NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
394580 |
1rfh   |
6059 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1rfh
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 373
_Distance_constraint_stats_list.Viol_count 680
_Distance_constraint_stats_list.Viol_total 1785.709
_Distance_constraint_stats_list.Viol_max 3.011
_Distance_constraint_stats_list.Viol_rms 0.1487
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0109
_Distance_constraint_stats_list.Viol_average_violations_only 0.1250
_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 10 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 11 HIS 0.078 0.009 11 0 "[ . 1 . 2 ]"
1 12 ARG 0.145 0.018 8 0 "[ . 1 . 2 ]"
1 13 PHE 0.923 0.221 12 0 "[ . 1 . 2 ]"
1 14 VAL 0.674 0.047 17 0 "[ . 1 . 2 ]"
1 15 GLU 0.411 0.034 13 0 "[ . 1 . 2 ]"
1 16 LEU 0.151 0.037 10 0 "[ . 1 . 2 ]"
1 17 ALA 0.117 0.037 10 0 "[ . 1 . 2 ]"
1 18 LEU 0.003 0.003 19 0 "[ . 1 . 2 ]"
1 21 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 22 PRO 0.544 0.026 8 0 "[ . 1 . 2 ]"
1 23 GLY 2.652 0.096 14 0 "[ . 1 . 2 ]"
1 24 TRP 2.307 0.096 14 0 "[ . 1 . 2 ]"
1 25 CYS 0.193 0.025 13 0 "[ . 1 . 2 ]"
1 26 ASP 0.890 0.077 16 0 "[ . 1 . 2 ]"
1 27 LEU 4.441 0.182 8 0 "[ . 1 . 2 ]"
1 28 CYS 3.447 0.182 8 0 "[ . 1 . 2 ]"
1 29 GLY 0.004 0.004 9 0 "[ . 1 . 2 ]"
1 30 ARG 0.095 0.009 12 0 "[ . 1 . 2 ]"
1 31 GLU 0.086 0.013 4 0 "[ . 1 . 2 ]"
1 32 VAL 2.908 0.085 12 0 "[ . 1 . 2 ]"
1 33 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 34 ARG 0.196 0.037 8 0 "[ . 1 . 2 ]"
1 35 GLN 0.220 0.035 5 0 "[ . 1 . 2 ]"
1 36 ALA 0.598 0.085 12 0 "[ . 1 . 2 ]"
1 37 LEU 1.022 0.136 16 0 "[ . 1 . 2 ]"
1 38 ARG 1.416 0.136 16 0 "[ . 1 . 2 ]"
1 39 CYS 0.790 0.051 19 0 "[ . 1 . 2 ]"
1 40 ALA 0.397 0.025 3 0 "[ . 1 . 2 ]"
1 41 ASN 0.175 0.038 19 0 "[ . 1 . 2 ]"
1 42 CYS 1.782 0.539 13 1 "[ . 1 + . 2 ]"
1 43 LYS 0.118 0.038 19 0 "[ . 1 . 2 ]"
1 44 PHE 1.907 0.100 17 0 "[ . 1 . 2 ]"
1 45 THR 0.488 0.060 19 0 "[ . 1 . 2 ]"
1 46 CYS 0.828 0.098 7 0 "[ . 1 . 2 ]"
1 47 HIS 1.777 0.049 16 0 "[ . 1 . 2 ]"
1 49 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 50 CYS 0.020 0.009 19 0 "[ . 1 . 2 ]"
1 51 ARG 0.014 0.004 19 0 "[ . 1 . 2 ]"
1 52 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 53 LEU 0.017 0.004 19 0 "[ . 1 . 2 ]"
1 54 ILE 0.642 0.221 12 0 "[ . 1 . 2 ]"
1 55 GLN 0.007 0.003 7 0 "[ . 1 . 2 ]"
1 56 LEU 0.262 0.096 4 0 "[ . 1 . 2 ]"
1 57 ASP 58.206 3.011 9 20 "[ *******+********-***]"
1 58 CYS 10.124 0.822 15 4 "[ . * * + -2 ]"
1 59 ARG 68.993 3.011 9 20 "[ *******+***-********]"
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 10 GLY HA2 1 11 HIS H 4.000 . 5.500 3.043 2.137 3.568 . 0 0 "[ . 1 . 2 ]" 1
2 1 10 GLY HA3 1 11 HIS H 4.000 . 5.500 2.333 2.138 3.274 . 0 0 "[ . 1 . 2 ]" 1
3 1 10 GLY H 1 11 HIS H 4.000 . 5.500 4.048 2.690 4.638 . 0 0 "[ . 1 . 2 ]" 1
4 1 11 HIS HD2 1 13 PHE HZ 2.500 . 2.900 2.774 2.136 2.909 0.009 11 0 "[ . 1 . 2 ]" 1
5 1 11 HIS H 1 12 ARG H 4.000 . 5.500 4.575 4.467 4.640 . 0 0 "[ . 1 . 2 ]" 1
6 1 12 ARG H 1 41 ASN HD22 4.000 . 5.500 4.281 3.586 5.021 . 0 0 "[ . 1 . 2 ]" 1
7 1 12 ARG H 1 39 CYS HA 4.000 . 5.500 3.899 3.709 4.055 . 0 0 "[ . 1 . 2 ]" 1
8 1 11 HIS HA 1 12 ARG H 3.000 . 4.200 2.203 2.142 2.339 . 0 0 "[ . 1 . 2 ]" 1
9 1 11 HIS HB3 1 12 ARG H 3.000 . 4.200 3.128 2.597 3.573 . 0 0 "[ . 1 . 2 ]" 1
10 1 11 HIS HB2 1 12 ARG H 4.000 . 5.500 4.150 3.656 4.471 . 0 0 "[ . 1 . 2 ]" 1
11 1 12 ARG H 1 13 PHE QD 4.000 . 5.500 4.405 3.717 4.929 . 0 0 "[ . 1 . 2 ]" 1
12 1 12 ARG H 1 40 ALA H 4.000 . 5.500 5.478 5.294 5.513 0.013 3 0 "[ . 1 . 2 ]" 1
13 1 12 ARG H 1 41 ASN H 4.000 . 5.500 4.219 4.051 4.466 . 0 0 "[ . 1 . 2 ]" 1
14 1 12 ARG H 1 41 ASN HD21 4.000 . 5.500 2.949 2.325 3.784 . 0 0 "[ . 1 . 2 ]" 1
15 1 12 ARG H 1 13 PHE H 3.000 . 4.200 2.323 2.176 2.609 . 0 0 "[ . 1 . 2 ]" 1
16 1 12 ARG HA 1 13 PHE H 3.000 . 4.200 3.542 3.518 3.560 . 0 0 "[ . 1 . 2 ]" 1
17 1 13 PHE HA 1 39 CYS HA 3.000 . 4.200 2.079 1.960 2.357 . 0 0 "[ . 1 . 2 ]" 1
18 1 12 ARG HG3 1 13 PHE H 2.500 . 2.900 2.113 1.971 2.500 . 0 0 "[ . 1 . 2 ]" 1
19 1 12 ARG HG2 1 13 PHE H 2.500 . 2.900 2.402 1.995 2.858 . 0 0 "[ . 1 . 2 ]" 1
20 1 14 VAL H 1 38 ARG H 3.000 . 4.200 2.875 2.253 3.134 . 0 0 "[ . 1 . 2 ]" 1
21 1 14 VAL H 1 39 CYS HA 3.000 . 4.200 3.005 2.871 3.313 . 0 0 "[ . 1 . 2 ]" 1
22 1 14 VAL H 1 37 LEU HA 4.000 . 5.500 4.359 3.737 4.697 . 0 0 "[ . 1 . 2 ]" 1
23 1 14 VAL H 1 39 CYS H 4.000 . 5.500 4.135 3.991 4.206 . 0 0 "[ . 1 . 2 ]" 1
24 1 14 VAL H 1 39 CYS HB3 4.000 . 5.500 5.520 5.509 5.547 0.047 17 0 "[ . 1 . 2 ]" 1
25 1 14 VAL H 1 38 ARG HA 4.000 . 5.500 4.225 3.877 4.367 . 0 0 "[ . 1 . 2 ]" 1
26 1 13 PHE H 1 14 VAL H 3.000 . 4.200 3.656 3.435 3.941 . 0 0 "[ . 1 . 2 ]" 1
27 1 13 PHE HA 1 14 VAL H 3.000 . 4.200 2.181 2.131 2.267 . 0 0 "[ . 1 . 2 ]" 1
28 1 13 PHE QB 1 14 VAL H 3.000 . 4.200 3.592 3.262 3.778 . 0 0 "[ . 1 . 2 ]" 1
29 1 13 PHE QD 1 14 VAL H 4.000 . 5.500 4.012 3.537 4.452 . 0 0 "[ . 1 . 2 ]" 1
30 1 14 VAL H 1 37 LEU MD2 4.000 . 5.500 4.380 3.818 5.415 . 0 0 "[ . 1 . 2 ]" 1
31 1 14 VAL H 1 15 GLU H 4.000 . 5.500 4.285 4.119 4.431 . 0 0 "[ . 1 . 2 ]" 1
32 1 14 VAL H 1 15 GLU HA 4.000 . 5.500 5.103 4.806 5.273 . 0 0 "[ . 1 . 2 ]" 1
33 1 14 VAL HA 1 15 GLU H 2.500 . 2.900 2.151 2.134 2.166 . 0 0 "[ . 1 . 2 ]" 1
34 1 15 GLU H 1 38 ARG H 4.000 . 5.500 4.410 4.115 4.600 . 0 0 "[ . 1 . 2 ]" 1
35 1 15 GLU H 1 16 LEU H 4.000 . 5.500 4.540 4.373 4.618 . 0 0 "[ . 1 . 2 ]" 1
36 1 15 GLU H 1 37 LEU HA 4.000 . 5.500 4.265 3.813 4.627 . 0 0 "[ . 1 . 2 ]" 1
37 1 14 VAL HB 1 15 GLU H 3.000 . 4.200 3.944 3.429 4.234 0.034 13 0 "[ . 1 . 2 ]" 1
38 1 15 GLU H 1 37 LEU MD2 3.000 . 4.200 3.341 2.717 4.187 . 0 0 "[ . 1 . 2 ]" 1
39 1 15 GLU H 1 37 LEU HG 4.000 . 5.500 5.461 5.017 5.518 0.018 8 0 "[ . 1 . 2 ]" 1
40 1 14 VAL QG 1 15 GLU H 3.000 . 4.200 3.273 2.738 3.717 . 0 0 "[ . 1 . 2 ]" 1
41 1 15 GLU HA 1 37 LEU MD2 3.000 . 4.200 2.952 2.127 3.937 . 0 0 "[ . 1 . 2 ]" 1
42 1 15 GLU HA 1 37 LEU HA 3.000 . 4.200 2.603 1.979 2.924 . 0 0 "[ . 1 . 2 ]" 1
43 1 15 GLU HA 1 37 LEU HG 4.000 . 5.500 3.981 3.522 5.090 . 0 0 "[ . 1 . 2 ]" 1
44 1 15 GLU HA 1 16 LEU HA 4.000 . 5.500 4.373 4.346 4.415 . 0 0 "[ . 1 . 2 ]" 1
45 1 16 LEU H 1 37 LEU HA 3.000 . 4.200 3.800 3.174 4.142 . 0 0 "[ . 1 . 2 ]" 1
46 1 16 LEU H 1 37 LEU H 4.000 . 5.500 5.302 4.875 5.428 . 0 0 "[ . 1 . 2 ]" 1
47 1 16 LEU H 1 36 ALA HA 4.000 . 5.500 5.146 4.838 5.280 . 0 0 "[ . 1 . 2 ]" 1
48 1 16 LEU H 1 38 ARG H 4.000 . 5.500 4.162 3.867 4.629 . 0 0 "[ . 1 . 2 ]" 1
49 1 16 LEU H 1 36 ALA H 3.000 . 4.200 4.077 3.670 4.204 0.004 18 0 "[ . 1 . 2 ]" 1
50 1 15 GLU QB 1 16 LEU H 3.000 . 4.200 3.270 2.907 3.813 . 0 0 "[ . 1 . 2 ]" 1
51 1 15 GLU HA 1 16 LEU H 3.000 . 4.200 2.162 2.137 2.213 . 0 0 "[ . 1 . 2 ]" 1
52 1 15 GLU QG 1 16 LEU H 3.000 . 4.200 3.805 2.840 4.212 0.012 19 0 "[ . 1 . 2 ]" 1
53 1 15 GLU QB 1 16 LEU HA 4.000 . 5.500 4.542 4.248 4.853 . 0 0 "[ . 1 . 2 ]" 1
54 1 16 LEU H 1 17 ALA H 4.000 . 5.500 4.411 4.163 4.614 . 0 0 "[ . 1 . 2 ]" 1
55 1 17 ALA H 1 18 LEU H 4.000 . 5.500 4.133 2.794 4.606 . 0 0 "[ . 1 . 2 ]" 1
56 1 16 LEU MD1 1 17 ALA H 3.000 . 4.200 3.379 2.528 4.237 0.037 10 0 "[ . 1 . 2 ]" 1
57 1 17 ALA HA 1 35 GLN QG 4.000 . 5.500 3.967 2.808 5.227 . 0 0 "[ . 1 . 2 ]" 1
58 1 17 ALA HA 1 18 LEU H 3.000 . 4.200 2.301 2.140 3.037 . 0 0 "[ . 1 . 2 ]" 1
59 1 18 LEU MD2 1 23 GLY HA3 4.000 . 5.500 3.847 2.301 5.040 . 0 0 "[ . 1 . 2 ]" 1
60 1 18 LEU MD2 1 23 GLY HA2 4.000 . 5.500 4.517 3.008 5.503 0.003 19 0 "[ . 1 . 2 ]" 1
61 1 16 LEU MD1 1 18 LEU MD1 4.000 . 5.500 4.171 2.870 5.355 . 0 0 "[ . 1 . 2 ]" 1
62 1 21 GLY H 1 22 PRO QD 4.000 . 5.500 4.030 3.064 4.422 . 0 0 "[ . 1 . 2 ]" 1
63 1 23 GLY H 1 32 VAL H 3.000 . 5.000 3.270 3.135 3.473 . 0 0 "[ . 1 . 2 ]" 1
64 1 23 GLY H 1 33 LEU HA 4.000 . 5.500 5.137 4.919 5.416 . 0 0 "[ . 1 . 2 ]" 1
65 1 22 PRO HA 1 23 GLY H 2.500 . 2.900 2.427 2.229 2.557 . 0 0 "[ . 1 . 2 ]" 1
66 1 23 GLY H 1 31 GLU HA 4.000 . 5.500 4.283 3.966 4.615 . 0 0 "[ . 1 . 2 ]" 1
67 1 23 GLY H 1 32 VAL HA 4.000 . 5.500 5.515 5.401 5.542 0.042 21 0 "[ . 1 . 2 ]" 1
68 1 22 PRO HB2 1 23 GLY H 3.000 . 4.500 2.793 2.475 3.185 . 0 0 "[ . 1 . 2 ]" 1
69 1 23 GLY H 1 32 VAL HB 4.000 . 5.500 5.528 5.509 5.550 0.050 13 0 "[ . 1 . 2 ]" 1
70 1 23 GLY H 1 24 TRP QB 4.000 . 5.500 5.573 5.528 5.596 0.096 14 0 "[ . 1 . 2 ]" 1
71 1 23 GLY H 1 32 VAL MG2 4.000 . 5.500 2.651 2.564 2.775 . 0 0 "[ . 1 . 2 ]" 1
72 1 23 GLY H 1 32 VAL MG1 4.000 . 5.500 4.674 4.393 4.842 . 0 0 "[ . 1 . 2 ]" 1
73 1 22 PRO QG 1 23 GLY H 3.000 . 4.500 4.234 4.053 4.450 . 0 0 "[ . 1 . 2 ]" 1
74 1 22 PRO QD 1 23 GLY H 4.000 . 5.500 4.907 4.780 5.000 . 0 0 "[ . 1 . 2 ]" 1
75 1 23 GLY H 1 24 TRP H 4.000 . 5.500 4.284 3.723 4.328 . 0 0 "[ . 1 . 2 ]" 1
76 1 23 GLY H 1 24 TRP HA 4.000 . 5.500 4.598 4.421 4.647 . 0 0 "[ . 1 . 2 ]" 1
77 1 24 TRP H 1 32 VAL H 4.000 . 5.500 4.439 4.269 4.572 . 0 0 "[ . 1 . 2 ]" 1
78 1 24 TRP H 1 25 CYS H 4.000 . 5.500 4.269 4.224 4.385 . 0 0 "[ . 1 . 2 ]" 1
79 1 23 GLY HA3 1 24 TRP H 3.000 . 4.200 3.069 2.985 3.454 . 0 0 "[ . 1 . 2 ]" 1
80 1 23 GLY HA2 1 24 TRP H 3.000 . 4.200 2.224 2.193 2.264 . 0 0 "[ . 1 . 2 ]" 1
81 1 24 TRP H 1 32 VAL MG2 4.000 . 5.500 3.371 3.127 4.250 . 0 0 "[ . 1 . 2 ]" 1
82 1 24 TRP H 1 32 VAL MG1 4.000 . 5.500 3.855 3.683 4.411 . 0 0 "[ . 1 . 2 ]" 1
83 1 24 TRP HA 1 32 VAL MG1 4.000 . 5.500 2.879 2.587 3.342 . 0 0 "[ . 1 . 2 ]" 1
84 1 24 TRP HA 1 31 GLU HB3 4.000 . 5.500 5.060 4.619 5.512 0.012 9 0 "[ . 1 . 2 ]" 1
85 1 24 TRP HA 1 31 GLU HB2 4.000 . 5.500 5.103 4.038 5.508 0.008 14 0 "[ . 1 . 2 ]" 1
86 1 24 TRP HA 1 31 GLU HA 2.500 . 2.900 2.529 1.977 2.698 . 0 0 "[ . 1 . 2 ]" 1
87 1 23 GLY HA2 1 24 TRP HE1 4.000 . 5.500 5.238 4.831 5.510 0.010 4 0 "[ . 1 . 2 ]" 1
88 1 23 GLY HA2 1 24 TRP HD1 4.000 . 5.500 2.978 2.669 3.424 . 0 0 "[ . 1 . 2 ]" 1
89 1 22 PRO HB3 1 24 TRP HE1 3.000 . 4.200 4.214 4.201 4.226 0.026 8 0 "[ . 1 . 2 ]" 1
90 1 22 PRO QG 1 24 TRP HE1 3.000 . 4.200 3.865 3.129 4.217 0.017 12 0 "[ . 1 . 2 ]" 1
91 1 24 TRP HE1 1 31 GLU HA 4.000 . 5.500 4.796 4.423 5.513 0.013 4 0 "[ . 1 . 2 ]" 1
92 1 24 TRP H 1 25 CYS HA 4.000 . 5.500 5.017 4.960 5.473 . 0 0 "[ . 1 . 2 ]" 1
93 1 24 TRP HE3 1 31 GLU HA 4.000 . 5.500 5.343 4.384 5.505 0.005 13 0 "[ . 1 . 2 ]" 1
94 1 25 CYS H 1 30 ARG H 3.000 . 4.200 4.118 3.618 4.208 0.008 20 0 "[ . 1 . 2 ]" 1
95 1 25 CYS H 1 26 ASP H 4.000 . 5.500 4.122 4.045 4.182 . 0 0 "[ . 1 . 2 ]" 1
96 1 25 CYS H 1 31 GLU H 4.000 . 5.500 4.955 4.662 5.146 . 0 0 "[ . 1 . 2 ]" 1
97 1 25 CYS H 1 28 CYS H 4.000 . 5.500 5.249 5.163 5.382 . 0 0 "[ . 1 . 2 ]" 1
98 1 25 CYS H 1 46 CYS HA 4.000 . 5.500 5.479 5.299 5.525 0.025 13 0 "[ . 1 . 2 ]" 1
99 1 25 CYS H 1 32 VAL MG2 4.000 . 5.500 3.815 3.648 4.074 . 0 0 "[ . 1 . 2 ]" 1
100 1 25 CYS H 1 32 VAL MG1 3.000 . 4.200 2.016 1.882 2.236 . 0 0 "[ . 1 . 2 ]" 1
101 1 24 TRP HA 1 25 CYS H 3.000 . 4.200 2.119 2.105 2.138 . 0 0 "[ . 1 . 2 ]" 1
102 1 25 CYS H 1 30 ARG HA 4.000 . 5.500 5.056 4.845 5.176 . 0 0 "[ . 1 . 2 ]" 1
103 1 24 TRP HB3 1 25 CYS H 3.000 . 4.200 3.578 3.526 3.666 . 0 0 "[ . 1 . 2 ]" 1
104 1 24 TRP HB2 1 25 CYS H 4.000 . 5.500 4.411 4.371 4.444 . 0 0 "[ . 1 . 2 ]" 1
105 1 24 TRP HE3 1 25 CYS H 4.000 . 5.500 5.294 4.963 5.423 . 0 0 "[ . 1 . 2 ]" 1
106 1 25 CYS H 1 47 HIS HE1 4.000 . 5.500 4.071 3.794 4.319 . 0 0 "[ . 1 . 2 ]" 1
107 1 25 CYS H 1 30 ARG HB2 4.000 . 5.500 4.625 4.419 4.793 . 0 0 "[ . 1 . 2 ]" 1
108 1 25 CYS H 1 29 GLY HA2 4.000 . 5.500 4.662 4.343 4.928 . 0 0 "[ . 1 . 2 ]" 1
109 1 25 CYS H 1 28 CYS HB2 4.000 . 5.500 5.110 4.935 5.368 . 0 0 "[ . 1 . 2 ]" 1
110 1 25 CYS HB3 1 47 HIS HE1 3.000 . 4.500 2.853 2.482 3.302 . 0 0 "[ . 1 . 2 ]" 1
111 1 25 CYS HB2 1 47 HIS HE1 4.000 . 5.500 2.822 2.665 2.961 . 0 0 "[ . 1 . 2 ]" 1
112 1 26 ASP H 1 27 LEU H 3.000 . 4.200 2.838 2.802 2.896 . 0 0 "[ . 1 . 2 ]" 1
113 1 26 ASP H 1 45 THR H 4.000 . 5.500 4.205 3.960 4.463 . 0 0 "[ . 1 . 2 ]" 1
114 1 26 ASP H 1 47 HIS H 4.000 . 5.500 5.529 5.508 5.549 0.049 16 0 "[ . 1 . 2 ]" 1
115 1 26 ASP H 1 46 CYS HA 3.000 . 4.200 3.598 3.490 3.726 . 0 0 "[ . 1 . 2 ]" 1
116 1 25 CYS HA 1 26 ASP H 2.500 . 2.900 2.260 2.212 2.298 . 0 0 "[ . 1 . 2 ]" 1
117 1 25 CYS HB2 1 26 ASP H 4.000 . 5.500 4.570 4.506 4.611 . 0 0 "[ . 1 . 2 ]" 1
118 1 26 ASP H 1 27 LEU HB3 4.000 . 5.500 4.704 4.674 4.735 . 0 0 "[ . 1 . 2 ]" 1
119 1 26 ASP H 1 32 VAL MG2 4.000 . 5.500 5.401 5.090 5.577 0.077 16 0 "[ . 1 . 2 ]" 1
120 1 26 ASP H 1 32 VAL MG1 4.000 . 5.500 4.160 4.034 4.299 . 0 0 "[ . 1 . 2 ]" 1
121 1 26 ASP H 1 29 GLY H 4.000 . 5.500 5.119 4.880 5.201 . 0 0 "[ . 1 . 2 ]" 1
122 1 25 CYS HA 1 27 LEU H 4.000 . 5.000 3.423 3.367 3.556 . 0 0 "[ . 1 . 2 ]" 1
123 1 27 LEU H 1 46 CYS HA 4.000 . 5.500 3.015 2.861 3.212 . 0 0 "[ . 1 . 2 ]" 1
124 1 27 LEU H 1 47 HIS H 4.000 . 5.500 4.617 4.514 4.773 . 0 0 "[ . 1 . 2 ]" 1
125 1 27 LEU H 1 29 GLY H 4.000 . 5.500 4.546 4.262 4.713 . 0 0 "[ . 1 . 2 ]" 1
126 1 27 LEU H 1 46 CYS HB3 4.000 . 5.500 4.022 3.698 4.413 . 0 0 "[ . 1 . 2 ]" 1
127 1 27 LEU MD1 1 44 PHE HZ 4.000 . 5.500 3.524 3.269 3.800 . 0 0 "[ . 1 . 2 ]" 1
128 1 27 LEU MD2 1 44 PHE HZ 4.000 . 5.500 5.499 5.237 5.539 0.039 17 0 "[ . 1 . 2 ]" 1
129 1 27 LEU H 1 28 CYS H 2.500 . 2.900 2.770 2.676 2.883 . 0 0 "[ . 1 . 2 ]" 1
130 1 26 ASP H 1 28 CYS H 4.000 . 5.500 4.711 4.632 4.861 . 0 0 "[ . 1 . 2 ]" 1
131 1 28 CYS H 1 29 GLY H 2.500 . 2.900 2.622 2.476 2.676 . 0 0 "[ . 1 . 2 ]" 1
132 1 25 CYS HA 1 28 CYS H 4.000 . 5.500 4.315 4.186 4.458 . 0 0 "[ . 1 . 2 ]" 1
133 1 27 LEU HB3 1 28 CYS H 2.500 . 2.900 2.603 2.538 2.675 . 0 0 "[ . 1 . 2 ]" 1
134 1 27 LEU HB2 1 28 CYS H 3.000 . 4.200 3.904 3.861 3.939 . 0 0 "[ . 1 . 2 ]" 1
135 1 28 CYS H 1 32 VAL MG1 4.000 . 5.500 5.258 5.102 5.468 . 0 0 "[ . 1 . 2 ]" 1
136 1 27 LEU QD 1 28 CYS H 2.500 . 2.900 3.062 2.946 3.082 0.182 8 0 "[ . 1 . 2 ]" 1
137 1 27 LEU HG 1 28 CYS H 2.500 . 2.900 2.803 2.534 2.913 0.013 4 0 "[ . 1 . 2 ]" 1
138 1 28 CYS H 1 47 HIS HE1 4.000 . 5.500 5.171 4.824 5.484 . 0 0 "[ . 1 . 2 ]" 1
139 1 28 CYS H 1 29 GLY HA2 4.000 . 5.500 4.562 4.513 4.591 . 0 0 "[ . 1 . 2 ]" 1
140 1 28 CYS H 1 47 HIS H 4.000 . 5.500 4.815 4.744 4.909 . 0 0 "[ . 1 . 2 ]" 1
141 1 29 GLY H 1 30 ARG H 2.500 . 2.900 2.000 1.874 2.086 . 0 0 "[ . 1 . 2 ]" 1
142 1 28 CYS HA 1 29 GLY H 3.000 . 4.800 3.571 3.565 3.573 . 0 0 "[ . 1 . 2 ]" 1
143 1 28 CYS HB3 1 29 GLY H 4.000 . 5.500 3.407 3.301 3.671 . 0 0 "[ . 1 . 2 ]" 1
144 1 28 CYS HB2 1 29 GLY H 2.500 . 2.900 2.015 1.960 2.300 . 0 0 "[ . 1 . 2 ]" 1
145 1 27 LEU HB3 1 29 GLY H 4.000 . 5.500 5.086 4.847 5.203 . 0 0 "[ . 1 . 2 ]" 1
146 1 27 LEU QD 1 29 GLY H 4.000 . 5.500 4.879 4.766 4.933 . 0 0 "[ . 1 . 2 ]" 1
147 1 27 LEU HG 1 29 GLY H 4.000 . 5.500 5.181 4.866 5.318 . 0 0 "[ . 1 . 2 ]" 1
148 1 29 GLY H 1 32 VAL MG1 4.000 . 5.500 4.888 4.763 5.113 . 0 0 "[ . 1 . 2 ]" 1
149 1 29 GLY H 1 30 ARG HE 4.000 . 5.500 4.870 3.959 5.504 0.004 9 0 "[ . 1 . 2 ]" 1
150 1 26 ASP HA 1 29 GLY H 4.000 . 5.500 4.743 4.255 4.895 . 0 0 "[ . 1 . 2 ]" 1
151 1 29 GLY H 1 47 HIS HE1 4.000 . 5.500 4.252 3.853 4.538 . 0 0 "[ . 1 . 2 ]" 1
152 1 30 ARG H 1 31 GLU H 4.000 . 5.500 4.490 4.362 4.574 . 0 0 "[ . 1 . 2 ]" 1
153 1 29 GLY QA 1 30 ARG H 3.000 . 4.000 2.903 2.886 2.919 . 0 0 "[ . 1 . 2 ]" 1
154 1 30 ARG H 1 32 VAL MG1 4.000 . 5.500 4.904 4.443 5.098 . 0 0 "[ . 1 . 2 ]" 1
155 1 24 TRP HA 1 30 ARG H 4.000 . 5.500 5.353 4.837 5.509 0.009 12 0 "[ . 1 . 2 ]" 1
156 1 30 ARG H 1 47 HIS HE1 4.000 . 5.500 3.488 3.200 3.846 . 0 0 "[ . 1 . 2 ]" 1
157 1 31 GLU H 1 32 VAL H 4.000 . 5.500 4.500 4.377 4.562 . 0 0 "[ . 1 . 2 ]" 1
158 1 24 TRP HA 1 31 GLU H 4.000 . 5.500 4.909 4.337 5.057 . 0 0 "[ . 1 . 2 ]" 1
159 1 30 ARG HA 1 31 GLU H 2.500 . 2.900 2.647 2.536 2.752 . 0 0 "[ . 1 . 2 ]" 1
160 1 30 ARG HB3 1 31 GLU H 2.500 . 2.900 2.018 1.975 2.181 . 0 0 "[ . 1 . 2 ]" 1
161 1 30 ARG QD 1 31 GLU H 4.000 . 5.500 4.017 3.073 4.906 . 0 0 "[ . 1 . 2 ]" 1
162 1 31 GLU H 1 32 VAL MG1 4.000 . 5.500 4.905 4.558 5.081 . 0 0 "[ . 1 . 2 ]" 1
163 1 30 ARG HB2 1 31 GLU H 4.000 . 5.500 3.102 2.697 3.458 . 0 0 "[ . 1 . 2 ]" 1
164 1 31 GLU H 1 47 HIS HE1 4.000 . 5.500 4.518 4.081 4.797 . 0 0 "[ . 1 . 2 ]" 1
165 1 32 VAL H 1 33 LEU H 4.000 . 5.500 4.439 4.206 4.579 . 0 0 "[ . 1 . 2 ]" 1
166 1 31 GLU HA 1 32 VAL H 2.500 . 2.900 2.164 2.132 2.202 . 0 0 "[ . 1 . 2 ]" 1
167 1 22 PRO HA 1 32 VAL H 4.000 . 5.500 5.483 5.377 5.521 0.021 19 0 "[ . 1 . 2 ]" 1
168 1 23 GLY HA2 1 32 VAL H 4.000 . 5.500 4.598 4.495 4.690 . 0 0 "[ . 1 . 2 ]" 1
169 1 24 TRP HA 1 32 VAL H 2.500 . 2.900 2.896 2.761 2.935 0.035 19 0 "[ . 1 . 2 ]" 1
170 1 24 TRP QB 1 32 VAL H 4.000 . 5.500 4.923 4.818 4.962 . 0 0 "[ . 1 . 2 ]" 1
171 1 31 GLU HB3 1 32 VAL H 3.000 . 4.200 3.748 3.040 4.205 0.005 21 0 "[ . 1 . 2 ]" 1
172 1 31 GLU HB2 1 32 VAL H 4.000 . 5.500 3.959 3.032 4.559 . 0 0 "[ . 1 . 2 ]" 1
173 1 32 VAL H 1 33 LEU HA 4.000 . 5.500 5.149 4.973 5.359 . 0 0 "[ . 1 . 2 ]" 1
174 1 32 VAL H 1 47 HIS HE1 4.000 . 5.500 5.328 4.959 5.505 0.005 7 0 "[ . 1 . 2 ]" 1
175 1 32 VAL H 1 47 HIS HD2 4.000 . 5.500 4.957 4.523 5.439 . 0 0 "[ . 1 . 2 ]" 1
176 1 33 LEU H 1 34 ARG H 4.000 . 5.500 2.473 2.199 2.697 . 0 0 "[ . 1 . 2 ]" 1
177 1 32 VAL HA 1 33 LEU H 3.000 . 4.000 2.154 2.132 2.252 . 0 0 "[ . 1 . 2 ]" 1
178 1 32 VAL HB 1 33 LEU H 4.000 . 5.500 3.340 2.815 3.772 . 0 0 "[ . 1 . 2 ]" 1
179 1 32 VAL MG1 1 33 LEU H 4.000 . 5.500 4.110 3.899 4.186 . 0 0 "[ . 1 . 2 ]" 1
180 1 32 VAL MG2 1 33 LEU H 4.000 . 5.000 3.914 3.707 4.129 . 0 0 "[ . 1 . 2 ]" 1
181 1 33 LEU H 1 47 HIS HD2 4.000 . 5.500 3.293 2.877 3.620 . 0 0 "[ . 1 . 2 ]" 1
182 1 33 LEU H 1 34 ARG HB2 4.000 . 5.500 4.395 4.174 4.942 . 0 0 "[ . 1 . 2 ]" 1
183 1 33 LEU HA 1 34 ARG H 3.000 . 4.200 3.554 3.490 3.572 . 0 0 "[ . 1 . 2 ]" 1
184 1 32 VAL MG1 1 34 ARG H 4.000 . 5.500 5.270 4.843 5.537 0.037 8 0 "[ . 1 . 2 ]" 1
185 1 33 LEU MD1 1 34 ARG H 4.000 . 5.000 3.760 2.650 4.501 . 0 0 "[ . 1 . 2 ]" 1
186 1 34 ARG H 1 35 GLN H 4.000 . 5.500 4.571 4.494 4.615 . 0 0 "[ . 1 . 2 ]" 1
187 1 35 GLN H 1 36 ALA H 4.000 . 5.500 4.216 4.126 4.440 . 0 0 "[ . 1 . 2 ]" 1
188 1 35 GLN H 1 36 ALA MB 4.000 . 5.500 5.499 5.435 5.535 0.035 5 0 "[ . 1 . 2 ]" 1
189 1 34 ARG HA 1 35 GLN H 4.000 . 5.500 2.522 2.381 2.719 . 0 0 "[ . 1 . 2 ]" 1
190 1 18 LEU QD 1 35 GLN H 4.000 . 5.500 4.224 2.650 5.398 . 0 0 "[ . 1 . 2 ]" 1
191 1 34 ARG QG 1 35 GLN H 4.000 . 5.500 3.019 1.908 3.923 . 0 0 "[ . 1 . 2 ]" 1
192 1 35 GLN QB 1 36 ALA H 3.000 . 4.800 3.742 3.488 3.916 . 0 0 "[ . 1 . 2 ]" 1
193 1 35 GLN HA 1 36 ALA H 3.000 . 4.200 2.214 2.138 2.265 . 0 0 "[ . 1 . 2 ]" 1
194 1 18 LEU QD 1 36 ALA H 3.000 . 4.200 2.784 1.948 4.196 . 0 0 "[ . 1 . 2 ]" 1
195 1 35 GLN QG 1 36 ALA H 3.000 . 4.800 4.131 3.557 4.581 . 0 0 "[ . 1 . 2 ]" 1
196 1 36 ALA H 1 37 LEU H 4.000 . 5.500 4.615 4.574 4.646 . 0 0 "[ . 1 . 2 ]" 1
197 1 32 VAL MG1 1 36 ALA MB 4.000 . 5.500 2.616 2.086 2.870 . 0 0 "[ . 1 . 2 ]" 1
198 1 32 VAL MG2 1 36 ALA MB 3.000 . 4.200 1.907 1.715 2.096 0.085 12 0 "[ . 1 . 2 ]" 1
199 1 32 VAL MG1 1 36 ALA HA 4.000 . 5.500 4.144 3.899 4.393 . 0 0 "[ . 1 . 2 ]" 1
200 1 32 VAL MG2 1 36 ALA HA 3.000 . 4.200 3.984 3.542 4.214 0.014 8 0 "[ . 1 . 2 ]" 1
201 1 37 LEU H 1 46 CYS H 3.000 . 4.200 3.414 3.258 3.614 . 0 0 "[ . 1 . 2 ]" 1
202 1 37 LEU H 1 47 HIS H 4.000 . 5.500 5.182 5.022 5.361 . 0 0 "[ . 1 . 2 ]" 1
203 1 15 GLU HA 1 37 LEU H 4.000 . 5.500 4.931 4.372 5.247 . 0 0 "[ . 1 . 2 ]" 1
204 1 36 ALA HA 1 37 LEU H 2.500 . 2.900 2.225 2.193 2.323 . 0 0 "[ . 1 . 2 ]" 1
205 1 37 LEU H 1 38 ARG H 4.000 . 5.500 4.341 4.269 4.407 . 0 0 "[ . 1 . 2 ]" 1
206 1 37 LEU H 1 45 THR HA 4.000 . 5.500 4.205 4.032 4.638 . 0 0 "[ . 1 . 2 ]" 1
207 1 36 ALA MB 1 37 LEU H 2.500 . 2.900 2.820 2.609 2.904 0.004 21 0 "[ . 1 . 2 ]" 1
208 1 32 VAL MG1 1 37 LEU H 4.000 . 5.500 5.097 4.761 5.308 . 0 0 "[ . 1 . 2 ]" 1
209 1 37 LEU H 1 46 CYS HB3 4.000 . 5.500 5.482 5.232 5.519 0.019 9 0 "[ . 1 . 2 ]" 1
210 1 13 PHE QD 1 37 LEU MD1 4.000 . 5.500 3.739 3.391 4.191 . 0 0 "[ . 1 . 2 ]" 1
211 1 13 PHE QD 1 37 LEU MD2 4.000 . 5.500 3.549 3.098 4.824 . 0 0 "[ . 1 . 2 ]" 1
212 1 37 LEU HA 1 38 ARG H 2.500 . 2.900 2.148 2.137 2.164 . 0 0 "[ . 1 . 2 ]" 1
213 1 15 GLU HA 1 38 ARG H 3.000 . 4.200 3.443 2.988 3.786 . 0 0 "[ . 1 . 2 ]" 1
214 1 38 ARG H 1 46 CYS H 4.000 . 5.500 4.772 4.514 4.994 . 0 0 "[ . 1 . 2 ]" 1
215 1 38 ARG H 1 45 THR HA 4.000 . 5.000 3.687 3.544 3.878 . 0 0 "[ . 1 . 2 ]" 1
216 1 37 LEU HB2 1 38 ARG H 4.000 . 5.500 4.391 4.020 4.499 . 0 0 "[ . 1 . 2 ]" 1
217 1 13 PHE HB2 1 38 ARG H 4.000 . 5.500 5.528 5.516 5.552 0.052 8 0 "[ . 1 . 2 ]" 1
218 1 13 PHE HB3 1 38 ARG H 4.000 . 5.500 3.995 3.943 4.108 . 0 0 "[ . 1 . 2 ]" 1
219 1 14 VAL HB 1 38 ARG H 4.000 . 5.500 4.298 3.395 5.019 . 0 0 "[ . 1 . 2 ]" 1
220 1 38 ARG HA 1 45 THR HA 3.000 . 4.200 1.820 1.767 1.887 0.033 19 0 "[ . 1 . 2 ]" 1
221 1 37 LEU MD2 1 38 ARG H 3.000 . 4.200 3.830 3.350 4.336 0.136 16 0 "[ . 1 . 2 ]" 1
222 1 38 ARG H 1 40 ALA H 4.000 . 5.500 5.384 5.309 5.512 0.012 12 0 "[ . 1 . 2 ]" 1
223 1 13 PHE HD1 1 38 ARG H 4.000 . 5.500 3.735 3.393 4.326 . 0 0 "[ . 1 . 2 ]" 1
224 1 39 CYS H 1 40 ALA H 4.000 . 5.500 3.909 3.876 4.001 . 0 0 "[ . 1 . 2 ]" 1
225 1 39 CYS H 1 42 CYS H 4.000 . 5.500 5.495 5.412 5.545 0.045 19 0 "[ . 1 . 2 ]" 1
226 1 38 ARG H 1 39 CYS H 4.000 . 5.500 4.150 4.109 4.266 . 0 0 "[ . 1 . 2 ]" 1
227 1 39 CYS H 1 46 CYS H 4.000 . 5.500 4.125 3.936 4.311 . 0 0 "[ . 1 . 2 ]" 1
228 1 39 CYS H 1 44 PHE H 3.000 . 4.200 3.506 3.374 3.872 . 0 0 "[ . 1 . 2 ]" 1
229 1 13 PHE HB3 1 39 CYS H 4.000 . 5.500 4.882 4.441 5.218 . 0 0 "[ . 1 . 2 ]" 1
230 1 38 ARG HA 1 39 CYS H 2.500 . 2.900 2.186 2.155 2.200 . 0 0 "[ . 1 . 2 ]" 1
231 1 39 CYS H 1 45 THR HA 4.000 . 5.500 3.694 3.539 3.803 . 0 0 "[ . 1 . 2 ]" 1
232 1 13 PHE HA 1 39 CYS H 4.000 . 5.500 3.216 2.971 3.424 . 0 0 "[ . 1 . 2 ]" 1
233 1 13 PHE QE 1 39 CYS H 4.000 . 5.500 3.233 2.622 3.966 . 0 0 "[ . 1 . 2 ]" 1
234 1 13 PHE QD 1 39 CYS H 4.000 . 5.500 2.637 2.250 2.943 . 0 0 "[ . 1 . 2 ]" 1
235 1 39 CYS H 1 44 PHE QD 4.000 . 5.500 4.685 4.585 4.859 . 0 0 "[ . 1 . 2 ]" 1
236 1 38 ARG HB2 1 39 CYS H 4.000 . 5.500 4.499 4.219 4.581 . 0 0 "[ . 1 . 2 ]" 1
237 1 39 CYS H 1 44 PHE HB2 4.000 . 5.500 5.482 5.379 5.551 0.051 19 0 "[ . 1 . 2 ]" 1
238 1 37 LEU HB2 1 39 CYS H 4.000 . 5.500 5.341 4.972 5.503 0.003 7 0 "[ . 1 . 2 ]" 1
239 1 39 CYS H 1 43 LYS H 4.000 . 5.500 5.000 4.870 5.200 . 0 0 "[ . 1 . 2 ]" 1
240 1 11 HIS HD2 1 39 CYS HB3 4.000 . 5.500 5.175 2.932 5.506 0.006 8 0 "[ . 1 . 2 ]" 1
241 1 11 HIS HD2 1 39 CYS HB2 4.000 . 5.500 4.756 2.765 5.127 . 0 0 "[ . 1 . 2 ]" 1
242 1 11 HIS HB3 1 39 CYS HB3 4.000 . 5.500 4.170 3.403 5.159 . 0 0 "[ . 1 . 2 ]" 1
243 1 13 PHE HA 1 40 ALA H 3.000 . 4.200 3.915 3.779 4.160 . 0 0 "[ . 1 . 2 ]" 1
244 1 39 CYS HA 1 40 ALA H 2.500 . 2.900 2.333 2.287 2.358 . 0 0 "[ . 1 . 2 ]" 1
245 1 39 CYS HB3 1 40 ALA H 4.000 . 5.500 4.524 4.503 4.558 . 0 0 "[ . 1 . 2 ]" 1
246 1 39 CYS HB2 1 40 ALA H 4.000 . 5.000 4.564 4.508 4.583 . 0 0 "[ . 1 . 2 ]" 1
247 1 14 VAL QG 1 40 ALA H 3.000 . 4.200 2.791 2.613 3.040 . 0 0 "[ . 1 . 2 ]" 1
248 1 40 ALA H 1 42 CYS H 4.000 . 5.500 4.552 4.495 4.630 . 0 0 "[ . 1 . 2 ]" 1
249 1 38 ARG HB2 1 40 ALA H 4.000 . 5.500 5.445 4.042 5.525 0.025 3 0 "[ . 1 . 2 ]" 1
250 1 40 ALA H 1 41 ASN HB2 4.000 . 5.500 4.649 4.543 4.826 . 0 0 "[ . 1 . 2 ]" 1
251 1 40 ALA H 1 41 ASN H 4.000 . 5.500 2.781 2.733 2.819 . 0 0 "[ . 1 . 2 ]" 1
252 1 41 ASN H 1 42 CYS H 2.500 . 2.900 2.594 2.581 2.622 . 0 0 "[ . 1 . 2 ]" 1
253 1 41 ASN H 1 43 LYS H 4.000 . 5.500 4.191 4.016 4.256 . 0 0 "[ . 1 . 2 ]" 1
254 1 11 HIS HA 1 41 ASN H 4.000 . 5.500 5.236 4.829 5.497 . 0 0 "[ . 1 . 2 ]" 1
255 1 40 ALA MB 1 41 ASN H 3.000 . 4.200 3.193 3.134 3.255 . 0 0 "[ . 1 . 2 ]" 1
256 1 40 ALA HA 1 41 ASN H 3.000 . 4.200 3.370 3.342 3.387 . 0 0 "[ . 1 . 2 ]" 1
257 1 12 ARG QB 1 41 ASN H 4.000 . 5.500 4.917 4.613 5.403 . 0 0 "[ . 1 . 2 ]" 1
258 1 39 CYS HB3 1 41 ASN H 4.000 . 5.500 4.366 4.259 4.450 . 0 0 "[ . 1 . 2 ]" 1
259 1 39 CYS HB2 1 41 ASN H 4.000 . 5.500 4.539 4.438 4.611 . 0 0 "[ . 1 . 2 ]" 1
260 1 12 ARG QB 1 41 ASN HD22 4.000 . 5.500 3.104 2.313 4.124 . 0 0 "[ . 1 . 2 ]" 1
261 1 12 ARG QB 1 41 ASN HD21 4.000 . 5.500 2.858 2.190 3.725 . 0 0 "[ . 1 . 2 ]" 1
262 1 12 ARG HG2 1 41 ASN HD21 4.000 . 5.500 2.808 1.978 3.653 . 0 0 "[ . 1 . 2 ]" 1
263 1 12 ARG QD 1 41 ASN HD21 4.000 . 5.500 3.157 2.085 4.682 . 0 0 "[ . 1 . 2 ]" 1
264 1 12 ARG QD 1 41 ASN HD22 4.000 . 5.500 2.959 2.017 4.576 . 0 0 "[ . 1 . 2 ]" 1
265 1 12 ARG HG2 1 41 ASN HD22 3.000 . 4.200 3.699 3.003 4.218 0.018 8 0 "[ . 1 . 2 ]" 1
266 1 39 CYS HA 1 41 ASN H 4.000 . 5.500 3.159 3.134 3.181 . 0 0 "[ . 1 . 2 ]" 1
267 1 41 ASN HA 1 42 CYS H 4.000 . 5.500 3.465 3.452 3.487 . 0 0 "[ . 1 . 2 ]" 1
268 1 42 CYS H 1 43 LYS H 2.500 . 2.900 2.161 2.013 2.233 . 0 0 "[ . 1 . 2 ]" 1
269 1 42 CYS HA 1 43 LYS H 4.000 . 5.500 3.555 3.533 3.563 . 0 0 "[ . 1 . 2 ]" 1
270 1 42 CYS HB3 1 43 LYS H 3.000 . 4.200 3.947 3.881 3.977 . 0 0 "[ . 1 . 2 ]" 1
271 1 42 CYS HB2 1 43 LYS H 4.000 . 5.500 3.397 3.315 3.724 . 0 0 "[ . 1 . 2 ]" 1
272 1 41 ASN HB3 1 43 LYS H 4.000 . 5.500 4.687 4.287 5.189 . 0 0 "[ . 1 . 2 ]" 1
273 1 41 ASN HB2 1 43 LYS H 4.000 . 5.500 4.597 4.236 5.076 . 0 0 "[ . 1 . 2 ]" 1
274 1 41 ASN HA 1 43 LYS H 4.000 . 5.500 5.488 5.367 5.538 0.038 19 0 "[ . 1 . 2 ]" 1
275 1 43 LYS H 1 44 PHE H 3.000 . 4.200 4.142 4.027 4.199 . 0 0 "[ . 1 . 2 ]" 1
276 1 44 PHE H 1 45 THR H 3.000 . 4.800 4.320 4.307 4.332 . 0 0 "[ . 1 . 2 ]" 1
277 1 42 CYS H 1 44 PHE H 4.000 . 5.500 5.542 5.528 5.559 0.059 8 0 "[ . 1 . 2 ]" 1
278 1 38 ARG HA 1 44 PHE H 4.000 . 5.500 4.484 4.351 4.765 . 0 0 "[ . 1 . 2 ]" 1
279 1 43 LYS HA 1 44 PHE H 3.000 . 4.200 3.087 3.042 3.180 . 0 0 "[ . 1 . 2 ]" 1
280 1 43 LYS HB3 1 44 PHE H 4.000 . 5.000 2.135 1.991 3.354 . 0 0 "[ . 1 . 2 ]" 1
281 1 43 LYS HB2 1 44 PHE H 3.000 . 4.200 2.048 1.964 2.143 . 0 0 "[ . 1 . 2 ]" 1
282 1 43 LYS HG3 1 44 PHE H 4.000 . 5.000 4.102 2.123 4.258 . 0 0 "[ . 1 . 2 ]" 1
283 1 39 CYS HB2 1 44 PHE H 4.000 . 5.500 4.980 4.843 5.506 0.006 19 0 "[ . 1 . 2 ]" 1
284 1 13 PHE HE1 1 44 PHE H 4.000 . 5.500 4.076 3.530 5.135 . 0 0 "[ . 1 . 2 ]" 1
285 1 44 PHE HA 1 45 THR H 3.000 . 4.200 2.781 2.747 2.813 . 0 0 "[ . 1 . 2 ]" 1
286 1 44 PHE HB3 1 45 THR H 4.000 . 5.500 3.195 3.122 3.220 . 0 0 "[ . 1 . 2 ]" 1
287 1 44 PHE HB2 1 45 THR H 4.000 . 5.500 1.795 1.740 1.832 0.060 19 0 "[ . 1 . 2 ]" 1
288 1 44 PHE QD 1 45 THR H 3.000 . 4.200 3.546 3.406 3.639 . 0 0 "[ . 1 . 2 ]" 1
289 1 38 ARG HA 1 45 THR H 4.000 . 5.500 3.491 3.351 3.669 . 0 0 "[ . 1 . 2 ]" 1
290 1 38 ARG HA 1 45 THR HG1 4.000 . 5.500 3.468 2.918 3.960 . 0 0 "[ . 1 . 2 ]" 1
291 1 32 VAL MG1 1 45 THR HG1 4.000 . 5.500 3.776 3.216 4.211 . 0 0 "[ . 1 . 2 ]" 1
292 1 46 CYS H 1 47 HIS H 4.000 . 5.500 4.536 4.521 4.552 . 0 0 "[ . 1 . 2 ]" 1
293 1 36 ALA HA 1 46 CYS H 4.000 . 5.500 5.049 4.885 5.214 . 0 0 "[ . 1 . 2 ]" 1
294 1 38 ARG HA 1 46 CYS H 3.000 . 4.200 3.221 2.878 3.370 . 0 0 "[ . 1 . 2 ]" 1
295 1 45 THR HA 1 46 CYS H 2.500 . 2.900 2.183 2.167 2.191 . 0 0 "[ . 1 . 2 ]" 1
296 1 37 LEU HA 1 46 CYS H 4.000 . 5.500 4.816 4.610 5.063 . 0 0 "[ . 1 . 2 ]" 1
297 1 37 LEU HB3 1 46 CYS H 4.000 . 5.500 4.632 4.301 5.459 . 0 0 "[ . 1 . 2 ]" 1
298 1 45 THR HB 1 46 CYS H 4.000 . 5.000 4.371 4.216 4.478 . 0 0 "[ . 1 . 2 ]" 1
299 1 44 PHE QD 1 46 CYS H 3.000 . 4.200 3.864 3.719 3.977 . 0 0 "[ . 1 . 2 ]" 1
300 1 37 LEU MD1 1 46 CYS H 4.000 . 5.500 5.290 4.975 5.598 0.098 7 0 "[ . 1 . 2 ]" 1
301 1 32 VAL MG1 1 46 CYS H 4.000 . 5.500 5.280 5.051 5.423 . 0 0 "[ . 1 . 2 ]" 1
302 1 45 THR MG 1 46 CYS H 3.000 . 4.200 3.740 3.209 4.254 0.054 18 0 "[ . 1 . 2 ]" 1
303 1 13 PHE QE 1 46 CYS H 4.000 . 5.500 3.821 3.294 5.085 . 0 0 "[ . 1 . 2 ]" 1
304 1 25 CYS HA 1 46 CYS H 4.000 . 5.500 5.011 4.874 5.141 . 0 0 "[ . 1 . 2 ]" 1
305 1 32 VAL MG1 1 46 CYS HA 4.000 . 5.500 3.887 3.762 4.091 . 0 0 "[ . 1 . 2 ]" 1
306 1 46 CYS HA 1 47 HIS H 3.000 . 4.000 2.438 2.376 2.474 . 0 0 "[ . 1 . 2 ]" 1
307 1 36 ALA HA 1 47 HIS H 4.000 . 5.500 5.413 5.135 5.520 0.020 12 0 "[ . 1 . 2 ]" 1
308 1 36 ALA MB 1 47 HIS H 4.000 . 5.500 4.617 4.093 5.113 . 0 0 "[ . 1 . 2 ]" 1
309 1 47 HIS H 1 50 CYS H 4.000 . 5.500 4.315 4.197 4.462 . 0 0 "[ . 1 . 2 ]" 1
310 1 47 HIS H 1 51 ARG H 4.000 . 5.500 4.952 4.806 5.092 . 0 0 "[ . 1 . 2 ]" 1
311 1 32 VAL HB 1 47 HIS H 4.000 . 5.500 5.529 5.511 5.539 0.039 17 0 "[ . 1 . 2 ]" 1
312 1 46 CYS HB3 1 47 HIS H 3.000 . 4.000 3.306 2.344 3.839 . 0 0 "[ . 1 . 2 ]" 1
313 1 46 CYS HB2 1 47 HIS H 3.000 . 4.000 2.733 2.294 3.573 . 0 0 "[ . 1 . 2 ]" 1
314 1 27 LEU HB3 1 47 HIS H 4.000 . 5.500 3.621 3.468 3.896 . 0 0 "[ . 1 . 2 ]" 1
315 1 32 VAL MG1 1 47 HIS H 4.000 . 5.500 3.620 3.462 3.743 . 0 0 "[ . 1 . 2 ]" 1
316 1 27 LEU HG 1 47 HIS H 4.000 . 5.500 5.523 5.511 5.530 0.030 19 0 "[ . 1 . 2 ]" 1
317 1 25 CYS HA 1 47 HIS H 4.000 . 5.500 3.878 3.693 3.985 . 0 0 "[ . 1 . 2 ]" 1
318 1 32 VAL MG1 1 47 HIS HD2 3.000 . 4.200 2.576 2.371 3.041 . 0 0 "[ . 1 . 2 ]" 1
319 1 32 VAL MG2 1 47 HIS HD2 4.000 . 5.500 4.127 3.925 4.528 . 0 0 "[ . 1 . 2 ]" 1
320 1 32 VAL MG1 1 47 HIS HE1 4.000 . 5.500 3.184 3.024 3.374 . 0 0 "[ . 1 . 2 ]" 1
321 1 50 CYS H 1 51 ARG H 4.000 . 5.500 2.507 2.407 2.615 . 0 0 "[ . 1 . 2 ]" 1
322 1 49 GLU H 1 50 CYS H 4.000 . 5.500 2.652 2.576 2.728 . 0 0 "[ . 1 . 2 ]" 1
323 1 49 GLU HA 1 50 CYS H 3.000 . 4.500 3.431 3.384 3.488 . 0 0 "[ . 1 . 2 ]" 1
324 1 49 GLU QB 1 50 CYS H 3.000 . 4.200 3.187 2.886 3.771 . 0 0 "[ . 1 . 2 ]" 1
325 1 47 HIS HB2 1 50 CYS H 4.000 . 5.500 3.061 2.783 3.310 . 0 0 "[ . 1 . 2 ]" 1
326 1 47 HIS HA 1 50 CYS H 4.000 . 5.500 4.361 4.252 4.439 . 0 0 "[ . 1 . 2 ]" 1
327 1 49 GLU QG 1 50 CYS H 3.000 . 4.500 3.990 2.256 4.470 . 0 0 "[ . 1 . 2 ]" 1
328 1 46 CYS HB2 1 50 CYS H 4.000 . 5.500 5.236 4.909 5.509 0.009 19 0 "[ . 1 . 2 ]" 1
329 1 47 HIS HB3 1 50 CYS H 4.000 . 5.500 2.717 2.303 2.980 . 0 0 "[ . 1 . 2 ]" 1
330 1 51 ARG H 1 52 SER H 4.000 . 5.500 2.803 2.601 3.037 . 0 0 "[ . 1 . 2 ]" 1
331 1 50 CYS HA 1 51 ARG H 3.000 . 4.200 3.482 3.449 3.524 . 0 0 "[ . 1 . 2 ]" 1
332 1 50 CYS HB3 1 51 ARG H 4.000 . 5.500 3.530 3.251 3.728 . 0 0 "[ . 1 . 2 ]" 1
333 1 52 SER H 1 53 LEU H 4.000 . 5.500 2.574 2.493 2.695 . 0 0 "[ . 1 . 2 ]" 1
334 1 51 ARG HB2 1 52 SER H 4.000 . 5.500 3.764 3.365 4.028 . 0 0 "[ . 1 . 2 ]" 1
335 1 52 SER H 1 54 ILE H 4.000 . 5.500 4.154 3.965 4.438 . 0 0 "[ . 1 . 2 ]" 1
336 1 53 LEU H 1 54 ILE H 2.500 . 2.900 2.534 2.233 2.741 . 0 0 "[ . 1 . 2 ]" 1
337 1 51 ARG HA 1 53 LEU H 4.000 . 5.000 3.981 3.590 4.351 . 0 0 "[ . 1 . 2 ]" 1
338 1 50 CYS HA 1 53 LEU H 4.000 . 5.500 3.246 3.047 3.773 . 0 0 "[ . 1 . 2 ]" 1
339 1 52 SER HA 1 53 LEU H 3.000 . 4.200 3.453 3.353 3.520 . 0 0 "[ . 1 . 2 ]" 1
340 1 52 SER HB2 1 53 LEU H 4.000 . 5.500 3.578 2.925 4.309 . 0 0 "[ . 1 . 2 ]" 1
341 1 50 CYS HB3 1 53 LEU H 4.000 . 5.500 4.695 4.430 5.054 . 0 0 "[ . 1 . 2 ]" 1
342 1 51 ARG HB2 1 53 LEU H 4.000 . 5.500 5.380 5.197 5.504 0.004 19 0 "[ . 1 . 2 ]" 1
343 1 53 LEU HA 1 54 ILE H 3.000 . 4.200 3.311 3.014 3.485 . 0 0 "[ . 1 . 2 ]" 1
344 1 51 ARG HA 1 54 ILE HB 4.000 . 5.500 3.669 2.787 5.073 . 0 0 "[ . 1 . 2 ]" 1
345 1 54 ILE H 1 55 GLN QG 4.000 . 5.500 4.644 3.662 5.503 0.003 7 0 "[ . 1 . 2 ]" 1
346 1 13 PHE HZ 1 54 ILE MD 3.000 . 4.200 3.174 1.579 4.276 0.221 12 0 "[ . 1 . 2 ]" 1
347 1 13 PHE HZ 1 54 ILE MG 4.000 . 5.500 3.452 2.365 5.125 . 0 0 "[ . 1 . 2 ]" 1
348 1 44 PHE QE 1 54 ILE MD 3.000 . 4.200 3.781 3.187 4.274 0.074 7 0 "[ . 1 . 2 ]" 1
349 1 44 PHE QE 1 54 ILE MG 4.000 . 5.500 4.960 3.961 5.600 0.100 17 0 "[ . 1 . 2 ]" 1
350 1 54 ILE HA 1 55 GLN H 4.000 . 5.500 2.180 2.131 2.195 . 0 0 "[ . 1 . 2 ]" 1
351 1 54 ILE H 1 55 GLN H 4.000 . 5.500 4.119 3.791 4.311 . 0 0 "[ . 1 . 2 ]" 1
352 1 54 ILE MG 1 55 GLN H 4.000 . 5.500 3.367 2.868 4.172 . 0 0 "[ . 1 . 2 ]" 1
353 1 53 LEU HA 1 55 GLN H 4.000 . 5.500 5.127 4.975 5.502 0.002 17 0 "[ . 1 . 2 ]" 1
354 1 56 LEU H 1 57 ASP H 4.000 . 5.500 4.461 4.022 4.639 . 0 0 "[ . 1 . 2 ]" 1
355 1 55 GLN HA 1 56 LEU H 3.000 . 4.200 2.757 2.187 3.468 . 0 0 "[ . 1 . 2 ]" 1
356 1 55 GLN QG 1 56 LEU H 4.000 . 5.500 4.326 2.225 4.792 . 0 0 "[ . 1 . 2 ]" 1
357 1 54 ILE MG 1 56 LEU H 3.000 . 4.200 2.936 1.897 4.270 0.070 17 0 "[ . 1 . 2 ]" 1
358 1 56 LEU QB 1 57 ASP H 3.000 . 4.500 3.154 2.387 3.675 . 0 0 "[ . 1 . 2 ]" 1
359 1 56 LEU QD 1 57 ASP H 4.000 . 5.500 2.847 1.704 3.999 0.096 4 0 "[ . 1 . 2 ]" 1
360 1 57 ASP H 1 58 CYS H 4.000 . 5.500 4.592 4.489 4.629 . 0 0 "[ . 1 . 2 ]" 1
361 1 11 HIS HA 1 58 CYS H 4.000 . 5.500 5.181 4.747 5.502 0.002 8 0 "[ . 1 . 2 ]" 1
362 1 11 HIS HE1 1 58 CYS H 4.000 . 5.500 3.504 2.812 4.098 . 0 0 "[ . 1 . 2 ]" 1
363 1 57 ASP HA 1 58 CYS H 2.500 . 2.900 2.306 2.141 2.476 . 0 0 "[ . 1 . 2 ]" 1
364 1 10 GLY HA2 1 58 CYS H 4.000 . 5.500 3.783 2.726 4.825 . 0 0 "[ . 1 . 2 ]" 1
365 1 11 HIS HE1 1 58 CYS HA 3.000 . 4.500 1.994 1.948 2.207 . 0 0 "[ . 1 . 2 ]" 1
366 1 11 HIS HE1 1 58 CYS QB 4.000 . 5.500 3.673 2.974 4.198 . 0 0 "[ . 1 . 2 ]" 1
367 1 11 HIS HA 1 58 CYS QB 4.000 . 5.500 3.694 3.025 4.755 . 0 0 "[ . 1 . 2 ]" 1
368 1 42 CYS HA 1 59 ARG H 4.000 . 5.500 4.839 3.996 5.569 0.069 17 0 "[ . 1 . 2 ]" 1
369 1 57 ASP HA 1 59 ARG H 4.000 . 5.500 8.267 5.513 8.511 3.011 9 20 "[ *******+********-***]" 1
370 1 58 CYS HA 1 59 ARG H 3.000 . 4.500 4.607 2.129 4.750 0.250 5 0 "[ . 1 . 2 ]" 1
371 1 58 CYS QB 1 59 ARG H 3.000 . 4.500 4.698 3.844 5.322 0.822 15 4 "[ . * * + -2 ]" 1
372 1 42 CYS HB3 1 59 ARG H 3.000 . 4.500 2.953 2.262 3.895 . 0 0 "[ . 1 . 2 ]" 1
373 1 42 CYS HB2 1 59 ARG H 3.000 . 4.500 3.970 2.394 5.039 0.539 13 1 "[ . 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 13
_Distance_constraint_stats_list.Viol_count 7
_Distance_constraint_stats_list.Viol_total 12.513
_Distance_constraint_stats_list.Viol_max 0.128
_Distance_constraint_stats_list.Viol_rms 0.0146
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0851
_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 11 HIS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 12 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 13 PHE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 14 VAL 0.596 0.128 16 0 "[ . 1 . 2 ]"
1 15 GLU 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 11 HIS H 1 11 HIS HB2 2.500 . 2.900 2.404 2.225 2.712 . 0 0 "[ . 1 . 2 ]" 2
2 1 11 HIS H 1 11 HIS HB3 3.000 . 4.200 3.569 3.521 3.597 . 0 0 "[ . 1 . 2 ]" 2
3 1 11 HIS HB3 1 11 HIS HD2 3.000 . 4.200 3.198 2.660 3.519 . 0 0 "[ . 1 . 2 ]" 2
4 1 11 HIS HB2 1 11 HIS HD2 3.000 . 4.200 2.916 2.677 3.683 . 0 0 "[ . 1 . 2 ]" 2
5 1 12 ARG H 1 12 ARG QD 4.000 . 5.500 3.816 3.440 4.164 . 0 0 "[ . 1 . 2 ]" 2
6 1 12 ARG H 1 12 ARG QB 2.500 . 2.900 2.712 2.568 2.874 . 0 0 "[ . 1 . 2 ]" 2
7 1 12 ARG H 1 12 ARG HG3 3.000 . 4.200 3.137 2.826 3.433 . 0 0 "[ . 1 . 2 ]" 2
8 1 12 ARG H 1 12 ARG HG2 2.500 . 2.900 2.025 1.977 2.142 . 0 0 "[ . 1 . 2 ]" 2
9 1 13 PHE H 1 13 PHE QB 3.000 . 4.200 3.225 3.111 3.325 . 0 0 "[ . 1 . 2 ]" 2
10 1 13 PHE H 1 13 PHE QD 3.000 . 4.200 3.614 3.437 3.720 . 0 0 "[ . 1 . 2 ]" 2
11 1 14 VAL H 1 14 VAL HB 3.000 . 4.200 3.185 2.664 3.754 . 0 0 "[ . 1 . 2 ]" 2
12 1 14 VAL H 1 14 VAL QG 2.500 . 2.900 1.948 1.672 2.365 0.128 16 0 "[ . 1 . 2 ]" 2
13 1 15 GLU H 1 15 GLU QB 2.500 . 2.900 2.350 2.039 2.671 . 0 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 79
_Distance_constraint_stats_list.Viol_count 65
_Distance_constraint_stats_list.Viol_total 487.162
_Distance_constraint_stats_list.Viol_max 1.548
_Distance_constraint_stats_list.Viol_rms 0.1354
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0140
_Distance_constraint_stats_list.Viol_average_violations_only 0.3569
_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 16 LEU 0.505 0.226 7 0 "[ . 1 . 2 ]"
1 17 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 18 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 24 TRP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 25 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 26 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 27 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 28 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 30 ARG 0.008 0.004 1 0 "[ . 1 . 2 ]"
1 31 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 32 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 33 LEU 0.030 0.030 16 0 "[ . 1 . 2 ]"
1 34 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 35 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 36 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 37 LEU 0.023 0.023 7 0 "[ . 1 . 2 ]"
1 38 ARG 0.041 0.021 12 0 "[ . 1 . 2 ]"
1 39 CYS 0.016 0.009 12 0 "[ . 1 . 2 ]"
1 40 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 41 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 42 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 43 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 44 PHE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 45 THR 0.021 0.018 17 0 "[ . 1 . 2 ]"
1 46 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 47 HIS 0.068 0.025 12 0 "[ . 1 . 2 ]"
1 50 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 51 ARG 0.007 0.005 13 0 "[ . 1 . 2 ]"
1 52 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 53 LEU 0.233 0.070 10 0 "[ . 1 . 2 ]"
1 54 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 55 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 56 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 57 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 58 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 59 ARG 22.247 1.548 12 14 "[ * *****-*+* . ****]"
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 16 LEU H 1 16 LEU QB 3.000 . 4.200 2.276 2.070 2.834 . 0 0 "[ . 1 . 2 ]" 3
2 1 16 LEU H 1 16 LEU MD2 3.000 . 4.200 3.467 1.574 4.233 0.226 7 0 "[ . 1 . 2 ]" 3
3 1 16 LEU H 1 16 LEU HG 3.000 . 4.200 3.864 1.995 4.227 0.027 1 0 "[ . 1 . 2 ]" 3
4 1 17 ALA H 1 17 ALA MB 2.500 . 2.900 2.157 2.081 2.314 . 0 0 "[ . 1 . 2 ]" 3
5 1 18 LEU H 1 18 LEU HG 3.000 . 4.200 3.242 2.227 4.190 . 0 0 "[ . 1 . 2 ]" 3
6 1 18 LEU H 1 18 LEU QD 3.000 . 4.200 2.712 1.881 3.551 . 0 0 "[ . 1 . 2 ]" 3
7 1 24 TRP H 1 24 TRP QB 3.000 . 4.200 2.420 2.387 2.467 . 0 0 "[ . 1 . 2 ]" 3
8 1 24 TRP H 1 24 TRP HD1 4.000 . 5.500 2.710 1.897 2.919 . 0 0 "[ . 1 . 2 ]" 3
9 1 24 TRP HA 1 24 TRP HE3 4.000 . 5.500 4.304 3.756 4.432 . 0 0 "[ . 1 . 2 ]" 3
10 1 24 TRP H 1 24 TRP HE1 4.000 . 5.500 5.261 4.313 5.464 . 0 0 "[ . 1 . 2 ]" 3
11 1 25 CYS H 1 25 CYS HB3 2.500 . 2.900 2.580 2.475 2.686 . 0 0 "[ . 1 . 2 ]" 3
12 1 25 CYS H 1 25 CYS HB2 3.000 . 4.200 2.446 2.357 2.540 . 0 0 "[ . 1 . 2 ]" 3
13 1 26 ASP H 1 26 ASP HB3 3.000 . 4.200 3.592 3.581 3.602 . 0 0 "[ . 1 . 2 ]" 3
14 1 27 LEU H 1 27 LEU HB3 2.500 . 2.900 2.129 2.091 2.162 . 0 0 "[ . 1 . 2 ]" 3
15 1 27 LEU H 1 27 LEU HB2 3.000 . 4.200 2.926 2.860 3.012 . 0 0 "[ . 1 . 2 ]" 3
16 1 27 LEU H 1 27 LEU HG 4.000 . 5.500 4.178 4.076 4.242 . 0 0 "[ . 1 . 2 ]" 3
17 1 27 LEU H 1 27 LEU QD 3.000 . 4.200 3.598 3.555 3.648 . 0 0 "[ . 1 . 2 ]" 3
18 1 28 CYS H 1 28 CYS HB3 3.000 . 4.200 3.661 3.641 3.680 . 0 0 "[ . 1 . 2 ]" 3
19 1 28 CYS H 1 28 CYS HB2 3.000 . 4.200 2.738 2.673 2.835 . 0 0 "[ . 1 . 2 ]" 3
20 1 30 ARG H 1 30 ARG HE 4.000 . 5.500 3.624 2.856 4.607 . 0 0 "[ . 1 . 2 ]" 3
21 1 30 ARG H 1 30 ARG HB2 2.500 . 2.900 2.512 2.334 2.714 . 0 0 "[ . 1 . 2 ]" 3
22 1 30 ARG H 1 30 ARG QG 2.500 . 2.900 2.394 1.978 2.892 . 0 0 "[ . 1 . 2 ]" 3
23 1 30 ARG H 1 30 ARG QD 3.000 . 4.200 3.555 1.988 4.204 0.004 1 0 "[ . 1 . 2 ]" 3
24 1 31 GLU H 1 31 GLU HB3 3.000 . 4.200 3.085 2.543 3.619 . 0 0 "[ . 1 . 2 ]" 3
25 1 32 VAL H 1 32 VAL HB 3.000 . 4.200 3.691 3.629 3.763 . 0 0 "[ . 1 . 2 ]" 3
26 1 32 VAL H 1 32 VAL MG1 3.000 . 4.200 2.465 2.250 2.634 . 0 0 "[ . 1 . 2 ]" 3
27 1 32 VAL H 1 32 VAL MG2 3.000 . 4.000 2.184 1.972 2.408 . 0 0 "[ . 1 . 2 ]" 3
28 1 33 LEU H 1 33 LEU HG 3.000 . 4.200 2.967 1.972 4.230 0.030 16 0 "[ . 1 . 2 ]" 3
29 1 33 LEU H 1 33 LEU MD1 4.000 . 5.500 3.227 2.230 4.280 . 0 0 "[ . 1 . 2 ]" 3
30 1 34 ARG H 1 34 ARG QG 3.000 . 4.200 3.359 2.483 3.981 . 0 0 "[ . 1 . 2 ]" 3
31 1 34 ARG H 1 34 ARG QD 4.000 . 5.500 3.988 2.183 4.831 . 0 0 "[ . 1 . 2 ]" 3
32 1 35 GLN H 1 35 GLN QG 4.000 . 5.500 2.874 2.025 3.849 . 0 0 "[ . 1 . 2 ]" 3
33 1 35 GLN H 1 35 GLN QB 2.500 . 2.900 2.266 2.056 2.687 . 0 0 "[ . 1 . 2 ]" 3
34 1 36 ALA H 1 36 ALA MB 2.500 . 2.900 2.181 2.065 2.244 . 0 0 "[ . 1 . 2 ]" 3
35 1 37 LEU H 1 37 LEU HB3 3.000 . 4.200 3.602 3.521 3.735 . 0 0 "[ . 1 . 2 ]" 3
36 1 37 LEU H 1 37 LEU HG 3.000 . 4.200 3.089 2.324 4.223 0.023 7 0 "[ . 1 . 2 ]" 3
37 1 37 LEU H 1 37 LEU MD1 3.000 . 4.200 3.534 2.797 4.162 . 0 0 "[ . 1 . 2 ]" 3
38 1 38 ARG H 1 38 ARG HB2 2.500 . 2.900 2.792 2.597 2.921 0.021 12 0 "[ . 1 . 2 ]" 3
39 1 38 ARG H 1 38 ARG QG 4.000 . 5.000 3.965 2.070 4.118 . 0 0 "[ . 1 . 2 ]" 3
40 1 39 CYS H 1 39 CYS HB3 3.000 . 4.200 2.355 2.278 2.414 . 0 0 "[ . 1 . 2 ]" 3
41 1 39 CYS H 1 39 CYS HB2 2.500 . 2.900 2.839 2.776 2.909 0.009 12 0 "[ . 1 . 2 ]" 3
42 1 40 ALA H 1 40 ALA MB 2.500 . 2.900 2.129 2.022 2.228 . 0 0 "[ . 1 . 2 ]" 3
43 1 41 ASN H 1 41 ASN QB 2.500 . 2.900 2.109 2.054 2.218 . 0 0 "[ . 1 . 2 ]" 3
44 1 41 ASN H 1 41 ASN HD21 4.000 . 5.500 4.245 3.678 4.722 . 0 0 "[ . 1 . 2 ]" 3
45 1 41 ASN H 1 41 ASN HD22 4.000 . 5.500 5.085 4.827 5.416 . 0 0 "[ . 1 . 2 ]" 3
46 1 42 CYS H 1 42 CYS HB3 3.000 . 4.500 3.675 3.517 3.717 . 0 0 "[ . 1 . 2 ]" 3
47 1 42 CYS H 1 42 CYS HB2 4.000 . 5.500 3.995 3.959 4.069 . 0 0 "[ . 1 . 2 ]" 3
48 1 43 LYS H 1 43 LYS HB3 3.000 . 4.800 3.565 2.742 3.632 . 0 0 "[ . 1 . 2 ]" 3
49 1 43 LYS H 1 43 LYS HG3 2.500 . 2.900 2.526 2.226 2.900 . 0 0 "[ . 1 . 2 ]" 3
50 1 43 LYS H 1 43 LYS HD3 3.000 . 4.800 4.615 4.480 4.769 . 0 0 "[ . 1 . 2 ]" 3
51 1 43 LYS H 1 43 LYS HB2 3.000 . 4.200 2.790 2.669 3.677 . 0 0 "[ . 1 . 2 ]" 3
52 1 44 PHE H 1 44 PHE HB3 3.000 . 4.200 3.659 3.592 3.706 . 0 0 "[ . 1 . 2 ]" 3
53 1 44 PHE H 1 44 PHE HB2 3.000 . 4.200 3.782 3.736 3.809 . 0 0 "[ . 1 . 2 ]" 3
54 1 44 PHE H 1 44 PHE QD 3.000 . 4.200 2.199 2.093 2.294 . 0 0 "[ . 1 . 2 ]" 3
55 1 45 THR H 1 45 THR HB 2.500 . 2.900 2.755 2.508 2.918 0.018 17 0 "[ . 1 . 2 ]" 3
56 1 45 THR H 1 45 THR HG1 2.500 . 2.900 2.360 1.999 2.884 . 0 0 "[ . 1 . 2 ]" 3
57 1 46 CYS H 1 46 CYS HB3 4.000 . 5.500 3.107 2.790 3.697 . 0 0 "[ . 1 . 2 ]" 3
58 1 46 CYS H 1 46 CYS HB2 4.000 . 5.500 3.311 2.463 3.683 . 0 0 "[ . 1 . 2 ]" 3
59 1 47 HIS H 1 47 HIS HB2 3.000 . 4.000 2.218 2.133 2.317 . 0 0 "[ . 1 . 2 ]" 3
60 1 47 HIS HA 1 47 HIS HD2 3.000 . 4.500 2.666 2.523 2.852 . 0 0 "[ . 1 . 2 ]" 3
61 1 47 HIS H 1 47 HIS HD2 4.000 . 5.500 4.751 4.545 4.936 . 0 0 "[ . 1 . 2 ]" 3
62 1 47 HIS H 1 47 HIS HE1 4.000 . 5.500 5.359 5.043 5.525 0.025 12 0 "[ . 1 . 2 ]" 3
63 1 50 CYS H 1 50 CYS HB3 3.000 . 4.200 3.462 3.402 3.516 . 0 0 "[ . 1 . 2 ]" 3
64 1 50 CYS H 1 50 CYS HB2 3.000 . 4.000 2.165 2.115 2.221 . 0 0 "[ . 1 . 2 ]" 3
65 1 51 ARG H 1 51 ARG HG3 3.000 . 4.200 3.086 2.334 4.205 0.005 13 0 "[ . 1 . 2 ]" 3
66 1 51 ARG H 1 51 ARG HD3 4.000 . 5.500 4.876 4.424 5.223 . 0 0 "[ . 1 . 2 ]" 3
67 1 52 SER H 1 52 SER HB3 4.000 . 5.500 3.114 2.313 3.595 . 0 0 "[ . 1 . 2 ]" 3
68 1 52 SER H 1 52 SER HB2 4.000 . 5.500 2.433 2.083 3.603 . 0 0 "[ . 1 . 2 ]" 3
69 1 53 LEU H 1 53 LEU HG 3.000 . 4.200 3.453 2.006 4.199 . 0 0 "[ . 1 . 2 ]" 3
70 1 53 LEU H 1 53 LEU QD 2.500 . 2.900 2.525 1.958 2.970 0.070 10 0 "[ . 1 . 2 ]" 3
71 1 53 LEU H 1 53 LEU QB 2.500 . 2.900 2.301 2.034 2.632 . 0 0 "[ . 1 . 2 ]" 3
72 1 54 ILE H 1 54 ILE HB 3.000 . 4.200 2.820 2.573 3.838 . 0 0 "[ . 1 . 2 ]" 3
73 1 54 ILE H 1 54 ILE MG 3.000 . 4.200 3.551 2.037 3.963 . 0 0 "[ . 1 . 2 ]" 3
74 1 55 GLN H 1 55 GLN QG 4.000 . 5.500 2.974 2.036 3.994 . 0 0 "[ . 1 . 2 ]" 3
75 1 56 LEU H 1 56 LEU QD 4.000 . 5.000 3.270 1.903 4.153 . 0 0 "[ . 1 . 2 ]" 3
76 1 57 ASP H 1 57 ASP QB 3.000 . 4.200 2.306 2.146 2.651 . 0 0 "[ . 1 . 2 ]" 3
77 1 58 CYS H 1 58 CYS QB . . 2.900 2.196 2.083 2.352 . 0 0 "[ . 1 . 2 ]" 3
78 1 59 ARG H 1 59 ARG QB 2.500 . 2.900 2.873 2.522 3.246 0.346 3 0 "[ . 1 . 2 ]" 3
79 1 59 ARG H 1 59 ARG QG 2.500 . 2.900 3.725 2.276 4.448 1.548 12 14 "[ * *****-*+* . ****]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 24
_Distance_constraint_stats_list.Viol_count 92
_Distance_constraint_stats_list.Viol_total 32.655
_Distance_constraint_stats_list.Viol_max 0.044
_Distance_constraint_stats_list.Viol_rms 0.0081
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0031
_Distance_constraint_stats_list.Viol_average_violations_only 0.0169
_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 14 VAL 0.119 0.024 11 0 "[ . 1 . 2 ]"
1 16 LEU 0.105 0.021 19 0 "[ . 1 . 2 ]"
1 23 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 25 CYS 0.662 0.044 16 0 "[ . 1 . 2 ]"
1 26 ASP 0.043 0.013 1 0 "[ . 1 . 2 ]"
1 28 CYS 0.656 0.044 16 0 "[ . 1 . 2 ]"
1 30 ARG 0.006 0.003 1 0 "[ . 1 . 2 ]"
1 32 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 36 ALA 0.105 0.021 19 0 "[ . 1 . 2 ]"
1 37 LEU 0.005 0.005 16 0 "[ . 1 . 2 ]"
1 38 ARG 0.119 0.024 11 0 "[ . 1 . 2 ]"
1 39 CYS 0.444 0.043 19 0 "[ . 1 . 2 ]"
1 42 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 44 PHE 0.444 0.043 19 0 "[ . 1 . 2 ]"
1 45 THR 0.043 0.013 1 0 "[ . 1 . 2 ]"
1 46 CYS 0.005 0.005 16 0 "[ . 1 . 2 ]"
1 47 HIS 0.177 0.016 12 0 "[ . 1 . 2 ]"
1 50 CYS 0.177 0.016 12 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 14 VAL H 1 38 ARG O 1.800 . 2.300 1.731 1.623 2.066 . 0 0 "[ . 1 . 2 ]" 4
2 1 14 VAL N 1 38 ARG O 2.850 2.400 3.300 2.683 2.582 2.943 . 0 0 "[ . 1 . 2 ]" 4
3 1 14 VAL O 1 38 ARG H 1.800 . 2.300 2.198 1.816 2.324 0.024 11 0 "[ . 1 . 2 ]" 4
4 1 14 VAL O 1 38 ARG N 2.850 2.400 3.300 3.134 2.795 3.280 . 0 0 "[ . 1 . 2 ]" 4
5 1 39 CYS H 1 44 PHE O 1.800 . 2.300 2.321 2.302 2.343 0.043 19 0 "[ . 1 . 2 ]" 4
6 1 39 CYS N 1 44 PHE O 2.850 2.400 3.300 3.213 3.186 3.245 . 0 0 "[ . 1 . 2 ]" 4
7 1 37 LEU O 1 46 CYS H 1.800 . 2.300 1.896 1.678 2.071 . 0 0 "[ . 1 . 2 ]" 4
8 1 37 LEU O 1 46 CYS N 2.850 2.400 3.300 2.817 2.627 2.943 . 0 0 "[ . 1 . 2 ]" 4
9 1 37 LEU H 1 46 CYS O 1.800 . 2.300 2.159 2.024 2.305 0.005 16 0 "[ . 1 . 2 ]" 4
10 1 37 LEU N 1 46 CYS O 2.850 2.400 3.300 3.012 2.833 3.135 . 0 0 "[ . 1 . 2 ]" 4
11 1 25 CYS O 1 28 CYS H 1.800 . 2.300 2.331 2.323 2.344 0.044 16 0 "[ . 1 . 2 ]" 4
12 1 25 CYS O 1 28 CYS N 2.850 2.400 3.300 2.818 2.785 2.868 . 0 0 "[ . 1 . 2 ]" 4
13 1 25 CYS H 1 30 ARG O 1.800 . 2.300 2.137 1.790 2.303 0.003 1 0 "[ . 1 . 2 ]" 4
14 1 25 CYS N 1 30 ARG O 2.850 2.400 3.300 2.954 2.553 3.138 . 0 0 "[ . 1 . 2 ]" 4
15 1 23 GLY O 1 32 VAL H 1.800 . 2.300 1.563 1.500 1.654 . 0 0 "[ . 1 . 2 ]" 4
16 1 23 GLY O 1 32 VAL N 2.850 2.400 3.300 2.518 2.478 2.576 . 0 0 "[ . 1 . 2 ]" 4
17 1 26 ASP H 1 45 THR O 1.800 . 2.300 2.208 2.005 2.313 0.013 1 0 "[ . 1 . 2 ]" 4
18 1 26 ASP N 1 45 THR O 2.850 2.400 3.300 3.011 2.790 3.134 . 0 0 "[ . 1 . 2 ]" 4
19 1 47 HIS O 1 50 CYS H 1.800 . 2.300 2.308 2.300 2.316 0.016 12 0 "[ . 1 . 2 ]" 4
20 1 47 HIS O 1 50 CYS N 2.850 2.400 3.300 2.957 2.859 3.028 . 0 0 "[ . 1 . 2 ]" 4
21 1 16 LEU H 1 36 ALA O 1.800 . 2.300 2.218 1.810 2.321 0.021 19 0 "[ . 1 . 2 ]" 4
22 1 16 LEU N 1 36 ALA O 2.850 2.400 3.300 3.142 2.777 3.258 . 0 0 "[ . 1 . 2 ]" 4
23 1 39 CYS O 1 42 CYS H 1.800 . 2.300 2.051 1.978 2.188 . 0 0 "[ . 1 . 2 ]" 4
24 1 39 CYS O 1 42 CYS N 2.850 2.400 3.300 3.029 2.957 3.154 . 0 0 "[ . 1 . 2 ]" 4
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