NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
428342 |
2i7u   |
15021 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2i7u
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 663
_Distance_constraint_stats_list.Viol_count 279
_Distance_constraint_stats_list.Viol_total 31.345
_Distance_constraint_stats_list.Viol_max 0.147
_Distance_constraint_stats_list.Viol_rms 0.0051
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0112
_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 LYS 0.021 0.021 7 0 "[ . 1]"
1 3 LYS 0.215 0.143 5 0 "[ . 1]"
1 4 LEU 0.185 0.143 5 0 "[ . 1]"
1 5 ARG 0.020 0.019 5 0 "[ . 1]"
1 6 GLU 0.000 0.000 . 0 "[ . 1]"
1 7 GLU 0.000 0.000 . 0 "[ . 1]"
1 8 ALA 0.000 0.000 . 0 "[ . 1]"
1 9 ALA 0.000 0.000 . 0 "[ . 1]"
1 10 LYS 0.000 0.000 . 0 "[ . 1]"
1 11 LEU 0.130 0.128 3 0 "[ . 1]"
1 12 PHE 0.002 0.001 9 0 "[ . 1]"
1 13 GLU 0.022 0.021 7 0 "[ . 1]"
1 14 GLU 0.002 0.001 7 0 "[ . 1]"
1 15 TRP 0.017 0.009 10 0 "[ . 1]"
1 16 LYS 0.024 0.021 7 0 "[ . 1]"
1 17 LYS 0.000 0.000 . 0 "[ . 1]"
1 18 LEU 0.019 0.009 7 0 "[ . 1]"
1 19 ALA 0.016 0.009 7 0 "[ . 1]"
1 20 GLU 0.012 0.004 7 0 "[ . 1]"
1 21 GLU 0.000 0.000 10 0 "[ . 1]"
1 22 ALA 0.157 0.111 10 0 "[ . 1]"
1 23 ALA 0.020 0.004 7 0 "[ . 1]"
1 24 LYS 0.128 0.034 5 0 "[ . 1]"
1 25 LEU 0.161 0.034 5 0 "[ . 1]"
1 26 LEU 0.035 0.014 5 0 "[ . 1]"
1 27 GLU 0.040 0.010 5 0 "[ . 1]"
1 28 GLY 0.033 0.011 2 0 "[ . 1]"
1 29 GLY 0.000 0.000 . 0 "[ . 1]"
1 30 GLY 0.001 0.001 6 0 "[ . 1]"
1 31 GLY 0.001 0.001 10 0 "[ . 1]"
1 32 GLY 0.000 0.000 . 0 "[ . 1]"
1 33 GLY 0.000 0.000 . 0 "[ . 1]"
1 35 GLY 0.000 0.000 . 0 "[ . 1]"
1 36 GLU 0.100 0.052 6 0 "[ . 1]"
1 37 LEU 0.072 0.052 6 0 "[ . 1]"
1 38 MET 0.054 0.022 4 0 "[ . 1]"
1 39 LYS 0.018 0.014 4 0 "[ . 1]"
1 40 LEU 0.004 0.002 6 0 "[ . 1]"
1 41 CYS 0.000 0.000 . 0 "[ . 1]"
1 42 GLU 0.003 0.002 7 0 "[ . 1]"
1 43 GLU 0.001 0.001 7 0 "[ . 1]"
1 44 ALA 0.000 0.000 7 0 "[ . 1]"
1 45 ALA 0.006 0.003 7 0 "[ . 1]"
1 46 LYS 0.001 0.001 7 0 "[ . 1]"
1 47 LYS 0.000 0.000 . 0 "[ . 1]"
1 48 ALA 0.001 0.001 7 0 "[ . 1]"
1 49 GLU 0.027 0.003 6 0 "[ . 1]"
1 50 GLU 0.027 0.003 6 0 "[ . 1]"
1 51 LEU 0.001 0.001 1 0 "[ . 1]"
1 52 PHE 0.005 0.002 2 0 "[ . 1]"
1 53 LYS 0.005 0.002 2 0 "[ . 1]"
1 54 LEU 0.001 0.001 1 0 "[ . 1]"
1 55 ALA 0.000 0.000 9 0 "[ . 1]"
1 56 GLU 0.006 0.006 6 0 "[ . 1]"
1 57 GLU 0.000 0.000 . 0 "[ . 1]"
1 58 ARG 0.502 0.084 6 0 "[ . 1]"
1 59 LEU 0.427 0.061 7 0 "[ . 1]"
1 60 LYS 0.170 0.084 6 0 "[ . 1]"
1 61 LYS 0.000 0.000 . 0 "[ . 1]"
1 62 LEU 0.000 0.000 . 0 "[ . 1]"
2 2 LYS 0.030 0.008 2 0 "[ . 1]"
2 3 LYS 0.231 0.147 7 0 "[ . 1]"
2 4 LEU 0.190 0.147 7 0 "[ . 1]"
2 5 ARG 0.018 0.016 7 0 "[ . 1]"
2 6 GLU 0.000 0.000 . 0 "[ . 1]"
2 7 GLU 0.000 0.000 3 0 "[ . 1]"
2 8 ALA 0.032 0.025 9 0 "[ . 1]"
2 9 ALA 0.000 0.000 4 0 "[ . 1]"
2 10 LYS 0.026 0.025 9 0 "[ . 1]"
2 11 LEU 0.051 0.022 10 0 "[ . 1]"
2 12 PHE 0.343 0.122 10 0 "[ . 1]"
2 13 GLU 0.092 0.029 10 0 "[ . 1]"
2 14 GLU 0.025 0.010 9 0 "[ . 1]"
2 15 TRP 0.260 0.122 10 0 "[ . 1]"
2 16 LYS 0.188 0.054 8 0 "[ . 1]"
2 17 LYS 0.000 0.000 . 0 "[ . 1]"
2 18 LEU 0.059 0.034 10 0 "[ . 1]"
2 19 ALA 0.062 0.034 10 0 "[ . 1]"
2 20 GLU 0.010 0.005 10 0 "[ . 1]"
2 21 GLU 0.002 0.002 7 0 "[ . 1]"
2 22 ALA 0.019 0.013 10 0 "[ . 1]"
2 23 ALA 0.034 0.018 7 0 "[ . 1]"
2 24 LYS 0.056 0.018 7 0 "[ . 1]"
2 25 LEU 0.081 0.037 7 0 "[ . 1]"
2 26 LEU 0.048 0.037 7 0 "[ . 1]"
2 27 GLU 0.016 0.005 6 0 "[ . 1]"
2 28 GLY 0.013 0.009 4 0 "[ . 1]"
2 29 GLY 0.000 0.000 . 0 "[ . 1]"
2 30 GLY 0.000 0.000 . 0 "[ . 1]"
2 31 GLY 0.001 0.001 10 0 "[ . 1]"
2 32 GLY 0.000 0.000 . 0 "[ . 1]"
2 33 GLY 0.000 0.000 . 0 "[ . 1]"
2 35 GLY 0.000 0.000 . 0 "[ . 1]"
2 36 GLU 0.048 0.022 4 0 "[ . 1]"
2 37 LEU 0.040 0.016 1 0 "[ . 1]"
2 38 MET 0.203 0.046 6 0 "[ . 1]"
2 39 LYS 0.152 0.046 6 0 "[ . 1]"
2 40 LEU 0.004 0.004 1 0 "[ . 1]"
2 41 CYS 0.000 0.000 . 0 "[ . 1]"
2 42 GLU 0.000 0.000 . 0 "[ . 1]"
2 43 GLU 0.002 0.002 7 0 "[ . 1]"
2 44 ALA 0.000 0.000 . 0 "[ . 1]"
2 45 ALA 0.002 0.001 7 0 "[ . 1]"
2 46 LYS 0.002 0.002 7 0 "[ . 1]"
2 47 LYS 0.000 0.000 . 0 "[ . 1]"
2 48 ALA 0.001 0.001 7 0 "[ . 1]"
2 49 GLU 0.028 0.004 4 0 "[ . 1]"
2 50 GLU 0.032 0.005 6 0 "[ . 1]"
2 51 LEU 0.007 0.005 6 0 "[ . 1]"
2 52 PHE 0.006 0.001 6 0 "[ . 1]"
2 53 LYS 0.005 0.001 6 0 "[ . 1]"
2 54 LEU 0.002 0.002 6 0 "[ . 1]"
2 55 ALA 0.022 0.021 6 0 "[ . 1]"
2 56 GLU 0.002 0.002 9 0 "[ . 1]"
2 57 GLU 0.000 0.000 . 0 "[ . 1]"
2 58 ARG 0.260 0.056 6 0 "[ . 1]"
2 59 LEU 0.360 0.120 6 0 "[ . 1]"
2 60 LYS 0.195 0.120 6 0 "[ . 1]"
2 61 LYS 0.016 0.016 8 0 "[ . 1]"
2 62 LEU 0.000 0.000 . 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 10 LYS H 1 10 LYS QB . . 3.420 2.197 2.069 2.548 . 0 0 "[ . 1]" 1
2 1 10 LYS H 1 10 LYS QD . . 4.130 3.833 3.439 4.090 . 0 0 "[ . 1]" 1
3 1 10 LYS QB 1 10 LYS QE . . 4.240 3.167 2.019 3.604 . 0 0 "[ . 1]" 1
4 1 11 LEU H 1 11 LEU QB . . 3.710 2.111 2.021 2.241 . 0 0 "[ . 1]" 1
5 1 11 LEU H 1 11 LEU QD . . 4.210 3.073 2.102 3.686 . 0 0 "[ . 1]" 1
6 1 11 LEU HA 1 11 LEU QD . . 2.910 2.285 1.901 3.038 0.128 3 0 "[ . 1]" 1
7 1 13 GLU H 1 13 GLU QB . . 3.740 2.160 2.077 2.263 . 0 0 "[ . 1]" 1
8 1 14 GLU H 1 14 GLU QB . . 3.360 2.133 2.047 2.406 . 0 0 "[ . 1]" 1
9 1 14 GLU H 1 14 GLU QG . . 4.090 3.527 2.262 3.992 . 0 0 "[ . 1]" 1
10 1 14 GLU HA 1 14 GLU QG . . 3.290 2.319 2.061 2.668 . 0 0 "[ . 1]" 1
11 1 16 LYS H 1 16 LYS QB . . 3.600 2.302 2.168 2.538 . 0 0 "[ . 1]" 1
12 1 16 LYS H 1 16 LYS QD . . 4.040 3.881 3.277 4.040 0.000 10 0 "[ . 1]" 1
13 1 16 LYS QB 1 16 LYS QD . . 2.950 2.113 1.959 2.392 . 0 0 "[ . 1]" 1
14 1 20 GLU H 1 20 GLU QB . . 3.750 2.215 2.114 2.308 . 0 0 "[ . 1]" 1
15 1 20 GLU H 1 20 GLU QG . . 4.660 3.849 2.471 4.052 . 0 0 "[ . 1]" 1
16 1 21 GLU H 1 21 GLU QG . . 4.510 3.654 2.913 4.047 . 0 0 "[ . 1]" 1
17 1 23 ALA H 1 23 ALA MB . . 3.190 2.196 2.076 2.259 . 0 0 "[ . 1]" 1
18 1 24 LYS H 1 24 LYS QB . . 3.700 2.224 2.069 2.395 . 0 0 "[ . 1]" 1
19 1 24 LYS H 1 24 LYS QD . . 4.740 3.859 3.269 4.486 . 0 0 "[ . 1]" 1
20 1 24 LYS H 1 24 LYS QG . . 4.340 3.296 2.333 4.047 . 0 0 "[ . 1]" 1
21 1 24 LYS QB 1 24 LYS QE . . 4.050 3.227 2.238 3.568 . 0 0 "[ . 1]" 1
22 1 25 LEU H 1 25 LEU QB . . 3.890 2.060 2.023 2.122 . 0 0 "[ . 1]" 1
23 1 27 GLU H 1 27 GLU QB . . 3.600 2.523 2.145 2.731 . 0 0 "[ . 1]" 1
24 1 27 GLU H 1 27 GLU QG . . 3.900 2.325 1.983 3.073 . 0 0 "[ . 1]" 1
25 1 36 GLU H 1 36 GLU QB . . 3.450 2.234 2.230 2.242 . 0 0 "[ . 1]" 1
26 1 36 GLU H 1 36 GLU QG . . 4.230 3.946 3.934 3.957 . 0 0 "[ . 1]" 1
27 1 37 LEU H 1 37 LEU QB . . 3.490 2.307 2.054 2.607 . 0 0 "[ . 1]" 1
28 1 37 LEU H 1 37 LEU MD2 . . 4.520 2.988 1.920 4.170 . 0 0 "[ . 1]" 1
29 1 37 LEU H 1 37 LEU QD . . 4.170 2.570 1.914 3.323 . 0 0 "[ . 1]" 1
30 1 37 LEU HA 1 37 LEU QD . . 3.080 2.129 1.923 2.442 . 0 0 "[ . 1]" 1
31 1 39 LYS H 1 39 LYS QB . . 3.770 2.393 2.232 2.581 . 0 0 "[ . 1]" 1
32 1 39 LYS H 1 39 LYS QD . . 4.150 4.035 3.871 4.152 0.002 3 0 "[ . 1]" 1
33 1 39 LYS H 1 39 LYS QG . . 4.380 3.115 2.076 4.046 . 0 0 "[ . 1]" 1
34 1 3 LYS H 1 3 LYS QB . . 3.180 2.770 2.253 3.039 . 0 0 "[ . 1]" 1
35 1 3 LYS H 1 3 LYS QD . . 3.990 3.543 2.067 4.007 0.017 5 0 "[ . 1]" 1
36 1 3 LYS H 1 3 LYS QE . . 4.120 3.955 3.616 4.121 0.001 5 0 "[ . 1]" 1
37 1 3 LYS QB 1 3 LYS QE . . 4.270 2.840 1.983 3.558 . 0 0 "[ . 1]" 1
38 1 40 LEU H 1 40 LEU QD . . 4.740 3.115 2.349 3.704 . 0 0 "[ . 1]" 1
39 1 42 GLU H 1 42 GLU QB . . 3.840 2.230 2.131 2.248 . 0 0 "[ . 1]" 1
40 1 42 GLU H 1 42 GLU QG . . 4.460 3.951 3.785 4.004 . 0 0 "[ . 1]" 1
41 1 45 ALA H 1 45 ALA MB . . 3.670 2.108 2.040 2.235 . 0 0 "[ . 1]" 1
42 1 46 LYS H 1 46 LYS QG . . 4.380 3.907 3.636 3.989 . 0 0 "[ . 1]" 1
43 1 46 LYS HA 1 46 LYS QD . . 4.290 3.448 2.223 3.990 . 0 0 "[ . 1]" 1
44 1 47 LYS H 1 47 LYS QB . . 3.750 2.106 2.040 2.381 . 0 0 "[ . 1]" 1
45 1 47 LYS H 1 47 LYS QD . . 4.290 3.204 2.707 4.208 . 0 0 "[ . 1]" 1
46 1 47 LYS QB 1 47 LYS QD . . 3.500 2.143 1.962 2.326 . 0 0 "[ . 1]" 1
47 1 49 GLU H 1 49 GLU QB . . 3.920 2.169 2.052 2.430 . 0 0 "[ . 1]" 1
48 1 4 LEU H 1 4 LEU HG . . 3.740 2.434 1.964 2.732 . 0 0 "[ . 1]" 1
49 1 4 LEU H 1 4 LEU QB . . 3.430 2.866 2.349 3.451 0.021 5 0 "[ . 1]" 1
50 1 4 LEU QB 1 4 LEU QD . . 2.750 1.787 1.758 1.843 . 0 0 "[ . 1]" 1
51 1 50 GLU H 1 50 GLU QB . . 3.720 2.309 2.181 2.500 . 0 0 "[ . 1]" 1
52 1 50 GLU H 1 50 GLU QG . . 3.960 3.203 2.191 3.959 . 0 0 "[ . 1]" 1
53 1 51 LEU H 1 51 LEU QB . . 3.760 2.101 2.029 2.263 . 0 0 "[ . 1]" 1
54 1 51 LEU H 1 51 LEU QD . . 4.010 3.149 2.681 3.611 . 0 0 "[ . 1]" 1
55 1 56 GLU H 1 56 GLU QG . . 4.890 3.905 3.548 4.050 . 0 0 "[ . 1]" 1
56 1 57 GLU H 1 57 GLU QB . . 3.580 2.173 2.071 2.479 . 0 0 "[ . 1]" 1
57 1 58 ARG H 1 58 ARG HB3 . . 3.990 3.554 3.352 3.662 . 0 0 "[ . 1]" 1
58 1 58 ARG H 1 58 ARG QB . . 3.640 2.329 2.126 2.600 . 0 0 "[ . 1]" 1
59 1 58 ARG H 1 58 ARG QG . . 4.050 2.686 2.213 3.389 . 0 0 "[ . 1]" 1
60 1 58 ARG HA 1 58 ARG QD . . 4.470 2.809 2.057 4.010 . 0 0 "[ . 1]" 1
61 1 58 ARG HA 1 58 ARG QG . . 3.150 2.557 2.350 2.800 . 0 0 "[ . 1]" 1
62 1 58 ARG QB 1 58 ARG QD . . 3.370 2.199 2.007 2.717 . 0 0 "[ . 1]" 1
63 1 5 ARG H 1 5 ARG HB2 . . 3.300 2.289 2.060 2.707 . 0 0 "[ . 1]" 1
64 1 5 ARG H 1 5 ARG QB . . 3.230 2.185 2.039 2.360 . 0 0 "[ . 1]" 1
65 1 5 ARG H 1 5 ARG QD . . 4.430 3.307 1.974 4.126 . 0 0 "[ . 1]" 1
66 1 5 ARG HA 1 5 ARG QD . . 3.950 3.417 2.458 3.917 . 0 0 "[ . 1]" 1
67 1 5 ARG HA 1 5 ARG QG . . 3.630 2.242 2.022 2.513 . 0 0 "[ . 1]" 1
68 1 5 ARG HB2 1 5 ARG QD . . 3.820 2.454 2.000 3.208 . 0 0 "[ . 1]" 1
69 1 60 LYS H 1 60 LYS QB . . 3.440 2.825 2.045 3.341 . 0 0 "[ . 1]" 1
70 1 60 LYS QB 1 60 LYS QE . . 4.510 3.232 2.287 3.636 . 0 0 "[ . 1]" 1
71 1 61 LYS H 1 61 LYS HB2 . . 3.970 2.992 2.187 3.943 . 0 0 "[ . 1]" 1
72 1 61 LYS H 1 61 LYS HB3 . . 3.800 3.120 2.508 3.618 . 0 0 "[ . 1]" 1
73 1 61 LYS H 1 61 LYS QB . . 3.630 2.581 2.143 3.190 . 0 0 "[ . 1]" 1
74 1 61 LYS H 1 61 LYS QD . . 4.560 4.010 2.350 4.516 . 0 0 "[ . 1]" 1
75 1 61 LYS HA 1 61 LYS QD . . 4.930 3.982 3.578 4.264 . 0 0 "[ . 1]" 1
76 1 61 LYS HB3 1 61 LYS QE . . 4.730 3.686 2.087 4.141 . 0 0 "[ . 1]" 1
77 1 61 LYS QB 1 61 LYS QE . . 4.540 3.246 2.055 3.659 . 0 0 "[ . 1]" 1
78 1 62 LEU H 1 62 LEU HG . . 4.750 3.922 2.655 4.644 . 0 0 "[ . 1]" 1
79 1 62 LEU HA 1 62 LEU QD . . 3.710 2.632 2.160 3.045 . 0 0 "[ . 1]" 1
80 1 6 GLU H 1 6 GLU QB . . 3.730 2.260 2.041 2.589 . 0 0 "[ . 1]" 1
81 1 6 GLU HA 1 6 GLU QG . . 3.370 2.364 2.055 3.326 . 0 0 "[ . 1]" 1
82 1 7 GLU H 1 7 GLU QB . . 3.910 2.179 2.070 2.433 . 0 0 "[ . 1]" 1
83 1 7 GLU H 1 7 GLU QG . . 4.330 3.214 2.261 4.020 . 0 0 "[ . 1]" 1
84 1 10 LYS QB 1 11 LEU H . . 4.380 2.811 2.581 3.505 . 0 0 "[ . 1]" 1
85 1 11 LEU H 1 12 PHE H . . 3.500 2.708 2.562 2.756 . 0 0 "[ . 1]" 1
86 1 11 LEU HA 1 12 PHE H . . 3.500 3.492 3.481 3.501 0.001 9 0 "[ . 1]" 1
87 1 12 PHE HB3 1 13 GLU HA . . 4.310 4.132 4.035 4.245 . 0 0 "[ . 1]" 1
88 1 12 PHE QB 1 13 GLU HA . . 4.220 3.893 3.845 3.942 . 0 0 "[ . 1]" 1
89 1 13 GLU H 1 14 GLU H . . 3.500 2.525 2.460 2.591 . 0 0 "[ . 1]" 1
90 1 13 GLU QB 1 14 GLU H . . 4.130 2.782 2.720 2.890 . 0 0 "[ . 1]" 1
91 1 13 GLU QG 1 14 GLU HA . . 5.580 4.831 4.374 5.507 . 0 0 "[ . 1]" 1
92 1 14 GLU QB 1 15 TRP HA . . 4.040 3.772 3.692 3.942 . 0 0 "[ . 1]" 1
93 1 15 TRP HB2 1 16 LYS H . . 4.030 2.421 2.286 2.614 . 0 0 "[ . 1]" 1
94 1 15 TRP HB3 1 16 LYS H . . 3.730 3.642 3.490 3.730 . 0 0 "[ . 1]" 1
95 1 15 TRP QB 1 16 LYS H . . 3.670 2.387 2.257 2.565 . 0 0 "[ . 1]" 1
96 1 16 LYS H 1 17 LYS H . . 3.610 2.660 2.543 2.765 . 0 0 "[ . 1]" 1
97 1 16 LYS QB 1 17 LYS H . . 3.980 2.883 2.737 3.521 . 0 0 "[ . 1]" 1
98 1 17 LYS QB 1 18 LEU H . . 4.380 2.390 2.311 2.517 . 0 0 "[ . 1]" 1
99 1 18 LEU H 1 19 ALA H . . 3.500 2.475 2.446 2.574 . 0 0 "[ . 1]" 1
100 1 18 LEU HA 1 19 ALA H . . 3.500 3.492 3.463 3.509 0.009 7 0 "[ . 1]" 1
101 1 18 LEU QB 1 19 ALA H . . 4.400 2.791 2.720 2.943 . 0 0 "[ . 1]" 1
102 1 18 LEU QB 1 19 ALA HA . . 5.250 3.889 3.858 3.911 . 0 0 "[ . 1]" 1
103 1 19 ALA H 1 20 GLU H . . 3.420 2.686 2.636 2.736 . 0 0 "[ . 1]" 1
104 1 19 ALA MB 1 20 GLU H . . 3.760 2.551 2.479 2.653 . 0 0 "[ . 1]" 1
105 1 20 GLU H 1 21 GLU H . . 4.230 2.631 2.535 2.738 . 0 0 "[ . 1]" 1
106 1 20 GLU QB 1 21 GLU H . . 3.730 2.604 2.418 2.830 . 0 0 "[ . 1]" 1
107 1 20 GLU QG 1 21 GLU H . . 4.380 3.989 3.637 4.278 . 0 0 "[ . 1]" 1
108 1 21 GLU H 1 22 ALA H . . 3.820 2.551 2.472 2.624 . 0 0 "[ . 1]" 1
109 1 21 GLU QB 1 22 ALA H . . 4.290 2.832 2.772 2.892 . 0 0 "[ . 1]" 1
110 1 22 ALA H 1 23 ALA H . . 4.250 2.541 2.504 2.580 . 0 0 "[ . 1]" 1
111 1 22 ALA HA 1 23 ALA H . . 3.500 3.498 3.492 3.504 0.004 7 0 "[ . 1]" 1
112 1 22 ALA MB 1 23 ALA H . . 4.520 2.757 2.725 2.849 . 0 0 "[ . 1]" 1
113 1 23 ALA H 1 24 LYS H . . 3.910 2.565 2.442 2.728 . 0 0 "[ . 1]" 1
114 1 23 ALA HA 1 24 LYS H . . 3.500 3.496 3.487 3.501 0.001 2 0 "[ . 1]" 1
115 1 23 ALA MB 1 24 LYS H . . 4.520 2.761 2.721 2.860 . 0 0 "[ . 1]" 1
116 1 24 LYS H 1 25 LEU H . . 3.560 2.542 2.480 2.631 . 0 0 "[ . 1]" 1
117 1 24 LYS HA 1 25 LEU H . . 3.500 3.507 3.493 3.534 0.034 5 0 "[ . 1]" 1
118 1 24 LYS QB 1 25 LEU H . . 4.100 2.740 2.642 2.810 . 0 0 "[ . 1]" 1
119 1 24 LYS QD 1 25 LEU H . . 4.940 4.750 4.467 4.940 0.000 3 0 "[ . 1]" 1
120 1 24 LYS QG 1 25 LEU H . . 4.330 4.281 4.171 4.332 0.002 3 0 "[ . 1]" 1
121 1 25 LEU H 1 26 LEU H . . 5.220 2.515 2.456 2.623 . 0 0 "[ . 1]" 1
122 1 25 LEU HA 1 26 LEU H . . 3.500 3.500 3.490 3.514 0.014 5 0 "[ . 1]" 1
123 1 25 LEU QB 1 26 LEU H . . 4.380 2.829 2.779 2.878 . 0 0 "[ . 1]" 1
124 1 26 LEU H 1 27 GLU H . . 4.090 2.480 2.395 2.617 . 0 0 "[ . 1]" 1
125 1 26 LEU QB 1 27 GLU H . . 5.110 2.810 2.687 2.946 . 0 0 "[ . 1]" 1
126 1 27 GLU H 1 28 GLY H . . 3.060 2.374 2.162 2.591 . 0 0 "[ . 1]" 1
127 1 27 GLU HA 1 28 GLY H . . 3.500 3.352 3.067 3.473 . 0 0 "[ . 1]" 1
128 1 27 GLU QB 1 28 GLY H . . 4.210 3.579 2.908 3.995 . 0 0 "[ . 1]" 1
129 1 27 GLU QG 1 28 GLY H . . 4.880 3.064 2.126 4.568 . 0 0 "[ . 1]" 1
130 1 28 GLY H 1 29 GLY H . . 3.710 3.155 2.266 3.674 . 0 0 "[ . 1]" 1
131 1 28 GLY H 1 29 GLY QA . . 5.390 4.463 4.163 4.785 . 0 0 "[ . 1]" 1
132 1 28 GLY QA 1 29 GLY H . . 3.340 2.555 2.307 2.828 . 0 0 "[ . 1]" 1
133 1 29 GLY QA 1 30 GLY H . . 4.380 2.722 2.482 2.872 . 0 0 "[ . 1]" 1
134 1 2 LYS HB2 1 3 LYS H . . 4.100 3.489 1.942 4.121 0.021 7 0 "[ . 1]" 1
135 1 2 LYS HB3 1 3 LYS H . . 4.100 3.271 2.471 4.015 . 0 0 "[ . 1]" 1
136 1 2 LYS QB 1 3 LYS H . . 4.260 2.797 1.932 3.395 . 0 0 "[ . 1]" 1
137 1 30 GLY QA 1 31 GLY H . . 2.860 2.359 2.176 2.713 . 0 0 "[ . 1]" 1
138 1 31 GLY QA 1 32 GLY H . . 3.240 2.290 2.118 2.480 . 0 0 "[ . 1]" 1
139 1 32 GLY QA 1 33 GLY H . . 3.140 2.393 2.114 2.871 . 0 0 "[ . 1]" 1
140 1 35 GLY QA 1 36 GLU H . . 4.380 2.351 2.111 2.770 . 0 0 "[ . 1]" 1
141 1 36 GLU H 1 37 LEU H . . 3.380 2.566 2.404 2.738 . 0 0 "[ . 1]" 1
142 1 36 GLU HA 1 37 LEU H . . 3.500 3.498 3.476 3.552 0.052 6 0 "[ . 1]" 1
143 1 36 GLU QB 1 37 LEU H . . 3.920 2.790 2.505 2.893 . 0 0 "[ . 1]" 1
144 1 36 GLU QB 1 37 LEU QB . . 4.950 4.601 4.199 4.896 . 0 0 "[ . 1]" 1
145 1 36 GLU QB 1 37 LEU QD . . 4.370 3.492 2.853 4.321 . 0 0 "[ . 1]" 1
146 1 36 GLU QG 1 37 LEU H . . 3.780 3.566 3.253 3.630 . 0 0 "[ . 1]" 1
147 1 36 GLU QG 1 37 LEU HA . . 3.510 3.483 3.274 3.520 0.010 3 0 "[ . 1]" 1
148 1 37 LEU H 1 38 MET H . . 3.240 2.726 2.674 2.762 . 0 0 "[ . 1]" 1
149 1 37 LEU H 1 38 MET QB . . 5.210 4.687 4.322 4.970 . 0 0 "[ . 1]" 1
150 1 37 LEU HA 1 38 MET H . . 3.500 3.491 3.484 3.504 0.004 6 0 "[ . 1]" 1
151 1 37 LEU QB 1 38 MET H . . 4.200 2.808 2.748 2.881 . 0 0 "[ . 1]" 1
152 1 38 MET H 1 39 LYS H . . 3.500 2.522 2.433 2.763 . 0 0 "[ . 1]" 1
153 1 38 MET HA 1 39 LYS H . . 3.500 3.495 3.477 3.514 0.014 4 0 "[ . 1]" 1
154 1 38 MET QB 1 39 LYS H . . 4.370 2.939 2.716 3.563 . 0 0 "[ . 1]" 1
155 1 39 LYS H 1 40 LEU H . . 4.150 2.484 2.440 2.631 . 0 0 "[ . 1]" 1
156 1 39 LYS QG 1 40 LEU H . . 3.960 3.920 3.833 3.961 0.001 3 0 "[ . 1]" 1
157 1 3 LYS H 1 4 LEU H . . 3.930 2.192 1.903 2.689 . 0 0 "[ . 1]" 1
158 1 3 LYS QB 1 4 LEU H . . 3.830 3.347 2.421 3.973 0.143 5 0 "[ . 1]" 1
159 1 40 LEU H 1 41 CYS H . . 4.350 2.756 2.588 2.870 . 0 0 "[ . 1]" 1
160 1 40 LEU QB 1 41 CYS H . . 4.180 2.611 2.365 2.938 . 0 0 "[ . 1]" 1
161 1 41 CYS H 1 42 GLU H . . 4.230 2.580 2.456 2.655 . 0 0 "[ . 1]" 1
162 1 42 GLU H 1 43 GLU H . . 4.140 2.680 2.584 2.789 . 0 0 "[ . 1]" 1
163 1 42 GLU QB 1 43 GLU H . . 3.980 2.710 2.484 2.828 . 0 0 "[ . 1]" 1
164 1 43 GLU H 1 44 ALA H . . 3.500 2.769 2.678 2.868 . 0 0 "[ . 1]" 1
165 1 43 GLU QB 1 44 ALA H . . 4.380 2.578 2.438 2.805 . 0 0 "[ . 1]" 1
166 1 44 ALA H 1 45 ALA H . . 4.340 2.705 2.533 2.777 . 0 0 "[ . 1]" 1
167 1 44 ALA MB 1 45 ALA H . . 3.150 2.596 2.382 2.795 . 0 0 "[ . 1]" 1
168 1 44 ALA MB 1 45 ALA HA . . 3.790 3.753 3.701 3.783 . 0 0 "[ . 1]" 1
169 1 45 ALA H 1 46 LYS H . . 4.450 2.513 2.438 2.614 . 0 0 "[ . 1]" 1
170 1 45 ALA HA 1 46 LYS H . . 3.500 3.470 3.461 3.483 . 0 0 "[ . 1]" 1
171 1 46 LYS H 1 47 LYS H . . 3.890 2.612 2.511 2.740 . 0 0 "[ . 1]" 1
172 1 46 LYS QB 1 47 LYS H . . 4.380 2.651 2.362 2.832 . 0 0 "[ . 1]" 1
173 1 47 LYS H 1 48 ALA H . . 3.500 2.655 2.558 2.803 . 0 0 "[ . 1]" 1
174 1 47 LYS QB 1 48 ALA H . . 4.390 2.830 2.560 2.980 . 0 0 "[ . 1]" 1
175 1 47 LYS QB 1 48 ALA HA . . 4.090 3.850 3.762 4.057 . 0 0 "[ . 1]" 1
176 1 48 ALA MB 1 49 GLU H . . 4.720 2.757 2.563 2.911 . 0 0 "[ . 1]" 1
177 1 49 GLU H 1 50 GLU H . . 3.950 2.508 2.471 2.559 . 0 0 "[ . 1]" 1
178 1 49 GLU HA 1 50 GLU H . . 3.500 3.503 3.502 3.503 0.003 6 0 "[ . 1]" 1
179 1 49 GLU QB 1 50 GLU H . . 4.160 2.788 2.731 2.853 . 0 0 "[ . 1]" 1
180 1 49 GLU QG 1 50 GLU H . . 4.640 4.310 3.947 4.559 . 0 0 "[ . 1]" 1
181 1 4 LEU H 1 5 ARG H . . 4.300 2.599 1.934 3.792 . 0 0 "[ . 1]" 1
182 1 4 LEU HG 1 5 ARG H . . 4.630 2.730 2.020 4.163 . 0 0 "[ . 1]" 1
183 1 4 LEU QD 1 5 ARG H . . 3.920 3.132 2.771 3.873 . 0 0 "[ . 1]" 1
184 1 4 LEU QD 1 5 ARG HB2 . . 4.610 4.066 3.479 4.611 0.001 5 0 "[ . 1]" 1
185 1 50 GLU H 1 51 LEU H . . 3.710 2.449 2.374 2.528 . 0 0 "[ . 1]" 1
186 1 50 GLU H 1 51 LEU QB . . 4.650 4.170 4.021 4.320 . 0 0 "[ . 1]" 1
187 1 50 GLU HA 1 51 LEU H . . 3.500 3.490 3.475 3.499 . 0 0 "[ . 1]" 1
188 1 50 GLU QB 1 51 LEU H . . 4.380 2.789 2.743 2.846 . 0 0 "[ . 1]" 1
189 1 50 GLU QG 1 51 LEU H . . 4.250 4.163 4.003 4.234 . 0 0 "[ . 1]" 1
190 1 52 PHE HA 1 53 LYS H . . 3.500 3.500 3.500 3.502 0.002 2 0 "[ . 1]" 1
191 1 52 PHE HB2 1 53 LYS H . . 3.500 3.400 3.286 3.500 0.000 9 0 "[ . 1]" 1
192 1 53 LYS H 1 54 LEU H . . 4.020 2.713 2.589 2.806 . 0 0 "[ . 1]" 1
193 1 53 LYS QB 1 54 LEU H . . 4.110 2.554 2.328 2.684 . 0 0 "[ . 1]" 1
194 1 54 LEU H 1 55 ALA H . . 3.370 2.525 2.416 2.627 . 0 0 "[ . 1]" 1
195 1 55 ALA H 1 56 GLU H . . 3.650 2.651 2.518 2.761 . 0 0 "[ . 1]" 1
196 1 55 ALA HA 1 56 GLU H . . 3.500 3.475 3.459 3.500 . 9 0 "[ . 1]" 1
197 1 55 ALA MB 1 56 GLU H . . 4.210 2.877 2.758 2.968 . 0 0 "[ . 1]" 1
198 1 56 GLU H 1 57 GLU H . . 3.550 2.610 2.448 2.858 . 0 0 "[ . 1]" 1
199 1 56 GLU QB 1 57 GLU H . . 3.280 2.565 2.303 2.879 . 0 0 "[ . 1]" 1
200 1 57 GLU H 1 58 ARG H . . 3.780 2.442 2.417 2.534 . 0 0 "[ . 1]" 1
201 1 57 GLU QB 1 58 ARG H . . 4.010 2.947 2.886 3.031 . 0 0 "[ . 1]" 1
202 1 58 ARG H 1 59 LEU H . . 3.450 2.697 2.243 3.024 . 0 0 "[ . 1]" 1
203 1 58 ARG HA 1 59 LEU H . . 3.500 3.538 3.502 3.561 0.061 7 0 "[ . 1]" 1
204 1 58 ARG HB2 1 59 LEU H . . 4.310 2.442 2.053 2.841 . 0 0 "[ . 1]" 1
205 1 58 ARG QB 1 59 LEU H . . 3.880 2.313 2.006 2.748 . 0 0 "[ . 1]" 1
206 1 58 ARG QG 1 59 LEU H . . 4.510 3.982 3.815 4.250 . 0 0 "[ . 1]" 1
207 1 59 LEU QB 1 60 LYS H . . 3.860 3.207 2.584 3.899 0.039 6 0 "[ . 1]" 1
208 1 5 ARG QB 1 6 GLU H . . 3.800 2.534 2.308 2.902 . 0 0 "[ . 1]" 1
209 1 60 LYS HA 1 61 LYS H . . 3.540 2.408 2.144 2.870 . 0 0 "[ . 1]" 1
210 1 60 LYS QB 1 61 LYS H . . 4.670 3.275 1.922 4.004 . 0 0 "[ . 1]" 1
211 1 6 GLU H 1 7 GLU H . . 3.600 2.654 2.492 2.852 . 0 0 "[ . 1]" 1
212 1 6 GLU QB 1 7 GLU H . . 4.280 2.751 2.354 3.561 . 0 0 "[ . 1]" 1
213 1 7 GLU QB 1 8 ALA H . . 4.250 2.651 2.303 2.882 . 0 0 "[ . 1]" 1
214 1 8 ALA H 1 9 ALA H . . 3.620 2.758 2.551 2.924 . 0 0 "[ . 1]" 1
215 1 8 ALA MB 1 9 ALA H . . 3.890 2.528 2.312 2.707 . 0 0 "[ . 1]" 1
216 1 9 ALA H 1 10 LYS H . . 4.130 2.700 2.534 2.811 . 0 0 "[ . 1]" 1
217 1 9 ALA MB 1 10 LYS H . . 4.000 2.718 2.502 2.802 . 0 0 "[ . 1]" 1
218 1 11 LEU HA 1 13 GLU H . . 4.400 3.912 3.732 4.401 0.001 7 0 "[ . 1]" 1
219 1 13 GLU QB 1 15 TRP H . . 6.190 4.849 4.500 5.005 . 0 0 "[ . 1]" 1
220 1 14 GLU H 1 16 LYS H . . 4.510 4.427 4.308 4.511 0.001 7 0 "[ . 1]" 1
221 1 15 TRP HA 1 17 LYS H . . 4.300 4.112 3.872 4.296 . 0 0 "[ . 1]" 1
222 1 17 LYS H 1 19 ALA H . . 4.350 3.908 3.842 3.953 . 0 0 "[ . 1]" 1
223 1 17 LYS QB 1 19 ALA H . . 5.060 4.416 4.328 4.477 . 0 0 "[ . 1]" 1
224 1 18 LEU H 1 20 GLU H . . 4.430 4.254 4.206 4.351 . 0 0 "[ . 1]" 1
225 1 18 LEU HA 1 20 GLU H . . 4.370 4.362 4.309 4.374 0.004 7 0 "[ . 1]" 1
226 1 19 ALA H 1 21 GLU H . . 4.250 4.123 3.963 4.250 0.000 10 0 "[ . 1]" 1
227 1 19 ALA HA 1 21 GLU H . . 4.680 4.453 4.219 4.617 . 0 0 "[ . 1]" 1
228 1 21 GLU HA 1 23 ALA H . . 4.220 4.139 4.089 4.193 . 0 0 "[ . 1]" 1
229 1 23 ALA HA 1 25 LEU H . . 4.870 4.226 4.048 4.408 . 0 0 "[ . 1]" 1
230 1 23 ALA MB 1 25 LEU H . . 5.500 4.545 4.497 4.670 . 0 0 "[ . 1]" 1
231 1 24 LYS H 1 26 LEU H . . 4.610 4.018 3.962 4.092 . 0 0 "[ . 1]" 1
232 1 25 LEU H 1 27 GLU QG . . 5.880 4.652 4.263 5.871 . 0 0 "[ . 1]" 1
233 1 28 GLY QA 1 30 GLY H . . 4.240 3.986 3.687 4.241 0.001 6 0 "[ . 1]" 1
234 1 2 LYS HA 1 4 LEU H . . 4.180 3.933 3.414 4.180 . 0 0 "[ . 1]" 1
235 1 36 GLU HA 1 38 MET H . . 4.570 3.854 3.721 4.099 . 0 0 "[ . 1]" 1
236 1 36 GLU QG 1 38 MET H . . 4.820 4.802 4.680 4.842 0.022 4 0 "[ . 1]" 1
237 1 37 LEU QB 1 39 LYS H . . 5.050 4.667 4.595 4.780 . 0 0 "[ . 1]" 1
238 1 3 LYS H 1 5 ARG H . . 4.940 3.745 2.732 4.742 . 0 0 "[ . 1]" 1
239 1 3 LYS H 1 5 ARG HB2 . . 5.500 4.788 3.619 5.519 0.019 5 0 "[ . 1]" 1
240 1 44 ALA HA 1 46 LYS H . . 4.200 4.147 4.074 4.196 . 0 0 "[ . 1]" 1
241 1 44 ALA MB 1 46 LYS H . . 5.500 4.330 4.225 4.409 . 0 0 "[ . 1]" 1
242 1 46 LYS H 1 48 ALA H . . 4.390 4.090 3.842 4.249 . 0 0 "[ . 1]" 1
243 1 46 LYS QB 1 48 ALA H . . 4.920 4.629 4.489 4.779 . 0 0 "[ . 1]" 1
244 1 48 ALA HA 1 50 GLU H . . 4.820 4.252 4.132 4.444 . 0 0 "[ . 1]" 1
245 1 49 GLU QB 1 51 LEU H . . 5.500 4.663 4.628 4.692 . 0 0 "[ . 1]" 1
246 1 54 LEU H 1 56 GLU H . . 4.090 3.924 3.787 4.077 . 0 0 "[ . 1]" 1
247 1 56 GLU H 1 58 ARG H . . 3.850 3.815 3.682 3.856 0.006 6 0 "[ . 1]" 1
248 1 58 ARG H 1 60 LYS H . . 3.920 3.668 3.332 3.944 0.024 7 0 "[ . 1]" 1
249 1 58 ARG HA 1 60 LYS H . . 4.500 4.247 3.675 4.584 0.084 6 0 "[ . 1]" 1
250 1 58 ARG HB2 1 60 LYS H . . 4.830 4.590 3.745 4.835 0.005 10 0 "[ . 1]" 1
251 1 5 ARG HA 1 7 GLU H . . 4.460 4.345 4.065 4.452 . 0 0 "[ . 1]" 1
252 1 8 ALA H 1 10 LYS H . . 4.190 4.094 3.931 4.189 . 0 0 "[ . 1]" 1
253 1 9 ALA H 1 11 LEU QB . . 5.210 4.833 4.546 5.151 . 0 0 "[ . 1]" 1
254 1 11 LEU HA 1 14 GLU H . . 3.400 3.248 3.154 3.400 . 0 0 "[ . 1]" 1
255 1 11 LEU QD 1 14 GLU QB . . 5.930 2.749 2.056 4.075 . 0 0 "[ . 1]" 1
256 1 13 GLU HA 1 16 LYS H . . 3.500 3.401 3.300 3.521 0.021 7 0 "[ . 1]" 1
257 1 15 TRP HA 1 18 LEU H . . 4.040 3.724 3.471 3.963 . 0 0 "[ . 1]" 1
258 1 18 LEU HA 1 21 GLU H . . 3.500 3.404 3.284 3.499 . 0 0 "[ . 1]" 1
259 1 19 ALA HA 1 22 ALA H . . 3.500 3.493 3.455 3.502 0.002 3 0 "[ . 1]" 1
260 1 19 ALA MB 1 22 ALA H . . 5.030 4.556 4.531 4.575 . 0 0 "[ . 1]" 1
261 1 20 GLU HA 1 23 ALA H . . 3.500 3.496 3.478 3.503 0.003 10 0 "[ . 1]" 1
262 1 21 GLU HA 1 24 LYS H . . 4.590 3.494 3.337 3.782 . 0 0 "[ . 1]" 1
263 1 23 ALA HA 1 26 LEU H . . 4.180 3.417 3.247 3.500 . 0 0 "[ . 1]" 1
264 1 23 ALA HA 1 26 LEU QB . . 4.280 2.731 2.532 2.984 . 0 0 "[ . 1]" 1
265 1 23 ALA MB 1 26 LEU H . . 5.500 4.567 4.416 4.643 . 0 0 "[ . 1]" 1
266 1 24 LYS HA 1 27 GLU H . . 3.500 3.441 3.349 3.505 0.005 2 0 "[ . 1]" 1
267 1 24 LYS QB 1 27 GLU H . . 4.920 4.911 4.844 4.930 0.010 5 0 "[ . 1]" 1
268 1 25 LEU HA 1 28 GLY H . . 3.500 3.443 3.297 3.511 0.011 2 0 "[ . 1]" 1
269 1 35 GLY QA 1 38 MET H . . 4.380 3.519 3.383 3.649 . 0 0 "[ . 1]" 1
270 1 36 GLU QG 1 39 LYS QD . . 5.720 4.128 2.573 5.687 . 0 0 "[ . 1]" 1
271 1 37 LEU HA 1 40 LEU H . . 3.500 3.400 3.028 3.502 0.002 6 0 "[ . 1]" 1
272 1 39 LYS HA 1 42 GLU H . . 3.500 3.379 3.246 3.501 0.001 7 0 "[ . 1]" 1
273 1 41 CYS HA 1 44 ALA MB . . 4.440 3.174 2.685 3.513 . 0 0 "[ . 1]" 1
274 1 42 GLU QG 1 45 ALA H . . 4.720 4.560 4.396 4.722 0.002 7 0 "[ . 1]" 1
275 1 43 GLU HA 1 46 LYS H . . 3.500 3.405 3.244 3.501 0.001 7 0 "[ . 1]" 1
276 1 44 ALA HA 1 47 LYS H . . 4.630 3.691 3.500 3.916 . 0 0 "[ . 1]" 1
277 1 44 ALA HA 1 47 LYS QB . . 5.040 3.213 2.905 3.560 . 0 0 "[ . 1]" 1
278 1 45 ALA HA 1 48 ALA H . . 3.500 3.464 3.381 3.501 0.001 7 0 "[ . 1]" 1
279 1 46 LYS HA 1 49 GLU H . . 3.500 3.410 3.351 3.500 . 0 0 "[ . 1]" 1
280 1 47 LYS HA 1 50 GLU H . . 3.500 3.384 3.287 3.475 . 0 0 "[ . 1]" 1
281 1 51 LEU HA 1 54 LEU H . . 3.400 3.361 3.271 3.401 0.001 1 0 "[ . 1]" 1
282 1 52 PHE HA 1 55 ALA H . . 3.500 3.411 3.266 3.500 . 0 0 "[ . 1]" 1
283 1 54 LEU HA 1 57 GLU H . . 4.360 3.451 3.176 3.755 . 0 0 "[ . 1]" 1
284 1 55 ALA HA 1 58 ARG H . . 3.500 3.326 3.123 3.477 . 0 0 "[ . 1]" 1
285 1 5 ARG HA 1 8 ALA H . . 4.190 3.583 3.227 4.064 . 0 0 "[ . 1]" 1
286 1 8 ALA HA 1 11 LEU H . . 3.500 3.332 3.261 3.437 . 0 0 "[ . 1]" 1
287 1 8 ALA HA 1 11 LEU QB . . 4.210 2.513 2.196 2.817 . 0 0 "[ . 1]" 1
288 1 15 TRP HA 1 19 ALA H . . 4.490 4.483 4.453 4.492 0.002 7 0 "[ . 1]" 1
289 1 18 LEU HA 1 22 ALA H . . 5.000 4.196 4.102 4.280 . 0 0 "[ . 1]" 1
290 1 18 LEU QB 1 22 ALA H . . 4.770 4.682 4.588 4.769 . 0 0 "[ . 1]" 1
291 1 19 ALA HA 1 23 ALA H . . 4.640 4.539 4.336 4.641 0.001 7 0 "[ . 1]" 1
292 1 22 ALA MB 1 26 LEU QD . . 4.880 3.938 2.795 4.671 . 0 0 "[ . 1]" 1
293 1 23 ALA HA 1 27 GLU H . . 4.430 4.361 4.183 4.433 0.003 2 0 "[ . 1]" 1
294 1 36 GLU QB 1 40 LEU QD . . 5.580 4.363 3.774 4.966 . 0 0 "[ . 1]" 1
295 1 36 GLU QG 1 40 LEU H . . 4.390 3.790 3.515 4.115 . 0 0 "[ . 1]" 1
296 1 36 GLU QG 1 40 LEU QD . . 3.680 2.759 2.058 3.577 . 0 0 "[ . 1]" 1
297 1 20 GLU H 1 45 ALA MB . . 4.600 4.432 4.028 4.603 0.003 7 0 "[ . 1]" 1
298 1 23 ALA MB 1 38 MET QB . . 3.880 3.788 3.582 3.879 . 0 0 "[ . 1]" 1
299 1 26 LEU HA 1 37 LEU QD . . 5.100 4.173 3.181 5.079 . 0 0 "[ . 1]" 1
300 1 31 GLY H 1 38 MET ME . . 5.500 4.853 3.346 5.501 0.001 10 0 "[ . 1]" 1
301 1 31 GLY QA 1 38 MET ME . . 4.270 3.273 2.013 4.077 . 0 0 "[ . 1]" 1
302 1 32 GLY H 1 38 MET ME . . 5.490 3.974 2.185 5.488 . 0 0 "[ . 1]" 1
303 1 5 ARG HA 1 59 LEU QB . . 4.710 4.208 3.555 4.709 . 0 0 "[ . 1]" 1
304 1 5 ARG HB2 1 59 LEU QB . . 4.920 4.369 3.750 4.895 . 0 0 "[ . 1]" 1
305 1 5 ARG HB2 1 59 LEU QD . . 4.940 4.062 2.722 4.905 . 0 0 "[ . 1]" 1
306 1 5 ARG HB3 1 59 LEU QD . . 4.980 3.481 2.210 4.373 . 0 0 "[ . 1]" 1
307 1 5 ARG QB 1 59 LEU QB . . 3.980 3.213 2.185 3.926 . 0 0 "[ . 1]" 1
308 1 5 ARG QG 1 59 LEU HA . . 4.590 3.693 2.652 4.590 . 0 0 "[ . 1]" 1
309 1 8 ALA MB 1 59 LEU QD . . 3.220 2.566 1.888 3.018 . 0 0 "[ . 1]" 1
310 1 9 ALA H 1 59 LEU QD . . 4.460 3.581 3.129 4.135 . 0 0 "[ . 1]" 1
311 1 9 ALA MB 1 59 LEU QD . . 3.440 3.207 2.458 3.415 . 0 0 "[ . 1]" 1
312 2 10 LYS H 2 10 LYS QB . . 3.420 2.236 2.070 2.373 . 0 0 "[ . 1]" 1
313 2 10 LYS H 2 10 LYS QD . . 4.130 3.870 3.383 4.130 . 0 0 "[ . 1]" 1
314 2 10 LYS QB 2 10 LYS QE . . 4.240 3.046 2.233 3.650 . 0 0 "[ . 1]" 1
315 2 11 LEU H 2 11 LEU QB . . 3.710 2.099 2.026 2.232 . 0 0 "[ . 1]" 1
316 2 11 LEU H 2 11 LEU QD . . 4.210 3.000 2.098 3.662 . 0 0 "[ . 1]" 1
317 2 11 LEU HA 2 11 LEU QD . . 2.910 2.327 1.964 2.644 . 0 0 "[ . 1]" 1
318 2 13 GLU H 2 13 GLU QB . . 3.740 2.126 2.056 2.254 . 0 0 "[ . 1]" 1
319 2 14 GLU H 2 14 GLU QB . . 3.360 2.291 2.045 2.570 . 0 0 "[ . 1]" 1
320 2 14 GLU H 2 14 GLU QG . . 4.090 2.991 1.948 4.013 . 0 0 "[ . 1]" 1
321 2 14 GLU HA 2 14 GLU QG . . 3.290 2.550 2.109 3.052 . 0 0 "[ . 1]" 1
322 2 16 LYS H 2 16 LYS QB . . 3.600 2.251 2.082 2.368 . 0 0 "[ . 1]" 1
323 2 16 LYS H 2 16 LYS QD . . 4.040 3.627 2.822 4.050 0.010 8 0 "[ . 1]" 1
324 2 16 LYS QB 2 16 LYS QD . . 2.950 2.084 1.988 2.248 . 0 0 "[ . 1]" 1
325 2 20 GLU H 2 20 GLU QB . . 3.750 2.240 2.097 2.463 . 0 0 "[ . 1]" 1
326 2 20 GLU H 2 20 GLU QG . . 4.660 3.528 2.204 4.011 . 0 0 "[ . 1]" 1
327 2 21 GLU H 2 21 GLU QG . . 4.510 3.314 2.480 4.061 . 0 0 "[ . 1]" 1
328 2 23 ALA H 2 23 ALA MB . . 3.190 2.174 2.049 2.235 . 0 0 "[ . 1]" 1
329 2 24 LYS H 2 24 LYS QB . . 3.700 2.344 2.106 2.610 . 0 0 "[ . 1]" 1
330 2 24 LYS H 2 24 LYS QD . . 4.740 3.949 3.254 4.459 . 0 0 "[ . 1]" 1
331 2 24 LYS H 2 24 LYS QG . . 4.340 2.838 1.944 3.859 . 0 0 "[ . 1]" 1
332 2 24 LYS QB 2 24 LYS QE . . 4.050 3.296 2.063 3.589 . 0 0 "[ . 1]" 1
333 2 25 LEU H 2 25 LEU QB . . 3.890 2.095 2.039 2.281 . 0 0 "[ . 1]" 1
334 2 27 GLU H 2 27 GLU QB . . 3.600 2.387 2.152 2.675 . 0 0 "[ . 1]" 1
335 2 27 GLU H 2 27 GLU QG . . 3.900 2.601 2.197 3.105 . 0 0 "[ . 1]" 1
336 2 36 GLU H 2 36 GLU QB . . 3.450 2.233 2.227 2.245 . 0 0 "[ . 1]" 1
337 2 36 GLU H 2 36 GLU QG . . 4.230 3.942 3.927 3.950 . 0 0 "[ . 1]" 1
338 2 37 LEU H 2 37 LEU QB . . 3.490 2.317 2.097 2.587 . 0 0 "[ . 1]" 1
339 2 37 LEU H 2 37 LEU MD2 . . 4.520 2.760 1.949 4.010 . 0 0 "[ . 1]" 1
340 2 37 LEU H 2 37 LEU QD . . 4.170 2.420 1.942 2.940 . 0 0 "[ . 1]" 1
341 2 37 LEU HA 2 37 LEU QD . . 3.080 2.149 1.896 2.686 . 0 0 "[ . 1]" 1
342 2 39 LYS H 2 39 LYS QB . . 3.770 2.403 2.233 2.573 . 0 0 "[ . 1]" 1
343 2 39 LYS H 2 39 LYS QD . . 4.150 4.008 3.399 4.152 0.002 5 0 "[ . 1]" 1
344 2 39 LYS H 2 39 LYS QG . . 4.380 3.062 2.073 4.041 . 0 0 "[ . 1]" 1
345 2 3 LYS H 2 3 LYS QB . . 3.180 2.751 2.377 3.175 . 0 0 "[ . 1]" 1
346 2 3 LYS H 2 3 LYS QD . . 3.990 3.234 2.231 4.013 0.023 2 0 "[ . 1]" 1
347 2 3 LYS H 2 3 LYS QE . . 4.120 3.843 3.367 4.125 0.005 2 0 "[ . 1]" 1
348 2 3 LYS QB 2 3 LYS QE . . 4.270 2.945 1.958 3.749 . 0 0 "[ . 1]" 1
349 2 40 LEU H 2 40 LEU QD . . 4.740 3.188 2.561 3.710 . 0 0 "[ . 1]" 1
350 2 42 GLU H 2 42 GLU QB . . 3.840 2.220 2.174 2.260 . 0 0 "[ . 1]" 1
351 2 42 GLU H 2 42 GLU QG . . 4.460 3.960 3.869 4.025 . 0 0 "[ . 1]" 1
352 2 45 ALA H 2 45 ALA MB . . 3.670 2.134 2.048 2.241 . 0 0 "[ . 1]" 1
353 2 46 LYS H 2 46 LYS QG . . 4.380 3.640 3.223 3.925 . 0 0 "[ . 1]" 1
354 2 46 LYS HA 2 46 LYS QD . . 4.290 3.613 2.981 3.994 . 0 0 "[ . 1]" 1
355 2 47 LYS H 2 47 LYS QB . . 3.750 2.298 2.040 2.566 . 0 0 "[ . 1]" 1
356 2 47 LYS H 2 47 LYS QD . . 4.290 3.682 2.437 4.236 . 0 0 "[ . 1]" 1
357 2 47 LYS QB 2 47 LYS QD . . 3.500 2.130 1.998 2.316 . 0 0 "[ . 1]" 1
358 2 49 GLU H 2 49 GLU QB . . 3.920 2.192 2.068 2.496 . 0 0 "[ . 1]" 1
359 2 4 LEU H 2 4 LEU HG . . 3.740 2.555 2.230 3.522 . 0 0 "[ . 1]" 1
360 2 4 LEU H 2 4 LEU QB . . 3.430 2.958 2.432 3.451 0.021 7 0 "[ . 1]" 1
361 2 4 LEU QB 2 4 LEU QD . . 2.750 1.791 1.721 1.840 . 0 0 "[ . 1]" 1
362 2 50 GLU H 2 50 GLU QB . . 3.720 2.301 2.234 2.628 . 0 0 "[ . 1]" 1
363 2 50 GLU H 2 50 GLU QG . . 3.960 3.478 2.037 3.956 . 0 0 "[ . 1]" 1
364 2 51 LEU H 2 51 LEU QB . . 3.760 2.073 2.038 2.305 . 0 0 "[ . 1]" 1
365 2 51 LEU H 2 51 LEU QD . . 4.010 2.921 2.599 3.467 . 0 0 "[ . 1]" 1
366 2 56 GLU H 2 56 GLU QG . . 4.890 3.640 2.837 4.030 . 0 0 "[ . 1]" 1
367 2 57 GLU H 2 57 GLU QB . . 3.580 2.146 2.076 2.340 . 0 0 "[ . 1]" 1
368 2 58 ARG H 2 58 ARG HB3 . . 3.990 3.604 3.529 3.658 . 0 0 "[ . 1]" 1
369 2 58 ARG H 2 58 ARG QB . . 3.640 2.445 2.223 2.600 . 0 0 "[ . 1]" 1
370 2 58 ARG H 2 58 ARG QG . . 4.050 2.360 2.127 2.696 . 0 0 "[ . 1]" 1
371 2 58 ARG HA 2 58 ARG QD . . 4.470 3.294 2.383 4.098 . 0 0 "[ . 1]" 1
372 2 58 ARG HA 2 58 ARG QG . . 3.150 2.580 2.325 2.704 . 0 0 "[ . 1]" 1
373 2 58 ARG QB 2 58 ARG QD . . 3.370 2.130 1.993 2.371 . 0 0 "[ . 1]" 1
374 2 5 ARG H 2 5 ARG HB2 . . 3.300 2.231 2.080 2.409 . 0 0 "[ . 1]" 1
375 2 5 ARG H 2 5 ARG QB . . 3.230 2.194 2.062 2.374 . 0 0 "[ . 1]" 1
376 2 5 ARG H 2 5 ARG QD . . 4.430 2.796 1.973 4.339 . 0 0 "[ . 1]" 1
377 2 5 ARG HA 2 5 ARG QD . . 3.950 3.344 2.185 3.920 . 0 0 "[ . 1]" 1
378 2 5 ARG HA 2 5 ARG QG . . 3.630 2.217 2.064 2.414 . 0 0 "[ . 1]" 1
379 2 5 ARG HB2 2 5 ARG QD . . 3.820 2.279 2.000 3.237 . 0 0 "[ . 1]" 1
380 2 60 LYS H 2 60 LYS QB . . 3.440 2.598 2.041 2.987 . 0 0 "[ . 1]" 1
381 2 60 LYS QB 2 60 LYS QE . . 4.510 3.080 2.151 3.673 . 0 0 "[ . 1]" 1
382 2 61 LYS H 2 61 LYS HB2 . . 3.970 2.814 2.101 3.971 0.001 10 0 "[ . 1]" 1
383 2 61 LYS H 2 61 LYS HB3 . . 3.800 3.162 2.703 3.622 . 0 0 "[ . 1]" 1
384 2 61 LYS H 2 61 LYS QB . . 3.630 2.520 2.069 3.171 . 0 0 "[ . 1]" 1
385 2 61 LYS H 2 61 LYS QD . . 4.560 4.002 2.799 4.440 . 0 0 "[ . 1]" 1
386 2 61 LYS HA 2 61 LYS QD . . 4.930 3.841 2.645 4.145 . 0 0 "[ . 1]" 1
387 2 61 LYS HB3 2 61 LYS QE . . 4.730 2.986 2.455 3.997 . 0 0 "[ . 1]" 1
388 2 61 LYS QB 2 61 LYS QE . . 4.540 2.701 1.969 3.706 . 0 0 "[ . 1]" 1
389 2 62 LEU H 2 62 LEU HG . . 4.750 4.266 2.768 4.725 . 0 0 "[ . 1]" 1
390 2 62 LEU HA 2 62 LEU QD . . 3.710 2.654 1.983 3.385 . 0 0 "[ . 1]" 1
391 2 6 GLU H 2 6 GLU QB . . 3.730 2.309 2.068 2.593 . 0 0 "[ . 1]" 1
392 2 6 GLU HA 2 6 GLU QG . . 3.370 2.489 2.036 3.067 . 0 0 "[ . 1]" 1
393 2 7 GLU H 2 7 GLU QB . . 3.910 2.175 2.049 2.618 . 0 0 "[ . 1]" 1
394 2 7 GLU H 2 7 GLU QG . . 4.330 3.500 1.948 4.047 . 0 0 "[ . 1]" 1
395 2 10 LYS QB 2 11 LEU H . . 4.380 2.812 2.589 3.511 . 0 0 "[ . 1]" 1
396 2 11 LEU H 2 12 PHE H . . 3.500 2.664 2.482 2.795 . 0 0 "[ . 1]" 1
397 2 11 LEU HA 2 12 PHE H . . 3.500 3.497 3.487 3.522 0.022 10 0 "[ . 1]" 1
398 2 12 PHE HB3 2 13 GLU HA . . 4.310 4.097 3.925 4.191 . 0 0 "[ . 1]" 1
399 2 12 PHE QB 2 13 GLU HA . . 4.220 3.876 3.839 3.921 . 0 0 "[ . 1]" 1
400 2 13 GLU H 2 14 GLU H . . 3.500 2.549 2.471 2.640 . 0 0 "[ . 1]" 1
401 2 13 GLU QB 2 14 GLU H . . 4.130 2.800 2.705 2.876 . 0 0 "[ . 1]" 1
402 2 13 GLU QG 2 14 GLU HA . . 5.580 4.864 3.641 5.560 . 0 0 "[ . 1]" 1
403 2 14 GLU QB 2 15 TRP HA . . 4.040 3.841 3.741 3.904 . 0 0 "[ . 1]" 1
404 2 15 TRP HB2 2 16 LYS H . . 4.030 2.795 2.287 4.084 0.054 8 0 "[ . 1]" 1
405 2 15 TRP HB3 2 16 LYS H . . 3.730 3.502 2.818 3.729 . 0 0 "[ . 1]" 1
406 2 15 TRP QB 2 16 LYS H . . 3.670 2.521 2.260 2.936 . 0 0 "[ . 1]" 1
407 2 16 LYS H 2 17 LYS H . . 3.610 2.634 2.475 2.767 . 0 0 "[ . 1]" 1
408 2 16 LYS QB 2 17 LYS H . . 3.980 3.016 2.670 3.650 . 0 0 "[ . 1]" 1
409 2 17 LYS QB 2 18 LEU H . . 4.380 2.450 2.315 2.691 . 0 0 "[ . 1]" 1
410 2 18 LEU H 2 19 ALA H . . 3.500 2.511 2.452 2.731 . 0 0 "[ . 1]" 1
411 2 18 LEU HA 2 19 ALA H . . 3.500 3.497 3.469 3.534 0.034 10 0 "[ . 1]" 1
412 2 18 LEU QB 2 19 ALA H . . 4.400 2.819 2.660 2.929 . 0 0 "[ . 1]" 1
413 2 18 LEU QB 2 19 ALA HA . . 5.250 3.843 3.800 3.886 . 0 0 "[ . 1]" 1
414 2 19 ALA H 2 20 GLU H . . 3.420 2.711 2.658 2.784 . 0 0 "[ . 1]" 1
415 2 19 ALA MB 2 20 GLU H . . 3.760 2.557 2.466 2.653 . 0 0 "[ . 1]" 1
416 2 20 GLU H 2 21 GLU H . . 4.230 2.603 2.516 2.690 . 0 0 "[ . 1]" 1
417 2 20 GLU QB 2 21 GLU H . . 3.730 2.677 2.510 2.845 . 0 0 "[ . 1]" 1
418 2 20 GLU QG 2 21 GLU H . . 4.380 3.976 3.700 4.343 . 0 0 "[ . 1]" 1
419 2 21 GLU H 2 22 ALA H . . 3.820 2.531 2.464 2.603 . 0 0 "[ . 1]" 1
420 2 21 GLU QB 2 22 ALA H . . 4.290 2.819 2.720 2.890 . 0 0 "[ . 1]" 1
421 2 22 ALA H 2 23 ALA H . . 4.250 2.518 2.447 2.562 . 0 0 "[ . 1]" 1
422 2 22 ALA HA 2 23 ALA H . . 3.500 3.495 3.492 3.500 0.000 1 0 "[ . 1]" 1
423 2 22 ALA MB 2 23 ALA H . . 4.520 2.814 2.744 2.871 . 0 0 "[ . 1]" 1
424 2 23 ALA H 2 24 LYS H . . 3.910 2.650 2.492 2.767 . 0 0 "[ . 1]" 1
425 2 23 ALA HA 2 24 LYS H . . 3.500 3.498 3.488 3.518 0.018 7 0 "[ . 1]" 1
426 2 23 ALA MB 2 24 LYS H . . 4.520 2.754 2.647 2.861 . 0 0 "[ . 1]" 1
427 2 24 LYS H 2 25 LEU H . . 3.560 2.543 2.477 2.727 . 0 0 "[ . 1]" 1
428 2 24 LYS HA 2 25 LEU H . . 3.500 3.500 3.493 3.517 0.017 4 0 "[ . 1]" 1
429 2 24 LYS QB 2 25 LEU H . . 4.100 2.906 2.653 3.515 . 0 0 "[ . 1]" 1
430 2 24 LYS QD 2 25 LEU H . . 4.940 4.569 2.865 4.940 . 0 0 "[ . 1]" 1
431 2 24 LYS QG 2 25 LEU H . . 4.330 3.774 2.027 4.330 0.000 6 0 "[ . 1]" 1
432 2 25 LEU H 2 26 LEU H . . 5.220 2.499 2.459 2.579 . 0 0 "[ . 1]" 1
433 2 25 LEU HA 2 26 LEU H . . 3.500 3.501 3.490 3.537 0.037 7 0 "[ . 1]" 1
434 2 25 LEU QB 2 26 LEU H . . 4.380 2.816 2.677 2.868 . 0 0 "[ . 1]" 1
435 2 26 LEU H 2 27 GLU H . . 4.090 2.455 2.391 2.625 . 0 0 "[ . 1]" 1
436 2 26 LEU QB 2 27 GLU H . . 5.110 2.906 2.607 3.596 . 0 0 "[ . 1]" 1
437 2 27 GLU H 2 28 GLY H . . 3.060 2.366 2.158 2.593 . 0 0 "[ . 1]" 1
438 2 27 GLU HA 2 28 GLY H . . 3.500 3.431 3.065 3.495 . 0 0 "[ . 1]" 1
439 2 27 GLU QB 2 28 GLY H . . 4.210 3.218 2.831 3.996 . 0 0 "[ . 1]" 1
440 2 27 GLU QG 2 28 GLY H . . 4.880 3.622 2.148 4.464 . 0 0 "[ . 1]" 1
441 2 28 GLY H 2 29 GLY H . . 3.710 2.905 2.611 3.611 . 0 0 "[ . 1]" 1
442 2 28 GLY H 2 29 GLY QA . . 5.390 4.634 4.253 4.889 . 0 0 "[ . 1]" 1
443 2 28 GLY QA 2 29 GLY H . . 3.340 2.676 2.302 2.852 . 0 0 "[ . 1]" 1
444 2 29 GLY QA 2 30 GLY H . . 4.380 2.704 2.383 2.844 . 0 0 "[ . 1]" 1
445 2 2 LYS HB2 2 3 LYS H . . 4.100 3.815 2.857 4.108 0.008 2 0 "[ . 1]" 1
446 2 2 LYS HB3 2 3 LYS H . . 4.100 3.216 2.527 4.108 0.008 9 0 "[ . 1]" 1
447 2 2 LYS QB 2 3 LYS H . . 4.260 2.949 2.468 3.660 . 0 0 "[ . 1]" 1
448 2 30 GLY QA 2 31 GLY H . . 2.860 2.373 2.112 2.859 . 0 0 "[ . 1]" 1
449 2 31 GLY QA 2 32 GLY H . . 3.240 2.301 2.120 2.772 . 0 0 "[ . 1]" 1
450 2 32 GLY QA 2 33 GLY H . . 3.140 2.222 2.114 2.501 . 0 0 "[ . 1]" 1
451 2 35 GLY QA 2 36 GLU H . . 4.380 2.271 2.150 2.440 . 0 0 "[ . 1]" 1
452 2 36 GLU H 2 37 LEU H . . 3.380 2.493 2.342 2.604 . 0 0 "[ . 1]" 1
453 2 36 GLU HA 2 37 LEU H . . 3.500 3.488 3.472 3.501 0.001 10 0 "[ . 1]" 1
454 2 36 GLU QB 2 37 LEU H . . 3.920 2.838 2.786 2.908 . 0 0 "[ . 1]" 1
455 2 36 GLU QB 2 37 LEU QB . . 4.950 4.683 4.518 4.879 . 0 0 "[ . 1]" 1
456 2 36 GLU QB 2 37 LEU QD . . 4.370 3.302 2.870 4.037 . 0 0 "[ . 1]" 1
457 2 36 GLU QG 2 37 LEU H . . 3.780 3.612 3.569 3.653 . 0 0 "[ . 1]" 1
458 2 36 GLU QG 2 37 LEU HA . . 3.510 3.508 3.498 3.520 0.010 1 0 "[ . 1]" 1
459 2 37 LEU H 2 38 MET H . . 3.240 2.718 2.659 2.785 . 0 0 "[ . 1]" 1
460 2 37 LEU H 2 38 MET QB . . 5.210 4.647 4.412 4.947 . 0 0 "[ . 1]" 1
461 2 37 LEU HA 2 38 MET H . . 3.500 3.492 3.483 3.516 0.016 1 0 "[ . 1]" 1
462 2 37 LEU QB 2 38 MET H . . 4.200 2.811 2.765 2.898 . 0 0 "[ . 1]" 1
463 2 38 MET H 2 39 LYS H . . 3.500 2.501 2.436 2.620 . 0 0 "[ . 1]" 1
464 2 38 MET HA 2 39 LYS H . . 3.500 3.508 3.479 3.546 0.046 6 0 "[ . 1]" 1
465 2 38 MET QB 2 39 LYS H . . 4.370 2.781 2.473 3.529 . 0 0 "[ . 1]" 1
466 2 39 LYS H 2 40 LEU H . . 4.150 2.455 2.430 2.530 . 0 0 "[ . 1]" 1
467 2 39 LYS QG 2 40 LEU H . . 3.960 3.442 2.285 3.959 . 0 0 "[ . 1]" 1
468 2 3 LYS H 2 4 LEU H . . 3.930 2.311 1.909 2.709 . 0 0 "[ . 1]" 1
469 2 3 LYS QB 2 4 LEU H . . 3.830 3.254 2.514 3.977 0.147 7 0 "[ . 1]" 1
470 2 40 LEU H 2 41 CYS H . . 4.350 2.643 2.508 2.824 . 0 0 "[ . 1]" 1
471 2 40 LEU QB 2 41 CYS H . . 4.180 2.639 2.421 2.820 . 0 0 "[ . 1]" 1
472 2 41 CYS H 2 42 GLU H . . 4.230 2.566 2.468 2.697 . 0 0 "[ . 1]" 1
473 2 42 GLU H 2 43 GLU H . . 4.140 2.635 2.485 2.731 . 0 0 "[ . 1]" 1
474 2 42 GLU QB 2 43 GLU H . . 3.980 2.774 2.661 2.846 . 0 0 "[ . 1]" 1
475 2 43 GLU H 2 44 ALA H . . 3.500 2.782 2.660 2.877 . 0 0 "[ . 1]" 1
476 2 43 GLU QB 2 44 ALA H . . 4.380 2.620 2.380 2.792 . 0 0 "[ . 1]" 1
477 2 44 ALA H 2 45 ALA H . . 4.340 2.676 2.567 2.824 . 0 0 "[ . 1]" 1
478 2 44 ALA MB 2 45 ALA H . . 3.150 2.662 2.393 2.877 . 0 0 "[ . 1]" 1
479 2 44 ALA MB 2 45 ALA HA . . 3.790 3.739 3.700 3.789 . 0 0 "[ . 1]" 1
480 2 45 ALA H 2 46 LYS H . . 4.450 2.497 2.439 2.542 . 0 0 "[ . 1]" 1
481 2 45 ALA HA 2 46 LYS H . . 3.500 3.471 3.460 3.493 . 0 0 "[ . 1]" 1
482 2 46 LYS H 2 47 LYS H . . 3.890 2.700 2.587 2.875 . 0 0 "[ . 1]" 1
483 2 46 LYS QB 2 47 LYS H . . 4.380 2.614 2.327 2.871 . 0 0 "[ . 1]" 1
484 2 47 LYS H 2 48 ALA H . . 3.500 2.705 2.670 2.761 . 0 0 "[ . 1]" 1
485 2 47 LYS QB 2 48 ALA H . . 4.390 2.741 2.610 2.886 . 0 0 "[ . 1]" 1
486 2 47 LYS QB 2 48 ALA HA . . 4.090 3.879 3.774 4.058 . 0 0 "[ . 1]" 1
487 2 48 ALA MB 2 49 GLU H . . 4.720 2.707 2.509 2.940 . 0 0 "[ . 1]" 1
488 2 49 GLU H 2 50 GLU H . . 3.950 2.532 2.475 2.633 . 0 0 "[ . 1]" 1
489 2 49 GLU HA 2 50 GLU H . . 3.500 3.503 3.502 3.504 0.004 4 0 "[ . 1]" 1
490 2 49 GLU QB 2 50 GLU H . . 4.160 2.791 2.731 2.853 . 0 0 "[ . 1]" 1
491 2 49 GLU QG 2 50 GLU H . . 4.640 4.300 3.845 4.498 . 0 0 "[ . 1]" 1
492 2 4 LEU H 2 5 ARG H . . 4.300 2.629 1.960 3.793 . 0 0 "[ . 1]" 1
493 2 4 LEU HG 2 5 ARG H . . 4.630 2.792 2.013 4.510 . 0 0 "[ . 1]" 1
494 2 4 LEU QD 2 5 ARG H . . 3.920 2.957 2.626 3.214 . 0 0 "[ . 1]" 1
495 2 4 LEU QD 2 5 ARG HB2 . . 4.610 4.027 2.981 4.612 0.002 7 0 "[ . 1]" 1
496 2 50 GLU H 2 51 LEU H . . 3.710 2.407 2.367 2.511 . 0 0 "[ . 1]" 1
497 2 50 GLU H 2 51 LEU QB . . 4.650 4.113 4.052 4.343 . 0 0 "[ . 1]" 1
498 2 50 GLU HA 2 51 LEU H . . 3.500 3.490 3.468 3.505 0.005 6 0 "[ . 1]" 1
499 2 50 GLU QB 2 51 LEU H . . 4.380 2.878 2.764 3.545 . 0 0 "[ . 1]" 1
500 2 50 GLU QG 2 51 LEU H . . 4.250 3.800 2.296 4.250 . 0 0 "[ . 1]" 1
501 2 52 PHE HA 2 53 LYS H . . 3.500 3.500 3.500 3.501 0.001 6 0 "[ . 1]" 1
502 2 52 PHE HB2 2 53 LYS H . . 3.500 3.427 3.207 3.500 . 0 0 "[ . 1]" 1
503 2 53 LYS H 2 54 LEU H . . 4.020 2.703 2.623 2.822 . 0 0 "[ . 1]" 1
504 2 53 LYS QB 2 54 LEU H . . 4.110 2.533 2.305 2.710 . 0 0 "[ . 1]" 1
505 2 54 LEU H 2 55 ALA H . . 3.370 2.509 2.416 2.585 . 0 0 "[ . 1]" 1
506 2 55 ALA H 2 56 GLU H . . 3.650 2.685 2.550 2.757 . 0 0 "[ . 1]" 1
507 2 55 ALA HA 2 56 GLU H . . 3.500 3.479 3.448 3.500 . 0 0 "[ . 1]" 1
508 2 55 ALA MB 2 56 GLU H . . 4.210 2.850 2.735 2.908 . 0 0 "[ . 1]" 1
509 2 56 GLU H 2 57 GLU H . . 3.550 2.615 2.457 2.846 . 0 0 "[ . 1]" 1
510 2 56 GLU QB 2 57 GLU H . . 3.280 2.581 2.350 2.812 . 0 0 "[ . 1]" 1
511 2 57 GLU H 2 58 ARG H . . 3.780 2.479 2.418 2.592 . 0 0 "[ . 1]" 1
512 2 57 GLU QB 2 58 ARG H . . 4.010 2.941 2.870 3.023 . 0 0 "[ . 1]" 1
513 2 58 ARG H 2 59 LEU H . . 3.450 2.571 2.253 3.213 . 0 0 "[ . 1]" 1
514 2 58 ARG HA 2 59 LEU H . . 3.500 3.520 3.489 3.556 0.056 6 0 "[ . 1]" 1
515 2 58 ARG HB2 2 59 LEU H . . 4.310 2.635 2.011 2.913 . 0 0 "[ . 1]" 1
516 2 58 ARG QB 2 59 LEU H . . 3.880 2.564 1.969 2.815 . 0 0 "[ . 1]" 1
517 2 58 ARG QG 2 59 LEU H . . 4.510 3.978 3.823 4.270 . 0 0 "[ . 1]" 1
518 2 59 LEU QB 2 60 LYS H . . 3.860 3.569 2.619 3.980 0.120 6 0 "[ . 1]" 1
519 2 5 ARG QB 2 6 GLU H . . 3.800 2.583 2.286 2.843 . 0 0 "[ . 1]" 1
520 2 60 LYS HA 2 61 LYS H . . 3.540 2.455 2.141 3.556 0.016 8 0 "[ . 1]" 1
521 2 60 LYS QB 2 61 LYS H . . 4.670 3.302 2.078 3.913 . 0 0 "[ . 1]" 1
522 2 6 GLU H 2 7 GLU H . . 3.600 2.612 2.492 2.780 . 0 0 "[ . 1]" 1
523 2 6 GLU QB 2 7 GLU H . . 4.280 2.702 2.434 2.891 . 0 0 "[ . 1]" 1
524 2 7 GLU QB 2 8 ALA H . . 4.250 2.723 2.315 3.482 . 0 0 "[ . 1]" 1
525 2 8 ALA H 2 9 ALA H . . 3.620 2.774 2.466 2.913 . 0 0 "[ . 1]" 1
526 2 8 ALA MB 2 9 ALA H . . 3.890 2.491 2.351 2.792 . 0 0 "[ . 1]" 1
527 2 9 ALA H 2 10 LYS H . . 4.130 2.715 2.648 2.764 . 0 0 "[ . 1]" 1
528 2 9 ALA MB 2 10 LYS H . . 4.000 2.775 2.520 2.890 . 0 0 "[ . 1]" 1
529 2 11 LEU HA 2 13 GLU H . . 4.400 4.072 3.741 4.415 0.015 8 0 "[ . 1]" 1
530 2 13 GLU QB 2 15 TRP H . . 6.190 4.794 4.489 4.961 . 0 0 "[ . 1]" 1
531 2 14 GLU H 2 16 LYS H . . 4.510 4.403 4.158 4.520 0.010 9 0 "[ . 1]" 1
532 2 15 TRP HA 2 17 LYS H . . 4.300 4.015 3.879 4.203 . 0 0 "[ . 1]" 1
533 2 17 LYS H 2 19 ALA H . . 4.350 3.903 3.832 4.082 . 0 0 "[ . 1]" 1
534 2 17 LYS QB 2 19 ALA H . . 5.060 4.484 4.375 4.728 . 0 0 "[ . 1]" 1
535 2 18 LEU H 2 20 GLU H . . 4.430 4.282 4.190 4.363 . 0 0 "[ . 1]" 1
536 2 18 LEU HA 2 20 GLU H . . 4.370 4.358 4.329 4.373 0.003 10 0 "[ . 1]" 1
537 2 19 ALA H 2 21 GLU H . . 4.250 4.079 3.940 4.213 . 0 0 "[ . 1]" 1
538 2 19 ALA HA 2 21 GLU H . . 4.680 4.379 4.209 4.521 . 0 0 "[ . 1]" 1
539 2 21 GLU HA 2 23 ALA H . . 4.220 4.154 4.095 4.222 0.002 7 0 "[ . 1]" 1
540 2 23 ALA HA 2 25 LEU H . . 4.870 4.167 3.859 4.278 . 0 0 "[ . 1]" 1
541 2 23 ALA MB 2 25 LEU H . . 5.500 4.508 4.443 4.568 . 0 0 "[ . 1]" 1
542 2 24 LYS H 2 26 LEU H . . 4.610 4.043 3.969 4.155 . 0 0 "[ . 1]" 1
543 2 25 LEU H 2 27 GLU QG . . 5.880 5.131 4.285 5.790 . 0 0 "[ . 1]" 1
544 2 28 GLY QA 2 30 GLY H . . 4.240 3.971 3.553 4.234 . 0 0 "[ . 1]" 1
545 2 2 LYS HA 2 4 LEU H . . 4.180 3.958 3.231 4.177 . 0 0 "[ . 1]" 1
546 2 36 GLU HA 2 38 MET H . . 4.570 3.844 3.733 3.893 . 0 0 "[ . 1]" 1
547 2 36 GLU QG 2 38 MET H . . 4.820 4.813 4.768 4.842 0.022 4 0 "[ . 1]" 1
548 2 37 LEU QB 2 39 LYS H . . 5.050 4.738 4.595 4.918 . 0 0 "[ . 1]" 1
549 2 3 LYS H 2 5 ARG H . . 4.940 3.961 2.787 4.744 . 0 0 "[ . 1]" 1
550 2 3 LYS H 2 5 ARG HB2 . . 5.500 4.974 3.874 5.516 0.016 7 0 "[ . 1]" 1
551 2 44 ALA HA 2 46 LYS H . . 4.200 4.154 4.041 4.199 . 0 0 "[ . 1]" 1
552 2 44 ALA MB 2 46 LYS H . . 5.500 4.360 4.225 4.525 . 0 0 "[ . 1]" 1
553 2 46 LYS H 2 48 ALA H . . 4.390 4.135 3.934 4.288 . 0 0 "[ . 1]" 1
554 2 46 LYS QB 2 48 ALA H . . 4.920 4.590 4.310 4.760 . 0 0 "[ . 1]" 1
555 2 48 ALA HA 2 50 GLU H . . 4.820 4.247 4.194 4.329 . 0 0 "[ . 1]" 1
556 2 49 GLU QB 2 51 LEU H . . 5.500 4.668 4.607 4.740 . 0 0 "[ . 1]" 1
557 2 54 LEU H 2 56 GLU H . . 4.090 3.940 3.825 4.046 . 0 0 "[ . 1]" 1
558 2 56 GLU H 2 58 ARG H . . 3.850 3.810 3.646 3.852 0.002 9 0 "[ . 1]" 1
559 2 58 ARG H 2 60 LYS H . . 3.920 3.841 3.653 3.921 0.001 9 0 "[ . 1]" 1
560 2 58 ARG HA 2 60 LYS H . . 4.500 4.032 3.639 4.500 0.000 5 0 "[ . 1]" 1
561 2 58 ARG HB2 2 60 LYS H . . 4.830 4.742 4.358 4.836 0.006 10 0 "[ . 1]" 1
562 2 5 ARG HA 2 7 GLU H . . 4.460 4.329 4.144 4.460 0.000 3 0 "[ . 1]" 1
563 2 8 ALA H 2 10 LYS H . . 4.190 4.070 3.927 4.215 0.025 9 0 "[ . 1]" 1
564 2 9 ALA H 2 11 LEU QB . . 5.210 4.914 4.663 5.210 . 0 0 "[ . 1]" 1
565 2 11 LEU HA 2 14 GLU H . . 3.400 3.260 3.126 3.407 0.007 10 0 "[ . 1]" 1
566 2 11 LEU QD 2 14 GLU QB . . 5.930 3.033 2.289 4.094 . 0 0 "[ . 1]" 1
567 2 13 GLU HA 2 16 LYS H . . 3.500 3.430 3.329 3.529 0.029 10 0 "[ . 1]" 1
568 2 15 TRP HA 2 18 LEU H . . 4.040 3.624 3.120 3.851 . 0 0 "[ . 1]" 1
569 2 18 LEU HA 2 21 GLU H . . 3.500 3.355 3.282 3.464 . 0 0 "[ . 1]" 1
570 2 19 ALA HA 2 22 ALA H . . 3.500 3.491 3.455 3.513 0.013 10 0 "[ . 1]" 1
571 2 19 ALA MB 2 22 ALA H . . 5.030 4.562 4.503 4.616 . 0 0 "[ . 1]" 1
572 2 20 GLU HA 2 23 ALA H . . 3.500 3.475 3.339 3.505 0.005 10 0 "[ . 1]" 1
573 2 21 GLU HA 2 24 LYS H . . 4.590 3.662 3.391 3.958 . 0 0 "[ . 1]" 1
574 2 23 ALA HA 2 26 LEU H . . 4.180 3.399 3.092 3.604 . 0 0 "[ . 1]" 1
575 2 23 ALA HA 2 26 LEU QB . . 4.280 2.821 2.497 4.050 . 0 0 "[ . 1]" 1
576 2 23 ALA MB 2 26 LEU H . . 5.500 4.547 4.211 4.750 . 0 0 "[ . 1]" 1
577 2 24 LYS HA 2 27 GLU H . . 3.500 3.433 3.386 3.504 0.004 4 0 "[ . 1]" 1
578 2 24 LYS QB 2 27 GLU H . . 4.920 4.897 4.826 4.925 0.005 6 0 "[ . 1]" 1
579 2 25 LEU HA 2 28 GLY H . . 3.500 3.449 3.272 3.509 0.009 4 0 "[ . 1]" 1
580 2 35 GLY QA 2 38 MET H . . 4.380 3.608 3.445 3.862 . 0 0 "[ . 1]" 1
581 2 36 GLU QG 2 39 LYS QD . . 5.720 3.687 2.331 5.686 . 0 0 "[ . 1]" 1
582 2 37 LEU HA 2 40 LEU H . . 3.500 3.449 3.363 3.504 0.004 1 0 "[ . 1]" 1
583 2 39 LYS HA 2 42 GLU H . . 3.500 3.422 3.229 3.500 . 0 0 "[ . 1]" 1
584 2 41 CYS HA 2 44 ALA MB . . 4.440 3.350 2.918 3.550 . 0 0 "[ . 1]" 1
585 2 42 GLU QG 2 45 ALA H . . 4.720 4.384 4.055 4.704 . 0 0 "[ . 1]" 1
586 2 43 GLU HA 2 46 LYS H . . 3.500 3.392 3.315 3.502 0.002 7 0 "[ . 1]" 1
587 2 44 ALA HA 2 47 LYS H . . 4.630 3.793 3.523 4.018 . 0 0 "[ . 1]" 1
588 2 44 ALA HA 2 47 LYS QB . . 5.040 3.569 2.961 4.011 . 0 0 "[ . 1]" 1
589 2 45 ALA HA 2 48 ALA H . . 3.500 3.427 3.315 3.501 0.001 7 0 "[ . 1]" 1
590 2 46 LYS HA 2 49 GLU H . . 3.500 3.381 3.268 3.497 . 0 0 "[ . 1]" 1
591 2 47 LYS HA 2 50 GLU H . . 3.500 3.378 3.307 3.460 . 0 0 "[ . 1]" 1
592 2 51 LEU HA 2 54 LEU H . . 3.400 3.349 3.193 3.402 0.002 6 0 "[ . 1]" 1
593 2 52 PHE HA 2 55 ALA H . . 3.500 3.436 3.252 3.501 0.001 3 0 "[ . 1]" 1
594 2 54 LEU HA 2 57 GLU H . . 4.360 3.401 3.158 3.711 . 0 0 "[ . 1]" 1
595 2 55 ALA HA 2 58 ARG H . . 3.500 3.381 3.117 3.521 0.021 6 0 "[ . 1]" 1
596 2 5 ARG HA 2 8 ALA H . . 4.190 3.587 3.212 4.092 . 0 0 "[ . 1]" 1
597 2 8 ALA HA 2 11 LEU H . . 3.500 3.358 3.250 3.506 0.006 9 0 "[ . 1]" 1
598 2 8 ALA HA 2 11 LEU QB . . 4.210 2.696 2.382 3.393 . 0 0 "[ . 1]" 1
599 2 15 TRP HA 2 19 ALA H . . 4.490 4.484 4.466 4.502 0.012 10 0 "[ . 1]" 1
600 2 18 LEU HA 2 22 ALA H . . 5.000 4.203 3.982 4.468 . 0 0 "[ . 1]" 1
601 2 18 LEU QB 2 22 ALA H . . 4.770 4.700 4.614 4.775 0.005 10 0 "[ . 1]" 1
602 2 19 ALA HA 2 23 ALA H . . 4.640 4.512 4.173 4.640 . 10 0 "[ . 1]" 1
603 2 22 ALA MB 2 26 LEU QD . . 4.880 3.591 2.841 4.455 . 0 0 "[ . 1]" 1
604 2 23 ALA HA 2 27 GLU H . . 4.430 4.332 4.178 4.434 0.004 4 0 "[ . 1]" 1
605 2 36 GLU QB 2 40 LEU QD . . 5.580 4.201 3.652 4.871 . 0 0 "[ . 1]" 1
606 2 36 GLU QG 2 40 LEU H . . 4.390 3.632 3.437 3.923 . 0 0 "[ . 1]" 1
607 2 36 GLU QG 2 40 LEU QD . . 3.680 2.568 1.910 3.256 . 0 0 "[ . 1]" 1
608 2 20 GLU H 2 45 ALA MB . . 4.600 4.497 4.220 4.601 0.001 7 0 "[ . 1]" 1
609 2 23 ALA MB 2 38 MET QB . . 3.880 3.845 3.794 3.880 . 0 0 "[ . 1]" 1
610 2 26 LEU HA 2 37 LEU QD . . 5.100 4.136 3.176 5.089 . 0 0 "[ . 1]" 1
611 2 31 GLY H 2 38 MET ME . . 5.500 4.828 3.828 5.501 0.001 10 0 "[ . 1]" 1
612 2 31 GLY QA 2 38 MET ME . . 4.270 3.355 2.666 4.143 . 0 0 "[ . 1]" 1
613 2 32 GLY H 2 38 MET ME . . 5.490 3.942 1.946 5.223 . 0 0 "[ . 1]" 1
614 2 26 LEU QD 2 37 LEU HA . . 3.080 3.024 2.917 3.082 0.002 7 0 "[ . 1]" 1
615 2 5 ARG HA 2 59 LEU QB . . 4.710 4.421 4.075 4.710 . 0 0 "[ . 1]" 1
616 2 5 ARG HB2 2 59 LEU QB . . 4.920 4.404 3.178 4.854 . 0 0 "[ . 1]" 1
617 2 5 ARG HB2 2 59 LEU QD . . 4.940 3.978 3.080 4.485 . 0 0 "[ . 1]" 1
618 2 5 ARG HB3 2 59 LEU QD . . 4.980 3.072 2.048 4.470 . 0 0 "[ . 1]" 1
619 2 5 ARG QB 2 59 LEU QB . . 3.980 3.186 2.230 3.903 . 0 0 "[ . 1]" 1
620 2 5 ARG QG 2 59 LEU HA . . 4.590 3.784 2.848 4.458 . 0 0 "[ . 1]" 1
621 2 8 ALA MB 2 59 LEU QD . . 3.220 2.933 2.277 3.199 . 0 0 "[ . 1]" 1
622 2 9 ALA H 2 59 LEU QD . . 4.460 3.728 3.187 4.101 . 0 0 "[ . 1]" 1
623 2 9 ALA MB 2 59 LEU QD . . 3.440 3.177 2.342 3.440 . 4 0 "[ . 1]" 1
624 1 8 ALA H 2 25 LEU QB . . 6.000 5.105 3.505 5.989 . 0 0 "[ . 1]" 1
625 1 36 GLU QB 2 59 LEU QD . . 6.000 5.968 5.923 6.000 . 0 0 "[ . 1]" 1
626 1 11 LEU QD 2 22 ALA H . . 5.640 3.596 2.499 4.106 . 0 0 "[ . 1]" 1
627 1 11 LEU QD 2 19 ALA HA . . 4.720 4.423 3.192 4.720 . 9 0 "[ . 1]" 1
628 1 11 LEU QD 2 22 ALA HA . . 4.600 2.465 1.908 3.547 . 0 0 "[ . 1]" 1
629 1 11 LEU QD 2 22 ALA MB . . 4.440 1.908 1.685 2.387 . 0 0 "[ . 1]" 1
630 1 28 GLY H 2 4 LEU QB . . 6.000 5.752 5.417 5.994 . 0 0 "[ . 1]" 1
631 1 28 GLY H 2 4 LEU QD . . 6.000 5.020 4.444 5.582 . 0 0 "[ . 1]" 1
632 1 44 ALA MB 2 47 LYS QB . . 4.610 4.481 4.063 4.609 . 0 0 "[ . 1]" 1
633 1 58 ARG HE 2 37 LEU QD . . 6.000 5.331 3.590 5.964 . 0 0 "[ . 1]" 1
634 1 25 LEU QB 2 8 ALA H . . 6.000 4.991 3.990 5.998 . 0 0 "[ . 1]" 1
635 1 59 LEU QD 2 36 GLU QB . . 6.000 5.951 5.803 6.001 0.001 9 0 "[ . 1]" 1
636 1 22 ALA H 2 11 LEU QD . . 5.640 3.425 2.877 4.126 . 0 0 "[ . 1]" 1
637 1 19 ALA HA 2 11 LEU QD . . 4.720 4.491 4.179 4.716 . 0 0 "[ . 1]" 1
638 1 22 ALA HA 2 11 LEU QD . . 4.600 2.432 1.856 3.184 . 0 0 "[ . 1]" 1
639 1 22 ALA MB 2 11 LEU QD . . 4.440 2.080 1.718 2.620 . 0 0 "[ . 1]" 1
640 1 4 LEU QB 2 28 GLY H . . 6.000 5.830 5.444 6.000 0.000 3 0 "[ . 1]" 1
641 1 4 LEU QD 2 28 GLY H . . 6.000 4.712 3.432 5.527 . 0 0 "[ . 1]" 1
642 1 47 LYS QB 2 44 ALA MB . . 4.610 4.465 4.265 4.593 . 0 0 "[ . 1]" 1
643 1 37 LEU QD 2 58 ARG HE . . 6.000 5.578 4.735 5.988 . 0 0 "[ . 1]" 1
644 1 12 PHE QB 1 51 LEU QB . . 6.000 5.051 3.054 5.805 . 0 0 "[ . 1]" 1
645 1 12 PHE QR 1 51 LEU QD . . 5.500 2.721 1.709 3.769 . 0 0 "[ . 1]" 1
646 2 12 PHE QB 2 51 LEU QB . . 6.000 5.131 4.037 5.985 . 0 0 "[ . 1]" 1
647 2 12 PHE QR 2 51 LEU QD . . 5.500 2.999 2.273 4.041 . 0 0 "[ . 1]" 1
648 1 12 PHE QR 2 40 LEU QD . . 5.500 3.719 2.799 5.268 . 0 0 "[ . 1]" 1
649 1 40 LEU QD 2 12 PHE QR . . 5.500 3.480 2.326 4.288 . 0 0 "[ . 1]" 1
650 1 12 PHE QR 2 22 ALA MB . . 5.500 3.911 2.012 4.639 . 0 0 "[ . 1]" 1
651 1 22 ALA MB 2 12 PHE QR . . 5.500 3.741 2.649 5.611 0.111 10 0 "[ . 1]" 1
652 1 15 TRP HH2 2 44 ALA H . . 5.500 5.259 4.604 5.497 . 0 0 "[ . 1]" 1
653 1 44 ALA H 2 15 TRP HH2 . . 5.500 5.233 4.708 5.500 . 7 0 "[ . 1]" 1
654 1 12 PHE HA 1 14 GLU H . . 4.500 4.183 3.992 4.379 . 0 0 "[ . 1]" 1
655 2 12 PHE HA 2 14 GLU H . . 4.500 4.216 4.040 4.464 . 0 0 "[ . 1]" 1
656 1 12 PHE HE1 1 15 TRP HZ2 . . 4.500 4.237 3.943 4.400 . 0 0 "[ . 1]" 1
657 2 12 PHE HE1 2 15 TRP HZ2 . . 4.500 4.173 3.778 4.622 0.122 10 0 "[ . 1]" 1
658 1 12 PHE HD2 1 15 TRP HZ3 . . 4.500 3.313 2.756 3.856 . 0 0 "[ . 1]" 1
659 2 12 PHE HD2 2 15 TRP HZ3 . . 4.500 3.189 2.695 4.501 0.001 10 0 "[ . 1]" 1
660 1 15 TRP HE3 2 44 ALA MB . . 4.500 3.513 3.123 3.739 . 0 0 "[ . 1]" 1
661 1 44 ALA MB 2 15 TRP HE3 . . 4.500 3.893 3.336 4.457 . 0 0 "[ . 1]" 1
662 1 15 TRP HA 2 18 LEU H . . 5.500 5.488 5.457 5.509 0.009 10 0 "[ . 1]" 1
663 1 18 LEU H 2 15 TRP HA . . 5.500 5.426 5.128 5.504 0.004 7 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 80
_Distance_constraint_stats_list.Viol_count 800
_Distance_constraint_stats_list.Viol_total 5298.137
_Distance_constraint_stats_list.Viol_max 2.179
_Distance_constraint_stats_list.Viol_rms 0.3534
_Distance_constraint_stats_list.Viol_average_all_restraints 0.6623
_Distance_constraint_stats_list.Viol_average_violations_only 0.6623
_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 14 GLU 16.305 1.243 7 9 "[* ****+-**]"
1 15 TRP 7.583 0.450 8 0 "[ . 1]"
1 16 LYS 3.045 0.344 2 0 "[ . 1]"
1 17 LYS 14.736 0.947 10 10 [******-**+]
1 18 LEU 22.098 1.243 7 9 "[* ****+-**]"
1 19 ALA 19.138 0.719 7 8 "[ *-*.*+***]"
1 20 GLU 20.552 1.279 1 10 [+****-****]
1 21 GLU 31.645 1.237 3 10 [**+**-****]
1 22 ALA 18.124 0.876 7 8 "[ *****+ *-]"
1 23 ALA 21.257 0.719 7 9 [*-**.*+***]
1 24 LYS 17.507 1.279 1 10 [+****-****]
1 25 LEU 16.909 1.237 3 9 "[**+**-** *]"
1 26 LEU 12.330 0.876 7 8 "[ *****+ *-]"
1 27 GLU 9.703 0.648 1 5 "[+- *. * *]"
1 37 LEU 16.397 1.141 9 9 "[**-*** *+*]"
1 38 MET 11.818 0.829 7 9 "[**- **+***]"
1 39 LYS 5.500 0.933 7 2 "[ .-+ 1]"
1 40 LEU 20.700 1.488 4 10 [***+*****-]
1 41 CYS 30.400 1.141 9 9 "[**-*** *+*]"
1 42 GLU 15.466 0.829 7 9 "[**- **+***]"
1 43 GLU 17.589 0.933 7 8 "[** ***+ *-]"
1 44 ALA 43.179 1.508 6 10 [*****+***-]
1 45 ALA 31.645 1.291 10 10 [**-******+]
1 46 LYS 15.458 1.066 10 6 "[* -.* **+]"
1 47 LYS 12.089 0.827 6 8 "[** **+* *-]"
1 48 ALA 22.479 1.508 6 10 [*****+*-**]
1 49 GLU 17.643 1.291 10 10 [**-******+]
1 50 GLU 11.810 1.066 10 6 "[* -.* **+]"
2 14 GLU 15.947 1.168 7 10 [**-***+***]
2 15 TRP 8.567 0.554 9 2 "[ . +-]"
2 16 LYS 8.340 1.050 8 2 "[ . + -]"
2 17 LYS 14.185 1.004 7 8 "[******+ -1]"
2 18 LEU 21.273 1.168 7 10 [**-***+***]
2 19 ALA 19.691 0.750 10 8 "[*** ** **+]"
2 20 GLU 30.272 1.523 9 9 "[*-**** *+*]"
2 21 GLU 36.651 2.179 9 10 [******-*+*]
2 22 ALA 16.508 1.055 9 7 "[ * -****+1]"
2 23 ALA 20.007 0.750 10 8 "[****** - +]"
2 24 LYS 21.932 1.523 9 9 "[*-**** *+*]"
2 25 LEU 22.466 2.179 9 10 [******-*+*]
2 26 LEU 11.181 1.055 9 7 "[ * -****+1]"
2 27 GLU 8.883 0.618 3 5 "[ *+** - 1]"
2 37 LEU 14.440 1.090 3 9 "[**+****- *]"
2 38 MET 11.549 0.995 6 7 "[*** *+- *1]"
2 39 LYS 8.144 0.916 10 4 "[* . - *+]"
2 40 LEU 24.823 1.754 9 10 [***-****+*]
2 41 CYS 34.295 1.359 9 10 [******-*+*]
2 42 GLU 16.086 0.995 6 8 "[*** *+*-*1]"
2 43 GLU 23.750 1.130 3 10 [**+***-***]
2 44 ALA 50.093 1.754 9 10 [***-****+*]
2 45 ALA 35.647 1.359 9 10 [*******-+*]
2 46 LYS 14.831 0.706 8 6 "[ ***.* + *]"
2 47 LYS 15.607 1.130 3 9 "[ *+*****-*]"
2 48 ALA 25.270 1.513 6 10 [*-***+****]
2 49 GLU 15.792 1.072 4 10 [***+***-**]
2 50 GLU 10.294 0.706 8 6 "[ *-*.* + *]"
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 14 GLU O 1 18 LEU H . . 1.790 2.599 2.255 3.033 1.243 7 9 "[* ****+-**]" 2
2 1 14 GLU O 1 18 LEU N . . 2.680 3.502 3.172 3.905 1.225 7 9 "[* ****+-**]" 2
3 1 15 TRP O 1 19 ALA H . . 1.790 2.165 2.094 2.236 0.446 8 0 "[ . 1]" 2
4 1 15 TRP O 1 19 ALA N . . 2.680 3.064 3.010 3.130 0.450 8 0 "[ . 1]" 2
5 1 16 LYS O 1 20 GLU H . . 1.790 1.919 1.809 2.108 0.318 2 0 "[ . 1]" 2
6 1 16 LYS O 1 20 GLU N . . 2.680 2.855 2.750 3.024 0.344 2 0 "[ . 1]" 2
7 1 17 LYS O 1 21 GLU H . . 1.790 2.517 2.408 2.663 0.873 10 10 [******-**+] 2
8 1 17 LYS O 1 21 GLU N . . 2.680 3.427 3.236 3.627 0.947 10 10 [******-**+] 2
9 1 18 LEU O 1 22 ALA H . . 1.790 2.114 2.028 2.185 0.395 10 0 "[ . 1]" 2
10 1 18 LEU O 1 22 ALA N . . 2.680 2.936 2.850 3.001 0.321 8 0 "[ . 1]" 2
11 1 19 ALA O 1 23 ALA H . . 1.790 2.405 2.238 2.509 0.719 7 8 "[ *-*.*+***]" 2
12 1 19 ALA O 1 23 ALA N . . 2.680 3.221 3.057 3.360 0.680 7 8 "[ *-*.*+***]" 2
13 1 20 GLU O 1 24 LYS H . . 1.790 2.700 2.392 3.069 1.279 1 10 [+****-****] 2
14 1 20 GLU O 1 24 LYS N . . 2.680 3.521 3.242 3.854 1.174 1 10 [+****-****] 2
15 1 21 GLU O 1 25 LEU H . . 1.790 2.655 2.278 3.027 1.237 3 9 "[**+**-** *]" 2
16 1 21 GLU O 1 25 LEU N . . 2.680 3.506 3.122 3.847 1.167 1 8 "[+**-* ** *]" 2
17 1 22 ALA O 1 26 LEU H . . 1.790 2.424 2.133 2.666 0.876 7 7 "[ ***-*+ *1]" 2
18 1 22 ALA O 1 26 LEU N . . 2.680 3.279 3.009 3.511 0.831 7 8 "[ *****+ *-]" 2
19 1 23 ALA O 1 27 GLU H . . 1.790 2.302 2.048 2.438 0.648 1 5 "[+- *. * *]" 2
20 1 23 ALA O 1 27 GLU N . . 2.680 3.139 2.959 3.251 0.571 10 4 "[** . - +]" 2
21 1 37 LEU O 1 41 CYS H . . 1.790 2.597 1.886 2.862 1.072 9 9 "[**-*** *+*]" 2
22 1 37 LEU O 1 41 CYS N . . 2.680 3.512 2.750 3.821 1.141 9 9 "[****-* *+*]" 2
23 1 38 MET O 1 42 GLU H . . 1.790 2.369 2.166 2.619 0.829 7 8 "[* - **+***]" 2
24 1 38 MET O 1 42 GLU N . . 2.680 3.283 3.011 3.473 0.793 7 9 "[*-* **+***]" 2
25 1 39 LYS O 1 43 GLU H . . 1.790 2.080 1.800 2.707 0.917 7 2 "[ .-+ 1]" 2
26 1 39 LYS O 1 43 GLU N . . 2.680 2.940 2.751 3.613 0.933 7 1 "[ . + 1]" 2
27 1 40 LEU O 1 44 ALA H . . 1.790 2.825 2.312 3.268 1.478 4 10 [***+*****-] 2
28 1 40 LEU O 1 44 ALA N . . 2.680 3.715 3.264 4.168 1.488 4 10 [***+*****-] 2
29 1 41 CYS O 1 45 ALA H . . 1.790 2.471 1.835 2.843 1.053 5 7 "[**-*+* * 1]" 2
30 1 41 CYS O 1 45 ALA N . . 2.680 3.400 2.750 3.781 1.101 5 7 "[**-*+* * 1]" 2
31 1 42 GLU O 1 46 LYS H . . 1.790 2.020 1.955 2.169 0.379 10 0 "[ . 1]" 2
32 1 42 GLU O 1 46 LYS N . . 2.680 2.815 2.750 2.962 0.282 10 0 "[ . 1]" 2
33 1 43 GLU O 1 47 LYS H . . 1.790 2.408 2.215 2.617 0.827 6 8 "[** **+* *-]" 2
34 1 43 GLU O 1 47 LYS N . . 2.680 3.271 3.133 3.462 0.782 5 8 "[** *+** *-]" 2
35 1 44 ALA O 1 48 ALA H . . 1.790 2.942 2.494 3.298 1.508 6 10 [*****+*-**] 2
36 1 44 ALA O 1 48 ALA N . . 2.680 3.776 3.347 4.092 1.412 6 10 [*****+*-**] 2
37 1 45 ALA O 1 49 GLU H . . 1.790 2.707 2.424 3.081 1.291 10 10 [*-*******+] 2
38 1 45 ALA O 1 49 GLU N . . 2.680 3.527 3.238 3.837 1.157 10 10 [**-******+] 2
39 1 46 LYS O 1 50 GLU H . . 1.790 2.395 1.931 2.856 1.066 10 6 "[* -.* **+]" 2
40 1 46 LYS O 1 50 GLU N . . 2.680 3.256 2.842 3.679 0.999 10 6 "[* -.* **+]" 2
41 2 14 GLU O 2 18 LEU H . . 1.790 2.585 2.267 2.958 1.168 7 9 "[** -**+***]" 2
42 2 14 GLU O 2 18 LEU N . . 2.680 3.479 3.181 3.820 1.140 7 10 [**-***+***] 2
43 2 15 TRP O 2 19 ALA H . . 1.790 2.213 2.109 2.338 0.548 9 1 "[ . +1]" 2
44 2 15 TRP O 2 19 ALA N . . 2.680 3.113 2.968 3.234 0.554 9 2 "[ . +-]" 2
45 2 16 LYS O 2 20 GLU H . . 1.790 2.191 2.009 2.832 1.042 8 2 "[ . + -]" 2
46 2 16 LYS O 2 20 GLU N . . 2.680 3.113 2.936 3.730 1.050 8 2 "[ . + -]" 2
47 2 17 LYS O 2 21 GLU H . . 1.790 2.499 2.131 2.794 1.004 7 8 "[******+ -1]" 2
48 2 17 LYS O 2 21 GLU N . . 2.680 3.390 2.967 3.678 0.998 7 8 "[******+ -1]" 2
49 2 18 LEU O 2 22 ALA H . . 1.790 2.086 1.937 2.232 0.442 7 0 "[ . 1]" 2
50 2 18 LEU O 2 22 ALA N . . 2.680 2.917 2.761 3.042 0.362 7 0 "[ . 1]" 2
51 2 19 ALA O 2 23 ALA H . . 1.790 2.381 2.165 2.540 0.750 10 7 "[-** ** * +]" 2
52 2 19 ALA O 2 23 ALA N . . 2.680 3.201 2.984 3.380 0.700 10 7 "[-** ** * +]" 2
53 2 20 GLU O 2 24 LYS H . . 1.790 2.929 2.231 3.313 1.523 9 9 "[*-**** *+*]" 2
54 2 20 GLU O 2 24 LYS N . . 2.680 3.735 3.130 4.075 1.395 9 9 "[*-**** *+*]" 2
55 2 21 GLU O 2 25 LEU H . . 1.790 2.945 2.405 3.969 2.179 9 10 [******-*+*] 2
56 2 21 GLU O 2 25 LEU N . . 2.680 3.772 3.230 4.726 2.046 9 10 [******-*+*] 2
57 2 22 ALA O 2 26 LEU H . . 1.790 2.360 2.067 2.845 1.055 9 6 "[ * *-* *+1]" 2
58 2 22 ALA O 2 26 LEU N . . 2.680 3.228 2.946 3.691 1.011 9 6 "[ * -.***+1]" 2
59 2 23 ALA O 2 27 GLU H . . 1.790 2.266 1.924 2.408 0.618 3 4 "[ *+*- 1]" 2
60 2 23 ALA O 2 27 GLU N . . 2.680 3.093 2.805 3.256 0.576 4 2 "[ +. - 1]" 2
61 2 37 LEU O 2 41 CYS H . . 1.790 2.509 2.162 2.825 1.035 3 9 "[**+****- *]" 2
62 2 37 LEU O 2 41 CYS N . . 2.680 3.405 3.000 3.770 1.090 3 9 "[-*+***** *]" 2
63 2 38 MET O 2 42 GLU H . . 1.790 2.356 2.087 2.706 0.916 6 6 "[*-* *+ *1]" 2
64 2 38 MET O 2 42 GLU N . . 2.680 3.269 2.965 3.675 0.995 6 7 "[*** *+- *1]" 2
65 2 39 LYS O 2 43 GLU H . . 1.790 2.230 1.908 2.706 0.916 10 4 "[* . - *+]" 2
66 2 39 LYS O 2 43 GLU N . . 2.680 3.055 2.757 3.498 0.818 10 4 "[* . - *+]" 2
67 2 40 LEU O 2 44 ALA H . . 1.790 3.053 2.642 3.544 1.754 9 10 [***-****+*] 2
68 2 40 LEU O 2 44 ALA N . . 2.680 3.900 3.582 4.348 1.668 10 10 [***-*****+] 2
69 2 41 CYS O 2 45 ALA H . . 1.790 2.778 2.267 3.149 1.359 9 9 "[**-*** *+*]" 2
70 2 41 CYS O 2 45 ALA N . . 2.680 3.677 3.213 4.031 1.351 9 10 [******-*+*] 2
71 2 42 GLU O 2 46 LYS H . . 1.790 2.055 1.952 2.299 0.509 8 1 "[ . + 1]" 2
72 2 42 GLU O 2 46 LYS N . . 2.680 2.869 2.765 3.132 0.452 8 0 "[ . 1]" 2
73 2 43 GLU O 2 47 LYS H . . 1.790 2.577 2.197 2.920 1.130 3 9 "[ *+*****-*]" 2
74 2 43 GLU O 2 47 LYS N . . 2.680 3.454 3.063 3.746 1.066 6 9 "[ **-*+****]" 2
75 2 44 ALA O 2 48 ALA H . . 1.790 3.075 2.829 3.303 1.513 6 10 [*-***+****] 2
76 2 44 ALA O 2 48 ALA N . . 2.680 3.922 3.704 4.152 1.472 6 10 [*-***+****] 2
77 2 45 ALA O 2 49 GLU H . . 1.790 2.606 2.414 2.862 1.072 4 10 [***+****-*] 2
78 2 45 ALA O 2 49 GLU N . . 2.680 3.444 3.186 3.671 0.991 4 10 [***+***-**] 2
79 2 46 LYS O 2 50 GLU H . . 1.790 2.315 2.118 2.496 0.706 8 6 "[ *-*.* + *]" 2
80 2 46 LYS O 2 50 GLU N . . 2.680 3.184 3.024 3.362 0.682 8 5 "[ * *.- + *]" 2
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