NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
620124 |
5uce   |
30222 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5uce
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 398
_Distance_constraint_stats_list.Viol_count 301
_Distance_constraint_stats_list.Viol_total 620.638
_Distance_constraint_stats_list.Viol_max 1.979
_Distance_constraint_stats_list.Viol_rms 0.0916
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0156
_Distance_constraint_stats_list.Viol_average_violations_only 0.2062
_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 2.088 0.211 2 0 "[ . 1]"
1 2 THR 3.915 1.979 4 1 "[ +. 1]"
1 3 PHE 0.510 0.177 4 0 "[ . 1]"
1 4 LYS 0.100 0.080 4 0 "[ . 1]"
1 5 ALA 0.000 0.000 . 0 "[ . 1]"
1 6 ILE 18.246 1.413 6 10 [*****+-***]
1 7 ILE 14.761 1.413 6 10 [*****+-***]
1 8 ASN 4.871 0.447 1 0 "[ . 1]"
1 9 GLY 0.000 0.000 . 0 "[ . 1]"
1 10 LYS 0.156 0.094 5 0 "[ . 1]"
1 11 THR 0.354 0.225 6 0 "[ . 1]"
1 12 LEU 0.354 0.225 6 0 "[ . 1]"
1 13 LYS 1.442 0.447 1 0 "[ . 1]"
1 14 GLY 0.174 0.144 2 0 "[ . 1]"
1 15 GLU 2.495 0.236 1 0 "[ . 1]"
1 16 THR 0.628 0.166 10 0 "[ . 1]"
1 17 THR 0.000 0.000 . 0 "[ . 1]"
1 18 THR 5.366 1.979 4 1 "[ +. 1]"
1 19 GLU 0.761 0.246 4 0 "[ . 1]"
1 20 ALA 3.145 0.245 3 0 "[ . 1]"
1 21 VAL 0.152 0.101 9 0 "[ . 1]"
1 22 ASP 0.092 0.051 10 0 "[ . 1]"
1 23 ALA 0.384 0.173 3 0 "[ . 1]"
1 24 ALA 0.177 0.099 3 0 "[ . 1]"
1 25 THR 6.449 0.647 1 5 "[+- ** * 1]"
1 26 ALA 0.842 0.192 10 0 "[ . 1]"
1 27 GLU 0.309 0.057 6 0 "[ . 1]"
1 28 LYS 2.560 0.647 1 2 "[+ .- 1]"
1 29 VAL 11.356 0.636 5 4 "[ - +* * 1]"
1 30 PHE 7.368 0.397 7 0 "[ . 1]"
1 31 LYS 0.536 0.157 3 0 "[ . 1]"
1 32 GLN 0.967 0.223 4 0 "[ . 1]"
1 33 TYR 0.158 0.157 3 0 "[ . 1]"
1 34 PHE 1.604 0.241 7 0 "[ . 1]"
1 35 ASN 0.074 0.021 6 0 "[ . 1]"
1 36 ASP 0.000 0.000 . 0 "[ . 1]"
1 37 ASN 1.614 0.241 7 0 "[ . 1]"
1 38 GLY 0.000 0.000 . 0 "[ . 1]"
1 39 LEU 0.308 0.133 6 0 "[ . 1]"
1 40 ASP 0.687 0.216 3 0 "[ . 1]"
1 41 GLY 0.687 0.216 3 0 "[ . 1]"
1 42 GLU 0.000 0.000 . 0 "[ . 1]"
1 43 TRP 0.575 0.173 3 0 "[ . 1]"
1 44 THR 1.181 0.169 4 0 "[ . 1]"
1 45 TYR 2.540 0.190 9 0 "[ . 1]"
1 46 ASP 2.057 0.219 4 0 "[ . 1]"
1 47 ASP 2.060 0.219 4 0 "[ . 1]"
1 48 ALA 0.299 0.064 1 0 "[ . 1]"
1 49 THR 1.869 0.268 5 0 "[ . 1]"
1 50 LYS 1.875 0.385 7 0 "[ . 1]"
1 51 THR 2.644 0.268 5 0 "[ . 1]"
1 52 PHE 1.579 0.203 8 0 "[ . 1]"
1 53 THR 1.294 0.218 4 0 "[ . 1]"
1 54 VAL 3.500 0.248 3 0 "[ . 1]"
1 55 THR 0.346 0.148 5 0 "[ . 1]"
1 56 GLU 0.029 0.029 9 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 1 MET QB . . 3.340 2.638 2.397 2.828 . 0 0 "[ . 1]" 1
2 1 1 MET H1 1 1 MET QG . . 4.090 3.609 2.729 4.301 0.211 3 0 "[ . 1]" 1
3 1 1 MET H1 1 19 GLU HA . . 4.880 4.789 4.564 4.838 . 0 0 "[ . 1]" 1
4 1 1 MET H1 1 20 ALA H . . 3.490 3.303 2.966 3.661 0.171 4 0 "[ . 1]" 1
5 1 1 MET HA 1 2 THR H . . 2.440 2.301 2.149 2.427 . 0 0 "[ . 1]" 1
6 1 1 MET QB 1 2 THR H . . 3.040 2.979 2.459 3.205 0.165 1 0 "[ . 1]" 1
7 1 1 MET QG 1 2 THR H . . 4.290 3.196 1.941 4.501 0.211 2 0 "[ . 1]" 1
8 1 2 THR H 1 2 THR HB . . 2.770 2.622 2.518 2.751 . 0 0 "[ . 1]" 1
9 1 2 THR H 1 2 THR MG . . 3.970 3.611 2.058 3.820 . 0 0 "[ . 1]" 1
10 1 2 THR H 1 20 ALA H . . 5.350 4.537 4.522 4.561 . 0 0 "[ . 1]" 1
11 1 2 THR HA 1 2 THR MG . . 3.070 2.429 2.163 3.202 0.132 4 0 "[ . 1]" 1
12 1 2 THR HA 1 19 GLU HA . . 3.310 2.114 1.998 2.328 . 0 0 "[ . 1]" 1
13 1 2 THR HA 1 19 GLU QG . . 4.680 2.672 1.948 4.682 0.002 6 0 "[ . 1]" 1
14 1 2 THR HB 1 3 PHE H . . 4.570 4.012 3.732 4.197 . 0 0 "[ . 1]" 1
15 1 2 THR MG 1 3 PHE H . . 3.460 2.480 2.125 3.637 0.177 4 0 "[ . 1]" 1
16 1 2 THR MG 1 3 PHE HA . . 4.550 3.413 3.235 3.713 . 0 0 "[ . 1]" 1
17 1 2 THR MG 1 18 THR H . . 4.220 4.335 3.741 6.199 1.979 4 1 "[ +. 1]" 1
18 1 2 THR MG 1 19 GLU HA . . 4.530 3.632 3.135 4.776 0.246 4 0 "[ . 1]" 1
19 1 3 PHE H 1 3 PHE HB2 . . 4.160 2.764 2.733 2.792 . 0 0 "[ . 1]" 1
20 1 3 PHE H 1 3 PHE QB . . 3.430 2.702 2.669 2.730 . 0 0 "[ . 1]" 1
21 1 3 PHE H 1 3 PHE HB3 . . 4.160 3.812 3.739 3.852 . 0 0 "[ . 1]" 1
22 1 3 PHE H 1 4 LYS H . . 4.550 4.401 4.382 4.406 . 0 0 "[ . 1]" 1
23 1 3 PHE H 1 17 THR HB . . 5.240 4.445 4.052 4.688 . 0 0 "[ . 1]" 1
24 1 3 PHE H 1 18 THR H . . 3.700 3.483 3.244 3.598 . 0 0 "[ . 1]" 1
25 1 3 PHE H 1 18 THR MG . . 4.370 4.295 3.857 4.529 0.159 2 0 "[ . 1]" 1
26 1 3 PHE H 1 19 GLU H . . 5.380 4.371 3.989 4.982 . 0 0 "[ . 1]" 1
27 1 3 PHE HA 1 4 LYS H . . 2.790 2.426 2.312 2.486 . 0 0 "[ . 1]" 1
28 1 3 PHE HA 1 4 LYS QB . . 4.540 3.935 3.881 4.059 . 0 0 "[ . 1]" 1
29 1 3 PHE HA 1 18 THR H . . 5.300 4.971 4.917 4.992 . 0 0 "[ . 1]" 1
30 1 3 PHE QB 1 4 LYS H . . 3.610 2.371 2.221 2.634 . 0 0 "[ . 1]" 1
31 1 3 PHE QB 1 18 THR MG . . 4.380 3.283 3.061 3.900 . 0 0 "[ . 1]" 1
32 1 3 PHE HB2 1 4 LYS H . . 4.380 3.741 3.570 3.937 . 0 0 "[ . 1]" 1
33 1 3 PHE HB3 1 4 LYS H . . 4.380 2.398 2.243 2.675 . 0 0 "[ . 1]" 1
34 1 4 LYS H 1 4 LYS QB . . 3.150 2.612 2.415 2.800 . 0 0 "[ . 1]" 1
35 1 4 LYS H 1 51 THR HA . . 3.650 2.716 2.550 3.111 . 0 0 "[ . 1]" 1
36 1 4 LYS H 1 51 THR MG . . 4.820 4.402 4.240 4.900 0.080 4 0 "[ . 1]" 1
37 1 4 LYS H 1 52 PHE H . . 4.670 3.866 3.449 4.348 . 0 0 "[ . 1]" 1
38 1 4 LYS H 1 52 PHE QD . . 4.900 4.411 3.070 4.920 0.020 3 0 "[ . 1]" 1
39 1 4 LYS HA 1 5 ALA H . . 3.410 2.191 2.149 2.329 . 0 0 "[ . 1]" 1
40 1 4 LYS HA 1 17 THR HA . . 3.540 2.014 1.984 2.172 . 0 0 "[ . 1]" 1
41 1 4 LYS HA 1 17 THR HB . . 4.740 3.009 2.265 3.852 . 0 0 "[ . 1]" 1
42 1 4 LYS HA 1 17 THR MG . . 3.900 2.712 2.058 3.197 . 0 0 "[ . 1]" 1
43 1 4 LYS QB 1 4 LYS QE . . 4.320 2.910 2.330 3.512 . 0 0 "[ . 1]" 1
44 1 4 LYS QB 1 17 THR HA . . 4.880 3.356 3.055 3.622 . 0 0 "[ . 1]" 1
45 1 4 LYS QB 1 17 THR MG . . 3.730 2.066 1.828 2.345 . 0 0 "[ . 1]" 1
46 1 4 LYS QB 1 51 THR HA . . 4.090 3.218 2.692 3.884 . 0 0 "[ . 1]" 1
47 1 4 LYS QD 1 51 THR MG . . 4.350 3.332 2.320 4.046 . 0 0 "[ . 1]" 1
48 1 4 LYS QE 1 17 THR MG . . 4.770 2.468 1.773 4.197 . 0 0 "[ . 1]" 1
49 1 4 LYS QG 1 5 ALA H . . 4.230 3.279 3.175 3.458 . 0 0 "[ . 1]" 1
50 1 4 LYS QG 1 51 THR HA . . 4.870 3.266 1.919 3.876 . 0 0 "[ . 1]" 1
51 1 5 ALA H 1 17 THR HA . . 4.630 2.584 2.275 2.781 . 0 0 "[ . 1]" 1
52 1 5 ALA H 1 17 THR MG . . 4.630 3.808 3.041 4.348 . 0 0 "[ . 1]" 1
53 1 5 ALA H 1 18 THR H . . 4.380 3.861 3.476 4.337 . 0 0 "[ . 1]" 1
54 1 5 ALA HA 1 6 ILE H . . 3.200 2.153 2.141 2.176 . 0 0 "[ . 1]" 1
55 1 5 ALA HA 1 51 THR MG . . 4.630 3.396 3.160 3.961 . 0 0 "[ . 1]" 1
56 1 5 ALA HA 1 52 PHE H . . 3.890 2.297 2.187 2.591 . 0 0 "[ . 1]" 1
57 1 5 ALA HA 1 52 PHE HB2 . . 4.600 2.115 1.986 2.305 . 0 0 "[ . 1]" 1
58 1 5 ALA HA 1 52 PHE QB . . 3.730 2.104 1.975 2.290 . 0 0 "[ . 1]" 1
59 1 5 ALA HA 1 52 PHE HB3 . . 4.600 3.786 3.482 3.941 . 0 0 "[ . 1]" 1
60 1 5 ALA MB 1 6 ILE H . . 4.180 3.173 2.972 3.380 . 0 0 "[ . 1]" 1
61 1 5 ALA MB 1 30 PHE QE . . 4.560 2.576 2.392 2.857 . 0 0 "[ . 1]" 1
62 1 5 ALA MB 1 52 PHE QB . . 4.230 2.056 1.940 2.466 . 0 0 "[ . 1]" 1
63 1 6 ILE H 1 6 ILE HB . . 3.630 2.428 2.382 2.501 . 0 0 "[ . 1]" 1
64 1 6 ILE H 1 7 ILE H . . 4.590 4.525 4.478 4.572 . 0 0 "[ . 1]" 1
65 1 6 ILE H 1 51 THR MG . . 4.190 3.364 3.026 3.613 . 0 0 "[ . 1]" 1
66 1 6 ILE H 1 52 PHE H . . 4.950 3.427 3.135 3.813 . 0 0 "[ . 1]" 1
67 1 6 ILE H 1 53 THR HA . . 4.140 3.379 3.212 3.812 . 0 0 "[ . 1]" 1
68 1 6 ILE HA 1 6 ILE MD . . 3.360 3.072 3.037 3.104 . 0 0 "[ . 1]" 1
69 1 6 ILE HA 1 6 ILE MG . . 3.280 2.451 2.430 2.480 . 0 0 "[ . 1]" 1
70 1 6 ILE HA 1 7 ILE H . . 2.720 2.206 2.195 2.213 . 0 0 "[ . 1]" 1
71 1 6 ILE HA 1 7 ILE MG . . 4.580 4.311 4.219 4.435 . 0 0 "[ . 1]" 1
72 1 6 ILE HA 1 15 GLU HA . . 3.400 2.665 2.496 2.745 . 0 0 "[ . 1]" 1
73 1 6 ILE HB 1 7 ILE H . . 4.320 4.100 4.077 4.145 . 0 0 "[ . 1]" 1
74 1 6 ILE HB 1 51 THR MG . . 3.490 3.652 3.582 3.693 0.203 6 0 "[ . 1]" 1
75 1 6 ILE HB 1 53 THR HA . . 4.570 2.964 2.556 3.253 . 0 0 "[ . 1]" 1
76 1 6 ILE MD 1 7 ILE H . . 3.410 4.792 4.780 4.823 1.413 6 10 [*****+-***] 1
77 1 6 ILE MD 1 15 GLU HA . . 4.350 4.537 4.398 4.586 0.236 1 0 "[ . 1]" 1
78 1 6 ILE MD 1 15 GLU QB . . 4.960 4.757 4.580 4.912 . 0 0 "[ . 1]" 1
79 1 6 ILE QG 1 7 ILE H . . 3.720 3.814 3.787 3.829 0.109 10 0 "[ . 1]" 1
80 1 6 ILE QG 1 15 GLU HA . . 4.830 3.142 2.937 3.332 . 0 0 "[ . 1]" 1
81 1 6 ILE QG 1 51 THR MG . . 4.530 3.532 3.505 3.560 . 0 0 "[ . 1]" 1
82 1 7 ILE H 1 15 GLU HA . . 3.650 2.950 2.856 3.094 . 0 0 "[ . 1]" 1
83 1 7 ILE H 1 54 VAL MG1 . . 5.500 5.430 5.363 5.489 . 0 0 "[ . 1]" 1
84 1 7 ILE HA 1 7 ILE QG . . 3.490 3.214 3.184 3.237 . 0 0 "[ . 1]" 1
85 1 7 ILE HA 1 8 ASN H . . 3.000 2.204 2.165 2.245 . 0 0 "[ . 1]" 1
86 1 7 ILE HA 1 54 VAL MG1 . . 4.140 3.066 2.979 3.178 . 0 0 "[ . 1]" 1
87 1 7 ILE HB 1 8 ASN HA . . 4.940 4.037 4.013 4.054 . 0 0 "[ . 1]" 1
88 1 7 ILE QG 1 15 GLU H . . 5.320 2.786 2.616 2.950 . 0 0 "[ . 1]" 1
89 1 7 ILE QG 1 16 THR H . . 5.170 3.874 3.815 3.938 . 0 0 "[ . 1]" 1
90 1 7 ILE MG 1 8 ASN H . . 4.310 3.291 3.214 3.361 . 0 0 "[ . 1]" 1
91 1 8 ASN H 1 8 ASN HB2 . . 3.920 2.918 2.777 3.096 . 0 0 "[ . 1]" 1
92 1 8 ASN H 1 8 ASN QB . . 3.410 2.752 2.700 2.829 . 0 0 "[ . 1]" 1
93 1 8 ASN H 1 8 ASN HB3 . . 3.920 3.499 3.135 3.925 0.005 4 0 "[ . 1]" 1
94 1 8 ASN H 1 9 GLY H . . 4.620 4.189 4.011 4.362 . 0 0 "[ . 1]" 1
95 1 8 ASN H 1 54 VAL H . . 4.310 4.546 4.528 4.558 0.248 3 0 "[ . 1]" 1
96 1 8 ASN H 1 54 VAL HB . . 3.880 3.724 2.916 4.090 0.210 9 0 "[ . 1]" 1
97 1 8 ASN H 1 54 VAL MG1 . . 4.380 3.374 2.705 3.815 . 0 0 "[ . 1]" 1
98 1 8 ASN H 1 55 THR H . . 5.120 4.568 4.546 4.588 . 0 0 "[ . 1]" 1
99 1 8 ASN H 1 55 THR HA . . 3.970 2.687 2.326 3.364 . 0 0 "[ . 1]" 1
100 1 8 ASN H 1 56 GLU H . . 4.310 3.434 2.057 4.310 . 0 0 "[ . 1]" 1
101 1 8 ASN HA 1 9 GLY H . . 3.380 2.204 2.143 2.300 . 0 0 "[ . 1]" 1
102 1 8 ASN HA 1 13 LYS QG . . 5.500 5.427 4.968 5.947 0.447 1 0 "[ . 1]" 1
103 1 8 ASN QB 1 55 THR HA . . 3.800 3.228 2.448 3.810 0.010 5 0 "[ . 1]" 1
104 1 8 ASN QB 1 55 THR MG . . 4.030 2.713 2.170 3.618 . 0 0 "[ . 1]" 1
105 1 8 ASN HB2 1 55 THR HA . . 4.380 3.818 2.485 4.384 0.004 9 0 "[ . 1]" 1
106 1 8 ASN HB3 1 55 THR HA . . 4.380 3.776 2.787 4.528 0.148 5 0 "[ . 1]" 1
107 1 9 GLY QA 1 56 GLU H . . 4.570 2.534 2.012 3.005 . 0 0 "[ . 1]" 1
108 1 9 GLY QA 1 56 GLU QB . . 4.430 2.467 1.922 3.993 . 0 0 "[ . 1]" 1
109 1 10 LYS H 1 10 LYS QB . . 3.420 2.261 2.143 2.576 . 0 0 "[ . 1]" 1
110 1 10 LYS H 1 10 LYS QG . . 4.120 3.133 1.920 3.915 . 0 0 "[ . 1]" 1
111 1 10 LYS HA 1 10 LYS QE . . 4.600 4.363 3.972 4.694 0.094 5 0 "[ . 1]" 1
112 1 10 LYS HA 1 10 LYS QG . . 3.480 2.405 2.121 3.341 . 0 0 "[ . 1]" 1
113 1 11 THR H 1 12 LEU H . . 3.390 2.215 2.210 2.219 . 0 0 "[ . 1]" 1
114 1 11 THR HA 1 11 THR HG1 . . 3.600 3.155 2.451 3.407 . 0 0 "[ . 1]" 1
115 1 11 THR HG1 1 12 LEU H . . 4.470 4.124 3.617 4.695 0.225 6 0 "[ . 1]" 1
116 1 12 LEU H 1 12 LEU QB . . 3.510 2.758 2.466 3.180 . 0 0 "[ . 1]" 1
117 1 12 LEU H 1 12 LEU QD . . 4.530 3.256 2.132 3.954 . 0 0 "[ . 1]" 1
118 1 12 LEU HA 1 12 LEU QD . . 3.740 2.985 2.123 3.363 . 0 0 "[ . 1]" 1
119 1 12 LEU HA 1 13 LYS H . . 3.250 2.195 2.156 2.319 . 0 0 "[ . 1]" 1
120 1 12 LEU QD 1 13 LYS H . . 4.520 3.185 1.989 4.351 . 0 0 "[ . 1]" 1
121 1 13 LYS H 1 13 LYS QD . . 3.870 2.561 1.993 3.968 0.098 3 0 "[ . 1]" 1
122 1 13 LYS HA 1 13 LYS QD . . 4.630 3.344 2.490 4.261 . 0 0 "[ . 1]" 1
123 1 13 LYS HA 1 13 LYS QG . . 3.580 2.564 2.138 3.405 . 0 0 "[ . 1]" 1
124 1 13 LYS QG 1 14 GLY H . . 3.380 3.333 3.201 3.524 0.144 2 0 "[ . 1]" 1
125 1 14 GLY QA 1 15 GLU H . . 2.870 2.147 2.120 2.178 . 0 0 "[ . 1]" 1
126 1 15 GLU H 1 16 THR HA . . 4.870 4.933 4.878 5.036 0.166 10 0 "[ . 1]" 1
127 1 15 GLU HA 1 16 THR H . . 3.200 2.139 2.138 2.141 . 0 0 "[ . 1]" 1
128 1 16 THR HA 1 16 THR MG . . 3.550 2.383 1.962 3.203 . 0 0 "[ . 1]" 1
129 1 16 THR HB 1 17 THR H . . 4.710 3.270 2.622 3.825 . 0 0 "[ . 1]" 1
130 1 16 THR MG 1 17 THR H . . 4.390 2.794 1.969 3.635 . 0 0 "[ . 1]" 1
131 1 17 THR H 1 18 THR H . . 5.170 4.496 4.402 4.538 . 0 0 "[ . 1]" 1
132 1 17 THR HA 1 17 THR MG . . 3.310 2.338 1.974 2.480 . 0 0 "[ . 1]" 1
133 1 17 THR HA 1 18 THR H . . 3.390 2.419 2.342 2.526 . 0 0 "[ . 1]" 1
134 1 17 THR HB 1 18 THR H . . 3.390 2.426 2.226 2.682 . 0 0 "[ . 1]" 1
135 1 17 THR MG 1 18 THR H . . 4.430 3.670 3.057 3.896 . 0 0 "[ . 1]" 1
136 1 18 THR H 1 18 THR MG . . 4.070 2.535 2.353 2.690 . 0 0 "[ . 1]" 1
137 1 18 THR H 1 19 GLU H . . 5.500 4.162 4.015 4.326 . 0 0 "[ . 1]" 1
138 1 18 THR HA 1 19 GLU H . . 3.180 2.215 2.152 2.319 . 0 0 "[ . 1]" 1
139 1 18 THR HB 1 19 GLU H . . 4.600 4.080 3.864 4.208 . 0 0 "[ . 1]" 1
140 1 18 THR MG 1 19 GLU H . . 4.400 3.805 3.445 4.052 . 0 0 "[ . 1]" 1
141 1 18 THR MG 1 19 GLU HA . . 4.880 4.259 3.911 4.461 . 0 0 "[ . 1]" 1
142 1 18 THR MG 1 20 ALA H . . 4.740 4.873 4.519 4.985 0.245 3 0 "[ . 1]" 1
143 1 18 THR MG 1 20 ALA MB . . 3.890 3.481 3.262 3.713 . 0 0 "[ . 1]" 1
144 1 18 THR MG 1 30 PHE QE . . 4.200 3.924 2.705 4.421 0.221 6 0 "[ . 1]" 1
145 1 19 GLU H 1 19 GLU QB . . 3.290 2.387 2.227 2.615 . 0 0 "[ . 1]" 1
146 1 19 GLU H 1 19 GLU QG . . 3.930 2.907 1.927 4.051 0.121 7 0 "[ . 1]" 1
147 1 19 GLU H 1 20 ALA H . . 5.500 4.573 4.466 4.618 . 0 0 "[ . 1]" 1
148 1 19 GLU HA 1 19 GLU QG . . 3.440 2.561 2.267 3.385 . 0 0 "[ . 1]" 1
149 1 19 GLU HA 1 20 ALA H . . 2.850 2.214 2.148 2.248 . 0 0 "[ . 1]" 1
150 1 19 GLU QB 1 20 ALA H . . 3.810 3.044 2.781 3.755 . 0 0 "[ . 1]" 1
151 1 19 GLU QG 1 20 ALA H . . 4.300 3.698 2.055 4.533 0.233 10 0 "[ . 1]" 1
152 1 20 ALA HA 1 21 VAL H . . 2.720 2.371 2.163 2.590 . 0 0 "[ . 1]" 1
153 1 20 ALA MB 1 21 VAL H . . 3.000 2.489 2.009 3.046 0.046 5 0 "[ . 1]" 1
154 1 20 ALA MB 1 22 ASP H . . 3.320 3.115 3.108 3.124 . 0 0 "[ . 1]" 1
155 1 20 ALA MB 1 25 THR HB . . 3.780 2.258 2.059 2.370 . 0 0 "[ . 1]" 1
156 1 20 ALA MB 1 26 ALA H . . 3.030 3.051 2.639 3.222 0.192 10 0 "[ . 1]" 1
157 1 20 ALA MB 1 26 ALA HA . . 3.940 3.204 2.865 3.536 . 0 0 "[ . 1]" 1
158 1 20 ALA MB 1 26 ALA MB . . 3.720 2.385 1.957 2.709 . 0 0 "[ . 1]" 1
159 1 21 VAL H 1 21 VAL HB . . 3.160 2.698 2.506 3.116 . 0 0 "[ . 1]" 1
160 1 21 VAL H 1 21 VAL QG . . 2.640 2.356 1.919 2.741 0.101 9 0 "[ . 1]" 1
161 1 21 VAL H 1 22 ASP H . . 3.150 2.167 1.894 2.650 . 0 0 "[ . 1]" 1
162 1 21 VAL HA 1 21 VAL QG . . 2.930 2.153 2.096 2.282 . 0 0 "[ . 1]" 1
163 1 21 VAL HB 1 22 ASP H . . 4.160 2.976 2.512 4.004 . 0 0 "[ . 1]" 1
164 1 21 VAL QG 1 22 ASP H . . 3.360 2.858 2.138 3.171 . 0 0 "[ . 1]" 1
165 1 21 VAL QG 1 25 THR HB . . 4.320 3.721 2.955 4.077 . 0 0 "[ . 1]" 1
166 1 22 ASP H 1 22 ASP QB . . 3.510 2.648 2.534 2.742 . 0 0 "[ . 1]" 1
167 1 22 ASP H 1 25 THR HA . . 5.230 4.438 4.414 4.486 . 0 0 "[ . 1]" 1
168 1 22 ASP H 1 25 THR HB . . 3.020 2.103 1.985 2.205 . 0 0 "[ . 1]" 1
169 1 22 ASP HA 1 23 ALA H . . 2.800 2.569 2.491 2.625 . 0 0 "[ . 1]" 1
170 1 22 ASP HA 1 24 ALA H . . 4.510 4.232 4.223 4.249 . 0 0 "[ . 1]" 1
171 1 22 ASP QB 1 23 ALA H . . 2.690 2.271 1.992 2.741 0.051 10 0 "[ . 1]" 1
172 1 22 ASP QB 1 24 ALA H . . 3.060 2.396 2.225 2.501 . 0 0 "[ . 1]" 1
173 1 22 ASP QB 1 25 THR H . . 3.990 2.656 2.393 2.791 . 0 0 "[ . 1]" 1
174 1 23 ALA H 1 23 ALA MB . . 2.730 2.180 2.037 2.236 . 0 0 "[ . 1]" 1
175 1 23 ALA H 1 24 ALA H . . 3.120 2.590 2.571 2.612 . 0 0 "[ . 1]" 1
176 1 23 ALA H 1 24 ALA HA . . 5.500 5.211 5.185 5.242 . 0 0 "[ . 1]" 1
177 1 23 ALA HA 1 43 TRP HZ2 . . 5.080 4.279 4.220 4.294 . 0 0 "[ . 1]" 1
178 1 23 ALA MB 1 43 TRP HH2 . . 3.910 3.445 2.999 4.083 0.173 3 0 "[ . 1]" 1
179 1 23 ALA MB 1 43 TRP HZ2 . . 4.200 3.800 3.523 3.941 . 0 0 "[ . 1]" 1
180 1 24 ALA H 1 24 ALA MB . . 2.470 2.196 2.186 2.205 . 0 0 "[ . 1]" 1
181 1 24 ALA H 1 26 ALA H . . 4.480 4.194 4.118 4.229 . 0 0 "[ . 1]" 1
182 1 24 ALA H 1 27 GLU HB3 . . 5.480 4.914 4.877 4.956 . 0 0 "[ . 1]" 1
183 1 24 ALA HA 1 27 GLU H . . 3.570 3.051 2.989 3.141 . 0 0 "[ . 1]" 1
184 1 24 ALA HA 1 27 GLU HB3 . . 4.020 2.139 2.099 2.222 . 0 0 "[ . 1]" 1
185 1 24 ALA HA 1 28 LYS H . . 4.210 3.909 3.699 4.019 . 0 0 "[ . 1]" 1
186 1 24 ALA MB 1 25 THR H . . 2.820 2.777 2.712 2.919 0.099 3 0 "[ . 1]" 1
187 1 24 ALA MB 1 27 GLU HB2 . . 5.120 4.697 4.605 4.829 . 0 0 "[ . 1]" 1
188 1 24 ALA MB 1 27 GLU HB3 . . 4.300 3.485 3.411 3.621 . 0 0 "[ . 1]" 1
189 1 24 ALA MB 1 28 LYS H . . 4.780 4.088 4.031 4.123 . 0 0 "[ . 1]" 1
190 1 25 THR H 1 25 THR HB . . 3.120 2.610 2.571 2.719 . 0 0 "[ . 1]" 1
191 1 25 THR H 1 26 ALA H . . 2.900 2.808 2.668 2.881 . 0 0 "[ . 1]" 1
192 1 25 THR H 1 26 ALA MB . . 4.730 4.474 4.365 4.549 . 0 0 "[ . 1]" 1
193 1 25 THR HA 1 25 THR MG . . 3.370 2.373 2.350 2.387 . 0 0 "[ . 1]" 1
194 1 25 THR HA 1 27 GLU H . . 4.270 4.233 4.175 4.315 0.045 9 0 "[ . 1]" 1
195 1 25 THR HA 1 28 LYS QB . . 4.040 3.605 2.866 4.083 0.043 10 0 "[ . 1]" 1
196 1 25 THR HA 1 28 LYS QD . . 5.200 4.423 3.458 5.847 0.647 1 2 "[+ .- 1]" 1
197 1 25 THR HB 1 26 ALA H . . 2.900 2.616 2.505 2.696 . 0 0 "[ . 1]" 1
198 1 25 THR HB 1 29 VAL H . . 5.500 5.976 5.781 6.136 0.636 5 4 "[ - +* * 1]" 1
199 1 25 THR MG 1 29 VAL H . . 4.550 4.328 4.300 4.356 . 0 0 "[ . 1]" 1
200 1 26 ALA H 1 26 ALA MB . . 2.870 2.157 2.069 2.266 . 0 0 "[ . 1]" 1
201 1 26 ALA H 1 27 GLU H . . 3.050 2.416 2.373 2.534 . 0 0 "[ . 1]" 1
202 1 26 ALA H 1 27 GLU HB3 . . 4.890 4.473 4.417 4.562 . 0 0 "[ . 1]" 1
203 1 26 ALA HA 1 28 LYS H . . 4.750 4.314 4.201 4.496 . 0 0 "[ . 1]" 1
204 1 26 ALA HA 1 29 VAL H . . 4.120 3.445 3.332 3.648 . 0 0 "[ . 1]" 1
205 1 26 ALA HA 1 29 VAL HB . . 3.990 3.459 3.270 3.959 . 0 0 "[ . 1]" 1
206 1 26 ALA MB 1 27 GLU H . . 3.240 2.910 2.862 2.971 . 0 0 "[ . 1]" 1
207 1 26 ALA MB 1 52 PHE QE . . 3.980 2.664 2.352 3.528 . 0 0 "[ . 1]" 1
208 1 27 GLU H 1 27 GLU HB3 . . 2.880 2.309 2.275 2.335 . 0 0 "[ . 1]" 1
209 1 27 GLU H 1 27 GLU QG . . 4.100 3.927 3.865 4.055 . 0 0 "[ . 1]" 1
210 1 27 GLU H 1 28 LYS H . . 3.260 2.435 2.394 2.472 . 0 0 "[ . 1]" 1
211 1 27 GLU H 1 30 PHE QD . . 5.490 4.635 4.607 4.681 . 0 0 "[ . 1]" 1
212 1 27 GLU HA 1 27 GLU QG . . 3.640 2.560 2.522 2.591 . 0 0 "[ . 1]" 1
213 1 27 GLU HA 1 30 PHE QD . . 4.510 3.063 2.277 3.497 . 0 0 "[ . 1]" 1
214 1 27 GLU HA 1 43 TRP HZ2 . . 4.680 3.694 3.362 4.297 . 0 0 "[ . 1]" 1
215 1 27 GLU HB2 1 43 TRP HH2 . . 4.340 4.280 4.138 4.397 0.057 6 0 "[ . 1]" 1
216 1 27 GLU HB3 1 28 LYS H . . 2.900 2.822 2.701 2.895 . 0 0 "[ . 1]" 1
217 1 28 LYS H 1 28 LYS QB . . 3.030 2.439 2.191 2.642 . 0 0 "[ . 1]" 1
218 1 28 LYS H 1 28 LYS QG . . 3.340 2.364 1.923 2.887 . 0 0 "[ . 1]" 1
219 1 28 LYS H 1 29 VAL H . . 3.280 2.407 2.333 2.559 . 0 0 "[ . 1]" 1
220 1 28 LYS H 1 29 VAL QG . . 4.400 3.938 3.760 4.012 . 0 0 "[ . 1]" 1
221 1 28 LYS HA 1 28 LYS QD . . 3.540 3.249 2.004 3.730 0.190 2 0 "[ . 1]" 1
222 1 28 LYS HA 1 28 LYS QG . . 3.630 3.073 2.292 3.428 . 0 0 "[ . 1]" 1
223 1 28 LYS HA 1 31 LYS HB2 . . 4.990 4.619 3.763 5.001 0.011 4 0 "[ . 1]" 1
224 1 28 LYS HA 1 31 LYS QB . . 4.140 3.309 2.724 4.011 . 0 0 "[ . 1]" 1
225 1 28 LYS HA 1 31 LYS HB3 . . 4.990 3.491 2.756 4.672 . 0 0 "[ . 1]" 1
226 1 28 LYS QB 1 28 LYS QD . . 3.330 2.114 2.005 2.441 . 0 0 "[ . 1]" 1
227 1 28 LYS QB 1 28 LYS QE . . 4.180 3.286 2.107 3.824 . 0 0 "[ . 1]" 1
228 1 28 LYS QB 1 31 LYS QG . . 4.630 3.698 3.485 3.965 . 0 0 "[ . 1]" 1
229 1 29 VAL H 1 29 VAL HB . . 2.880 2.477 2.341 2.670 . 0 0 "[ . 1]" 1
230 1 29 VAL H 1 29 VAL QG . . 2.970 2.319 2.029 2.469 . 0 0 "[ . 1]" 1
231 1 29 VAL H 1 30 PHE H . . 3.420 2.400 2.310 2.707 . 0 0 "[ . 1]" 1
232 1 29 VAL H 1 30 PHE QD . . 4.660 4.999 4.915 5.057 0.397 7 0 "[ . 1]" 1
233 1 29 VAL H 1 31 LYS H . . 4.780 4.013 3.770 4.225 . 0 0 "[ . 1]" 1
234 1 29 VAL HA 1 29 VAL QG . . 3.080 2.165 2.090 2.248 . 0 0 "[ . 1]" 1
235 1 29 VAL HA 1 32 GLN H . . 4.410 3.947 3.661 4.244 . 0 0 "[ . 1]" 1
236 1 29 VAL HA 1 32 GLN QB . . 3.990 3.872 3.161 4.213 0.223 4 0 "[ . 1]" 1
237 1 29 VAL HB 1 30 PHE H . . 3.720 3.944 3.899 4.002 0.282 5 0 "[ . 1]" 1
238 1 29 VAL QG 1 33 TYR QE . . 3.710 2.879 2.310 3.568 . 0 0 "[ . 1]" 1
239 1 30 PHE H 1 30 PHE QD . . 4.660 3.540 3.261 3.635 . 0 0 "[ . 1]" 1
240 1 30 PHE H 1 31 LYS H . . 4.370 2.420 2.243 2.583 . 0 0 "[ . 1]" 1
241 1 30 PHE H 1 31 LYS QG . . 4.160 3.956 3.416 4.313 0.153 4 0 "[ . 1]" 1
242 1 30 PHE H 1 33 TYR H . . 5.040 4.877 4.725 5.012 . 0 0 "[ . 1]" 1
243 1 30 PHE HA 1 30 PHE QD . . 3.670 2.197 1.985 2.381 . 0 0 "[ . 1]" 1
244 1 30 PHE HA 1 33 TYR H . . 4.460 3.023 2.811 3.452 . 0 0 "[ . 1]" 1
245 1 30 PHE HA 1 33 TYR QB . . 4.110 2.262 2.056 2.933 . 0 0 "[ . 1]" 1
246 1 30 PHE QB 1 31 LYS H . . 4.530 2.891 2.606 3.016 . 0 0 "[ . 1]" 1
247 1 30 PHE QE 1 52 PHE QB . . 4.110 3.587 3.218 3.754 . 0 0 "[ . 1]" 1
248 1 30 PHE QE 1 52 PHE QD . . 3.870 2.973 2.160 4.073 0.203 8 0 "[ . 1]" 1
249 1 31 LYS H 1 31 LYS QB . . 3.470 2.397 2.292 2.630 . 0 0 "[ . 1]" 1
250 1 31 LYS H 1 32 GLN H . . 4.020 2.770 2.705 2.835 . 0 0 "[ . 1]" 1
251 1 31 LYS HA 1 33 TYR H . . 4.490 4.293 3.990 4.491 0.001 4 0 "[ . 1]" 1
252 1 31 LYS HA 1 35 ASN H . . 4.790 4.721 4.513 4.811 0.021 6 0 "[ . 1]" 1
253 1 31 LYS QB 1 32 GLN H . . 4.200 3.358 2.137 3.594 . 0 0 "[ . 1]" 1
254 1 31 LYS QG 1 33 TYR H . . 4.820 4.347 4.209 4.977 0.157 3 0 "[ . 1]" 1
255 1 32 GLN H 1 32 GLN QB . . 3.250 2.295 2.154 2.514 . 0 0 "[ . 1]" 1
256 1 32 GLN H 1 33 TYR H . . 3.730 2.385 2.283 2.737 . 0 0 "[ . 1]" 1
257 1 32 GLN HA 1 32 GLN QG . . 3.890 2.598 2.096 3.324 . 0 0 "[ . 1]" 1
258 1 32 GLN HA 1 34 PHE H . . 4.790 4.606 4.300 4.796 0.006 3 0 "[ . 1]" 1
259 1 32 GLN HA 1 35 ASN H . . 4.990 3.765 3.620 4.153 . 0 0 "[ . 1]" 1
260 1 32 GLN HA 1 35 ASN QB . . 4.400 3.124 2.775 3.869 . 0 0 "[ . 1]" 1
261 1 32 GLN QB 1 33 TYR H . . 3.880 2.909 2.657 3.592 . 0 0 "[ . 1]" 1
262 1 33 TYR H 1 33 TYR QB . . 3.450 2.187 2.133 2.207 . 0 0 "[ . 1]" 1
263 1 33 TYR H 1 33 TYR QD . . 4.460 2.714 2.220 3.359 . 0 0 "[ . 1]" 1
264 1 33 TYR H 1 34 PHE H . . 4.060 2.525 2.322 2.714 . 0 0 "[ . 1]" 1
265 1 33 TYR HA 1 33 TYR QD . . 4.040 2.661 2.160 3.055 . 0 0 "[ . 1]" 1
266 1 33 TYR QB 1 34 PHE H . . 3.780 2.608 2.427 2.950 . 0 0 "[ . 1]" 1
267 1 33 TYR QB 1 35 ASN H . . 4.550 4.467 4.344 4.506 . 0 0 "[ . 1]" 1
268 1 34 PHE H 1 35 ASN H . . 4.250 2.726 2.674 2.769 . 0 0 "[ . 1]" 1
269 1 34 PHE QB 1 37 ASN H . . 4.700 4.853 4.638 4.941 0.241 7 0 "[ . 1]" 1
270 1 35 ASN H 1 35 ASN QB . . 3.420 2.237 2.198 2.257 . 0 0 "[ . 1]" 1
271 1 35 ASN H 1 37 ASN H . . 4.800 4.423 4.001 4.699 . 0 0 "[ . 1]" 1
272 1 35 ASN QB 1 36 ASP H . . 3.810 2.945 2.889 3.001 . 0 0 "[ . 1]" 1
273 1 36 ASP H 1 36 ASP QB . . 3.750 2.265 2.205 2.496 . 0 0 "[ . 1]" 1
274 1 36 ASP H 1 37 ASN H . . 4.260 2.665 2.398 2.863 . 0 0 "[ . 1]" 1
275 1 36 ASP QB 1 37 ASN H . . 3.920 2.589 2.416 2.853 . 0 0 "[ . 1]" 1
276 1 37 ASN H 1 37 ASN QD . . 4.680 3.671 1.922 4.699 0.019 4 0 "[ . 1]" 1
277 1 37 ASN H 1 38 GLY H . . 3.890 2.208 2.007 2.411 . 0 0 "[ . 1]" 1
278 1 37 ASN H 1 39 LEU H . . 3.880 3.797 3.534 3.848 . 0 0 "[ . 1]" 1
279 1 38 GLY H 1 39 LEU H . . 3.190 2.509 2.326 2.656 . 0 0 "[ . 1]" 1
280 1 39 LEU H 1 39 LEU QB . . 2.470 2.462 2.371 2.603 0.133 6 0 "[ . 1]" 1
281 1 39 LEU HA 1 40 ASP H . . 3.150 2.404 2.149 2.510 . 0 0 "[ . 1]" 1
282 1 39 LEU QB 1 40 ASP H . . 4.380 2.581 2.161 3.499 . 0 0 "[ . 1]" 1
283 1 39 LEU QB 1 40 ASP HA . . 4.470 4.103 3.756 4.423 . 0 0 "[ . 1]" 1
284 1 40 ASP H 1 41 GLY H . . 4.200 3.963 2.392 4.416 0.216 3 0 "[ . 1]" 1
285 1 41 GLY QA 1 42 GLU H . . 3.080 2.223 2.119 2.283 . 0 0 "[ . 1]" 1
286 1 42 GLU H 1 42 GLU QG . . 3.710 2.924 2.499 3.113 . 0 0 "[ . 1]" 1
287 1 42 GLU H 1 43 TRP H . . 4.720 4.446 4.299 4.511 . 0 0 "[ . 1]" 1
288 1 42 GLU H 1 54 VAL MG1 . . 4.760 3.653 3.417 3.913 . 0 0 "[ . 1]" 1
289 1 42 GLU H 1 54 VAL MG2 . . 5.500 4.981 4.974 4.992 . 0 0 "[ . 1]" 1
290 1 42 GLU QG 1 43 TRP H . . 4.750 3.987 3.474 4.124 . 0 0 "[ . 1]" 1
291 1 43 TRP H 1 43 TRP HB3 . . 3.260 3.009 2.970 3.031 . 0 0 "[ . 1]" 1
292 1 43 TRP H 1 43 TRP HD1 . . 3.600 2.337 2.269 2.375 . 0 0 "[ . 1]" 1
293 1 43 TRP HA 1 43 TRP HD1 . . 4.380 4.336 4.308 4.362 . 0 0 "[ . 1]" 1
294 1 43 TRP HA 1 43 TRP HE3 . . 5.340 4.370 4.321 4.409 . 0 0 "[ . 1]" 1
295 1 43 TRP HA 1 44 THR H . . 3.120 2.185 2.175 2.236 . 0 0 "[ . 1]" 1
296 1 43 TRP HA 1 54 VAL HA . . 3.550 3.125 2.853 3.652 0.102 6 0 "[ . 1]" 1
297 1 43 TRP HA 1 54 VAL MG2 . . 4.590 2.229 1.970 2.686 . 0 0 "[ . 1]" 1
298 1 43 TRP HB2 1 44 THR H . . 3.750 3.131 2.938 3.169 . 0 0 "[ . 1]" 1
299 1 43 TRP HE3 1 44 THR H . . 4.720 3.895 3.586 4.010 . 0 0 "[ . 1]" 1
300 1 43 TRP HE3 1 54 VAL MG2 . . 5.110 3.990 3.678 4.196 . 0 0 "[ . 1]" 1
301 1 44 THR H 1 44 THR HB . . 3.980 3.143 2.737 3.712 . 0 0 "[ . 1]" 1
302 1 44 THR H 1 44 THR MG . . 3.980 3.228 2.187 3.847 . 0 0 "[ . 1]" 1
303 1 44 THR HA 1 44 THR MG . . 3.660 2.244 1.989 2.461 . 0 0 "[ . 1]" 1
304 1 44 THR HA 1 45 TYR H . . 3.190 2.373 2.289 2.473 . 0 0 "[ . 1]" 1
305 1 44 THR HB 1 45 TYR H . . 3.230 3.016 2.267 3.399 0.169 4 0 "[ . 1]" 1
306 1 44 THR MG 1 45 TYR H . . 3.730 2.720 1.917 3.863 0.133 10 0 "[ . 1]" 1
307 1 45 TYR H 1 45 TYR HB2 . . 3.760 3.694 3.655 3.749 . 0 0 "[ . 1]" 1
308 1 45 TYR H 1 45 TYR QB . . 3.180 3.089 2.973 3.183 0.003 6 0 "[ . 1]" 1
309 1 45 TYR H 1 45 TYR HB3 . . 3.760 3.315 3.126 3.442 . 0 0 "[ . 1]" 1
310 1 45 TYR H 1 46 ASP H . . 4.710 4.057 3.931 4.292 . 0 0 "[ . 1]" 1
311 1 45 TYR H 1 52 PHE HA . . 5.500 5.096 4.908 5.165 . 0 0 "[ . 1]" 1
312 1 45 TYR HA 1 46 ASP H . . 3.010 2.170 2.136 2.193 . 0 0 "[ . 1]" 1
313 1 45 TYR HA 1 52 PHE HA . . 3.520 3.622 3.187 3.710 0.190 9 0 "[ . 1]" 1
314 1 45 TYR QB 1 46 ASP H . . 4.340 3.544 3.326 3.640 . 0 0 "[ . 1]" 1
315 1 46 ASP H 1 46 ASP HB2 . . 3.340 2.784 2.534 2.899 . 0 0 "[ . 1]" 1
316 1 46 ASP H 1 46 ASP HB3 . . 3.960 3.781 3.717 3.847 . 0 0 "[ . 1]" 1
317 1 46 ASP H 1 47 ASP H . . 4.530 3.872 3.798 3.951 . 0 0 "[ . 1]" 1
318 1 46 ASP H 1 51 THR H . . 4.070 3.713 3.628 3.755 . 0 0 "[ . 1]" 1
319 1 46 ASP H 1 52 PHE HA . . 4.320 3.241 3.088 3.396 . 0 0 "[ . 1]" 1
320 1 46 ASP H 1 53 THR H . . 5.030 4.835 4.708 4.949 . 0 0 "[ . 1]" 1
321 1 46 ASP H 1 53 THR MG . . 5.500 5.089 5.083 5.107 . 0 0 "[ . 1]" 1
322 1 46 ASP HA 1 47 ASP H . . 2.430 2.247 2.236 2.262 . 0 0 "[ . 1]" 1
323 1 46 ASP HA 1 48 ALA H . . 3.680 3.314 3.299 3.324 . 0 0 "[ . 1]" 1
324 1 46 ASP HB2 1 49 THR H . . 4.410 3.720 3.589 4.063 . 0 0 "[ . 1]" 1
325 1 46 ASP HB2 1 50 LYS H . . 4.390 4.119 4.028 4.406 0.016 9 0 "[ . 1]" 1
326 1 46 ASP HB2 1 51 THR H . . 3.780 2.750 2.631 3.029 . 0 0 "[ . 1]" 1
327 1 46 ASP HB2 1 51 THR HB . . 4.790 3.545 3.285 3.799 . 0 0 "[ . 1]" 1
328 1 46 ASP HB3 1 47 ASP H . . 3.840 4.044 4.038 4.059 0.219 4 0 "[ . 1]" 1
329 1 46 ASP HB3 1 48 ALA H . . 4.330 3.747 3.635 3.832 . 0 0 "[ . 1]" 1
330 1 46 ASP HB3 1 51 THR H . . 4.380 4.188 3.952 4.284 . 0 0 "[ . 1]" 1
331 1 47 ASP H 1 47 ASP HB2 . . 3.230 2.166 2.148 2.180 . 0 0 "[ . 1]" 1
332 1 47 ASP H 1 47 ASP QB . . 2.650 2.122 2.107 2.134 . 0 0 "[ . 1]" 1
333 1 47 ASP H 1 47 ASP HB3 . . 3.230 3.041 3.035 3.046 . 0 0 "[ . 1]" 1
334 1 47 ASP H 1 48 ALA H . . 3.300 2.473 2.435 2.525 . 0 0 "[ . 1]" 1
335 1 47 ASP H 1 48 ALA MB . . 4.580 4.117 4.038 4.200 . 0 0 "[ . 1]" 1
336 1 47 ASP H 1 49 THR H . . 4.510 4.305 4.257 4.379 . 0 0 "[ . 1]" 1
337 1 47 ASP HA 1 50 LYS H . . 3.010 2.725 2.702 2.740 . 0 0 "[ . 1]" 1
338 1 47 ASP HA 1 50 LYS QG . . 4.340 3.401 3.098 4.319 . 0 0 "[ . 1]" 1
339 1 47 ASP QB 1 48 ALA H . . 3.020 2.983 2.972 3.014 . 0 0 "[ . 1]" 1
340 1 47 ASP HB2 1 48 ALA H . . 3.660 3.654 3.647 3.676 0.016 2 0 "[ . 1]" 1
341 1 47 ASP HB3 1 48 ALA H . . 3.660 3.162 3.146 3.201 . 0 0 "[ . 1]" 1
342 1 48 ALA H 1 48 ALA HA . . 2.880 2.772 2.761 2.780 . 0 0 "[ . 1]" 1
343 1 48 ALA H 1 48 ALA MB . . 2.400 2.158 2.034 2.232 . 0 0 "[ . 1]" 1
344 1 48 ALA H 1 49 THR H . . 2.710 2.738 2.713 2.774 0.064 1 0 "[ . 1]" 1
345 1 48 ALA H 1 49 THR MG . . 4.320 4.062 3.983 4.096 . 0 0 "[ . 1]" 1
346 1 48 ALA H 1 50 LYS H . . 3.730 3.694 3.688 3.702 . 0 0 "[ . 1]" 1
347 1 48 ALA MB 1 49 THR H . . 3.320 2.785 2.694 2.890 . 0 0 "[ . 1]" 1
348 1 48 ALA MB 1 49 THR HA . . 4.730 4.106 4.066 4.159 . 0 0 "[ . 1]" 1
349 1 48 ALA MB 1 49 THR HB . . 5.340 4.424 3.707 4.919 . 0 0 "[ . 1]" 1
350 1 48 ALA MB 1 49 THR MG . . 3.560 2.706 2.295 3.297 . 0 0 "[ . 1]" 1
351 1 49 THR H 1 49 THR HB . . 3.900 3.628 3.280 3.875 . 0 0 "[ . 1]" 1
352 1 49 THR H 1 49 THR MG . . 3.220 2.270 1.934 2.522 . 0 0 "[ . 1]" 1
353 1 49 THR H 1 50 LYS H . . 2.660 1.864 1.848 1.883 . 0 0 "[ . 1]" 1
354 1 49 THR H 1 51 THR H . . 4.010 3.641 3.565 3.691 . 0 0 "[ . 1]" 1
355 1 49 THR HA 1 49 THR MG . . 3.020 2.798 2.540 3.182 0.162 6 0 "[ . 1]" 1
356 1 49 THR HB 1 51 THR HB . . 4.670 4.475 4.118 4.938 0.268 5 0 "[ . 1]" 1
357 1 49 THR MG 1 51 THR HB . . 4.700 3.469 2.096 4.367 . 0 0 "[ . 1]" 1
358 1 50 LYS H 1 50 LYS QD . . 3.560 2.885 2.624 3.087 . 0 0 "[ . 1]" 1
359 1 50 LYS H 1 50 LYS QE . . 5.140 4.541 4.351 4.671 . 0 0 "[ . 1]" 1
360 1 50 LYS H 1 50 LYS QG . . 3.340 2.824 2.736 2.912 . 0 0 "[ . 1]" 1
361 1 50 LYS H 1 51 THR H . . 3.010 2.759 2.719 2.796 . 0 0 "[ . 1]" 1
362 1 50 LYS H 1 51 THR HB . . 5.310 4.811 4.797 4.828 . 0 0 "[ . 1]" 1
363 1 50 LYS HA 1 50 LYS QD . . 3.770 3.352 2.135 3.745 . 0 0 "[ . 1]" 1
364 1 50 LYS HA 1 50 LYS HE2 . . 5.500 5.168 3.230 5.885 0.385 7 0 "[ . 1]" 1
365 1 50 LYS HA 1 50 LYS HE3 . . 5.500 5.134 3.675 5.732 0.232 4 0 "[ . 1]" 1
366 1 50 LYS HA 1 50 LYS QG . . 3.710 2.577 2.402 3.128 . 0 0 "[ . 1]" 1
367 1 50 LYS HA 1 51 THR H . . 3.220 2.669 2.635 2.692 . 0 0 "[ . 1]" 1
368 1 51 THR H 1 51 THR HB . . 3.010 2.825 2.804 2.838 . 0 0 "[ . 1]" 1
369 1 51 THR H 1 51 THR MG . . 4.010 3.885 3.872 3.899 . 0 0 "[ . 1]" 1
370 1 51 THR HA 1 51 THR MG . . 3.430 2.399 2.376 2.417 . 0 0 "[ . 1]" 1
371 1 51 THR HA 1 52 PHE H . . 3.240 2.207 2.163 2.222 . 0 0 "[ . 1]" 1
372 1 51 THR HA 1 52 PHE QD . . 4.990 4.166 2.916 4.475 . 0 0 "[ . 1]" 1
373 1 51 THR MG 1 52 PHE H . . 3.890 2.088 2.027 2.273 . 0 0 "[ . 1]" 1
374 1 51 THR MG 1 52 PHE HA . . 5.160 3.641 3.580 3.755 . 0 0 "[ . 1]" 1
375 1 52 PHE H 1 52 PHE QB . . 3.610 2.611 2.445 2.676 . 0 0 "[ . 1]" 1
376 1 52 PHE H 1 52 PHE QD . . 4.030 3.316 2.421 3.490 . 0 0 "[ . 1]" 1
377 1 52 PHE HA 1 52 PHE QD . . 4.350 2.270 2.133 3.125 . 0 0 "[ . 1]" 1
378 1 52 PHE HA 1 53 THR H . . 3.120 2.183 2.142 2.244 . 0 0 "[ . 1]" 1
379 1 52 PHE HA 1 53 THR MG . . 5.500 3.454 3.390 3.635 . 0 0 "[ . 1]" 1
380 1 52 PHE QB 1 53 THR H . . 3.940 3.044 2.806 3.246 . 0 0 "[ . 1]" 1
381 1 53 THR H 1 53 THR HB . . 3.480 3.486 3.104 3.698 0.218 4 0 "[ . 1]" 1
382 1 53 THR H 1 53 THR MG . . 4.180 2.080 1.916 2.220 . 0 0 "[ . 1]" 1
383 1 53 THR HA 1 53 THR MG . . 3.440 2.770 2.461 3.193 . 0 0 "[ . 1]" 1
384 1 53 THR HA 1 54 VAL H . . 3.230 2.157 2.147 2.169 . 0 0 "[ . 1]" 1
385 1 53 THR HB 1 54 VAL H . . 4.610 3.584 3.178 4.137 . 0 0 "[ . 1]" 1
386 1 54 VAL H 1 54 VAL MG2 . . 4.260 2.872 2.820 2.919 . 0 0 "[ . 1]" 1
387 1 54 VAL HA 1 54 VAL MG2 . . 3.700 2.428 2.417 2.443 . 0 0 "[ . 1]" 1
388 1 54 VAL HA 1 55 THR H . . 3.150 2.235 2.224 2.247 . 0 0 "[ . 1]" 1
389 1 54 VAL MG1 1 55 THR H . . 4.760 2.098 1.932 2.243 . 0 0 "[ . 1]" 1
390 1 54 VAL MG2 1 55 THR H . . 4.700 3.874 3.858 3.897 . 0 0 "[ . 1]" 1
391 1 55 THR H 1 55 THR HB . . 3.890 3.484 2.849 3.910 0.020 2 0 "[ . 1]" 1
392 1 55 THR HA 1 55 THR MG . . 3.620 2.163 2.047 2.337 . 0 0 "[ . 1]" 1
393 1 55 THR HA 1 56 GLU H . . 3.090 2.188 2.151 2.213 . 0 0 "[ . 1]" 1
394 1 55 THR MG 1 56 GLU H . . 3.860 3.340 2.356 3.889 0.029 9 0 "[ . 1]" 1
395 1 56 GLU H 1 56 GLU HB2 . . 3.820 2.734 2.180 3.723 . 0 0 "[ . 1]" 1
396 1 56 GLU H 1 56 GLU HB3 . . 3.820 3.034 2.451 3.808 . 0 0 "[ . 1]" 1
397 1 56 GLU H 1 56 GLU QG . . 4.470 3.582 2.169 4.203 . 0 0 "[ . 1]" 1
398 1 56 GLU HA 1 56 GLU QG . . 3.440 2.623 2.257 3.339 . 0 0 "[ . 1]" 1
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