Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
429004 | 2iwj RC | 7342 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2iwj
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 216
_Distance_constraint_stats_list.Viol_count 808
_Distance_constraint_stats_list.Viol_total 3097.566
_Distance_constraint_stats_list.Viol_max 0.994
_Distance_constraint_stats_list.Viol_rms 0.0677
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0159
_Distance_constraint_stats_list.Viol_average_violations_only 0.1278
_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 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 2 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 3 PRO 0.267 0.176 27 0 "[ . 1 . 2 . 3]"
1 4 ARG 0.710 0.225 11 0 "[ . 1 . 2 . 3]"
1 5 ARG 7.444 0.383 19 0 "[ . 1 . 2 . 3]"
1 6 GLN 15.494 0.994 5 4 "[ +** 1 - . 2 . 3]"
1 7 GLY 19.500 0.994 5 2 "[ +- 1 . 2 . 3]"
1 8 CYS 17.252 0.373 25 0 "[ . 1 . 2 . 3]"
1 9 TRP 19.424 0.774 9 7 "[ *. * +1 **. - *2 . 3]"
1 10 LYS 17.061 0.972 23 10 "[ .* 1* *-* * +** * 3]"
1 11 CYS 17.852 0.972 23 10 "[ .* 1* *-* * +** * 3]"
1 12 GLY 3.686 0.853 25 1 "[ . 1 . 2 + 3]"
1 13 LYS 11.919 0.370 7 0 "[ . 1 . 2 . 3]"
1 14 THR 5.824 0.330 12 0 "[ . 1 . 2 . 3]"
1 15 GLY 0.983 0.050 20 0 "[ . 1 . 2 . 3]"
1 16 HIS 2.417 0.395 29 0 "[ . 1 . 2 . 3]"
1 17 VAL 3.696 0.846 14 3 "[ * . 1 +. 2 . - 3]"
1 18 MET 1.083 0.161 12 0 "[ . 1 . 2 . 3]"
1 19 ALA 1.610 0.190 24 0 "[ . 1 . 2 . 3]"
1 20 LYS 6.224 0.846 14 2 "[ . 1 +. 2 . - 3]"
1 21 CYS 3.120 0.395 29 0 "[ . 1 . 2 . 3]"
1 22 PRO 1.968 0.481 19 0 "[ . 1 . 2 . 3]"
1 23 GLU 9.413 0.481 19 0 "[ . 1 . 2 . 3]"
1 24 ARG 6.997 0.665 7 1 "[ . + 1 . 2 . 3]"
1 25 GLN 7.238 0.665 7 2 "[ . + 1 - . 2 . 3]"
1 26 ALA 2.837 0.589 12 1 "[ . 1 + . 2 . 3]"
1 27 GLY 0.219 0.072 6 0 "[ . 1 . 2 . 3]"
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 ARG HA 1 2 ALA H . . 3.800 2.996 2.091 3.651 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 1 ARG QB 1 2 ALA H . . 4.000 3.005 2.050 3.997 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 2 ALA H 1 2 ALA MB . . 3.300 2.653 2.195 2.932 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 2 ALA HA 1 3 PRO QD . . 5.000 2.161 2.035 2.727 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 2 ALA MB 1 4 ARG H . . 4.500 3.376 2.424 4.061 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 3 PRO HA 1 3 PRO QB . . 2.500 2.210 2.172 2.294 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 3 PRO HA 1 3 PRO QD . . 4.000 3.295 3.164 3.459 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 3 PRO HA 1 4 ARG H . . 4.000 3.505 3.377 3.581 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 3 PRO HA 1 5 ARG H . . 4.500 3.917 3.480 4.575 0.075 15 0 "[ . 1 . 2 . 3]" 1
10 1 3 PRO QB 1 4 ARG H . . 4.000 3.298 2.629 3.839 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 3 PRO QD 1 4 ARG H . . 4.500 2.918 2.384 3.191 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 3 PRO QG 1 4 ARG H . . 4.100 3.102 2.252 4.276 0.176 27 0 "[ . 1 . 2 . 3]" 1
13 1 4 ARG H 1 4 ARG HA . . 2.900 2.776 2.246 2.830 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 4 ARG H 1 4 ARG QB . . 2.700 2.259 2.144 2.925 0.225 11 0 "[ . 1 . 2 . 3]" 1
15 1 4 ARG H 1 5 ARG H . . 4.000 3.000 2.830 3.574 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 4 ARG H 1 6 GLN H . . 4.500 4.415 3.822 4.576 0.076 1 0 "[ . 1 . 2 . 3]" 1
17 1 4 ARG HA 1 5 ARG H . . 3.800 3.493 3.278 3.581 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 4 ARG HA 1 6 GLN H . . 4.500 3.857 3.485 4.440 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 4 ARG QG 1 5 ARG H . . 4.000 3.494 2.571 4.007 0.007 8 0 "[ . 1 . 2 . 3]" 1
20 1 5 ARG H 1 5 ARG HA . . 2.900 2.923 2.813 3.011 0.111 24 0 "[ . 1 . 2 . 3]" 1
21 1 5 ARG H 1 5 ARG QB . . 3.000 2.551 2.184 3.020 0.020 14 0 "[ . 1 . 2 . 3]" 1
22 1 5 ARG H 1 7 GLY H . . 4.500 4.089 3.637 4.513 0.013 5 0 "[ . 1 . 2 . 3]" 1
23 1 5 ARG HA 1 6 GLN H . . 3.800 3.354 3.201 3.471 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 5 ARG HA 1 7 GLY H . . 4.500 4.635 3.579 4.883 0.383 19 0 "[ . 1 . 2 . 3]" 1
25 1 5 ARG QB 1 6 GLN H . . 4.500 3.813 2.790 4.033 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 5 ARG QG 1 6 GLN H . . 4.000 2.989 2.415 3.893 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 6 GLN H 1 6 GLN HA . . 3.000 2.988 2.816 3.004 0.004 22 0 "[ . 1 . 2 . 3]" 1
28 1 6 GLN H 1 6 GLN HB2 . . 2.900 2.876 2.353 3.169 0.269 27 0 "[ . 1 . 2 . 3]" 1
29 1 6 GLN H 1 6 GLN HB3 . . 3.000 2.722 2.319 3.085 0.085 24 0 "[ . 1 . 2 . 3]" 1
30 1 6 GLN H 1 6 GLN QG . . 5.000 4.162 3.937 4.362 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 6 GLN H 1 7 GLY H . . 2.900 2.004 1.786 2.904 0.004 11 0 "[ . 1 . 2 . 3]" 1
32 1 6 GLN H 1 8 CYS H . . 5.000 3.567 3.115 4.002 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 6 GLN HA 1 8 CYS H . . 5.000 4.473 4.267 4.878 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 6 GLN HB2 1 7 GLY H . . 4.100 4.150 3.981 4.481 0.381 5 0 "[ . 1 . 2 . 3]" 1
35 1 6 GLN HB3 1 7 GLY H . . 3.000 3.254 2.906 3.994 0.994 5 2 "[ +- 1 . 2 . 3]" 1
36 1 6 GLN HB3 1 8 CYS H . . 4.500 2.541 2.177 3.488 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 6 GLN HB3 1 9 TRP H . . 4.000 3.942 3.262 4.579 0.579 7 2 "[ . + 1 - . 2 . 3]" 1
38 1 6 GLN QG 1 7 GLY H . . 5.000 4.359 4.049 4.699 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 6 GLN QG 1 9 TRP H . . 4.500 2.883 2.173 3.671 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 6 GLN QG 1 10 LYS H . . 4.500 2.902 2.190 3.386 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 6 GLN QG 1 11 CYS H . . 5.000 3.788 2.515 5.076 0.076 5 0 "[ . 1 . 2 . 3]" 1
42 1 7 GLY H 1 7 GLY HA2 . . 3.000 2.870 2.809 2.952 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 7 GLY H 1 7 GLY HA3 . . 2.500 2.290 2.272 2.327 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 7 GLY H 1 8 CYS H . . 3.300 2.628 2.338 2.861 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 7 GLY H 1 8 CYS HA . . 5.000 4.759 4.518 5.021 0.021 5 0 "[ . 1 . 2 . 3]" 1
46 1 7 GLY H 1 9 TRP H . . 5.000 4.511 4.334 4.699 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 7 GLY HA2 1 8 CYS H . . 3.400 3.513 3.460 3.556 0.156 29 0 "[ . 1 . 2 . 3]" 1
48 1 7 GLY HA3 1 8 CYS H . . 3.600 2.948 2.872 3.064 . 0 0 "[ . 1 . 2 . 3]" 1
49 1 8 CYS H 1 8 CYS HA . . 3.000 2.223 2.192 2.248 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 8 CYS H 1 8 CYS QB . . 3.400 3.118 3.021 3.306 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 8 CYS H 1 9 TRP H . . 3.000 3.120 2.996 3.207 0.207 1 0 "[ . 1 . 2 . 3]" 1
52 1 8 CYS H 1 10 LYS H . . 4.800 4.945 4.514 5.155 0.355 16 0 "[ . 1 . 2 . 3]" 1
53 1 8 CYS H 1 11 CYS H . . 5.000 5.058 4.601 5.325 0.325 18 0 "[ . 1 . 2 . 3]" 1
54 1 8 CYS HA 1 9 TRP H . . 3.300 3.086 2.952 3.270 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 8 CYS HA 1 11 CYS H . . 5.000 3.060 2.750 3.301 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 8 CYS HA 1 12 GLY H . . 4.200 3.964 3.778 4.151 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 8 CYS HA 1 13 LYS H . . 4.500 4.367 4.301 4.478 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 8 CYS QB 1 9 TRP H . . 4.400 3.849 3.686 3.921 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 8 CYS QB 1 10 LYS H . . 5.500 4.785 4.348 5.277 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 8 CYS QB 1 11 CYS H . . 5.200 4.043 3.691 4.286 . 0 0 "[ . 1 . 2 . 3]" 1
61 1 8 CYS QB 1 12 GLY H . . 3.000 3.060 2.879 3.373 0.373 25 0 "[ . 1 . 2 . 3]" 1
62 1 8 CYS QB 1 16 HIS HD2 . . 4.500 4.056 3.825 4.365 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 9 TRP H 1 9 TRP HA . . 2.900 2.820 2.742 2.874 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 9 TRP H 1 9 TRP HB2 . . 2.600 2.250 2.057 2.669 0.069 16 0 "[ . 1 . 2 . 3]" 1
65 1 9 TRP H 1 9 TRP HB3 . . 2.700 2.843 2.202 3.303 0.603 19 4 "[ *. 1 *. - +2 . 3]" 1
66 1 9 TRP H 1 10 LYS H . . 3.300 2.899 2.763 3.103 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 9 TRP H 1 11 CYS H . . 4.500 4.121 3.894 4.316 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 9 TRP H 1 11 CYS HB3 . . 5.000 4.662 4.443 5.499 0.499 25 0 "[ . 1 . 2 . 3]" 1
69 1 9 TRP H 1 12 GLY H . . 5.000 4.900 4.825 4.988 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 9 TRP H 1 13 LYS H . . 4.500 4.673 4.516 4.870 0.370 7 0 "[ . 1 . 2 . 3]" 1
71 1 9 TRP HA 1 9 TRP HB2 . . 2.900 2.612 2.307 2.882 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 9 TRP HA 1 9 TRP HB3 . . 3.100 2.994 2.873 3.035 . 0 0 "[ . 1 . 2 . 3]" 1
73 1 9 TRP HA 1 10 LYS H . . 3.600 3.466 3.255 3.568 . 0 0 "[ . 1 . 2 . 3]" 1
74 1 9 TRP HA 1 12 GLY H . . 4.800 4.046 3.744 4.591 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 9 TRP HA 1 13 LYS H . . 4.500 3.313 3.043 3.876 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 9 TRP HA 1 14 THR H . . 5.000 4.138 3.562 4.894 . 0 0 "[ . 1 . 2 . 3]" 1
77 1 9 TRP HB2 1 9 TRP HE3 . . 3.500 2.830 2.471 3.989 0.489 9 0 "[ . 1 . 2 . 3]" 1
78 1 9 TRP HB2 1 9 TRP HZ3 . . 5.500 5.228 4.925 6.274 0.774 9 1 "[ . +1 . 2 . 3]" 1
79 1 9 TRP HB2 1 10 LYS H . . 4.500 3.968 3.449 4.375 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 9 TRP HB3 1 10 LYS H . . 4.500 3.168 2.541 3.764 . 0 0 "[ . 1 . 2 . 3]" 1
81 1 10 LYS H 1 10 LYS HA . . 3.000 2.974 2.895 3.007 0.007 30 0 "[ . 1 . 2 . 3]" 1
82 1 10 LYS H 1 10 LYS HB2 . . 3.000 2.829 2.471 3.104 0.104 7 0 "[ . 1 . 2 . 3]" 1
83 1 10 LYS H 1 10 LYS HB3 . . 3.000 2.587 2.298 2.930 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 10 LYS H 1 11 CYS H . . 3.300 2.141 1.774 2.617 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 10 LYS H 1 11 CYS HB3 . . 3.700 3.974 3.291 4.672 0.972 23 10 "[ .* 1* *-* * +** * 3]" 1
86 1 10 LYS H 1 12 GLY H . . 4.500 3.885 3.324 4.548 0.048 23 0 "[ . 1 . 2 . 3]" 1
87 1 10 LYS H 1 13 LYS H . . 5.000 4.713 4.210 5.314 0.314 23 0 "[ . 1 . 2 . 3]" 1
88 1 10 LYS HA 1 11 CYS H . . 3.600 3.496 3.421 3.561 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 10 LYS HA 1 12 GLY H . . 5.000 4.314 3.791 4.871 . 0 0 "[ . 1 . 2 . 3]" 1
90 1 10 LYS HB2 1 11 CYS H . . 4.100 4.010 3.761 4.184 0.084 5 0 "[ . 1 . 2 . 3]" 1
91 1 10 LYS HB3 1 11 CYS H . . 3.000 2.903 2.417 3.244 0.244 27 0 "[ . 1 . 2 . 3]" 1
92 1 10 LYS QG 1 11 CYS H . . 4.500 4.019 3.588 4.420 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 11 CYS H 1 11 CYS HA . . 3.000 2.837 2.788 2.919 . 0 0 "[ . 1 . 2 . 3]" 1
94 1 11 CYS H 1 11 CYS HB2 . . 2.800 2.473 2.166 3.500 0.700 25 1 "[ . 1 . 2 + 3]" 1
95 1 11 CYS H 1 11 CYS HB3 . . 2.500 2.293 1.997 2.424 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 11 CYS H 1 12 GLY H . . 3.000 2.757 2.501 2.935 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 11 CYS H 1 13 LYS H . . 4.800 4.239 3.831 4.505 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 11 CYS HA 1 11 CYS HB2 . . 2.800 2.435 2.246 2.558 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 11 CYS HA 1 11 CYS HB3 . . 3.000 3.023 2.641 3.047 0.047 4 0 "[ . 1 . 2 . 3]" 1
100 1 11 CYS HA 1 12 GLY H . . 3.600 3.573 3.520 3.611 0.011 9 0 "[ . 1 . 2 . 3]" 1
101 1 11 CYS HB2 1 12 GLY H . . 4.000 3.876 3.696 4.242 0.242 25 0 "[ . 1 . 2 . 3]" 1
102 1 11 CYS HB3 1 12 GLY H . . 3.000 2.551 2.313 3.853 0.853 25 1 "[ . 1 . 2 + 3]" 1
103 1 11 CYS HB3 1 16 HIS HD2 . . 5.000 4.128 3.713 5.279 0.279 25 0 "[ . 1 . 2 . 3]" 1
104 1 12 GLY H 1 12 GLY HA2 . . 3.000 2.983 2.937 3.009 0.009 26 0 "[ . 1 . 2 . 3]" 1
105 1 12 GLY H 1 12 GLY HA3 . . 3.000 2.642 2.527 2.740 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 12 GLY H 1 13 LYS H . . 3.300 1.930 1.814 2.061 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 12 GLY H 1 13 LYS HA . . 4.800 4.476 4.366 4.620 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 12 GLY H 1 14 THR H . . 5.000 4.326 4.128 4.552 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 12 GLY HA2 1 13 LYS H . . 3.600 3.533 3.462 3.592 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 12 GLY HA2 1 14 THR H . . 5.000 4.414 4.205 4.542 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 12 GLY HA2 1 16 HIS H . . 4.000 3.659 3.545 3.764 . 0 0 "[ . 1 . 2 . 3]" 1
112 1 12 GLY HA3 1 13 LYS H . . 3.300 3.166 3.046 3.286 . 0 0 "[ . 1 . 2 . 3]" 1
113 1 12 GLY HA3 1 14 THR H . . 4.000 3.478 3.307 3.651 . 0 0 "[ . 1 . 2 . 3]" 1
114 1 13 LYS H 1 13 LYS HA . . 3.000 2.777 2.730 2.853 . 0 0 "[ . 1 . 2 . 3]" 1
115 1 13 LYS H 1 13 LYS HB2 . . 2.700 2.312 2.229 2.421 . 0 0 "[ . 1 . 2 . 3]" 1
116 1 13 LYS H 1 13 LYS HB3 . . 3.000 2.650 2.495 2.885 . 0 0 "[ . 1 . 2 . 3]" 1
117 1 13 LYS H 1 14 THR H . . 3.500 2.997 2.917 3.056 . 0 0 "[ . 1 . 2 . 3]" 1
118 1 13 LYS H 1 14 THR MG . . 5.000 4.382 4.242 4.450 . 0 0 "[ . 1 . 2 . 3]" 1
119 1 13 LYS H 1 16 HIS QB . . 5.200 4.698 4.327 4.903 . 0 0 "[ . 1 . 2 . 3]" 1
120 1 13 LYS HA 1 14 THR H . . 3.500 3.437 3.217 3.502 0.002 2 0 "[ . 1 . 2 . 3]" 1
121 1 13 LYS HA 1 15 GLY H . . 4.500 3.521 3.033 3.856 . 0 0 "[ . 1 . 2 . 3]" 1
122 1 13 LYS HB2 1 14 THR H . . 4.000 4.163 3.892 4.330 0.330 12 0 "[ . 1 . 2 . 3]" 1
123 1 13 LYS HB2 1 16 HIS HE1 . . 4.500 3.643 2.930 4.381 . 0 0 "[ . 1 . 2 . 3]" 1
124 1 13 LYS HB3 1 14 THR H . . 3.500 3.195 2.800 3.780 0.280 12 0 "[ . 1 . 2 . 3]" 1
125 1 13 LYS HB3 1 16 HIS HE1 . . 5.500 5.185 4.543 5.733 0.233 23 0 "[ . 1 . 2 . 3]" 1
126 1 13 LYS QG 1 14 THR H . . 5.000 4.321 3.969 4.578 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 13 LYS QG 1 16 HIS HE1 . . 5.500 3.768 2.375 5.233 . 0 0 "[ . 1 . 2 . 3]" 1
128 1 14 THR H 1 14 THR HA . . 3.000 2.851 2.825 2.911 . 0 0 "[ . 1 . 2 . 3]" 1
129 1 14 THR H 1 14 THR HB . . 3.700 3.462 2.379 3.591 . 0 0 "[ . 1 . 2 . 3]" 1
130 1 14 THR H 1 15 GLY H . . 3.000 2.806 2.499 2.927 . 0 0 "[ . 1 . 2 . 3]" 1
131 1 14 THR HA 1 15 GLY H . . 3.500 3.515 3.494 3.531 0.031 5 0 "[ . 1 . 2 . 3]" 1
132 1 14 THR HB 1 15 GLY H . . 5.000 4.019 3.889 4.260 . 0 0 "[ . 1 . 2 . 3]" 1
133 1 14 THR MG 1 15 GLY H . . 5.200 4.065 2.708 4.246 . 0 0 "[ . 1 . 2 . 3]" 1
134 1 15 GLY H 1 15 GLY HA2 . . 2.800 2.804 2.711 2.845 0.045 2 0 "[ . 1 . 2 . 3]" 1
135 1 15 GLY H 1 15 GLY HA3 . . 2.900 2.895 2.867 2.950 0.050 20 0 "[ . 1 . 2 . 3]" 1
136 1 15 GLY H 1 16 HIS H . . 3.300 1.849 1.835 1.858 . 0 0 "[ . 1 . 2 . 3]" 1
137 1 15 GLY HA2 1 16 HIS H . . 3.500 3.358 3.246 3.416 . 0 0 "[ . 1 . 2 . 3]" 1
138 1 15 GLY HA3 1 16 HIS H . . 3.600 3.419 3.355 3.507 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 16 HIS H 1 16 HIS QB . . 2.600 2.366 2.275 2.402 . 0 0 "[ . 1 . 2 . 3]" 1
140 1 16 HIS H 1 17 VAL H . . 4.800 4.606 4.558 4.648 . 0 0 "[ . 1 . 2 . 3]" 1
141 1 16 HIS HA 1 17 VAL H . . 2.700 2.457 2.243 2.535 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 16 HIS QB 1 17 VAL H . . 2.600 2.269 2.120 2.488 . 0 0 "[ . 1 . 2 . 3]" 1
143 1 16 HIS QB 1 20 LYS H . . 5.000 4.671 4.115 5.024 0.024 19 0 "[ . 1 . 2 . 3]" 1
144 1 16 HIS QB 1 21 CYS H . . 4.000 3.776 3.352 4.361 0.361 3 0 "[ . 1 . 2 . 3]" 1
145 1 16 HIS HD2 1 20 LYS QB . . 5.500 4.494 3.501 5.345 . 0 0 "[ . 1 . 2 . 3]" 1
146 1 16 HIS HD2 1 21 CYS HA . . 3.000 2.570 2.222 3.027 0.027 7 0 "[ . 1 . 2 . 3]" 1
147 1 16 HIS HD2 1 21 CYS QB . . 4.500 3.586 3.168 4.444 . 0 0 "[ . 1 . 2 . 3]" 1
148 1 16 HIS HE1 1 21 CYS HA . . 5.500 5.220 4.658 5.650 0.150 7 0 "[ . 1 . 2 . 3]" 1
149 1 16 HIS HE1 1 21 CYS QB . . 4.500 3.982 3.262 4.895 0.395 29 0 "[ . 1 . 2 . 3]" 1
150 1 17 VAL H 1 17 VAL HB . . 3.000 2.811 2.603 3.832 0.832 2 1 "[ + . 1 . 2 . 3]" 1
151 1 17 VAL HA 1 18 MET H . . 3.700 2.347 2.228 2.601 . 0 0 "[ . 1 . 2 . 3]" 1
152 1 17 VAL HB 1 18 MET H . . 3.900 3.809 2.383 4.061 0.161 12 0 "[ . 1 . 2 . 3]" 1
153 1 17 VAL HB 1 19 ALA H . . 4.500 3.320 2.802 4.616 0.116 28 0 "[ . 1 . 2 . 3]" 1
154 1 17 VAL HB 1 20 LYS H . . 4.500 3.834 3.044 5.346 0.846 14 2 "[ . 1 +. 2 . - 3]" 1
155 1 17 VAL QG 1 18 MET H . . 4.000 2.255 1.939 3.194 . 0 0 "[ . 1 . 2 . 3]" 1
156 1 17 VAL QG 1 19 ALA H . . 3.000 2.042 1.794 2.357 . 0 0 "[ . 1 . 2 . 3]" 1
157 1 17 VAL QG 1 20 LYS H . . 5.000 3.672 2.285 4.008 . 0 0 "[ . 1 . 2 . 3]" 1
158 1 18 MET H 1 18 MET HA . . 2.800 2.809 2.757 2.855 0.055 12 0 "[ . 1 . 2 . 3]" 1
159 1 18 MET H 1 18 MET QB . . 3.000 2.468 2.375 2.596 . 0 0 "[ . 1 . 2 . 3]" 1
160 1 18 MET H 1 18 MET QG . . 3.500 2.423 2.022 3.313 . 0 0 "[ . 1 . 2 . 3]" 1
161 1 18 MET H 1 19 ALA H . . 3.000 2.923 2.841 3.071 0.071 25 0 "[ . 1 . 2 . 3]" 1
162 1 18 MET HA 1 19 ALA H . . 3.600 3.471 3.388 3.546 . 0 0 "[ . 1 . 2 . 3]" 1
163 1 18 MET HA 1 20 LYS H . . 4.500 3.705 3.330 4.296 . 0 0 "[ . 1 . 2 . 3]" 1
164 1 18 MET QB 1 19 ALA H . . 4.000 3.331 2.817 3.806 . 0 0 "[ . 1 . 2 . 3]" 1
165 1 18 MET QG 1 19 ALA H . . 5.000 3.892 2.498 4.679 . 0 0 "[ . 1 . 2 . 3]" 1
166 1 19 ALA H 1 19 ALA MB . . 3.000 2.201 2.168 2.276 . 0 0 "[ . 1 . 2 . 3]" 1
167 1 19 ALA H 1 20 LYS H . . 2.800 2.679 2.425 2.851 0.051 19 0 "[ . 1 . 2 . 3]" 1
168 1 19 ALA HA 1 20 LYS H . . 3.500 3.461 3.186 3.606 0.106 18 0 "[ . 1 . 2 . 3]" 1
169 1 19 ALA HA 1 21 CYS H . . 5.200 5.030 4.408 5.390 0.190 24 0 "[ . 1 . 2 . 3]" 1
170 1 19 ALA MB 1 20 LYS H . . 4.500 3.028 2.552 3.530 . 0 0 "[ . 1 . 2 . 3]" 1
171 1 20 LYS H 1 20 LYS HB2 . . 3.000 2.877 2.393 3.228 0.228 14 0 "[ . 1 . 2 . 3]" 1
172 1 20 LYS H 1 20 LYS HB3 . . 2.600 2.612 2.334 2.932 0.332 2 0 "[ . 1 . 2 . 3]" 1
173 1 20 LYS H 1 21 CYS H . . 3.000 2.162 1.901 2.581 . 0 0 "[ . 1 . 2 . 3]" 1
174 1 20 LYS HA 1 21 CYS H . . 3.600 3.529 3.484 3.582 . 0 0 "[ . 1 . 2 . 3]" 1
175 1 20 LYS QB 1 21 CYS H . . 4.400 2.555 1.997 2.914 . 0 0 "[ . 1 . 2 . 3]" 1
176 1 20 LYS HB2 1 21 CYS H . . 4.000 3.834 3.511 4.146 0.146 5 0 "[ . 1 . 2 . 3]" 1
177 1 20 LYS HB3 1 21 CYS H . . 3.000 2.598 2.008 2.977 . 0 0 "[ . 1 . 2 . 3]" 1
178 1 21 CYS H 1 21 CYS HA . . 3.000 2.587 2.349 2.798 . 0 0 "[ . 1 . 2 . 3]" 1
179 1 21 CYS H 1 21 CYS QB . . 2.700 2.167 2.069 2.357 . 0 0 "[ . 1 . 2 . 3]" 1
180 1 21 CYS H 1 22 PRO QD . . 3.500 3.046 2.546 3.753 0.253 25 0 "[ . 1 . 2 . 3]" 1
181 1 21 CYS HA 1 21 CYS QB . . 2.500 2.339 2.277 2.436 . 0 0 "[ . 1 . 2 . 3]" 1
182 1 21 CYS HA 1 22 PRO QD . . 4.000 2.935 2.101 3.662 . 0 0 "[ . 1 . 2 . 3]" 1
183 1 22 PRO HA 1 22 PRO HB3 . . 2.600 2.353 2.300 2.390 . 0 0 "[ . 1 . 2 . 3]" 1
184 1 22 PRO HA 1 22 PRO QD . . 3.900 3.279 3.165 3.380 . 0 0 "[ . 1 . 2 . 3]" 1
185 1 22 PRO HA 1 23 GLU H . . 4.000 3.567 3.519 3.628 . 0 0 "[ . 1 . 2 . 3]" 1
186 1 22 PRO HB2 1 23 GLU H . . 3.000 2.960 2.678 3.481 0.481 19 0 "[ . 1 . 2 . 3]" 1
187 1 22 PRO HB3 1 23 GLU H . . 4.500 4.192 4.007 4.372 . 0 0 "[ . 1 . 2 . 3]" 1
188 1 22 PRO QD 1 23 GLU H . . 3.500 3.055 2.578 3.350 . 0 0 "[ . 1 . 2 . 3]" 1
189 1 23 GLU H 1 23 GLU HA . . 3.000 2.827 2.221 2.982 . 0 0 "[ . 1 . 2 . 3]" 1
190 1 23 GLU H 1 23 GLU HB2 . . 2.600 2.486 2.128 2.881 0.281 10 0 "[ . 1 . 2 . 3]" 1
191 1 23 GLU H 1 23 GLU HB3 . . 3.600 2.843 2.251 3.801 0.201 19 0 "[ . 1 . 2 . 3]" 1
192 1 23 GLU H 1 23 GLU HG2 . . 4.500 4.170 2.450 4.750 0.250 27 0 "[ . 1 . 2 . 3]" 1
193 1 23 GLU H 1 23 GLU HG3 . . 5.000 4.147 2.031 4.677 . 0 0 "[ . 1 . 2 . 3]" 1
194 1 23 GLU H 1 24 ARG H . . 2.800 2.753 2.284 3.144 0.344 19 0 "[ . 1 . 2 . 3]" 1
195 1 23 GLU HA 1 24 ARG H . . 3.500 3.478 3.213 3.607 0.107 11 0 "[ . 1 . 2 . 3]" 1
196 1 23 GLU HA 1 25 GLN H . . 4.500 4.075 3.213 4.847 0.347 12 0 "[ . 1 . 2 . 3]" 1
197 1 23 GLU HB2 1 24 ARG H . . 4.100 3.900 2.852 4.357 0.257 27 0 "[ . 1 . 2 . 3]" 1
198 1 23 GLU HB3 1 24 ARG H . . 3.900 3.298 2.321 4.051 0.151 14 0 "[ . 1 . 2 . 3]" 1
199 1 24 ARG H 1 24 ARG HA . . 3.000 2.916 2.825 3.011 0.011 2 0 "[ . 1 . 2 . 3]" 1
200 1 24 ARG H 1 24 ARG QB . . 3.500 2.380 2.117 2.635 . 0 0 "[ . 1 . 2 . 3]" 1
201 1 24 ARG H 1 24 ARG QG . . 4.500 2.971 2.128 4.103 . 0 0 "[ . 1 . 2 . 3]" 1
202 1 24 ARG H 1 25 GLN H . . 2.800 2.659 2.044 3.465 0.665 7 1 "[ . + 1 . 2 . 3]" 1
203 1 24 ARG HA 1 25 GLN H . . 3.600 3.359 2.427 3.569 . 0 0 "[ . 1 . 2 . 3]" 1
204 1 24 ARG QG 1 25 GLN H . . 5.000 4.245 2.605 4.798 . 0 0 "[ . 1 . 2 . 3]" 1
205 1 25 GLN H 1 25 GLN HA . . 3.000 2.912 2.785 3.005 0.005 22 0 "[ . 1 . 2 . 3]" 1
206 1 25 GLN H 1 25 GLN HB2 . . 2.600 2.509 2.120 2.767 0.167 20 0 "[ . 1 . 2 . 3]" 1
207 1 25 GLN H 1 25 GLN HB3 . . 3.800 3.664 3.448 3.860 0.060 20 0 "[ . 1 . 2 . 3]" 1
208 1 25 GLN H 1 25 GLN QG . . 4.000 2.787 2.119 3.533 . 0 0 "[ . 1 . 2 . 3]" 1
209 1 25 GLN HA 1 25 GLN HB2 . . 3.000 3.040 3.000 3.060 0.060 26 0 "[ . 1 . 2 . 3]" 1
210 1 25 GLN HA 1 25 GLN HB3 . . 3.000 2.534 2.370 2.735 . 0 0 "[ . 1 . 2 . 3]" 1
211 1 25 GLN HA 1 26 ALA H . . 3.500 3.372 2.239 3.604 0.104 20 0 "[ . 1 . 2 . 3]" 1
212 1 25 GLN HB2 1 26 ALA H . . 3.500 3.236 2.192 4.089 0.589 12 1 "[ . 1 + . 2 . 3]" 1
213 1 25 GLN HB3 1 26 ALA H . . 4.500 3.793 2.454 4.437 . 0 0 "[ . 1 . 2 . 3]" 1
214 1 26 ALA H 1 26 ALA HA . . 3.000 2.801 2.196 2.993 . 0 0 "[ . 1 . 2 . 3]" 1
215 1 26 ALA H 1 26 ALA MB . . 3.500 2.329 2.164 2.842 . 0 0 "[ . 1 . 2 . 3]" 1
216 1 26 ALA HA 1 27 GLY H . . 3.500 3.101 2.204 3.572 0.072 6 0 "[ . 1 . 2 . 3]" 1
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