NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
545707 |
2ljs   |
17956 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ljs
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 377
_Distance_constraint_stats_list.Viol_count 1132
_Distance_constraint_stats_list.Viol_total 7095.652
_Distance_constraint_stats_list.Viol_max 1.999
_Distance_constraint_stats_list.Viol_rms 0.1893
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0471
_Distance_constraint_stats_list.Viol_average_violations_only 0.3134
_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 2 ARG 2.224 0.375 7 0 "[ . 1 . 2]"
1 3 ALA 12.705 0.803 16 2 "[ . 1 .+ -2]"
1 4 CYS 66.388 1.714 7 20 [******+**-**********]
1 5 PRO 17.321 0.932 20 5 "[ .* 1 ** -+]"
1 6 ARG 1.692 0.259 15 0 "[ . 1 . 2]"
1 7 ILE 23.429 1.111 2 14 "[-+ *. ***** **. ****]"
1 8 LEU 61.360 1.999 9 20 [********+*********-*]
1 9 LYS 15.996 0.640 9 11 "[-* ** +1 **.****2]"
1 10 LYS 24.626 0.953 7 9 "[ ** . + *1** - ** 2]"
1 11 CYS 14.923 1.323 17 5 "[ . *1 - .*+ *2]"
1 12 ARG 0.457 0.115 16 0 "[ . 1 . 2]"
1 13 ARG 6.594 0.283 14 0 "[ . 1 . 2]"
1 14 ASP 0.513 0.104 15 0 "[ . 1 . 2]"
1 15 SER 17.725 0.521 12 3 "[ . 1*+ - 2]"
1 16 ASP 28.314 1.323 17 9 "[ . ***** -*+ *2]"
1 17 CYS 4.591 0.253 7 0 "[ . 1 . 2]"
1 18 PRO 16.100 1.111 2 12 "[*+ *. *-*1 **. ****]"
1 19 GLY 0.691 0.061 15 0 "[ . 1 . 2]"
1 20 GLU 9.576 0.894 19 6 "[ * . -* .* +*]"
1 21 CYS 23.546 0.985 7 17 "[-*****+ ******** **]"
1 22 ILE 82.572 1.714 7 20 [******+*************]
1 23 CYS 34.821 1.292 15 20 [*******-******+*****]
1 24 LYS 53.120 1.195 6 20 [*-***+**************]
1 25 GLY 3.561 0.298 5 0 "[ . 1 . 2]"
1 26 ASN 7.558 0.309 10 0 "[ . 1 . 2]"
1 27 GLY 1.081 0.101 3 0 "[ . 1 . 2]"
1 28 TYR 115.771 1.999 9 20 [***-****+***********]
1 29 CYS 38.122 1.302 6 20 [*-***+**************]
1 30 GLY 2.190 0.149 4 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 ARG H 1 2 ARG HB2 2.780 . 3.760 2.437 1.999 3.579 . 0 0 "[ . 1 . 2]" 1
2 1 2 ARG H 1 2 ARG HB3 2.780 . 3.760 3.487 2.389 3.773 0.013 12 0 "[ . 1 . 2]" 1
3 1 2 ARG H 1 2 ARG HG2 2.920 . 4.040 3.336 2.101 4.123 0.083 19 0 "[ . 1 . 2]" 1
4 1 2 ARG H 1 2 ARG HG3 2.920 . 4.040 3.465 2.241 4.197 0.157 16 0 "[ . 1 . 2]" 1
5 1 2 ARG H 1 3 ALA H 3.460 . 5.120 4.557 4.419 4.614 . 0 0 "[ . 1 . 2]" 1
6 1 2 ARG HA 1 2 ARG QD 2.820 . 3.840 2.955 1.898 4.215 0.375 7 0 "[ . 1 . 2]" 1
7 1 2 ARG HA 1 2 ARG QG 2.685 . 3.570 2.654 2.292 3.451 . 0 0 "[ . 1 . 2]" 1
8 1 2 ARG HA 1 3 ALA H 2.175 . 2.550 2.251 2.131 2.622 0.072 8 0 "[ . 1 . 2]" 1
9 1 2 ARG QB 1 3 ALA H 2.850 . 3.900 2.896 2.052 3.549 . 0 0 "[ . 1 . 2]" 1
10 1 2 ARG HB2 1 2 ARG QD 2.955 . 4.110 2.923 2.222 3.515 . 0 0 "[ . 1 . 2]" 1
11 1 2 ARG HB2 1 2 ARG HE 3.650 . 5.500 3.972 2.149 5.230 . 0 0 "[ . 1 . 2]" 1
12 1 2 ARG HB2 1 3 ALA H 3.245 . 4.690 3.959 3.082 4.500 . 0 0 "[ . 1 . 2]" 1
13 1 2 ARG HB3 1 2 ARG QD 2.955 . 4.110 2.815 2.300 3.508 . 0 0 "[ . 1 . 2]" 1
14 1 2 ARG HB3 1 2 ARG HE 3.650 . 5.500 3.887 1.916 5.247 . 0 0 "[ . 1 . 2]" 1
15 1 2 ARG HB3 1 3 ALA H 3.245 . 4.690 3.033 2.080 4.233 . 0 0 "[ . 1 . 2]" 1
16 1 2 ARG QG 1 3 ALA H 3.110 . 4.420 4.013 3.247 4.546 0.126 6 0 "[ . 1 . 2]" 1
17 1 2 ARG HG2 1 3 ALA H 3.515 . 5.230 4.679 3.805 5.267 0.037 11 0 "[ . 1 . 2]" 1
18 1 2 ARG HG3 1 3 ALA H 3.515 . 5.230 4.596 3.303 5.319 0.089 6 0 "[ . 1 . 2]" 1
19 1 3 ALA H 1 4 CYS H 3.630 . 5.460 4.529 4.185 4.597 . 0 0 "[ . 1 . 2]" 1
20 1 3 ALA H 1 20 GLU QB 2.800 . 3.800 2.760 1.779 3.805 0.021 20 0 "[ . 1 . 2]" 1
21 1 3 ALA H 1 20 GLU QG 3.120 . 4.440 3.784 2.809 5.243 0.803 16 1 "[ . 1 .+ 2]" 1
22 1 3 ALA HA 1 4 CYS H 2.315 . 2.830 2.181 2.143 2.226 . 0 0 "[ . 1 . 2]" 1
23 1 3 ALA HA 1 4 CYS HA 3.650 . 5.500 4.427 4.399 4.461 . 0 0 "[ . 1 . 2]" 1
24 1 3 ALA HA 1 4 CYS QB 3.265 . 4.730 3.992 3.943 4.026 . 0 0 "[ . 1 . 2]" 1
25 1 3 ALA MB 1 4 CYS H 2.250 . 2.700 2.921 2.792 2.974 0.274 10 0 "[ . 1 . 2]" 1
26 1 3 ALA MB 1 5 PRO QD 2.960 . 4.120 4.431 4.175 4.621 0.501 19 1 "[ . 1 . +2]" 1
27 1 3 ALA MB 1 20 GLU H 3.510 . 5.220 4.577 3.972 5.406 0.186 3 0 "[ . 1 . 2]" 1
28 1 3 ALA MB 1 20 GLU QB 3.195 . 4.590 3.330 2.865 4.683 0.093 15 0 "[ . 1 . 2]" 1
29 1 4 CYS H 1 5 PRO QB 3.650 . 5.500 5.667 5.483 5.918 0.418 7 0 "[ . 1 . 2]" 1
30 1 4 CYS HA 1 5 PRO QB 3.650 . 5.500 4.546 4.456 4.680 . 0 0 "[ . 1 . 2]" 1
31 1 4 CYS HA 1 5 PRO QD 2.490 . 2.990 1.947 1.748 2.002 0.052 7 0 "[ . 1 . 2]" 1
32 1 4 CYS HA 1 5 PRO QG 3.065 . 4.330 3.855 3.655 3.903 . 0 0 "[ . 1 . 2]" 1
33 1 4 CYS HA 1 20 GLU H 3.360 . 4.920 4.170 3.469 4.867 . 0 0 "[ . 1 . 2]" 1
34 1 4 CYS HA 1 20 GLU QG 3.570 . 5.340 5.589 3.968 6.234 0.894 19 5 "[ * . -* . +*]" 1
35 1 4 CYS HA 1 21 CYS QB 2.905 . 4.010 4.628 4.367 4.995 0.985 7 17 "[******+ ******** *-]" 1
36 1 4 CYS HA 1 22 ILE H 3.190 . 4.580 6.045 5.684 6.294 1.714 7 20 [******+*******-*****] 1
37 1 4 CYS QB 1 5 PRO QD 3.160 . 4.520 3.335 3.211 3.431 . 0 0 "[ . 1 . 2]" 1
38 1 4 CYS QB 1 20 GLU H 3.650 . 5.500 4.468 3.959 5.185 . 0 0 "[ . 1 . 2]" 1
39 1 4 CYS QB 1 21 CYS H 3.165 . 4.530 3.746 3.306 4.078 . 0 0 "[ . 1 . 2]" 1
40 1 4 CYS QB 1 21 CYS HA 2.100 . 2.400 1.989 1.762 2.216 0.038 3 0 "[ . 1 . 2]" 1
41 1 4 CYS QB 1 22 ILE H 2.580 . 3.360 3.557 3.102 3.762 0.402 2 0 "[ . 1 . 2]" 1
42 1 4 CYS QB 1 22 ILE QG 2.890 . 3.980 4.215 3.883 4.392 0.412 17 0 "[ . 1 . 2]" 1
43 1 4 CYS QB 1 22 ILE MG 3.650 . 5.500 4.553 3.918 4.886 . 0 0 "[ . 1 . 2]" 1
44 1 4 CYS QB 1 30 GLY QA 2.895 . 3.990 3.197 2.117 3.966 . 0 0 "[ . 1 . 2]" 1
45 1 5 PRO HA 1 6 ARG H 2.300 . 2.800 2.426 2.171 2.932 0.132 15 0 "[ . 1 . 2]" 1
46 1 5 PRO QB 1 6 ARG H 2.870 . 3.940 2.624 1.541 3.304 0.259 15 0 "[ . 1 . 2]" 1
47 1 5 PRO QB 1 7 ILE H 3.650 . 5.500 4.566 3.424 5.183 . 0 0 "[ . 1 . 2]" 1
48 1 5 PRO QD 1 21 CYS H 3.020 . 4.240 4.510 3.820 5.172 0.932 20 5 "[ .* 1 -* *+]" 1
49 1 5 PRO QD 1 21 CYS QB 3.225 . 4.650 4.119 3.872 4.480 . 0 0 "[ . 1 . 2]" 1
50 1 5 PRO QG 1 6 ARG H 3.410 . 5.020 4.133 3.045 4.822 . 0 0 "[ . 1 . 2]" 1
51 1 6 ARG H 1 6 ARG QD 3.650 . 5.500 3.844 1.800 4.511 . 0 0 "[ . 1 . 2]" 1
52 1 6 ARG H 1 6 ARG QG 3.650 . 5.500 3.616 2.318 4.106 . 0 0 "[ . 1 . 2]" 1
53 1 6 ARG H 1 7 ILE H 3.185 . 4.570 4.115 3.580 4.437 . 0 0 "[ . 1 . 2]" 1
54 1 6 ARG H 1 7 ILE MG 3.650 . 5.500 5.026 4.371 5.281 . 0 0 "[ . 1 . 2]" 1
55 1 6 ARG HA 1 6 ARG QD 2.480 . 3.160 2.095 1.859 3.022 . 0 0 "[ . 1 . 2]" 1
56 1 6 ARG HA 1 6 ARG HE 3.650 . 5.500 4.110 2.080 5.256 . 0 0 "[ . 1 . 2]" 1
57 1 6 ARG HA 1 6 ARG QG 2.895 . 3.990 2.855 2.324 3.058 . 0 0 "[ . 1 . 2]" 1
58 1 6 ARG HA 1 7 ILE H 2.100 . 2.400 2.226 2.077 2.467 0.067 10 0 "[ . 1 . 2]" 1
59 1 6 ARG HA 1 7 ILE MG 3.290 . 4.780 4.016 3.835 4.208 . 0 0 "[ . 1 . 2]" 1
60 1 6 ARG HB2 1 6 ARG HE 3.650 . 5.500 4.233 2.704 5.194 . 0 0 "[ . 1 . 2]" 1
61 1 6 ARG HB3 1 6 ARG HE 3.650 . 5.500 4.582 2.792 5.214 . 0 0 "[ . 1 . 2]" 1
62 1 6 ARG QG 1 7 ILE H 3.650 . 5.500 4.100 3.319 4.784 . 0 0 "[ . 1 . 2]" 1
63 1 7 ILE H 1 7 ILE QG 3.105 . 4.410 4.137 4.017 4.190 . 0 0 "[ . 1 . 2]" 1
64 1 7 ILE H 1 7 ILE MG 3.650 . 5.500 2.367 2.059 2.541 . 0 0 "[ . 1 . 2]" 1
65 1 7 ILE H 1 8 LEU H 3.205 . 4.610 4.404 4.301 4.582 . 0 0 "[ . 1 . 2]" 1
66 1 7 ILE H 1 8 LEU QB 3.650 . 5.500 5.740 5.436 6.093 0.593 10 5 "[ *. *+* . -2]" 1
67 1 7 ILE HA 1 8 LEU H 2.315 . 2.830 2.344 2.294 2.443 . 0 0 "[ . 1 . 2]" 1
68 1 7 ILE HB 1 8 LEU H 2.890 . 3.980 3.982 3.838 4.027 0.047 4 0 "[ . 1 . 2]" 1
69 1 7 ILE HB 1 18 PRO QD 3.585 . 5.370 5.876 5.149 6.481 1.111 2 12 "[*+ *. *-*1 **. ****]" 1
70 1 7 ILE QG 1 7 ILE MG 2.390 . 2.980 2.322 2.114 2.347 . 0 0 "[ . 1 . 2]" 1
71 1 7 ILE QG 1 8 LEU H 2.240 . 2.680 2.004 1.747 2.106 0.053 13 0 "[ . 1 . 2]" 1
72 1 7 ILE QG 1 9 LYS H 3.560 . 5.320 3.621 2.846 4.310 . 0 0 "[ . 1 . 2]" 1
73 1 7 ILE HG12 1 7 ILE MG 2.725 . 3.650 2.394 2.341 2.413 . 0 0 "[ . 1 . 2]" 1
74 1 7 ILE HG12 1 8 LEU H 2.480 . 3.160 2.163 1.986 3.368 0.208 13 0 "[ . 1 . 2]" 1
75 1 7 ILE HG13 1 7 ILE MG 2.725 . 3.650 3.164 2.407 3.209 . 0 0 "[ . 1 . 2]" 1
76 1 7 ILE HG13 1 8 LEU H 2.480 . 3.160 2.573 1.753 2.680 0.047 13 0 "[ . 1 . 2]" 1
77 1 7 ILE MG 1 8 LEU H 2.555 . 3.310 3.367 3.237 3.427 0.117 16 0 "[ . 1 . 2]" 1
78 1 7 ILE MG 1 9 LYS H 2.465 . 3.130 3.094 2.423 3.576 0.446 8 0 "[ . 1 . 2]" 1
79 1 7 ILE MG 1 18 PRO QB 3.315 . 4.830 4.546 3.728 4.787 . 0 0 "[ . 1 . 2]" 1
80 1 7 ILE MG 1 18 PRO QD 3.125 . 4.200 3.504 3.110 3.856 . 0 0 "[ . 1 . 2]" 1
81 1 7 ILE MG 1 18 PRO HG2 3.120 . 4.440 3.249 2.644 3.695 . 0 0 "[ . 1 . 2]" 1
82 1 7 ILE MG 1 18 PRO HG3 3.110 . 4.420 3.287 2.435 3.619 . 0 0 "[ . 1 . 2]" 1
83 1 7 ILE MG 1 21 CYS QB 2.915 . 4.030 3.998 3.485 4.536 0.506 1 1 "[+ . 1 . 2]" 1
84 1 7 ILE MG 1 29 CYS H 3.630 . 5.460 4.128 3.531 4.614 . 0 0 "[ . 1 . 2]" 1
85 1 7 ILE MG 1 29 CYS HB2 2.715 . 3.630 2.783 2.233 3.165 . 0 0 "[ . 1 . 2]" 1
86 1 7 ILE MG 1 29 CYS HB3 2.750 . 3.700 3.357 2.884 3.725 0.025 18 0 "[ . 1 . 2]" 1
87 1 8 LEU H 1 8 LEU QB 2.660 . 3.450 2.474 2.334 2.626 . 0 0 "[ . 1 . 2]" 1
88 1 8 LEU H 1 8 LEU QD 3.650 . 5.500 3.402 2.659 3.676 . 0 0 "[ . 1 . 2]" 1
89 1 8 LEU H 1 9 LYS H 2.850 . 3.900 3.763 3.253 4.175 0.275 4 0 "[ . 1 . 2]" 1
90 1 8 LEU HA 1 8 LEU QD 2.150 . 2.500 2.398 2.001 2.732 0.232 17 0 "[ . 1 . 2]" 1
91 1 8 LEU HA 1 8 LEU HG 2.985 . 4.170 2.611 2.314 2.875 . 0 0 "[ . 1 . 2]" 1
92 1 8 LEU HA 1 9 LYS H 2.325 . 2.850 2.262 2.109 2.477 . 0 0 "[ . 1 . 2]" 1
93 1 8 LEU HA 1 28 TYR QD 2.330 . 2.860 1.945 1.696 2.387 0.104 15 0 "[ . 1 . 2]" 1
94 1 8 LEU HA 1 28 TYR QE 2.635 . 3.470 3.541 3.220 4.050 0.580 8 1 "[ . + 1 . 2]" 1
95 1 8 LEU QD 1 28 TYR QB 3.650 . 5.500 3.387 2.684 4.159 . 0 0 "[ . 1 . 2]" 1
96 1 8 LEU QD 1 28 TYR QD 2.230 . 2.660 2.213 1.801 3.060 0.400 4 0 "[ . 1 . 2]" 1
97 1 8 LEU QD 1 28 TYR QE 2.415 . 3.030 2.404 2.041 2.682 . 0 0 "[ . 1 . 2]" 1
98 1 8 LEU HG 1 28 TYR QD 2.295 . 2.790 3.543 2.397 3.834 1.044 2 16 "[*+* *** **-***** **]" 1
99 1 8 LEU HG 1 28 TYR QE 2.280 . 2.760 4.322 3.286 4.759 1.999 9 20 [***-****+***********] 1
100 1 9 LYS H 1 9 LYS QD 3.650 . 5.500 4.082 3.823 4.783 . 0 0 "[ . 1 . 2]" 1
101 1 9 LYS H 1 9 LYS QG 3.650 . 5.500 4.213 3.720 4.340 . 0 0 "[ . 1 . 2]" 1
102 1 9 LYS H 1 10 LYS H 3.070 . 4.340 4.249 4.140 4.382 0.042 7 0 "[ . 1 . 2]" 1
103 1 9 LYS H 1 28 TYR HA 2.950 . 4.100 4.052 3.699 4.372 0.272 15 0 "[ . 1 . 2]" 1
104 1 9 LYS H 1 28 TYR QB 2.820 . 3.840 3.084 2.848 3.222 . 0 0 "[ . 1 . 2]" 1
105 1 9 LYS H 1 28 TYR QD 2.595 . 3.390 2.795 2.532 3.091 . 0 0 "[ . 1 . 2]" 1
106 1 9 LYS H 1 28 TYR QE 3.450 . 5.100 4.315 4.080 4.571 . 0 0 "[ . 1 . 2]" 1
107 1 9 LYS H 1 29 CYS HB2 2.740 . 3.680 3.178 3.107 3.227 . 0 0 "[ . 1 . 2]" 1
108 1 9 LYS H 1 29 CYS HB3 3.595 . 5.390 4.906 4.839 4.982 . 0 0 "[ . 1 . 2]" 1
109 1 9 LYS HA 1 9 LYS QD 2.470 . 3.140 3.569 3.089 3.780 0.640 9 11 "[-* ** +1 **.****2]" 1
110 1 9 LYS HA 1 9 LYS QG 2.790 . 3.780 2.525 2.402 2.891 . 0 0 "[ . 1 . 2]" 1
111 1 9 LYS HA 1 10 LYS H 2.100 . 2.400 2.177 2.142 2.196 . 0 0 "[ . 1 . 2]" 1
112 1 9 LYS HA 1 10 LYS HA 3.440 . 5.080 4.368 4.333 4.399 . 0 0 "[ . 1 . 2]" 1
113 1 9 LYS HA 1 28 TYR QD 3.230 . 4.660 4.309 4.095 4.473 . 0 0 "[ . 1 . 2]" 1
114 1 9 LYS HA 1 28 TYR QE 3.480 . 5.160 4.308 3.954 4.598 . 0 0 "[ . 1 . 2]" 1
115 1 9 LYS QB 1 9 LYS QZ 3.650 . 5.500 3.828 3.614 4.029 . 0 0 "[ . 1 . 2]" 1
116 1 9 LYS QB 1 18 PRO QD 2.995 . 4.190 3.739 3.205 4.043 . 0 0 "[ . 1 . 2]" 1
117 1 9 LYS QB 1 28 TYR HA 3.605 . 5.410 4.938 4.760 5.144 . 0 0 "[ . 1 . 2]" 1
118 1 9 LYS QD 1 10 LYS H 3.025 . 4.250 3.463 2.852 3.799 . 0 0 "[ . 1 . 2]" 1
119 1 9 LYS QE 1 11 CYS H 3.555 . 5.310 5.053 4.421 5.396 0.086 18 0 "[ . 1 . 2]" 1
120 1 9 LYS QE 1 11 CYS HA 3.070 . 4.340 3.194 2.310 3.650 . 0 0 "[ . 1 . 2]" 1
121 1 9 LYS QG 1 9 LYS QZ 3.650 . 5.500 2.630 2.158 3.367 . 0 0 "[ . 1 . 2]" 1
122 1 9 LYS QG 1 10 LYS H 2.855 . 3.910 2.826 2.542 3.194 . 0 0 "[ . 1 . 2]" 1
123 1 9 LYS O 1 29 CYS H 0.000 . 2.000 1.971 1.799 2.065 0.065 16 0 "[ . 1 . 2]" 1
124 1 9 LYS O 1 29 CYS N 0.000 . 3.000 2.830 2.701 2.924 . 0 0 "[ . 1 . 2]" 1
125 1 10 LYS H 1 10 LYS HG2 3.650 . 5.500 3.832 3.606 4.152 . 0 0 "[ . 1 . 2]" 1
126 1 10 LYS H 1 10 LYS HG3 3.650 . 5.500 2.970 2.602 3.965 . 0 0 "[ . 1 . 2]" 1
127 1 10 LYS H 1 28 TYR QD 3.225 . 4.650 4.607 4.540 4.676 0.026 10 0 "[ . 1 . 2]" 1
128 1 10 LYS H 1 28 TYR QE 3.110 . 4.420 4.425 4.286 4.510 0.090 7 0 "[ . 1 . 2]" 1
129 1 10 LYS HA 1 10 LYS QE 2.740 . 3.680 4.155 3.741 4.633 0.953 7 9 "[ ** . + *1** - ** 2]" 1
130 1 10 LYS HA 1 10 LYS HG2 2.340 . 2.880 2.292 2.020 2.541 . 0 0 "[ . 1 . 2]" 1
131 1 10 LYS HA 1 11 CYS H 2.200 . 2.600 2.120 2.076 2.249 . 0 0 "[ . 1 . 2]" 1
132 1 10 LYS HA 1 28 TYR H 3.540 . 5.280 4.646 4.531 4.776 . 0 0 "[ . 1 . 2]" 1
133 1 10 LYS HA 1 28 TYR HA 2.235 . 2.670 2.256 2.085 2.395 . 0 0 "[ . 1 . 2]" 1
134 1 10 LYS HA 1 28 TYR QB 3.340 . 4.880 4.063 3.941 4.239 . 0 0 "[ . 1 . 2]" 1
135 1 10 LYS HA 1 28 TYR QD 2.475 . 3.150 3.186 2.940 3.334 0.184 18 0 "[ . 1 . 2]" 1
136 1 10 LYS HA 1 28 TYR QE 2.810 . 3.820 3.918 3.762 4.031 0.211 13 0 "[ . 1 . 2]" 1
137 1 10 LYS QB 1 10 LYS QZ 3.570 . 5.340 3.142 1.836 3.977 . 0 0 "[ . 1 . 2]" 1
138 1 10 LYS QB 1 11 CYS H 3.095 . 4.390 3.308 3.123 3.729 . 0 0 "[ . 1 . 2]" 1
139 1 10 LYS QE 1 28 TYR QD 3.350 . 4.900 4.150 3.336 5.002 0.102 16 0 "[ . 1 . 2]" 1
140 1 10 LYS HG2 1 10 LYS QZ 3.650 . 5.500 2.912 1.779 3.778 0.021 17 0 "[ . 1 . 2]" 1
141 1 10 LYS HG2 1 11 CYS H 2.675 . 3.550 3.838 3.398 4.034 0.484 16 0 "[ . 1 . 2]" 1
142 1 10 LYS HG2 1 28 TYR HA 3.400 . 5.000 3.942 3.603 4.375 . 0 0 "[ . 1 . 2]" 1
143 1 10 LYS HG2 1 28 TYR QD 2.460 . 3.120 2.929 2.535 3.351 0.231 7 0 "[ . 1 . 2]" 1
144 1 10 LYS HG2 1 28 TYR QE 2.390 . 2.980 2.436 2.175 2.809 . 0 0 "[ . 1 . 2]" 1
145 1 10 LYS HG3 1 10 LYS QZ 3.650 . 5.500 3.608 2.663 4.114 . 0 0 "[ . 1 . 2]" 1
146 1 10 LYS HG3 1 28 TYR QD 2.745 . 3.690 3.869 3.708 3.952 0.262 19 0 "[ . 1 . 2]" 1
147 1 10 LYS HG3 1 28 TYR QE 2.245 . 2.690 2.730 2.574 2.781 0.091 7 0 "[ . 1 . 2]" 1
148 1 11 CYS H 1 12 ARG H 3.600 . 5.400 4.510 4.436 4.571 . 0 0 "[ . 1 . 2]" 1
149 1 11 CYS H 1 27 GLY O 0.000 . 2.000 2.043 1.961 2.101 0.101 3 0 "[ . 1 . 2]" 1
150 1 11 CYS H 1 28 TYR HA 2.145 . 2.490 2.462 2.088 2.807 0.317 2 0 "[ . 1 . 2]" 1
151 1 11 CYS H 1 28 TYR QB 3.520 . 5.240 4.602 4.269 4.907 . 0 0 "[ . 1 . 2]" 1
152 1 11 CYS H 1 28 TYR QD 3.145 . 4.490 4.162 3.944 4.378 . 0 0 "[ . 1 . 2]" 1
153 1 11 CYS HA 1 11 CYS HB2 2.175 . 2.550 2.508 2.450 2.570 0.020 2 0 "[ . 1 . 2]" 1
154 1 11 CYS HA 1 12 ARG QG 3.140 . 4.480 3.736 3.453 4.245 . 0 0 "[ . 1 . 2]" 1
155 1 11 CYS HA 1 16 ASP QB 2.415 . 3.030 3.299 2.788 4.353 1.323 17 5 "[ . *1 - .*+ *2]" 1
156 1 11 CYS HB2 1 12 ARG H 2.775 . 3.750 2.905 2.673 3.065 . 0 0 "[ . 1 . 2]" 1
157 1 11 CYS HB2 1 13 ARG H 2.250 . 2.700 2.408 2.232 2.627 . 0 0 "[ . 1 . 2]" 1
158 1 11 CYS HB2 1 14 ASP HA 3.540 . 5.280 4.262 3.878 4.429 . 0 0 "[ . 1 . 2]" 1
159 1 11 CYS HB2 1 16 ASP H 3.650 . 5.500 4.709 4.212 5.187 . 0 0 "[ . 1 . 2]" 1
160 1 11 CYS HB2 1 23 CYS QB 3.420 . 5.040 2.706 2.434 3.100 . 0 0 "[ . 1 . 2]" 1
161 1 11 CYS HB3 1 12 ARG H 2.955 . 4.110 3.888 3.798 3.949 . 0 0 "[ . 1 . 2]" 1
162 1 11 CYS HB3 1 28 TYR HA 3.390 . 4.980 3.940 3.612 4.369 . 0 0 "[ . 1 . 2]" 1
163 1 11 CYS N 1 27 GLY O 0.000 . 3.000 2.923 2.875 2.992 . 0 0 "[ . 1 . 2]" 1
164 1 12 ARG H 1 12 ARG QB 2.825 . 3.850 2.619 2.463 2.964 . 0 0 "[ . 1 . 2]" 1
165 1 12 ARG H 1 12 ARG HE 3.650 . 5.500 4.012 2.555 5.426 . 0 0 "[ . 1 . 2]" 1
166 1 12 ARG H 1 12 ARG HG2 2.865 . 3.930 2.898 2.001 3.982 0.052 10 0 "[ . 1 . 2]" 1
167 1 12 ARG H 1 12 ARG QG 2.600 . 3.400 2.421 1.986 2.792 . 0 0 "[ . 1 . 2]" 1
168 1 12 ARG H 1 12 ARG HG3 2.865 . 3.930 3.340 2.476 4.045 0.115 16 0 "[ . 1 . 2]" 1
169 1 12 ARG H 1 13 ARG H 2.240 . 2.680 1.963 1.777 2.181 0.023 15 0 "[ . 1 . 2]" 1
170 1 12 ARG H 1 13 ARG HA 3.340 . 4.880 4.630 4.411 4.848 . 0 0 "[ . 1 . 2]" 1
171 1 12 ARG H 1 13 ARG QG 3.470 . 5.140 3.579 3.348 3.897 . 0 0 "[ . 1 . 2]" 1
172 1 12 ARG H 1 16 ASP H 3.560 . 5.320 4.627 4.350 4.872 . 0 0 "[ . 1 . 2]" 1
173 1 12 ARG H 1 16 ASP QB 2.975 . 4.150 2.365 2.163 2.850 . 0 0 "[ . 1 . 2]" 1
174 1 12 ARG HA 1 12 ARG HE 3.550 . 5.300 4.347 1.790 5.202 0.010 16 0 "[ . 1 . 2]" 1
175 1 12 ARG HA 1 12 ARG HG2 2.885 . 3.970 3.200 2.651 3.747 . 0 0 "[ . 1 . 2]" 1
176 1 12 ARG HA 1 12 ARG QG 2.605 . 3.410 2.961 2.480 3.359 . 0 0 "[ . 1 . 2]" 1
177 1 12 ARG HA 1 12 ARG HG3 2.885 . 3.970 3.524 2.885 3.979 0.009 6 0 "[ . 1 . 2]" 1
178 1 12 ARG HA 1 13 ARG H 2.650 . 3.500 3.239 3.117 3.362 . 0 0 "[ . 1 . 2]" 1
179 1 12 ARG QB 1 12 ARG QD 2.925 . 4.050 2.346 2.109 2.858 . 0 0 "[ . 1 . 2]" 1
180 1 12 ARG QB 1 12 ARG HE 3.165 . 4.530 2.648 2.065 4.017 . 0 0 "[ . 1 . 2]" 1
181 1 12 ARG QB 1 13 ARG H 2.910 . 4.020 3.445 3.015 3.858 . 0 0 "[ . 1 . 2]" 1
182 1 12 ARG QG 1 13 ARG H 3.095 . 4.390 3.704 2.953 4.276 . 0 0 "[ . 1 . 2]" 1
183 1 13 ARG H 1 13 ARG HG2 3.650 . 5.500 3.015 2.899 3.123 . 0 0 "[ . 1 . 2]" 1
184 1 13 ARG H 1 13 ARG HG3 3.650 . 5.500 3.681 3.335 3.966 . 0 0 "[ . 1 . 2]" 1
185 1 13 ARG H 1 14 ASP H 3.135 . 4.470 4.242 4.180 4.290 . 0 0 "[ . 1 . 2]" 1
186 1 13 ARG H 1 16 ASP H 2.880 . 3.960 3.749 3.570 3.919 . 0 0 "[ . 1 . 2]" 1
187 1 13 ARG H 1 16 ASP QB 3.015 . 4.230 2.368 2.022 2.766 . 0 0 "[ . 1 . 2]" 1
188 1 13 ARG H 1 23 CYS HA 3.650 . 5.500 5.352 5.093 5.627 0.127 4 0 "[ . 1 . 2]" 1
189 1 13 ARG H 1 23 CYS QB 3.125 . 4.450 3.467 3.240 3.663 . 0 0 "[ . 1 . 2]" 1
190 1 13 ARG HA 1 13 ARG QD 3.430 . 5.060 4.526 4.270 4.580 . 0 0 "[ . 1 . 2]" 1
191 1 13 ARG HA 1 13 ARG HE 3.650 . 5.500 4.573 4.021 5.783 0.283 14 0 "[ . 1 . 2]" 1
192 1 13 ARG HA 1 14 ASP H 2.160 . 2.520 2.404 2.332 2.476 . 0 0 "[ . 1 . 2]" 1
193 1 13 ARG HA 1 14 ASP HA 3.545 . 5.290 4.294 4.276 4.311 . 0 0 "[ . 1 . 2]" 1
194 1 13 ARG HA 1 15 SER H 3.035 . 4.270 4.366 4.195 4.511 0.241 4 0 "[ . 1 . 2]" 1
195 1 13 ARG HA 1 16 ASP QB 3.150 . 4.500 4.263 4.060 4.509 0.009 20 0 "[ . 1 . 2]" 1
196 1 13 ARG HA 1 23 CYS QB 2.835 . 3.870 3.038 2.672 3.327 . 0 0 "[ . 1 . 2]" 1
197 1 13 ARG HB2 1 13 ARG QD 2.990 . 4.180 2.618 2.263 3.030 . 0 0 "[ . 1 . 2]" 1
198 1 13 ARG HB2 1 13 ARG HE 3.650 . 5.500 3.172 1.837 4.112 . 0 0 "[ . 1 . 2]" 1
199 1 13 ARG HB2 1 14 ASP H 2.655 . 3.510 2.435 2.347 2.522 . 0 0 "[ . 1 . 2]" 1
200 1 13 ARG HB2 1 15 SER H 2.660 . 3.520 2.815 2.632 3.046 . 0 0 "[ . 1 . 2]" 1
201 1 13 ARG HB3 1 13 ARG HE 3.650 . 5.500 2.519 1.890 4.473 . 0 0 "[ . 1 . 2]" 1
202 1 13 ARG HB3 1 14 ASP H 2.805 . 3.810 3.708 3.662 3.753 . 0 0 "[ . 1 . 2]" 1
203 1 13 ARG HB3 1 15 SER H 3.135 . 4.470 4.455 4.298 4.635 0.165 17 0 "[ . 1 . 2]" 1
204 1 13 ARG QD 1 15 SER H 3.150 . 4.500 3.782 3.360 4.386 . 0 0 "[ . 1 . 2]" 1
205 1 13 ARG QG 1 14 ASP H 2.895 . 3.990 3.698 3.571 3.801 . 0 0 "[ . 1 . 2]" 1
206 1 13 ARG QG 1 15 SER H 2.740 . 3.680 2.733 2.567 2.895 . 0 0 "[ . 1 . 2]" 1
207 1 13 ARG QG 1 16 ASP H 2.295 . 2.790 2.079 1.861 2.224 . 0 0 "[ . 1 . 2]" 1
208 1 13 ARG HG2 1 14 ASP H 3.270 . 4.740 4.715 4.578 4.805 0.065 11 0 "[ . 1 . 2]" 1
209 1 13 ARG HG2 1 15 SER H 3.040 . 4.280 4.388 4.192 4.545 0.265 11 0 "[ . 1 . 2]" 1
210 1 13 ARG HG3 1 14 ASP H 3.270 . 4.740 3.867 3.705 4.005 . 0 0 "[ . 1 . 2]" 1
211 1 13 ARG HG3 1 15 SER H 3.040 . 4.280 2.760 2.588 2.929 . 0 0 "[ . 1 . 2]" 1
212 1 13 ARG O 1 16 ASP H 0.000 . 2.000 2.046 2.028 2.064 0.064 4 0 "[ . 1 . 2]" 1
213 1 13 ARG O 1 16 ASP N 0.000 . 3.000 2.876 2.827 2.909 . 0 0 "[ . 1 . 2]" 1
214 1 14 ASP H 1 14 ASP QB 2.305 . 2.810 2.487 2.400 2.710 . 0 0 "[ . 1 . 2]" 1
215 1 14 ASP H 1 15 SER H 2.530 . 3.260 2.722 2.665 2.820 . 0 0 "[ . 1 . 2]" 1
216 1 14 ASP H 1 15 SER QB 3.530 . 5.260 4.796 4.402 4.971 . 0 0 "[ . 1 . 2]" 1
217 1 14 ASP H 1 16 ASP H 3.190 . 4.580 3.994 3.872 4.078 . 0 0 "[ . 1 . 2]" 1
218 1 14 ASP H 1 23 CYS H 3.225 . 4.650 4.129 3.847 4.336 . 0 0 "[ . 1 . 2]" 1
219 1 14 ASP H 1 23 CYS QB 3.650 . 5.500 3.210 2.958 3.381 . 0 0 "[ . 1 . 2]" 1
220 1 14 ASP HA 1 16 ASP H 2.870 . 3.940 3.761 3.569 3.872 . 0 0 "[ . 1 . 2]" 1
221 1 14 ASP HA 1 17 CYS H 3.100 . 4.400 3.468 3.271 4.013 . 0 0 "[ . 1 . 2]" 1
222 1 14 ASP HA 1 22 ILE HA 2.900 . 4.000 2.905 2.524 3.321 . 0 0 "[ . 1 . 2]" 1
223 1 14 ASP HA 1 22 ILE MG 3.650 . 5.500 4.396 3.879 4.760 . 0 0 "[ . 1 . 2]" 1
224 1 14 ASP HA 1 23 CYS H 2.620 . 3.440 2.698 2.137 2.907 . 0 0 "[ . 1 . 2]" 1
225 1 14 ASP HA 1 23 CYS HA 3.650 . 5.500 4.314 4.047 4.491 . 0 0 "[ . 1 . 2]" 1
226 1 14 ASP HA 1 23 CYS QB 2.395 . 2.990 2.770 2.257 2.993 0.003 16 0 "[ . 1 . 2]" 1
227 1 14 ASP QB 1 15 SER H 2.620 . 3.440 2.613 2.373 2.751 . 0 0 "[ . 1 . 2]" 1
228 1 14 ASP QB 1 15 SER HA 3.110 . 4.420 3.893 3.754 3.941 . 0 0 "[ . 1 . 2]" 1
229 1 14 ASP QB 1 22 ILE HA 2.500 . 3.200 3.005 2.805 3.070 . 0 0 "[ . 1 . 2]" 1
230 1 14 ASP QB 1 22 ILE MG 2.760 . 3.720 3.220 2.768 3.506 . 0 0 "[ . 1 . 2]" 1
231 1 14 ASP QB 1 23 CYS H 3.090 . 4.380 3.586 3.025 3.819 . 0 0 "[ . 1 . 2]" 1
232 1 14 ASP HB2 1 22 ILE MG 3.200 . 4.600 4.561 4.213 4.704 0.104 15 0 "[ . 1 . 2]" 1
233 1 14 ASP HB3 1 22 ILE MG 3.200 . 4.600 3.294 2.807 3.631 . 0 0 "[ . 1 . 2]" 1
234 1 15 SER H 1 15 SER QB 2.350 . 2.900 2.532 2.241 2.703 . 0 0 "[ . 1 . 2]" 1
235 1 15 SER H 1 16 ASP H 2.470 . 3.140 2.604 2.552 2.661 . 0 0 "[ . 1 . 2]" 1
236 1 15 SER H 1 16 ASP QB 2.825 . 3.850 4.293 4.231 4.371 0.521 12 3 "[ . 1*+ - 2]" 1
237 1 15 SER HA 1 15 SER QB 2.140 . 2.480 2.299 2.256 2.361 . 0 0 "[ . 1 . 2]" 1
238 1 15 SER HA 1 16 ASP H 2.505 . 3.210 3.414 3.318 3.452 0.242 13 0 "[ . 1 . 2]" 1
239 1 15 SER HA 1 16 ASP QB 3.650 . 5.500 5.105 5.061 5.128 . 0 0 "[ . 1 . 2]" 1
240 1 15 SER HA 1 17 CYS H 2.835 . 3.870 3.669 3.331 3.783 . 0 0 "[ . 1 . 2]" 1
241 1 16 ASP H 1 17 CYS H 2.325 . 2.850 2.317 2.145 2.447 . 0 0 "[ . 1 . 2]" 1
242 1 16 ASP H 1 17 CYS HB2 3.200 . 4.600 4.308 4.135 4.403 . 0 0 "[ . 1 . 2]" 1
243 1 16 ASP H 1 23 CYS QB 3.170 . 4.540 4.950 4.533 5.142 0.602 11 5 "[ . - *+* * 2]" 1
244 1 16 ASP QB 1 17 CYS H 2.560 . 3.320 3.143 2.969 3.394 0.074 2 0 "[ . 1 . 2]" 1
245 1 17 CYS H 1 17 CYS HB2 2.530 . 3.260 2.341 2.278 2.453 . 0 0 "[ . 1 . 2]" 1
246 1 17 CYS H 1 17 CYS HB3 2.850 . 3.900 3.588 3.554 3.669 . 0 0 "[ . 1 . 2]" 1
247 1 17 CYS H 1 18 PRO QD 3.650 . 5.500 4.370 4.343 4.393 . 0 0 "[ . 1 . 2]" 1
248 1 17 CYS H 1 21 CYS QB 3.650 . 5.500 4.814 4.653 4.970 . 0 0 "[ . 1 . 2]" 1
249 1 17 CYS H 1 23 CYS QB 3.650 . 5.500 5.079 4.782 5.340 . 0 0 "[ . 1 . 2]" 1
250 1 17 CYS HA 1 18 PRO QD 2.180 . 2.560 2.019 1.975 2.060 . 0 0 "[ . 1 . 2]" 1
251 1 17 CYS HA 1 18 PRO HG3 3.300 . 4.800 4.408 4.359 4.457 . 0 0 "[ . 1 . 2]" 1
252 1 17 CYS HA 1 21 CYS QB 3.225 . 4.650 3.679 3.576 3.786 . 0 0 "[ . 1 . 2]" 1
253 1 17 CYS HA 1 29 CYS HB2 3.650 . 5.500 4.363 4.127 4.536 . 0 0 "[ . 1 . 2]" 1
254 1 17 CYS HB2 1 18 PRO QD 3.460 . 3.680 3.853 3.799 3.933 0.253 7 0 "[ . 1 . 2]" 1
255 1 17 CYS HB2 1 21 CYS H 3.555 . 5.310 4.473 4.214 4.666 . 0 0 "[ . 1 . 2]" 1
256 1 17 CYS HB2 1 21 CYS QB 2.650 . 3.500 3.044 2.871 3.197 . 0 0 "[ . 1 . 2]" 1
257 1 17 CYS HB2 1 22 ILE H 3.360 . 4.920 4.737 4.546 4.895 . 0 0 "[ . 1 . 2]" 1
258 1 17 CYS HB2 1 22 ILE HA 3.135 . 4.470 3.502 3.210 3.695 . 0 0 "[ . 1 . 2]" 1
259 1 17 CYS HB3 1 18 PRO QD 2.605 . 3.410 2.522 2.427 2.663 . 0 0 "[ . 1 . 2]" 1
260 1 17 CYS HB3 1 21 CYS H 3.140 . 4.480 3.835 3.603 3.996 . 0 0 "[ . 1 . 2]" 1
261 1 17 CYS HB3 1 21 CYS QB 2.295 . 2.790 1.752 1.665 1.829 0.135 1 0 "[ . 1 . 2]" 1
262 1 17 CYS HB3 1 22 ILE H 3.270 . 4.740 4.323 4.289 4.356 . 0 0 "[ . 1 . 2]" 1
263 1 17 CYS HB3 1 30 GLY H 3.505 . 5.210 4.583 4.414 4.895 . 0 0 "[ . 1 . 2]" 1
264 1 18 PRO HA 1 19 GLY H 2.100 . 2.400 2.193 2.166 2.212 . 0 0 "[ . 1 . 2]" 1
265 1 18 PRO HA 1 19 GLY QA 3.145 . 4.490 3.957 3.936 3.970 . 0 0 "[ . 1 . 2]" 1
266 1 18 PRO QB 1 19 GLY H 2.390 . 2.980 3.015 2.993 3.041 0.061 15 0 "[ . 1 . 2]" 1
267 1 18 PRO QB 1 21 CYS H 3.580 . 5.360 4.906 4.848 4.960 . 0 0 "[ . 1 . 2]" 1
268 1 18 PRO QD 1 21 CYS H 3.475 . 5.150 4.693 4.581 4.852 . 0 0 "[ . 1 . 2]" 1
269 1 18 PRO QD 1 21 CYS QB 3.325 . 4.850 2.647 2.513 2.812 . 0 0 "[ . 1 . 2]" 1
270 1 18 PRO QD 1 29 CYS HB2 3.310 . 4.820 3.366 3.136 3.551 . 0 0 "[ . 1 . 2]" 1
271 1 18 PRO HG2 1 21 CYS H 3.305 . 4.810 4.640 4.524 4.720 . 0 0 "[ . 1 . 2]" 1
272 1 18 PRO HG2 1 21 CYS QB 3.295 . 4.790 3.238 3.081 3.338 . 0 0 "[ . 1 . 2]" 1
273 1 18 PRO O 1 21 CYS H 0.000 . 2.000 2.077 2.037 2.095 0.095 20 0 "[ . 1 . 2]" 1
274 1 18 PRO O 1 21 CYS N 0.000 . 3.000 2.998 2.972 3.018 0.018 18 0 "[ . 1 . 2]" 1
275 1 19 GLY H 1 19 GLY QA 2.285 . 2.770 2.192 2.182 2.199 . 0 0 "[ . 1 . 2]" 1
276 1 19 GLY QA 1 20 GLU H 2.405 . 3.010 2.110 2.089 2.126 . 0 0 "[ . 1 . 2]" 1
277 1 19 GLY QA 1 20 GLU QB 3.230 . 4.660 4.129 4.028 4.186 . 0 0 "[ . 1 . 2]" 1
278 1 19 GLY QA 1 20 GLU QG 3.255 . 4.710 3.569 3.410 3.786 . 0 0 "[ . 1 . 2]" 1
279 1 19 GLY QA 1 21 CYS H 3.110 . 4.420 3.321 3.249 3.428 . 0 0 "[ . 1 . 2]" 1
280 1 20 GLU H 1 20 GLU QG 2.840 . 3.880 2.645 1.992 3.137 . 0 0 "[ . 1 . 2]" 1
281 1 20 GLU H 1 21 CYS H 2.515 . 3.230 2.626 2.495 2.827 . 0 0 "[ . 1 . 2]" 1
282 1 20 GLU H 1 21 CYS QB 3.430 . 5.060 4.663 4.502 4.801 . 0 0 "[ . 1 . 2]" 1
283 1 20 GLU HA 1 20 GLU QB 2.075 . 2.350 2.363 2.173 2.438 0.088 16 0 "[ . 1 . 2]" 1
284 1 20 GLU QB 1 20 GLU QG 2.050 . 2.300 2.064 2.005 2.085 . 0 0 "[ . 1 . 2]" 1
285 1 20 GLU QB 1 21 CYS H 3.080 . 4.360 3.718 3.537 4.020 . 0 0 "[ . 1 . 2]" 1
286 1 20 GLU HB2 1 21 CYS H 3.430 . 5.060 3.999 3.733 4.422 . 0 0 "[ . 1 . 2]" 1
287 1 20 GLU HB3 1 21 CYS H 3.430 . 5.060 4.427 4.372 4.627 . 0 0 "[ . 1 . 2]" 1
288 1 20 GLU QG 1 21 CYS H 3.340 . 4.880 4.446 3.624 4.700 . 0 0 "[ . 1 . 2]" 1
289 1 21 CYS H 1 21 CYS QB 2.250 . 2.700 2.382 2.298 2.447 . 0 0 "[ . 1 . 2]" 1
290 1 21 CYS H 1 22 ILE H 3.455 . 5.110 4.610 4.583 4.652 . 0 0 "[ . 1 . 2]" 1
291 1 21 CYS HA 1 30 GLY H 3.650 . 5.500 4.302 4.079 4.655 . 0 0 "[ . 1 . 2]" 1
292 1 21 CYS QB 1 22 ILE H 2.830 . 3.860 2.875 2.710 2.969 . 0 0 "[ . 1 . 2]" 1
293 1 21 CYS QB 1 22 ILE HA 3.365 . 4.930 4.190 4.131 4.230 . 0 0 "[ . 1 . 2]" 1
294 1 21 CYS QB 1 29 CYS HA 3.425 . 5.050 3.522 3.428 3.673 . 0 0 "[ . 1 . 2]" 1
295 1 22 ILE H 1 22 ILE QG 3.650 . 5.500 2.095 2.019 2.226 . 0 0 "[ . 1 . 2]" 1
296 1 22 ILE H 1 22 ILE MG 3.650 . 5.500 2.832 2.490 3.095 . 0 0 "[ . 1 . 2]" 1
297 1 22 ILE H 1 23 CYS H 3.355 . 4.910 4.501 4.476 4.511 . 0 0 "[ . 1 . 2]" 1
298 1 22 ILE H 1 29 CYS HA 3.590 . 5.380 4.376 4.304 4.419 . 0 0 "[ . 1 . 2]" 1
299 1 22 ILE H 1 30 GLY H 2.575 . 3.350 2.873 2.716 3.042 . 0 0 "[ . 1 . 2]" 1
300 1 22 ILE H 1 30 GLY QA 3.570 . 5.340 3.801 3.598 4.059 . 0 0 "[ . 1 . 2]" 1
301 1 22 ILE H 1 30 GLY O 0.000 . 2.000 1.849 1.701 2.050 0.050 4 0 "[ . 1 . 2]" 1
302 1 22 ILE HA 1 22 ILE MG 2.100 . 2.400 2.305 2.148 2.417 0.017 12 0 "[ . 1 . 2]" 1
303 1 22 ILE HA 1 23 CYS H 2.420 . 3.040 2.317 2.259 2.404 . 0 0 "[ . 1 . 2]" 1
304 1 22 ILE HA 1 23 CYS HA 3.650 . 5.500 4.306 4.280 4.318 . 0 0 "[ . 1 . 2]" 1
305 1 22 ILE HB 1 22 ILE QG 2.300 . 2.800 2.373 2.363 2.396 . 0 0 "[ . 1 . 2]" 1
306 1 22 ILE HB 1 23 CYS H 2.400 . 3.000 2.541 2.412 2.594 . 0 0 "[ . 1 . 2]" 1
307 1 22 ILE HB 1 30 GLY H 3.510 . 5.220 5.182 5.092 5.369 0.149 4 0 "[ . 1 . 2]" 1
308 1 22 ILE MG 1 23 CYS H 2.155 . 2.510 3.664 3.584 3.802 1.292 15 20 [**************+****-] 1
309 1 22 ILE MG 1 24 LYS HA 3.390 . 4.980 5.988 5.864 6.164 1.184 4 20 [***+**-*************] 1
310 1 22 ILE N 1 30 GLY O 0.000 . 3.000 2.827 2.682 3.002 0.002 16 0 "[ . 1 . 2]" 1
311 1 22 ILE O 1 30 GLY H 0.000 . 2.000 1.837 1.729 1.992 . 0 0 "[ . 1 . 2]" 1
312 1 22 ILE O 1 30 GLY N 0.000 . 3.000 2.818 2.705 2.977 . 0 0 "[ . 1 . 2]" 1
313 1 23 CYS H 1 23 CYS QB 2.550 . 3.300 2.275 2.245 2.308 . 0 0 "[ . 1 . 2]" 1
314 1 23 CYS H 1 24 LYS H 3.130 . 4.460 4.226 4.168 4.313 . 0 0 "[ . 1 . 2]" 1
315 1 23 CYS H 1 24 LYS HA 3.505 . 5.210 5.074 4.985 5.243 0.033 1 0 "[ . 1 . 2]" 1
316 1 23 CYS HA 1 24 LYS H 2.100 . 2.400 2.202 2.080 2.240 . 0 0 "[ . 1 . 2]" 1
317 1 23 CYS HA 1 29 CYS HA 2.250 . 2.700 2.857 2.727 2.921 0.221 19 0 "[ . 1 . 2]" 1
318 1 23 CYS HA 1 30 GLY H 3.650 . 5.500 3.734 3.659 3.830 . 0 0 "[ . 1 . 2]" 1
319 1 23 CYS QB 1 29 CYS HA 3.515 . 5.230 4.683 4.551 4.785 . 0 0 "[ . 1 . 2]" 1
320 1 24 LYS H 1 25 GLY H 3.315 . 4.830 4.617 4.562 4.641 . 0 0 "[ . 1 . 2]" 1
321 1 24 LYS H 1 27 GLY H 3.265 . 4.730 4.393 4.224 4.791 0.061 19 0 "[ . 1 . 2]" 1
322 1 24 LYS H 1 28 TYR H 3.040 . 4.280 3.685 3.255 3.941 . 0 0 "[ . 1 . 2]" 1
323 1 24 LYS H 1 28 TYR O 0.000 . 2.000 2.077 1.845 2.156 0.156 8 0 "[ . 1 . 2]" 1
324 1 24 LYS H 1 29 CYS HA 2.355 . 2.910 3.295 3.087 3.422 0.512 2 1 "[ + . 1 . 2]" 1
325 1 24 LYS H 1 30 GLY H 2.600 . 3.400 3.284 3.251 3.334 . 0 0 "[ . 1 . 2]" 1
326 1 24 LYS HA 1 25 GLY H 2.340 . 2.880 2.344 2.297 2.454 . 0 0 "[ . 1 . 2]" 1
327 1 24 LYS HA 1 26 ASN H 3.320 . 4.840 4.269 4.036 4.615 . 0 0 "[ . 1 . 2]" 1
328 1 24 LYS QB 1 25 GLY H 2.865 . 3.930 2.574 2.187 3.181 . 0 0 "[ . 1 . 2]" 1
329 1 24 LYS QB 1 26 ASN H 3.405 . 5.010 3.041 2.490 3.335 . 0 0 "[ . 1 . 2]" 1
330 1 24 LYS QB 1 29 CYS HA 3.430 . 5.060 4.847 4.252 5.115 0.055 16 0 "[ . 1 . 2]" 1
331 1 24 LYS QB 1 30 GLY QA 2.840 . 3.880 3.776 3.536 3.981 0.101 6 0 "[ . 1 . 2]" 1
332 1 24 LYS HB2 1 25 GLY H 3.230 . 4.660 2.823 2.206 4.160 . 0 0 "[ . 1 . 2]" 1
333 1 24 LYS HB2 1 30 GLY H 3.650 . 5.500 5.302 3.477 5.629 0.129 9 0 "[ . 1 . 2]" 1
334 1 24 LYS HB3 1 25 GLY H 3.230 . 4.660 3.656 2.586 4.033 . 0 0 "[ . 1 . 2]" 1
335 1 24 LYS HB3 1 30 GLY H 3.650 . 5.500 4.232 3.837 5.541 0.041 1 0 "[ . 1 . 2]" 1
336 1 24 LYS QG 1 27 GLY H 3.650 . 5.500 3.496 2.703 5.173 . 0 0 "[ . 1 . 2]" 1
337 1 24 LYS QG 1 30 GLY QA 3.170 . 4.540 3.688 2.340 4.329 . 0 0 "[ . 1 . 2]" 1
338 1 24 LYS N 1 28 TYR O 0.000 . 3.000 2.967 2.749 3.068 0.068 16 0 "[ . 1 . 2]" 1
339 1 24 LYS O 1 27 GLY H 0.000 . 2.000 1.798 1.721 2.029 0.029 10 0 "[ . 1 . 2]" 1
340 1 24 LYS O 1 27 GLY N 0.000 . 3.000 2.723 2.642 2.898 . 0 0 "[ . 1 . 2]" 1
341 1 24 LYS O 1 28 TYR H 0.000 . 2.000 3.054 2.955 3.195 1.195 6 20 [**-**+**************] 1
342 1 25 GLY H 1 25 GLY QA 2.190 . 2.580 2.181 2.162 2.190 . 0 0 "[ . 1 . 2]" 1
343 1 25 GLY H 1 26 ASN H 2.270 . 2.740 2.918 2.802 3.038 0.298 5 0 "[ . 1 . 2]" 1
344 1 25 GLY QA 1 26 ASN H 2.560 . 3.320 2.792 2.738 2.812 . 0 0 "[ . 1 . 2]" 1
345 1 25 GLY QA 1 26 ASN HA 3.135 . 4.470 4.056 3.950 4.099 . 0 0 "[ . 1 . 2]" 1
346 1 25 GLY QA 1 26 ASN QB 3.455 . 5.110 4.317 4.269 4.423 . 0 0 "[ . 1 . 2]" 1
347 1 26 ASN H 1 27 GLY H 2.535 . 3.270 2.659 2.544 2.857 . 0 0 "[ . 1 . 2]" 1
348 1 26 ASN H 1 27 GLY HA2 3.600 . 5.400 4.962 4.870 5.015 . 0 0 "[ . 1 . 2]" 1
349 1 26 ASN H 1 28 TYR H 3.210 . 4.620 3.832 3.658 3.938 . 0 0 "[ . 1 . 2]" 1
350 1 26 ASN HA 1 26 ASN QB 2.055 . 2.310 2.224 2.169 2.277 . 0 0 "[ . 1 . 2]" 1
351 1 26 ASN HA 1 28 TYR H 3.650 . 5.500 4.638 4.420 4.936 . 0 0 "[ . 1 . 2]" 1
352 1 26 ASN QB 1 26 ASN QD 2.300 . 2.800 2.044 2.033 2.078 . 0 0 "[ . 1 . 2]" 1
353 1 26 ASN HB2 1 28 TYR QD 3.650 . 5.500 5.212 3.844 5.568 0.068 9 0 "[ . 1 . 2]" 1
354 1 26 ASN HB3 1 28 TYR QD 3.650 . 5.500 4.911 4.636 5.534 0.034 19 0 "[ . 1 . 2]" 1
355 1 26 ASN QD 1 28 TYR QB . . 3.550 1.692 1.623 1.873 0.177 20 0 "[ . 1 . 2]" 1
356 1 26 ASN QD 1 28 TYR QD 2.975 . 4.150 2.863 2.643 3.053 . 0 0 "[ . 1 . 2]" 1
357 1 26 ASN QD 1 29 CYS H 3.425 . 5.050 4.969 4.752 5.359 0.309 10 0 "[ . 1 . 2]" 1
358 1 27 GLY H 1 28 TYR H 2.505 . 3.210 2.337 2.182 2.738 . 0 0 "[ . 1 . 2]" 1
359 1 27 GLY H 1 28 TYR QD 3.615 . 5.430 4.346 4.227 4.522 . 0 0 "[ . 1 . 2]" 1
360 1 27 GLY HA2 1 28 TYR QD 3.300 . 4.800 4.143 4.012 4.251 . 0 0 "[ . 1 . 2]" 1
361 1 27 GLY HA3 1 28 TYR QD 3.650 . 5.500 3.175 2.990 3.384 . 0 0 "[ . 1 . 2]" 1
362 1 27 GLY HA3 1 28 TYR QE 3.650 . 5.500 4.504 4.221 4.743 . 0 0 "[ . 1 . 2]" 1
363 1 28 TYR H 1 28 TYR QD 2.750 . 3.700 2.992 2.827 3.142 . 0 0 "[ . 1 . 2]" 1
364 1 28 TYR H 1 29 CYS H 2.460 . 3.120 4.404 4.367 4.422 1.302 6 20 [**-**+**************] 1
365 1 28 TYR HA 1 28 TYR QD 2.350 . 2.900 2.803 2.684 2.914 0.014 3 0 "[ . 1 . 2]" 1
366 1 28 TYR HA 1 29 CYS HB2 3.570 . 5.340 4.575 4.510 4.661 . 0 0 "[ . 1 . 2]" 1
367 1 28 TYR QB 1 29 CYS H 2.785 . 3.150 2.381 2.217 2.514 . 0 0 "[ . 1 . 2]" 1
368 1 28 TYR QD 1 29 CYS H 3.170 . 4.540 3.828 3.698 3.899 . 0 0 "[ . 1 . 2]" 1
369 1 29 CYS H 1 29 CYS HB2 2.510 . 3.220 2.323 2.292 2.369 . 0 0 "[ . 1 . 2]" 1
370 1 29 CYS H 1 29 CYS HB3 2.800 . 3.800 3.571 3.556 3.586 . 0 0 "[ . 1 . 2]" 1
371 1 29 CYS H 1 30 GLY H 3.170 . 4.540 4.494 4.422 4.548 0.008 6 0 "[ . 1 . 2]" 1
372 1 29 CYS HA 1 30 GLY HA2 3.420 . 5.040 4.395 4.356 4.420 . 0 0 "[ . 1 . 2]" 1
373 1 29 CYS HA 1 30 GLY QA 3.085 . 4.370 3.898 3.885 3.918 . 0 0 "[ . 1 . 2]" 1
374 1 29 CYS HA 1 30 GLY HA3 3.420 . 5.040 4.356 4.320 4.384 . 0 0 "[ . 1 . 2]" 1
375 1 29 CYS HB2 1 30 GLY H 3.095 . 4.390 4.330 4.223 4.412 0.022 2 0 "[ . 1 . 2]" 1
376 1 29 CYS HB3 1 30 GLY H 2.685 . 3.570 3.395 3.220 3.549 . 0 0 "[ . 1 . 2]" 1
377 1 29 CYS HB3 1 30 GLY QA 3.560 . 5.320 4.031 3.974 4.088 . 0 0 "[ . 1 . 2]" 1
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