Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
417889 | 2dq5 RC | 7124 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2dq5
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 363
_Distance_constraint_stats_list.Viol_count 769
_Distance_constraint_stats_list.Viol_total 3859.565
_Distance_constraint_stats_list.Viol_max 2.186
_Distance_constraint_stats_list.Viol_rms 0.1874
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0415
_Distance_constraint_stats_list.Viol_average_violations_only 0.3137
_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 5 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 6 LEU 0.000 0.000 . 0 "[ . 1 . ]"
1 7 MET 0.311 0.032 14 0 "[ . 1 . ]"
1 8 CYS 29.126 1.687 12 16 [*******-***+****]
1 9 LEU 0.000 0.000 . 0 "[ . 1 . ]"
1 10 GLU 0.170 0.027 15 0 "[ . 1 . ]"
1 11 HIS 28.927 1.687 12 16 [*******-***+****]
1 12 GLU 0.998 0.051 14 0 "[ . 1 . ]"
1 13 ASP 1.076 0.070 3 0 "[ . 1 . ]"
1 14 GLU 1.522 0.262 10 0 "[ . 1 . ]"
1 15 LYS 0.080 0.012 6 0 "[ . 1 . ]"
1 16 VAL 0.497 0.062 8 0 "[ . 1 . ]"
1 17 ASN 0.000 0.000 . 0 "[ . 1 . ]"
1 18 MET 27.397 0.737 7 13 "[* **- +**1******]"
1 19 TYR 0.450 0.065 6 0 "[ . 1 . ]"
1 20 CYS 58.711 2.186 2 16 [*+*****-********]
1 21 VAL 15.645 0.897 13 7 "[ *-*.** * + . ]"
1 22 THR 0.447 0.052 3 0 "[ . 1 . ]"
1 23 ASP 73.033 2.186 2 16 [*+**-***********]
1 24 ASP 0.948 0.185 8 0 "[ . 1 . ]"
1 25 GLN 22.003 0.704 3 8 "[* +** *-*1 *. ]"
1 26 LEU 0.472 0.074 15 0 "[ . 1 . ]"
1 27 ILE 27.489 0.737 7 13 "[* **- +**1******]"
1 28 CYS 20.920 0.707 14 16 [**********-**+**]
1 29 ALA 12.883 0.698 2 10 "[ + ** ****- **]"
1 30 LEU 0.453 0.023 1 0 "[ . 1 . ]"
1 31 CYS 35.982 1.035 6 16 [-****+**********]
1 32 LYS 19.931 0.707 14 16 [**********-**+**]
1 33 LEU 12.888 0.698 2 10 "[ + ** ****- **]"
1 34 VAL 1.105 0.055 16 0 "[ . 1 . ]"
1 35 GLY 7.147 0.495 16 0 "[ . 1 . ]"
1 36 ARG 0.189 0.029 10 0 "[ . 1 . ]"
1 37 HIS 59.887 1.675 4 16 [***+-***********]
1 38 ARG 0.193 0.035 1 0 "[ . 1 . ]"
1 39 ASP 0.000 0.000 . 0 "[ . 1 . ]"
1 40 HIS 3.552 0.414 11 0 "[ . 1 . ]"
1 41 GLN 15.440 0.897 13 7 "[ *-*.** * + . ]"
1 42 VAL 0.034 0.017 6 0 "[ . 1 . ]"
1 43 ALA 0.097 0.036 3 0 "[ . 1 . ]"
1 44 ALA 0.011 0.011 13 0 "[ . 1 . ]"
1 45 LEU 0.002 0.002 1 0 "[ . 1 . ]"
1 46 SER 0.002 0.002 1 0 "[ . 1 . ]"
1 47 GLU 0.000 0.000 . 0 "[ . 1 . ]"
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 5 GLY QA 1 6 LEU H . . 3.300 2.274 2.110 2.756 . 0 0 "[ . 1 . ]" 1
2 1 6 LEU H 1 6 LEU QB . . 3.300 2.491 2.021 2.970 . 0 0 "[ . 1 . ]" 1
3 1 6 LEU H 1 7 MET H . . 5.000 3.818 2.620 4.570 . 0 0 "[ . 1 . ]" 1
4 1 6 LEU HA 1 7 MET H . . 2.800 2.282 2.141 2.721 . 0 0 "[ . 1 . ]" 1
5 1 6 LEU QB 1 7 MET H . . 4.300 3.780 3.442 3.901 . 0 0 "[ . 1 . ]" 1
6 1 7 MET H 1 16 VAL MG1 . . 6.000 4.117 3.711 4.485 . 0 0 "[ . 1 . ]" 1
7 1 7 MET HA 1 7 MET HG2 . . 3.300 3.278 3.007 3.332 0.032 14 0 "[ . 1 . ]" 1
8 1 7 MET HA 1 7 MET HG3 . . 3.300 2.439 2.301 2.611 . 0 0 "[ . 1 . ]" 1
9 1 7 MET HA 1 8 CYS H . . 2.800 2.669 2.397 2.798 . 0 0 "[ . 1 . ]" 1
10 1 7 MET HA 1 15 LYS H . . 5.000 4.971 4.733 5.012 0.012 6 0 "[ . 1 . ]" 1
11 1 7 MET HA 1 15 LYS HA . . 3.300 2.412 2.000 2.931 . 0 0 "[ . 1 . ]" 1
12 1 7 MET HA 1 16 VAL H . . 3.300 2.203 1.950 2.558 . 0 0 "[ . 1 . ]" 1
13 1 7 MET HA 1 16 VAL MG1 . . 4.300 2.510 1.956 2.938 . 0 0 "[ . 1 . ]" 1
14 1 7 MET HA 1 16 VAL MG2 . . 4.300 3.323 2.837 3.477 . 0 0 "[ . 1 . ]" 1
15 1 7 MET HG2 1 8 CYS H . . 5.000 4.130 3.920 4.484 . 0 0 "[ . 1 . ]" 1
16 1 7 MET HG2 1 14 GLU H . . 5.000 3.384 3.138 3.505 . 0 0 "[ . 1 . ]" 1
17 1 7 MET HG3 1 14 GLU H . . 5.000 4.955 4.704 5.016 0.016 13 0 "[ . 1 . ]" 1
18 1 8 CYS H 1 8 CYS HB2 . . 2.800 2.189 2.064 2.353 . 0 0 "[ . 1 . ]" 1
19 1 8 CYS H 1 11 HIS O . . 1.800 2.891 2.468 3.487 1.687 12 16 [***********+*-**] 1
20 1 8 CYS H 1 12 GLU HA . . 5.000 4.202 3.483 4.670 . 0 0 "[ . 1 . ]" 1
21 1 8 CYS H 1 14 GLU H . . 5.000 4.134 3.754 4.372 . 0 0 "[ . 1 . ]" 1
22 1 8 CYS H 1 15 LYS HA . . 5.000 3.863 3.347 4.606 . 0 0 "[ . 1 . ]" 1
23 1 8 CYS H 1 16 VAL H . . 5.000 3.960 3.304 4.421 . 0 0 "[ . 1 . ]" 1
24 1 8 CYS HA 1 9 LEU H . . 2.800 2.410 2.397 2.443 . 0 0 "[ . 1 . ]" 1
25 1 8 CYS HA 1 9 LEU MD1 . . 6.000 3.619 3.112 4.460 . 0 0 "[ . 1 . ]" 1
26 1 8 CYS HA 1 10 GLU H . . 5.000 4.665 4.517 4.740 . 0 0 "[ . 1 . ]" 1
27 1 8 CYS HA 1 11 HIS H . . 5.000 4.637 4.563 4.779 . 0 0 "[ . 1 . ]" 1
28 1 8 CYS HA 1 16 VAL MG1 . . 4.300 2.917 2.727 3.071 . 0 0 "[ . 1 . ]" 1
29 1 8 CYS QB 1 11 HIS H . . 3.800 1.982 1.944 2.093 . 0 0 "[ . 1 . ]" 1
30 1 8 CYS QB 1 14 GLU H . . 5.500 4.643 4.486 4.854 . 0 0 "[ . 1 . ]" 1
31 1 8 CYS QB 1 14 GLU QB . . 5.500 3.312 2.831 3.574 . 0 0 "[ . 1 . ]" 1
32 1 8 CYS HB2 1 16 VAL MG1 . . 6.000 3.612 2.960 3.960 . 0 0 "[ . 1 . ]" 1
33 1 8 CYS HB3 1 9 LEU H . . 3.300 3.094 2.999 3.181 . 0 0 "[ . 1 . ]" 1
34 1 8 CYS HB3 1 10 GLU H . . 3.300 3.310 3.296 3.327 0.027 15 0 "[ . 1 . ]" 1
35 1 8 CYS HB3 1 11 HIS H . . 3.300 1.991 1.952 2.104 . 0 0 "[ . 1 . ]" 1
36 1 8 CYS HB3 1 11 HIS HB2 . . 5.000 2.047 1.979 2.242 . 0 0 "[ . 1 . ]" 1
37 1 8 CYS HB3 1 14 GLU HB2 . . 5.000 4.734 4.075 5.008 0.008 9 0 "[ . 1 . ]" 1
38 1 8 CYS N 1 11 HIS O . . 2.800 3.517 3.271 3.991 1.191 12 14 "[* *****-***+* **]" 1
39 1 8 CYS SG 1 11 HIS ND1 . . 3.850 3.803 3.794 3.816 . 0 0 "[ . 1 . ]" 1
40 1 8 CYS SG 1 28 CYS SG . . 3.850 3.807 3.776 3.839 . 0 0 "[ . 1 . ]" 1
41 1 8 CYS SG 1 31 CYS SG . . 3.850 3.811 3.793 3.832 . 0 0 "[ . 1 . ]" 1
42 1 9 LEU H 1 9 LEU HB2 . . 2.800 2.163 2.054 2.315 . 0 0 "[ . 1 . ]" 1
43 1 9 LEU H 1 9 LEU MD1 . . 3.800 2.446 2.066 2.919 . 0 0 "[ . 1 . ]" 1
44 1 9 LEU H 1 10 GLU H . . 2.800 2.671 2.534 2.796 . 0 0 "[ . 1 . ]" 1
45 1 9 LEU H 1 11 HIS H . . 5.000 3.760 3.701 3.857 . 0 0 "[ . 1 . ]" 1
46 1 9 LEU HA 1 9 LEU HG . . 2.800 2.309 2.184 2.443 . 0 0 "[ . 1 . ]" 1
47 1 9 LEU HA 1 10 GLU H . . 5.000 3.563 3.552 3.569 . 0 0 "[ . 1 . ]" 1
48 1 9 LEU HB3 1 10 GLU H . . 3.300 2.996 2.671 3.277 . 0 0 "[ . 1 . ]" 1
49 1 10 GLU H 1 10 GLU HB2 . . 3.300 2.313 2.135 2.691 . 0 0 "[ . 1 . ]" 1
50 1 10 GLU H 1 11 HIS H . . 2.800 2.360 2.337 2.403 . 0 0 "[ . 1 . ]" 1
51 1 10 GLU HB2 1 11 HIS H . . 5.000 3.070 2.656 3.965 . 0 0 "[ . 1 . ]" 1
52 1 10 GLU HB3 1 11 HIS H . . 5.000 3.301 2.559 3.822 . 0 0 "[ . 1 . ]" 1
53 1 10 GLU QG 1 11 HIS H . . 5.500 4.269 3.764 4.537 . 0 0 "[ . 1 . ]" 1
54 1 11 HIS H 1 11 HIS HD2 . . 5.000 4.372 3.584 4.807 . 0 0 "[ . 1 . ]" 1
55 1 11 HIS HA 1 11 HIS HB3 . . 2.800 2.406 2.381 2.430 . 0 0 "[ . 1 . ]" 1
56 1 11 HIS HA 1 12 GLU H . . 2.800 2.341 2.141 2.531 . 0 0 "[ . 1 . ]" 1
57 1 11 HIS QB 1 14 GLU HB2 . . 3.800 1.996 1.901 2.347 . 0 0 "[ . 1 . ]" 1
58 1 11 HIS QB 1 14 GLU HB3 . . 3.800 2.874 2.383 3.279 . 0 0 "[ . 1 . ]" 1
59 1 11 HIS QB 1 30 LEU MD1 . . 6.000 3.547 2.509 4.159 . 0 0 "[ . 1 . ]" 1
60 1 11 HIS HB2 1 14 GLU HB2 . . 3.300 2.895 2.382 3.191 . 0 0 "[ . 1 . ]" 1
61 1 11 HIS HB3 1 12 GLU H . . 5.000 4.102 3.467 4.388 . 0 0 "[ . 1 . ]" 1
62 1 11 HIS HD2 1 12 GLU H . . 6.000 5.237 4.623 5.981 . 0 0 "[ . 1 . ]" 1
63 1 11 HIS HD2 1 30 LEU MD1 . . 6.000 3.661 2.157 4.907 . 0 0 "[ . 1 . ]" 1
64 1 11 HIS ND1 1 28 CYS SG . . 3.850 3.808 3.783 3.835 . 0 0 "[ . 1 . ]" 1
65 1 11 HIS ND1 1 31 CYS SG . . 3.850 3.815 3.801 3.827 . 0 0 "[ . 1 . ]" 1
66 1 12 GLU H 1 12 GLU HB3 . . 3.300 3.063 2.704 3.290 . 0 0 "[ . 1 . ]" 1
67 1 12 GLU H 1 12 GLU QG . . 4.300 3.014 1.935 3.813 . 0 0 "[ . 1 . ]" 1
68 1 12 GLU H 1 13 ASP H . . 5.000 2.512 2.140 2.755 . 0 0 "[ . 1 . ]" 1
69 1 12 GLU H 1 14 GLU H . . 5.000 4.470 4.122 4.732 . 0 0 "[ . 1 . ]" 1
70 1 12 GLU HA 1 12 GLU HB2 . . 2.800 2.730 2.501 2.850 0.050 2 0 "[ . 1 . ]" 1
71 1 12 GLU HA 1 12 GLU HB3 . . 2.800 2.670 2.349 2.851 0.051 14 0 "[ . 1 . ]" 1
72 1 12 GLU HA 1 13 ASP H . . 5.000 3.453 3.208 3.499 . 0 0 "[ . 1 . ]" 1
73 1 12 GLU HA 1 14 GLU H . . 5.000 3.596 3.557 3.657 . 0 0 "[ . 1 . ]" 1
74 1 12 GLU QB 1 13 ASP H . . 3.800 3.206 2.878 3.518 . 0 0 "[ . 1 . ]" 1
75 1 12 GLU QG 1 13 ASP H . . 5.500 3.657 1.965 4.695 . 0 0 "[ . 1 . ]" 1
76 1 13 ASP H 1 14 GLU H . . 5.000 2.935 2.652 2.983 . 0 0 "[ . 1 . ]" 1
77 1 13 ASP HA 1 14 GLU H . . 2.800 2.867 2.861 2.870 0.070 3 0 "[ . 1 . ]" 1
78 1 14 GLU H 1 15 LYS H . . 5.000 3.988 3.519 4.421 . 0 0 "[ . 1 . ]" 1
79 1 14 GLU HA 1 14 GLU HG2 . . 3.300 2.552 2.024 3.308 0.008 4 0 "[ . 1 . ]" 1
80 1 14 GLU HA 1 14 GLU HG3 . . 3.300 2.867 2.039 3.562 0.262 10 0 "[ . 1 . ]" 1
81 1 14 GLU HA 1 15 LYS H . . 2.800 2.347 2.142 2.722 . 0 0 "[ . 1 . ]" 1
82 1 14 GLU HB2 1 15 LYS H . . 5.000 4.244 3.603 4.650 . 0 0 "[ . 1 . ]" 1
83 1 14 GLU HB3 1 15 LYS H . . 5.000 3.307 2.109 4.165 . 0 0 "[ . 1 . ]" 1
84 1 15 LYS HA 1 16 VAL H . . 2.800 2.205 2.140 2.305 . 0 0 "[ . 1 . ]" 1
85 1 15 LYS HB2 1 16 VAL H . . 5.000 4.058 2.681 4.581 . 0 0 "[ . 1 . ]" 1
86 1 15 LYS QG 1 16 VAL H . . 5.500 3.375 2.585 4.221 . 0 0 "[ . 1 . ]" 1
87 1 16 VAL H 1 28 CYS HA . . 5.000 5.031 5.002 5.062 0.062 8 0 "[ . 1 . ]" 1
88 1 16 VAL HA 1 17 ASN H . . 2.800 2.454 2.375 2.529 . 0 0 "[ . 1 . ]" 1
89 1 16 VAL HA 1 18 MET H . . 5.000 4.302 4.205 4.445 . 0 0 "[ . 1 . ]" 1
90 1 16 VAL HA 1 28 CYS HA . . 3.300 2.319 2.227 2.369 . 0 0 "[ . 1 . ]" 1
91 1 16 VAL HA 1 28 CYS HB2 . . 5.000 2.580 2.390 2.755 . 0 0 "[ . 1 . ]" 1
92 1 16 VAL HA 1 29 ALA H . . 5.000 3.983 3.659 4.191 . 0 0 "[ . 1 . ]" 1
93 1 16 VAL HB 1 28 CYS HA . . 5.000 3.542 3.149 3.906 . 0 0 "[ . 1 . ]" 1
94 1 16 VAL MG1 1 17 ASN H . . 4.300 3.517 3.355 3.582 . 0 0 "[ . 1 . ]" 1
95 1 16 VAL MG1 1 28 CYS HA . . 6.000 3.692 3.168 4.027 . 0 0 "[ . 1 . ]" 1
96 1 17 ASN H 1 18 MET H . . 2.800 1.937 1.872 2.085 . 0 0 "[ . 1 . ]" 1
97 1 17 ASN H 1 28 CYS HA . . 3.300 2.033 1.933 2.159 . 0 0 "[ . 1 . ]" 1
98 1 17 ASN H 1 28 CYS HB2 . . 5.000 3.942 3.840 4.063 . 0 0 "[ . 1 . ]" 1
99 1 17 ASN H 1 29 ALA H . . 5.000 4.151 3.901 4.356 . 0 0 "[ . 1 . ]" 1
100 1 17 ASN HB2 1 18 MET H . . 5.000 3.494 2.741 3.862 . 0 0 "[ . 1 . ]" 1
101 1 17 ASN HD22 1 29 ALA MB . . 5.000 3.313 2.788 3.854 . 0 0 "[ . 1 . ]" 1
102 1 18 MET H 1 19 TYR H . . 5.000 4.332 4.321 4.346 . 0 0 "[ . 1 . ]" 1
103 1 18 MET H 1 26 LEU MD2 . . 6.000 3.350 3.199 3.455 . 0 0 "[ . 1 . ]" 1
104 1 18 MET H 1 27 ILE H . . 5.000 3.668 3.484 3.928 . 0 0 "[ . 1 . ]" 1
105 1 18 MET H 1 27 ILE O . . 1.800 2.434 2.056 2.537 0.737 7 13 "[* *** +**1***-**]" 1
106 1 18 MET H 1 28 CYS HA . . 3.300 3.282 3.125 3.361 0.061 15 0 "[ . 1 . ]" 1
107 1 18 MET H 1 28 CYS QB . . 5.500 4.904 4.791 4.974 . 0 0 "[ . 1 . ]" 1
108 1 18 MET HA 1 19 TYR H . . 2.800 2.714 2.681 2.737 . 0 0 "[ . 1 . ]" 1
109 1 18 MET HA 1 43 ALA H . . 5.000 4.981 4.900 5.030 0.030 13 0 "[ . 1 . ]" 1
110 1 18 MET QB 1 44 ALA HA . . 5.500 4.744 4.421 4.943 . 0 0 "[ . 1 . ]" 1
111 1 18 MET HB3 1 19 TYR H . . 5.000 2.145 1.871 2.232 . 0 0 "[ . 1 . ]" 1
112 1 18 MET HB3 1 43 ALA H . . 5.500 3.470 2.990 3.895 . 0 0 "[ . 1 . ]" 1
113 1 18 MET QG 1 19 TYR H . . 5.500 2.559 2.207 3.546 . 0 0 "[ . 1 . ]" 1
114 1 18 MET QG 1 44 ALA HA . . 3.800 3.146 2.697 3.457 . 0 0 "[ . 1 . ]" 1
115 1 18 MET N 1 27 ILE O . . 2.800 3.379 3.029 3.487 0.687 7 13 "[* **- +**1******]" 1
116 1 18 MET O 1 27 ILE H . . 1.800 2.055 1.941 2.129 0.329 13 0 "[ . 1 . ]" 1
117 1 18 MET O 1 27 ILE N . . 2.800 3.020 2.899 3.102 0.302 13 0 "[ . 1 . ]" 1
118 1 19 TYR H 1 20 CYS H . . 5.000 4.414 4.376 4.442 . 0 0 "[ . 1 . ]" 1
119 1 19 TYR H 1 42 VAL HA . . 5.000 4.316 4.229 4.412 . 0 0 "[ . 1 . ]" 1
120 1 19 TYR H 1 43 ALA H . . 3.300 2.965 2.844 3.050 . 0 0 "[ . 1 . ]" 1
121 1 19 TYR H 1 43 ALA MB . . 5.500 3.871 3.312 4.317 . 0 0 "[ . 1 . ]" 1
122 1 19 TYR HA 1 20 CYS H . . 3.300 2.239 2.220 2.274 . 0 0 "[ . 1 . ]" 1
123 1 19 TYR HA 1 25 GLN H . . 5.000 5.019 4.920 5.065 0.065 6 0 "[ . 1 . ]" 1
124 1 19 TYR HA 1 26 LEU HA . . 3.300 1.990 1.972 2.010 . 0 0 "[ . 1 . ]" 1
125 1 19 TYR HA 1 26 LEU MD2 . . 4.300 3.391 3.323 3.488 . 0 0 "[ . 1 . ]" 1
126 1 19 TYR HA 1 27 ILE H . . 5.000 2.653 2.338 2.958 . 0 0 "[ . 1 . ]" 1
127 1 19 TYR QB 1 43 ALA H . . 5.500 4.092 3.400 4.849 . 0 0 "[ . 1 . ]" 1
128 1 19 TYR HB2 1 20 CYS H . . 5.000 4.028 3.309 4.447 . 0 0 "[ . 1 . ]" 1
129 1 19 TYR QD 1 20 CYS H . . 5.600 3.447 2.971 3.640 . 0 0 "[ . 1 . ]" 1
130 1 19 TYR QD 1 21 VAL H . . 7.300 3.941 3.339 4.656 . 0 0 "[ . 1 . ]" 1
131 1 19 TYR QD 1 21 VAL MG2 . . 6.600 2.578 2.036 3.361 . 0 0 "[ . 1 . ]" 1
132 1 19 TYR QD 1 25 GLN H . . 5.600 3.758 3.084 4.268 . 0 0 "[ . 1 . ]" 1
133 1 19 TYR QD 1 26 LEU HA . . 7.300 2.843 2.188 3.727 . 0 0 "[ . 1 . ]" 1
134 1 19 TYR QD 1 26 LEU MD1 . . 8.300 3.508 2.180 5.143 . 0 0 "[ . 1 . ]" 1
135 1 19 TYR QD 1 43 ALA H . . 7.300 4.366 3.273 5.620 . 0 0 "[ . 1 . ]" 1
136 1 19 TYR QD 1 43 ALA MB . . 8.300 3.577 2.047 5.044 . 0 0 "[ . 1 . ]" 1
137 1 19 TYR QE 1 21 VAL HA . . 5.600 2.455 2.019 3.701 . 0 0 "[ . 1 . ]" 1
138 1 19 TYR QE 1 24 ASP H . . 7.300 3.995 3.703 4.294 . 0 0 "[ . 1 . ]" 1
139 1 19 TYR QE 1 24 ASP HA . . 4.100 2.239 2.001 2.565 . 0 0 "[ . 1 . ]" 1
140 1 20 CYS H 1 20 CYS HB2 . . 3.300 2.116 2.076 2.148 . 0 0 "[ . 1 . ]" 1
141 1 20 CYS H 1 20 CYS HB3 . . 3.300 3.303 3.218 3.363 0.063 14 0 "[ . 1 . ]" 1
142 1 20 CYS H 1 21 VAL H . . 5.000 4.304 4.241 4.391 . 0 0 "[ . 1 . ]" 1
143 1 20 CYS H 1 25 GLN H . . 3.300 3.324 3.289 3.358 0.058 4 0 "[ . 1 . ]" 1
144 1 20 CYS H 1 25 GLN O . . 1.800 2.263 1.980 2.504 0.704 3 8 "[* +** ***1 -. ]" 1
145 1 20 CYS H 1 26 LEU HA . . 5.000 2.889 2.700 3.083 . 0 0 "[ . 1 . ]" 1
146 1 20 CYS H 1 26 LEU MD2 . . 6.000 4.921 4.903 4.958 . 0 0 "[ . 1 . ]" 1
147 1 20 CYS H 1 27 ILE H . . 5.000 3.700 3.619 3.762 . 0 0 "[ . 1 . ]" 1
148 1 20 CYS H 1 27 ILE MD . . 6.000 3.989 3.222 4.581 . 0 0 "[ . 1 . ]" 1
149 1 20 CYS H 1 27 ILE MG . . 4.300 3.303 3.227 3.422 . 0 0 "[ . 1 . ]" 1
150 1 20 CYS HA 1 21 VAL H . . 2.800 2.152 2.142 2.164 . 0 0 "[ . 1 . ]" 1
151 1 20 CYS HA 1 22 THR H . . 5.000 3.662 3.501 3.844 . 0 0 "[ . 1 . ]" 1
152 1 20 CYS HA 1 42 VAL HA . . 3.300 2.899 2.421 3.317 0.017 6 0 "[ . 1 . ]" 1
153 1 20 CYS HA 1 42 VAL MG1 . . 4.300 2.027 1.953 2.205 . 0 0 "[ . 1 . ]" 1
154 1 20 CYS HB2 1 21 VAL H . . 5.000 4.590 4.548 4.613 . 0 0 "[ . 1 . ]" 1
155 1 20 CYS HB2 1 25 GLN H . . 5.000 3.346 3.182 3.672 . 0 0 "[ . 1 . ]" 1
156 1 20 CYS HB2 1 27 ILE MD . . 6.000 3.811 3.100 4.495 . 0 0 "[ . 1 . ]" 1
157 1 20 CYS HB2 1 27 ILE MG . . 6.000 2.614 2.374 2.863 . 0 0 "[ . 1 . ]" 1
158 1 20 CYS HB3 1 21 VAL H . . 5.000 3.858 3.739 3.923 . 0 0 "[ . 1 . ]" 1
159 1 20 CYS HB3 1 23 ASP H . . 5.000 2.604 2.476 2.764 . 0 0 "[ . 1 . ]" 1
160 1 20 CYS HB3 1 24 ASP H . . 5.000 3.416 3.315 3.650 . 0 0 "[ . 1 . ]" 1
161 1 20 CYS HB3 1 25 GLN H . . 3.300 3.275 3.085 3.343 0.043 6 0 "[ . 1 . ]" 1
162 1 20 CYS N 1 25 GLN O . . 2.800 3.196 2.908 3.440 0.640 5 7 "[* **+ *-*1 . ]" 1
163 1 20 CYS O 1 25 GLN H . . 1.800 2.070 1.882 2.154 0.354 1 0 "[ . 1 . ]" 1
164 1 20 CYS O 1 25 GLN N . . 2.800 2.949 2.801 3.043 0.243 1 0 "[ . 1 . ]" 1
165 1 20 CYS SG 1 23 ASP CG . . 4.600 5.039 4.954 5.095 0.495 7 0 "[ . 1 . ]" 1
166 1 20 CYS SG 1 23 ASP OD1 . . 3.850 5.737 3.853 6.036 2.186 2 14 "[ +**.**********-]" 1
167 1 20 CYS SG 1 37 HIS ND1 . . 3.850 3.844 3.828 3.854 0.004 2 0 "[ . 1 . ]" 1
168 1 20 CYS SG 1 40 HIS ND1 . . 3.850 3.843 3.822 3.862 0.012 2 0 "[ . 1 . ]" 1
169 1 21 VAL H 1 21 VAL HB . . 2.800 2.550 2.503 2.630 . 0 0 "[ . 1 . ]" 1
170 1 21 VAL H 1 21 VAL MG2 . . 4.300 2.220 1.996 2.317 . 0 0 "[ . 1 . ]" 1
171 1 21 VAL H 1 22 THR H . . 2.800 2.488 2.470 2.518 . 0 0 "[ . 1 . ]" 1
172 1 21 VAL H 1 23 ASP H . . 5.000 4.444 4.092 4.626 . 0 0 "[ . 1 . ]" 1
173 1 21 VAL H 1 24 ASP H . . 5.000 4.419 4.281 4.511 . 0 0 "[ . 1 . ]" 1
174 1 21 VAL H 1 41 GLN QB . . 5.500 3.816 3.429 4.315 . 0 0 "[ . 1 . ]" 1
175 1 21 VAL H 1 41 GLN O . . 1.800 2.315 2.039 2.685 0.885 13 7 "[ *-*.** * + . ]" 1
176 1 21 VAL H 1 42 VAL HA . . 3.300 2.495 1.988 2.803 . 0 0 "[ . 1 . ]" 1
177 1 21 VAL H 1 42 VAL MG1 . . 4.300 3.312 3.073 3.422 . 0 0 "[ . 1 . ]" 1
178 1 21 VAL H 1 43 ALA H . . 5.000 4.755 4.259 5.036 0.036 3 0 "[ . 1 . ]" 1
179 1 21 VAL HA 1 22 THR H . . 5.000 3.498 3.465 3.540 . 0 0 "[ . 1 . ]" 1
180 1 21 VAL HA 1 23 ASP H . . 5.000 4.573 3.991 4.774 . 0 0 "[ . 1 . ]" 1
181 1 21 VAL HA 1 24 ASP H . . 3.300 3.215 2.863 3.334 0.034 12 0 "[ . 1 . ]" 1
182 1 21 VAL HA 1 24 ASP HA . . 5.000 2.890 2.686 3.003 . 0 0 "[ . 1 . ]" 1
183 1 21 VAL HB 1 41 GLN QB . . 4.300 2.990 2.569 3.462 . 0 0 "[ . 1 . ]" 1
184 1 21 VAL HB 1 41 GLN QG . . 5.500 4.609 4.060 4.901 . 0 0 "[ . 1 . ]" 1
185 1 21 VAL HB 1 42 VAL HA . . 5.000 3.886 3.601 4.118 . 0 0 "[ . 1 . ]" 1
186 1 21 VAL MG2 1 42 VAL HA . . 4.300 2.522 2.283 2.950 . 0 0 "[ . 1 . ]" 1
187 1 21 VAL N 1 41 GLN O . . 2.700 3.149 2.814 3.597 0.897 13 6 "[ *- .** * + . ]" 1
188 1 22 THR H 1 22 THR MG . . 3.800 2.636 1.903 3.134 . 0 0 "[ . 1 . ]" 1
189 1 22 THR H 1 23 ASP H . . 2.800 2.828 2.803 2.852 0.052 3 0 "[ . 1 . ]" 1
190 1 22 THR H 1 24 ASP H . . 5.000 3.595 3.503 3.749 . 0 0 "[ . 1 . ]" 1
191 1 22 THR H 1 41 GLN QB . . 5.500 3.328 2.616 4.055 . 0 0 "[ . 1 . ]" 1
192 1 22 THR H 1 42 VAL HA . . 5.000 4.614 4.210 4.882 . 0 0 "[ . 1 . ]" 1
193 1 22 THR HA 1 22 THR HB . . 2.800 2.606 2.353 2.771 . 0 0 "[ . 1 . ]" 1
194 1 22 THR HA 1 23 ASP H . . 5.000 3.559 3.511 3.570 . 0 0 "[ . 1 . ]" 1
195 1 22 THR HB 1 23 ASP H . . 5.000 3.214 2.728 4.106 . 0 0 "[ . 1 . ]" 1
196 1 22 THR MG 1 23 ASP H . . 6.000 3.363 1.910 4.021 . 0 0 "[ . 1 . ]" 1
197 1 22 THR MG 1 41 GLN H . . 6.000 2.495 1.887 3.114 . 0 0 "[ . 1 . ]" 1
198 1 23 ASP CG 1 37 HIS ND1 . . 3.850 4.609 4.469 4.779 0.929 16 16 [****-**********+] 1
199 1 23 ASP CG 1 40 HIS ND1 . . 3.850 3.866 3.841 3.976 0.126 15 0 "[ . 1 . ]" 1
200 1 23 ASP H 1 23 ASP HB2 . . 2.800 2.770 2.639 2.841 0.041 3 0 "[ . 1 . ]" 1
201 1 23 ASP H 1 24 ASP H . . 2.800 2.251 2.005 2.358 . 0 0 "[ . 1 . ]" 1
202 1 23 ASP H 1 25 GLN H . . 5.000 4.122 3.933 4.240 . 0 0 "[ . 1 . ]" 1
203 1 23 ASP HA 1 23 ASP HB3 . . 2.800 2.337 2.308 2.388 . 0 0 "[ . 1 . ]" 1
204 1 23 ASP HA 1 24 ASP H . . 5.000 3.352 3.299 3.397 . 0 0 "[ . 1 . ]" 1
205 1 23 ASP QB 1 24 ASP H . . 5.500 3.254 3.115 3.377 . 0 0 "[ . 1 . ]" 1
206 1 23 ASP QB 1 25 GLN H . . 5.500 3.472 3.254 3.645 . 0 0 "[ . 1 . ]" 1
207 1 23 ASP HB2 1 25 GLN HB3 . . 5.000 3.321 2.972 3.747 . 0 0 "[ . 1 . ]" 1
208 1 23 ASP HB3 1 25 GLN HB3 . . 5.000 4.409 3.758 4.916 . 0 0 "[ . 1 . ]" 1
209 1 23 ASP OD1 1 37 HIS ND1 . . 3.850 5.053 3.686 5.525 1.675 4 14 "[ **+.*-*********]" 1
210 1 23 ASP OD1 1 40 HIS ND1 . . 3.850 3.942 2.965 4.264 0.414 11 0 "[ . 1 . ]" 1
211 1 24 ASP H 1 25 GLN H . . 2.800 2.824 2.787 2.841 0.041 13 0 "[ . 1 . ]" 1
212 1 24 ASP HA 1 24 ASP HB2 . . 2.800 2.653 2.502 2.985 0.185 8 0 "[ . 1 . ]" 1
213 1 24 ASP HA 1 25 GLN H . . 5.000 2.612 2.564 2.675 . 0 0 "[ . 1 . ]" 1
214 1 24 ASP HB3 1 25 GLN H . . 5.000 4.345 4.290 4.483 . 0 0 "[ . 1 . ]" 1
215 1 25 GLN H 1 25 GLN QB . . 3.800 2.796 2.674 2.852 . 0 0 "[ . 1 . ]" 1
216 1 25 GLN H 1 27 ILE QG . . 6.000 5.151 4.671 5.466 . 0 0 "[ . 1 . ]" 1
217 1 25 GLN H 1 27 ILE MG . . 6.000 4.576 4.363 4.784 . 0 0 "[ . 1 . ]" 1
218 1 25 GLN HA 1 25 GLN QG . . 3.300 2.369 2.059 2.628 . 0 0 "[ . 1 . ]" 1
219 1 25 GLN HA 1 26 LEU H . . 3.300 2.146 2.139 2.152 . 0 0 "[ . 1 . ]" 1
220 1 25 GLN QB 1 26 LEU H . . 5.500 3.744 3.653 3.814 . 0 0 "[ . 1 . ]" 1
221 1 25 GLN QG 1 26 LEU H . . 5.500 2.784 2.505 3.085 . 0 0 "[ . 1 . ]" 1
222 1 25 GLN QG 1 27 ILE MG . . 6.500 3.668 3.078 4.311 . 0 0 "[ . 1 . ]" 1
223 1 26 LEU H 1 26 LEU HB2 . . 3.300 2.051 2.043 2.056 . 0 0 "[ . 1 . ]" 1
224 1 26 LEU HA 1 26 LEU MD1 . . 4.300 3.617 3.555 3.666 . 0 0 "[ . 1 . ]" 1
225 1 26 LEU HA 1 26 LEU MD2 . . 4.300 2.882 2.802 2.975 . 0 0 "[ . 1 . ]" 1
226 1 26 LEU HA 1 26 LEU HG . . 2.800 2.231 2.179 2.276 . 0 0 "[ . 1 . ]" 1
227 1 26 LEU HA 1 27 ILE H . . 2.800 2.277 2.265 2.298 . 0 0 "[ . 1 . ]" 1
228 1 26 LEU HB3 1 27 ILE H . . 5.000 3.251 3.171 3.309 . 0 0 "[ . 1 . ]" 1
229 1 26 LEU MD2 1 27 ILE H . . 6.000 2.167 2.024 2.358 . 0 0 "[ . 1 . ]" 1
230 1 26 LEU HG 1 27 ILE H . . 3.300 3.330 3.301 3.374 0.074 15 0 "[ . 1 . ]" 1
231 1 27 ILE H 1 27 ILE QG . . 4.300 2.162 2.099 2.243 . 0 0 "[ . 1 . ]" 1
232 1 27 ILE HA 1 28 CYS H . . 2.800 2.508 2.296 2.678 . 0 0 "[ . 1 . ]" 1
233 1 27 ILE MD 1 37 HIS HB2 . . 6.000 2.892 2.577 3.299 . 0 0 "[ . 1 . ]" 1
234 1 27 ILE MD 1 37 HIS HB3 . . 6.000 2.723 2.082 3.581 . 0 0 "[ . 1 . ]" 1
235 1 27 ILE MG 1 28 CYS H . . 4.300 3.524 3.445 3.577 . 0 0 "[ . 1 . ]" 1
236 1 28 CYS H 1 28 CYS HB2 . . 3.800 3.759 3.660 3.830 0.030 7 0 "[ . 1 . ]" 1
237 1 28 CYS H 1 29 ALA H . . 5.000 4.320 4.290 4.368 . 0 0 "[ . 1 . ]" 1
238 1 28 CYS HA 1 29 ALA H . . 2.800 2.672 2.667 2.684 . 0 0 "[ . 1 . ]" 1
239 1 28 CYS HA 1 30 LEU H . . 5.000 4.570 4.500 4.753 . 0 0 "[ . 1 . ]" 1
240 1 28 CYS HB2 1 31 CYS H . . 5.000 4.376 4.283 4.487 . 0 0 "[ . 1 . ]" 1
241 1 28 CYS HB3 1 30 LEU H . . 5.000 4.448 4.378 4.627 . 0 0 "[ . 1 . ]" 1
242 1 28 CYS O 1 32 LYS H . . 1.800 2.502 2.498 2.507 0.707 14 16 [***********-*+**] 1
243 1 28 CYS O 1 32 LYS N . . 2.800 3.343 3.298 3.370 0.570 14 15 [*********1-**+**] 1
244 1 28 CYS SG 1 31 CYS SG . . 3.850 3.821 3.815 3.824 . 0 0 "[ . 1 . ]" 1
245 1 29 ALA H 1 30 LEU H . . 2.800 2.527 2.492 2.643 . 0 0 "[ . 1 . ]" 1
246 1 29 ALA H 1 31 CYS H . . 5.000 3.966 3.891 4.031 . 0 0 "[ . 1 . ]" 1
247 1 29 ALA H 1 32 LYS H . . 5.000 4.814 4.730 4.875 . 0 0 "[ . 1 . ]" 1
248 1 29 ALA HA 1 30 LEU H . . 5.000 3.515 3.500 3.547 . 0 0 "[ . 1 . ]" 1
249 1 29 ALA MB 1 33 LEU MD1 . . 7.000 4.274 3.706 4.626 . 0 0 "[ . 1 . ]" 1
250 1 29 ALA MB 1 33 LEU MD2 . . 7.000 4.327 3.856 4.580 . 0 0 "[ . 1 . ]" 1
251 1 29 ALA O 1 33 LEU H . . 1.800 2.336 2.115 2.498 0.698 2 10 "[ + ** ****- **]" 1
252 1 29 ALA O 1 33 LEU N . . 2.700 2.969 2.748 3.143 0.443 2 0 "[ . 1 . ]" 1
253 1 30 LEU H 1 30 LEU HB2 . . 3.300 2.165 2.050 2.363 . 0 0 "[ . 1 . ]" 1
254 1 30 LEU H 1 30 LEU HG . . 5.000 4.203 3.819 4.424 . 0 0 "[ . 1 . ]" 1
255 1 30 LEU H 1 31 CYS H . . 2.800 2.639 2.574 2.737 . 0 0 "[ . 1 . ]" 1
256 1 30 LEU H 1 32 LYS H . . 5.000 4.046 3.965 4.113 . 0 0 "[ . 1 . ]" 1
257 1 30 LEU H 1 33 LEU H . . 5.000 4.799 4.725 4.886 . 0 0 "[ . 1 . ]" 1
258 1 30 LEU HA 1 30 LEU MD1 . . 4.300 3.305 2.921 3.631 . 0 0 "[ . 1 . ]" 1
259 1 30 LEU HA 1 30 LEU MD2 . . 4.300 3.328 2.838 3.612 . 0 0 "[ . 1 . ]" 1
260 1 30 LEU HA 1 30 LEU HG . . 2.800 2.228 2.135 2.372 . 0 0 "[ . 1 . ]" 1
261 1 30 LEU HA 1 31 CYS H . . 5.000 3.524 3.492 3.551 . 0 0 "[ . 1 . ]" 1
262 1 30 LEU HA 1 33 LEU H . . 5.000 3.338 3.282 3.392 . 0 0 "[ . 1 . ]" 1
263 1 30 LEU HA 1 33 LEU HB2 . . 3.300 3.133 2.974 3.300 0.000 16 0 "[ . 1 . ]" 1
264 1 30 LEU HA 1 33 LEU HB3 . . 3.300 3.219 3.111 3.297 . 0 0 "[ . 1 . ]" 1
265 1 30 LEU HA 1 34 VAL H . . 5.000 3.391 3.356 3.430 . 0 0 "[ . 1 . ]" 1
266 1 30 LEU HB3 1 31 CYS H . . 3.300 3.182 3.032 3.303 0.003 9 0 "[ . 1 . ]" 1
267 1 30 LEU MD1 1 34 VAL MG2 . . 7.000 3.483 2.895 3.929 . 0 0 "[ . 1 . ]" 1
268 1 30 LEU MD2 1 31 CYS H . . 6.000 4.356 4.094 4.615 . 0 0 "[ . 1 . ]" 1
269 1 30 LEU O 1 34 VAL H . . 1.800 1.815 1.806 1.823 0.023 1 0 "[ . 1 . ]" 1
270 1 30 LEU O 1 34 VAL N . . 2.700 2.713 2.703 2.719 0.019 1 0 "[ . 1 . ]" 1
271 1 31 CYS H 1 31 CYS HB2 . . 3.300 2.258 2.200 2.324 . 0 0 "[ . 1 . ]" 1
272 1 31 CYS H 1 32 LYS H . . 2.800 2.253 2.241 2.263 . 0 0 "[ . 1 . ]" 1
273 1 31 CYS H 1 33 LEU H . . 5.000 3.670 3.635 3.725 . 0 0 "[ . 1 . ]" 1
274 1 31 CYS HA 1 32 LYS H . . 5.000 3.496 3.481 3.505 . 0 0 "[ . 1 . ]" 1
275 1 31 CYS HA 1 33 LEU H . . 5.000 3.843 3.831 3.854 . 0 0 "[ . 1 . ]" 1
276 1 31 CYS HA 1 34 VAL H . . 5.000 3.518 3.509 3.526 . 0 0 "[ . 1 . ]" 1
277 1 31 CYS HA 1 34 VAL HB . . 3.300 3.341 3.325 3.355 0.055 16 0 "[ . 1 . ]" 1
278 1 31 CYS HA 1 35 GLY H . . 5.000 2.375 2.228 2.451 . 0 0 "[ . 1 . ]" 1
279 1 31 CYS HA 1 35 GLY QA . . 5.000 3.024 2.817 3.125 . 0 0 "[ . 1 . ]" 1
280 1 31 CYS HA 1 36 ARG H . . 5.000 5.012 5.002 5.029 0.029 10 0 "[ . 1 . ]" 1
281 1 31 CYS HA 1 37 HIS H . . 5.000 5.025 5.004 5.061 0.061 6 0 "[ . 1 . ]" 1
282 1 31 CYS HA 1 37 HIS HD2 . . 5.000 3.808 3.530 4.323 . 0 0 "[ . 1 . ]" 1
283 1 31 CYS QB 1 37 HIS HD2 . . 4.300 2.017 1.977 2.242 . 0 0 "[ . 1 . ]" 1
284 1 31 CYS HB2 1 32 LYS H . . 5.000 2.918 2.854 2.978 . 0 0 "[ . 1 . ]" 1
285 1 31 CYS HB3 1 32 LYS H . . 5.000 3.639 3.525 3.727 . 0 0 "[ . 1 . ]" 1
286 1 31 CYS O 1 35 GLY H . . 1.800 2.206 2.168 2.295 0.495 16 0 "[ . 1 . ]" 1
287 1 31 CYS O 1 35 GLY N . . 2.700 2.740 2.730 2.771 0.071 16 0 "[ . 1 . ]" 1
288 1 31 CYS O 1 37 HIS H . . 1.800 2.685 2.611 2.835 1.035 6 16 [-****+**********] 1
289 1 31 CYS O 1 37 HIS N . . 2.800 3.640 3.569 3.785 0.985 6 16 [-****+**********] 1
290 1 32 LYS H 1 32 LYS HB2 . . 3.300 2.408 2.208 2.541 . 0 0 "[ . 1 . ]" 1
291 1 32 LYS H 1 33 LEU H . . 2.800 2.455 2.445 2.462 . 0 0 "[ . 1 . ]" 1
292 1 32 LYS H 1 34 VAL H . . 5.000 4.145 4.124 4.159 . 0 0 "[ . 1 . ]" 1
293 1 32 LYS HA 1 32 LYS QG . . 3.800 2.355 2.152 2.548 . 0 0 "[ . 1 . ]" 1
294 1 32 LYS HA 1 33 LEU H . . 5.000 3.392 3.386 3.409 . 0 0 "[ . 1 . ]" 1
295 1 32 LYS HA 1 34 VAL H . . 5.000 4.923 4.895 4.980 . 0 0 "[ . 1 . ]" 1
296 1 32 LYS HA 1 35 GLY H . . 5.000 4.490 4.451 4.574 . 0 0 "[ . 1 . ]" 1
297 1 32 LYS HB2 1 33 LEU H . . 3.300 3.232 3.195 3.305 0.005 6 0 "[ . 1 . ]" 1
298 1 32 LYS QG 1 33 LEU H . . 5.500 4.295 4.159 4.494 . 0 0 "[ . 1 . ]" 1
299 1 33 LEU H 1 33 LEU HB2 . . 3.300 2.416 2.362 2.458 . 0 0 "[ . 1 . ]" 1
300 1 33 LEU H 1 34 VAL H . . 2.800 2.171 2.168 2.177 . 0 0 "[ . 1 . ]" 1
301 1 33 LEU H 1 35 GLY H . . 5.000 3.409 3.401 3.419 . 0 0 "[ . 1 . ]" 1
302 1 33 LEU HA 1 33 LEU HG . . 2.800 2.588 2.406 2.704 . 0 0 "[ . 1 . ]" 1
303 1 33 LEU HA 1 34 VAL H . . 5.000 3.548 3.546 3.550 . 0 0 "[ . 1 . ]" 1
304 1 33 LEU QB 1 35 GLY H . . 5.500 4.564 4.548 4.577 . 0 0 "[ . 1 . ]" 1
305 1 33 LEU HB3 1 34 VAL H . . 3.300 2.614 2.563 2.681 . 0 0 "[ . 1 . ]" 1
306 1 33 LEU MD1 1 34 VAL H . . 6.000 4.673 4.627 4.766 . 0 0 "[ . 1 . ]" 1
307 1 34 VAL H 1 34 VAL HB . . 3.300 2.555 2.533 2.569 . 0 0 "[ . 1 . ]" 1
308 1 34 VAL H 1 34 VAL MG2 . . 4.300 2.367 2.220 2.496 . 0 0 "[ . 1 . ]" 1
309 1 34 VAL H 1 35 GLY H . . 3.300 2.339 2.333 2.342 . 0 0 "[ . 1 . ]" 1
310 1 34 VAL HA 1 35 GLY H . . 5.000 3.546 3.545 3.548 . 0 0 "[ . 1 . ]" 1
311 1 34 VAL HB 1 35 GLY H . . 5.000 2.564 2.554 2.577 . 0 0 "[ . 1 . ]" 1
312 1 34 VAL MG1 1 35 GLY H . . 4.300 3.528 3.478 3.574 . 0 0 "[ . 1 . ]" 1
313 1 35 GLY QA 1 36 ARG H . . 3.300 2.165 2.146 2.204 . 0 0 "[ . 1 . ]" 1
314 1 35 GLY QA 1 37 HIS H . . 5.500 3.267 3.154 3.308 . 0 0 "[ . 1 . ]" 1
315 1 36 ARG H 1 37 HIS H . . 3.300 2.260 2.202 2.320 . 0 0 "[ . 1 . ]" 1
316 1 36 ARG HA 1 36 ARG HG2 . . 3.300 2.680 2.248 3.104 . 0 0 "[ . 1 . ]" 1
317 1 36 ARG HA 1 36 ARG HG3 . . 3.300 2.622 2.101 3.138 . 0 0 "[ . 1 . ]" 1
318 1 36 ARG HA 1 37 HIS H . . 5.000 3.008 2.988 3.054 . 0 0 "[ . 1 . ]" 1
319 1 36 ARG QB 1 37 HIS H . . 5.500 3.708 3.662 3.740 . 0 0 "[ . 1 . ]" 1
320 1 37 HIS H 1 37 HIS HB2 . . 3.300 2.568 2.489 2.664 . 0 0 "[ . 1 . ]" 1
321 1 37 HIS H 1 37 HIS HD2 . . 3.300 2.901 2.630 3.268 . 0 0 "[ . 1 . ]" 1
322 1 37 HIS H 1 38 ARG H . . 5.000 3.071 3.001 3.278 . 0 0 "[ . 1 . ]" 1
323 1 37 HIS HA 1 38 ARG H . . 2.800 2.797 2.703 2.835 0.035 1 0 "[ . 1 . ]" 1
324 1 37 HIS HA 1 40 HIS H . . 5.000 3.333 3.213 3.406 . 0 0 "[ . 1 . ]" 1
325 1 37 HIS QB 1 40 HIS HB2 . . 3.800 2.910 2.500 3.074 . 0 0 "[ . 1 . ]" 1
326 1 37 HIS HB3 1 38 ARG H . . 5.000 4.484 4.451 4.517 . 0 0 "[ . 1 . ]" 1
327 1 37 HIS HB3 1 40 HIS H . . 5.000 4.535 4.233 4.686 . 0 0 "[ . 1 . ]" 1
328 1 38 ARG H 1 38 ARG QB . . 3.800 2.407 2.162 2.746 . 0 0 "[ . 1 . ]" 1
329 1 38 ARG H 1 39 ASP H . . 3.300 2.309 2.204 2.387 . 0 0 "[ . 1 . ]" 1
330 1 38 ARG H 1 40 HIS H . . 5.000 3.403 3.327 3.518 . 0 0 "[ . 1 . ]" 1
331 1 38 ARG HA 1 38 ARG QG . . 3.800 2.575 2.005 3.345 . 0 0 "[ . 1 . ]" 1
332 1 38 ARG HA 1 39 ASP H . . 5.000 3.541 3.499 3.562 . 0 0 "[ . 1 . ]" 1
333 1 38 ARG QB 1 39 ASP H . . 5.500 2.723 2.321 3.504 . 0 0 "[ . 1 . ]" 1
334 1 38 ARG QG 1 39 ASP H . . 5.500 3.578 1.913 4.401 . 0 0 "[ . 1 . ]" 1
335 1 39 ASP H 1 40 HIS H . . 2.800 2.458 2.308 2.536 . 0 0 "[ . 1 . ]" 1
336 1 39 ASP HA 1 40 HIS H . . 5.000 3.199 3.183 3.254 . 0 0 "[ . 1 . ]" 1
337 1 40 HIS H 1 40 HIS HB2 . . 3.300 2.351 2.283 2.398 . 0 0 "[ . 1 . ]" 1
338 1 40 HIS H 1 40 HIS HD2 . . 3.300 3.157 2.945 3.300 0.000 2 0 "[ . 1 . ]" 1
339 1 40 HIS H 1 41 GLN H . . 5.000 4.509 4.459 4.559 . 0 0 "[ . 1 . ]" 1
340 1 40 HIS HA 1 41 GLN H . . 2.800 2.446 2.140 2.650 . 0 0 "[ . 1 . ]" 1
341 1 40 HIS QB 1 42 VAL MG1 . . 6.000 3.429 3.307 3.659 . 0 0 "[ . 1 . ]" 1
342 1 40 HIS HB3 1 41 GLN H . . 5.000 2.497 1.949 3.467 . 0 0 "[ . 1 . ]" 1
343 1 41 GLN H 1 41 GLN HB2 . . 3.300 2.311 2.062 2.698 . 0 0 "[ . 1 . ]" 1
344 1 41 GLN HA 1 41 GLN HG2 . . 3.300 3.053 2.550 3.307 0.007 6 0 "[ . 1 . ]" 1
345 1 41 GLN HA 1 41 GLN HG3 . . 4.300 2.416 2.017 3.851 . 0 0 "[ . 1 . ]" 1
346 1 41 GLN HA 1 42 VAL H . . 2.800 2.254 2.229 2.405 . 0 0 "[ . 1 . ]" 1
347 1 41 GLN HB3 1 42 VAL H . . 3.300 3.143 2.848 3.316 0.016 6 0 "[ . 1 . ]" 1
348 1 42 VAL H 1 42 VAL MG2 . . 4.300 2.288 2.190 2.444 . 0 0 "[ . 1 . ]" 1
349 1 42 VAL HA 1 43 ALA H . . 2.800 2.648 2.632 2.671 . 0 0 "[ . 1 . ]" 1
350 1 42 VAL HB 1 43 ALA H . . 5.000 1.949 1.910 1.987 . 0 0 "[ . 1 . ]" 1
351 1 42 VAL MG1 1 43 ALA H . . 6.000 3.553 3.415 3.601 . 0 0 "[ . 1 . ]" 1
352 1 43 ALA HA 1 44 ALA H . . 2.800 2.336 2.141 2.811 0.011 13 0 "[ . 1 . ]" 1
353 1 43 ALA MB 1 44 ALA H . . 4.300 3.188 1.912 3.681 . 0 0 "[ . 1 . ]" 1
354 1 44 ALA HA 1 45 LEU H . . 2.800 2.267 2.143 2.670 . 0 0 "[ . 1 . ]" 1
355 1 44 ALA MB 1 45 LEU H . . 4.300 2.904 2.176 3.552 . 0 0 "[ . 1 . ]" 1
356 1 45 LEU H 1 45 LEU HB2 . . 3.300 2.563 2.055 3.085 . 0 0 "[ . 1 . ]" 1
357 1 45 LEU HA 1 45 LEU HG . . 2.800 2.365 2.113 2.636 . 0 0 "[ . 1 . ]" 1
358 1 45 LEU HA 1 46 SER H . . 2.800 2.361 2.144 2.625 . 0 0 "[ . 1 . ]" 1
359 1 45 LEU MD2 1 46 SER H . . 6.000 3.456 2.239 4.482 . 0 0 "[ . 1 . ]" 1
360 1 45 LEU HG 1 46 SER H . . 3.300 2.683 2.114 3.302 0.002 1 0 "[ . 1 . ]" 1
361 1 46 SER HA 1 47 GLU H . . 2.800 2.319 2.139 2.712 . 0 0 "[ . 1 . ]" 1
362 1 46 SER QB 1 47 GLU H . . 4.300 3.121 2.289 3.895 . 0 0 "[ . 1 . ]" 1
363 1 47 GLU H 1 47 GLU QB . . 3.800 2.585 2.108 2.997 . 0 0 "[ . 1 . ]" 1
stop_
save_