Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
418202 | 2e0h RC | 7330 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2e0h
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 380
_Distance_constraint_stats_list.Viol_count 835
_Distance_constraint_stats_list.Viol_total 4351.400
_Distance_constraint_stats_list.Viol_max 2.261
_Distance_constraint_stats_list.Viol_rms 0.1401
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0286
_Distance_constraint_stats_list.Viol_average_violations_only 0.2606
_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 VAL 0.067 0.057 14 0 "[ . 1 . 2]"
1 2 ARG 5.992 0.351 17 0 "[ . 1 . 2]"
1 3 ASP 26.831 2.261 20 15 "[****.*** * - ** ***+]"
1 4 ALA 0.066 0.021 12 0 "[ . 1 . 2]"
1 5 TYR 2.325 0.203 8 0 "[ . 1 . 2]"
1 6 ILE 3.649 0.631 17 1 "[ . 1 . + 2]"
1 7 ALA 1.306 0.256 2 0 "[ . 1 . 2]"
1 8 GLN 20.964 1.098 11 10 "[* -. ***1+ *.** *2]"
1 9 ASN 4.024 1.098 11 3 "[ . * 1+ .- 2]"
1 10 TYR 1.459 0.435 7 0 "[ . 1 . 2]"
1 11 ASN 10.909 0.593 20 2 "[ - . 1 . +]"
1 12 CYS 7.309 0.494 12 0 "[ . 1 . 2]"
1 13 VAL 1.862 0.869 10 2 "[ . + . - 2]"
1 14 TYR 6.069 0.631 17 1 "[ . 1 . + 2]"
1 15 HIS 0.596 0.103 18 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ARG 1.242 0.204 7 0 "[ . 1 . 2]"
1 19 ASP 2.802 0.323 8 0 "[ . 1 . 2]"
1 20 ALA 6.202 0.430 5 0 "[ . 1 . 2]"
1 21 TYR 0.344 0.204 7 0 "[ . 1 . 2]"
1 22 CYS 0.896 0.107 15 0 "[ . 1 . 2]"
1 23 ASN 9.227 0.430 5 0 "[ . 1 . 2]"
1 24 GLU 17.851 0.741 10 19 "[******-**+ *********]"
1 25 LEU 16.001 0.741 10 19 "[******-**+ *********]"
1 26 CYS 0.644 0.227 5 0 "[ . 1 . 2]"
1 27 THR 0.706 0.040 20 0 "[ . 1 . 2]"
1 28 LYS 5.854 0.832 19 1 "[ . 1 . +2]"
1 29 ASN 4.813 0.832 19 1 "[ . 1 . +2]"
1 30 GLY 2.921 0.213 13 0 "[ . 1 . 2]"
1 31 ALA 0.386 0.052 15 0 "[ . 1 . 2]"
1 32 LYS 1.388 0.144 1 0 "[ . 1 . 2]"
1 33 SER 4.057 0.316 1 0 "[ . 1 . 2]"
1 34 GLY 3.914 0.316 1 0 "[ . 1 . 2]"
1 35 SER 0.015 0.008 2 0 "[ . 1 . 2]"
1 36 CYS 0.015 0.008 2 0 "[ . 1 . 2]"
1 37 PRO 0.041 0.022 1 0 "[ . 1 . 2]"
1 38 TYR 8.338 0.961 20 6 "[ * . * 1* .- * +]"
1 39 LEU 0.126 0.079 18 0 "[ . 1 . 2]"
1 40 GLY 0.055 0.055 12 0 "[ . 1 . 2]"
1 41 GLU 0.055 0.055 12 0 "[ . 1 . 2]"
1 42 HIS 0.067 0.067 8 0 "[ . 1 . 2]"
1 43 LYS 0.282 0.106 11 0 "[ . 1 . 2]"
1 44 PHE 4.433 0.961 20 6 "[ * . * 1* .- * +]"
1 45 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 TYR 1.391 0.203 8 0 "[ . 1 . 2]"
1 48 CYS 8.009 0.544 11 4 "[ .* - *+ . 2]"
1 49 LYS 0.160 0.098 20 0 "[ . 1 . 2]"
1 50 ASP 5.965 0.396 8 0 "[ . 1 . 2]"
1 51 LEU 25.360 2.261 20 15 "[****.*** * - ** ***+]"
1 52 PRO 22.938 1.678 4 19 "[***+****** ******-**]"
1 53 ASP 8.603 0.968 6 5 "[ .+ - 1 * *. * 2]"
1 54 ASN 23.950 1.678 4 19 "[***+****** ******-**]"
1 55 VAL 9.345 0.968 6 5 "[ .+ - 1 * *. * 2]"
1 56 PRO 7.857 0.478 2 0 "[ . 1 . 2]"
1 57 ILE 1.202 0.083 12 0 "[ . 1 . 2]"
1 58 ARG 24.385 1.198 3 20 [**+*****-***********]
1 59 VAL 3.177 0.350 5 0 "[ . 1 . 2]"
1 60 PRO 10.379 0.530 2 20 [*+************-*****]
1 61 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 LYS 7.661 0.593 20 2 "[ - . 1 . +]"
1 63 CYS 20.854 1.198 3 20 [**+*****-***********]
1 64 HIS 1.724 0.435 7 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 VAL HA 1 1 VAL MG1 . . 3.700 2.328 2.170 2.432 . 0 0 "[ . 1 . 2]" 1
2 1 1 VAL HA 1 2 ARG H . . 3.800 2.502 2.183 3.158 . 0 0 "[ . 1 . 2]" 1
3 1 1 VAL HA 1 53 ASP H . . 3.900 3.251 2.647 3.957 0.057 14 0 "[ . 1 . 2]" 1
4 1 1 VAL HB 1 2 ARG H . . 3.500 2.614 2.115 3.433 . 0 0 "[ . 1 . 2]" 1
5 1 1 VAL HB 1 50 ASP HA . . 3.100 2.634 2.307 3.110 0.010 11 0 "[ . 1 . 2]" 1
6 1 1 VAL MG1 1 2 ARG H . . 4.900 3.502 1.946 3.993 . 0 0 "[ . 1 . 2]" 1
7 1 1 VAL MG1 1 50 ASP HA . . 4.900 3.728 2.170 4.088 . 0 0 "[ . 1 . 2]" 1
8 1 1 VAL MG1 1 53 ASP H . . 5.500 3.809 2.448 4.398 . 0 0 "[ . 1 . 2]" 1
9 1 1 VAL MG2 1 2 ARG H . . 5.200 3.672 3.179 4.260 . 0 0 "[ . 1 . 2]" 1
10 1 1 VAL MG2 1 50 ASP HA . . 4.500 3.380 2.332 4.117 . 0 0 "[ . 1 . 2]" 1
11 1 2 ARG H 1 2 ARG HA . . 3.000 2.921 2.854 2.988 . 0 0 "[ . 1 . 2]" 1
12 1 2 ARG H 1 2 ARG HB3 . . 4.200 3.476 2.935 3.666 . 0 0 "[ . 1 . 2]" 1
13 1 2 ARG H 1 2 ARG HG3 . . 4.000 3.284 2.613 4.126 0.126 3 0 "[ . 1 . 2]" 1
14 1 2 ARG H 1 50 ASP HA . . 3.300 3.180 2.586 3.345 0.045 8 0 "[ . 1 . 2]" 1
15 1 2 ARG HB3 1 2 ARG HE . . 4.800 3.991 2.215 4.519 . 0 0 "[ . 1 . 2]" 1
16 1 2 ARG HB3 1 3 ASP H . . 3.900 3.641 2.369 3.924 0.024 15 0 "[ . 1 . 2]" 1
17 1 2 ARG HE 1 2 ARG HG3 . . 3.500 3.450 2.162 3.851 0.351 17 0 "[ . 1 . 2]" 1
18 1 2 ARG HE 1 53 ASP HA . . 3.100 2.868 2.619 3.137 0.037 14 0 "[ . 1 . 2]" 1
19 1 2 ARG HE 1 57 ILE MG . . 4.700 3.544 2.827 3.929 . 0 0 "[ . 1 . 2]" 1
20 1 2 ARG HG3 1 3 ASP H . . 4.200 3.764 2.882 4.548 0.348 3 0 "[ . 1 . 2]" 1
21 1 3 ASP H 1 3 ASP HB3 . . 3.900 3.674 2.891 3.852 . 0 0 "[ . 1 . 2]" 1
22 1 3 ASP HA 1 4 ALA H . . 3.300 2.320 2.220 2.407 . 0 0 "[ . 1 . 2]" 1
23 1 3 ASP HA 1 49 LYS HA . . 3.200 2.436 2.067 2.935 . 0 0 "[ . 1 . 2]" 1
24 1 3 ASP HA 1 50 ASP H . . 3.500 2.855 2.399 3.413 . 0 0 "[ . 1 . 2]" 1
25 1 3 ASP HA 1 51 LEU H . . 5.000 3.103 2.772 3.517 . 0 0 "[ . 1 . 2]" 1
26 1 3 ASP HA 1 51 LEU HB3 . . 3.500 4.767 3.667 5.761 2.261 20 15 "[****.*** * - ** ***+]" 1
27 1 3 ASP HB3 1 4 ALA H . . 4.500 3.071 2.238 4.022 . 0 0 "[ . 1 . 2]" 1
28 1 3 ASP HB3 1 47 TYR QD . . 5.400 3.683 3.114 4.832 . 0 0 "[ . 1 . 2]" 1
29 1 3 ASP HB3 1 47 TYR QE . . 5.200 2.605 2.159 3.718 . 0 0 "[ . 1 . 2]" 1
30 1 4 ALA H 1 47 TYR QD . . 5.800 3.803 2.562 4.360 . 0 0 "[ . 1 . 2]" 1
31 1 4 ALA H 1 47 TYR QE . . 6.000 3.796 3.004 4.169 . 0 0 "[ . 1 . 2]" 1
32 1 4 ALA H 1 48 CYS H . . 3.400 3.270 2.891 3.421 0.021 12 0 "[ . 1 . 2]" 1
33 1 4 ALA HA 1 5 TYR H . . 2.900 2.386 2.067 2.565 . 0 0 "[ . 1 . 2]" 1
34 1 4 ALA HA 1 5 TYR QD . . 5.600 4.286 3.699 4.742 . 0 0 "[ . 1 . 2]" 1
35 1 4 ALA HA 1 47 TYR QD . . 5.500 3.724 3.268 4.306 . 0 0 "[ . 1 . 2]" 1
36 1 4 ALA HA 1 47 TYR QE . . 4.800 2.652 2.227 3.711 . 0 0 "[ . 1 . 2]" 1
37 1 4 ALA MB 1 5 TYR H . . 3.500 2.375 2.087 2.964 . 0 0 "[ . 1 . 2]" 1
38 1 4 ALA MB 1 57 ILE HB . . 4.300 2.584 2.169 3.597 . 0 0 "[ . 1 . 2]" 1
39 1 5 TYR H 1 5 TYR QD . . 5.400 2.849 2.258 3.348 . 0 0 "[ . 1 . 2]" 1
40 1 5 TYR H 1 5 TYR QE . . 6.000 4.704 4.114 5.218 . 0 0 "[ . 1 . 2]" 1
41 1 5 TYR H 1 47 TYR QD . . 5.900 3.683 3.123 4.620 . 0 0 "[ . 1 . 2]" 1
42 1 5 TYR H 1 47 TYR QE . . 6.100 3.627 3.093 4.395 . 0 0 "[ . 1 . 2]" 1
43 1 5 TYR H 1 57 ILE HA . . 4.000 4.030 3.735 4.083 0.083 12 0 "[ . 1 . 2]" 1
44 1 5 TYR H 1 57 ILE HB . . 3.900 3.288 2.379 3.709 . 0 0 "[ . 1 . 2]" 1
45 1 5 TYR H 1 57 ILE MG . . 6.000 3.927 2.858 4.292 . 0 0 "[ . 1 . 2]" 1
46 1 5 TYR H 1 58 ARG H . . 4.700 3.538 3.209 3.832 . 0 0 "[ . 1 . 2]" 1
47 1 5 TYR HA 1 6 ILE H . . 3.200 2.299 2.217 2.429 . 0 0 "[ . 1 . 2]" 1
48 1 5 TYR HA 1 47 TYR HA . . 3.500 2.265 2.133 2.478 . 0 0 "[ . 1 . 2]" 1
49 1 5 TYR HA 1 47 TYR QD . . 5.600 3.165 2.556 4.143 . 0 0 "[ . 1 . 2]" 1
50 1 5 TYR HA 1 47 TYR QE . . 5.900 4.742 4.289 5.114 . 0 0 "[ . 1 . 2]" 1
51 1 5 TYR HA 1 48 CYS H . . 3.500 3.259 2.869 3.535 0.035 2 0 "[ . 1 . 2]" 1
52 1 5 TYR QD 1 13 VAL MG1 . . 7.300 4.321 3.455 5.179 . 0 0 "[ . 1 . 2]" 1
53 1 5 TYR QD 1 42 HIS HB3 . . 6.400 4.506 3.404 6.298 . 0 0 "[ . 1 . 2]" 1
54 1 5 TYR QD 1 45 ALA MB . . 6.400 2.444 2.104 4.551 . 0 0 "[ . 1 . 2]" 1
55 1 5 TYR QD 1 47 TYR HB3 . . 5.600 4.911 4.051 5.390 . 0 0 "[ . 1 . 2]" 1
56 1 5 TYR QD 1 47 TYR QD . . 7.500 3.127 2.532 4.126 . 0 0 "[ . 1 . 2]" 1
57 1 5 TYR QD 1 47 TYR QE . . 8.100 3.714 3.061 4.331 . 0 0 "[ . 1 . 2]" 1
58 1 5 TYR QE 1 37 PRO HB3 . . 6.900 4.956 3.714 6.118 . 0 0 "[ . 1 . 2]" 1
59 1 5 TYR QE 1 41 GLU HB3 . . 6.000 3.458 2.209 4.498 . 0 0 "[ . 1 . 2]" 1
60 1 5 TYR QE 1 42 HIS HB3 . . 6.400 3.881 2.474 5.862 . 0 0 "[ . 1 . 2]" 1
61 1 5 TYR QE 1 42 HIS HD2 . . 6.700 3.920 2.276 4.265 . 0 0 "[ . 1 . 2]" 1
62 1 5 TYR QE 1 45 ALA MB . . 7.100 2.832 2.268 5.159 . 0 0 "[ . 1 . 2]" 1
63 1 5 TYR QE 1 47 TYR HB3 . . 5.100 4.803 3.988 5.303 0.203 8 0 "[ . 1 . 2]" 1
64 1 5 TYR QE 1 47 TYR QD . . 7.600 3.263 2.391 3.841 . 0 0 "[ . 1 . 2]" 1
65 1 5 TYR QE 1 47 TYR QE . . 8.300 3.613 2.861 4.531 . 0 0 "[ . 1 . 2]" 1
66 1 6 ILE H 1 6 ILE HB . . 3.400 2.475 2.353 2.556 . 0 0 "[ . 1 . 2]" 1
67 1 6 ILE H 1 6 ILE MD . . 5.100 4.298 4.276 4.320 . 0 0 "[ . 1 . 2]" 1
68 1 6 ILE H 1 6 ILE MG . . 3.900 2.099 1.936 2.286 . 0 0 "[ . 1 . 2]" 1
69 1 6 ILE H 1 47 TYR HA . . 4.500 3.359 2.792 3.737 . 0 0 "[ . 1 . 2]" 1
70 1 6 ILE HA 1 7 ALA H . . 3.300 2.267 2.220 2.324 . 0 0 "[ . 1 . 2]" 1
71 1 6 ILE HB 1 7 ALA H . . 4.600 4.090 4.011 4.152 . 0 0 "[ . 1 . 2]" 1
72 1 6 ILE MD 1 7 ALA H . . 4.800 4.000 3.888 4.030 . 0 0 "[ . 1 . 2]" 1
73 1 6 ILE MD 1 14 TYR QD . . 7.700 4.051 3.395 5.006 . 0 0 "[ . 1 . 2]" 1
74 1 6 ILE MD 1 14 TYR QE . . 6.900 2.828 2.273 3.776 . 0 0 "[ . 1 . 2]" 1
75 1 6 ILE MD 1 25 LEU MD1 . . 4.800 4.080 3.350 4.236 . 0 0 "[ . 1 . 2]" 1
76 1 6 ILE MD 1 25 LEU MD2 . . 6.100 2.209 1.989 3.154 . 0 0 "[ . 1 . 2]" 1
77 1 6 ILE MD 1 29 ASN QD . . 4.300 3.172 2.779 3.367 . 0 0 "[ . 1 . 2]" 1
78 1 6 ILE HG13 1 7 ALA H . . 3.300 2.571 2.347 2.851 . 0 0 "[ . 1 . 2]" 1
79 1 6 ILE HG13 1 14 TYR QD . . 5.500 5.622 4.828 6.131 0.631 17 1 "[ . 1 . + 2]" 1
80 1 6 ILE HG13 1 14 TYR QE . . 4.900 4.063 3.738 4.807 . 0 0 "[ . 1 . 2]" 1
81 1 6 ILE MG 1 7 ALA H . . 6.000 3.752 3.612 3.969 . 0 0 "[ . 1 . 2]" 1
82 1 6 ILE MG 1 14 TYR QD . . 6.200 2.406 2.155 2.872 . 0 0 "[ . 1 . 2]" 1
83 1 6 ILE MG 1 14 TYR QE . . 6.600 2.584 2.188 3.360 . 0 0 "[ . 1 . 2]" 1
84 1 6 ILE MG 1 25 LEU MD1 . . 5.700 3.945 3.787 3.982 . 0 0 "[ . 1 . 2]" 1
85 1 6 ILE MG 1 25 LEU MD2 . . 5.600 2.474 2.198 2.851 . 0 0 "[ . 1 . 2]" 1
86 1 7 ALA H 1 7 ALA MB . . 3.500 2.538 2.366 2.742 . 0 0 "[ . 1 . 2]" 1
87 1 7 ALA H 1 14 TYR QE . . 6.300 4.356 3.237 5.246 . 0 0 "[ . 1 . 2]" 1
88 1 7 ALA H 1 51 LEU QD . . 4.900 3.886 3.269 4.552 . 0 0 "[ . 1 . 2]" 1
89 1 7 ALA H 1 55 VAL MG1 . . 5.100 3.575 2.982 5.128 0.028 4 0 "[ . 1 . 2]" 1
90 1 7 ALA H 1 57 ILE HA . . 4.300 4.102 3.180 4.381 0.081 17 0 "[ . 1 . 2]" 1
91 1 7 ALA H 1 58 ARG H . . 4.600 4.601 4.414 4.856 0.256 2 0 "[ . 1 . 2]" 1
92 1 7 ALA HA 1 8 GLN H . . 3.100 2.280 2.176 2.447 . 0 0 "[ . 1 . 2]" 1
93 1 7 ALA HA 1 13 VAL HA . . 4.200 2.973 2.526 3.706 . 0 0 "[ . 1 . 2]" 1
94 1 7 ALA HA 1 14 TYR QD . . 5.900 4.542 3.718 5.266 . 0 0 "[ . 1 . 2]" 1
95 1 7 ALA HA 1 14 TYR QE . . 5.700 4.205 2.825 5.009 . 0 0 "[ . 1 . 2]" 1
96 1 7 ALA MB 1 8 GLN H . . 3.500 2.626 2.248 2.929 . 0 0 "[ . 1 . 2]" 1
97 1 7 ALA MB 1 11 ASN H . . 4.200 2.872 2.072 3.347 . 0 0 "[ . 1 . 2]" 1
98 1 7 ALA MB 1 12 CYS H . . 4.700 3.037 2.400 3.625 . 0 0 "[ . 1 . 2]" 1
99 1 7 ALA MB 1 58 ARG H . . 5.800 3.260 2.871 3.796 . 0 0 "[ . 1 . 2]" 1
100 1 8 GLN H 1 8 GLN HG3 . . 3.500 2.978 2.477 3.669 0.169 17 0 "[ . 1 . 2]" 1
101 1 8 GLN H 1 9 ASN H . . 4.700 3.968 2.517 4.524 . 0 0 "[ . 1 . 2]" 1
102 1 8 GLN H 1 12 CYS H . . 3.500 2.918 2.586 3.506 0.006 4 0 "[ . 1 . 2]" 1
103 1 8 GLN H 1 14 TYR QD . . 6.300 5.085 4.474 5.560 . 0 0 "[ . 1 . 2]" 1
104 1 8 GLN HA 1 9 ASN H . . 3.800 2.772 2.397 3.572 . 0 0 "[ . 1 . 2]" 1
105 1 8 GLN HB3 1 9 ASN H . . 4.300 3.351 2.239 3.763 . 0 0 "[ . 1 . 2]" 1
106 1 8 GLN HB3 1 14 TYR QE . . 5.100 3.385 2.469 4.724 . 0 0 "[ . 1 . 2]" 1
107 1 8 GLN HE21 1 8 GLN HG3 . . 3.500 2.914 2.359 3.512 0.012 8 0 "[ . 1 . 2]" 1
108 1 8 GLN HE21 1 12 CYS H . . 4.700 4.972 4.091 5.194 0.494 12 0 "[ . 1 . 2]" 1
109 1 8 GLN HE21 1 14 TYR HA . . 3.200 2.919 2.528 3.535 0.335 17 0 "[ . 1 . 2]" 1
110 1 8 GLN HE22 1 8 GLN HG3 . . 3.400 3.787 3.577 4.121 0.721 1 7 "[+ -. **1 *. * *2]" 1
111 1 8 GLN HE22 1 14 TYR HA . . 3.500 2.809 2.103 3.473 . 0 0 "[ . 1 . 2]" 1
112 1 8 GLN HE22 1 14 TYR QD . . 6.000 3.408 2.774 4.562 . 0 0 "[ . 1 . 2]" 1
113 1 8 GLN HG3 1 9 ASN H . . 3.800 3.475 2.158 4.898 1.098 11 3 "[ . * 1+ .- 2]" 1
114 1 9 ASN H 1 9 ASN QD . . 4.400 3.738 2.493 4.561 0.161 10 0 "[ . 1 . 2]" 1
115 1 9 ASN HA 1 10 TYR H . . 4.600 3.655 3.616 3.704 . 0 0 "[ . 1 . 2]" 1
116 1 9 ASN HA 1 10 TYR HA . . 2.500 2.049 2.023 2.092 . 0 0 "[ . 1 . 2]" 1
117 1 10 TYR H 1 10 TYR HB3 . . 3.600 3.183 2.738 3.603 0.003 11 0 "[ . 1 . 2]" 1
118 1 10 TYR H 1 10 TYR QD . . 5.500 4.112 3.265 4.423 . 0 0 "[ . 1 . 2]" 1
119 1 10 TYR H 1 11 ASN H . . 4.300 3.962 3.721 4.324 0.024 5 0 "[ . 1 . 2]" 1
120 1 10 TYR H 1 64 HIS H . . 4.600 2.840 2.503 3.213 . 0 0 "[ . 1 . 2]" 1
121 1 10 TYR HA 1 11 ASN H . . 3.500 2.126 2.068 2.179 . 0 0 "[ . 1 . 2]" 1
122 1 10 TYR HB3 1 64 HIS H . . 3.200 2.950 2.136 3.635 0.435 7 0 "[ . 1 . 2]" 1
123 1 10 TYR QD 1 11 ASN H . . 5.400 3.942 3.147 4.432 . 0 0 "[ . 1 . 2]" 1
124 1 10 TYR QD 1 64 HIS HE1 . . 6.400 4.519 3.066 5.724 . 0 0 "[ . 1 . 2]" 1
125 1 11 ASN H 1 11 ASN HA . . 2.900 2.243 2.203 2.292 . 0 0 "[ . 1 . 2]" 1
126 1 11 ASN H 1 11 ASN HB3 . . 3.800 3.939 3.902 3.977 0.177 11 0 "[ . 1 . 2]" 1
127 1 11 ASN H 1 12 CYS H . . 3.300 2.500 2.193 2.764 . 0 0 "[ . 1 . 2]" 1
128 1 11 ASN HA 1 11 ASN HD21 . . 4.800 4.306 3.993 4.457 . 0 0 "[ . 1 . 2]" 1
129 1 11 ASN HA 1 12 CYS H . . 3.800 3.082 2.942 3.194 . 0 0 "[ . 1 . 2]" 1
130 1 11 ASN HB3 1 11 ASN HD21 . . 3.200 2.246 2.166 2.434 . 0 0 "[ . 1 . 2]" 1
131 1 11 ASN HB3 1 11 ASN HD22 . . 4.000 3.521 3.493 3.565 . 0 0 "[ . 1 . 2]" 1
132 1 11 ASN HB3 1 63 CYS HA . . 3.100 2.144 2.054 2.227 . 0 0 "[ . 1 . 2]" 1
133 1 11 ASN HD21 1 59 VAL H . . 3.800 3.873 3.848 3.915 0.115 16 0 "[ . 1 . 2]" 1
134 1 11 ASN HD21 1 59 VAL MG2 . . 4.800 3.354 2.750 5.150 0.350 5 0 "[ . 1 . 2]" 1
135 1 11 ASN HD21 1 62 LYS H . . 3.900 4.190 3.952 4.493 0.593 20 2 "[ - . 1 . +]" 1
136 1 11 ASN HD22 1 59 VAL H . . 3.300 2.383 2.322 2.445 . 0 0 "[ . 1 . 2]" 1
137 1 11 ASN HD22 1 59 VAL MG2 . . 4.300 2.444 1.853 3.993 . 0 0 "[ . 1 . 2]" 1
138 1 12 CYS H 1 12 CYS HB3 . . 3.800 3.670 3.556 3.787 . 0 0 "[ . 1 . 2]" 1
139 1 12 CYS HA 1 13 VAL H . . 3.500 2.235 2.161 2.293 . 0 0 "[ . 1 . 2]" 1
140 1 12 CYS HB3 1 13 VAL H . . 3.800 3.078 2.742 3.353 . 0 0 "[ . 1 . 2]" 1
141 1 13 VAL H 1 13 VAL HB . . 3.900 3.550 2.679 3.676 . 0 0 "[ . 1 . 2]" 1
142 1 13 VAL H 1 13 VAL MG1 . . 4.500 2.545 2.288 3.803 . 0 0 "[ . 1 . 2]" 1
143 1 13 VAL H 1 13 VAL MG2 . . 4.100 2.021 1.899 2.068 . 0 0 "[ . 1 . 2]" 1
144 1 13 VAL HB 1 14 TYR H . . 3.100 2.356 1.981 3.189 0.089 17 0 "[ . 1 . 2]" 1
145 1 13 VAL MG1 1 14 TYR H . . 5.000 3.480 1.832 3.816 . 0 0 "[ . 1 . 2]" 1
146 1 13 VAL MG1 1 58 ARG HB3 . . 4.500 3.905 3.483 5.369 0.869 10 2 "[ . + . - 2]" 1
147 1 13 VAL MG2 1 14 TYR H . . 5.000 3.316 2.657 3.958 . 0 0 "[ . 1 . 2]" 1
148 1 13 VAL MG2 1 45 ALA HA . . 5.900 3.177 2.509 4.130 . 0 0 "[ . 1 . 2]" 1
149 1 14 TYR H 1 14 TYR HB3 . . 3.600 3.655 3.609 3.733 0.133 12 0 "[ . 1 . 2]" 1
150 1 14 TYR HA 1 15 HIS H . . 3.900 2.472 2.196 3.414 . 0 0 "[ . 1 . 2]" 1
151 1 14 TYR HB3 1 21 TYR QE . . 5.300 3.040 2.247 3.940 . 0 0 "[ . 1 . 2]" 1
152 1 14 TYR QD 1 25 LEU MD1 . . 6.400 2.779 2.520 2.998 . 0 0 "[ . 1 . 2]" 1
153 1 14 TYR QD 1 25 LEU MD2 . . 7.300 2.913 2.293 3.566 . 0 0 "[ . 1 . 2]" 1
154 1 14 TYR QE 1 25 LEU MD1 . . 7.000 2.963 2.403 3.439 . 0 0 "[ . 1 . 2]" 1
155 1 14 TYR QE 1 25 LEU MD2 . . 6.800 2.591 2.227 3.039 . 0 0 "[ . 1 . 2]" 1
156 1 15 HIS H 1 15 HIS HB3 . . 3.500 2.916 2.428 3.603 0.103 18 0 "[ . 1 . 2]" 1
157 1 15 HIS HB3 1 16 CYS H . . 4.700 4.299 2.728 4.642 . 0 0 "[ . 1 . 2]" 1
158 1 17 ALA H 1 18 ARG H . . 3.700 2.608 1.955 3.099 . 0 0 "[ . 1 . 2]" 1
159 1 17 ALA MB 1 18 ARG H . . 3.700 2.641 2.309 3.081 . 0 0 "[ . 1 . 2]" 1
160 1 18 ARG H 1 18 ARG HB3 . . 3.700 3.526 3.100 3.892 0.192 10 0 "[ . 1 . 2]" 1
161 1 18 ARG H 1 21 TYR HB3 . . 4.000 2.238 1.939 3.074 . 0 0 "[ . 1 . 2]" 1
162 1 18 ARG HA 1 19 ASP H . . 3.800 2.387 2.245 2.644 . 0 0 "[ . 1 . 2]" 1
163 1 18 ARG HA 1 38 TYR QE . . 6.500 4.250 3.039 5.796 . 0 0 "[ . 1 . 2]" 1
164 1 18 ARG HB3 1 19 ASP H . . 5.000 3.048 2.328 3.635 . 0 0 "[ . 1 . 2]" 1
165 1 18 ARG HB3 1 20 ALA H . . 4.500 2.778 2.302 3.271 . 0 0 "[ . 1 . 2]" 1
166 1 18 ARG HB3 1 21 TYR H . . 3.600 2.648 1.971 3.804 0.204 7 0 "[ . 1 . 2]" 1
167 1 19 ASP H 1 19 ASP HB3 . . 3.200 3.042 2.441 3.523 0.323 8 0 "[ . 1 . 2]" 1
168 1 19 ASP HA 1 22 CYS H . . 4.400 3.553 3.350 3.855 . 0 0 "[ . 1 . 2]" 1
169 1 19 ASP HA 1 36 CYS H . . 3.500 2.625 2.074 3.127 . 0 0 "[ . 1 . 2]" 1
170 1 19 ASP HB3 1 20 ALA H . . 3.800 3.370 2.187 3.819 0.019 5 0 "[ . 1 . 2]" 1
171 1 20 ALA H 1 20 ALA MB . . 3.500 2.239 2.217 2.261 . 0 0 "[ . 1 . 2]" 1
172 1 20 ALA H 1 21 TYR H . . 3.600 2.959 2.762 3.079 . 0 0 "[ . 1 . 2]" 1
173 1 20 ALA HA 1 21 TYR H . . 4.200 3.604 3.569 3.636 . 0 0 "[ . 1 . 2]" 1
174 1 20 ALA HA 1 23 ASN H . . 3.300 3.297 3.184 3.341 0.041 6 0 "[ . 1 . 2]" 1
175 1 20 ALA HA 1 23 ASN HB3 . . 3.600 2.359 2.169 2.754 . 0 0 "[ . 1 . 2]" 1
176 1 20 ALA HA 1 23 ASN QD . . 4.100 4.389 4.061 4.530 0.430 5 0 "[ . 1 . 2]" 1
177 1 20 ALA HA 1 24 GLU H . . 4.200 3.875 3.684 4.058 . 0 0 "[ . 1 . 2]" 1
178 1 20 ALA MB 1 21 TYR H . . 3.500 2.514 2.351 2.696 . 0 0 "[ . 1 . 2]" 1
179 1 21 TYR H 1 21 TYR HB3 . . 3.100 2.356 2.188 2.611 . 0 0 "[ . 1 . 2]" 1
180 1 21 TYR H 1 23 ASN H . . 4.700 4.115 3.910 4.340 . 0 0 "[ . 1 . 2]" 1
181 1 21 TYR HA 1 21 TYR QD . . 4.300 2.966 2.623 3.174 . 0 0 "[ . 1 . 2]" 1
182 1 21 TYR HA 1 21 TYR QE . . 5.500 4.816 4.642 4.953 . 0 0 "[ . 1 . 2]" 1
183 1 21 TYR HA 1 22 CYS H . . 4.000 3.600 3.573 3.623 . 0 0 "[ . 1 . 2]" 1
184 1 21 TYR HA 1 24 GLU HB3 . . 4.100 2.685 2.366 3.020 . 0 0 "[ . 1 . 2]" 1
185 1 21 TYR HA 1 25 LEU H . . 4.200 4.087 3.919 4.250 0.050 8 0 "[ . 1 . 2]" 1
186 1 21 TYR HB3 1 22 CYS H . . 3.700 2.556 2.454 2.670 . 0 0 "[ . 1 . 2]" 1
187 1 21 TYR QD 1 22 CYS H . . 5.300 2.893 2.468 3.433 . 0 0 "[ . 1 . 2]" 1
188 1 21 TYR QD 1 22 CYS HA . . 6.700 3.205 2.809 3.870 . 0 0 "[ . 1 . 2]" 1
189 1 21 TYR QE 1 25 LEU MD1 . . 6.700 3.106 2.468 5.004 . 0 0 "[ . 1 . 2]" 1
190 1 21 TYR QE 1 25 LEU MD2 . . 7.800 4.758 2.512 5.681 . 0 0 "[ . 1 . 2]" 1
191 1 22 CYS H 1 22 CYS HB3 . . 3.600 2.917 2.160 3.630 0.030 7 0 "[ . 1 . 2]" 1
192 1 22 CYS H 1 23 ASN H . . 3.300 2.731 2.527 2.869 . 0 0 "[ . 1 . 2]" 1
193 1 22 CYS HA 1 25 LEU H . . 3.300 3.301 2.958 3.407 0.107 15 0 "[ . 1 . 2]" 1
194 1 22 CYS HA 1 25 LEU HB3 . . 3.100 2.603 2.378 2.804 . 0 0 "[ . 1 . 2]" 1
195 1 22 CYS HA 1 26 CYS H . . 4.100 3.923 3.629 4.094 . 0 0 "[ . 1 . 2]" 1
196 1 22 CYS HB3 1 23 ASN H . . 3.900 3.067 2.583 3.618 . 0 0 "[ . 1 . 2]" 1
197 1 23 ASN H 1 23 ASN HB3 . . 3.700 2.311 2.060 2.660 . 0 0 "[ . 1 . 2]" 1
198 1 23 ASN H 1 23 ASN QD . . 4.500 4.508 4.288 4.726 0.226 10 0 "[ . 1 . 2]" 1
199 1 23 ASN H 1 24 GLU H . . 3.300 2.817 2.684 2.991 . 0 0 "[ . 1 . 2]" 1
200 1 23 ASN H 1 25 LEU H . . 5.000 4.278 4.028 4.451 . 0 0 "[ . 1 . 2]" 1
201 1 23 ASN HA 1 24 GLU H . . 4.100 3.602 3.582 3.634 . 0 0 "[ . 1 . 2]" 1
202 1 23 ASN HA 1 26 CYS H . . 4.900 3.484 3.216 3.858 . 0 0 "[ . 1 . 2]" 1
203 1 23 ASN HA 1 27 THR H . . 4.200 4.062 3.932 4.201 0.001 10 0 "[ . 1 . 2]" 1
204 1 23 ASN HA 1 33 SER HA . . 3.600 3.465 3.011 3.656 0.056 15 0 "[ . 1 . 2]" 1
205 1 23 ASN HA 1 34 GLY H . . 2.800 2.590 2.271 2.832 0.032 16 0 "[ . 1 . 2]" 1
206 1 23 ASN HB3 1 24 GLU H . . 4.200 2.901 2.488 3.424 . 0 0 "[ . 1 . 2]" 1
207 1 23 ASN HB3 1 34 GLY H . . 4.000 3.920 3.511 4.091 0.091 1 0 "[ . 1 . 2]" 1
208 1 23 ASN QD 1 24 GLU HA . . 3.600 3.304 2.942 4.007 0.407 5 0 "[ . 1 . 2]" 1
209 1 23 ASN QD 1 27 THR MG . . 4.500 2.722 2.304 3.076 . 0 0 "[ . 1 . 2]" 1
210 1 24 GLU H 1 24 GLU HB3 . . 3.600 2.344 2.191 2.512 . 0 0 "[ . 1 . 2]" 1
211 1 24 GLU H 1 24 GLU HG3 . . 4.300 4.420 4.269 4.472 0.172 20 0 "[ . 1 . 2]" 1
212 1 24 GLU H 1 25 LEU H . . 3.100 2.836 2.754 2.934 . 0 0 "[ . 1 . 2]" 1
213 1 24 GLU H 1 26 CYS H . . 4.400 4.273 4.099 4.419 0.019 5 0 "[ . 1 . 2]" 1
214 1 24 GLU HA 1 25 LEU H . . 3.900 3.601 3.573 3.636 . 0 0 "[ . 1 . 2]" 1
215 1 24 GLU HA 1 27 THR H . . 3.800 3.616 3.488 3.788 . 0 0 "[ . 1 . 2]" 1
216 1 24 GLU HA 1 27 THR HB . . 4.700 4.687 4.558 4.740 0.040 20 0 "[ . 1 . 2]" 1
217 1 24 GLU HB3 1 25 LEU H . . 4.000 2.487 2.347 2.623 . 0 0 "[ . 1 . 2]" 1
218 1 24 GLU HG3 1 25 LEU H . . 3.600 4.274 3.206 4.341 0.741 10 19 "[******-**+ *********]" 1
219 1 25 LEU H 1 25 LEU HB3 . . 3.500 2.685 2.477 2.792 . 0 0 "[ . 1 . 2]" 1
220 1 25 LEU H 1 25 LEU MD1 . . 5.000 4.111 4.008 4.217 . 0 0 "[ . 1 . 2]" 1
221 1 25 LEU H 1 25 LEU HG . . 4.600 4.354 4.243 4.485 . 0 0 "[ . 1 . 2]" 1
222 1 25 LEU H 1 26 CYS H . . 3.200 2.868 2.700 3.025 . 0 0 "[ . 1 . 2]" 1
223 1 25 LEU H 1 27 THR H . . 4.500 4.486 4.376 4.534 0.034 20 0 "[ . 1 . 2]" 1
224 1 25 LEU HA 1 26 CYS H . . 4.300 3.562 3.520 3.612 . 0 0 "[ . 1 . 2]" 1
225 1 25 LEU HA 1 28 LYS H . . 4.200 3.413 3.249 3.629 . 0 0 "[ . 1 . 2]" 1
226 1 25 LEU HA 1 28 LYS HB3 . . 3.300 3.232 2.729 3.456 0.156 19 0 "[ . 1 . 2]" 1
227 1 25 LEU HB3 1 26 CYS H . . 3.600 2.568 2.235 2.757 . 0 0 "[ . 1 . 2]" 1
228 1 25 LEU MD1 1 26 CYS H . . 5.600 4.750 4.417 4.944 . 0 0 "[ . 1 . 2]" 1
229 1 25 LEU MD2 1 26 CYS H . . 6.000 3.386 3.205 3.920 . 0 0 "[ . 1 . 2]" 1
230 1 25 LEU MD2 1 29 ASN QD . . 4.100 2.311 2.041 3.659 . 0 0 "[ . 1 . 2]" 1
231 1 25 LEU HG 1 26 CYS H . . 4.600 4.475 3.388 4.632 0.032 5 0 "[ . 1 . 2]" 1
232 1 25 LEU HG 1 29 ASN QD . . 3.600 2.562 2.142 3.544 . 0 0 "[ . 1 . 2]" 1
233 1 26 CYS H 1 27 THR H . . 3.600 2.896 2.768 3.014 . 0 0 "[ . 1 . 2]" 1
234 1 26 CYS HA 1 27 THR H . . 4.200 3.638 3.617 3.670 . 0 0 "[ . 1 . 2]" 1
235 1 26 CYS HA 1 29 ASN H . . 3.700 3.370 3.060 3.582 . 0 0 "[ . 1 . 2]" 1
236 1 26 CYS HA 1 29 ASN HB3 . . 4.800 4.401 4.101 4.722 . 0 0 "[ . 1 . 2]" 1
237 1 26 CYS HA 1 29 ASN QD . . 4.000 3.751 3.373 4.227 0.227 5 0 "[ . 1 . 2]" 1
238 1 27 THR H 1 27 THR HB . . 3.800 3.614 3.554 3.673 . 0 0 "[ . 1 . 2]" 1
239 1 27 THR H 1 27 THR MG . . 3.500 2.341 2.187 2.708 . 0 0 "[ . 1 . 2]" 1
240 1 27 THR H 1 28 LYS H . . 3.600 2.741 2.604 2.856 . 0 0 "[ . 1 . 2]" 1
241 1 27 THR H 1 29 ASN H . . 4.100 4.087 3.998 4.130 0.030 18 0 "[ . 1 . 2]" 1
242 1 27 THR HA 1 27 THR MG . . 3.500 2.281 2.195 2.351 . 0 0 "[ . 1 . 2]" 1
243 1 27 THR HA 1 28 LYS H . . 5.000 3.551 3.518 3.589 . 0 0 "[ . 1 . 2]" 1
244 1 27 THR HA 1 29 ASN H . . 4.100 4.018 3.845 4.116 0.016 20 0 "[ . 1 . 2]" 1
245 1 27 THR HA 1 30 GLY H . . 3.900 3.397 2.907 3.840 . 0 0 "[ . 1 . 2]" 1
246 1 27 THR HA 1 31 ALA H . . 3.300 2.675 2.472 2.987 . 0 0 "[ . 1 . 2]" 1
247 1 27 THR HB 1 28 LYS H . . 4.000 3.786 3.488 3.943 . 0 0 "[ . 1 . 2]" 1
248 1 27 THR MG 1 28 LYS H . . 6.000 4.126 4.007 4.226 . 0 0 "[ . 1 . 2]" 1
249 1 27 THR MG 1 31 ALA H . . 5.100 4.178 3.998 4.277 . 0 0 "[ . 1 . 2]" 1
250 1 27 THR MG 1 33 SER H . . 5.100 3.878 3.548 4.057 . 0 0 "[ . 1 . 2]" 1
251 1 27 THR MG 1 34 GLY H . . 5.900 4.649 3.884 4.927 . 0 0 "[ . 1 . 2]" 1
252 1 28 LYS H 1 28 LYS HB3 . . 3.200 3.178 2.834 3.361 0.161 19 0 "[ . 1 . 2]" 1
253 1 28 LYS H 1 29 ASN H . . 3.200 2.632 2.508 2.761 . 0 0 "[ . 1 . 2]" 1
254 1 28 LYS HA 1 29 ASN H . . 3.600 3.542 3.511 3.598 . 0 0 "[ . 1 . 2]" 1
255 1 28 LYS HB3 1 29 ASN H . . 3.900 3.288 2.802 3.730 . 0 0 "[ . 1 . 2]" 1
256 1 28 LYS HB3 1 29 ASN QD . . 2.900 2.941 2.272 3.732 0.832 19 1 "[ . 1 . +2]" 1
257 1 29 ASN H 1 29 ASN HB3 . . 3.800 3.612 3.562 3.668 . 0 0 "[ . 1 . 2]" 1
258 1 29 ASN H 1 29 ASN QD . . 4.100 2.461 2.229 3.000 . 0 0 "[ . 1 . 2]" 1
259 1 29 ASN H 1 30 GLY H . . 3.000 2.476 2.256 2.805 . 0 0 "[ . 1 . 2]" 1
260 1 29 ASN H 1 31 ALA H . . 3.800 3.743 3.415 3.852 0.052 15 0 "[ . 1 . 2]" 1
261 1 29 ASN HB3 1 29 ASN QD . . 3.400 3.314 2.851 3.405 0.005 9 0 "[ . 1 . 2]" 1
262 1 29 ASN HB3 1 30 GLY H . . 4.600 3.827 3.095 4.539 . 0 0 "[ . 1 . 2]" 1
263 1 30 GLY H 1 30 GLY HA2 . . 3.100 2.436 2.251 2.658 . 0 0 "[ . 1 . 2]" 1
264 1 30 GLY H 1 30 GLY HA3 . . 2.800 2.946 2.829 3.013 0.213 13 0 "[ . 1 . 2]" 1
265 1 30 GLY H 1 31 ALA H . . 2.900 2.264 1.970 2.734 . 0 0 "[ . 1 . 2]" 1
266 1 30 GLY HA2 1 31 ALA H . . 3.800 2.870 2.640 3.167 . 0 0 "[ . 1 . 2]" 1
267 1 30 GLY HA3 1 31 ALA H . . 4.200 3.572 3.505 3.626 . 0 0 "[ . 1 . 2]" 1
268 1 31 ALA H 1 31 ALA MB . . 3.500 2.380 2.121 2.672 . 0 0 "[ . 1 . 2]" 1
269 1 31 ALA H 1 51 LEU QD . . 5.000 4.114 3.587 4.790 . 0 0 "[ . 1 . 2]" 1
270 1 31 ALA MB 1 32 LYS H . . 3.500 2.722 2.192 2.975 . 0 0 "[ . 1 . 2]" 1
271 1 31 ALA MB 1 33 SER H . . 3.500 2.847 2.464 2.973 . 0 0 "[ . 1 . 2]" 1
272 1 31 ALA MB 1 48 CYS HA . . 5.200 3.911 3.618 4.377 . 0 0 "[ . 1 . 2]" 1
273 1 32 LYS H 1 32 LYS HB3 . . 3.500 2.489 2.323 2.788 . 0 0 "[ . 1 . 2]" 1
274 1 32 LYS H 1 33 SER H . . 3.000 2.700 2.332 3.025 0.025 20 0 "[ . 1 . 2]" 1
275 1 32 LYS H 1 50 ASP HB3 . . 3.100 2.626 1.972 3.244 0.144 1 0 "[ . 1 . 2]" 1
276 1 32 LYS HA 1 33 SER H . . 3.800 3.540 3.490 3.591 . 0 0 "[ . 1 . 2]" 1
277 1 32 LYS HB3 1 33 SER H . . 4.200 3.808 2.251 4.327 0.127 20 0 "[ . 1 . 2]" 1
278 1 33 SER H 1 33 SER HB3 . . 4.400 3.652 3.275 4.046 . 0 0 "[ . 1 . 2]" 1
279 1 33 SER H 1 34 GLY H . . 5.000 4.339 4.238 4.454 . 0 0 "[ . 1 . 2]" 1
280 1 33 SER H 1 49 LYS H . . 3.300 3.064 2.830 3.398 0.098 20 0 "[ . 1 . 2]" 1
281 1 33 SER HA 1 34 GLY H . . 3.200 2.682 2.399 2.919 . 0 0 "[ . 1 . 2]" 1
282 1 33 SER HB3 1 34 GLY H . . 3.400 3.311 2.357 3.716 0.316 1 0 "[ . 1 . 2]" 1
283 1 34 GLY HA2 1 35 SER H . . 3.500 2.553 2.409 2.715 . 0 0 "[ . 1 . 2]" 1
284 1 34 GLY HA2 1 48 CYS HA . . 3.500 2.345 2.110 2.652 . 0 0 "[ . 1 . 2]" 1
285 1 34 GLY HA2 1 49 LYS H . . 4.000 3.135 2.773 3.491 . 0 0 "[ . 1 . 2]" 1
286 1 34 GLY HA3 1 35 SER H . . 3.600 2.609 2.426 2.850 . 0 0 "[ . 1 . 2]" 1
287 1 34 GLY HA3 1 48 CYS HA . . 3.200 2.597 2.193 3.135 . 0 0 "[ . 1 . 2]" 1
288 1 35 SER H 1 47 TYR H . . 3.700 3.111 2.616 3.517 . 0 0 "[ . 1 . 2]" 1
289 1 35 SER HB3 1 36 CYS H . . 4.100 3.241 2.265 4.108 0.008 2 0 "[ . 1 . 2]" 1
290 1 36 CYS H 1 36 CYS HB3 . . 4.000 3.041 2.306 3.724 . 0 0 "[ . 1 . 2]" 1
291 1 36 CYS HA 1 46 CYS HA . . 3.800 2.385 2.047 2.913 . 0 0 "[ . 1 . 2]" 1
292 1 36 CYS HA 1 47 TYR H . . 4.000 3.056 2.472 3.821 . 0 0 "[ . 1 . 2]" 1
293 1 37 PRO HA 1 38 TYR H . . 3.600 2.202 2.126 2.320 . 0 0 "[ . 1 . 2]" 1
294 1 37 PRO HB3 1 38 TYR H . . 4.400 4.057 3.437 4.422 0.022 1 0 "[ . 1 . 2]" 1
295 1 38 TYR H 1 38 TYR HB3 . . 3.400 3.565 2.953 3.821 0.421 3 0 "[ . 1 . 2]" 1
296 1 38 TYR HA 1 39 LEU H . . 3.800 3.118 2.202 3.644 . 0 0 "[ . 1 . 2]" 1
297 1 38 TYR HA 1 44 PHE HA . . 3.500 2.344 2.149 3.242 . 0 0 "[ . 1 . 2]" 1
298 1 38 TYR HB3 1 39 LEU H . . 3.600 2.973 2.324 3.679 0.079 18 0 "[ . 1 . 2]" 1
299 1 38 TYR QD 1 39 LEU H . . 5.600 4.230 3.353 4.684 . 0 0 "[ . 1 . 2]" 1
300 1 38 TYR QD 1 39 LEU MD1 . . 8.000 5.055 2.867 5.895 . 0 0 "[ . 1 . 2]" 1
301 1 38 TYR QD 1 39 LEU MD2 . . 8.000 4.757 3.385 5.719 . 0 0 "[ . 1 . 2]" 1
302 1 38 TYR QD 1 39 LEU HG . . 5.500 4.634 3.589 5.001 . 0 0 "[ . 1 . 2]" 1
303 1 38 TYR QE 1 44 PHE HB3 . . 5.700 5.447 2.822 6.661 0.961 20 6 "[ * . * 1* .- * +]" 1
304 1 38 TYR QE 1 44 PHE QD . . 7.100 3.489 2.862 3.618 . 0 0 "[ . 1 . 2]" 1
305 1 39 LEU H 1 39 LEU HG . . 3.800 2.923 2.221 3.810 0.010 6 0 "[ . 1 . 2]" 1
306 1 40 GLY HA2 1 41 GLU H . . 3.500 2.938 2.504 3.555 0.055 12 0 "[ . 1 . 2]" 1
307 1 40 GLY HA3 1 41 GLU H . . 3.900 2.399 2.174 2.750 . 0 0 "[ . 1 . 2]" 1
308 1 41 GLU H 1 41 GLU HB3 . . 3.700 3.352 2.560 3.632 . 0 0 "[ . 1 . 2]" 1
309 1 41 GLU H 1 42 HIS H . . 4.700 3.820 2.787 4.618 . 0 0 "[ . 1 . 2]" 1
310 1 41 GLU HA 1 42 HIS H . . 3.800 2.743 2.090 3.596 . 0 0 "[ . 1 . 2]" 1
311 1 42 HIS H 1 42 HIS HB3 . . 4.200 3.593 2.632 4.082 . 0 0 "[ . 1 . 2]" 1
312 1 42 HIS H 1 43 LYS H . . 4.400 2.782 1.818 3.322 . 0 0 "[ . 1 . 2]" 1
313 1 42 HIS HA 1 43 LYS H . . 4.100 3.007 2.613 3.576 . 0 0 "[ . 1 . 2]" 1
314 1 42 HIS HB3 1 42 HIS HD2 . . 3.700 3.227 2.526 3.767 0.067 8 0 "[ . 1 . 2]" 1
315 1 43 LYS H 1 43 LYS HB3 . . 3.900 3.435 2.399 4.006 0.106 11 0 "[ . 1 . 2]" 1
316 1 44 PHE HB3 1 45 ALA H . . 5.000 4.319 3.636 4.524 . 0 0 "[ . 1 . 2]" 1
317 1 45 ALA HA 1 46 CYS H . . 3.600 2.481 2.231 2.858 . 0 0 "[ . 1 . 2]" 1
318 1 45 ALA MB 1 46 CYS H . . 3.800 2.337 2.001 2.828 . 0 0 "[ . 1 . 2]" 1
319 1 46 CYS HA 1 47 TYR H . . 2.900 2.183 2.078 2.309 . 0 0 "[ . 1 . 2]" 1
320 1 47 TYR H 1 47 TYR HB3 . . 3.500 2.711 2.431 3.285 . 0 0 "[ . 1 . 2]" 1
321 1 47 TYR QD 1 48 CYS H . . 5.400 3.626 2.330 4.112 . 0 0 "[ . 1 . 2]" 1
322 1 48 CYS H 1 48 CYS HB3 . . 3.200 3.498 2.485 3.744 0.544 11 4 "[ .* - *+ . 2]" 1
323 1 48 CYS HA 1 49 LYS H . . 3.000 2.267 2.169 2.375 . 0 0 "[ . 1 . 2]" 1
324 1 48 CYS HB3 1 49 LYS H . . 3.800 2.766 2.499 3.653 . 0 0 "[ . 1 . 2]" 1
325 1 49 LYS H 1 49 LYS HB3 . . 3.900 3.625 2.748 3.888 . 0 0 "[ . 1 . 2]" 1
326 1 49 LYS HA 1 50 ASP H . . 4.000 2.294 2.084 3.238 . 0 0 "[ . 1 . 2]" 1
327 1 49 LYS HB3 1 50 ASP H . . 4.600 3.219 2.645 4.509 . 0 0 "[ . 1 . 2]" 1
328 1 50 ASP H 1 50 ASP HA . . 3.000 2.329 2.207 2.952 . 0 0 "[ . 1 . 2]" 1
329 1 50 ASP H 1 50 ASP HB3 . . 3.700 3.859 2.785 4.096 0.396 8 0 "[ . 1 . 2]" 1
330 1 50 ASP H 1 51 LEU H . . 3.500 2.736 2.168 3.096 . 0 0 "[ . 1 . 2]" 1
331 1 50 ASP HA 1 51 LEU H . . 3.800 2.703 2.542 2.894 . 0 0 "[ . 1 . 2]" 1
332 1 51 LEU H 1 51 LEU HB3 . . 3.700 3.018 2.378 3.631 . 0 0 "[ . 1 . 2]" 1
333 1 51 LEU H 1 51 LEU QD . . 4.500 3.458 2.081 3.868 . 0 0 "[ . 1 . 2]" 1
334 1 51 LEU H 1 51 LEU HG . . 4.500 3.888 2.679 4.516 0.016 15 0 "[ . 1 . 2]" 1
335 1 51 LEU HA 1 52 PRO HD3 . . 2.700 2.554 2.228 2.665 . 0 0 "[ . 1 . 2]" 1
336 1 52 PRO HA 1 53 ASP H . . 3.400 2.234 2.120 2.329 . 0 0 "[ . 1 . 2]" 1
337 1 52 PRO HB3 1 53 ASP H . . 4.600 3.826 3.457 4.125 . 0 0 "[ . 1 . 2]" 1
338 1 52 PRO HB3 1 54 ASN H . . 3.600 4.737 3.403 5.278 1.678 4 19 "[***+****** ******-**]" 1
339 1 53 ASP H 1 53 ASP HB3 . . 3.600 2.706 2.256 3.506 . 0 0 "[ . 1 . 2]" 1
340 1 53 ASP H 1 54 ASN H . . 3.400 2.947 2.560 3.345 . 0 0 "[ . 1 . 2]" 1
341 1 53 ASP HA 1 54 ASN H . . 3.800 3.492 3.439 3.546 . 0 0 "[ . 1 . 2]" 1
342 1 53 ASP HA 1 55 VAL H . . 4.700 3.966 3.749 4.747 0.047 6 0 "[ . 1 . 2]" 1
343 1 53 ASP HB3 1 54 ASN H . . 4.000 3.180 2.808 3.735 . 0 0 "[ . 1 . 2]" 1
344 1 53 ASP HB3 1 55 VAL H . . 5.000 5.420 5.185 5.968 0.968 6 5 "[ .+ - 1 * *. * 2]" 1
345 1 54 ASN H 1 54 ASN HB3 . . 3.700 2.697 2.476 3.621 . 0 0 "[ . 1 . 2]" 1
346 1 54 ASN H 1 55 VAL H . . 3.100 2.971 2.734 3.124 0.024 18 0 "[ . 1 . 2]" 1
347 1 54 ASN HA 1 55 VAL H . . 3.900 3.590 3.522 3.610 . 0 0 "[ . 1 . 2]" 1
348 1 54 ASN HB3 1 54 ASN HD21 . . 3.500 2.438 2.242 3.472 . 0 0 "[ . 1 . 2]" 1
349 1 54 ASN HB3 1 54 ASN HD22 . . 3.900 3.586 3.512 3.992 0.092 20 0 "[ . 1 . 2]" 1
350 1 54 ASN HB3 1 55 VAL H . . 4.500 3.138 2.671 4.264 . 0 0 "[ . 1 . 2]" 1
351 1 54 ASN HD21 1 55 VAL MG2 . . 5.300 3.473 2.200 6.148 0.848 6 1 "[ .+ 1 . 2]" 1
352 1 55 VAL H 1 55 VAL HB . . 2.800 2.503 2.304 2.618 . 0 0 "[ . 1 . 2]" 1
353 1 55 VAL H 1 55 VAL MG1 . . 4.800 3.505 2.237 3.840 . 0 0 "[ . 1 . 2]" 1
354 1 55 VAL H 1 55 VAL MG2 . . 4.500 2.585 2.062 3.852 . 0 0 "[ . 1 . 2]" 1
355 1 55 VAL HA 1 56 PRO HD3 . . 2.800 2.450 2.310 2.652 . 0 0 "[ . 1 . 2]" 1
356 1 56 PRO HA 1 56 PRO HD3 . . 3.100 3.491 3.285 3.578 0.478 2 0 "[ . 1 . 2]" 1
357 1 56 PRO HA 1 57 ILE H . . 2.700 2.329 2.144 2.736 0.036 11 0 "[ . 1 . 2]" 1
358 1 56 PRO HB3 1 57 ILE H . . 4.600 3.642 3.233 4.426 . 0 0 "[ . 1 . 2]" 1
359 1 57 ILE H 1 57 ILE MD . . 4.500 3.163 1.844 3.754 . 0 0 "[ . 1 . 2]" 1
360 1 57 ILE H 1 57 ILE HG13 . . 3.900 3.222 2.107 3.926 0.026 2 0 "[ . 1 . 2]" 1
361 1 57 ILE H 1 57 ILE MG . . 4.000 2.453 2.014 2.999 . 0 0 "[ . 1 . 2]" 1
362 1 57 ILE HB 1 58 ARG H . . 3.400 2.844 2.569 3.067 . 0 0 "[ . 1 . 2]" 1
363 1 57 ILE MD 1 58 ARG H . . 6.000 4.262 3.248 4.757 . 0 0 "[ . 1 . 2]" 1
364 1 57 ILE MG 1 58 ARG H . . 5.400 3.992 3.884 4.133 . 0 0 "[ . 1 . 2]" 1
365 1 58 ARG H 1 58 ARG HB3 . . 3.500 2.699 2.330 2.885 . 0 0 "[ . 1 . 2]" 1
366 1 58 ARG HA 1 59 VAL H . . 2.900 2.310 2.253 2.417 . 0 0 "[ . 1 . 2]" 1
367 1 58 ARG HB3 1 59 VAL H . . 4.400 4.406 4.124 4.628 0.228 15 0 "[ . 1 . 2]" 1
368 1 58 ARG HE 1 63 CYS HB3 . . 3.400 4.438 4.173 4.598 1.198 3 20 [**+*****-***********] 1
369 1 59 VAL H 1 59 VAL HB . . 4.200 3.393 2.038 3.808 . 0 0 "[ . 1 . 2]" 1
370 1 59 VAL H 1 59 VAL MG1 . . 4.100 2.664 2.264 3.528 . 0 0 "[ . 1 . 2]" 1
371 1 59 VAL H 1 59 VAL MG2 . . 3.600 2.288 2.105 2.701 . 0 0 "[ . 1 . 2]" 1
372 1 60 PRO HA 1 60 PRO HG3 . . 3.600 4.119 4.101 4.130 0.530 2 20 [*+************-*****] 1
373 1 60 PRO HA 1 61 GLY H . . 3.000 2.529 2.400 2.667 . 0 0 "[ . 1 . 2]" 1
374 1 61 GLY HA2 1 62 LYS H . . 4.300 3.053 2.865 3.415 . 0 0 "[ . 1 . 2]" 1
375 1 61 GLY HA3 1 62 LYS H . . 3.800 2.238 2.149 2.384 . 0 0 "[ . 1 . 2]" 1
376 1 62 LYS H 1 62 LYS HB3 . . 3.400 3.143 2.312 3.590 0.190 18 0 "[ . 1 . 2]" 1
377 1 62 LYS HA 1 63 CYS H . . 3.700 2.487 2.177 2.966 . 0 0 "[ . 1 . 2]" 1
378 1 63 CYS H 1 63 CYS HB3 . . 3.000 2.841 2.647 3.052 0.052 15 0 "[ . 1 . 2]" 1
379 1 63 CYS HA 1 64 HIS H . . 2.900 2.362 2.262 2.485 . 0 0 "[ . 1 . 2]" 1
380 1 64 HIS H 1 64 HIS HD2 . . 3.900 3.384 2.252 3.954 0.054 11 0 "[ . 1 . 2]" 1
stop_
save_