2.923 0.383 7 0 "[ . 1]" 1
562 1 21 ARG HA 1 21 ARG HB3 . . 2.490 2.564 2.326 2.829 0.339 9 0 "[ . 1]" 1
563 1 24 GLN HA 1 24 GLN HB3 . . 3.100 2.896 2.840 2.993 . 0 0 "[ . 1]" 1
564 1 24 GLN HA 1 24 GLN HG2 . . 3.390 3.328 3.215 3.386 . 0 0 "[ . 1]" 1
565 1 24 GLN HA 1 24 GLN HG3 . . 2.670 2.060 2.020 2.172 . 0 0 "[ . 1]" 1
566 1 24 GLN HA 1 24 GLN HB2 . . 3.010 2.787 2.625 2.856 . 0 0 "[ . 1]" 1
567 1 23 SER HA 1 23 SER QB . . 2.400 2.250 2.187 2.341 . 0 0 "[ . 1]" 1
568 1 27 ASN HA 1 27 ASN QB . . 2.400 2.358 2.271 2.435 0.035 7 0 "[ . 1]" 1
569 1 30 SER HA 1 30 SER QB . . 2.560 2.288 2.200 2.393 . 0 0 "[ . 1]" 1
570 1 32 SER HA 1 32 SER QB . . 2.400 2.345 2.165 2.418 0.018 5 0 "[ . 1]" 1
571 1 34 MET HA 1 34 MET QG . . 2.520 2.301 2.009 2.504 . 0 0 "[ . 1]" 1
572 1 34 MET HA 1 34 MET HB3 . . 3.050 2.617 2.403 2.797 . 0 0 "[ . 1]" 1
573 1 37 SER HA 1 37 SER HB2 . . 2.940 2.586 2.259 2.946 0.006 4 0 "[ . 1]" 1
574 1 37 SER HA 1 37 SER HB3 . . 3.050 2.866 2.734 2.954 . 0 0 "[ . 1]" 1
575 1 41 GLN HA 1 41 GLN HB2 . . 2.600 2.798 2.789 2.811 0.211 6 0 "[ . 1]" 1
576 1 41 GLN HA 1 41 GLN HG2 . . 3.030 2.353 2.346 2.361 . 0 0 "[ . 1]" 1
577 1 41 GLN HB3 1 41 GLN HG2 . . 2.510 2.551 2.547 2.554 0.044 4 0 "[ . 1]" 1
578 1 41 GLN HB2 1 41 GLN HG2 . . 2.920 2.997 2.996 2.999 0.079 6 0 "[ . 1]" 1
579 1 46 SER HA 1 46 SER HB2 . . 2.400 2.501 2.424 2.758 0.358 2 0 "[ . 1]" 1
580 1 46 SER HA 1 46 SER HB3 . . 2.400 2.573 2.465 2.935 0.535 3 2 "[ -+ . 1]" 1
581 1 47 GLU HA 1 47 GLU QG . . 2.870 2.444 2.347 2.537 . 0 0 "[ . 1]" 1
582 1 47 GLU QB 1 47 GLU QG . . 2.400 2.070 2.020 2.086 . 0 0 "[ . 1]" 1
583 1 47 GLU HA 1 47 GLU QB . . 2.400 2.362 2.322 2.394 . 0 0 "[ . 1]" 1
584 1 50 GLU HA 1 50 GLU QG . . 2.960 2.817 2.127 3.303 0.343 1 0 "[ . 1]" 1
585 1 52 ASN HA 1 52 ASN HB2 . . 2.870 2.743 2.707 2.761 . 0 0 "[ . 1]" 1
586 1 52 ASN HA 1 52 ASN HB3 . . 3.050 2.938 2.926 2.960 . 0 0 "[ . 1]" 1
587 1 53 ASP HA 1 53 ASP HB2 . . 3.080 2.499 2.353 2.631 . 0 0 "[ . 1]" 1
588 1 55 MET HA 1 55 MET HB3 . . 3.050 2.520 2.401 2.631 . 0 0 "[ . 1]" 1
589 1 55 MET HA 1 55 MET QG . . 3.270 2.703 2.141 3.353 0.083 6 0 "[ . 1]" 1
590 1 57 ILE HB 1 57 ILE MG . . 2.400 2.104 2.084 2.128 . 0 0 "[ . 1]" 1
591 1 57 ILE HB 1 57 ILE MD . . 3.180 3.225 3.213 3.230 0.050 8 0 "[ . 1]" 1
592 1 57 ILE QG 1 57 ILE MG . . 2.400 2.255 2.180 2.332 . 0 0 "[ . 1]" 1
593 1 57 ILE HA 1 57 ILE MD . . 3.620 2.079 1.947 2.227 . 0 0 "[ . 1]" 1
594 1 57 ILE HA 1 57 ILE QG . . 3.950 2.998 2.653 3.150 . 0 0 "[ . 1]" 1
595 1 64 ASP HA 1 64 ASP QB . . 2.400 2.341 2.184 2.503 0.103 9 0 "[ . 1]" 1
596 1 69 GLU QB 1 69 GLU HG3 . . 2.400 2.271 2.156 2.403 0.003 1 0 "[ . 1]" 1
597 1 69 GLU QB 1 69 GLU HG2 . . 2.400 2.321 2.155 2.400 . 0 0 "[ . 1]" 1
598 1 62 PRO HA 1 62 PRO HB2 . . 2.590 2.715 2.714 2.716 0.126 1 0 "[ . 1]" 1
599 1 62 PRO HD2 1 62 PRO HG2 . . 2.600 2.304 2.303 2.305 . 0 0 "[ . 1]" 1
600 1 16 LEU HA 1 16 LEU MD2 . . 2.630 1.960 1.943 1.990 . 0 0 "[ . 1]" 1
601 1 16 LEU MD2 1 16 LEU HG . . 2.400 2.126 2.125 2.127 . 0 0 "[ . 1]" 1
602 1 2 LEU HB3 1 2 LEU MD2 . . 2.450 2.263 2.193 2.287 . 0 0 "[ . 1]" 1
603 1 3 VAL MG2 1 55 MET QG . . 3.630 3.234 2.343 3.728 0.098 3 0 "[ . 1]" 1
604 1 55 MET QG 1 57 ILE MD . . 4.130 3.856 2.395 4.166 0.036 10 0 "[ . 1]" 1
605 1 4 ILE HB 1 56 VAL HA . . 3.120 2.100 1.969 2.315 . 0 0 "[ . 1]" 1
606 1 4 ILE HA 1 4 ILE HG13 . . 4.330 3.677 3.666 3.699 . 0 0 "[ . 1]" 1
607 1 5 VAL HA 1 57 ILE HB . . 3.470 2.685 2.152 3.026 . 0 0 "[ . 1]" 1
608 1 5 VAL HB 1 5 VAL MG2 . . 2.600 2.109 2.086 2.130 . 0 0 "[ . 1]" 1
609 1 6 ARG QB 1 56 VAL MG1 . . 4.760 3.974 3.469 4.686 . 0 0 "[ . 1]" 1
610 1 6 ARG QB 1 6 ARG QG . . 2.400 2.035 2.021 2.043 . 0 0 "[ . 1]" 1
611 1 6 ARG QD 1 56 VAL MG1 . . 2.940 2.769 2.376 2.983 0.043 10 0 "[ . 1]" 1
612 1 7 LEU HA 1 59 ALA MB . . 3.460 2.485 2.266 2.721 . 0 0 "[ . 1]" 1
613 1 8 GLN HA 1 8 GLN HB3 . . 2.800 2.939 2.510 2.994 0.194 3 0 "[ . 1]" 1
614 1 12 LEU HA 1 13 PRO HD3 . . 2.630 2.308 2.258 2.360 . 0 0 "[ . 1]" 1
615 1 61 VAL HA 1 62 PRO HD2 . . 2.830 2.374 2.372 2.375 . 0 0 "[ . 1]" 1
616 1 61 VAL HA 1 62 PRO HD3 . . 3.090 2.289 2.289 2.290 . 0 0 "[ . 1]" 1
617 1 62 PRO HD2 1 62 PRO HG3 . . 2.700 2.708 2.707 2.708 0.008 1 0 "[ . 1]" 1
618 1 12 LEU HA 1 13 PRO HD2 . . 2.610 2.089 1.947 2.471 . 0 0 "[ . 1]" 1
619 1 17 PRO HD2 1 17 PRO QG . . 2.660 2.184 2.183 2.184 . 0 0 "[ . 1]" 1
620 1 14 PHE HA 1 14 PHE QD . . 3.920 2.871 2.687 3.021 . 0 0 "[ . 1]" 1
621 1 16 LEU HA 1 17 PRO HD2 . . 2.680 2.521 2.510 2.539 . 0 0 "[ . 1]" 1
622 1 17 PRO HA 1 17 PRO HD2 . . 4.930 4.098 4.098 4.099 . 0 0 "[ . 1]" 1
623 1 16 LEU HA 1 17 PRO HD3 . . 3.410 2.355 2.350 2.364 . 0 0 "[ . 1]" 1
624 1 17 PRO HD2 1 20 ALA MB . . 4.470 2.078 1.998 2.185 . 0 0 "[ . 1]" 1
625 1 17 PRO HD3 1 20 ALA MB . . 3.550 3.508 3.423 3.571 0.021 3 0 "[ . 1]" 1
626 1 17 PRO HA 1 17 PRO HB3 . . 2.960 2.298 2.297 2.298 . 0 0 "[ . 1]" 1
627 1 17 PRO HB3 1 17 PRO HD2 . . 4.330 3.873 3.872 3.874 . 0 0 "[ . 1]" 1
628 1 23 SER QB 1 47 GLU QB . . 4.060 3.243 2.605 3.734 . 0 0 "[ . 1]" 1
629 1 24 GLN HA 1 27 ASN QB . . 3.350 3.051 2.769 3.369 0.019 7 0 "[ . 1]" 1
630 1 25 LEU MD1 1 28 LEU MD2 . . 3.380 3.566 3.519 3.595 0.215 4 0 "[ . 1]" 1
631 1 40 THR HB 1 57 ILE HA . . 3.100 2.845 2.136 3.217 0.117 7 0 "[ . 1]" 1
632 1 39 HIS HA 1 44 VAL HA . . 3.130 2.763 2.406 3.160 0.030 7 0 "[ . 1]" 1
633 1 45 LEU QB 1 45 LEU MD1 . . 2.400 2.091 2.083 2.099 . 0 0 "[ . 1]" 1
634 1 40 THR HB 1 40 THR MG . . 2.600 2.113 2.097 2.121 . 0 0 "[ . 1]" 1
635 1 40 THR MG 1 45 LEU MD2 . . 2.400 2.474 2.435 2.521 0.121 6 0 "[ . 1]" 1
636 1 46 SER HB3 1 49 ALA MB . . 3.150 3.292 3.172 3.383 0.233 5 0 "[ . 1]" 1
637 1 46 SER HB2 1 49 ALA MB . . 3.310 3.578 3.330 3.645 0.335 4 0 "[ . 1]" 1
638 1 22 ALA MB 1 47 GLU HA . . 2.700 2.899 2.843 3.065 0.365 3 0 "[ . 1]" 1
639 1 21 ARG QD 1 48 ALA HA . . 3.320 2.610 1.915 3.321 0.001 2 0 "[ . 1]" 1
640 1 21 ARG QD 1 48 ALA MB . . 3.680 3.536 3.074 3.716 0.036 6 0 "[ . 1]" 1
641 1 43 ARG HA 1 43 ARG QB . . 2.400 2.336 2.176 2.400 . 0 0 "[ . 1]" 1
642 1 43 ARG HA 1 43 ARG HG3 . . 3.620 3.226 2.974 3.700 0.080 3 0 "[ . 1]" 1
643 1 45 LEU QB 1 45 LEU MD2 . . 2.400 2.392 2.370 2.418 0.018 7 0 "[ . 1]" 1
644 1 5 VAL MG2 1 14 PHE QD . . 3.270 2.026 1.945 2.299 . 0 0 "[ . 1]" 1
645 1 40 THR MG 1 45 LEU MD1 . . 2.400 2.415 2.232 2.508 0.108 5 0 "[ . 1]" 1
646 1 45 LEU HA 1 49 ALA MB . . 2.810 3.091 2.984 3.148 0.338 5 0 "[ . 1]" 1
647 1 25 LEU HB2 1 25 LEU HG . . 3.030 3.013 3.007 3.016 . 0 0 "[ . 1]" 1
648 1 43 ARG HA 1 43 ARG HG2 . . 3.730 2.782 2.405 3.815 0.085 6 0 "[ . 1]" 1
649 1 43 ARG QB 1 43 ARG HG3 . . 2.400 2.337 2.240 2.400 . 0 0 "[ . 1]" 1
650 1 43 ARG QB 1 43 ARG HG2 . . 2.470 2.347 2.285 2.444 . 0 0 "[ . 1]" 1
651 1 43 ARG QB 1 43 ARG QD . . 2.410 2.220 2.099 2.400 . 0 0 "[ . 1]" 1
652 1 43 ARG QD 1 43 ARG HG2 . . 2.400 2.348 2.292 2.391 . 0 0 "[ . 1]" 1
653 1 43 ARG QD 1 43 ARG HG3 . . 2.400 2.257 2.170 2.364 . 0 0 "[ . 1]" 1
654 1 16 LEU MD2 1 17 PRO HD2 . . 4.340 3.436 3.417 3.471 . 0 0 "[ . 1]" 1
655 1 16 LEU MD2 1 17 PRO HD3 . . 3.540 3.578 3.555 3.623 0.083 7 0 "[ . 1]" 1
656 1 16 LEU MD1 1 16 LEU HG . . 2.400 2.118 2.107 2.126 . 0 0 "[ . 1]" 1
657 1 50 GLU HA 1 50 GLU HB2 . . 2.470 2.350 2.251 2.856 0.386 9 0 "[ . 1]" 1
658 1 16 LEU HA 1 16 LEU MD1 . . 2.820 2.584 2.510 2.650 . 0 0 "[ . 1]" 1
659 1 45 LEU MD2 1 45 LEU HG . . 2.400 2.088 2.083 2.097 . 0 0 "[ . 1]" 1
660 1 22 ALA MB 1 45 LEU MD2 . . 2.400 2.729 2.690 2.784 0.384 9 0 "[ . 1]" 1
661 1 4 ILE MD 1 13 PRO HB3 . . 3.840 1.908 1.874 1.942 . 0 0 "[ . 1]" 1
662 1 4 ILE MD 1 13 PRO HB2 . . 3.830 3.284 3.190 3.388 . 0 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 48
_Distance_constraint_stats_list.Viol_count 188
_Distance_constraint_stats_list.Viol_total 161.601
_Distance_constraint_stats_list.Viol_max 0.435
_Distance_constraint_stats_list.Viol_rms 0.0608
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0337
_Distance_constraint_stats_list.Viol_average_violations_only 0.0860
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 MET 0.145 0.062 10 0 "[ . 1]"
1 3 VAL 1.267 0.131 8 0 "[ . 1]"
1 4 ILE 0.229 0.070 10 0 "[ . 1]"
1 5 VAL 1.386 0.143 2 0 "[ . 1]"
1 6 ARG 0.093 0.036 9 0 "[ . 1]"
1 7 LEU 2.726 0.435 5 0 "[ . 1]"
1 10 GLN 2.726 0.435 5 0 "[ . 1]"
1 12 LEU 1.386 0.143 2 0 "[ . 1]"
1 14 PHE 1.267 0.131 8 0 "[ . 1]"
1 16 LEU 0.145 0.062 10 0 "[ . 1]"
1 21 ARG 3.204 0.225 3 0 "[ . 1]"
1 22 ALA 0.000 0.000 . 0 "[ . 1]"
1 23 SER 1.918 0.218 1 0 "[ . 1]"
1 24 GLN 1.466 0.141 6 0 "[ . 1]"
1 25 LEU 4.242 0.225 3 0 "[ . 1]"
1 26 SER 0.076 0.025 6 0 "[ . 1]"
1 27 ASN 1.962 0.218 1 0 "[ . 1]"
1 28 LEU 1.466 0.141 6 0 "[ . 1]"
1 29 LEU 1.038 0.126 8 0 "[ . 1]"
1 30 SER 0.076 0.025 6 0 "[ . 1]"
1 31 SER 0.044 0.017 4 0 "[ . 1]"
1 37 SER 1.859 0.211 4 0 "[ . 1]"
1 39 HIS 0.212 0.055 10 0 "[ . 1]"
1 40 THR 0.497 0.125 1 0 "[ . 1]"
1 43 ARG 0.497 0.125 1 0 "[ . 1]"
1 55 MET 0.000 0.000 . 0 "[ . 1]"
1 57 ILE 0.265 0.070 10 0 "[ . 1]"
1 58 ASP 0.212 0.055 10 0 "[ . 1]"
1 59 ALA 0.057 0.036 9 0 "[ . 1]"
1 60 PHE 1.859 0.211 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 1 MET O 1 16 LEU H . . 2.000 1.974 1.899 2.017 0.017 6 0 "[ . 1]" 2
2 1 1 MET O 1 16 LEU N . . 3.000 2.801 2.725 2.933 . 0 0 "[ . 1]" 2
3 1 1 MET H1 1 16 LEU O . . 2.000 1.910 1.797 2.062 0.062 10 0 "[ . 1]" 2
4 1 1 MET N 1 16 LEU O . . 3.000 2.811 2.701 2.998 . 0 0 "[ . 1]" 2
5 1 3 VAL O 1 14 PHE H . . 2.000 2.077 2.018 2.131 0.131 8 0 "[ . 1]" 2
6 1 3 VAL O 1 14 PHE N . . 3.000 2.703 2.665 2.749 . 0 0 "[ . 1]" 2
7 1 3 VAL H 1 14 PHE O . . 2.000 2.018 1.819 2.126 0.126 2 0 "[ . 1]" 2
8 1 3 VAL N 1 14 PHE O . . 3.000 2.903 2.731 3.034 0.034 2 0 "[ . 1]" 2
9 1 5 VAL O 1 12 LEU H . . 2.000 2.107 2.061 2.143 0.143 2 0 "[ . 1]" 2
10 1 5 VAL O 1 12 LEU N . . 3.000 3.022 2.942 3.092 0.092 2 0 "[ . 1]" 2
11 1 7 LEU O 1 10 GLN H . . 2.000 2.193 2.074 2.435 0.435 5 0 "[ . 1]" 2
12 1 7 LEU O 1 10 GLN N . . 3.000 3.011 2.653 3.164 0.164 10 0 "[ . 1]" 2
13 1 7 LEU H 1 10 GLN O . . 2.000 1.909 1.779 1.989 . 0 0 "[ . 1]" 2
14 1 7 LEU N 1 10 GLN O . . 3.000 2.673 2.650 2.737 . 0 0 "[ . 1]" 2
15 1 21 ARG O 1 25 LEU H . . 2.000 2.174 2.109 2.225 0.225 3 0 "[ . 1]" 2
16 1 21 ARG O 1 25 LEU N . . 3.000 3.147 3.082 3.189 0.189 3 0 "[ . 1]" 2
17 1 22 ALA O 1 26 SER H . . 2.000 1.860 1.787 1.991 . 0 0 "[ . 1]" 2
18 1 22 ALA O 1 26 SER N . . 3.000 2.779 2.691 2.912 . 0 0 "[ . 1]" 2
19 1 23 SER O 1 27 ASN H . . 2.000 2.142 2.050 2.218 0.218 1 0 "[ . 1]" 2
20 1 23 SER O 1 27 ASN N . . 3.000 3.045 2.968 3.111 0.111 10 0 "[ . 1]" 2
21 1 24 GLN O 1 28 LEU H . . 2.000 2.110 2.092 2.141 0.141 6 0 "[ . 1]" 2
22 1 24 GLN O 1 28 LEU N . . 3.000 3.031 2.969 3.088 0.088 6 0 "[ . 1]" 2
23 1 25 LEU O 1 29 LEU H . . 2.000 2.065 2.020 2.126 0.126 8 0 "[ . 1]" 2
24 1 25 LEU O 1 29 LEU N . . 3.000 3.034 2.974 3.101 0.101 8 0 "[ . 1]" 2
25 1 26 SER O 1 30 SER H . . 2.000 1.976 1.879 2.025 0.025 6 0 "[ . 1]" 2
26 1 26 SER O 1 30 SER N . . 3.000 2.866 2.813 2.972 . 0 0 "[ . 1]" 2
27 1 27 ASN O 1 31 SER H . . 2.000 1.953 1.828 2.017 0.017 4 0 "[ . 1]" 2
28 1 27 ASN O 1 31 SER N . . 3.000 2.802 2.735 2.921 . 0 0 "[ . 1]" 2
29 1 4 ILE H 1 55 MET O . . 2.000 1.851 1.778 1.961 . 0 0 "[ . 1]" 2
30 1 4 ILE N 1 55 MET O . . 3.000 2.780 2.716 2.924 . 0 0 "[ . 1]" 2
31 1 4 ILE O 1 57 ILE H . . 2.000 1.995 1.789 2.070 0.070 10 0 "[ . 1]" 2
32 1 4 ILE O 1 57 ILE N . . 3.000 2.798 2.703 2.928 . 0 0 "[ . 1]" 2
33 1 6 ARG H 1 57 ILE O . . 2.000 1.911 1.829 2.027 0.027 3 0 "[ . 1]" 2
34 1 6 ARG N 1 57 ILE O . . 3.000 2.851 2.741 3.003 0.003 3 0 "[ . 1]" 2
35 1 6 ARG O 1 59 ALA H . . 2.000 1.964 1.905 2.036 0.036 9 0 "[ . 1]" 2
36 1 6 ARG O 1 59 ALA N . . 3.000 2.789 2.719 2.920 . 0 0 "[ . 1]" 2
37 1 37 SER O 1 60 PHE H . . 2.000 1.867 1.787 1.960 . 0 0 "[ . 1]" 2
38 1 37 SER O 1 60 PHE N . . 3.000 2.763 2.709 2.904 . 0 0 "[ . 1]" 2
39 1 37 SER H 1 60 PHE O . . 2.000 2.186 2.166 2.211 0.211 4 0 "[ . 1]" 2
40 1 37 SER N 1 60 PHE O . . 3.000 2.908 2.815 2.943 . 0 0 "[ . 1]" 2
41 1 39 HIS O 1 58 ASP H . . 2.000 1.984 1.905 2.020 0.020 1 0 "[ . 1]" 2
42 1 39 HIS O 1 58 ASP N . . 3.000 2.749 2.726 2.799 . 0 0 "[ . 1]" 2
43 1 39 HIS H 1 58 ASP O . . 2.000 1.988 1.916 2.055 0.055 10 0 "[ . 1]" 2
44 1 39 HIS N 1 58 ASP O . . 3.000 2.900 2.746 2.984 . 0 0 "[ . 1]" 2
45 1 40 THR O 1 43 ARG H . . 2.000 1.956 1.813 2.032 0.032 3 0 "[ . 1]" 2
46 1 40 THR O 1 43 ARG N . . 3.000 2.752 2.728 2.812 . 0 0 "[ . 1]" 2
47 1 40 THR H 1 43 ARG O . . 2.000 2.021 1.813 2.125 0.125 1 0 "[ . 1]" 2
48 1 40 THR N 1 43 ARG O . . 3.000 2.868 2.748 2.978 . 0 0 "[ . 1]" 2
stop_
save_
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