NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
386543 |
1lu8   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1lu8
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 412
_Distance_constraint_stats_list.Viol_count 582
_Distance_constraint_stats_list.Viol_total 4965.910
_Distance_constraint_stats_list.Viol_max 3.654
_Distance_constraint_stats_list.Viol_rms 0.1883
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0301
_Distance_constraint_stats_list.Viol_average_violations_only 0.4266
_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 2 CYS 15.886 0.664 15 9 "[ *. - *1* **+ * *]"
1 3 LEU 7.322 0.498 4 0 "[ . 1 . 2]"
1 4 GLU 0.766 0.117 12 0 "[ . 1 . 2]"
1 5 PHE 1.365 0.117 12 0 "[ . 1 . 2]"
1 6 TRP 82.255 2.293 17 20 [***********-****+***]
1 7 TRP 0.548 0.049 14 0 "[ . 1 . 2]"
1 8 LYS 47.688 2.293 17 20 [***********-****+***]
1 9 CYS 6.884 0.773 8 2 "[ . + 1 . - 2]"
1 10 ASN 6.884 0.773 8 2 "[ . + 1 . - 2]"
1 11 PRO 15.172 0.866 15 20 [*******-******+*****]
1 12 ASN 15.172 0.866 15 20 [*******-******+*****]
1 13 ASP 0.538 0.073 8 0 "[ . 1 . 2]"
1 14 ASP 13.353 1.209 20 8 "[** * * * * *+]"
1 15 LYS 17.468 1.209 20 14 "[*- **** 1** **** *+]"
1 16 CYS 17.905 0.862 7 13 "[** *.*+ ** **** *-]"
1 17 CYS 28.597 1.355 7 15 "[** *-*+ ** ***.****2]"
1 18 ARG 20.459 0.664 15 11 "[* ** - *1* **+ * *]"
1 19 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LYS 50.176 3.654 20 19 "[*********** *-*****+]"
1 21 LEU 14.482 1.162 18 14 "[** *.** ** *-*.**+*2]"
1 22 LYS 0.005 0.005 17 0 "[ . 1 . 2]"
1 23 CYS 20.638 1.372 4 20 [***+***-************]
1 24 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LYS 20.702 1.372 4 20 [***+***-************]
1 26 LEU 0.082 0.029 3 0 "[ . 1 . 2]"
1 27 PHE 1.450 0.238 17 0 "[ . 1 . 2]"
1 28 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LEU 1.480 0.238 17 0 "[ . 1 . 2]"
1 30 CYS 34.094 1.914 18 20 [***************-*+**]
1 31 ASN 42.311 3.654 20 19 "[****-****** *******+]"
1 32 PHE 5.077 0.462 11 0 "[ . 1 . 2]"
1 33 SER 4.632 1.607 10 2 "[ . + -. 2]"
1 34 PHE 0.362 0.074 1 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 CYS HB3 1 3 LEU H 3.000 . 3.500 3.516 3.460 3.560 0.060 2 0 "[ . 1 . 2]" 1
2 1 2 CYS HB2 1 3 LEU H 2.500 . 2.700 2.039 1.967 2.183 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS HA 1 3 LEU H 2.500 . 2.700 2.700 2.602 2.796 0.096 9 0 "[ . 1 . 2]" 1
4 1 2 CYS HA 1 15 LYS QG 4.000 . 6.000 2.840 2.497 3.334 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS HA 1 15 LYS QB 4.000 . 6.000 4.662 4.312 5.130 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS HB2 1 18 ARG HA 4.000 . 6.000 6.294 6.149 6.485 0.485 15 0 "[ . 1 . 2]" 1
7 1 2 CYS HB3 1 18 ARG HA 4.000 . 6.000 6.465 6.241 6.664 0.664 15 9 "[ *. - *1* **+ * *]" 1
8 1 3 LEU HA 1 4 GLU H 4.000 . 5.000 2.911 2.402 3.450 . 0 0 "[ . 1 . 2]" 1
9 1 3 LEU QD 1 4 GLU H 4.000 . 7.900 3.430 3.236 3.869 . 0 0 "[ . 1 . 2]" 1
10 1 3 LEU HA 1 7 TRP HE3 3.000 . 3.500 2.372 1.923 2.966 . 0 0 "[ . 1 . 2]" 1
11 1 3 LEU QD 1 7 TRP HZ3 4.000 . 7.900 3.160 2.286 4.042 . 0 0 "[ . 1 . 2]" 1
12 1 3 LEU QD 1 7 TRP HE3 3.000 . 6.400 1.913 1.758 2.290 0.042 3 0 "[ . 1 . 2]" 1
13 1 3 LEU HA 1 7 TRP QB 4.000 . 7.000 3.983 3.681 4.286 . 0 0 "[ . 1 . 2]" 1
14 1 3 LEU HB3 1 7 TRP QB 4.000 . 6.000 1.906 1.755 2.163 0.045 16 0 "[ . 1 . 2]" 1
15 1 3 LEU HB2 1 7 TRP QB 3.000 . 4.500 2.756 2.355 3.089 . 0 0 "[ . 1 . 2]" 1
16 1 3 LEU QD 1 7 TRP QB 4.000 . 8.900 2.039 1.788 2.303 0.012 15 0 "[ . 1 . 2]" 1
17 1 3 LEU HB2 1 7 TRP HE3 4.000 . 5.000 3.498 3.379 3.567 . 0 0 "[ . 1 . 2]" 1
18 1 3 LEU QD 1 9 CYS HB2 4.000 . 7.900 4.815 4.306 5.126 . 0 0 "[ . 1 . 2]" 1
19 1 3 LEU QD 1 9 CYS HB3 4.000 . 7.900 4.206 3.699 4.690 . 0 0 "[ . 1 . 2]" 1
20 1 3 LEU QD 1 9 CYS HA 3.000 . 6.400 3.626 3.210 4.112 . 0 0 "[ . 1 . 2]" 1
21 1 3 LEU QD 1 10 ASN H 4.000 . 8.900 5.179 4.793 5.740 . 0 0 "[ . 1 . 2]" 1
22 1 3 LEU QD 1 15 LYS QG 4.000 . 8.900 2.200 1.717 2.670 0.083 4 0 "[ . 1 . 2]" 1
23 1 3 LEU H 1 15 LYS QG 4.000 . 7.000 3.595 2.767 4.254 . 0 0 "[ . 1 . 2]" 1
24 1 3 LEU QD 1 15 LYS H 4.000 . 7.900 3.260 2.523 3.873 . 0 0 "[ . 1 . 2]" 1
25 1 3 LEU HG 1 16 CYS HA 4.000 . 5.000 3.725 2.592 4.823 . 0 0 "[ . 1 . 2]" 1
26 1 3 LEU QD 1 16 CYS H 4.000 . 8.900 2.825 2.459 3.227 . 0 0 "[ . 1 . 2]" 1
27 1 3 LEU QD 1 16 CYS QB 4.000 . 9.900 3.305 2.901 3.659 . 0 0 "[ . 1 . 2]" 1
28 1 3 LEU H 1 16 CYS HA 3.000 . 3.500 2.306 2.101 2.673 . 0 0 "[ . 1 . 2]" 1
29 1 3 LEU HB3 1 16 CYS HA 3.000 . 3.500 3.727 3.573 3.998 0.498 4 0 "[ . 1 . 2]" 1
30 1 3 LEU HB2 1 16 CYS HA 4.000 . 5.000 2.005 1.873 2.239 . 0 0 "[ . 1 . 2]" 1
31 1 3 LEU QD 1 17 CYS H 4.000 . 8.900 4.208 3.601 4.591 . 0 0 "[ . 1 . 2]" 1
32 1 3 LEU H 1 17 CYS H 3.000 . 3.500 2.719 2.494 3.056 . 0 0 "[ . 1 . 2]" 1
33 1 3 LEU HG 1 17 CYS H 4.000 . 6.000 5.127 4.124 6.014 0.014 15 0 "[ . 1 . 2]" 1
34 1 3 LEU HB2 1 17 CYS H 4.000 . 6.000 3.518 3.270 3.708 . 0 0 "[ . 1 . 2]" 1
35 1 3 LEU HB3 1 17 CYS H 4.000 . 5.000 4.991 4.798 5.065 0.065 13 0 "[ . 1 . 2]" 1
36 1 3 LEU QD 1 18 ARG QD 4.000 . 9.900 6.230 5.717 6.818 . 0 0 "[ . 1 . 2]" 1
37 1 4 GLU QB 1 5 PHE H 3.000 . 4.500 2.326 1.965 3.117 . 0 0 "[ . 1 . 2]" 1
38 1 4 GLU QG 1 5 PHE H 2.500 . 3.700 2.372 1.775 3.337 0.025 18 0 "[ . 1 . 2]" 1
39 1 4 GLU HA 1 5 PHE H 2.500 . 2.700 2.725 2.552 2.817 0.117 12 0 "[ . 1 . 2]" 1
40 1 4 GLU H 1 7 TRP HE3 3.000 . 3.500 2.883 2.273 3.512 0.012 10 0 "[ . 1 . 2]" 1
41 1 4 GLU H 1 7 TRP QB 4.000 . 6.000 2.324 1.829 3.267 . 0 0 "[ . 1 . 2]" 1
42 1 4 GLU QB 1 7 TRP HE1 4.000 . 6.000 3.004 2.786 3.428 . 0 0 "[ . 1 . 2]" 1
43 1 4 GLU QG 1 7 TRP HE1 4.000 . 6.000 3.955 3.330 4.741 . 0 0 "[ . 1 . 2]" 1
44 1 4 GLU QB 1 7 TRP HD1 4.000 . 6.000 3.096 2.763 3.458 . 0 0 "[ . 1 . 2]" 1
45 1 4 GLU QG 1 7 TRP HD1 4.000 . 7.000 4.857 4.247 5.494 . 0 0 "[ . 1 . 2]" 1
46 1 4 GLU HA 1 17 CYS H 4.000 . 6.000 4.784 3.975 5.318 . 0 0 "[ . 1 . 2]" 1
47 1 4 GLU HA 1 21 LEU QD 2.500 . 5.600 4.494 4.177 4.816 . 0 0 "[ . 1 . 2]" 1
48 1 4 GLU QG 1 21 LEU QD 4.000 . 8.900 5.055 4.693 5.536 . 0 0 "[ . 1 . 2]" 1
49 1 5 PHE QB 1 6 TRP H 4.000 . 7.000 3.528 3.157 3.883 . 0 0 "[ . 1 . 2]" 1
50 1 5 PHE HA 1 6 TRP H 3.000 . 3.500 3.307 3.182 3.424 . 0 0 "[ . 1 . 2]" 1
51 1 5 PHE QD 1 6 TRP H 4.000 . 7.400 3.885 3.113 4.714 . 0 0 "[ . 1 . 2]" 1
52 1 5 PHE QD 1 6 TRP QB 3.000 . 6.900 2.743 2.025 3.927 . 0 0 "[ . 1 . 2]" 1
53 1 5 PHE QE 1 6 TRP QB 4.000 . 8.400 3.512 2.317 5.915 . 0 0 "[ . 1 . 2]" 1
54 1 5 PHE QE 1 6 TRP HA 4.000 . 8.400 5.366 4.729 6.591 . 0 0 "[ . 1 . 2]" 1
55 1 5 PHE QD 1 6 TRP HA 4.000 . 7.400 4.473 4.105 4.813 . 0 0 "[ . 1 . 2]" 1
56 1 5 PHE QD 1 21 LEU QD 2.500 . 8.000 2.161 1.728 2.729 0.072 13 0 "[ . 1 . 2]" 1
57 1 5 PHE H 1 21 LEU QD 4.000 . 6.400 3.886 3.622 4.140 . 0 0 "[ . 1 . 2]" 1
58 1 5 PHE QE 1 21 LEU QD 4.000 . 10.300 3.311 1.921 4.236 . 0 0 "[ . 1 . 2]" 1
59 1 5 PHE QB 1 21 LEU QD 4.000 . 8.900 2.460 1.730 3.426 0.070 1 0 "[ . 1 . 2]" 1
60 1 5 PHE HA 1 21 LEU QD 3.000 . 6.400 1.885 1.716 2.216 0.084 10 0 "[ . 1 . 2]" 1
61 1 5 PHE QE 1 31 ASN HA 3.000 . 5.900 3.924 3.248 4.476 . 0 0 "[ . 1 . 2]" 1
62 1 5 PHE QD 1 31 ASN HA 3.000 . 5.900 3.845 2.919 4.452 . 0 0 "[ . 1 . 2]" 1
63 1 5 PHE QD 1 32 PHE H 4.000 . 8.400 4.709 3.227 5.746 . 0 0 "[ . 1 . 2]" 1
64 1 5 PHE QE 1 32 PHE H 4.000 . 7.400 3.829 2.572 4.631 . 0 0 "[ . 1 . 2]" 1
65 1 6 TRP H 1 7 TRP H 3.000 . 3.500 2.596 2.342 2.860 . 0 0 "[ . 1 . 2]" 1
66 1 6 TRP HA 1 7 TRP H 3.000 . 3.500 2.750 2.651 2.873 . 0 0 "[ . 1 . 2]" 1
67 1 6 TRP HD1 1 8 LYS QG 4.000 . 7.000 7.669 6.084 8.677 1.677 10 12 "[ ** .* * +* **-** *2]" 1
68 1 6 TRP HD1 1 8 LYS QB 4.000 . 7.000 8.631 7.633 9.293 2.293 17 20 [***********-****+***] 1
69 1 6 TRP H 1 21 LEU QD 4.000 . 7.900 4.332 4.031 4.589 . 0 0 "[ . 1 . 2]" 1
70 1 6 TRP HE1 1 29 LEU QD 4.000 . 7.900 2.364 1.835 3.843 . 0 0 "[ . 1 . 2]" 1
71 1 6 TRP H 1 29 LEU QB 4.000 . 6.000 4.886 4.614 5.100 . 0 0 "[ . 1 . 2]" 1
72 1 6 TRP HE3 1 29 LEU QD 4.000 . 7.900 4.385 3.861 5.326 . 0 0 "[ . 1 . 2]" 1
73 1 6 TRP HZ2 1 29 LEU QD 4.000 . 7.900 2.531 2.132 3.613 . 0 0 "[ . 1 . 2]" 1
74 1 6 TRP HD1 1 29 LEU QD 4.000 . 7.900 3.188 2.476 4.243 . 0 0 "[ . 1 . 2]" 1
75 1 6 TRP HH2 1 29 LEU QD 4.000 . 7.900 3.825 3.290 4.894 . 0 0 "[ . 1 . 2]" 1
76 1 6 TRP HE3 1 29 LEU QB 4.000 . 6.000 3.295 2.846 3.965 . 0 0 "[ . 1 . 2]" 1
77 1 6 TRP QB 1 29 LEU QD 4.000 . 9.900 3.990 3.337 4.623 . 0 0 "[ . 1 . 2]" 1
78 1 6 TRP H 1 30 CYS H 4.000 . 5.000 4.759 4.417 5.007 0.007 4 0 "[ . 1 . 2]" 1
79 1 6 TRP H 1 30 CYS QB . . 3.500 5.201 4.915 5.414 1.914 18 20 [***************-*+**] 1
80 1 6 TRP HA 1 30 CYS H 4.000 . 5.000 2.975 2.624 3.190 . 0 0 "[ . 1 . 2]" 1
81 1 6 TRP HA 1 30 CYS QB 4.000 . 5.000 4.323 4.249 4.407 . 0 0 "[ . 1 . 2]" 1
82 1 6 TRP HE3 1 31 ASN HB2 3.000 . 3.500 2.968 1.817 3.731 0.231 14 0 "[ . 1 . 2]" 1
83 1 6 TRP HE3 1 31 ASN HB3 4.000 . 5.000 4.315 3.211 4.778 . 0 0 "[ . 1 . 2]" 1
84 1 6 TRP HE3 1 31 ASN QD 4.000 . 6.000 3.668 1.848 5.061 . 0 0 "[ . 1 . 2]" 1
85 1 7 TRP QB 1 8 LYS H 2.500 . 3.700 2.611 2.397 2.833 . 0 0 "[ . 1 . 2]" 1
86 1 7 TRP HA 1 8 LYS H 2.500 . 2.700 2.478 2.387 2.588 . 0 0 "[ . 1 . 2]" 1
87 1 7 TRP H 1 8 LYS H 4.000 . 6.000 4.560 4.514 4.618 . 0 0 "[ . 1 . 2]" 1
88 1 7 TRP HD1 1 8 LYS H 4.000 . 6.000 4.329 4.087 4.496 . 0 0 "[ . 1 . 2]" 1
89 1 7 TRP HA 1 29 LEU QD 4.000 . 7.900 2.854 2.014 3.462 . 0 0 "[ . 1 . 2]" 1
90 1 7 TRP H 1 30 CYS H 3.000 . 3.500 2.610 2.448 2.744 . 0 0 "[ . 1 . 2]" 1
91 1 7 TRP H 1 30 CYS QB 4.000 . 5.000 3.438 3.413 3.478 . 0 0 "[ . 1 . 2]" 1
92 1 7 TRP QB 1 30 CYS H 4.000 . 7.000 4.052 3.930 4.154 . 0 0 "[ . 1 . 2]" 1
93 1 8 LYS QB 1 9 CYS H 4.000 . 6.000 2.789 2.657 3.126 . 0 0 "[ . 1 . 2]" 1
94 1 8 LYS HA 1 9 CYS H 2.500 . 2.700 2.337 2.211 2.405 . 0 0 "[ . 1 . 2]" 1
95 1 8 LYS H 1 9 CYS H 4.000 . 6.000 4.693 4.630 4.713 . 0 0 "[ . 1 . 2]" 1
96 1 8 LYS HA 1 29 LEU QD 2.500 . 5.600 2.150 1.846 3.533 . 0 0 "[ . 1 . 2]" 1
97 1 8 LYS QB 1 29 LEU QD 4.000 . 8.900 3.471 3.054 4.609 . 0 0 "[ . 1 . 2]" 1
98 1 8 LYS QG 1 29 LEU QD 4.000 . 8.900 3.296 2.404 4.213 . 0 0 "[ . 1 . 2]" 1
99 1 8 LYS H 1 29 LEU QD 4.000 . 7.900 2.864 2.391 3.567 . 0 0 "[ . 1 . 2]" 1
100 1 9 CYS HA 1 10 ASN H 2.500 . 2.700 2.498 2.232 2.690 . 0 0 "[ . 1 . 2]" 1
101 1 9 CYS HB3 1 10 ASN H 3.000 . 3.500 3.844 3.561 4.273 0.773 8 2 "[ . + 1 . - 2]" 1
102 1 9 CYS HB2 1 10 ASN H 3.000 . 3.500 2.463 2.032 3.261 . 0 0 "[ . 1 . 2]" 1
103 1 9 CYS HB2 1 14 ASP HA 4.000 . 5.000 3.829 3.270 4.678 . 0 0 "[ . 1 . 2]" 1
104 1 9 CYS HB2 1 15 LYS H 4.000 . 5.000 4.107 3.588 4.729 . 0 0 "[ . 1 . 2]" 1
105 1 9 CYS HB2 1 16 CYS H 4.000 . 6.000 4.261 3.793 4.633 . 0 0 "[ . 1 . 2]" 1
106 1 9 CYS HB2 1 23 CYS H 4.000 . 6.000 3.625 3.231 4.115 . 0 0 "[ . 1 . 2]" 1
107 1 9 CYS H 1 28 LYS HA 4.000 . 6.000 4.355 4.102 4.564 . 0 0 "[ . 1 . 2]" 1
108 1 9 CYS H 1 28 LYS QB 4.000 . 7.000 3.932 3.669 4.141 . 0 0 "[ . 1 . 2]" 1
109 1 9 CYS H 1 29 LEU QD 4.000 . 7.900 3.743 3.290 4.654 . 0 0 "[ . 1 . 2]" 1
110 1 9 CYS H 1 29 LEU HA 3.000 . 3.500 3.226 2.764 3.474 . 0 0 "[ . 1 . 2]" 1
111 1 9 CYS H 1 30 CYS H 4.000 . 6.000 4.956 4.565 5.178 . 0 0 "[ . 1 . 2]" 1
112 1 9 CYS HB3 1 30 CYS H 4.000 . 5.000 2.962 2.487 3.378 . 0 0 "[ . 1 . 2]" 1
113 1 10 ASN HA 1 11 PRO QB 4.000 . 7.000 4.592 4.577 4.601 . 0 0 "[ . 1 . 2]" 1
114 1 10 ASN HA 1 11 PRO HA 4.000 . 5.000 4.468 4.436 4.492 . 0 0 "[ . 1 . 2]" 1
115 1 10 ASN H 1 11 PRO QD 4.000 . 7.000 3.967 3.887 4.151 . 0 0 "[ . 1 . 2]" 1
116 1 10 ASN HA 1 11 PRO QD 3.000 . 4.500 1.868 1.839 1.905 . 0 0 "[ . 1 . 2]" 1
117 1 10 ASN QD 1 12 ASN HB2 4.000 . 6.000 3.712 2.519 5.303 . 0 0 "[ . 1 . 2]" 1
118 1 10 ASN QD 1 12 ASN HB3 4.000 . 7.000 2.827 1.826 4.212 . 0 0 "[ . 1 . 2]" 1
119 1 10 ASN HA 1 12 ASN H 4.000 . 6.000 3.673 3.467 4.385 . 0 0 "[ . 1 . 2]" 1
120 1 10 ASN QD 1 13 ASP QB 3.000 . 5.500 3.282 1.903 4.345 . 0 0 "[ . 1 . 2]" 1
121 1 10 ASN QB 1 14 ASP H 4.000 . 6.000 3.855 3.239 4.730 . 0 0 "[ . 1 . 2]" 1
122 1 11 PRO HA 1 12 ASN H 4.000 3.500 5.000 3.333 2.634 3.536 0.866 15 3 "[ . - + *]" 1
123 1 11 PRO QD 1 12 ASN H 4.000 3.500 6.000 2.994 2.635 4.107 0.865 4 17 [***+***-*1****.****2] 1
124 1 11 PRO QG 1 12 ASN H 4.000 . 6.000 3.022 2.285 4.421 . 0 0 "[ . 1 . 2]" 1
125 1 11 PRO QB 1 12 ASN H 4.000 . 7.000 3.558 3.154 4.020 . 0 0 "[ . 1 . 2]" 1
126 1 11 PRO QD 1 13 ASP H 4.000 . 7.000 4.425 3.996 5.161 . 0 0 "[ . 1 . 2]" 1
127 1 11 PRO QB 1 13 ASP H 4.000 . 7.000 5.087 4.654 5.619 . 0 0 "[ . 1 . 2]" 1
128 1 11 PRO QD 1 14 ASP H 4.000 . 7.000 5.582 5.248 5.876 . 0 0 "[ . 1 . 2]" 1
129 1 12 ASN HA 1 13 ASP H 4.000 . 5.000 3.471 3.237 3.576 . 0 0 "[ . 1 . 2]" 1
130 1 12 ASN HB2 1 13 ASP H 4.000 . 5.000 3.858 3.415 4.259 . 0 0 "[ . 1 . 2]" 1
131 1 12 ASN H 1 13 ASP H 2.500 . 2.700 2.198 1.861 2.414 . 0 0 "[ . 1 . 2]" 1
132 1 13 ASP QB 1 14 ASP H 4.000 . 6.000 3.919 3.865 4.032 . 0 0 "[ . 1 . 2]" 1
133 1 13 ASP HA 1 14 ASP H 2.500 . 2.700 2.719 2.611 2.773 0.073 8 0 "[ . 1 . 2]" 1
134 1 13 ASP HA 1 14 ASP QB 4.000 3.500 7.000 4.618 4.199 4.972 . 0 0 "[ . 1 . 2]" 1
135 1 13 ASP H 1 14 ASP QB 4.000 3.500 6.000 4.209 3.564 4.930 . 0 0 "[ . 1 . 2]" 1
136 1 13 ASP QB 1 14 ASP QB 4.000 . 7.000 5.259 5.045 5.622 . 0 0 "[ . 1 . 2]" 1
137 1 13 ASP H 1 14 ASP H 3.000 . 3.500 2.628 2.289 3.036 . 0 0 "[ . 1 . 2]" 1
138 1 14 ASP HA 1 15 LYS H 2.500 . 2.700 2.329 2.212 2.670 . 0 0 "[ . 1 . 2]" 1
139 1 14 ASP QB 1 15 LYS H 4.000 3.500 7.000 3.116 2.291 3.760 1.209 20 7 "[** - 1 * * *+]" 1
140 1 14 ASP QB 1 16 CYS H 4.000 3.500 7.000 3.692 2.767 4.901 0.733 19 5 "[* . * * +-]" 1
141 1 14 ASP HA 1 16 CYS H 4.000 . 5.000 3.896 3.624 4.342 . 0 0 "[ . 1 . 2]" 1
142 1 14 ASP HA 1 23 CYS QB 4.000 . 6.000 3.751 2.920 4.982 . 0 0 "[ . 1 . 2]" 1
143 1 15 LYS HA 1 16 CYS H 3.000 . 3.500 3.433 3.215 3.548 0.048 17 0 "[ . 1 . 2]" 1
144 1 15 LYS QB 1 16 CYS H 4.000 3.500 6.000 3.067 2.638 3.556 0.862 7 8 "[ - *.*+ 1* *.** 2]" 1
145 1 15 LYS H 1 16 CYS H 3.000 . 3.500 1.915 1.795 2.169 0.005 2 0 "[ . 1 . 2]" 1
146 1 16 CYS H 1 17 CYS H 4.000 . 6.000 4.694 4.676 4.710 . 0 0 "[ . 1 . 2]" 1
147 1 16 CYS HA 1 17 CYS H 2.500 . 2.700 2.313 2.271 2.364 . 0 0 "[ . 1 . 2]" 1
148 1 16 CYS QB 1 17 CYS H 3.000 . 4.500 3.566 3.442 3.634 . 0 0 "[ . 1 . 2]" 1
149 1 16 CYS QB 1 21 LEU H 4.000 . 7.000 5.393 5.157 5.611 . 0 0 "[ . 1 . 2]" 1
150 1 16 CYS QB 1 21 LEU HA 4.000 . 7.000 5.533 5.275 5.748 . 0 0 "[ . 1 . 2]" 1
151 1 16 CYS QB 1 21 LEU HB3 3.000 . 4.500 3.697 3.433 3.938 . 0 0 "[ . 1 . 2]" 1
152 1 16 CYS QB 1 21 LEU HB2 3.000 . 4.500 3.433 3.082 3.813 . 0 0 "[ . 1 . 2]" 1
153 1 16 CYS QB 1 21 LEU QD 3.000 . 7.400 3.778 3.514 4.002 . 0 0 "[ . 1 . 2]" 1
154 1 16 CYS QB 1 22 LYS HA 3.000 . 4.500 3.896 3.824 3.980 . 0 0 "[ . 1 . 2]" 1
155 1 16 CYS QB 1 22 LYS H 4.000 . 6.000 4.460 4.201 4.632 . 0 0 "[ . 1 . 2]" 1
156 1 16 CYS H 1 23 CYS QB 4.000 . 6.000 5.061 4.673 5.294 . 0 0 "[ . 1 . 2]" 1
157 1 16 CYS QB 1 23 CYS H 4.000 . 6.000 4.090 4.026 4.142 . 0 0 "[ . 1 . 2]" 1
158 1 16 CYS QB 1 30 CYS QB 4.000 . 6.000 1.857 1.751 1.972 0.049 4 0 "[ . 1 . 2]" 1
159 1 17 CYS HB3 1 18 ARG H 4.000 . 5.000 2.747 2.199 3.129 . 0 0 "[ . 1 . 2]" 1
160 1 17 CYS HB2 1 18 ARG H 3.000 . 3.500 3.721 3.322 4.081 0.581 1 2 "[+ - 1 . 2]" 1
161 1 17 CYS HA 1 18 ARG H 3.000 . 3.500 2.451 2.301 2.687 . 0 0 "[ . 1 . 2]" 1
162 1 17 CYS H 1 18 ARG H 4.000 . 6.000 4.708 4.638 4.730 . 0 0 "[ . 1 . 2]" 1
163 1 17 CYS H 1 18 ARG QD 4.000 . 7.000 5.135 4.322 5.428 . 0 0 "[ . 1 . 2]" 1
164 1 17 CYS HA 1 18 ARG QD 3.000 . 4.500 3.341 2.491 4.372 . 0 0 "[ . 1 . 2]" 1
165 1 17 CYS HA 1 20 LYS H 4.000 . 6.000 6.455 5.825 7.355 1.355 7 5 "[ -. + * . ** 2]" 1
166 1 17 CYS HA 1 21 LEU H 4.000 . 6.000 6.658 6.306 7.162 1.162 18 14 "[** *.** ** *-*.**+*2]" 1
167 1 17 CYS H 1 21 LEU QD 3.000 . 5.900 3.507 2.815 4.046 . 0 0 "[ . 1 . 2]" 1
168 1 17 CYS H 1 21 LEU QB 4.000 . 6.000 4.382 3.977 4.680 . 0 0 "[ . 1 . 2]" 1
169 1 17 CYS HB2 1 21 LEU QD 4.000 . 7.900 2.322 1.705 2.886 0.095 5 0 "[ . 1 . 2]" 1
170 1 17 CYS HB3 1 21 LEU QD 3.000 . 6.400 3.583 2.892 4.041 . 0 0 "[ . 1 . 2]" 1
171 1 17 CYS HA 1 21 LEU QD 4.000 . 8.900 4.524 3.931 4.970 . 0 0 "[ . 1 . 2]" 1
172 1 18 ARG HA 1 19 PRO HA 4.000 . 5.000 4.759 4.738 4.806 . 0 0 "[ . 1 . 2]" 1
173 1 18 ARG HA 1 19 PRO QB 4.000 . 7.000 5.293 5.206 5.384 . 0 0 "[ . 1 . 2]" 1
174 1 18 ARG H 1 19 PRO HA 4.000 . 6.000 4.712 4.625 4.816 . 0 0 "[ . 1 . 2]" 1
175 1 18 ARG QG 1 19 PRO HA 4.000 . 6.000 4.653 3.569 5.409 . 0 0 "[ . 1 . 2]" 1
176 1 18 ARG QB 1 19 PRO HA 4.000 . 6.000 4.411 4.165 4.814 . 0 0 "[ . 1 . 2]" 1
177 1 18 ARG HA 1 20 LYS H 3.000 . 3.500 3.491 3.383 3.562 0.062 2 0 "[ . 1 . 2]" 1
178 1 18 ARG HA 1 21 LEU H 3.000 . 3.500 3.265 2.953 3.458 . 0 0 "[ . 1 . 2]" 1
179 1 19 PRO QD 1 20 LYS H 3.000 . 4.500 2.655 2.173 3.876 . 0 0 "[ . 1 . 2]" 1
180 1 19 PRO HA 1 20 LYS H 4.000 . 5.000 3.311 2.696 3.530 . 0 0 "[ . 1 . 2]" 1
181 1 19 PRO HA 1 21 LEU H 4.000 . 6.000 5.138 4.743 5.437 . 0 0 "[ . 1 . 2]" 1
182 1 20 LYS QB 1 21 LEU H 3.000 . 4.500 3.937 3.770 4.100 . 0 0 "[ . 1 . 2]" 1
183 1 20 LYS HA 1 21 LEU H 4.000 . 5.000 2.889 2.670 3.012 . 0 0 "[ . 1 . 2]" 1
184 1 20 LYS H 1 21 LEU H 3.000 . 3.500 2.178 1.837 2.824 . 0 0 "[ . 1 . 2]" 1
185 1 20 LYS QD 1 21 LEU QD 4.000 . 9.900 4.353 2.942 5.026 . 0 0 "[ . 1 . 2]" 1
186 1 20 LYS QB 1 21 LEU QD 4.000 . 8.900 3.523 2.675 4.456 . 0 0 "[ . 1 . 2]" 1
187 1 20 LYS QD 1 31 ASN HA 4.000 . 7.000 8.855 7.282 10.654 3.654 20 19 "[****-****** *******+]" 1
188 1 20 LYS QB 1 32 PHE QD 4.000 . 8.400 3.568 2.589 4.742 . 0 0 "[ . 1 . 2]" 1
189 1 20 LYS QB 1 32 PHE QE 3.000 . 6.900 3.999 2.253 5.677 . 0 0 "[ . 1 . 2]" 1
190 1 20 LYS HA 1 33 SER QB 4.000 . 6.000 3.902 2.273 7.607 1.607 10 2 "[ . + -. 2]" 1
191 1 20 LYS HA 1 33 SER H 4.000 . 6.000 4.951 3.764 7.064 1.064 14 1 "[ . 1 +. 2]" 1
192 1 21 LEU H 1 22 LYS H 4.000 . 6.000 4.489 4.441 4.539 . 0 0 "[ . 1 . 2]" 1
193 1 21 LEU QD 1 22 LYS H 4.000 . 7.900 3.443 2.948 3.934 . 0 0 "[ . 1 . 2]" 1
194 1 21 LEU QB 1 22 LYS H 3.000 . 4.500 2.473 2.351 2.653 . 0 0 "[ . 1 . 2]" 1
195 1 21 LEU HG 1 22 LYS H 4.000 . 6.000 4.655 4.213 5.111 . 0 0 "[ . 1 . 2]" 1
196 1 21 LEU HA 1 22 LYS H 2.500 . 2.700 2.442 2.403 2.479 . 0 0 "[ . 1 . 2]" 1
197 1 21 LEU QD 1 31 ASN HA 4.000 . 7.900 3.181 2.210 4.059 . 0 0 "[ . 1 . 2]" 1
198 1 21 LEU QD 1 32 PHE H 4.000 . 7.900 3.694 2.577 5.092 . 0 0 "[ . 1 . 2]" 1
199 1 21 LEU QD 1 32 PHE QD 3.000 . 8.800 3.222 1.830 4.279 . 0 0 "[ . 1 . 2]" 1
200 1 21 LEU QD 1 32 PHE QE 3.000 . 8.800 4.099 2.346 5.567 . 0 0 "[ . 1 . 2]" 1
201 1 21 LEU HG 1 32 PHE QD 4.000 . 7.400 4.286 2.396 5.842 . 0 0 "[ . 1 . 2]" 1
202 1 21 LEU QD 1 32 PHE HA 3.000 . 6.400 2.943 1.849 4.195 . 0 0 "[ . 1 . 2]" 1
203 1 21 LEU QD 1 33 SER H 4.000 . 7.900 3.913 2.075 5.098 . 0 0 "[ . 1 . 2]" 1
204 1 21 LEU HA 1 33 SER H 3.000 . 3.500 3.498 3.224 3.626 0.126 14 0 "[ . 1 . 2]" 1
205 1 21 LEU QD 1 30 CYS QB 3.000 2.200 6.400 3.904 3.558 4.073 . 0 0 "[ . 1 . 2]" 1
206 1 21 LEU QB 1 30 CYS QB 4.000 . 4.500 3.289 3.100 3.410 . 0 0 "[ . 1 . 2]" 1
207 1 21 LEU QD 1 31 ASN H 4.000 . 8.900 4.273 3.723 4.902 . 0 0 "[ . 1 . 2]" 1
208 1 21 LEU QB 1 31 ASN H 4.000 . 7.000 4.017 3.778 4.283 . 0 0 "[ . 1 . 2]" 1
209 1 22 LYS QB 1 23 CYS H 3.000 . 4.500 3.579 3.073 3.749 . 0 0 "[ . 1 . 2]" 1
210 1 22 LYS HA 1 23 CYS H 2.500 . 2.700 2.260 2.234 2.286 . 0 0 "[ . 1 . 2]" 1
211 1 22 LYS H 1 23 CYS H 4.000 . 6.000 4.219 4.191 4.247 . 0 0 "[ . 1 . 2]" 1
212 1 22 LYS H 1 30 CYS HA 4.000 . 6.000 4.022 3.851 4.177 . 0 0 "[ . 1 . 2]" 1
213 1 22 LYS H 1 31 ASN H 3.000 . 3.500 2.776 2.499 2.900 . 0 0 "[ . 1 . 2]" 1
214 1 22 LYS H 1 32 PHE HA 4.000 . 6.000 4.033 3.481 4.875 . 0 0 "[ . 1 . 2]" 1
215 1 23 CYS HA 1 24 SER H 2.500 . 2.700 2.272 2.204 2.350 . 0 0 "[ . 1 . 2]" 1
216 1 23 CYS QB 1 24 SER H 4.000 . 6.000 3.602 3.445 3.745 . 0 0 "[ . 1 . 2]" 1
217 1 23 CYS H 1 24 SER H 4.000 . 6.000 4.668 4.618 4.698 . 0 0 "[ . 1 . 2]" 1
218 1 23 CYS QB 1 25 LYS HA 4.000 . 5.000 6.032 5.724 6.372 1.372 4 20 [***+***-************] 1
219 1 23 CYS H 1 30 CYS HA 4.000 . 6.000 3.871 3.698 4.078 . 0 0 "[ . 1 . 2]" 1
220 1 23 CYS HA 1 31 ASN H 4.000 . 5.000 3.568 3.538 3.603 . 0 0 "[ . 1 . 2]" 1
221 1 24 SER H 1 25 LYS H 4.000 . 6.000 4.158 3.995 4.330 . 0 0 "[ . 1 . 2]" 1
222 1 24 SER QB 1 25 LYS H 4.000 . 5.000 3.648 3.361 3.891 . 0 0 "[ . 1 . 2]" 1
223 1 24 SER HA 1 25 LYS H 2.500 . 2.700 2.215 2.187 2.256 . 0 0 "[ . 1 . 2]" 1
224 1 24 SER HA 1 26 LEU H 4.000 . 5.000 3.579 3.432 3.999 . 0 0 "[ . 1 . 2]" 1
225 1 24 SER QB 1 27 PHE QD 4.000 . 7.400 4.703 4.246 5.672 . 0 0 "[ . 1 . 2]" 1
226 1 24 SER QB 1 27 PHE QE 4.000 . 7.400 6.540 6.037 7.216 . 0 0 "[ . 1 . 2]" 1
227 1 24 SER H 1 28 LYS H 4.000 . 6.000 4.638 4.372 4.828 . 0 0 "[ . 1 . 2]" 1
228 1 24 SER QB 1 28 LYS H 4.000 . 5.000 3.979 3.483 4.244 . 0 0 "[ . 1 . 2]" 1
229 1 24 SER H 1 29 LEU H 4.000 . 5.000 3.371 3.156 3.532 . 0 0 "[ . 1 . 2]" 1
230 1 24 SER QB 1 29 LEU H 3.000 . 3.500 3.244 2.686 3.474 . 0 0 "[ . 1 . 2]" 1
231 1 24 SER H 1 31 ASN H 4.000 . 5.000 3.840 3.493 4.215 . 0 0 "[ . 1 . 2]" 1
232 1 25 LYS H 1 26 LEU HG 4.000 . 6.000 5.198 3.896 6.029 0.029 3 0 "[ . 1 . 2]" 1
233 1 25 LYS QD 1 26 LEU H 4.000 . 7.000 4.560 3.627 5.580 . 0 0 "[ . 1 . 2]" 1
234 1 25 LYS QB 1 26 LEU H 4.000 . 6.000 3.120 2.706 3.618 . 0 0 "[ . 1 . 2]" 1
235 1 25 LYS HA 1 26 LEU H 4.000 . 5.000 3.488 3.427 3.546 . 0 0 "[ . 1 . 2]" 1
236 1 25 LYS H 1 26 LEU H 3.000 . 3.500 2.651 2.546 2.707 . 0 0 "[ . 1 . 2]" 1
237 1 26 LEU QB 1 27 PHE H 4.000 . 6.000 2.519 1.914 2.741 . 0 0 "[ . 1 . 2]" 1
238 1 26 LEU QB 1 27 PHE QE 4.000 . 8.400 3.448 2.851 4.140 . 0 0 "[ . 1 . 2]" 1
239 1 26 LEU QD 1 27 PHE QE 4.000 . 11.300 3.358 1.839 4.723 . 0 0 "[ . 1 . 2]" 1
240 1 26 LEU QD 1 27 PHE QD 4.000 . 10.300 3.344 2.345 4.058 . 0 0 "[ . 1 . 2]" 1
241 1 26 LEU QD 1 27 PHE HZ 4.000 . 8.900 5.030 3.467 6.518 . 0 0 "[ . 1 . 2]" 1
242 1 26 LEU H 1 27 PHE H 3.000 . 3.500 2.973 2.809 3.493 . 0 0 "[ . 1 . 2]" 1
243 1 26 LEU H 1 27 PHE QB 4.000 . 7.000 5.064 4.847 5.407 . 0 0 "[ . 1 . 2]" 1
244 1 26 LEU HA 1 27 PHE H 4.000 . 5.000 3.563 3.539 3.584 . 0 0 "[ . 1 . 2]" 1
245 1 26 LEU H 1 28 LYS H 4.000 . 6.000 3.774 3.681 3.887 . 0 0 "[ . 1 . 2]" 1
246 1 27 PHE HB2 1 28 LYS H 4.000 . 5.000 3.674 3.559 3.794 . 0 0 "[ . 1 . 2]" 1
247 1 27 PHE HB3 1 28 LYS H 4.000 . 5.000 4.155 3.924 4.310 . 0 0 "[ . 1 . 2]" 1
248 1 27 PHE H 1 28 LYS H 2.500 . 2.700 1.916 1.844 2.448 . 0 0 "[ . 1 . 2]" 1
249 1 27 PHE QE 1 28 LYS H 4.000 . 8.400 6.670 6.478 6.838 . 0 0 "[ . 1 . 2]" 1
250 1 27 PHE QE 1 28 LYS QG 4.000 . 8.400 6.222 6.006 6.469 . 0 0 "[ . 1 . 2]" 1
251 1 27 PHE QB 1 28 LYS QG 4.000 . 8.000 3.890 3.822 3.937 . 0 0 "[ . 1 . 2]" 1
252 1 27 PHE HA 1 28 LYS H 4.000 . 5.000 3.246 3.172 3.322 . 0 0 "[ . 1 . 2]" 1
253 1 27 PHE H 1 28 LYS HA 4.000 . 5.000 4.221 4.138 4.726 . 0 0 "[ . 1 . 2]" 1
254 1 27 PHE QE 1 29 LEU H 4.000 . 8.400 7.225 7.066 7.541 . 0 0 "[ . 1 . 2]" 1
255 1 27 PHE QB 1 29 LEU H 4.000 . 6.000 3.196 2.954 3.549 . 0 0 "[ . 1 . 2]" 1
256 1 27 PHE H 1 29 LEU H 4.000 . 5.000 2.996 2.817 3.370 . 0 0 "[ . 1 . 2]" 1
257 1 27 PHE QB 1 29 LEU QD 4.000 . 7.400 1.901 1.562 2.195 0.238 17 0 "[ . 1 . 2]" 1
258 1 27 PHE HB3 1 29 LEU QD 3.000 . 6.400 2.004 1.702 2.359 0.098 19 0 "[ . 1 . 2]" 1
259 1 27 PHE HB2 1 29 LEU QD 3.000 . 6.400 2.465 1.770 3.228 0.030 9 0 "[ . 1 . 2]" 1
260 1 27 PHE QD 1 29 LEU QB 4.000 . 9.400 4.904 4.705 5.043 . 0 0 "[ . 1 . 2]" 1
261 1 27 PHE QD 1 29 LEU QD 4.000 . 10.300 3.334 2.851 3.829 . 0 0 "[ . 1 . 2]" 1
262 1 27 PHE HZ 1 29 LEU QD 4.000 . 8.900 6.234 5.781 6.893 . 0 0 "[ . 1 . 2]" 1
263 1 27 PHE QE 1 29 LEU QB 4.000 . 8.400 6.735 6.571 6.858 . 0 0 "[ . 1 . 2]" 1
264 1 27 PHE QE 1 29 LEU QD 3.000 . 8.800 4.893 4.447 5.476 . 0 0 "[ . 1 . 2]" 1
265 1 28 LYS HA 1 29 LEU H 3.000 . 3.500 3.063 2.936 3.131 . 0 0 "[ . 1 . 2]" 1
266 1 28 LYS H 1 29 LEU H 3.000 . 3.500 2.495 2.360 2.560 . 0 0 "[ . 1 . 2]" 1
267 1 28 LYS QG 1 29 LEU H 4.000 . 6.000 4.142 4.050 4.261 . 0 0 "[ . 1 . 2]" 1
268 1 29 LEU QD 1 30 CYS H 4.000 . 7.900 3.559 3.199 3.832 . 0 0 "[ . 1 . 2]" 1
269 1 29 LEU HG 1 30 CYS H 4.000 . 7.000 4.823 4.089 5.064 . 0 0 "[ . 1 . 2]" 1
270 1 29 LEU QB 1 30 CYS H 3.000 . 4.500 2.480 2.244 2.695 . 0 0 "[ . 1 . 2]" 1
271 1 29 LEU HA 1 30 CYS H 2.500 . 2.700 2.517 2.439 2.602 . 0 0 "[ . 1 . 2]" 1
272 1 29 LEU H 1 30 CYS H 4.000 . 6.000 4.509 4.472 4.533 . 0 0 "[ . 1 . 2]" 1
273 1 30 CYS QB 1 31 ASN H 4.000 . 5.000 3.338 2.973 3.457 . 0 0 "[ . 1 . 2]" 1
274 1 30 CYS HA 1 31 ASN H 2.500 . 2.700 2.195 2.168 2.272 . 0 0 "[ . 1 . 2]" 1
275 1 30 CYS H 1 31 ASN H 4.000 . 6.000 4.535 4.497 4.592 . 0 0 "[ . 1 . 2]" 1
276 1 31 ASN HB3 1 32 PHE H 4.000 . 5.000 2.500 1.975 3.665 . 0 0 "[ . 1 . 2]" 1
277 1 31 ASN HA 1 32 PHE H 2.500 . 2.700 2.874 2.412 3.162 0.462 11 0 "[ . 1 . 2]" 1
278 1 31 ASN HA 1 32 PHE QD 4.000 . 8.400 5.057 3.881 6.197 . 0 0 "[ . 1 . 2]" 1
279 1 31 ASN HA 1 32 PHE QE 4.000 . 8.400 6.761 5.390 8.299 . 0 0 "[ . 1 . 2]" 1
280 1 32 PHE QB 1 33 SER H 4.000 . 6.000 2.170 1.827 3.235 . 0 0 "[ . 1 . 2]" 1
281 1 32 PHE QD 1 33 SER H 4.000 . 7.400 3.040 2.413 4.755 . 0 0 "[ . 1 . 2]" 1
282 1 32 PHE H 1 33 SER H 4.000 . 5.000 3.966 2.166 4.561 . 0 0 "[ . 1 . 2]" 1
283 1 32 PHE HA 1 33 SER H 3.000 . 3.500 2.955 2.488 3.561 0.061 12 0 "[ . 1 . 2]" 1
284 1 32 PHE QB 1 34 PHE H 4.000 . 6.000 4.268 2.375 6.051 0.051 12 0 "[ . 1 . 2]" 1
285 1 33 SER HB3 1 34 PHE H 4.000 . 6.000 3.458 1.960 4.611 . 0 0 "[ . 1 . 2]" 1
286 1 33 SER HA 1 34 PHE H 3.000 . 3.500 2.953 2.212 3.574 0.074 1 0 "[ . 1 . 2]" 1
287 1 33 SER HB2 1 34 PHE H 4.000 . 6.000 3.742 2.106 4.648 . 0 0 "[ . 1 . 2]" 1
288 1 33 SER H 1 34 PHE H 4.000 . 5.000 3.375 1.864 4.588 . 0 0 "[ . 1 . 2]" 1
289 1 2 CYS H 1 2 CYS HB3 3.000 . 3.500 2.752 2.511 3.274 . 0 0 "[ . 1 . 2]" 1
290 1 2 CYS H 1 2 CYS HB2 4.000 . 5.000 3.570 3.515 3.808 . 0 0 "[ . 1 . 2]" 1
291 1 2 CYS H 1 2 CYS HA 3.000 . 3.500 2.860 2.363 2.994 . 0 0 "[ . 1 . 2]" 1
292 1 3 LEU HA 1 3 LEU QD 3.000 . 5.000 2.427 1.823 3.021 . 0 0 "[ . 1 . 2]" 1
293 1 3 LEU HA 1 3 LEU HG 4.000 . 5.000 2.683 2.189 3.352 . 0 0 "[ . 1 . 2]" 1
294 1 3 LEU H 1 3 LEU HG . . 3.500 2.669 1.927 3.532 0.032 19 0 "[ . 1 . 2]" 1
295 1 3 LEU H 1 3 LEU HB3 3.000 . 3.500 3.563 3.506 3.628 0.128 9 0 "[ . 1 . 2]" 1
296 1 3 LEU H 1 3 LEU HB2 4.000 . 5.000 2.369 2.208 2.607 . 0 0 "[ . 1 . 2]" 1
297 1 3 LEU H 1 3 LEU QD 4.000 . 6.500 2.564 1.844 3.185 . 0 0 "[ . 1 . 2]" 1
298 1 4 GLU H 1 4 GLU QB 3.000 . 4.100 2.203 1.917 2.769 . 0 0 "[ . 1 . 2]" 1
299 1 4 GLU HA 1 4 GLU QG 3.000 . 4.100 2.132 1.898 2.473 . 0 0 "[ . 1 . 2]" 1
300 1 4 GLU H 1 4 GLU QG 3.000 . 4.500 3.789 2.833 4.161 . 0 0 "[ . 1 . 2]" 1
301 1 5 PHE H 1 5 PHE QB 2.500 . 3.300 2.012 1.928 2.177 . 0 0 "[ . 1 . 2]" 1
302 1 5 PHE H 1 5 PHE HA 3.000 . 3.500 2.920 2.837 2.956 . 0 0 "[ . 1 . 2]" 1
303 1 5 PHE QB 1 5 PHE QD 2.500 . 4.700 2.152 2.146 2.173 . 0 0 "[ . 1 . 2]" 1
304 1 5 PHE HA 1 5 PHE QD 3.000 . 5.500 3.176 2.480 3.583 . 0 0 "[ . 1 . 2]" 1
305 1 6 TRP H 1 6 TRP HE3 4.000 . 5.000 4.940 4.711 5.070 0.070 11 0 "[ . 1 . 2]" 1
306 1 6 TRP H 1 6 TRP HA 3.000 . 3.500 2.947 2.937 2.968 . 0 0 "[ . 1 . 2]" 1
307 1 6 TRP HA 1 6 TRP HD1 4.000 . 5.000 4.455 4.086 4.606 . 0 0 "[ . 1 . 2]" 1
308 1 6 TRP HA 1 6 TRP HE3 3.000 . 3.500 2.332 1.945 2.978 . 0 0 "[ . 1 . 2]" 1
309 1 6 TRP QB 1 6 TRP HE3 3.000 . 4.500 2.907 2.639 3.089 . 0 0 "[ . 1 . 2]" 1
310 1 7 TRP HA 1 7 TRP HE1 4.000 . 6.000 4.327 4.281 4.373 . 0 0 "[ . 1 . 2]" 1
311 1 7 TRP H 1 7 TRP QB 2.500 . 3.300 2.195 2.101 2.242 . 0 0 "[ . 1 . 2]" 1
312 1 7 TRP H 1 7 TRP HA 3.000 . 3.500 2.997 2.980 3.003 . 0 0 "[ . 1 . 2]" 1
313 1 7 TRP QB 1 7 TRP HD1 3.000 . 4.100 3.169 3.113 3.199 . 0 0 "[ . 1 . 2]" 1
314 1 7 TRP H 1 7 TRP HD1 3.000 . 3.500 3.471 3.323 3.549 0.049 14 0 "[ . 1 . 2]" 1
315 1 7 TRP HA 1 7 TRP HD1 4.000 . 5.000 2.001 1.862 2.162 . 0 0 "[ . 1 . 2]" 1
316 1 8 LYS H 1 8 LYS QG 3.000 . 4.500 1.841 1.748 1.985 0.052 16 0 "[ . 1 . 2]" 1
317 1 8 LYS H 1 8 LYS QB 3.000 . 4.100 2.758 2.660 2.967 . 0 0 "[ . 1 . 2]" 1
318 1 8 LYS H 1 8 LYS HA 3.000 . 3.500 2.762 2.718 2.788 . 0 0 "[ . 1 . 2]" 1
319 1 9 CYS H 1 9 CYS HA 3.000 . 3.500 2.961 2.942 3.000 . 0 0 "[ . 1 . 2]" 1
320 1 10 ASN H 1 10 ASN QB 3.000 . 4.100 2.741 2.598 3.200 . 0 0 "[ . 1 . 2]" 1
321 1 10 ASN HA 1 10 ASN QD 4.000 . 7.000 3.605 2.413 4.383 . 0 0 "[ . 1 . 2]" 1
322 1 11 PRO HA 1 11 PRO QD 3.000 . 4.500 3.316 3.261 3.351 . 0 0 "[ . 1 . 2]" 1
323 1 12 ASN H 1 12 ASN HB2 3.000 . 3.500 2.607 2.291 3.412 . 0 0 "[ . 1 . 2]" 1
324 1 12 ASN H 1 12 ASN HB3 4.000 . 5.000 2.643 2.207 2.956 . 0 0 "[ . 1 . 2]" 1
325 1 12 ASN H 1 12 ASN HA 3.000 . 3.500 2.960 2.927 2.990 . 0 0 "[ . 1 . 2]" 1
326 1 12 ASN HA 1 12 ASN HB3 3.000 . 3.500 3.023 2.996 3.040 . 0 0 "[ . 1 . 2]" 1
327 1 12 ASN HA 1 12 ASN HB2 3.000 . 3.500 2.570 2.395 2.674 . 0 0 "[ . 1 . 2]" 1
328 1 13 ASP H 1 13 ASP QB 3.000 . 4.100 2.710 2.403 3.315 . 0 0 "[ . 1 . 2]" 1
329 1 13 ASP H 1 13 ASP HA 3.000 . 3.500 2.945 2.859 2.998 . 0 0 "[ . 1 . 2]" 1
330 1 13 ASP HA 1 13 ASP QB 2.500 . 3.300 2.486 2.204 2.553 . 0 0 "[ . 1 . 2]" 1
331 1 14 ASP H 1 14 ASP QB 2.500 . 3.300 2.301 2.063 2.569 . 0 0 "[ . 1 . 2]" 1
332 1 14 ASP H 1 14 ASP HA 3.000 . 3.500 2.807 2.734 2.965 . 0 0 "[ . 1 . 2]" 1
333 1 15 LYS H 1 15 LYS QG 4.000 . 6.000 4.072 3.918 4.194 . 0 0 "[ . 1 . 2]" 1
334 1 15 LYS H 1 15 LYS QD 4.000 . 6.000 4.622 4.050 4.994 . 0 0 "[ . 1 . 2]" 1
335 1 15 LYS H 1 15 LYS HA 3.000 . 3.500 2.989 2.959 3.003 . 0 0 "[ . 1 . 2]" 1
336 1 15 LYS HA 1 15 LYS QG 3.000 . 4.500 2.344 2.029 2.922 . 0 0 "[ . 1 . 2]" 1
337 1 15 LYS HA 1 15 LYS QD 4.000 . 6.000 3.291 1.871 4.237 . 0 0 "[ . 1 . 2]" 1
338 1 15 LYS H 1 15 LYS QB 3.000 . 4.100 2.483 2.262 2.701 . 0 0 "[ . 1 . 2]" 1
339 1 16 CYS H 1 16 CYS HA 3.000 . 3.500 2.790 2.750 2.866 . 0 0 "[ . 1 . 2]" 1
340 1 16 CYS H 1 16 CYS QB 2.500 . 3.300 2.165 2.111 2.201 . 0 0 "[ . 1 . 2]" 1
341 1 17 CYS HA 1 17 CYS HB3 3.000 . 3.500 2.464 2.428 2.521 . 0 0 "[ . 1 . 2]" 1
342 1 17 CYS H 1 17 CYS HA 3.000 . 3.500 2.778 2.747 2.817 . 0 0 "[ . 1 . 2]" 1
343 1 17 CYS H 1 17 CYS HB2 3.000 . 3.500 2.581 2.451 2.649 . 0 0 "[ . 1 . 2]" 1
344 1 17 CYS H 1 17 CYS HB3 3.000 . 3.500 3.535 3.521 3.544 0.044 13 0 "[ . 1 . 2]" 1
345 1 18 ARG H 1 18 ARG QB 3.000 . 4.100 2.599 2.167 2.997 . 0 0 "[ . 1 . 2]" 1
346 1 18 ARG H 1 18 ARG QG 4.000 . 6.000 2.911 1.822 4.145 . 0 0 "[ . 1 . 2]" 1
347 1 18 ARG H 1 18 ARG QD 4.000 . 7.000 2.650 1.799 3.714 0.001 13 0 "[ . 1 . 2]" 1
348 1 18 ARG QB 1 18 ARG HE 4.000 . 5.600 3.536 2.267 4.370 . 0 0 "[ . 1 . 2]" 1
349 1 18 ARG HA 1 18 ARG QD 4.000 . 6.000 2.871 1.833 3.733 . 0 0 "[ . 1 . 2]" 1
350 1 20 LYS H 1 20 LYS QG 4.000 . 6.000 3.370 2.369 4.140 . 0 0 "[ . 1 . 2]" 1
351 1 20 LYS H 1 20 LYS QD 4.000 . 6.000 4.674 2.911 5.305 . 0 0 "[ . 1 . 2]" 1
352 1 20 LYS H 1 20 LYS QB 3.000 . 4.100 3.133 2.897 3.444 . 0 0 "[ . 1 . 2]" 1
353 1 20 LYS H 1 20 LYS HA 3.000 . 3.500 2.712 2.353 2.867 . 0 0 "[ . 1 . 2]" 1
354 1 20 LYS HA 1 20 LYS QB 2.500 . 3.300 2.365 2.167 2.552 . 0 0 "[ . 1 . 2]" 1
355 1 20 LYS HA 1 20 LYS QD 4.000 . 6.000 3.867 2.503 4.488 . 0 0 "[ . 1 . 2]" 1
356 1 20 LYS QB 1 20 LYS QD 3.000 . 4.100 2.099 1.890 2.356 . 0 0 "[ . 1 . 2]" 1
357 1 21 LEU H 1 21 LEU QD 4.000 . 6.500 3.065 2.357 3.610 . 0 0 "[ . 1 . 2]" 1
358 1 21 LEU H 1 21 LEU QB 3.000 . 4.500 2.563 2.391 2.734 . 0 0 "[ . 1 . 2]" 1
359 1 21 LEU H 1 21 LEU HG 4.000 . 5.000 2.930 2.366 3.503 . 0 0 "[ . 1 . 2]" 1
360 1 21 LEU HA 1 21 LEU HG 4.000 . 5.000 2.732 2.283 3.365 . 0 0 "[ . 1 . 2]" 1
361 1 21 LEU HA 1 21 LEU QD 4.000 . 4.900 2.457 1.839 3.090 . 0 0 "[ . 1 . 2]" 1
362 1 21 LEU HB2 1 21 LEU QD 2.500 . 3.800 2.122 1.890 2.416 . 0 0 "[ . 1 . 2]" 1
363 1 22 LYS H 1 22 LYS QB 3.000 . 4.100 2.778 2.688 3.217 . 0 0 "[ . 1 . 2]" 1
364 1 22 LYS H 1 22 LYS HA 3.000 . 3.500 2.899 2.892 2.907 . 0 0 "[ . 1 . 2]" 1
365 1 22 LYS QG 1 22 LYS QZ 4.000 . 7.000 2.798 1.795 3.407 0.005 17 0 "[ . 1 . 2]" 1
366 1 22 LYS H 1 22 LYS QG 4.000 . 7.000 4.061 2.171 4.396 . 0 0 "[ . 1 . 2]" 1
367 1 22 LYS HA 1 22 LYS QD 4.000 . 6.000 3.334 1.959 4.162 . 0 0 "[ . 1 . 2]" 1
368 1 23 CYS H 1 23 CYS QB . . 2.700 2.199 2.164 2.221 . 0 0 "[ . 1 . 2]" 1
369 1 24 SER H 1 24 SER QB 3.000 . 3.500 2.372 2.253 2.503 . 0 0 "[ . 1 . 2]" 1
370 1 24 SER H 1 24 SER HA 3.000 . 3.500 2.995 2.988 3.002 . 0 0 "[ . 1 . 2]" 1
371 1 25 LYS H 1 25 LYS QG 4.000 . 4.500 2.926 1.864 3.864 . 0 0 "[ . 1 . 2]" 1
372 1 25 LYS H 1 25 LYS QD 4.000 . 7.000 3.644 1.879 4.599 . 0 0 "[ . 1 . 2]" 1
373 1 25 LYS H 1 25 LYS QB 2.500 . 3.300 2.153 1.906 2.485 . 0 0 "[ . 1 . 2]" 1
374 1 25 LYS H 1 25 LYS HA 3.000 . 3.500 2.862 2.839 2.908 . 0 0 "[ . 1 . 2]" 1
375 1 25 LYS HA 1 25 LYS QD 4.000 . 6.000 3.748 2.444 4.417 . 0 0 "[ . 1 . 2]" 1
376 1 26 LEU H 1 26 LEU QD 4.000 . 7.500 2.447 1.807 3.344 . 0 0 "[ . 1 . 2]" 1
377 1 26 LEU H 1 26 LEU QB 3.000 . 4.100 2.191 1.961 2.520 . 0 0 "[ . 1 . 2]" 1
378 1 26 LEU H 1 26 LEU HA 3.000 . 3.500 2.765 2.745 2.816 . 0 0 "[ . 1 . 2]" 1
379 1 26 LEU HA 1 26 LEU HG 4.000 . 5.000 2.599 1.947 3.570 . 0 0 "[ . 1 . 2]" 1
380 1 26 LEU HA 1 26 LEU QD 3.000 . 5.000 2.425 1.781 2.919 0.019 4 0 "[ . 1 . 2]" 1
381 1 26 LEU H 1 26 LEU HG 4.000 . 5.000 2.967 1.894 3.842 . 0 0 "[ . 1 . 2]" 1
382 1 27 PHE H 1 27 PHE QB 3.000 . 4.100 2.476 2.166 2.624 . 0 0 "[ . 1 . 2]" 1
383 1 27 PHE H 1 27 PHE HA 3.000 . 3.500 2.988 2.966 3.004 . 0 0 "[ . 1 . 2]" 1
384 1 27 PHE HA 1 27 PHE QD 4.000 . 7.000 2.682 2.004 3.029 . 0 0 "[ . 1 . 2]" 1
385 1 27 PHE HA 1 27 PHE QE 4.000 . 7.000 4.353 4.120 4.500 . 0 0 "[ . 1 . 2]" 1
386 1 27 PHE HA 1 27 PHE HB3 3.000 . 3.500 2.619 2.557 2.714 . 0 0 "[ . 1 . 2]" 1
387 1 27 PHE HA 1 27 PHE HB2 3.000 . 3.500 3.002 2.962 3.022 . 0 0 "[ . 1 . 2]" 1
388 1 28 LYS H 1 28 LYS QG 3.000 . 4.500 2.473 2.409 2.594 . 0 0 "[ . 1 . 2]" 1
389 1 28 LYS H 1 28 LYS HB3 4.000 . 5.000 4.036 3.977 4.110 . 0 0 "[ . 1 . 2]" 1
390 1 28 LYS H 1 28 LYS HB2 4.000 . 5.000 3.803 3.780 3.833 . 0 0 "[ . 1 . 2]" 1
391 1 28 LYS H 1 28 LYS HA 2.500 . 2.700 2.375 2.372 2.382 . 0 0 "[ . 1 . 2]" 1
392 1 28 LYS HA 1 28 LYS QB 2.500 . 3.300 2.271 2.253 2.288 . 0 0 "[ . 1 . 2]" 1
393 1 28 LYS HA 1 28 LYS QG 2.500 . 3.700 2.667 2.620 2.717 . 0 0 "[ . 1 . 2]" 1
394 1 29 LEU H 1 29 LEU QD 4.000 . 7.200 2.750 1.941 3.182 . 0 0 "[ . 1 . 2]" 1
395 1 29 LEU H 1 29 LEU HG 4.000 . 5.000 2.919 2.112 4.301 . 0 0 "[ . 1 . 2]" 1
396 1 29 LEU HA 1 29 LEU HG 4.000 . 5.000 3.219 2.274 3.694 . 0 0 "[ . 1 . 2]" 1
397 1 29 LEU HA 1 29 LEU QD 2.500 . 4.900 2.138 1.783 2.968 0.017 3 0 "[ . 1 . 2]" 1
398 1 30 CYS H 1 30 CYS QB 2.500 . 3.300 2.317 2.260 2.388 . 0 0 "[ . 1 . 2]" 1
399 1 30 CYS H 1 30 CYS HA 3.000 . 3.500 2.952 2.936 2.970 . 0 0 "[ . 1 . 2]" 1
400 1 31 ASN H 1 31 ASN HB2 4.000 . 5.000 2.789 2.375 3.505 . 0 0 "[ . 1 . 2]" 1
401 1 31 ASN H 1 31 ASN HB3 4.000 . 5.000 2.803 2.716 2.872 . 0 0 "[ . 1 . 2]" 1
402 1 31 ASN HA 1 31 ASN QD 4.000 . 7.000 3.142 1.838 4.122 . 0 0 "[ . 1 . 2]" 1
403 1 31 ASN HA 1 31 ASN HB2 3.000 . 3.500 2.589 2.372 2.679 . 0 0 "[ . 1 . 2]" 1
404 1 32 PHE H 1 32 PHE QB 3.000 . 3.300 2.285 1.942 2.980 . 0 0 "[ . 1 . 2]" 1
405 1 32 PHE H 1 32 PHE HA 3.000 . 3.500 2.913 2.785 2.999 . 0 0 "[ . 1 . 2]" 1
406 1 32 PHE HA 1 32 PHE QD 3.000 . 5.500 2.386 1.911 3.059 . 0 0 "[ . 1 . 2]" 1
407 1 32 PHE H 1 32 PHE QD 4.000 . 7.400 3.574 2.816 4.459 . 0 0 "[ . 1 . 2]" 1
408 1 33 SER H 1 33 SER HB3 3.000 . 3.500 2.894 2.146 3.559 0.059 14 0 "[ . 1 . 2]" 1
409 1 33 SER H 1 33 SER HB2 4.000 . 5.000 2.871 1.982 3.547 . 0 0 "[ . 1 . 2]" 1
410 1 33 SER H 1 33 SER HA 3.000 . 3.500 2.926 2.379 3.004 . 0 0 "[ . 1 . 2]" 1
411 1 34 PHE H 1 34 PHE HB3 4.000 . 5.000 3.064 2.317 3.592 . 0 0 "[ . 1 . 2]" 1
412 1 34 PHE H 1 34 PHE HB2 4.000 . 5.000 2.808 1.990 3.989 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 9
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 CYS 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 2 CYS SG 1 17 CYS SG 2.020 . 2.040 2.021 2.019 2.023 . 0 0 "[ . 1 . 2]" 2
2 1 2 CYS CB 1 17 CYS SG 2.990 2.490 3.490 3.029 3.019 3.039 . 0 0 "[ . 1 . 2]" 2
3 1 2 CYS SG 1 17 CYS CB 2.990 2.490 3.490 3.031 3.020 3.041 . 0 0 "[ . 1 . 2]" 2
4 1 9 CYS SG 1 23 CYS SG 2.020 . 2.040 2.021 2.019 2.023 . 0 0 "[ . 1 . 2]" 2
5 1 9 CYS CB 1 23 CYS SG 2.990 2.490 3.490 3.028 3.018 3.045 . 0 0 "[ . 1 . 2]" 2
6 1 9 CYS SG 1 23 CYS CB 2.990 2.490 3.490 3.028 3.020 3.047 . 0 0 "[ . 1 . 2]" 2
7 1 16 CYS SG 1 30 CYS SG 2.020 . 2.040 2.021 2.018 2.022 . 0 0 "[ . 1 . 2]" 2
8 1 16 CYS CB 1 30 CYS SG 2.990 2.490 3.490 3.034 3.025 3.046 . 0 0 "[ . 1 . 2]" 2
9 1 16 CYS SG 1 30 CYS CB 2.990 2.490 3.490 3.006 2.999 3.014 . 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 12
_Distance_constraint_stats_list.Viol_count 99
_Distance_constraint_stats_list.Viol_total 1034.976
_Distance_constraint_stats_list.Viol_max 1.578
_Distance_constraint_stats_list.Viol_rms 0.4519
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2156
_Distance_constraint_stats_list.Viol_average_violations_only 0.5227
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 7 TRP 48.132 1.578 6 20 [*****+*************-]
1 9 CYS 1.064 0.106 18 0 "[ . 1 . 2]"
1 22 LYS 0.138 0.047 4 0 "[ . 1 . 2]"
1 24 SER 2.414 0.160 3 0 "[ . 1 . 2]"
1 28 LYS 1.064 0.106 18 0 "[ . 1 . 2]"
1 29 LEU 2.414 0.160 3 0 "[ . 1 . 2]"
1 30 CYS 48.132 1.578 6 20 [*****+*************-]
1 31 ASN 0.138 0.047 4 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 22 LYS O 1 31 ASN H 2.000 . 2.300 1.905 1.821 2.006 . 0 0 "[ . 1 . 2]" 3
2 1 22 LYS O 1 31 ASN N 3.000 2.800 3.300 2.850 2.753 2.950 0.047 4 0 "[ . 1 . 2]" 3
3 1 22 LYS H 1 31 ASN O 2.000 . 2.300 2.149 1.917 2.332 0.032 10 0 "[ . 1 . 2]" 3
4 1 22 LYS N 1 31 ASN O 3.000 2.800 3.300 2.981 2.790 3.107 0.010 8 0 "[ . 1 . 2]" 3
5 1 24 SER O 1 29 LEU H 2.000 . 2.300 2.421 2.378 2.460 0.160 3 0 "[ . 1 . 2]" 3
6 1 24 SER O 1 29 LEU N 3.000 2.800 3.300 3.128 2.999 3.179 . 0 0 "[ . 1 . 2]" 3
7 1 9 CYS H 1 28 LYS O 2.000 . 2.300 2.347 2.201 2.406 0.106 18 0 "[ . 1 . 2]" 3
8 1 9 CYS N 1 28 LYS O 3.000 2.800 3.300 3.053 2.882 3.230 . 0 0 "[ . 1 . 2]" 3
9 1 7 TRP H 1 30 CYS O 2.000 . 2.300 3.738 3.511 3.878 1.578 6 20 [*****+*************-] 3
10 1 7 TRP N 1 30 CYS O 3.000 2.800 3.300 4.240 4.072 4.363 1.063 2 20 [*+*****************-] 3
11 1 7 TRP O 1 30 CYS H 2.000 . 2.300 2.018 1.896 2.220 . 0 0 "[ . 1 . 2]" 3
12 1 7 TRP O 1 30 CYS N 3.000 2.800 3.300 2.800 2.695 2.933 0.105 13 0 "[ . 1 . 2]" 3
stop_
save_
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