NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
387016 |
1m4e   |
5501 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1m4e
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 254
_Distance_constraint_stats_list.Viol_count 392
_Distance_constraint_stats_list.Viol_total 888.410
_Distance_constraint_stats_list.Viol_max 0.938
_Distance_constraint_stats_list.Viol_rms 0.0592
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0087
_Distance_constraint_stats_list.Viol_average_violations_only 0.1133
_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 ILE 0.739 0.197 4 0 "[ . 1 . 2]"
1 2 CYS 1.835 0.197 4 0 "[ . 1 . 2]"
1 3 ILE 8.614 0.798 18 7 "[* . -* 1* *. *+ 2]"
1 4 PHE 9.232 0.325 4 0 "[ . 1 . 2]"
1 5 CYS 7.860 0.798 18 7 "[* . -* 1* *. *+ 2]"
1 6 CYS 2.552 0.148 16 0 "[ . 1 . 2]"
1 7 GLY 1.679 0.117 8 0 "[ . 1 . 2]"
1 8 CYS 0.030 0.017 16 0 "[ . 1 . 2]"
1 9 CYS 0.072 0.019 10 0 "[ . 1 . 2]"
1 10 HIS 0.044 0.019 10 0 "[ . 1 . 2]"
1 11 ARG 0.290 0.070 20 0 "[ . 1 . 2]"
1 12 SER 2.219 0.112 15 0 "[ . 1 . 2]"
1 13 LYS 1.505 0.112 15 0 "[ . 1 . 2]"
1 14 CYS 0.298 0.047 9 0 "[ . 1 . 2]"
1 15 GLY 1.734 0.206 4 0 "[ . 1 . 2]"
1 16 MET 6.561 0.397 6 0 "[ . 1 . 2]"
1 17 CYS 2.521 0.142 6 0 "[ . 1 . 2]"
1 18 CYS 16.468 0.938 11 19 "[****** ***+**-******]"
1 19 LYS 17.215 0.938 11 19 "[****** ***+**-******]"
1 20 THR 0.338 0.235 9 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 ILE HA 1 1 ILE HB 2.000 . 2.500 2.458 2.422 2.516 0.016 8 0 "[ . 1 . 2]" 1
2 1 1 ILE HA 1 1 ILE MD 3.800 . 5.600 3.794 3.448 4.188 . 0 0 "[ . 1 . 2]" 1
3 1 1 ILE HA 1 1 ILE HG12 3.400 . 4.800 3.785 3.692 4.231 . 0 0 "[ . 1 . 2]" 1
4 1 1 ILE HA 1 1 ILE HG13 3.900 . 5.800 3.947 3.598 4.267 . 0 0 "[ . 1 . 2]" 1
5 1 1 ILE HA 1 1 ILE MG 2.400 . 3.100 2.306 2.206 2.426 . 0 0 "[ . 1 . 2]" 1
6 1 1 ILE HA 1 2 CYS H 1.800 . 2.200 2.186 2.151 2.229 0.029 11 0 "[ . 1 . 2]" 1
7 1 1 ILE HA 1 2 CYS HA 3.600 . 5.200 4.326 4.294 4.354 . 0 0 "[ . 1 . 2]" 1
8 1 1 ILE HA 1 2 CYS QB 4.100 . 6.000 4.541 4.465 4.638 . 0 0 "[ . 1 . 2]" 1
9 1 1 ILE HB 1 1 ILE MD 2.800 . 3.800 2.748 2.161 3.243 . 0 0 "[ . 1 . 2]" 1
10 1 1 ILE HB 1 1 ILE HG12 2.900 . 4.000 2.722 2.485 3.030 . 0 0 "[ . 1 . 2]" 1
11 1 1 ILE HB 1 1 ILE HG13 2.500 . 3.300 2.531 2.418 3.013 . 0 0 "[ . 1 . 2]" 1
12 1 1 ILE HB 1 1 ILE MG 2.000 . 2.500 2.113 2.084 2.128 . 0 0 "[ . 1 . 2]" 1
13 1 1 ILE HB 1 2 CYS H 2.600 . 3.500 3.014 2.790 3.233 . 0 0 "[ . 1 . 2]" 1
14 1 1 ILE MD 1 1 ILE HG12 2.300 . 2.900 2.091 2.071 2.118 . 0 0 "[ . 1 . 2]" 1
15 1 1 ILE MD 1 1 ILE HG13 2.000 . 2.500 2.092 2.074 2.121 . 0 0 "[ . 1 . 2]" 1
16 1 1 ILE MD 1 2 CYS H 2.700 . 6.000 4.598 3.379 5.022 . 0 0 "[ . 1 . 2]" 1
17 1 1 ILE HG12 1 2 CYS H 3.900 . 5.800 4.652 4.007 5.280 . 0 0 "[ . 1 . 2]" 1
18 1 1 ILE HG13 1 1 ILE MG 3.500 . 5.000 2.752 2.327 3.208 . 0 0 "[ . 1 . 2]" 1
19 1 1 ILE HG13 1 2 CYS H 3.500 . 5.000 4.715 4.167 5.197 0.197 4 0 "[ . 1 . 2]" 1
20 1 1 ILE MG 1 2 CYS H 4.400 . 6.000 3.849 3.599 3.945 . 0 0 "[ . 1 . 2]" 1
21 1 2 CYS H 1 2 CYS HA 2.200 . 2.800 2.816 2.797 2.871 0.071 17 0 "[ . 1 . 2]" 1
22 1 2 CYS H 1 2 CYS QB 2.300 . 2.900 2.543 2.487 2.619 . 0 0 "[ . 1 . 2]" 1
23 1 2 CYS H 1 3 ILE H 4.300 . 6.000 4.573 4.491 4.623 . 0 0 "[ . 1 . 2]" 1
24 1 2 CYS HA 1 2 CYS QB 1.900 . 2.300 2.328 2.305 2.352 0.052 16 0 "[ . 1 . 2]" 1
25 1 2 CYS HA 1 3 ILE H 1.700 . 2.200 2.188 2.162 2.225 0.025 1 0 "[ . 1 . 2]" 1
26 1 2 CYS HA 1 3 ILE H 1.600 . 2.200 2.171 2.141 2.213 0.013 5 0 "[ . 1 . 2]" 1
27 1 2 CYS HA 1 3 ILE HA 4.400 . 6.000 4.340 4.292 4.381 . 0 0 "[ . 1 . 2]" 1
28 1 2 CYS HA 1 3 ILE MG 5.200 . 6.000 3.984 3.760 4.274 . 0 0 "[ . 1 . 2]" 1
29 1 2 CYS HA 1 16 MET QB 4.400 . 6.000 4.160 4.042 4.297 . 0 0 "[ . 1 . 2]" 1
30 1 2 CYS HA 1 17 CYS H 3.800 . 5.600 4.144 3.772 4.423 . 0 0 "[ . 1 . 2]" 1
31 1 2 CYS QB 1 3 ILE H 2.800 . 3.800 3.106 2.903 3.342 . 0 0 "[ . 1 . 2]" 1
32 1 2 CYS QB 1 16 MET ME 3.800 . 5.600 3.283 1.943 4.109 0.057 7 0 "[ . 1 . 2]" 1
33 1 2 CYS QB 1 17 CYS H 2.700 . 3.600 2.713 2.219 3.194 . 0 0 "[ . 1 . 2]" 1
34 1 3 ILE H 1 3 ILE HA 2.400 . 3.100 2.844 2.807 2.879 . 0 0 "[ . 1 . 2]" 1
35 1 3 ILE H 1 3 ILE HB 3.600 . 5.200 3.604 3.552 3.641 . 0 0 "[ . 1 . 2]" 1
36 1 3 ILE H 1 3 ILE MD 3.100 . 4.300 2.524 2.215 2.777 . 0 0 "[ . 1 . 2]" 1
37 1 3 ILE H 1 3 ILE HG12 1.900 . 2.300 1.920 1.848 2.031 . 0 0 "[ . 1 . 2]" 1
38 1 3 ILE H 1 3 ILE HG13 2.600 . 3.500 2.818 2.390 3.207 . 0 0 "[ . 1 . 2]" 1
39 1 3 ILE H 1 3 ILE MG 2.900 . 4.000 2.587 2.235 2.897 . 0 0 "[ . 1 . 2]" 1
40 1 3 ILE H 1 4 PHE QB 4.200 . 6.000 5.775 5.709 5.828 . 0 0 "[ . 1 . 2]" 1
41 1 3 ILE H 1 16 MET HA 3.500 . 5.000 4.864 4.717 4.984 . 0 0 "[ . 1 . 2]" 1
42 1 3 ILE H 1 17 CYS H 2.400 . 3.100 3.180 3.116 3.242 0.142 6 0 "[ . 1 . 2]" 1
43 1 3 ILE H 1 17 CYS QB 4.400 . 6.000 3.354 3.114 3.652 . 0 0 "[ . 1 . 2]" 1
44 1 3 ILE HA 1 3 ILE HB 2.000 . 2.500 2.520 2.468 2.583 0.083 1 0 "[ . 1 . 2]" 1
45 1 3 ILE HA 1 3 ILE MD 3.300 . 4.600 2.190 2.059 2.344 . 0 0 "[ . 1 . 2]" 1
46 1 3 ILE HA 1 3 ILE HG12 3.700 . 5.400 3.677 3.628 3.716 . 0 0 "[ . 1 . 2]" 1
47 1 3 ILE HA 1 3 ILE MG 2.000 . 2.500 2.198 2.064 2.356 . 0 0 "[ . 1 . 2]" 1
48 1 3 ILE HA 1 4 PHE H 1.700 . 2.200 2.162 2.143 2.175 . 0 0 "[ . 1 . 2]" 1
49 1 3 ILE HA 1 4 PHE QB 3.800 . 5.600 4.048 4.004 4.090 . 0 0 "[ . 1 . 2]" 1
50 1 3 ILE HB 1 3 ILE MD 2.900 . 3.900 2.375 2.237 2.507 . 0 0 "[ . 1 . 2]" 1
51 1 3 ILE HB 1 3 ILE MD 2.100 . 2.600 1.969 1.924 2.012 . 0 0 "[ . 1 . 2]" 1
52 1 3 ILE HB 1 3 ILE HG12 2.800 . 3.800 3.024 3.009 3.030 . 0 0 "[ . 1 . 2]" 1
53 1 3 ILE HB 1 3 ILE HG13 2.400 . 3.100 2.487 2.442 2.564 . 0 0 "[ . 1 . 2]" 1
54 1 3 ILE HB 1 3 ILE MG 2.200 . 2.800 2.105 2.082 2.124 . 0 0 "[ . 1 . 2]" 1
55 1 3 ILE HB 1 4 PHE H 2.800 . 3.800 3.856 3.826 3.895 0.095 14 0 "[ . 1 . 2]" 1
56 1 3 ILE HB 1 4 PHE QB 3.900 . 5.800 5.104 5.014 5.165 . 0 0 "[ . 1 . 2]" 1
57 1 3 ILE MD 1 3 ILE HG12 2.200 . 2.800 2.092 2.070 2.118 . 0 0 "[ . 1 . 2]" 1
58 1 3 ILE MD 1 3 ILE HG12 1.900 . 2.400 1.951 1.904 1.998 . 0 0 "[ . 1 . 2]" 1
59 1 3 ILE MD 1 3 ILE HG13 2.100 . 2.600 2.068 2.049 2.094 . 0 0 "[ . 1 . 2]" 1
60 1 3 ILE MD 1 4 PHE H 4.500 . 6.000 3.928 3.806 4.027 . 0 0 "[ . 1 . 2]" 1
61 1 3 ILE MD 1 5 CYS QB 4.100 . 6.000 4.674 3.374 5.044 . 0 0 "[ . 1 . 2]" 1
62 1 3 ILE HG12 1 4 PHE H 4.100 . 6.000 5.200 5.117 5.332 . 0 0 "[ . 1 . 2]" 1
63 1 3 ILE HG12 1 5 CYS QB 5.900 . 6.000 6.044 4.735 6.798 0.798 18 7 "[* . -* 1* *. *+ 2]" 1
64 1 3 ILE HG12 1 17 CYS H 4.000 . 6.000 3.821 3.474 4.214 . 0 0 "[ . 1 . 2]" 1
65 1 3 ILE HG13 1 4 PHE H 3.800 . 5.600 4.679 4.618 4.738 . 0 0 "[ . 1 . 2]" 1
66 1 3 ILE HG13 1 4 PHE QB 4.000 . 6.000 5.863 5.735 6.011 0.011 1 0 "[ . 1 . 2]" 1
67 1 3 ILE HG13 1 17 CYS H 3.400 . 4.900 3.080 2.849 3.280 . 0 0 "[ . 1 . 2]" 1
68 1 3 ILE MG 1 4 PHE H 4.000 . 6.000 4.031 3.888 4.149 . 0 0 "[ . 1 . 2]" 1
69 1 3 ILE MG 1 4 PHE QB 2.200 . 6.000 5.280 5.117 5.431 . 0 0 "[ . 1 . 2]" 1
70 1 4 PHE H 1 4 PHE QB 1.800 . 2.200 2.201 2.111 2.250 0.050 14 0 "[ . 1 . 2]" 1
71 1 4 PHE H 1 4 PHE QD 3.800 . 5.600 4.076 3.931 4.149 . 0 0 "[ . 1 . 2]" 1
72 1 4 PHE H 1 5 CYS H 3.900 . 5.800 4.293 4.155 4.358 . 0 0 "[ . 1 . 2]" 1
73 1 4 PHE H 1 16 MET HA 3.400 . 4.800 3.479 3.143 3.700 . 0 0 "[ . 1 . 2]" 1
74 1 4 PHE HA 1 4 PHE QB 1.900 . 2.300 2.410 2.366 2.479 0.179 13 0 "[ . 1 . 2]" 1
75 1 4 PHE HA 1 4 PHE QD 1.800 . 2.200 2.018 1.811 2.115 . 0 0 "[ . 1 . 2]" 1
76 1 4 PHE HA 1 4 PHE QE 4.800 . 6.000 4.289 4.157 4.362 . 0 0 "[ . 1 . 2]" 1
77 1 4 PHE HA 1 5 CYS H 1.500 . 2.200 2.174 2.140 2.228 0.028 3 0 "[ . 1 . 2]" 1
78 1 4 PHE HA 1 16 MET H 3.500 . 5.000 3.504 3.295 3.717 . 0 0 "[ . 1 . 2]" 1
79 1 4 PHE HA 1 17 CYS H 2.400 . 3.100 3.011 2.729 3.174 0.074 13 0 "[ . 1 . 2]" 1
80 1 4 PHE QB 1 4 PHE QD 1.700 . 2.200 2.186 2.162 2.240 0.040 9 0 "[ . 1 . 2]" 1
81 1 4 PHE QB 1 4 PHE QE 3.100 . 4.300 3.949 3.940 3.961 . 0 0 "[ . 1 . 2]" 1
82 1 4 PHE QB 1 5 CYS H 3.200 . 4.500 3.950 3.918 3.997 . 0 0 "[ . 1 . 2]" 1
83 1 4 PHE QB 1 16 MET H 5.600 . 6.000 4.740 4.516 5.048 . 0 0 "[ . 1 . 2]" 1
84 1 4 PHE QB 1 16 MET HA 3.300 . 4.600 3.408 3.167 3.600 . 0 0 "[ . 1 . 2]" 1
85 1 4 PHE QB 1 16 MET ME . . 6.000 4.893 3.474 5.708 . 0 0 "[ . 1 . 2]" 1
86 1 4 PHE QD 1 5 CYS H 3.100 . 4.300 3.291 2.999 3.774 . 0 0 "[ . 1 . 2]" 1
87 1 4 PHE QD 1 14 CYS QB 3.200 . 4.500 3.973 3.036 4.477 . 0 0 "[ . 1 . 2]" 1
88 1 4 PHE QD 1 15 GLY H 3.300 . 4.700 3.552 3.251 4.037 . 0 0 "[ . 1 . 2]" 1
89 1 4 PHE QD 1 15 GLY QA 3.000 . 4.100 3.072 2.710 3.593 . 0 0 "[ . 1 . 2]" 1
90 1 4 PHE QD 1 16 MET H 2.300 . 3.000 2.369 2.133 2.610 . 0 0 "[ . 1 . 2]" 1
91 1 4 PHE QD 1 16 MET HA 1.300 . 2.200 2.443 2.136 2.525 0.325 4 0 "[ . 1 . 2]" 1
92 1 4 PHE QD 1 16 MET ME 4.000 . 6.000 4.303 2.948 5.079 . 0 0 "[ . 1 . 2]" 1
93 1 4 PHE QD 1 16 MET QG 3.100 . 4.300 2.892 2.261 4.374 0.074 6 0 "[ . 1 . 2]" 1
94 1 4 PHE QE 1 5 CYS H 4.400 . 6.000 4.893 4.617 5.344 . 0 0 "[ . 1 . 2]" 1
95 1 4 PHE QE 1 14 CYS QB 2.600 . 3.400 2.802 2.560 3.447 0.047 9 0 "[ . 1 . 2]" 1
96 1 4 PHE QE 1 15 GLY H 3.600 . 5.200 3.451 2.971 4.098 . 0 0 "[ . 1 . 2]" 1
97 1 4 PHE QE 1 15 GLY QA 2.300 . 2.800 2.259 1.905 2.771 . 0 0 "[ . 1 . 2]" 1
98 1 4 PHE QE 1 16 MET H 3.100 . 4.300 3.018 2.309 3.396 . 0 0 "[ . 1 . 2]" 1
99 1 4 PHE QE 1 16 MET QG 4.100 . 6.000 3.891 2.957 5.381 . 0 0 "[ . 1 . 2]" 1
100 1 4 PHE HZ 1 14 CYS QB 2.500 . 3.300 2.384 2.118 3.107 . 0 0 "[ . 1 . 2]" 1
101 1 4 PHE HZ 1 15 GLY QA 4.300 . 6.000 4.329 3.972 4.748 . 0 0 "[ . 1 . 2]" 1
102 1 5 CYS H 1 5 CYS QB 2.700 . 3.600 2.489 2.354 2.892 . 0 0 "[ . 1 . 2]" 1
103 1 5 CYS H 1 14 CYS HA 3.600 . 5.300 4.896 4.823 5.017 . 0 0 "[ . 1 . 2]" 1
104 1 5 CYS H 1 14 CYS QB 4.100 . 6.000 5.318 4.740 5.856 . 0 0 "[ . 1 . 2]" 1
105 1 5 CYS H 1 15 GLY H 2.300 . 3.000 3.075 3.016 3.206 0.206 4 0 "[ . 1 . 2]" 1
106 1 5 CYS H 1 16 MET HA 2.200 . 2.800 2.665 2.504 2.836 0.036 13 0 "[ . 1 . 2]" 1
107 1 5 CYS H 1 17 CYS H 3.000 . 4.100 3.136 2.719 3.456 . 0 0 "[ . 1 . 2]" 1
108 1 5 CYS H 1 17 CYS QB 4.200 . 6.000 3.845 3.167 4.128 . 0 0 "[ . 1 . 2]" 1
109 1 5 CYS HA 1 5 CYS QB 2.200 . 2.800 2.339 2.171 2.401 . 0 0 "[ . 1 . 2]" 1
110 1 5 CYS HA 1 6 CYS H 1.900 . 2.300 2.288 2.116 2.448 0.148 16 0 "[ . 1 . 2]" 1
111 1 5 CYS QB 1 6 CYS H 3.300 . 4.700 3.698 3.240 3.881 . 0 0 "[ . 1 . 2]" 1
112 1 5 CYS QB 1 6 CYS H 2.600 . 3.400 2.261 2.144 2.305 . 0 0 "[ . 1 . 2]" 1
113 1 5 CYS QB 1 6 CYS HA 3.700 . 5.500 4.447 4.353 4.691 . 0 0 "[ . 1 . 2]" 1
114 1 5 CYS QB 1 17 CYS QB 3.300 . 4.700 3.695 2.639 3.995 . 0 0 "[ . 1 . 2]" 1
115 1 5 CYS HB3 1 6 CYS H 2.500 . 3.300 2.272 2.148 2.340 . 0 0 "[ . 1 . 2]" 1
116 1 6 CYS H 1 6 CYS HA 3.000 . 4.100 2.893 2.868 2.916 . 0 0 "[ . 1 . 2]" 1
117 1 6 CYS H 1 6 CYS QB 2.800 . 3.800 2.284 2.154 2.353 . 0 0 "[ . 1 . 2]" 1
118 1 6 CYS H 1 7 GLY H 4.200 . 6.000 3.620 3.433 4.620 . 0 0 "[ . 1 . 2]" 1
119 1 6 CYS H 1 14 CYS QB 4.100 . 6.000 4.524 4.274 4.833 . 0 0 "[ . 1 . 2]" 1
120 1 6 CYS HA 1 6 CYS QB 2.100 . 2.600 2.451 2.412 2.520 . 0 0 "[ . 1 . 2]" 1
121 1 6 CYS HA 1 7 GLY H 1.900 . 2.400 2.480 2.394 2.517 0.117 8 0 "[ . 1 . 2]" 1
122 1 6 CYS HA 1 7 GLY QA 3.700 . 5.400 3.923 3.904 3.938 . 0 0 "[ . 1 . 2]" 1
123 1 6 CYS HA 1 14 CYS H 3.700 . 5.400 3.802 3.399 4.004 . 0 0 "[ . 1 . 2]" 1
124 1 6 CYS HA 1 14 CYS HA 1.700 . 2.200 1.639 1.439 1.883 . 0 0 "[ . 1 . 2]" 1
125 1 6 CYS HA 1 14 CYS QB 3.200 . 4.500 2.582 2.172 3.204 . 0 0 "[ . 1 . 2]" 1
126 1 6 CYS HA 1 15 GLY H 2.700 . 3.600 3.113 2.891 3.381 . 0 0 "[ . 1 . 2]" 1
127 1 6 CYS QB 1 7 GLY H 4.100 . 6.000 3.902 3.002 3.999 . 0 0 "[ . 1 . 2]" 1
128 1 6 CYS QB 1 7 GLY QA 5.200 . 6.000 4.360 4.098 4.606 . 0 0 "[ . 1 . 2]" 1
129 1 6 CYS QB 1 14 CYS HA 3.900 . 5.800 3.788 3.460 3.967 . 0 0 "[ . 1 . 2]" 1
130 1 6 CYS QB 1 14 CYS QB 4.000 . 6.000 3.334 2.908 4.020 . 0 0 "[ . 1 . 2]" 1
131 1 7 GLY H 1 7 GLY QA 1.900 . 2.300 2.205 2.190 2.234 . 0 0 "[ . 1 . 2]" 1
132 1 7 GLY H 1 8 CYS H 2.600 . 3.400 2.727 2.502 3.401 0.001 20 0 "[ . 1 . 2]" 1
133 1 7 GLY H 1 12 SER HA 4.300 . 6.000 4.270 3.983 4.626 . 0 0 "[ . 1 . 2]" 1
134 1 7 GLY H 1 13 LYS H 4.500 . 6.000 5.391 5.146 5.642 . 0 0 "[ . 1 . 2]" 1
135 1 7 GLY H 1 14 CYS HA 2.500 . 3.300 2.827 2.499 3.302 0.002 20 0 "[ . 1 . 2]" 1
136 1 7 GLY QA 1 8 CYS H 3.100 . 4.300 2.700 2.584 2.781 . 0 0 "[ . 1 . 2]" 1
137 1 7 GLY QA 1 8 CYS HA 3.500 . 5.000 4.150 4.072 4.204 . 0 0 "[ . 1 . 2]" 1
138 1 7 GLY QA 1 11 ARG HA 4.800 . 6.000 4.807 4.514 5.404 . 0 0 "[ . 1 . 2]" 1
139 1 7 GLY QA 1 12 SER H 5.000 . 6.000 4.182 3.895 4.554 . 0 0 "[ . 1 . 2]" 1
140 1 7 GLY QA 1 12 SER HA 2.000 . 2.500 2.116 1.661 2.565 0.065 10 0 "[ . 1 . 2]" 1
141 1 7 GLY QA 1 12 SER QB 4.600 . 6.000 3.722 3.371 4.157 . 0 0 "[ . 1 . 2]" 1
142 1 7 GLY QA 1 13 LYS H 3.600 . 5.300 4.346 4.163 4.888 . 0 0 "[ . 1 . 2]" 1
143 1 8 CYS H 1 8 CYS QB 3.400 . 4.900 2.407 2.180 2.579 . 0 0 "[ . 1 . 2]" 1
144 1 8 CYS H 1 10 HIS H 4.600 . 6.000 3.576 2.216 3.760 . 0 0 "[ . 1 . 2]" 1
145 1 8 CYS HA 1 8 CYS QB 2.100 . 2.600 2.195 2.185 2.248 . 0 0 "[ . 1 . 2]" 1
146 1 8 CYS HA 1 9 CYS H 4.100 . 6.000 3.478 3.440 3.501 . 0 0 "[ . 1 . 2]" 1
147 1 8 CYS HA 1 10 HIS H 2.400 . 6.000 5.682 5.419 5.957 . 0 0 "[ . 1 . 2]" 1
148 1 8 CYS QB 1 9 CYS H 3.600 . 5.200 2.978 1.983 3.109 0.017 16 0 "[ . 1 . 2]" 1
149 1 9 CYS H 1 10 HIS H 2.500 . 3.300 2.244 2.030 2.488 . 0 0 "[ . 1 . 2]" 1
150 1 9 CYS HA 1 10 HIS H 4.100 . 6.000 3.572 3.555 3.584 . 0 0 "[ . 1 . 2]" 1
151 1 9 CYS QB 1 10 HIS H 3.600 . 5.200 2.214 1.981 2.870 0.019 10 0 "[ . 1 . 2]" 1
152 1 10 HIS H 1 10 HIS HA 2.400 . 3.100 2.869 2.849 2.948 . 0 0 "[ . 1 . 2]" 1
153 1 10 HIS H 1 10 HIS QB 3.000 . 4.100 2.432 2.225 2.736 . 0 0 "[ . 1 . 2]" 1
154 1 10 HIS H 1 11 ARG H 3.800 . 5.600 3.954 2.220 4.161 . 0 0 "[ . 1 . 2]" 1
155 1 10 HIS HA 1 10 HIS QB 2.500 . 3.300 2.356 2.176 2.456 . 0 0 "[ . 1 . 2]" 1
156 1 10 HIS QB 1 10 HIS HD1 2.700 . 3.600 2.425 2.402 2.458 . 0 0 "[ . 1 . 2]" 1
157 1 11 ARG HA 1 11 ARG QG 3.200 . 4.500 2.755 2.390 3.478 . 0 0 "[ . 1 . 2]" 1
158 1 11 ARG HA 1 12 SER H 1.900 . 2.300 2.226 2.132 2.332 0.032 15 0 "[ . 1 . 2]" 1
159 1 11 ARG HA 1 12 SER HA 4.300 . 6.000 4.319 4.284 4.405 . 0 0 "[ . 1 . 2]" 1
160 1 11 ARG HA 1 13 LYS H 4.200 . 6.000 4.064 3.822 4.296 . 0 0 "[ . 1 . 2]" 1
161 1 11 ARG QB 1 11 ARG QD 2.800 . 3.800 2.280 2.121 2.717 . 0 0 "[ . 1 . 2]" 1
162 1 11 ARG QB 1 11 ARG HE 3.500 . 5.000 3.408 1.997 4.448 0.003 8 0 "[ . 1 . 2]" 1
163 1 11 ARG QB 1 11 ARG QG 2.100 . 2.600 2.053 1.998 2.088 . 0 0 "[ . 1 . 2]" 1
164 1 11 ARG QB 1 12 SER H 3.300 . 4.600 3.027 2.594 3.893 . 0 0 "[ . 1 . 2]" 1
165 1 11 ARG HB2 1 11 ARG QG 2.200 . 2.800 1.898 1.837 1.953 . 0 0 "[ . 1 . 2]" 1
166 1 11 ARG HB3 1 13 LYS H 2.600 . 3.400 2.380 2.263 2.508 . 0 0 "[ . 1 . 2]" 1
167 1 11 ARG QD 1 11 ARG HE 2.300 . 2.900 2.398 2.177 2.492 . 0 0 "[ . 1 . 2]" 1
168 1 11 ARG QD 1 13 LYS H 4.400 . 6.000 4.411 3.515 5.602 . 0 0 "[ . 1 . 2]" 1
169 1 11 ARG HE 1 11 ARG QG 3.000 . 4.100 2.569 2.257 3.344 . 0 0 "[ . 1 . 2]" 1
170 1 11 ARG QG 1 12 SER H 3.900 . 5.800 3.670 2.081 4.535 . 0 0 "[ . 1 . 2]" 1
171 1 11 ARG QG 1 13 LYS H 3.300 . 4.700 3.729 1.853 4.770 0.070 20 0 "[ . 1 . 2]" 1
172 1 12 SER H 1 12 SER HA 2.400 . 3.100 2.805 2.784 2.845 . 0 0 "[ . 1 . 2]" 1
173 1 12 SER H 1 12 SER QB 2.500 . 3.300 2.404 2.256 2.557 . 0 0 "[ . 1 . 2]" 1
174 1 12 SER H 1 13 LYS H 2.100 . 2.600 2.646 2.560 2.712 0.112 15 0 "[ . 1 . 2]" 1
175 1 12 SER HA 1 12 SER QB 1.900 . 2.300 2.316 2.189 2.374 0.074 14 0 "[ . 1 . 2]" 1
176 1 12 SER HA 1 13 LYS H 2.600 . 3.500 3.509 3.483 3.538 0.038 14 0 "[ . 1 . 2]" 1
177 1 12 SER QB 1 13 LYS H 2.600 . 3.500 2.852 2.520 3.524 0.024 18 0 "[ . 1 . 2]" 1
178 1 13 LYS H 1 13 LYS HA 2.300 . 2.900 2.794 2.749 2.877 . 0 0 "[ . 1 . 2]" 1
179 1 13 LYS H 1 13 LYS QB 2.600 . 3.400 2.491 2.355 2.589 . 0 0 "[ . 1 . 2]" 1
180 1 13 LYS H 1 13 LYS QB 2.300 . 3.000 2.012 1.890 2.306 . 0 0 "[ . 1 . 2]" 1
181 1 13 LYS H 1 13 LYS QD 2.700 . 3.600 2.078 1.823 2.267 . 0 0 "[ . 1 . 2]" 1
182 1 13 LYS H 1 13 LYS HD3 2.600 . 3.500 2.112 1.940 2.363 . 0 0 "[ . 1 . 2]" 1
183 1 13 LYS H 1 13 LYS QG 2.500 . 3.300 2.164 1.943 3.297 . 0 0 "[ . 1 . 2]" 1
184 1 13 LYS H 1 14 CYS H 3.800 . 5.600 4.568 4.513 4.617 . 0 0 "[ . 1 . 2]" 1
185 1 13 LYS HA 1 13 LYS QB 2.400 . 3.100 2.332 2.173 2.421 . 0 0 "[ . 1 . 2]" 1
186 1 13 LYS HA 1 13 LYS QB 2.600 . 3.400 2.210 2.157 2.389 . 0 0 "[ . 1 . 2]" 1
187 1 13 LYS HA 1 13 LYS QB 2.500 . 3.300 2.169 2.123 2.278 . 0 0 "[ . 1 . 2]" 1
188 1 13 LYS HA 1 13 LYS QD 3.300 . 4.700 2.487 1.976 3.261 . 0 0 "[ . 1 . 2]" 1
189 1 13 LYS HA 1 13 LYS HD2 3.100 . 4.300 2.575 1.995 3.405 . 0 0 "[ . 1 . 2]" 1
190 1 13 LYS HA 1 13 LYS QG 2.600 . 3.500 2.734 2.384 3.452 . 0 0 "[ . 1 . 2]" 1
191 1 13 LYS HA 1 14 CYS H 1.700 . 2.200 2.163 2.129 2.207 0.007 3 0 "[ . 1 . 2]" 1
192 1 13 LYS QB 1 13 LYS QD 2.800 . 3.800 2.331 2.125 2.802 . 0 0 "[ . 1 . 2]" 1
193 1 13 LYS QB 1 13 LYS HD2 2.300 . 2.900 1.986 1.916 2.067 . 0 0 "[ . 1 . 2]" 1
194 1 13 LYS QB 1 13 LYS QG 1.800 . 2.200 2.058 1.994 2.088 . 0 0 "[ . 1 . 2]" 1
195 1 13 LYS QB 1 14 CYS H 2.800 . 3.800 3.095 2.900 3.248 . 0 0 "[ . 1 . 2]" 1
196 1 13 LYS QD 1 13 LYS QE 1.900 . 2.400 1.784 1.744 1.816 . 0 0 "[ . 1 . 2]" 1
197 1 13 LYS QD 1 13 LYS QE 1.900 . 2.300 1.793 1.775 1.847 . 0 0 "[ . 1 . 2]" 1
198 1 13 LYS QD 1 13 LYS QG 2.200 . 2.800 2.047 2.007 2.092 . 0 0 "[ . 1 . 2]" 1
199 1 13 LYS QE 1 13 LYS QG 2.900 . 4.000 2.422 2.136 2.779 . 0 0 "[ . 1 . 2]" 1
200 1 13 LYS QG 1 14 CYS H 3.900 . 5.800 4.253 3.931 4.708 . 0 0 "[ . 1 . 2]" 1
201 1 14 CYS H 1 14 CYS HA 2.400 . 3.100 2.841 2.761 2.898 . 0 0 "[ . 1 . 2]" 1
202 1 14 CYS H 1 14 CYS QB 2.200 . 2.800 2.421 2.240 2.544 . 0 0 "[ . 1 . 2]" 1
203 1 14 CYS H 1 15 GLY H 4.300 . 6.000 4.596 4.542 4.633 . 0 0 "[ . 1 . 2]" 1
204 1 14 CYS H 1 15 GLY H 3.500 . 5.000 3.806 3.751 3.892 . 0 0 "[ . 1 . 2]" 1
205 1 14 CYS HA 1 14 CYS QB 2.400 . 3.100 2.378 2.335 2.445 . 0 0 "[ . 1 . 2]" 1
206 1 14 CYS HA 1 15 GLY H 1.700 . 2.200 2.203 2.170 2.242 0.042 6 0 "[ . 1 . 2]" 1
207 1 14 CYS QB 1 15 GLY H 2.900 . 4.000 3.046 2.764 3.508 . 0 0 "[ . 1 . 2]" 1
208 1 15 GLY H 1 15 GLY QA 2.400 . 3.100 2.500 2.483 2.505 . 0 0 "[ . 1 . 2]" 1
209 1 15 GLY H 1 16 MET H 3.600 . 5.300 4.063 3.966 4.193 . 0 0 "[ . 1 . 2]" 1
210 1 15 GLY QA 1 16 MET H 1.900 . 2.300 2.119 2.096 2.183 . 0 0 "[ . 1 . 2]" 1
211 1 15 GLY HA2 1 16 MET QG 4.300 . 6.000 3.869 3.542 4.703 . 0 0 "[ . 1 . 2]" 1
212 1 16 MET H 1 16 MET HA 2.200 . 2.800 2.760 2.745 2.774 . 0 0 "[ . 1 . 2]" 1
213 1 16 MET H 1 16 MET QB 2.200 . 2.800 2.504 2.423 2.570 . 0 0 "[ . 1 . 2]" 1
214 1 16 MET H 1 16 MET QB 2.100 . 2.700 2.421 2.269 2.557 . 0 0 "[ . 1 . 2]" 1
215 1 16 MET H 1 16 MET ME 4.800 . 6.000 3.481 2.569 4.627 . 0 0 "[ . 1 . 2]" 1
216 1 16 MET H 1 16 MET QG 2.000 . 2.500 2.173 1.874 2.897 0.397 6 0 "[ . 1 . 2]" 1
217 1 16 MET H 1 17 CYS H 3.800 . 5.600 4.591 4.540 4.637 . 0 0 "[ . 1 . 2]" 1
218 1 16 MET HA 1 16 MET QB 2.100 . 2.600 2.293 2.176 2.371 . 0 0 "[ . 1 . 2]" 1
219 1 16 MET HA 1 16 MET ME 3.600 . 5.200 4.186 3.669 4.451 . 0 0 "[ . 1 . 2]" 1
220 1 16 MET HA 1 16 MET QG 2.600 . 3.500 2.773 2.428 3.486 . 0 0 "[ . 1 . 2]" 1
221 1 16 MET HA 1 17 CYS H 1.600 . 2.200 2.187 2.157 2.237 0.037 19 0 "[ . 1 . 2]" 1
222 1 16 MET QB 1 16 MET HG2 2.100 . 2.700 2.016 1.932 2.069 . 0 0 "[ . 1 . 2]" 1
223 1 16 MET QB 1 16 MET ME 2.000 . 2.500 1.979 1.767 2.193 . 0 0 "[ . 1 . 2]" 1
224 1 16 MET HB2 1 16 MET QG 2.200 . 2.800 2.065 1.945 2.104 . 0 0 "[ . 1 . 2]" 1
225 1 16 MET QB 1 16 MET QG 2.000 . 2.500 2.074 2.007 2.086 . 0 0 "[ . 1 . 2]" 1
226 1 16 MET QB 1 17 CYS H 3.000 . 4.100 3.051 2.835 3.256 . 0 0 "[ . 1 . 2]" 1
227 1 16 MET ME 1 16 MET QG 2.200 . 2.800 2.421 2.286 2.501 . 0 0 "[ . 1 . 2]" 1
228 1 16 MET QG 1 17 CYS H 3.700 . 5.400 4.121 3.973 4.286 . 0 0 "[ . 1 . 2]" 1
229 1 17 CYS H 1 17 CYS HA 2.400 . 3.100 2.939 2.912 2.954 . 0 0 "[ . 1 . 2]" 1
230 1 17 CYS H 1 17 CYS QB 2.200 . 2.800 2.451 2.180 2.702 . 0 0 "[ . 1 . 2]" 1
231 1 17 CYS H 1 18 CYS H 3.600 . 5.200 4.105 3.736 4.340 . 0 0 "[ . 1 . 2]" 1
232 1 17 CYS H 1 18 CYS HA 3.700 . 5.400 4.859 4.639 5.101 . 0 0 "[ . 1 . 2]" 1
233 1 17 CYS HA 1 17 CYS QB 2.200 . 2.800 2.415 2.345 2.521 . 0 0 "[ . 1 . 2]" 1
234 1 17 CYS HA 1 18 CYS H 1.700 . 2.200 2.193 2.128 2.282 0.082 7 0 "[ . 1 . 2]" 1
235 1 17 CYS HA 1 18 CYS QB 4.000 . 6.000 4.366 4.157 4.502 . 0 0 "[ . 1 . 2]" 1
236 1 17 CYS QB 1 18 CYS H 3.900 . 5.800 3.534 3.147 3.851 . 0 0 "[ . 1 . 2]" 1
237 1 18 CYS H 1 18 CYS HA 2.400 . 3.100 2.890 2.793 2.947 . 0 0 "[ . 1 . 2]" 1
238 1 18 CYS H 1 18 CYS QB 2.200 . 2.800 2.480 2.404 2.552 . 0 0 "[ . 1 . 2]" 1
239 1 18 CYS H 1 19 LYS H 3.200 . 4.500 4.115 2.879 4.598 0.098 14 0 "[ . 1 . 2]" 1
240 1 18 CYS HA 1 18 CYS QB 2.000 . 2.500 2.395 2.323 2.498 . 0 0 "[ . 1 . 2]" 1
241 1 18 CYS HA 1 19 LYS H 2.000 . 2.500 2.367 2.146 2.660 0.160 19 0 "[ . 1 . 2]" 1
242 1 18 CYS HA 1 19 LYS HA 3.900 . 5.800 4.350 4.251 4.590 . 0 0 "[ . 1 . 2]" 1
243 1 18 CYS QB 1 19 LYS H 2.900 . 3.900 3.075 2.106 3.900 0.000 18 0 "[ . 1 . 2]" 1
244 1 18 CYS QB 1 19 LYS QE 2.200 . 2.800 3.494 2.031 3.738 0.938 11 19 "[****** ***+**-******]" 1
245 1 19 LYS H 1 19 LYS HA 1.900 . 2.300 2.149 2.083 2.535 0.235 9 0 "[ . 1 . 2]" 1
246 1 19 LYS H 1 19 LYS QB 2.900 . 4.000 2.481 2.302 2.655 . 0 0 "[ . 1 . 2]" 1
247 1 19 LYS H 1 19 LYS QB 3.600 . 5.200 2.361 2.229 2.490 . 0 0 "[ . 1 . 2]" 1
248 1 19 LYS H 1 19 LYS QD 2.800 . 3.800 3.007 1.923 4.042 0.242 18 0 "[ . 1 . 2]" 1
249 1 19 LYS H 1 19 LYS QE 3.100 . 4.300 3.544 2.092 4.290 . 0 0 "[ . 1 . 2]" 1
250 1 19 LYS H 1 19 LYS QG 3.100 . 4.300 2.620 1.836 3.841 0.064 4 0 "[ . 1 . 2]" 1
251 1 19 LYS HA 1 19 LYS QB 2.500 . 3.300 2.233 2.162 2.461 . 0 0 "[ . 1 . 2]" 1
252 1 19 LYS QB 1 19 LYS QG 2.100 . 2.700 2.020 1.987 2.088 . 0 0 "[ . 1 . 2]" 1
253 1 19 LYS QD 1 19 LYS QG 2.100 . 2.600 2.068 2.007 2.093 . 0 0 "[ . 1 . 2]" 1
254 1 20 THR H 1 20 THR HA 2.600 . 3.400 2.560 2.368 2.739 . 0 0 "[ . 1 . 2]" 1
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