NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
376209 |
1ffj   |
4815 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ffj
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 312
_Distance_constraint_stats_list.Viol_count 379
_Distance_constraint_stats_list.Viol_total 2383.099
_Distance_constraint_stats_list.Viol_max 6.533
_Distance_constraint_stats_list.Viol_rms 0.2998
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0191
_Distance_constraint_stats_list.Viol_average_violations_only 0.3144
_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 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 LYS 0.177 0.075 18 0 "[ . 1 . 2]"
1 3 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 LEU 0.779 0.084 18 0 "[ . 1 . 2]"
1 7 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 PRO 0.342 0.036 1 0 "[ . 1 . 2]"
1 9 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 PHE 0.342 0.036 1 0 "[ . 1 . 2]"
1 11 SER 0.054 0.010 2 0 "[ . 1 . 2]"
1 12 LYS 0.023 0.007 9 0 "[ . 1 . 2]"
1 13 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 CYS 0.069 0.057 16 0 "[ . 1 . 2]"
1 15 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LYS 0.124 0.048 18 0 "[ . 1 . 2]"
1 19 ASN 0.124 0.048 18 0 "[ . 1 . 2]"
1 20 LEU 1.387 0.076 16 0 "[ . 1 . 2]"
1 21 CYS 0.299 0.033 13 0 "[ . 1 . 2]"
1 22 TYR 0.152 0.053 12 0 "[ . 1 . 2]"
1 23 LYS 2.262 0.168 14 0 "[ . 1 . 2]"
1 24 MET 0.726 0.089 7 0 "[ . 1 . 2]"
1 25 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 MET 0.047 0.018 11 0 "[ . 1 . 2]"
1 27 VAL 0.171 0.087 19 0 "[ . 1 . 2]"
1 28 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ALA 0.114 0.018 10 0 "[ . 1 . 2]"
1 30 PRO 104.934 6.533 7 20 [******+****-********]
1 31 HIS 0.080 0.018 10 0 "[ . 1 . 2]"
1 32 VAL 0.013 0.008 18 0 "[ . 1 . 2]"
1 33 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ARG 0.727 0.071 12 0 "[ . 1 . 2]"
1 37 GLY 0.716 0.071 12 0 "[ . 1 . 2]"
1 38 CYS 0.057 0.057 16 0 "[ . 1 . 2]"
1 39 ILE 0.547 0.063 8 0 "[ . 1 . 2]"
1 40 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 VAL 0.547 0.063 8 0 "[ . 1 . 2]"
1 42 CYS 2.915 0.102 7 0 "[ . 1 . 2]"
1 43 PRO 0.004 0.004 17 0 "[ . 1 . 2]"
1 44 LYS 0.109 0.035 19 0 "[ . 1 . 2]"
1 45 SER 0.128 0.035 19 0 "[ . 1 . 2]"
1 46 SER 0.034 0.026 13 0 "[ . 1 . 2]"
1 47 LEU 0.873 0.062 19 0 "[ . 1 . 2]"
1 48 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 VAL 0.095 0.026 6 0 "[ . 1 . 2]"
1 50 LYS 0.029 0.011 14 0 "[ . 1 . 2]"
1 51 TYR 1.913 0.168 14 0 "[ . 1 . 2]"
1 52 VAL 0.726 0.089 7 0 "[ . 1 . 2]"
1 53 CYS 3.416 0.102 7 0 "[ . 1 . 2]"
1 54 CYS 1.094 0.076 16 0 "[ . 1 . 2]"
1 55 ASN 0.016 0.016 7 0 "[ . 1 . 2]"
1 56 THR 2.543 0.127 20 0 "[ . 1 . 2]"
1 57 ASP 1.958 0.127 20 0 "[ . 1 . 2]"
1 58 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 CYS 0.772 0.048 14 0 "[ . 1 . 2]"
1 60 ASN 0.012 0.012 16 0 "[ . 1 . 2]"
2 1 HOH 104.934 6.533 7 20 [******+****-********]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 LEU HA 1 2 LYS H . . 2.980 2.457 2.216 2.649 . 0 0 "[ . 1 . 2]" 1
2 1 2 LYS H 1 57 ASP HA . . 3.600 3.443 3.134 3.675 0.075 18 0 "[ . 1 . 2]" 1
3 1 2 LYS H 1 58 LYS H . . 5.390 4.533 4.082 4.973 . 0 0 "[ . 1 . 2]" 1
4 1 2 LYS HA 1 3 CYS H . . 2.940 2.196 2.177 2.251 . 0 0 "[ . 1 . 2]" 1
5 1 2 LYS HA 1 13 THR HA . . 3.250 2.294 1.993 2.675 . 0 0 "[ . 1 . 2]" 1
6 1 2 LYS HA 1 12 LYS H . . 4.760 4.676 4.512 4.764 0.004 2 0 "[ . 1 . 2]" 1
7 1 2 LYS HA 1 14 CYS H . . 3.940 3.545 2.841 3.947 0.007 9 0 "[ . 1 . 2]" 1
8 1 3 CYS H 1 3 CYS HB2 . . 4.070 2.601 2.341 2.972 . 0 0 "[ . 1 . 2]" 1
9 1 3 CYS H 1 12 LYS H . . 3.830 3.430 3.115 3.780 . 0 0 "[ . 1 . 2]" 1
10 1 3 CYS H 1 13 THR HA . . 3.940 3.273 2.966 3.531 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS H 1 14 CYS H . . 5.650 4.083 3.656 4.450 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS HA 1 4 LYS H . . 3.210 2.705 2.579 2.769 . 0 0 "[ . 1 . 2]" 1
13 1 3 CYS HA 1 58 LYS H . . 3.910 2.287 2.066 2.579 . 0 0 "[ . 1 . 2]" 1
14 1 3 CYS HA 1 58 LYS HA . . 3.360 2.594 2.344 2.781 . 0 0 "[ . 1 . 2]" 1
15 1 3 CYS HA 1 59 CYS H . . 5.160 3.915 3.753 4.105 . 0 0 "[ . 1 . 2]" 1
16 1 3 CYS HA 1 60 ASN QD . . 7.350 5.414 5.260 5.610 . 0 0 "[ . 1 . 2]" 1
17 1 3 CYS HB2 1 4 LYS H . . 4.530 3.427 2.959 3.620 . 0 0 "[ . 1 . 2]" 1
18 1 3 CYS HB3 1 4 LYS H . . 3.740 2.095 1.945 2.485 . 0 0 "[ . 1 . 2]" 1
19 1 3 CYS HB2 1 60 ASN QD . . 5.860 3.929 3.360 4.215 . 0 0 "[ . 1 . 2]" 1
20 1 3 CYS HB3 1 60 ASN QD . . 3.940 3.144 2.951 3.505 . 0 0 "[ . 1 . 2]" 1
21 1 4 LYS H 1 4 LYS HB2 . . 3.020 2.278 2.184 2.371 . 0 0 "[ . 1 . 2]" 1
22 1 4 LYS H 1 4 LYS HB3 . . 3.790 3.525 3.446 3.593 . 0 0 "[ . 1 . 2]" 1
23 1 4 LYS H 1 58 LYS H . . 5.560 4.445 4.181 4.877 . 0 0 "[ . 1 . 2]" 1
24 1 4 LYS H 1 58 LYS HA . . 4.330 3.228 2.811 3.723 . 0 0 "[ . 1 . 2]" 1
25 1 4 LYS H 1 60 ASN H . . 5.910 4.326 4.190 4.582 . 0 0 "[ . 1 . 2]" 1
26 1 4 LYS H 1 60 ASN QD . . 4.070 3.629 3.468 3.890 . 0 0 "[ . 1 . 2]" 1
27 1 4 LYS HA 1 5 LYS H . . 2.910 2.313 2.253 2.370 . 0 0 "[ . 1 . 2]" 1
28 1 4 LYS HA 1 11 SER HA . . 3.250 2.288 2.153 2.404 . 0 0 "[ . 1 . 2]" 1
29 1 4 LYS HA 1 12 LYS H . . 3.990 3.438 3.246 3.736 . 0 0 "[ . 1 . 2]" 1
30 1 4 LYS HB2 1 4 LYS QD . . 3.770 2.949 2.300 3.286 . 0 0 "[ . 1 . 2]" 1
31 1 4 LYS HB3 1 4 LYS QD . . 3.280 2.174 1.985 2.466 . 0 0 "[ . 1 . 2]" 1
32 1 4 LYS HB3 1 5 LYS H . . 3.360 2.941 2.734 3.187 . 0 0 "[ . 1 . 2]" 1
33 1 4 LYS QG 1 58 LYS HA . . 5.010 3.554 3.175 4.095 . 0 0 "[ . 1 . 2]" 1
34 1 4 LYS QD 1 5 LYS H . . 5.820 3.736 2.813 4.831 . 0 0 "[ . 1 . 2]" 1
35 1 5 LYS H 1 5 LYS HB2 . . 3.250 2.260 2.137 2.416 . 0 0 "[ . 1 . 2]" 1
36 1 5 LYS H 1 5 LYS HB3 . . 4.120 3.510 3.427 3.560 . 0 0 "[ . 1 . 2]" 1
37 1 5 LYS H 1 5 LYS HG2 . . 4.530 3.276 2.303 3.980 . 0 0 "[ . 1 . 2]" 1
38 1 5 LYS H 1 5 LYS HG3 . . 4.530 3.273 2.610 4.051 . 0 0 "[ . 1 . 2]" 1
39 1 5 LYS H 1 5 LYS QG . . 4.320 2.775 2.267 3.079 . 0 0 "[ . 1 . 2]" 1
40 1 5 LYS H 1 11 SER HA . . 3.760 2.654 2.445 2.890 . 0 0 "[ . 1 . 2]" 1
41 1 5 LYS HA 1 5 LYS QG . . 3.980 2.315 2.025 2.683 . 0 0 "[ . 1 . 2]" 1
42 1 5 LYS HA 1 6 LEU H . . 3.020 2.772 2.732 2.823 . 0 0 "[ . 1 . 2]" 1
43 1 5 LYS HB2 1 6 LEU H . . 4.330 3.333 3.028 3.470 . 0 0 "[ . 1 . 2]" 1
44 1 5 LYS HB3 1 6 LEU H . . 2.800 1.949 1.927 2.022 . 0 0 "[ . 1 . 2]" 1
45 1 5 LYS HB2 1 10 PHE H . . 5.860 3.868 3.696 4.030 . 0 0 "[ . 1 . 2]" 1
46 1 5 LYS QG 1 11 SER HA . . 4.250 3.077 2.705 3.403 . 0 0 "[ . 1 . 2]" 1
47 1 5 LYS QD 1 6 LEU H . . 5.480 3.434 2.530 4.034 . 0 0 "[ . 1 . 2]" 1
48 1 5 LYS QD 1 11 SER HA . . 5.840 4.855 4.188 5.246 . 0 0 "[ . 1 . 2]" 1
49 1 6 LEU H 1 6 LEU HB2 . . 3.440 2.228 2.169 2.733 . 0 0 "[ . 1 . 2]" 1
50 1 6 LEU H 1 6 LEU HB3 . . 3.440 3.479 3.459 3.524 0.084 18 0 "[ . 1 . 2]" 1
51 1 6 LEU H 1 7 VAL H . . 3.910 3.205 3.081 3.313 . 0 0 "[ . 1 . 2]" 1
52 1 6 LEU HA 1 6 LEU HG . . 3.760 2.225 2.145 2.573 . 0 0 "[ . 1 . 2]" 1
53 1 6 LEU HA 1 36 ARG H . . 3.550 2.391 1.968 3.407 . 0 0 "[ . 1 . 2]" 1
54 1 6 LEU HA 1 36 ARG QB . . 4.470 2.766 1.983 3.293 . 0 0 "[ . 1 . 2]" 1
55 1 6 LEU HA 1 36 ARG HE . . 5.500 4.335 3.149 5.033 . 0 0 "[ . 1 . 2]" 1
56 1 6 LEU HA 1 36 ARG QG . . 7.040 4.103 3.018 4.799 . 0 0 "[ . 1 . 2]" 1
57 1 6 LEU HB2 1 7 VAL H . . 4.280 2.467 2.010 2.567 . 0 0 "[ . 1 . 2]" 1
58 1 6 LEU HB3 1 7 VAL H . . 3.300 2.775 2.616 3.255 . 0 0 "[ . 1 . 2]" 1
59 1 6 LEU HG 1 36 ARG H . . 3.730 2.253 1.947 2.922 . 0 0 "[ . 1 . 2]" 1
60 1 7 VAL H 1 7 VAL HB . . 3.140 2.360 2.275 2.436 . 0 0 "[ . 1 . 2]" 1
61 1 7 VAL HB 1 9 LEU H . . 4.570 3.555 3.487 3.666 . 0 0 "[ . 1 . 2]" 1
62 1 7 VAL HB 1 10 PHE QD . . 6.010 4.061 3.905 4.795 . 0 0 "[ . 1 . 2]" 1
63 1 8 PRO HA 1 9 LEU H . . 4.080 2.636 2.628 2.652 . 0 0 "[ . 1 . 2]" 1
64 1 8 PRO HA 1 10 PHE H . . 3.800 3.812 3.744 3.836 0.036 1 0 "[ . 1 . 2]" 1
65 1 8 PRO QB 1 9 LEU H . . 5.120 4.076 4.074 4.078 . 0 0 "[ . 1 . 2]" 1
66 1 9 LEU H 1 9 LEU HG . . 3.800 3.500 3.343 3.611 . 0 0 "[ . 1 . 2]" 1
67 1 9 LEU H 1 9 LEU HB2 . . 3.940 2.401 2.373 2.426 . 0 0 "[ . 1 . 2]" 1
68 1 9 LEU H 1 10 PHE H . . 3.210 1.867 1.856 1.875 . 0 0 "[ . 1 . 2]" 1
69 1 9 LEU HA 1 9 LEU HG . . 3.560 2.728 2.566 2.990 . 0 0 "[ . 1 . 2]" 1
70 1 9 LEU HB2 1 10 PHE H . . 4.370 3.012 2.962 3.085 . 0 0 "[ . 1 . 2]" 1
71 1 9 LEU HG 1 10 PHE H . . 5.500 4.853 4.754 4.925 . 0 0 "[ . 1 . 2]" 1
72 1 10 PHE H 1 10 PHE HB2 . . 3.140 2.772 2.664 2.879 . 0 0 "[ . 1 . 2]" 1
73 1 10 PHE H 1 10 PHE HB3 . . 4.120 3.796 3.746 3.839 . 0 0 "[ . 1 . 2]" 1
74 1 10 PHE HA 1 11 SER H . . 2.980 2.445 2.321 2.532 . 0 0 "[ . 1 . 2]" 1
75 1 10 PHE HB2 1 11 SER H . . 4.610 3.525 3.355 3.850 . 0 0 "[ . 1 . 2]" 1
76 1 10 PHE HB3 1 11 SER H . . 3.290 2.677 2.493 2.957 . 0 0 "[ . 1 . 2]" 1
77 1 11 SER H 1 11 SER HB2 . . 3.700 3.689 3.641 3.710 0.010 2 0 "[ . 1 . 2]" 1
78 1 11 SER H 1 11 SER HB3 . . 3.980 3.288 3.189 3.367 . 0 0 "[ . 1 . 2]" 1
79 1 11 SER HA 1 12 LYS H . . 2.910 2.405 2.363 2.460 . 0 0 "[ . 1 . 2]" 1
80 1 11 SER HB2 1 12 LYS H . . 3.300 2.715 2.566 2.837 . 0 0 "[ . 1 . 2]" 1
81 1 11 SER HB3 1 12 LYS H . . 3.830 3.794 3.728 3.837 0.007 9 0 "[ . 1 . 2]" 1
82 1 12 LYS HA 1 13 THR H . . 2.740 2.464 2.319 2.711 . 0 0 "[ . 1 . 2]" 1
83 1 13 THR H 1 13 THR HB . . 3.290 2.328 2.174 2.520 . 0 0 "[ . 1 . 2]" 1
84 1 13 THR HA 1 14 CYS H . . 2.870 2.191 2.149 2.274 . 0 0 "[ . 1 . 2]" 1
85 1 13 THR HB 1 14 CYS H . . 5.120 4.350 4.107 4.542 . 0 0 "[ . 1 . 2]" 1
86 1 14 CYS H 1 14 CYS HB3 . . 3.870 3.580 3.533 3.662 . 0 0 "[ . 1 . 2]" 1
87 1 14 CYS H 1 14 CYS HB2 . . 3.020 2.730 2.501 2.809 . 0 0 "[ . 1 . 2]" 1
88 1 14 CYS HA 1 15 PRO QG . . 5.930 3.859 3.841 3.885 . 0 0 "[ . 1 . 2]" 1
89 1 14 CYS HA 1 15 PRO HD2 . . 2.560 2.393 2.260 2.541 . 0 0 "[ . 1 . 2]" 1
90 1 14 CYS HA 1 15 PRO HD3 . . 3.060 1.978 1.945 2.033 . 0 0 "[ . 1 . 2]" 1
91 1 14 CYS HA 1 38 CYS HB3 . . 4.070 3.772 3.297 4.127 0.057 16 0 "[ . 1 . 2]" 1
92 1 14 CYS HA 1 18 LYS QB . . 5.430 4.408 3.851 4.759 . 0 0 "[ . 1 . 2]" 1
93 1 15 PRO HA 1 16 ALA H . . 2.760 2.462 2.392 2.566 . 0 0 "[ . 1 . 2]" 1
94 1 15 PRO HB2 1 16 ALA H . . 3.240 2.648 2.405 2.821 . 0 0 "[ . 1 . 2]" 1
95 1 15 PRO HB3 1 16 ALA H . . 3.800 3.369 3.258 3.454 . 0 0 "[ . 1 . 2]" 1
96 1 15 PRO QD 1 18 LYS QG . . 4.610 2.632 2.098 3.256 . 0 0 "[ . 1 . 2]" 1
97 1 16 ALA HA 1 17 GLY H . . 3.050 2.345 2.252 2.465 . 0 0 "[ . 1 . 2]" 1
98 1 16 ALA HA 1 18 LYS H . . 4.610 3.733 3.506 4.094 . 0 0 "[ . 1 . 2]" 1
99 1 17 GLY H 1 18 LYS H . . 3.600 3.259 3.041 3.511 . 0 0 "[ . 1 . 2]" 1
100 1 18 LYS H 1 19 ASN H . . 4.140 4.086 3.929 4.188 0.048 18 0 "[ . 1 . 2]" 1
101 1 18 LYS HA 1 19 ASN H . . 2.940 2.240 2.185 2.288 . 0 0 "[ . 1 . 2]" 1
102 1 18 LYS HA 1 40 ASP H . . 4.600 4.029 3.759 4.359 . 0 0 "[ . 1 . 2]" 1
103 1 18 LYS HA 1 40 ASP HA . . 4.070 2.555 2.260 3.011 . 0 0 "[ . 1 . 2]" 1
104 1 19 ASN H 1 19 ASN HA . . 3.140 2.910 2.887 2.917 . 0 0 "[ . 1 . 2]" 1
105 1 19 ASN H 1 19 ASN HB2 . . 3.290 2.321 2.268 2.432 . 0 0 "[ . 1 . 2]" 1
106 1 19 ASN H 1 20 LEU H . . 3.400 2.289 1.911 2.533 . 0 0 "[ . 1 . 2]" 1
107 1 19 ASN H 1 40 ASP HA . . 3.530 2.954 2.609 3.279 . 0 0 "[ . 1 . 2]" 1
108 1 19 ASN HB2 1 20 LEU H . . 6.000 3.888 3.695 4.064 . 0 0 "[ . 1 . 2]" 1
109 1 19 ASN HB3 1 20 LEU H . . 4.320 4.242 4.116 4.311 . 0 0 "[ . 1 . 2]" 1
110 1 20 LEU H 1 20 LEU HA . . 3.090 2.930 2.915 2.939 . 0 0 "[ . 1 . 2]" 1
111 1 20 LEU H 1 20 LEU HG . . 3.610 3.399 2.903 3.615 0.005 19 0 "[ . 1 . 2]" 1
112 1 20 LEU H 1 38 CYS HA . . 6.040 5.132 4.832 5.332 . 0 0 "[ . 1 . 2]" 1
113 1 20 LEU H 1 39 ILE H . . 4.000 3.453 3.205 3.679 . 0 0 "[ . 1 . 2]" 1
114 1 20 LEU HA 1 21 CYS H . . 2.910 2.205 2.200 2.211 . 0 0 "[ . 1 . 2]" 1
115 1 20 LEU HA 1 54 CYS H . . 4.230 4.285 4.257 4.306 0.076 16 0 "[ . 1 . 2]" 1
116 1 20 LEU HA 1 55 ASN HA . . 3.250 2.885 2.445 3.181 . 0 0 "[ . 1 . 2]" 1
117 1 20 LEU HB3 1 21 CYS H . . 3.270 3.284 3.268 3.303 0.033 13 0 "[ . 1 . 2]" 1
118 1 20 LEU HB3 1 54 CYS H . . 5.500 3.449 3.068 3.770 . 0 0 "[ . 1 . 2]" 1
119 1 21 CYS H 1 21 CYS HB2 . . 4.160 2.574 2.393 2.841 . 0 0 "[ . 1 . 2]" 1
120 1 21 CYS H 1 54 CYS H . . 3.510 3.191 3.011 3.399 . 0 0 "[ . 1 . 2]" 1
121 1 21 CYS H 1 55 ASN HA . . 3.860 3.273 3.159 3.464 . 0 0 "[ . 1 . 2]" 1
122 1 21 CYS HA 1 22 TYR H . . 2.980 2.266 2.222 2.303 . 0 0 "[ . 1 . 2]" 1
123 1 21 CYS HA 1 38 CYS HA . . 3.020 2.473 2.231 2.706 . 0 0 "[ . 1 . 2]" 1
124 1 21 CYS HA 1 39 ILE H . . 4.410 3.368 3.012 3.698 . 0 0 "[ . 1 . 2]" 1
125 1 21 CYS HB2 1 22 TYR H . . 5.290 4.061 3.730 4.351 . 0 0 "[ . 1 . 2]" 1
126 1 21 CYS HB2 1 54 CYS H . . 5.960 3.992 3.692 4.280 . 0 0 "[ . 1 . 2]" 1
127 1 21 CYS HB2 1 60 ASN H . . 3.050 2.941 2.427 3.062 0.012 16 0 "[ . 1 . 2]" 1
128 1 21 CYS HB3 1 22 TYR H . . 4.120 3.205 3.022 3.500 . 0 0 "[ . 1 . 2]" 1
129 1 21 CYS HB3 1 54 CYS H . . 5.960 5.323 5.094 5.688 . 0 0 "[ . 1 . 2]" 1
130 1 22 TYR H 1 22 TYR HB3 . . 3.940 2.663 2.532 2.797 . 0 0 "[ . 1 . 2]" 1
131 1 22 TYR H 1 37 GLY H . . 3.830 3.495 3.262 3.758 . 0 0 "[ . 1 . 2]" 1
132 1 22 TYR H 1 38 CYS HA . . 4.370 2.858 2.610 3.088 . 0 0 "[ . 1 . 2]" 1
133 1 22 TYR H 1 60 ASN QB . . 4.670 3.511 3.198 4.032 . 0 0 "[ . 1 . 2]" 1
134 1 22 TYR HA 1 22 TYR HB2 . . 2.600 2.408 2.397 2.446 . 0 0 "[ . 1 . 2]" 1
135 1 22 TYR HA 1 22 TYR HB3 . . 2.910 2.664 2.612 2.682 . 0 0 "[ . 1 . 2]" 1
136 1 22 TYR HA 1 23 LYS H . . 3.020 2.362 2.278 2.459 . 0 0 "[ . 1 . 2]" 1
137 1 22 TYR HA 1 53 CYS HA . . 2.690 2.460 2.319 2.585 . 0 0 "[ . 1 . 2]" 1
138 1 22 TYR HA 1 53 CYS QB . . 7.310 4.117 3.874 4.308 . 0 0 "[ . 1 . 2]" 1
139 1 22 TYR HA 1 54 CYS H . . 4.530 4.091 3.944 4.194 . 0 0 "[ . 1 . 2]" 1
140 1 22 TYR HB2 1 23 LYS H . . 3.210 2.954 2.744 3.171 . 0 0 "[ . 1 . 2]" 1
141 1 22 TYR HB3 1 23 LYS H . . 5.150 4.198 4.072 4.318 . 0 0 "[ . 1 . 2]" 1
142 1 22 TYR HB3 1 53 CYS HA . . 4.570 4.259 3.800 4.623 0.053 12 0 "[ . 1 . 2]" 1
143 1 22 TYR HB2 1 53 CYS HA . . 5.470 4.087 3.628 4.450 . 0 0 "[ . 1 . 2]" 1
144 1 23 LYS H 1 51 TYR HB2 . . 5.500 5.592 5.421 5.668 0.168 14 0 "[ . 1 . 2]" 1
145 1 23 LYS H 1 52 VAL H . . 3.720 2.803 2.699 2.947 . 0 0 "[ . 1 . 2]" 1
146 1 23 LYS H 1 53 CYS H . . 6.290 5.364 5.156 5.430 . 0 0 "[ . 1 . 2]" 1
147 1 23 LYS H 1 53 CYS HA . . 4.000 3.942 3.566 4.052 0.052 17 0 "[ . 1 . 2]" 1
148 1 23 LYS HA 1 24 MET H . . 3.020 2.188 2.176 2.234 . 0 0 "[ . 1 . 2]" 1
149 1 23 LYS HA 1 36 ARG H . . 6.030 5.175 5.028 5.394 . 0 0 "[ . 1 . 2]" 1
150 1 23 LYS HA 1 36 ARG HA . . 3.180 2.454 2.156 2.832 . 0 0 "[ . 1 . 2]" 1
151 1 23 LYS HA 1 36 ARG QG . . 5.180 2.147 1.785 2.548 . 0 0 "[ . 1 . 2]" 1
152 1 23 LYS HA 1 37 GLY H . . 4.210 3.535 3.114 3.783 . 0 0 "[ . 1 . 2]" 1
153 1 24 MET H 1 24 MET HB2 . . 3.480 2.390 2.291 2.457 . 0 0 "[ . 1 . 2]" 1
154 1 24 MET H 1 35 LYS H . . 4.160 3.710 3.549 3.849 . 0 0 "[ . 1 . 2]" 1
155 1 24 MET H 1 36 ARG HA . . 4.160 2.766 2.506 2.957 . 0 0 "[ . 1 . 2]" 1
156 1 24 MET HA 1 24 MET HB3 . . 2.830 2.585 2.546 2.646 . 0 0 "[ . 1 . 2]" 1
157 1 24 MET HA 1 25 PHE H . . 2.870 2.218 2.204 2.255 . 0 0 "[ . 1 . 2]" 1
158 1 24 MET HA 1 51 TYR HA . . 3.160 2.924 2.799 3.052 . 0 0 "[ . 1 . 2]" 1
159 1 24 MET HA 1 52 VAL H . . 4.130 4.152 4.067 4.219 0.089 7 0 "[ . 1 . 2]" 1
160 1 24 MET HB2 1 25 PHE H . . 5.290 4.338 4.168 4.444 . 0 0 "[ . 1 . 2]" 1
161 1 24 MET HB3 1 25 PHE H . . 4.600 3.418 3.186 3.571 . 0 0 "[ . 1 . 2]" 1
162 1 24 MET HB2 1 35 LYS H . . 4.120 3.537 3.247 3.806 . 0 0 "[ . 1 . 2]" 1
163 1 24 MET QG 1 25 PHE H . . 6.470 4.121 3.953 4.216 . 0 0 "[ . 1 . 2]" 1
164 1 25 PHE H 1 34 VAL H . . 5.570 4.748 4.513 4.948 . 0 0 "[ . 1 . 2]" 1
165 1 25 PHE H 1 50 LYS H . . 4.280 3.639 3.338 3.859 . 0 0 "[ . 1 . 2]" 1
166 1 25 PHE H 1 51 TYR HA . . 4.280 3.632 3.408 3.817 . 0 0 "[ . 1 . 2]" 1
167 1 25 PHE HA 1 26 MET H . . 2.810 2.407 2.298 2.606 . 0 0 "[ . 1 . 2]" 1
168 1 25 PHE HA 1 33 PRO HA . . 2.930 2.751 2.454 2.930 . 0 0 "[ . 1 . 2]" 1
169 1 25 PHE HA 1 34 VAL H . . 2.810 2.477 2.003 2.797 . 0 0 "[ . 1 . 2]" 1
170 1 26 MET H 1 26 MET HB2 . . 3.480 2.311 2.233 2.380 . 0 0 "[ . 1 . 2]" 1
171 1 26 MET HA 1 26 MET HB3 . . 3.050 2.601 2.551 2.641 . 0 0 "[ . 1 . 2]" 1
172 1 26 MET HA 1 27 VAL H . . 2.690 2.346 2.264 2.390 . 0 0 "[ . 1 . 2]" 1
173 1 26 MET HA 1 28 ALA H . . 5.470 3.743 3.622 3.798 . 0 0 "[ . 1 . 2]" 1
174 1 26 MET HA 1 49 VAL HA . . 3.180 2.716 2.491 2.962 . 0 0 "[ . 1 . 2]" 1
175 1 26 MET HA 1 50 LYS H . . 4.070 3.604 3.241 3.894 . 0 0 "[ . 1 . 2]" 1
176 1 26 MET HB2 1 29 ALA H . . 4.240 4.199 4.107 4.258 0.018 11 0 "[ . 1 . 2]" 1
177 1 26 MET HB3 1 27 VAL H . . 3.700 2.875 2.739 3.175 . 0 0 "[ . 1 . 2]" 1
178 1 26 MET HB2 1 28 ALA H . . 3.760 2.982 2.756 3.292 . 0 0 "[ . 1 . 2]" 1
179 1 26 MET HB3 1 28 ALA H . . 3.270 2.253 2.170 2.374 . 0 0 "[ . 1 . 2]" 1
180 1 26 MET QG 1 49 VAL HB . . 5.180 4.171 3.474 4.807 . 0 0 "[ . 1 . 2]" 1
181 1 27 VAL H 1 28 ALA H . . 3.940 2.671 2.661 2.686 . 0 0 "[ . 1 . 2]" 1
182 1 27 VAL H 1 48 LEU HA . . 5.150 4.608 4.343 4.786 . 0 0 "[ . 1 . 2]" 1
183 1 27 VAL H 1 49 VAL HA . . 3.900 2.859 2.598 3.109 . 0 0 "[ . 1 . 2]" 1
184 1 27 VAL HA 1 27 VAL HB . . 2.900 2.543 2.467 2.987 0.087 19 0 "[ . 1 . 2]" 1
185 1 27 VAL HA 1 28 ALA H . . 4.120 3.441 3.434 3.450 . 0 0 "[ . 1 . 2]" 1
186 1 28 ALA H 1 29 ALA H . . 3.050 2.999 2.963 3.037 . 0 0 "[ . 1 . 2]" 1
187 1 29 ALA HA 1 30 PRO QD . . 2.450 1.925 1.878 1.949 . 0 0 "[ . 1 . 2]" 1
188 1 29 ALA HA 1 31 HIS H . . 3.940 3.846 3.687 3.958 0.018 10 0 "[ . 1 . 2]" 1
189 1 30 PRO HA 1 31 HIS H . . 3.940 3.339 3.219 3.416 . 0 0 "[ . 1 . 2]" 1
190 1 30 PRO QB 1 31 HIS H . . 5.150 3.624 3.468 3.819 . 0 0 "[ . 1 . 2]" 1
191 1 30 PRO QD 2 1 HOH H1 . . 3.000 8.247 5.780 9.533 6.533 7 20 [******+****-********] 1
192 1 31 HIS H 1 31 HIS HB2 . . 3.360 3.018 2.860 3.166 . 0 0 "[ . 1 . 2]" 1
193 1 31 HIS H 1 32 VAL H . . 3.180 3.059 2.694 3.188 0.008 18 0 "[ . 1 . 2]" 1
194 1 31 HIS HA 1 32 VAL H . . 3.680 2.551 2.468 2.728 . 0 0 "[ . 1 . 2]" 1
195 1 31 HIS HB2 1 32 VAL H . . 5.160 4.704 4.640 4.722 . 0 0 "[ . 1 . 2]" 1
196 1 31 HIS HB3 1 32 VAL H . . 5.430 4.467 4.386 4.511 . 0 0 "[ . 1 . 2]" 1
197 1 32 VAL H 1 32 VAL HB . . 3.400 2.820 2.641 2.891 . 0 0 "[ . 1 . 2]" 1
198 1 32 VAL HA 1 33 PRO HD2 . . 2.500 2.225 2.191 2.289 . 0 0 "[ . 1 . 2]" 1
199 1 32 VAL HA 1 33 PRO HD3 . . 3.000 2.386 2.278 2.533 . 0 0 "[ . 1 . 2]" 1
200 1 33 PRO HA 1 34 VAL H . . 2.690 2.319 2.215 2.407 . 0 0 "[ . 1 . 2]" 1
201 1 33 PRO HA 1 35 LYS H . . 4.470 4.059 3.898 4.248 . 0 0 "[ . 1 . 2]" 1
202 1 33 PRO QB 1 34 VAL H . . 3.470 2.868 2.669 3.142 . 0 0 "[ . 1 . 2]" 1
203 1 34 VAL H 1 35 LYS H . . 3.250 1.971 1.891 2.213 . 0 0 "[ . 1 . 2]" 1
204 1 34 VAL HA 1 35 LYS H . . 3.960 3.588 3.555 3.619 . 0 0 "[ . 1 . 2]" 1
205 1 35 LYS HA 1 36 ARG H . . 2.630 2.423 2.241 2.579 . 0 0 "[ . 1 . 2]" 1
206 1 36 ARG HA 1 36 ARG HE . . 5.340 4.955 4.461 5.333 . 0 0 "[ . 1 . 2]" 1
207 1 36 ARG HA 1 37 GLY H . . 2.760 2.509 2.432 2.562 . 0 0 "[ . 1 . 2]" 1
208 1 36 ARG HB2 1 37 GLY H . . 3.580 3.592 3.400 3.651 0.071 12 0 "[ . 1 . 2]" 1
209 1 36 ARG HB3 1 36 ARG HE . . 3.530 3.248 2.741 3.540 0.010 8 0 "[ . 1 . 2]" 1
210 1 36 ARG HB3 1 60 ASN QD . . 3.520 2.103 1.863 2.453 . 0 0 "[ . 1 . 2]" 1
211 1 37 GLY H 1 60 ASN QD . . 4.910 2.316 1.833 2.826 . 0 0 "[ . 1 . 2]" 1
212 1 37 GLY HA2 1 38 CYS H . . 3.240 2.722 2.619 2.946 . 0 0 "[ . 1 . 2]" 1
213 1 37 GLY HA3 1 38 CYS H . . 2.900 2.525 2.344 2.621 . 0 0 "[ . 1 . 2]" 1
214 1 38 CYS H 1 38 CYS HB2 . . 3.600 2.465 2.374 2.618 . 0 0 "[ . 1 . 2]" 1
215 1 38 CYS HA 1 39 ILE H . . 3.050 2.379 2.306 2.451 . 0 0 "[ . 1 . 2]" 1
216 1 38 CYS HB2 1 39 ILE H . . 4.330 3.967 3.717 4.223 . 0 0 "[ . 1 . 2]" 1
217 1 38 CYS HB3 1 39 ILE H . . 3.870 2.795 2.587 3.053 . 0 0 "[ . 1 . 2]" 1
218 1 39 ILE H 1 39 ILE HB . . 3.760 3.139 2.992 3.253 . 0 0 "[ . 1 . 2]" 1
219 1 39 ILE HA 1 40 ASP H . . 3.180 2.662 2.577 2.742 . 0 0 "[ . 1 . 2]" 1
220 1 39 ILE HA 1 41 VAL H . . 4.680 4.655 4.411 4.743 0.063 8 0 "[ . 1 . 2]" 1
221 1 40 ASP H 1 41 VAL H . . 3.250 2.076 1.934 2.177 . 0 0 "[ . 1 . 2]" 1
222 1 40 ASP HA 1 41 VAL H . . 3.870 3.616 3.577 3.629 . 0 0 "[ . 1 . 2]" 1
223 1 41 VAL HA 1 42 CYS H . . 2.830 2.301 2.208 2.395 . 0 0 "[ . 1 . 2]" 1
224 1 42 CYS H 1 42 CYS HB2 . . 2.900 2.295 2.100 2.509 . 0 0 "[ . 1 . 2]" 1
225 1 42 CYS H 1 42 CYS HB3 . . 3.250 2.951 2.648 3.051 . 0 0 "[ . 1 . 2]" 1
226 1 42 CYS HA 1 43 PRO HD2 . . 2.700 2.457 2.318 2.515 . 0 0 "[ . 1 . 2]" 1
227 1 42 CYS HA 1 43 PRO HD3 . . 2.100 1.948 1.943 1.980 . 0 0 "[ . 1 . 2]" 1
228 1 42 CYS CB 1 53 CYS SG . 3.000 3.000 3.016 2.993 3.098 0.098 17 0 "[ . 1 . 2]" 1
229 1 42 CYS SG 1 53 CYS CB . 3.000 3.000 3.044 2.996 3.101 0.101 6 0 "[ . 1 . 2]" 1
230 1 42 CYS SG 1 53 CYS SG . . 2.000 2.080 1.998 2.102 0.102 7 0 "[ . 1 . 2]" 1
231 1 43 PRO HA 1 44 LYS H . . 2.910 2.422 2.357 2.644 . 0 0 "[ . 1 . 2]" 1
232 1 43 PRO HB2 1 44 LYS H . . 3.000 2.751 2.232 2.914 . 0 0 "[ . 1 . 2]" 1
233 1 43 PRO HB3 1 44 LYS H . . 3.500 3.423 3.191 3.504 0.004 17 0 "[ . 1 . 2]" 1
234 1 43 PRO QB 1 44 LYS H . . 4.200 2.641 2.191 2.779 . 0 0 "[ . 1 . 2]" 1
235 1 44 LYS H 1 44 LYS HB2 . . 3.560 2.553 2.279 2.707 . 0 0 "[ . 1 . 2]" 1
236 1 44 LYS H 1 44 LYS HB3 . . 3.210 2.404 2.319 2.692 . 0 0 "[ . 1 . 2]" 1
237 1 44 LYS HA 1 45 SER H . . 2.940 2.273 2.229 2.383 . 0 0 "[ . 1 . 2]" 1
238 1 44 LYS HB2 1 45 SER H . . 4.120 4.102 4.019 4.155 0.035 19 0 "[ . 1 . 2]" 1
239 1 44 LYS HB3 1 45 SER H . . 4.450 4.101 3.607 4.254 . 0 0 "[ . 1 . 2]" 1
240 1 45 SER H 1 45 SER HB2 . . 3.290 2.190 2.130 2.276 . 0 0 "[ . 1 . 2]" 1
241 1 45 SER HA 1 46 SER H . . 3.050 2.264 2.226 2.337 . 0 0 "[ . 1 . 2]" 1
242 1 45 SER HA 1 50 LYS HA . . 3.180 3.126 3.014 3.191 0.011 14 0 "[ . 1 . 2]" 1
243 1 45 SER HA 1 51 TYR H . . 4.070 3.339 3.061 3.701 . 0 0 "[ . 1 . 2]" 1
244 1 45 SER HB2 1 46 SER H . . 5.340 4.401 4.266 4.483 . 0 0 "[ . 1 . 2]" 1
245 1 45 SER HB3 1 46 SER H . . 3.480 3.320 3.072 3.487 0.007 17 0 "[ . 1 . 2]" 1
246 1 46 SER H 1 46 SER HB3 . . 4.210 2.823 2.716 3.039 . 0 0 "[ . 1 . 2]" 1
247 1 46 SER H 1 49 VAL H . . 4.330 4.161 3.974 4.356 0.026 13 0 "[ . 1 . 2]" 1
248 1 46 SER H 1 49 VAL HB . . 5.700 5.211 4.589 5.537 . 0 0 "[ . 1 . 2]" 1
249 1 46 SER H 1 50 LYS HA . . 3.940 2.806 2.539 3.025 . 0 0 "[ . 1 . 2]" 1
250 1 46 SER HA 1 46 SER HB2 . . 2.940 2.397 2.357 2.450 . 0 0 "[ . 1 . 2]" 1
251 1 46 SER HA 1 46 SER HB3 . . 3.020 2.548 2.487 2.600 . 0 0 "[ . 1 . 2]" 1
252 1 46 SER HA 1 47 LEU H . . 3.480 2.649 2.605 2.803 . 0 0 "[ . 1 . 2]" 1
253 1 46 SER HA 1 47 LEU HG . . 4.790 4.128 3.634 4.338 . 0 0 "[ . 1 . 2]" 1
254 1 46 SER HB2 1 47 LEU H . . 2.940 2.320 2.026 2.439 . 0 0 "[ . 1 . 2]" 1
255 1 46 SER HB3 1 47 LEU H . . 4.470 3.784 3.579 3.862 . 0 0 "[ . 1 . 2]" 1
256 1 47 LEU H 1 47 LEU HB2 . . 3.050 2.252 2.157 2.525 . 0 0 "[ . 1 . 2]" 1
257 1 47 LEU H 1 47 LEU HG . . 2.860 2.729 2.203 2.866 0.006 14 0 "[ . 1 . 2]" 1
258 1 47 LEU HA 1 47 LEU HB2 . . 2.960 3.002 2.988 3.022 0.062 19 0 "[ . 1 . 2]" 1
259 1 47 LEU HA 1 47 LEU HG . . 4.040 2.740 2.465 2.967 . 0 0 "[ . 1 . 2]" 1
260 1 47 LEU HA 1 48 LEU H . . 4.020 3.626 3.605 3.639 . 0 0 "[ . 1 . 2]" 1
261 1 47 LEU HB2 1 48 LEU H . . 3.170 2.614 2.313 2.790 . 0 0 "[ . 1 . 2]" 1
262 1 48 LEU H 1 48 LEU HB2 . . 3.300 2.221 2.048 2.589 . 0 0 "[ . 1 . 2]" 1
263 1 48 LEU H 1 49 VAL H . . 3.250 3.007 2.889 3.094 . 0 0 "[ . 1 . 2]" 1
264 1 48 LEU HB2 1 49 VAL H . . 4.740 3.554 3.356 3.835 . 0 0 "[ . 1 . 2]" 1
265 1 48 LEU HB3 1 49 VAL H . . 4.330 2.255 2.140 2.429 . 0 0 "[ . 1 . 2]" 1
266 1 48 LEU HG 1 49 VAL H . . 6.000 4.039 3.056 4.686 . 0 0 "[ . 1 . 2]" 1
267 1 49 VAL H 1 49 VAL HB . . 3.720 3.412 2.475 3.746 0.026 6 0 "[ . 1 . 2]" 1
268 1 49 VAL H 1 50 LYS HA . . 5.000 4.886 4.748 4.976 . 0 0 "[ . 1 . 2]" 1
269 1 49 VAL HA 1 50 LYS H . . 2.910 2.361 2.308 2.439 . 0 0 "[ . 1 . 2]" 1
270 1 49 VAL HB 1 50 LYS H . . 3.840 3.024 2.643 3.850 0.010 13 0 "[ . 1 . 2]" 1
271 1 50 LYS H 1 51 TYR H . . 4.780 4.429 4.392 4.461 . 0 0 "[ . 1 . 2]" 1
272 1 50 LYS HA 1 51 TYR H . . 2.940 2.373 2.298 2.431 . 0 0 "[ . 1 . 2]" 1
273 1 51 TYR H 1 51 TYR HB2 . . 3.560 2.682 2.593 2.754 . 0 0 "[ . 1 . 2]" 1
274 1 51 TYR HA 1 52 VAL H . . 2.760 2.317 2.232 2.415 . 0 0 "[ . 1 . 2]" 1
275 1 51 TYR HB2 1 52 VAL H . . 5.570 3.801 3.496 4.074 . 0 0 "[ . 1 . 2]" 1
276 1 51 TYR HB3 1 52 VAL H . . 4.490 3.005 2.754 3.285 . 0 0 "[ . 1 . 2]" 1
277 1 52 VAL H 1 52 VAL HB . . 3.680 2.598 2.453 2.780 . 0 0 "[ . 1 . 2]" 1
278 1 52 VAL HA 1 53 CYS H . . 2.760 2.239 2.189 2.381 . 0 0 "[ . 1 . 2]" 1
279 1 52 VAL HB 1 53 CYS H . . 5.160 4.246 3.998 4.379 . 0 0 "[ . 1 . 2]" 1
280 1 53 CYS H 1 53 CYS HB2 . . 4.330 2.523 2.349 2.753 . 0 0 "[ . 1 . 2]" 1
281 1 53 CYS H 1 53 CYS HB3 . . 4.330 3.646 3.498 3.784 . 0 0 "[ . 1 . 2]" 1
282 1 53 CYS HA 1 54 CYS H . . 2.710 2.435 2.365 2.556 . 0 0 "[ . 1 . 2]" 1
283 1 53 CYS HB2 1 54 CYS H . . 4.360 3.926 3.515 4.096 . 0 0 "[ . 1 . 2]" 1
284 1 53 CYS HB3 1 54 CYS H . . 3.290 2.672 2.342 2.843 . 0 0 "[ . 1 . 2]" 1
285 1 54 CYS H 1 54 CYS HB3 . . 4.200 3.843 3.782 3.890 . 0 0 "[ . 1 . 2]" 1
286 1 54 CYS HA 1 54 CYS HB2 . . 2.870 2.690 2.668 2.702 . 0 0 "[ . 1 . 2]" 1
287 1 54 CYS HA 1 54 CYS HB3 . . 2.570 2.234 2.229 2.243 . 0 0 "[ . 1 . 2]" 1
288 1 54 CYS HA 1 55 ASN H . . 2.910 2.380 2.290 2.565 . 0 0 "[ . 1 . 2]" 1
289 1 54 CYS HA 1 56 THR H . . 5.390 4.767 4.482 5.067 . 0 0 "[ . 1 . 2]" 1
290 1 54 CYS HB2 1 55 ASN H . . 3.180 2.891 2.406 3.180 . 18 0 "[ . 1 . 2]" 1
291 1 54 CYS HB3 1 55 ASN H . . 4.740 3.589 3.333 3.742 . 0 0 "[ . 1 . 2]" 1
292 1 55 ASN H 1 56 THR H . . 3.600 3.443 3.173 3.616 0.016 7 0 "[ . 1 . 2]" 1
293 1 55 ASN HA 1 56 THR H . . 3.760 2.579 2.517 2.656 . 0 0 "[ . 1 . 2]" 1
294 1 56 THR H 1 57 ASP H . . 4.290 4.379 4.354 4.417 0.127 20 0 "[ . 1 . 2]" 1
295 1 56 THR H 1 59 CYS HB2 . . 3.560 3.590 3.533 3.608 0.048 14 0 "[ . 1 . 2]" 1
296 1 56 THR H 1 59 CYS HB3 . . 2.560 2.544 2.499 2.602 0.042 17 0 "[ . 1 . 2]" 1
297 1 56 THR H 1 59 CYS QB . . 3.070 2.494 2.455 2.542 . 0 0 "[ . 1 . 2]" 1
298 1 56 THR H 1 59 CYS H . . 4.510 4.352 4.264 4.434 . 0 0 "[ . 1 . 2]" 1
299 1 56 THR HA 1 57 ASP H . . 2.940 2.331 2.233 2.438 . 0 0 "[ . 1 . 2]" 1
300 1 57 ASP H 1 57 ASP HB2 . . 3.150 2.081 2.061 2.121 . 0 0 "[ . 1 . 2]" 1
301 1 57 ASP HA 1 58 LYS H . . 2.940 2.191 2.180 2.230 . 0 0 "[ . 1 . 2]" 1
302 1 57 ASP HA 1 59 CYS H . . 4.120 4.024 3.771 4.141 0.021 12 0 "[ . 1 . 2]" 1
303 1 57 ASP HB2 1 58 LYS H . . 5.340 4.518 4.393 4.580 . 0 0 "[ . 1 . 2]" 1
304 1 57 ASP HB3 1 58 LYS H . . 4.530 3.543 3.277 3.683 . 0 0 "[ . 1 . 2]" 1
305 1 58 LYS HA 1 59 CYS H . . 3.360 2.670 2.628 2.741 . 0 0 "[ . 1 . 2]" 1
306 1 58 LYS HA 1 60 ASN H . . 4.120 3.858 3.766 3.924 . 0 0 "[ . 1 . 2]" 1
307 1 59 CYS H 1 59 CYS HB2 . . 3.870 3.584 3.530 3.629 . 0 0 "[ . 1 . 2]" 1
308 1 59 CYS H 1 59 CYS HB3 . . 3.180 2.366 2.277 2.443 . 0 0 "[ . 1 . 2]" 1
309 1 59 CYS H 1 60 ASN H . . 3.560 2.261 2.156 2.422 . 0 0 "[ . 1 . 2]" 1
310 1 59 CYS HB3 1 60 ASN H . . 5.290 3.506 3.465 3.547 . 0 0 "[ . 1 . 2]" 1
311 1 59 CYS HB2 1 60 ASN H . . 6.000 4.048 4.013 4.089 . 0 0 "[ . 1 . 2]" 1
312 1 60 ASN H 1 60 ASN HB3 . . 3.550 2.462 2.385 2.585 . 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 180
_Distance_constraint_stats_list.Viol_total 194.298
_Distance_constraint_stats_list.Viol_max 0.143
_Distance_constraint_stats_list.Viol_rms 0.0374
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0540
_Distance_constraint_stats_list.Viol_average_violations_only 0.0540
_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 3 CYS 2.576 0.104 7 0 "[ . 1 . 2]"
1 14 CYS 4.857 0.143 13 0 "[ . 1 . 2]"
1 21 CYS 2.576 0.104 7 0 "[ . 1 . 2]"
1 38 CYS 4.857 0.143 13 0 "[ . 1 . 2]"
1 54 CYS 2.281 0.093 4 0 "[ . 1 . 2]"
1 59 CYS 2.281 0.093 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 3 CYS CB 1 21 CYS SG . 3.000 3.000 3.034 2.990 3.102 0.102 7 0 "[ . 1 . 2]" 2
2 1 3 CYS SG 1 21 CYS CB . 3.000 3.000 3.039 2.977 3.104 0.104 7 0 "[ . 1 . 2]" 2
3 1 3 CYS SG 1 21 CYS SG . . 2.000 2.039 1.964 2.100 0.100 17 0 "[ . 1 . 2]" 2
4 1 14 CYS CB 1 38 CYS SG . 3.000 3.000 3.084 3.073 3.136 0.136 16 0 "[ . 1 . 2]" 2
5 1 14 CYS SG 1 38 CYS CB . 3.000 3.000 3.112 3.083 3.143 0.143 13 0 "[ . 1 . 2]" 2
6 1 14 CYS SG 1 38 CYS SG . . 2.000 1.953 1.916 1.979 0.084 18 0 "[ . 1 . 2]" 2
7 1 54 CYS CB 1 59 CYS SG . 3.000 3.000 3.017 2.970 3.090 0.090 12 0 "[ . 1 . 2]" 2
8 1 54 CYS SG 1 59 CYS CB . 3.000 3.000 3.009 2.972 3.093 0.093 4 0 "[ . 1 . 2]" 2
9 1 54 CYS SG 1 59 CYS SG . . 2.000 2.033 1.917 2.088 0.088 1 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 116
_Distance_constraint_stats_list.Viol_count 2320
_Distance_constraint_stats_list.Viol_total 11357.843
_Distance_constraint_stats_list.Viol_max 1.264
_Distance_constraint_stats_list.Viol_rms 0.1916
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2448
_Distance_constraint_stats_list.Viol_average_violations_only 0.2448
_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 1 LEU 16.073 0.403 17 0 "[ . 1 . 2]"
1 2 LYS 21.817 0.476 6 0 "[ . 1 . 2]"
1 3 CYS 23.054 0.400 15 0 "[ . 1 . 2]"
1 4 LYS 63.391 0.604 7 20 [******+********-****]
1 5 LYS 20.878 0.402 1 0 "[ . 1 . 2]"
1 7 VAL 51.654 1.264 16 20 [******-********+****]
1 9 LEU 51.654 1.264 16 20 [******-********+****]
1 10 PHE 20.878 0.402 1 0 "[ . 1 . 2]"
1 12 LYS 23.054 0.400 15 0 "[ . 1 . 2]"
1 14 CYS 16.073 0.403 17 0 "[ . 1 . 2]"
1 15 PRO 10.977 0.401 3 0 "[ . 1 . 2]"
1 18 LYS 10.977 0.401 3 0 "[ . 1 . 2]"
1 20 LEU 28.825 0.481 14 0 "[ . 1 . 2]"
1 21 CYS 31.759 0.459 5 0 "[ . 1 . 2]"
1 22 TYR 36.076 0.360 12 0 "[ . 1 . 2]"
1 23 LYS 46.391 0.547 7 18 "[**-***+ ******* ****]"
1 24 MET 41.095 0.411 8 0 "[ . 1 . 2]"
1 25 PHE 78.245 0.641 12 20 [*-*********+********]
1 26 MET 16.485 0.424 19 0 "[ . 1 . 2]"
1 27 VAL 27.775 0.602 16 6 "[* - . 1** .+ * 2]"
1 29 ALA 16.485 0.424 19 0 "[ . 1 . 2]"
1 34 VAL 9.004 0.380 14 0 "[ . 1 . 2]"
1 35 LYS 32.091 0.411 8 0 "[ . 1 . 2]"
1 37 GLY 25.010 0.360 12 0 "[ . 1 . 2]"
1 39 ILE 28.825 0.481 14 0 "[ . 1 . 2]"
1 45 SER 21.052 0.401 8 0 "[ . 1 . 2]"
1 46 SER 32.346 0.408 13 0 "[ . 1 . 2]"
1 48 LEU 27.775 0.602 16 6 "[* - . 1** .+ * 2]"
1 49 VAL 32.346 0.408 13 0 "[ . 1 . 2]"
1 50 LYS 78.245 0.641 12 20 [*-*********+********]
1 51 TYR 21.052 0.401 8 0 "[ . 1 . 2]"
1 52 VAL 46.391 0.547 7 18 "[**-***+ ******* ****]"
1 54 CYS 31.759 0.459 5 0 "[ . 1 . 2]"
1 57 ASP 7.600 0.267 18 0 "[ . 1 . 2]"
1 58 LYS 14.217 0.476 6 0 "[ . 1 . 2]"
1 60 ASN 74.457 0.604 7 20 [******+********-****]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 LYS H 1 57 ASP OD1 . . 1.900 2.066 1.826 2.167 0.267 18 0 "[ . 1 . 2]" 3
2 1 2 LYS H 1 57 ASP CG . 3.200 3.200 3.257 3.048 3.334 0.152 15 0 "[ . 1 . 2]" 3
3 1 2 LYS N 1 57 ASP OD1 . 3.000 3.000 2.982 2.793 3.091 0.207 15 0 "[ . 1 . 2]" 3
4 1 2 LYS N 1 57 ASP CG . 4.200 4.200 4.182 4.003 4.303 0.197 15 0 "[ . 1 . 2]" 3
5 1 3 CYS H 1 12 LYS O . . 1.900 2.205 2.106 2.299 0.399 2 0 "[ . 1 . 2]" 3
6 1 3 CYS H 1 12 LYS C . 3.200 3.200 3.388 3.263 3.504 0.304 2 0 "[ . 1 . 2]" 3
7 1 3 CYS N 1 12 LYS O . 3.000 3.000 3.121 2.999 3.249 0.249 14 0 "[ . 1 . 2]" 3
8 1 3 CYS N 1 12 LYS C . 4.200 4.200 4.290 4.200 4.431 0.231 2 0 "[ . 1 . 2]" 3
9 1 4 LYS H 1 60 ASN OD1 . . 1.900 2.478 2.430 2.504 0.604 7 20 [******+********-****] 3
10 1 4 LYS H 1 60 ASN CG . 3.200 3.200 3.575 3.495 3.661 0.461 10 0 "[ . 1 . 2]" 3
11 1 4 LYS N 1 60 ASN OD1 . 3.000 3.000 3.377 3.321 3.420 0.420 4 0 "[ . 1 . 2]" 3
12 1 4 LYS N 1 60 ASN CG . 4.200 4.200 4.386 4.345 4.404 0.204 14 0 "[ . 1 . 2]" 3
13 1 5 LYS H 1 10 PHE O . . 1.900 2.280 2.198 2.302 0.402 1 0 "[ . 1 . 2]" 3
14 1 5 LYS H 1 10 PHE C . 3.200 3.200 3.409 3.331 3.475 0.275 12 0 "[ . 1 . 2]" 3
15 1 5 LYS N 1 10 PHE O . 3.000 3.000 3.273 3.182 3.300 0.300 3 0 "[ . 1 . 2]" 3
16 1 5 LYS N 1 10 PHE C . 4.200 4.200 4.382 4.296 4.468 0.268 12 0 "[ . 1 . 2]" 3
17 1 7 VAL O 1 9 LEU H . . 1.900 1.783 1.781 1.785 0.119 16 0 "[ . 1 . 2]" 3
18 1 7 VAL C 1 9 LEU H . 3.200 3.200 2.319 2.299 2.331 0.901 16 20 [******-********+****] 3
19 1 7 VAL O 1 9 LEU N . 3.000 3.000 2.671 2.669 2.672 0.331 9 0 "[ . 1 . 2]" 3
20 1 7 VAL C 1 9 LEU N . 4.200 4.200 2.945 2.936 2.950 1.264 16 20 [******-********+****] 3
21 1 3 CYS O 1 12 LYS H . . 1.900 2.161 2.073 2.300 0.400 15 0 "[ . 1 . 2]" 3
22 1 3 CYS C 1 12 LYS H . 3.200 3.200 3.306 3.225 3.433 0.233 15 0 "[ . 1 . 2]" 3
23 1 3 CYS O 1 12 LYS N . 3.000 3.000 3.045 3.002 3.092 0.092 16 0 "[ . 1 . 2]" 3
24 1 3 CYS C 1 12 LYS N . 4.200 4.200 4.236 4.197 4.299 0.099 3 0 "[ . 1 . 2]" 3
25 1 1 LEU O 1 14 CYS H . . 1.900 2.300 2.291 2.303 0.403 17 0 "[ . 1 . 2]" 3
26 1 1 LEU C 1 14 CYS H . 3.200 3.200 3.368 3.225 3.501 0.301 14 0 "[ . 1 . 2]" 3
27 1 1 LEU O 1 14 CYS N . 3.000 3.000 3.160 3.041 3.251 0.251 3 0 "[ . 1 . 2]" 3
28 1 1 LEU C 1 14 CYS N . 4.200 4.200 4.276 4.198 4.422 0.222 3 0 "[ . 1 . 2]" 3
29 1 15 PRO O 1 18 LYS H . . 1.900 2.224 2.085 2.301 0.401 3 0 "[ . 1 . 2]" 3
30 1 15 PRO C 1 18 LYS H . 3.200 3.200 3.279 3.207 3.449 0.249 1 0 "[ . 1 . 2]" 3
31 1 15 PRO O 1 18 LYS N . 3.000 3.000 3.122 3.060 3.236 0.236 1 0 "[ . 1 . 2]" 3
32 1 15 PRO C 1 18 LYS N . 4.200 4.200 4.223 4.196 4.385 0.185 1 0 "[ . 1 . 2]" 3
33 1 20 LEU H 1 39 ILE O . . 1.900 2.321 2.196 2.381 0.481 14 0 "[ . 1 . 2]" 3
34 1 20 LEU H 1 39 ILE C . 3.200 3.200 3.540 3.407 3.589 0.389 17 0 "[ . 1 . 2]" 3
35 1 20 LEU N 1 39 ILE O . 3.000 3.000 3.232 3.116 3.298 0.298 17 0 "[ . 1 . 2]" 3
36 1 20 LEU N 1 39 ILE C . 4.200 4.200 4.437 4.298 4.510 0.310 17 0 "[ . 1 . 2]" 3
37 1 21 CYS H 1 54 CYS O . . 1.900 2.175 2.100 2.237 0.337 18 0 "[ . 1 . 2]" 3
38 1 21 CYS H 1 54 CYS C . 3.200 3.200 3.366 3.287 3.457 0.257 5 0 "[ . 1 . 2]" 3
39 1 21 CYS N 1 54 CYS O . 3.000 3.000 3.088 3.034 3.189 0.189 20 0 "[ . 1 . 2]" 3
40 1 21 CYS N 1 54 CYS C . 4.200 4.200 4.256 4.215 4.308 0.108 11 0 "[ . 1 . 2]" 3
41 1 22 TYR H 1 37 GLY O . . 1.900 2.064 1.941 2.200 0.300 6 0 "[ . 1 . 2]" 3
42 1 22 TYR H 1 37 GLY C . 3.200 3.200 3.219 3.150 3.378 0.178 6 0 "[ . 1 . 2]" 3
43 1 22 TYR N 1 37 GLY O . 3.000 3.000 3.029 2.936 3.169 0.169 10 0 "[ . 1 . 2]" 3
44 1 22 TYR N 1 37 GLY C . 4.200 4.200 4.201 4.136 4.361 0.161 6 0 "[ . 1 . 2]" 3
45 1 23 LYS H 1 52 VAL O . . 1.900 2.306 2.204 2.381 0.481 15 0 "[ . 1 . 2]" 3
46 1 23 LYS H 1 52 VAL C . 3.200 3.200 3.406 3.358 3.454 0.254 5 0 "[ . 1 . 2]" 3
47 1 23 LYS N 1 52 VAL O . 3.000 3.000 3.145 3.103 3.238 0.238 7 0 "[ . 1 . 2]" 3
48 1 23 LYS N 1 52 VAL C . 4.200 4.200 4.310 4.275 4.343 0.143 12 0 "[ . 1 . 2]" 3
49 1 24 MET H 1 35 LYS O . . 1.900 2.169 2.060 2.300 0.400 5 0 "[ . 1 . 2]" 3
50 1 24 MET H 1 35 LYS C . 3.200 3.200 3.250 3.213 3.303 0.103 6 0 "[ . 1 . 2]" 3
51 1 24 MET N 1 35 LYS O . 3.000 3.000 3.059 2.996 3.178 0.178 16 0 "[ . 1 . 2]" 3
52 1 24 MET N 1 35 LYS C . 4.200 4.200 4.198 4.192 4.203 0.008 8 0 "[ . 1 . 2]" 3
53 1 25 PHE H 1 50 LYS O . . 1.900 2.501 2.414 2.541 0.641 12 20 [***********+*-******] 3
54 1 25 PHE H 1 50 LYS C . 3.200 3.200 3.723 3.633 3.752 0.552 7 17 "[*-*** +****** * ****]" 3
55 1 25 PHE N 1 50 LYS O . 3.000 3.000 3.496 3.401 3.536 0.536 12 11 "[ *** * **+- * ** 2]" 3
56 1 25 PHE N 1 50 LYS C . 4.200 4.200 4.719 4.624 4.748 0.548 7 17 "[*-*** +****** * ****]" 3
57 1 27 VAL H 1 48 LEU O . . 1.900 2.375 2.248 2.502 0.602 16 6 "[* - . 1** .+ * 2]" 3
58 1 27 VAL H 1 48 LEU C . 3.200 3.200 3.532 3.395 3.661 0.461 16 0 "[ . 1 . 2]" 3
59 1 27 VAL N 1 48 LEU O . 3.000 3.000 3.309 3.211 3.473 0.473 16 0 "[ . 1 . 2]" 3
60 1 27 VAL N 1 48 LEU C . 4.200 4.200 4.472 4.369 4.633 0.433 16 0 "[ . 1 . 2]" 3
61 1 26 MET O 1 29 ALA H . . 1.900 2.322 2.320 2.324 0.424 19 0 "[ . 1 . 2]" 3
62 1 26 MET C 1 29 ALA H . 3.200 3.200 3.280 3.255 3.304 0.104 20 0 "[ . 1 . 2]" 3
63 1 26 MET O 1 29 ALA N . 3.000 3.000 3.286 3.261 3.311 0.311 19 0 "[ . 1 . 2]" 3
64 1 26 MET C 1 29 ALA N . 4.200 4.200 4.164 4.161 4.168 0.039 11 0 "[ . 1 . 2]" 3
65 1 24 MET O 1 34 VAL H . . 1.900 2.152 2.086 2.280 0.380 14 0 "[ . 1 . 2]" 3
66 1 24 MET C 1 34 VAL H . 3.200 3.200 3.234 3.200 3.369 0.169 9 0 "[ . 1 . 2]" 3
67 1 24 MET O 1 34 VAL N . 3.000 3.000 3.140 3.082 3.258 0.258 9 0 "[ . 1 . 2]" 3
68 1 24 MET C 1 34 VAL N . 4.200 4.200 4.223 4.196 4.352 0.152 9 0 "[ . 1 . 2]" 3
69 1 24 MET O 1 35 LYS H . . 1.900 2.301 2.273 2.311 0.411 8 0 "[ . 1 . 2]" 3
70 1 24 MET C 1 35 LYS H . 3.200 3.200 3.481 3.422 3.513 0.313 8 0 "[ . 1 . 2]" 3
71 1 24 MET O 1 35 LYS N . 3.000 3.000 3.283 3.252 3.303 0.303 14 0 "[ . 1 . 2]" 3
72 1 24 MET C 1 35 LYS N . 4.200 4.200 4.458 4.415 4.500 0.300 10 0 "[ . 1 . 2]" 3
73 1 22 TYR O 1 37 GLY H . . 1.900 2.248 2.223 2.260 0.360 12 0 "[ . 1 . 2]" 3
74 1 22 TYR C 1 37 GLY H . 3.200 3.200 3.386 3.335 3.443 0.243 8 0 "[ . 1 . 2]" 3
75 1 22 TYR O 1 37 GLY N . 3.000 3.000 3.229 3.185 3.253 0.253 14 0 "[ . 1 . 2]" 3
76 1 22 TYR C 1 37 GLY N . 4.200 4.200 4.343 4.258 4.397 0.197 7 0 "[ . 1 . 2]" 3
77 1 20 LEU O 1 39 ILE H . . 1.900 2.032 1.977 2.161 0.261 7 0 "[ . 1 . 2]" 3
78 1 20 LEU C 1 39 ILE H . 3.200 3.200 3.235 3.170 3.323 0.123 12 0 "[ . 1 . 2]" 3
79 1 20 LEU O 1 39 ILE N . 3.000 3.000 2.983 2.944 3.024 0.056 11 0 "[ . 1 . 2]" 3
80 1 20 LEU C 1 39 ILE N . 4.200 4.200 4.202 4.160 4.244 0.044 10 0 "[ . 1 . 2]" 3
81 1 46 SER H 1 49 VAL O . . 1.900 2.248 2.184 2.296 0.396 7 0 "[ . 1 . 2]" 3
82 1 46 SER H 1 49 VAL C . 3.200 3.200 3.379 3.307 3.432 0.232 4 0 "[ . 1 . 2]" 3
83 1 46 SER N 1 49 VAL O . 3.000 3.000 3.025 3.000 3.061 0.061 1 0 "[ . 1 . 2]" 3
84 1 46 SER N 1 49 VAL C . 4.200 4.200 4.217 4.198 4.260 0.060 1 0 "[ . 1 . 2]" 3
85 1 46 SER OG 1 49 VAL H . . 1.900 2.219 2.096 2.299 0.399 16 0 "[ . 1 . 2]" 3
86 1 46 SER CB 1 49 VAL H . 3.200 3.200 3.562 3.449 3.608 0.408 13 0 "[ . 1 . 2]" 3
87 1 46 SER OG 1 49 VAL N . 3.000 3.000 3.131 3.022 3.186 0.186 17 0 "[ . 1 . 2]" 3
88 1 46 SER CB 1 49 VAL N . 4.200 4.200 4.435 4.365 4.492 0.292 8 0 "[ . 1 . 2]" 3
89 1 25 PHE O 1 50 LYS H . . 1.900 2.434 2.298 2.533 0.633 8 14 "[ **-** +***** . ***]" 3
90 1 25 PHE C 1 50 LYS H . 3.200 3.200 3.623 3.511 3.688 0.488 20 0 "[ . 1 . 2]" 3
91 1 25 PHE O 1 50 LYS N . 3.000 3.000 3.407 3.298 3.478 0.478 9 0 "[ . 1 . 2]" 3
92 1 25 PHE C 1 50 LYS N . 4.200 4.200 4.608 4.508 4.677 0.477 18 0 "[ . 1 . 2]" 3
93 1 45 SER OG 1 51 TYR H . . 1.900 2.254 2.088 2.301 0.401 8 0 "[ . 1 . 2]" 3
94 1 45 SER CB 1 51 TYR H . 3.200 3.200 3.446 3.322 3.589 0.389 13 0 "[ . 1 . 2]" 3
95 1 45 SER OG 1 51 TYR N . 3.000 3.000 3.245 3.075 3.298 0.298 8 0 "[ . 1 . 2]" 3
96 1 45 SER CB 1 51 TYR N . 4.200 4.200 4.408 4.260 4.537 0.337 13 0 "[ . 1 . 2]" 3
97 1 23 LYS O 1 52 VAL H . . 1.900 2.421 2.372 2.447 0.547 7 18 "[**-***+ ******* ****]" 3
98 1 23 LYS C 1 52 VAL H . 3.200 3.200 3.494 3.462 3.544 0.344 12 0 "[ . 1 . 2]" 3
99 1 23 LYS O 1 52 VAL N . 3.000 3.000 3.362 3.315 3.408 0.408 4 0 "[ . 1 . 2]" 3
100 1 23 LYS C 1 52 VAL N . 4.200 4.200 4.475 4.432 4.517 0.317 18 0 "[ . 1 . 2]" 3
101 1 21 CYS O 1 54 CYS H . . 1.900 2.342 2.312 2.359 0.459 5 0 "[ . 1 . 2]" 3
102 1 21 CYS C 1 54 CYS H . 3.200 3.200 3.449 3.349 3.496 0.296 5 0 "[ . 1 . 2]" 3
103 1 21 CYS O 1 54 CYS N . 3.000 3.000 3.170 3.107 3.229 0.229 11 0 "[ . 1 . 2]" 3
104 1 21 CYS C 1 54 CYS N . 4.200 4.200 4.342 4.253 4.406 0.206 7 0 "[ . 1 . 2]" 3
105 1 2 LYS O 1 58 LYS H . . 1.900 2.299 2.165 2.376 0.476 6 0 "[ . 1 . 2]" 3
106 1 2 LYS C 1 58 LYS H . 3.200 3.200 3.300 3.186 3.389 0.189 12 0 "[ . 1 . 2]" 3
107 1 2 LYS O 1 58 LYS N . 3.000 3.000 3.163 3.082 3.231 0.231 1 0 "[ . 1 . 2]" 3
108 1 2 LYS C 1 58 LYS N . 4.200 4.200 4.238 4.175 4.324 0.124 3 0 "[ . 1 . 2]" 3
109 1 22 TYR O 1 60 ASN QD . . 1.900 2.071 2.044 2.097 0.197 16 0 "[ . 1 . 2]" 3
110 1 22 TYR C 1 60 ASN QD . 3.200 3.200 3.060 2.973 3.177 0.227 14 0 "[ . 1 . 2]" 3
111 1 22 TYR O 1 60 ASN ND2 . 3.000 3.000 3.060 2.994 3.100 0.100 16 0 "[ . 1 . 2]" 3
112 1 22 TYR C 1 60 ASN ND2 . 4.200 4.200 4.018 3.959 4.084 0.241 14 0 "[ . 1 . 2]" 3
113 1 4 LYS O 1 60 ASN QD . . 1.900 2.473 2.431 2.502 0.602 10 20 [*********+*****-****] 3
114 1 4 LYS C 1 60 ASN QD . 3.200 3.200 3.619 3.550 3.675 0.475 10 0 "[ . 1 . 2]" 3
115 1 4 LYS O 1 60 ASN ND2 . 3.000 3.000 3.361 3.275 3.420 0.420 5 0 "[ . 1 . 2]" 3
116 1 4 LYS C 1 60 ASN ND2 . 4.200 4.200 4.500 4.455 4.537 0.337 14 0 "[ . 1 . 2]" 3
stop_
save_
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