NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
395075 |
1rl5   |
5989 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1rl5
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 460
_Distance_constraint_stats_list.Viol_count 965
_Distance_constraint_stats_list.Viol_total 1417.652
_Distance_constraint_stats_list.Viol_max 0.971
_Distance_constraint_stats_list.Viol_rms 0.0403
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0077
_Distance_constraint_stats_list.Viol_average_violations_only 0.0735
_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 0.014 0.007 5 0 "[ . 1 . 2]"
1 2 LYS 0.014 0.007 5 0 "[ . 1 . 2]"
1 3 CYS 0.163 0.033 9 0 "[ . 1 . 2]"
1 4 ASN 5.107 0.409 12 0 "[ . 1 . 2]"
1 5 LYS 3.339 0.166 10 0 "[ . 1 . 2]"
1 6 LEU 2.368 0.187 12 0 "[ . 1 . 2]"
1 7 VAL 2.189 0.187 12 0 "[ . 1 . 2]"
1 8 PRO 7.553 0.195 6 0 "[ . 1 . 2]"
1 9 ILE 4.775 0.195 6 0 "[ . 1 . 2]"
1 10 ALA 0.373 0.058 6 0 "[ . 1 . 2]"
1 11 TYR 2.064 0.170 18 0 "[ . 1 . 2]"
1 12 LYS 2.067 0.170 18 0 "[ . 1 . 2]"
1 13 THR 0.003 0.003 12 0 "[ . 1 . 2]"
1 14 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 PRO 0.234 0.070 19 0 "[ . 1 . 2]"
1 16 GLU 1.223 0.118 2 0 "[ . 1 . 2]"
1 17 GLY 0.502 0.118 2 0 "[ . 1 . 2]"
1 18 LYS 1.728 0.137 8 0 "[ . 1 . 2]"
1 19 ASN 0.854 0.078 19 0 "[ . 1 . 2]"
1 20 LEU 8.166 0.195 5 0 "[ . 1 . 2]"
1 21 CYS 1.800 0.140 18 0 "[ . 1 . 2]"
1 22 TYR 3.222 0.284 11 0 "[ . 1 . 2]"
1 23 LYS 2.250 0.284 11 0 "[ . 1 . 2]"
1 24 MET 1.389 0.186 11 0 "[ . 1 . 2]"
1 25 PHE 13.437 0.971 20 13 "[****.-* 1* ***** +]"
1 26 MET 0.859 0.093 3 0 "[ . 1 . 2]"
1 27 MET 1.972 0.170 19 0 "[ . 1 . 2]"
1 28 SER 1.901 0.170 19 0 "[ . 1 . 2]"
1 29 ASP 3.155 0.207 8 0 "[ . 1 . 2]"
1 30 LEU 0.063 0.040 14 0 "[ . 1 . 2]"
1 31 THR 2.732 0.207 8 0 "[ . 1 . 2]"
1 32 ILE 0.044 0.023 17 0 "[ . 1 . 2]"
1 33 PRO 13.972 0.971 20 13 "[****.-* 1* ***** +]"
1 34 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 LYS 2.101 0.186 11 0 "[ . 1 . 2]"
1 36 ARG 1.272 0.093 8 0 "[ . 1 . 2]"
1 37 GLY 1.584 0.184 8 0 "[ . 1 . 2]"
1 38 CYS 0.354 0.079 14 0 "[ . 1 . 2]"
1 39 ILE 2.263 0.245 10 0 "[ . 1 . 2]"
1 40 ASP 4.930 0.158 16 0 "[ . 1 . 2]"
1 41 VAL 2.930 0.158 16 0 "[ . 1 . 2]"
1 42 CYS 0.238 0.120 5 0 "[ . 1 . 2]"
1 43 PRO 1.398 0.308 20 0 "[ . 1 . 2]"
1 44 LYS 1.218 0.174 9 0 "[ . 1 . 2]"
1 45 ASN 1.355 0.174 9 0 "[ . 1 . 2]"
1 46 SER 1.130 0.109 13 0 "[ . 1 . 2]"
1 47 LEU 0.769 0.052 17 0 "[ . 1 . 2]"
1 48 LEU 0.598 0.031 7 0 "[ . 1 . 2]"
1 49 VAL 1.123 0.109 13 0 "[ . 1 . 2]"
1 50 LYS 0.496 0.079 20 0 "[ . 1 . 2]"
1 51 TYR 1.097 0.308 20 0 "[ . 1 . 2]"
1 52 VAL 0.559 0.096 8 0 "[ . 1 . 2]"
1 53 CYS 1.292 0.126 19 0 "[ . 1 . 2]"
1 54 CYS 0.277 0.056 8 0 "[ . 1 . 2]"
1 55 ASN 3.297 0.139 17 0 "[ . 1 . 2]"
1 56 THR 1.246 0.094 4 0 "[ . 1 . 2]"
1 57 ASP 0.362 0.073 15 0 "[ . 1 . 2]"
1 58 ARG 1.221 0.111 17 0 "[ . 1 . 2]"
1 59 CYS 3.637 0.164 15 0 "[ . 1 . 2]"
1 60 ASN 0.567 0.074 15 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 1 LEU HA 1 2 LYS H . . 2.500 2.242 2.176 2.507 0.007 5 0 "[ . 1 . 2]" 1
2 1 1 LEU QB 1 2 LYS H . . 6.380 3.608 3.073 4.038 . 0 0 "[ . 1 . 2]" 1
3 1 2 LYS H 1 2 LYS QB . . 3.550 2.538 2.417 2.680 . 0 0 "[ . 1 . 2]" 1
4 1 3 CYS HA 1 3 CYS HB3 . . 3.020 2.633 2.299 2.660 . 0 0 "[ . 1 . 2]" 1
5 1 2 LYS HA 1 3 CYS H . . 2.560 2.280 2.272 2.290 . 0 0 "[ . 1 . 2]" 1
6 1 2 LYS QB 1 3 CYS H . . 4.430 2.927 2.885 2.970 . 0 0 "[ . 1 . 2]" 1
7 1 3 CYS H 1 3 CYS HB2 . . 3.100 2.648 2.616 3.029 . 0 0 "[ . 1 . 2]" 1
8 1 3 CYS H 1 3 CYS HB3 . . 4.150 3.680 3.658 3.891 . 0 0 "[ . 1 . 2]" 1
9 1 4 ASN HB2 1 4 ASN HD21 . . 3.100 2.750 2.101 3.509 0.409 12 0 "[ . 1 . 2]" 1
10 1 3 CYS HA 1 4 ASN H . . 2.710 2.541 2.453 2.632 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS HB2 1 4 ASN H . . 5.500 3.790 3.248 3.981 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS HB3 1 4 ASN H . . 3.400 2.428 2.216 2.658 . 0 0 "[ . 1 . 2]" 1
13 1 4 ASN H 1 4 ASN HB2 . . 2.980 2.759 2.715 2.789 . 0 0 "[ . 1 . 2]" 1
14 1 4 ASN H 1 4 ASN HB3 . . 4.090 3.548 3.524 3.574 . 0 0 "[ . 1 . 2]" 1
15 1 5 LYS HA 1 5 LYS HB3 . . 2.990 2.500 2.440 2.537 . 0 0 "[ . 1 . 2]" 1
16 1 4 ASN HA 1 5 LYS H . . 2.530 2.504 2.397 2.615 0.085 11 0 "[ . 1 . 2]" 1
17 1 4 ASN HB2 1 5 LYS H . . 5.500 3.355 3.090 3.650 . 0 0 "[ . 1 . 2]" 1
18 1 5 LYS H 1 5 LYS HB2 . . 2.800 2.426 2.374 2.521 . 0 0 "[ . 1 . 2]" 1
19 1 5 LYS H 1 5 LYS QD . . 5.720 4.307 3.743 4.623 . 0 0 "[ . 1 . 2]" 1
20 1 5 LYS QE 1 6 LEU HA . . 6.380 5.053 4.676 5.911 . 0 0 "[ . 1 . 2]" 1
21 1 5 LYS HA 1 6 LEU H . . 2.920 2.849 2.786 2.960 0.040 6 0 "[ . 1 . 2]" 1
22 1 5 LYS HB2 1 6 LEU H . . 3.220 3.012 2.669 3.190 . 0 0 "[ . 1 . 2]" 1
23 1 5 LYS HB3 1 6 LEU H . . 2.800 1.904 1.825 1.974 . 0 0 "[ . 1 . 2]" 1
24 1 5 LYS QD 1 6 LEU H . . 5.420 3.811 3.387 4.234 . 0 0 "[ . 1 . 2]" 1
25 1 6 LEU H 1 6 LEU HB2 . . 2.830 2.041 2.036 2.052 . 0 0 "[ . 1 . 2]" 1
26 1 6 LEU H 1 6 LEU HB3 . . 3.100 2.979 2.952 2.996 . 0 0 "[ . 1 . 2]" 1
27 1 5 LYS HB2 1 7 VAL H . . 3.250 3.108 2.922 3.282 0.032 5 0 "[ . 1 . 2]" 1
28 1 6 LEU HB2 1 7 VAL H . . 3.520 3.593 3.520 3.707 0.187 12 0 "[ . 1 . 2]" 1
29 1 6 LEU HB3 1 7 VAL H . . 3.070 2.771 2.600 3.023 . 0 0 "[ . 1 . 2]" 1
30 1 6 LEU H 1 7 VAL H . . 3.250 2.932 2.877 2.978 . 0 0 "[ . 1 . 2]" 1
31 1 7 VAL H 1 7 VAL HB . . 2.830 2.650 2.188 2.931 0.101 13 0 "[ . 1 . 2]" 1
32 1 4 ASN HB2 1 8 PRO HA . . 3.210 3.227 3.112 3.274 0.064 12 0 "[ . 1 . 2]" 1
33 1 4 ASN HB3 1 8 PRO HA . . 2.930 2.121 1.978 2.278 . 0 0 "[ . 1 . 2]" 1
34 1 5 LYS H 1 8 PRO HA . . 3.670 3.800 3.734 3.836 0.166 10 0 "[ . 1 . 2]" 1
35 1 4 ASN HB3 1 8 PRO HB3 . . 4.000 3.726 3.518 3.905 . 0 0 "[ . 1 . 2]" 1
36 1 8 PRO HA 1 8 PRO HB3 . . 2.830 2.344 2.339 2.347 . 0 0 "[ . 1 . 2]" 1
37 1 7 VAL MG1 1 8 PRO HD2 . . 9.650 2.427 1.824 3.008 . 0 0 "[ . 1 . 2]" 1
38 1 7 VAL MG2 1 8 PRO HD2 . . 9.650 4.101 3.212 4.714 . 0 0 "[ . 1 . 2]" 1
39 1 7 VAL MG1 1 8 PRO HD3 . . 9.650 2.992 2.137 3.693 . 0 0 "[ . 1 . 2]" 1
40 1 7 VAL MG2 1 8 PRO HD3 . . 9.650 3.720 2.832 4.166 . 0 0 "[ . 1 . 2]" 1
41 1 7 VAL HA 1 8 PRO QD . . 3.320 1.759 1.730 1.778 . 0 0 "[ . 1 . 2]" 1
42 1 7 VAL HB 1 8 PRO QD . . 6.390 3.958 3.483 4.325 . 0 0 "[ . 1 . 2]" 1
43 1 7 VAL QG 1 8 PRO QD . . 7.370 2.256 1.746 2.682 . 0 0 "[ . 1 . 2]" 1
44 1 7 VAL QG 1 9 ILE H . . 6.200 2.452 1.827 2.990 . 0 0 "[ . 1 . 2]" 1
45 1 8 PRO HA 1 9 ILE H . . 3.220 3.265 3.221 3.282 0.062 7 0 "[ . 1 . 2]" 1
46 1 8 PRO HB3 1 9 ILE H . . 4.540 4.715 4.704 4.735 0.195 6 0 "[ . 1 . 2]" 1
47 1 8 PRO HA 1 10 ALA H . . 3.490 3.340 3.315 3.388 . 0 0 "[ . 1 . 2]" 1
48 1 9 ILE HA 1 10 ALA H . . 3.340 3.358 3.335 3.398 0.058 6 0 "[ . 1 . 2]" 1
49 1 9 ILE H 1 10 ALA H . . 2.830 2.252 2.199 2.285 . 0 0 "[ . 1 . 2]" 1
50 1 4 ASN HA 1 11 TYR HA . . 2.680 2.095 1.985 2.345 . 0 0 "[ . 1 . 2]" 1
51 1 5 LYS H 1 11 TYR HA . . 2.950 2.536 2.456 2.657 . 0 0 "[ . 1 . 2]" 1
52 1 5 LYS QG 1 11 TYR HA . . 5.070 2.420 1.969 2.905 . 0 0 "[ . 1 . 2]" 1
53 1 10 ALA MB 1 11 TYR HA . . 6.530 4.079 4.012 4.157 . 0 0 "[ . 1 . 2]" 1
54 1 11 TYR HA 1 11 TYR HB2 . . 2.800 2.506 2.500 2.509 . 0 0 "[ . 1 . 2]" 1
55 1 4 ASN HA 1 11 TYR HB3 . . 2.770 2.075 1.980 2.223 . 0 0 "[ . 1 . 2]" 1
56 1 11 TYR HA 1 11 TYR HB3 . . 2.860 2.542 2.539 2.547 . 0 0 "[ . 1 . 2]" 1
57 1 10 ALA HA 1 11 TYR H . . 2.500 2.220 2.186 2.255 . 0 0 "[ . 1 . 2]" 1
58 1 11 TYR H 1 11 TYR HB2 . . 4.150 3.688 3.656 3.734 . 0 0 "[ . 1 . 2]" 1
59 1 11 TYR H 1 11 TYR HB3 . . 3.340 2.966 2.892 3.048 . 0 0 "[ . 1 . 2]" 1
60 1 2 LYS HB2 1 11 TYR QD . . 7.640 3.693 3.133 4.399 . 0 0 "[ . 1 . 2]" 1
61 1 2 LYS HB3 1 11 TYR QD . . 7.640 2.602 2.123 3.123 . 0 0 "[ . 1 . 2]" 1
62 1 2 LYS QB 1 11 TYR QD . . 6.860 2.548 2.098 3.061 . 0 0 "[ . 1 . 2]" 1
63 1 2 LYS QG 1 11 TYR QD . . 8.520 4.032 3.528 4.604 . 0 0 "[ . 1 . 2]" 1
64 1 10 ALA HA 1 11 TYR QD . . 7.640 3.354 2.888 3.681 . 0 0 "[ . 1 . 2]" 1
65 1 2 LYS HB2 1 11 TYR QE . . 6.730 4.109 3.481 5.113 . 0 0 "[ . 1 . 2]" 1
66 1 2 LYS HB3 1 11 TYR QE . . 6.730 3.852 3.334 4.513 . 0 0 "[ . 1 . 2]" 1
67 1 2 LYS QB 1 11 TYR QE . . 6.320 3.520 3.034 4.231 . 0 0 "[ . 1 . 2]" 1
68 1 2 LYS QG 1 11 TYR QE . . 8.510 4.427 3.755 5.014 . 0 0 "[ . 1 . 2]" 1
69 1 3 CYS H 1 12 LYS H . . 4.480 3.469 3.220 3.645 . 0 0 "[ . 1 . 2]" 1
70 1 11 TYR HA 1 12 LYS H . . 2.770 2.373 2.324 2.436 . 0 0 "[ . 1 . 2]" 1
71 1 11 TYR HB2 1 12 LYS H . . 2.980 2.807 2.651 2.933 . 0 0 "[ . 1 . 2]" 1
72 1 11 TYR HB3 1 12 LYS H . . 3.940 4.043 3.963 4.110 0.170 18 0 "[ . 1 . 2]" 1
73 1 11 TYR QD 1 12 LYS H . . 7.640 3.528 3.179 3.753 . 0 0 "[ . 1 . 2]" 1
74 1 12 LYS H 1 12 LYS HB2 . . 3.490 2.718 2.628 2.804 . 0 0 "[ . 1 . 2]" 1
75 1 2 LYS HA 1 13 THR HA . . 2.550 2.158 1.998 2.361 . 0 0 "[ . 1 . 2]" 1
76 1 2 LYS QB 1 13 THR HA . . 4.920 3.054 2.645 3.408 . 0 0 "[ . 1 . 2]" 1
77 1 12 LYS HB2 1 13 THR H . . 3.490 3.241 2.767 3.493 0.003 12 0 "[ . 1 . 2]" 1
78 1 12 LYS HB3 1 13 THR H . . 2.590 2.001 1.874 2.175 . 0 0 "[ . 1 . 2]" 1
79 1 1 LEU QB 1 14 CYS HB3 . . 6.380 4.755 4.394 5.424 . 0 0 "[ . 1 . 2]" 1
80 1 14 CYS HA 1 14 CYS HB3 . . 2.800 2.492 2.434 2.511 . 0 0 "[ . 1 . 2]" 1
81 1 1 LEU QB 1 14 CYS H . . 6.380 4.246 3.713 4.683 . 0 0 "[ . 1 . 2]" 1
82 1 2 LYS HA 1 14 CYS H . . 3.340 2.756 2.449 3.067 . 0 0 "[ . 1 . 2]" 1
83 1 13 THR HA 1 14 CYS H . . 2.530 2.267 2.222 2.315 . 0 0 "[ . 1 . 2]" 1
84 1 13 THR HB 1 14 CYS H . . 4.690 3.787 3.113 4.362 . 0 0 "[ . 1 . 2]" 1
85 1 14 CYS H 1 14 CYS HB2 . . 3.010 2.430 2.384 2.552 . 0 0 "[ . 1 . 2]" 1
86 1 14 CYS H 1 14 CYS HB3 . . 3.850 3.562 3.553 3.582 . 0 0 "[ . 1 . 2]" 1
87 1 15 PRO HA 1 15 PRO HB3 . . 2.900 2.297 2.296 2.298 . 0 0 "[ . 1 . 2]" 1
88 1 14 CYS HA 1 15 PRO HD2 . . 2.710 1.741 1.718 1.857 . 0 0 "[ . 1 . 2]" 1
89 1 14 CYS HA 1 15 PRO HD3 . . 2.710 2.607 2.498 2.647 . 0 0 "[ . 1 . 2]" 1
90 1 14 CYS HA 1 15 PRO QD . . 2.440 1.716 1.697 1.809 . 0 0 "[ . 1 . 2]" 1
91 1 14 CYS HA 1 15 PRO QG . . 6.390 3.700 3.678 3.793 . 0 0 "[ . 1 . 2]" 1
92 1 15 PRO HA 1 16 GLU H . . 2.500 2.486 2.420 2.570 0.070 19 0 "[ . 1 . 2]" 1
93 1 15 PRO HB2 1 16 GLU H . . 3.700 2.710 2.514 2.866 . 0 0 "[ . 1 . 2]" 1
94 1 16 GLU H 1 16 GLU HB2 . . 2.740 2.419 2.310 2.563 . 0 0 "[ . 1 . 2]" 1
95 1 16 GLU H 1 16 GLU HB3 . . 3.730 3.542 3.522 3.553 . 0 0 "[ . 1 . 2]" 1
96 1 16 GLU H 1 16 GLU QG . . 2.770 2.271 1.909 2.635 . 0 0 "[ . 1 . 2]" 1
97 1 16 GLU HA 1 17 GLY H . . 2.500 2.270 2.209 2.315 . 0 0 "[ . 1 . 2]" 1
98 1 16 GLU HB2 1 17 GLY H . . 4.150 4.173 4.123 4.268 0.118 2 0 "[ . 1 . 2]" 1
99 1 16 GLU HB3 1 17 GLY H . . 3.700 3.118 2.969 3.448 . 0 0 "[ . 1 . 2]" 1
100 1 16 GLU QG 1 17 GLY H . . 5.500 4.325 3.793 4.673 . 0 0 "[ . 1 . 2]" 1
101 1 16 GLU HA 1 18 LYS H . . 3.400 3.391 3.162 3.503 0.103 13 0 "[ . 1 . 2]" 1
102 1 17 GLY H 1 18 LYS H . . 2.980 2.793 2.253 2.945 . 0 0 "[ . 1 . 2]" 1
103 1 19 ASN HA 1 19 ASN HB2 . . 2.800 2.437 2.414 2.461 . 0 0 "[ . 1 . 2]" 1
104 1 19 ASN HB3 1 19 ASN HD21 . . 3.280 2.365 2.101 3.284 0.004 7 0 "[ . 1 . 2]" 1
105 1 18 LYS HA 1 19 ASN H . . 2.500 2.335 2.176 2.481 . 0 0 "[ . 1 . 2]" 1
106 1 19 ASN H 1 19 ASN HB2 . . 4.060 3.254 2.887 3.445 . 0 0 "[ . 1 . 2]" 1
107 1 19 ASN H 1 19 ASN HB3 . . 2.770 2.608 2.392 2.751 . 0 0 "[ . 1 . 2]" 1
108 1 20 LEU HA 1 20 LEU HB2 . . 2.830 3.004 2.980 3.021 0.191 9 0 "[ . 1 . 2]" 1
109 1 20 LEU HA 1 20 LEU HB3 . . 2.830 2.513 2.328 2.656 . 0 0 "[ . 1 . 2]" 1
110 1 19 ASN HA 1 20 LEU H . . 3.550 3.547 3.263 3.628 0.078 19 0 "[ . 1 . 2]" 1
111 1 19 ASN HB3 1 20 LEU H . . 5.500 2.856 2.528 3.703 . 0 0 "[ . 1 . 2]" 1
112 1 19 ASN H 1 20 LEU H . . 3.100 1.881 1.768 2.324 . 0 0 "[ . 1 . 2]" 1
113 1 20 LEU H 1 20 LEU HG . . 3.100 2.924 2.435 3.126 0.026 16 0 "[ . 1 . 2]" 1
114 1 21 CYS HA 1 21 CYS HB3 . . 2.620 2.612 2.313 2.656 0.036 9 0 "[ . 1 . 2]" 1
115 1 20 LEU HA 1 21 CYS H . . 2.500 2.464 2.345 2.616 0.116 8 0 "[ . 1 . 2]" 1
116 1 20 LEU HB3 1 21 CYS H . . 2.920 2.550 2.321 2.836 . 0 0 "[ . 1 . 2]" 1
117 1 20 LEU H 1 21 CYS H . . 5.500 4.567 4.498 4.631 . 0 0 "[ . 1 . 2]" 1
118 1 21 CYS HB3 1 22 TYR H . . 2.950 2.981 2.931 3.090 0.140 18 0 "[ . 1 . 2]" 1
119 1 22 TYR QE 1 23 LYS HA . . 6.730 4.263 3.479 4.844 . 0 0 "[ . 1 . 2]" 1
120 1 22 TYR HA 1 23 LYS QB . . 5.500 4.348 3.862 4.478 . 0 0 "[ . 1 . 2]" 1
121 1 22 TYR H 1 23 LYS QB . . 4.900 4.841 4.570 5.184 0.284 11 0 "[ . 1 . 2]" 1
122 1 23 LYS HA 1 23 LYS QB . . 2.710 2.191 2.141 2.547 . 0 0 "[ . 1 . 2]" 1
123 1 22 TYR HA 1 23 LYS H . . 2.500 2.325 2.230 2.408 . 0 0 "[ . 1 . 2]" 1
124 1 22 TYR QE 1 23 LYS H . . 7.210 5.204 3.654 5.795 . 0 0 "[ . 1 . 2]" 1
125 1 23 LYS H 1 23 LYS QB . . 3.250 3.163 2.573 3.337 0.087 5 0 "[ . 1 . 2]" 1
126 1 22 TYR QE 1 24 MET HA . . 7.630 5.352 3.527 6.079 . 0 0 "[ . 1 . 2]" 1
127 1 22 TYR QE 1 24 MET HG2 . . 7.630 3.897 2.983 5.318 . 0 0 "[ . 1 . 2]" 1
128 1 24 MET HA 1 24 MET HG2 . . 4.140 2.744 2.393 3.544 . 0 0 "[ . 1 . 2]" 1
129 1 22 TYR QE 1 24 MET HG3 . . 5.470 2.774 2.010 5.610 0.140 5 0 "[ . 1 . 2]" 1
130 1 24 MET HA 1 24 MET HG3 . . 3.550 2.958 2.246 3.562 0.012 13 0 "[ . 1 . 2]" 1
131 1 22 TYR QE 1 24 MET H . . 6.880 3.944 2.524 4.910 . 0 0 "[ . 1 . 2]" 1
132 1 23 LYS HA 1 24 MET H . . 2.560 2.203 2.176 2.440 . 0 0 "[ . 1 . 2]" 1
133 1 24 MET H 1 24 MET HB2 . . 3.130 2.496 2.231 2.739 . 0 0 "[ . 1 . 2]" 1
134 1 24 MET H 1 24 MET HG2 . . 5.500 3.752 3.104 4.546 . 0 0 "[ . 1 . 2]" 1
135 1 25 PHE HA 1 25 PHE HB3 . . 3.050 2.523 2.448 2.668 . 0 0 "[ . 1 . 2]" 1
136 1 24 MET HA 1 25 PHE H . . 2.500 2.276 2.219 2.392 . 0 0 "[ . 1 . 2]" 1
137 1 24 MET HB2 1 25 PHE H . . 5.500 4.091 3.646 4.415 . 0 0 "[ . 1 . 2]" 1
138 1 24 MET HB3 1 25 PHE H . . 3.250 3.145 2.795 3.434 0.184 19 0 "[ . 1 . 2]" 1
139 1 24 MET HG2 1 25 PHE H . . 5.500 4.480 4.120 5.001 . 0 0 "[ . 1 . 2]" 1
140 1 25 PHE H 1 25 PHE HB2 . . 3.010 2.614 2.268 2.828 . 0 0 "[ . 1 . 2]" 1
141 1 25 PHE H 1 25 PHE HB3 . . 4.000 3.716 3.517 3.828 . 0 0 "[ . 1 . 2]" 1
142 1 23 LYS QB 1 25 PHE HZ . . 5.500 2.738 2.061 4.361 . 0 0 "[ . 1 . 2]" 1
143 1 24 MET HA 1 25 PHE QD . . 7.560 3.318 2.425 4.323 . 0 0 "[ . 1 . 2]" 1
144 1 24 MET HB2 1 25 PHE QD . . 7.620 5.088 4.605 5.798 . 0 0 "[ . 1 . 2]" 1
145 1 23 LYS QB 1 25 PHE QE . . 6.360 2.513 1.946 3.278 . 0 0 "[ . 1 . 2]" 1
146 1 26 MET HA 1 26 MET HG2 . . 3.300 2.524 2.320 2.777 . 0 0 "[ . 1 . 2]" 1
147 1 26 MET HB2 1 26 MET HG2 . . 3.040 3.041 3.026 3.049 0.009 13 0 "[ . 1 . 2]" 1
148 1 26 MET HB3 1 26 MET HG2 . . 2.650 2.531 2.366 2.677 0.027 6 0 "[ . 1 . 2]" 1
149 1 25 PHE HA 1 26 MET H . . 2.590 2.311 2.219 2.459 . 0 0 "[ . 1 . 2]" 1
150 1 25 PHE HB2 1 26 MET H . . 5.500 3.941 3.501 4.339 . 0 0 "[ . 1 . 2]" 1
151 1 25 PHE HB3 1 26 MET H . . 3.280 3.022 2.635 3.357 0.077 1 0 "[ . 1 . 2]" 1
152 1 25 PHE QD 1 26 MET H . . 7.620 4.242 3.822 4.744 . 0 0 "[ . 1 . 2]" 1
153 1 26 MET H 1 26 MET HB2 . . 2.980 2.370 2.323 2.459 . 0 0 "[ . 1 . 2]" 1
154 1 26 MET H 1 26 MET HG2 . . 3.670 3.416 2.972 3.752 0.082 4 0 "[ . 1 . 2]" 1
155 1 26 MET H 1 26 MET HG3 . . 5.500 2.334 2.058 2.597 . 0 0 "[ . 1 . 2]" 1
156 1 26 MET HA 1 27 MET H . . 2.500 2.428 2.355 2.493 . 0 0 "[ . 1 . 2]" 1
157 1 26 MET HB3 1 27 MET H . . 3.610 2.646 2.484 2.841 . 0 0 "[ . 1 . 2]" 1
158 1 27 MET H 1 27 MET HB2 . . 2.680 2.140 2.135 2.147 . 0 0 "[ . 1 . 2]" 1
159 1 27 MET H 1 27 MET HB3 . . 3.430 3.440 3.437 3.443 0.013 16 0 "[ . 1 . 2]" 1
160 1 27 MET H 1 27 MET HG2 . . 3.430 2.799 2.715 2.911 . 0 0 "[ . 1 . 2]" 1
161 1 27 MET H 1 27 MET HG3 . . 5.050 3.503 3.299 3.702 . 0 0 "[ . 1 . 2]" 1
162 1 28 SER HA 1 28 SER HB2 . . 2.400 2.395 2.363 2.437 0.037 11 0 "[ . 1 . 2]" 1
163 1 28 SER HA 1 28 SER HB3 . . 3.050 3.036 3.024 3.047 . 0 0 "[ . 1 . 2]" 1
164 1 26 MET HA 1 28 SER H . . 4.780 4.265 4.098 4.391 . 0 0 "[ . 1 . 2]" 1
165 1 26 MET HB3 1 28 SER H . . 3.070 2.675 2.572 2.799 . 0 0 "[ . 1 . 2]" 1
166 1 27 MET HB2 1 28 SER H . . 3.760 2.892 2.819 2.977 . 0 0 "[ . 1 . 2]" 1
167 1 27 MET HB3 1 28 SER H . . 3.400 3.489 3.423 3.570 0.170 19 0 "[ . 1 . 2]" 1
168 1 27 MET H 1 28 SER H . . 3.250 2.651 2.638 2.669 . 0 0 "[ . 1 . 2]" 1
169 1 28 SER H 1 28 SER HB2 . . 2.980 2.696 2.599 2.792 . 0 0 "[ . 1 . 2]" 1
170 1 28 SER H 1 28 SER HB3 . . 3.700 2.290 2.224 2.372 . 0 0 "[ . 1 . 2]" 1
171 1 29 ASP HA 1 29 ASP HB2 . . 3.020 2.649 2.636 2.661 . 0 0 "[ . 1 . 2]" 1
172 1 26 MET HB2 1 29 ASP H . . 3.460 3.404 2.945 3.553 0.093 3 0 "[ . 1 . 2]" 1
173 1 26 MET HB3 1 29 ASP H . . 4.480 4.094 3.341 4.500 0.020 10 0 "[ . 1 . 2]" 1
174 1 26 MET H 1 29 ASP H . . 5.500 5.328 5.058 5.517 0.017 2 0 "[ . 1 . 2]" 1
175 1 28 SER H 1 29 ASP H . . 3.550 3.371 2.996 3.488 . 0 0 "[ . 1 . 2]" 1
176 1 29 ASP H 1 29 ASP HB2 . . 2.950 2.246 2.225 2.256 . 0 0 "[ . 1 . 2]" 1
177 1 29 ASP H 1 29 ASP HB3 . . 3.640 2.730 2.711 2.755 . 0 0 "[ . 1 . 2]" 1
178 1 25 PHE HB3 1 30 LEU HA . . 3.310 2.565 2.155 3.162 . 0 0 "[ . 1 . 2]" 1
179 1 29 ASP HA 1 30 LEU H . . 2.500 2.431 2.360 2.540 0.040 14 0 "[ . 1 . 2]" 1
180 1 29 ASP HB2 1 30 LEU H . . 5.110 4.727 4.716 4.732 . 0 0 "[ . 1 . 2]" 1
181 1 29 ASP H 1 30 LEU H . . 4.360 3.998 3.816 4.123 . 0 0 "[ . 1 . 2]" 1
182 1 30 LEU H 1 30 LEU HB2 . . 2.680 2.436 2.230 2.643 . 0 0 "[ . 1 . 2]" 1
183 1 30 LEU H 1 30 LEU MD1 . . 4.400 2.787 2.059 3.468 . 0 0 "[ . 1 . 2]" 1
184 1 25 PHE HB2 1 30 LEU MD2 . . 4.130 3.034 2.170 3.854 . 0 0 "[ . 1 . 2]" 1
185 1 25 PHE HB3 1 30 LEU MD2 . . 4.280 3.126 2.018 4.075 . 0 0 "[ . 1 . 2]" 1
186 1 25 PHE QD 1 30 LEU MD2 . . 7.660 4.180 3.338 4.845 . 0 0 "[ . 1 . 2]" 1
187 1 25 PHE QE 1 30 LEU MD2 . . 8.650 5.865 5.198 6.487 . 0 0 "[ . 1 . 2]" 1
188 1 27 MET HA 1 30 LEU MD2 . . 4.490 2.035 1.890 2.329 . 0 0 "[ . 1 . 2]" 1
189 1 29 ASP H 1 30 LEU MD2 . . 6.530 5.656 5.449 5.805 . 0 0 "[ . 1 . 2]" 1
190 1 30 LEU H 1 30 LEU MD2 . . 5.480 3.892 3.813 3.971 . 0 0 "[ . 1 . 2]" 1
191 1 25 PHE QE 1 31 THR HA . . 7.350 5.441 4.084 6.555 . 0 0 "[ . 1 . 2]" 1
192 1 29 ASP HA 1 31 THR H . . 2.920 3.057 2.958 3.127 0.207 8 0 "[ . 1 . 2]" 1
193 1 25 PHE QE 1 32 ILE HA . . 6.720 5.276 3.024 6.743 0.023 17 0 "[ . 1 . 2]" 1
194 1 32 ILE HA 1 32 ILE MG . . 3.550 2.573 2.062 2.760 . 0 0 "[ . 1 . 2]" 1
195 1 31 THR H 1 32 ILE H . . 2.650 2.437 2.289 2.650 . 0 0 "[ . 1 . 2]" 1
196 1 32 ILE H 1 32 ILE HB . . 3.010 2.621 2.249 3.031 0.021 7 0 "[ . 1 . 2]" 1
197 1 31 THR HA 1 32 ILE QG . . 6.380 4.660 3.971 5.248 . 0 0 "[ . 1 . 2]" 1
198 1 25 PHE HA 1 33 PRO HA . . 2.800 2.775 2.509 2.964 0.164 20 0 "[ . 1 . 2]" 1
199 1 25 PHE QD 1 33 PRO HA . . 5.250 2.347 1.902 2.761 . 0 0 "[ . 1 . 2]" 1
200 1 25 PHE QE 1 33 PRO HA . . 6.930 3.496 2.986 4.184 . 0 0 "[ . 1 . 2]" 1
201 1 26 MET H 1 33 PRO HA . . 5.170 4.098 3.783 4.495 . 0 0 "[ . 1 . 2]" 1
202 1 25 PHE QD 1 33 PRO HB2 . . 6.330 4.568 3.956 5.064 . 0 0 "[ . 1 . 2]" 1
203 1 25 PHE QE 1 33 PRO HB2 . . 7.620 4.166 3.545 4.832 . 0 0 "[ . 1 . 2]" 1
204 1 25 PHE HZ 1 33 PRO HB3 . . 5.500 4.047 2.537 4.957 . 0 0 "[ . 1 . 2]" 1
205 1 25 PHE QD 1 33 PRO HB3 . . 7.170 3.338 2.439 4.160 . 0 0 "[ . 1 . 2]" 1
206 1 25 PHE QE 1 33 PRO HB3 . . 6.780 2.776 1.965 3.794 . 0 0 "[ . 1 . 2]" 1
207 1 25 PHE HZ 1 33 PRO QG . . 3.100 3.625 2.479 4.071 0.971 20 13 "[****.-* 1* ***** +]" 1
208 1 25 PHE QE 1 33 PRO QG . . 5.910 2.425 1.884 3.516 . 0 0 "[ . 1 . 2]" 1
209 1 25 PHE QE 1 33 PRO QD . . 7.520 3.472 1.974 4.719 . 0 0 "[ . 1 . 2]" 1
210 1 32 ILE HA 1 33 PRO QD . . 3.570 1.873 1.709 1.966 . 0 0 "[ . 1 . 2]" 1
211 1 6 LEU QD 1 34 VAL HA . . 6.300 4.211 3.610 5.191 . 0 0 "[ . 1 . 2]" 1
212 1 25 PHE HA 1 34 VAL H . . 3.110 2.730 2.472 3.041 . 0 0 "[ . 1 . 2]" 1
213 1 33 PRO HA 1 34 VAL H . . 2.500 2.358 2.234 2.487 . 0 0 "[ . 1 . 2]" 1
214 1 6 LEU MD1 1 35 LYS HA . . 5.010 3.438 2.088 4.494 . 0 0 "[ . 1 . 2]" 1
215 1 6 LEU MD2 1 35 LYS HA . . 5.010 3.925 2.270 4.989 . 0 0 "[ . 1 . 2]" 1
216 1 6 LEU QD 1 35 LYS HA . . 4.430 2.782 2.082 4.005 . 0 0 "[ . 1 . 2]" 1
217 1 22 TYR QE 1 35 LYS HB3 . . 6.580 3.155 2.240 6.025 . 0 0 "[ . 1 . 2]" 1
218 1 6 LEU QD 1 35 LYS H . . 7.620 4.585 3.885 5.462 . 0 0 "[ . 1 . 2]" 1
219 1 24 MET HB2 1 35 LYS H . . 3.760 2.801 2.410 3.371 . 0 0 "[ . 1 . 2]" 1
220 1 24 MET H 1 35 LYS H . . 3.250 2.976 2.495 3.436 0.186 11 0 "[ . 1 . 2]" 1
221 1 33 PRO HA 1 35 LYS H . . 4.000 4.070 3.896 4.185 0.185 5 0 "[ . 1 . 2]" 1
222 1 33 PRO HB2 1 35 LYS H . . 4.540 4.153 3.140 4.639 0.099 16 0 "[ . 1 . 2]" 1
223 1 34 VAL H 1 35 LYS H . . 2.530 1.907 1.795 2.112 . 0 0 "[ . 1 . 2]" 1
224 1 35 LYS H 1 35 LYS HB2 . . 3.760 2.909 2.815 2.996 . 0 0 "[ . 1 . 2]" 1
225 1 22 TYR QE 1 35 LYS QD . . 8.510 4.333 3.276 7.142 . 0 0 "[ . 1 . 2]" 1
226 1 6 LEU QD 1 35 LYS QE . . 8.970 4.415 3.012 6.186 . 0 0 "[ . 1 . 2]" 1
227 1 23 LYS HA 1 36 ARG HA . . 2.710 2.454 2.009 2.701 . 0 0 "[ . 1 . 2]" 1
228 1 24 MET H 1 36 ARG HA . . 3.830 3.559 2.865 3.905 0.075 3 0 "[ . 1 . 2]" 1
229 1 5 LYS HA 1 36 ARG HB2 . . 4.850 4.319 3.733 4.785 . 0 0 "[ . 1 . 2]" 1
230 1 6 LEU HA 1 36 ARG HB2 . . 3.340 2.362 1.989 3.320 . 0 0 "[ . 1 . 2]" 1
231 1 6 LEU H 1 36 ARG HB2 . . 5.500 4.167 3.433 4.931 . 0 0 "[ . 1 . 2]" 1
232 1 6 LEU QD 1 36 ARG HB2 . . 8.100 3.413 2.606 4.515 . 0 0 "[ . 1 . 2]" 1
233 1 6 LEU HA 1 36 ARG HB3 . . 5.500 3.764 3.325 4.933 . 0 0 "[ . 1 . 2]" 1
234 1 5 LYS QE 1 36 ARG H . . 5.510 5.523 5.455 5.551 0.041 18 0 "[ . 1 . 2]" 1
235 1 6 LEU HA 1 36 ARG H . . 3.700 3.741 3.713 3.793 0.093 8 0 "[ . 1 . 2]" 1
236 1 6 LEU QD 1 36 ARG H . . 7.320 2.888 2.080 4.176 . 0 0 "[ . 1 . 2]" 1
237 1 35 LYS HA 1 36 ARG H . . 2.500 2.261 2.207 2.350 . 0 0 "[ . 1 . 2]" 1
238 1 35 LYS HB3 1 36 ARG H . . 3.580 3.094 2.817 3.303 . 0 0 "[ . 1 . 2]" 1
239 1 35 LYS H 1 36 ARG H . . 5.500 4.349 4.277 4.412 . 0 0 "[ . 1 . 2]" 1
240 1 35 LYS QE 1 36 ARG H . . 6.380 5.708 4.511 6.415 0.035 19 0 "[ . 1 . 2]" 1
241 1 36 ARG H 1 36 ARG HB2 . . 3.790 2.811 2.700 3.167 . 0 0 "[ . 1 . 2]" 1
242 1 6 LEU HA 1 36 ARG QD . . 5.510 3.912 2.798 5.498 . 0 0 "[ . 1 . 2]" 1
243 1 6 LEU QD 1 36 ARG QD . . 8.970 4.561 3.572 6.264 . 0 0 "[ . 1 . 2]" 1
244 1 6 LEU HA 1 36 ARG QG . . 5.120 3.839 2.651 5.102 . 0 0 "[ . 1 . 2]" 1
245 1 35 LYS H 1 36 ARG QG . . 4.640 3.761 3.305 4.076 . 0 0 "[ . 1 . 2]" 1
246 1 36 ARG H 1 36 ARG QG . . 4.430 3.454 2.583 3.771 . 0 0 "[ . 1 . 2]" 1
247 1 22 TYR QE 1 37 GLY HA2 . . 7.630 3.980 3.497 7.661 0.031 8 0 "[ . 1 . 2]" 1
248 1 22 TYR QE 1 37 GLY HA3 . . 6.850 2.443 1.984 6.333 . 0 0 "[ . 1 . 2]" 1
249 1 22 TYR H 1 37 GLY H . . 3.250 3.325 3.204 3.434 0.184 8 0 "[ . 1 . 2]" 1
250 1 23 LYS HA 1 37 GLY H . . 4.210 3.510 2.841 3.776 . 0 0 "[ . 1 . 2]" 1
251 1 36 ARG HA 1 37 GLY H . . 2.650 2.237 2.225 2.289 . 0 0 "[ . 1 . 2]" 1
252 1 36 ARG HB3 1 37 GLY H . . 3.940 3.635 3.164 3.864 . 0 0 "[ . 1 . 2]" 1
253 1 21 CYS HA 1 38 CYS HA . . 2.890 1.930 1.867 1.997 . 0 0 "[ . 1 . 2]" 1
254 1 22 TYR H 1 38 CYS HA . . 4.090 2.479 1.921 2.796 . 0 0 "[ . 1 . 2]" 1
255 1 22 TYR QE 1 38 CYS HA . . 7.510 4.184 3.696 6.918 . 0 0 "[ . 1 . 2]" 1
256 1 38 CYS HA 1 38 CYS HB3 . . 2.710 2.409 2.369 2.475 . 0 0 "[ . 1 . 2]" 1
257 1 22 TYR QE 1 38 CYS H . . 6.730 2.737 2.022 6.720 . 0 0 "[ . 1 . 2]" 1
258 1 37 GLY HA2 1 38 CYS H . . 3.370 2.963 2.690 3.172 . 0 0 "[ . 1 . 2]" 1
259 1 37 GLY HA3 1 38 CYS H . . 2.710 2.343 2.226 2.552 . 0 0 "[ . 1 . 2]" 1
260 1 38 CYS H 1 38 CYS HB2 . . 2.920 2.727 2.539 2.849 . 0 0 "[ . 1 . 2]" 1
261 1 38 CYS H 1 38 CYS HB3 . . 3.790 3.786 3.692 3.869 0.079 14 0 "[ . 1 . 2]" 1
262 1 22 TYR QE 1 39 ILE HA . . 6.220 4.985 4.009 6.235 0.015 8 0 "[ . 1 . 2]" 1
263 1 22 TYR QE 1 39 ILE HB . . 4.810 3.889 2.360 4.806 . 0 0 "[ . 1 . 2]" 1
264 1 39 ILE HA 1 39 ILE HB . . 2.740 2.573 2.517 2.680 . 0 0 "[ . 1 . 2]" 1
265 1 20 LEU HB2 1 39 ILE H . . 4.660 3.901 3.456 4.320 . 0 0 "[ . 1 . 2]" 1
266 1 20 LEU H 1 39 ILE H . . 3.430 3.520 3.417 3.625 0.195 5 0 "[ . 1 . 2]" 1
267 1 21 CYS HA 1 39 ILE H . . 4.390 3.169 3.011 3.381 . 0 0 "[ . 1 . 2]" 1
268 1 22 TYR QE 1 39 ILE H . . 7.630 5.248 4.374 7.082 . 0 0 "[ . 1 . 2]" 1
269 1 38 CYS HA 1 39 ILE H . . 2.680 2.473 2.402 2.530 . 0 0 "[ . 1 . 2]" 1
270 1 38 CYS HB2 1 39 ILE H . . 5.500 3.566 3.464 3.678 . 0 0 "[ . 1 . 2]" 1
271 1 38 CYS HB3 1 39 ILE H . . 3.580 2.569 2.421 2.744 . 0 0 "[ . 1 . 2]" 1
272 1 39 ILE H 1 39 ILE HB . . 3.910 3.179 3.063 3.282 . 0 0 "[ . 1 . 2]" 1
273 1 22 TYR QE 1 39 ILE MD . . 7.520 3.736 3.118 4.440 . 0 0 "[ . 1 . 2]" 1
274 1 22 TYR QE 1 39 ILE QG . . 8.510 5.115 3.474 5.943 . 0 0 "[ . 1 . 2]" 1
275 1 39 ILE HA 1 39 ILE QG . . 3.450 2.095 1.965 2.181 . 0 0 "[ . 1 . 2]" 1
276 1 20 LEU H 1 39 ILE MG . . 6.530 4.080 3.773 4.371 . 0 0 "[ . 1 . 2]" 1
277 1 21 CYS HA 1 39 ILE MG . . 6.530 4.177 3.718 4.652 . 0 0 "[ . 1 . 2]" 1
278 1 22 TYR QE 1 39 ILE MG . . 6.740 4.816 3.643 5.691 . 0 0 "[ . 1 . 2]" 1
279 1 38 CYS HA 1 39 ILE MG . . 6.530 3.994 3.752 4.334 . 0 0 "[ . 1 . 2]" 1
280 1 39 ILE H 1 39 ILE MG . . 4.580 2.591 2.440 2.918 . 0 0 "[ . 1 . 2]" 1
281 1 18 LYS HA 1 40 ASP HA . . 2.400 2.445 2.065 2.537 0.137 8 0 "[ . 1 . 2]" 1
282 1 39 ILE MG 1 40 ASP HA . . 6.530 3.844 3.621 4.126 . 0 0 "[ . 1 . 2]" 1
283 1 39 ILE MD 1 40 ASP H . . 6.530 3.604 2.102 3.763 . 0 0 "[ . 1 . 2]" 1
284 1 39 ILE MG 1 40 ASP H . . 6.410 2.886 2.503 3.155 . 0 0 "[ . 1 . 2]" 1
285 1 40 ASP H 1 40 ASP HA . . 2.830 2.883 2.843 2.898 0.068 6 0 "[ . 1 . 2]" 1
286 1 18 LYS HA 1 40 ASP QB . . 5.260 2.757 2.392 3.250 . 0 0 "[ . 1 . 2]" 1
287 1 19 ASN H 1 40 ASP QB . . 6.380 4.274 3.983 4.728 . 0 0 "[ . 1 . 2]" 1
288 1 39 ILE HA 1 41 VAL H . . 5.500 4.512 4.267 4.790 . 0 0 "[ . 1 . 2]" 1
289 1 39 ILE MD 1 41 VAL H . . 6.530 3.948 1.840 4.328 . 0 0 "[ . 1 . 2]" 1
290 1 39 ILE QG 1 41 VAL H . . 3.800 2.462 2.088 3.900 0.100 8 0 "[ . 1 . 2]" 1
291 1 39 ILE MG 1 41 VAL H . . 5.330 2.750 2.418 3.198 . 0 0 "[ . 1 . 2]" 1
292 1 40 ASP HA 1 41 VAL H . . 3.490 3.621 3.570 3.648 0.158 16 0 "[ . 1 . 2]" 1
293 1 40 ASP H 1 41 VAL H . . 2.710 2.212 2.037 2.403 . 0 0 "[ . 1 . 2]" 1
294 1 41 VAL H 1 41 VAL HB . . 3.100 2.694 2.252 2.986 . 0 0 "[ . 1 . 2]" 1
295 1 40 ASP HA 1 41 VAL MG2 . . 6.530 4.363 4.017 4.775 . 0 0 "[ . 1 . 2]" 1
296 1 41 VAL H 1 41 VAL MG2 . . 4.550 2.703 2.047 3.429 . 0 0 "[ . 1 . 2]" 1
297 1 39 ILE MD 1 42 CYS HA . . 5.380 4.693 3.601 5.326 . 0 0 "[ . 1 . 2]" 1
298 1 39 ILE MG 1 42 CYS HA . . 4.480 2.850 2.394 3.088 . 0 0 "[ . 1 . 2]" 1
299 1 41 VAL MG1 1 42 CYS HA . . 6.530 4.236 3.670 4.863 . 0 0 "[ . 1 . 2]" 1
300 1 42 CYS HA 1 42 CYS HB2 . . 2.930 2.611 2.339 2.678 . 0 0 "[ . 1 . 2]" 1
301 1 41 VAL MG1 1 42 CYS HB3 . . 4.700 4.066 3.497 4.820 0.120 5 0 "[ . 1 . 2]" 1
302 1 41 VAL HB 1 42 CYS H . . 4.300 3.894 3.163 4.338 0.038 8 0 "[ . 1 . 2]" 1
303 1 41 VAL H 1 42 CYS H . . 5.500 4.454 4.237 4.541 . 0 0 "[ . 1 . 2]" 1
304 1 41 VAL MG1 1 42 CYS H . . 3.800 2.345 1.959 2.999 . 0 0 "[ . 1 . 2]" 1
305 1 42 CYS H 1 42 CYS HB2 . . 2.680 2.284 2.136 2.714 0.034 19 0 "[ . 1 . 2]" 1
306 1 42 CYS H 1 42 CYS HB3 . . 2.920 2.752 2.266 2.899 . 0 0 "[ . 1 . 2]" 1
307 1 39 ILE MD 1 43 PRO QD . . 4.730 3.291 2.424 4.160 . 0 0 "[ . 1 . 2]" 1
308 1 42 CYS HA 1 43 PRO QD . . 2.400 1.746 1.698 1.784 . 0 0 "[ . 1 . 2]" 1
309 1 39 ILE HB 1 43 PRO QD . . 4.540 4.219 3.778 4.785 0.245 10 0 "[ . 1 . 2]" 1
310 1 42 CYS HB2 1 43 PRO QD . . 5.500 4.051 3.836 4.147 . 0 0 "[ . 1 . 2]" 1
311 1 39 ILE MD 1 43 PRO HG3 . . 5.030 2.314 1.945 2.981 . 0 0 "[ . 1 . 2]" 1
312 1 43 PRO HA 1 44 LYS H . . 2.530 2.380 2.286 2.563 0.033 9 0 "[ . 1 . 2]" 1
313 1 43 PRO HB3 1 44 LYS H . . 3.820 2.985 2.671 3.192 . 0 0 "[ . 1 . 2]" 1
314 1 44 LYS H 1 44 LYS HB2 . . 3.010 2.465 2.278 2.604 . 0 0 "[ . 1 . 2]" 1
315 1 45 ASN HA 1 45 ASN HB3 . . 2.960 2.472 2.391 2.650 . 0 0 "[ . 1 . 2]" 1
316 1 45 ASN HB2 1 45 ASN HD21 . . 3.190 2.201 2.102 2.469 . 0 0 "[ . 1 . 2]" 1
317 1 44 LYS HA 1 45 ASN H . . 2.500 2.305 2.207 2.674 0.174 9 0 "[ . 1 . 2]" 1
318 1 44 LYS HB2 1 45 ASN H . . 4.060 3.994 3.286 4.163 0.103 20 0 "[ . 1 . 2]" 1
319 1 44 LYS HB3 1 45 ASN H . . 3.430 2.984 2.100 3.291 . 0 0 "[ . 1 . 2]" 1
320 1 44 LYS H 1 45 ASN H . . 5.500 4.607 4.543 4.635 . 0 0 "[ . 1 . 2]" 1
321 1 44 LYS QG 1 45 ASN H . . 6.380 4.236 3.592 4.619 . 0 0 "[ . 1 . 2]" 1
322 1 45 ASN H 1 45 ASN HB2 . . 2.920 2.649 2.253 3.003 0.083 18 0 "[ . 1 . 2]" 1
323 1 45 ASN H 1 45 ASN HB3 . . 3.850 3.621 3.517 3.946 0.096 18 0 "[ . 1 . 2]" 1
324 1 45 ASN H 1 45 ASN HD21 . . 5.500 2.798 1.924 4.330 . 0 0 "[ . 1 . 2]" 1
325 1 46 SER HA 1 46 SER HB2 . . 2.710 2.509 2.477 2.529 . 0 0 "[ . 1 . 2]" 1
326 1 46 SER HA 1 46 SER HB3 . . 2.620 2.431 2.414 2.460 . 0 0 "[ . 1 . 2]" 1
327 1 45 ASN HA 1 46 SER H . . 2.770 2.423 2.271 2.566 . 0 0 "[ . 1 . 2]" 1
328 1 45 ASN HB2 1 46 SER H . . 5.500 3.703 3.324 4.349 . 0 0 "[ . 1 . 2]" 1
329 1 45 ASN HB3 1 46 SER H . . 3.340 2.829 2.472 3.347 0.007 4 0 "[ . 1 . 2]" 1
330 1 46 SER HA 1 47 LEU HA . . 5.500 4.344 4.332 4.350 . 0 0 "[ . 1 . 2]" 1
331 1 47 LEU HA 1 47 LEU HB3 . . 2.960 2.511 2.489 2.533 . 0 0 "[ . 1 . 2]" 1
332 1 46 SER HA 1 47 LEU H . . 2.890 2.630 2.566 2.699 . 0 0 "[ . 1 . 2]" 1
333 1 46 SER HB2 1 47 LEU H . . 2.650 2.215 2.102 2.343 . 0 0 "[ . 1 . 2]" 1
334 1 46 SER HB3 1 47 LEU H . . 3.760 3.657 3.586 3.745 . 0 0 "[ . 1 . 2]" 1
335 1 47 LEU H 1 47 LEU HB3 . . 3.520 3.555 3.534 3.572 0.052 17 0 "[ . 1 . 2]" 1
336 1 47 LEU H 1 47 LEU HG . . 2.650 2.636 2.553 2.664 0.014 20 0 "[ . 1 . 2]" 1
337 1 27 MET HB2 1 48 LEU HA . . 3.730 3.526 3.340 3.707 . 0 0 "[ . 1 . 2]" 1
338 1 48 LEU HA 1 48 LEU HB2 . . 2.990 3.020 3.018 3.021 0.031 7 0 "[ . 1 . 2]" 1
339 1 48 LEU HA 1 48 LEU HB3 . . 2.800 2.420 2.405 2.429 . 0 0 "[ . 1 . 2]" 1
340 1 47 LEU H 1 48 LEU H . . 5.500 2.585 2.504 2.660 . 0 0 "[ . 1 . 2]" 1
341 1 48 LEU H 1 48 LEU HB2 . . 2.740 2.594 2.512 2.690 . 0 0 "[ . 1 . 2]" 1
342 1 46 SER HB3 1 49 VAL H . . 5.500 4.161 3.932 4.293 . 0 0 "[ . 1 . 2]" 1
343 1 46 SER H 1 49 VAL H . . 3.400 3.451 3.316 3.509 0.109 13 0 "[ . 1 . 2]" 1
344 1 48 LEU HB2 1 49 VAL H . . 3.610 2.512 2.399 2.674 . 0 0 "[ . 1 . 2]" 1
345 1 48 LEU H 1 49 VAL H . . 2.680 2.118 1.905 2.242 . 0 0 "[ . 1 . 2]" 1
346 1 25 PHE HB2 1 50 LYS HB2 . . 4.660 4.576 4.208 4.674 0.014 20 0 "[ . 1 . 2]" 1
347 1 25 PHE QD 1 50 LYS HB2 . . 7.620 5.514 5.081 6.220 . 0 0 "[ . 1 . 2]" 1
348 1 25 PHE HB2 1 50 LYS HB3 . . 3.100 3.085 2.775 3.179 0.079 20 0 "[ . 1 . 2]" 1
349 1 25 PHE HB3 1 50 LYS HB3 . . 4.870 4.678 4.222 4.876 0.006 15 0 "[ . 1 . 2]" 1
350 1 25 PHE QD 1 50 LYS HB3 . . 5.910 3.915 3.375 4.847 . 0 0 "[ . 1 . 2]" 1
351 1 25 PHE HB2 1 50 LYS H . . 3.910 3.488 3.264 3.692 . 0 0 "[ . 1 . 2]" 1
352 1 25 PHE HB3 1 50 LYS H . . 5.500 4.706 4.365 4.946 . 0 0 "[ . 1 . 2]" 1
353 1 25 PHE H 1 50 LYS H . . 3.100 2.786 2.514 3.059 . 0 0 "[ . 1 . 2]" 1
354 1 25 PHE QD 1 50 LYS H . . 7.620 4.676 3.821 5.415 . 0 0 "[ . 1 . 2]" 1
355 1 49 VAL HA 1 50 LYS H . . 2.500 2.336 2.208 2.484 . 0 0 "[ . 1 . 2]" 1
356 1 50 LYS H 1 50 LYS HB2 . . 3.880 2.878 2.652 3.085 . 0 0 "[ . 1 . 2]" 1
357 1 50 LYS H 1 50 LYS HB3 . . 2.650 2.614 2.481 2.681 0.031 18 0 "[ . 1 . 2]" 1
358 1 24 MET HA 1 51 TYR HA . . 3.400 2.251 2.031 2.520 . 0 0 "[ . 1 . 2]" 1
359 1 25 PHE H 1 51 TYR HA . . 3.940 3.632 3.220 3.848 . 0 0 "[ . 1 . 2]" 1
360 1 25 PHE QD 1 51 TYR HA . . 7.620 4.313 3.478 5.619 . 0 0 "[ . 1 . 2]" 1
361 1 43 PRO QD 1 51 TYR QB . . 2.950 2.919 2.537 3.258 0.308 20 0 "[ . 1 . 2]" 1
362 1 50 LYS HB2 1 51 TYR H . . 5.500 4.198 4.041 4.333 . 0 0 "[ . 1 . 2]" 1
363 1 50 LYS H 1 51 TYR H . . 5.500 4.496 4.424 4.555 . 0 0 "[ . 1 . 2]" 1
364 1 50 LYS QG 1 51 TYR H . . 6.380 2.226 1.900 2.497 . 0 0 "[ . 1 . 2]" 1
365 1 51 TYR H 1 51 TYR QB . . 2.860 2.372 2.229 2.600 . 0 0 "[ . 1 . 2]" 1
366 1 24 MET HA 1 51 TYR QD . . 7.640 3.860 1.996 4.440 . 0 0 "[ . 1 . 2]" 1
367 1 24 MET HG2 1 51 TYR QD . . 7.640 2.442 1.980 3.148 . 0 0 "[ . 1 . 2]" 1
368 1 24 MET HG3 1 51 TYR QD . . 7.640 3.298 2.618 4.102 . 0 0 "[ . 1 . 2]" 1
369 1 43 PRO HB2 1 51 TYR QD . . 7.640 2.522 2.037 3.256 . 0 0 "[ . 1 . 2]" 1
370 1 43 PRO HB3 1 51 TYR QD . . 7.460 3.849 3.239 4.452 . 0 0 "[ . 1 . 2]" 1
371 1 43 PRO QD 1 51 TYR QD . . 7.310 3.608 1.973 4.514 . 0 0 "[ . 1 . 2]" 1
372 1 43 PRO HG2 1 51 TYR QD . . 7.640 3.178 2.207 4.656 . 0 0 "[ . 1 . 2]" 1
373 1 45 ASN HA 1 51 TYR QD . . 6.310 2.141 1.970 2.869 . 0 0 "[ . 1 . 2]" 1
374 1 24 MET HB2 1 51 TYR QE . . 7.630 4.860 3.479 5.627 . 0 0 "[ . 1 . 2]" 1
375 1 24 MET HG2 1 51 TYR QE . . 7.630 3.249 2.153 4.218 . 0 0 "[ . 1 . 2]" 1
376 1 24 MET HG3 1 51 TYR QE . . 7.210 4.227 3.581 4.817 . 0 0 "[ . 1 . 2]" 1
377 1 43 PRO HB2 1 51 TYR QE . . 7.510 3.533 2.465 4.454 . 0 0 "[ . 1 . 2]" 1
378 1 43 PRO HB3 1 51 TYR QE . . 7.630 4.094 3.364 5.059 . 0 0 "[ . 1 . 2]" 1
379 1 43 PRO QD 1 51 TYR QE . . 7.630 5.371 3.787 6.254 . 0 0 "[ . 1 . 2]" 1
380 1 43 PRO HG2 1 51 TYR QE . . 7.360 4.395 2.322 5.907 . 0 0 "[ . 1 . 2]" 1
381 1 45 ASN HA 1 51 TYR QE . . 7.630 2.912 2.044 3.592 . 0 0 "[ . 1 . 2]" 1
382 1 23 LYS H 1 52 VAL HB . . 4.720 3.583 2.900 3.990 . 0 0 "[ . 1 . 2]" 1
383 1 25 PHE QE 1 52 VAL HB . . 6.570 2.930 1.975 5.201 . 0 0 "[ . 1 . 2]" 1
384 1 23 LYS H 1 52 VAL H . . 2.620 2.555 2.399 2.707 0.087 17 0 "[ . 1 . 2]" 1
385 1 24 MET HA 1 52 VAL H . . 3.490 3.364 2.925 3.586 0.096 8 0 "[ . 1 . 2]" 1
386 1 51 TYR HA 1 52 VAL H . . 2.500 2.232 2.188 2.293 . 0 0 "[ . 1 . 2]" 1
387 1 51 TYR QB 1 52 VAL H . . 3.400 3.183 2.937 3.438 0.038 20 0 "[ . 1 . 2]" 1
388 1 52 VAL H 1 52 VAL HB . . 2.950 2.650 2.277 2.956 0.006 9 0 "[ . 1 . 2]" 1
389 1 23 LYS H 1 52 VAL MG1 . . 6.530 4.159 3.145 4.961 . 0 0 "[ . 1 . 2]" 1
390 1 25 PHE QE 1 52 VAL MG1 . . 8.650 3.692 2.695 5.249 . 0 0 "[ . 1 . 2]" 1
391 1 23 LYS H 1 52 VAL MG2 . . 6.530 4.489 3.612 5.138 . 0 0 "[ . 1 . 2]" 1
392 1 25 PHE HZ 1 52 VAL MG2 . . 6.140 4.324 3.179 5.791 . 0 0 "[ . 1 . 2]" 1
393 1 25 PHE QD 1 52 VAL MG2 . . 7.150 3.117 1.916 4.594 . 0 0 "[ . 1 . 2]" 1
394 1 25 PHE QE 1 52 VAL MG2 . . 6.520 2.837 1.832 4.823 . 0 0 "[ . 1 . 2]" 1
395 1 52 VAL H 1 52 VAL MG2 . . 4.760 2.839 1.915 3.414 . 0 0 "[ . 1 . 2]" 1
396 1 22 TYR HA 1 53 CYS HA . . 2.590 2.121 1.965 2.470 . 0 0 "[ . 1 . 2]" 1
397 1 23 LYS H 1 53 CYS HA . . 3.550 3.605 3.535 3.676 0.126 19 0 "[ . 1 . 2]" 1
398 1 20 LEU HB3 1 53 CYS HB3 . . 3.730 3.562 3.233 3.785 0.055 5 0 "[ . 1 . 2]" 1
399 1 22 TYR HA 1 53 CYS HB3 . . 5.500 4.109 3.763 4.527 . 0 0 "[ . 1 . 2]" 1
400 1 53 CYS HA 1 53 CYS HB3 . . 2.830 2.412 2.365 2.443 . 0 0 "[ . 1 . 2]" 1
401 1 52 VAL HA 1 53 CYS H . . 2.500 2.256 2.181 2.566 0.066 11 0 "[ . 1 . 2]" 1
402 1 52 VAL HB 1 53 CYS H . . 5.500 4.124 3.131 4.550 . 0 0 "[ . 1 . 2]" 1
403 1 52 VAL H 1 53 CYS H . . 5.500 4.347 4.133 4.546 . 0 0 "[ . 1 . 2]" 1
404 1 52 VAL MG1 1 53 CYS H . . 4.700 2.579 1.897 3.064 . 0 0 "[ . 1 . 2]" 1
405 1 52 VAL MG2 1 53 CYS H . . 6.530 3.977 3.457 4.448 . 0 0 "[ . 1 . 2]" 1
406 1 53 CYS H 1 53 CYS HB2 . . 3.040 2.653 2.522 2.884 . 0 0 "[ . 1 . 2]" 1
407 1 54 CYS HA 1 54 CYS HB2 . . 2.800 2.546 2.478 2.572 . 0 0 "[ . 1 . 2]" 1
408 1 54 CYS HA 1 54 CYS HB3 . . 2.800 2.317 2.299 2.370 . 0 0 "[ . 1 . 2]" 1
409 1 20 LEU HB3 1 54 CYS H . . 5.380 3.560 3.296 3.978 . 0 0 "[ . 1 . 2]" 1
410 1 21 CYS HB2 1 54 CYS H . . 4.690 3.412 2.923 3.841 . 0 0 "[ . 1 . 2]" 1
411 1 21 CYS H 1 54 CYS H . . 3.160 2.779 2.654 3.063 . 0 0 "[ . 1 . 2]" 1
412 1 22 TYR HA 1 54 CYS H . . 3.700 3.673 3.525 3.756 0.056 8 0 "[ . 1 . 2]" 1
413 1 53 CYS HA 1 54 CYS H . . 2.590 2.442 2.336 2.513 . 0 0 "[ . 1 . 2]" 1
414 1 53 CYS HB2 1 54 CYS H . . 4.330 3.636 3.451 3.888 . 0 0 "[ . 1 . 2]" 1
415 1 53 CYS HB3 1 54 CYS H . . 3.130 2.644 2.497 2.937 . 0 0 "[ . 1 . 2]" 1
416 1 54 CYS HA 1 54 CYS QB . . 2.580 2.149 2.146 2.156 . 0 0 "[ . 1 . 2]" 1
417 1 20 LEU HA 1 55 ASN HA . . 2.930 3.005 2.936 3.069 0.139 17 0 "[ . 1 . 2]" 1
418 1 20 LEU HB3 1 55 ASN HA . . 5.500 3.918 2.905 4.722 . 0 0 "[ . 1 . 2]" 1
419 1 21 CYS H 1 55 ASN HA . . 3.370 3.087 2.900 3.248 . 0 0 "[ . 1 . 2]" 1
420 1 55 ASN HA 1 55 ASN HB3 . . 2.590 2.426 2.315 2.718 0.128 20 0 "[ . 1 . 2]" 1
421 1 55 ASN HB2 1 55 ASN HD21 . . 3.490 2.857 2.447 3.565 0.075 13 0 "[ . 1 . 2]" 1
422 1 55 ASN HB3 1 55 ASN HD21 . . 3.640 3.238 2.409 3.568 . 0 0 "[ . 1 . 2]" 1
423 1 54 CYS HA 1 55 ASN H . . 2.500 2.355 2.232 2.541 0.041 17 0 "[ . 1 . 2]" 1
424 1 54 CYS QB 1 55 ASN H . . 4.400 2.819 2.343 3.254 . 0 0 "[ . 1 . 2]" 1
425 1 55 ASN H 1 55 ASN HB2 . . 4.120 3.597 3.475 3.805 . 0 0 "[ . 1 . 2]" 1
426 1 55 ASN H 1 55 ASN HB3 . . 3.400 3.110 2.362 3.476 0.076 19 0 "[ . 1 . 2]" 1
427 1 55 ASN HD22 1 56 THR H . . 3.940 3.991 3.944 4.034 0.094 4 0 "[ . 1 . 2]" 1
428 1 55 ASN H 1 56 THR H . . 2.980 2.163 1.855 2.463 . 0 0 "[ . 1 . 2]" 1
429 1 56 THR HA 1 57 ASP H . . 2.500 2.423 2.389 2.484 . 0 0 "[ . 1 . 2]" 1
430 1 56 THR HB 1 57 ASP H . . 2.650 2.628 2.492 2.723 0.073 15 0 "[ . 1 . 2]" 1
431 1 57 ASP H 1 57 ASP HB2 . . 2.830 2.611 2.190 2.832 0.002 14 0 "[ . 1 . 2]" 1
432 1 57 ASP H 1 57 ASP HB3 . . 3.700 3.530 3.476 3.570 . 0 0 "[ . 1 . 2]" 1
433 1 3 CYS HA 1 58 ARG HA . . 2.400 2.365 2.216 2.433 0.033 9 0 "[ . 1 . 2]" 1
434 1 4 ASN H 1 58 ARG HA . . 3.130 2.542 2.353 2.728 . 0 0 "[ . 1 . 2]" 1
435 1 58 ARG HA 1 58 ARG HB3 . . 2.800 2.581 2.536 2.623 . 0 0 "[ . 1 . 2]" 1
436 1 2 LYS H 1 58 ARG H . . 4.570 4.383 4.170 4.562 . 0 0 "[ . 1 . 2]" 1
437 1 2 LYS QB 1 58 ARG H . . 4.580 4.139 3.926 4.314 . 0 0 "[ . 1 . 2]" 1
438 1 3 CYS HA 1 58 ARG H . . 2.800 2.048 1.937 2.293 . 0 0 "[ . 1 . 2]" 1
439 1 57 ASP HA 1 58 ARG H . . 2.500 2.483 2.386 2.532 0.032 10 0 "[ . 1 . 2]" 1
440 1 57 ASP HB2 1 58 ARG H . . 5.500 3.513 3.171 3.952 . 0 0 "[ . 1 . 2]" 1
441 1 57 ASP HB3 1 58 ARG H . . 3.220 2.681 2.439 2.954 . 0 0 "[ . 1 . 2]" 1
442 1 57 ASP H 1 58 ARG H . . 5.500 4.623 4.592 4.640 . 0 0 "[ . 1 . 2]" 1
443 1 58 ARG H 1 58 ARG HA . . 2.560 2.193 2.189 2.198 . 0 0 "[ . 1 . 2]" 1
444 1 58 ARG H 1 58 ARG QG . . 4.910 2.453 2.329 2.798 . 0 0 "[ . 1 . 2]" 1
445 1 59 CYS HA 1 59 CYS HB2 . . 2.740 2.412 2.406 2.452 . 0 0 "[ . 1 . 2]" 1
446 1 59 CYS HA 1 59 CYS HB3 . . 2.680 2.434 2.393 2.441 . 0 0 "[ . 1 . 2]" 1
447 1 4 ASN H 1 59 CYS H . . 3.820 3.859 3.801 3.984 0.164 15 0 "[ . 1 . 2]" 1
448 1 58 ARG HA 1 59 CYS H . . 2.800 2.845 2.782 2.911 0.111 17 0 "[ . 1 . 2]" 1
449 1 58 ARG H 1 59 CYS H . . 3.220 3.001 2.965 3.055 . 0 0 "[ . 1 . 2]" 1
450 1 59 CYS H 1 59 CYS HA . . 2.920 2.874 2.863 2.878 . 0 0 "[ . 1 . 2]" 1
451 1 59 CYS H 1 59 CYS HB3 . . 2.590 2.685 2.668 2.733 0.143 15 0 "[ . 1 . 2]" 1
452 1 36 ARG QD 1 60 ASN HA . . 5.420 3.581 2.570 5.428 0.008 15 0 "[ . 1 . 2]" 1
453 1 22 TYR HA 1 60 ASN HB2 . . 5.500 5.367 4.715 5.567 0.067 11 0 "[ . 1 . 2]" 1
454 1 23 LYS QB 1 60 ASN HB2 . . 5.170 2.103 1.960 3.924 . 0 0 "[ . 1 . 2]" 1
455 1 60 ASN HA 1 60 ASN HB2 . . 2.830 2.445 2.398 2.516 . 0 0 "[ . 1 . 2]" 1
456 1 21 CYS HA 1 60 ASN HB3 . . 5.200 5.172 4.661 5.274 0.074 15 0 "[ . 1 . 2]" 1
457 1 22 TYR H 1 60 ASN HB3 . . 4.630 4.136 3.697 4.431 . 0 0 "[ . 1 . 2]" 1
458 1 60 ASN HA 1 60 ASN HB3 . . 2.740 2.545 2.470 2.599 . 0 0 "[ . 1 . 2]" 1
459 1 4 ASN H 1 60 ASN H . . 4.360 3.421 3.304 3.565 . 0 0 "[ . 1 . 2]" 1
460 1 60 ASN H 1 60 ASN HB3 . . 3.280 2.765 2.546 2.862 . 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 12
_Distance_constraint_stats_list.Viol_count 146
_Distance_constraint_stats_list.Viol_total 20.532
_Distance_constraint_stats_list.Viol_max 0.034
_Distance_constraint_stats_list.Viol_rms 0.0054
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0043
_Distance_constraint_stats_list.Viol_average_violations_only 0.0070
_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 0.428 0.034 15 0 "[ . 1 . 2]"
1 14 CYS 0.155 0.010 7 0 "[ . 1 . 2]"
1 21 CYS 0.428 0.034 15 0 "[ . 1 . 2]"
1 38 CYS 0.155 0.010 7 0 "[ . 1 . 2]"
1 42 CYS 0.192 0.016 9 0 "[ . 1 . 2]"
1 53 CYS 0.192 0.016 9 0 "[ . 1 . 2]"
1 54 CYS 0.253 0.017 15 0 "[ . 1 . 2]"
1 59 CYS 0.253 0.017 15 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 SG 1 21 CYS SG . . 2.100 1.993 1.967 2.026 0.033 15 0 "[ . 1 . 2]" 2
2 1 3 CYS SG 1 21 CYS CB . 2.600 3.100 3.110 3.091 3.122 0.022 8 0 "[ . 1 . 2]" 2
3 1 3 CYS CB 1 21 CYS SG . 2.600 3.100 2.864 2.786 3.134 0.034 15 0 "[ . 1 . 2]" 2
4 1 14 CYS SG 1 38 CYS SG . . 2.100 2.007 1.992 2.093 0.008 13 0 "[ . 1 . 2]" 2
5 1 14 CYS SG 1 38 CYS CB . 2.600 3.100 3.072 2.861 3.110 0.010 7 0 "[ . 1 . 2]" 2
6 1 14 CYS CB 1 38 CYS SG . 2.600 3.100 2.837 2.653 3.009 . 0 0 "[ . 1 . 2]" 2
7 1 42 CYS SG 1 53 CYS SG . . 2.100 1.997 1.984 2.030 0.016 9 0 "[ . 1 . 2]" 2
8 1 42 CYS SG 1 53 CYS CB . 2.600 3.100 3.072 2.910 3.108 0.008 9 0 "[ . 1 . 2]" 2
9 1 42 CYS CB 1 53 CYS SG . 2.600 3.100 2.983 2.600 3.112 0.012 9 0 "[ . 1 . 2]" 2
10 1 54 CYS SG 1 59 CYS SG . . 2.100 1.993 1.983 1.999 0.017 15 0 "[ . 1 . 2]" 2
11 1 54 CYS SG 1 59 CYS CB . 2.600 3.100 3.081 2.921 3.108 0.008 6 0 "[ . 1 . 2]" 2
12 1 54 CYS CB 1 59 CYS SG . 2.600 3.100 3.087 2.932 3.113 0.013 6 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 89
_Distance_constraint_stats_list.Viol_count 265
_Distance_constraint_stats_list.Viol_total 70.743
_Distance_constraint_stats_list.Viol_max 0.149
_Distance_constraint_stats_list.Viol_rms 0.0093
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0020
_Distance_constraint_stats_list.Viol_average_violations_only 0.0133
_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 0.067 0.008 18 0 "[ . 1 . 2]"
1 2 LYS 0.001 0.001 11 0 "[ . 1 . 2]"
1 3 CYS 0.045 0.011 8 0 "[ . 1 . 2]"
1 4 ASN 0.085 0.015 8 0 "[ . 1 . 2]"
1 5 LYS 0.078 0.014 17 0 "[ . 1 . 2]"
1 7 VAL 0.528 0.042 18 0 "[ . 1 . 2]"
1 10 ALA 0.607 0.042 18 0 "[ . 1 . 2]"
1 12 LYS 0.045 0.011 8 0 "[ . 1 . 2]"
1 14 CYS 0.067 0.008 18 0 "[ . 1 . 2]"
1 15 PRO 0.041 0.010 20 0 "[ . 1 . 2]"
1 18 LYS 0.041 0.010 20 0 "[ . 1 . 2]"
1 20 LEU 0.176 0.016 13 0 "[ . 1 . 2]"
1 21 CYS 0.129 0.016 8 0 "[ . 1 . 2]"
1 22 TYR 0.020 0.005 10 0 "[ . 1 . 2]"
1 23 LYS 0.065 0.017 19 0 "[ . 1 . 2]"
1 24 MET 0.246 0.029 20 0 "[ . 1 . 2]"
1 25 PHE 0.014 0.008 4 0 "[ . 1 . 2]"
1 26 MET 0.009 0.004 13 0 "[ . 1 . 2]"
1 27 MET 0.090 0.009 10 0 "[ . 1 . 2]"
1 29 ASP 0.293 0.067 19 0 "[ . 1 . 2]"
1 32 ILE 1.731 0.149 20 0 "[ . 1 . 2]"
1 34 VAL 0.042 0.010 5 0 "[ . 1 . 2]"
1 35 LYS 0.204 0.029 20 0 "[ . 1 . 2]"
1 37 GLY 0.020 0.005 10 0 "[ . 1 . 2]"
1 39 ILE 0.176 0.016 13 0 "[ . 1 . 2]"
1 45 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 SER 0.004 0.004 13 0 "[ . 1 . 2]"
1 48 LEU 0.090 0.009 10 0 "[ . 1 . 2]"
1 49 VAL 0.004 0.004 13 0 "[ . 1 . 2]"
1 50 LYS 0.014 0.008 4 0 "[ . 1 . 2]"
1 51 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 VAL 0.065 0.017 19 0 "[ . 1 . 2]"
1 54 CYS 0.129 0.016 8 0 "[ . 1 . 2]"
1 58 ARG 0.001 0.001 11 0 "[ . 1 . 2]"
1 60 ASN 0.085 0.015 8 0 "[ . 1 . 2]"
2 1 HOH 1.862 0.149 20 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 H 1 12 LYS O . . 2.200 2.159 1.920 2.211 0.011 8 0 "[ . 1 . 2]" 3
2 1 3 CYS H 1 12 LYS C . 2.600 3.500 3.334 3.141 3.420 . 0 0 "[ . 1 . 2]" 3
3 1 3 CYS N 1 12 LYS O . 2.600 3.300 2.979 2.840 3.081 . 0 0 "[ . 1 . 2]" 3
4 1 4 ASN H 1 60 ASN C . 2.600 3.500 3.190 3.051 3.424 . 0 0 "[ . 1 . 2]" 3
5 1 5 LYS H 1 10 ALA O . . 2.200 2.029 1.742 2.214 0.014 17 0 "[ . 1 . 2]" 3
6 1 5 LYS H 1 10 ALA C . 2.600 3.500 3.143 2.872 3.329 . 0 0 "[ . 1 . 2]" 3
7 1 5 LYS N 1 10 ALA O . 2.600 3.300 2.959 2.596 3.205 0.004 2 0 "[ . 1 . 2]" 3
8 1 7 VAL O 1 10 ALA H . . 2.200 2.226 2.212 2.242 0.042 18 0 "[ . 1 . 2]" 3
9 1 7 VAL C 1 10 ALA H . 2.600 3.500 3.245 3.222 3.285 . 0 0 "[ . 1 . 2]" 3
10 1 7 VAL O 1 10 ALA N . 2.600 3.300 3.175 3.150 3.209 . 0 0 "[ . 1 . 2]" 3
11 1 3 CYS O 1 12 LYS H . . 2.200 2.095 1.962 2.202 0.002 14 0 "[ . 1 . 2]" 3
12 1 3 CYS C 1 12 LYS H . 2.600 3.500 3.304 3.178 3.425 . 0 0 "[ . 1 . 2]" 3
13 1 3 CYS O 1 12 LYS N . 2.600 3.300 2.925 2.765 3.037 . 0 0 "[ . 1 . 2]" 3
14 1 1 LEU O 1 14 CYS H . . 2.200 2.201 2.159 2.208 0.008 18 0 "[ . 1 . 2]" 3
15 1 1 LEU C 1 14 CYS H . 2.600 3.500 3.369 3.303 3.416 . 0 0 "[ . 1 . 2]" 3
16 1 1 LEU O 1 14 CYS N . 2.600 3.300 3.192 3.146 3.205 . 0 0 "[ . 1 . 2]" 3
17 1 15 PRO O 1 18 LYS H . . 2.200 2.190 2.107 2.210 0.010 20 0 "[ . 1 . 2]" 3
18 1 15 PRO C 1 18 LYS H . 2.600 3.500 3.100 2.977 3.281 . 0 0 "[ . 1 . 2]" 3
19 1 15 PRO O 1 18 LYS N . 2.600 3.300 3.109 3.006 3.166 . 0 0 "[ . 1 . 2]" 3
20 1 20 LEU H 1 39 ILE O . . 2.200 2.205 2.135 2.216 0.016 13 0 "[ . 1 . 2]" 3
21 1 20 LEU H 1 39 ILE C . 2.600 3.500 3.415 3.345 3.435 . 0 0 "[ . 1 . 2]" 3
22 1 20 LEU N 1 39 ILE O . 2.600 3.300 3.007 2.897 3.071 . 0 0 "[ . 1 . 2]" 3
23 1 21 CYS H 1 54 CYS O . . 2.200 1.709 1.684 1.847 0.016 8 0 "[ . 1 . 2]" 3
24 1 21 CYS H 1 54 CYS C . 2.600 3.500 2.878 2.824 2.933 . 0 0 "[ . 1 . 2]" 3
25 1 21 CYS N 1 54 CYS O . 2.600 3.300 2.664 2.616 2.776 . 0 0 "[ . 1 . 2]" 3
26 1 22 TYR H 1 37 GLY O . . 2.200 1.916 1.697 2.197 0.003 15 0 "[ . 1 . 2]" 3
27 1 22 TYR H 1 37 GLY C . 2.600 3.500 2.906 2.600 3.091 . 0 0 "[ . 1 . 2]" 3
28 1 22 TYR N 1 37 GLY O . 2.600 3.300 2.897 2.653 3.155 . 0 0 "[ . 1 . 2]" 3
29 1 23 LYS H 1 52 VAL O . . 2.200 1.895 1.699 2.155 0.001 20 0 "[ . 1 . 2]" 3
30 1 23 LYS H 1 52 VAL C . 2.600 3.500 2.895 2.764 3.017 . 0 0 "[ . 1 . 2]" 3
31 1 23 LYS N 1 52 VAL O . 2.600 3.300 2.722 2.589 3.078 0.011 1 0 "[ . 1 . 2]" 3
32 1 24 MET H 1 35 LYS O . . 2.200 1.928 1.713 2.178 . 0 0 "[ . 1 . 2]" 3
33 1 24 MET H 1 35 LYS C . 2.600 3.500 2.877 2.737 3.010 . 0 0 "[ . 1 . 2]" 3
34 1 24 MET N 1 35 LYS O . 2.600 3.300 2.832 2.628 3.041 . 0 0 "[ . 1 . 2]" 3
35 1 25 PHE H 1 50 LYS O . . 2.200 1.819 1.692 1.950 0.008 4 0 "[ . 1 . 2]" 3
36 1 25 PHE H 1 50 LYS C . 2.600 3.500 2.953 2.759 3.111 . 0 0 "[ . 1 . 2]" 3
37 1 25 PHE N 1 50 LYS O . 2.600 3.300 2.762 2.648 2.915 . 0 0 "[ . 1 . 2]" 3
38 1 27 MET H 1 48 LEU O . . 2.200 2.204 2.200 2.209 0.009 10 0 "[ . 1 . 2]" 3
39 1 27 MET H 1 48 LEU C . 2.600 3.500 3.415 3.385 3.435 . 0 0 "[ . 1 . 2]" 3
40 1 27 MET N 1 48 LEU O . 2.600 3.300 2.936 2.806 3.039 . 0 0 "[ . 1 . 2]" 3
41 1 29 ASP O 1 32 ILE H . . 2.200 2.203 2.186 2.215 0.015 19 0 "[ . 1 . 2]" 3
42 1 29 ASP C 1 32 ILE H . 2.600 3.500 2.793 2.711 2.912 . 0 0 "[ . 1 . 2]" 3
43 1 29 ASP O 1 32 ILE N . 2.600 3.300 3.121 3.033 3.169 . 0 0 "[ . 1 . 2]" 3
44 1 24 MET O 1 34 VAL H . . 2.200 1.959 1.695 2.210 0.010 5 0 "[ . 1 . 2]" 3
45 1 24 MET C 1 34 VAL H . 2.600 3.500 3.113 2.800 3.412 . 0 0 "[ . 1 . 2]" 3
46 1 24 MET O 1 34 VAL N . 2.600 3.300 2.940 2.633 3.199 . 0 0 "[ . 1 . 2]" 3
47 1 24 MET O 1 35 LYS H . . 2.200 2.205 2.116 2.229 0.029 20 0 "[ . 1 . 2]" 3
48 1 24 MET C 1 35 LYS H . 2.600 3.500 3.166 3.039 3.354 . 0 0 "[ . 1 . 2]" 3
49 1 24 MET O 1 35 LYS N . 2.600 3.300 3.181 3.061 3.215 . 0 0 "[ . 1 . 2]" 3
50 1 22 TYR O 1 37 GLY H . . 2.200 2.123 1.723 2.205 0.005 10 0 "[ . 1 . 2]" 3
51 1 22 TYR C 1 37 GLY H . 2.600 3.500 3.282 2.924 3.415 . 0 0 "[ . 1 . 2]" 3
52 1 22 TYR O 1 37 GLY N . 2.600 3.300 3.101 2.660 3.198 . 0 0 "[ . 1 . 2]" 3
53 1 20 LEU O 1 39 ILE H . . 2.200 1.826 1.696 2.100 0.004 16 0 "[ . 1 . 2]" 3
54 1 20 LEU C 1 39 ILE H . 2.600 3.500 2.861 2.630 2.975 . 0 0 "[ . 1 . 2]" 3
55 1 20 LEU O 1 39 ILE N . 2.600 3.300 2.783 2.613 3.012 . 0 0 "[ . 1 . 2]" 3
56 1 46 SER H 1 49 VAL O . . 2.200 2.110 1.963 2.204 0.004 13 0 "[ . 1 . 2]" 3
57 1 46 SER H 1 49 VAL C . 2.600 3.500 3.315 3.148 3.418 . 0 0 "[ . 1 . 2]" 3
58 1 46 SER N 1 49 VAL O . 2.600 3.300 3.067 2.919 3.174 . 0 0 "[ . 1 . 2]" 3
59 1 25 PHE O 1 50 LYS H . . 2.200 1.783 1.698 1.995 0.002 6 0 "[ . 1 . 2]" 3
60 1 25 PHE C 1 50 LYS H . 2.600 3.500 2.941 2.823 3.121 . 0 0 "[ . 1 . 2]" 3
61 1 25 PHE O 1 50 LYS N . 2.600 3.300 2.726 2.598 2.931 0.002 10 0 "[ . 1 . 2]" 3
62 1 23 LYS O 1 52 VAL H . . 2.200 1.816 1.683 2.129 0.017 19 0 "[ . 1 . 2]" 3
63 1 23 LYS C 1 52 VAL H . 2.600 3.500 2.845 2.667 3.057 . 0 0 "[ . 1 . 2]" 3
64 1 23 LYS O 1 52 VAL N . 2.600 3.300 2.717 2.603 2.990 . 0 0 "[ . 1 . 2]" 3
65 1 21 CYS O 1 54 CYS H . . 2.200 1.824 1.702 2.010 . 0 0 "[ . 1 . 2]" 3
66 1 21 CYS C 1 54 CYS H . 2.600 3.500 2.907 2.770 3.163 . 0 0 "[ . 1 . 2]" 3
67 1 21 CYS O 1 54 CYS N . 2.600 3.300 2.659 2.590 2.805 0.010 1 0 "[ . 1 . 2]" 3
68 1 2 LYS O 1 58 ARG H . . 2.200 2.042 1.877 2.201 0.001 11 0 "[ . 1 . 2]" 3
69 1 2 LYS C 1 58 ARG H . 2.600 3.500 3.005 2.904 3.112 . 0 0 "[ . 1 . 2]" 3
70 1 2 LYS O 1 58 ARG N . 2.600 3.300 2.944 2.798 3.092 . 0 0 "[ . 1 . 2]" 3
71 1 45 ASN OD1 1 51 TYR H . . 2.300 2.100 1.803 2.297 . 0 0 "[ . 1 . 2]" 3
72 1 45 ASN CG 1 51 TYR H . 2.400 3.400 2.947 2.572 3.254 . 0 0 "[ . 1 . 2]" 3
73 1 45 ASN OD1 1 51 TYR N . 2.700 3.200 2.990 2.700 3.177 . 0 0 "[ . 1 . 2]" 3
74 1 4 ASN O 1 60 ASN HD22 . . 2.400 2.188 1.886 2.307 . 0 0 "[ . 1 . 2]" 3
75 1 4 ASN C 1 60 ASN HD22 . 2.400 3.500 3.378 3.004 3.505 0.005 5 0 "[ . 1 . 2]" 3
76 1 4 ASN O 1 60 ASN ND2 . 2.700 3.200 2.710 2.685 2.909 0.015 8 0 "[ . 1 . 2]" 3
77 1 46 SER OG 1 49 VAL H . . 2.400 2.128 1.910 2.260 . 0 0 "[ . 1 . 2]" 3
78 1 46 SER CB 1 49 VAL H . 2.300 3.500 3.326 3.076 3.452 . 0 0 "[ . 1 . 2]" 3
79 1 46 SER OG 1 49 VAL N . 2.700 3.300 3.121 2.881 3.257 . 0 0 "[ . 1 . 2]" 3
80 1 26 MET N 2 1 HOH O . 3.000 3.400 3.089 2.996 3.174 0.004 13 0 "[ . 1 . 2]" 3
81 1 26 MET H 2 1 HOH O . . 2.300 2.176 2.058 2.265 . 0 0 "[ . 1 . 2]" 3
82 1 32 ILE O 2 1 HOH H2 . . 2.100 1.988 1.800 2.118 0.018 18 0 "[ . 1 . 2]" 3
83 1 32 ILE O 2 1 HOH O . 2.700 3.100 2.644 2.551 2.738 0.149 20 0 "[ . 1 . 2]" 3
84 1 32 ILE C 2 1 HOH H2 . 2.900 3.300 3.116 2.956 3.259 . 0 0 "[ . 1 . 2]" 3
85 1 32 ILE C 2 1 HOH O . 3.800 4.300 3.808 3.734 3.910 0.066 3 0 "[ . 1 . 2]" 3
86 1 29 ASP O 2 1 HOH H1 . . 2.100 2.045 1.817 2.167 0.067 19 0 "[ . 1 . 2]" 3
87 1 29 ASP O 2 1 HOH O . 2.700 3.100 2.953 2.706 3.119 0.019 19 0 "[ . 1 . 2]" 3
88 1 29 ASP C 2 1 HOH H1 . 2.900 3.300 3.020 2.887 3.194 0.013 3 0 "[ . 1 . 2]" 3
89 1 29 ASP C 2 1 HOH O . 3.800 4.300 3.932 3.773 4.138 0.027 3 0 "[ . 1 . 2]" 3
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