NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
552131 |
2m0d   |
18806 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m0d
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 264
_Distance_constraint_stats_list.Viol_count 442
_Distance_constraint_stats_list.Viol_total 1163.917
_Distance_constraint_stats_list.Viol_max 0.935
_Distance_constraint_stats_list.Viol_rms 0.0514
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0110
_Distance_constraint_stats_list.Viol_average_violations_only 0.1317
_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 3 PRO 4.172 0.221 1 0 "[ . 1 . 2]"
1 4 TYR 4.511 0.221 1 0 "[ . 1 . 2]"
1 5 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 CYS 9.390 0.749 3 1 "[ + . 1 . 2]"
1 7 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 TYR 2.335 0.266 11 0 "[ . 1 . 2]"
1 9 CYS 14.513 0.749 3 1 "[ + . 1 . 2]"
1 10 GLY 4.006 0.398 4 0 "[ . 1 . 2]"
1 11 ARG 8.159 0.497 19 0 "[ . 1 . 2]"
1 12 SER 1.454 0.238 20 0 "[ . 1 . 2]"
1 13 PHE 11.552 0.935 16 1 "[ . 1 .+ 2]"
1 14 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ASP 6.635 0.575 5 1 "[ + 1 . 2]"
1 16 PRO 0.141 0.046 11 0 "[ . 1 . 2]"
1 17 THR 4.912 0.748 14 4 "[ * - *1 +. 2]"
1 18 SER 6.074 0.317 11 0 "[ . 1 . 2]"
1 19 LYS 5.703 0.364 10 0 "[ . 1 . 2]"
1 20 MET 11.300 0.748 14 3 "[ - . *1 +. 2]"
1 21 ARG 0.675 0.107 13 0 "[ . 1 . 2]"
1 22 HIS 0.921 0.110 15 0 "[ . 1 . 2]"
1 23 LEU 0.296 0.098 14 0 "[ . 1 . 2]"
1 24 GLU 1.050 0.131 8 0 "[ . 1 . 2]"
1 25 THR 0.042 0.042 18 0 "[ . 1 . 2]"
1 26 HIS 11.562 0.935 16 1 "[ . 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 3 PRO HA 1 4 TYR H 3.100 . 3.700 2.206 2.068 2.534 . 0 0 "[ . 1 . 2]" 1
2 1 3 PRO HB2 1 4 TYR H 4.600 . 4.600 3.284 2.478 3.675 . 0 0 "[ . 1 . 2]" 1
3 1 3 PRO HB3 1 4 TYR H 3.800 . 4.600 3.523 2.947 3.966 . 0 0 "[ . 1 . 2]" 1
4 1 3 PRO HD2 1 4 TYR H 4.000 . 4.800 4.945 4.827 5.021 0.221 1 0 "[ . 1 . 2]" 1
5 1 3 PRO QG 1 4 TYR H 3.900 . 4.700 4.676 4.257 4.849 0.149 13 0 "[ . 1 . 2]" 1
6 1 4 TYR H 1 4 TYR HB2 3.500 . 4.200 2.531 2.384 2.722 . 0 0 "[ . 1 . 2]" 1
7 1 4 TYR H 1 4 TYR HB3 3.700 . 4.400 3.693 3.617 3.816 . 0 0 "[ . 1 . 2]" 1
8 1 4 TYR H 1 4 TYR QD 4.400 . 5.300 2.673 2.155 3.092 . 0 0 "[ . 1 . 2]" 1
9 1 4 TYR H 1 4 TYR QE 5.000 . 6.000 4.632 4.140 5.052 . 0 0 "[ . 1 . 2]" 1
10 1 4 TYR H 1 12 SER QB 4.000 . 4.800 3.894 3.261 4.601 . 0 0 "[ . 1 . 2]" 1
11 1 4 TYR H 1 13 PHE H 4.200 . 4.800 3.412 2.991 3.872 . 0 0 "[ . 1 . 2]" 1
12 1 4 TYR HA 1 5 GLN H 3.600 . 4.300 2.186 2.101 2.447 . 0 0 "[ . 1 . 2]" 1
13 1 4 TYR HB2 1 13 PHE H 4.000 . 4.800 3.878 3.500 4.290 . 0 0 "[ . 1 . 2]" 1
14 1 4 TYR HB2 1 15 ASP H 4.000 . 4.800 4.324 3.430 4.867 0.067 15 0 "[ . 1 . 2]" 1
15 1 4 TYR HB2 1 16 PRO HA 5.800 . 6.000 3.523 3.074 4.190 . 0 0 "[ . 1 . 2]" 1
16 1 4 TYR HB3 1 16 PRO HA 5.900 . 6.000 4.070 2.701 5.285 . 0 0 "[ . 1 . 2]" 1
17 1 4 TYR QD 1 15 ASP H 4.400 . 5.300 4.009 3.443 4.539 . 0 0 "[ . 1 . 2]" 1
18 1 4 TYR QD 1 16 PRO HA 6.000 . 6.000 3.281 2.441 3.739 . 0 0 "[ . 1 . 2]" 1
19 1 4 TYR QD 1 16 PRO QB 4.800 . 5.800 3.605 2.998 4.597 . 0 0 "[ . 1 . 2]" 1
20 1 4 TYR QD 1 16 PRO HD3 5.000 . 6.000 3.296 2.690 4.240 . 0 0 "[ . 1 . 2]" 1
21 1 4 TYR QD 1 19 LYS HB2 4.500 . 5.400 5.004 4.296 5.445 0.045 6 0 "[ . 1 . 2]" 1
22 1 4 TYR QD 1 19 LYS QG 5.000 . 6.000 4.536 3.751 5.365 . 0 0 "[ . 1 . 2]" 1
23 1 5 GLN H 1 6 CYS H 4.500 . 5.400 4.603 4.540 4.644 . 0 0 "[ . 1 . 2]" 1
24 1 5 GLN HA 1 6 CYS H 3.200 . 3.800 2.271 2.149 2.383 . 0 0 "[ . 1 . 2]" 1
25 1 5 GLN HA 1 13 PHE H 3.000 . 3.600 2.882 2.299 3.411 . 0 0 "[ . 1 . 2]" 1
26 1 5 GLN QB 1 6 CYS H 4.100 . 4.900 2.904 2.510 3.688 . 0 0 "[ . 1 . 2]" 1
27 1 5 GLN QG 1 6 CYS H . . 5.200 3.675 2.451 4.418 . 0 0 "[ . 1 . 2]" 1
28 1 6 CYS H 1 6 CYS HB2 . . 4.300 2.633 2.360 3.001 . 0 0 "[ . 1 . 2]" 1
29 1 6 CYS H 1 6 CYS HB3 . . 4.400 2.453 2.358 2.694 . 0 0 "[ . 1 . 2]" 1
30 1 6 CYS H 1 8 TYR H 4.300 . 5.200 5.069 4.913 5.239 0.039 6 0 "[ . 1 . 2]" 1
31 1 6 CYS H 1 9 CYS HB2 3.700 . 4.400 3.688 3.518 4.050 . 0 0 "[ . 1 . 2]" 1
32 1 6 CYS H 1 9 CYS HB3 4.000 . 4.800 4.713 4.526 5.549 0.749 3 1 "[ + . 1 . 2]" 1
33 1 6 CYS H 1 11 ARG H 4.200 . 5.000 3.247 2.947 3.563 . 0 0 "[ . 1 . 2]" 1
34 1 6 CYS HB2 1 7 ASP H 6.000 . 6.000 4.303 4.156 4.424 . 0 0 "[ . 1 . 2]" 1
35 1 6 CYS HB2 1 8 TYR H 4.200 . 5.000 4.553 4.303 4.757 . 0 0 "[ . 1 . 2]" 1
36 1 6 CYS HB2 1 9 CYS H 3.500 . 4.200 4.293 4.145 4.418 0.218 14 0 "[ . 1 . 2]" 1
37 1 6 CYS HB2 1 9 CYS HB2 4.600 . 5.500 3.083 2.882 3.188 . 0 0 "[ . 1 . 2]" 1
38 1 6 CYS HB2 1 9 CYS HB3 4.400 . 5.300 4.404 4.248 4.674 . 0 0 "[ . 1 . 2]" 1
39 1 6 CYS HB2 1 11 ARG H . . 4.300 4.317 3.944 4.452 0.152 18 0 "[ . 1 . 2]" 1
40 1 6 CYS HB2 1 11 ARG HB2 6.000 . 6.000 5.599 4.764 6.295 0.295 18 0 "[ . 1 . 2]" 1
41 1 6 CYS HB2 1 11 ARG QG 5.700 . 6.000 4.886 4.291 5.684 . 0 0 "[ . 1 . 2]" 1
42 1 6 CYS HB2 1 22 HIS HD2 4.900 . 5.900 3.244 3.016 3.560 . 0 0 "[ . 1 . 2]" 1
43 1 6 CYS HB3 1 9 CYS H . . 4.200 2.764 2.577 2.897 . 0 0 "[ . 1 . 2]" 1
44 1 6 CYS HB3 1 9 CYS HB2 4.400 . 5.300 1.552 1.454 1.755 0.346 9 0 "[ . 1 . 2]" 1
45 1 6 CYS HB3 1 9 CYS HB3 4.200 . 5.000 3.053 2.911 3.496 . 0 0 "[ . 1 . 2]" 1
46 1 6 CYS HB3 1 11 ARG H 3.800 . 4.600 3.011 2.805 3.413 . 0 0 "[ . 1 . 2]" 1
47 1 6 CYS HB3 1 11 ARG HB2 6.000 . 6.000 4.810 4.318 5.183 . 0 0 "[ . 1 . 2]" 1
48 1 6 CYS HB3 1 13 PHE QD 4.500 . 5.400 4.413 3.896 4.921 . 0 0 "[ . 1 . 2]" 1
49 1 6 CYS HB3 1 22 HIS HD2 4.800 . 5.300 4.379 4.158 4.713 . 0 0 "[ . 1 . 2]" 1
50 1 7 ASP H 1 8 TYR H 4.400 . 5.300 2.777 2.624 2.884 . 0 0 "[ . 1 . 2]" 1
51 1 7 ASP HA 1 8 TYR H 3.400 . 4.100 3.380 3.272 3.501 . 0 0 "[ . 1 . 2]" 1
52 1 7 ASP HA 1 8 TYR QD 6.000 . 6.000 5.270 4.821 5.501 . 0 0 "[ . 1 . 2]" 1
53 1 7 ASP HB2 1 8 TYR H . . 4.800 3.774 3.148 4.288 . 0 0 "[ . 1 . 2]" 1
54 1 7 ASP HB2 1 8 TYR QD 6.000 . 6.000 4.488 3.384 5.360 . 0 0 "[ . 1 . 2]" 1
55 1 7 ASP HB3 1 8 TYR H . . 4.700 3.863 3.069 4.330 . 0 0 "[ . 1 . 2]" 1
56 1 8 TYR H 1 8 TYR HB2 . . 4.300 2.701 2.474 2.885 . 0 0 "[ . 1 . 2]" 1
57 1 8 TYR H 1 8 TYR HB3 . . 4.300 3.744 3.670 3.787 . 0 0 "[ . 1 . 2]" 1
58 1 8 TYR H 1 8 TYR QD 5.000 . 5.200 3.004 2.325 3.547 . 0 0 "[ . 1 . 2]" 1
59 1 8 TYR H 1 9 CYS H 3.300 . 4.000 1.929 1.852 2.051 . 0 0 "[ . 1 . 2]" 1
60 1 8 TYR H 1 9 CYS HB2 4.200 . 5.000 3.697 3.603 3.911 . 0 0 "[ . 1 . 2]" 1
61 1 8 TYR H 1 10 GLY H 4.500 . 5.400 3.648 3.456 3.971 . 0 0 "[ . 1 . 2]" 1
62 1 8 TYR H 1 23 LEU QD 5.500 . 6.000 3.586 3.181 3.970 . 0 0 "[ . 1 . 2]" 1
63 1 8 TYR HA 1 9 CYS H 3.700 . 4.400 3.373 3.276 3.434 . 0 0 "[ . 1 . 2]" 1
64 1 8 TYR HB2 1 9 CYS H 6.000 . 6.000 3.135 2.801 3.501 . 0 0 "[ . 1 . 2]" 1
65 1 8 TYR HB2 1 26 HIS HE1 5.200 . 6.000 3.530 2.373 4.703 . 0 0 "[ . 1 . 2]" 1
66 1 8 TYR HB3 1 9 CYS H 3.800 . 4.600 4.151 3.801 4.423 . 0 0 "[ . 1 . 2]" 1
67 1 8 TYR HB3 1 26 HIS HE1 5.300 . 6.000 4.465 3.051 6.020 0.020 2 0 "[ . 1 . 2]" 1
68 1 8 TYR QD 1 23 LEU QD 6.000 . 6.000 2.984 2.340 3.906 . 0 0 "[ . 1 . 2]" 1
69 1 8 TYR QD 1 26 HIS HD2 4.500 . 5.400 3.643 2.559 4.305 . 0 0 "[ . 1 . 2]" 1
70 1 8 TYR QD 1 26 HIS HE1 6.000 . 6.000 4.258 3.858 4.492 . 0 0 "[ . 1 . 2]" 1
71 1 8 TYR QE 1 23 LEU QD 5.800 . 6.000 2.542 1.854 3.645 . 0 0 "[ . 1 . 2]" 1
72 1 8 TYR QE 1 26 HIS HD2 4.400 . 5.300 4.307 2.646 5.354 0.054 15 0 "[ . 1 . 2]" 1
73 1 8 TYR QE 1 26 HIS HE1 6.000 . 6.000 6.111 6.020 6.266 0.266 11 0 "[ . 1 . 2]" 1
74 1 9 CYS H 1 9 CYS HB2 3.400 . 4.100 2.280 2.122 2.553 . 0 0 "[ . 1 . 2]" 1
75 1 9 CYS H 1 9 CYS HB3 . . 4.200 3.538 3.438 3.700 . 0 0 "[ . 1 . 2]" 1
76 1 9 CYS H 1 10 GLY H 2.800 . 3.400 2.142 1.977 2.340 . 0 0 "[ . 1 . 2]" 1
77 1 9 CYS H 1 10 GLY HA3 3.800 . 4.600 4.800 4.628 4.998 0.398 4 0 "[ . 1 . 2]" 1
78 1 9 CYS H 1 23 LEU QD 4.000 . 4.800 4.623 4.343 4.843 0.043 10 0 "[ . 1 . 2]" 1
79 1 9 CYS HA 1 10 GLY H 4.200 . 5.000 3.526 3.486 3.549 . 0 0 "[ . 1 . 2]" 1
80 1 9 CYS HB2 1 10 GLY H 3.800 . 4.600 2.817 2.681 2.993 . 0 0 "[ . 1 . 2]" 1
81 1 9 CYS HB2 1 11 ARG H 3.600 . 4.300 2.660 2.466 2.773 . 0 0 "[ . 1 . 2]" 1
82 1 9 CYS HB2 1 26 HIS HE1 4.100 . 4.900 4.860 4.436 5.322 0.422 2 0 "[ . 1 . 2]" 1
83 1 9 CYS HB3 1 10 GLY H . . 4.900 3.542 3.375 3.910 . 0 0 "[ . 1 . 2]" 1
84 1 9 CYS HB3 1 11 ARG H 3.800 . 4.600 2.404 1.984 3.072 . 0 0 "[ . 1 . 2]" 1
85 1 9 CYS HB3 1 26 HIS HE1 4.400 . 5.300 5.138 5.018 5.356 0.056 1 0 "[ . 1 . 2]" 1
86 1 10 GLY H 1 11 ARG H 3.200 . 3.800 2.585 2.421 2.796 . 0 0 "[ . 1 . 2]" 1
87 1 10 GLY HA2 1 11 ARG H 3.900 . 4.700 3.300 3.108 3.437 . 0 0 "[ . 1 . 2]" 1
88 1 10 GLY HA3 1 11 ARG H 4.000 . 4.800 3.224 3.058 3.406 . 0 0 "[ . 1 . 2]" 1
89 1 11 ARG H 1 11 ARG HB2 . . 3.800 2.755 2.324 3.058 . 0 0 "[ . 1 . 2]" 1
90 1 11 ARG H 1 11 ARG HB3 . . 3.800 2.421 2.243 2.805 . 0 0 "[ . 1 . 2]" 1
91 1 11 ARG H 1 11 ARG HG2 3.500 . 4.200 4.427 4.259 4.697 0.497 19 0 "[ . 1 . 2]" 1
92 1 11 ARG HA 1 11 ARG HD2 5.500 . 6.000 3.886 2.170 4.923 . 0 0 "[ . 1 . 2]" 1
93 1 11 ARG HA 1 11 ARG HD3 5.200 . 6.000 4.047 2.143 4.714 . 0 0 "[ . 1 . 2]" 1
94 1 11 ARG HA 1 11 ARG HG2 3.400 . 4.100 3.414 2.773 3.910 . 0 0 "[ . 1 . 2]" 1
95 1 11 ARG HA 1 11 ARG HG3 3.500 . 4.200 2.788 2.434 3.261 . 0 0 "[ . 1 . 2]" 1
96 1 11 ARG HA 1 12 SER H 2.800 . 3.400 2.176 2.112 2.226 . 0 0 "[ . 1 . 2]" 1
97 1 11 ARG HB2 1 11 ARG HD2 3.600 . 4.300 2.883 2.304 3.695 . 0 0 "[ . 1 . 2]" 1
98 1 11 ARG HB2 1 12 SER H 4.000 . 4.100 4.088 3.978 4.245 0.145 9 0 "[ . 1 . 2]" 1
99 1 11 ARG HB2 1 13 PHE QD 6.000 . 6.000 5.850 5.440 6.024 0.024 17 0 "[ . 1 . 2]" 1
100 1 11 ARG HB2 1 13 PHE HZ 4.000 . 4.800 4.769 4.326 4.871 0.071 15 0 "[ . 1 . 2]" 1
101 1 11 ARG HB3 1 11 ARG HD2 . . 4.300 3.441 2.618 4.235 . 0 0 "[ . 1 . 2]" 1
102 1 11 ARG HB3 1 11 ARG HD3 . . 4.400 3.034 2.377 4.197 . 0 0 "[ . 1 . 2]" 1
103 1 11 ARG HB3 1 12 SER H 4.200 . 5.000 4.118 3.707 4.249 . 0 0 "[ . 1 . 2]" 1
104 1 11 ARG HB3 1 13 PHE QD 6.000 . 6.000 4.559 3.846 5.085 . 0 0 "[ . 1 . 2]" 1
105 1 11 ARG HB3 1 13 PHE HZ 3.900 . 4.700 3.332 3.118 3.539 . 0 0 "[ . 1 . 2]" 1
106 1 11 ARG HD2 1 12 SER H 4.200 . 5.000 4.315 2.093 5.238 0.238 20 0 "[ . 1 . 2]" 1
107 1 11 ARG HD3 1 12 SER H 4.600 . 5.500 4.572 2.152 5.288 . 0 0 "[ . 1 . 2]" 1
108 1 11 ARG QG 1 12 SER H 4.400 . 5.300 2.658 2.342 3.052 . 0 0 "[ . 1 . 2]" 1
109 1 11 ARG HG2 1 12 SER H 4.000 . 4.800 3.426 2.403 4.529 . 0 0 "[ . 1 . 2]" 1
110 1 11 ARG HG2 1 13 PHE HZ 5.200 . 6.000 4.050 3.393 5.275 . 0 0 "[ . 1 . 2]" 1
111 1 12 SER H 1 12 SER QB 3.300 . 4.000 2.597 2.332 2.895 . 0 0 "[ . 1 . 2]" 1
112 1 12 SER H 1 13 PHE H 4.500 . 5.400 4.346 4.215 4.420 . 0 0 "[ . 1 . 2]" 1
113 1 12 SER HA 1 13 PHE H 3.100 . 3.700 2.146 2.119 2.179 . 0 0 "[ . 1 . 2]" 1
114 1 12 SER QB 1 13 PHE H . . 4.100 3.456 3.293 3.772 . 0 0 "[ . 1 . 2]" 1
115 1 13 PHE H 1 13 PHE HB2 . . 4.300 2.599 2.498 2.735 . 0 0 "[ . 1 . 2]" 1
116 1 13 PHE H 1 13 PHE QD 4.200 . 5.000 2.456 1.968 2.911 . 0 0 "[ . 1 . 2]" 1
117 1 13 PHE H 1 19 LYS HB2 4.200 . 5.000 3.847 3.434 4.191 . 0 0 "[ . 1 . 2]" 1
118 1 13 PHE H 1 19 LYS HB3 4.300 . 5.200 5.155 4.715 5.336 0.136 5 0 "[ . 1 . 2]" 1
119 1 13 PHE HA 1 15 ASP H 2.800 . 3.400 3.570 3.483 3.676 0.276 11 0 "[ . 1 . 2]" 1
120 1 13 PHE HB2 1 15 ASP H 3.200 . 3.800 3.152 2.828 3.350 . 0 0 "[ . 1 . 2]" 1
121 1 13 PHE HB2 1 19 LYS H 3.700 . 4.400 3.906 3.518 4.304 . 0 0 "[ . 1 . 2]" 1
122 1 13 PHE HB2 1 19 LYS QG 4.600 . 5.500 3.179 2.473 3.922 . 0 0 "[ . 1 . 2]" 1
123 1 13 PHE HB3 1 15 ASP H 3.400 . 4.100 2.694 2.202 2.956 . 0 0 "[ . 1 . 2]" 1
124 1 13 PHE HB3 1 19 LYS H 4.600 . 5.500 3.880 3.492 4.288 . 0 0 "[ . 1 . 2]" 1
125 1 13 PHE QD 1 15 ASP H 4.900 . 5.900 4.587 4.133 4.791 . 0 0 "[ . 1 . 2]" 1
126 1 13 PHE QD 1 18 SER QB 5.400 . 6.000 4.586 3.941 5.289 . 0 0 "[ . 1 . 2]" 1
127 1 13 PHE QD 1 19 LYS HA 4.200 . 5.000 3.413 2.765 3.844 . 0 0 "[ . 1 . 2]" 1
128 1 13 PHE QD 1 19 LYS HB3 4.300 . 5.200 4.037 3.536 4.479 . 0 0 "[ . 1 . 2]" 1
129 1 13 PHE QD 1 19 LYS QG 4.400 . 5.300 2.696 1.930 3.727 . 0 0 "[ . 1 . 2]" 1
130 1 13 PHE HZ 1 19 LYS HA 4.400 . 5.300 5.094 4.584 5.305 0.005 9 0 "[ . 1 . 2]" 1
131 1 13 PHE HZ 1 19 LYS QG 5.700 . 6.000 5.484 5.069 5.974 . 0 0 "[ . 1 . 2]" 1
132 1 13 PHE HZ 1 22 HIS HB2 4.300 . 5.200 4.981 4.251 5.257 0.057 15 0 "[ . 1 . 2]" 1
133 1 13 PHE HZ 1 22 HIS HB3 4.000 . 4.800 4.751 3.971 4.910 0.110 15 0 "[ . 1 . 2]" 1
134 1 13 PHE HZ 1 26 HIS HE1 4.600 . 5.500 5.822 5.658 6.435 0.935 16 1 "[ . 1 .+ 2]" 1
135 1 14 SER HA 1 15 ASP H 3.700 . 4.400 3.142 2.976 3.315 . 0 0 "[ . 1 . 2]" 1
136 1 14 SER QB 1 15 ASP H . . 4.400 3.640 3.376 3.966 . 0 0 "[ . 1 . 2]" 1
137 1 15 ASP H 1 15 ASP HB2 . . 3.800 2.855 2.493 3.702 . 0 0 "[ . 1 . 2]" 1
138 1 15 ASP H 1 15 ASP HB3 . . 4.200 3.551 2.674 3.868 . 0 0 "[ . 1 . 2]" 1
139 1 15 ASP H 1 19 LYS H 3.900 . 4.700 4.243 3.957 4.522 . 0 0 "[ . 1 . 2]" 1
140 1 15 ASP H 1 19 LYS HB2 3.600 . 4.300 4.066 3.685 4.357 0.057 11 0 "[ . 1 . 2]" 1
141 1 15 ASP H 1 19 LYS HB3 3.400 . 4.100 4.191 3.996 4.280 0.180 8 0 "[ . 1 . 2]" 1
142 1 15 ASP HB2 1 16 PRO HD2 4.600 . 5.500 4.502 3.810 5.002 . 0 0 "[ . 1 . 2]" 1
143 1 15 ASP HB2 1 18 SER H 4.400 . 5.300 3.432 2.230 4.556 . 0 0 "[ . 1 . 2]" 1
144 1 15 ASP HB2 1 18 SER QB 5.000 . 6.000 2.791 1.500 5.296 0.300 11 0 "[ . 1 . 2]" 1
145 1 15 ASP HB3 1 17 THR H 3.800 . 4.600 3.761 2.693 5.175 0.575 5 1 "[ + 1 . 2]" 1
146 1 15 ASP HB3 1 18 SER H 4.300 . 5.200 2.834 2.197 4.687 . 0 0 "[ . 1 . 2]" 1
147 1 16 PRO HA 1 17 THR H 3.200 . 3.800 3.535 3.455 3.576 . 0 0 "[ . 1 . 2]" 1
148 1 16 PRO HA 1 18 SER H 4.400 . 5.300 4.637 4.465 4.850 . 0 0 "[ . 1 . 2]" 1
149 1 16 PRO HA 1 19 LYS H 4.200 . 5.000 3.811 3.638 4.016 . 0 0 "[ . 1 . 2]" 1
150 1 16 PRO HA 1 19 LYS HB2 5.400 . 6.000 4.307 4.004 4.612 . 0 0 "[ . 1 . 2]" 1
151 1 16 PRO HA 1 20 MET H 3.900 . 4.700 4.559 4.262 4.746 0.046 11 0 "[ . 1 . 2]" 1
152 1 16 PRO QB 1 17 THR H 3.700 . 4.400 2.802 2.240 3.311 . 0 0 "[ . 1 . 2]" 1
153 1 16 PRO HD3 1 17 THR H 4.100 . 4.900 3.991 3.768 4.138 . 0 0 "[ . 1 . 2]" 1
154 1 17 THR H 1 17 THR HA 2.900 . 3.500 2.840 2.754 2.889 . 0 0 "[ . 1 . 2]" 1
155 1 17 THR H 1 17 THR HB 3.300 . 4.000 2.721 2.482 3.564 . 0 0 "[ . 1 . 2]" 1
156 1 17 THR H 1 17 THR MG 4.200 . 5.000 3.455 1.990 3.781 . 0 0 "[ . 1 . 2]" 1
157 1 17 THR H 1 18 SER H 3.500 . 4.200 2.580 2.396 2.873 . 0 0 "[ . 1 . 2]" 1
158 1 17 THR H 1 19 LYS H 3.700 . 4.400 3.983 3.770 4.189 . 0 0 "[ . 1 . 2]" 1
159 1 17 THR H 1 20 MET HB2 3.900 . 4.700 4.884 4.664 5.448 0.748 14 3 "[ - . *1 +. 2]" 1
160 1 17 THR HA 1 18 SER H 3.100 . 3.700 3.547 3.515 3.588 . 0 0 "[ . 1 . 2]" 1
161 1 17 THR HA 1 19 LYS H 3.900 . 4.700 4.552 4.370 4.717 0.017 10 0 "[ . 1 . 2]" 1
162 1 17 THR HA 1 20 MET H 3.300 . 4.000 3.501 3.230 3.849 . 0 0 "[ . 1 . 2]" 1
163 1 17 THR HA 1 20 MET QB 5.900 . 6.000 2.473 2.172 2.966 . 0 0 "[ . 1 . 2]" 1
164 1 17 THR HA 1 20 MET HB3 6.000 . 6.000 2.879 2.241 4.157 . 0 0 "[ . 1 . 2]" 1
165 1 17 THR HA 1 20 MET QG 4.600 . 5.500 3.761 3.133 4.265 . 0 0 "[ . 1 . 2]" 1
166 1 17 THR HA 1 21 ARG H 4.000 . 4.800 4.148 3.911 4.475 . 0 0 "[ . 1 . 2]" 1
167 1 17 THR HB 1 18 SER H . . 3.700 2.828 2.268 3.898 0.198 5 0 "[ . 1 . 2]" 1
168 1 17 THR MG 1 18 SER H 6.000 . 6.000 3.545 1.946 4.115 . 0 0 "[ . 1 . 2]" 1
169 1 17 THR MG 1 20 MET HB3 6.000 . 6.000 3.902 3.272 4.991 . 0 0 "[ . 1 . 2]" 1
170 1 17 THR MG 1 20 MET QG 5.800 . 6.000 4.559 3.709 6.042 0.042 5 0 "[ . 1 . 2]" 1
171 1 17 THR MG 1 21 ARG H 6.000 . 6.000 4.225 3.575 5.499 . 0 0 "[ . 1 . 2]" 1
172 1 17 THR MG 1 21 ARG QB 5.400 . 6.000 4.319 3.141 6.033 0.033 2 0 "[ . 1 . 2]" 1
173 1 17 THR MG 1 21 ARG QG 5.500 . 6.000 4.150 2.554 6.107 0.107 13 0 "[ . 1 . 2]" 1
174 1 18 SER H 1 18 SER QB 3.100 . 3.700 2.547 2.254 2.903 . 0 0 "[ . 1 . 2]" 1
175 1 18 SER H 1 19 LYS H 3.600 . 4.300 2.487 2.369 2.623 . 0 0 "[ . 1 . 2]" 1
176 1 18 SER H 1 20 MET H 3.600 . 4.300 3.596 3.455 3.700 . 0 0 "[ . 1 . 2]" 1
177 1 18 SER HA 1 19 LYS H . . 4.700 3.502 3.416 3.531 . 0 0 "[ . 1 . 2]" 1
178 1 18 SER HA 1 20 MET H . . 3.200 3.470 3.396 3.517 0.317 11 0 "[ . 1 . 2]" 1
179 1 18 SER HA 1 21 ARG H 3.300 . 4.000 3.185 2.967 3.366 . 0 0 "[ . 1 . 2]" 1
180 1 18 SER HA 1 21 ARG QB 4.000 . 4.400 2.860 2.470 3.794 . 0 0 "[ . 1 . 2]" 1
181 1 18 SER HA 1 22 HIS H 3.500 . 4.200 3.740 3.566 3.940 . 0 0 "[ . 1 . 2]" 1
182 1 19 LYS H 1 19 LYS HB2 3.600 . 4.300 2.919 2.828 3.146 . 0 0 "[ . 1 . 2]" 1
183 1 19 LYS H 1 19 LYS HB3 3.500 . 4.200 2.161 2.084 2.251 . 0 0 "[ . 1 . 2]" 1
184 1 19 LYS H 1 19 LYS QE 4.600 . 5.500 5.500 3.820 5.864 0.364 10 0 "[ . 1 . 2]" 1
185 1 19 LYS H 1 19 LYS QG 4.000 . 4.800 3.926 3.686 4.040 . 0 0 "[ . 1 . 2]" 1
186 1 19 LYS H 1 20 MET H 3.700 . 4.000 2.527 2.318 2.655 . 0 0 "[ . 1 . 2]" 1
187 1 19 LYS HA 1 20 MET H . . 4.700 3.389 3.362 3.460 . 0 0 "[ . 1 . 2]" 1
188 1 19 LYS HA 1 21 ARG H 4.300 . 5.200 4.864 4.656 4.991 . 0 0 "[ . 1 . 2]" 1
189 1 19 LYS HA 1 22 HIS H 3.100 . 3.700 3.599 3.355 3.786 0.086 2 0 "[ . 1 . 2]" 1
190 1 19 LYS HA 1 22 HIS HB2 5.000 . 6.000 3.328 2.936 4.074 . 0 0 "[ . 1 . 2]" 1
191 1 19 LYS HA 1 23 LEU H . . 4.900 4.065 3.818 4.294 . 0 0 "[ . 1 . 2]" 1
192 1 19 LYS HB3 1 20 MET H 2.900 . 3.500 3.322 3.189 3.431 . 0 0 "[ . 1 . 2]" 1
193 1 19 LYS QG 1 20 MET H . . 4.100 3.904 3.110 4.217 0.117 19 0 "[ . 1 . 2]" 1
194 1 19 LYS QG 1 23 LEU HB2 4.100 . 4.900 3.961 3.142 4.480 . 0 0 "[ . 1 . 2]" 1
195 1 20 MET H 1 20 MET HB2 . . 4.000 2.582 2.306 2.953 . 0 0 "[ . 1 . 2]" 1
196 1 20 MET H 1 20 MET HB3 . . 4.100 2.700 2.323 3.586 . 0 0 "[ . 1 . 2]" 1
197 1 20 MET H 1 20 MET QG 4.500 . 5.400 3.921 2.839 4.130 . 0 0 "[ . 1 . 2]" 1
198 1 20 MET H 1 21 ARG H 3.500 . 4.200 2.417 2.251 2.541 . 0 0 "[ . 1 . 2]" 1
199 1 20 MET HA 1 21 ARG H 4.400 . 5.300 3.550 3.524 3.570 . 0 0 "[ . 1 . 2]" 1
200 1 20 MET HA 1 22 HIS H 5.600 . 6.000 4.214 4.070 4.410 . 0 0 "[ . 1 . 2]" 1
201 1 20 MET HA 1 23 LEU H 5.400 . 5.600 3.266 3.041 3.447 . 0 0 "[ . 1 . 2]" 1
202 1 20 MET HA 1 23 LEU HB2 . . 4.900 2.655 2.224 3.194 . 0 0 "[ . 1 . 2]" 1
203 1 20 MET HA 1 23 LEU HB3 3.400 . 4.100 3.815 2.945 4.198 0.098 14 0 "[ . 1 . 2]" 1
204 1 20 MET HA 1 23 LEU QD 4.700 . 5.600 3.471 2.881 3.983 . 0 0 "[ . 1 . 2]" 1
205 1 20 MET HA 1 24 GLU H . . 4.300 4.264 4.065 4.413 0.113 20 0 "[ . 1 . 2]" 1
206 1 20 MET HB2 1 21 ARG H . . 4.900 3.521 2.448 3.930 . 0 0 "[ . 1 . 2]" 1
207 1 20 MET HB2 1 21 ARG QB 5.200 . 6.000 5.463 4.180 6.062 0.062 2 0 "[ . 1 . 2]" 1
208 1 20 MET HB2 1 23 LEU QD 6.000 . 6.000 5.230 4.127 5.838 . 0 0 "[ . 1 . 2]" 1
209 1 20 MET HB3 1 21 ARG H 4.200 . 5.000 2.429 2.217 3.274 . 0 0 "[ . 1 . 2]" 1
210 1 20 MET ME 1 23 LEU QD 6.000 . 6.000 4.525 2.809 5.638 . 0 0 "[ . 1 . 2]" 1
211 1 20 MET QG 1 21 ARG H . . 4.100 3.774 3.127 4.191 0.091 11 0 "[ . 1 . 2]" 1
212 1 21 ARG H 1 21 ARG QB . . 3.500 2.354 2.127 2.527 . 0 0 "[ . 1 . 2]" 1
213 1 21 ARG H 1 21 ARG QD 4.100 . 4.900 4.027 3.333 4.691 . 0 0 "[ . 1 . 2]" 1
214 1 21 ARG H 1 21 ARG QG . . 4.100 2.846 2.064 3.981 . 0 0 "[ . 1 . 2]" 1
215 1 21 ARG H 1 22 HIS H 3.500 . 4.200 2.613 2.507 2.794 . 0 0 "[ . 1 . 2]" 1
216 1 21 ARG HA 1 21 ARG QD 4.600 . 5.500 3.634 1.909 4.265 . 0 0 "[ . 1 . 2]" 1
217 1 21 ARG HA 1 21 ARG QG 3.700 . 4.400 2.577 2.326 3.358 . 0 0 "[ . 1 . 2]" 1
218 1 21 ARG HA 1 22 HIS H 3.500 . 4.200 3.496 3.439 3.544 . 0 0 "[ . 1 . 2]" 1
219 1 21 ARG HA 1 23 LEU H 6.000 . 6.000 4.332 4.186 4.550 . 0 0 "[ . 1 . 2]" 1
220 1 21 ARG HA 1 24 GLU H 3.700 . 4.400 3.317 2.918 3.786 . 0 0 "[ . 1 . 2]" 1
221 1 21 ARG HA 1 24 GLU HG2 4.300 . 5.200 3.579 1.991 5.034 . 0 0 "[ . 1 . 2]" 1
222 1 21 ARG HA 1 25 THR H 6.000 . 6.000 4.282 3.695 4.756 . 0 0 "[ . 1 . 2]" 1
223 1 21 ARG QB 1 22 HIS H . . 3.500 2.705 2.460 3.465 . 0 0 "[ . 1 . 2]" 1
224 1 21 ARG QG 1 22 HIS H 5.700 . 6.000 3.900 2.236 4.306 . 0 0 "[ . 1 . 2]" 1
225 1 22 HIS H 1 22 HIS HB2 2.800 . 3.400 2.618 2.484 2.794 . 0 0 "[ . 1 . 2]" 1
226 1 22 HIS H 1 22 HIS HB3 2.800 . 3.400 2.400 2.238 2.484 . 0 0 "[ . 1 . 2]" 1
227 1 22 HIS H 1 22 HIS HD2 6.000 . 6.000 4.914 4.652 5.018 . 0 0 "[ . 1 . 2]" 1
228 1 22 HIS H 1 23 LEU H 3.100 . 3.700 2.682 2.503 2.804 . 0 0 "[ . 1 . 2]" 1
229 1 22 HIS HA 1 23 LEU H 4.400 . 5.300 3.544 3.489 3.572 . 0 0 "[ . 1 . 2]" 1
230 1 22 HIS HA 1 24 GLU H 5.100 . 6.000 4.364 4.141 4.764 . 0 0 "[ . 1 . 2]" 1
231 1 22 HIS HA 1 25 THR H . . 5.600 3.362 3.023 3.839 . 0 0 "[ . 1 . 2]" 1
232 1 22 HIS HA 1 25 THR MG 6.000 . 6.000 3.823 1.758 4.529 0.042 18 0 "[ . 1 . 2]" 1
233 1 22 HIS HB2 1 23 LEU H . . 4.900 3.946 3.820 4.172 . 0 0 "[ . 1 . 2]" 1
234 1 22 HIS HD2 1 23 LEU H 6.000 . 6.000 3.640 3.136 3.861 . 0 0 "[ . 1 . 2]" 1
235 1 22 HIS HD2 1 23 LEU HA 5.300 . 6.000 3.390 2.646 3.779 . 0 0 "[ . 1 . 2]" 1
236 1 22 HIS HD2 1 23 LEU HB3 6.000 . 6.000 5.556 4.635 5.883 . 0 0 "[ . 1 . 2]" 1
237 1 22 HIS HD2 1 23 LEU QD 6.000 . 6.000 2.493 1.801 3.428 . 0 0 "[ . 1 . 2]" 1
238 1 23 LEU H 1 23 LEU HB2 3.300 . 4.000 2.109 2.050 2.347 . 0 0 "[ . 1 . 2]" 1
239 1 23 LEU H 1 23 LEU QD 4.800 . 5.800 2.937 2.555 3.677 . 0 0 "[ . 1 . 2]" 1
240 1 23 LEU H 1 24 GLU H 4.000 . 4.800 2.623 2.447 2.852 . 0 0 "[ . 1 . 2]" 1
241 1 23 LEU HA 1 24 GLU H 4.200 . 5.000 3.516 3.456 3.560 . 0 0 "[ . 1 . 2]" 1
242 1 23 LEU HA 1 25 THR H 4.700 . 5.500 4.170 3.747 4.742 . 0 0 "[ . 1 . 2]" 1
243 1 23 LEU HA 1 26 HIS H 5.600 . 6.000 3.555 3.273 4.003 . 0 0 "[ . 1 . 2]" 1
244 1 23 LEU HA 1 26 HIS HB3 5.600 . 6.000 4.607 3.525 5.911 . 0 0 "[ . 1 . 2]" 1
245 1 23 LEU HA 1 26 HIS HD2 4.100 . 4.900 2.387 1.794 3.058 0.006 18 0 "[ . 1 . 2]" 1
246 1 23 LEU HB2 1 24 GLU H . . 4.000 3.195 2.935 3.760 . 0 0 "[ . 1 . 2]" 1
247 1 23 LEU HB2 1 26 HIS HD2 5.000 . 6.000 5.009 4.404 5.807 . 0 0 "[ . 1 . 2]" 1
248 1 23 LEU HB3 1 24 GLU H . . 4.800 2.980 2.153 3.441 . 0 0 "[ . 1 . 2]" 1
249 1 23 LEU HB3 1 26 HIS H 6.000 . 6.000 5.235 4.943 5.884 . 0 0 "[ . 1 . 2]" 1
250 1 23 LEU QD 1 24 GLU H 6.000 . 6.000 3.999 3.571 4.192 . 0 0 "[ . 1 . 2]" 1
251 1 23 LEU QD 1 26 HIS H 5.200 . 6.000 4.606 4.101 5.312 . 0 0 "[ . 1 . 2]" 1
252 1 23 LEU QD 1 26 HIS HD2 . . 5.500 2.987 1.890 4.504 . 0 0 "[ . 1 . 2]" 1
253 1 24 GLU H 1 24 GLU QB . . 3.800 2.384 2.058 2.679 . 0 0 "[ . 1 . 2]" 1
254 1 24 GLU H 1 24 GLU HG2 3.700 . 4.400 3.141 1.921 4.531 0.131 8 0 "[ . 1 . 2]" 1
255 1 24 GLU H 1 24 GLU HG3 . . 4.400 3.590 2.053 4.456 0.056 17 0 "[ . 1 . 2]" 1
256 1 24 GLU H 1 25 THR H 3.900 . 4.300 2.613 2.374 2.743 . 0 0 "[ . 1 . 2]" 1
257 1 24 GLU HA 1 25 THR H 3.600 . 4.300 3.494 3.296 3.564 . 0 0 "[ . 1 . 2]" 1
258 1 24 GLU HA 1 26 HIS H 5.000 . 6.000 3.922 3.608 5.042 . 0 0 "[ . 1 . 2]" 1
259 1 24 GLU QB 1 25 THR H 4.100 . 4.900 2.820 2.231 3.878 . 0 0 "[ . 1 . 2]" 1
260 1 25 THR H 1 25 THR HB 3.800 . 4.600 2.788 2.484 3.596 . 0 0 "[ . 1 . 2]" 1
261 1 25 THR H 1 25 THR MG 4.100 . 4.900 3.411 2.109 3.832 . 0 0 "[ . 1 . 2]" 1
262 1 25 THR H 1 26 HIS H 3.600 . 4.300 2.543 2.284 2.766 . 0 0 "[ . 1 . 2]" 1
263 1 26 HIS H 1 26 HIS HB3 4.000 . 4.800 3.398 2.713 3.596 . 0 0 "[ . 1 . 2]" 1
264 1 26 HIS H 1 26 HIS HD2 4.900 . 5.900 3.429 2.415 4.894 . 0 0 "[ . 1 . 2]" 1
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