NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
640734 |
6ppc   |
30626 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6ppc
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 391
_Distance_constraint_stats_list.Viol_count 502
_Distance_constraint_stats_list.Viol_total 193.929
_Distance_constraint_stats_list.Viol_max 0.176
_Distance_constraint_stats_list.Viol_rms 0.0105
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0258
_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 GLU 0.001 0.001 10 0 "[ . 1 .]"
1 2 ASP 0.001 0.001 10 0 "[ . 1 .]"
1 3 CYS 0.037 0.006 15 0 "[ . 1 .]"
1 4 GLY 0.001 0.001 3 0 "[ . 1 .]"
1 5 SER 0.000 0.000 . 0 "[ . 1 .]"
1 6 ASP 0.021 0.013 15 0 "[ . 1 .]"
1 7 CYS 0.753 0.050 15 0 "[ . 1 .]"
1 8 MET 0.002 0.001 12 0 "[ . 1 .]"
1 9 PRO 0.808 0.176 12 0 "[ . 1 .]"
1 10 CYS 0.932 0.176 12 0 "[ . 1 .]"
1 11 GLY 0.015 0.009 13 0 "[ . 1 .]"
1 12 GLY 0.015 0.009 13 0 "[ . 1 .]"
1 13 GLU 0.210 0.022 11 0 "[ . 1 .]"
1 14 CYS 0.840 0.048 13 0 "[ . 1 .]"
1 15 CYS 1.459 0.090 11 0 "[ . 1 .]"
1 16 CYS 0.510 0.050 15 0 "[ . 1 .]"
1 17 GLU 0.272 0.022 14 0 "[ . 1 .]"
1 18 PRO 0.366 0.031 11 0 "[ . 1 .]"
1 19 ASN 1.607 0.090 11 0 "[ . 1 .]"
1 20 SER 1.998 0.046 8 0 "[ . 1 .]"
1 21 CYS 3.067 0.108 10 0 "[ . 1 .]"
1 22 ILE 5.592 0.108 10 0 "[ . 1 .]"
1 23 ASP 0.829 0.057 6 0 "[ . 1 .]"
1 24 GLY 0.133 0.010 4 0 "[ . 1 .]"
1 25 THR 0.733 0.051 12 0 "[ . 1 .]"
1 26 CYS 0.384 0.022 14 0 "[ . 1 .]"
1 27 HIS 4.959 0.055 14 0 "[ . 1 .]"
1 28 HIS 0.024 0.006 8 0 "[ . 1 .]"
1 29 GLU 0.063 0.006 8 0 "[ . 1 .]"
1 30 SER 0.000 0.000 . 0 "[ . 1 .]"
1 31 SER 0.000 0.000 . 0 "[ . 1 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 GLU HA 1 2 ASP H . . 2.800 2.391 2.139 2.721 . 0 0 "[ . 1 .]" 1
2 1 1 GLU QB 1 2 ASP H . . 3.940 3.330 2.114 3.941 0.001 10 0 "[ . 1 .]" 1
3 1 1 GLU QG 1 2 ASP H . . 4.270 3.713 2.193 4.269 . 0 0 "[ . 1 .]" 1
4 1 1 GLU QG 1 2 ASP HA . . 4.450 4.293 3.977 4.443 . 0 0 "[ . 1 .]" 1
5 1 2 ASP H 1 2 ASP HB2 . . 3.690 2.715 2.307 3.666 . 0 0 "[ . 1 .]" 1
6 1 2 ASP H 1 2 ASP QB . . 3.170 2.454 2.246 2.652 . 0 0 "[ . 1 .]" 1
7 1 2 ASP H 1 2 ASP HB3 . . 3.690 3.316 2.562 3.666 . 0 0 "[ . 1 .]" 1
8 1 2 ASP HA 1 3 CYS H . . 2.980 2.368 2.139 2.610 . 0 0 "[ . 1 .]" 1
9 1 2 ASP QB 1 3 CYS H . . 3.410 2.662 2.045 3.385 . 0 0 "[ . 1 .]" 1
10 1 3 CYS H 1 3 CYS HB2 . . 2.900 2.515 2.268 2.774 . 0 0 "[ . 1 .]" 1
11 1 3 CYS H 1 3 CYS HB3 . . 3.660 2.792 2.722 2.856 . 0 0 "[ . 1 .]" 1
12 1 3 CYS H 1 4 GLY H . . 3.520 2.657 2.445 3.008 . 0 0 "[ . 1 .]" 1
13 1 3 CYS H 1 4 GLY QA . . 5.340 4.414 4.170 4.738 . 0 0 "[ . 1 .]" 1
14 1 3 CYS H 1 8 MET HA . . 4.540 4.317 4.018 4.541 0.001 12 0 "[ . 1 .]" 1
15 1 3 CYS H 1 9 PRO HD3 . . 4.390 4.179 3.721 4.391 0.001 12 0 "[ . 1 .]" 1
16 1 3 CYS HB2 1 4 GLY H . . 3.550 3.364 3.316 3.405 . 0 0 "[ . 1 .]" 1
17 1 3 CYS HB2 1 7 CYS HB2 . . 3.970 3.957 3.925 3.972 0.002 4 0 "[ . 1 .]" 1
18 1 3 CYS HB2 1 8 MET HA . . 4.020 3.140 2.982 3.251 . 0 0 "[ . 1 .]" 1
19 1 3 CYS HB2 1 9 PRO HD3 . . 3.660 2.733 2.584 2.815 . 0 0 "[ . 1 .]" 1
20 1 3 CYS HB3 1 4 GLY H . . 3.230 2.001 1.949 2.059 . 0 0 "[ . 1 .]" 1
21 1 3 CYS HB3 1 7 CYS H . . 4.940 4.088 4.011 4.147 . 0 0 "[ . 1 .]" 1
22 1 3 CYS HB3 1 7 CYS HB2 . . 3.200 2.250 2.214 2.264 . 0 0 "[ . 1 .]" 1
23 1 3 CYS HB3 1 7 CYS HB3 . . 3.620 3.619 3.581 3.626 0.006 15 0 "[ . 1 .]" 1
24 1 3 CYS HB3 1 8 MET H . . 4.330 3.998 3.885 4.050 . 0 0 "[ . 1 .]" 1
25 1 3 CYS HB3 1 8 MET HA . . 4.490 3.422 3.359 3.465 . 0 0 "[ . 1 .]" 1
26 1 3 CYS HB3 1 9 PRO HD3 . . 4.330 4.076 3.978 4.123 . 0 0 "[ . 1 .]" 1
27 1 4 GLY H 1 4 GLY HA2 . . 2.940 2.894 2.868 2.917 . 0 0 "[ . 1 .]" 1
28 1 4 GLY H 1 4 GLY HA3 . . 2.940 2.696 2.654 2.738 . 0 0 "[ . 1 .]" 1
29 1 4 GLY H 1 7 CYS H . . 4.990 3.015 2.979 3.052 . 0 0 "[ . 1 .]" 1
30 1 4 GLY H 1 7 CYS HB2 . . 3.900 2.387 2.228 2.525 . 0 0 "[ . 1 .]" 1
31 1 4 GLY H 1 7 CYS HB3 . . 4.280 4.145 3.987 4.281 0.001 3 0 "[ . 1 .]" 1
32 1 4 GLY QA 1 6 ASP H . . 5.160 4.602 4.594 4.609 . 0 0 "[ . 1 .]" 1
33 1 4 GLY QA 1 7 CYS H . . 5.180 3.746 3.704 3.811 . 0 0 "[ . 1 .]" 1
34 1 5 SER H 1 5 SER HA . . 2.860 2.809 2.808 2.810 . 0 0 "[ . 1 .]" 1
35 1 5 SER H 1 5 SER QB . . 2.740 2.540 2.206 2.730 . 0 0 "[ . 1 .]" 1
36 1 5 SER H 1 6 ASP H . . 4.440 4.218 4.212 4.221 . 0 0 "[ . 1 .]" 1
37 1 5 SER H 1 7 CYS H . . 4.600 4.167 4.094 4.276 . 0 0 "[ . 1 .]" 1
38 1 5 SER HA 1 5 SER QB . . 2.410 2.273 2.188 2.381 . 0 0 "[ . 1 .]" 1
39 1 5 SER HA 1 6 ASP H . . 2.690 2.215 2.213 2.218 . 0 0 "[ . 1 .]" 1
40 1 5 SER HA 1 6 ASP HA . . 4.580 4.403 4.402 4.405 . 0 0 "[ . 1 .]" 1
41 1 5 SER HA 1 6 ASP QB . . 4.590 4.329 3.911 4.573 . 0 0 "[ . 1 .]" 1
42 1 5 SER HA 1 7 CYS H . . 4.170 3.921 3.883 3.986 . 0 0 "[ . 1 .]" 1
43 1 5 SER QB 1 6 ASP H . . 4.140 3.736 3.682 3.997 . 0 0 "[ . 1 .]" 1
44 1 5 SER QB 1 6 ASP QB . . 4.570 3.937 3.447 4.556 . 0 0 "[ . 1 .]" 1
45 1 5 SER QB 1 7 CYS H . . 5.280 4.732 4.560 4.951 . 0 0 "[ . 1 .]" 1
46 1 6 ASP H 1 6 ASP HA . . 2.730 2.275 2.274 2.275 . 0 0 "[ . 1 .]" 1
47 1 6 ASP H 1 6 ASP QB . . 3.540 3.278 2.958 3.442 . 0 0 "[ . 1 .]" 1
48 1 6 ASP H 1 7 CYS H . . 3.140 2.611 2.604 2.617 . 0 0 "[ . 1 .]" 1
49 1 6 ASP H 1 7 CYS HB2 . . 5.500 5.230 5.217 5.245 . 0 0 "[ . 1 .]" 1
50 1 6 ASP HA 1 7 CYS HA . . 5.500 4.530 4.503 4.545 . 0 0 "[ . 1 .]" 1
51 1 6 ASP QB 1 7 CYS H . . 4.610 3.787 3.742 3.826 . 0 0 "[ . 1 .]" 1
52 1 6 ASP QB 1 17 GLU QB . . 3.500 2.951 2.764 3.513 0.013 15 0 "[ . 1 .]" 1
53 1 7 CYS H 1 7 CYS HB2 . . 3.620 2.808 2.791 2.838 . 0 0 "[ . 1 .]" 1
54 1 7 CYS H 1 7 CYS HB3 . . 4.170 3.721 3.707 3.746 . 0 0 "[ . 1 .]" 1
55 1 7 CYS H 1 8 MET H . . 4.690 4.539 4.521 4.547 . 0 0 "[ . 1 .]" 1
56 1 7 CYS H 1 8 MET QG . . 5.080 4.710 4.644 4.795 . 0 0 "[ . 1 .]" 1
57 1 7 CYS H 1 16 CYS HA . . 4.680 4.384 4.356 4.465 . 0 0 "[ . 1 .]" 1
58 1 7 CYS HA 1 8 MET HB2 . . 4.650 4.420 4.306 4.515 . 0 0 "[ . 1 .]" 1
59 1 7 CYS HA 1 15 CYS H . . 4.940 4.563 4.353 4.652 . 0 0 "[ . 1 .]" 1
60 1 7 CYS HA 1 16 CYS HA . . 3.450 2.266 2.218 2.349 . 0 0 "[ . 1 .]" 1
61 1 7 CYS HA 1 16 CYS HB3 . . 5.010 4.165 4.030 4.234 . 0 0 "[ . 1 .]" 1
62 1 7 CYS HB2 1 8 MET H . . 3.710 3.353 3.267 3.393 . 0 0 "[ . 1 .]" 1
63 1 7 CYS HB2 1 8 MET HA . . 4.770 4.342 4.313 4.361 . 0 0 "[ . 1 .]" 1
64 1 7 CYS HB2 1 15 CYS H . . 5.060 4.664 4.472 4.792 . 0 0 "[ . 1 .]" 1
65 1 7 CYS HB2 1 16 CYS H . . 5.470 5.504 5.494 5.520 0.050 15 0 "[ . 1 .]" 1
66 1 7 CYS HB2 1 16 CYS HA . . 5.040 4.187 4.168 4.218 . 0 0 "[ . 1 .]" 1
67 1 7 CYS HB3 1 8 MET H . . 3.350 2.638 2.583 2.681 . 0 0 "[ . 1 .]" 1
68 1 7 CYS HB3 1 14 CYS HB3 . . 4.450 4.095 4.040 4.207 . 0 0 "[ . 1 .]" 1
69 1 7 CYS HB3 1 15 CYS H . . 4.330 3.472 3.274 3.589 . 0 0 "[ . 1 .]" 1
70 1 7 CYS HB3 1 16 CYS H . . 5.230 3.807 3.797 3.827 . 0 0 "[ . 1 .]" 1
71 1 7 CYS HB3 1 16 CYS HA . . 3.810 2.881 2.873 2.889 . 0 0 "[ . 1 .]" 1
72 1 7 CYS HB3 1 17 GLU H . . 5.060 5.074 5.066 5.080 0.020 10 0 "[ . 1 .]" 1
73 1 8 MET H 1 8 MET HB2 . . 3.380 2.664 2.595 2.695 . 0 0 "[ . 1 .]" 1
74 1 8 MET H 1 8 MET HB3 . . 3.810 3.787 3.731 3.810 0.000 13 0 "[ . 1 .]" 1
75 1 8 MET H 1 8 MET QG . . 3.300 3.171 3.067 3.282 . 0 0 "[ . 1 .]" 1
76 1 8 MET H 1 9 PRO HD2 . . 5.320 4.813 4.811 4.817 . 0 0 "[ . 1 .]" 1
77 1 8 MET H 1 9 PRO HD3 . . 5.500 4.947 4.942 4.955 . 0 0 "[ . 1 .]" 1
78 1 8 MET H 1 15 CYS H . . 3.450 2.795 2.596 2.879 . 0 0 "[ . 1 .]" 1
79 1 8 MET H 1 15 CYS HB2 . . 4.830 4.563 4.488 4.687 . 0 0 "[ . 1 .]" 1
80 1 8 MET H 1 15 CYS HB3 . . 4.080 3.469 3.428 3.582 . 0 0 "[ . 1 .]" 1
81 1 8 MET H 1 16 CYS H . . 5.200 5.029 4.989 5.093 . 0 0 "[ . 1 .]" 1
82 1 8 MET HA 1 9 PRO QB . . 4.770 4.570 4.566 4.571 . 0 0 "[ . 1 .]" 1
83 1 8 MET HA 1 9 PRO HD2 . . 2.920 2.406 2.389 2.415 . 0 0 "[ . 1 .]" 1
84 1 8 MET HA 1 9 PRO HD3 . . 3.110 2.302 2.296 2.305 . 0 0 "[ . 1 .]" 1
85 1 8 MET HA 1 9 PRO QG . . 4.160 4.006 3.995 4.011 . 0 0 "[ . 1 .]" 1
86 1 8 MET HB2 1 15 CYS H . . 5.030 4.218 4.132 4.272 . 0 0 "[ . 1 .]" 1
87 1 8 MET HB2 1 21 CYS H . . 5.500 3.755 3.663 3.860 . 0 0 "[ . 1 .]" 1
88 1 8 MET HB3 1 9 PRO HD2 . . 3.410 2.025 1.998 2.137 . 0 0 "[ . 1 .]" 1
89 1 8 MET HB3 1 15 CYS H . . 5.500 5.228 5.114 5.336 . 0 0 "[ . 1 .]" 1
90 1 8 MET QG 1 9 PRO HD2 . . 3.780 3.399 3.253 3.612 . 0 0 "[ . 1 .]" 1
91 1 8 MET QG 1 21 CYS H . . 4.680 4.258 4.046 4.381 . 0 0 "[ . 1 .]" 1
92 1 8 MET QG 1 21 CYS HB3 . . 3.830 3.643 3.306 3.781 . 0 0 "[ . 1 .]" 1
93 1 9 PRO HA 1 10 CYS H . . 2.590 2.154 2.151 2.157 . 0 0 "[ . 1 .]" 1
94 1 9 PRO HA 1 10 CYS HB2 . . 4.790 4.355 4.242 4.770 . 0 0 "[ . 1 .]" 1
95 1 9 PRO HA 1 10 CYS HB3 . . 5.500 5.554 5.509 5.676 0.176 12 0 "[ . 1 .]" 1
96 1 9 PRO HA 1 11 GLY H . . 5.280 4.831 4.488 4.929 . 0 0 "[ . 1 .]" 1
97 1 9 PRO HA 1 13 GLU H . . 4.840 4.217 4.127 4.387 . 0 0 "[ . 1 .]" 1
98 1 9 PRO HA 1 14 CYS HA . . 4.220 3.166 2.975 3.246 . 0 0 "[ . 1 .]" 1
99 1 9 PRO HA 1 15 CYS H . . 4.500 4.364 4.300 4.433 . 0 0 "[ . 1 .]" 1
100 1 9 PRO QB 1 10 CYS H . . 3.740 3.429 3.284 3.485 . 0 0 "[ . 1 .]" 1
101 1 9 PRO QG 1 11 GLY H . . 5.500 5.055 4.876 5.124 . 0 0 "[ . 1 .]" 1
102 1 10 CYS H 1 10 CYS HB2 . . 3.160 2.532 2.448 2.856 . 0 0 "[ . 1 .]" 1
103 1 10 CYS H 1 11 GLY H . . 3.980 3.585 3.141 3.704 . 0 0 "[ . 1 .]" 1
104 1 10 CYS H 1 11 GLY HA2 . . 5.500 5.235 4.870 5.336 . 0 0 "[ . 1 .]" 1
105 1 10 CYS H 1 13 GLU H . . 3.500 2.759 2.716 2.815 . 0 0 "[ . 1 .]" 1
106 1 10 CYS H 1 13 GLU HB2 . . 3.680 3.270 3.175 3.450 . 0 0 "[ . 1 .]" 1
107 1 10 CYS H 1 15 CYS H . . 4.410 4.088 3.907 4.434 0.024 11 0 "[ . 1 .]" 1
108 1 10 CYS HA 1 11 GLY H . . 2.830 2.357 2.313 2.528 . 0 0 "[ . 1 .]" 1
109 1 10 CYS HA 1 11 GLY HA3 . . 4.480 4.300 4.300 4.302 . 0 0 "[ . 1 .]" 1
110 1 10 CYS HB2 1 11 GLY H . . 4.840 4.597 4.391 4.650 . 0 0 "[ . 1 .]" 1
111 1 10 CYS HB2 1 13 GLU H . . 4.730 4.092 3.775 4.301 . 0 0 "[ . 1 .]" 1
112 1 10 CYS HB2 1 13 GLU HB2 . . 4.190 2.591 1.988 2.940 . 0 0 "[ . 1 .]" 1
113 1 10 CYS HB3 1 11 GLY H . . 4.570 4.213 4.168 4.383 . 0 0 "[ . 1 .]" 1
114 1 10 CYS HB3 1 13 GLU H . . 5.010 4.355 4.107 5.032 0.022 11 0 "[ . 1 .]" 1
115 1 11 GLY H 1 11 GLY HA3 . . 2.830 2.765 2.760 2.780 . 0 0 "[ . 1 .]" 1
116 1 11 GLY H 1 12 GLY H . . 3.290 3.149 3.083 3.299 0.009 13 0 "[ . 1 .]" 1
117 1 11 GLY H 1 12 GLY QA . . 5.240 4.870 4.842 4.937 . 0 0 "[ . 1 .]" 1
118 1 11 GLY H 1 13 GLU H . . 4.630 3.738 3.650 3.771 . 0 0 "[ . 1 .]" 1
119 1 11 GLY H 1 13 GLU HB2 . . 5.500 5.048 4.837 5.129 . 0 0 "[ . 1 .]" 1
120 1 11 GLY HA2 1 12 GLY H . . 3.070 2.483 2.350 2.541 . 0 0 "[ . 1 .]" 1
121 1 11 GLY HA2 1 13 GLU H . . 4.470 4.053 3.933 4.118 . 0 0 "[ . 1 .]" 1
122 1 11 GLY HA3 1 13 GLU H . . 4.900 4.046 4.002 4.091 . 0 0 "[ . 1 .]" 1
123 1 12 GLY H 1 12 GLY HA2 . . 2.950 2.301 2.296 2.305 . 0 0 "[ . 1 .]" 1
124 1 12 GLY H 1 12 GLY HA3 . . 2.950 2.843 2.823 2.856 . 0 0 "[ . 1 .]" 1
125 1 12 GLY H 1 13 GLU H . . 3.010 2.613 2.577 2.665 . 0 0 "[ . 1 .]" 1
126 1 12 GLY H 1 13 GLU HB2 . . 5.500 5.221 5.177 5.343 . 0 0 "[ . 1 .]" 1
127 1 12 GLY H 1 13 GLU QG . . 4.840 4.368 4.252 4.654 . 0 0 "[ . 1 .]" 1
128 1 12 GLY QA 1 13 GLU QG . . 4.970 3.514 3.354 3.641 . 0 0 "[ . 1 .]" 1
129 1 13 GLU H 1 13 GLU HB2 . . 3.260 2.760 2.716 2.835 . 0 0 "[ . 1 .]" 1
130 1 13 GLU H 1 13 GLU HB3 . . 4.050 3.809 3.784 3.844 . 0 0 "[ . 1 .]" 1
131 1 13 GLU H 1 13 GLU QG . . 3.530 2.665 2.522 2.953 . 0 0 "[ . 1 .]" 1
132 1 13 GLU H 1 14 CYS H . . 4.470 4.369 4.348 4.435 . 0 0 "[ . 1 .]" 1
133 1 13 GLU H 1 14 CYS HB2 . . 5.500 5.475 5.313 5.521 0.021 15 0 "[ . 1 .]" 1
134 1 13 GLU HB2 1 14 CYS H . . 3.310 2.895 2.769 3.311 0.001 13 0 "[ . 1 .]" 1
135 1 13 GLU HB2 1 14 CYS HA . . 4.460 4.302 4.252 4.471 0.011 12 0 "[ . 1 .]" 1
136 1 13 GLU HB3 1 14 CYS H . . 3.110 2.032 1.998 2.232 . 0 0 "[ . 1 .]" 1
137 1 13 GLU QG 1 14 CYS H . . 4.290 3.977 3.885 4.120 . 0 0 "[ . 1 .]" 1
138 1 14 CYS H 1 14 CYS HB2 . . 3.270 3.042 2.968 3.069 . 0 0 "[ . 1 .]" 1
139 1 14 CYS H 1 14 CYS HB3 . . 3.400 3.126 3.080 3.150 . 0 0 "[ . 1 .]" 1
140 1 14 CYS H 1 15 CYS H . . 4.340 3.990 3.845 4.203 . 0 0 "[ . 1 .]" 1
141 1 14 CYS HA 1 15 CYS H . . 3.030 2.150 2.138 2.164 . 0 0 "[ . 1 .]" 1
142 1 14 CYS HA 1 15 CYS HB2 . . 4.770 4.390 4.282 4.465 . 0 0 "[ . 1 .]" 1
143 1 14 CYS HA 1 15 CYS HB3 . . 4.990 4.892 4.851 4.943 . 0 0 "[ . 1 .]" 1
144 1 14 CYS HA 1 21 CYS HB2 . . 5.290 5.331 5.328 5.338 0.048 13 0 "[ . 1 .]" 1
145 1 14 CYS HB2 1 15 CYS H . . 4.560 4.516 4.387 4.582 0.022 5 0 "[ . 1 .]" 1
146 1 14 CYS HB3 1 15 CYS H . . 4.390 4.109 3.921 4.210 . 0 0 "[ . 1 .]" 1
147 1 14 CYS HB3 1 16 CYS H . . 5.320 5.070 5.015 5.171 . 0 0 "[ . 1 .]" 1
148 1 15 CYS H 1 15 CYS HB2 . . 3.370 2.627 2.552 2.769 . 0 0 "[ . 1 .]" 1
149 1 15 CYS H 1 15 CYS HB3 . . 3.210 2.773 2.740 2.818 . 0 0 "[ . 1 .]" 1
150 1 15 CYS H 1 16 CYS H . . 4.720 4.297 4.218 4.346 . 0 0 "[ . 1 .]" 1
151 1 15 CYS H 1 21 CYS HB2 . . 4.810 3.562 3.502 3.684 . 0 0 "[ . 1 .]" 1
152 1 15 CYS HA 1 16 CYS H . . 2.580 2.143 2.140 2.146 . 0 0 "[ . 1 .]" 1
153 1 15 CYS HA 1 19 ASN QB . . 4.170 3.885 3.791 3.918 . 0 0 "[ . 1 .]" 1
154 1 15 CYS HA 1 19 ASN HD21 . . 4.270 4.037 3.993 4.059 . 0 0 "[ . 1 .]" 1
155 1 15 CYS HA 1 19 ASN HD22 . . 5.500 5.575 5.535 5.590 0.090 11 0 "[ . 1 .]" 1
156 1 15 CYS HB2 1 16 CYS H . . 4.550 4.501 4.492 4.507 . 0 0 "[ . 1 .]" 1
157 1 15 CYS HB2 1 21 CYS H . . 5.400 4.893 4.789 4.936 . 0 0 "[ . 1 .]" 1
158 1 15 CYS HB2 1 21 CYS HB2 . . 4.130 3.045 2.935 3.092 . 0 0 "[ . 1 .]" 1
159 1 15 CYS HB2 1 26 CYS H . . 5.460 5.027 5.010 5.067 . 0 0 "[ . 1 .]" 1
160 1 15 CYS HB2 1 26 CYS HA . . 5.240 3.118 3.108 3.141 . 0 0 "[ . 1 .]" 1
161 1 15 CYS HB2 1 26 CYS HB2 . . 3.310 3.323 3.319 3.332 0.022 14 0 "[ . 1 .]" 1
162 1 15 CYS HB2 1 27 HIS H . . 5.500 4.933 4.909 4.962 . 0 0 "[ . 1 .]" 1
163 1 15 CYS HB3 1 16 CYS H . . 4.390 4.187 4.131 4.207 . 0 0 "[ . 1 .]" 1
164 1 15 CYS HB3 1 21 CYS H . . 4.430 3.563 3.492 3.604 . 0 0 "[ . 1 .]" 1
165 1 15 CYS HB3 1 21 CYS HA . . 4.830 3.217 3.187 3.254 . 0 0 "[ . 1 .]" 1
166 1 15 CYS HB3 1 21 CYS HB2 . . 4.130 2.141 2.111 2.164 . 0 0 "[ . 1 .]" 1
167 1 15 CYS HB3 1 21 CYS HB3 . . 4.210 3.824 3.789 3.854 . 0 0 "[ . 1 .]" 1
168 1 16 CYS H 1 16 CYS HB2 . . 3.070 2.638 2.613 2.676 . 0 0 "[ . 1 .]" 1
169 1 16 CYS H 1 16 CYS HB3 . . 3.800 3.710 3.701 3.735 . 0 0 "[ . 1 .]" 1
170 1 16 CYS H 1 17 GLU H . . 4.600 4.547 4.530 4.553 . 0 0 "[ . 1 .]" 1
171 1 16 CYS H 1 19 ASN H . . 5.430 5.348 5.212 5.383 . 0 0 "[ . 1 .]" 1
172 1 16 CYS H 1 19 ASN QB . . 3.640 3.514 3.336 3.559 . 0 0 "[ . 1 .]" 1
173 1 16 CYS H 1 19 ASN HD21 . . 3.610 3.001 2.875 3.049 . 0 0 "[ . 1 .]" 1
174 1 16 CYS H 1 19 ASN HD22 . . 4.870 4.545 4.453 4.589 . 0 0 "[ . 1 .]" 1
175 1 16 CYS HA 1 17 GLU H . . 2.470 2.315 2.295 2.327 . 0 0 "[ . 1 .]" 1
176 1 16 CYS HB2 1 17 GLU H . . 3.780 3.656 3.629 3.685 . 0 0 "[ . 1 .]" 1
177 1 16 CYS HB2 1 19 ASN HD21 . . 4.290 3.870 3.819 3.930 . 0 0 "[ . 1 .]" 1
178 1 16 CYS HB2 1 19 ASN HD22 . . 5.120 4.808 4.750 4.869 . 0 0 "[ . 1 .]" 1
179 1 16 CYS HB3 1 17 GLU H . . 3.010 2.686 2.652 2.744 . 0 0 "[ . 1 .]" 1
180 1 16 CYS HB3 1 19 ASN HD21 . . 5.420 5.225 5.161 5.276 . 0 0 "[ . 1 .]" 1
181 1 17 GLU H 1 17 GLU HA . . 2.930 2.783 2.768 2.787 . 0 0 "[ . 1 .]" 1
182 1 17 GLU H 1 17 GLU QB . . 2.700 2.214 2.129 2.671 . 0 0 "[ . 1 .]" 1
183 1 17 GLU H 1 17 GLU QG . . 3.010 2.813 1.995 3.010 . 13 0 "[ . 1 .]" 1
184 1 17 GLU H 1 18 PRO HA . . 4.710 4.677 4.675 4.688 . 0 0 "[ . 1 .]" 1
185 1 17 GLU HA 1 17 GLU QG . . 3.560 2.278 2.052 3.307 . 0 0 "[ . 1 .]" 1
186 1 17 GLU HA 1 18 PRO HA . . 3.180 2.488 2.453 2.496 . 0 0 "[ . 1 .]" 1
187 1 17 GLU HA 1 19 ASN H . . 2.700 2.551 2.543 2.584 . 0 0 "[ . 1 .]" 1
188 1 17 GLU HA 1 19 ASN HD22 . . 5.500 5.453 5.416 5.522 0.022 14 0 "[ . 1 .]" 1
189 1 17 GLU QB 1 18 PRO HA . . 3.710 2.013 1.870 2.063 . 0 0 "[ . 1 .]" 1
190 1 17 GLU QB 1 19 ASN H . . 4.420 4.130 4.060 4.150 . 0 0 "[ . 1 .]" 1
191 1 18 PRO QB 1 19 ASN H . . 4.010 3.542 3.532 3.546 . 0 0 "[ . 1 .]" 1
192 1 18 PRO QD 1 19 ASN H . . 3.600 2.738 2.729 2.741 . 0 0 "[ . 1 .]" 1
193 1 18 PRO QD 1 19 ASN HD21 . . 4.580 4.397 4.378 4.407 . 0 0 "[ . 1 .]" 1
194 1 18 PRO QD 1 19 ASN HD22 . . 4.560 3.678 3.672 3.686 . 0 0 "[ . 1 .]" 1
195 1 18 PRO HG2 1 19 ASN H . . 4.050 2.952 2.931 2.959 . 0 0 "[ . 1 .]" 1
196 1 18 PRO HG2 1 19 ASN HD21 . . 5.500 5.524 5.492 5.531 0.031 11 0 "[ . 1 .]" 1
197 1 18 PRO HG2 1 19 ASN HD22 . . 5.100 4.802 4.769 4.815 . 0 0 "[ . 1 .]" 1
198 1 18 PRO HG2 1 29 GLU H . . 5.160 3.971 3.946 3.989 . 0 0 "[ . 1 .]" 1
199 1 18 PRO HG3 1 19 ASN H . . 4.540 4.317 4.301 4.322 . 0 0 "[ . 1 .]" 1
200 1 19 ASN H 1 19 ASN QB . . 2.740 2.719 2.714 2.723 . 0 0 "[ . 1 .]" 1
201 1 19 ASN H 1 19 ASN HD21 . . 3.550 3.200 3.184 3.215 . 0 0 "[ . 1 .]" 1
202 1 19 ASN H 1 19 ASN HD22 . . 3.940 3.413 3.400 3.425 . 0 0 "[ . 1 .]" 1
203 1 19 ASN H 1 29 GLU QG . . 4.730 4.420 4.184 4.693 . 0 0 "[ . 1 .]" 1
204 1 19 ASN HA 1 19 ASN QB . . 2.800 2.277 2.276 2.280 . 0 0 "[ . 1 .]" 1
205 1 19 ASN HA 1 19 ASN HD21 . . 4.510 4.479 4.474 4.483 . 0 0 "[ . 1 .]" 1
206 1 19 ASN HA 1 19 ASN HD22 . . 5.010 4.837 4.832 4.841 . 0 0 "[ . 1 .]" 1
207 1 19 ASN HA 1 20 SER H . . 2.590 2.504 2.497 2.517 . 0 0 "[ . 1 .]" 1
208 1 19 ASN HA 1 29 GLU H . . 3.540 3.516 3.451 3.543 0.003 8 0 "[ . 1 .]" 1
209 1 19 ASN HA 1 29 GLU QB . . 4.130 2.798 2.637 3.052 . 0 0 "[ . 1 .]" 1
210 1 19 ASN HA 1 29 GLU QG . . 3.780 2.472 2.127 2.777 . 0 0 "[ . 1 .]" 1
211 1 19 ASN QB 1 19 ASN HD21 . . 2.750 2.091 2.090 2.092 . 0 0 "[ . 1 .]" 1
212 1 19 ASN QB 1 19 ASN HD22 . . 3.290 3.223 3.223 3.224 . 0 0 "[ . 1 .]" 1
213 1 19 ASN QB 1 20 SER H . . 2.980 2.298 2.280 2.309 . 0 0 "[ . 1 .]" 1
214 1 19 ASN QB 1 21 CYS H . . 5.500 5.336 5.329 5.348 . 0 0 "[ . 1 .]" 1
215 1 19 ASN QB 1 26 CYS HA . . 4.420 4.261 4.248 4.297 . 0 0 "[ . 1 .]" 1
216 1 19 ASN QB 1 27 HIS H . . 4.390 4.222 4.201 4.269 . 0 0 "[ . 1 .]" 1
217 1 19 ASN QB 1 28 HIS H . . 4.730 4.415 4.369 4.468 . 0 0 "[ . 1 .]" 1
218 1 19 ASN QB 1 28 HIS HA . . 3.990 2.774 2.721 2.814 . 0 0 "[ . 1 .]" 1
219 1 19 ASN QB 1 29 GLU H . . 4.430 4.377 4.339 4.420 . 0 0 "[ . 1 .]" 1
220 1 19 ASN HD21 1 20 SER H . . 5.180 5.170 5.145 5.189 0.009 15 0 "[ . 1 .]" 1
221 1 19 ASN HD22 1 28 HIS QB . . 5.410 5.367 5.277 5.411 0.001 14 0 "[ . 1 .]" 1
222 1 19 ASN HD22 1 29 GLU H . . 5.500 5.502 5.500 5.504 0.004 5 0 "[ . 1 .]" 1
223 1 20 SER H 1 20 SER HB2 . . 3.630 2.683 2.671 2.695 . 0 0 "[ . 1 .]" 1
224 1 20 SER H 1 20 SER HB3 . . 3.840 3.743 3.737 3.751 . 0 0 "[ . 1 .]" 1
225 1 20 SER H 1 21 CYS H . . 4.500 4.386 4.382 4.391 . 0 0 "[ . 1 .]" 1
226 1 20 SER H 1 26 CYS HA . . 4.600 4.257 4.243 4.275 . 0 0 "[ . 1 .]" 1
227 1 20 SER H 1 27 HIS H . . 3.530 3.283 3.275 3.295 . 0 0 "[ . 1 .]" 1
228 1 20 SER H 1 27 HIS HB2 . . 4.200 3.350 3.331 3.378 . 0 0 "[ . 1 .]" 1
229 1 20 SER H 1 27 HIS HB3 . . 4.460 4.373 4.345 4.411 . 0 0 "[ . 1 .]" 1
230 1 20 SER H 1 27 HIS HD2 . . 5.500 5.533 5.530 5.536 0.036 15 0 "[ . 1 .]" 1
231 1 20 SER H 1 28 HIS HA . . 4.480 3.955 3.907 3.982 . 0 0 "[ . 1 .]" 1
232 1 20 SER H 1 29 GLU QG . . 4.120 3.632 3.475 3.832 . 0 0 "[ . 1 .]" 1
233 1 20 SER HA 1 21 CYS H . . 2.570 2.269 2.266 2.272 . 0 0 "[ . 1 .]" 1
234 1 20 SER HB2 1 21 CYS H . . 4.080 4.085 4.077 4.091 0.011 2 0 "[ . 1 .]" 1
235 1 20 SER HB2 1 22 ILE HB . . 5.200 5.217 5.214 5.218 0.018 3 0 "[ . 1 .]" 1
236 1 20 SER HB2 1 22 ILE HG12 . . 4.690 3.487 3.482 3.492 . 0 0 "[ . 1 .]" 1
237 1 20 SER HB2 1 22 ILE HG13 . . 4.100 4.004 4.001 4.008 . 0 0 "[ . 1 .]" 1
238 1 20 SER HB2 1 27 HIS H . . 4.850 4.198 4.190 4.206 . 0 0 "[ . 1 .]" 1
239 1 20 SER HB2 1 27 HIS HA . . 5.420 5.431 5.425 5.442 0.022 15 0 "[ . 1 .]" 1
240 1 20 SER HB2 1 27 HIS HD2 . . 5.500 5.519 5.515 5.522 0.022 13 0 "[ . 1 .]" 1
241 1 20 SER HB2 1 29 GLU QG . . 4.470 3.574 3.447 3.777 . 0 0 "[ . 1 .]" 1
242 1 20 SER HB3 1 21 CYS H . . 3.620 2.838 2.825 2.847 . 0 0 "[ . 1 .]" 1
243 1 20 SER HB3 1 21 CYS HB2 . . 5.500 5.463 5.441 5.478 . 0 0 "[ . 1 .]" 1
244 1 20 SER HB3 1 22 ILE HB . . 4.800 4.724 4.719 4.735 . 0 0 "[ . 1 .]" 1
245 1 20 SER HB3 1 22 ILE HG12 . . 4.630 2.417 2.413 2.423 . 0 0 "[ . 1 .]" 1
246 1 20 SER HB3 1 22 ILE HG13 . . 3.650 3.234 3.229 3.247 . 0 0 "[ . 1 .]" 1
247 1 20 SER HB3 1 22 ILE MG . . 5.310 4.974 4.963 4.985 . 0 0 "[ . 1 .]" 1
248 1 20 SER HB3 1 27 HIS HD2 . . 5.500 5.545 5.543 5.546 0.046 8 0 "[ . 1 .]" 1
249 1 20 SER HB3 1 29 GLU QG . . 5.500 5.058 4.907 5.244 . 0 0 "[ . 1 .]" 1
250 1 21 CYS H 1 21 CYS HB2 . . 3.050 2.759 2.729 2.785 . 0 0 "[ . 1 .]" 1
251 1 21 CYS H 1 21 CYS HB3 . . 2.920 2.577 2.559 2.604 . 0 0 "[ . 1 .]" 1
252 1 21 CYS H 1 22 ILE HG12 . . 5.500 3.569 3.565 3.573 . 0 0 "[ . 1 .]" 1
253 1 21 CYS H 1 22 ILE HG13 . . 5.200 5.124 5.119 5.130 . 0 0 "[ . 1 .]" 1
254 1 21 CYS H 1 26 CYS HA . . 5.180 5.142 5.112 5.165 . 0 0 "[ . 1 .]" 1
255 1 21 CYS H 1 27 HIS H . . 5.260 4.874 4.864 4.880 . 0 0 "[ . 1 .]" 1
256 1 21 CYS HA 1 22 ILE H . . 2.730 2.234 2.232 2.235 . 0 0 "[ . 1 .]" 1
257 1 21 CYS HA 1 22 ILE HB . . 5.160 5.022 5.017 5.024 . 0 0 "[ . 1 .]" 1
258 1 21 CYS HA 1 22 ILE HG13 . . 5.500 5.605 5.602 5.608 0.108 10 0 "[ . 1 .]" 1
259 1 21 CYS HA 1 22 ILE MG . . 5.500 5.547 5.545 5.549 0.049 15 0 "[ . 1 .]" 1
260 1 21 CYS HA 1 25 THR H . . 4.790 4.697 4.687 4.714 . 0 0 "[ . 1 .]" 1
261 1 21 CYS HA 1 26 CYS H . . 5.260 5.132 5.101 5.157 . 0 0 "[ . 1 .]" 1
262 1 21 CYS HA 1 26 CYS HA . . 3.820 2.851 2.812 2.876 . 0 0 "[ . 1 .]" 1
263 1 21 CYS HA 1 27 HIS H . . 3.430 3.289 3.272 3.297 . 0 0 "[ . 1 .]" 1
264 1 21 CYS HA 1 27 HIS HB2 . . 4.790 4.676 4.665 4.685 . 0 0 "[ . 1 .]" 1
265 1 21 CYS HA 1 27 HIS HD2 . . 4.120 4.005 3.981 4.015 . 0 0 "[ . 1 .]" 1
266 1 21 CYS HB2 1 22 ILE H . . 4.740 4.569 4.563 4.579 . 0 0 "[ . 1 .]" 1
267 1 21 CYS HB2 1 26 CYS HA . . 5.500 4.611 4.557 4.636 . 0 0 "[ . 1 .]" 1
268 1 21 CYS HB2 1 27 HIS H . . 5.490 5.494 5.472 5.502 0.012 10 0 "[ . 1 .]" 1
269 1 21 CYS HB3 1 22 ILE HG12 . . 4.960 4.876 4.868 4.887 . 0 0 "[ . 1 .]" 1
270 1 22 ILE H 1 22 ILE HB . . 3.240 2.872 2.864 2.878 . 0 0 "[ . 1 .]" 1
271 1 22 ILE H 1 22 ILE HG12 . . 4.090 2.633 2.627 2.639 . 0 0 "[ . 1 .]" 1
272 1 22 ILE H 1 22 ILE HG13 . . 4.250 4.059 4.052 4.067 . 0 0 "[ . 1 .]" 1
273 1 22 ILE H 1 22 ILE MG . . 4.150 3.945 3.941 3.947 . 0 0 "[ . 1 .]" 1
274 1 22 ILE H 1 23 ASP H . . 4.620 4.449 4.446 4.452 . 0 0 "[ . 1 .]" 1
275 1 22 ILE H 1 24 GLY H . . 4.260 4.269 4.266 4.270 0.010 4 0 "[ . 1 .]" 1
276 1 22 ILE H 1 25 THR H . . 3.750 3.602 3.588 3.626 . 0 0 "[ . 1 .]" 1
277 1 22 ILE H 1 25 THR MG . . 4.970 3.678 3.674 3.682 . 0 0 "[ . 1 .]" 1
278 1 22 ILE H 1 26 CYS HA . . 3.960 3.663 3.641 3.676 . 0 0 "[ . 1 .]" 1
279 1 22 ILE H 1 27 HIS H . . 3.740 2.948 2.930 2.959 . 0 0 "[ . 1 .]" 1
280 1 22 ILE H 1 27 HIS HB2 . . 3.600 3.628 3.626 3.630 0.030 14 0 "[ . 1 .]" 1
281 1 22 ILE H 1 27 HIS HD2 . . 3.020 2.306 2.290 2.312 . 0 0 "[ . 1 .]" 1
282 1 22 ILE HA 1 22 ILE HG12 . . 3.570 3.152 3.144 3.155 . 0 0 "[ . 1 .]" 1
283 1 22 ILE HA 1 22 ILE HG13 . . 3.840 3.840 3.839 3.842 0.002 7 0 "[ . 1 .]" 1
284 1 22 ILE HA 1 22 ILE MG . . 2.830 2.174 2.145 2.227 . 0 0 "[ . 1 .]" 1
285 1 22 ILE HA 1 23 ASP H . . 2.490 2.318 2.315 2.319 . 0 0 "[ . 1 .]" 1
286 1 22 ILE HA 1 24 GLY H . . 4.160 3.216 3.210 3.218 . 0 0 "[ . 1 .]" 1
287 1 22 ILE HA 1 25 THR H . . 5.020 4.421 4.414 4.436 . 0 0 "[ . 1 .]" 1
288 1 22 ILE HA 1 27 HIS HD2 . . 4.790 4.541 4.536 4.544 . 0 0 "[ . 1 .]" 1
289 1 22 ILE HB 1 22 ILE HG12 . . 2.640 2.504 2.503 2.507 . 0 0 "[ . 1 .]" 1
290 1 22 ILE HB 1 22 ILE HG13 . . 2.560 2.409 2.407 2.411 . 0 0 "[ . 1 .]" 1
291 1 22 ILE HB 1 23 ASP H . . 4.150 3.560 3.555 3.568 . 0 0 "[ . 1 .]" 1
292 1 22 ILE HB 1 23 ASP HB2 . . 5.440 3.742 3.641 3.834 . 0 0 "[ . 1 .]" 1
293 1 22 ILE HB 1 25 THR H . . 4.960 4.829 4.825 4.836 . 0 0 "[ . 1 .]" 1
294 1 22 ILE HB 1 27 HIS H . . 4.570 4.510 4.495 4.521 . 0 0 "[ . 1 .]" 1
295 1 22 ILE HB 1 27 HIS HA . . 5.460 5.493 5.491 5.494 0.034 14 0 "[ . 1 .]" 1
296 1 22 ILE HB 1 27 HIS HB2 . . 4.230 3.631 3.626 3.636 . 0 0 "[ . 1 .]" 1
297 1 22 ILE HB 1 27 HIS HB3 . . 4.470 4.474 4.471 4.476 0.006 3 0 "[ . 1 .]" 1
298 1 22 ILE HB 1 27 HIS HD2 . . 3.120 2.932 2.927 2.936 . 0 0 "[ . 1 .]" 1
299 1 22 ILE HB 1 27 HIS HE1 . . 3.900 3.641 3.631 3.649 . 0 0 "[ . 1 .]" 1
300 1 22 ILE HG12 1 22 ILE MG . . 3.300 3.193 3.188 3.199 . 0 0 "[ . 1 .]" 1
301 1 22 ILE HG12 1 23 ASP H . . 4.910 4.965 4.962 4.967 0.057 6 0 "[ . 1 .]" 1
302 1 22 ILE HG12 1 27 HIS H . . 5.500 4.184 4.171 4.193 . 0 0 "[ . 1 .]" 1
303 1 22 ILE HG12 1 27 HIS HB2 . . 4.890 3.287 3.281 3.300 . 0 0 "[ . 1 .]" 1
304 1 22 ILE HG12 1 27 HIS HB3 . . 5.500 4.739 4.729 4.759 . 0 0 "[ . 1 .]" 1
305 1 22 ILE HG12 1 27 HIS HD2 . . 4.400 3.975 3.971 3.979 . 0 0 "[ . 1 .]" 1
306 1 22 ILE HG13 1 22 ILE MG . . 2.570 2.364 2.351 2.388 . 0 0 "[ . 1 .]" 1
307 1 22 ILE HG13 1 23 ASP H . . 5.170 5.082 5.079 5.085 . 0 0 "[ . 1 .]" 1
308 1 22 ILE HG13 1 27 HIS H . . 5.500 5.377 5.361 5.390 . 0 0 "[ . 1 .]" 1
309 1 22 ILE HG13 1 27 HIS HB2 . . 3.810 3.817 3.810 3.823 0.013 13 0 "[ . 1 .]" 1
310 1 22 ILE HG13 1 27 HIS HB3 . . 4.680 4.730 4.727 4.735 0.055 14 0 "[ . 1 .]" 1
311 1 22 ILE MG 1 23 ASP H . . 3.140 1.974 1.899 2.042 . 0 0 "[ . 1 .]" 1
312 1 22 ILE MG 1 23 ASP HA . . 3.920 3.558 3.500 3.590 . 0 0 "[ . 1 .]" 1
313 1 22 ILE MG 1 23 ASP HB2 . . 3.420 2.747 2.670 2.829 . 0 0 "[ . 1 .]" 1
314 1 22 ILE MG 1 23 ASP HB3 . . 4.020 3.934 3.804 4.009 . 0 0 "[ . 1 .]" 1
315 1 22 ILE MG 1 24 GLY H . . 4.800 4.104 4.076 4.130 . 0 0 "[ . 1 .]" 1
316 1 22 ILE MG 1 25 THR H . . 5.170 4.911 4.890 4.922 . 0 0 "[ . 1 .]" 1
317 1 22 ILE MG 1 27 HIS HB2 . . 5.120 4.946 4.942 4.949 . 0 0 "[ . 1 .]" 1
318 1 22 ILE MG 1 27 HIS HB3 . . 5.500 5.517 5.514 5.521 0.021 14 0 "[ . 1 .]" 1
319 1 22 ILE MG 1 27 HIS HD2 . . 4.550 4.339 4.333 4.344 . 0 0 "[ . 1 .]" 1
320 1 22 ILE MG 1 27 HIS HE1 . . 3.780 3.717 3.654 3.781 0.001 3 0 "[ . 1 .]" 1
321 1 23 ASP H 1 23 ASP HA . . 2.520 2.276 2.275 2.277 . 0 0 "[ . 1 .]" 1
322 1 23 ASP H 1 23 ASP HB2 . . 3.750 3.017 3.004 3.034 . 0 0 "[ . 1 .]" 1
323 1 23 ASP H 1 23 ASP HB3 . . 3.870 3.738 3.682 3.806 . 0 0 "[ . 1 .]" 1
324 1 23 ASP H 1 24 GLY H . . 3.230 2.705 2.703 2.706 . 0 0 "[ . 1 .]" 1
325 1 23 ASP H 1 24 GLY QA . . 4.900 4.567 4.565 4.568 . 0 0 "[ . 1 .]" 1
326 1 23 ASP H 1 25 THR H . . 4.820 4.237 4.235 4.241 . 0 0 "[ . 1 .]" 1
327 1 23 ASP HA 1 23 ASP HB2 . . 2.830 2.604 2.558 2.659 . 0 0 "[ . 1 .]" 1
328 1 23 ASP HA 1 24 GLY H . . 3.140 3.019 3.016 3.023 . 0 0 "[ . 1 .]" 1
329 1 23 ASP HA 1 24 GLY QA . . 4.880 4.087 4.086 4.088 . 0 0 "[ . 1 .]" 1
330 1 23 ASP HA 1 25 THR H . . 4.820 4.259 4.253 4.263 . 0 0 "[ . 1 .]" 1
331 1 23 ASP HB2 1 24 GLY H . . 4.510 4.438 4.388 4.475 . 0 0 "[ . 1 .]" 1
332 1 23 ASP HB2 1 25 THR H . . 5.120 4.383 4.272 4.460 . 0 0 "[ . 1 .]" 1
333 1 23 ASP HB3 1 25 THR H . . 5.430 3.093 3.073 3.102 . 0 0 "[ . 1 .]" 1
334 1 24 GLY H 1 24 GLY QA . . 2.390 2.217 2.216 2.219 . 0 0 "[ . 1 .]" 1
335 1 24 GLY H 1 25 THR H . . 3.160 2.604 2.601 2.606 . 0 0 "[ . 1 .]" 1
336 1 24 GLY H 1 25 THR MG . . 5.500 4.193 4.190 4.196 . 0 0 "[ . 1 .]" 1
337 1 24 GLY QA 1 25 THR HA . . 5.340 4.012 4.011 4.012 . 0 0 "[ . 1 .]" 1
338 1 25 THR H 1 25 THR HB . . 3.300 3.033 3.019 3.039 . 0 0 "[ . 1 .]" 1
339 1 25 THR H 1 25 THR MG . . 3.570 2.195 2.185 2.201 . 0 0 "[ . 1 .]" 1
340 1 25 THR H 1 26 CYS H . . 4.590 4.466 4.464 4.471 . 0 0 "[ . 1 .]" 1
341 1 25 THR H 1 26 CYS HA . . 5.350 5.002 4.998 5.013 . 0 0 "[ . 1 .]" 1
342 1 25 THR H 1 27 HIS H . . 5.500 5.211 5.206 5.222 . 0 0 "[ . 1 .]" 1
343 1 25 THR HA 1 25 THR HB . . 2.890 2.508 2.506 2.509 . 0 0 "[ . 1 .]" 1
344 1 25 THR HA 1 26 CYS H . . 2.530 2.475 2.469 2.480 . 0 0 "[ . 1 .]" 1
345 1 25 THR HA 1 26 CYS HB2 . . 4.520 4.305 4.301 4.314 . 0 0 "[ . 1 .]" 1
346 1 25 THR HA 1 27 HIS H . . 5.500 5.549 5.546 5.551 0.051 12 0 "[ . 1 .]" 1
347 1 25 THR HA 1 27 HIS HD2 . . 5.050 4.832 4.826 4.837 . 0 0 "[ . 1 .]" 1
348 1 25 THR HB 1 26 CYS H . . 3.770 3.752 3.745 3.761 . 0 0 "[ . 1 .]" 1
349 1 25 THR MG 1 26 CYS H . . 3.240 3.071 3.062 3.085 . 0 0 "[ . 1 .]" 1
350 1 25 THR MG 1 26 CYS HA . . 4.750 3.920 3.916 3.929 . 0 0 "[ . 1 .]" 1
351 1 25 THR MG 1 26 CYS HB2 . . 5.130 5.000 4.992 5.012 . 0 0 "[ . 1 .]" 1
352 1 25 THR MG 1 26 CYS HB3 . . 5.090 4.775 4.769 4.785 . 0 0 "[ . 1 .]" 1
353 1 25 THR MG 1 27 HIS H . . 4.880 3.529 3.525 3.534 . 0 0 "[ . 1 .]" 1
354 1 25 THR MG 1 27 HIS HA . . 4.320 3.538 3.534 3.540 . 0 0 "[ . 1 .]" 1
355 1 25 THR MG 1 27 HIS HB2 . . 5.230 4.507 4.503 4.513 . 0 0 "[ . 1 .]" 1
356 1 25 THR MG 1 27 HIS HD2 . . 3.440 2.098 2.094 2.105 . 0 0 "[ . 1 .]" 1
357 1 25 THR MG 1 27 HIS HE1 . . 3.960 3.904 3.889 3.910 . 0 0 "[ . 1 .]" 1
358 1 26 CYS H 1 26 CYS HB2 . . 2.900 2.516 2.508 2.534 . 0 0 "[ . 1 .]" 1
359 1 26 CYS H 1 26 CYS HB3 . . 2.910 2.724 2.705 2.732 . 0 0 "[ . 1 .]" 1
360 1 26 CYS H 1 27 HIS H . . 4.330 4.206 4.204 4.208 . 0 0 "[ . 1 .]" 1
361 1 26 CYS H 1 27 HIS HA . . 5.050 5.063 5.059 5.069 0.019 3 0 "[ . 1 .]" 1
362 1 26 CYS H 1 27 HIS HD2 . . 4.600 4.402 4.390 4.407 . 0 0 "[ . 1 .]" 1
363 1 26 CYS HA 1 27 HIS H . . 2.560 2.186 2.186 2.187 . 0 0 "[ . 1 .]" 1
364 1 26 CYS HA 1 27 HIS HB2 . . 4.520 4.498 4.496 4.504 . 0 0 "[ . 1 .]" 1
365 1 26 CYS HA 1 27 HIS HD2 . . 3.770 3.703 3.680 3.713 . 0 0 "[ . 1 .]" 1
366 1 26 CYS HB2 1 27 HIS H . . 4.690 4.578 4.572 4.581 . 0 0 "[ . 1 .]" 1
367 1 26 CYS HB3 1 27 HIS H . . 4.540 4.313 4.309 4.323 . 0 0 "[ . 1 .]" 1
368 1 27 HIS H 1 27 HIS HB2 . . 3.000 2.341 2.338 2.347 . 0 0 "[ . 1 .]" 1
369 1 27 HIS H 1 27 HIS HB3 . . 3.720 3.582 3.581 3.584 . 0 0 "[ . 1 .]" 1
370 1 27 HIS H 1 27 HIS HD2 . . 3.210 2.454 2.434 2.464 . 0 0 "[ . 1 .]" 1
371 1 27 HIS HA 1 27 HIS HD2 . . 3.460 3.475 3.471 3.478 0.018 15 0 "[ . 1 .]" 1
372 1 27 HIS HA 1 28 HIS H . . 2.490 2.193 2.187 2.200 . 0 0 "[ . 1 .]" 1
373 1 27 HIS HA 1 28 HIS HD2 . . 4.470 3.994 3.523 4.465 . 0 0 "[ . 1 .]" 1
374 1 27 HIS HB3 1 28 HIS H . . 4.130 3.877 3.857 3.899 . 0 0 "[ . 1 .]" 1
375 1 28 HIS H 1 28 HIS QB . . 2.690 2.548 2.440 2.622 . 0 0 "[ . 1 .]" 1
376 1 28 HIS H 1 28 HIS HD2 . . 3.500 2.933 2.557 3.291 . 0 0 "[ . 1 .]" 1
377 1 28 HIS HA 1 29 GLU H . . 3.260 2.444 2.417 2.457 . 0 0 "[ . 1 .]" 1
378 1 28 HIS QB 1 28 HIS HD2 . . 3.310 3.213 3.128 3.297 . 0 0 "[ . 1 .]" 1
379 1 28 HIS QB 1 29 GLU H . . 3.310 2.326 2.293 2.371 . 0 0 "[ . 1 .]" 1
380 1 28 HIS QB 1 29 GLU HA . . 4.340 4.198 4.094 4.333 . 0 0 "[ . 1 .]" 1
381 1 28 HIS HD2 1 29 GLU H . . 4.430 4.310 4.170 4.436 0.006 8 0 "[ . 1 .]" 1
382 1 28 HIS HD2 1 29 GLU HA . . 4.500 3.877 3.624 4.130 . 0 0 "[ . 1 .]" 1
383 1 29 GLU H 1 29 GLU HB2 . . 3.810 2.669 2.534 2.764 . 0 0 "[ . 1 .]" 1
384 1 29 GLU H 1 29 GLU QB . . 3.030 2.614 2.486 2.702 . 0 0 "[ . 1 .]" 1
385 1 29 GLU H 1 29 GLU HB3 . . 3.810 3.734 3.611 3.807 . 0 0 "[ . 1 .]" 1
386 1 29 GLU H 1 29 GLU QG . . 3.740 3.509 3.378 3.629 . 0 0 "[ . 1 .]" 1
387 1 29 GLU HA 1 30 SER H . . 2.640 2.260 2.138 2.505 . 0 0 "[ . 1 .]" 1
388 1 29 GLU QB 1 30 SER H . . 3.410 2.920 2.193 3.407 . 0 0 "[ . 1 .]" 1
389 1 29 GLU QG 1 30 SER H . . 4.590 4.072 3.433 4.575 . 0 0 "[ . 1 .]" 1
390 1 30 SER H 1 30 SER QB . . 3.280 2.766 2.223 3.234 . 0 0 "[ . 1 .]" 1
391 1 30 SER QB 1 31 SER H . . 5.170 3.041 1.970 4.038 . 0 0 "[ . 1 .]" 1
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