Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
488497 | 2l4u RC | 17256 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l4u
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 196
_Distance_constraint_stats_list.Viol_count 734
_Distance_constraint_stats_list.Viol_total 2276.219
_Distance_constraint_stats_list.Viol_max 1.033
_Distance_constraint_stats_list.Viol_rms 0.1017
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0290
_Distance_constraint_stats_list.Viol_average_violations_only 0.1551
_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 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 LEU 19.034 0.725 9 15 "[ **-.***+1** ******2]"
1 3 SER 10.805 0.725 9 15 "[ **-.***+1** ******2]"
1 4 ARG 3.867 0.414 20 0 "[ . 1 . 2]"
1 5 GLY 9.700 0.618 15 2 "[ . -1 + 2]"
1 6 LYS 1.547 0.144 6 0 "[ . 1 . 2]"
1 7 LYS 3.926 0.200 20 0 "[ . 1 . 2]"
1 8 TRP 4.424 0.131 15 0 "[ . 1 . 2]"
1 9 THR 5.963 0.546 9 2 "[ - . +1 . 2]"
1 10 GLU 14.697 0.989 9 6 "[** . +1 *.*- 2]"
1 11 LYS 7.861 0.594 2 2 "[ + . *1 . 2]"
1 12 LEU 28.974 1.033 12 20 [***********+**-*****]
1 13 ALA 4.101 0.133 6 0 "[ . 1 . 2]"
1 14 ARG 17.055 0.989 9 8 "[** *. +1 * *.*- 2]"
1 15 PHE 19.100 0.810 14 4 "[ -. 1 * +* 2]"
1 16 GLN 4.931 0.572 15 3 "[ . 1 *+ - 2]"
1 17 ARG 11.356 0.810 14 3 "[ . 1 +* - 2]"
1 18 SER 5.055 0.190 15 0 "[ . 1 . 2]"
1 19 SER 0.989 0.104 1 0 "[ . 1 . 2]"
1 20 ALA 2.923 0.141 11 0 "[ . 1 . 2]"
1 21 LYS 11.521 0.710 18 4 "[ - . 1 *.* + 2]"
1 22 LYS 9.473 0.710 18 4 "[ - . 1 *.* + 2]"
1 23 LYS 3.241 0.177 12 0 "[ . 1 . 2]"
1 24 ARG 2.373 0.126 7 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 1 PRO QB 1 2 LEU H 3.550 . 3.550 2.285 1.655 2.867 . 0 0 "[ . 1 . 2]" 1
2 1 1 PRO QG 1 2 LEU H 3.700 . 3.700 2.745 2.106 3.330 . 0 0 "[ . 1 . 2]" 1
3 1 2 LEU H 1 2 LEU QB 3.550 . 3.550 2.813 2.407 3.076 . 0 0 "[ . 1 . 2]" 1
4 1 2 LEU H 1 2 LEU QD 3.950 . 3.950 1.872 1.704 1.955 0.246 15 0 "[ . 1 . 2]" 1
5 1 2 LEU H 1 3 SER H 3.500 . 3.500 3.398 2.526 3.605 0.105 15 0 "[ . 1 . 2]" 1
6 1 2 LEU HA 1 3 SER H 3.400 . 3.400 3.296 3.003 3.379 . 0 0 "[ . 1 . 2]" 1
7 1 2 LEU QB 1 3 SER H 4.100 2.100 4.100 2.015 1.375 3.951 0.725 9 15 "[ **-.***+1** ******2]" 1
8 1 2 LEU QB 1 5 GLY H 4.200 2.200 4.200 2.981 2.671 3.734 . 0 0 "[ . 1 . 2]" 1
9 1 2 LEU QB 1 6 LYS H 4.200 2.200 4.200 3.587 3.458 4.126 . 0 0 "[ . 1 . 2]" 1
10 1 2 LEU QD 1 3 SER H 4.300 2.300 4.300 2.840 2.068 3.023 0.232 20 0 "[ . 1 . 2]" 1
11 1 2 LEU QD 1 4 ARG H 4.300 2.300 4.300 2.957 1.886 3.355 0.414 20 0 "[ . 1 . 2]" 1
12 1 2 LEU QD 1 5 GLY H 4.400 2.400 4.400 2.209 1.782 3.028 0.618 15 2 "[ . -1 + 2]" 1
13 1 3 SER H 1 3 SER QB 3.840 . 3.840 2.543 2.105 2.907 . 0 0 "[ . 1 . 2]" 1
14 1 3 SER H 1 4 ARG H 3.500 . 3.500 1.797 1.577 2.580 . 0 0 "[ . 1 . 2]" 1
15 1 3 SER H 1 4 ARG QB 4.300 2.300 4.300 3.767 3.725 3.834 . 0 0 "[ . 1 . 2]" 1
16 1 3 SER HA 1 4 ARG H 3.400 . 3.400 3.300 3.025 3.470 0.070 20 0 "[ . 1 . 2]" 1
17 1 3 SER QB 1 4 ARG H 3.850 . 3.850 3.229 2.697 3.555 . 0 0 "[ . 1 . 2]" 1
18 1 4 ARG H 1 4 ARG QB 3.560 . 3.560 2.581 2.241 2.735 . 0 0 "[ . 1 . 2]" 1
19 1 4 ARG H 1 4 ARG QD 3.560 . 3.560 3.210 2.985 3.352 . 0 0 "[ . 1 . 2]" 1
20 1 4 ARG H 1 4 ARG QG 3.560 . 3.560 2.411 2.224 2.748 . 0 0 "[ . 1 . 2]" 1
21 1 4 ARG H 1 5 GLY H 3.500 . 3.500 1.901 1.850 2.187 . 0 0 "[ . 1 . 2]" 1
22 1 4 ARG HA 1 5 GLY H 3.350 . 3.350 3.461 3.453 3.471 0.121 1 0 "[ . 1 . 2]" 1
23 1 4 ARG QB 1 5 GLY H 3.550 . 3.550 3.341 3.241 3.381 . 0 0 "[ . 1 . 2]" 1
24 1 4 ARG QD 1 5 GLY H 3.950 . 3.950 3.549 3.441 3.593 . 0 0 "[ . 1 . 2]" 1
25 1 4 ARG QG 1 5 GLY H 3.850 . 3.850 1.801 1.681 1.916 0.169 8 0 "[ . 1 . 2]" 1
26 1 4 ARG QG 1 6 LYS H 3.000 . 3.000 1.755 1.660 2.069 . 0 0 "[ . 1 . 2]" 1
27 1 4 ARG QG 1 7 LYS H 4.500 2.500 4.500 4.149 4.072 4.277 . 0 0 "[ . 1 . 2]" 1
28 1 4 ARG QG 1 8 TRP H 5.350 3.350 5.350 4.945 4.830 5.023 . 0 0 "[ . 1 . 2]" 1
29 1 5 GLY H 1 6 LYS H 2.800 . 2.800 2.237 2.062 2.424 . 0 0 "[ . 1 . 2]" 1
30 1 5 GLY QA 1 6 LYS H 3.350 . 3.350 2.713 2.602 2.788 . 0 0 "[ . 1 . 2]" 1
31 1 5 GLY QA 1 7 LYS H 3.850 . 3.850 2.887 2.805 2.929 . 0 0 "[ . 1 . 2]" 1
32 1 5 GLY QA 1 8 TRP H 4.150 2.150 4.150 3.798 3.723 3.826 . 0 0 "[ . 1 . 2]" 1
33 1 5 GLY QA 1 8 TRP HD1 4.500 2.500 4.500 4.051 3.962 4.110 . 0 0 "[ . 1 . 2]" 1
34 1 6 LYS H 1 6 LYS QB 3.500 . 3.500 2.641 2.054 2.958 . 0 0 "[ . 1 . 2]" 1
35 1 6 LYS H 1 6 LYS QG 3.800 . 3.800 2.126 1.756 3.307 0.044 13 0 "[ . 1 . 2]" 1
36 1 6 LYS H 1 7 LYS H 2.800 . 2.800 2.698 2.615 2.783 . 0 0 "[ . 1 . 2]" 1
37 1 6 LYS HA 1 7 LYS H 3.350 . 3.350 3.354 3.308 3.374 0.024 2 0 "[ . 1 . 2]" 1
38 1 6 LYS HA 1 8 TRP HD1 3.000 . 3.000 1.687 1.613 1.714 . 0 0 "[ . 1 . 2]" 1
39 1 6 LYS HA 1 9 THR H 4.000 . 4.000 2.532 2.498 2.569 . 0 0 "[ . 1 . 2]" 1
40 1 6 LYS HA 1 10 GLU H 4.580 2.580 4.580 4.625 4.336 4.724 0.144 6 0 "[ . 1 . 2]" 1
41 1 6 LYS QB 1 8 TRP H 4.400 2.400 4.400 4.281 4.215 4.308 . 0 0 "[ . 1 . 2]" 1
42 1 6 LYS QB 1 8 TRP HD1 5.500 3.500 5.500 3.575 3.536 3.752 . 0 0 "[ . 1 . 2]" 1
43 1 6 LYS QB 1 8 TRP HE1 4.270 2.270 4.270 3.986 3.815 4.213 . 0 0 "[ . 1 . 2]" 1
44 1 6 LYS QB 1 9 THR H 4.900 2.900 4.900 3.618 3.536 3.845 . 0 0 "[ . 1 . 2]" 1
45 1 7 LYS H 1 7 LYS QB 3.500 . 3.500 2.569 2.066 2.981 . 0 0 "[ . 1 . 2]" 1
46 1 7 LYS H 1 7 LYS QD 4.100 2.100 4.100 2.622 1.964 3.675 0.136 7 0 "[ . 1 . 2]" 1
47 1 7 LYS H 1 7 LYS QE 4.200 2.200 4.200 3.490 2.163 3.870 0.037 4 0 "[ . 1 . 2]" 1
48 1 7 LYS H 1 7 LYS QG 3.800 . 3.800 2.329 1.600 3.607 0.200 20 0 "[ . 1 . 2]" 1
49 1 7 LYS H 1 8 TRP H 2.800 . 2.800 2.491 2.470 2.522 . 0 0 "[ . 1 . 2]" 1
50 1 7 LYS HA 1 8 TRP H 3.350 . 3.350 3.339 3.330 3.350 . 0 0 "[ . 1 . 2]" 1
51 1 7 LYS HA 1 8 TRP HD1 5.000 3.000 5.000 5.066 4.837 5.123 0.123 3 0 "[ . 1 . 2]" 1
52 1 7 LYS HA 1 10 GLU H 3.900 . 3.900 3.522 3.276 3.637 . 0 0 "[ . 1 . 2]" 1
53 1 7 LYS QB 1 8 TRP H 3.500 . 3.500 3.394 3.162 3.511 0.011 2 0 "[ . 1 . 2]" 1
54 1 7 LYS QD 1 8 TRP H 3.950 . 3.950 2.496 1.820 3.300 0.130 7 0 "[ . 1 . 2]" 1
55 1 7 LYS QE 1 8 TRP H 3.950 . 3.950 3.249 2.728 3.650 . 0 0 "[ . 1 . 2]" 1
56 1 7 LYS QG 1 8 TRP H 3.950 . 3.950 2.900 2.203 3.559 . 0 0 "[ . 1 . 2]" 1
57 1 8 TRP H 1 8 TRP QB 3.500 . 3.500 2.363 2.344 2.414 . 0 0 "[ . 1 . 2]" 1
58 1 8 TRP H 1 9 THR H 2.800 . 2.800 2.331 2.294 2.362 . 0 0 "[ . 1 . 2]" 1
59 1 8 TRP H 1 10 GLU QB 4.500 2.500 4.500 4.257 4.176 4.399 . 0 0 "[ . 1 . 2]" 1
60 1 8 TRP HA 1 8 TRP HD1 4.500 2.500 4.500 4.206 4.103 4.238 . 0 0 "[ . 1 . 2]" 1
61 1 8 TRP HA 1 8 TRP HE3 4.800 2.800 4.800 4.458 4.404 4.613 . 0 0 "[ . 1 . 2]" 1
62 1 8 TRP HA 1 9 THR H 3.350 . 3.350 3.471 3.446 3.481 0.131 15 0 "[ . 1 . 2]" 1
63 1 8 TRP HA 1 10 GLU H 4.800 2.800 4.800 3.708 3.645 4.064 . 0 0 "[ . 1 . 2]" 1
64 1 8 TRP QB 1 8 TRP HD1 4.750 2.750 4.750 2.812 2.788 2.870 . 0 0 "[ . 1 . 2]" 1
65 1 8 TRP QB 1 8 TRP HE3 3.750 . 3.750 2.456 2.444 2.475 . 0 0 "[ . 1 . 2]" 1
66 1 8 TRP QB 1 9 THR H 3.500 . 3.500 3.280 3.264 3.316 . 0 0 "[ . 1 . 2]" 1
67 1 8 TRP HD1 1 12 LEU QD 5.250 3.250 5.250 4.089 3.605 4.193 . 0 0 "[ . 1 . 2]" 1
68 1 8 TRP HE1 1 12 LEU QD 5.250 3.250 5.250 3.821 3.339 3.940 . 0 0 "[ . 1 . 2]" 1
69 1 8 TRP HE3 1 12 LEU QD 3.000 . 3.000 2.403 2.308 2.688 . 0 0 "[ . 1 . 2]" 1
70 1 8 TRP HH2 1 12 LEU QD 4.000 . 4.000 2.499 2.400 2.941 . 0 0 "[ . 1 . 2]" 1
71 1 8 TRP HZ3 1 12 LEU QD 4.000 . 4.000 2.285 2.249 2.388 . 0 0 "[ . 1 . 2]" 1
72 1 9 THR H 1 9 THR HB 3.500 . 3.500 2.063 1.978 2.084 . 0 0 "[ . 1 . 2]" 1
73 1 9 THR H 1 9 THR MG 3.800 . 3.800 3.224 3.186 3.264 . 0 0 "[ . 1 . 2]" 1
74 1 9 THR H 1 10 GLU H 2.800 . 2.800 2.549 2.463 2.599 . 0 0 "[ . 1 . 2]" 1
75 1 9 THR HA 1 10 GLU H 3.350 . 3.350 3.396 3.391 3.400 0.050 12 0 "[ . 1 . 2]" 1
76 1 9 THR HA 1 11 LYS H 3.750 . 3.750 3.831 3.734 4.296 0.546 9 2 "[ - . +1 . 2]" 1
77 1 9 THR HA 1 12 LEU H 3.300 . 3.300 2.827 2.714 3.184 . 0 0 "[ . 1 . 2]" 1
78 1 9 THR HA 1 13 ALA H 4.200 2.200 4.200 3.306 2.132 3.695 0.068 9 0 "[ . 1 . 2]" 1
79 1 9 THR HB 1 10 GLU H 3.750 . 3.750 3.325 3.104 3.385 . 0 0 "[ . 1 . 2]" 1
80 1 9 THR HB 1 12 LEU H 5.200 3.200 5.200 5.243 5.206 5.326 0.126 2 0 "[ . 1 . 2]" 1
81 1 9 THR MG 1 10 GLU H 4.250 2.250 4.250 2.542 2.465 2.578 . 0 0 "[ . 1 . 2]" 1
82 1 9 THR MG 1 13 ALA H 4.200 2.200 4.200 3.365 3.311 3.603 . 0 0 "[ . 1 . 2]" 1
83 1 10 GLU H 1 10 GLU QB 3.500 . 3.500 1.933 1.897 2.115 . 0 0 "[ . 1 . 2]" 1
84 1 10 GLU H 1 10 GLU QG 4.000 . 4.000 3.347 3.098 3.869 . 0 0 "[ . 1 . 2]" 1
85 1 10 GLU H 1 11 LYS H 2.800 . 2.800 2.624 2.599 2.729 . 0 0 "[ . 1 . 2]" 1
86 1 10 GLU HA 1 11 LYS H 3.350 . 3.350 3.469 3.455 3.479 0.129 6 0 "[ . 1 . 2]" 1
87 1 10 GLU HA 1 12 LEU H 4.500 2.500 4.500 4.204 3.897 4.618 0.118 2 0 "[ . 1 . 2]" 1
88 1 10 GLU HA 1 13 ALA H 4.000 . 4.000 3.412 3.143 4.104 0.104 9 0 "[ . 1 . 2]" 1
89 1 10 GLU HA 1 14 ARG H 4.250 2.250 4.250 4.469 4.386 4.584 0.334 4 0 "[ . 1 . 2]" 1
90 1 10 GLU QB 1 11 LYS H 4.000 . 4.000 2.936 2.343 3.174 . 0 0 "[ . 1 . 2]" 1
91 1 10 GLU QB 1 13 ALA H 5.200 3.200 5.200 4.756 4.564 4.806 . 0 0 "[ . 1 . 2]" 1
92 1 10 GLU QG 1 11 LYS H 4.000 . 4.000 2.347 2.086 3.468 . 0 0 "[ . 1 . 2]" 1
93 1 10 GLU QG 1 12 LEU H 5.100 3.100 5.100 4.374 4.279 4.697 . 0 0 "[ . 1 . 2]" 1
94 1 10 GLU OE1 1 14 ARG HH11 2.800 . 2.800 3.032 2.831 3.789 0.989 9 6 "[** . +1 *.*- 2]" 1
95 1 10 GLU OE2 1 14 ARG HH12 2.800 . 2.800 2.571 1.802 2.852 0.052 12 0 "[ . 1 . 2]" 1
96 1 11 LYS H 1 11 LYS QB 3.500 . 3.500 2.519 2.414 2.845 . 0 0 "[ . 1 . 2]" 1
97 1 11 LYS H 1 11 LYS QD 3.950 . 3.950 3.495 3.441 3.734 . 0 0 "[ . 1 . 2]" 1
98 1 11 LYS H 1 11 LYS QE 3.950 . 3.950 3.612 3.525 3.646 . 0 0 "[ . 1 . 2]" 1
99 1 11 LYS H 1 11 LYS QG 3.800 . 3.800 1.893 1.650 2.006 0.150 9 0 "[ . 1 . 2]" 1
100 1 11 LYS H 1 12 LEU H 2.800 . 2.800 2.381 2.142 2.504 . 0 0 "[ . 1 . 2]" 1
101 1 11 LYS HA 1 12 LEU H 3.350 . 3.350 3.439 3.398 3.464 0.114 4 0 "[ . 1 . 2]" 1
102 1 11 LYS HA 1 13 ALA H 4.450 2.450 4.450 4.228 4.011 4.356 . 0 0 "[ . 1 . 2]" 1
103 1 11 LYS HA 1 14 ARG H 4.000 . 4.000 3.452 3.158 3.845 . 0 0 "[ . 1 . 2]" 1
104 1 11 LYS HA 1 15 PHE H 4.850 2.850 4.850 4.355 4.158 5.009 0.159 2 0 "[ . 1 . 2]" 1
105 1 11 LYS QB 1 12 LEU H 3.850 . 3.850 2.746 2.576 3.275 . 0 0 "[ . 1 . 2]" 1
106 1 11 LYS QB 1 13 ALA H 4.750 2.750 4.750 4.402 4.308 4.868 0.118 9 0 "[ . 1 . 2]" 1
107 1 11 LYS QB 1 14 ARG H 5.200 3.200 5.200 4.429 4.091 4.952 . 0 0 "[ . 1 . 2]" 1
108 1 11 LYS QE 1 15 PHE QD 4.950 2.950 4.950 3.386 3.182 3.804 . 0 0 "[ . 1 . 2]" 1
109 1 11 LYS QG 1 12 LEU H 4.550 2.550 4.550 3.650 1.956 3.972 0.594 2 2 "[ + . -1 . 2]" 1
110 1 11 LYS QG 1 14 ARG H 5.500 3.500 5.500 5.208 4.911 5.286 . 0 0 "[ . 1 . 2]" 1
111 1 12 LEU H 1 12 LEU QB 3.800 . 3.800 2.962 2.248 3.072 . 0 0 "[ . 1 . 2]" 1
112 1 12 LEU H 1 12 LEU QD 4.250 2.250 4.250 1.454 1.217 2.442 1.033 12 18 "[* ****** **+**-*****]" 1
113 1 12 LEU H 1 13 ALA H 2.800 . 2.800 1.970 1.864 2.154 . 0 0 "[ . 1 . 2]" 1
114 1 12 LEU HA 1 13 ALA H 3.350 . 3.350 3.379 3.358 3.392 0.042 15 0 "[ . 1 . 2]" 1
115 1 12 LEU HA 1 14 ARG H 4.350 2.350 4.350 3.039 2.884 3.499 . 0 0 "[ . 1 . 2]" 1
116 1 12 LEU HA 1 15 PHE H 4.300 2.300 4.300 2.039 1.908 2.973 0.392 1 0 "[ . 1 . 2]" 1
117 1 12 LEU HA 1 15 PHE QD 4.300 2.300 4.300 2.652 2.443 2.731 . 0 0 "[ . 1 . 2]" 1
118 1 12 LEU HA 1 15 PHE QE 4.300 2.300 4.300 3.136 2.535 3.327 . 0 0 "[ . 1 . 2]" 1
119 1 12 LEU QB 1 13 ALA H 4.000 . 4.000 3.191 3.006 3.540 . 0 0 "[ . 1 . 2]" 1
120 1 12 LEU QB 1 15 PHE QD . 2.900 3.750 2.894 2.778 3.502 0.122 18 0 "[ . 1 . 2]" 1
121 1 12 LEU QB 1 15 PHE QE 3.000 . 3.000 2.066 1.982 2.168 . 0 0 "[ . 1 . 2]" 1
122 1 12 LEU QD 1 13 ALA H 4.200 2.200 4.200 2.786 2.067 3.191 0.133 2 0 "[ . 1 . 2]" 1
123 1 12 LEU QD 1 14 ARG H 5.000 3.000 5.000 3.790 3.579 3.995 . 0 0 "[ . 1 . 2]" 1
124 1 12 LEU QD 1 15 PHE H 4.760 2.760 4.760 3.840 3.712 3.908 . 0 0 "[ . 1 . 2]" 1
125 1 12 LEU QD 1 15 PHE QD 3.500 . 3.500 3.022 2.914 3.164 . 0 0 "[ . 1 . 2]" 1
126 1 12 LEU QD 1 15 PHE QE 3.000 . 3.000 1.774 1.663 2.039 . 0 0 "[ . 1 . 2]" 1
127 1 12 LEU QD 1 15 PHE HZ 3.500 . 3.500 1.652 1.556 1.835 . 0 0 "[ . 1 . 2]" 1
128 1 12 LEU QD 1 16 GLN H 4.500 2.500 4.500 3.607 3.336 3.692 . 0 0 "[ . 1 . 2]" 1
129 1 13 ALA H 1 13 ALA MB 4.140 2.140 4.140 2.262 2.125 2.438 0.015 6 0 "[ . 1 . 2]" 1
130 1 13 ALA H 1 14 ARG H 2.800 . 2.800 2.300 2.042 2.376 . 0 0 "[ . 1 . 2]" 1
131 1 13 ALA HA 1 14 ARG H 3.350 . 3.350 3.396 3.335 3.417 0.067 15 0 "[ . 1 . 2]" 1
132 1 13 ALA HA 1 15 PHE H 4.200 2.200 4.200 4.211 3.432 4.333 0.133 6 0 "[ . 1 . 2]" 1
133 1 13 ALA MB 1 14 ARG H 3.950 . 3.950 3.034 2.979 3.096 . 0 0 "[ . 1 . 2]" 1
134 1 14 ARG H 1 14 ARG QB 3.900 . 3.900 2.757 2.401 2.867 . 0 0 "[ . 1 . 2]" 1
135 1 14 ARG H 1 14 ARG QD 4.100 2.100 4.100 3.836 3.571 3.898 . 0 0 "[ . 1 . 2]" 1
136 1 14 ARG H 1 14 ARG QG 4.100 2.100 4.100 2.137 1.971 2.895 0.129 9 0 "[ . 1 . 2]" 1
137 1 14 ARG H 1 15 PHE H 2.800 . 2.800 1.996 1.926 2.169 . 0 0 "[ . 1 . 2]" 1
138 1 14 ARG H 1 15 PHE QB 4.750 2.750 4.750 4.302 4.218 4.583 . 0 0 "[ . 1 . 2]" 1
139 1 14 ARG HA 1 15 PHE H 3.350 . 3.350 3.463 3.409 3.518 0.168 12 0 "[ . 1 . 2]" 1
140 1 14 ARG QB 1 15 PHE H 4.000 . 4.000 3.646 3.437 3.742 . 0 0 "[ . 1 . 2]" 1
141 1 14 ARG QD 1 15 PHE H 4.000 . 4.000 3.706 3.605 3.926 . 0 0 "[ . 1 . 2]" 1
142 1 14 ARG QD 1 15 PHE QD 4.500 2.500 4.500 2.808 2.094 3.154 0.406 12 0 "[ . 1 . 2]" 1
143 1 14 ARG QG 1 15 PHE QD 4.500 2.500 4.500 2.897 1.877 3.201 0.623 12 2 "[ -. 1 + . 2]" 1
144 1 14 ARG QG 1 15 PHE QE 5.000 3.000 5.000 4.356 3.736 4.585 . 0 0 "[ . 1 . 2]" 1
145 1 15 PHE H 1 15 PHE QB 3.850 . 3.850 2.887 2.696 2.973 . 0 0 "[ . 1 . 2]" 1
146 1 15 PHE H 1 16 GLN H 2.800 . 2.800 2.030 1.946 2.160 . 0 0 "[ . 1 . 2]" 1
147 1 15 PHE H 1 16 GLN QB 4.300 2.300 4.300 3.706 3.671 3.772 . 0 0 "[ . 1 . 2]" 1
148 1 15 PHE H 1 16 GLN QG 4.500 2.500 4.500 4.204 3.633 4.426 . 0 0 "[ . 1 . 2]" 1
149 1 15 PHE HA 1 15 PHE QD 4.000 . 4.000 3.633 3.540 3.714 . 0 0 "[ . 1 . 2]" 1
150 1 15 PHE HA 1 16 GLN H 3.350 . 3.350 3.473 3.334 3.527 0.177 12 0 "[ . 1 . 2]" 1
151 1 15 PHE HA 1 17 ARG H 4.200 2.200 4.200 3.445 3.004 4.150 . 0 0 "[ . 1 . 2]" 1
152 1 15 PHE QB 1 15 PHE QD 4.000 . 4.000 2.106 2.087 2.151 . 0 0 "[ . 1 . 2]" 1
153 1 15 PHE QB 1 15 PHE QE 4.000 . 4.000 3.860 3.834 3.881 . 0 0 "[ . 1 . 2]" 1
154 1 15 PHE QB 1 16 GLN H 3.960 . 3.960 3.507 3.230 3.726 . 0 0 "[ . 1 . 2]" 1
155 1 15 PHE QD 1 17 ARG QG 5.250 3.250 5.250 4.070 2.440 4.615 0.810 14 2 "[ . 1 +- 2]" 1
156 1 16 GLN H 1 16 GLN QB 3.850 . 3.850 2.179 2.069 2.485 . 0 0 "[ . 1 . 2]" 1
157 1 16 GLN H 1 16 GLN QG 3.950 . 3.950 2.826 2.542 3.073 . 0 0 "[ . 1 . 2]" 1
158 1 16 GLN H 1 17 ARG H 2.800 . 2.800 2.833 2.607 3.372 0.572 15 3 "[ . 1 *+ - 2]" 1
159 1 16 GLN HA 1 17 ARG H 3.350 . 3.350 3.230 2.520 3.444 0.094 7 0 "[ . 1 . 2]" 1
160 1 17 ARG H 1 17 ARG QB 3.850 . 3.850 2.791 2.714 2.971 . 0 0 "[ . 1 . 2]" 1
161 1 17 ARG H 1 17 ARG QD 4.070 2.070 4.070 3.647 2.090 3.843 . 0 0 "[ . 1 . 2]" 1
162 1 17 ARG H 1 17 ARG QG 3.970 . 3.970 1.839 1.638 2.056 0.332 14 0 "[ . 1 . 2]" 1
163 1 17 ARG H 1 18 SER H 2.800 . 2.800 2.841 2.440 2.968 0.168 10 0 "[ . 1 . 2]" 1
164 1 17 ARG HA 1 18 SER H 3.350 . 3.350 3.476 3.391 3.529 0.179 14 0 "[ . 1 . 2]" 1
165 1 17 ARG QB 1 18 SER H 3.980 . 3.980 3.048 2.323 3.631 . 0 0 "[ . 1 . 2]" 1
166 1 17 ARG QB 1 19 SER H 4.900 2.900 4.900 4.455 4.210 4.556 . 0 0 "[ . 1 . 2]" 1
167 1 17 ARG QD 1 18 SER H 4.380 2.380 4.380 3.583 2.190 3.981 0.190 15 0 "[ . 1 . 2]" 1
168 1 18 SER H 1 18 SER QB 3.850 . 3.850 2.520 2.038 2.785 . 0 0 "[ . 1 . 2]" 1
169 1 18 SER H 1 19 SER H 2.800 . 2.800 2.515 1.920 2.851 0.051 6 0 "[ . 1 . 2]" 1
170 1 18 SER HA 1 19 SER H 3.350 . 3.350 3.284 3.109 3.454 0.104 1 0 "[ . 1 . 2]" 1
171 1 18 SER QB 1 19 SER H 3.850 . 3.850 3.279 2.678 3.576 . 0 0 "[ . 1 . 2]" 1
172 1 18 SER QB 1 20 ALA H 4.400 2.400 4.400 4.141 4.043 4.221 . 0 0 "[ . 1 . 2]" 1
173 1 19 SER H 1 19 SER QB 3.850 . 3.850 2.136 2.035 2.465 . 0 0 "[ . 1 . 2]" 1
174 1 19 SER H 1 20 ALA H 2.800 . 2.800 2.659 1.768 2.816 0.016 14 0 "[ . 1 . 2]" 1
175 1 19 SER HA 1 20 ALA H 3.350 . 3.350 3.360 3.304 3.399 0.049 1 0 "[ . 1 . 2]" 1
176 1 19 SER HA 1 21 LYS H 4.100 2.100 4.100 3.755 3.402 4.108 0.008 17 0 "[ . 1 . 2]" 1
177 1 19 SER QB 1 20 ALA H 3.500 . 3.500 3.225 3.126 3.306 . 0 0 "[ . 1 . 2]" 1
178 1 20 ALA H 1 20 ALA MB 3.850 . 3.850 2.129 2.068 2.214 . 0 0 "[ . 1 . 2]" 1
179 1 20 ALA H 1 21 LYS H 2.800 . 2.800 2.690 2.360 2.853 0.053 6 0 "[ . 1 . 2]" 1
180 1 20 ALA HA 1 21 LYS H 3.350 . 3.350 3.465 3.446 3.491 0.141 11 0 "[ . 1 . 2]" 1
181 1 20 ALA MB 1 21 LYS H 3.350 . 3.350 2.720 2.654 2.802 . 0 0 "[ . 1 . 2]" 1
182 1 21 LYS H 1 21 LYS QB 3.850 . 3.850 2.744 2.476 3.141 . 0 0 "[ . 1 . 2]" 1
183 1 21 LYS H 1 21 LYS QG 4.000 2.200 4.000 2.750 1.958 3.460 0.242 18 0 "[ . 1 . 2]" 1
184 1 21 LYS H 1 22 LYS H 2.800 . 2.800 3.229 3.150 3.510 0.710 18 4 "[ - . 1 *.* + 2]" 1
185 1 21 LYS HA 1 22 LYS H 3.350 . 3.350 2.329 2.247 2.356 . 0 0 "[ . 1 . 2]" 1
186 1 21 LYS QB 1 22 LYS H 3.850 . 3.850 3.778 3.748 3.788 . 0 0 "[ . 1 . 2]" 1
187 1 22 LYS H 1 22 LYS QB 3.850 . 3.850 2.477 2.108 2.873 . 0 0 "[ . 1 . 2]" 1
188 1 22 LYS H 1 23 LYS H 2.800 . 2.800 2.366 1.904 2.669 . 0 0 "[ . 1 . 2]" 1
189 1 22 LYS HA 1 23 LYS H 3.350 . 3.350 3.327 3.060 3.527 0.177 12 0 "[ . 1 . 2]" 1
190 1 23 LYS H 1 23 LYS QB 3.850 . 3.850 3.036 2.737 3.236 . 0 0 "[ . 1 . 2]" 1
191 1 23 LYS H 1 23 LYS QD 4.050 2.050 4.050 3.075 2.351 3.693 . 0 0 "[ . 1 . 2]" 1
192 1 23 LYS H 1 23 LYS QG 3.950 . 3.950 2.479 1.959 3.242 . 0 0 "[ . 1 . 2]" 1
193 1 23 LYS H 1 24 ARG H 2.800 . 2.800 2.918 2.910 2.926 0.126 7 0 "[ . 1 . 2]" 1
194 1 23 LYS HA 1 24 ARG H 3.350 . 3.350 2.566 2.559 2.575 . 0 0 "[ . 1 . 2]" 1
195 1 24 ARG H 1 24 ARG QB 3.850 . 3.850 2.808 2.042 3.360 . 0 0 "[ . 1 . 2]" 1
196 1 24 ARG H 1 24 ARG QG 4.000 . 4.000 3.006 1.984 3.711 0.016 12 0 "[ . 1 . 2]" 1
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