NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
393219 |
1qjk   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1qjk
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 368
_Distance_constraint_stats_list.Viol_count 60
_Distance_constraint_stats_list.Viol_total 3.057
_Distance_constraint_stats_list.Viol_max 0.159
_Distance_constraint_stats_list.Viol_rms 0.0241
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0083
_Distance_constraint_stats_list.Viol_average_violations_only 0.0509
_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 ASP 0.074 0.074 1 0 "[ ]"
1 3 VAL 0.232 0.085 1 0 "[ ]"
1 4 LYS 0.045 0.026 1 0 "[ ]"
1 5 CYS 0.358 0.159 1 0 "[ ]"
1 6 VAL 0.096 0.080 1 0 "[ ]"
1 7 CYS 0.435 0.153 1 0 "[ ]"
1 8 CYS 0.321 0.153 1 0 "[ ]"
1 9 THR 0.172 0.094 1 0 "[ ]"
1 10 GLU 0.091 0.078 1 0 "[ ]"
1 11 GLY 0.000 0.000 . 0 "[ ]"
1 12 LYS 0.000 0.000 . 0 "[ ]"
1 13 GLU 0.030 0.030 1 0 "[ ]"
1 14 CYS 0.328 0.120 1 0 "[ ]"
1 15 ALA 0.134 0.045 1 0 "[ ]"
1 16 CYS 0.046 0.044 1 0 "[ ]"
1 17 PHE 0.120 0.063 1 0 "[ ]"
1 18 GLY 0.012 0.012 1 0 "[ ]"
1 19 GLN 0.217 0.098 1 0 "[ ]"
1 20 ASP 0.234 0.120 1 0 "[ ]"
1 21 CYS 0.148 0.120 1 0 "[ ]"
1 22 CYS 0.070 0.057 1 0 "[ ]"
1 23 VAL 0.148 0.050 1 0 "[ ]"
1 24 THR 0.096 0.071 1 0 "[ ]"
1 25 GLY 0.097 0.071 1 0 "[ ]"
1 26 GLU 0.159 0.112 1 0 "[ ]"
1 27 CYS 0.273 0.109 1 0 "[ ]"
1 28 CYS 0.231 0.109 1 0 "[ ]"
1 29 LYS 0.232 0.112 1 0 "[ ]"
1 30 ASP 0.109 0.059 1 0 "[ ]"
1 31 GLY 0.050 0.050 1 0 "[ ]"
1 32 THR 0.000 0.000 . 0 "[ ]"
1 33 CYS 0.162 0.068 1 0 "[ ]"
1 34 CYS 0.103 0.068 1 0 "[ ]"
1 35 GLY 0.000 0.000 . 0 "[ ]"
1 36 ILE 0.153 0.081 1 0 "[ ]"
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 ASP HA 1 3 VAL H . . 2.400 2.474 2.474 2.474 0.074 1 0 "[ ]" 1
2 1 2 ASP QB 1 3 VAL QG . . 5.480 3.319 3.319 3.319 . 0 0 "[ ]" 1
3 1 2 ASP HB2 1 3 VAL MG1 . . 6.660 5.496 5.496 5.496 . 0 0 "[ ]" 1
4 1 2 ASP HB2 1 3 VAL MG2 . . 6.660 3.628 3.628 3.628 . 0 0 "[ ]" 1
5 1 2 ASP HB3 1 3 VAL MG1 . . 6.660 5.358 5.358 5.358 . 0 0 "[ ]" 1
6 1 2 ASP HB3 1 3 VAL MG2 . . 6.660 4.038 4.038 4.038 . 0 0 "[ ]" 1
7 1 3 VAL H 1 3 VAL HB . . 3.100 3.185 3.185 3.185 0.085 1 0 "[ ]" 1
8 1 3 VAL H 1 9 THR MG . . 6.030 4.054 4.054 4.054 . 0 0 "[ ]" 1
9 1 3 VAL HA 1 4 LYS H . . 2.710 2.603 2.603 2.603 . 0 0 "[ ]" 1
10 1 3 VAL HA 1 5 CYS H . . 5.000 4.171 4.171 4.171 . 0 0 "[ ]" 1
11 1 3 VAL HA 1 23 VAL HA . . 3.390 3.439 3.439 3.439 0.049 1 0 "[ ]" 1
12 1 3 VAL HA 1 23 VAL QG . . 7.590 3.500 3.500 3.500 . 0 0 "[ ]" 1
13 1 3 VAL HB 1 4 LYS H . . 2.890 2.909 2.909 2.909 0.019 1 0 "[ ]" 1
14 1 3 VAL HB 1 5 CYS H . . 2.950 2.955 2.955 2.955 0.005 1 0 "[ ]" 1
15 1 3 VAL HB 1 5 CYS HB3 . . 4.610 3.878 3.878 3.878 . 0 0 "[ ]" 1
16 1 3 VAL HB 1 9 THR MG . . 6.030 4.120 4.120 4.120 . 0 0 "[ ]" 1
17 1 3 VAL HB 1 22 CYS QB . . 5.800 4.702 4.702 4.702 . 0 0 "[ ]" 1
18 1 3 VAL QG 1 5 CYS HB2 . . 7.590 3.691 3.691 3.691 . 0 0 "[ ]" 1
19 1 3 VAL QG 1 8 CYS H . . 7.590 4.552 4.552 4.552 . 0 0 "[ ]" 1
20 1 3 VAL QG 1 8 CYS QB . . 6.010 3.161 3.161 3.161 . 0 0 "[ ]" 1
21 1 3 VAL QG 1 9 THR HA . . 7.590 3.339 3.339 3.339 . 0 0 "[ ]" 1
22 1 3 VAL QG 1 22 CYS QB . . 6.340 2.767 2.767 2.767 . 0 0 "[ ]" 1
23 1 3 VAL QG 1 23 VAL H . . 7.590 3.549 3.549 3.549 . 0 0 "[ ]" 1
24 1 3 VAL MG1 1 4 LYS H . . 6.030 1.932 1.932 1.932 . 0 0 "[ ]" 1
25 1 3 VAL MG1 1 5 CYS H . . 6.030 2.098 2.098 2.098 . 0 0 "[ ]" 1
26 1 3 VAL MG1 1 5 CYS HB3 . . 6.030 2.830 2.830 2.830 . 0 0 "[ ]" 1
27 1 3 VAL MG1 1 8 CYS QB . . 6.430 3.555 3.555 3.555 . 0 0 "[ ]" 1
28 1 3 VAL MG1 1 9 THR H . . 6.030 4.567 4.567 4.567 . 0 0 "[ ]" 1
29 1 3 VAL MG1 1 22 CYS HB2 . . 7.780 3.660 3.660 3.660 . 0 0 "[ ]" 1
30 1 3 VAL MG1 1 22 CYS HB3 . . 7.780 2.901 2.901 2.901 . 0 0 "[ ]" 1
31 1 3 VAL MG2 1 4 LYS H . . 6.030 4.036 4.036 4.036 . 0 0 "[ ]" 1
32 1 3 VAL MG2 1 5 CYS H . . 6.030 4.400 4.400 4.400 . 0 0 "[ ]" 1
33 1 3 VAL MG2 1 5 CYS HB3 . . 6.030 4.705 4.705 4.705 . 0 0 "[ ]" 1
34 1 3 VAL MG2 1 8 CYS QB . . 6.430 3.541 3.541 3.541 . 0 0 "[ ]" 1
35 1 3 VAL MG2 1 9 THR H . . 6.030 4.315 4.315 4.315 . 0 0 "[ ]" 1
36 1 3 VAL MG2 1 22 CYS HB2 . . 7.780 5.462 5.462 5.462 . 0 0 "[ ]" 1
37 1 3 VAL MG2 1 22 CYS HB3 . . 7.780 4.667 4.667 4.667 . 0 0 "[ ]" 1
38 1 4 LYS H 1 4 LYS QB . . 3.640 2.815 2.815 2.815 . 0 0 "[ ]" 1
39 1 4 LYS H 1 4 LYS QD . . 4.990 3.255 3.255 3.255 . 0 0 "[ ]" 1
40 1 4 LYS H 1 4 LYS HG2 . . 4.120 2.051 2.051 2.051 . 0 0 "[ ]" 1
41 1 4 LYS H 1 4 LYS QG . . 3.340 2.040 2.040 2.040 . 0 0 "[ ]" 1
42 1 4 LYS H 1 4 LYS HG3 . . 4.120 3.597 3.597 3.597 . 0 0 "[ ]" 1
43 1 4 LYS H 1 5 CYS H . . 2.400 1.883 1.883 1.883 . 0 0 "[ ]" 1
44 1 4 LYS H 1 5 CYS HB3 . . 5.000 3.981 3.981 3.981 . 0 0 "[ ]" 1
45 1 4 LYS H 1 23 VAL HA . . 3.470 2.974 2.974 2.974 . 0 0 "[ ]" 1
46 1 4 LYS H 1 23 VAL MG1 . . 6.030 4.378 4.378 4.378 . 0 0 "[ ]" 1
47 1 4 LYS H 1 23 VAL MG2 . . 6.030 4.400 4.400 4.400 . 0 0 "[ ]" 1
48 1 4 LYS HA 1 4 LYS QD . . 4.520 2.368 2.368 2.368 . 0 0 "[ ]" 1
49 1 4 LYS HA 1 5 CYS H . . 3.540 3.500 3.500 3.500 . 0 0 "[ ]" 1
50 1 4 LYS QB 1 24 THR HA . . 5.180 4.575 4.575 4.575 . 0 0 "[ ]" 1
51 1 4 LYS QB 1 25 GLY QA . . 4.460 2.379 2.379 2.379 . 0 0 "[ ]" 1
52 1 4 LYS HB2 1 25 GLY HA2 . . 5.010 2.460 2.460 2.460 . 0 0 "[ ]" 1
53 1 4 LYS HB2 1 25 GLY HA3 . . 5.010 3.426 3.426 3.426 . 0 0 "[ ]" 1
54 1 4 LYS HB3 1 25 GLY HA2 . . 5.010 3.818 3.818 3.818 . 0 0 "[ ]" 1
55 1 4 LYS HB3 1 25 GLY HA3 . . 5.010 5.036 5.036 5.036 0.026 1 0 "[ ]" 1
56 1 4 LYS QG 1 5 CYS H . . 5.490 3.607 3.607 3.607 . 0 0 "[ ]" 1
57 1 5 CYS H 1 5 CYS HB2 . . 2.610 2.769 2.769 2.769 0.159 1 0 "[ ]" 1
58 1 5 CYS H 1 5 CYS HB3 . . 2.580 2.332 2.332 2.332 . 0 0 "[ ]" 1
59 1 5 CYS H 1 6 VAL H . . 5.000 4.023 4.023 4.023 . 0 0 "[ ]" 1
60 1 5 CYS H 1 22 CYS HA . . 5.000 4.313 4.313 4.313 . 0 0 "[ ]" 1
61 1 5 CYS H 1 23 VAL HA . . 5.000 3.855 3.855 3.855 . 0 0 "[ ]" 1
62 1 5 CYS H 1 25 GLY QA . . 5.880 3.720 3.720 3.720 . 0 0 "[ ]" 1
63 1 5 CYS HA 1 5 CYS HB2 . . 2.660 2.386 2.386 2.386 . 0 0 "[ ]" 1
64 1 5 CYS HA 1 6 VAL H . . 2.580 2.376 2.376 2.376 . 0 0 "[ ]" 1
65 1 5 CYS HA 1 6 VAL QG . . 7.590 3.917 3.917 3.917 . 0 0 "[ ]" 1
66 1 5 CYS HA 1 7 CYS H . . 5.000 3.242 3.242 3.242 . 0 0 "[ ]" 1
67 1 5 CYS HA 1 22 CYS HA . . 5.000 4.542 4.542 4.542 . 0 0 "[ ]" 1
68 1 5 CYS HB2 1 6 VAL H . . 5.000 4.625 4.625 4.625 . 0 0 "[ ]" 1
69 1 5 CYS HB2 1 8 CYS H . . 5.000 4.519 4.519 4.519 . 0 0 "[ ]" 1
70 1 5 CYS HB3 1 8 CYS H . . 3.470 3.336 3.336 3.336 . 0 0 "[ ]" 1
71 1 5 CYS HB3 1 22 CYS HA . . 3.050 2.948 2.948 2.948 . 0 0 "[ ]" 1
72 1 5 CYS SG 1 8 CYS SG . 4.050 4.450 4.502 4.502 4.502 0.052 1 0 "[ ]" 1
73 1 5 CYS SG 1 14 CYS SG . 4.050 4.450 4.510 4.510 4.510 0.060 1 0 "[ ]" 1
74 1 5 CYS SG 1 22 CYS SG . 4.050 4.450 4.087 4.087 4.087 . 0 0 "[ ]" 1
75 1 5 CYS SG 1 27 CYS SG . 4.050 4.450 4.030 4.030 4.030 0.020 1 0 "[ ]" 1
76 1 5 CYS SG 1 28 CYS SG . 4.050 4.450 4.029 4.029 4.029 0.021 1 0 "[ ]" 1
77 1 5 CYS SG 1 33 CYS SG . 4.050 4.450 4.491 4.491 4.491 0.041 1 0 "[ ]" 1
78 1 6 VAL H 1 6 VAL HB . . 2.450 2.466 2.466 2.466 0.016 1 0 "[ ]" 1
79 1 6 VAL H 1 7 CYS H . . 3.050 2.850 2.850 2.850 . 0 0 "[ ]" 1
80 1 6 VAL H 1 28 CYS QB . . 5.880 3.851 3.851 3.851 . 0 0 "[ ]" 1
81 1 6 VAL HA 1 7 CYS H . . 3.540 3.529 3.529 3.529 . 0 0 "[ ]" 1
82 1 6 VAL HA 1 9 THR H . . 3.670 2.933 2.933 2.933 . 0 0 "[ ]" 1
83 1 6 VAL HA 1 9 THR HB . . 2.710 1.982 1.982 1.982 . 0 0 "[ ]" 1
84 1 6 VAL HA 1 10 GLU H . . 5.000 3.715 3.715 3.715 . 0 0 "[ ]" 1
85 1 6 VAL HB 1 7 CYS H . . 2.970 3.050 3.050 3.050 0.080 1 0 "[ ]" 1
86 1 6 VAL HB 1 7 CYS HA . . 5.000 4.362 4.362 4.362 . 0 0 "[ ]" 1
87 1 6 VAL QG 1 9 THR H . . 7.590 4.030 4.030 4.030 . 0 0 "[ ]" 1
88 1 6 VAL QG 1 9 THR HB . . 7.590 3.321 3.321 3.321 . 0 0 "[ ]" 1
89 1 6 VAL QG 1 10 GLU H . . 7.590 3.665 3.665 3.665 . 0 0 "[ ]" 1
90 1 6 VAL QG 1 28 CYS QB . . 8.470 4.310 4.310 4.310 . 0 0 "[ ]" 1
91 1 6 VAL MG1 1 7 CYS H . . 6.030 3.750 3.750 3.750 . 0 0 "[ ]" 1
92 1 6 VAL MG2 1 7 CYS H . . 6.030 4.058 4.058 4.058 . 0 0 "[ ]" 1
93 1 7 CYS H 1 7 CYS HA . . 2.820 2.714 2.714 2.714 . 0 0 "[ ]" 1
94 1 7 CYS H 1 7 CYS HB2 . . 3.020 2.104 2.104 2.104 . 0 0 "[ ]" 1
95 1 7 CYS H 1 7 CYS HB3 . . 3.260 3.018 3.018 3.018 . 0 0 "[ ]" 1
96 1 7 CYS H 1 8 CYS H . . 2.840 2.922 2.922 2.922 0.082 1 0 "[ ]" 1
97 1 7 CYS H 1 9 THR H . . 5.000 3.704 3.704 3.704 . 0 0 "[ ]" 1
98 1 7 CYS HA 1 8 CYS H . . 3.490 3.643 3.643 3.643 0.153 1 0 "[ ]" 1
99 1 7 CYS HA 1 10 GLU H . . 5.000 4.121 4.121 4.121 . 0 0 "[ ]" 1
100 1 7 CYS HA 1 12 LYS H . . 5.000 3.738 3.738 3.738 . 0 0 "[ ]" 1
101 1 7 CYS HA 1 12 LYS QB . . 5.880 2.932 2.932 2.932 . 0 0 "[ ]" 1
102 1 7 CYS HA 1 12 LYS QD . . 4.550 4.032 4.032 4.032 . 0 0 "[ ]" 1
103 1 7 CYS HA 1 12 LYS QG . . 5.150 2.639 2.639 2.639 . 0 0 "[ ]" 1
104 1 7 CYS HB2 1 8 CYS H . . 3.390 3.391 3.391 3.391 0.001 1 0 "[ ]" 1
105 1 7 CYS HB3 1 8 CYS H . . 5.000 2.466 2.466 2.466 . 0 0 "[ ]" 1
106 1 7 CYS HB3 1 12 LYS QB . . 5.520 4.585 4.585 4.585 . 0 0 "[ ]" 1
107 1 7 CYS HB3 1 12 LYS QG . . 5.880 5.162 5.162 5.162 . 0 0 "[ ]" 1
108 1 7 CYS HB3 1 14 CYS HA . . 5.000 4.529 4.529 4.529 . 0 0 "[ ]" 1
109 1 7 CYS SG 1 14 CYS SG . 4.050 4.450 3.993 3.993 3.993 0.057 1 0 "[ ]" 1
110 1 7 CYS SG 1 33 CYS SG . 4.050 4.450 4.022 4.022 4.022 0.028 1 0 "[ ]" 1
111 1 7 CYS SG 1 34 CYS SG . 4.050 4.450 4.485 4.485 4.485 0.035 1 0 "[ ]" 1
112 1 8 CYS H 1 8 CYS HA . . 2.870 2.881 2.881 2.881 0.011 1 0 "[ ]" 1
113 1 8 CYS H 1 8 CYS QB . . 3.400 2.338 2.338 2.338 . 0 0 "[ ]" 1
114 1 8 CYS H 1 9 THR H . . 2.790 2.215 2.215 2.215 . 0 0 "[ ]" 1
115 1 8 CYS H 1 9 THR MG . . 6.030 5.021 5.021 5.021 . 0 0 "[ ]" 1
116 1 8 CYS HA 1 12 LYS H . . 5.000 3.767 3.767 3.767 . 0 0 "[ ]" 1
117 1 8 CYS QB 1 9 THR H . . 6.000 2.869 2.869 2.869 . 0 0 "[ ]" 1
118 1 8 CYS QB 1 17 PHE QD . . 8.120 3.601 3.601 3.601 . 0 0 "[ ]" 1
119 1 8 CYS SG 1 14 CYS SG . 4.050 4.450 4.028 4.028 4.028 0.022 1 0 "[ ]" 1
120 1 8 CYS SG 1 22 CYS SG . 4.050 4.450 4.112 4.112 4.112 . 0 0 "[ ]" 1
121 1 9 THR H 1 9 THR HA . . 2.740 2.834 2.834 2.834 0.094 1 0 "[ ]" 1
122 1 9 THR H 1 9 THR HB . . 2.870 1.963 1.963 1.963 . 0 0 "[ ]" 1
123 1 9 THR H 1 10 GLU H . . 2.710 2.664 2.664 2.664 . 0 0 "[ ]" 1
124 1 9 THR HA 1 10 GLU H . . 3.280 3.358 3.358 3.358 0.078 1 0 "[ ]" 1
125 1 9 THR MG 1 10 GLU H . . 6.030 3.417 3.417 3.417 . 0 0 "[ ]" 1
126 1 9 THR MG 1 10 GLU QG . . 6.910 4.534 4.534 4.534 . 0 0 "[ ]" 1
127 1 10 GLU H 1 10 GLU HB2 . . 3.080 2.921 2.921 2.921 . 0 0 "[ ]" 1
128 1 10 GLU H 1 10 GLU QB . . 2.620 2.426 2.426 2.426 . 0 0 "[ ]" 1
129 1 10 GLU H 1 10 GLU HB3 . . 3.080 2.592 2.592 2.592 . 0 0 "[ ]" 1
130 1 10 GLU H 1 10 GLU HG2 . . 5.000 4.445 4.445 4.445 . 0 0 "[ ]" 1
131 1 10 GLU H 1 10 GLU QG . . 4.350 4.019 4.019 4.019 . 0 0 "[ ]" 1
132 1 10 GLU H 1 10 GLU HG3 . . 5.000 4.585 4.585 4.585 . 0 0 "[ ]" 1
133 1 10 GLU H 1 11 GLY H . . 2.840 2.007 2.007 2.007 . 0 0 "[ ]" 1
134 1 10 GLU H 1 12 LYS QG . . 5.880 3.869 3.869 3.869 . 0 0 "[ ]" 1
135 1 10 GLU HA 1 10 GLU HG2 . . 3.150 3.163 3.163 3.163 0.013 1 0 "[ ]" 1
136 1 10 GLU HA 1 10 GLU QG . . 2.950 2.354 2.354 2.354 . 0 0 "[ ]" 1
137 1 10 GLU HA 1 10 GLU HG3 . . 3.150 2.428 2.428 2.428 . 0 0 "[ ]" 1
138 1 10 GLU QB 1 11 GLY H . . 4.190 2.619 2.619 2.619 . 0 0 "[ ]" 1
139 1 10 GLU QB 1 12 LYS H . . 5.880 2.690 2.690 2.690 . 0 0 "[ ]" 1
140 1 10 GLU QB 1 12 LYS QE . . 6.630 3.093 3.093 3.093 . 0 0 "[ ]" 1
141 1 10 GLU QB 1 12 LYS QG . . 5.640 1.997 1.997 1.997 . 0 0 "[ ]" 1
142 1 10 GLU HB2 1 11 GLY H . . 5.000 3.900 3.900 3.900 . 0 0 "[ ]" 1
143 1 10 GLU HB3 1 11 GLY H . . 5.000 2.662 2.662 2.662 . 0 0 "[ ]" 1
144 1 10 GLU QG 1 12 LYS QE . . 6.760 1.958 1.958 1.958 . 0 0 "[ ]" 1
145 1 11 GLY H 1 11 GLY QA . . 2.660 2.317 2.317 2.317 . 0 0 "[ ]" 1
146 1 11 GLY H 1 12 LYS H . . 2.560 1.916 1.916 1.916 . 0 0 "[ ]" 1
147 1 11 GLY H 1 12 LYS QG . . 5.880 3.157 3.157 3.157 . 0 0 "[ ]" 1
148 1 12 LYS H 1 12 LYS QB . . 3.480 2.646 2.646 2.646 . 0 0 "[ ]" 1
149 1 12 LYS H 1 12 LYS QD . . 4.390 4.010 4.010 4.010 . 0 0 "[ ]" 1
150 1 12 LYS H 1 12 LYS QG . . 4.110 1.972 1.972 1.972 . 0 0 "[ ]" 1
151 1 12 LYS HA 1 13 GLU H . . 2.920 2.622 2.622 2.622 . 0 0 "[ ]" 1
152 1 12 LYS QB 1 13 GLU H . . 3.460 2.322 2.322 2.322 . 0 0 "[ ]" 1
153 1 12 LYS QD 1 13 GLU H . . 4.780 4.114 4.114 4.114 . 0 0 "[ ]" 1
154 1 12 LYS QG 1 13 GLU H . . 5.620 4.288 4.288 4.288 . 0 0 "[ ]" 1
155 1 13 GLU H 1 13 GLU HB2 . . 3.540 3.570 3.570 3.570 0.030 1 0 "[ ]" 1
156 1 13 GLU H 1 13 GLU QB . . 3.330 2.358 2.358 2.358 . 0 0 "[ ]" 1
157 1 13 GLU H 1 13 GLU HB3 . . 3.540 2.393 2.393 2.393 . 0 0 "[ ]" 1
158 1 13 GLU H 1 13 GLU QG . . 3.460 2.403 2.403 2.403 . 0 0 "[ ]" 1
159 1 13 GLU HA 1 13 GLU QG . . 3.670 3.298 3.298 3.298 . 0 0 "[ ]" 1
160 1 13 GLU HA 1 14 CYS H . . 2.400 2.202 2.202 2.202 . 0 0 "[ ]" 1
161 1 13 GLU HA 1 14 CYS HA . . 5.000 4.379 4.379 4.379 . 0 0 "[ ]" 1
162 1 13 GLU QB 1 14 CYS H . . 4.280 3.536 3.536 3.536 . 0 0 "[ ]" 1
163 1 13 GLU HB2 1 14 CYS H . . 5.000 3.686 3.686 3.686 . 0 0 "[ ]" 1
164 1 13 GLU HB3 1 14 CYS H . . 5.000 4.551 4.551 4.551 . 0 0 "[ ]" 1
165 1 13 GLU QG 1 14 CYS H . . 4.890 3.959 3.959 3.959 . 0 0 "[ ]" 1
166 1 13 GLU QG 1 14 CYS HA . . 5.880 3.772 3.772 3.772 . 0 0 "[ ]" 1
167 1 14 CYS H 1 14 CYS HB2 . . 3.080 2.650 2.650 2.650 . 0 0 "[ ]" 1
168 1 14 CYS H 1 14 CYS HB3 . . 2.710 2.830 2.830 2.830 0.120 1 0 "[ ]" 1
169 1 14 CYS H 1 15 ALA H . . 5.000 4.526 4.526 4.526 . 0 0 "[ ]" 1
170 1 14 CYS H 1 17 PHE HB2 . . 3.670 3.733 3.733 3.733 0.063 1 0 "[ ]" 1
171 1 14 CYS H 1 17 PHE QD . . 7.120 4.969 4.969 4.969 . 0 0 "[ ]" 1
172 1 14 CYS HA 1 14 CYS HB2 . . 2.920 2.634 2.634 2.634 . 0 0 "[ ]" 1
173 1 14 CYS HA 1 15 ALA H . . 2.400 2.379 2.379 2.379 . 0 0 "[ ]" 1
174 1 14 CYS HA 1 15 ALA HA . . 5.000 4.397 4.397 4.397 . 0 0 "[ ]" 1
175 1 14 CYS HA 1 15 ALA MB . . 6.030 3.871 3.871 3.871 . 0 0 "[ ]" 1
176 1 14 CYS HA 1 16 CYS H . . 5.000 3.779 3.779 3.779 . 0 0 "[ ]" 1
177 1 14 CYS HA 1 34 CYS QB . . 5.880 4.236 4.236 4.236 . 0 0 "[ ]" 1
178 1 14 CYS HB2 1 15 ALA H . . 5.000 4.214 4.214 4.214 . 0 0 "[ ]" 1
179 1 14 CYS HB2 1 17 PHE H . . 5.000 4.441 4.441 4.441 . 0 0 "[ ]" 1
180 1 14 CYS HB2 1 17 PHE QD . . 7.120 4.169 4.169 4.169 . 0 0 "[ ]" 1
181 1 14 CYS HB3 1 15 ALA H . . 5.000 3.589 3.589 3.589 . 0 0 "[ ]" 1
182 1 14 CYS SG 1 22 CYS SG . 4.050 4.450 4.318 4.318 4.318 . 0 0 "[ ]" 1
183 1 14 CYS SG 1 33 CYS SG . 4.050 4.450 4.044 4.044 4.044 0.006 1 0 "[ ]" 1
184 1 14 CYS SG 1 34 CYS SG . 4.050 4.450 4.332 4.332 4.332 . 0 0 "[ ]" 1
185 1 15 ALA H 1 15 ALA HA . . 2.890 2.935 2.935 2.935 0.045 1 0 "[ ]" 1
186 1 15 ALA H 1 16 CYS H . . 2.950 2.008 2.008 2.008 . 0 0 "[ ]" 1
187 1 15 ALA H 1 17 PHE H . . 5.000 3.770 3.770 3.770 . 0 0 "[ ]" 1
188 1 15 ALA H 1 34 CYS QB . . 5.330 4.312 4.312 4.312 . 0 0 "[ ]" 1
189 1 15 ALA HA 1 16 CYS H . . 3.390 3.434 3.434 3.434 0.044 1 0 "[ ]" 1
190 1 15 ALA HA 1 17 PHE H . . 3.650 3.695 3.695 3.695 0.045 1 0 "[ ]" 1
191 1 15 ALA MB 1 16 CYS HA . . 6.030 4.112 4.112 4.112 . 0 0 "[ ]" 1
192 1 15 ALA MB 1 16 CYS QB . . 6.910 3.915 3.915 3.915 . 0 0 "[ ]" 1
193 1 15 ALA MB 1 17 PHE H . . 6.030 4.492 4.492 4.492 . 0 0 "[ ]" 1
194 1 15 ALA MB 1 34 CYS QB . . 6.900 3.505 3.505 3.505 . 0 0 "[ ]" 1
195 1 15 ALA MB 1 35 GLY H . . 6.030 3.066 3.066 3.066 . 0 0 "[ ]" 1
196 1 15 ALA MB 1 36 ILE MD . . 7.060 3.753 3.753 3.753 . 0 0 "[ ]" 1
197 1 16 CYS H 1 16 CYS HB2 . . 3.800 3.730 3.730 3.730 . 0 0 "[ ]" 1
198 1 16 CYS H 1 16 CYS QB . . 3.620 3.044 3.044 3.044 . 0 0 "[ ]" 1
199 1 16 CYS H 1 16 CYS HB3 . . 3.800 3.227 3.227 3.227 . 0 0 "[ ]" 1
200 1 16 CYS H 1 17 PHE H . . 2.530 2.394 2.394 2.394 . 0 0 "[ ]" 1
201 1 16 CYS H 1 17 PHE HA . . 5.000 4.101 4.101 4.101 . 0 0 "[ ]" 1
202 1 16 CYS H 1 17 PHE HB2 . . 5.000 4.375 4.375 4.375 . 0 0 "[ ]" 1
203 1 16 CYS H 1 17 PHE HB3 . . 5.000 4.541 4.541 4.541 . 0 0 "[ ]" 1
204 1 16 CYS HA 1 16 CYS HB2 . . 2.560 2.521 2.521 2.521 . 0 0 "[ ]" 1
205 1 16 CYS HA 1 16 CYS HB3 . . 2.560 2.378 2.378 2.378 . 0 0 "[ ]" 1
206 1 16 CYS HA 1 17 PHE H . . 3.340 3.038 3.038 3.038 . 0 0 "[ ]" 1
207 1 16 CYS HA 1 19 GLN HE21 . . 5.000 2.273 2.273 2.273 . 0 0 "[ ]" 1
208 1 16 CYS HA 1 19 GLN QE . . 4.690 1.974 1.974 1.974 . 0 0 "[ ]" 1
209 1 16 CYS HA 1 19 GLN HE22 . . 5.000 2.168 2.168 2.168 . 0 0 "[ ]" 1
210 1 16 CYS QB 1 17 PHE H . . 5.880 4.097 4.097 4.097 . 0 0 "[ ]" 1
211 1 16 CYS QB 1 19 GLN QE . . 5.340 2.312 2.312 2.312 . 0 0 "[ ]" 1
212 1 16 CYS HB2 1 19 GLN HE21 . . 6.730 3.250 3.250 3.250 . 0 0 "[ ]" 1
213 1 16 CYS HB2 1 19 GLN HE22 . . 6.730 2.572 2.572 2.572 . 0 0 "[ ]" 1
214 1 16 CYS HB3 1 19 GLN HE21 . . 6.730 3.956 3.956 3.956 . 0 0 "[ ]" 1
215 1 16 CYS HB3 1 19 GLN HE22 . . 6.730 2.823 2.823 2.823 . 0 0 "[ ]" 1
216 1 16 CYS SG 1 21 CYS SG . 4.050 4.450 4.048 4.048 4.048 0.002 1 0 "[ ]" 1
217 1 16 CYS SG 1 22 CYS SG . 4.050 4.450 4.049 4.049 4.049 0.001 1 0 "[ ]" 1
218 1 16 CYS SG 1 27 CYS SG . 4.050 4.450 4.199 4.199 4.199 . 0 0 "[ ]" 1
219 1 17 PHE H 1 17 PHE HA . . 2.790 2.720 2.720 2.720 . 0 0 "[ ]" 1
220 1 17 PHE H 1 17 PHE HB2 . . 2.790 2.536 2.536 2.536 . 0 0 "[ ]" 1
221 1 17 PHE H 1 17 PHE HB3 . . 2.610 2.196 2.196 2.196 . 0 0 "[ ]" 1
222 1 17 PHE HA 1 18 GLY H . . 2.560 2.413 2.413 2.413 . 0 0 "[ ]" 1
223 1 17 PHE HA 1 18 GLY QA . . 5.880 4.051 4.051 4.051 . 0 0 "[ ]" 1
224 1 17 PHE HA 1 19 GLN H . . 3.990 3.888 3.888 3.888 . 0 0 "[ ]" 1
225 1 17 PHE HB2 1 18 GLY H . . 3.780 3.792 3.792 3.792 0.012 1 0 "[ ]" 1
226 1 17 PHE HB3 1 19 GLN QE . . 5.870 5.087 5.087 5.087 . 0 0 "[ ]" 1
227 1 17 PHE QD 1 18 GLY H . . 6.970 2.835 2.835 2.835 . 0 0 "[ ]" 1
228 1 18 GLY H 1 18 GLY HA2 . . 2.840 2.749 2.749 2.749 . 0 0 "[ ]" 1
229 1 18 GLY H 1 18 GLY QA . . 2.480 2.153 2.153 2.153 . 0 0 "[ ]" 1
230 1 18 GLY H 1 18 GLY HA3 . . 2.840 2.249 2.249 2.249 . 0 0 "[ ]" 1
231 1 18 GLY H 1 19 GLN H . . 3.000 2.957 2.957 2.957 . 0 0 "[ ]" 1
232 1 18 GLY H 1 19 GLN HB2 . . 5.000 4.890 4.890 4.890 . 0 0 "[ ]" 1
233 1 18 GLY H 1 22 CYS QB . . 5.880 4.415 4.415 4.415 . 0 0 "[ ]" 1
234 1 19 GLN H 1 19 GLN HB2 . . 2.820 2.678 2.678 2.678 . 0 0 "[ ]" 1
235 1 19 GLN H 1 19 GLN HB3 . . 3.670 3.768 3.768 3.768 0.098 1 0 "[ ]" 1
236 1 19 GLN H 1 19 GLN QG . . 4.130 3.220 3.220 3.220 . 0 0 "[ ]" 1
237 1 19 GLN H 1 20 ASP H . . 5.000 4.387 4.387 4.387 . 0 0 "[ ]" 1
238 1 19 GLN HA 1 19 GLN HB3 . . 2.500 2.587 2.587 2.587 0.087 1 0 "[ ]" 1
239 1 19 GLN HA 1 20 ASP H . . 2.710 2.716 2.716 2.716 0.006 1 0 "[ ]" 1
240 1 19 GLN HB2 1 20 ASP H . . 3.340 3.365 3.365 3.365 0.025 1 0 "[ ]" 1
241 1 19 GLN HB2 1 21 CYS H . . 5.000 3.392 3.392 3.392 . 0 0 "[ ]" 1
242 1 19 GLN HB2 1 22 CYS H . . 3.800 3.227 3.227 3.227 . 0 0 "[ ]" 1
243 1 19 GLN HB3 1 20 ASP H . . 2.690 2.018 2.018 2.018 . 0 0 "[ ]" 1
244 1 19 GLN HB3 1 21 CYS H . . 2.970 2.465 2.465 2.465 . 0 0 "[ ]" 1
245 1 19 GLN HB3 1 22 CYS H . . 5.000 3.619 3.619 3.619 . 0 0 "[ ]" 1
246 1 19 GLN QG 1 20 ASP H . . 5.880 3.671 3.671 3.671 . 0 0 "[ ]" 1
247 1 19 GLN QG 1 21 CYS H . . 5.880 4.608 4.608 4.608 . 0 0 "[ ]" 1
248 1 20 ASP H 1 20 ASP HA . . 2.840 2.885 2.885 2.885 0.045 1 0 "[ ]" 1
249 1 20 ASP H 1 20 ASP QB . . 3.590 2.175 2.175 2.175 . 0 0 "[ ]" 1
250 1 20 ASP H 1 21 CYS H . . 3.180 2.122 2.122 2.122 . 0 0 "[ ]" 1
251 1 20 ASP HA 1 21 CYS H . . 3.440 3.560 3.560 3.560 0.120 1 0 "[ ]" 1
252 1 20 ASP HA 1 22 CYS H . . 3.650 3.475 3.475 3.475 . 0 0 "[ ]" 1
253 1 20 ASP HA 1 23 VAL H . . 3.150 3.043 3.043 3.043 . 0 0 "[ ]" 1
254 1 20 ASP HA 1 23 VAL HB . . 2.950 2.987 2.987 2.987 0.037 1 0 "[ ]" 1
255 1 20 ASP HA 1 23 VAL MG1 . . 6.030 4.408 4.408 4.408 . 0 0 "[ ]" 1
256 1 20 ASP HA 1 23 VAL QG . . 5.100 2.898 2.898 2.898 . 0 0 "[ ]" 1
257 1 20 ASP HA 1 23 VAL MG2 . . 6.030 2.939 2.939 2.939 . 0 0 "[ ]" 1
258 1 20 ASP HA 1 24 THR H . . 5.000 4.336 4.336 4.336 . 0 0 "[ ]" 1
259 1 21 CYS H 1 21 CYS HB3 . . 2.920 2.665 2.665 2.665 . 0 0 "[ ]" 1
260 1 21 CYS H 1 22 CYS H . . 2.820 2.588 2.588 2.588 . 0 0 "[ ]" 1
261 1 21 CYS HA 1 21 CYS HB2 . . 2.740 2.521 2.521 2.521 . 0 0 "[ ]" 1
262 1 21 CYS HA 1 21 CYS HB3 . . 2.580 2.379 2.379 2.379 . 0 0 "[ ]" 1
263 1 21 CYS HA 1 23 VAL H . . 5.000 4.315 4.315 4.315 . 0 0 "[ ]" 1
264 1 21 CYS HA 1 24 THR H . . 3.780 3.636 3.636 3.636 . 0 0 "[ ]" 1
265 1 21 CYS HA 1 25 GLY H . . 5.000 3.862 3.862 3.862 . 0 0 "[ ]" 1
266 1 21 CYS HB2 1 22 CYS H . . 5.000 4.157 4.157 4.157 . 0 0 "[ ]" 1
267 1 21 CYS HB2 1 27 CYS H . . 4.400 3.360 3.360 3.360 . 0 0 "[ ]" 1
268 1 21 CYS HB2 1 27 CYS HA . . 4.270 4.296 4.296 4.296 0.026 1 0 "[ ]" 1
269 1 21 CYS HB3 1 22 CYS H . . 5.000 4.348 4.348 4.348 . 0 0 "[ ]" 1
270 1 21 CYS HB3 1 26 GLU QG . . 5.880 2.618 2.618 2.618 . 0 0 "[ ]" 1
271 1 21 CYS SG 1 22 CYS SG . 4.050 4.450 4.425 4.425 4.425 . 0 0 "[ ]" 1
272 1 21 CYS SG 1 27 CYS SG . 4.050 4.450 4.334 4.334 4.334 . 0 0 "[ ]" 1
273 1 22 CYS H 1 22 CYS HA . . 2.790 2.847 2.847 2.847 0.057 1 0 "[ ]" 1
274 1 22 CYS H 1 22 CYS QB . . 3.380 2.275 2.275 2.275 . 0 0 "[ ]" 1
275 1 22 CYS H 1 23 VAL HA . . 5.000 5.012 5.012 5.012 0.012 1 0 "[ ]" 1
276 1 22 CYS H 1 23 VAL HB . . 5.000 4.326 4.326 4.326 . 0 0 "[ ]" 1
277 1 22 CYS H 1 23 VAL QG . . 7.590 4.112 4.112 4.112 . 0 0 "[ ]" 1
278 1 22 CYS HA 1 22 CYS QB . . 2.620 2.446 2.446 2.446 . 0 0 "[ ]" 1
279 1 22 CYS QB 1 23 VAL H . . 3.850 2.688 2.688 2.688 . 0 0 "[ ]" 1
280 1 22 CYS QB 1 23 VAL QG . . 8.470 3.386 3.386 3.386 . 0 0 "[ ]" 1
281 1 22 CYS SG 1 27 CYS SG . 4.050 4.450 4.266 4.266 4.266 . 0 0 "[ ]" 1
282 1 23 VAL H 1 23 VAL HA . . 2.760 2.810 2.810 2.810 0.050 1 0 "[ ]" 1
283 1 23 VAL H 1 23 VAL HB . . 2.400 2.200 2.200 2.200 . 0 0 "[ ]" 1
284 1 23 VAL H 1 23 VAL QG . . 4.230 2.482 2.482 2.482 . 0 0 "[ ]" 1
285 1 23 VAL H 1 24 THR H . . 2.890 2.825 2.825 2.825 . 0 0 "[ ]" 1
286 1 23 VAL H 1 24 THR MG . . 6.030 3.689 3.689 3.689 . 0 0 "[ ]" 1
287 1 23 VAL H 1 25 GLY H . . 3.650 3.627 3.627 3.627 . 0 0 "[ ]" 1
288 1 23 VAL HB 1 24 THR H . . 2.430 2.393 2.393 2.393 . 0 0 "[ ]" 1
289 1 23 VAL HB 1 24 THR MG . . 5.560 3.792 3.792 3.792 . 0 0 "[ ]" 1
290 1 23 VAL HB 1 25 GLY H . . 5.000 4.525 4.525 4.525 . 0 0 "[ ]" 1
291 1 23 VAL QG 1 24 THR H . . 5.670 2.762 2.762 2.762 . 0 0 "[ ]" 1
292 1 23 VAL QG 1 24 THR HB . . 6.860 3.661 3.661 3.661 . 0 0 "[ ]" 1
293 1 23 VAL MG1 1 24 THR H . . 6.030 2.823 2.823 2.823 . 0 0 "[ ]" 1
294 1 23 VAL MG2 1 24 THR H . . 6.030 3.922 3.922 3.922 . 0 0 "[ ]" 1
295 1 24 THR H 1 24 THR HB . . 3.600 2.575 2.575 2.575 . 0 0 "[ ]" 1
296 1 24 THR H 1 24 THR MG . . 4.260 2.090 2.090 2.090 . 0 0 "[ ]" 1
297 1 24 THR H 1 25 GLY H . . 2.630 2.701 2.701 2.701 0.071 1 0 "[ ]" 1
298 1 24 THR H 1 25 GLY QA . . 5.880 4.533 4.533 4.533 . 0 0 "[ ]" 1
299 1 24 THR H 1 26 GLU H . . 5.000 4.076 4.076 4.076 . 0 0 "[ ]" 1
300 1 24 THR HA 1 24 THR HB . . 2.400 2.425 2.425 2.425 0.025 1 0 "[ ]" 1
301 1 24 THR HB 1 26 GLU QB . . 6.000 4.300 4.300 4.300 . 0 0 "[ ]" 1
302 1 24 THR HB 1 26 GLU QG . . 5.640 4.616 4.616 4.616 . 0 0 "[ ]" 1
303 1 24 THR MG 1 25 GLY H . . 6.030 2.204 2.204 2.204 . 0 0 "[ ]" 1
304 1 24 THR MG 1 26 GLU H . . 6.030 1.902 1.902 1.902 . 0 0 "[ ]" 1
305 1 25 GLY H 1 25 GLY QA . . 2.630 2.178 2.178 2.178 . 0 0 "[ ]" 1
306 1 25 GLY H 1 27 CYS H . . 5.000 3.842 3.842 3.842 . 0 0 "[ ]" 1
307 1 26 GLU H 1 26 GLU QB . . 3.560 2.304 2.304 2.304 . 0 0 "[ ]" 1
308 1 26 GLU H 1 26 GLU QG . . 4.580 2.509 2.509 2.509 . 0 0 "[ ]" 1
309 1 26 GLU H 1 27 CYS H . . 2.840 2.711 2.711 2.711 . 0 0 "[ ]" 1
310 1 26 GLU HA 1 27 CYS H . . 3.390 3.436 3.436 3.436 0.046 1 0 "[ ]" 1
311 1 26 GLU HA 1 28 CYS H . . 3.990 3.400 3.400 3.400 . 0 0 "[ ]" 1
312 1 26 GLU HA 1 29 LYS H . . 3.800 3.912 3.912 3.912 0.112 1 0 "[ ]" 1
313 1 26 GLU HA 1 29 LYS QB . . 4.050 3.828 3.828 3.828 . 0 0 "[ ]" 1
314 1 26 GLU QB 1 27 CYS H . . 4.390 3.805 3.805 3.805 . 0 0 "[ ]" 1
315 1 26 GLU QG 1 27 CYS H . . 5.490 2.442 2.442 2.442 . 0 0 "[ ]" 1
316 1 26 GLU QG 1 27 CYS HA . . 5.880 3.530 3.530 3.530 . 0 0 "[ ]" 1
317 1 27 CYS H 1 27 CYS QB . . 3.680 2.800 2.800 2.800 . 0 0 "[ ]" 1
318 1 27 CYS HA 1 27 CYS QB . . 2.620 2.180 2.180 2.180 . 0 0 "[ ]" 1
319 1 27 CYS HA 1 28 CYS H . . 3.150 3.222 3.222 3.222 0.072 1 0 "[ ]" 1
320 1 27 CYS QB 1 28 CYS H . . 5.880 4.028 4.028 4.028 . 0 0 "[ ]" 1
321 1 27 CYS SG 1 28 CYS SG . 4.050 4.450 4.559 4.559 4.559 0.109 1 0 "[ ]" 1
322 1 27 CYS SG 1 33 CYS SG . 4.050 4.450 4.123 4.123 4.123 . 0 0 "[ ]" 1
323 1 28 CYS H 1 28 CYS QB . . 3.400 2.661 2.661 2.661 . 0 0 "[ ]" 1
324 1 28 CYS HA 1 29 LYS H . . 2.920 2.931 2.931 2.931 0.011 1 0 "[ ]" 1
325 1 28 CYS HA 1 32 THR H . . 5.000 4.659 4.659 4.659 . 0 0 "[ ]" 1
326 1 28 CYS HA 1 33 CYS QB . . 4.160 3.297 3.297 3.297 . 0 0 "[ ]" 1
327 1 28 CYS QB 1 29 LYS QG . . 6.750 4.343 4.343 4.343 . 0 0 "[ ]" 1
328 1 28 CYS HB2 1 29 LYS H . . 5.000 4.324 4.324 4.324 . 0 0 "[ ]" 1
329 1 28 CYS HB3 1 29 LYS H . . 5.000 4.444 4.444 4.444 . 0 0 "[ ]" 1
330 1 28 CYS SG 1 33 CYS SG . 4.050 4.450 4.032 4.032 4.032 0.018 1 0 "[ ]" 1
331 1 29 LYS H 1 29 LYS QB . . 3.790 3.235 3.235 3.235 . 0 0 "[ ]" 1
332 1 29 LYS H 1 29 LYS HG2 . . 5.000 2.384 2.384 2.384 . 0 0 "[ ]" 1
333 1 29 LYS H 1 29 LYS QG . . 4.320 2.336 2.336 2.336 . 0 0 "[ ]" 1
334 1 29 LYS H 1 29 LYS HG3 . . 5.000 3.349 3.349 3.349 . 0 0 "[ ]" 1
335 1 29 LYS H 1 30 ASP H . . 3.520 2.619 2.619 2.619 . 0 0 "[ ]" 1
336 1 29 LYS HA 1 30 ASP H . . 2.630 2.680 2.680 2.680 0.050 1 0 "[ ]" 1
337 1 29 LYS QB 1 30 ASP H . . 4.750 4.110 4.110 4.110 . 0 0 "[ ]" 1
338 1 29 LYS HG2 1 30 ASP H . . 4.610 4.550 4.550 4.550 . 0 0 "[ ]" 1
339 1 29 LYS HG3 1 30 ASP H . . 4.610 4.669 4.669 4.669 0.059 1 0 "[ ]" 1
340 1 30 ASP H 1 30 ASP HB2 . . 3.600 2.724 2.724 2.724 . 0 0 "[ ]" 1
341 1 30 ASP H 1 30 ASP QB . . 3.170 2.647 2.647 2.647 . 0 0 "[ ]" 1
342 1 30 ASP H 1 30 ASP HB3 . . 3.600 3.593 3.593 3.593 . 0 0 "[ ]" 1
343 1 30 ASP H 1 31 GLY H . . 3.080 2.086 2.086 2.086 . 0 0 "[ ]" 1
344 1 30 ASP HA 1 31 GLY H . . 3.650 3.649 3.649 3.649 . 0 0 "[ ]" 1
345 1 30 ASP QB 1 32 THR MG . . 6.910 4.924 4.924 4.924 . 0 0 "[ ]" 1
346 1 31 GLY H 1 31 GLY HA2 . . 2.840 2.699 2.699 2.699 . 0 0 "[ ]" 1
347 1 31 GLY H 1 31 GLY QA . . 2.530 2.480 2.480 2.480 . 0 0 "[ ]" 1
348 1 31 GLY H 1 31 GLY HA3 . . 2.840 2.890 2.890 2.890 0.050 1 0 "[ ]" 1
349 1 31 GLY H 1 32 THR H . . 3.020 1.975 1.975 1.975 . 0 0 "[ ]" 1
350 1 32 THR HA 1 32 THR HB . . 2.950 2.508 2.508 2.508 . 0 0 "[ ]" 1
351 1 32 THR HA 1 33 CYS H . . 3.000 2.736 2.736 2.736 . 0 0 "[ ]" 1
352 1 32 THR HB 1 33 CYS H . . 3.800 3.640 3.640 3.640 . 0 0 "[ ]" 1
353 1 32 THR MG 1 33 CYS H . . 6.030 2.786 2.786 2.786 . 0 0 "[ ]" 1
354 1 33 CYS H 1 33 CYS QB . . 3.610 2.576 2.576 2.576 . 0 0 "[ ]" 1
355 1 33 CYS HA 1 34 CYS H . . 3.540 2.494 2.494 2.494 . 0 0 "[ ]" 1
356 1 33 CYS QB 1 34 CYS H . . 3.670 3.306 3.306 3.306 . 0 0 "[ ]" 1
357 1 33 CYS SG 1 34 CYS SG . 4.050 4.450 4.518 4.518 4.518 0.068 1 0 "[ ]" 1
358 1 34 CYS H 1 34 CYS HA . . 2.660 2.192 2.192 2.192 . 0 0 "[ ]" 1
359 1 34 CYS H 1 35 GLY QA . . 5.880 5.027 5.027 5.027 . 0 0 "[ ]" 1
360 1 34 CYS QB 1 35 GLY H . . 5.880 2.695 2.695 2.695 . 0 0 "[ ]" 1
361 1 35 GLY H 1 36 ILE H . . 3.050 2.113 2.113 2.113 . 0 0 "[ ]" 1
362 1 35 GLY QA 1 36 ILE MG . . 6.900 4.751 4.751 4.751 . 0 0 "[ ]" 1
363 1 36 ILE H 1 36 ILE HB . . 2.660 2.063 2.063 2.063 . 0 0 "[ ]" 1
364 1 36 ILE H 1 36 ILE HG12 . . 3.470 3.146 3.146 3.146 . 0 0 "[ ]" 1
365 1 36 ILE H 1 36 ILE QG . . 3.210 2.946 2.946 2.946 . 0 0 "[ ]" 1
366 1 36 ILE H 1 36 ILE HG13 . . 3.470 3.551 3.551 3.551 0.081 1 0 "[ ]" 1
367 1 36 ILE HA 1 36 ILE HB . . 2.820 2.891 2.891 2.891 0.071 1 0 "[ ]" 1
368 1 36 ILE HA 1 36 ILE QG . . 3.990 2.042 2.042 2.042 . 0 0 "[ ]" 1
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