NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
389263 |
1nj3   |
5669 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1nj3
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 309
_Distance_constraint_stats_list.Viol_count 1141
_Distance_constraint_stats_list.Viol_total 1090.340
_Distance_constraint_stats_list.Viol_max 0.149
_Distance_constraint_stats_list.Viol_rms 0.0254
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0088
_Distance_constraint_stats_list.Viol_average_violations_only 0.0478
_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 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 MET 2.133 0.066 13 0 "[ . 1 . 2]"
1 7 TRP 7.272 0.093 7 0 "[ . 1 . 2]"
1 8 ALA 1.781 0.075 12 0 "[ . 1 . 2]"
1 9 CYS 2.529 0.056 1 0 "[ . 1 . 2]"
1 10 GLN 1.096 0.056 1 0 "[ . 1 . 2]"
1 11 HIS 1.707 0.092 3 0 "[ . 1 . 2]"
1 12 CYS 4.998 0.149 2 0 "[ . 1 . 2]"
1 13 THR 3.268 0.137 3 0 "[ . 1 . 2]"
1 14 PHE 3.528 0.070 18 0 "[ . 1 . 2]"
1 15 MET 5.650 0.125 2 0 "[ . 1 . 2]"
1 16 ASN 3.097 0.125 2 0 "[ . 1 . 2]"
1 17 GLN 2.973 0.149 18 0 "[ . 1 . 2]"
1 18 PRO 0.076 0.010 5 0 "[ . 1 . 2]"
1 19 GLY 0.542 0.036 13 0 "[ . 1 . 2]"
1 20 THR 2.439 0.072 17 0 "[ . 1 . 2]"
1 21 GLY 1.632 0.093 7 0 "[ . 1 . 2]"
1 22 HIS 1.347 0.042 18 0 "[ . 1 . 2]"
1 23 CYS 8.381 0.095 7 0 "[ . 1 . 2]"
1 24 GLU 0.099 0.007 16 0 "[ . 1 . 2]"
1 25 MET 1.407 0.089 3 0 "[ . 1 . 2]"
1 26 CYS 7.588 0.145 11 0 "[ . 1 . 2]"
1 27 SER 2.948 0.129 1 0 "[ . 1 . 2]"
1 28 LEU 10.461 0.140 14 0 "[ . 1 . 2]"
1 29 PRO 3.805 0.140 14 0 "[ . 1 . 2]"
1 30 ARG 5.830 0.105 7 0 "[ . 1 . 2]"
1 31 THR 4.538 0.105 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 3 THR MG 1 17 GLN HA 3.200 . 4.600 3.630 3.251 3.931 . 0 0 "[ . 1 . 2]" 1
2 1 5 ALA H 1 18 PRO QD 4.300 . 6.800 3.898 2.977 5.233 . 0 0 "[ . 1 . 2]" 1
3 1 5 ALA HA 1 6 MET H 2.300 . 2.800 2.155 2.140 2.206 . 0 0 "[ . 1 . 2]" 1
4 1 5 ALA MB 1 7 TRP H 4.400 . 7.000 5.735 5.636 5.781 . 0 0 "[ . 1 . 2]" 1
5 1 6 MET H 1 6 MET HB3 2.500 . 3.500 3.545 3.531 3.566 0.066 13 0 "[ . 1 . 2]" 1
6 1 6 MET H 1 6 MET HB2 2.800 . 3.800 2.312 2.260 2.411 . 0 0 "[ . 1 . 2]" 1
7 1 6 MET H 1 6 MET HG3 3.200 . 4.600 2.997 2.755 3.294 . 0 0 "[ . 1 . 2]" 1
8 1 6 MET H 1 6 MET HG2 3.200 . 4.600 4.079 3.956 4.172 . 0 0 "[ . 1 . 2]" 1
9 1 6 MET H 1 6 MET QG 2.900 . 4.000 2.922 2.712 3.175 . 0 0 "[ . 1 . 2]" 1
10 1 6 MET H 1 7 TRP H 3.200 . 4.600 4.548 4.531 4.573 . 0 0 "[ . 1 . 2]" 1
11 1 6 MET H 1 18 PRO HD3 3.900 . 6.000 3.981 3.772 4.080 . 0 0 "[ . 1 . 2]" 1
12 1 6 MET H 1 18 PRO HD2 3.900 . 6.000 5.749 5.521 5.854 . 0 0 "[ . 1 . 2]" 1
13 1 6 MET HA 1 6 MET HB2 2.400 . 3.000 3.008 3.001 3.016 0.016 10 0 "[ . 1 . 2]" 1
14 1 6 MET HA 1 6 MET QG 2.900 . 4.000 2.274 2.190 2.349 . 0 0 "[ . 1 . 2]" 1
15 1 6 MET HA 1 7 TRP H 2.200 . 2.600 2.563 2.487 2.596 . 0 0 "[ . 1 . 2]" 1
16 1 6 MET HA 1 18 PRO HD3 3.100 . 4.400 2.926 2.706 3.003 . 0 0 "[ . 1 . 2]" 1
17 1 6 MET HA 1 18 PRO HD2 3.100 . 4.400 4.361 4.163 4.410 0.010 5 0 "[ . 1 . 2]" 1
18 1 6 MET HA 1 18 PRO QD 3.000 . 4.200 2.884 2.673 2.956 . 0 0 "[ . 1 . 2]" 1
19 1 6 MET HB3 1 7 TRP H 2.900 . 4.000 2.098 2.029 2.235 . 0 0 "[ . 1 . 2]" 1
20 1 6 MET HB3 1 17 GLN HE21 3.900 . 6.000 4.854 4.302 5.823 . 0 0 "[ . 1 . 2]" 1
21 1 6 MET HB3 1 17 GLN HE22 3.900 . 6.000 5.760 5.415 6.003 0.003 7 0 "[ . 1 . 2]" 1
22 1 6 MET HB2 1 7 TRP H 2.600 . 3.400 3.450 3.439 3.458 0.058 13 0 "[ . 1 . 2]" 1
23 1 6 MET HG3 1 7 TRP H 3.900 . 6.000 4.114 3.869 4.307 . 0 0 "[ . 1 . 2]" 1
24 1 6 MET HG3 1 18 PRO HD3 4.600 . 7.400 2.148 1.985 2.700 . 0 0 "[ . 1 . 2]" 1
25 1 6 MET HG3 1 18 PRO HD2 4.600 . 7.400 3.550 3.383 3.763 . 0 0 "[ . 1 . 2]" 1
26 1 6 MET HG2 1 7 TRP H 3.900 . 6.000 3.880 3.645 4.215 . 0 0 "[ . 1 . 2]" 1
27 1 6 MET HG2 1 18 PRO HD3 4.600 . 7.400 3.619 3.180 4.419 . 0 0 "[ . 1 . 2]" 1
28 1 6 MET HG2 1 18 PRO HD2 4.600 . 7.400 4.612 4.187 5.251 . 0 0 "[ . 1 . 2]" 1
29 1 6 MET QG 1 7 TRP HE1 4.300 . 6.800 5.836 5.662 6.098 . 0 0 "[ . 1 . 2]" 1
30 1 6 MET QG 1 17 GLN HA 3.600 . 5.400 1.928 1.836 2.120 . 0 0 "[ . 1 . 2]" 1
31 1 6 MET QG 1 18 PRO QD 3.900 . 6.000 2.110 1.961 2.617 . 0 0 "[ . 1 . 2]" 1
32 1 7 TRP H 1 7 TRP HB2 2.900 . 4.000 3.869 3.844 3.886 . 0 0 "[ . 1 . 2]" 1
33 1 7 TRP H 1 7 TRP HD1 3.100 . 4.400 2.861 2.796 2.899 . 0 0 "[ . 1 . 2]" 1
34 1 7 TRP H 1 7 TRP HE1 3.900 . 6.000 4.508 4.470 4.552 . 0 0 "[ . 1 . 2]" 1
35 1 7 TRP H 1 8 ALA H 3.500 . 5.200 4.420 4.416 4.432 . 0 0 "[ . 1 . 2]" 1
36 1 7 TRP H 1 16 ASN H 2.800 . 3.800 2.542 2.277 2.644 . 0 0 "[ . 1 . 2]" 1
37 1 7 TRP H 1 16 ASN HB3 3.600 . 5.400 3.342 3.188 3.458 . 0 0 "[ . 1 . 2]" 1
38 1 7 TRP H 1 18 PRO QD 4.300 . 6.800 5.012 4.903 5.096 . 0 0 "[ . 1 . 2]" 1
39 1 7 TRP HA 1 7 TRP HB3 2.300 . 2.800 2.388 2.380 2.396 . 0 0 "[ . 1 . 2]" 1
40 1 7 TRP HA 1 7 TRP HB2 2.300 . 2.800 2.490 2.479 2.503 . 0 0 "[ . 1 . 2]" 1
41 1 7 TRP HA 1 8 ALA H 2.200 . 2.600 2.338 2.317 2.355 . 0 0 "[ . 1 . 2]" 1
42 1 7 TRP HB3 1 8 ALA H 2.700 . 3.600 3.665 3.654 3.675 0.075 12 0 "[ . 1 . 2]" 1
43 1 7 TRP HB2 1 8 ALA H 3.000 . 4.200 2.417 2.393 2.457 . 0 0 "[ . 1 . 2]" 1
44 1 7 TRP HD1 1 18 PRO HA 2.500 . 3.200 2.775 2.565 2.845 . 0 0 "[ . 1 . 2]" 1
45 1 7 TRP HE3 1 8 ALA HA 2.900 . 4.000 3.961 3.910 4.003 0.003 10 0 "[ . 1 . 2]" 1
46 1 7 TRP HE3 1 9 CYS HB2 3.800 . 5.800 3.924 3.782 4.021 . 0 0 "[ . 1 . 2]" 1
47 1 7 TRP HE3 1 30 ARG HA 3.300 . 4.800 4.660 4.551 4.801 0.001 13 0 "[ . 1 . 2]" 1
48 1 7 TRP HE1 1 16 ASN HB3 3.400 . 5.000 2.619 2.566 2.656 . 0 0 "[ . 1 . 2]" 1
49 1 7 TRP HE1 1 16 ASN HB2 3.000 . 4.200 4.220 4.211 4.228 0.028 1 0 "[ . 1 . 2]" 1
50 1 7 TRP HE1 1 17 GLN H 3.900 . 6.000 4.409 4.337 4.500 . 0 0 "[ . 1 . 2]" 1
51 1 7 TRP HE1 1 18 PRO HA 3.200 . 4.600 4.116 3.941 4.227 . 0 0 "[ . 1 . 2]" 1
52 1 7 TRP HE1 1 18 PRO QD 4.300 . 6.800 5.654 5.502 5.771 . 0 0 "[ . 1 . 2]" 1
53 1 7 TRP HE1 1 20 THR H 3.200 . 4.600 3.528 3.508 3.575 . 0 0 "[ . 1 . 2]" 1
54 1 7 TRP HE1 1 20 THR MG 3.800 . 5.800 4.979 4.955 4.997 . 0 0 "[ . 1 . 2]" 1
55 1 7 TRP HE1 1 30 ARG HB3 3.900 . 6.000 6.032 6.018 6.045 0.045 14 0 "[ . 1 . 2]" 1
56 1 7 TRP HE1 1 30 ARG HB2 3.900 . 6.000 4.924 4.822 5.077 . 0 0 "[ . 1 . 2]" 1
57 1 7 TRP HE1 1 30 ARG HD3 3.900 . 6.000 3.593 2.831 5.213 . 0 0 "[ . 1 . 2]" 1
58 1 7 TRP HE1 1 30 ARG HD2 3.900 . 6.000 3.837 2.707 5.662 . 0 0 "[ . 1 . 2]" 1
59 1 7 TRP HE1 1 30 ARG QD 3.800 . 5.800 3.127 2.661 4.716 . 0 0 "[ . 1 . 2]" 1
60 1 7 TRP HZ3 1 16 ASN HB2 3.800 . 5.800 4.696 4.605 4.851 . 0 0 "[ . 1 . 2]" 1
61 1 7 TRP HZ2 1 16 ASN HB2 3.700 . 5.600 3.890 3.835 3.960 . 0 0 "[ . 1 . 2]" 1
62 1 7 TRP HZ2 1 20 THR MG 4.100 . 6.400 5.164 5.037 5.241 . 0 0 "[ . 1 . 2]" 1
63 1 7 TRP HH2 1 22 HIS H 3.900 . 6.000 5.465 5.443 5.479 . 0 0 "[ . 1 . 2]" 1
64 1 7 TRP HH2 1 22 HIS HA 3.000 . 4.200 4.234 4.227 4.242 0.042 18 0 "[ . 1 . 2]" 1
65 1 7 TRP HH2 1 23 CYS H 3.400 . 5.000 4.960 4.939 4.978 . 0 0 "[ . 1 . 2]" 1
66 1 7 TRP HH2 1 23 CYS HA 3.000 . 4.200 3.744 3.697 3.786 . 0 0 "[ . 1 . 2]" 1
67 1 7 TRP HH2 1 23 CYS HB3 3.000 . 4.200 4.282 4.272 4.290 0.090 2 0 "[ . 1 . 2]" 1
68 1 7 TRP HH2 1 23 CYS HB2 3.700 . 5.600 2.855 2.839 2.896 . 0 0 "[ . 1 . 2]" 1
69 1 7 TRP HH2 1 28 LEU QD 5.100 . 8.400 6.119 6.022 6.186 . 0 0 "[ . 1 . 2]" 1
70 1 7 TRP HH2 1 30 ARG HA 3.700 . 5.600 3.367 3.185 3.537 . 0 0 "[ . 1 . 2]" 1
71 1 8 ALA HA 1 9 CYS H 2.100 . 2.400 2.142 2.138 2.145 . 0 0 "[ . 1 . 2]" 1
72 1 8 ALA HA 1 15 MET HA 2.200 . 2.600 2.624 2.614 2.631 0.031 13 0 "[ . 1 . 2]" 1
73 1 9 CYS H 1 9 CYS HA 2.300 . 2.800 2.817 2.814 2.821 0.021 11 0 "[ . 1 . 2]" 1
74 1 9 CYS H 1 9 CYS HB3 2.300 . 2.800 2.673 2.632 2.697 . 0 0 "[ . 1 . 2]" 1
75 1 9 CYS H 1 9 CYS HB2 2.400 . 3.000 2.380 2.358 2.406 . 0 0 "[ . 1 . 2]" 1
76 1 9 CYS H 1 10 GLN H 3.500 . 5.200 4.616 4.613 4.618 . 0 0 "[ . 1 . 2]" 1
77 1 9 CYS H 1 10 GLN HA 3.600 . 5.400 5.453 5.449 5.456 0.056 1 0 "[ . 1 . 2]" 1
78 1 9 CYS H 1 13 THR H 3.200 . 4.600 4.522 4.467 4.594 . 0 0 "[ . 1 . 2]" 1
79 1 9 CYS H 1 13 THR HA 3.000 . 4.200 4.226 4.214 4.231 0.031 16 0 "[ . 1 . 2]" 1
80 1 9 CYS H 1 14 PHE HB2 3.900 . 6.000 5.976 5.898 6.003 0.003 20 0 "[ . 1 . 2]" 1
81 1 9 CYS H 1 15 MET H 3.500 . 5.200 5.223 5.210 5.236 0.036 11 0 "[ . 1 . 2]" 1
82 1 9 CYS H 1 16 ASN HB3 3.900 . 6.000 5.313 5.206 5.457 . 0 0 "[ . 1 . 2]" 1
83 1 9 CYS H 1 16 ASN QD 4.300 . 6.800 5.428 5.378 5.461 . 0 0 "[ . 1 . 2]" 1
84 1 9 CYS HA 1 9 CYS HB2 2.400 . 3.000 2.541 2.526 2.554 . 0 0 "[ . 1 . 2]" 1
85 1 9 CYS HA 1 10 GLN H 2.300 . 2.800 2.370 2.355 2.384 . 0 0 "[ . 1 . 2]" 1
86 1 9 CYS HB3 1 10 GLN QE 3.700 . 5.600 4.590 4.427 4.890 . 0 0 "[ . 1 . 2]" 1
87 1 9 CYS HB3 1 13 THR H 2.600 . 3.400 2.411 2.384 2.464 . 0 0 "[ . 1 . 2]" 1
88 1 9 CYS HB2 1 10 GLN H 3.300 . 4.800 3.912 3.905 3.918 . 0 0 "[ . 1 . 2]" 1
89 1 9 CYS HB2 1 11 HIS H 3.300 . 4.800 4.356 4.346 4.379 . 0 0 "[ . 1 . 2]" 1
90 1 9 CYS HB2 1 12 CYS H 3.100 . 4.400 4.407 4.401 4.412 0.012 18 0 "[ . 1 . 2]" 1
91 1 9 CYS HB2 1 13 THR H 3.000 . 4.200 4.141 4.109 4.201 0.001 3 0 "[ . 1 . 2]" 1
92 1 9 CYS HB2 1 14 PHE H 3.700 . 5.600 3.629 3.560 3.705 . 0 0 "[ . 1 . 2]" 1
93 1 9 CYS HB2 1 16 ASN QD 3.500 . 5.200 4.527 4.402 4.569 . 0 0 "[ . 1 . 2]" 1
94 1 10 GLN H 1 10 GLN QB 2.700 . 3.600 2.818 2.449 3.045 . 0 0 "[ . 1 . 2]" 1
95 1 10 GLN H 1 10 GLN QG 3.500 . 5.200 2.704 1.991 3.183 . 0 0 "[ . 1 . 2]" 1
96 1 10 GLN H 1 10 GLN QE 4.300 . 6.800 2.088 1.974 3.665 . 0 0 "[ . 1 . 2]" 1
97 1 10 GLN H 1 11 HIS H 2.700 . 3.600 2.647 2.616 2.685 . 0 0 "[ . 1 . 2]" 1
98 1 10 GLN H 1 12 CYS H 3.500 . 5.200 4.381 4.358 4.413 . 0 0 "[ . 1 . 2]" 1
99 1 10 GLN HA 1 11 HIS HA 3.100 . 4.400 4.402 4.399 4.405 0.005 16 0 "[ . 1 . 2]" 1
100 1 10 GLN HA 1 12 CYS H 3.600 . 5.400 4.985 4.909 5.016 . 0 0 "[ . 1 . 2]" 1
101 1 10 GLN HA 1 13 THR H 3.200 . 4.600 4.282 4.170 4.332 . 0 0 "[ . 1 . 2]" 1
102 1 10 GLN HG3 1 11 HIS H 3.900 . 6.000 4.930 4.326 5.984 . 0 0 "[ . 1 . 2]" 1
103 1 10 GLN HG2 1 11 HIS H 3.900 . 6.000 5.186 3.793 5.843 . 0 0 "[ . 1 . 2]" 1
104 1 10 GLN QE 1 12 CYS H 4.300 . 6.800 5.751 4.467 6.004 . 0 0 "[ . 1 . 2]" 1
105 1 11 HIS H 1 12 CYS H 2.500 . 3.200 2.189 2.144 2.208 . 0 0 "[ . 1 . 2]" 1
106 1 11 HIS H 1 12 CYS HA 3.600 . 5.400 4.573 4.552 4.579 . 0 0 "[ . 1 . 2]" 1
107 1 11 HIS H 1 12 CYS HB2 3.600 . 5.400 5.483 5.470 5.492 0.092 3 0 "[ . 1 . 2]" 1
108 1 11 HIS H 1 13 THR H 3.000 . 4.200 2.504 2.390 2.552 . 0 0 "[ . 1 . 2]" 1
109 1 11 HIS H 1 13 THR HA 3.600 . 5.400 3.830 3.771 3.871 . 0 0 "[ . 1 . 2]" 1
110 1 11 HIS H 1 13 THR MG 4.400 . 7.000 5.251 3.426 5.601 . 0 0 "[ . 1 . 2]" 1
111 1 11 HIS H 1 14 PHE H 3.400 . 5.000 4.604 4.542 4.632 . 0 0 "[ . 1 . 2]" 1
112 1 11 HIS QB 1 12 CYS H 3.100 . 4.400 2.142 2.095 2.223 . 0 0 "[ . 1 . 2]" 1
113 1 12 CYS H 1 12 CYS HB3 2.700 . 3.600 2.868 2.839 2.903 . 0 0 "[ . 1 . 2]" 1
114 1 12 CYS H 1 12 CYS HB2 2.600 . 3.400 3.546 3.544 3.549 0.149 2 0 "[ . 1 . 2]" 1
115 1 12 CYS H 1 13 THR H 2.400 . 3.000 2.196 2.160 2.204 . 0 0 "[ . 1 . 2]" 1
116 1 12 CYS H 1 13 THR HA 3.100 . 4.400 4.404 4.366 4.411 0.011 3 0 "[ . 1 . 2]" 1
117 1 12 CYS H 1 13 THR MG 4.400 . 7.000 4.995 3.772 5.211 . 0 0 "[ . 1 . 2]" 1
118 1 12 CYS H 1 14 PHE H 3.100 . 4.400 4.083 4.043 4.101 . 0 0 "[ . 1 . 2]" 1
119 1 12 CYS HA 1 12 CYS HB3 2.200 . 2.600 2.384 2.378 2.393 . 0 0 "[ . 1 . 2]" 1
120 1 12 CYS HA 1 12 CYS HB2 2.300 . 2.800 2.516 2.503 2.522 . 0 0 "[ . 1 . 2]" 1
121 1 12 CYS HA 1 13 THR MG 3.900 . 6.000 4.059 3.259 4.207 . 0 0 "[ . 1 . 2]" 1
122 1 12 CYS HA 1 14 PHE H 3.400 . 5.000 5.008 4.998 5.021 0.021 7 0 "[ . 1 . 2]" 1
123 1 12 CYS HB3 1 13 THR H 3.100 . 4.400 4.026 4.011 4.080 . 0 0 "[ . 1 . 2]" 1
124 1 12 CYS HB2 1 13 THR H 3.300 . 4.800 3.666 3.630 3.779 . 0 0 "[ . 1 . 2]" 1
125 1 13 THR H 1 13 THR HA 2.200 . 2.600 2.269 2.248 2.277 . 0 0 "[ . 1 . 2]" 1
126 1 13 THR H 1 13 THR HB 2.800 . 3.800 3.337 3.222 3.937 0.137 3 0 "[ . 1 . 2]" 1
127 1 13 THR H 1 14 PHE H 2.700 . 3.600 2.449 2.413 2.554 . 0 0 "[ . 1 . 2]" 1
128 1 13 THR H 1 26 CYS H 4.000 . 6.200 6.281 6.276 6.292 0.092 7 0 "[ . 1 . 2]" 1
129 1 13 THR HA 1 13 THR HB 2.200 . 2.600 2.583 2.280 2.638 0.038 18 0 "[ . 1 . 2]" 1
130 1 13 THR MG 1 14 PHE H 4.400 . 7.000 3.830 3.738 4.287 . 0 0 "[ . 1 . 2]" 1
131 1 14 PHE H 1 14 PHE HB3 2.300 . 2.800 2.628 2.610 2.658 . 0 0 "[ . 1 . 2]" 1
132 1 14 PHE H 1 14 PHE HB2 2.400 . 3.000 3.024 3.015 3.033 0.033 1 0 "[ . 1 . 2]" 1
133 1 14 PHE H 1 15 MET H 3.100 . 4.400 4.445 4.439 4.449 0.049 18 0 "[ . 1 . 2]" 1
134 1 14 PHE H 1 15 MET HA 3.400 . 5.000 5.013 5.002 5.022 0.022 19 0 "[ . 1 . 2]" 1
135 1 14 PHE HA 1 14 PHE HB3 2.400 . 3.000 3.022 3.020 3.023 0.023 5 0 "[ . 1 . 2]" 1
136 1 14 PHE HA 1 15 MET H 2.200 . 2.600 2.397 2.364 2.410 . 0 0 "[ . 1 . 2]" 1
137 1 14 PHE HA 1 15 MET HB2 3.200 . 4.600 4.307 4.192 4.535 . 0 0 "[ . 1 . 2]" 1
138 1 14 PHE HB3 1 15 MET H 2.800 . 3.800 3.513 3.477 3.575 . 0 0 "[ . 1 . 2]" 1
139 1 14 PHE HB2 1 15 MET H 2.600 . 3.700 3.764 3.761 3.770 0.070 18 0 "[ . 1 . 2]" 1
140 1 14 PHE HB2 1 16 ASN QD 4.300 . 6.800 5.871 5.862 5.886 . 0 0 "[ . 1 . 2]" 1
141 1 14 PHE QD 1 16 ASN HA 5.000 . 8.200 4.278 4.254 4.295 . 0 0 "[ . 1 . 2]" 1
142 1 14 PHE QD 1 16 ASN QD 5.400 . 9.000 3.170 3.131 3.243 . 0 0 "[ . 1 . 2]" 1
143 1 14 PHE QD 1 24 GLU H 5.000 . 8.200 4.195 4.090 4.249 . 0 0 "[ . 1 . 2]" 1
144 1 14 PHE QD 1 24 GLU HB3 5.000 . 8.200 4.681 4.123 4.803 . 0 0 "[ . 1 . 2]" 1
145 1 14 PHE QD 1 24 GLU HB2 5.000 . 8.200 4.431 4.298 4.956 . 0 0 "[ . 1 . 2]" 1
146 1 14 PHE QD 1 25 MET H 5.000 . 8.200 5.269 5.246 5.316 . 0 0 "[ . 1 . 2]" 1
147 1 14 PHE QE 1 16 ASN HA 4.600 . 7.400 4.234 4.042 4.323 . 0 0 "[ . 1 . 2]" 1
148 1 14 PHE QE 1 17 GLN H 5.000 . 8.200 5.796 5.711 5.910 . 0 0 "[ . 1 . 2]" 1
149 1 14 PHE QE 1 24 GLU H 5.000 . 8.200 5.265 5.191 5.306 . 0 0 "[ . 1 . 2]" 1
150 1 14 PHE QE 1 24 GLU HB3 4.900 . 8.000 4.482 4.013 4.587 . 0 0 "[ . 1 . 2]" 1
151 1 14 PHE QE 1 24 GLU HB2 5.000 . 8.200 4.356 4.228 4.851 . 0 0 "[ . 1 . 2]" 1
152 1 14 PHE QE 1 25 MET H 5.000 . 8.200 6.717 6.697 6.747 . 0 0 "[ . 1 . 2]" 1
153 1 15 MET H 1 15 MET HB3 2.500 . 3.200 2.792 2.445 2.958 . 0 0 "[ . 1 . 2]" 1
154 1 15 MET H 1 15 MET HB2 2.700 . 3.600 2.453 2.322 2.774 . 0 0 "[ . 1 . 2]" 1
155 1 15 MET H 1 15 MET QG 3.900 . 6.000 3.966 3.890 4.085 . 0 0 "[ . 1 . 2]" 1
156 1 15 MET H 1 16 ASN H 3.200 . 4.700 4.573 4.564 4.576 . 0 0 "[ . 1 . 2]" 1
157 1 15 MET HA 1 16 ASN H 2.100 . 2.400 2.249 2.214 2.262 . 0 0 "[ . 1 . 2]" 1
158 1 15 MET HA 1 16 ASN HB3 3.100 . 4.700 4.813 4.801 4.825 0.125 2 0 "[ . 1 . 2]" 1
159 1 15 MET HB3 1 16 ASN H 3.400 . 5.000 3.561 3.402 3.892 . 0 0 "[ . 1 . 2]" 1
160 1 15 MET HB2 1 16 ASN H 3.100 . 4.400 4.107 3.929 4.228 . 0 0 "[ . 1 . 2]" 1
161 1 15 MET QG 1 16 ASN H 4.300 . 6.800 2.296 1.975 2.535 . 0 0 "[ . 1 . 2]" 1
162 1 16 ASN H 1 16 ASN HA 2.400 . 3.000 2.929 2.927 2.930 . 0 0 "[ . 1 . 2]" 1
163 1 16 ASN H 1 16 ASN HB3 2.400 . 3.000 3.022 3.011 3.032 0.032 5 0 "[ . 1 . 2]" 1
164 1 16 ASN H 1 16 ASN HB2 2.500 . 3.200 2.808 2.782 2.833 . 0 0 "[ . 1 . 2]" 1
165 1 16 ASN H 1 16 ASN QD 4.300 . 6.800 4.368 4.290 4.529 . 0 0 "[ . 1 . 2]" 1
166 1 16 ASN H 1 17 GLN HA 3.500 . 5.200 4.967 4.938 5.001 . 0 0 "[ . 1 . 2]" 1
167 1 16 ASN HA 1 17 GLN H 2.200 . 2.600 2.277 2.242 2.304 . 0 0 "[ . 1 . 2]" 1
168 1 16 ASN HB3 1 17 GLN H 3.000 . 4.200 3.493 3.407 3.600 . 0 0 "[ . 1 . 2]" 1
169 1 16 ASN QD 1 23 CYS HA 3.400 . 5.000 1.883 1.851 1.908 . 0 0 "[ . 1 . 2]" 1
170 1 16 ASN QD 1 23 CYS HB3 4.100 . 6.400 3.983 3.795 4.038 . 0 0 "[ . 1 . 2]" 1
171 1 16 ASN QD 1 23 CYS HB2 4.300 . 6.800 4.233 4.124 4.262 . 0 0 "[ . 1 . 2]" 1
172 1 16 ASN QD 1 24 GLU H 4.300 . 6.800 1.886 1.851 1.923 . 0 0 "[ . 1 . 2]" 1
173 1 17 GLN H 1 17 GLN HB3 2.500 . 3.500 3.489 3.474 3.521 0.021 15 0 "[ . 1 . 2]" 1
174 1 17 GLN H 1 17 GLN HB2 2.900 . 4.000 2.246 2.145 2.995 . 0 0 "[ . 1 . 2]" 1
175 1 17 GLN H 1 17 GLN HG3 2.800 . 3.800 3.748 3.401 3.822 0.022 17 0 "[ . 1 . 2]" 1
176 1 17 GLN H 1 17 GLN HG2 2.800 . 3.800 2.807 1.944 2.955 . 0 0 "[ . 1 . 2]" 1
177 1 17 GLN H 1 17 GLN QG 2.700 . 3.600 2.726 1.933 2.854 . 0 0 "[ . 1 . 2]" 1
178 1 17 GLN H 1 17 GLN QE 4.300 . 6.800 4.215 3.508 4.580 . 0 0 "[ . 1 . 2]" 1
179 1 17 GLN H 1 18 PRO HD3 3.900 . 6.000 5.080 5.057 5.102 . 0 0 "[ . 1 . 2]" 1
180 1 17 GLN H 1 18 PRO HD2 3.900 . 6.000 4.797 4.784 4.817 . 0 0 "[ . 1 . 2]" 1
181 1 17 GLN H 1 20 THR MG 4.000 . 6.200 3.905 3.557 4.305 . 0 0 "[ . 1 . 2]" 1
182 1 17 GLN HA 1 17 GLN HB2 2.300 . 2.800 2.943 2.934 2.949 0.149 18 0 "[ . 1 . 2]" 1
183 1 17 GLN HA 1 17 GLN HE21 3.900 . 6.000 2.581 1.992 2.963 . 0 0 "[ . 1 . 2]" 1
184 1 17 GLN HA 1 17 GLN HE22 3.900 . 6.000 3.521 3.268 3.850 . 0 0 "[ . 1 . 2]" 1
185 1 17 GLN HA 1 18 PRO QD 2.200 . 2.600 2.215 2.191 2.234 . 0 0 "[ . 1 . 2]" 1
186 1 17 GLN HB3 1 18 PRO QD 3.900 . 6.000 1.954 1.921 1.994 . 0 0 "[ . 1 . 2]" 1
187 1 17 GLN HB3 1 20 THR H 3.100 . 4.400 3.273 3.081 4.110 . 0 0 "[ . 1 . 2]" 1
188 1 17 GLN HB2 1 17 GLN QG 2.200 . 2.600 2.150 2.142 2.160 . 0 0 "[ . 1 . 2]" 1
189 1 17 GLN HB2 1 17 GLN HE21 3.900 . 6.000 4.214 3.556 4.437 . 0 0 "[ . 1 . 2]" 1
190 1 17 GLN HB2 1 17 GLN HE22 3.900 . 6.000 5.166 4.864 5.259 . 0 0 "[ . 1 . 2]" 1
191 1 17 GLN HB2 1 18 PRO QD 3.200 . 4.600 3.405 2.829 3.492 . 0 0 "[ . 1 . 2]" 1
192 1 17 GLN HB2 1 20 THR H 3.500 . 5.200 3.111 2.473 3.294 . 0 0 "[ . 1 . 2]" 1
193 1 17 GLN QG 1 20 THR H 4.300 . 6.800 4.687 3.799 4.890 . 0 0 "[ . 1 . 2]" 1
194 1 19 GLY H 1 20 THR H 3.100 . 4.400 2.046 2.026 2.129 . 0 0 "[ . 1 . 2]" 1
195 1 19 GLY H 1 20 THR HB 3.600 . 5.400 5.427 5.417 5.436 0.036 13 0 "[ . 1 . 2]" 1
196 1 19 GLY HA3 1 20 THR H 2.900 . 4.100 3.102 3.031 3.149 . 0 0 "[ . 1 . 2]" 1
197 1 19 GLY HA2 1 20 THR H 2.800 . 3.800 3.403 3.369 3.442 . 0 0 "[ . 1 . 2]" 1
198 1 20 THR H 1 20 THR HB 2.700 . 3.600 3.483 3.391 3.527 . 0 0 "[ . 1 . 2]" 1
199 1 20 THR H 1 20 THR MG 3.300 . 4.800 3.063 2.906 3.272 . 0 0 "[ . 1 . 2]" 1
200 1 20 THR HA 1 20 THR HB 2.300 . 2.800 2.659 2.608 2.743 . 0 0 "[ . 1 . 2]" 1
201 1 20 THR HA 1 22 HIS H 3.400 . 5.000 3.222 3.173 3.248 . 0 0 "[ . 1 . 2]" 1
202 1 20 THR HA 1 23 CYS H 3.500 . 5.200 5.257 5.247 5.272 0.072 17 0 "[ . 1 . 2]" 1
203 1 20 THR HB 1 22 HIS H 2.800 . 3.800 3.824 3.818 3.831 0.031 11 0 "[ . 1 . 2]" 1
204 1 20 THR HB 1 23 CYS H 2.900 . 4.000 4.015 4.006 4.043 0.043 18 0 "[ . 1 . 2]" 1
205 1 20 THR MG 1 22 HIS H 3.900 . 6.000 4.278 3.964 4.473 . 0 0 "[ . 1 . 2]" 1
206 1 20 THR MG 1 24 GLU H 4.400 . 7.000 4.919 4.624 5.138 . 0 0 "[ . 1 . 2]" 1
207 1 21 GLY HA3 1 30 ARG HB3 3.900 . 6.000 4.309 4.048 4.490 . 0 0 "[ . 1 . 2]" 1
208 1 21 GLY HA3 1 30 ARG HB2 4.300 . 6.800 2.856 2.564 3.143 . 0 0 "[ . 1 . 2]" 1
209 1 21 GLY HA3 1 30 ARG QD 4.800 . 7.800 3.648 2.802 4.877 . 0 0 "[ . 1 . 2]" 1
210 1 7 TRP HZ2 1 21 GLY HA3 3.100 . 4.400 4.482 4.473 4.493 0.093 7 0 "[ . 1 . 2]" 1
211 1 22 HIS H 1 22 HIS HB2 2.800 . 3.800 2.323 2.310 2.332 . 0 0 "[ . 1 . 2]" 1
212 1 22 HIS H 1 22 HIS HD2 3.600 . 5.400 5.206 5.149 5.224 . 0 0 "[ . 1 . 2]" 1
213 1 22 HIS H 1 23 CYS H 3.300 . 4.800 3.656 3.625 3.671 . 0 0 "[ . 1 . 2]" 1
214 1 22 HIS HA 1 22 HIS HB3 2.400 . 3.000 2.576 2.570 2.585 . 0 0 "[ . 1 . 2]" 1
215 1 22 HIS HA 1 23 CYS H 2.700 . 3.600 3.420 3.416 3.431 . 0 0 "[ . 1 . 2]" 1
216 1 22 HIS HA 1 28 LEU H 3.500 . 5.200 4.471 4.379 4.515 . 0 0 "[ . 1 . 2]" 1
217 1 22 HIS HA 1 29 PRO HA 2.100 . 2.400 2.020 1.978 2.096 . 0 0 "[ . 1 . 2]" 1
218 1 22 HIS HA 1 30 ARG H 2.600 . 3.400 3.307 3.255 3.343 . 0 0 "[ . 1 . 2]" 1
219 1 22 HIS HB3 1 23 CYS H 2.700 . 3.600 1.974 1.958 1.989 . 0 0 "[ . 1 . 2]" 1
220 1 22 HIS HB3 1 29 PRO HA 3.000 . 4.200 4.106 4.077 4.178 . 0 0 "[ . 1 . 2]" 1
221 1 22 HIS HB3 1 30 ARG H 3.900 . 6.000 5.849 5.772 5.889 . 0 0 "[ . 1 . 2]" 1
222 1 22 HIS HB2 1 23 CYS H 2.700 . 3.600 2.176 2.163 2.191 . 0 0 "[ . 1 . 2]" 1
223 1 22 HIS HB2 1 29 PRO HA 3.200 . 4.700 4.708 4.705 4.713 0.013 18 0 "[ . 1 . 2]" 1
224 1 22 HIS HD2 1 27 SER HA 3.200 . 4.600 4.600 4.574 4.603 0.003 16 0 "[ . 1 . 2]" 1
225 1 22 HIS HD2 1 29 PRO HA 3.000 . 4.200 4.168 3.879 4.201 0.001 2 0 "[ . 1 . 2]" 1
226 1 22 HIS HD2 1 29 PRO QD 3.700 . 5.600 4.293 3.799 4.550 . 0 0 "[ . 1 . 2]" 1
227 1 23 CYS H 1 23 CYS HB3 2.700 . 3.600 3.651 3.642 3.669 0.069 18 0 "[ . 1 . 2]" 1
228 1 23 CYS H 1 23 CYS HB2 2.500 . 3.200 3.233 3.222 3.239 0.039 11 0 "[ . 1 . 2]" 1
229 1 23 CYS H 1 24 GLU H 3.500 . 5.200 4.216 4.165 4.262 . 0 0 "[ . 1 . 2]" 1
230 1 23 CYS H 1 27 SER H 3.100 . 4.400 4.424 4.416 4.434 0.034 20 0 "[ . 1 . 2]" 1
231 1 23 CYS H 1 28 LEU H 3.000 . 4.200 4.271 4.269 4.282 0.082 18 0 "[ . 1 . 2]" 1
232 1 23 CYS HA 1 24 GLU H 2.200 . 2.600 2.275 2.229 2.329 . 0 0 "[ . 1 . 2]" 1
233 1 23 CYS HA 1 24 GLU HA 3.100 . 4.400 4.367 4.356 4.377 . 0 0 "[ . 1 . 2]" 1
234 1 23 CYS HA 1 25 MET H 3.300 . 4.800 3.913 3.866 3.966 . 0 0 "[ . 1 . 2]" 1
235 1 23 CYS HB3 1 24 GLU H 3.100 . 4.400 3.167 3.000 3.273 . 0 0 "[ . 1 . 2]" 1
236 1 23 CYS HB3 1 26 CYS H 3.100 . 4.400 2.440 2.415 2.477 . 0 0 "[ . 1 . 2]" 1
237 1 23 CYS HB3 1 27 SER H 2.900 . 4.000 2.178 2.145 2.208 . 0 0 "[ . 1 . 2]" 1
238 1 23 CYS HB3 1 28 LEU H 3.400 . 5.000 3.143 3.089 3.222 . 0 0 "[ . 1 . 2]" 1
239 1 23 CYS HB2 1 24 GLU H 3.300 . 4.800 4.146 4.067 4.215 . 0 0 "[ . 1 . 2]" 1
240 1 23 CYS HB2 1 25 MET H 3.200 . 4.600 4.018 3.979 4.034 . 0 0 "[ . 1 . 2]" 1
241 1 23 CYS HB2 1 26 CYS H 2.800 . 3.800 3.887 3.876 3.895 0.095 7 0 "[ . 1 . 2]" 1
242 1 23 CYS HB2 1 27 SER H 2.500 . 3.200 3.065 2.970 3.101 . 0 0 "[ . 1 . 2]" 1
243 1 23 CYS HB2 1 28 LEU H 2.800 . 3.800 2.799 2.737 2.834 . 0 0 "[ . 1 . 2]" 1
244 1 24 GLU H 1 24 GLU HB3 2.600 . 3.400 3.322 2.973 3.371 . 0 0 "[ . 1 . 2]" 1
245 1 24 GLU H 1 24 GLU HB2 2.500 . 3.200 2.314 2.254 2.529 . 0 0 "[ . 1 . 2]" 1
246 1 24 GLU H 1 24 GLU HG3 3.600 . 5.400 4.126 3.810 4.454 . 0 0 "[ . 1 . 2]" 1
247 1 24 GLU H 1 24 GLU HG2 3.600 . 5.400 4.207 3.786 4.739 . 0 0 "[ . 1 . 2]" 1
248 1 24 GLU H 1 24 GLU QG 3.100 . 4.400 3.663 3.560 3.998 . 0 0 "[ . 1 . 2]" 1
249 1 24 GLU H 1 25 MET H 2.600 . 3.400 2.601 2.513 2.692 . 0 0 "[ . 1 . 2]" 1
250 1 24 GLU H 1 25 MET QB 3.800 . 5.800 3.708 3.599 3.808 . 0 0 "[ . 1 . 2]" 1
251 1 24 GLU H 1 26 CYS H 3.400 . 5.000 4.480 4.390 4.609 . 0 0 "[ . 1 . 2]" 1
252 1 24 GLU HA 1 24 GLU HB2 2.400 . 2.900 2.886 2.710 2.907 0.007 16 0 "[ . 1 . 2]" 1
253 1 24 GLU HB3 1 25 MET H 3.100 . 4.400 4.180 4.025 4.210 . 0 0 "[ . 1 . 2]" 1
254 1 24 GLU HB2 1 25 MET H 3.100 . 4.400 4.196 4.159 4.351 . 0 0 "[ . 1 . 2]" 1
255 1 24 GLU QG 1 25 MET H 4.300 . 6.800 4.680 4.555 4.846 . 0 0 "[ . 1 . 2]" 1
256 1 25 MET H 1 25 MET QB 2.600 . 3.400 2.524 2.501 2.583 . 0 0 "[ . 1 . 2]" 1
257 1 25 MET H 1 25 MET HG3 3.600 . 5.400 4.536 4.365 4.779 . 0 0 "[ . 1 . 2]" 1
258 1 25 MET H 1 25 MET HG2 3.600 . 5.400 4.514 3.860 4.977 . 0 0 "[ . 1 . 2]" 1
259 1 25 MET H 1 25 MET QG 3.500 . 5.200 4.008 3.623 4.308 . 0 0 "[ . 1 . 2]" 1
260 1 25 MET H 1 26 CYS H 2.500 . 3.200 2.278 2.246 2.331 . 0 0 "[ . 1 . 2]" 1
261 1 25 MET H 1 26 CYS HB2 3.500 . 5.500 5.570 5.559 5.589 0.089 3 0 "[ . 1 . 2]" 1
262 1 25 MET H 1 27 SER H 2.900 . 4.000 3.147 3.109 3.183 . 0 0 "[ . 1 . 2]" 1
263 1 25 MET QB 1 26 CYS H 2.700 . 3.600 2.326 2.184 2.382 . 0 0 "[ . 1 . 2]" 1
264 1 25 MET QG 1 26 CYS H 4.300 . 6.800 4.190 3.956 4.275 . 0 0 "[ . 1 . 2]" 1
265 1 26 CYS H 1 26 CYS HB2 2.600 . 3.400 3.542 3.538 3.545 0.145 11 0 "[ . 1 . 2]" 1
266 1 26 CYS H 1 27 SER H 2.400 . 3.000 2.467 2.433 2.496 . 0 0 "[ . 1 . 2]" 1
267 1 26 CYS H 1 28 LEU H 3.300 . 4.800 4.119 4.083 4.161 . 0 0 "[ . 1 . 2]" 1
268 1 26 CYS HA 1 26 CYS HB3 2.200 . 2.600 2.345 2.334 2.353 . 0 0 "[ . 1 . 2]" 1
269 1 26 CYS HA 1 26 CYS HB2 2.300 . 2.800 2.549 2.535 2.564 . 0 0 "[ . 1 . 2]" 1
270 1 26 CYS HB2 1 27 SER H 3.300 . 4.800 3.278 3.221 3.329 . 0 0 "[ . 1 . 2]" 1
271 1 27 SER H 1 27 SER HA 2.300 . 2.800 2.341 2.337 2.347 . 0 0 "[ . 1 . 2]" 1
272 1 27 SER H 1 27 SER HB3 3.000 . 4.200 3.825 3.819 3.829 . 0 0 "[ . 1 . 2]" 1
273 1 27 SER H 1 27 SER HB2 3.000 . 4.200 3.434 3.423 3.447 . 0 0 "[ . 1 . 2]" 1
274 1 27 SER H 1 28 LEU H 2.700 . 3.600 2.025 2.008 2.041 . 0 0 "[ . 1 . 2]" 1
275 1 27 SER H 1 28 LEU HB3 3.300 . 5.100 5.222 5.216 5.229 0.129 1 0 "[ . 1 . 2]" 1
276 1 27 SER HA 1 27 SER QB 2.200 . 2.600 2.436 2.433 2.440 . 0 0 "[ . 1 . 2]" 1
277 1 27 SER QB 1 28 LEU H 3.000 . 4.200 3.823 3.821 3.828 . 0 0 "[ . 1 . 2]" 1
278 1 28 LEU H 1 28 LEU HB3 2.400 . 3.300 3.415 3.404 3.427 0.127 19 0 "[ . 1 . 2]" 1
279 1 28 LEU H 1 28 LEU HB2 2.800 . 3.800 2.293 2.278 2.307 . 0 0 "[ . 1 . 2]" 1
280 1 28 LEU H 1 28 LEU HG 2.700 . 3.600 3.633 3.622 3.641 0.041 1 0 "[ . 1 . 2]" 1
281 1 28 LEU H 1 28 LEU MD1 4.200 . 6.600 4.156 4.141 4.162 . 0 0 "[ . 1 . 2]" 1
282 1 28 LEU H 1 28 LEU MD2 4.200 . 6.600 4.204 4.194 4.213 . 0 0 "[ . 1 . 2]" 1
283 1 28 LEU H 1 28 LEU QD 4.100 . 6.400 3.724 3.717 3.729 . 0 0 "[ . 1 . 2]" 1
284 1 28 LEU H 1 29 PRO QD 4.300 . 6.800 4.324 4.320 4.326 . 0 0 "[ . 1 . 2]" 1
285 1 28 LEU HA 1 29 PRO HD3 2.300 . 2.800 2.323 2.280 2.381 . 0 0 "[ . 1 . 2]" 1
286 1 28 LEU HA 1 29 PRO HD2 2.300 . 2.800 2.839 2.834 2.843 0.043 11 0 "[ . 1 . 2]" 1
287 1 28 LEU HA 1 29 PRO QD 2.200 . 2.600 2.224 2.191 2.266 . 0 0 "[ . 1 . 2]" 1
288 1 28 LEU HB2 1 29 PRO HD3 3.100 . 4.400 4.406 4.398 4.416 0.016 11 0 "[ . 1 . 2]" 1
289 1 28 LEU HB2 1 29 PRO HD2 3.100 . 4.400 3.511 3.466 3.548 . 0 0 "[ . 1 . 2]" 1
290 1 28 LEU HB2 1 29 PRO QD 2.800 . 3.800 3.380 3.347 3.407 . 0 0 "[ . 1 . 2]" 1
291 1 28 LEU QD 1 29 PRO QD 4.300 . 6.800 1.664 1.660 1.668 0.140 14 0 "[ . 1 . 2]" 1
292 1 29 PRO HA 1 30 ARG H 2.200 . 2.600 2.342 2.303 2.373 . 0 0 "[ . 1 . 2]" 1
293 1 29 PRO QB 1 30 ARG H 2.900 . 4.000 2.677 2.609 2.775 . 0 0 "[ . 1 . 2]" 1
294 1 29 PRO QB 1 31 THR H 3.500 . 5.200 2.152 2.144 2.163 . 0 0 "[ . 1 . 2]" 1
295 1 30 ARG H 1 30 ARG HB3 2.400 . 3.000 3.033 3.023 3.056 0.056 16 0 "[ . 1 . 2]" 1
296 1 30 ARG H 1 30 ARG HB2 2.400 . 3.000 2.127 2.093 2.140 . 0 0 "[ . 1 . 2]" 1
297 1 30 ARG H 1 30 ARG QG 3.700 . 5.600 3.720 3.646 3.752 . 0 0 "[ . 1 . 2]" 1
298 1 30 ARG H 1 30 ARG QD 3.600 . 5.400 4.493 4.203 4.753 . 0 0 "[ . 1 . 2]" 1
299 1 30 ARG H 1 31 THR HB 3.200 . 4.600 4.640 4.638 4.649 0.049 16 0 "[ . 1 . 2]" 1
300 1 30 ARG HA 1 30 ARG HB3 2.400 . 3.000 2.926 2.912 2.932 . 0 0 "[ . 1 . 2]" 1
301 1 30 ARG HA 1 30 ARG QG 2.800 . 3.800 2.202 2.064 2.257 . 0 0 "[ . 1 . 2]" 1
302 1 30 ARG HA 1 31 THR H 2.500 . 3.200 3.301 3.291 3.305 0.105 7 0 "[ . 1 . 2]" 1
303 1 30 ARG HA 1 31 THR HA 3.100 . 4.400 4.444 4.436 4.446 0.046 7 0 "[ . 1 . 2]" 1
304 1 30 ARG HB3 1 30 ARG QD 2.900 . 4.000 2.761 1.971 3.096 . 0 0 "[ . 1 . 2]" 1
305 1 30 ARG HB3 1 31 THR H 3.200 . 4.600 3.477 3.453 3.545 . 0 0 "[ . 1 . 2]" 1
306 1 30 ARG HB2 1 31 THR H 2.800 . 3.800 3.842 3.837 3.846 0.046 16 0 "[ . 1 . 2]" 1
307 1 30 ARG QG 1 31 THR H 3.500 . 5.200 4.566 4.544 4.640 . 0 0 "[ . 1 . 2]" 1
308 1 30 ARG QD 1 31 THR H 4.300 . 6.800 5.672 5.077 5.854 . 0 0 "[ . 1 . 2]" 1
309 1 31 THR H 1 31 THR HB 2.800 . 3.800 2.771 2.757 2.996 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 120
_Distance_constraint_stats_list.Viol_total 66.727
_Distance_constraint_stats_list.Viol_max 0.050
_Distance_constraint_stats_list.Viol_rms 0.0157
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0278
_Distance_constraint_stats_list.Viol_average_violations_only 0.0278
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 9 CYS 1.927 0.050 14 0 "[ . 1 . 2]"
1 12 CYS 1.776 0.044 14 0 "[ . 1 . 2]"
1 23 CYS 1.601 0.050 14 0 "[ . 1 . 2]"
1 26 CYS 1.369 0.040 1 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 9 CYS SG 1 12 CYS SG 3.960 3.780 4.140 3.738 3.736 3.745 0.044 14 0 "[ . 1 . 2]" 2
2 1 9 CYS SG 1 23 CYS SG 3.960 3.780 4.140 3.733 3.730 3.736 0.050 14 0 "[ . 1 . 2]" 2
3 1 9 CYS SG 1 26 CYS SG 3.960 3.780 4.140 3.772 3.770 3.777 0.010 1 0 "[ . 1 . 2]" 2
4 1 12 CYS SG 1 23 CYS SG 3.960 3.780 4.140 3.770 3.758 3.774 0.022 18 0 "[ . 1 . 2]" 2
5 1 12 CYS SG 1 26 CYS SG 3.960 3.780 4.140 4.178 4.174 4.180 0.040 1 0 "[ . 1 . 2]" 2
6 1 23 CYS SG 1 26 CYS SG 3.960 3.780 4.140 3.757 3.751 3.760 0.029 7 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 8
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 7 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 GLY 0.000 0.000 . 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 9 CYS N 1 14 PHE O 2.800 2.400 3.700 3.139 3.111 3.153 . 0 0 "[ . 1 . 2]" 3
2 1 9 CYS H 1 14 PHE O 1.800 . 2.700 2.174 2.151 2.186 . 0 0 "[ . 1 . 2]" 3
3 1 7 TRP O 1 16 ASN N 2.800 2.400 3.700 2.797 2.699 2.865 . 0 0 "[ . 1 . 2]" 3
4 1 7 TRP O 1 16 ASN H 1.800 . 2.700 1.958 1.869 2.024 . 0 0 "[ . 1 . 2]" 3
5 1 17 GLN O 1 20 THR N 2.800 2.400 3.700 3.415 3.337 3.492 . 0 0 "[ . 1 . 2]" 3
6 1 17 GLN O 1 20 THR H 1.800 . 2.700 2.582 2.496 2.662 . 0 0 "[ . 1 . 2]" 3
7 1 19 GLY O 1 21 GLY N 2.800 2.400 3.700 3.238 3.207 3.294 . 0 0 "[ . 1 . 2]" 3
8 1 19 GLY O 1 21 GLY H 1.800 . 2.700 2.440 2.391 2.545 . 0 0 "[ . 1 . 2]" 3
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