NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
378471 |
1ha6   |
4703 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ha6
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 400
_Distance_constraint_stats_list.Viol_count 743
_Distance_constraint_stats_list.Viol_total 3206.179
_Distance_constraint_stats_list.Viol_max 0.864
_Distance_constraint_stats_list.Viol_rms 0.0890
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0200
_Distance_constraint_stats_list.Viol_average_violations_only 0.2158
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ALA 0.113 0.113 7 0 "[ . 1 . 2]"
1 2 SER 0.113 0.113 7 0 "[ . 1 . 2]"
1 3 ASN 0.579 0.579 2 1 "[ + . 1 . 2]"
1 4 TYR 1.342 0.204 2 0 "[ . 1 . 2]"
1 5 ASP 5.782 0.473 8 0 "[ . 1 . 2]"
1 6 CYS 9.777 0.608 2 2 "[ + . 1 . -2]"
1 7 CYS 12.276 0.676 10 7 "[ .* *+* . -* *]"
1 8 LEU 1.468 0.404 14 0 "[ . 1 . 2]"
1 9 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 TYR 12.750 0.783 16 2 "[ . 1 - .+ 2]"
1 11 ILE 18.787 0.563 8 17 "[*******+**** ** **-2]"
1 12 GLN 5.870 0.491 14 0 "[ . 1 . 2]"
1 13 THR 9.820 0.335 20 0 "[ . 1 . 2]"
1 14 PRO 14.442 0.462 2 0 "[ . 1 . 2]"
1 15 LEU 20.997 0.598 5 8 "[* + * -* ** *]"
1 16 PRO 22.061 0.864 16 20 [*-*************+****]
1 17 SER 4.931 0.307 5 0 "[ . 1 . 2]"
1 18 ARG 4.183 0.526 2 1 "[ + . 1 . 2]"
1 19 ALA 4.811 0.526 2 1 "[ + . 1 . 2]"
1 20 ILE 14.149 0.768 20 19 "[*************** **-+]"
1 21 VAL 4.548 0.252 10 0 "[ . 1 . 2]"
1 22 GLY 6.294 0.244 12 0 "[ . 1 . 2]"
1 23 PHE 5.626 0.699 20 2 "[ . -1 . +]"
1 24 THR 0.939 0.210 6 0 "[ . 1 . 2]"
1 25 ARG 4.731 0.775 10 3 "[ -. +* . 2]"
1 26 GLN 5.331 0.430 17 0 "[ . 1 . 2]"
1 27 MET 0.398 0.085 10 0 "[ . 1 . 2]"
1 32 CYS 0.208 0.060 7 0 "[ . 1 . 2]"
1 33 ASP 4.206 0.452 5 0 "[ . 1 . 2]"
1 34 ILE 0.718 0.579 2 1 "[ + . 1 . 2]"
1 35 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ALA 5.166 0.630 18 4 "[ .* 1 . -+ *]"
1 37 ILE 1.467 0.286 16 0 "[ . 1 . 2]"
1 38 ILE 1.017 0.188 17 0 "[ . 1 . 2]"
1 39 PHE 2.233 0.598 5 3 "[* + 1 . -]"
1 40 HIS 0.534 0.100 20 0 "[ . 1 . 2]"
1 41 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 LYS 0.628 0.103 6 0 "[ . 1 . 2]"
1 44 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 VAL 1.216 0.387 20 0 "[ . 1 . 2]"
1 48 CYS 6.167 0.783 16 5 "[ . -*** .+ 2]"
1 49 ALA 12.916 0.526 10 2 "[ . +* . 2]"
1 50 ASP 1.208 0.239 17 0 "[ . 1 . 2]"
1 51 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 GLN 0.364 0.130 18 0 "[ . 1 . 2]"
1 55 TRP 20.183 0.563 15 5 "[ . * -* +* 2]"
1 56 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 60 VAL 0.249 0.137 8 0 "[ . 1 . 2]"
1 62 LEU 3.028 0.699 20 2 "[ . -1 . +]"
1 63 LEU 1.794 0.243 8 0 "[ . 1 . 2]"
1 67 VAL 2.928 0.775 10 3 "[ -. +* . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 ALA HA 1 2 SER H . . 3.300 2.475 2.112 3.413 0.113 7 0 "[ . 1 . 2]" 1
2 1 1 ALA MB 1 2 SER H . . 7.030 3.162 1.883 3.743 . 0 0 "[ . 1 . 2]" 1
3 1 2 SER HA 1 3 ASN H . . 3.260 2.479 2.140 3.077 . 0 0 "[ . 1 . 2]" 1
4 1 3 ASN H 1 3 ASN HD21 . . 6.000 4.424 2.021 5.143 . 0 0 "[ . 1 . 2]" 1
5 1 3 ASN H 1 4 TYR QD . . 7.740 5.391 2.744 7.134 . 0 0 "[ . 1 . 2]" 1
6 1 3 ASN HA 1 4 TYR H . . 3.120 2.482 2.095 3.119 . 0 0 "[ . 1 . 2]" 1
7 1 3 ASN HD21 1 34 ILE MG . . 6.270 4.522 2.000 6.052 . 0 0 "[ . 1 . 2]" 1
8 1 3 ASN HD22 1 34 ILE MD . . 6.630 4.744 1.859 7.209 0.579 2 1 "[ + . 1 . 2]" 1
9 1 4 TYR H 1 4 TYR QB . . 2.800 2.242 1.950 2.586 . 0 0 "[ . 1 . 2]" 1
10 1 4 TYR HA 1 5 ASP H . . 2.720 2.345 2.106 2.759 0.039 17 0 "[ . 1 . 2]" 1
11 1 4 TYR QB 1 5 ASP H . . 4.020 3.283 2.222 3.932 . 0 0 "[ . 1 . 2]" 1
12 1 4 TYR QB 1 26 GLN QE . . 6.000 6.008 5.427 6.204 0.204 2 0 "[ . 1 . 2]" 1
13 1 4 TYR QD 1 33 ASP QB . . 8.140 3.654 2.617 6.728 . 0 0 "[ . 1 . 2]" 1
14 1 4 TYR QD 1 34 ILE HA . . 8.140 6.060 4.774 6.984 . 0 0 "[ . 1 . 2]" 1
15 1 5 ASP H 1 5 ASP HB2 . . 3.160 3.007 2.247 3.633 0.473 8 0 "[ . 1 . 2]" 1
16 1 5 ASP H 1 5 ASP HB3 . . 3.480 3.112 2.653 3.565 0.085 17 0 "[ . 1 . 2]" 1
17 1 5 ASP H 1 6 CYS H . . 3.260 3.059 2.546 3.373 0.113 7 0 "[ . 1 . 2]" 1
18 1 5 ASP HA 1 5 ASP HB3 . . 2.870 2.815 2.311 3.051 0.181 16 0 "[ . 1 . 2]" 1
19 1 5 ASP HA 1 6 CYS H . . 2.690 2.599 2.259 2.757 0.067 10 0 "[ . 1 . 2]" 1
20 1 5 ASP HA 1 10 TYR H . . 4.990 4.200 2.561 5.123 0.133 20 0 "[ . 1 . 2]" 1
21 1 6 CYS H 1 6 CYS QB . . 2.400 2.465 2.030 3.008 0.608 2 2 "[ + . 1 . -2]" 1
22 1 6 CYS HA 1 7 CYS H . . 3.500 3.566 3.268 3.653 0.153 2 0 "[ . 1 . 2]" 1
23 1 6 CYS HA 1 33 ASP QB . . 5.640 5.797 4.752 6.092 0.452 5 0 "[ . 1 . 2]" 1
24 1 6 CYS CB 1 32 CYS SG . . 3.100 2.991 2.851 3.160 0.060 7 0 "[ . 1 . 2]" 1
25 1 6 CYS QB 1 7 CYS H . . 2.940 2.280 1.532 2.945 0.005 4 0 "[ . 1 . 2]" 1
26 1 6 CYS QB 1 26 GLN QE . . 4.780 3.689 2.124 4.823 0.043 12 0 "[ . 1 . 2]" 1
27 1 6 CYS QB 1 32 CYS HA . . 4.240 2.335 1.632 4.295 0.055 7 0 "[ . 1 . 2]" 1
28 1 6 CYS QB 1 34 ILE MG . . 7.030 5.130 3.752 5.776 . 0 0 "[ . 1 . 2]" 1
29 1 6 CYS SG 1 32 CYS CB . . 3.100 3.065 2.949 3.127 0.027 10 0 "[ . 1 . 2]" 1
30 1 6 CYS SG 1 32 CYS SG . . 2.100 2.037 2.031 2.047 . 0 0 "[ . 1 . 2]" 1
31 1 7 CYS H 1 7 CYS HB2 . . 3.260 2.896 1.898 3.588 0.328 7 0 "[ . 1 . 2]" 1
32 1 7 CYS H 1 26 GLN QE . . 3.910 3.567 2.696 4.279 0.369 12 0 "[ . 1 . 2]" 1
33 1 7 CYS H 1 36 ALA MB . . 7.030 4.670 3.893 5.205 . 0 0 "[ . 1 . 2]" 1
34 1 7 CYS H 1 38 ILE MD . . 6.960 5.708 5.534 5.898 . 0 0 "[ . 1 . 2]" 1
35 1 7 CYS HA 1 8 LEU H . . 3.000 2.513 2.304 2.918 . 0 0 "[ . 1 . 2]" 1
36 1 7 CYS HA 1 8 LEU MD1 . . 7.030 5.421 3.364 6.263 . 0 0 "[ . 1 . 2]" 1
37 1 7 CYS CB 1 48 CYS SG . . 3.100 3.006 2.875 3.094 . 0 0 "[ . 1 . 2]" 1
38 1 7 CYS HB3 1 8 LEU H . . 4.160 3.519 2.460 4.109 . 0 0 "[ . 1 . 2]" 1
39 1 7 CYS HB3 1 26 GLN QE . . 6.000 3.966 2.095 5.647 . 0 0 "[ . 1 . 2]" 1
40 1 7 CYS HB3 1 36 ALA MB . . 4.870 4.617 4.097 5.500 0.630 18 4 "[ .* 1 . -+ *]" 1
41 1 7 CYS HB3 1 48 CYS HB2 . . 3.840 3.239 2.286 4.516 0.676 10 3 "[ . -+* . 2]" 1
42 1 7 CYS HB3 1 48 CYS HB3 . . 3.980 3.366 2.012 4.532 0.552 9 1 "[ . +1 . 2]" 1
43 1 7 CYS SG 1 48 CYS CB . . 3.100 3.005 2.905 3.150 0.050 13 0 "[ . 1 . 2]" 1
44 1 7 CYS SG 1 48 CYS SG . . 2.100 2.036 2.026 2.046 . 0 0 "[ . 1 . 2]" 1
45 1 8 LEU H 1 8 LEU QB . . 3.850 2.214 1.970 2.607 . 0 0 "[ . 1 . 2]" 1
46 1 8 LEU H 1 8 LEU MD1 . . 5.300 3.532 1.589 4.381 . 0 0 "[ . 1 . 2]" 1
47 1 8 LEU H 1 8 LEU MD2 . . 5.370 3.554 1.621 4.438 . 0 0 "[ . 1 . 2]" 1
48 1 8 LEU H 1 9 SER H . . 3.500 3.061 2.926 3.232 . 0 0 "[ . 1 . 2]" 1
49 1 8 LEU HA 1 8 LEU HG . . 4.420 2.674 1.900 3.678 . 0 0 "[ . 1 . 2]" 1
50 1 8 LEU HA 1 8 LEU MD1 . . 3.680 3.333 1.885 4.084 0.404 14 0 "[ . 1 . 2]" 1
51 1 8 LEU HA 1 9 SER H . . 3.950 3.535 3.452 3.632 . 0 0 "[ . 1 . 2]" 1
52 1 8 LEU QB 1 9 SER H . . 4.210 2.777 2.285 3.532 . 0 0 "[ . 1 . 2]" 1
53 1 8 LEU QB 1 9 SER QB . . 7.750 3.845 3.296 4.487 . 0 0 "[ . 1 . 2]" 1
54 1 8 LEU HG 1 9 SER H . . 6.000 4.180 1.955 5.419 . 0 0 "[ . 1 . 2]" 1
55 1 9 SER HA 1 10 TYR H . . 2.510 2.210 2.116 2.361 . 0 0 "[ . 1 . 2]" 1
56 1 9 SER HA 1 10 TYR QD . . 8.140 5.861 5.591 5.977 . 0 0 "[ . 1 . 2]" 1
57 1 9 SER QB 1 10 TYR H . . 3.920 3.106 2.848 3.554 . 0 0 "[ . 1 . 2]" 1
58 1 10 TYR H 1 10 TYR QB . . 2.870 2.138 2.080 2.193 . 0 0 "[ . 1 . 2]" 1
59 1 10 TYR HA 1 11 ILE H . . 2.690 2.388 2.274 2.611 . 0 0 "[ . 1 . 2]" 1
60 1 10 TYR HA 1 48 CYS HB2 . . 6.000 3.558 2.026 5.017 . 0 0 "[ . 1 . 2]" 1
61 1 10 TYR QB 1 11 ILE H . . 3.480 3.385 2.832 3.572 0.092 12 0 "[ . 1 . 2]" 1
62 1 10 TYR QB 1 50 ASP H . . 5.640 5.638 5.395 5.879 0.239 17 0 "[ . 1 . 2]" 1
63 1 10 TYR QB 1 48 CYS HB2 . . 6.000 5.380 4.050 6.783 0.783 16 2 "[ . 1 - .+ 2]" 1
64 1 10 TYR QB 1 49 ALA HA . . 5.100 5.484 5.301 5.545 0.445 4 0 "[ . 1 . 2]" 1
65 1 10 TYR QD 1 11 ILE H . . 6.270 2.904 2.542 3.178 . 0 0 "[ . 1 . 2]" 1
66 1 10 TYR QD 1 12 GLN HA . . 6.160 3.692 3.312 4.150 . 0 0 "[ . 1 . 2]" 1
67 1 10 TYR QD 1 14 PRO HG3 . . 6.770 6.586 5.686 7.204 0.434 17 0 "[ . 1 . 2]" 1
68 1 10 TYR QD 1 36 ALA HA . . 8.100 5.912 5.122 6.791 . 0 0 "[ . 1 . 2]" 1
69 1 10 TYR QD 1 36 ALA MB . . 7.300 4.026 3.408 4.845 . 0 0 "[ . 1 . 2]" 1
70 1 10 TYR QD 1 37 ILE H . . 8.140 6.592 5.461 7.435 . 0 0 "[ . 1 . 2]" 1
71 1 10 TYR QD 1 50 ASP H . . 7.600 4.029 3.743 4.235 . 0 0 "[ . 1 . 2]" 1
72 1 10 TYR QD 1 50 ASP HA . . 6.560 5.360 5.005 5.796 . 0 0 "[ . 1 . 2]" 1
73 1 10 TYR QD 1 50 ASP HB2 . . 8.140 4.172 3.920 4.452 . 0 0 "[ . 1 . 2]" 1
74 1 10 TYR QD 1 51 PRO HD3 . . 8.140 7.221 6.597 7.694 . 0 0 "[ . 1 . 2]" 1
75 1 10 TYR QE 1 14 PRO HG2 . . 8.130 6.751 6.299 7.215 . 0 0 "[ . 1 . 2]" 1
76 1 10 TYR QE 1 14 PRO HG3 . . 8.130 5.093 4.539 5.628 . 0 0 "[ . 1 . 2]" 1
77 1 10 TYR QE 1 34 ILE MG . . 8.980 5.897 5.503 6.374 . 0 0 "[ . 1 . 2]" 1
78 1 10 TYR QE 1 34 ILE MD . . 7.470 3.558 3.157 4.402 . 0 0 "[ . 1 . 2]" 1
79 1 10 TYR QE 1 36 ALA HA . . 7.000 4.948 3.969 5.978 . 0 0 "[ . 1 . 2]" 1
80 1 10 TYR QE 1 36 ALA MB . . 6.590 4.039 3.375 4.808 . 0 0 "[ . 1 . 2]" 1
81 1 10 TYR QE 1 37 ILE H . . 7.380 5.875 4.766 6.909 . 0 0 "[ . 1 . 2]" 1
82 1 10 TYR QE 1 50 ASP HA . . 5.900 3.689 2.944 4.396 . 0 0 "[ . 1 . 2]" 1
83 1 10 TYR QE 1 51 PRO HD2 . . 8.020 5.490 5.074 5.828 . 0 0 "[ . 1 . 2]" 1
84 1 10 TYR QE 1 51 PRO HD3 . . 6.800 5.771 4.978 6.365 . 0 0 "[ . 1 . 2]" 1
85 1 10 TYR QE 1 55 TRP HZ2 . . 8.130 5.293 4.696 5.989 . 0 0 "[ . 1 . 2]" 1
86 1 11 ILE H 1 11 ILE HA . . 3.050 2.820 2.748 2.932 . 0 0 "[ . 1 . 2]" 1
87 1 11 ILE H 1 11 ILE HB . . 2.940 2.399 1.990 2.638 . 0 0 "[ . 1 . 2]" 1
88 1 11 ILE H 1 11 ILE MG . . 4.150 2.322 2.025 3.336 . 0 0 "[ . 1 . 2]" 1
89 1 11 ILE H 1 11 ILE QG . . 3.520 3.943 3.220 4.083 0.563 8 15 "[*******+*1 * ** **-2]" 1
90 1 11 ILE H 1 48 CYS HB2 . . 6.000 4.590 3.680 5.759 . 0 0 "[ . 1 . 2]" 1
91 1 11 ILE H 1 53 GLN QE . . 6.000 5.620 4.654 6.130 0.130 18 0 "[ . 1 . 2]" 1
92 1 11 ILE HA 1 11 ILE HB . . 2.800 2.495 2.425 2.813 0.013 13 0 "[ . 1 . 2]" 1
93 1 11 ILE HA 1 11 ILE QG . . 3.730 2.784 2.086 3.006 . 0 0 "[ . 1 . 2]" 1
94 1 11 ILE HA 1 12 GLN H . . 2.510 2.185 2.078 2.252 . 0 0 "[ . 1 . 2]" 1
95 1 11 ILE HB 1 13 THR H . . 4.500 4.651 4.521 4.727 0.227 5 0 "[ . 1 . 2]" 1
96 1 11 ILE HB 1 47 VAL MG1 . . 4.690 2.556 1.987 4.084 . 0 0 "[ . 1 . 2]" 1
97 1 11 ILE MG 1 12 GLN H . . 5.620 4.211 3.798 4.291 . 0 0 "[ . 1 . 2]" 1
98 1 11 ILE MG 1 13 THR H . . 4.800 3.607 2.334 3.929 . 0 0 "[ . 1 . 2]" 1
99 1 11 ILE MG 1 14 PRO HG2 . . 7.030 4.850 3.970 5.182 . 0 0 "[ . 1 . 2]" 1
100 1 11 ILE MG 1 15 LEU H . . 7.030 4.736 4.031 5.117 . 0 0 "[ . 1 . 2]" 1
101 1 11 ILE MG 1 49 ALA HA . . 5.700 2.245 1.866 3.648 . 0 0 "[ . 1 . 2]" 1
102 1 11 ILE MG 1 55 TRP HZ2 . . 3.820 1.847 1.570 2.130 . 0 0 "[ . 1 . 2]" 1
103 1 11 ILE MG 1 55 TRP HH2 . . 4.290 3.236 3.049 3.351 . 0 0 "[ . 1 . 2]" 1
104 1 11 ILE QG 1 12 GLN H . . 4.160 4.058 3.290 4.243 0.083 16 0 "[ . 1 . 2]" 1
105 1 11 ILE QG 1 13 THR H . . 4.130 2.745 2.242 4.056 . 0 0 "[ . 1 . 2]" 1
106 1 11 ILE QG 1 49 ALA HA . . 3.910 4.090 3.066 4.436 0.526 10 2 "[ . +* . 2]" 1
107 1 11 ILE QG 1 55 TRP HZ2 . . 3.980 2.660 2.332 3.499 . 0 0 "[ . 1 . 2]" 1
108 1 11 ILE QG 1 49 ALA MB . . 7.030 2.667 1.746 3.476 . 0 0 "[ . 1 . 2]" 1
109 1 11 ILE QG 1 55 TRP HE1 . . 5.350 4.929 4.655 5.542 0.192 10 0 "[ . 1 . 2]" 1
110 1 11 ILE MD 1 14 PRO HG3 . . 7.030 5.757 5.135 6.030 . 0 0 "[ . 1 . 2]" 1
111 1 11 ILE MD 1 15 LEU QB . . 7.030 4.394 3.991 4.848 . 0 0 "[ . 1 . 2]" 1
112 1 11 ILE MD 1 55 TRP HZ2 . . 4.870 4.043 2.488 4.311 . 0 0 "[ . 1 . 2]" 1
113 1 11 ILE MD 1 55 TRP HH2 . . 4.980 3.095 1.506 3.479 . 0 0 "[ . 1 . 2]" 1
114 1 11 ILE MD 1 56 VAL QG . . 8.060 5.084 3.610 5.581 . 0 0 "[ . 1 . 2]" 1
115 1 12 GLN H 1 12 GLN HG2 . . 4.060 2.744 2.173 3.717 . 0 0 "[ . 1 . 2]" 1
116 1 12 GLN H 1 12 GLN HG3 . . 3.340 3.245 2.233 3.831 0.491 14 0 "[ . 1 . 2]" 1
117 1 12 GLN H 1 13 THR H . . 2.690 2.784 2.577 2.869 0.179 6 0 "[ . 1 . 2]" 1
118 1 12 GLN HA 1 12 GLN HG2 . . 3.980 3.064 1.996 3.990 0.010 19 0 "[ . 1 . 2]" 1
119 1 12 GLN HA 1 12 GLN HG3 . . 3.620 3.526 2.989 3.897 0.277 1 0 "[ . 1 . 2]" 1
120 1 12 GLN QB 1 13 THR H . . 5.510 3.476 3.089 3.847 . 0 0 "[ . 1 . 2]" 1
121 1 12 GLN HG2 1 13 THR H . . 6.000 4.012 2.584 5.156 . 0 0 "[ . 1 . 2]" 1
122 1 13 THR H 1 13 THR HA . . 3.010 2.865 2.824 2.900 . 0 0 "[ . 1 . 2]" 1
123 1 13 THR H 1 13 THR HB . . 2.830 2.888 2.773 3.005 0.175 13 0 "[ . 1 . 2]" 1
124 1 13 THR H 1 13 THR MG . . 4.620 3.784 3.746 3.827 . 0 0 "[ . 1 . 2]" 1
125 1 13 THR HA 1 13 THR HB . . 2.940 2.938 2.925 2.967 0.027 15 0 "[ . 1 . 2]" 1
126 1 13 THR HA 1 14 PRO HD3 . . 2.620 2.356 2.140 2.565 . 0 0 "[ . 1 . 2]" 1
127 1 13 THR HA 1 14 PRO HD2 . . 3.050 1.996 1.896 2.103 . 0 0 "[ . 1 . 2]" 1
128 1 13 THR HB 1 14 PRO HD3 . . 6.000 5.038 4.881 5.169 . 0 0 "[ . 1 . 2]" 1
129 1 13 THR HB 1 14 PRO HD2 . . 4.600 4.775 4.632 4.935 0.335 20 0 "[ . 1 . 2]" 1
130 1 13 THR MG 1 14 PRO HD3 . . 5.590 4.393 4.170 4.583 . 0 0 "[ . 1 . 2]" 1
131 1 13 THR MG 1 14 PRO HD2 . . 4.720 3.494 3.122 3.830 . 0 0 "[ . 1 . 2]" 1
132 1 13 THR MG 1 16 PRO HD3 . . 7.030 5.544 5.211 5.961 . 0 0 "[ . 1 . 2]" 1
133 1 14 PRO HA 1 14 PRO HB3 . . 2.900 2.243 2.225 2.261 . 0 0 "[ . 1 . 2]" 1
134 1 14 PRO HA 1 15 LEU H . . 2.540 2.190 2.156 2.249 . 0 0 "[ . 1 . 2]" 1
135 1 14 PRO HA 1 15 LEU HG . . 6.000 3.960 3.026 4.401 . 0 0 "[ . 1 . 2]" 1
136 1 14 PRO HA 1 44 ARG QD . . 6.880 6.277 5.683 6.423 . 0 0 "[ . 1 . 2]" 1
137 1 14 PRO HA 1 47 VAL MG1 . . 7.030 4.394 4.099 4.874 . 0 0 "[ . 1 . 2]" 1
138 1 14 PRO HA 1 55 TRP HZ2 . . 4.060 2.763 2.534 3.013 . 0 0 "[ . 1 . 2]" 1
139 1 14 PRO HA 1 55 TRP HH2 . . 5.320 3.062 2.847 3.184 . 0 0 "[ . 1 . 2]" 1
140 1 14 PRO HB2 1 15 LEU H . . 3.730 3.840 3.206 4.065 0.335 16 0 "[ . 1 . 2]" 1
141 1 14 PRO HB2 1 55 TRP QB . . 4.810 4.192 3.871 4.379 . 0 0 "[ . 1 . 2]" 1
142 1 14 PRO HB2 1 55 TRP HD1 . . 5.140 3.420 3.192 3.628 . 0 0 "[ . 1 . 2]" 1
143 1 14 PRO HG2 1 55 TRP HD1 . . 4.630 4.921 4.506 5.092 0.462 2 0 "[ . 1 . 2]" 1
144 1 14 PRO HG2 1 55 TRP HE1 . . 6.000 4.300 4.026 4.503 . 0 0 "[ . 1 . 2]" 1
145 1 14 PRO HG3 1 53 GLN QG . . 6.000 4.576 3.620 5.313 . 0 0 "[ . 1 . 2]" 1
146 1 14 PRO HG3 1 55 TRP HD1 . . 5.030 4.868 4.610 5.000 . 0 0 "[ . 1 . 2]" 1
147 1 15 LEU H 1 15 LEU QB . . 3.480 2.976 2.790 3.237 . 0 0 "[ . 1 . 2]" 1
148 1 15 LEU H 1 15 LEU HG . . 3.840 2.060 1.839 2.327 . 0 0 "[ . 1 . 2]" 1
149 1 15 LEU H 1 15 LEU MD2 . . 4.440 2.402 1.761 3.570 . 0 0 "[ . 1 . 2]" 1
150 1 15 LEU H 1 55 TRP HE3 . . 4.270 4.304 3.688 4.503 0.233 2 0 "[ . 1 . 2]" 1
151 1 15 LEU H 1 55 TRP HZ3 . . 4.520 3.300 2.966 3.529 . 0 0 "[ . 1 . 2]" 1
152 1 15 LEU H 1 55 TRP HZ2 . . 6.000 4.194 3.748 4.544 . 0 0 "[ . 1 . 2]" 1
153 1 15 LEU H 1 55 TRP HH2 . . 3.800 3.224 2.986 3.443 . 0 0 "[ . 1 . 2]" 1
154 1 15 LEU HA 1 15 LEU HG . . 4.130 3.633 3.442 3.733 . 0 0 "[ . 1 . 2]" 1
155 1 15 LEU HA 1 16 PRO HD2 . . 2.830 2.760 2.671 2.864 0.034 18 0 "[ . 1 . 2]" 1
156 1 15 LEU HA 1 16 PRO HD3 . . 2.580 2.417 2.257 2.512 . 0 0 "[ . 1 . 2]" 1
157 1 15 LEU QB 1 16 PRO QG . . 5.570 3.789 3.694 3.914 . 0 0 "[ . 1 . 2]" 1
158 1 15 LEU QB 1 55 TRP HZ3 . . 4.420 4.832 4.586 4.980 0.560 15 5 "[ . * -* +* 2]" 1
159 1 15 LEU QB 1 41 THR HB . . 6.000 5.521 5.118 5.732 . 0 0 "[ . 1 . 2]" 1
160 1 15 LEU QB 1 41 THR MG . . 5.260 3.980 3.629 4.191 . 0 0 "[ . 1 . 2]" 1
161 1 15 LEU HG 1 16 PRO HD2 . . 5.680 4.616 4.460 4.876 . 0 0 "[ . 1 . 2]" 1
162 1 15 LEU HG 1 16 PRO HD3 . . 6.000 5.405 5.217 5.566 . 0 0 "[ . 1 . 2]" 1
163 1 15 LEU HG 1 20 ILE MD . . 4.690 2.669 2.156 3.636 . 0 0 "[ . 1 . 2]" 1
164 1 15 LEU HG 1 47 VAL MG1 . . 3.970 3.781 3.169 4.357 0.387 20 0 "[ . 1 . 2]" 1
165 1 15 LEU HG 1 55 TRP HZ3 . . 3.480 3.018 2.645 3.523 0.043 16 0 "[ . 1 . 2]" 1
166 1 15 LEU HG 1 55 TRP HH2 . . 6.000 3.708 3.345 4.121 . 0 0 "[ . 1 . 2]" 1
167 1 15 LEU MD1 1 20 ILE MD . . 6.290 2.043 1.614 2.409 . 0 0 "[ . 1 . 2]" 1
168 1 15 LEU MD1 1 39 PHE HB2 . . 5.010 4.832 4.197 5.608 0.598 5 3 "[* + 1 . -]" 1
169 1 15 LEU MD1 1 39 PHE HB3 . . 5.230 4.258 3.748 4.871 . 0 0 "[ . 1 . 2]" 1
170 1 15 LEU MD1 1 41 THR HB . . 7.030 3.156 2.514 3.642 . 0 0 "[ . 1 . 2]" 1
171 1 15 LEU MD1 1 55 TRP HH2 . . 4.720 4.762 3.721 5.283 0.563 15 1 "[ . 1 + 2]" 1
172 1 15 LEU QD 1 16 PRO QG . . 7.450 4.365 3.875 4.593 . 0 0 "[ . 1 . 2]" 1
173 1 15 LEU QD 1 16 PRO HD2 . . 6.480 3.468 3.121 3.579 . 0 0 "[ . 1 . 2]" 1
174 1 15 LEU QD 1 16 PRO HD3 . . 7.230 4.488 4.117 4.609 . 0 0 "[ . 1 . 2]" 1
175 1 15 LEU QD 1 17 SER QB . . 9.010 5.749 4.910 6.008 . 0 0 "[ . 1 . 2]" 1
176 1 15 LEU QD 1 20 ILE QG . . 6.690 3.205 1.783 3.560 . 0 0 "[ . 1 . 2]" 1
177 1 15 LEU QD 1 39 PHE HB2 . . 8.130 4.314 3.824 4.817 . 0 0 "[ . 1 . 2]" 1
178 1 15 LEU QD 1 41 THR HB . . 8.130 3.092 2.494 3.515 . 0 0 "[ . 1 . 2]" 1
179 1 16 PRO HA 1 16 PRO HB3 . . 2.720 2.294 2.260 2.323 . 0 0 "[ . 1 . 2]" 1
180 1 16 PRO HA 1 16 PRO QG . . 2.690 3.542 3.533 3.554 0.864 16 20 [*-*************+****] 1
181 1 16 PRO HA 1 17 SER H . . 2.440 2.317 2.258 2.456 0.016 16 0 "[ . 1 . 2]" 1
182 1 16 PRO HB2 1 17 SER H . . 3.590 3.117 2.795 3.282 . 0 0 "[ . 1 . 2]" 1
183 1 16 PRO HB3 1 17 SER H . . 3.520 3.766 3.621 3.827 0.307 5 0 "[ . 1 . 2]" 1
184 1 16 PRO QG 1 19 ALA MB . . 7.030 3.139 2.810 3.493 . 0 0 "[ . 1 . 2]" 1
185 1 16 PRO HD2 1 18 ARG QB . . 6.880 5.003 4.222 5.926 . 0 0 "[ . 1 . 2]" 1
186 1 16 PRO HD2 1 19 ALA MB . . 4.620 3.172 3.052 3.244 . 0 0 "[ . 1 . 2]" 1
187 1 16 PRO HD2 1 41 THR MG . . 7.030 5.778 5.259 6.139 . 0 0 "[ . 1 . 2]" 1
188 1 16 PRO HD3 1 19 ALA MB . . 5.340 4.625 4.540 4.690 . 0 0 "[ . 1 . 2]" 1
189 1 17 SER H 1 17 SER QB . . 3.710 2.445 2.299 2.639 . 0 0 "[ . 1 . 2]" 1
190 1 17 SER H 1 18 ARG H . . 3.080 2.795 2.690 2.923 . 0 0 "[ . 1 . 2]" 1
191 1 17 SER HA 1 18 ARG H . . 3.880 3.397 3.317 3.442 . 0 0 "[ . 1 . 2]" 1
192 1 17 SER QB 1 18 ARG H . . 4.210 3.763 3.686 3.864 . 0 0 "[ . 1 . 2]" 1
193 1 17 SER QB 1 18 ARG QG . . 7.750 5.368 4.577 6.130 . 0 0 "[ . 1 . 2]" 1
194 1 17 SER QB 1 20 ILE H . . 5.110 4.199 4.079 4.467 . 0 0 "[ . 1 . 2]" 1
195 1 17 SER QB 1 20 ILE HB . . 5.150 3.087 2.907 3.357 . 0 0 "[ . 1 . 2]" 1
196 1 17 SER QB 1 20 ILE MG . . 7.800 3.661 3.404 3.975 . 0 0 "[ . 1 . 2]" 1
197 1 17 SER QB 1 20 ILE QG . . 5.580 4.001 3.663 4.646 . 0 0 "[ . 1 . 2]" 1
198 1 17 SER QB 1 20 ILE MD . . 5.170 3.470 3.046 3.681 . 0 0 "[ . 1 . 2]" 1
199 1 17 SER QB 1 59 ALA MB . . 6.790 2.220 1.956 2.489 . 0 0 "[ . 1 . 2]" 1
200 1 17 SER QB 1 62 LEU H . . 6.880 6.140 5.806 6.263 . 0 0 "[ . 1 . 2]" 1
201 1 17 SER QB 1 62 LEU MD1 . . 7.900 4.763 4.022 5.939 . 0 0 "[ . 1 . 2]" 1
202 1 17 SER QB 1 62 LEU MD2 . . 7.360 5.200 3.537 5.889 . 0 0 "[ . 1 . 2]" 1
203 1 17 SER QB 1 62 LEU QD . . 8.320 4.234 3.509 4.898 . 0 0 "[ . 1 . 2]" 1
204 1 18 ARG H 1 18 ARG HA . . 2.980 2.840 2.798 2.905 . 0 0 "[ . 1 . 2]" 1
205 1 18 ARG H 1 18 ARG QB . . 3.740 2.126 1.909 2.327 . 0 0 "[ . 1 . 2]" 1
206 1 18 ARG H 1 18 ARG QG . . 4.460 3.134 2.311 3.918 . 0 0 "[ . 1 . 2]" 1
207 1 18 ARG H 1 19 ALA H . . 2.980 2.685 2.579 2.772 . 0 0 "[ . 1 . 2]" 1
208 1 18 ARG HA 1 19 ALA H . . 3.440 3.422 3.254 3.511 0.071 4 0 "[ . 1 . 2]" 1
209 1 18 ARG HA 1 20 ILE H . . 4.700 3.875 3.767 4.004 . 0 0 "[ . 1 . 2]" 1
210 1 18 ARG HB3 1 19 ALA H . . 3.660 3.718 3.081 4.186 0.526 2 1 "[ + . 1 . 2]" 1
211 1 18 ARG QG 1 19 ALA H . . 6.550 4.174 2.384 4.743 . 0 0 "[ . 1 . 2]" 1
212 1 19 ALA H 1 19 ALA HA . . 3.010 2.962 2.945 2.977 . 0 0 "[ . 1 . 2]" 1
213 1 19 ALA H 1 20 ILE H . . 2.720 2.230 2.057 2.361 . 0 0 "[ . 1 . 2]" 1
214 1 19 ALA HA 1 20 ILE H . . 3.550 3.317 3.129 3.412 . 0 0 "[ . 1 . 2]" 1
215 1 19 ALA HA 1 42 LYS H . . 4.420 4.430 4.325 4.523 0.103 6 0 "[ . 1 . 2]" 1
216 1 19 ALA MB 1 20 ILE H . . 4.900 3.424 3.230 3.680 . 0 0 "[ . 1 . 2]" 1
217 1 19 ALA MB 1 20 ILE MD . . 8.060 2.490 2.273 3.956 . 0 0 "[ . 1 . 2]" 1
218 1 19 ALA MB 1 41 THR HA . . 5.770 4.463 4.231 4.672 . 0 0 "[ . 1 . 2]" 1
219 1 19 ALA MB 1 41 THR HB . . 4.540 3.121 2.857 3.515 . 0 0 "[ . 1 . 2]" 1
220 1 19 ALA MB 1 41 THR MG . . 7.300 3.085 2.385 3.592 . 0 0 "[ . 1 . 2]" 1
221 1 19 ALA MB 1 42 LYS QB . . 7.900 4.978 4.246 5.648 . 0 0 "[ . 1 . 2]" 1
222 1 20 ILE H 1 20 ILE HB . . 2.690 2.256 2.138 2.379 . 0 0 "[ . 1 . 2]" 1
223 1 20 ILE H 1 20 ILE QG . . 2.900 3.596 3.229 3.668 0.768 20 19 "[*************** **-+]" 1
224 1 20 ILE H 1 20 ILE MD . . 5.160 2.631 2.431 3.456 . 0 0 "[ . 1 . 2]" 1
225 1 20 ILE HA 1 20 ILE QG . . 3.550 2.285 2.171 2.393 . 0 0 "[ . 1 . 2]" 1
226 1 20 ILE HA 1 21 VAL H . . 2.470 2.072 2.043 2.122 . 0 0 "[ . 1 . 2]" 1
227 1 20 ILE HA 1 21 VAL QG . . 6.060 3.879 3.328 4.352 . 0 0 "[ . 1 . 2]" 1
228 1 20 ILE HA 1 41 THR HA . . 2.690 2.277 1.907 2.535 . 0 0 "[ . 1 . 2]" 1
229 1 20 ILE HA 1 41 THR HB . . 6.000 3.732 3.255 4.494 . 0 0 "[ . 1 . 2]" 1
230 1 20 ILE HA 1 42 LYS H . . 4.960 4.311 3.658 4.767 . 0 0 "[ . 1 . 2]" 1
231 1 20 ILE HB 1 21 VAL H . . 4.490 4.476 4.417 4.560 0.070 6 0 "[ . 1 . 2]" 1
232 1 20 ILE MG 1 21 VAL H . . 4.000 3.154 3.010 3.291 . 0 0 "[ . 1 . 2]" 1
233 1 20 ILE MG 1 21 VAL HA . . 5.880 3.911 3.781 4.030 . 0 0 "[ . 1 . 2]" 1
234 1 20 ILE MG 1 22 GLY H . . 3.860 3.094 2.814 3.195 . 0 0 "[ . 1 . 2]" 1
235 1 20 ILE MG 1 23 PHE QB . . 4.540 2.498 2.337 2.730 . 0 0 "[ . 1 . 2]" 1
236 1 20 ILE MG 1 39 PHE H . . 7.030 5.684 5.558 5.811 . 0 0 "[ . 1 . 2]" 1
237 1 20 ILE MG 1 39 PHE HA . . 6.960 3.469 3.328 3.622 . 0 0 "[ . 1 . 2]" 1
238 1 20 ILE MG 1 39 PHE HB2 . . 6.450 4.769 4.638 4.940 . 0 0 "[ . 1 . 2]" 1
239 1 20 ILE MG 1 39 PHE QD . . 6.090 1.967 1.849 2.017 . 0 0 "[ . 1 . 2]" 1
240 1 20 ILE MG 1 39 PHE QE . . 6.630 2.125 1.887 2.343 . 0 0 "[ . 1 . 2]" 1
241 1 20 ILE MG 1 40 HIS H . . 5.440 3.063 2.801 3.362 . 0 0 "[ . 1 . 2]" 1
242 1 20 ILE MG 1 41 THR HA . . 6.060 4.064 3.629 4.392 . 0 0 "[ . 1 . 2]" 1
243 1 20 ILE QG 1 37 ILE MG . . 5.590 4.767 4.666 4.852 . 0 0 "[ . 1 . 2]" 1
244 1 20 ILE QG 1 39 PHE HB3 . . 3.520 2.534 2.169 2.949 . 0 0 "[ . 1 . 2]" 1
245 1 20 ILE QG 1 41 THR MG . . 6.160 2.197 1.595 2.645 . 0 0 "[ . 1 . 2]" 1
246 1 20 ILE QG 1 23 PHE QD . . 8.120 4.489 4.277 4.705 . 0 0 "[ . 1 . 2]" 1
247 1 20 ILE QG 1 59 ALA MB . . 4.290 3.348 2.936 3.891 . 0 0 "[ . 1 . 2]" 1
248 1 20 ILE MD 1 39 PHE HB3 . . 5.730 3.788 3.416 4.234 . 0 0 "[ . 1 . 2]" 1
249 1 20 ILE MD 1 39 PHE QD . . 7.750 3.859 3.131 4.066 . 0 0 "[ . 1 . 2]" 1
250 1 20 ILE MD 1 39 PHE QE . . 8.500 3.915 2.520 4.100 . 0 0 "[ . 1 . 2]" 1
251 1 20 ILE MD 1 47 VAL MG2 . . 8.060 5.054 4.604 5.397 . 0 0 "[ . 1 . 2]" 1
252 1 20 ILE MD 1 47 VAL MG1 . . 7.190 4.173 3.654 4.454 . 0 0 "[ . 1 . 2]" 1
253 1 20 ILE MD 1 55 TRP HE3 . . 7.030 3.345 2.710 3.817 . 0 0 "[ . 1 . 2]" 1
254 1 20 ILE MD 1 55 TRP HZ3 . . 4.580 2.432 2.002 2.833 . 0 0 "[ . 1 . 2]" 1
255 1 20 ILE MD 1 59 ALA MB . . 6.110 3.821 2.324 4.170 . 0 0 "[ . 1 . 2]" 1
256 1 21 VAL H 1 21 VAL HB . . 3.440 2.846 2.086 3.692 0.252 10 0 "[ . 1 . 2]" 1
257 1 21 VAL H 1 21 VAL QG . . 4.040 2.457 1.920 2.898 . 0 0 "[ . 1 . 2]" 1
258 1 21 VAL H 1 22 GLY H . . 2.580 2.369 2.250 2.495 . 0 0 "[ . 1 . 2]" 1
259 1 21 VAL H 1 41 THR HA . . 2.940 2.133 1.799 2.628 . 0 0 "[ . 1 . 2]" 1
260 1 21 VAL H 1 41 THR HB . . 6.000 4.386 3.956 4.767 . 0 0 "[ . 1 . 2]" 1
261 1 21 VAL H 1 41 THR MG . . 6.560 3.739 3.266 4.564 . 0 0 "[ . 1 . 2]" 1
262 1 21 VAL HA 1 21 VAL HB . . 2.800 2.619 2.437 2.790 . 0 0 "[ . 1 . 2]" 1
263 1 21 VAL HA 1 22 GLY H . . 3.550 3.565 3.542 3.585 0.035 17 0 "[ . 1 . 2]" 1
264 1 21 VAL HB 1 22 GLY H . . 3.520 3.555 3.289 3.764 0.244 12 0 "[ . 1 . 2]" 1
265 1 21 VAL HB 1 41 THR HA . . 6.000 4.117 2.671 5.846 . 0 0 "[ . 1 . 2]" 1
266 1 21 VAL QG 1 22 GLY H . . 4.900 2.308 2.247 2.390 . 0 0 "[ . 1 . 2]" 1
267 1 21 VAL QG 1 40 HIS HB2 . . 4.690 3.287 3.021 3.537 . 0 0 "[ . 1 . 2]" 1
268 1 21 VAL QG 1 40 HIS HB3 . . 5.190 3.845 3.492 4.084 . 0 0 "[ . 1 . 2]" 1
269 1 21 VAL QG 1 40 HIS HD2 . . 6.420 5.065 4.774 5.384 . 0 0 "[ . 1 . 2]" 1
270 1 21 VAL QG 1 41 THR HA . . 4.440 3.134 2.436 3.703 . 0 0 "[ . 1 . 2]" 1
271 1 21 VAL QG 1 41 THR HB . . 6.700 4.649 4.116 5.255 . 0 0 "[ . 1 . 2]" 1
272 1 21 VAL QG 1 42 LYS H . . 4.720 3.496 2.703 3.896 . 0 0 "[ . 1 . 2]" 1
273 1 21 VAL QG 1 42 LYS HA . . 4.580 3.109 2.903 3.285 . 0 0 "[ . 1 . 2]" 1
274 1 21 VAL QG 1 23 PHE QD . . 8.830 5.270 5.122 5.356 . 0 0 "[ . 1 . 2]" 1
275 1 21 VAL QG 1 42 LYS QG . . 7.220 3.211 2.134 3.970 . 0 0 "[ . 1 . 2]" 1
276 1 22 GLY N 1 40 HIS O . . 3.300 3.140 2.986 3.245 . 0 0 "[ . 1 . 2]" 1
277 1 22 GLY H 1 22 GLY HA2 . . 3.050 2.627 2.566 2.675 . 0 0 "[ . 1 . 2]" 1
278 1 22 GLY H 1 22 GLY HA3 . . 2.760 2.937 2.919 2.953 0.193 13 0 "[ . 1 . 2]" 1
279 1 22 GLY H 1 40 HIS H . . 3.340 3.269 3.004 3.440 0.100 20 0 "[ . 1 . 2]" 1
280 1 22 GLY H 1 40 HIS HB2 . . 4.240 2.955 2.744 3.112 . 0 0 "[ . 1 . 2]" 1
281 1 22 GLY H 1 40 HIS HB3 . . 5.210 4.409 3.992 4.642 . 0 0 "[ . 1 . 2]" 1
282 1 22 GLY H 1 40 HIS O . . 2.300 2.212 2.075 2.349 0.049 13 0 "[ . 1 . 2]" 1
283 1 22 GLY H 1 41 THR HA . . 4.420 3.817 3.428 4.217 . 0 0 "[ . 1 . 2]" 1
284 1 22 GLY HA2 1 40 HIS HD2 . . 6.000 3.343 3.060 3.594 . 0 0 "[ . 1 . 2]" 1
285 1 22 GLY QA 1 23 PHE H . . 3.850 2.190 2.119 2.264 . 0 0 "[ . 1 . 2]" 1
286 1 22 GLY QA 1 23 PHE QD . . 9.000 2.884 2.490 3.317 . 0 0 "[ . 1 . 2]" 1
287 1 22 GLY QA 1 40 HIS HD2 . . 6.120 3.231 2.975 3.456 . 0 0 "[ . 1 . 2]" 1
288 1 22 GLY QA 1 63 LEU MD1 . . 7.800 5.831 5.720 5.917 . 0 0 "[ . 1 . 2]" 1
289 1 22 GLY O 1 40 HIS N . . 3.300 2.684 2.585 2.763 . 0 0 "[ . 1 . 2]" 1
290 1 22 GLY O 1 40 HIS H . . 2.300 1.854 1.723 2.003 . 0 0 "[ . 1 . 2]" 1
291 1 23 PHE H 1 23 PHE QB . . 3.520 3.192 3.046 3.392 . 0 0 "[ . 1 . 2]" 1
292 1 23 PHE H 1 40 HIS HD2 . . 4.630 3.411 2.772 3.899 . 0 0 "[ . 1 . 2]" 1
293 1 23 PHE HA 1 23 PHE QB . . 2.800 2.168 2.158 2.177 . 0 0 "[ . 1 . 2]" 1
294 1 23 PHE HA 1 24 THR H . . 2.650 2.387 2.195 2.495 . 0 0 "[ . 1 . 2]" 1
295 1 23 PHE HA 1 37 ILE MG . . 6.310 4.573 4.279 4.820 . 0 0 "[ . 1 . 2]" 1
296 1 23 PHE HA 1 39 PHE HA . . 2.900 2.637 2.330 2.847 . 0 0 "[ . 1 . 2]" 1
297 1 23 PHE HA 1 39 PHE QD . . 6.970 4.063 3.920 4.139 . 0 0 "[ . 1 . 2]" 1
298 1 23 PHE HA 1 40 HIS H . . 3.340 3.215 3.071 3.359 0.019 10 0 "[ . 1 . 2]" 1
299 1 23 PHE HA 1 40 HIS HD2 . . 3.980 2.286 2.091 2.419 . 0 0 "[ . 1 . 2]" 1
300 1 23 PHE QB 1 24 THR H . . 2.980 2.267 2.088 2.540 . 0 0 "[ . 1 . 2]" 1
301 1 23 PHE QB 1 37 ILE MG . . 4.220 2.567 2.277 2.776 . 0 0 "[ . 1 . 2]" 1
302 1 23 PHE QB 1 39 PHE HA . . 5.060 1.875 1.761 2.001 . 0 0 "[ . 1 . 2]" 1
303 1 23 PHE QB 1 39 PHE QD . . 6.250 1.820 1.652 1.912 . 0 0 "[ . 1 . 2]" 1
304 1 23 PHE QB 1 39 PHE QE . . 6.720 3.289 3.163 3.391 . 0 0 "[ . 1 . 2]" 1
305 1 23 PHE QB 1 60 VAL HA . . 6.000 5.839 5.590 6.137 0.137 8 0 "[ . 1 . 2]" 1
306 1 23 PHE QB 1 63 LEU QB . . 6.000 5.298 5.226 5.363 . 0 0 "[ . 1 . 2]" 1
307 1 23 PHE QB 1 63 LEU MD1 . . 7.030 4.226 4.016 4.386 . 0 0 "[ . 1 . 2]" 1
308 1 23 PHE QB 1 40 HIS H . . 4.920 2.840 2.623 3.086 . 0 0 "[ . 1 . 2]" 1
309 1 23 PHE QB 1 59 ALA MB . . 4.830 4.117 3.948 4.299 . 0 0 "[ . 1 . 2]" 1
310 1 23 PHE QB 1 60 VAL QG . . 6.920 4.528 4.231 5.056 . 0 0 "[ . 1 . 2]" 1
311 1 23 PHE QB 1 63 LEU MD2 . . 5.730 5.812 5.625 5.973 0.243 8 0 "[ . 1 . 2]" 1
312 1 23 PHE QD 1 37 ILE MG . . 6.590 2.206 2.021 2.391 . 0 0 "[ . 1 . 2]" 1
313 1 23 PHE QD 1 37 ILE MD . . 7.420 4.179 3.627 4.493 . 0 0 "[ . 1 . 2]" 1
314 1 23 PHE QD 1 60 VAL HA . . 7.010 4.021 3.858 4.278 . 0 0 "[ . 1 . 2]" 1
315 1 23 PHE QD 1 60 VAL QG . . 7.710 3.135 2.873 3.435 . 0 0 "[ . 1 . 2]" 1
316 1 23 PHE QD 1 63 LEU QB . . 6.360 3.923 3.889 3.961 . 0 0 "[ . 1 . 2]" 1
317 1 23 PHE QD 1 63 LEU HG . . 6.500 5.680 5.532 5.740 . 0 0 "[ . 1 . 2]" 1
318 1 23 PHE QD 1 63 LEU MD2 . . 9.150 4.219 4.058 4.456 . 0 0 "[ . 1 . 2]" 1
319 1 23 PHE QD 1 63 LEU MD1 . . 6.520 2.779 2.616 2.850 . 0 0 "[ . 1 . 2]" 1
320 1 23 PHE QE 1 37 ILE MG . . 9.080 3.443 3.114 3.873 . 0 0 "[ . 1 . 2]" 1
321 1 23 PHE QE 1 37 ILE MD . . 8.390 4.665 3.904 4.910 . 0 0 "[ . 1 . 2]" 1
322 1 23 PHE QE 1 60 VAL HA . . 7.010 1.930 1.819 2.129 . 0 0 "[ . 1 . 2]" 1
323 1 23 PHE QE 1 60 VAL QG . . 7.390 2.624 2.368 2.861 . 0 0 "[ . 1 . 2]" 1
324 1 23 PHE QE 1 63 LEU H . . 8.120 3.648 3.533 3.698 . 0 0 "[ . 1 . 2]" 1
325 1 23 PHE QE 1 63 LEU QB . . 6.860 2.129 1.985 2.299 . 0 0 "[ . 1 . 2]" 1
326 1 23 PHE QE 1 63 LEU HG . . 6.390 4.292 4.100 4.564 . 0 0 "[ . 1 . 2]" 1
327 1 23 PHE QE 1 63 LEU MD1 . . 9.110 2.216 2.044 2.457 . 0 0 "[ . 1 . 2]" 1
328 1 23 PHE HZ 1 60 VAL QG . . 4.620 4.354 4.129 4.601 . 0 0 "[ . 1 . 2]" 1
329 1 23 PHE HZ 1 62 LEU MD2 . . 5.370 5.400 4.347 6.069 0.699 20 2 "[ . -1 . +]" 1
330 1 23 PHE HZ 1 63 LEU HG . . 5.240 4.804 4.622 4.958 . 0 0 "[ . 1 . 2]" 1
331 1 23 PHE HD2 1 24 THR HA . . 4.270 4.044 3.589 4.480 0.210 6 0 "[ . 1 . 2]" 1
332 1 24 THR N 1 38 ILE O . . 3.300 2.705 2.618 2.769 . 0 0 "[ . 1 . 2]" 1
333 1 24 THR H 1 24 THR HB . . 3.370 2.990 2.876 3.115 . 0 0 "[ . 1 . 2]" 1
334 1 24 THR H 1 24 THR MG . . 4.800 3.966 3.878 4.001 . 0 0 "[ . 1 . 2]" 1
335 1 24 THR H 1 37 ILE MG . . 6.450 3.503 3.122 3.660 . 0 0 "[ . 1 . 2]" 1
336 1 24 THR H 1 38 ILE H . . 3.480 3.342 3.168 3.464 . 0 0 "[ . 1 . 2]" 1
337 1 24 THR H 1 38 ILE HB . . 3.770 3.038 2.677 3.442 . 0 0 "[ . 1 . 2]" 1
338 1 24 THR H 1 38 ILE O . . 2.100 1.782 1.698 1.862 . 0 0 "[ . 1 . 2]" 1
339 1 24 THR H 1 39 PHE HA . . 5.000 3.665 3.529 3.784 . 0 0 "[ . 1 . 2]" 1
340 1 24 THR H 1 39 PHE QE . . 8.120 5.959 5.644 6.280 . 0 0 "[ . 1 . 2]" 1
341 1 24 THR H 1 40 HIS HD2 . . 6.000 4.186 3.770 4.519 . 0 0 "[ . 1 . 2]" 1
342 1 24 THR HA 1 24 THR HB . . 3.080 3.008 2.990 3.035 . 0 0 "[ . 1 . 2]" 1
343 1 24 THR HA 1 25 ARG H . . 2.580 2.457 2.368 2.535 . 0 0 "[ . 1 . 2]" 1
344 1 24 THR HB 1 25 ARG H . . 3.190 3.146 2.986 3.231 0.041 15 0 "[ . 1 . 2]" 1
345 1 24 THR HB 1 38 ILE HB . . 3.800 2.488 2.112 2.797 . 0 0 "[ . 1 . 2]" 1
346 1 24 THR HB 1 38 ILE MG . . 5.880 2.858 2.598 3.388 . 0 0 "[ . 1 . 2]" 1
347 1 24 THR HB 1 38 ILE MD . . 5.660 3.220 2.420 3.857 . 0 0 "[ . 1 . 2]" 1
348 1 24 THR MG 1 25 ARG H . . 4.470 1.741 1.559 1.941 . 0 0 "[ . 1 . 2]" 1
349 1 24 THR MG 1 38 ILE HB . . 5.160 4.094 3.767 4.354 . 0 0 "[ . 1 . 2]" 1
350 1 24 THR MG 1 38 ILE MG . . 8.060 3.983 3.776 4.370 . 0 0 "[ . 1 . 2]" 1
351 1 24 THR MG 1 38 ILE MD . . 6.720 3.960 3.251 4.473 . 0 0 "[ . 1 . 2]" 1
352 1 24 THR MG 1 40 HIS HD2 . . 7.030 5.491 5.036 5.789 . 0 0 "[ . 1 . 2]" 1
353 1 24 THR MG 1 40 HIS HE1 . . 7.030 5.883 5.791 5.934 . 0 0 "[ . 1 . 2]" 1
354 1 24 THR O 1 38 ILE N . . 3.100 2.903 2.850 2.970 . 0 0 "[ . 1 . 2]" 1
355 1 24 THR O 1 38 ILE H . . 2.100 2.109 1.987 2.147 0.047 17 0 "[ . 1 . 2]" 1
356 1 25 ARG HA 1 26 GLN H . . 2.440 2.224 2.169 2.270 . 0 0 "[ . 1 . 2]" 1
357 1 25 ARG HA 1 37 ILE MD . . 4.620 2.841 2.372 3.671 . 0 0 "[ . 1 . 2]" 1
358 1 25 ARG HA 1 38 ILE H . . 3.620 3.561 3.377 3.714 0.094 4 0 "[ . 1 . 2]" 1
359 1 25 ARG HA 1 38 ILE HB . . 6.000 4.657 4.516 4.870 . 0 0 "[ . 1 . 2]" 1
360 1 25 ARG HA 1 38 ILE MG . . 6.850 5.848 5.717 6.045 . 0 0 "[ . 1 . 2]" 1
361 1 25 ARG HB2 1 37 ILE HA . . 6.000 6.039 5.799 6.286 0.286 16 0 "[ . 1 . 2]" 1
362 1 25 ARG HB2 1 37 ILE MD . . 5.550 5.035 4.573 5.654 0.104 8 0 "[ . 1 . 2]" 1
363 1 25 ARG HB2 1 60 VAL QG . . 6.340 5.103 4.650 5.486 . 0 0 "[ . 1 . 2]" 1
364 1 25 ARG QG 1 37 ILE HG13 . . 6.880 5.731 5.232 6.442 . 0 0 "[ . 1 . 2]" 1
365 1 25 ARG QG 1 37 ILE MD . . 6.100 3.413 2.883 4.002 . 0 0 "[ . 1 . 2]" 1
366 1 25 ARG QG 1 38 ILE MD . . 7.900 5.844 5.716 5.977 . 0 0 "[ . 1 . 2]" 1
367 1 25 ARG QG 1 51 PRO HB3 . . 6.880 6.207 5.904 6.507 . 0 0 "[ . 1 . 2]" 1
368 1 25 ARG QG 1 67 VAL H . . 6.880 6.237 6.095 6.318 . 0 0 "[ . 1 . 2]" 1
369 1 25 ARG HE 1 67 VAL MG2 . . 7.030 6.077 3.730 7.805 0.775 10 3 "[ -. +* . 2]" 1
370 1 26 GLN N 1 36 ALA O . . 3.300 2.927 2.841 3.072 . 0 0 "[ . 1 . 2]" 1
371 1 26 GLN H 1 26 GLN HB3 . . 3.080 2.769 2.433 2.891 . 0 0 "[ . 1 . 2]" 1
372 1 26 GLN H 1 36 ALA MB . . 6.700 4.632 4.496 4.758 . 0 0 "[ . 1 . 2]" 1
373 1 26 GLN H 1 36 ALA O . . 2.300 2.167 2.048 2.271 . 0 0 "[ . 1 . 2]" 1
374 1 26 GLN H 1 36 ALA H . . 3.260 3.337 3.282 3.372 0.112 13 0 "[ . 1 . 2]" 1
375 1 26 GLN H 1 37 ILE HA . . 4.880 3.244 3.020 3.384 . 0 0 "[ . 1 . 2]" 1
376 1 26 GLN H 1 37 ILE MD . . 6.560 3.000 2.469 4.593 . 0 0 "[ . 1 . 2]" 1
377 1 26 GLN HA 1 27 MET H . . 2.470 2.106 2.012 2.215 . 0 0 "[ . 1 . 2]" 1
378 1 26 GLN HA 1 27 MET ME . . 6.090 3.663 2.082 4.857 . 0 0 "[ . 1 . 2]" 1
379 1 26 GLN HA 1 36 ALA MB . . 7.030 5.295 5.096 5.440 . 0 0 "[ . 1 . 2]" 1
380 1 26 GLN HA 1 38 ILE HB . . 6.000 5.355 4.994 5.840 . 0 0 "[ . 1 . 2]" 1
381 1 26 GLN HB3 1 36 ALA H . . 3.440 2.201 1.997 2.429 . 0 0 "[ . 1 . 2]" 1
382 1 26 GLN HB3 1 36 ALA MB . . 4.540 2.676 2.449 2.836 . 0 0 "[ . 1 . 2]" 1
383 1 26 GLN HB3 1 38 ILE MD . . 5.700 3.228 2.753 3.596 . 0 0 "[ . 1 . 2]" 1
384 1 26 GLN HB2 1 26 GLN QE . . 3.620 3.274 2.905 4.050 0.430 17 0 "[ . 1 . 2]" 1
385 1 26 GLN HB2 1 36 ALA H . . 5.350 3.874 3.667 4.169 . 0 0 "[ . 1 . 2]" 1
386 1 26 GLN HB2 1 36 ALA MB . . 4.040 3.608 3.339 3.702 . 0 0 "[ . 1 . 2]" 1
387 1 26 GLN HB2 1 38 ILE MD . . 4.620 1.873 1.510 2.239 . 0 0 "[ . 1 . 2]" 1
388 1 26 GLN HG3 1 27 MET H . . 4.240 4.011 3.471 4.281 0.041 15 0 "[ . 1 . 2]" 1
389 1 26 GLN HG3 1 36 ALA H . . 6.000 4.924 3.881 5.369 . 0 0 "[ . 1 . 2]" 1
390 1 26 GLN HG3 1 38 ILE H . . 6.000 5.655 5.231 6.188 0.188 17 0 "[ . 1 . 2]" 1
391 1 26 GLN HG2 1 27 MET H . . 3.980 3.468 2.461 4.065 0.085 10 0 "[ . 1 . 2]" 1
392 1 26 GLN HG2 1 27 MET HB2 . . 6.000 5.482 4.414 6.020 0.020 9 0 "[ . 1 . 2]" 1
393 1 26 GLN QE 1 32 CYS HB2 . . 4.920 3.221 2.452 4.338 . 0 0 "[ . 1 . 2]" 1
394 1 26 GLN QE 1 32 CYS HB3 . . 6.000 3.203 2.150 4.107 . 0 0 "[ . 1 . 2]" 1
395 1 26 GLN QE 1 34 ILE H . . 6.000 4.361 3.135 5.068 . 0 0 "[ . 1 . 2]" 1
396 1 26 GLN QE 1 34 ILE HB . . 6.000 5.600 4.134 6.088 0.088 18 0 "[ . 1 . 2]" 1
397 1 26 GLN QE 1 36 ALA H . . 6.000 2.895 2.497 3.427 . 0 0 "[ . 1 . 2]" 1
398 1 26 GLN QE 1 36 ALA MB . . 4.400 1.728 1.399 2.132 . 0 0 "[ . 1 . 2]" 1
399 1 26 GLN QE 1 27 MET H . . 6.000 5.265 4.193 5.748 . 0 0 "[ . 1 . 2]" 1
400 1 26 GLN QE 1 35 ASN H . . 6.000 5.303 4.211 5.866 . 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 477
_Distance_constraint_stats_list.Viol_count 1005
_Distance_constraint_stats_list.Viol_total 3569.242
_Distance_constraint_stats_list.Viol_max 1.243
_Distance_constraint_stats_list.Viol_rms 0.0832
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0187
_Distance_constraint_stats_list.Viol_average_violations_only 0.1776
_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 27 MET 6.139 0.359 12 0 "[ . 1 . 2]"
1 28 ALA 3.410 0.354 19 0 "[ . 1 . 2]"
1 29 ASP 23.233 0.959 17 7 "[ * . ** 1 * -. + *2]"
1 30 GLU 2.832 0.190 19 0 "[ . 1 . 2]"
1 31 ALA 3.415 0.150 19 0 "[ . 1 . 2]"
1 32 CYS 23.186 0.959 17 7 "[ * . ** 1 * -. + *2]"
1 33 ASP 2.147 0.203 19 0 "[ . 1 . 2]"
1 34 ILE 11.649 0.525 18 1 "[ . 1 . + 2]"
1 35 ASN 6.817 0.525 18 1 "[ . 1 . + 2]"
1 36 ALA 12.941 0.769 12 18 "[-****** ***+ *******]"
1 37 ILE 5.044 0.551 8 1 "[ . + 1 . 2]"
1 38 ILE 0.334 0.088 3 0 "[ . 1 . 2]"
1 39 PHE 5.728 0.391 20 0 "[ . 1 . 2]"
1 40 HIS 12.397 0.438 3 0 "[ . 1 . 2]"
1 41 THR 11.706 0.438 3 0 "[ . 1 . 2]"
1 42 LYS 0.369 0.105 7 0 "[ . 1 . 2]"
1 43 LYS 4.605 0.323 15 0 "[ . 1 . 2]"
1 44 ARG 2.832 0.182 2 0 "[ . 1 . 2]"
1 45 LYS 4.426 0.726 15 5 "[ * .* 1 * + - 2]"
1 46 SER 7.038 0.726 15 5 "[ * .* 1 * + - 2]"
1 47 VAL 0.873 0.274 1 0 "[ . 1 . 2]"
1 48 CYS 0.334 0.088 3 0 "[ . 1 . 2]"
1 49 ALA 0.147 0.072 13 0 "[ . 1 . 2]"
1 50 ASP 2.769 0.169 10 0 "[ . 1 . 2]"
1 51 PRO 16.225 0.878 7 19 "[-*****+***** *******]"
1 52 LYS 0.163 0.087 19 0 "[ . 1 . 2]"
1 53 GLN 5.372 0.878 7 3 "[ . +*-1 . 2]"
1 54 ASN 6.997 0.555 2 3 "[-+ *. 1 . 2]"
1 55 TRP 10.529 0.555 2 3 "[-+ *. 1 . 2]"
1 56 VAL 8.864 0.420 8 0 "[ . 1 . 2]"
1 57 LYS 8.428 0.285 19 0 "[ . 1 . 2]"
1 58 ARG 8.290 0.305 14 0 "[ . 1 . 2]"
1 59 ALA 2.412 0.263 8 0 "[ . 1 . 2]"
1 60 VAL 19.675 1.243 8 19 [****.**+***********-]
1 61 ASN 4.473 0.305 14 0 "[ . 1 . 2]"
1 62 LEU 15.619 1.243 8 19 [****.**+***********-]
1 63 LEU 3.076 0.207 2 0 "[ . 1 . 2]"
1 64 SER 1.154 0.316 2 0 "[ . 1 . 2]"
1 65 LEU 16.131 0.780 20 20 [*******-***********+]
1 66 ARG 19.747 0.780 20 20 [*******-***********+]
1 67 VAL 1.657 0.119 14 0 "[ . 1 . 2]"
1 68 LYS 2.568 0.520 20 1 "[ . 1 . +]"
1 69 LYS 0.760 0.170 14 0 "[ . 1 . 2]"
1 70 MET 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 27 MET H 1 27 MET HB3 . . 3.410 3.360 2.513 3.769 0.359 12 0 "[ . 1 . 2]" 2
2 1 27 MET H 1 27 MET HG3 . . 4.310 2.708 2.053 4.082 . 0 0 "[ . 1 . 2]" 2
3 1 27 MET H 1 28 ALA H . . 4.630 4.574 4.389 4.653 0.023 16 0 "[ . 1 . 2]" 2
4 1 27 MET HA 1 27 MET HB3 . . 2.900 2.388 2.316 2.473 . 0 0 "[ . 1 . 2]" 2
5 1 27 MET HA 1 28 ALA MB . . 6.340 3.913 3.868 3.964 . 0 0 "[ . 1 . 2]" 2
6 1 27 MET HA 1 35 ASN HA . . 3.660 3.247 2.685 3.708 0.048 13 0 "[ . 1 . 2]" 2
7 1 27 MET HA 1 36 ALA H . . 5.000 4.376 4.041 4.722 . 0 0 "[ . 1 . 2]" 2
8 1 27 MET HB2 1 28 ALA H . . 3.480 3.160 2.051 3.807 0.327 12 0 "[ . 1 . 2]" 2
9 1 27 MET HB3 1 28 ALA H . . 3.260 2.902 2.433 3.614 0.354 19 0 "[ . 1 . 2]" 2
10 1 28 ALA H 1 29 ASP H . . 4.270 4.222 3.933 4.330 0.060 7 0 "[ . 1 . 2]" 2
11 1 28 ALA H 1 34 ILE HA . . 5.710 5.099 4.460 5.519 . 0 0 "[ . 1 . 2]" 2
12 1 28 ALA HA 1 29 ASP H . . 2.470 2.198 2.145 2.253 . 0 0 "[ . 1 . 2]" 2
13 1 28 ALA HA 1 33 ASP HA . . 3.590 3.195 2.793 3.526 . 0 0 "[ . 1 . 2]" 2
14 1 28 ALA HA 1 34 ILE H . . 3.340 3.226 3.147 3.303 . 0 0 "[ . 1 . 2]" 2
15 1 28 ALA MB 1 29 ASP H . . 4.540 3.508 3.421 3.620 . 0 0 "[ . 1 . 2]" 2
16 1 28 ALA MB 1 29 ASP HA . . 5.520 4.273 4.173 4.392 . 0 0 "[ . 1 . 2]" 2
17 1 28 ALA MB 1 33 ASP HA . . 4.260 3.319 2.954 3.456 . 0 0 "[ . 1 . 2]" 2
18 1 28 ALA MB 1 35 ASN HA . . 5.480 3.447 3.198 3.941 . 0 0 "[ . 1 . 2]" 2
19 1 28 ALA MB 1 35 ASN HD21 . . 7.030 4.168 3.007 5.113 . 0 0 "[ . 1 . 2]" 2
20 1 28 ALA MB 1 35 ASN HD22 . . 6.780 3.718 2.502 5.663 . 0 0 "[ . 1 . 2]" 2
21 1 29 ASP H 1 32 CYS H . . 3.730 3.923 3.860 3.987 0.257 12 0 "[ . 1 . 2]" 2
22 1 29 ASP H 1 32 CYS HB3 . . 3.480 3.891 3.398 4.439 0.959 17 7 "[ * . ** 1 * -. + *2]" 2
23 1 29 ASP H 1 33 ASP HA . . 2.980 2.915 2.693 3.028 0.048 18 0 "[ . 1 . 2]" 2
24 1 29 ASP H 1 33 ASP QB . . 4.740 4.824 4.633 4.943 0.203 19 0 "[ . 1 . 2]" 2
25 1 29 ASP HA 1 29 ASP HB2 . . 2.580 2.910 2.881 2.931 0.351 19 0 "[ . 1 . 2]" 2
26 1 29 ASP HA 1 29 ASP HB3 . . 2.870 2.808 2.782 2.848 . 0 0 "[ . 1 . 2]" 2
27 1 29 ASP HA 1 30 GLU H . . 3.500 3.585 3.566 3.595 0.095 2 0 "[ . 1 . 2]" 2
28 1 29 ASP HB2 1 30 GLU H . . 3.120 2.821 2.681 2.940 . 0 0 "[ . 1 . 2]" 2
29 1 29 ASP HB3 1 30 GLU H . . 2.760 2.668 2.375 2.950 0.190 19 0 "[ . 1 . 2]" 2
30 1 30 GLU H 1 30 GLU QB . . 3.780 2.024 1.980 2.080 . 0 0 "[ . 1 . 2]" 2
31 1 30 GLU HA 1 31 ALA H . . 3.050 3.082 3.047 3.102 0.052 2 0 "[ . 1 . 2]" 2
32 1 30 GLU QB 1 38 ILE MD . . 7.900 5.844 5.782 5.912 . 0 0 "[ . 1 . 2]" 2
33 1 30 GLU QB 1 31 ALA H . . 4.140 2.132 2.038 2.230 . 0 0 "[ . 1 . 2]" 2
34 1 30 GLU QG 1 31 ALA HA . . 6.880 4.364 4.178 4.652 . 0 0 "[ . 1 . 2]" 2
35 1 31 ALA H 1 31 ALA HA . . 2.650 2.761 2.732 2.800 0.150 19 0 "[ . 1 . 2]" 2
36 1 31 ALA H 1 32 CYS H . . 3.300 2.823 2.729 2.880 . 0 0 "[ . 1 . 2]" 2
37 1 31 ALA HA 1 32 CYS H . . 3.440 3.468 3.444 3.492 0.052 7 0 "[ . 1 . 2]" 2
38 1 31 ALA MB 1 32 CYS H . . 4.470 2.987 2.939 3.053 . 0 0 "[ . 1 . 2]" 2
39 1 32 CYS H 1 32 CYS HB2 . . 3.080 2.538 2.284 2.817 . 0 0 "[ . 1 . 2]" 2
40 1 32 CYS H 1 32 CYS HB3 . . 3.230 3.094 2.626 3.560 0.330 8 0 "[ . 1 . 2]" 2
41 1 32 CYS HA 1 32 CYS HB2 . . 3.010 2.777 2.567 2.998 . 0 0 "[ . 1 . 2]" 2
42 1 32 CYS HA 1 32 CYS HB3 . . 2.690 2.857 2.591 3.035 0.345 16 0 "[ . 1 . 2]" 2
43 1 32 CYS HA 1 33 ASP H . . 2.690 2.133 2.086 2.180 . 0 0 "[ . 1 . 2]" 2
44 1 32 CYS HA 1 34 ILE H . . 3.590 3.550 3.440 3.651 0.061 12 0 "[ . 1 . 2]" 2
45 1 32 CYS HB2 1 34 ILE H . . 4.020 4.229 3.874 4.482 0.462 13 0 "[ . 1 . 2]" 2
46 1 32 CYS HB2 1 38 ILE MD . . 7.030 4.910 4.524 5.781 . 0 0 "[ . 1 . 2]" 2
47 1 32 CYS HB3 1 33 ASP H . . 4.450 3.485 2.868 4.010 . 0 0 "[ . 1 . 2]" 2
48 1 33 ASP H 1 33 ASP QB . . 2.690 2.322 2.231 2.383 . 0 0 "[ . 1 . 2]" 2
49 1 33 ASP H 1 34 ILE H . . 3.260 2.303 2.150 2.425 . 0 0 "[ . 1 . 2]" 2
50 1 33 ASP HA 1 33 ASP QB . . 2.800 2.400 2.364 2.458 . 0 0 "[ . 1 . 2]" 2
51 1 34 ILE H 1 34 ILE HG12 . . 3.440 2.519 2.138 3.627 0.187 18 0 "[ . 1 . 2]" 2
52 1 34 ILE H 1 34 ILE HG13 . . 4.160 3.236 2.632 4.408 0.248 18 0 "[ . 1 . 2]" 2
53 1 34 ILE H 1 34 ILE MD . . 4.580 3.924 2.218 4.195 . 0 0 "[ . 1 . 2]" 2
54 1 34 ILE HA 1 34 ILE HB . . 3.010 2.408 2.243 2.509 . 0 0 "[ . 1 . 2]" 2
55 1 34 ILE HA 1 34 ILE HG13 . . 3.950 3.712 3.545 4.198 0.248 18 0 "[ . 1 . 2]" 2
56 1 34 ILE HA 1 35 ASN H . . 2.540 2.433 2.259 2.605 0.065 20 0 "[ . 1 . 2]" 2
57 1 34 ILE HB 1 35 ASN H . . 2.830 2.420 2.078 2.770 . 0 0 "[ . 1 . 2]" 2
58 1 34 ILE HB 1 51 PRO HD2 . . 6.000 5.423 5.071 5.791 . 0 0 "[ . 1 . 2]" 2
59 1 34 ILE HB 1 52 LYS QG . . 6.880 6.156 5.960 6.272 . 0 0 "[ . 1 . 2]" 2
60 1 34 ILE MG 1 35 ASN H . . 4.650 3.704 3.379 4.004 . 0 0 "[ . 1 . 2]" 2
61 1 34 ILE MG 1 36 ALA MB . . 8.060 5.325 5.128 5.434 . 0 0 "[ . 1 . 2]" 2
62 1 34 ILE HG12 1 35 ASN H . . 4.600 4.423 2.803 4.860 0.260 12 0 "[ . 1 . 2]" 2
63 1 34 ILE HG13 1 35 ASN H . . 3.370 3.474 2.589 3.895 0.525 18 1 "[ . 1 . + 2]" 2
64 1 35 ASN H 1 35 ASN QB . . 2.760 2.442 2.162 2.799 0.039 6 0 "[ . 1 . 2]" 2
65 1 35 ASN H 1 35 ASN HD21 . . 5.960 3.766 2.203 5.044 . 0 0 "[ . 1 . 2]" 2
66 1 35 ASN H 1 35 ASN HD22 . . 6.000 4.282 3.065 5.498 . 0 0 "[ . 1 . 2]" 2
67 1 35 ASN HA 1 36 ALA H . . 2.690 2.182 2.114 2.304 . 0 0 "[ . 1 . 2]" 2
68 1 35 ASN QB 1 35 ASN HD22 . . 3.770 3.270 3.220 3.325 . 0 0 "[ . 1 . 2]" 2
69 1 35 ASN QB 1 36 ALA H . . 3.300 3.141 2.766 3.577 0.277 5 0 "[ . 1 . 2]" 2
70 1 36 ALA H 1 37 ILE MD . . 7.030 3.824 3.484 5.684 . 0 0 "[ . 1 . 2]" 2
71 1 36 ALA HA 1 37 ILE H . . 2.720 2.351 2.243 2.607 . 0 0 "[ . 1 . 2]" 2
72 1 36 ALA HA 1 50 ASP HA . . 4.060 2.082 2.027 2.174 . 0 0 "[ . 1 . 2]" 2
73 1 36 ALA HA 1 51 PRO QG . . 3.230 3.862 3.690 3.999 0.769 12 18 "[-****** ***+ *******]" 2
74 1 36 ALA HA 1 51 PRO HD2 . . 4.090 3.198 2.698 3.518 . 0 0 "[ . 1 . 2]" 2
75 1 36 ALA HA 1 51 PRO HD3 . . 3.080 2.005 1.925 2.149 . 0 0 "[ . 1 . 2]" 2
76 1 36 ALA HA 1 56 VAL QG . . 7.030 4.230 3.987 4.580 . 0 0 "[ . 1 . 2]" 2
77 1 36 ALA MB 1 37 ILE H . . 4.000 2.535 2.045 2.986 . 0 0 "[ . 1 . 2]" 2
78 1 36 ALA MB 1 38 ILE MD . . 8.060 3.991 3.007 4.703 . 0 0 "[ . 1 . 2]" 2
79 1 36 ALA MB 1 48 CYS HB2 . . 5.950 3.021 1.766 4.095 . 0 0 "[ . 1 . 2]" 2
80 1 36 ALA MB 1 49 ALA H . . 5.370 2.900 2.517 3.165 . 0 0 "[ . 1 . 2]" 2
81 1 36 ALA MB 1 51 PRO HD3 . . 7.030 3.712 3.489 3.854 . 0 0 "[ . 1 . 2]" 2
82 1 36 ALA MB 1 56 VAL QG . . 8.060 4.622 4.378 4.886 . 0 0 "[ . 1 . 2]" 2
83 1 37 ILE N 1 49 ALA O . . 3.300 2.686 2.631 2.742 . 0 0 "[ . 1 . 2]" 2
84 1 37 ILE H 1 37 ILE HB . . 2.800 2.535 2.412 2.705 . 0 0 "[ . 1 . 2]" 2
85 1 37 ILE H 1 37 ILE HG13 . . 4.560 3.817 2.741 4.068 . 0 0 "[ . 1 . 2]" 2
86 1 37 ILE H 1 49 ALA H . . 3.550 2.271 2.080 2.430 . 0 0 "[ . 1 . 2]" 2
87 1 37 ILE H 1 49 ALA O . . 2.300 1.791 1.674 2.131 . 0 0 "[ . 1 . 2]" 2
88 1 37 ILE H 1 51 PRO HD3 . . 6.000 3.474 3.003 4.059 . 0 0 "[ . 1 . 2]" 2
89 1 37 ILE HA 1 37 ILE HG13 . . 4.340 3.716 3.352 3.887 . 0 0 "[ . 1 . 2]" 2
90 1 37 ILE HA 1 37 ILE MD . . 3.930 2.254 2.003 3.466 . 0 0 "[ . 1 . 2]" 2
91 1 37 ILE HA 1 38 ILE H . . 2.540 2.024 1.952 2.099 . 0 0 "[ . 1 . 2]" 2
92 1 37 ILE HA 1 56 VAL QG . . 4.330 4.410 4.316 4.536 0.206 18 0 "[ . 1 . 2]" 2
93 1 37 ILE HB 1 37 ILE HG12 . . 2.400 2.365 2.294 2.951 0.551 8 1 "[ . + 1 . 2]" 2
94 1 37 ILE HB 1 49 ALA MB . . 6.450 2.501 2.013 2.967 . 0 0 "[ . 1 . 2]" 2
95 1 37 ILE HB 1 56 VAL QG . . 4.040 2.433 2.051 2.760 . 0 0 "[ . 1 . 2]" 2
96 1 37 ILE MG 1 38 ILE H . . 4.290 3.079 2.871 3.299 . 0 0 "[ . 1 . 2]" 2
97 1 37 ILE MG 1 38 ILE HB . . 6.340 4.552 4.378 4.690 . 0 0 "[ . 1 . 2]" 2
98 1 37 ILE MG 1 39 PHE H . . 7.030 3.739 3.275 4.294 . 0 0 "[ . 1 . 2]" 2
99 1 37 ILE MG 1 39 PHE HA . . 7.030 3.691 3.313 4.059 . 0 0 "[ . 1 . 2]" 2
100 1 37 ILE MG 1 39 PHE QD . . 7.670 3.234 2.986 3.445 . 0 0 "[ . 1 . 2]" 2
101 1 37 ILE MG 1 39 PHE QE . . 7.420 2.896 2.751 3.039 . 0 0 "[ . 1 . 2]" 2
102 1 37 ILE MG 1 39 PHE HZ . . 5.300 2.867 2.679 3.145 . 0 0 "[ . 1 . 2]" 2
103 1 37 ILE MG 1 47 VAL MG2 . . 8.060 6.674 6.329 7.023 . 0 0 "[ . 1 . 2]" 2
104 1 37 ILE MG 1 49 ALA MB . . 7.410 3.730 3.217 4.268 . 0 0 "[ . 1 . 2]" 2
105 1 37 ILE MG 1 56 VAL QG . . 5.390 2.836 2.629 3.118 . 0 0 "[ . 1 . 2]" 2
106 1 37 ILE MG 1 59 ALA MB . . 8.060 3.247 3.075 3.412 . 0 0 "[ . 1 . 2]" 2
107 1 37 ILE HG13 1 51 PRO HA . . 3.880 3.534 2.596 3.994 0.114 6 0 "[ . 1 . 2]" 2
108 1 37 ILE HG13 1 51 PRO HB3 . . 4.420 3.126 2.438 3.911 . 0 0 "[ . 1 . 2]" 2
109 1 37 ILE HG13 1 56 VAL HB . . 4.630 4.684 4.282 5.050 0.420 8 0 "[ . 1 . 2]" 2
110 1 37 ILE HG13 1 56 VAL QG . . 3.430 1.774 1.324 2.263 . 0 0 "[ . 1 . 2]" 2
111 1 37 ILE HG12 1 39 PHE QD . . 6.210 5.540 4.945 6.160 . 0 0 "[ . 1 . 2]" 2
112 1 37 ILE HG12 1 39 PHE QE . . 7.400 4.466 3.628 5.348 . 0 0 "[ . 1 . 2]" 2
113 1 37 ILE HG12 1 51 PRO HA . . 3.770 3.308 2.840 3.850 0.080 8 0 "[ . 1 . 2]" 2
114 1 37 ILE HG12 1 56 VAL QG . . 3.640 2.304 2.000 3.473 . 0 0 "[ . 1 . 2]" 2
115 1 37 ILE HG12 1 60 VAL HB . . 6.000 5.606 4.856 6.232 0.232 18 0 "[ . 1 . 2]" 2
116 1 37 ILE MD 1 38 ILE H . . 5.980 3.903 3.591 4.862 . 0 0 "[ . 1 . 2]" 2
117 1 37 ILE MD 1 50 ASP HB3 . . 7.030 6.509 6.114 6.955 . 0 0 "[ . 1 . 2]" 2
118 1 37 ILE MD 1 51 PRO HA . . 5.440 3.442 2.381 4.008 . 0 0 "[ . 1 . 2]" 2
119 1 37 ILE MD 1 51 PRO HB2 . . 6.090 3.282 2.972 3.675 . 0 0 "[ . 1 . 2]" 2
120 1 37 ILE MD 1 51 PRO HB3 . . 5.370 1.781 1.473 2.118 . 0 0 "[ . 1 . 2]" 2
121 1 37 ILE MD 1 51 PRO QG . . 7.030 2.675 2.239 3.328 . 0 0 "[ . 1 . 2]" 2
122 1 37 ILE MD 1 56 VAL QG . . 5.790 2.862 1.713 3.262 . 0 0 "[ . 1 . 2]" 2
123 1 37 ILE MD 1 57 LYS QB . . 7.900 5.843 5.456 6.048 . 0 0 "[ . 1 . 2]" 2
124 1 37 ILE MD 1 60 VAL HB . . 6.880 3.892 2.638 4.283 . 0 0 "[ . 1 . 2]" 2
125 1 37 ILE O 1 49 ALA N . . 3.300 2.989 2.883 3.116 . 0 0 "[ . 1 . 2]" 2
126 1 37 ILE O 1 49 ALA H . . 2.100 2.015 1.886 2.172 0.072 13 0 "[ . 1 . 2]" 2
127 1 38 ILE H 1 38 ILE HB . . 2.690 2.184 1.942 2.572 . 0 0 "[ . 1 . 2]" 2
128 1 38 ILE H 1 38 ILE HG13 . . 4.020 2.910 2.223 3.784 . 0 0 "[ . 1 . 2]" 2
129 1 38 ILE HA 1 38 ILE HB . . 3.080 2.995 2.950 3.037 . 0 0 "[ . 1 . 2]" 2
130 1 38 ILE HA 1 39 PHE H . . 2.580 2.239 2.142 2.342 . 0 0 "[ . 1 . 2]" 2
131 1 38 ILE HA 1 39 PHE HB2 . . 5.570 4.506 4.455 4.636 . 0 0 "[ . 1 . 2]" 2
132 1 38 ILE HA 1 48 CYS HA . . 2.900 2.797 2.356 2.988 0.088 3 0 "[ . 1 . 2]" 2
133 1 38 ILE HA 1 49 ALA H . . 5.000 4.096 3.931 4.325 . 0 0 "[ . 1 . 2]" 2
134 1 38 ILE HB 1 38 ILE HG13 . . 3.050 2.715 2.552 2.966 . 0 0 "[ . 1 . 2]" 2
135 1 38 ILE MG 1 39 PHE H . . 4.580 3.729 3.599 3.889 . 0 0 "[ . 1 . 2]" 2
136 1 38 ILE MG 1 40 HIS HD2 . . 7.030 3.906 3.739 4.151 . 0 0 "[ . 1 . 2]" 2
137 1 38 ILE MG 1 40 HIS HE1 . . 4.760 2.124 2.028 2.241 . 0 0 "[ . 1 . 2]" 2
138 1 38 ILE MG 1 46 SER HB2 . . 4.260 3.375 2.414 3.692 . 0 0 "[ . 1 . 2]" 2
139 1 38 ILE MG 1 46 SER HB3 . . 4.690 2.917 2.449 3.789 . 0 0 "[ . 1 . 2]" 2
140 1 38 ILE MG 1 47 VAL H . . 4.690 3.895 3.767 4.011 . 0 0 "[ . 1 . 2]" 2
141 1 39 PHE N 1 47 VAL O . . 3.300 2.650 2.604 2.695 . 0 0 "[ . 1 . 2]" 2
142 1 39 PHE H 1 39 PHE HB2 . . 3.010 2.324 2.253 2.406 . 0 0 "[ . 1 . 2]" 2
143 1 39 PHE H 1 47 VAL H . . 3.260 2.860 2.462 3.324 0.064 10 0 "[ . 1 . 2]" 2
144 1 39 PHE H 1 47 VAL HB . . 4.990 3.297 3.054 3.543 . 0 0 "[ . 1 . 2]" 2
145 1 39 PHE H 1 47 VAL MG2 . . 7.030 4.676 4.492 4.861 . 0 0 "[ . 1 . 2]" 2
146 1 39 PHE H 1 47 VAL O . . 2.300 1.736 1.603 1.851 . 0 0 "[ . 1 . 2]" 2
147 1 39 PHE H 1 48 CYS HA . . 5.000 3.518 3.148 3.858 . 0 0 "[ . 1 . 2]" 2
148 1 39 PHE HA 1 39 PHE HB3 . . 2.800 2.555 2.512 2.610 . 0 0 "[ . 1 . 2]" 2
149 1 39 PHE HA 1 39 PHE HD1 . . 2.650 2.312 2.120 2.468 . 0 0 "[ . 1 . 2]" 2
150 1 39 PHE HA 1 40 HIS H . . 2.650 2.265 2.204 2.328 . 0 0 "[ . 1 . 2]" 2
151 1 39 PHE HA 1 40 HIS HD2 . . 6.000 4.284 3.893 4.712 . 0 0 "[ . 1 . 2]" 2
152 1 39 PHE HB2 1 40 HIS H . . 4.130 4.024 3.804 4.186 0.056 12 0 "[ . 1 . 2]" 2
153 1 39 PHE HB2 1 41 THR MG . . 5.700 3.653 3.382 4.128 . 0 0 "[ . 1 . 2]" 2
154 1 39 PHE HB2 1 47 VAL HB . . 3.700 1.999 1.896 2.236 . 0 0 "[ . 1 . 2]" 2
155 1 39 PHE HB2 1 47 VAL MG2 . . 5.620 3.577 3.452 3.767 . 0 0 "[ . 1 . 2]" 2
156 1 39 PHE HB2 1 47 VAL MG1 . . 7.030 1.934 1.746 2.096 . 0 0 "[ . 1 . 2]" 2
157 1 39 PHE HB3 1 40 HIS H . . 3.010 2.806 2.525 3.103 0.093 12 0 "[ . 1 . 2]" 2
158 1 39 PHE HB3 1 41 THR MG . . 5.660 2.691 2.388 3.019 . 0 0 "[ . 1 . 2]" 2
159 1 39 PHE HB3 1 47 VAL HB . . 4.700 3.051 2.696 3.409 . 0 0 "[ . 1 . 2]" 2
160 1 39 PHE HB3 1 47 VAL MG2 . . 4.620 4.231 3.948 4.645 0.025 19 0 "[ . 1 . 2]" 2
161 1 39 PHE QD 1 41 THR HB . . 8.120 6.788 6.351 7.262 . 0 0 "[ . 1 . 2]" 2
162 1 39 PHE QD 1 47 VAL MG2 . . 5.980 4.556 4.397 4.777 . 0 0 "[ . 1 . 2]" 2
163 1 39 PHE QD 1 47 VAL MG1 . . 7.750 1.898 1.728 2.180 . 0 0 "[ . 1 . 2]" 2
164 1 39 PHE QD 1 56 VAL QG . . 7.850 3.526 3.258 3.808 . 0 0 "[ . 1 . 2]" 2
165 1 39 PHE QE 1 47 VAL MG2 . . 7.060 6.201 6.021 6.412 . 0 0 "[ . 1 . 2]" 2
166 1 39 PHE QE 1 47 VAL MG1 . . 9.150 3.881 3.716 4.153 . 0 0 "[ . 1 . 2]" 2
167 1 39 PHE QE 1 55 TRP HE3 . . 8.120 4.006 3.699 4.268 . 0 0 "[ . 1 . 2]" 2
168 1 39 PHE QE 1 56 VAL QG . . 6.200 1.673 1.413 1.998 . 0 0 "[ . 1 . 2]" 2
169 1 39 PHE QE 1 59 ALA MB . . 6.990 1.759 1.672 1.819 . 0 0 "[ . 1 . 2]" 2
170 1 39 PHE HD1 1 40 HIS H . . 3.950 3.212 2.760 3.551 . 0 0 "[ . 1 . 2]" 2
171 1 39 PHE HD1 1 40 HIS HD2 . . 6.000 5.831 5.514 6.043 0.043 5 0 "[ . 1 . 2]" 2
172 1 39 PHE HE1 1 60 VAL H . . 5.350 4.669 4.421 5.056 . 0 0 "[ . 1 . 2]" 2
173 1 39 PHE HE1 1 60 VAL HA . . 5.780 5.531 5.077 5.834 0.054 18 0 "[ . 1 . 2]" 2
174 1 39 PHE HZ 1 55 TRP HH2 . . 6.000 5.175 4.875 5.487 . 0 0 "[ . 1 . 2]" 2
175 1 39 PHE HZ 1 56 VAL HA . . 3.050 2.115 1.889 2.367 . 0 0 "[ . 1 . 2]" 2
176 1 39 PHE HZ 1 56 VAL QG . . 3.610 2.808 2.583 3.048 . 0 0 "[ . 1 . 2]" 2
177 1 39 PHE HZ 1 59 ALA H . . 3.660 3.764 3.615 3.923 0.263 8 0 "[ . 1 . 2]" 2
178 1 39 PHE HZ 1 59 ALA MB . . 3.860 1.894 1.757 2.076 . 0 0 "[ . 1 . 2]" 2
179 1 39 PHE HE2 1 49 ALA MB . . 3.640 2.186 1.970 2.618 . 0 0 "[ . 1 . 2]" 2
180 1 39 PHE HE2 1 55 TRP HZ3 . . 3.300 3.372 2.982 3.691 0.391 20 0 "[ . 1 . 2]" 2
181 1 39 PHE HE2 1 55 TRP HH2 . . 3.440 3.297 2.811 3.599 0.159 20 0 "[ . 1 . 2]" 2
182 1 39 PHE HE2 1 56 VAL HA . . 3.590 2.864 2.590 3.078 . 0 0 "[ . 1 . 2]" 2
183 1 39 PHE HD2 1 47 VAL HB . . 4.240 3.908 3.742 4.313 0.073 10 0 "[ . 1 . 2]" 2
184 1 39 PHE HD2 1 49 ALA MB . . 4.000 2.442 2.039 3.036 . 0 0 "[ . 1 . 2]" 2
185 1 39 PHE HD2 1 55 TRP HZ3 . . 6.000 3.686 3.440 3.994 . 0 0 "[ . 1 . 2]" 2
186 1 39 PHE HD2 1 55 TRP HH2 . . 3.550 2.994 2.802 3.237 . 0 0 "[ . 1 . 2]" 2
187 1 39 PHE O 1 47 VAL N . . 3.300 2.711 2.659 2.804 . 0 0 "[ . 1 . 2]" 2
188 1 39 PHE O 1 47 VAL H . . 2.100 1.741 1.660 1.830 . 0 0 "[ . 1 . 2]" 2
189 1 40 HIS H 1 40 HIS HB3 . . 3.620 3.831 3.782 3.953 0.333 13 0 "[ . 1 . 2]" 2
190 1 40 HIS H 1 40 HIS HD2 . . 5.680 3.674 3.320 4.190 . 0 0 "[ . 1 . 2]" 2
191 1 40 HIS HA 1 40 HIS HB3 . . 2.900 2.408 2.369 2.477 . 0 0 "[ . 1 . 2]" 2
192 1 40 HIS HA 1 40 HIS HD2 . . 4.990 4.666 4.608 4.704 . 0 0 "[ . 1 . 2]" 2
193 1 40 HIS HA 1 46 SER HA . . 4.000 3.110 2.832 3.297 . 0 0 "[ . 1 . 2]" 2
194 1 40 HIS HA 1 45 LYS HA . . 4.490 4.372 4.276 4.467 . 0 0 "[ . 1 . 2]" 2
195 1 40 HIS HA 1 47 VAL H . . 5.000 3.780 3.414 4.017 . 0 0 "[ . 1 . 2]" 2
196 1 40 HIS HB2 1 40 HIS HD2 . . 4.060 2.573 2.536 2.663 . 0 0 "[ . 1 . 2]" 2
197 1 40 HIS HB2 1 41 THR H . . 4.000 4.385 4.347 4.438 0.438 3 0 "[ . 1 . 2]" 2
198 1 40 HIS HB3 1 41 THR H . . 4.850 4.240 4.030 4.382 . 0 0 "[ . 1 . 2]" 2
199 1 40 HIS HE1 1 46 SER HA . . 4.600 3.687 3.371 4.029 . 0 0 "[ . 1 . 2]" 2
200 1 41 THR H 1 41 THR HA . . 3.000 2.841 2.799 2.899 . 0 0 "[ . 1 . 2]" 2
201 1 41 THR HA 1 41 THR HB . . 2.400 2.440 2.284 2.674 0.274 19 0 "[ . 1 . 2]" 2
202 1 41 THR HA 1 41 THR MG . . 3.720 2.449 2.144 2.634 . 0 0 "[ . 1 . 2]" 2
203 1 41 THR HA 1 42 LYS H . . 2.720 2.604 2.350 2.771 0.051 3 0 "[ . 1 . 2]" 2
204 1 41 THR HA 1 44 ARG H . . 5.030 5.151 5.035 5.212 0.182 2 0 "[ . 1 . 2]" 2
205 1 41 THR HB 1 42 LYS H . . 2.620 2.291 2.144 2.665 0.045 19 0 "[ . 1 . 2]" 2
206 1 41 THR HB 1 43 LYS H . . 3.120 2.776 2.167 3.219 0.099 7 0 "[ . 1 . 2]" 2
207 1 41 THR MG 1 42 LYS H . . 4.330 3.724 3.241 3.848 . 0 0 "[ . 1 . 2]" 2
208 1 41 THR MG 1 44 ARG HB3 . . 7.030 3.191 2.202 4.195 . 0 0 "[ . 1 . 2]" 2
209 1 42 LYS H 1 42 LYS HA . . 3.080 2.937 2.879 2.977 . 0 0 "[ . 1 . 2]" 2
210 1 42 LYS H 1 42 LYS QB . . 3.600 2.458 2.231 2.783 . 0 0 "[ . 1 . 2]" 2
211 1 42 LYS H 1 42 LYS QD . . 4.820 4.042 2.007 4.392 . 0 0 "[ . 1 . 2]" 2
212 1 42 LYS H 1 43 LYS H . . 3.120 2.364 2.159 2.590 . 0 0 "[ . 1 . 2]" 2
213 1 42 LYS HA 1 43 LYS H . . 3.590 3.358 3.245 3.482 . 0 0 "[ . 1 . 2]" 2
214 1 42 LYS HA 1 44 ARG H . . 4.310 4.192 3.964 4.415 0.105 7 0 "[ . 1 . 2]" 2
215 1 42 LYS QB 1 43 LYS H . . 4.930 3.546 3.044 3.905 . 0 0 "[ . 1 . 2]" 2
216 1 43 LYS H 1 43 LYS HA . . 3.050 2.934 2.918 2.960 . 0 0 "[ . 1 . 2]" 2
217 1 43 LYS H 1 43 LYS HB2 . . 2.760 2.975 2.572 3.083 0.323 15 0 "[ . 1 . 2]" 2
218 1 43 LYS H 1 43 LYS HB3 . . 3.230 3.052 2.937 3.121 . 0 0 "[ . 1 . 2]" 2
219 1 43 LYS H 1 43 LYS QD . . 5.510 4.690 4.279 4.908 . 0 0 "[ . 1 . 2]" 2
220 1 43 LYS H 1 44 ARG H . . 4.740 2.404 2.113 2.613 . 0 0 "[ . 1 . 2]" 2
221 1 43 LYS HA 1 44 ARG H . . 3.550 2.882 2.765 3.070 . 0 0 "[ . 1 . 2]" 2
222 1 43 LYS HB2 1 44 ARG H . . 5.640 4.554 4.436 4.616 . 0 0 "[ . 1 . 2]" 2
223 1 44 ARG H 1 44 ARG HB2 . . 3.230 3.079 2.961 3.172 . 0 0 "[ . 1 . 2]" 2
224 1 44 ARG H 1 44 ARG QG . . 5.040 4.186 4.065 4.274 . 0 0 "[ . 1 . 2]" 2
225 1 44 ARG H 1 45 LYS H . . 4.000 3.995 3.948 4.076 0.076 19 0 "[ . 1 . 2]" 2
226 1 44 ARG HA 1 45 LYS H . . 2.540 2.118 2.079 2.168 . 0 0 "[ . 1 . 2]" 2
227 1 44 ARG HB3 1 47 VAL MG2 . . 7.030 2.714 2.300 3.201 . 0 0 "[ . 1 . 2]" 2
228 1 44 ARG QD 1 47 VAL MG2 . . 7.900 2.306 1.786 2.812 . 0 0 "[ . 1 . 2]" 2
229 1 45 LYS HA 1 46 SER H . . 2.650 2.690 2.633 2.737 0.087 2 0 "[ . 1 . 2]" 2
230 1 45 LYS HB3 1 46 SER H . . 2.980 2.593 1.959 3.706 0.726 15 5 "[ * .* 1 * + - 2]" 2
231 1 45 LYS QB 1 46 SER HB3 . . 6.880 4.893 3.765 5.393 . 0 0 "[ . 1 . 2]" 2
232 1 46 SER H 1 46 SER HB2 . . 3.340 3.313 2.315 3.572 0.232 18 0 "[ . 1 . 2]" 2
233 1 46 SER H 1 46 SER HB3 . . 3.080 3.068 2.313 3.426 0.346 6 0 "[ . 1 . 2]" 2
234 1 46 SER HA 1 46 SER HB2 . . 2.900 2.768 2.330 2.998 0.098 6 0 "[ . 1 . 2]" 2
235 1 46 SER HA 1 47 VAL H . . 2.580 2.065 2.002 2.167 . 0 0 "[ . 1 . 2]" 2
236 1 46 SER HA 1 47 VAL HA . . 5.600 4.403 4.379 4.459 . 0 0 "[ . 1 . 2]" 2
237 1 46 SER HB2 1 47 VAL H . . 4.130 3.661 3.167 4.404 0.274 1 0 "[ . 1 . 2]" 2
238 1 47 VAL H 1 47 VAL HB . . 2.980 2.217 2.111 2.351 . 0 0 "[ . 1 . 2]" 2
239 1 47 VAL H 1 47 VAL MG2 . . 4.260 3.170 3.090 3.308 . 0 0 "[ . 1 . 2]" 2
240 1 47 VAL H 1 47 VAL MG1 . . 3.720 3.474 3.392 3.569 . 0 0 "[ . 1 . 2]" 2
241 1 47 VAL HA 1 47 VAL HB . . 2.940 2.954 2.931 2.973 0.033 10 0 "[ . 1 . 2]" 2
242 1 47 VAL HA 1 48 CYS H . . 2.470 2.212 2.122 2.289 . 0 0 "[ . 1 . 2]" 2
243 1 47 VAL MG2 1 48 CYS H . . 5.980 3.627 3.439 3.916 . 0 0 "[ . 1 . 2]" 2
244 1 47 VAL MG1 1 55 TRP HZ3 . . 5.800 3.676 3.130 4.322 . 0 0 "[ . 1 . 2]" 2
245 1 48 CYS HA 1 48 CYS HB2 . . 3.050 2.755 2.253 3.031 . 0 0 "[ . 1 . 2]" 2
246 1 48 CYS HA 1 49 ALA H . . 2.620 2.151 2.077 2.230 . 0 0 "[ . 1 . 2]" 2
247 1 48 CYS HA 1 49 ALA MB . . 5.620 3.897 3.795 4.008 . 0 0 "[ . 1 . 2]" 2
248 1 48 CYS HB2 1 49 ALA H . . 5.680 4.203 3.540 4.679 . 0 0 "[ . 1 . 2]" 2
249 1 48 CYS HB3 1 49 ALA H . . 5.680 4.032 3.493 4.579 . 0 0 "[ . 1 . 2]" 2
250 1 49 ALA HA 1 50 ASP H . . 2.870 2.206 2.157 2.265 . 0 0 "[ . 1 . 2]" 2
251 1 49 ALA HA 1 55 TRP HZ2 . . 6.000 4.015 3.795 4.284 . 0 0 "[ . 1 . 2]" 2
252 1 49 ALA MB 1 50 ASP H . . 4.580 3.263 3.053 3.444 . 0 0 "[ . 1 . 2]" 2
253 1 49 ALA MB 1 55 TRP HZ2 . . 3.900 2.143 1.909 2.314 . 0 0 "[ . 1 . 2]" 2
254 1 49 ALA MB 1 55 TRP HH2 . . 4.290 2.455 2.185 3.087 . 0 0 "[ . 1 . 2]" 2
255 1 49 ALA MB 1 56 VAL HA . . 6.420 4.083 3.721 4.413 . 0 0 "[ . 1 . 2]" 2
256 1 49 ALA MB 1 56 VAL HB . . 6.850 4.046 3.661 4.269 . 0 0 "[ . 1 . 2]" 2
257 1 49 ALA MB 1 56 VAL QG . . 5.430 1.808 1.709 2.044 . 0 0 "[ . 1 . 2]" 2
258 1 50 ASP H 1 50 ASP HB2 . . 3.080 2.126 2.015 2.492 . 0 0 "[ . 1 . 2]" 2
259 1 50 ASP H 1 50 ASP HB3 . . 3.080 3.058 2.524 3.249 0.169 10 0 "[ . 1 . 2]" 2
260 1 50 ASP H 1 56 VAL QG . . 5.160 3.782 3.430 4.125 . 0 0 "[ . 1 . 2]" 2
261 1 50 ASP HA 1 50 ASP HB2 . . 2.720 2.736 2.448 2.854 0.134 17 0 "[ . 1 . 2]" 2
262 1 50 ASP HA 1 51 PRO HD2 . . 3.080 2.297 2.094 2.510 . 0 0 "[ . 1 . 2]" 2
263 1 50 ASP HA 1 51 PRO HD3 . . 2.830 2.217 2.034 2.534 . 0 0 "[ . 1 . 2]" 2
264 1 50 ASP HA 1 52 LYS QD . . 6.880 5.005 4.368 5.711 . 0 0 "[ . 1 . 2]" 2
265 1 50 ASP HB3 1 56 VAL QG . . 6.310 4.277 3.946 4.570 . 0 0 "[ . 1 . 2]" 2
266 1 51 PRO HA 1 51 PRO HB3 . . 2.720 2.270 2.240 2.293 . 0 0 "[ . 1 . 2]" 2
267 1 51 PRO HA 1 52 LYS H . . 3.370 2.636 2.487 3.321 . 0 0 "[ . 1 . 2]" 2
268 1 51 PRO HA 1 53 GLN H . . 3.590 3.580 3.110 4.468 0.878 7 3 "[ . +*-1 . 2]" 2
269 1 51 PRO HA 1 56 VAL QG . . 3.860 1.624 1.277 1.883 . 0 0 "[ . 1 . 2]" 2
270 1 51 PRO HA 1 57 LYS QB . . 6.880 4.599 4.083 5.737 . 0 0 "[ . 1 . 2]" 2
271 1 51 PRO HB3 1 51 PRO HD2 . . 3.980 3.898 3.829 3.980 . 0 0 "[ . 1 . 2]" 2
272 1 51 PRO HB3 1 56 VAL QG . . 6.600 2.826 2.578 3.182 . 0 0 "[ . 1 . 2]" 2
273 1 51 PRO HD2 1 52 LYS H . . 4.520 4.131 2.881 4.337 . 0 0 "[ . 1 . 2]" 2
274 1 52 LYS H 1 52 LYS HA . . 3.010 2.962 2.847 2.983 . 0 0 "[ . 1 . 2]" 2
275 1 52 LYS H 1 52 LYS HB2 . . 3.730 2.834 2.338 3.817 0.087 19 0 "[ . 1 . 2]" 2
276 1 52 LYS H 1 52 LYS QG . . 4.720 2.612 2.070 3.169 . 0 0 "[ . 1 . 2]" 2
277 1 52 LYS H 1 52 LYS QD . . 4.100 3.492 2.413 3.819 . 0 0 "[ . 1 . 2]" 2
278 1 52 LYS H 1 53 GLN H . . 2.650 2.093 1.931 2.568 . 0 0 "[ . 1 . 2]" 2
279 1 52 LYS HA 1 52 LYS QD . . 4.930 2.561 2.027 4.186 . 0 0 "[ . 1 . 2]" 2
280 1 52 LYS HA 1 53 GLN H . . 4.380 3.363 2.956 3.615 . 0 0 "[ . 1 . 2]" 2
281 1 52 LYS QG 1 53 GLN H . . 6.880 4.085 3.627 4.684 . 0 0 "[ . 1 . 2]" 2
282 1 52 LYS QG 1 56 VAL QG . . 7.900 4.582 4.074 5.170 . 0 0 "[ . 1 . 2]" 2
283 1 53 GLN H 1 53 GLN HA . . 3.120 2.902 2.754 2.977 . 0 0 "[ . 1 . 2]" 2
284 1 53 GLN H 1 53 GLN QB . . 3.050 2.482 2.255 2.711 . 0 0 "[ . 1 . 2]" 2
285 1 53 GLN H 1 53 GLN QG . . 3.300 2.608 2.017 3.390 0.090 18 0 "[ . 1 . 2]" 2
286 1 53 GLN H 1 54 ASN H . . 5.030 4.522 4.407 4.649 . 0 0 "[ . 1 . 2]" 2
287 1 53 GLN H 1 56 VAL QG . . 5.010 3.086 2.701 3.559 . 0 0 "[ . 1 . 2]" 2
288 1 53 GLN HA 1 53 GLN QG . . 2.870 2.499 2.095 2.674 . 0 0 "[ . 1 . 2]" 2
289 1 53 GLN HA 1 54 ASN H . . 2.580 2.459 2.316 2.609 0.029 18 0 "[ . 1 . 2]" 2
290 1 53 GLN QB 1 54 ASN H . . 3.410 2.338 2.020 2.585 . 0 0 "[ . 1 . 2]" 2
291 1 53 GLN QB 1 54 ASN HA . . 5.600 4.345 4.258 4.474 . 0 0 "[ . 1 . 2]" 2
292 1 53 GLN QB 1 55 TRP H . . 3.700 3.093 2.713 3.483 . 0 0 "[ . 1 . 2]" 2
293 1 53 GLN QB 1 55 TRP HD1 . . 3.300 2.224 2.062 2.469 . 0 0 "[ . 1 . 2]" 2
294 1 53 GLN QB 1 56 VAL H . . 3.660 2.534 2.160 2.782 . 0 0 "[ . 1 . 2]" 2
295 1 53 GLN QB 1 56 VAL QG . . 4.040 2.668 2.013 3.238 . 0 0 "[ . 1 . 2]" 2
296 1 53 GLN QB 1 55 TRP HE1 . . 4.340 2.546 2.280 2.831 . 0 0 "[ . 1 . 2]" 2
297 1 53 GLN QB 1 57 LYS QG . . 5.680 5.088 4.467 5.596 . 0 0 "[ . 1 . 2]" 2
298 1 53 GLN QG 1 54 ASN H . . 4.130 4.018 3.416 4.365 0.235 14 0 "[ . 1 . 2]" 2
299 1 53 GLN QG 1 55 TRP HD1 . . 4.310 3.824 3.161 4.424 0.114 8 0 "[ . 1 . 2]" 2
300 1 53 GLN QG 1 55 TRP HE1 . . 5.240 2.770 2.063 3.718 . 0 0 "[ . 1 . 2]" 2
301 1 53 GLN QG 1 56 VAL QG . . 5.980 3.332 2.084 4.370 . 0 0 "[ . 1 . 2]" 2
302 1 53 GLN QE 1 55 TRP HD1 . . 6.000 4.621 3.826 5.521 . 0 0 "[ . 1 . 2]" 2
303 1 54 ASN H 1 54 ASN QB . . 2.870 2.447 2.001 2.801 . 0 0 "[ . 1 . 2]" 2
304 1 54 ASN H 1 54 ASN HD22 . . 6.000 4.343 2.650 5.749 . 0 0 "[ . 1 . 2]" 2
305 1 54 ASN HA 1 54 ASN QB . . 2.720 2.326 2.169 2.555 . 0 0 "[ . 1 . 2]" 2
306 1 54 ASN HA 1 57 LYS H . . 3.950 3.559 3.175 3.883 . 0 0 "[ . 1 . 2]" 2
307 1 54 ASN HA 1 57 LYS QB . . 4.100 2.981 2.082 3.738 . 0 0 "[ . 1 . 2]" 2
308 1 54 ASN HA 1 57 LYS QG . . 6.300 2.819 1.749 4.657 . 0 0 "[ . 1 . 2]" 2
309 1 54 ASN HA 1 58 ARG H . . 4.020 3.784 3.560 3.913 . 0 0 "[ . 1 . 2]" 2
310 1 54 ASN QB 1 55 TRP H . . 2.870 2.982 2.083 3.425 0.555 2 3 "[-+ *. 1 . 2]" 2
311 1 54 ASN QB 1 55 TRP HA . . 5.570 4.071 3.594 4.350 . 0 0 "[ . 1 . 2]" 2
312 1 54 ASN QB 1 57 LYS QB . . 5.400 4.677 4.007 5.191 . 0 0 "[ . 1 . 2]" 2
313 1 54 ASN QB 1 58 ARG QG . . 6.880 4.395 3.293 5.755 . 0 0 "[ . 1 . 2]" 2
314 1 54 ASN QB 1 58 ARG QD . . 6.800 4.457 2.503 5.953 . 0 0 "[ . 1 . 2]" 2
315 1 55 TRP H 1 55 TRP HA . . 2.980 2.760 2.694 2.849 . 0 0 "[ . 1 . 2]" 2
316 1 55 TRP H 1 55 TRP QB . . 2.690 2.284 2.194 2.395 . 0 0 "[ . 1 . 2]" 2
317 1 55 TRP H 1 55 TRP HD1 . . 3.120 2.421 2.175 2.820 . 0 0 "[ . 1 . 2]" 2
318 1 55 TRP H 1 56 VAL H . . 3.120 2.845 2.574 3.065 . 0 0 "[ . 1 . 2]" 2
319 1 55 TRP H 1 56 VAL QG . . 7.030 4.574 3.907 4.959 . 0 0 "[ . 1 . 2]" 2
320 1 55 TRP HA 1 55 TRP QB . . 2.720 2.178 2.168 2.186 . 0 0 "[ . 1 . 2]" 2
321 1 55 TRP HA 1 56 VAL H . . 3.980 3.556 3.493 3.581 . 0 0 "[ . 1 . 2]" 2
322 1 55 TRP HA 1 58 ARG H . . 3.500 3.615 3.458 3.692 0.192 9 0 "[ . 1 . 2]" 2
323 1 55 TRP HA 1 58 ARG QG . . 5.330 3.897 2.909 4.654 . 0 0 "[ . 1 . 2]" 2
324 1 55 TRP HA 1 59 ALA MB . . 7.030 4.789 4.417 5.178 . 0 0 "[ . 1 . 2]" 2
325 1 55 TRP QB 1 55 TRP HD1 . . 3.340 2.665 2.585 2.743 . 0 0 "[ . 1 . 2]" 2
326 1 55 TRP QB 1 55 TRP HE3 . . 3.480 2.446 2.383 2.531 . 0 0 "[ . 1 . 2]" 2
327 1 55 TRP HD1 1 56 VAL H . . 4.850 3.174 2.873 3.512 . 0 0 "[ . 1 . 2]" 2
328 1 55 TRP HD1 1 56 VAL HB . . 6.000 4.535 4.108 5.046 . 0 0 "[ . 1 . 2]" 2
329 1 55 TRP HD1 1 56 VAL QG . . 5.590 4.012 3.232 4.574 . 0 0 "[ . 1 . 2]" 2
330 1 55 TRP HE3 1 56 VAL HA . . 4.130 3.713 3.292 4.202 0.072 20 0 "[ . 1 . 2]" 2
331 1 55 TRP HE3 1 56 VAL QG . . 6.020 3.645 3.370 3.937 . 0 0 "[ . 1 . 2]" 2
332 1 55 TRP HE3 1 59 ALA MB . . 4.870 3.817 3.698 3.938 . 0 0 "[ . 1 . 2]" 2
333 1 55 TRP HE1 1 56 VAL QG . . 5.370 3.065 2.410 3.647 . 0 0 "[ . 1 . 2]" 2
334 1 55 TRP HZ3 1 56 VAL QG . . 6.380 3.778 3.273 4.327 . 0 0 "[ . 1 . 2]" 2
335 1 55 TRP HZ3 1 59 ALA MB . . 6.090 4.555 4.180 4.966 . 0 0 "[ . 1 . 2]" 2
336 1 55 TRP HZ2 1 56 VAL H . . 6.000 5.099 4.812 5.394 . 0 0 "[ . 1 . 2]" 2
337 1 55 TRP HZ2 1 56 VAL QG . . 4.760 2.746 2.576 2.855 . 0 0 "[ . 1 . 2]" 2
338 1 55 TRP HH2 1 56 VAL QG . . 5.440 3.414 2.924 3.903 . 0 0 "[ . 1 . 2]" 2
339 1 56 VAL H 1 56 VAL HB . . 2.580 2.147 1.940 2.584 0.004 4 0 "[ . 1 . 2]" 2
340 1 56 VAL H 1 56 VAL QG . . 3.750 2.523 2.048 2.844 . 0 0 "[ . 1 . 2]" 2
341 1 56 VAL H 1 57 LYS H . . 2.870 2.889 2.637 3.002 0.132 12 0 "[ . 1 . 2]" 2
342 1 56 VAL H 1 58 ARG H . . 4.340 4.035 3.908 4.371 0.031 8 0 "[ . 1 . 2]" 2
343 1 56 VAL HA 1 56 VAL HB . . 3.000 2.984 2.875 3.052 0.052 4 0 "[ . 1 . 2]" 2
344 1 56 VAL HA 1 57 LYS H . . 3.440 3.622 3.583 3.656 0.216 3 0 "[ . 1 . 2]" 2
345 1 56 VAL HA 1 58 ARG H . . 4.990 4.417 4.164 4.869 . 0 0 "[ . 1 . 2]" 2
346 1 56 VAL HA 1 59 ALA H . . 3.840 3.540 3.408 3.860 0.020 18 0 "[ . 1 . 2]" 2
347 1 56 VAL HA 1 59 ALA MB . . 3.860 2.907 2.761 3.045 . 0 0 "[ . 1 . 2]" 2
348 1 56 VAL HB 1 57 LYS H . . 2.980 2.529 2.239 2.908 . 0 0 "[ . 1 . 2]" 2
349 1 56 VAL QG 1 57 LYS H . . 4.980 2.490 2.047 3.123 . 0 0 "[ . 1 . 2]" 2
350 1 56 VAL QG 1 57 LYS QB . . 7.900 3.512 3.218 4.077 . 0 0 "[ . 1 . 2]" 2
351 1 56 VAL QG 1 59 ALA MB . . 6.690 3.632 3.518 3.832 . 0 0 "[ . 1 . 2]" 2
352 1 56 VAL QG 1 59 ALA H . . 7.030 4.421 4.281 4.697 . 0 0 "[ . 1 . 2]" 2
353 1 57 LYS H 1 57 LYS QG . . 3.120 2.906 2.512 3.240 0.120 12 0 "[ . 1 . 2]" 2
354 1 57 LYS H 1 58 ARG H . . 3.050 2.894 2.787 2.953 . 0 0 "[ . 1 . 2]" 2
355 1 57 LYS H 1 59 ALA MB . . 6.670 5.162 4.819 5.340 . 0 0 "[ . 1 . 2]" 2
356 1 57 LYS HA 1 57 LYS QG . . 3.050 2.785 1.930 3.335 0.285 19 0 "[ . 1 . 2]" 2
357 1 57 LYS HA 1 58 ARG H . . 3.840 3.592 3.532 3.656 . 0 0 "[ . 1 . 2]" 2
358 1 57 LYS HA 1 60 VAL H . . 3.770 3.517 3.274 3.753 . 0 0 "[ . 1 . 2]" 2
359 1 57 LYS HA 1 60 VAL HB . . 2.400 2.379 2.254 2.658 0.258 8 0 "[ . 1 . 2]" 2
360 1 57 LYS HA 1 60 VAL QG . . 5.820 3.042 2.604 3.249 . 0 0 "[ . 1 . 2]" 2
361 1 57 LYS QB 1 58 ARG H . . 3.740 3.246 2.573 3.570 . 0 0 "[ . 1 . 2]" 2
362 1 57 LYS QB 1 61 ASN QB . . 6.880 4.187 3.981 4.527 . 0 0 "[ . 1 . 2]" 2
363 1 57 LYS QG 1 58 ARG HA . . 6.000 4.226 3.023 5.961 . 0 0 "[ . 1 . 2]" 2
364 1 57 LYS QG 1 61 ASN QB . . 5.710 4.242 3.231 5.523 . 0 0 "[ . 1 . 2]" 2
365 1 57 LYS QG 1 58 ARG H . . 6.080 3.204 2.098 4.656 . 0 0 "[ . 1 . 2]" 2
366 1 57 LYS QE 1 58 ARG HA . . 4.930 4.326 4.027 4.695 . 0 0 "[ . 1 . 2]" 2
367 1 57 LYS QE 1 61 ASN HD22 . . 6.520 5.023 4.080 6.496 . 0 0 "[ . 1 . 2]" 2
368 1 58 ARG H 1 58 ARG HA . . 2.720 2.790 2.739 2.824 0.104 13 0 "[ . 1 . 2]" 2
369 1 58 ARG H 1 58 ARG QB . . 3.490 2.101 1.916 2.330 . 0 0 "[ . 1 . 2]" 2
370 1 58 ARG H 1 59 ALA H . . 3.050 2.903 2.825 3.069 0.019 18 0 "[ . 1 . 2]" 2
371 1 58 ARG H 1 61 ASN QB . . 4.020 4.238 4.128 4.325 0.305 14 0 "[ . 1 . 2]" 2
372 1 58 ARG HA 1 59 ALA H . . 4.020 3.636 3.592 3.686 . 0 0 "[ . 1 . 2]" 2
373 1 58 ARG HA 1 61 ASN H . . 3.660 3.317 3.158 3.509 . 0 0 "[ . 1 . 2]" 2
374 1 58 ARG HA 1 61 ASN QB . . 2.760 2.343 2.177 2.491 . 0 0 "[ . 1 . 2]" 2
375 1 58 ARG HA 1 62 LEU H . . 4.240 4.232 4.166 4.290 0.050 8 0 "[ . 1 . 2]" 2
376 1 58 ARG QB 1 59 ALA H . . 4.250 2.455 2.206 2.651 . 0 0 "[ . 1 . 2]" 2
377 1 58 ARG QB 1 61 ASN H . . 5.830 4.654 4.473 4.839 . 0 0 "[ . 1 . 2]" 2
378 1 58 ARG QD 1 62 LEU MD1 . . 7.900 4.822 3.465 7.413 . 0 0 "[ . 1 . 2]" 2
379 1 58 ARG QD 1 62 LEU QD . . 9.010 4.303 2.607 5.424 . 0 0 "[ . 1 . 2]" 2
380 1 59 ALA H 1 59 ALA HA . . 2.980 2.840 2.797 2.869 . 0 0 "[ . 1 . 2]" 2
381 1 59 ALA H 1 60 VAL H . . 3.010 2.711 2.626 2.834 . 0 0 "[ . 1 . 2]" 2
382 1 59 ALA HA 1 60 VAL H . . 3.620 3.609 3.572 3.636 0.016 7 0 "[ . 1 . 2]" 2
383 1 59 ALA HA 1 61 ASN H . . 4.490 4.308 3.992 4.569 0.079 15 0 "[ . 1 . 2]" 2
384 1 59 ALA MB 1 60 VAL H . . 4.400 2.478 2.380 2.564 . 0 0 "[ . 1 . 2]" 2
385 1 59 ALA MB 1 60 VAL HA . . 7.030 3.992 3.917 4.046 . 0 0 "[ . 1 . 2]" 2
386 1 59 ALA MB 1 60 VAL HB . . 5.660 4.420 4.010 4.679 . 0 0 "[ . 1 . 2]" 2
387 1 59 ALA MB 1 61 ASN H . . 7.030 4.437 4.235 4.616 . 0 0 "[ . 1 . 2]" 2
388 1 59 ALA MB 1 63 LEU QB . . 7.030 4.540 4.339 4.684 . 0 0 "[ . 1 . 2]" 2
389 1 59 ALA MB 1 63 LEU MD1 . . 8.060 5.069 4.754 5.274 . 0 0 "[ . 1 . 2]" 2
390 1 60 VAL H 1 60 VAL HA . . 3.050 2.835 2.814 2.891 . 0 0 "[ . 1 . 2]" 2
391 1 60 VAL H 1 60 VAL HB . . 2.650 2.347 2.104 2.612 . 0 0 "[ . 1 . 2]" 2
392 1 60 VAL H 1 61 ASN H . . 3.050 2.715 2.452 2.820 . 0 0 "[ . 1 . 2]" 2
393 1 60 VAL HA 1 60 VAL HB . . 2.940 2.998 2.817 3.039 0.099 13 0 "[ . 1 . 2]" 2
394 1 60 VAL HA 1 61 ASN H . . 3.950 3.566 3.475 3.623 . 0 0 "[ . 1 . 2]" 2
395 1 60 VAL HA 1 63 LEU H . . 3.840 3.322 3.255 3.406 . 0 0 "[ . 1 . 2]" 2
396 1 60 VAL HA 1 63 LEU QB . . 3.160 2.105 1.938 2.192 . 0 0 "[ . 1 . 2]" 2
397 1 60 VAL HA 1 63 LEU MD1 . . 5.050 3.248 3.098 3.336 . 0 0 "[ . 1 . 2]" 2
398 1 60 VAL HA 1 64 SER H . . 5.710 3.945 3.627 4.050 . 0 0 "[ . 1 . 2]" 2
399 1 60 VAL HB 1 61 ASN H . . 3.910 2.989 2.700 3.641 . 0 0 "[ . 1 . 2]" 2
400 1 60 VAL HB 1 62 LEU H . . 5.000 5.755 5.500 6.243 1.243 8 19 [****.**+***********-] 2
401 1 60 VAL HB 1 63 LEU MD2 . . 3.860 3.980 3.817 4.067 0.207 2 0 "[ . 1 . 2]" 2
402 1 60 VAL QG 1 61 ASN HA . . 4.150 3.551 3.231 3.881 . 0 0 "[ . 1 . 2]" 2
403 1 60 VAL QG 1 63 LEU MD2 . . 7.050 1.792 1.419 1.890 . 0 0 "[ . 1 . 2]" 2
404 1 60 VAL QG 1 61 ASN H . . 6.570 3.274 2.973 3.518 . 0 0 "[ . 1 . 2]" 2
405 1 60 VAL QG 1 63 LEU H . . 8.120 4.252 4.146 4.352 . 0 0 "[ . 1 . 2]" 2
406 1 60 VAL QG 1 63 LEU HG . . 7.040 4.242 4.064 4.353 . 0 0 "[ . 1 . 2]" 2
407 1 60 VAL QG 1 64 SER HB2 . . 7.400 3.162 2.868 3.955 . 0 0 "[ . 1 . 2]" 2
408 1 60 VAL QG 1 64 SER HB3 . . 8.120 4.475 3.203 4.784 . 0 0 "[ . 1 . 2]" 2
409 1 61 ASN H 1 61 ASN HA . . 3.080 2.749 2.698 2.806 . 0 0 "[ . 1 . 2]" 2
410 1 61 ASN H 1 61 ASN QB . . 2.720 2.148 2.092 2.201 . 0 0 "[ . 1 . 2]" 2
411 1 61 ASN HA 1 61 ASN QB . . 2.760 2.411 2.375 2.438 . 0 0 "[ . 1 . 2]" 2
412 1 61 ASN HA 1 62 LEU H . . 3.980 3.620 3.598 3.644 . 0 0 "[ . 1 . 2]" 2
413 1 61 ASN HA 1 64 SER H . . 4.000 3.217 3.115 3.447 . 0 0 "[ . 1 . 2]" 2
414 1 61 ASN HA 1 64 SER QB . . 6.550 2.406 2.196 2.639 . 0 0 "[ . 1 . 2]" 2
415 1 61 ASN QB 1 62 LEU H . . 2.690 2.129 2.042 2.232 . 0 0 "[ . 1 . 2]" 2
416 1 62 LEU H 1 62 LEU HA . . 2.800 2.790 2.761 2.833 0.033 13 0 "[ . 1 . 2]" 2
417 1 62 LEU H 1 62 LEU MD1 . . 5.080 2.597 1.890 3.939 . 0 0 "[ . 1 . 2]" 2
418 1 62 LEU H 1 62 LEU MD2 . . 5.300 3.416 1.771 4.345 . 0 0 "[ . 1 . 2]" 2
419 1 62 LEU H 1 63 LEU H . . 3.500 2.844 2.718 2.929 . 0 0 "[ . 1 . 2]" 2
420 1 62 LEU HA 1 62 LEU HB2 . . 3.000 2.999 2.888 3.026 0.026 3 0 "[ . 1 . 2]" 2
421 1 62 LEU HA 1 62 LEU HB3 . . 2.690 2.581 2.392 2.817 0.127 19 0 "[ . 1 . 2]" 2
422 1 62 LEU HA 1 62 LEU MD1 . . 4.180 2.971 2.126 3.512 . 0 0 "[ . 1 . 2]" 2
423 1 62 LEU HA 1 62 LEU MD2 . . 4.150 3.090 2.173 3.549 . 0 0 "[ . 1 . 2]" 2
424 1 62 LEU HA 1 65 LEU H . . 5.000 3.582 3.467 3.715 . 0 0 "[ . 1 . 2]" 2
425 1 62 LEU HA 1 65 LEU QB . . 5.650 3.404 3.186 4.117 . 0 0 "[ . 1 . 2]" 2
426 1 63 LEU H 1 63 LEU HA . . 3.080 2.849 2.808 2.880 . 0 0 "[ . 1 . 2]" 2
427 1 63 LEU H 1 63 LEU QB . . 2.400 2.055 1.974 2.095 . 0 0 "[ . 1 . 2]" 2
428 1 63 LEU H 1 63 LEU MD2 . . 4.870 3.571 3.469 3.752 . 0 0 "[ . 1 . 2]" 2
429 1 63 LEU H 1 63 LEU MD1 . . 5.160 4.349 4.303 4.395 . 0 0 "[ . 1 . 2]" 2
430 1 63 LEU HA 1 63 LEU MD2 . . 3.720 3.710 3.615 3.780 0.060 9 0 "[ . 1 . 2]" 2
431 1 63 LEU HA 1 64 SER H . . 4.310 3.575 3.511 3.636 . 0 0 "[ . 1 . 2]" 2
432 1 63 LEU QB 1 64 SER H . . 3.000 2.956 2.768 3.124 0.124 15 0 "[ . 1 . 2]" 2
433 1 63 LEU HG 1 64 SER HA . . 5.060 3.931 3.783 4.119 . 0 0 "[ . 1 . 2]" 2
434 1 63 LEU HG 1 64 SER HB2 . . 6.000 5.435 5.237 5.970 . 0 0 "[ . 1 . 2]" 2
435 1 63 LEU HG 1 66 ARG H . . 4.850 4.564 4.376 4.754 . 0 0 "[ . 1 . 2]" 2
436 1 63 LEU MD1 1 66 ARG H . . 6.020 5.671 5.447 5.866 . 0 0 "[ . 1 . 2]" 2
437 1 64 SER H 1 64 SER HA . . 3.080 2.776 2.736 2.809 . 0 0 "[ . 1 . 2]" 2
438 1 64 SER H 1 64 SER HB2 . . 3.370 2.319 2.020 3.494 0.124 18 0 "[ . 1 . 2]" 2
439 1 64 SER H 1 64 SER HB3 . . 2.900 2.735 2.192 3.216 0.316 2 0 "[ . 1 . 2]" 2
440 1 64 SER H 1 65 LEU H . . 2.900 2.811 2.702 2.932 0.032 17 0 "[ . 1 . 2]" 2
441 1 64 SER HA 1 64 SER HB2 . . 3.120 2.572 2.264 2.826 . 0 0 "[ . 1 . 2]" 2
442 1 64 SER HA 1 65 LEU H . . 3.770 3.607 3.494 3.641 . 0 0 "[ . 1 . 2]" 2
443 1 64 SER HB3 1 65 LEU QB . . 6.880 4.519 3.804 5.589 . 0 0 "[ . 1 . 2]" 2
444 1 65 LEU H 1 65 LEU HA . . 3.050 2.888 2.840 2.928 . 0 0 "[ . 1 . 2]" 2
445 1 65 LEU H 1 65 LEU QB . . 3.560 2.371 2.295 2.464 . 0 0 "[ . 1 . 2]" 2
446 1 65 LEU H 1 65 LEU HG . . 2.760 2.382 1.994 2.768 0.008 2 0 "[ . 1 . 2]" 2
447 1 65 LEU H 1 66 ARG H . . 3.080 2.508 2.354 2.674 . 0 0 "[ . 1 . 2]" 2
448 1 65 LEU H 1 67 VAL H . . 4.560 4.605 4.374 4.679 0.119 14 0 "[ . 1 . 2]" 2
449 1 65 LEU HA 1 65 LEU HG . . 4.000 2.765 2.333 3.708 . 0 0 "[ . 1 . 2]" 2
450 1 65 LEU HA 1 65 LEU MD1 . . 4.040 3.799 3.412 3.936 . 0 0 "[ . 1 . 2]" 2
451 1 65 LEU HA 1 66 ARG H . . 2.760 3.499 3.445 3.540 0.780 20 20 [*******-***********+] 2
452 1 65 LEU QB 1 66 ARG H . . 4.820 3.052 2.847 3.740 . 0 0 "[ . 1 . 2]" 2
453 1 65 LEU HG 1 66 ARG H . . 6.000 4.289 2.626 4.633 . 0 0 "[ . 1 . 2]" 2
454 1 65 LEU MD1 1 66 ARG H . . 7.030 4.420 3.662 4.942 . 0 0 "[ . 1 . 2]" 2
455 1 66 ARG H 1 66 ARG QB . . 3.920 2.235 2.081 3.117 . 0 0 "[ . 1 . 2]" 2
456 1 66 ARG H 1 66 ARG QG . . 3.660 3.754 2.077 4.022 0.362 5 0 "[ . 1 . 2]" 2
457 1 66 ARG HA 1 67 VAL H . . 4.000 3.579 2.608 3.643 . 0 0 "[ . 1 . 2]" 2
458 1 66 ARG QB 1 67 VAL H . . 4.720 2.321 2.034 4.083 . 0 0 "[ . 1 . 2]" 2
459 1 66 ARG HE 1 66 ARG QG . . 3.620 2.433 1.935 3.210 . 0 0 "[ . 1 . 2]" 2
460 1 66 ARG QG 1 67 VAL H . . 6.000 3.900 3.230 4.384 . 0 0 "[ . 1 . 2]" 2
461 1 66 ARG QD 1 68 LYS H . . 6.880 5.485 4.309 6.264 . 0 0 "[ . 1 . 2]" 2
462 1 67 VAL H 1 67 VAL HB . . 3.160 2.439 2.384 2.546 . 0 0 "[ . 1 . 2]" 2
463 1 67 VAL H 1 67 VAL MG2 . . 3.860 3.010 2.303 3.777 . 0 0 "[ . 1 . 2]" 2
464 1 67 VAL H 1 68 LYS H . . 3.230 3.005 2.841 3.130 . 0 0 "[ . 1 . 2]" 2
465 1 67 VAL HA 1 68 LYS H . . 2.940 2.871 2.805 2.987 0.047 16 0 "[ . 1 . 2]" 2
466 1 67 VAL HB 1 68 LYS H . . 4.490 4.388 4.212 4.597 0.107 8 0 "[ . 1 . 2]" 2
467 1 67 VAL QG 1 68 LYS H . . 8.120 3.726 3.502 3.852 . 0 0 "[ . 1 . 2]" 2
468 1 68 LYS H 1 68 LYS HA . . 3.050 2.834 2.747 2.938 . 0 0 "[ . 1 . 2]" 2
469 1 68 LYS H 1 68 LYS HB2 . . 3.120 3.140 2.193 3.640 0.520 20 1 "[ . 1 . +]" 2
470 1 68 LYS H 1 68 LYS HB3 . . 4.380 3.371 2.557 3.807 . 0 0 "[ . 1 . 2]" 2
471 1 68 LYS H 1 69 LYS QG . . 6.730 5.205 3.670 5.988 . 0 0 "[ . 1 . 2]" 2
472 1 68 LYS HA 1 69 LYS H . . 2.400 2.224 2.052 2.340 . 0 0 "[ . 1 . 2]" 2
473 1 69 LYS H 1 69 LYS HA . . 2.900 2.871 2.736 2.965 0.065 7 0 "[ . 1 . 2]" 2
474 1 69 LYS H 1 69 LYS QB . . 2.440 2.193 1.923 2.610 0.170 14 0 "[ . 1 . 2]" 2
475 1 69 LYS HA 1 69 LYS QB . . 2.720 2.486 2.149 2.554 . 0 0 "[ . 1 . 2]" 2
476 1 69 LYS HA 1 70 MET H . . 2.830 2.407 2.079 2.732 . 0 0 "[ . 1 . 2]" 2
477 1 69 LYS QG 1 70 MET H . . 6.880 2.865 1.925 4.683 . 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 2
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 0.359
_Distance_constraint_stats_list.Viol_max 0.018
_Distance_constraint_stats_list.Viol_rms 0.0029
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0180
_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 26 GLN 0.018 0.018 17 0 "[ . 1 . 2]"
1 36 ALA 0.018 0.018 17 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 26 GLN O 1 36 ALA N . . 3.300 2.976 2.731 3.212 . 0 0 "[ . 1 . 2]" 3
2 1 26 GLN O 1 36 ALA H . . 2.300 2.024 1.748 2.318 0.018 17 0 "[ . 1 . 2]" 3
stop_
save_
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