NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
395139 |
1roo   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1roo
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 390
_Distance_constraint_stats_list.Viol_count 1183
_Distance_constraint_stats_list.Viol_total 1995.564
_Distance_constraint_stats_list.Viol_max 1.433
_Distance_constraint_stats_list.Viol_rms 0.0742
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0128
_Distance_constraint_stats_list.Viol_average_violations_only 0.0843
_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 ARG 0.055 0.055 8 0 "[ . 1 . 2]"
1 2 SER 0.063 0.055 8 0 "[ . 1 . 2]"
1 3 CYS 0.204 0.039 3 0 "[ . 1 . 2]"
1 4 ILE 1.179 0.097 1 0 "[ . 1 . 2]"
1 5 ASP 3.513 0.153 19 0 "[ . 1 . 2]"
1 6 THR 0.989 0.119 16 0 "[ . 1 . 2]"
1 7 ILE 0.517 0.119 16 0 "[ . 1 . 2]"
1 8 PRO 5.557 0.174 5 0 "[ . 1 . 2]"
1 9 LYS 3.499 0.323 16 0 "[ . 1 . 2]"
1 10 SER 4.300 0.174 5 0 "[ . 1 . 2]"
1 11 ARG 1.920 0.088 9 0 "[ . 1 . 2]"
1 12 CYS 4.538 0.323 16 0 "[ . 1 . 2]"
1 13 THR 2.601 0.122 19 0 "[ . 1 . 2]"
1 14 ALA 1.790 0.096 10 0 "[ . 1 . 2]"
1 15 PHE 3.661 0.409 11 0 "[ . 1 . 2]"
1 16 GLN 2.141 0.110 5 0 "[ . 1 . 2]"
1 17 CYS 3.103 0.409 11 0 "[ . 1 . 2]"
1 18 LYS 1.557 0.102 8 0 "[ . 1 . 2]"
1 19 HIS 8.995 0.349 18 0 "[ . 1 . 2]"
1 20 SER 3.383 0.390 8 0 "[ . 1 . 2]"
1 21 MET 1.874 0.081 10 0 "[ . 1 . 2]"
1 22 LYS 1.429 0.077 2 0 "[ . 1 . 2]"
1 23 TYR 4.911 0.390 8 0 "[ . 1 . 2]"
1 24 ARG 2.081 0.098 12 0 "[ . 1 . 2]"
1 25 LEU 4.494 0.155 10 0 "[ . 1 . 2]"
1 26 SER 1.885 0.113 6 0 "[ . 1 . 2]"
1 27 PHE 0.487 0.058 17 0 "[ . 1 . 2]"
1 28 CYS 19.466 1.186 6 16 "[** **+ ****-**.** **]"
1 29 ARG 15.348 1.255 2 7 "[ +- . * *1 * ** 2]"
1 30 LYS 2.120 0.122 20 0 "[ . 1 . 2]"
1 31 THR 18.394 1.433 8 9 "[* . + ** **. *- *]"
1 32 CYS 1.711 0.122 20 0 "[ . 1 . 2]"
1 33 GLY 20.271 1.186 6 16 "[** **+ ****-**.** **]"
1 34 THR 6.961 0.455 6 0 "[ . 1 . 2]"
1 35 CYS 21.829 1.433 8 16 "[*** . *+*********- *]"
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 ARG QG 1 2 SER H 0.000 . 6.900 3.844 1.725 4.502 0.055 8 0 "[ . 1 . 2]" 1
2 1 2 SER HA 1 3 CYS H 0.000 . 2.870 2.372 2.115 2.878 0.008 8 0 "[ . 1 . 2]" 1
3 1 2 SER QB 1 4 ILE MG 0.000 . 6.910 3.544 2.657 4.839 . 0 0 "[ . 1 . 2]" 1
4 1 3 CYS CB 1 35 CYS SG 0.000 3.000 3.100 3.073 3.015 3.121 0.021 19 0 "[ . 1 . 2]" 1
5 1 3 CYS H 1 4 ILE H 0.000 . 5.100 4.315 3.782 4.548 . 0 0 "[ . 1 . 2]" 1
6 1 3 CYS H 1 4 ILE MG 0.000 . 6.030 3.773 2.991 4.835 . 0 0 "[ . 1 . 2]" 1
7 1 3 CYS HA 1 4 ILE H 0.000 . 3.250 2.297 2.095 2.829 . 0 0 "[ . 1 . 2]" 1
8 1 3 CYS SG 1 35 CYS CB 0.000 3.000 3.100 3.091 3.025 3.139 0.039 3 0 "[ . 1 . 2]" 1
9 1 3 CYS SG 1 35 CYS SG 0.000 . 2.100 2.024 2.020 2.030 . 0 0 "[ . 1 . 2]" 1
10 1 4 ILE H 1 4 ILE HG12 0.000 . 3.740 2.560 2.252 3.770 0.030 3 0 "[ . 1 . 2]" 1
11 1 4 ILE H 1 4 ILE QG 0.000 . 3.550 2.332 2.171 2.657 . 0 0 "[ . 1 . 2]" 1
12 1 4 ILE H 1 4 ILE HG13 0.000 . 3.740 3.059 2.184 3.837 0.097 1 0 "[ . 1 . 2]" 1
13 1 4 ILE H 1 5 ASP H 0.000 . 4.260 4.292 4.262 4.324 0.064 3 0 "[ . 1 . 2]" 1
14 1 4 ILE H 1 30 LYS H 0.000 . 4.500 4.271 3.627 4.551 0.051 19 0 "[ . 1 . 2]" 1
15 1 4 ILE HA 1 5 ASP H 0.000 . 2.690 2.424 2.079 2.724 0.034 9 0 "[ . 1 . 2]" 1
16 1 4 ILE HA 1 30 LYS QB 0.000 . 4.470 2.269 2.157 2.446 . 0 0 "[ . 1 . 2]" 1
17 1 4 ILE HA 1 30 LYS QD 0.000 . 6.900 5.309 5.050 5.646 . 0 0 "[ . 1 . 2]" 1
18 1 4 ILE HA 1 30 LYS QE 0.000 . 6.900 5.512 4.818 6.210 . 0 0 "[ . 1 . 2]" 1
19 1 4 ILE HA 1 30 LYS QG 0.000 . 4.420 4.070 4.012 4.115 . 0 0 "[ . 1 . 2]" 1
20 1 4 ILE HB 1 5 ASP H 0.000 . 3.290 2.227 1.879 2.666 . 0 0 "[ . 1 . 2]" 1
21 1 4 ILE QG 1 5 ASP H 0.000 . 4.340 3.313 2.651 3.932 . 0 0 "[ . 1 . 2]" 1
22 1 4 ILE HG12 1 5 ASP H 0.000 . 4.700 4.358 3.661 4.717 0.017 6 0 "[ . 1 . 2]" 1
23 1 4 ILE HG13 1 5 ASP H 0.000 . 4.700 3.482 2.697 4.257 . 0 0 "[ . 1 . 2]" 1
24 1 4 ILE MG 1 5 ASP H 0.000 . 4.920 3.634 3.497 3.800 . 0 0 "[ . 1 . 2]" 1
25 1 5 ASP H 1 5 ASP HB2 0.000 . 3.730 3.643 2.493 3.791 0.061 3 0 "[ . 1 . 2]" 1
26 1 5 ASP H 1 5 ASP QB 0.000 . 3.470 2.810 2.306 2.959 . 0 0 "[ . 1 . 2]" 1
27 1 5 ASP H 1 5 ASP HB3 0.000 . 3.730 2.942 2.671 3.097 . 0 0 "[ . 1 . 2]" 1
28 1 5 ASP H 1 6 THR H 0.000 . 4.590 4.438 4.349 4.513 . 0 0 "[ . 1 . 2]" 1
29 1 5 ASP H 1 30 LYS H 0.000 . 4.430 4.295 3.963 4.482 0.052 17 0 "[ . 1 . 2]" 1
30 1 5 ASP H 1 30 LYS QB 0.000 . 5.180 2.597 2.372 2.843 . 0 0 "[ . 1 . 2]" 1
31 1 5 ASP H 1 30 LYS QD 0.000 . 6.200 5.559 5.202 5.620 . 0 0 "[ . 1 . 2]" 1
32 1 5 ASP H 1 30 LYS QG 0.000 . 5.070 3.718 3.600 3.893 . 0 0 "[ . 1 . 2]" 1
33 1 5 ASP HA 1 6 THR H 0.000 . 2.700 2.205 2.100 2.285 . 0 0 "[ . 1 . 2]" 1
34 1 5 ASP HA 1 7 ILE H 0.000 . 3.700 3.646 3.512 3.738 0.038 4 0 "[ . 1 . 2]" 1
35 1 5 ASP HA 1 28 CYS HA 0.000 . 3.060 3.139 3.088 3.213 0.153 19 0 "[ . 1 . 2]" 1
36 1 5 ASP HA 1 29 ARG H 0.000 . 3.870 3.167 2.814 3.649 . 0 0 "[ . 1 . 2]" 1
37 1 5 ASP HA 1 30 LYS H 0.000 . 3.700 3.461 3.041 3.720 0.020 17 0 "[ . 1 . 2]" 1
38 1 5 ASP QB 1 6 THR H 0.000 . 3.820 2.641 2.167 3.462 . 0 0 "[ . 1 . 2]" 1
39 1 5 ASP QB 1 7 ILE H 0.000 . 4.710 2.723 2.440 4.291 . 0 0 "[ . 1 . 2]" 1
40 1 5 ASP QB 1 28 CYS HA 0.000 . 5.510 2.324 1.897 4.416 . 0 0 "[ . 1 . 2]" 1
41 1 5 ASP HB2 1 6 THR H 0.000 . 4.140 2.750 2.190 4.172 0.032 19 0 "[ . 1 . 2]" 1
42 1 5 ASP HB3 1 6 THR H 0.000 . 4.140 3.777 3.389 4.022 . 0 0 "[ . 1 . 2]" 1
43 1 6 THR H 1 7 ILE H 0.000 . 2.800 1.899 1.661 2.031 0.119 16 0 "[ . 1 . 2]" 1
44 1 6 THR H 1 7 ILE MD 0.000 . 5.620 4.548 4.339 4.637 . 0 0 "[ . 1 . 2]" 1
45 1 6 THR H 1 7 ILE QG 0.000 . 4.980 3.511 3.382 3.789 . 0 0 "[ . 1 . 2]" 1
46 1 6 THR H 1 7 ILE MG 0.000 . 6.360 4.387 4.253 4.534 . 0 0 "[ . 1 . 2]" 1
47 1 6 THR H 1 27 PHE HB2 0.000 3.500 1000.000 4.984 4.686 5.147 . 0 0 "[ . 1 . 2]" 1
48 1 6 THR H 1 27 PHE QB 0.000 . 6.880 3.660 3.207 3.869 . 0 0 "[ . 1 . 2]" 1
49 1 6 THR H 1 28 CYS HA 0.000 . 4.520 4.013 3.815 4.160 . 0 0 "[ . 1 . 2]" 1
50 1 6 THR H 1 29 ARG H 0.000 . 4.520 4.538 4.389 4.613 0.093 8 0 "[ . 1 . 2]" 1
51 1 6 THR HA 1 7 ILE H 0.000 . 3.390 3.391 3.353 3.424 0.034 3 0 "[ . 1 . 2]" 1
52 1 6 THR HB 1 7 ILE MG 0.000 . 6.040 3.301 2.592 4.566 . 0 0 "[ . 1 . 2]" 1
53 1 6 THR MG 1 27 PHE QD 0.000 . 9.500 3.615 2.276 5.413 . 0 0 "[ . 1 . 2]" 1
54 1 7 ILE H 1 7 ILE QG 0.000 . 4.230 2.177 2.077 2.272 . 0 0 "[ . 1 . 2]" 1
55 1 7 ILE H 1 7 ILE MG 0.000 . 4.730 3.111 2.934 3.234 . 0 0 "[ . 1 . 2]" 1
56 1 7 ILE H 1 27 PHE QB 0.000 . 6.880 3.259 2.883 3.577 . 0 0 "[ . 1 . 2]" 1
57 1 7 ILE HA 1 7 ILE QG 0.000 . 3.670 3.374 3.351 3.385 . 0 0 "[ . 1 . 2]" 1
58 1 7 ILE HA 1 8 PRO HD2 0.000 . 3.350 3.216 3.017 3.380 0.030 16 0 "[ . 1 . 2]" 1
59 1 7 ILE HA 1 8 PRO QD 0.000 . 3.150 2.146 1.942 2.268 . 0 0 "[ . 1 . 2]" 1
60 1 7 ILE HA 1 8 PRO HD3 0.000 . 3.350 2.181 1.954 2.317 . 0 0 "[ . 1 . 2]" 1
61 1 7 ILE HA 1 9 LYS H 0.000 3.500 1000.000 6.029 5.898 6.149 . 0 0 "[ . 1 . 2]" 1
62 1 7 ILE HA 1 10 SER H 0.000 3.500 1000.000 5.241 4.934 5.574 . 0 0 "[ . 1 . 2]" 1
63 1 7 ILE HB 1 10 SER H 0.000 3.500 1000.000 4.651 4.292 4.994 . 0 0 "[ . 1 . 2]" 1
64 1 7 ILE MD 1 8 PRO HB2 0.000 . 6.320 5.060 4.890 5.114 . 0 0 "[ . 1 . 2]" 1
65 1 7 ILE MD 1 8 PRO QD 0.000 . 6.430 3.358 3.277 3.466 . 0 0 "[ . 1 . 2]" 1
66 1 7 ILE MD 1 8 PRO QG 0.000 . 6.400 4.597 4.511 4.658 . 0 0 "[ . 1 . 2]" 1
67 1 7 ILE MD 1 11 ARG HB3 0.000 . 5.710 3.270 2.975 3.434 . 0 0 "[ . 1 . 2]" 1
68 1 7 ILE MD 1 11 ARG HD2 0.000 . 6.080 3.888 3.027 4.928 . 0 0 "[ . 1 . 2]" 1
69 1 7 ILE MD 1 11 ARG QD 0.000 . 5.750 2.673 2.111 3.684 . 0 0 "[ . 1 . 2]" 1
70 1 7 ILE MD 1 11 ARG HD3 0.000 . 6.080 2.729 2.130 3.803 . 0 0 "[ . 1 . 2]" 1
71 1 7 ILE MD 1 12 CYS H 0.000 . 7.100 3.690 2.981 4.153 . 0 0 "[ . 1 . 2]" 1
72 1 7 ILE MD 1 23 TYR QE 0.000 . 7.750 3.600 2.067 4.544 . 0 0 "[ . 1 . 2]" 1
73 1 7 ILE MD 1 27 PHE HB2 0.000 . 5.070 2.896 2.577 3.090 . 0 0 "[ . 1 . 2]" 1
74 1 7 ILE MD 1 27 PHE QB 0.000 . 4.780 2.238 2.014 2.413 . 0 0 "[ . 1 . 2]" 1
75 1 7 ILE MD 1 27 PHE HB3 0.000 . 5.070 2.335 2.059 2.589 . 0 0 "[ . 1 . 2]" 1
76 1 7 ILE QG 1 8 PRO QD 0.000 . 5.830 4.309 4.259 4.370 . 0 0 "[ . 1 . 2]" 1
77 1 7 ILE QG 1 11 ARG HB3 0.000 . 5.860 4.483 3.463 5.031 . 0 0 "[ . 1 . 2]" 1
78 1 7 ILE QG 1 27 PHE QB 0.000 . 5.070 2.046 1.938 2.148 . 0 0 "[ . 1 . 2]" 1
79 1 7 ILE MG 1 8 PRO HD2 0.000 . 5.550 4.418 4.167 4.625 . 0 0 "[ . 1 . 2]" 1
80 1 7 ILE MG 1 8 PRO QD 0.000 . 5.200 3.715 3.482 3.844 . 0 0 "[ . 1 . 2]" 1
81 1 7 ILE MG 1 8 PRO HD3 0.000 . 5.550 4.003 3.654 4.177 . 0 0 "[ . 1 . 2]" 1
82 1 7 ILE MG 1 27 PHE HB2 0.000 . 6.800 5.605 5.301 5.654 . 0 0 "[ . 1 . 2]" 1
83 1 7 ILE MG 1 27 PHE QB 0.000 . 6.290 4.115 3.931 4.197 . 0 0 "[ . 1 . 2]" 1
84 1 7 ILE MG 1 27 PHE HB3 0.000 . 6.800 4.233 4.052 4.327 . 0 0 "[ . 1 . 2]" 1
85 1 8 PRO HA 1 9 LYS H 0.000 . 2.800 2.839 2.705 2.881 0.081 7 0 "[ . 1 . 2]" 1
86 1 8 PRO HA 1 10 SER H 0.000 . 4.340 4.269 4.160 4.361 0.021 6 0 "[ . 1 . 2]" 1
87 1 8 PRO HA 1 11 ARG H 0.000 3.500 1000.000 4.768 4.652 4.922 . 0 0 "[ . 1 . 2]" 1
88 1 8 PRO HB2 1 9 LYS H 0.000 . 4.050 1.690 1.616 1.736 0.164 16 0 "[ . 1 . 2]" 1
89 1 8 PRO HB2 1 28 CYS H 0.000 3.500 1000.000 7.646 7.014 8.267 . 0 0 "[ . 1 . 2]" 1
90 1 8 PRO HB3 1 9 LYS H 0.000 . 3.850 3.080 2.563 3.165 . 0 0 "[ . 1 . 2]" 1
91 1 8 PRO HB3 1 10 SER H 0.000 . 4.420 4.554 4.506 4.594 0.174 5 0 "[ . 1 . 2]" 1
92 1 8 PRO HB3 1 28 CYS H 0.000 3.500 1000.000 7.243 6.722 7.922 . 0 0 "[ . 1 . 2]" 1
93 1 8 PRO QD 1 9 LYS QB 0.000 . 4.960 3.879 3.749 3.955 . 0 0 "[ . 1 . 2]" 1
94 1 8 PRO QD 1 11 ARG QD 0.000 . 6.230 4.992 4.893 5.046 . 0 0 "[ . 1 . 2]" 1
95 1 8 PRO HD2 1 9 LYS HB2 0.000 . 6.180 5.047 4.746 5.173 . 0 0 "[ . 1 . 2]" 1
96 1 8 PRO HD2 1 9 LYS HB3 0.000 . 6.180 4.219 4.051 4.345 . 0 0 "[ . 1 . 2]" 1
97 1 8 PRO HD3 1 9 LYS HB2 0.000 . 6.180 6.121 5.965 6.234 0.054 16 0 "[ . 1 . 2]" 1
98 1 8 PRO HD3 1 9 LYS HB3 0.000 . 6.180 5.508 5.344 5.697 . 0 0 "[ . 1 . 2]" 1
99 1 8 PRO QG 1 30 LYS QG 0.000 . 5.990 4.398 4.025 4.651 . 0 0 "[ . 1 . 2]" 1
100 1 9 LYS H 1 9 LYS HA 0.000 . 2.770 2.659 2.541 2.716 . 0 0 "[ . 1 . 2]" 1
101 1 9 LYS H 1 9 LYS HB2 0.000 . 3.580 2.045 1.967 2.152 . 0 0 "[ . 1 . 2]" 1
102 1 9 LYS H 1 9 LYS HB3 0.000 . 3.580 2.643 2.488 2.759 . 0 0 "[ . 1 . 2]" 1
103 1 9 LYS H 1 9 LYS QG 0.000 . 5.090 3.938 3.800 4.005 . 0 0 "[ . 1 . 2]" 1
104 1 9 LYS H 1 12 CYS HB2 0.000 3.500 1000.000 3.617 3.177 3.867 0.323 16 0 "[ . 1 . 2]" 1
105 1 9 LYS H 1 12 CYS HB3 0.000 3.500 1000.000 4.507 4.123 5.076 . 0 0 "[ . 1 . 2]" 1
106 1 9 LYS HA 1 11 ARG H 0.000 3.500 1000.000 4.111 3.729 4.359 . 0 0 "[ . 1 . 2]" 1
107 1 9 LYS HA 1 12 CYS H 0.000 . 3.350 3.114 2.894 3.371 0.021 19 0 "[ . 1 . 2]" 1
108 1 9 LYS HA 1 32 CYS QB 0.000 . 5.230 4.606 4.340 4.774 . 0 0 "[ . 1 . 2]" 1
109 1 9 LYS QB 1 10 SER H 0.000 . 5.230 2.439 2.227 2.840 . 0 0 "[ . 1 . 2]" 1
110 1 9 LYS QG 1 10 SER HA 0.000 . 4.760 4.098 3.927 4.328 . 0 0 "[ . 1 . 2]" 1
111 1 10 SER H 1 11 ARG H 0.000 . 2.980 2.968 2.741 3.036 0.056 5 0 "[ . 1 . 2]" 1
112 1 10 SER H 1 12 CYS H 0.000 . 4.030 3.865 3.706 4.045 0.015 9 0 "[ . 1 . 2]" 1
113 1 10 SER H 1 12 CYS HB2 0.000 3.500 1000.000 4.153 3.886 4.475 . 0 0 "[ . 1 . 2]" 1
114 1 10 SER HA 1 11 ARG QG 0.000 . 4.490 3.994 3.859 4.110 . 0 0 "[ . 1 . 2]" 1
115 1 10 SER HA 1 12 CYS H 0.000 . 3.960 4.020 3.989 4.090 0.130 19 0 "[ . 1 . 2]" 1
116 1 11 ARG H 1 11 ARG HB2 0.000 . 3.760 2.908 2.736 3.061 . 0 0 "[ . 1 . 2]" 1
117 1 11 ARG H 1 11 ARG HB3 0.000 . 3.760 3.824 3.792 3.848 0.088 9 0 "[ . 1 . 2]" 1
118 1 11 ARG H 1 11 ARG QD 0.000 . 5.420 4.156 3.915 4.416 . 0 0 "[ . 1 . 2]" 1
119 1 11 ARG H 1 11 ARG QG 0.000 . 4.520 2.666 2.452 3.007 . 0 0 "[ . 1 . 2]" 1
120 1 11 ARG H 1 12 CYS H 0.000 . 2.600 2.178 1.989 2.365 . 0 0 "[ . 1 . 2]" 1
121 1 11 ARG HA 1 12 CYS H 0.000 . 3.490 2.888 2.734 3.046 . 0 0 "[ . 1 . 2]" 1
122 1 11 ARG HA 1 13 THR H 0.000 3.500 1000.000 5.554 5.284 6.376 . 0 0 "[ . 1 . 2]" 1
123 1 11 ARG HA 1 13 THR MG 0.000 . 5.500 3.869 3.384 4.291 . 0 0 "[ . 1 . 2]" 1
124 1 11 ARG HB2 1 11 ARG HE 0.000 . 4.190 3.210 2.755 3.889 . 0 0 "[ . 1 . 2]" 1
125 1 11 ARG HB2 1 12 CYS H 0.000 . 4.480 4.085 3.818 4.232 . 0 0 "[ . 1 . 2]" 1
126 1 11 ARG HB2 1 23 TYR QE 0.000 . 7.680 3.009 2.005 5.661 . 0 0 "[ . 1 . 2]" 1
127 1 11 ARG HB3 1 11 ARG HE 0.000 . 4.190 2.335 1.865 3.286 . 0 0 "[ . 1 . 2]" 1
128 1 11 ARG HB3 1 12 CYS H 0.000 . 4.480 4.487 4.434 4.508 0.028 11 0 "[ . 1 . 2]" 1
129 1 11 ARG QG 1 12 CYS H 0.000 . 5.750 4.201 4.029 4.354 . 0 0 "[ . 1 . 2]" 1
130 1 12 CYS CB 1 28 CYS SG 0.000 3.000 3.100 3.079 3.063 3.107 0.007 16 0 "[ . 1 . 2]" 1
131 1 12 CYS H 1 12 CYS HB2 0.000 . 3.810 2.558 2.391 2.666 . 0 0 "[ . 1 . 2]" 1
132 1 12 CYS H 1 12 CYS HB3 0.000 . 3.350 3.425 3.394 3.499 0.149 16 0 "[ . 1 . 2]" 1
133 1 12 CYS H 1 13 THR H 0.000 . 4.030 4.048 3.966 4.152 0.122 19 0 "[ . 1 . 2]" 1
134 1 12 CYS HA 1 13 THR H 0.000 . 2.750 2.098 1.999 2.641 . 0 0 "[ . 1 . 2]" 1
135 1 12 CYS HA 1 23 TYR QD 0.000 . 6.510 3.266 2.441 4.542 . 0 0 "[ . 1 . 2]" 1
136 1 12 CYS HB3 1 13 THR H 0.000 . 3.520 3.313 1.968 3.542 0.022 10 0 "[ . 1 . 2]" 1
137 1 12 CYS HB3 1 13 THR MG 0.000 . 4.840 4.045 3.952 4.080 . 0 0 "[ . 1 . 2]" 1
138 1 12 CYS SG 1 28 CYS CB 0.000 3.000 3.100 3.077 2.962 3.128 0.038 5 0 "[ . 1 . 2]" 1
139 1 12 CYS SG 1 28 CYS SG 0.000 . 2.100 2.019 2.015 2.023 . 0 0 "[ . 1 . 2]" 1
140 1 13 THR H 1 13 THR MG 0.000 . 4.720 2.613 2.472 2.758 . 0 0 "[ . 1 . 2]" 1
141 1 13 THR H 1 14 ALA H 0.000 . 4.520 4.278 4.154 4.409 . 0 0 "[ . 1 . 2]" 1
142 1 13 THR H 1 16 GLN H 0.000 . 3.910 2.659 2.275 3.591 . 0 0 "[ . 1 . 2]" 1
143 1 13 THR H 1 16 GLN HB2 0.000 . 4.240 2.053 1.675 3.110 0.105 5 0 "[ . 1 . 2]" 1
144 1 13 THR H 1 16 GLN QB 0.000 . 3.900 1.981 1.670 2.574 0.110 5 0 "[ . 1 . 2]" 1
145 1 13 THR H 1 16 GLN HB3 0.000 . 4.240 3.604 1.857 4.262 0.022 13 0 "[ . 1 . 2]" 1
146 1 13 THR H 1 16 GLN HG2 0.000 . 4.550 4.105 3.066 4.590 0.040 10 0 "[ . 1 . 2]" 1
147 1 13 THR H 1 16 GLN QG 0.000 . 4.280 3.165 2.343 3.635 . 0 0 "[ . 1 . 2]" 1
148 1 13 THR H 1 16 GLN HG3 0.000 . 4.550 3.389 2.416 4.591 0.041 18 0 "[ . 1 . 2]" 1
149 1 13 THR H 1 17 CYS H 0.000 . 4.260 2.781 2.474 3.210 . 0 0 "[ . 1 . 2]" 1
150 1 13 THR H 1 17 CYS HB3 0.000 3.500 1000.000 4.976 3.961 5.503 . 0 0 "[ . 1 . 2]" 1
151 1 13 THR HA 1 14 ALA H 0.000 . 2.710 2.433 2.252 2.642 . 0 0 "[ . 1 . 2]" 1
152 1 13 THR HA 1 14 ALA MB 0.000 . 5.950 4.299 4.177 4.415 . 0 0 "[ . 1 . 2]" 1
153 1 13 THR HA 1 15 PHE H 0.000 . 4.000 4.046 3.917 4.106 0.106 18 0 "[ . 1 . 2]" 1
154 1 13 THR HA 1 16 GLN H 0.000 . 4.780 4.549 4.391 4.652 . 0 0 "[ . 1 . 2]" 1
155 1 13 THR HB 1 14 ALA H 0.000 . 3.460 3.111 2.830 3.422 . 0 0 "[ . 1 . 2]" 1
156 1 13 THR HB 1 15 PHE H 0.000 . 3.730 3.349 3.141 3.583 . 0 0 "[ . 1 . 2]" 1
157 1 13 THR HB 1 16 GLN H 0.000 . 4.300 4.193 3.873 4.322 0.022 2 0 "[ . 1 . 2]" 1
158 1 13 THR HG1 1 15 PHE H 0.000 . 5.210 3.463 2.735 4.138 . 0 0 "[ . 1 . 2]" 1
159 1 13 THR HG1 1 15 PHE QB 0.000 . 5.170 2.782 1.908 3.365 . 0 0 "[ . 1 . 2]" 1
160 1 13 THR HG1 1 16 GLN H 0.000 . 4.400 2.974 2.385 3.247 . 0 0 "[ . 1 . 2]" 1
161 1 13 THR HG1 1 16 GLN QB 0.000 . 5.380 3.871 2.973 4.330 . 0 0 "[ . 1 . 2]" 1
162 1 13 THR HG1 1 16 GLN QG 0.000 . 5.690 2.796 2.244 4.860 . 0 0 "[ . 1 . 2]" 1
163 1 13 THR MG 1 14 ALA H 0.000 . 5.840 4.174 3.965 4.354 . 0 0 "[ . 1 . 2]" 1
164 1 13 THR MG 1 15 PHE H 0.000 . 6.180 4.435 4.168 4.637 . 0 0 "[ . 1 . 2]" 1
165 1 14 ALA H 1 15 PHE H 0.000 . 3.310 2.873 2.727 3.005 . 0 0 "[ . 1 . 2]" 1
166 1 14 ALA H 1 16 GLN H 0.000 . 4.610 4.626 4.398 4.682 0.072 11 0 "[ . 1 . 2]" 1
167 1 14 ALA HA 1 17 CYS H 0.000 . 3.400 3.453 3.424 3.496 0.096 10 0 "[ . 1 . 2]" 1
168 1 14 ALA HA 1 17 CYS QB 0.000 . 4.520 2.153 1.903 2.370 . 0 0 "[ . 1 . 2]" 1
169 1 15 PHE H 1 15 PHE HB2 0.000 . 3.450 2.610 2.284 2.800 . 0 0 "[ . 1 . 2]" 1
170 1 15 PHE H 1 15 PHE QB 0.000 . 3.220 2.311 2.201 2.577 . 0 0 "[ . 1 . 2]" 1
171 1 15 PHE H 1 15 PHE HB3 0.000 . 3.450 2.634 2.444 3.549 0.099 9 0 "[ . 1 . 2]" 1
172 1 15 PHE H 1 17 CYS H 0.000 3.500 1000.000 3.577 3.091 3.838 0.409 11 0 "[ . 1 . 2]" 1
173 1 15 PHE HA 1 18 LYS H 0.000 . 3.710 3.725 3.569 3.812 0.102 8 0 "[ . 1 . 2]" 1
174 1 15 PHE HA 1 19 HIS H 0.000 3.500 1000.000 3.626 3.151 4.047 0.349 18 0 "[ . 1 . 2]" 1
175 1 15 PHE HA 1 19 HIS HE1 0.000 . 3.930 3.775 3.139 3.965 0.035 16 0 "[ . 1 . 2]" 1
176 1 15 PHE QB 1 16 GLN H 0.000 . 3.670 2.341 2.051 2.892 . 0 0 "[ . 1 . 2]" 1
177 1 15 PHE HB2 1 16 GLN H 0.000 . 4.010 3.625 2.069 4.032 0.022 8 0 "[ . 1 . 2]" 1
178 1 15 PHE HB3 1 16 GLN H 0.000 . 4.010 2.433 2.129 3.343 . 0 0 "[ . 1 . 2]" 1
179 1 15 PHE QD 1 16 GLN H 0.000 . 6.900 3.314 2.648 4.011 . 0 0 "[ . 1 . 2]" 1
180 1 15 PHE QD 1 19 HIS HD2 0.000 . 6.860 3.219 2.486 4.278 . 0 0 "[ . 1 . 2]" 1
181 1 15 PHE QE 1 16 GLN QG 0.000 . 7.280 4.341 3.482 5.737 . 0 0 "[ . 1 . 2]" 1
182 1 15 PHE HZ 1 19 HIS HD2 0.000 . 6.800 3.411 2.775 6.821 0.021 9 0 "[ . 1 . 2]" 1
183 1 16 GLN H 1 16 GLN HB2 0.000 . 3.830 2.617 2.368 2.850 . 0 0 "[ . 1 . 2]" 1
184 1 16 GLN H 1 16 GLN QB 0.000 . 3.540 2.556 2.179 2.774 . 0 0 "[ . 1 . 2]" 1
185 1 16 GLN H 1 16 GLN HB3 0.000 . 3.830 3.625 2.547 3.804 . 0 0 "[ . 1 . 2]" 1
186 1 16 GLN H 1 16 GLN QG 0.000 . 4.260 2.293 1.841 3.922 . 0 0 "[ . 1 . 2]" 1
187 1 16 GLN H 1 17 CYS H 0.000 . 2.800 2.423 1.962 2.807 0.007 19 0 "[ . 1 . 2]" 1
188 1 16 GLN HA 1 16 GLN QG 0.000 . 3.820 2.567 2.249 3.047 . 0 0 "[ . 1 . 2]" 1
189 1 16 GLN HA 1 18 LYS H 0.000 3.500 1000.000 4.341 3.844 4.880 . 0 0 "[ . 1 . 2]" 1
190 1 16 GLN HA 1 19 HIS H 0.000 . 5.500 3.655 3.181 4.183 . 0 0 "[ . 1 . 2]" 1
191 1 16 GLN QB 1 23 TYR HB2 0.000 . 4.800 3.609 2.693 4.369 . 0 0 "[ . 1 . 2]" 1
192 1 16 GLN QB 1 23 TYR QD 0.000 . 6.570 2.537 2.059 3.854 . 0 0 "[ . 1 . 2]" 1
193 1 16 GLN HB2 1 23 TYR QD 0.000 . 6.850 3.473 2.684 4.864 . 0 0 "[ . 1 . 2]" 1
194 1 16 GLN HB3 1 20 SER H 0.000 3.500 1000.000 4.411 3.833 5.137 . 0 0 "[ . 1 . 2]" 1
195 1 16 GLN HB3 1 23 TYR QD 0.000 . 6.850 2.629 2.076 4.041 . 0 0 "[ . 1 . 2]" 1
196 1 16 GLN HE22 1 16 GLN QG 0.000 . 3.810 3.326 3.235 3.471 . 0 0 "[ . 1 . 2]" 1
197 1 16 GLN QG 1 17 CYS H 0.000 . 4.660 3.983 3.816 4.169 . 0 0 "[ . 1 . 2]" 1
198 1 16 GLN QG 1 23 TYR QE 0.000 . 7.140 4.230 3.042 5.096 . 0 0 "[ . 1 . 2]" 1
199 1 16 GLN HG2 1 17 CYS H 0.000 . 4.850 4.612 4.041 4.940 0.090 4 0 "[ . 1 . 2]" 1
200 1 16 GLN HG3 1 17 CYS H 0.000 . 4.850 4.471 4.052 4.939 0.089 5 0 "[ . 1 . 2]" 1
201 1 17 CYS CB 1 32 CYS SG 0.000 3.000 3.100 3.095 3.020 3.122 0.022 17 0 "[ . 1 . 2]" 1
202 1 17 CYS H 1 17 CYS QB 0.000 . 3.680 2.432 1.996 2.583 . 0 0 "[ . 1 . 2]" 1
203 1 17 CYS H 1 18 LYS H 0.000 . 3.090 2.551 2.244 2.908 . 0 0 "[ . 1 . 2]" 1
204 1 17 CYS H 1 19 HIS H 0.000 3.500 1000.000 3.874 3.631 4.223 . 0 0 "[ . 1 . 2]" 1
205 1 17 CYS HA 1 23 TYR HB2 0.000 . 4.220 3.963 3.035 4.260 0.040 5 0 "[ . 1 . 2]" 1
206 1 17 CYS HA 1 24 ARG H 0.000 . 3.950 3.788 3.338 3.972 0.022 10 0 "[ . 1 . 2]" 1
207 1 17 CYS HA 1 24 ARG HA 0.000 . 3.860 3.673 3.054 3.917 0.057 2 0 "[ . 1 . 2]" 1
208 1 17 CYS HA 1 24 ARG QB 0.000 . 4.580 2.678 2.092 3.904 . 0 0 "[ . 1 . 2]" 1
209 1 17 CYS HA 1 32 CYS QB 0.000 . 4.550 3.376 2.713 3.774 . 0 0 "[ . 1 . 2]" 1
210 1 17 CYS QB 1 18 LYS H 0.000 . 3.680 2.731 2.449 2.981 . 0 0 "[ . 1 . 2]" 1
211 1 17 CYS QB 1 32 CYS HA 0.000 . 5.090 3.511 2.913 4.640 . 0 0 "[ . 1 . 2]" 1
212 1 17 CYS HB2 1 18 LYS H 0.000 . 3.930 2.971 2.636 3.860 . 0 0 "[ . 1 . 2]" 1
213 1 17 CYS HB3 1 18 LYS H 0.000 . 3.930 3.685 2.480 3.961 0.031 11 0 "[ . 1 . 2]" 1
214 1 17 CYS SG 1 32 CYS CB 0.000 3.000 3.100 3.058 3.018 3.100 0.000 1 0 "[ . 1 . 2]" 1
215 1 17 CYS SG 1 32 CYS SG 0.000 . 2.100 2.025 2.022 2.032 . 0 0 "[ . 1 . 2]" 1
216 1 18 LYS H 1 18 LYS HB2 0.000 . 3.460 2.456 2.251 2.876 . 0 0 "[ . 1 . 2]" 1
217 1 18 LYS H 1 18 LYS HB3 0.000 . 3.460 3.114 2.648 3.549 0.089 13 0 "[ . 1 . 2]" 1
218 1 18 LYS H 1 18 LYS QD 0.000 . 5.680 4.184 2.403 4.892 . 0 0 "[ . 1 . 2]" 1
219 1 18 LYS H 1 19 HIS H 0.000 . 2.890 2.245 2.040 2.521 . 0 0 "[ . 1 . 2]" 1
220 1 18 LYS H 1 20 SER H 0.000 . 4.100 4.017 3.501 4.142 0.042 17 0 "[ . 1 . 2]" 1
221 1 18 LYS HB2 1 19 HIS H 0.000 . 3.900 3.506 2.873 3.908 0.008 9 0 "[ . 1 . 2]" 1
222 1 18 LYS HB2 1 19 HIS HE1 0.000 . 4.260 3.798 2.920 4.286 0.026 2 0 "[ . 1 . 2]" 1
223 1 18 LYS HB3 1 19 HIS H 0.000 . 3.900 3.247 2.664 3.932 0.032 8 0 "[ . 1 . 2]" 1
224 1 18 LYS HB3 1 19 HIS HE1 0.000 . 4.260 3.023 2.537 3.996 . 0 0 "[ . 1 . 2]" 1
225 1 19 HIS H 1 19 HIS HB2 0.000 . 3.840 2.469 2.321 2.588 . 0 0 "[ . 1 . 2]" 1
226 1 19 HIS H 1 19 HIS HB3 0.000 . 3.410 3.528 3.509 3.567 0.157 9 0 "[ . 1 . 2]" 1
227 1 19 HIS H 1 19 HIS HE1 0.000 . 4.270 4.262 4.073 4.320 0.050 19 0 "[ . 1 . 2]" 1
228 1 19 HIS H 1 20 SER H 0.000 . 2.980 2.610 2.452 2.846 . 0 0 "[ . 1 . 2]" 1
229 1 19 HIS HA 1 19 HIS HE1 0.000 . 4.490 4.509 4.475 4.550 0.060 19 0 "[ . 1 . 2]" 1
230 1 19 HIS HB2 1 19 HIS HE1 0.000 . 4.800 4.918 4.636 4.959 0.159 2 0 "[ . 1 . 2]" 1
231 1 19 HIS HB2 1 20 SER H 0.000 . 4.140 2.750 2.488 3.687 . 0 0 "[ . 1 . 2]" 1
232 1 19 HIS HB3 1 19 HIS HE1 0.000 . 4.800 4.910 4.868 5.004 0.204 19 0 "[ . 1 . 2]" 1
233 1 19 HIS HB3 1 20 SER H 0.000 . 4.350 3.794 3.513 4.380 0.030 13 0 "[ . 1 . 2]" 1
234 1 20 SER H 1 20 SER HB2 0.000 . 3.500 2.387 2.280 2.494 . 0 0 "[ . 1 . 2]" 1
235 1 20 SER H 1 23 TYR HB3 0.000 . 4.660 4.735 4.684 4.810 0.150 18 0 "[ . 1 . 2]" 1
236 1 20 SER HA 1 21 MET H 0.000 . 2.740 2.265 2.093 2.333 . 0 0 "[ . 1 . 2]" 1
237 1 20 SER HA 1 22 LYS H 0.000 . 4.000 3.897 3.506 4.025 0.025 14 0 "[ . 1 . 2]" 1
238 1 20 SER HB2 1 22 LYS H 0.000 3.500 1000.000 5.064 4.730 5.312 . 0 0 "[ . 1 . 2]" 1
239 1 20 SER HB2 1 23 TYR H 0.000 3.500 1000.000 3.442 3.110 3.660 0.390 8 0 "[ . 1 . 2]" 1
240 1 20 SER HB3 1 22 LYS H 0.000 3.500 1000.000 4.070 3.593 4.568 . 0 0 "[ . 1 . 2]" 1
241 1 21 MET H 1 21 MET HA 0.000 . 2.920 2.786 2.738 2.829 . 0 0 "[ . 1 . 2]" 1
242 1 21 MET H 1 21 MET QB 0.000 . 3.770 2.528 2.397 2.671 . 0 0 "[ . 1 . 2]" 1
243 1 21 MET H 1 21 MET ME 0.000 . 5.410 2.293 1.977 2.504 . 0 0 "[ . 1 . 2]" 1
244 1 21 MET H 1 22 LYS H 0.000 . 3.190 3.062 2.787 3.219 0.029 12 0 "[ . 1 . 2]" 1
245 1 21 MET H 1 23 TYR H 0.000 . 4.150 4.165 4.067 4.210 0.060 14 0 "[ . 1 . 2]" 1
246 1 21 MET H 1 24 ARG QB 0.000 . 6.880 5.316 4.522 6.049 . 0 0 "[ . 1 . 2]" 1
247 1 21 MET H 1 25 LEU MD1 0.000 . 6.000 4.838 4.700 4.945 . 0 0 "[ . 1 . 2]" 1
248 1 21 MET HA 1 21 MET ME 0.000 . 5.190 3.790 2.035 4.229 . 0 0 "[ . 1 . 2]" 1
249 1 21 MET HA 1 24 ARG H 0.000 . 3.300 3.333 3.280 3.381 0.081 10 0 "[ . 1 . 2]" 1
250 1 21 MET HA 1 24 ARG QB 0.000 . 4.690 3.319 2.465 4.102 . 0 0 "[ . 1 . 2]" 1
251 1 21 MET HA 1 24 ARG HE 0.000 . 4.780 4.586 3.743 4.843 0.063 3 0 "[ . 1 . 2]" 1
252 1 21 MET HA 1 25 LEU H 0.000 . 3.580 3.596 3.420 3.639 0.059 5 0 "[ . 1 . 2]" 1
253 1 21 MET HA 1 25 LEU MD1 0.000 . 5.640 2.871 2.527 3.218 . 0 0 "[ . 1 . 2]" 1
254 1 21 MET QB 1 25 LEU MD1 0.000 . 6.130 2.088 1.867 2.512 . 0 0 "[ . 1 . 2]" 1
255 1 21 MET QB 1 25 LEU HG 0.000 . 6.880 4.442 3.576 5.224 . 0 0 "[ . 1 . 2]" 1
256 1 21 MET ME 1 22 LYS H 0.000 . 5.420 3.859 1.930 4.443 . 0 0 "[ . 1 . 2]" 1
257 1 21 MET ME 1 23 TYR H 0.000 . 6.900 5.333 3.486 5.649 . 0 0 "[ . 1 . 2]" 1
258 1 21 MET ME 1 25 LEU MD1 0.000 . 8.200 4.700 3.424 5.129 . 0 0 "[ . 1 . 2]" 1
259 1 21 MET QG 1 25 LEU MD1 0.000 . 6.720 3.176 2.748 3.668 . 0 0 "[ . 1 . 2]" 1
260 1 22 LYS H 1 22 LYS QD 0.000 . 5.310 4.105 3.336 4.651 . 0 0 "[ . 1 . 2]" 1
261 1 22 LYS H 1 22 LYS QG 0.000 . 4.670 2.895 1.858 4.034 . 0 0 "[ . 1 . 2]" 1
262 1 22 LYS H 1 23 TYR H 0.000 . 3.040 2.690 2.458 2.897 . 0 0 "[ . 1 . 2]" 1
263 1 22 LYS H 1 23 TYR QD 0.000 . 8.040 4.206 3.737 4.972 . 0 0 "[ . 1 . 2]" 1
264 1 22 LYS HA 1 22 LYS QD 0.000 . 5.000 3.891 2.023 4.449 . 0 0 "[ . 1 . 2]" 1
265 1 22 LYS HA 1 23 TYR H 0.000 . 3.390 3.411 3.369 3.448 0.058 17 0 "[ . 1 . 2]" 1
266 1 22 LYS HA 1 23 TYR QD 0.000 . 6.460 4.992 4.584 5.900 . 0 0 "[ . 1 . 2]" 1
267 1 22 LYS HA 1 25 LEU H 0.000 . 3.360 3.378 3.173 3.437 0.077 2 0 "[ . 1 . 2]" 1
268 1 22 LYS HA 1 25 LEU MD1 0.000 . 5.090 3.927 3.492 4.105 . 0 0 "[ . 1 . 2]" 1
269 1 22 LYS HA 1 26 SER H 0.000 . 3.770 3.666 3.344 3.817 0.047 7 0 "[ . 1 . 2]" 1
270 1 22 LYS QB 1 23 TYR H 0.000 . 5.220 3.084 2.713 3.747 . 0 0 "[ . 1 . 2]" 1
271 1 22 LYS QB 1 23 TYR QD 0.000 . 7.910 3.161 2.630 4.289 . 0 0 "[ . 1 . 2]" 1
272 1 22 LYS QB 1 27 PHE QD 0.000 . 9.300 4.297 2.886 5.895 . 0 0 "[ . 1 . 2]" 1
273 1 22 LYS QD 1 23 TYR H 0.000 . 6.550 4.921 4.230 5.578 . 0 0 "[ . 1 . 2]" 1
274 1 22 LYS QD 1 23 TYR QD 0.000 . 8.020 4.522 3.500 5.993 . 0 0 "[ . 1 . 2]" 1
275 1 22 LYS QD 1 26 SER QB 0.000 . 7.110 4.092 2.207 5.397 . 0 0 "[ . 1 . 2]" 1
276 1 22 LYS QD 1 27 PHE QD 0.000 . 9.300 5.150 3.723 6.900 . 0 0 "[ . 1 . 2]" 1
277 1 22 LYS QG 1 23 TYR H 0.000 . 5.320 3.868 2.376 4.703 . 0 0 "[ . 1 . 2]" 1
278 1 23 TYR H 1 23 TYR HB2 0.000 . 3.740 2.183 2.104 2.252 . 0 0 "[ . 1 . 2]" 1
279 1 23 TYR H 1 23 TYR HB3 0.000 . 3.430 3.468 3.439 3.499 0.069 8 0 "[ . 1 . 2]" 1
280 1 23 TYR H 1 24 ARG QB 0.000 . 6.880 4.350 4.053 4.911 . 0 0 "[ . 1 . 2]" 1
281 1 23 TYR HA 1 23 TYR HB2 0.000 . 3.040 3.003 2.962 3.041 0.001 1 0 "[ . 1 . 2]" 1
282 1 23 TYR HA 1 27 PHE QD 0.000 . 6.320 2.584 1.990 3.304 . 0 0 "[ . 1 . 2]" 1
283 1 23 TYR HA 1 28 CYS H 0.000 . 3.770 3.568 3.198 3.798 0.028 4 0 "[ . 1 . 2]" 1
284 1 23 TYR HB2 1 24 ARG H 0.000 . 3.990 2.767 2.500 3.172 . 0 0 "[ . 1 . 2]" 1
285 1 23 TYR HB3 1 24 ARG H 0.000 . 3.670 3.201 2.907 3.463 . 0 0 "[ . 1 . 2]" 1
286 1 23 TYR QD 1 24 ARG H 0.000 . 7.010 4.419 4.231 4.662 . 0 0 "[ . 1 . 2]" 1
287 1 23 TYR QE 1 27 PHE QD 0.000 . 9.670 3.594 2.667 4.581 . 0 0 "[ . 1 . 2]" 1
288 1 24 ARG H 1 24 ARG HB2 0.000 . 3.480 3.101 2.226 3.548 0.068 17 0 "[ . 1 . 2]" 1
289 1 24 ARG H 1 24 ARG HB3 0.000 . 3.480 2.404 2.080 3.500 0.020 2 0 "[ . 1 . 2]" 1
290 1 24 ARG H 1 25 LEU H 0.000 . 3.040 2.589 2.144 3.058 0.018 5 0 "[ . 1 . 2]" 1
291 1 24 ARG H 1 26 SER H 0.000 3.500 1000.000 3.950 3.669 4.192 . 0 0 "[ . 1 . 2]" 1
292 1 24 ARG HA 1 24 ARG QD 0.000 . 4.370 3.619 3.130 3.840 . 0 0 "[ . 1 . 2]" 1
293 1 24 ARG HA 1 28 CYS QB 0.000 . 3.770 2.419 2.248 2.703 . 0 0 "[ . 1 . 2]" 1
294 1 24 ARG HA 1 32 CYS QB 0.000 . 4.310 3.281 2.867 3.594 . 0 0 "[ . 1 . 2]" 1
295 1 24 ARG QB 1 24 ARG QD 0.000 . 3.400 2.352 2.052 2.582 . 0 0 "[ . 1 . 2]" 1
296 1 24 ARG QB 1 24 ARG HE 0.000 . 3.760 2.808 2.109 3.437 . 0 0 "[ . 1 . 2]" 1
297 1 24 ARG HB2 1 24 ARG HE 0.000 . 3.950 3.336 2.216 3.998 0.048 8 0 "[ . 1 . 2]" 1
298 1 24 ARG HB2 1 33 GLY H 0.000 3.500 1000.000 4.721 3.600 6.314 . 0 0 "[ . 1 . 2]" 1
299 1 24 ARG HB3 1 24 ARG HE 0.000 . 3.950 3.330 2.192 4.048 0.098 12 0 "[ . 1 . 2]" 1
300 1 24 ARG HB3 1 33 GLY H 0.000 3.500 1000.000 5.667 4.735 6.574 . 0 0 "[ . 1 . 2]" 1
301 1 24 ARG QD 1 34 THR MG 0.000 . 5.610 3.715 2.825 4.224 . 0 0 "[ . 1 . 2]" 1
302 1 24 ARG HD2 1 34 THR MG 0.000 . 5.790 4.549 3.552 4.849 . 0 0 "[ . 1 . 2]" 1
303 1 24 ARG HD3 1 34 THR MG 0.000 . 5.790 4.012 2.959 4.776 . 0 0 "[ . 1 . 2]" 1
304 1 24 ARG HE 1 34 THR MG 0.000 . 6.430 5.217 4.959 5.341 . 0 0 "[ . 1 . 2]" 1
305 1 25 LEU H 1 25 LEU HB2 0.000 . 3.600 2.135 2.057 2.306 . 0 0 "[ . 1 . 2]" 1
306 1 25 LEU H 1 25 LEU HB3 0.000 . 3.250 3.364 3.328 3.405 0.155 10 0 "[ . 1 . 2]" 1
307 1 25 LEU H 1 25 LEU MD1 0.000 . 5.550 3.052 2.155 3.421 . 0 0 "[ . 1 . 2]" 1
308 1 25 LEU H 1 25 LEU HG 0.000 . 3.370 2.897 2.098 3.383 0.013 18 0 "[ . 1 . 2]" 1
309 1 25 LEU H 1 26 SER H 0.000 . 2.890 2.696 2.552 2.913 0.023 6 0 "[ . 1 . 2]" 1
310 1 25 LEU HA 1 25 LEU MD2 0.000 . 4.660 2.551 2.034 3.188 . 0 0 "[ . 1 . 2]" 1
311 1 25 LEU HA 1 29 ARG HE 0.000 . 4.580 3.898 2.754 4.650 0.070 10 0 "[ . 1 . 2]" 1
312 1 25 LEU HB2 1 25 LEU HG 0.000 . 2.820 2.745 2.577 2.867 0.047 5 0 "[ . 1 . 2]" 1
313 1 25 LEU HB3 1 26 SER H 0.000 . 3.950 3.987 3.898 4.063 0.113 6 0 "[ . 1 . 2]" 1
314 1 26 SER H 1 29 ARG H 0.000 . 4.260 4.270 4.100 4.347 0.087 4 0 "[ . 1 . 2]" 1
315 1 26 SER H 1 33 GLY QA 0.000 3.500 1000.000 4.535 3.959 5.128 . 0 0 "[ . 1 . 2]" 1
316 1 26 SER QB 1 27 PHE QD 0.000 . 7.250 3.009 2.187 4.385 . 0 0 "[ . 1 . 2]" 1
317 1 26 SER HB2 1 27 PHE H 0.000 . 3.500 2.808 2.020 3.555 0.055 11 0 "[ . 1 . 2]" 1
318 1 26 SER HB2 1 27 PHE QD 0.000 . 7.380 3.631 2.317 5.208 . 0 0 "[ . 1 . 2]" 1
319 1 26 SER HB2 1 28 CYS H 0.000 3.500 1000.000 5.423 4.766 6.089 . 0 0 "[ . 1 . 2]" 1
320 1 26 SER HB3 1 27 PHE H 0.000 . 3.500 3.147 2.302 3.558 0.058 17 0 "[ . 1 . 2]" 1
321 1 26 SER HB3 1 27 PHE QD 0.000 . 7.380 3.575 2.203 4.940 . 0 0 "[ . 1 . 2]" 1
322 1 26 SER HB3 1 28 CYS H 0.000 3.500 1000.000 5.675 4.987 6.314 . 0 0 "[ . 1 . 2]" 1
323 1 27 PHE H 1 27 PHE QB 0.000 . 3.860 2.597 2.455 2.760 . 0 0 "[ . 1 . 2]" 1
324 1 27 PHE H 1 28 CYS H 0.000 . 2.930 2.758 2.577 2.947 0.017 4 0 "[ . 1 . 2]" 1
325 1 27 PHE HA 1 28 CYS H 0.000 . 3.640 3.530 3.448 3.591 . 0 0 "[ . 1 . 2]" 1
326 1 27 PHE HA 1 29 ARG H 0.000 3.500 1000.000 4.259 3.984 4.519 . 0 0 "[ . 1 . 2]" 1
327 1 27 PHE QB 1 30 LYS QG 0.000 . 6.870 5.536 5.492 5.603 . 0 0 "[ . 1 . 2]" 1
328 1 28 CYS H 1 28 CYS QB . . 3.400 2.407 2.267 2.794 . 0 0 "[ . 1 . 2]" 1
329 1 28 CYS H 1 29 ARG H 0.000 . 3.610 3.025 2.703 3.204 . 0 0 "[ . 1 . 2]" 1
330 1 28 CYS H 1 29 ARG QG 0.000 . 5.670 3.821 3.497 4.299 . 0 0 "[ . 1 . 2]" 1
331 1 28 CYS HA 1 29 ARG H 0.000 . 3.290 2.909 2.667 3.127 . 0 0 "[ . 1 . 2]" 1
332 1 28 CYS HA 1 30 LYS H 0.000 . 3.940 2.802 2.647 2.961 . 0 0 "[ . 1 . 2]" 1
333 1 28 CYS HA 1 31 THR H 0.000 . 4.030 4.064 4.020 4.129 0.099 5 0 "[ . 1 . 2]" 1
334 1 28 CYS HA 1 32 CYS H 0.000 . 5.500 4.618 4.213 4.943 . 0 0 "[ . 1 . 2]" 1
335 1 28 CYS QB 1 31 THR H 0.000 . 4.150 3.377 3.141 3.773 . 0 0 "[ . 1 . 2]" 1
336 1 28 CYS QB 1 32 CYS H 0.000 . 4.220 2.905 2.595 3.232 . 0 0 "[ . 1 . 2]" 1
337 1 28 CYS QB 1 33 GLY H 0.000 3.500 1000.000 2.653 2.314 3.380 1.186 6 16 "[** **+ ****-**.** **]" 1
338 1 28 CYS QB 1 33 GLY QA 0.000 . 5.710 2.992 2.247 4.116 . 0 0 "[ . 1 . 2]" 1
339 1 29 ARG H 1 29 ARG HB2 0.000 . 3.510 2.806 2.326 3.246 . 0 0 "[ . 1 . 2]" 1
340 1 29 ARG H 1 29 ARG HB3 0.000 . 3.460 3.510 3.454 3.553 0.093 8 0 "[ . 1 . 2]" 1
341 1 29 ARG H 1 29 ARG HD2 0.000 . 4.630 4.183 3.035 4.649 0.019 20 0 "[ . 1 . 2]" 1
342 1 29 ARG H 1 29 ARG QD 0.000 . 4.250 3.646 2.957 3.889 . 0 0 "[ . 1 . 2]" 1
343 1 29 ARG H 1 29 ARG HD3 0.000 . 4.630 4.077 3.513 4.657 0.027 8 0 "[ . 1 . 2]" 1
344 1 29 ARG H 1 29 ARG QG 0.000 . 4.360 1.899 1.689 2.260 0.091 7 0 "[ . 1 . 2]" 1
345 1 29 ARG H 1 30 LYS H 0.000 . 3.220 2.800 2.465 3.062 . 0 0 "[ . 1 . 2]" 1
346 1 29 ARG H 1 33 GLY QA 0.000 3.500 1000.000 4.089 3.059 5.423 0.441 5 0 "[ . 1 . 2]" 1
347 1 29 ARG HA 1 33 GLY H 0.000 3.500 1000.000 3.571 3.217 3.871 0.283 7 0 "[ . 1 . 2]" 1
348 1 29 ARG HA 1 34 THR H 0.000 . 3.360 2.457 1.673 3.454 0.107 3 0 "[ . 1 . 2]" 1
349 1 29 ARG HA 1 34 THR HB 0.000 . 3.680 3.759 3.607 3.859 0.179 1 0 "[ . 1 . 2]" 1
350 1 29 ARG HA 1 35 CYS H 0.000 3.500 1000.000 4.107 2.245 5.584 1.255 2 7 "[ +- . * *1 * ** 2]" 1
351 1 29 ARG HB2 1 29 ARG HE 0.000 . 3.900 3.445 2.904 3.961 0.061 8 0 "[ . 1 . 2]" 1
352 1 29 ARG HB3 1 29 ARG HD2 0.000 . 3.760 3.622 2.899 3.772 0.012 9 0 "[ . 1 . 2]" 1
353 1 29 ARG HB3 1 29 ARG HD3 0.000 . 3.760 3.008 2.650 3.644 . 0 0 "[ . 1 . 2]" 1
354 1 29 ARG HB3 1 29 ARG HE 0.000 . 4.100 2.177 1.772 2.798 0.008 16 0 "[ . 1 . 2]" 1
355 1 29 ARG HB3 1 34 THR H 0.000 3.500 1000.000 4.452 3.669 5.541 . 0 0 "[ . 1 . 2]" 1
356 1 30 LYS H 1 30 LYS QD 0.000 . 5.080 3.517 3.223 3.879 . 0 0 "[ . 1 . 2]" 1
357 1 30 LYS H 1 30 LYS QG 0.000 . 4.480 1.907 1.778 2.085 0.002 14 0 "[ . 1 . 2]" 1
358 1 30 LYS H 1 31 THR H 0.000 . 2.980 2.531 2.160 2.792 . 0 0 "[ . 1 . 2]" 1
359 1 30 LYS H 1 32 CYS H 0.000 . 4.200 4.277 4.216 4.322 0.122 20 0 "[ . 1 . 2]" 1
360 1 30 LYS QB 1 31 THR H 0.000 . 4.650 3.572 3.461 3.699 . 0 0 "[ . 1 . 2]" 1
361 1 30 LYS QB 1 32 CYS H 0.000 3.500 1000.000 4.797 4.575 4.950 . 0 0 "[ . 1 . 2]" 1
362 1 31 THR H 1 31 THR HB 0.000 . 3.390 3.225 3.087 3.463 0.073 15 0 "[ . 1 . 2]" 1
363 1 31 THR H 1 32 CYS H 0.000 . 3.220 2.135 1.862 2.415 . 0 0 "[ . 1 . 2]" 1
364 1 31 THR H 1 32 CYS QB 0.000 . 5.280 3.670 3.439 3.957 . 0 0 "[ . 1 . 2]" 1
365 1 31 THR H 1 33 GLY H 0.000 . 4.770 2.452 2.195 2.861 . 0 0 "[ . 1 . 2]" 1
366 1 31 THR HA 1 31 THR HB 0.000 . 2.850 2.927 2.645 2.997 0.147 10 0 "[ . 1 . 2]" 1
367 1 31 THR HA 1 32 CYS H 0.000 . 3.490 3.473 3.393 3.508 0.018 12 0 "[ . 1 . 2]" 1
368 1 31 THR HA 1 33 GLY H 0.000 . 3.930 3.966 3.862 4.047 0.117 13 0 "[ . 1 . 2]" 1
369 1 31 THR HA 1 34 THR H 0.000 3.500 1000.000 3.630 3.045 4.379 0.455 6 0 "[ . 1 . 2]" 1
370 1 31 THR HA 1 35 CYS H 0.000 3.500 1000.000 4.161 2.067 6.989 1.433 8 9 "[* . + ** **. *- *]" 1
371 1 31 THR MG 1 32 CYS H 0.000 . 5.820 3.031 1.867 3.411 . 0 0 "[ . 1 . 2]" 1
372 1 31 THR MG 1 32 CYS QB 0.000 . 6.140 4.093 2.939 4.408 . 0 0 "[ . 1 . 2]" 1
373 1 32 CYS H 1 32 CYS HB2 0.000 . 3.570 2.126 1.993 2.297 . 0 0 "[ . 1 . 2]" 1
374 1 32 CYS H 1 32 CYS QB 0.000 . 3.380 2.103 1.977 2.252 . 0 0 "[ . 1 . 2]" 1
375 1 32 CYS H 1 32 CYS HB3 0.000 . 3.570 3.355 3.241 3.524 . 0 0 "[ . 1 . 2]" 1
376 1 32 CYS H 1 33 GLY H 0.000 . 3.070 2.323 2.001 2.606 . 0 0 "[ . 1 . 2]" 1
377 1 32 CYS H 1 34 THR H 0.000 . 4.700 4.097 3.862 4.342 . 0 0 "[ . 1 . 2]" 1
378 1 32 CYS HA 1 33 GLY H 0.000 . 3.620 3.340 3.265 3.454 . 0 0 "[ . 1 . 2]" 1
379 1 32 CYS QB 1 33 GLY H 0.000 . 5.090 2.587 2.372 2.798 . 0 0 "[ . 1 . 2]" 1
380 1 32 CYS QB 1 33 GLY QA 0.000 . 4.360 3.346 3.149 3.509 . 0 0 "[ . 1 . 2]" 1
381 1 32 CYS QB 1 34 THR H 0.000 . 5.050 4.606 4.407 4.727 . 0 0 "[ . 1 . 2]" 1
382 1 32 CYS HB2 1 33 GLY QA 0.000 . 4.600 4.245 4.197 4.332 . 0 0 "[ . 1 . 2]" 1
383 1 32 CYS HB3 1 33 GLY QA 0.000 . 4.600 3.509 3.241 3.751 . 0 0 "[ . 1 . 2]" 1
384 1 33 GLY H 1 34 THR H 0.000 . 3.030 2.445 2.097 2.836 . 0 0 "[ . 1 . 2]" 1
385 1 33 GLY QA 1 34 THR MG 0.000 . 7.900 3.898 3.119 5.004 . 0 0 "[ . 1 . 2]" 1
386 1 34 THR H 1 34 THR HB 0.000 . 3.470 3.209 2.470 3.608 0.138 6 0 "[ . 1 . 2]" 1
387 1 34 THR H 1 35 CYS H 0.000 . 2.900 2.799 2.329 3.032 0.132 6 0 "[ . 1 . 2]" 1
388 1 34 THR HA 1 35 CYS H 0.000 . 2.920 2.597 2.109 2.963 0.043 17 0 "[ . 1 . 2]" 1
389 1 35 CYS H 1 35 CYS HB2 0.000 . 3.690 3.080 2.351 3.673 . 0 0 "[ . 1 . 2]" 1
390 1 35 CYS H 1 35 CYS HB3 0.000 . 3.630 3.709 3.605 3.791 0.161 3 0 "[ . 1 . 2]" 1
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