NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
520254 |
2ldf   |
17662 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ldf
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 346
_Distance_constraint_stats_list.Viol_count 276
_Distance_constraint_stats_list.Viol_total 251.705
_Distance_constraint_stats_list.Viol_max 0.891
_Distance_constraint_stats_list.Viol_rms 0.0361
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0073
_Distance_constraint_stats_list.Viol_average_violations_only 0.0912
_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 CYS 1.656 0.429 6 0 "[ . 1]"
1 2 SER 1.925 0.429 6 0 "[ . 1]"
1 3 CYS 1.603 0.317 5 0 "[ . 1]"
1 4 ASN 0.752 0.294 3 0 "[ . 1]"
1 5 ASP 1.340 0.317 5 0 "[ . 1]"
1 6 ILE 1.346 0.317 5 0 "[ . 1]"
1 7 ASN 2.532 0.317 5 0 "[ . 1]"
1 8 ASP 0.000 0.000 . 0 "[ . 1]"
1 9 LYS 0.294 0.134 5 0 "[ . 1]"
1 10 GLU 1.772 0.891 6 1 "[ .+ 1]"
1 11 CYS 1.500 0.201 2 0 "[ . 1]"
1 12 MET 1.457 0.136 2 0 "[ . 1]"
1 13 TYR 0.386 0.122 8 0 "[ . 1]"
1 14 PHE 6.868 0.891 6 1 "[ .+ 1]"
1 15 CYS 1.066 0.229 8 0 "[ . 1]"
1 16 HIS 3.664 0.317 6 0 "[ . 1]"
1 17 GLN 5.479 0.361 4 0 "[ . 1]"
1 18 ASP 0.542 0.186 8 0 "[ . 1]"
1 19 VAL 4.482 0.361 4 0 "[ . 1]"
1 20 ILE 1.910 0.179 2 0 "[ . 1]"
1 21 TRP 2.655 0.333 1 0 "[ . 1]"
1 22 ASP 0.596 0.148 4 0 "[ . 1]"
1 23 GLU 0.141 0.047 1 0 "[ . 1]"
1 24 PRO 0.743 0.123 7 0 "[ . 1]"
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 2 SER H 1 2 SER QB 2.900 . 3.900 2.859 2.534 3.257 . 0 0 "[ . 1]" 1
2 1 1 CYS HA 1 2 SER H 2.200 . 2.800 2.351 2.079 2.814 0.014 9 0 "[ . 1]" 1
3 1 1 CYS HB3 1 2 SER H 2.700 . 3.600 3.307 2.104 4.029 0.429 6 0 "[ . 1]" 1
4 1 1 CYS HB2 1 2 SER H 2.900 . 3.900 3.163 2.115 4.047 0.147 4 0 "[ . 1]" 1
5 1 3 CYS H 1 3 CYS HA 2.700 . 3.600 2.931 2.913 2.945 . 0 0 "[ . 1]" 1
6 1 3 CYS H 1 3 CYS HB3 2.500 . 3.300 3.232 2.896 3.397 0.097 7 0 "[ . 1]" 1
7 1 3 CYS H 1 3 CYS HB2 3.000 . 4.100 3.708 3.413 3.896 . 0 0 "[ . 1]" 1
8 1 2 SER QB 1 3 CYS H 3.000 . 4.100 3.722 3.431 3.891 . 0 0 "[ . 1]" 1
9 1 2 SER H 1 3 CYS H 3.500 . 5.000 3.436 2.445 4.081 . 0 0 "[ . 1]" 1
10 1 3 CYS H 1 4 ASN H 3.500 . 5.100 4.102 3.474 4.398 . 0 0 "[ . 1]" 1
11 1 4 ASN H 1 4 ASN HA 2.700 . 3.600 2.884 2.857 2.915 . 0 0 "[ . 1]" 1
12 1 4 ASN H 1 4 ASN QB 2.400 . 3.100 2.628 2.221 3.197 0.097 2 0 "[ . 1]" 1
13 1 4 ASN H 1 4 ASN HD21 4.300 . 6.000 4.580 3.837 5.212 . 0 0 "[ . 1]" 1
14 1 4 ASN H 1 4 ASN HD22 4.900 . 6.000 5.240 4.285 6.032 0.032 7 0 "[ . 1]" 1
15 1 2 SER HA 1 4 ASN H 3.700 . 6.000 5.358 4.707 6.004 0.004 1 0 "[ . 1]" 1
16 1 3 CYS HA 1 4 ASN H 2.200 . 2.800 2.148 2.049 2.314 . 0 0 "[ . 1]" 1
17 1 3 CYS HB2 1 4 ASN H 2.800 . 3.800 3.598 3.041 4.094 0.294 3 0 "[ . 1]" 1
18 1 6 ILE H 1 6 ILE HA 3.000 . 4.100 2.898 2.839 2.942 . 0 0 "[ . 1]" 1
19 1 6 ILE H 1 6 ILE HB 2.800 . 3.800 3.696 3.612 3.797 . 0 0 "[ . 1]" 1
20 1 6 ILE H 1 6 ILE QG 2.600 . 3.500 1.993 1.809 2.217 . 0 0 "[ . 1]" 1
21 1 6 ILE H 1 6 ILE MG 2.500 . 3.300 2.643 2.436 3.131 . 0 0 "[ . 1]" 1
22 1 6 ILE H 1 6 ILE MD 4.400 . 6.000 3.703 3.556 3.897 . 0 0 "[ . 1]" 1
23 1 7 ASN H 1 7 ASN HA 2.600 . 3.400 2.877 2.782 2.939 . 0 0 "[ . 1]" 1
24 1 7 ASN H 1 7 ASN HB2 2.700 . 3.600 3.282 2.418 3.636 0.036 6 0 "[ . 1]" 1
25 1 7 ASN H 1 7 ASN HD21 3.500 . 5.000 2.415 1.940 3.849 0.060 6 0 "[ . 1]" 1
26 1 7 ASN H 1 7 ASN HD22 3.600 . 5.200 3.454 2.899 4.294 . 0 0 "[ . 1]" 1
27 1 6 ILE HA 1 7 ASN H 2.700 . 3.600 2.513 2.244 2.765 . 0 0 "[ . 1]" 1
28 1 10 GLU H 1 10 GLU HA 2.500 . 3.300 2.848 2.827 2.867 . 0 0 "[ . 1]" 1
29 1 10 GLU H 1 10 GLU QB 2.100 . 2.600 2.233 2.147 2.295 . 0 0 "[ . 1]" 1
30 1 10 GLU H 1 10 GLU QG 3.200 . 4.500 3.969 3.905 4.051 . 0 0 "[ . 1]" 1
31 1 10 GLU H 1 11 CYS HB2 3.900 . 5.800 4.912 4.717 5.316 . 0 0 "[ . 1]" 1
32 1 10 GLU H 1 11 CYS H 2.600 . 3.400 2.535 2.450 2.767 . 0 0 "[ . 1]" 1
33 1 11 CYS H 1 11 CYS HA 2.500 . 3.300 2.778 2.770 2.789 . 0 0 "[ . 1]" 1
34 1 11 CYS H 1 11 CYS HB3 2.300 . 2.900 2.486 2.433 2.546 . 0 0 "[ . 1]" 1
35 1 11 CYS H 1 11 CYS HB2 2.200 . 2.800 2.535 2.474 2.636 . 0 0 "[ . 1]" 1
36 1 3 CYS HB3 1 11 CYS H 4.500 . 6.000 4.565 4.305 4.929 . 0 0 "[ . 1]" 1
37 1 10 GLU HA 1 11 CYS H 3.200 . 4.500 3.525 3.486 3.579 . 0 0 "[ . 1]" 1
38 1 10 GLU QG 1 11 CYS H 3.600 . 5.200 3.560 3.309 3.784 . 0 0 "[ . 1]" 1
39 1 10 GLU QB 1 11 CYS H 2.700 . 3.600 2.507 2.210 2.756 . 0 0 "[ . 1]" 1
40 1 11 CYS H 1 12 MET H 2.700 . 3.600 2.891 2.832 2.946 . 0 0 "[ . 1]" 1
41 1 12 MET H 1 12 MET HA 2.300 . 3.000 2.823 2.794 2.840 . 0 0 "[ . 1]" 1
42 1 12 MET H 1 12 MET HB3 2.500 . 3.300 2.541 2.346 2.718 . 0 0 "[ . 1]" 1
43 1 12 MET H 1 12 MET HB2 3.100 . 4.300 3.603 3.569 3.619 . 0 0 "[ . 1]" 1
44 1 12 MET H 1 12 MET QG 2.200 . 2.800 2.314 2.187 2.538 . 0 0 "[ . 1]" 1
45 1 11 CYS HB3 1 12 MET H 2.400 . 3.100 2.367 2.270 2.514 . 0 0 "[ . 1]" 1
46 1 11 CYS HB2 1 12 MET H 3.600 . 5.200 3.790 3.734 3.899 . 0 0 "[ . 1]" 1
47 1 13 TYR H 1 13 TYR HA 2.300 . 3.000 2.788 2.768 2.828 . 0 0 "[ . 1]" 1
48 1 13 TYR H 1 13 TYR QB 1.900 . 2.400 2.217 2.171 2.249 . 0 0 "[ . 1]" 1
49 1 10 GLU QB 1 13 TYR H 4.500 . 6.000 4.944 4.867 5.035 . 0 0 "[ . 1]" 1
50 1 12 MET HA 1 13 TYR H 2.900 . 4.000 3.497 3.448 3.515 . 0 0 "[ . 1]" 1
51 1 12 MET HB3 1 13 TYR H 3.600 . 5.200 3.992 3.860 4.157 . 0 0 "[ . 1]" 1
52 1 12 MET QG 1 13 TYR H 2.600 . 3.500 2.073 1.834 2.198 . 0 0 "[ . 1]" 1
53 1 12 MET H 1 13 TYR H 2.600 . 3.400 2.609 2.525 2.723 . 0 0 "[ . 1]" 1
54 1 13 TYR H 1 14 PHE H 2.800 . 3.800 2.820 2.633 2.902 . 0 0 "[ . 1]" 1
55 1 13 TYR H 1 15 CYS H 3.500 . 5.000 3.819 3.735 3.952 . 0 0 "[ . 1]" 1
56 1 13 TYR QD 1 15 CYS H 4.500 . 6.000 5.141 4.891 5.439 . 0 0 "[ . 1]" 1
57 1 13 TYR QD 1 14 PHE H 2.800 . 3.800 3.160 2.827 3.556 . 0 0 "[ . 1]" 1
58 1 13 TYR H 1 13 TYR QD 3.300 . 4.700 4.158 4.097 4.199 . 0 0 "[ . 1]" 1
59 1 13 TYR QE 1 14 PHE H 3.700 . 6.000 5.117 4.804 5.479 . 0 0 "[ . 1]" 1
60 1 14 PHE H 1 14 PHE HA 2.300 . 2.900 2.925 2.905 2.940 0.040 2 0 "[ . 1]" 1
61 1 14 PHE H 1 14 PHE HB2 3.000 . 4.100 3.712 3.655 3.756 . 0 0 "[ . 1]" 1
62 1 14 PHE H 1 14 PHE HB3 2.300 . 3.000 2.614 2.525 2.728 . 0 0 "[ . 1]" 1
63 1 12 MET HA 1 14 PHE H 3.600 . 5.200 4.484 4.240 4.650 . 0 0 "[ . 1]" 1
64 1 13 TYR QB 1 14 PHE H 2.200 . 2.800 2.548 2.402 2.752 . 0 0 "[ . 1]" 1
65 1 14 PHE H 1 15 CYS H 2.300 . 3.000 2.307 2.181 2.361 . 0 0 "[ . 1]" 1
66 1 12 MET H 1 14 PHE H 3.300 . 4.600 4.521 4.339 4.614 0.014 10 0 "[ . 1]" 1
67 1 11 CYS H 1 14 PHE H 3.700 . 5.400 5.048 4.919 5.131 . 0 0 "[ . 1]" 1
68 1 14 PHE QD 1 15 CYS H 3.400 . 4.800 3.496 3.352 3.633 . 0 0 "[ . 1]" 1
69 1 14 PHE H 1 14 PHE QD 2.300 . 3.000 2.097 1.888 2.258 . 0 0 "[ . 1]" 1
70 1 13 TYR H 1 14 PHE QD 3.400 . 4.800 4.052 3.924 4.179 . 0 0 "[ . 1]" 1
71 1 11 CYS H 1 14 PHE QD 3.400 . 4.800 4.357 4.074 4.504 . 0 0 "[ . 1]" 1
72 1 14 PHE H 1 14 PHE QE 3.400 . 4.900 4.233 4.068 4.432 . 0 0 "[ . 1]" 1
73 1 11 CYS H 1 14 PHE QE 4.000 . 6.000 4.171 3.793 4.517 . 0 0 "[ . 1]" 1
74 1 14 PHE QE 1 15 CYS H 3.300 . 4.700 4.726 4.632 4.818 0.118 5 0 "[ . 1]" 1
75 1 15 CYS H 1 15 CYS HB3 2.300 . 3.000 2.725 2.548 3.034 0.034 6 0 "[ . 1]" 1
76 1 15 CYS H 1 15 CYS HB2 2.200 . 2.800 2.425 2.198 2.610 . 0 0 "[ . 1]" 1
77 1 12 MET HA 1 15 CYS H 3.000 . 4.100 3.345 3.168 3.528 . 0 0 "[ . 1]" 1
78 1 12 MET HG3 1 15 CYS H 3.300 . 6.000 5.380 5.167 5.570 . 0 0 "[ . 1]" 1
79 1 14 PHE HA 1 15 CYS H 2.600 . 3.500 3.300 3.249 3.357 . 0 0 "[ . 1]" 1
80 1 14 PHE HB3 1 15 CYS H 3.100 . 4.300 4.235 4.178 4.314 0.014 8 0 "[ . 1]" 1
81 1 16 HIS H 1 16 HIS HB3 2.200 . 2.800 2.695 2.514 2.813 0.013 8 0 "[ . 1]" 1
82 1 16 HIS H 1 16 HIS HB2 3.000 . 4.100 3.652 3.616 3.667 . 0 0 "[ . 1]" 1
83 1 14 PHE HA 1 16 HIS H 4.200 . 6.000 4.000 3.632 4.417 . 0 0 "[ . 1]" 1
84 1 15 CYS HB3 1 16 HIS H 2.700 . 6.000 2.633 2.416 2.825 . 0 0 "[ . 1]" 1
85 1 16 HIS H 1 17 GLN HB3 3.500 . 5.100 4.200 3.969 4.548 . 0 0 "[ . 1]" 1
86 1 16 HIS H 1 17 GLN QG 5.400 . 6.000 5.750 5.544 6.022 0.022 2 0 "[ . 1]" 1
87 1 15 CYS H 1 16 HIS H 2.600 . 3.500 2.706 2.611 2.758 . 0 0 "[ . 1]" 1
88 1 16 HIS H 1 17 GLN H 2.400 . 3.100 2.692 2.362 3.184 0.084 4 0 "[ . 1]" 1
89 1 13 TYR H 1 16 HIS HD2 3.300 . 6.000 4.955 4.517 5.340 . 0 0 "[ . 1]" 1
90 1 15 CYS H 1 16 HIS HD2 4.500 . 6.000 3.488 3.222 3.743 . 0 0 "[ . 1]" 1
91 1 16 HIS H 1 16 HIS HD2 2.700 . 3.600 2.085 1.787 2.374 0.013 3 0 "[ . 1]" 1
92 1 16 HIS HD2 1 17 GLN H 4.100 . 6.000 4.113 3.106 4.802 . 0 0 "[ . 1]" 1
93 1 17 GLN H 1 17 GLN HA 2.800 . 3.800 2.914 2.825 2.944 . 0 0 "[ . 1]" 1
94 1 17 GLN H 1 17 GLN HB3 2.200 . 2.800 2.579 2.301 2.833 0.033 4 0 "[ . 1]" 1
95 1 17 GLN H 1 17 GLN HB2 2.500 . 3.300 3.135 2.647 3.373 0.073 8 0 "[ . 1]" 1
96 1 17 GLN H 1 17 GLN QG 3.300 . 4.700 4.030 3.917 4.157 . 0 0 "[ . 1]" 1
97 1 16 HIS HA 1 17 GLN H 2.600 . 3.500 2.992 2.568 3.417 . 0 0 "[ . 1]" 1
98 1 16 HIS HB2 1 17 GLN H 3.000 . 4.100 4.331 4.136 4.417 0.317 6 0 "[ . 1]" 1
99 1 18 ASP H 1 18 ASP HB3 2.900 . 3.900 3.776 3.019 4.086 0.186 8 0 "[ . 1]" 1
100 1 18 ASP H 1 18 ASP HB2 2.900 . 4.000 3.093 2.181 3.516 . 0 0 "[ . 1]" 1
101 1 17 GLN HA 1 18 ASP H 3.000 . 4.100 3.464 2.899 3.556 . 0 0 "[ . 1]" 1
102 1 17 GLN HB3 1 18 ASP H 3.100 . 4.300 2.530 2.184 4.068 . 0 0 "[ . 1]" 1
103 1 17 GLN HB2 1 18 ASP H 3.600 . 5.200 3.840 3.650 4.542 . 0 0 "[ . 1]" 1
104 1 17 GLN QG 1 18 ASP H 3.600 . 5.200 3.318 2.841 4.534 . 0 0 "[ . 1]" 1
105 1 18 ASP H 1 19 VAL QG 3.800 . 5.600 3.782 3.558 4.490 . 0 0 "[ . 1]" 1
106 1 17 GLN H 1 18 ASP H 2.400 . 3.100 2.199 1.880 2.535 . 0 0 "[ . 1]" 1
107 1 18 ASP H 1 19 VAL H 3.300 . 4.700 3.323 2.724 4.315 . 0 0 "[ . 1]" 1
108 1 19 VAL H 1 19 VAL HA 2.900 . 4.000 2.893 2.884 2.906 . 0 0 "[ . 1]" 1
109 1 19 VAL H 1 19 VAL HB 2.600 . 3.500 3.421 2.519 3.649 0.149 10 0 "[ . 1]" 1
110 1 19 VAL H 1 19 VAL QG . . 3.300 1.843 1.711 2.286 0.289 5 0 "[ . 1]" 1
111 1 17 GLN HG3 1 19 VAL H 4.000 . 6.000 3.789 2.678 5.637 . 0 0 "[ . 1]" 1
112 1 18 ASP HA 1 19 VAL H 2.500 . 3.300 2.292 2.096 2.671 . 0 0 "[ . 1]" 1
113 1 18 ASP HB3 1 19 VAL H 3.400 . 4.800 4.181 3.418 4.423 . 0 0 "[ . 1]" 1
114 1 18 ASP HB2 1 19 VAL H 3.800 . 5.600 4.562 4.375 4.618 . 0 0 "[ . 1]" 1
115 1 20 ILE H 1 20 ILE HA 2.500 . 3.300 2.898 2.865 2.934 . 0 0 "[ . 1]" 1
116 1 20 ILE H 1 20 ILE HB 2.900 . 3.900 3.622 3.491 3.792 . 0 0 "[ . 1]" 1
117 1 20 ILE H 1 20 ILE HG13 2.500 . 3.300 2.060 1.654 2.635 0.046 4 0 "[ . 1]" 1
118 1 20 ILE H 1 20 ILE HG12 3.600 . 5.200 2.881 2.124 3.344 . 0 0 "[ . 1]" 1
119 1 20 ILE H 1 20 ILE MD 2.800 . 3.800 2.488 2.048 2.999 . 0 0 "[ . 1]" 1
120 1 19 VAL HA 1 20 ILE H 2.000 . 2.500 2.166 2.092 2.567 0.067 6 0 "[ . 1]" 1
121 1 19 VAL HB 1 20 ILE H 3.000 . 6.000 3.448 1.834 4.397 . 0 0 "[ . 1]" 1
122 1 19 VAL QG 1 20 ILE H 3.100 . 4.300 3.372 2.853 3.705 . 0 0 "[ . 1]" 1
123 1 19 VAL H 1 20 ILE H 3.100 . 4.300 4.312 4.087 4.479 0.179 2 0 "[ . 1]" 1
124 1 21 TRP H 1 21 TRP HA 2.600 . 3.500 2.649 2.241 2.928 . 0 0 "[ . 1]" 1
125 1 21 TRP H 1 21 TRP HB3 3.500 . 5.000 3.805 3.554 4.082 . 0 0 "[ . 1]" 1
126 1 21 TRP H 1 21 TRP HB2 2.900 . 3.900 3.083 2.337 3.795 . 0 0 "[ . 1]" 1
127 1 21 TRP H 1 21 TRP HE3 4.700 . 6.000 4.876 4.072 5.566 . 0 0 "[ . 1]" 1
128 1 20 ILE HA 1 21 TRP H 2.900 . 4.000 3.036 2.890 3.371 . 0 0 "[ . 1]" 1
129 1 20 ILE HB 1 21 TRP H 3.000 . 6.000 3.170 1.536 4.332 . 0 0 "[ . 1]" 1
130 1 20 ILE HG13 1 21 TRP H 4.000 . 6.000 3.341 2.588 4.290 . 0 0 "[ . 1]" 1
131 1 20 ILE HG12 1 21 TRP H 4.700 . 6.000 4.608 3.787 5.360 . 0 0 "[ . 1]" 1
132 1 20 ILE MD 1 21 TRP H 2.800 . 3.800 2.852 2.526 3.153 . 0 0 "[ . 1]" 1
133 1 21 TRP H 1 21 TRP HD1 3.000 . 4.100 3.327 1.871 4.198 0.098 5 0 "[ . 1]" 1
134 1 21 TRP HE3 1 22 ASP H 3.500 . 5.000 4.752 4.032 5.148 0.148 4 0 "[ . 1]" 1
135 1 22 ASP H 1 22 ASP HB3 3.300 . 4.700 3.075 2.627 4.154 . 0 0 "[ . 1]" 1
136 1 22 ASP H 1 22 ASP HB2 3.300 . 4.600 3.315 2.499 3.692 . 0 0 "[ . 1]" 1
137 1 21 TRP HA 1 22 ASP H 2.100 . 2.600 2.397 2.095 2.689 0.089 9 0 "[ . 1]" 1
138 1 23 GLU H 1 23 GLU HB3 3.000 . 4.100 3.443 2.659 4.036 . 0 0 "[ . 1]" 1
139 1 23 GLU H 1 23 GLU HB2 2.800 . 3.800 2.777 2.286 3.565 . 0 0 "[ . 1]" 1
140 1 23 GLU H 1 23 GLU QG 4.400 . 6.000 3.124 2.175 4.203 . 0 0 "[ . 1]" 1
141 1 22 ASP HA 1 23 GLU H 2.800 . 3.800 2.747 2.132 3.561 . 0 0 "[ . 1]" 1
142 1 22 ASP HB2 1 23 GLU H 3.900 . 5.800 3.877 3.177 4.503 . 0 0 "[ . 1]" 1
143 1 22 ASP HB3 1 23 GLU H 3.400 . 4.800 3.573 2.002 4.439 . 0 0 "[ . 1]" 1
144 1 10 GLU HA 1 13 TYR QD 3.100 . 4.300 3.605 3.413 3.924 . 0 0 "[ . 1]" 1
145 1 13 TYR HA 1 13 TYR QD 2.300 . 2.900 2.740 2.653 2.908 0.008 4 0 "[ . 1]" 1
146 1 13 TYR QB 1 13 TYR QD 1.700 . 2.200 2.140 2.136 2.148 . 0 0 "[ . 1]" 1
147 1 10 GLU QG 1 13 TYR QD 2.700 . 3.600 3.488 3.078 3.722 0.122 8 0 "[ . 1]" 1
148 1 13 TYR QD 1 17 GLN QG 3.800 . 5.600 5.236 4.597 5.685 0.085 10 0 "[ . 1]" 1
149 1 10 GLU QB 1 13 TYR QD 3.200 . 6.000 4.948 4.758 5.159 . 0 0 "[ . 1]" 1
150 1 13 TYR QD 1 14 PHE HB3 2.600 . 3.500 2.448 2.228 2.754 . 0 0 "[ . 1]" 1
151 1 13 TYR QD 1 14 PHE HB2 4.100 . 6.000 3.992 3.734 4.379 . 0 0 "[ . 1]" 1
152 1 10 GLU HA 1 13 TYR QE 3.500 . 6.000 5.567 5.424 5.745 . 0 0 "[ . 1]" 1
153 1 13 TYR HA 1 13 TYR QE 2.800 . 6.000 4.744 4.655 4.832 . 0 0 "[ . 1]" 1
154 1 10 GLU QG 1 13 TYR QE 3.300 . 6.000 5.005 4.462 5.358 . 0 0 "[ . 1]" 1
155 1 13 TYR QE 1 17 GLN QG 3.500 . 6.000 4.637 3.892 5.375 . 0 0 "[ . 1]" 1
156 1 13 TYR QE 1 17 GLN HB3 4.000 . 6.000 5.532 5.029 5.827 . 0 0 "[ . 1]" 1
157 1 12 MET ME 1 13 TYR QE 3.800 . 5.600 5.274 4.909 5.666 0.066 8 0 "[ . 1]" 1
158 1 13 TYR QE 1 14 PHE HB2 3.700 . 5.500 4.476 4.151 4.867 . 0 0 "[ . 1]" 1
159 1 14 PHE QD 1 15 CYS HA 3.200 . 4.400 4.146 4.014 4.271 . 0 0 "[ . 1]" 1
160 1 10 GLU HA 1 14 PHE QD 3.200 . 4.500 4.159 3.912 4.318 . 0 0 "[ . 1]" 1
161 1 14 PHE HB3 1 14 PHE QD 2.100 . 2.600 2.496 2.448 2.548 . 0 0 "[ . 1]" 1
162 1 14 PHE HB2 1 14 PHE QD 1.800 . 2.200 2.273 2.236 2.316 0.116 3 0 "[ . 1]" 1
163 1 14 PHE QD 1 15 CYS HB3 3.200 . 6.000 5.658 5.367 5.917 . 0 0 "[ . 1]" 1
164 1 3 CYS HB3 1 14 PHE QD 3.700 . 5.400 4.563 3.974 5.446 0.046 2 0 "[ . 1]" 1
165 1 10 GLU QG 1 14 PHE QD 2.600 . 3.400 2.967 2.749 3.157 . 0 0 "[ . 1]" 1
166 1 14 PHE QD 1 17 GLN QG 3.600 . 5.200 4.181 4.005 4.280 . 0 0 "[ . 1]" 1
167 1 10 GLU QB 1 14 PHE QD 2.800 . 6.000 4.481 4.128 4.661 . 0 0 "[ . 1]" 1
168 1 14 PHE QD 1 17 GLN HB3 3.200 . 4.500 3.999 3.791 4.151 . 0 0 "[ . 1]" 1
169 1 12 MET ME 1 14 PHE QD 5.400 . 6.000 6.086 6.014 6.136 0.136 2 0 "[ . 1]" 1
170 1 6 ILE MG 1 14 PHE QD 4.300 . 6.000 5.935 5.691 6.057 0.057 9 0 "[ . 1]" 1
171 1 6 ILE MD 1 14 PHE QD 3.400 . 4.800 3.592 3.306 3.784 . 0 0 "[ . 1]" 1
172 1 14 PHE QE 1 15 CYS HA 3.200 . 4.500 4.447 4.216 4.570 0.070 8 0 "[ . 1]" 1
173 1 11 CYS HA 1 14 PHE QE 2.400 . 3.100 1.857 1.603 2.174 0.097 3 0 "[ . 1]" 1
174 1 10 GLU HA 1 14 PHE QE 3.300 . 6.000 5.481 4.896 5.864 . 0 0 "[ . 1]" 1
175 1 14 PHE QE 1 15 CYS HB3 3.100 . 6.000 5.900 5.630 6.229 0.229 8 0 "[ . 1]" 1
176 1 10 GLU HG2 1 14 PHE QE 2.600 . 3.500 3.590 3.425 4.391 0.891 6 1 "[ .+ 1]" 1
177 1 14 PHE QE 1 17 GLN QG 4.300 . 6.000 6.118 5.995 6.197 0.197 1 0 "[ . 1]" 1
178 1 10 GLU QB 1 14 PHE QE 2.800 . 6.000 4.520 3.912 5.005 . 0 0 "[ . 1]" 1
179 1 14 PHE QE 1 17 GLN HB3 3.800 . 6.000 6.022 5.851 6.131 0.131 1 0 "[ . 1]" 1
180 1 6 ILE MG 1 14 PHE QE 4.900 . 6.000 4.772 4.519 4.954 . 0 0 "[ . 1]" 1
181 1 16 HIS HA 1 16 HIS HD2 4.200 . 6.000 4.401 4.237 4.513 . 0 0 "[ . 1]" 1
182 1 12 MET HA 1 16 HIS HD2 3.700 . 5.400 4.540 4.251 4.979 . 0 0 "[ . 1]" 1
183 1 13 TYR HA 1 16 HIS HD2 3.400 . 4.800 3.423 2.744 3.922 . 0 0 "[ . 1]" 1
184 1 15 CYS HB3 1 16 HIS HD2 3.700 . 5.400 3.891 3.565 4.507 . 0 0 "[ . 1]" 1
185 1 12 MET HG3 1 16 HIS HD2 3.500 . 6.000 5.828 5.371 6.097 0.097 10 0 "[ . 1]" 1
186 1 16 HIS HD2 1 17 GLN QG 5.000 . 6.000 6.072 6.025 6.125 0.125 5 0 "[ . 1]" 1
187 1 16 HIS HD2 1 17 GLN HB3 4.100 . 6.000 4.805 4.516 4.966 . 0 0 "[ . 1]" 1
188 1 12 MET ME 1 16 HIS HD2 3.300 . 4.700 4.395 3.762 4.800 0.100 7 0 "[ . 1]" 1
189 1 16 HIS HB2 1 16 HIS HD2 3.700 . 5.400 3.971 3.958 3.981 . 0 0 "[ . 1]" 1
190 1 16 HIS HD2 1 17 GLN HB2 4.100 . 6.000 4.511 4.342 4.697 . 0 0 "[ . 1]" 1
191 1 21 TRP HA 1 21 TRP HD1 3.600 . 5.200 4.067 2.232 4.511 . 0 0 "[ . 1]" 1
192 1 21 TRP HB3 1 21 TRP HD1 3.100 . 4.300 3.705 3.202 3.837 . 0 0 "[ . 1]" 1
193 1 20 ILE HB 1 21 TRP HD1 3.700 . 5.400 5.078 4.520 5.560 0.160 4 0 "[ . 1]" 1
194 1 20 ILE MD 1 21 TRP HD1 3.200 . 4.500 3.274 2.662 3.937 . 0 0 "[ . 1]" 1
195 1 19 VAL QG 1 21 TRP HD1 3.300 . 4.700 3.808 3.056 4.657 . 0 0 "[ . 1]" 1
196 1 20 ILE HA 1 21 TRP HD1 3.500 . 6.000 5.160 4.891 5.603 . 0 0 "[ . 1]" 1
197 1 20 ILE HG12 1 21 TRP HD1 6.000 . 6.000 4.618 3.658 5.600 . 0 0 "[ . 1]" 1
198 1 19 VAL HA 1 21 TRP HD1 4.800 . 6.000 4.346 2.888 6.183 0.183 1 0 "[ . 1]" 1
199 1 21 TRP HA 1 21 TRP HE3 3.300 . 4.700 3.298 2.460 5.033 0.333 1 0 "[ . 1]" 1
200 1 21 TRP HB3 1 21 TRP HE3 2.700 . 3.600 2.729 2.511 3.421 . 0 0 "[ . 1]" 1
201 1 21 TRP HB2 1 21 TRP HE3 3.700 . 5.400 3.856 2.335 4.200 . 0 0 "[ . 1]" 1
202 1 20 ILE MD 1 21 TRP HE3 4.600 . 6.000 4.280 3.448 4.514 . 0 0 "[ . 1]" 1
203 1 21 TRP HB3 1 21 TRP HZ3 5.100 . 6.000 5.084 4.904 5.701 . 0 0 "[ . 1]" 1
204 1 20 ILE MD 1 21 TRP HZ3 3.600 . 5.200 4.916 4.295 5.317 0.117 1 0 "[ . 1]" 1
205 1 4 ASN QB 1 4 ASN HD21 3.100 . 4.300 2.230 2.125 2.759 . 0 0 "[ . 1]" 1
206 1 4 ASN QB 1 4 ASN HD22 3.600 . 5.200 3.262 3.202 3.472 . 0 0 "[ . 1]" 1
207 1 7 ASN HA 1 7 ASN HD22 4.700 . 6.000 4.816 3.478 5.152 . 0 0 "[ . 1]" 1
208 1 7 ASN HB3 1 7 ASN HD22 3.500 . 5.000 3.786 3.500 4.062 . 0 0 "[ . 1]" 1
209 1 7 ASN HB2 1 7 ASN HD22 3.600 . 5.200 3.812 3.483 4.077 . 0 0 "[ . 1]" 1
210 1 7 ASN HB3 1 7 ASN HD21 3.400 . 4.900 2.903 2.287 3.495 . 0 0 "[ . 1]" 1
211 1 7 ASN HB2 1 7 ASN HD21 2.900 . 3.900 2.957 2.245 3.537 . 0 0 "[ . 1]" 1
212 1 7 ASN HD21 1 10 GLU HG2 5.500 . 6.000 5.149 3.900 6.152 0.152 8 0 "[ . 1]" 1
213 1 6 ILE QG 1 7 ASN HD21 5.800 . 6.000 4.773 3.286 5.777 . 0 0 "[ . 1]" 1
214 1 6 ILE MG 1 7 ASN HD21 4.300 . 6.000 4.602 3.917 6.078 0.078 7 0 "[ . 1]" 1
215 1 6 ILE MG 1 7 ASN HD22 4.400 . 6.000 5.099 4.165 5.932 . 0 0 "[ . 1]" 1
216 1 6 ILE MD 1 7 ASN HD21 4.800 . 6.000 4.801 4.056 5.640 . 0 0 "[ . 1]" 1
217 1 7 ASN HD21 1 11 CYS HB2 5.400 . 6.000 5.819 3.111 6.201 0.201 2 0 "[ . 1]" 1
218 1 17 GLN HE21 1 17 GLN QG 3.500 . 5.000 2.251 2.155 2.813 . 0 0 "[ . 1]" 1
219 1 1 CYS HA 1 1 CYS HB2 2.500 . 3.300 2.757 2.423 3.032 . 0 0 "[ . 1]" 1
220 1 1 CYS HA 1 1 CYS HB3 2.500 . 3.300 2.413 2.278 2.496 . 0 0 "[ . 1]" 1
221 1 1 CYS HA 1 2 SER HA 3.900 . 5.800 4.426 4.316 4.537 . 0 0 "[ . 1]" 1
222 1 2 SER HA 1 2 SER QB 2.500 . 3.300 2.278 2.159 2.388 . 0 0 "[ . 1]" 1
223 1 1 CYS HA 1 2 SER QB 4.500 . 6.000 4.428 4.285 4.815 . 0 0 "[ . 1]" 1
224 1 3 CYS HA 1 3 CYS HB3 2.800 . 3.700 2.364 2.259 2.454 . 0 0 "[ . 1]" 1
225 1 3 CYS HA 1 3 CYS HB2 2.400 . 3.100 2.535 2.443 2.727 . 0 0 "[ . 1]" 1
226 1 4 ASN HA 1 4 ASN QB 2.400 . 3.100 2.341 2.182 2.423 . 0 0 "[ . 1]" 1
227 1 5 ASP HA 1 5 ASP HB2 2.700 . 3.600 2.793 2.397 3.032 . 0 0 "[ . 1]" 1
228 1 5 ASP HA 1 5 ASP HB3 2.900 . 4.000 2.581 2.402 3.027 . 0 0 "[ . 1]" 1
229 1 6 ILE HA 1 6 ILE MG 2.400 . 3.100 2.290 2.226 2.364 . 0 0 "[ . 1]" 1
230 1 6 ILE HA 1 6 ILE QG 3.200 . 4.500 3.313 3.297 3.325 . 0 0 "[ . 1]" 1
231 1 6 ILE HA 1 6 ILE MD 3.500 . 5.000 4.178 4.163 4.194 . 0 0 "[ . 1]" 1
232 1 6 ILE HB 1 6 ILE QG 2.300 . 3.000 2.365 2.344 2.384 . 0 0 "[ . 1]" 1
233 1 6 ILE QG 1 6 ILE MG 2.700 . 3.300 2.331 2.307 2.348 . 0 0 "[ . 1]" 1
234 1 6 ILE MD 1 6 ILE QG 2.000 . 2.500 1.888 1.885 1.889 . 0 0 "[ . 1]" 1
235 1 6 ILE HB 1 6 ILE MG 2.200 . 2.800 2.125 2.119 2.129 . 0 0 "[ . 1]" 1
236 1 6 ILE HB 1 6 ILE MD 2.500 . 3.300 2.422 2.356 2.448 . 0 0 "[ . 1]" 1
237 1 6 ILE HA 1 7 ASN HA 3.800 . 5.600 4.260 4.142 4.437 . 0 0 "[ . 1]" 1
238 1 3 CYS HB3 1 6 ILE MG 3.900 . 5.800 4.860 4.368 5.558 . 0 0 "[ . 1]" 1
239 1 6 ILE MG 1 11 CYS HA 5.000 . 6.000 5.577 5.363 5.830 . 0 0 "[ . 1]" 1
240 1 6 ILE MD 1 7 ASN HA 4.200 . 6.000 5.616 5.281 5.861 . 0 0 "[ . 1]" 1
241 1 3 CYS HB3 1 6 ILE MD 3.500 . 5.000 2.285 1.938 3.432 0.062 9 0 "[ . 1]" 1
242 1 6 ILE MD 1 11 CYS HB3 4.500 . 6.000 4.662 3.939 5.658 . 0 0 "[ . 1]" 1
243 1 7 ASN HA 1 7 ASN HB2 2.600 . 3.500 2.611 2.328 3.021 . 0 0 "[ . 1]" 1
244 1 8 ASP HA 1 8 ASP HB3 2.600 . 3.500 2.722 2.433 3.023 . 0 0 "[ . 1]" 1
245 1 8 ASP HA 1 8 ASP HB2 2.700 . 3.600 2.604 2.377 3.027 . 0 0 "[ . 1]" 1
246 1 9 LYS HA 1 9 LYS QB 2.200 . 2.800 2.363 2.170 2.452 . 0 0 "[ . 1]" 1
247 1 9 LYS HA 1 9 LYS HG3 2.800 . 3.800 3.376 2.604 3.803 0.003 5 0 "[ . 1]" 1
248 1 9 LYS HA 1 9 LYS HG2 3.000 . 4.200 3.005 2.497 3.822 . 0 0 "[ . 1]" 1
249 1 9 LYS HA 1 9 LYS QD 3.300 . 4.700 2.974 1.833 4.448 0.067 9 0 "[ . 1]" 1
250 1 8 ASP HA 1 9 LYS HA 3.900 . 5.800 4.774 4.467 4.874 . 0 0 "[ . 1]" 1
251 1 9 LYS HA 1 12 MET HB3 3.500 . 5.000 4.407 3.761 4.719 . 0 0 "[ . 1]" 1
252 1 9 LYS HA 1 12 MET QG 2.900 . 3.900 2.315 2.023 2.737 . 0 0 "[ . 1]" 1
253 1 9 LYS QB 1 9 LYS HG2 2.300 . 2.900 2.316 2.161 2.436 . 0 0 "[ . 1]" 1
254 1 9 LYS QB 1 9 LYS HG3 2.400 . 3.100 2.271 2.152 2.405 . 0 0 "[ . 1]" 1
255 1 9 LYS QB 1 10 GLU HG3 4.400 . 6.000 5.683 5.400 6.134 0.134 5 0 "[ . 1]" 1
256 1 9 LYS QD 1 9 LYS HG2 2.000 . 2.500 2.316 2.165 2.442 . 0 0 "[ . 1]" 1
257 1 9 LYS QD 1 9 LYS HG3 2.300 . 2.900 2.305 2.177 2.421 . 0 0 "[ . 1]" 1
258 1 9 LYS QE 1 9 LYS HG3 3.700 . 5.400 2.757 2.394 3.508 . 0 0 "[ . 1]" 1
259 1 9 LYS QE 1 9 LYS HG2 4.200 . 6.000 2.872 2.389 3.509 . 0 0 "[ . 1]" 1
260 1 10 GLU HA 1 10 GLU QB 2.200 . 2.800 2.353 2.291 2.438 . 0 0 "[ . 1]" 1
261 1 10 GLU HA 1 10 GLU QG 2.300 . 3.000 2.521 2.363 2.713 . 0 0 "[ . 1]" 1
262 1 9 LYS QB 1 10 GLU HA 2.900 . 6.000 3.998 3.782 4.366 . 0 0 "[ . 1]" 1
263 1 10 GLU QB 1 10 GLU QG 2.100 . 2.600 2.069 2.009 2.087 . 0 0 "[ . 1]" 1
264 1 6 ILE MD 1 11 CYS HA 2.800 . 3.800 2.902 2.272 3.834 0.034 8 0 "[ . 1]" 1
265 1 6 ILE QG 1 11 CYS HB2 3.900 . 5.800 2.816 2.325 3.397 . 0 0 "[ . 1]" 1
266 1 6 ILE MG 1 11 CYS HB2 3.300 . 6.000 5.380 4.955 5.541 . 0 0 "[ . 1]" 1
267 1 12 MET HA 1 15 CYS HB2 2.600 . 3.400 2.668 2.156 3.423 0.023 2 0 "[ . 1]" 1
268 1 12 MET HA 1 12 MET HB2 2.500 . 3.300 2.430 2.347 2.495 . 0 0 "[ . 1]" 1
269 1 12 MET HB3 1 12 MET QG 2.100 . 2.700 2.149 2.139 2.160 . 0 0 "[ . 1]" 1
270 1 9 LYS HA 1 12 MET HB2 3.800 . 5.600 5.092 4.735 5.559 . 0 0 "[ . 1]" 1
271 1 12 MET HA 1 12 MET QG 2.800 . 3.800 3.408 3.326 3.480 . 0 0 "[ . 1]" 1
272 1 12 MET HB2 1 12 MET QG 2.200 . 2.800 2.480 2.436 2.521 . 0 0 "[ . 1]" 1
273 1 11 CYS HB2 1 12 MET QG 4.100 . 6.000 5.586 5.356 5.917 . 0 0 "[ . 1]" 1
274 1 11 CYS HB3 1 12 MET QG 3.700 . 5.400 4.253 3.991 4.643 . 0 0 "[ . 1]" 1
275 1 12 MET ME 1 12 MET QG 2.400 . 3.100 2.289 2.203 2.393 . 0 0 "[ . 1]" 1
276 1 9 LYS HA 1 12 MET ME 3.300 . 4.600 3.518 2.777 4.352 . 0 0 "[ . 1]" 1
277 1 13 TYR HA 1 13 TYR QB 2.000 . 2.500 2.287 2.239 2.333 . 0 0 "[ . 1]" 1
278 1 15 CYS HA 1 15 CYS HB3 2.700 . 3.600 3.011 2.947 3.028 . 0 0 "[ . 1]" 1
279 1 16 HIS HA 1 16 HIS HB2 2.800 . 3.800 2.394 2.341 2.430 . 0 0 "[ . 1]" 1
280 1 17 GLN HA 1 17 GLN HB3 2.700 . 3.600 3.023 3.014 3.035 . 0 0 "[ . 1]" 1
281 1 17 GLN HA 1 17 GLN HB2 2.300 . 2.900 2.415 2.382 2.487 . 0 0 "[ . 1]" 1
282 1 17 GLN HA 1 17 GLN QG 2.800 . 3.800 3.000 2.532 3.126 . 0 0 "[ . 1]" 1
283 1 16 HIS HA 1 17 GLN HA 3.900 . 5.800 4.536 4.396 4.821 . 0 0 "[ . 1]" 1
284 1 17 GLN HB2 1 17 GLN QG 2.100 . 2.600 2.343 2.307 2.406 . 0 0 "[ . 1]" 1
285 1 17 GLN HB3 1 17 GLN QG 2.200 . 2.800 2.163 2.138 2.266 . 0 0 "[ . 1]" 1
286 1 18 ASP HA 1 18 ASP HB2 2.900 . 3.900 2.712 2.514 3.017 . 0 0 "[ . 1]" 1
287 1 19 VAL HA 1 19 VAL HB 2.600 . 3.400 2.571 2.400 3.029 . 0 0 "[ . 1]" 1
288 1 19 VAL HA 1 19 VAL QG 2.400 . 3.100 2.226 2.130 2.367 . 0 0 "[ . 1]" 1
289 1 18 ASP HA 1 19 VAL QG 3.900 . 4.700 3.562 3.207 4.090 . 0 0 "[ . 1]" 1
290 1 18 ASP HB2 1 19 VAL QG 3.900 . 5.800 5.196 5.026 5.597 . 0 0 "[ . 1]" 1
291 1 18 ASP HB3 1 19 VAL QG 3.800 . 5.600 4.839 4.387 5.217 . 0 0 "[ . 1]" 1
292 1 17 GLN HG3 1 19 VAL QG 3.900 . 5.800 2.430 1.639 3.896 0.361 4 0 "[ . 1]" 1
293 1 20 ILE HA 1 20 ILE HB 2.500 . 3.300 2.543 2.445 2.664 . 0 0 "[ . 1]" 1
294 1 20 ILE HA 1 20 ILE HG13 3.000 . 4.100 3.589 3.521 3.638 . 0 0 "[ . 1]" 1
295 1 20 ILE HA 1 20 ILE HG12 3.700 . 5.400 4.055 3.801 4.226 . 0 0 "[ . 1]" 1
296 1 20 ILE HA 1 20 ILE MG 2.300 . 2.900 2.252 2.168 2.365 . 0 0 "[ . 1]" 1
297 1 20 ILE HA 1 21 TRP HA 4.000 . 6.000 4.684 4.411 4.884 . 0 0 "[ . 1]" 1
298 1 20 ILE HB 1 20 ILE HG13 2.600 . 3.500 2.846 2.585 3.030 . 0 0 "[ . 1]" 1
299 1 20 ILE HB 1 20 ILE HG12 2.500 . 3.300 2.748 2.478 3.008 . 0 0 "[ . 1]" 1
300 1 20 ILE MD 1 20 ILE HG13 2.000 . 2.500 2.047 1.988 2.086 . 0 0 "[ . 1]" 1
301 1 20 ILE MD 1 20 ILE HG12 2.000 . 2.500 1.932 1.894 1.959 . 0 0 "[ . 1]" 1
302 1 20 ILE MD 1 21 TRP HA 3.000 . 4.100 3.489 2.899 3.864 . 0 0 "[ . 1]" 1
303 1 18 ASP HB3 1 20 ILE MG 3.900 . 5.800 4.462 3.689 5.621 . 0 0 "[ . 1]" 1
304 1 21 TRP HA 1 21 TRP HB3 2.400 . 3.100 2.441 2.304 2.567 . 0 0 "[ . 1]" 1
305 1 20 ILE MD 1 21 TRP HB3 3.400 . 4.800 4.443 2.691 4.925 0.125 9 0 "[ . 1]" 1
306 1 20 ILE HG13 1 21 TRP HD1 4.700 . 6.000 3.325 2.260 5.451 . 0 0 "[ . 1]" 1
307 1 22 ASP HA 1 22 ASP QB 3.500 . 5.100 2.301 2.181 2.414 . 0 0 "[ . 1]" 1
308 1 23 GLU HB2 1 23 GLU QG 2.500 . 3.300 2.308 2.143 2.392 . 0 0 "[ . 1]" 1
309 1 24 PRO HB2 1 24 PRO QG 2.200 . 2.800 2.195 2.169 2.235 . 0 0 "[ . 1]" 1
310 1 24 PRO HB3 1 24 PRO QD 2.600 . 3.400 3.323 2.895 3.523 0.123 7 0 "[ . 1]" 1
311 1 24 PRO HB2 1 24 PRO QD 4.100 . 6.000 3.212 2.873 3.551 . 0 0 "[ . 1]" 1
312 1 24 PRO HA 1 24 PRO QG 3.300 . 4.600 3.341 3.032 3.522 . 0 0 "[ . 1]" 1
313 1 23 GLU HA 1 24 PRO QD 2.700 . 3.600 1.993 1.753 3.549 0.047 1 0 "[ . 1]" 1
314 1 10 GLU QG 1 11 CYS HA 3.200 . 4.500 3.645 3.379 3.964 . 0 0 "[ . 1]" 1
315 1 10 GLU QG 1 11 CYS HB2 3.300 . 6.000 4.799 4.438 5.074 . 0 0 "[ . 1]" 1
316 1 2 SER H 1 2 SER HA 2.900 . 4.000 2.916 2.895 2.936 . 0 0 "[ . 1]" 1
317 1 2 SER H 1 14 PHE HZ 2.500 . 3.300 2.869 2.036 3.439 0.139 9 0 "[ . 1]" 1
318 1 3 CYS HB3 1 6 ILE HB 3.900 . 5.800 5.080 4.710 5.593 . 0 0 "[ . 1]" 1
319 1 3 CYS HB2 1 6 ILE HB 3.900 . 5.800 4.664 4.121 5.050 . 0 0 "[ . 1]" 1
320 1 4 ASN H 1 6 ILE MG 4.500 . 6.000 4.308 3.379 5.023 . 0 0 "[ . 1]" 1
321 1 4 ASN H 1 6 ILE QG 4.500 . 6.000 2.913 2.368 3.423 . 0 0 "[ . 1]" 1
322 1 6 ILE MG 1 10 GLU QG 3.000 . 4.100 3.803 2.574 4.151 0.051 3 0 "[ . 1]" 1
323 1 5 ASP H 1 5 ASP HA 2.700 . 3.600 2.913 2.858 2.954 . 0 0 "[ . 1]" 1
324 1 5 ASP H 1 5 ASP HB2 2.600 . 3.500 2.800 2.405 3.814 0.314 5 0 "[ . 1]" 1
325 1 4 ASN HA 1 5 ASP H 2.900 . 3.900 3.539 3.496 3.578 . 0 0 "[ . 1]" 1
326 1 4 ASN H 1 5 ASP H 2.700 . 3.600 2.213 1.720 2.717 0.080 2 0 "[ . 1]" 1
327 1 14 PHE QD 1 19 VAL HB 5.400 . 6.000 4.576 1.748 5.567 0.052 1 0 "[ . 1]" 1
328 1 14 PHE QD 1 19 VAL QG 4.500 . 6.000 2.230 1.743 2.836 0.257 2 0 "[ . 1]" 1
329 1 14 PHE QE 1 19 VAL QG 4.800 . 6.000 3.356 2.368 4.355 . 0 0 "[ . 1]" 1
330 1 13 TYR QD 1 19 VAL QG 5.400 . 6.000 4.655 3.952 5.260 . 0 0 "[ . 1]" 1
331 1 13 TYR QE 1 19 VAL QG 4.800 . 6.000 4.139 3.171 4.864 . 0 0 "[ . 1]" 1
332 1 12 MET H 1 14 PHE QD 5.000 . 6.000 4.354 4.181 4.557 . 0 0 "[ . 1]" 1
333 1 12 MET H 1 14 PHE QE 4.100 . 6.000 5.051 4.885 5.209 . 0 0 "[ . 1]" 1
334 1 12 MET HB3 1 13 TYR QD 4.000 . 6.000 5.187 4.679 5.438 . 0 0 "[ . 1]" 1
335 1 11 CYS HA 1 14 PHE QD 2.100 . 2.700 2.640 2.328 2.796 0.096 7 0 "[ . 1]" 1
336 1 16 HIS HB3 1 16 HIS HD2 2.700 . 3.600 2.558 2.415 2.876 . 0 0 "[ . 1]" 1
337 1 6 ILE MG 1 7 ASN HA 4.400 . 6.000 5.350 5.287 5.410 . 0 0 "[ . 1]" 1
338 1 3 CYS HB2 1 6 ILE MG 4.400 . 6.000 4.413 4.057 4.665 . 0 0 "[ . 1]" 1
339 1 3 CYS HB2 1 6 ILE MD 3.600 . 5.200 2.744 2.173 3.459 . 0 0 "[ . 1]" 1
340 1 7 ASN HA 1 7 ASN HB3 2.600 . 3.500 2.274 2.153 2.449 . 0 0 "[ . 1]" 1
341 1 10 GLU HA 1 13 TYR QB 2.200 . 2.800 2.205 2.007 2.445 . 0 0 "[ . 1]" 1
342 1 6 ILE HA 1 6 ILE HB 2.100 . 2.600 2.207 2.171 2.258 . 0 0 "[ . 1]" 1
343 1 11 CYS HA 1 11 CYS HB3 2.200 . 2.800 2.458 2.432 2.493 . 0 0 "[ . 1]" 1
344 1 11 CYS HA 1 11 CYS HB2 2.000 . 2.500 2.111 2.090 2.131 . 0 0 "[ . 1]" 1
345 1 15 CYS HA 1 15 CYS HB2 2.100 . 2.700 2.238 2.172 2.327 . 0 0 "[ . 1]" 1
346 1 3 CYS HB3 1 6 ILE HA 3.000 . 4.100 4.090 3.908 4.417 0.317 5 0 "[ . 1]" 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 8
_Distance_constraint_stats_list.Viol_count 16
_Distance_constraint_stats_list.Viol_total 4.670
_Distance_constraint_stats_list.Viol_max 0.076
_Distance_constraint_stats_list.Viol_rms 0.0145
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0058
_Distance_constraint_stats_list.Viol_average_violations_only 0.0292
_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 8 ASP 0.009 0.009 8 0 "[ . 1]"
1 9 LYS 0.179 0.051 3 0 "[ . 1]"
1 10 GLU 0.138 0.076 5 0 "[ . 1]"
1 11 CYS 0.141 0.040 9 0 "[ . 1]"
1 12 MET 0.009 0.009 8 0 "[ . 1]"
1 13 TYR 0.179 0.051 3 0 "[ . 1]"
1 14 PHE 0.138 0.076 5 0 "[ . 1]"
1 15 CYS 0.141 0.040 9 0 "[ . 1]"
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 8 ASP O 1 12 MET H 1.900 . 2.250 1.851 1.701 2.259 0.009 8 0 "[ . 1]" 2
2 1 9 LYS O 1 13 TYR H 1.900 . 2.250 2.254 2.173 2.301 0.051 3 0 "[ . 1]" 2
3 1 10 GLU O 1 14 PHE H 1.900 . 2.250 2.217 2.093 2.326 0.076 5 0 "[ . 1]" 2
4 1 11 CYS O 1 15 CYS H 1.900 . 2.250 2.161 1.902 2.290 0.040 9 0 "[ . 1]" 2
5 1 8 ASP O 1 12 MET N 2.900 2.400 3.400 2.831 2.685 3.233 . 0 0 "[ . 1]" 2
6 1 9 LYS O 1 13 TYR N 2.900 2.400 3.400 3.072 2.967 3.156 . 0 0 "[ . 1]" 2
7 1 10 GLU O 1 14 PHE N 2.900 2.400 3.400 3.141 3.035 3.264 . 0 0 "[ . 1]" 2
8 1 11 CYS O 1 15 CYS N 2.900 2.400 3.400 2.820 2.602 2.955 . 0 0 "[ . 1]" 2
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