NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
390344 |
1ohn   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ohn
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 343
_Distance_constraint_stats_list.Viol_count 261
_Distance_constraint_stats_list.Viol_total 1623.398
_Distance_constraint_stats_list.Viol_max 3.970
_Distance_constraint_stats_list.Viol_rms 0.2585
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0473
_Distance_constraint_stats_list.Viol_average_violations_only 0.6220
_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 LYS 0.266 0.266 5 0 "[ . 1]"
1 2 TYR 1.488 0.653 10 1 "[ . +]"
1 3 TYR 13.626 2.025 1 9 "[+ *****-**]"
1 4 GLY 27.780 3.054 3 10 [**+***-***]
1 5 ASN 0.000 0.000 . 0 "[ . 1]"
1 6 GLY 0.000 0.000 . 0 "[ . 1]"
1 7 VAL 5.037 1.434 8 3 "[ * *. + 1]"
1 8 HIS 22.008 3.970 4 10 [*-*+******]
1 9 CYS 1.825 1.147 4 1 "[ +. 1]"
1 10 GLY 0.000 0.000 . 0 "[ . 1]"
1 11 LYS 0.658 0.658 6 1 "[ .+ 1]"
1 12 HIS 1.062 0.351 5 0 "[ . 1]"
1 13 SER 0.734 0.351 5 0 "[ . 1]"
1 14 CYS 0.327 0.327 9 0 "[ . 1]"
1 15 THR 16.286 3.970 4 10 [***+****-*]
1 16 VAL 9.903 1.653 5 3 "[ -+ *]"
1 17 ASP 21.746 3.054 3 9 "[ *+-******]"
1 18 TRP 19.369 2.545 4 10 [-**+******]
1 19 GLY 1.355 0.424 3 0 "[ . 1]"
1 20 THR 0.000 0.000 . 0 "[ . 1]"
1 21 ALA 0.000 0.000 . 0 "[ . 1]"
1 22 ILE 21.319 2.545 4 10 [-**+******]
1 23 GLY 3.158 0.746 4 3 "[ +. *- 1]"
1 24 ASN 1.310 0.199 1 0 "[ . 1]"
1 25 ILE 21.169 2.365 3 10 [**+**-****]
1 26 GLY 0.000 0.000 . 0 "[ . 1]"
1 28 ASN 9.872 2.026 4 5 "[ * +.* *-1]"
1 29 ALA 0.396 0.328 2 0 "[ . 1]"
1 30 ALA 0.592 0.312 5 0 "[ . 1]"
1 31 ALA 0.353 0.070 1 0 "[ . 1]"
1 33 TRP 8.937 1.264 4 5 "[ **+* -1]"
1 34 ALA 0.000 0.000 . 0 "[ . 1]"
1 35 THR 0.000 0.000 . 0 "[ . 1]"
1 36 GLY 0.210 0.210 6 0 "[ . 1]"
1 37 GLY 0.000 0.000 . 0 "[ . 1]"
1 38 ASN 0.000 0.000 . 0 "[ . 1]"
1 39 ALA 0.000 0.000 . 0 "[ . 1]"
1 40 GLY 9.138 2.304 10 5 "[- *** +]"
1 41 TRP 64.046 2.750 10 10 [*****-***+]
1 42 ASN 7.130 1.268 3 6 "[**+ - * *]"
1 43 LYS 2.297 0.809 4 2 "[ -+. 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 LYS HD2 1 2 TYR QD 3.200 . 7.300 4.868 3.959 5.812 . 0 0 "[ . 1]" 1
2 1 1 LYS HD2 1 2 TYR QE 3.100 . 7.000 4.587 2.840 5.742 . 0 0 "[ . 1]" 1
3 1 1 LYS HD2 1 9 CYS H 4.500 2.600 9.200 4.251 2.334 5.627 0.266 5 0 "[ . 1]" 1
4 1 1 LYS HD3 1 2 TYR QD 3.900 . 9.300 4.657 3.830 5.740 . 0 0 "[ . 1]" 1
5 1 1 LYS HD3 1 2 TYR QE 3.700 . 8.200 4.597 2.805 6.029 . 0 0 "[ . 1]" 1
6 1 1 LYS HD3 1 9 CYS H 4.200 2.200 9.600 3.697 2.382 4.053 . 0 0 "[ . 1]" 1
7 1 1 LYS HG2 1 2 TYR QD 3.700 . 9.000 3.487 2.792 5.150 . 0 0 "[ . 1]" 1
8 1 1 LYS HG2 1 2 TYR QE 4.400 2.400 10.400 4.012 2.954 5.937 . 0 0 "[ . 1]" 1
9 1 1 LYS HG2 1 9 CYS H 4.100 2.100 8.700 4.971 3.628 5.772 . 0 0 "[ . 1]" 1
10 1 1 LYS HG3 1 2 TYR QD 4.300 2.400 9.000 3.820 2.785 4.522 . 0 0 "[ . 1]" 1
11 1 1 LYS HG3 1 2 TYR QE 4.800 2.800 10.400 4.214 3.222 5.618 . 0 0 "[ . 1]" 1
12 1 1 LYS HG3 1 9 CYS H 3.800 . 8.800 5.138 4.192 5.817 . 0 0 "[ . 1]" 1
13 1 2 TYR H 1 2 TYR HA 2.900 2.900 8.900 2.760 2.247 2.974 0.653 10 1 "[ . +]" 1
14 1 2 TYR H 1 2 TYR HB2 2.900 . 5.700 2.705 2.395 3.027 . 0 0 "[ . 1]" 1
15 1 2 TYR H 1 2 TYR HB3 3.400 . 7.200 3.521 3.220 3.652 . 0 0 "[ . 1]" 1
16 1 2 TYR HA 1 2 TYR QD 3.000 . 8.400 2.577 2.251 3.546 . 0 0 "[ . 1]" 1
17 1 2 TYR HA 1 2 TYR QE 4.900 3.000 10.900 4.700 4.403 5.450 . 0 0 "[ . 1]" 1
18 1 2 TYR HA 1 3 TYR H 3.100 . 7.900 2.969 2.181 3.571 . 0 0 "[ . 1]" 1
19 1 3 TYR H 1 3 TYR HA 2.900 . 6.700 2.934 2.840 3.000 . 0 0 "[ . 1]" 1
20 1 3 TYR H 1 3 TYR HB2 2.800 . 6.600 3.655 3.368 3.981 . 0 0 "[ . 1]" 1
21 1 3 TYR H 1 3 TYR HB3 2.700 . 5.800 2.838 2.397 3.062 . 0 0 "[ . 1]" 1
22 1 3 TYR H 1 8 HIS HA 5.700 3.700 11.700 5.709 4.568 6.076 . 0 0 "[ . 1]" 1
23 1 3 TYR HA 1 3 TYR HB2 2.500 . 6.800 2.379 2.189 2.488 . 0 0 "[ . 1]" 1
24 1 3 TYR HA 1 3 TYR HB3 3.000 . 8.400 2.713 2.384 3.044 . 0 0 "[ . 1]" 1
25 1 3 TYR HA 1 3 TYR QD 2.800 . 6.200 3.334 2.432 3.804 . 0 0 "[ . 1]" 1
26 1 3 TYR HA 1 3 TYR QE 4.600 2.600 10.200 5.313 4.677 5.727 . 0 0 "[ . 1]" 1
27 1 3 TYR HA 1 4 GLY H 3.100 . 7.400 3.102 2.162 3.634 . 0 0 "[ . 1]" 1
28 1 3 TYR HB2 1 3 TYR QD 2.500 . 5.200 2.517 2.385 2.731 . 0 0 "[ . 1]" 1
29 1 3 TYR HB2 1 3 TYR QE 4.400 2.400 9.200 4.495 4.457 4.529 . 0 0 "[ . 1]" 1
30 1 3 TYR HB2 1 4 GLY H 3.600 . 9.000 3.656 2.281 4.235 . 0 0 "[ . 1]" 1
31 1 3 TYR HB3 1 3 TYR QD 2.400 . 5.700 2.378 2.254 2.467 . 0 0 "[ . 1]" 1
32 1 3 TYR HB3 1 3 TYR QE 4.400 2.400 10.400 4.452 4.373 4.503 . 0 0 "[ . 1]" 1
33 1 3 TYR HB3 1 4 GLY H 2.400 . 5.700 3.619 2.274 4.320 . 0 0 "[ . 1]" 1
34 1 3 TYR QD 1 4 GLY QA 3.600 . 8.600 3.415 2.444 4.415 . 0 0 "[ . 1]" 1
35 1 3 TYR QD 1 7 VAL H 4.700 2.700 10.700 4.845 2.195 5.985 0.505 8 1 "[ . + 1]" 1
36 1 3 TYR QD 1 7 VAL HB 3.700 . 8.700 4.300 2.237 5.692 . 0 0 "[ . 1]" 1
37 1 3 TYR QD 1 7 VAL QG 3.200 . 7.000 2.775 2.272 3.200 . 0 0 "[ . 1]" 1
38 1 3 TYR QE 1 4 GLY QA . 5.300 10.000 4.131 3.275 5.057 2.025 1 8 "[+ -**** **]" 1
39 1 3 TYR QE 1 7 VAL H 5.700 3.800 11.700 5.070 2.366 6.037 1.434 8 1 "[ . + 1]" 1
40 1 3 TYR QE 1 7 VAL HB 5.000 3.000 11.000 4.330 3.864 5.012 . 0 0 "[ . 1]" 1
41 1 3 TYR QE 1 7 VAL QG 3.700 . 8.400 2.881 2.060 4.435 . 0 0 "[ . 1]" 1
42 1 4 GLY H 1 17 ASP H 5.800 5.800 11.800 5.935 5.613 6.054 0.187 5 0 "[ . 1]" 1
43 1 4 GLY QA 1 5 ASN H 2.900 . 6.500 2.468 2.154 2.990 . 0 0 "[ . 1]" 1
44 1 4 GLY QA 1 17 ASP H 6.200 6.200 12.200 4.626 3.146 5.708 3.054 3 9 "[ *+***-***]" 1
45 1 5 ASN H 1 5 ASN HA 2.700 . 6.800 2.674 2.210 2.990 . 0 0 "[ . 1]" 1
46 1 5 ASN H 1 5 ASN HB2 2.900 . 6.300 2.656 2.356 3.172 . 0 0 "[ . 1]" 1
47 1 5 ASN H 1 6 GLY H 3.100 . 7.400 3.173 2.621 4.097 . 0 0 "[ . 1]" 1
48 1 5 ASN HA 1 5 ASN HB2 2.600 . 6.100 2.629 2.433 3.051 . 0 0 "[ . 1]" 1
49 1 5 ASN HB2 1 6 GLY H 4.000 . 8.600 3.712 2.977 4.292 . 0 0 "[ . 1]" 1
50 1 6 GLY H 1 6 GLY HA2 2.600 . 5.900 2.566 2.322 2.921 . 0 0 "[ . 1]" 1
51 1 6 GLY HA2 1 7 VAL H 3.000 . 8.000 3.306 3.047 3.515 . 0 0 "[ . 1]" 1
52 1 6 GLY HA3 1 7 VAL H 3.100 . 8.200 3.262 2.669 3.546 . 0 0 "[ . 1]" 1
53 1 7 VAL H 1 7 VAL HA 2.700 . 7.400 2.804 2.222 2.972 . 0 0 "[ . 1]" 1
54 1 7 VAL H 1 7 VAL HB 3.400 . 7.900 3.055 2.235 3.727 . 0 0 "[ . 1]" 1
55 1 7 VAL H 1 7 VAL QG 2.400 . 6.000 2.141 1.886 2.738 . 0 0 "[ . 1]" 1
56 1 7 VAL HA 1 7 VAL HB 2.800 . 7.100 2.618 2.347 3.050 . 0 0 "[ . 1]" 1
57 1 7 VAL HA 1 7 VAL QG 2.400 . 6.200 2.263 2.086 2.510 . 0 0 "[ . 1]" 1
58 1 7 VAL HA 1 8 HIS H 2.800 . 6.900 3.110 2.183 3.549 . 0 0 "[ . 1]" 1
59 1 7 VAL HB 1 8 HIS H 3.000 . 7.900 3.246 2.129 4.032 . 0 0 "[ . 1]" 1
60 1 7 VAL HB 1 8 HIS HD2 5.300 3.600 11.300 5.275 4.230 6.058 . 0 0 "[ . 1]" 1
61 1 7 VAL HB 1 8 HIS HE1 5.100 3.100 11.100 5.400 4.808 6.019 . 0 0 "[ . 1]" 1
62 1 7 VAL QG 1 8 HIS H 3.500 . 8.300 2.736 2.002 3.544 . 0 0 "[ . 1]" 1
63 1 7 VAL QG 1 8 HIS HD2 5.300 3.300 11.300 3.785 2.793 4.702 0.507 2 1 "[ + . 1]" 1
64 1 7 VAL QG 1 8 HIS HE1 5.000 3.000 10.000 4.297 3.297 5.212 . 0 0 "[ . 1]" 1
65 1 7 VAL QG 1 9 CYS H 6.000 4.200 12.000 4.277 3.053 4.899 1.147 4 1 "[ +. 1]" 1
66 1 8 HIS H 1 8 HIS HA 2.700 . 7.400 2.887 2.809 3.014 . 0 0 "[ . 1]" 1
67 1 8 HIS H 1 8 HIS HB2 3.600 . 8.800 3.027 2.252 3.980 . 0 0 "[ . 1]" 1
68 1 8 HIS H 1 8 HIS HB3 3.700 . 9.100 3.534 2.798 3.821 . 0 0 "[ . 1]" 1
69 1 8 HIS H 1 8 HIS HD2 3.800 . 9.800 3.829 2.649 4.589 . 0 0 "[ . 1]" 1
70 1 8 HIS H 1 16 VAL HA 5.200 5.200 11.200 5.106 3.547 5.867 1.653 5 2 "[ -+ 1]" 1
71 1 8 HIS HA 1 8 HIS HB2 2.800 2.800 8.800 2.879 2.628 3.060 0.172 1 0 "[ . 1]" 1
72 1 8 HIS HA 1 8 HIS HB3 2.300 . 7.100 2.418 2.293 2.587 . 0 0 "[ . 1]" 1
73 1 8 HIS HA 1 8 HIS HD2 4.400 2.400 10.400 3.487 2.239 4.535 0.161 6 0 "[ . 1]" 1
74 1 8 HIS HA 1 8 HIS HE1 5.800 3.900 11.800 5.780 5.065 6.078 . 0 0 "[ . 1]" 1
75 1 8 HIS HA 1 9 CYS H 2.500 . 7.900 2.431 2.027 3.313 . 0 0 "[ . 1]" 1
76 1 8 HIS HB2 1 8 HIS HD2 3.100 . 7.700 3.703 2.620 3.954 . 0 0 "[ . 1]" 1
77 1 8 HIS HB2 1 9 CYS H 3.100 . 9.100 3.940 3.453 4.577 . 0 0 "[ . 1]" 1
78 1 8 HIS HB3 1 8 HIS HD2 3.600 . 8.700 2.949 2.556 3.748 . 0 0 "[ . 1]" 1
79 1 8 HIS HB3 1 9 CYS H 3.500 . 9.500 3.882 2.249 4.567 . 0 0 "[ . 1]" 1
80 1 8 HIS HD2 1 15 THR MG 4.400 2.400 10.400 4.321 2.253 5.932 0.147 6 0 "[ . 1]" 1
81 1 8 HIS HD2 1 16 VAL HA 3.700 . 9.700 4.482 2.490 6.067 . 0 0 "[ . 1]" 1
82 1 8 HIS HD2 1 16 VAL MG1 4.600 2.900 10.600 5.207 3.145 6.033 . 0 0 "[ . 1]" 1
83 1 8 HIS HE1 1 15 THR MG 6.000 6.000 12.000 4.394 2.030 5.025 3.970 4 10 [***+****-*] 1
84 1 9 CYS H 1 9 CYS HA 2.600 . 8.600 2.742 2.203 3.002 . 0 0 "[ . 1]" 1
85 1 9 CYS H 1 15 THR H 4.900 2.900 10.900 5.106 3.166 6.050 . 0 0 "[ . 1]" 1
86 1 9 CYS HA 1 10 GLY H 2.700 . 7.200 2.797 2.184 3.568 . 0 0 "[ . 1]" 1
87 1 9 CYS HA 1 15 THR H 4.100 2.200 9.400 4.612 3.269 5.855 . 0 0 "[ . 1]" 1
88 1 10 GLY H 1 10 GLY HA2 2.700 . 6.300 2.669 2.287 2.968 . 0 0 "[ . 1]" 1
89 1 10 GLY HA2 1 11 LYS H 2.700 . 6.600 2.645 2.224 3.491 . 0 0 "[ . 1]" 1
90 1 10 GLY HA2 1 12 HIS H 4.000 2.200 8.000 4.305 3.472 4.650 . 0 0 "[ . 1]" 1
91 1 10 GLY HA3 1 11 LYS H 2.700 . 6.500 2.999 2.291 3.546 . 0 0 "[ . 1]" 1
92 1 11 LYS H 1 11 LYS HA 2.500 . 6.100 2.721 2.241 3.016 . 0 0 "[ . 1]" 1
93 1 11 LYS H 1 11 LYS HB2 3.200 . 7.300 2.962 2.391 3.794 . 0 0 "[ . 1]" 1
94 1 11 LYS H 1 11 LYS HB3 3.200 . 7.300 3.328 2.462 4.086 . 0 0 "[ . 1]" 1
95 1 11 LYS H 1 11 LYS HG2 3.200 . 8.200 3.680 2.273 4.552 . 0 0 "[ . 1]" 1
96 1 11 LYS H 1 11 LYS HG3 3.200 . 8.200 3.542 2.252 4.576 . 0 0 "[ . 1]" 1
97 1 11 LYS H 1 12 HIS H 2.800 . 7.100 2.923 1.974 3.734 . 0 0 "[ . 1]" 1
98 1 11 LYS HA 1 11 LYS HB2 2.400 . 5.200 2.798 2.308 3.060 . 0 0 "[ . 1]" 1
99 1 11 LYS HA 1 11 LYS HB3 2.400 . 5.200 2.605 2.433 3.041 . 0 0 "[ . 1]" 1
100 1 11 LYS HA 1 11 LYS HG2 2.800 . 6.400 3.046 2.393 3.818 . 0 0 "[ . 1]" 1
101 1 11 LYS HA 1 11 LYS HG3 2.800 . 6.400 3.073 2.376 3.810 . 0 0 "[ . 1]" 1
102 1 11 LYS HB2 1 11 LYS HE3 2.400 . 4.900 3.573 2.156 5.558 0.658 6 1 "[ .+ 1]" 1
103 1 11 LYS HB2 1 12 HIS H 3.300 . 7.600 3.525 2.236 4.548 . 0 0 "[ . 1]" 1
104 1 11 LYS HB3 1 11 LYS HE3 2.400 . 4.900 3.586 3.016 4.810 . 0 0 "[ . 1]" 1
105 1 11 LYS HB3 1 12 HIS H 3.300 . 7.600 3.863 2.876 4.487 . 0 0 "[ . 1]" 1
106 1 11 LYS HE3 1 11 LYS HG2 2.900 . 7.600 3.255 2.451 3.835 . 0 0 "[ . 1]" 1
107 1 11 LYS HE3 1 11 LYS HG3 2.900 . 7.600 3.196 2.440 3.740 . 0 0 "[ . 1]" 1
108 1 12 HIS H 1 12 HIS HA 2.600 . 7.100 2.754 2.242 3.007 . 0 0 "[ . 1]" 1
109 1 12 HIS H 1 12 HIS HB2 3.500 . 8.700 3.386 2.460 4.079 . 0 0 "[ . 1]" 1
110 1 12 HIS H 1 12 HIS HB3 3.600 . 9.400 3.646 2.785 4.048 . 0 0 "[ . 1]" 1
111 1 12 HIS H 1 12 HIS HD2 4.000 . 10.000 4.028 3.089 5.441 . 0 0 "[ . 1]" 1
112 1 12 HIS H 1 13 SER H 2.600 . 6.400 2.762 1.916 3.835 . 0 0 "[ . 1]" 1
113 1 12 HIS HA 1 12 HIS HB2 2.600 . 6.100 2.803 2.352 3.056 . 0 0 "[ . 1]" 1
114 1 12 HIS HA 1 12 HIS HB3 2.600 . 6.100 2.446 2.357 2.498 . 0 0 "[ . 1]" 1
115 1 12 HIS HA 1 12 HIS HD2 3.900 . 9.900 4.375 2.787 4.772 . 0 0 "[ . 1]" 1
116 1 12 HIS HA 1 13 SER H 3.000 . 7.300 3.359 3.101 3.605 . 0 0 "[ . 1]" 1
117 1 12 HIS HB2 1 12 HIS HD2 3.500 . 8.300 2.978 2.533 3.912 . 0 0 "[ . 1]" 1
118 1 12 HIS HB2 1 13 SER H 4.300 2.300 10.300 3.384 1.949 4.519 0.351 5 0 "[ . 1]" 1
119 1 12 HIS HB3 1 12 HIS HD2 3.400 . 8.800 3.395 2.577 3.904 . 0 0 "[ . 1]" 1
120 1 12 HIS HB3 1 13 SER H 4.200 2.200 10.200 3.867 2.056 4.592 0.144 9 0 "[ . 1]" 1
121 1 12 HIS HB3 1 14 CYS H 5.700 4.100 11.700 5.518 3.773 7.049 0.327 9 0 "[ . 1]" 1
122 1 13 SER H 1 13 SER HA 2.900 . 7.900 2.789 2.243 3.005 . 0 0 "[ . 1]" 1
123 1 13 SER H 1 13 SER HB3 3.100 . 6.600 3.650 2.714 4.025 . 0 0 "[ . 1]" 1
124 1 13 SER HA 1 13 SER HB3 2.800 . 8.800 2.462 2.436 2.492 . 0 0 "[ . 1]" 1
125 1 13 SER HA 1 14 CYS H 3.100 . 9.100 2.726 2.093 3.376 . 0 0 "[ . 1]" 1
126 1 13 SER HB3 1 14 CYS H 3.800 . 9.800 4.181 3.383 4.523 . 0 0 "[ . 1]" 1
127 1 14 CYS H 1 14 CYS HA 2.700 . 8.000 2.823 2.227 2.959 . 0 0 "[ . 1]" 1
128 1 14 CYS H 1 14 CYS HB2 3.200 . 8.400 3.130 2.301 3.905 . 0 0 "[ . 1]" 1
129 1 14 CYS H 1 14 CYS HB3 3.000 . 8.100 3.080 2.376 4.035 . 0 0 "[ . 1]" 1
130 1 14 CYS H 1 15 THR MG 4.800 2.800 10.400 5.163 4.263 5.643 . 0 0 "[ . 1]" 1
131 1 14 CYS HA 1 14 CYS HB2 2.500 . 7.400 2.665 2.295 3.036 . 0 0 "[ . 1]" 1
132 1 14 CYS HA 1 14 CYS HB3 3.000 . 8.200 2.561 2.353 3.057 . 0 0 "[ . 1]" 1
133 1 14 CYS HA 1 15 THR H 2.900 . 8.000 2.788 2.128 3.501 . 0 0 "[ . 1]" 1
134 1 15 THR H 1 15 THR HA 2.800 . 6.900 2.793 2.185 2.972 . 0 0 "[ . 1]" 1
135 1 15 THR H 1 15 THR HB 3.400 . 8.800 3.273 2.153 3.927 . 0 0 "[ . 1]" 1
136 1 15 THR H 1 15 THR MG 2.800 . 7.300 2.925 2.463 3.999 . 0 0 "[ . 1]" 1
137 1 15 THR HA 1 15 THR HB 2.500 . 8.500 2.600 2.423 3.037 . 0 0 "[ . 1]" 1
138 1 15 THR HA 1 15 THR MG 2.900 . 7.700 2.980 2.296 3.289 . 0 0 "[ . 1]" 1
139 1 15 THR HA 1 18 TRP HD1 5.800 3.800 11.800 5.801 5.288 6.098 . 0 0 "[ . 1]" 1
140 1 15 THR HB 1 15 THR MG 2.200 . 6.000 2.148 2.134 2.174 . 0 0 "[ . 1]" 1
141 1 15 THR MG 1 16 VAL H 3.600 . 8.600 3.232 2.219 4.178 . 0 0 "[ . 1]" 1
142 1 16 VAL H 1 16 VAL HA 2.700 . 5.700 2.691 2.225 2.930 . 0 0 "[ . 1]" 1
143 1 16 VAL H 1 16 VAL HB 3.100 3.100 9.100 3.220 2.603 3.844 0.497 7 0 "[ . 1]" 1
144 1 16 VAL H 1 16 VAL MG1 4.000 . 10.000 3.934 3.530 4.129 . 0 0 "[ . 1]" 1
145 1 16 VAL H 1 16 VAL MG2 2.700 . 8.700 2.701 1.917 3.292 . 0 0 "[ . 1]" 1
146 1 16 VAL HA 1 16 VAL MG2 2.600 . 8.200 2.589 2.408 3.056 . 0 0 "[ . 1]" 1
147 1 16 VAL HA 1 17 ASP H 2.300 . 6.800 2.387 2.244 2.614 . 0 0 "[ . 1]" 1
148 1 16 VAL HB 1 16 VAL MG1 2.200 . 6.200 2.149 2.120 2.188 . 0 0 "[ . 1]" 1
149 1 16 VAL HB 1 16 VAL MG2 2.200 . 6.300 2.149 2.108 2.182 . 0 0 "[ . 1]" 1
150 1 16 VAL HB 1 18 TRP HD1 3.200 . 7.000 3.326 2.992 3.802 . 0 0 "[ . 1]" 1
151 1 16 VAL HB 1 18 TRP HH2 5.700 3.700 11.500 5.660 5.036 6.019 . 0 0 "[ . 1]" 1
152 1 16 VAL HB 1 18 TRP HZ3 6.000 6.000 12.000 5.758 4.712 6.060 1.288 10 2 "[ - +]" 1
153 1 16 VAL MG1 1 16 VAL MG2 2.300 . 6.400 2.025 1.980 2.059 . 0 0 "[ . 1]" 1
154 1 16 VAL MG1 1 17 ASP H 2.400 2.400 8.400 2.352 1.863 4.113 0.537 4 1 "[ +. 1]" 1
155 1 16 VAL MG1 1 18 TRP HD1 4.000 . 9.600 4.257 3.595 5.226 . 0 0 "[ . 1]" 1
156 1 16 VAL MG1 1 18 TRP HH2 5.800 3.800 11.800 5.479 3.895 6.041 . 0 0 "[ . 1]" 1
157 1 16 VAL MG1 1 18 TRP HZ3 5.400 3.400 11.400 5.136 3.874 5.855 . 0 0 "[ . 1]" 1
158 1 16 VAL MG2 1 17 ASP H 4.000 4.000 10.000 4.017 3.838 4.323 0.162 9 0 "[ . 1]" 1
159 1 16 VAL MG2 1 18 TRP HD1 4.700 2.700 10.700 4.436 3.765 5.099 . 0 0 "[ . 1]" 1
160 1 16 VAL MG2 1 18 TRP HH2 5.000 3.000 11.000 4.549 3.722 5.243 . 0 0 "[ . 1]" 1
161 1 16 VAL MG2 1 18 TRP HZ3 5.600 3.600 11.600 5.049 3.615 6.010 . 0 0 "[ . 1]" 1
162 1 17 ASP H 1 17 ASP HA 2.900 2.900 8.900 2.775 2.228 2.960 0.672 2 1 "[ + . 1]" 1
163 1 17 ASP H 1 17 ASP HB2 2.700 . 6.200 2.544 2.203 3.438 . 0 0 "[ . 1]" 1
164 1 17 ASP H 1 17 ASP HB3 2.900 . 6.900 2.614 2.315 3.693 . 0 0 "[ . 1]" 1
165 1 17 ASP H 1 18 TRP H 3.800 . 8.000 3.218 2.878 3.798 . 0 0 "[ . 1]" 1
166 1 17 ASP HA 1 17 ASP HB2 2.600 2.600 8.600 2.481 2.409 2.563 0.191 1 0 "[ . 1]" 1
167 1 17 ASP HA 1 17 ASP HB3 2.800 2.800 8.800 2.968 2.449 3.052 0.351 1 0 "[ . 1]" 1
168 1 17 ASP HA 1 18 TRP HD1 4.000 4.000 10.000 4.835 4.228 6.020 . 0 0 "[ . 1]" 1
169 1 18 TRP H 1 18 TRP HA 2.900 . 6.700 2.929 2.874 3.005 . 0 0 "[ . 1]" 1
170 1 18 TRP H 1 18 TRP HB2 3.900 . 8.000 3.680 3.589 3.912 . 0 0 "[ . 1]" 1
171 1 18 TRP H 1 18 TRP HB3 3.300 . 6.900 2.745 2.562 3.114 . 0 0 "[ . 1]" 1
172 1 18 TRP H 1 18 TRP HD1 1.900 . 5.500 2.504 2.017 3.323 . 0 0 "[ . 1]" 1
173 1 18 TRP H 1 19 GLY H 2.000 . 5.300 2.651 2.279 2.841 . 0 0 "[ . 1]" 1
174 1 18 TRP HA 1 18 TRP HB2 2.400 . 7.200 2.364 2.305 2.400 . 0 0 "[ . 1]" 1
175 1 18 TRP HA 1 18 TRP HB3 2.500 . 7.500 2.431 2.383 2.525 . 0 0 "[ . 1]" 1
176 1 18 TRP HA 1 18 TRP HD1 3.800 . 8.600 3.926 3.877 4.004 . 0 0 "[ . 1]" 1
177 1 18 TRP HA 1 18 TRP HE1 6.100 6.100 12.100 6.140 6.094 6.174 0.006 3 0 "[ . 1]" 1
178 1 18 TRP HA 1 19 GLY H 3.000 . 8.000 3.234 3.039 3.356 . 0 0 "[ . 1]" 1
179 1 18 TRP HA 1 21 ALA H 3.300 . 7.200 3.765 3.502 4.254 . 0 0 "[ . 1]" 1
180 1 18 TRP HB2 1 18 TRP HD1 3.700 . 7.800 3.624 3.241 3.802 . 0 0 "[ . 1]" 1
181 1 18 TRP HB2 1 18 TRP HE1 5.200 3.200 11.200 5.125 4.970 5.189 . 0 0 "[ . 1]" 1
182 1 18 TRP HB3 1 18 TRP HD1 3.500 . 7.300 3.680 3.459 3.889 . 0 0 "[ . 1]" 1
183 1 18 TRP HB3 1 18 TRP HE1 5.100 3.100 11.100 5.165 5.088 5.274 . 0 0 "[ . 1]" 1
184 1 18 TRP HD1 1 19 GLY H 2.800 . 8.800 2.595 2.329 3.230 . 0 0 "[ . 1]" 1
185 1 18 TRP HD1 1 19 GLY HA2 4.200 2.200 10.200 3.903 3.528 4.539 . 0 0 "[ . 1]" 1
186 1 18 TRP HD1 1 19 GLY HA3 3.500 . 8.900 2.968 2.538 3.562 . 0 0 "[ . 1]" 1
187 1 18 TRP HD1 1 22 ILE HB 5.400 3.400 11.400 4.793 2.798 6.049 0.602 1 1 "[+ . 1]" 1
188 1 18 TRP HD1 1 22 ILE MD 3.900 . 8.200 3.786 2.606 4.342 . 0 0 "[ . 1]" 1
189 1 18 TRP HD1 1 22 ILE MG 6.100 6.100 12.100 4.486 3.555 5.460 2.545 4 10 [**-+******] 1
190 1 18 TRP HE1 1 19 GLY HA2 5.900 5.100 11.900 5.642 5.266 6.067 . 0 0 "[ . 1]" 1
191 1 18 TRP HE1 1 19 GLY HA3 4.900 3.300 10.900 4.350 4.083 4.605 . 0 0 "[ . 1]" 1
192 1 18 TRP HH2 1 18 TRP HZ3 2.400 . 5.500 2.488 2.473 2.508 . 0 0 "[ . 1]" 1
193 1 18 TRP HH2 1 22 ILE MD 3.900 . 9.700 4.803 3.758 5.982 . 0 0 "[ . 1]" 1
194 1 18 TRP HH2 1 22 ILE MG 6.200 4.200 12.200 5.575 4.132 6.035 0.068 7 0 "[ . 1]" 1
195 1 19 GLY H 1 19 GLY HA2 2.300 . 5.800 2.332 2.298 2.369 . 0 0 "[ . 1]" 1
196 1 19 GLY H 1 19 GLY HA3 2.800 . 7.800 2.691 2.562 2.760 . 0 0 "[ . 1]" 1
197 1 19 GLY H 1 20 THR H 2.800 . 7.600 3.250 3.020 3.691 . 0 0 "[ . 1]" 1
198 1 19 GLY HA2 1 22 ILE H 5.000 5.000 11.000 4.934 4.576 5.204 0.424 3 0 "[ . 1]" 1
199 1 19 GLY HA3 1 20 THR H 3.500 . 9.000 3.579 3.545 3.618 . 0 0 "[ . 1]" 1
200 1 20 THR H 1 20 THR HA 2.900 . 6.800 2.906 2.867 2.945 . 0 0 "[ . 1]" 1
201 1 20 THR H 1 20 THR HB 3.200 . 7.400 3.200 2.491 3.671 . 0 0 "[ . 1]" 1
202 1 20 THR H 1 20 THR MG 2.900 . 6.900 2.873 2.262 3.820 . 0 0 "[ . 1]" 1
203 1 20 THR H 1 21 ALA H 2.600 . 5.900 2.644 2.551 2.855 . 0 0 "[ . 1]" 1
204 1 20 THR HA 1 20 THR HB 2.600 . 7.400 2.682 2.491 3.065 . 0 0 "[ . 1]" 1
205 1 20 THR HA 1 20 THR MG 2.600 . 6.100 2.437 2.268 3.272 . 0 0 "[ . 1]" 1
206 1 20 THR HA 1 23 GLY H 3.300 . 6.600 3.144 3.124 3.198 . 0 0 "[ . 1]" 1
207 1 20 THR HB 1 20 THR MG 2.200 . 5.700 2.148 2.124 2.170 . 0 0 "[ . 1]" 1
208 1 20 THR MG 1 23 GLY H 5.000 3.000 11.000 4.848 4.479 5.036 . 0 0 "[ . 1]" 1
209 1 21 ALA H 1 21 ALA HA 2.800 . 6.200 2.904 2.872 2.923 . 0 0 "[ . 1]" 1
210 1 21 ALA H 1 21 ALA MB 2.400 . 5.700 2.267 2.241 2.295 . 0 0 "[ . 1]" 1
211 1 21 ALA HA 1 21 ALA MB 2.200 . 6.000 2.137 2.111 2.151 . 0 0 "[ . 1]" 1
212 1 21 ALA HA 1 24 ASN H 3.800 . 7.900 3.446 3.157 3.682 . 0 0 "[ . 1]" 1
213 1 21 ALA HA 1 24 ASN HB2 3.300 . 7.600 3.688 3.422 4.064 . 0 0 "[ . 1]" 1
214 1 21 ALA HA 1 24 ASN HB3 3.300 . 7.600 2.745 2.279 3.064 . 0 0 "[ . 1]" 1
215 1 22 ILE H 1 22 ILE HA 2.900 . 6.300 2.854 2.812 2.892 . 0 0 "[ . 1]" 1
216 1 22 ILE H 1 22 ILE HB 2.500 . 5.800 2.895 2.480 3.555 . 0 0 "[ . 1]" 1
217 1 22 ILE H 1 22 ILE MD 3.700 . 9.700 3.386 2.984 3.851 . 0 0 "[ . 1]" 1
218 1 22 ILE H 1 22 ILE HG12 3.400 . 9.200 2.307 2.106 3.133 . 0 0 "[ . 1]" 1
219 1 22 ILE H 1 22 ILE MG 3.800 . 8.800 3.334 2.137 3.861 . 0 0 "[ . 1]" 1
220 1 22 ILE H 1 23 GLY H 2.500 . 5.900 2.771 2.703 2.849 . 0 0 "[ . 1]" 1
221 1 22 ILE HA 1 22 ILE HB 3.000 . 6.600 2.834 2.353 3.050 . 0 0 "[ . 1]" 1
222 1 22 ILE HA 1 22 ILE MD 3.800 . 9.600 2.963 2.151 4.188 . 0 0 "[ . 1]" 1
223 1 22 ILE HA 1 22 ILE HG12 2.500 . 6.600 3.384 2.640 3.919 . 0 0 "[ . 1]" 1
224 1 22 ILE HA 1 22 ILE MG 2.600 . 5.900 2.375 2.284 2.514 . 0 0 "[ . 1]" 1
225 1 22 ILE HA 1 25 ILE HB 3.200 . 6.600 2.357 2.157 2.560 . 0 0 "[ . 1]" 1
226 1 22 ILE HB 1 23 GLY H 2.900 . 6.700 3.152 2.677 4.091 . 0 0 "[ . 1]" 1
227 1 22 ILE MD 1 23 GLY H 4.900 4.900 10.900 4.584 4.154 4.821 0.746 4 3 "[ +. *- 1]" 1
228 1 22 ILE MG 1 23 GLY H 3.800 . 8.300 3.764 3.436 4.174 . 0 0 "[ . 1]" 1
229 1 23 GLY H 1 23 GLY HA2 2.300 . 5.300 2.309 2.284 2.327 . 0 0 "[ . 1]" 1
230 1 23 GLY H 1 23 GLY HA3 2.900 . 6.600 2.839 2.806 2.868 . 0 0 "[ . 1]" 1
231 1 23 GLY HA2 1 24 ASN H 2.900 . 6.200 2.716 2.642 2.778 . 0 0 "[ . 1]" 1
232 1 23 GLY HA3 1 24 ASN H 3.500 3.500 9.500 3.592 3.558 3.619 . 0 0 "[ . 1]" 1
233 1 24 ASN H 1 24 ASN HA 2.900 . 7.000 2.845 2.812 2.874 . 0 0 "[ . 1]" 1
234 1 24 ASN H 1 24 ASN HB2 2.600 2.600 8.600 2.520 2.401 2.682 0.199 1 0 "[ . 1]" 1
235 1 24 ASN H 1 24 ASN HB3 2.500 . 5.200 2.462 2.256 2.554 . 0 0 "[ . 1]" 1
236 1 24 ASN HA 1 24 ASN HB2 2.500 2.500 8.500 2.457 2.378 2.499 0.122 3 0 "[ . 1]" 1
237 1 24 ASN HA 1 24 ASN HB3 3.000 . 8.400 3.043 3.023 3.065 . 0 0 "[ . 1]" 1
238 1 25 ILE H 1 25 ILE HA 2.800 . 5.900 2.844 2.819 2.865 . 0 0 "[ . 1]" 1
239 1 25 ILE H 1 25 ILE HB 2.600 . 6.000 2.353 2.158 2.481 . 0 0 "[ . 1]" 1
240 1 25 ILE H 1 25 ILE MD 3.200 . 7.800 3.362 3.287 3.508 . 0 0 "[ . 1]" 1
241 1 25 ILE H 1 25 ILE QG 3.500 . 4.400 2.447 2.305 2.743 . 0 0 "[ . 1]" 1
242 1 25 ILE H 1 25 ILE MG 3.800 . 9.800 3.761 3.645 3.832 . 0 0 "[ . 1]" 1
243 1 25 ILE H 1 26 GLY H 2.700 . 6.100 2.906 2.792 3.051 . 0 0 "[ . 1]" 1
244 1 25 ILE HA 1 28 ASN H 3.500 . 7.000 3.763 3.413 4.251 . 0 0 "[ . 1]" 1
245 1 25 ILE HB 1 42 ASN HD22 5.200 3.500 11.200 5.466 3.424 6.038 0.076 4 0 "[ . 1]" 1
246 1 25 ILE QG 1 41 TRP HD1 5.800 5.800 11.800 4.172 3.435 4.569 2.365 3 10 [**+****-**] 1
247 1 25 ILE QG 1 41 TRP HE1 4.600 3.900 10.600 3.490 2.668 4.466 1.232 2 4 "[ + *- *]" 1
248 1 25 ILE QG 1 41 TRP HZ3 5.500 3.500 11.500 4.454 3.736 5.075 . 0 0 "[ . 1]" 1
249 1 25 ILE MG 1 41 TRP HZ3 3.100 . 9.100 4.255 2.890 5.889 . 0 0 "[ . 1]" 1
250 1 28 ASN H 1 28 ASN HA 2.900 . 7.800 2.909 2.868 2.944 . 0 0 "[ . 1]" 1
251 1 28 ASN H 1 28 ASN QB 2.400 . 6.500 2.250 2.180 2.340 . 0 0 "[ . 1]" 1
252 1 28 ASN H 1 29 ALA H 2.500 . 7.100 2.691 2.569 2.813 . 0 0 "[ . 1]" 1
253 1 28 ASN HA 1 29 ALA H 3.500 . 9.500 3.559 3.533 3.599 . 0 0 "[ . 1]" 1
254 1 28 ASN HA 1 31 ALA H 2.900 2.900 8.900 2.866 2.830 2.913 0.070 1 0 "[ . 1]" 1
255 1 28 ASN QB 1 29 ALA H 2.900 . 8.900 2.923 2.675 3.118 . 0 0 "[ . 1]" 1
256 1 28 ASN QB 1 41 TRP HZ3 6.100 4.100 12.100 3.500 2.074 5.855 2.026 4 5 "[ * +.* *-1]" 1
257 1 29 ALA H 1 29 ALA HA 2.800 . 7.100 2.868 2.836 2.905 . 0 0 "[ . 1]" 1
258 1 29 ALA H 1 29 ALA MB 2.400 . 6.200 2.239 2.183 2.275 . 0 0 "[ . 1]" 1
259 1 29 ALA H 1 30 ALA H 2.700 . 6.800 2.800 2.748 2.853 . 0 0 "[ . 1]" 1
260 1 29 ALA HA 1 33 TRP HD1 5.500 5.500 11.500 5.815 5.172 6.054 0.328 2 0 "[ . 1]" 1
261 1 29 ALA HA 1 33 TRP HE3 3.400 . 7.400 3.105 1.996 4.946 . 0 0 "[ . 1]" 1
262 1 29 ALA MB 1 30 ALA H 2.800 . 7.100 2.509 2.447 2.615 . 0 0 "[ . 1]" 1
263 1 29 ALA MB 1 41 TRP HZ3 4.400 2.400 9.800 4.831 3.320 6.027 . 0 0 "[ . 1]" 1
264 1 30 ALA H 1 30 ALA HA 2.900 . 6.500 2.867 2.843 2.895 . 0 0 "[ . 1]" 1
265 1 30 ALA H 1 30 ALA MB 2.300 . 5.600 2.216 2.185 2.256 . 0 0 "[ . 1]" 1
266 1 30 ALA H 1 31 ALA H 2.400 . 5.500 2.735 2.705 2.750 . 0 0 "[ . 1]" 1
267 1 30 ALA HA 1 30 ALA MB 2.200 . 4.500 2.145 2.128 2.159 . 0 0 "[ . 1]" 1
268 1 30 ALA HA 1 33 TRP H 4.500 4.500 10.500 4.563 4.188 5.035 0.312 5 0 "[ . 1]" 1
269 1 30 ALA MB 1 31 ALA H 3.000 . 6.000 2.818 2.595 3.005 . 0 0 "[ . 1]" 1
270 1 31 ALA H 1 31 ALA HA 2.800 . 6.000 2.895 2.861 2.936 . 0 0 "[ . 1]" 1
271 1 31 ALA H 1 31 ALA MB 2.300 . 5.300 2.244 2.188 2.281 . 0 0 "[ . 1]" 1
272 1 31 ALA HA 1 31 ALA MB 2.200 . 5.100 2.136 2.127 2.148 . 0 0 "[ . 1]" 1
273 1 31 ALA MB 1 33 TRP HE3 5.000 3.000 11.000 5.168 3.161 6.041 . 0 0 "[ . 1]" 1
274 1 33 TRP H 1 33 TRP HA 2.600 . 5.900 2.825 2.224 3.008 . 0 0 "[ . 1]" 1
275 1 33 TRP H 1 33 TRP HB2 2.800 . 6.100 2.612 2.229 3.159 . 0 0 "[ . 1]" 1
276 1 33 TRP H 1 33 TRP HB3 3.700 . 8.000 3.666 2.967 4.029 . 0 0 "[ . 1]" 1
277 1 33 TRP H 1 33 TRP HD1 5.500 5.500 11.500 5.259 4.795 5.743 0.705 4 2 "[ +. -1]" 1
278 1 33 TRP HA 1 33 TRP HB2 2.900 . 7.200 2.935 2.672 3.050 . 0 0 "[ . 1]" 1
279 1 33 TRP HA 1 33 TRP HB3 2.700 . 6.300 2.655 2.481 2.988 . 0 0 "[ . 1]" 1
280 1 33 TRP HA 1 33 TRP HD1 3.700 3.700 9.700 3.238 2.436 3.872 1.264 4 5 "[ -*+* *1]" 1
281 1 33 TRP HA 1 33 TRP HE1 5.100 3.100 11.100 4.944 4.647 5.341 . 0 0 "[ . 1]" 1
282 1 33 TRP HA 1 33 TRP HE3 3.600 . 7.900 4.171 2.939 4.959 . 0 0 "[ . 1]" 1
283 1 33 TRP HA 1 36 GLY H 4.600 2.600 10.400 4.268 2.982 6.048 . 0 0 "[ . 1]" 1
284 1 33 TRP HB2 1 33 TRP HD1 3.700 3.700 9.700 3.752 3.600 3.901 0.100 6 0 "[ . 1]" 1
285 1 33 TRP HB2 1 33 TRP HE1 5.200 3.300 11.200 5.250 5.174 5.349 . 0 0 "[ . 1]" 1
286 1 33 TRP HB2 1 33 TRP HE3 2.800 . 6.200 2.744 2.450 3.106 . 0 0 "[ . 1]" 1
287 1 33 TRP HB2 1 36 GLY H 4.800 3.000 10.800 5.039 2.790 5.794 0.210 6 0 "[ . 1]" 1
288 1 33 TRP HB3 1 33 TRP HD1 2.600 . 7.400 2.654 2.447 3.024 . 0 0 "[ . 1]" 1
289 1 33 TRP HB3 1 33 TRP HE3 4.200 2.200 9.400 4.157 3.830 4.382 . 0 0 "[ . 1]" 1
290 1 34 ALA H 1 34 ALA HA 2.600 . 6.000 2.649 2.202 2.907 . 0 0 "[ . 1]" 1
291 1 35 THR H 1 35 THR HA 2.800 . 5.900 2.717 2.208 3.014 . 0 0 "[ . 1]" 1
292 1 35 THR H 1 35 THR MG 2.800 . 5.600 2.439 2.208 2.763 . 0 0 "[ . 1]" 1
293 1 35 THR MG 1 36 GLY H 3.900 . 8.400 3.928 2.734 4.408 . 0 0 "[ . 1]" 1
294 1 36 GLY H 1 36 GLY HA2 2.700 . 7.500 2.754 2.345 3.012 . 0 0 "[ . 1]" 1
295 1 36 GLY H 1 36 GLY HA3 2.600 . 6.000 2.641 2.274 2.977 . 0 0 "[ . 1]" 1
296 1 36 GLY HA2 1 37 GLY H 2.800 . 7.500 2.972 2.191 3.557 . 0 0 "[ . 1]" 1
297 1 38 ASN H 1 38 ASN HB2 3.300 . 9.300 2.858 2.360 3.549 . 0 0 "[ . 1]" 1
298 1 39 ALA H 1 39 ALA HA 2.800 . 6.300 2.605 2.215 2.990 . 0 0 "[ . 1]" 1
299 1 39 ALA H 1 39 ALA MB 2.600 . 6.200 2.469 2.159 2.912 . 0 0 "[ . 1]" 1
300 1 39 ALA H 1 40 GLY H 3.100 . 7.900 3.881 2.184 4.665 . 0 0 "[ . 1]" 1
301 1 39 ALA HA 1 40 GLY H 3.100 . 7.300 2.863 2.092 3.591 . 0 0 "[ . 1]" 1
302 1 39 ALA MB 1 40 GLY H 3.000 . 7.600 2.688 2.132 3.656 . 0 0 "[ . 1]" 1
303 1 40 GLY H 1 40 GLY QA 2.400 . 5.200 2.331 2.237 2.529 . 0 0 "[ . 1]" 1
304 1 40 GLY QA 1 41 TRP H 2.400 . 5.500 2.447 2.104 3.301 . 0 0 "[ . 1]" 1
305 1 40 GLY QA 1 41 TRP HD1 6.200 6.200 12.200 5.286 3.896 6.049 2.304 10 5 "[- *** +]" 1
306 1 40 GLY QA 1 41 TRP HE3 5.900 3.900 11.900 5.309 4.107 6.046 . 0 0 "[ . 1]" 1
307 1 41 TRP H 1 41 TRP HA 2.700 . 7.800 2.903 2.781 2.998 . 0 0 "[ . 1]" 1
308 1 41 TRP H 1 41 TRP HB2 3.300 . 9.300 3.309 2.162 4.051 . 0 0 "[ . 1]" 1
309 1 41 TRP H 1 41 TRP HB3 3.100 . 7.800 2.902 2.448 3.579 . 0 0 "[ . 1]" 1
310 1 41 TRP H 1 41 TRP HD1 4.900 4.900 10.900 3.973 2.150 4.907 2.750 10 6 "[* * *-* +]" 1
311 1 41 TRP HA 1 41 TRP HB2 2.400 . 6.000 2.503 2.288 3.004 . 0 0 "[ . 1]" 1
312 1 41 TRP HA 1 41 TRP HB3 3.000 . 7.300 2.550 2.246 3.040 . 0 0 "[ . 1]" 1
313 1 41 TRP HA 1 41 TRP HD1 4.100 4.100 10.100 3.564 2.078 4.213 2.022 4 3 "[ - +. *1]" 1
314 1 41 TRP HA 1 41 TRP HE1 5.500 3.600 11.500 5.731 4.586 6.204 . 0 0 "[ . 1]" 1
315 1 41 TRP HA 1 41 TRP HE3 3.500 . 7.300 4.845 4.438 5.213 . 0 0 "[ . 1]" 1
316 1 41 TRP HA 1 42 ASN H 2.200 . 5.100 3.035 2.160 3.631 . 0 0 "[ . 1]" 1
317 1 41 TRP HB2 1 41 TRP HD1 3.800 . 9.800 3.178 2.500 3.779 . 0 0 "[ . 1]" 1
318 1 41 TRP HB2 1 41 TRP HE1 5.200 3.300 11.200 4.971 4.703 5.282 . 0 0 "[ . 1]" 1
319 1 41 TRP HB2 1 41 TRP HE3 2.500 . 5.600 3.513 2.589 4.263 . 0 0 "[ . 1]" 1
320 1 41 TRP HB2 1 42 ASN H 4.200 2.200 10.000 3.133 1.978 4.424 0.222 5 0 "[ . 1]" 1
321 1 41 TRP HB3 1 41 TRP HD1 2.800 . 8.200 3.732 3.358 3.880 . 0 0 "[ . 1]" 1
322 1 41 TRP HB3 1 41 TRP HE1 4.800 2.900 10.800 5.205 5.013 5.284 . 0 0 "[ . 1]" 1
323 1 41 TRP HB3 1 41 TRP HE3 4.000 . 9.400 2.739 2.460 3.334 . 0 0 "[ . 1]" 1
324 1 41 TRP HB3 1 42 ASN H 4.200 2.200 10.000 3.643 2.284 4.319 . 0 0 "[ . 1]" 1
325 1 41 TRP HD1 1 42 ASN QB 4.900 4.900 10.900 4.246 3.632 4.978 1.268 3 6 "[**+ - * *]" 1
326 1 41 TRP HD1 1 43 LYS HA 3.800 3.800 9.800 4.564 2.991 5.589 0.809 4 1 "[ +. 1]" 1
327 1 41 TRP HD1 1 43 LYS HG2 2.900 2.900 8.900 4.296 2.410 5.513 0.490 6 0 "[ . 1]" 1
328 1 41 TRP HD1 1 43 LYS HG3 4.100 4.100 10.100 5.218 3.301 6.071 0.799 3 1 "[ + . 1]" 1
329 1 41 TRP HE1 1 42 ASN QB 5.400 3.800 11.400 5.690 4.690 6.042 . 0 0 "[ . 1]" 1
330 1 41 TRP HE1 1 43 LYS HA 4.100 2.200 10.100 5.319 4.233 6.057 . 0 0 "[ . 1]" 1
331 1 42 ASN H 1 42 ASN HA 2.800 . 5.800 2.775 2.232 2.954 . 0 0 "[ . 1]" 1
332 1 42 ASN H 1 42 ASN QB 2.700 . 6.500 2.717 2.263 3.438 . 0 0 "[ . 1]" 1
333 1 42 ASN HA 1 42 ASN QB 2.200 . 5.500 2.259 2.152 2.433 . 0 0 "[ . 1]" 1
334 1 42 ASN HA 1 43 LYS H 2.200 . 5.000 2.312 2.085 2.673 . 0 0 "[ . 1]" 1
335 1 42 ASN QB 1 42 ASN HD21 2.800 . 7.100 2.400 2.194 2.729 . 0 0 "[ . 1]" 1
336 1 42 ASN QB 1 42 ASN HD22 3.500 . 9.100 3.373 3.299 3.476 . 0 0 "[ . 1]" 1
337 1 42 ASN QB 1 43 LYS H 3.400 . 8.600 3.194 2.315 4.037 . 0 0 "[ . 1]" 1
338 1 42 ASN HD21 1 43 LYS HG2 5.200 3.200 10.600 5.554 4.305 6.024 . 0 0 "[ . 1]" 1
339 1 43 LYS H 1 43 LYS HA 2.900 . 6.200 2.917 2.735 2.991 . 0 0 "[ . 1]" 1
340 1 43 LYS H 1 43 LYS HB2 3.000 . 7.100 3.220 2.437 3.907 . 0 0 "[ . 1]" 1
341 1 43 LYS H 1 43 LYS HB3 3.000 . 7.100 3.536 2.693 3.851 . 0 0 "[ . 1]" 1
342 1 43 LYS H 1 43 LYS HG2 2.900 . 6.500 2.863 1.885 3.503 . 0 0 "[ . 1]" 1
343 1 43 LYS H 1 43 LYS HG3 2.800 . 6.100 2.724 2.219 3.112 . 0 0 "[ . 1]" 1
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