NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
407057 |
1y04   |
6427 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1y04
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 227
_Distance_constraint_stats_list.Viol_count 84
_Distance_constraint_stats_list.Viol_total 203.074
_Distance_constraint_stats_list.Viol_max 0.766
_Distance_constraint_stats_list.Viol_rms 0.0274
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.1209
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 MET 0.171 0.085 16 0 "[ . 1 . 2]"
1 4 ASN 3.920 0.766 13 2 "[ . - 1 + . 2]"
1 5 ALA 2.776 0.766 13 2 "[ . - 1 + . 2]"
1 6 PRO 0.836 0.489 13 0 "[ . 1 . 2]"
1 7 ALA 0.107 0.107 19 0 "[ . 1 . 2]"
1 8 ARG 0.175 0.168 3 0 "[ . 1 . 2]"
1 9 ALA 0.168 0.168 3 0 "[ . 1 . 2]"
1 10 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 LYS 0.874 0.557 6 1 "[ .+ 1 . 2]"
1 13 THR 1.267 0.557 6 1 "[ .+ 1 . 2]"
1 14 ALA 0.107 0.107 19 0 "[ . 1 . 2]"
1 15 ALA 0.188 0.050 17 0 "[ . 1 . 2]"
1 16 ASP 0.617 0.299 19 0 "[ . 1 . 2]"
1 17 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LEU 0.487 0.226 6 0 "[ . 1 . 2]"
1 19 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 ALA 0.099 0.048 2 0 "[ . 1 . 2]"
1 22 LYS 1.372 0.361 16 0 "[ . 1 . 2]"
1 23 LYS 3.557 0.641 12 2 "[ . 1-+ . 2]"
1 24 THR 2.822 0.641 12 2 "[ . 1-+ . 2]"
1 25 ALA 0.178 0.076 5 0 "[ . 1 . 2]"
1 26 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ASP 0.014 0.014 10 0 "[ . 1 . 2]"
1 28 ALA 0.045 0.032 16 0 "[ . 1 . 2]"
1 29 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ALA 0.320 0.186 14 0 "[ . 1 . 2]"
1 32 ALA 0.430 0.186 14 0 "[ . 1 . 2]"
1 33 ALA 0.059 0.059 14 0 "[ . 1 . 2]"
1 34 ALA 0.320 0.186 14 0 "[ . 1 . 2]"
1 35 ALA 0.051 0.033 10 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 SER HA 1 3 MET H 6.000 . 6.000 2.574 2.130 3.562 . 0 0 "[ . 1 . 2]" 1
2 1 2 SER HB2 1 3 MET H 6.000 . 6.000 3.505 2.325 4.400 . 0 0 "[ . 1 . 2]" 1
3 1 2 SER HB3 1 3 MET H 6.000 . 6.000 3.699 1.999 4.570 . 0 0 "[ . 1 . 2]" 1
4 1 3 MET H 1 4 ASN H 3.200 . 4.500 3.738 2.340 4.585 0.085 16 0 "[ . 1 . 2]" 1
5 1 3 MET HA 1 4 ASN H 2.500 . 3.300 2.464 2.122 3.194 . 0 0 "[ . 1 . 2]" 1
6 1 3 MET HB2 1 4 ASN H 4.000 . 6.000 4.258 2.316 4.654 . 0 0 "[ . 1 . 2]" 1
7 1 3 MET HB3 1 4 ASN H 3.500 . 5.000 3.854 3.041 4.338 . 0 0 "[ . 1 . 2]" 1
8 1 3 MET HG2 1 4 ASN H 6.000 . 6.000 4.554 2.898 5.863 . 0 0 "[ . 1 . 2]" 1
9 1 3 MET HG3 1 4 ASN H 6.000 . 6.000 4.648 3.553 5.943 . 0 0 "[ . 1 . 2]" 1
10 1 4 ASN H 1 4 ASN HD22 6.000 . 6.000 5.237 3.433 6.036 0.036 3 0 "[ . 1 . 2]" 1
11 1 4 ASN H 1 5 ALA HA 6.000 . 6.000 5.172 4.515 5.745 . 0 0 "[ . 1 . 2]" 1
12 1 4 ASN HA 1 5 ALA H 2.500 . 3.300 2.427 2.055 3.505 0.205 2 0 "[ . 1 . 2]" 1
13 1 4 ASN HA 1 5 ALA MB 4.100 . 6.000 4.166 3.866 5.013 . 0 0 "[ . 1 . 2]" 1
14 1 4 ASN HA 1 6 PRO HD2 5.100 . 6.000 3.520 2.603 4.528 . 0 0 "[ . 1 . 2]" 1
15 1 4 ASN HB3 1 5 ALA H 2.800 . 3.800 3.618 2.408 4.566 0.766 13 2 "[ . - 1 + . 2]" 1
16 1 4 ASN HB3 1 6 PRO HD2 3.600 . 5.300 3.894 2.319 5.324 0.024 13 0 "[ . 1 . 2]" 1
17 1 4 ASN HB3 1 6 PRO HD3 4.300 . 6.000 5.250 3.998 6.489 0.489 13 0 "[ . 1 . 2]" 1
18 1 4 ASN HB3 1 7 ALA H 4.800 . 6.000 3.729 2.344 5.653 . 0 0 "[ . 1 . 2]" 1
19 1 4 ASN HB3 1 7 ALA HA 4.000 . 6.000 4.976 3.987 6.107 0.107 19 0 "[ . 1 . 2]" 1
20 1 5 ALA H 1 6 PRO HD2 3.100 . 4.300 2.381 1.898 2.935 0.002 17 0 "[ . 1 . 2]" 1
21 1 5 ALA H 1 6 PRO HD3 3.100 . 4.300 2.772 2.145 3.435 . 0 0 "[ . 1 . 2]" 1
22 1 5 ALA H 1 6 PRO HG3 6.000 . 6.000 4.784 4.372 5.116 . 0 0 "[ . 1 . 2]" 1
23 1 5 ALA HA 1 6 PRO HD2 3.300 . 4.600 4.100 3.692 4.421 . 0 0 "[ . 1 . 2]" 1
24 1 5 ALA HA 1 6 PRO HD3 3.200 . 4.500 4.007 3.758 4.471 . 0 0 "[ . 1 . 2]" 1
25 1 5 ALA HA 1 8 ARG H 4.200 . 6.000 3.561 3.209 3.869 . 0 0 "[ . 1 . 2]" 1
26 1 5 ALA HA 1 8 ARG QB 3.300 . 4.700 3.039 2.509 4.354 . 0 0 "[ . 1 . 2]" 1
27 1 5 ALA HA 1 8 ARG HG2 4.600 . 6.000 4.775 2.820 5.682 . 0 0 "[ . 1 . 2]" 1
28 1 5 ALA HA 1 8 ARG HG3 4.700 . 6.000 4.507 3.230 6.006 0.006 10 0 "[ . 1 . 2]" 1
29 1 5 ALA HA 1 9 ALA H 5.100 . 6.000 4.574 3.902 5.993 . 0 0 "[ . 1 . 2]" 1
30 1 5 ALA MB 1 6 PRO HD2 2.900 . 3.900 3.033 2.620 3.322 . 0 0 "[ . 1 . 2]" 1
31 1 5 ALA MB 1 6 PRO HD3 2.800 . 3.800 2.037 1.796 2.524 0.004 12 0 "[ . 1 . 2]" 1
32 1 6 PRO HA 1 7 ALA H 2.700 . 3.600 3.521 3.394 3.569 . 0 0 "[ . 1 . 2]" 1
33 1 6 PRO HA 1 8 ARG H 5.200 . 6.000 4.302 3.607 4.709 . 0 0 "[ . 1 . 2]" 1
34 1 6 PRO HA 1 9 ALA H 3.900 . 5.800 3.507 3.229 3.862 . 0 0 "[ . 1 . 2]" 1
35 1 6 PRO HA 1 9 ALA MB 3.000 . 4.100 2.706 2.003 3.633 . 0 0 "[ . 1 . 2]" 1
36 1 6 PRO HB2 1 7 ALA H 3.000 . 4.100 2.864 2.415 3.402 . 0 0 "[ . 1 . 2]" 1
37 1 6 PRO HB3 1 7 ALA H 3.500 . 5.000 4.083 3.835 4.409 . 0 0 "[ . 1 . 2]" 1
38 1 6 PRO HD2 1 7 ALA H 3.300 . 4.700 2.851 2.529 3.412 . 0 0 "[ . 1 . 2]" 1
39 1 6 PRO HD3 1 7 ALA H 3.900 . 5.800 4.008 3.676 4.254 . 0 0 "[ . 1 . 2]" 1
40 1 6 PRO HG2 1 7 ALA H 3.700 . 5.400 3.733 2.283 4.432 . 0 0 "[ . 1 . 2]" 1
41 1 6 PRO HG3 1 7 ALA H 3.900 . 5.800 4.448 3.857 4.718 . 0 0 "[ . 1 . 2]" 1
42 1 7 ALA H 1 8 ARG H 3.100 . 4.300 2.576 2.293 2.751 . 0 0 "[ . 1 . 2]" 1
43 1 7 ALA HA 1 8 ARG H 6.000 . 6.000 3.505 3.399 3.562 . 0 0 "[ . 1 . 2]" 1
44 1 7 ALA MB 1 8 ARG H 6.000 . 6.000 2.719 2.394 3.039 . 0 0 "[ . 1 . 2]" 1
45 1 8 ARG H 1 8 ARG QD 6.000 . 6.000 4.002 2.891 4.740 . 0 0 "[ . 1 . 2]" 1
46 1 8 ARG HA 1 8 ARG HE 6.000 . 6.000 4.385 2.024 5.405 . 0 0 "[ . 1 . 2]" 1
47 1 8 ARG HA 1 9 ALA H 2.700 . 3.600 3.466 3.233 3.547 . 0 0 "[ . 1 . 2]" 1
48 1 8 ARG QB 1 9 ALA H 6.000 . 6.000 2.877 2.558 3.650 . 0 0 "[ . 1 . 2]" 1
49 1 8 ARG HB3 1 11 ALA H 6.000 . 6.000 4.183 3.792 4.729 . 0 0 "[ . 1 . 2]" 1
50 1 8 ARG HG2 1 9 ALA H 6.000 . 6.000 4.801 2.436 5.567 . 0 0 "[ . 1 . 2]" 1
51 1 8 ARG HG3 1 9 ALA H 3.800 . 5.600 4.830 3.353 5.768 0.168 3 0 "[ . 1 . 2]" 1
52 1 9 ALA H 1 10 ALA H 3.100 . 4.300 2.615 2.334 2.856 . 0 0 "[ . 1 . 2]" 1
53 1 9 ALA HA 1 10 ALA H 6.000 . 6.000 3.490 3.247 3.578 . 0 0 "[ . 1 . 2]" 1
54 1 9 ALA MB 1 10 ALA H 6.000 . 6.000 2.733 2.335 3.336 . 0 0 "[ . 1 . 2]" 1
55 1 10 ALA H 1 13 THR MG 4.000 . 6.000 5.257 4.919 5.491 . 0 0 "[ . 1 . 2]" 1
56 1 10 ALA HA 1 11 ALA H 6.000 . 6.000 3.465 3.282 3.579 . 0 0 "[ . 1 . 2]" 1
57 1 10 ALA MB 1 11 ALA H 6.000 . 6.000 2.838 2.416 3.279 . 0 0 "[ . 1 . 2]" 1
58 1 11 ALA H 1 12 LYS H 2.900 . 4.000 2.442 2.210 2.795 . 0 0 "[ . 1 . 2]" 1
59 1 11 ALA H 1 12 LYS HB3 6.000 . 6.000 4.466 3.936 4.933 . 0 0 "[ . 1 . 2]" 1
60 1 11 ALA HA 1 12 LYS H 6.000 . 6.000 3.438 3.269 3.565 . 0 0 "[ . 1 . 2]" 1
61 1 11 ALA MB 1 12 LYS H 6.000 . 6.000 2.934 2.468 3.321 . 0 0 "[ . 1 . 2]" 1
62 1 12 LYS H 1 12 LYS HD2 6.000 . 6.000 5.085 3.853 5.895 . 0 0 "[ . 1 . 2]" 1
63 1 12 LYS H 1 12 LYS HD3 6.000 . 6.000 4.814 2.905 5.399 . 0 0 "[ . 1 . 2]" 1
64 1 12 LYS H 1 13 THR H 3.100 . 4.300 2.649 2.420 2.883 . 0 0 "[ . 1 . 2]" 1
65 1 12 LYS H 1 13 THR MG 4.800 . 6.000 5.526 4.368 5.925 . 0 0 "[ . 1 . 2]" 1
66 1 12 LYS HA 1 12 LYS QE 6.000 . 6.000 4.223 2.643 5.150 . 0 0 "[ . 1 . 2]" 1
67 1 12 LYS HA 1 13 THR H 6.000 . 6.000 3.513 3.322 3.572 . 0 0 "[ . 1 . 2]" 1
68 1 12 LYS HA 1 16 ASP H 4.000 . 6.000 3.954 3.539 4.279 . 0 0 "[ . 1 . 2]" 1
69 1 12 LYS HA 1 15 ALA H 6.000 . 6.000 3.579 3.258 3.944 . 0 0 "[ . 1 . 2]" 1
70 1 12 LYS HB2 1 13 THR H 6.000 . 6.000 3.634 2.546 4.423 . 0 0 "[ . 1 . 2]" 1
71 1 12 LYS HB2 1 15 ALA H 6.000 . 6.000 5.749 4.735 6.046 0.046 14 0 "[ . 1 . 2]" 1
72 1 12 LYS HB3 1 13 THR H 2.900 . 4.000 2.958 2.160 3.996 . 0 0 "[ . 1 . 2]" 1
73 1 12 LYS HB3 1 15 ALA H 6.000 . 6.000 5.567 5.118 6.050 0.050 17 0 "[ . 1 . 2]" 1
74 1 12 LYS HD2 1 13 THR H 6.000 . 6.000 5.225 3.491 6.557 0.557 6 1 "[ .+ 1 . 2]" 1
75 1 12 LYS QG 1 16 ASP HB2 3.700 . 5.400 3.755 2.576 4.681 . 0 0 "[ . 1 . 2]" 1
76 1 12 LYS QG 1 16 ASP HB3 3.600 . 5.200 4.481 3.427 5.125 . 0 0 "[ . 1 . 2]" 1
77 1 13 THR H 1 14 ALA H 3.300 . 4.600 2.706 2.571 3.020 . 0 0 "[ . 1 . 2]" 1
78 1 13 THR H 1 16 ASP H 4.600 . 6.000 4.672 4.564 4.844 . 0 0 "[ . 1 . 2]" 1
79 1 13 THR H 1 16 ASP HB2 3.700 . 5.400 4.819 4.261 5.699 0.299 19 0 "[ . 1 . 2]" 1
80 1 13 THR HA 1 14 ALA H 3.000 . 4.200 3.519 3.454 3.578 . 0 0 "[ . 1 . 2]" 1
81 1 13 THR HA 1 15 ALA H 6.000 . 6.000 4.499 4.018 4.731 . 0 0 "[ . 1 . 2]" 1
82 1 13 THR HA 1 16 ASP H 3.900 . 5.800 3.439 2.889 3.908 . 0 0 "[ . 1 . 2]" 1
83 1 13 THR HA 1 16 ASP HB2 3.300 . 4.700 2.883 2.195 4.246 . 0 0 "[ . 1 . 2]" 1
84 1 13 THR HA 1 16 ASP HB3 3.400 . 4.900 2.919 1.897 3.772 0.003 16 0 "[ . 1 . 2]" 1
85 1 13 THR HA 1 17 ALA H 3.500 . 5.100 3.867 3.331 4.477 . 0 0 "[ . 1 . 2]" 1
86 1 13 THR HB 1 14 ALA H 2.900 . 4.000 2.957 2.590 3.262 . 0 0 "[ . 1 . 2]" 1
87 1 13 THR MG 1 14 ALA H 3.200 . 4.500 4.161 4.003 4.308 . 0 0 "[ . 1 . 2]" 1
88 1 13 THR MG 1 15 ALA H 6.000 . 6.000 5.585 5.305 5.779 . 0 0 "[ . 1 . 2]" 1
89 1 13 THR MG 1 16 ASP H 4.800 . 6.000 4.838 4.228 5.280 . 0 0 "[ . 1 . 2]" 1
90 1 13 THR MG 1 17 ALA H 4.100 . 6.000 4.371 3.472 5.033 . 0 0 "[ . 1 . 2]" 1
91 1 13 THR MG 1 18 LEU H 4.300 . 6.000 5.688 5.194 6.048 0.048 2 0 "[ . 1 . 2]" 1
92 1 14 ALA HA 1 15 ALA H 6.000 . 6.000 3.545 3.524 3.566 . 0 0 "[ . 1 . 2]" 1
93 1 14 ALA HA 1 16 ASP H 4.000 . 6.000 4.477 4.235 4.767 . 0 0 "[ . 1 . 2]" 1
94 1 14 ALA HA 1 16 ASP HB3 3.700 . 5.400 3.736 3.539 4.023 . 0 0 "[ . 1 . 2]" 1
95 1 14 ALA MB 1 15 ALA H 6.000 . 6.000 2.538 2.277 2.735 . 0 0 "[ . 1 . 2]" 1
96 1 15 ALA H 1 16 ASP H 2.900 . 3.900 2.525 2.374 2.694 . 0 0 "[ . 1 . 2]" 1
97 1 15 ALA H 1 16 ASP HA 4.400 . 6.000 5.154 5.012 5.293 . 0 0 "[ . 1 . 2]" 1
98 1 15 ALA H 1 16 ASP HB2 4.700 . 6.000 4.573 4.181 5.309 . 0 0 "[ . 1 . 2]" 1
99 1 15 ALA H 1 16 ASP HB3 5.200 . 6.000 5.173 4.497 5.795 . 0 0 "[ . 1 . 2]" 1
100 1 15 ALA H 1 18 LEU QB 4.500 . 6.000 4.809 4.499 5.375 . 0 0 "[ . 1 . 2]" 1
101 1 15 ALA HA 1 16 ASP H 3.600 . 5.300 3.513 3.469 3.543 . 0 0 "[ . 1 . 2]" 1
102 1 15 ALA HA 1 18 LEU QB 2.700 . 3.600 2.637 2.164 3.077 . 0 0 "[ . 1 . 2]" 1
103 1 15 ALA HA 1 18 LEU MD1 3.500 . 5.100 4.412 3.037 5.005 . 0 0 "[ . 1 . 2]" 1
104 1 15 ALA HA 1 18 LEU MD2 3.500 . 5.000 3.433 2.359 4.639 . 0 0 "[ . 1 . 2]" 1
105 1 15 ALA MB 1 16 ASP H 2.700 . 3.600 2.679 2.535 2.893 . 0 0 "[ . 1 . 2]" 1
106 1 15 ALA MB 1 16 ASP HA 2.800 . 3.800 2.666 2.145 2.940 . 0 0 "[ . 1 . 2]" 1
107 1 15 ALA MB 1 16 ASP HA 2.700 . 3.600 2.780 2.312 3.351 . 0 0 "[ . 1 . 2]" 1
108 1 15 ALA MB 1 16 ASP HB2 3.200 . 4.500 3.933 3.748 4.230 . 0 0 "[ . 1 . 2]" 1
109 1 15 ALA MB 1 16 ASP HB3 2.900 . 4.000 3.419 3.290 3.648 . 0 0 "[ . 1 . 2]" 1
110 1 15 ALA MB 1 18 LEU MD1 3.600 . 5.200 4.006 3.029 4.463 . 0 0 "[ . 1 . 2]" 1
111 1 15 ALA MB 1 18 LEU MD2 3.500 . 5.000 3.535 2.747 4.296 . 0 0 "[ . 1 . 2]" 1
112 1 16 ASP H 1 17 ALA H 2.900 . 3.900 2.714 2.584 2.861 . 0 0 "[ . 1 . 2]" 1
113 1 16 ASP H 1 18 LEU H 3.600 . 5.200 4.063 3.906 4.201 . 0 0 "[ . 1 . 2]" 1
114 1 16 ASP HA 1 17 ALA H 3.100 . 4.300 3.541 3.483 3.566 . 0 0 "[ . 1 . 2]" 1
115 1 16 ASP HA 1 18 LEU H 6.000 . 6.000 3.397 3.114 3.768 . 0 0 "[ . 1 . 2]" 1
116 1 16 ASP HA 1 20 ALA H 3.700 . 5.400 4.369 3.888 5.077 . 0 0 "[ . 1 . 2]" 1
117 1 16 ASP HB2 1 17 ALA H 2.900 . 4.000 3.472 2.851 3.984 . 0 0 "[ . 1 . 2]" 1
118 1 16 ASP HB3 1 17 ALA H 3.000 . 4.100 2.633 2.353 3.282 . 0 0 "[ . 1 . 2]" 1
119 1 17 ALA H 1 18 LEU H 2.900 . 4.000 2.640 2.527 2.714 . 0 0 "[ . 1 . 2]" 1
120 1 17 ALA H 1 18 LEU QB 3.900 . 5.800 4.345 4.186 4.437 . 0 0 "[ . 1 . 2]" 1
121 1 17 ALA HA 1 18 LEU H 6.000 . 6.000 3.520 3.470 3.540 . 0 0 "[ . 1 . 2]" 1
122 1 17 ALA MB 1 18 LEU H 6.000 . 6.000 2.697 2.456 2.946 . 0 0 "[ . 1 . 2]" 1
123 1 18 LEU H 1 18 LEU MD1 3.300 . 4.700 3.663 2.769 4.035 . 0 0 "[ . 1 . 2]" 1
124 1 18 LEU H 1 18 LEU MD2 3.300 . 4.600 3.487 2.849 4.092 . 0 0 "[ . 1 . 2]" 1
125 1 18 LEU HA 1 19 ALA H 6.000 . 6.000 3.529 3.458 3.559 . 0 0 "[ . 1 . 2]" 1
126 1 18 LEU QB 1 19 ALA HA 3.500 . 5.100 4.102 3.691 4.537 . 0 0 "[ . 1 . 2]" 1
127 1 18 LEU HB3 1 19 ALA H 6.000 . 6.000 2.763 2.433 3.579 . 0 0 "[ . 1 . 2]" 1
128 1 18 LEU MD1 1 19 ALA HA 4.500 . 6.000 5.039 4.388 5.902 . 0 0 "[ . 1 . 2]" 1
129 1 18 LEU MD1 1 21 ALA MB 3.800 . 5.600 3.941 2.473 4.755 . 0 0 "[ . 1 . 2]" 1
130 1 18 LEU MD1 1 22 LYS H 6.000 . 6.000 5.328 4.425 6.061 0.061 5 0 "[ . 1 . 2]" 1
131 1 18 LEU MD1 1 22 LYS QE 3.300 . 4.600 3.745 2.325 4.826 0.226 6 0 "[ . 1 . 2]" 1
132 1 18 LEU MD2 1 19 ALA HA 4.400 . 6.000 4.296 3.135 5.646 . 0 0 "[ . 1 . 2]" 1
133 1 18 LEU MD2 1 21 ALA MB 3.800 . 5.600 4.941 2.300 5.629 0.029 17 0 "[ . 1 . 2]" 1
134 1 18 LEU MD2 1 22 LYS H 6.000 . 6.000 5.482 4.381 6.022 0.022 20 0 "[ . 1 . 2]" 1
135 1 18 LEU MD2 1 22 LYS QE 3.400 . 4.800 3.326 2.196 4.772 . 0 0 "[ . 1 . 2]" 1
136 1 18 LEU HG 1 19 ALA H 6.000 . 6.000 4.144 3.085 5.073 . 0 0 "[ . 1 . 2]" 1
137 1 19 ALA H 1 20 ALA H 6.000 . 6.000 2.631 2.521 2.769 . 0 0 "[ . 1 . 2]" 1
138 1 19 ALA H 1 22 LYS HB2 3.500 . 5.000 4.179 3.814 4.854 . 0 0 "[ . 1 . 2]" 1
139 1 19 ALA HA 1 20 ALA H 6.000 . 6.000 3.522 3.447 3.563 . 0 0 "[ . 1 . 2]" 1
140 1 19 ALA MB 1 20 ALA H 6.000 . 6.000 2.652 2.349 2.994 . 0 0 "[ . 1 . 2]" 1
141 1 19 ALA MB 1 23 LYS H 6.000 . 6.000 3.592 3.469 3.701 . 0 0 "[ . 1 . 2]" 1
142 1 20 ALA H 1 21 ALA H 6.000 . 6.000 2.609 2.418 2.735 . 0 0 "[ . 1 . 2]" 1
143 1 20 ALA HA 1 21 ALA H 6.000 . 6.000 3.534 3.491 3.565 . 0 0 "[ . 1 . 2]" 1
144 1 20 ALA MB 1 21 ALA H 6.000 . 6.000 2.572 2.438 2.773 . 0 0 "[ . 1 . 2]" 1
145 1 21 ALA H 1 22 LYS H 3.000 . 4.100 2.636 2.428 2.811 . 0 0 "[ . 1 . 2]" 1
146 1 21 ALA HA 1 22 LYS H 6.000 . 6.000 3.508 3.472 3.560 . 0 0 "[ . 1 . 2]" 1
147 1 21 ALA MB 1 22 LYS H 6.000 . 6.000 2.727 2.454 2.947 . 0 0 "[ . 1 . 2]" 1
148 1 21 ALA MB 1 22 LYS QE 6.000 . 6.000 4.780 3.325 5.859 . 0 0 "[ . 1 . 2]" 1
149 1 21 ALA MB 1 24 THR H 6.000 . 6.000 4.251 4.043 4.530 . 0 0 "[ . 1 . 2]" 1
150 1 22 LYS H 1 22 LYS QD 6.000 . 6.000 3.634 2.849 4.541 . 0 0 "[ . 1 . 2]" 1
151 1 22 LYS H 1 22 LYS QE 6.000 . 6.000 4.433 3.228 5.234 . 0 0 "[ . 1 . 2]" 1
152 1 22 LYS H 1 23 LYS H 2.900 . 3.900 2.595 2.356 2.816 . 0 0 "[ . 1 . 2]" 1
153 1 22 LYS H 1 23 LYS HB3 6.000 . 6.000 5.307 4.325 6.361 0.361 16 0 "[ . 1 . 2]" 1
154 1 22 LYS H 1 24 THR H 3.900 . 5.800 4.250 4.065 4.400 . 0 0 "[ . 1 . 2]" 1
155 1 22 LYS HA 1 22 LYS QE 6.000 . 6.000 3.856 2.258 4.809 . 0 0 "[ . 1 . 2]" 1
156 1 22 LYS HA 1 22 LYS QZ 6.000 . 6.000 4.228 2.440 5.513 . 0 0 "[ . 1 . 2]" 1
157 1 22 LYS HA 1 23 LYS H 2.800 . 3.800 3.498 3.453 3.529 . 0 0 "[ . 1 . 2]" 1
158 1 22 LYS HA 1 24 THR H 4.300 . 6.000 4.481 4.174 4.740 . 0 0 "[ . 1 . 2]" 1
159 1 22 LYS HA 1 25 ALA MB 6.000 . 6.000 2.588 2.193 3.371 . 0 0 "[ . 1 . 2]" 1
160 1 22 LYS HA 1 26 ALA H 3.800 . 5.600 4.270 3.850 5.598 . 0 0 "[ . 1 . 2]" 1
161 1 22 LYS QB 1 23 LYS H 6.000 . 6.000 2.825 2.568 3.644 . 0 0 "[ . 1 . 2]" 1
162 1 22 LYS QD 1 23 LYS H 6.000 . 6.000 4.831 4.165 5.325 . 0 0 "[ . 1 . 2]" 1
163 1 22 LYS QG 1 23 LYS H 6.000 . 6.000 4.291 2.314 4.558 . 0 0 "[ . 1 . 2]" 1
164 1 23 LYS H 1 23 LYS HD3 6.000 . 6.000 4.989 3.988 5.921 . 0 0 "[ . 1 . 2]" 1
165 1 23 LYS H 1 24 THR H 6.000 . 6.000 2.635 2.391 2.842 . 0 0 "[ . 1 . 2]" 1
166 1 23 LYS HA 1 23 LYS QE 6.000 . 6.000 4.219 2.591 4.999 . 0 0 "[ . 1 . 2]" 1
167 1 23 LYS HA 1 24 THR H 6.000 . 6.000 3.542 3.507 3.569 . 0 0 "[ . 1 . 2]" 1
168 1 23 LYS HB2 1 24 THR H 6.000 . 6.000 3.361 2.487 4.170 . 0 0 "[ . 1 . 2]" 1
169 1 23 LYS HB3 1 24 THR H 2.900 . 4.000 2.874 2.328 3.814 . 0 0 "[ . 1 . 2]" 1
170 1 23 LYS HD2 1 24 THR H 6.000 . 6.000 4.940 2.813 5.999 . 0 0 "[ . 1 . 2]" 1
171 1 23 LYS HD3 1 24 THR H 6.000 . 6.000 5.041 3.434 6.077 0.077 2 0 "[ . 1 . 2]" 1
172 1 23 LYS HG2 1 24 THR H 3.200 . 4.500 4.319 3.089 5.141 0.641 12 2 "[ . 1-+ . 2]" 1
173 1 23 LYS HG2 1 24 THR HA 3.300 . 4.600 4.164 3.140 4.632 0.032 16 0 "[ . 1 . 2]" 1
174 1 23 LYS HG3 1 24 THR H 6.000 . 6.000 4.526 2.747 5.120 . 0 0 "[ . 1 . 2]" 1
175 1 24 THR H 1 25 ALA H 6.000 . 6.000 2.657 2.527 2.788 . 0 0 "[ . 1 . 2]" 1
176 1 24 THR H 1 27 ASP H 4.600 . 6.000 4.706 4.503 5.401 . 0 0 "[ . 1 . 2]" 1
177 1 24 THR HA 1 25 ALA H 3.000 . 4.100 3.518 3.411 3.555 . 0 0 "[ . 1 . 2]" 1
178 1 24 THR HA 1 26 ALA H 4.100 . 6.000 4.487 4.266 4.712 . 0 0 "[ . 1 . 2]" 1
179 1 24 THR HA 1 27 ASP H 3.400 . 4.800 3.417 3.191 3.725 . 0 0 "[ . 1 . 2]" 1
180 1 24 THR HA 1 27 ASP HB2 3.400 . 4.800 3.069 2.205 4.113 . 0 0 "[ . 1 . 2]" 1
181 1 24 THR HA 1 27 ASP HB3 3.000 . 4.100 2.744 2.007 3.734 . 0 0 "[ . 1 . 2]" 1
182 1 24 THR HA 1 28 ALA H 3.600 . 5.200 3.987 3.695 4.562 . 0 0 "[ . 1 . 2]" 1
183 1 24 THR HB 1 25 ALA H 6.000 . 6.000 2.910 2.467 3.276 . 0 0 "[ . 1 . 2]" 1
184 1 24 THR HB 1 27 ASP HB3 3.700 . 5.400 3.931 3.674 4.173 . 0 0 "[ . 1 . 2]" 1
185 1 24 THR MG 1 25 ALA H 3.000 . 4.200 4.106 3.562 4.276 0.076 5 0 "[ . 1 . 2]" 1
186 1 24 THR MG 1 27 ASP H 4.800 . 6.000 4.758 4.055 5.175 . 0 0 "[ . 1 . 2]" 1
187 1 24 THR MG 1 28 ALA H 4.200 . 6.000 4.382 3.577 4.934 . 0 0 "[ . 1 . 2]" 1
188 1 25 ALA H 1 26 ALA H 2.800 . 3.700 2.696 2.537 2.937 . 0 0 "[ . 1 . 2]" 1
189 1 25 ALA H 1 27 ASP H 3.900 . 5.800 4.012 3.804 4.433 . 0 0 "[ . 1 . 2]" 1
190 1 25 ALA HA 1 26 ALA H 6.000 . 6.000 3.547 3.527 3.568 . 0 0 "[ . 1 . 2]" 1
191 1 25 ALA MB 1 26 ALA H 6.000 . 6.000 2.535 2.368 2.684 . 0 0 "[ . 1 . 2]" 1
192 1 25 ALA MB 1 27 ASP H 3.200 . 4.400 3.599 3.499 3.672 . 0 0 "[ . 1 . 2]" 1
193 1 26 ALA H 1 27 ASP H 6.000 . 6.000 2.588 2.353 2.697 . 0 0 "[ . 1 . 2]" 1
194 1 26 ALA H 1 28 ALA H 4.200 . 6.000 4.221 4.057 4.389 . 0 0 "[ . 1 . 2]" 1
195 1 26 ALA HA 1 27 ASP H 2.800 . 3.800 3.515 3.485 3.562 . 0 0 "[ . 1 . 2]" 1
196 1 26 ALA MB 1 27 ASP H 2.800 . 3.800 2.615 2.365 2.794 . 0 0 "[ . 1 . 2]" 1
197 1 27 ASP H 1 28 ALA H 2.800 . 3.800 2.710 2.491 2.817 . 0 0 "[ . 1 . 2]" 1
198 1 27 ASP H 1 29 ALA H 3.900 . 5.800 4.066 3.860 4.309 . 0 0 "[ . 1 . 2]" 1
199 1 27 ASP HA 1 28 ALA H 6.000 . 6.000 3.541 3.515 3.560 . 0 0 "[ . 1 . 2]" 1
200 1 27 ASP HA 1 28 ALA H 3.500 . 5.000 3.158 2.986 3.334 . 0 0 "[ . 1 . 2]" 1
201 1 27 ASP HA 1 31 ALA H 3.900 . 5.800 4.381 3.310 5.770 . 0 0 "[ . 1 . 2]" 1
202 1 27 ASP HB2 1 28 ALA H 2.900 . 4.000 3.659 3.020 4.014 0.014 10 0 "[ . 1 . 2]" 1
203 1 27 ASP HB3 1 28 ALA H 2.800 . 3.800 2.540 2.339 2.838 . 0 0 "[ . 1 . 2]" 1
204 1 27 ASP HB3 1 28 ALA MB 3.700 . 5.400 3.736 3.533 3.976 . 0 0 "[ . 1 . 2]" 1
205 1 28 ALA HA 1 29 ALA H 6.000 . 6.000 3.521 3.446 3.551 . 0 0 "[ . 1 . 2]" 1
206 1 28 ALA MB 1 29 ALA H 6.000 . 6.000 2.670 2.394 2.951 . 0 0 "[ . 1 . 2]" 1
207 1 28 ALA MB 1 32 ALA H 6.000 . 6.000 3.806 3.614 4.012 . 0 0 "[ . 1 . 2]" 1
208 1 29 ALA HA 1 30 ALA H 6.000 . 6.000 3.518 3.483 3.548 . 0 0 "[ . 1 . 2]" 1
209 1 29 ALA MB 1 30 ALA H 6.000 . 6.000 2.696 2.514 2.877 . 0 0 "[ . 1 . 2]" 1
210 1 30 ALA H 1 31 ALA H 2.600 . 3.400 2.581 2.397 2.757 . 0 0 "[ . 1 . 2]" 1
211 1 30 ALA H 1 32 ALA H 3.500 . 5.100 4.083 3.812 4.417 . 0 0 "[ . 1 . 2]" 1
212 1 30 ALA HA 1 31 ALA H 6.000 . 6.000 3.519 3.451 3.562 . 0 0 "[ . 1 . 2]" 1
213 1 30 ALA MB 1 31 ALA H 6.000 . 6.000 2.659 2.483 2.909 . 0 0 "[ . 1 . 2]" 1
214 1 31 ALA H 1 32 ALA H 2.700 . 3.600 2.601 2.387 2.870 . 0 0 "[ . 1 . 2]" 1
215 1 31 ALA H 1 33 ALA H 3.600 . 5.200 4.414 3.838 5.162 . 0 0 "[ . 1 . 2]" 1
216 1 31 ALA HA 1 32 ALA H 6.000 . 6.000 3.485 3.339 3.567 . 0 0 "[ . 1 . 2]" 1
217 1 31 ALA HA 1 34 ALA H 3.400 . 4.800 3.568 2.996 4.986 0.186 14 0 "[ . 1 . 2]" 1
218 1 31 ALA MB 1 32 ALA H 6.000 . 6.000 2.711 2.185 3.195 . 0 0 "[ . 1 . 2]" 1
219 1 32 ALA H 1 33 ALA H 2.700 . 3.600 2.930 2.335 3.659 0.059 14 0 "[ . 1 . 2]" 1
220 1 32 ALA HA 1 33 ALA H 3.000 . 4.100 2.988 2.413 3.543 . 0 0 "[ . 1 . 2]" 1
221 1 32 ALA HA 1 35 ALA H 3.900 . 5.800 4.309 2.831 5.818 0.018 10 0 "[ . 1 . 2]" 1
222 1 32 ALA HA 1 35 ALA MB 3.100 . 4.300 2.980 2.027 4.333 0.033 10 0 "[ . 1 . 2]" 1
223 1 32 ALA MB 1 33 ALA H 6.000 . 6.000 3.421 2.664 3.717 . 0 0 "[ . 1 . 2]" 1
224 1 33 ALA HA 1 34 ALA H 3.100 . 4.300 3.280 2.139 3.571 . 0 0 "[ . 1 . 2]" 1
225 1 33 ALA MB 1 34 ALA H 6.000 . 6.000 2.932 2.145 3.527 . 0 0 "[ . 1 . 2]" 1
226 1 34 ALA HA 1 35 ALA H 2.900 . 3.900 2.744 2.146 3.227 . 0 0 "[ . 1 . 2]" 1
227 1 34 ALA MB 1 35 ALA H 6.000 . 6.000 3.575 2.801 3.719 . 0 0 "[ . 1 . 2]" 1
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