NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
543406 |
2lu6   |
18510 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lu6
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 141
_Distance_constraint_stats_list.Viol_count 843
_Distance_constraint_stats_list.Viol_total 2446.048
_Distance_constraint_stats_list.Viol_max 1.592
_Distance_constraint_stats_list.Viol_rms 0.1216
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0481
_Distance_constraint_stats_list.Viol_average_violations_only 0.1527
_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 CYS 4.037 0.356 10 0 "[ . 1 . ]"
1 2 ASN 15.361 0.530 8 1 "[ . + 1 . ]"
1 3 CYS 13.376 0.434 2 0 "[ . 1 . ]"
1 4 SER 6.470 0.410 6 0 "[ . 1 . ]"
1 5 ARG 23.817 0.811 16 4 "[ . * 1- .+* ]"
1 6 TRP 14.921 0.811 16 2 "[ . 1- .+ ]"
1 7 ALA 4.807 0.233 2 0 "[ . 1 . ]"
1 8 ARG 15.359 0.972 10 2 "[ . + - . ]"
1 9 ASP 13.964 0.972 10 2 "[ . + - . ]"
1 10 HIS 9.509 0.459 4 0 "[ . 1 . ]"
1 11 SER 5.556 0.423 1 0 "[ . 1 . ]"
1 12 ARG 36.145 1.592 12 19 [***********+*******]
1 13 CYS 2.448 0.273 12 0 "[ . 1 . ]"
1 14 CYS 4.485 0.434 2 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 CYS HA 1 1 CYS QB 2.700 2.100 3.300 2.438 2.368 2.566 . 0 0 "[ . 1 . ]" 1
2 1 1 CYS HA 1 3 CYS HB3 5.000 4.000 6.000 6.208 6.044 6.356 0.356 10 0 "[ . 1 . ]" 1
3 1 1 CYS QB 1 13 CYS HB2 1.600 . 1.900 1.883 1.846 1.937 0.037 9 0 "[ . 1 . ]" 1
4 1 2 ASN H 1 2 ASN HB2 4.200 3.400 5.000 3.320 3.006 3.839 0.394 16 0 "[ . 1 . ]" 1
5 1 2 ASN H 1 2 ASN HB3 4.700 3.700 5.700 3.694 3.334 3.905 0.366 8 0 "[ . 1 . ]" 1
6 1 2 ASN HA 1 2 ASN HB2 3.000 2.400 3.600 2.866 2.429 3.051 . 0 0 "[ . 1 . ]" 1
7 1 2 ASN HA 1 2 ASN HB3 2.900 2.300 3.500 2.246 2.187 2.298 0.113 13 0 "[ . 1 . ]" 1
8 1 2 ASN HA 1 2 ASN HD21 4.100 3.300 4.900 4.147 3.691 4.649 . 0 0 "[ . 1 . ]" 1
9 1 2 ASN HA 1 2 ASN HD22 4.200 3.400 5.000 4.822 4.380 5.147 0.147 1 0 "[ . 1 . ]" 1
10 1 2 ASN HA 1 3 CYS H 3.300 2.500 4.100 2.570 2.308 3.230 0.192 10 0 "[ . 1 . ]" 1
11 1 2 ASN HB2 1 2 ASN HD21 3.500 2.800 4.200 2.595 2.270 2.713 0.530 8 1 "[ . + 1 . ]" 1
12 1 2 ASN HB2 1 2 ASN HD22 2.800 2.200 3.400 3.560 3.469 3.633 0.233 15 0 "[ . 1 . ]" 1
13 1 2 ASN HB3 1 2 ASN HD21 3.800 2.900 4.700 3.590 2.808 3.715 0.092 18 0 "[ . 1 . ]" 1
14 1 2 ASN HB3 1 2 ASN HD22 3.300 2.600 4.000 4.029 3.757 4.109 0.109 11 0 "[ . 1 . ]" 1
15 1 3 CYS H 1 3 CYS HA 3.700 2.800 4.600 2.897 2.814 2.924 . 0 0 "[ . 1 . ]" 1
16 1 3 CYS H 1 3 CYS HB2 3.100 2.400 3.800 2.798 2.653 2.922 . 0 0 "[ . 1 . ]" 1
17 1 3 CYS H 1 3 CYS HB3 3.300 2.600 4.000 2.472 2.398 2.553 0.202 3 0 "[ . 1 . ]" 1
18 1 3 CYS H 1 4 SER H 3.700 2.900 4.500 3.533 2.769 4.056 0.131 18 0 "[ . 1 . ]" 1
19 1 3 CYS HA 1 3 CYS HB2 3.200 2.500 3.900 2.455 2.394 2.502 0.106 11 0 "[ . 1 . ]" 1
20 1 3 CYS HA 1 3 CYS HB3 3.300 2.600 4.000 3.043 3.017 3.063 . 0 0 "[ . 1 . ]" 1
21 1 3 CYS HA 1 4 SER H 3.400 2.600 4.200 2.618 2.421 3.594 0.179 9 0 "[ . 1 . ]" 1
22 1 3 CYS HB2 1 14 CYS HA 3.400 2.700 4.100 2.839 2.564 3.603 0.136 8 0 "[ . 1 . ]" 1
23 1 3 CYS HB2 1 14 CYS HB3 3.200 2.600 3.800 3.973 3.853 4.234 0.434 2 0 "[ . 1 . ]" 1
24 1 3 CYS HB3 1 14 CYS HA 3.300 2.600 4.000 3.547 2.582 4.068 0.068 2 0 "[ . 1 . ]" 1
25 1 4 SER H 1 4 SER HA 3.400 2.700 4.100 2.873 2.789 2.920 . 0 0 "[ . 1 . ]" 1
26 1 4 SER H 1 4 SER HB2 3.300 2.600 4.000 2.801 2.522 3.595 0.078 2 0 "[ . 1 . ]" 1
27 1 4 SER H 1 4 SER HB3 3.200 2.600 3.800 3.228 2.470 3.690 0.130 18 0 "[ . 1 . ]" 1
28 1 4 SER H 1 5 ARG H 3.900 3.100 4.700 4.536 4.324 4.674 . 0 0 "[ . 1 . ]" 1
29 1 4 SER HA 1 4 SER HB2 2.500 . 3.000 2.842 2.477 3.076 0.076 19 0 "[ . 1 . ]" 1
30 1 4 SER HA 1 4 SER HB3 2.600 2.100 3.100 2.545 2.329 3.064 . 0 0 "[ . 1 . ]" 1
31 1 4 SER HA 1 5 ARG H 2.700 2.100 3.300 2.466 2.103 2.814 . 0 0 "[ . 1 . ]" 1
32 1 4 SER HB2 1 5 ARG H 3.300 2.600 4.000 3.497 2.781 4.341 0.341 7 0 "[ . 1 . ]" 1
33 1 4 SER HB2 1 6 TRP H 3.900 3.100 4.700 3.842 3.009 4.786 0.091 13 0 "[ . 1 . ]" 1
34 1 4 SER HB3 1 5 ARG H 3.600 2.900 4.300 3.053 2.490 3.997 0.410 6 0 "[ . 1 . ]" 1
35 1 4 SER HB3 1 6 TRP H 3.900 3.100 4.700 3.692 3.032 4.766 0.068 15 0 "[ . 1 . ]" 1
36 1 5 ARG H 1 5 ARG HA 3.100 2.500 3.700 2.794 2.708 2.916 . 0 0 "[ . 1 . ]" 1
37 1 5 ARG H 1 5 ARG HB2 3.100 2.400 3.800 2.517 2.372 3.580 0.028 8 0 "[ . 1 . ]" 1
38 1 5 ARG H 1 5 ARG HB3 3.200 2.500 3.900 2.855 2.354 3.660 0.146 16 0 "[ . 1 . ]" 1
39 1 5 ARG H 1 5 ARG HD3 4.400 3.500 5.300 4.916 4.062 6.023 0.723 17 2 "[ . - 1 . + ]" 1
40 1 5 ARG H 1 5 ARG HG2 3.600 2.800 4.400 4.163 2.878 4.456 0.056 17 0 "[ . 1 . ]" 1
41 1 5 ARG H 1 5 ARG HG3 3.700 2.900 4.500 3.800 2.681 4.493 0.219 13 0 "[ . 1 . ]" 1
42 1 5 ARG H 1 6 TRP H 3.400 2.700 4.100 2.798 2.607 3.111 0.093 11 0 "[ . 1 . ]" 1
43 1 5 ARG HA 1 5 ARG HB2 3.000 2.400 3.600 2.642 2.204 3.061 0.196 16 0 "[ . 1 . ]" 1
44 1 5 ARG HA 1 5 ARG HB3 2.800 2.200 3.400 2.853 2.515 3.076 . 0 0 "[ . 1 . ]" 1
45 1 5 ARG HA 1 5 ARG QD 3.800 3.000 4.600 4.041 2.565 4.294 0.435 9 0 "[ . 1 . ]" 1
46 1 5 ARG HA 1 5 ARG HG2 3.400 2.700 4.100 3.046 2.510 3.871 0.190 2 0 "[ . 1 . ]" 1
47 1 5 ARG HA 1 5 ARG HG3 3.400 2.700 4.100 2.783 2.599 3.697 0.101 18 0 "[ . 1 . ]" 1
48 1 5 ARG HA 1 6 TRP H 3.000 2.400 3.600 3.576 3.296 3.654 0.054 3 0 "[ . 1 . ]" 1
49 1 5 ARG HB2 1 5 ARG QD 3.400 2.700 4.100 2.559 2.375 3.161 0.325 8 0 "[ . 1 . ]" 1
50 1 5 ARG HB2 1 5 ARG HG2 3.100 2.400 3.800 3.042 2.399 3.106 0.001 9 0 "[ . 1 . ]" 1
51 1 5 ARG HB2 1 5 ARG HG3 3.100 2.400 3.800 2.584 2.409 3.066 . 0 0 "[ . 1 . ]" 1
52 1 5 ARG HB2 1 6 TRP H 3.700 2.900 4.500 3.653 2.651 4.156 0.249 13 0 "[ . 1 . ]" 1
53 1 5 ARG HB3 1 5 ARG QD 3.400 2.700 4.100 2.547 2.332 3.460 0.368 16 0 "[ . 1 . ]" 1
54 1 5 ARG HB3 1 5 ARG HG2 3.000 2.400 3.600 2.466 2.339 2.615 0.061 8 0 "[ . 1 . ]" 1
55 1 5 ARG HB3 1 5 ARG HG3 3.100 2.400 3.800 3.046 2.505 3.092 . 0 0 "[ . 1 . ]" 1
56 1 5 ARG HB3 1 6 TRP H 3.400 2.700 4.100 3.178 2.767 4.083 . 0 0 "[ . 1 . ]" 1
57 1 5 ARG QD 1 5 ARG HG2 3.000 2.400 3.600 2.402 2.185 2.512 0.215 17 0 "[ . 1 . ]" 1
58 1 5 ARG QD 1 5 ARG HG3 3.100 2.500 3.500 2.376 2.323 2.437 0.177 15 0 "[ . 1 . ]" 1
59 1 5 ARG HG2 1 6 TRP H 4.100 3.300 4.900 4.321 2.489 5.439 0.811 16 2 "[ . 1- .+ ]" 1
60 1 6 TRP H 1 6 TRP HA 3.300 2.600 4.000 2.842 2.643 2.904 . 0 0 "[ . 1 . ]" 1
61 1 6 TRP H 1 6 TRP HB2 3.000 2.400 3.600 2.272 2.218 2.353 0.182 15 0 "[ . 1 . ]" 1
62 1 6 TRP H 1 6 TRP HB3 3.200 2.500 3.900 3.455 3.306 3.560 . 0 0 "[ . 1 . ]" 1
63 1 6 TRP H 1 6 TRP HE3 3.900 3.100 4.700 4.870 4.812 4.905 0.205 15 0 "[ . 1 . ]" 1
64 1 6 TRP H 1 7 ALA H 3.100 2.500 3.700 3.389 2.775 3.738 0.038 16 0 "[ . 1 . ]" 1
65 1 6 TRP HA 1 6 TRP HB2 2.700 2.200 3.200 2.992 2.909 3.060 . 0 0 "[ . 1 . ]" 1
66 1 6 TRP HA 1 6 TRP HB3 3.400 2.600 4.200 2.725 2.589 2.799 0.011 4 0 "[ . 1 . ]" 1
67 1 6 TRP HA 1 6 TRP HE3 3.200 2.400 4.000 2.500 2.352 2.769 0.048 4 0 "[ . 1 . ]" 1
68 1 6 TRP HA 1 6 TRP HZ3 3.800 3.000 4.600 4.505 4.297 4.660 0.060 5 0 "[ . 1 . ]" 1
69 1 6 TRP HA 1 7 ALA H 3.600 2.800 4.400 2.983 2.615 3.718 0.185 15 0 "[ . 1 . ]" 1
70 1 6 TRP HB2 1 6 TRP HE3 3.300 2.600 4.000 3.960 3.901 4.003 0.003 3 0 "[ . 1 . ]" 1
71 1 6 TRP HB2 1 7 ALA H 4.000 3.100 4.900 4.225 2.890 4.837 0.210 4 0 "[ . 1 . ]" 1
72 1 6 TRP HB3 1 6 TRP HE3 3.000 2.300 3.700 2.495 2.344 2.607 . 0 0 "[ . 1 . ]" 1
73 1 6 TRP HB3 1 7 ALA H 3.800 3.000 4.600 4.127 2.989 4.502 0.011 3 0 "[ . 1 . ]" 1
74 1 6 TRP HE3 1 7 ALA HA 3.600 2.800 4.400 4.470 4.277 4.633 0.233 2 0 "[ . 1 . ]" 1
75 1 7 ALA H 1 7 ALA HA 3.200 2.600 3.800 2.874 2.826 2.916 . 0 0 "[ . 1 . ]" 1
76 1 7 ALA H 1 7 ALA MB 2.700 2.200 3.200 2.252 2.181 2.306 0.019 17 0 "[ . 1 . ]" 1
77 1 7 ALA H 1 8 ARG H 3.400 2.700 4.100 4.049 3.376 4.297 0.197 12 0 "[ . 1 . ]" 1
78 1 7 ALA H 1 9 ASP H 5.500 4.400 6.600 6.000 5.478 6.724 0.124 7 0 "[ . 1 . ]" 1
79 1 7 ALA HA 1 7 ALA MB 2.000 . 2.400 2.113 2.099 2.141 . 0 0 "[ . 1 . ]" 1
80 1 7 ALA HA 1 8 ARG H 2.700 2.100 3.300 2.390 2.136 3.402 0.102 7 0 "[ . 1 . ]" 1
81 1 8 ARG H 1 8 ARG HA 2.900 2.300 3.500 2.856 2.728 2.914 . 0 0 "[ . 1 . ]" 1
82 1 8 ARG H 1 8 ARG HB2 3.200 2.500 3.900 3.267 2.427 3.682 0.073 2 0 "[ . 1 . ]" 1
83 1 8 ARG H 1 8 ARG HB3 2.600 2.100 3.100 2.524 1.944 3.492 0.392 2 0 "[ . 1 . ]" 1
84 1 8 ARG H 1 8 ARG QD 3.700 2.900 4.500 3.967 3.673 4.180 . 0 0 "[ . 1 . ]" 1
85 1 8 ARG H 1 8 ARG QG 2.900 2.300 3.500 2.615 1.958 3.622 0.342 3 0 "[ . 1 . ]" 1
86 1 8 ARG HA 1 8 ARG HB2 2.900 2.300 3.500 2.424 2.237 3.109 0.063 8 0 "[ . 1 . ]" 1
87 1 8 ARG HA 1 8 ARG HB3 2.500 . 3.000 2.548 2.215 3.053 0.053 14 0 "[ . 1 . ]" 1
88 1 8 ARG HA 1 8 ARG QD 3.400 2.700 4.100 4.102 3.976 4.232 0.132 8 0 "[ . 1 . ]" 1
89 1 8 ARG HA 1 8 ARG QG 3.600 2.900 4.300 3.154 2.548 3.463 0.352 3 0 "[ . 1 . ]" 1
90 1 8 ARG HA 1 9 ASP H 2.800 2.200 3.400 3.195 2.102 3.530 0.130 18 0 "[ . 1 . ]" 1
91 1 8 ARG HB2 1 8 ARG QD 2.100 . 2.500 2.341 2.086 2.644 0.144 3 0 "[ . 1 . ]" 1
92 1 8 ARG HB2 1 8 ARG QG 2.800 2.200 3.400 2.459 2.332 2.578 . 0 0 "[ . 1 . ]" 1
93 1 8 ARG HB2 1 9 ASP H 3.600 2.800 4.400 3.850 2.618 4.252 0.182 4 0 "[ . 1 . ]" 1
94 1 8 ARG HB3 1 8 ARG QD 2.400 . 2.900 2.305 2.068 2.508 . 0 0 "[ . 1 . ]" 1
95 1 8 ARG HB3 1 8 ARG QG 3.000 2.400 3.600 2.344 2.254 2.507 0.146 10 0 "[ . 1 . ]" 1
96 1 8 ARG HB3 1 9 ASP H 3.000 2.400 3.600 3.415 2.386 3.891 0.291 4 0 "[ . 1 . ]" 1
97 1 8 ARG QG 1 9 ASP H 3.400 2.700 4.100 2.785 1.728 4.109 0.972 10 2 "[ . + - . ]" 1
98 1 9 ASP H 1 9 ASP HA 3.100 2.400 3.800 2.829 2.684 2.915 . 0 0 "[ . 1 . ]" 1
99 1 9 ASP H 1 9 ASP QB 2.600 2.100 3.100 2.391 2.111 2.588 . 0 0 "[ . 1 . ]" 1
100 1 9 ASP HA 1 9 ASP QB 2.300 . 2.800 2.386 2.135 2.479 . 0 0 "[ . 1 . ]" 1
101 1 9 ASP HA 1 10 HIS H 3.100 2.400 3.800 2.602 2.259 3.542 0.141 12 0 "[ . 1 . ]" 1
102 1 9 ASP QB 1 10 HIS H 3.300 2.600 4.000 2.650 2.141 3.640 0.459 4 0 "[ . 1 . ]" 1
103 1 9 ASP QB 1 11 SER H 3.800 3.000 4.600 3.192 2.577 4.314 0.423 1 0 "[ . 1 . ]" 1
104 1 10 HIS H 1 10 HIS HB2 3.700 2.900 4.500 3.063 2.731 3.754 0.169 19 0 "[ . 1 . ]" 1
105 1 10 HIS H 1 10 HIS HB3 3.700 3.000 4.400 3.409 2.826 3.713 0.174 15 0 "[ . 1 . ]" 1
106 1 10 HIS H 1 10 HIS HD1 4.300 3.400 5.200 4.192 3.384 4.994 0.016 18 0 "[ . 1 . ]" 1
107 1 10 HIS H 1 10 HIS HE1 4.800 3.800 5.800 5.340 4.640 5.826 0.026 5 0 "[ . 1 . ]" 1
108 1 10 HIS HB2 1 10 HIS HE1 4.300 3.400 5.200 4.983 4.748 5.340 0.140 3 0 "[ . 1 . ]" 1
109 1 10 HIS HB2 1 11 SER H 3.800 3.000 4.600 3.713 3.024 4.403 . 0 0 "[ . 1 . ]" 1
110 1 10 HIS HB3 1 10 HIS HD1 3.900 3.100 4.700 3.059 2.921 3.691 0.179 9 0 "[ . 1 . ]" 1
111 1 10 HIS HB3 1 11 SER H 3.600 2.900 4.300 4.227 3.710 4.521 0.221 12 0 "[ . 1 . ]" 1
112 1 11 SER H 1 11 SER HA 3.200 2.500 3.900 2.798 2.516 2.888 . 0 0 "[ . 1 . ]" 1
113 1 11 SER H 1 11 SER HB2 2.900 2.300 3.500 3.031 2.402 3.638 0.138 11 0 "[ . 1 . ]" 1
114 1 11 SER H 1 11 SER HB3 3.000 2.400 3.600 3.055 2.529 3.600 0.000 3 0 "[ . 1 . ]" 1
115 1 11 SER HA 1 11 SER HB2 2.500 . 3.000 2.742 2.419 3.072 0.072 1 0 "[ . 1 . ]" 1
116 1 11 SER HA 1 11 SER HB3 2.600 2.100 3.100 2.481 2.296 3.051 . 0 0 "[ . 1 . ]" 1
117 1 11 SER HA 1 12 ARG H 3.100 2.500 3.700 2.600 2.282 3.533 0.218 11 0 "[ . 1 . ]" 1
118 1 12 ARG H 1 12 ARG HA 3.500 2.800 4.200 2.898 2.706 2.945 0.094 12 0 "[ . 1 . ]" 1
119 1 12 ARG H 1 12 ARG HB2 3.400 2.700 4.100 2.944 2.730 3.799 . 0 0 "[ . 1 . ]" 1
120 1 12 ARG H 1 12 ARG HB3 3.900 3.100 4.700 2.991 2.558 3.746 0.542 4 3 "[ -+. 1 .* ]" 1
121 1 12 ARG H 1 12 ARG QD 4.500 3.600 5.400 4.251 3.089 4.779 0.511 15 1 "[ . 1 + ]" 1
122 1 12 ARG H 1 12 ARG QG 4.400 3.500 5.300 3.339 1.908 4.275 1.592 12 7 "[ . * **+-*. * ]" 1
123 1 12 ARG HA 1 12 ARG HB2 3.000 2.400 3.600 2.666 2.326 3.063 0.074 15 0 "[ . 1 . ]" 1
124 1 12 ARG HA 1 12 ARG HB3 3.100 2.500 3.700 2.733 2.267 3.011 0.233 12 0 "[ . 1 . ]" 1
125 1 12 ARG HA 1 12 ARG QG 3.900 3.100 4.700 2.629 2.257 3.485 0.843 19 11 "[**-*** **1 .** +]" 1
126 1 12 ARG HA 1 13 CYS H 3.300 2.600 4.000 2.509 2.327 3.030 0.273 12 0 "[ . 1 . ]" 1
127 1 12 ARG HB2 1 12 ARG QD 2.800 2.200 3.400 2.478 2.136 2.864 0.064 18 0 "[ . 1 . ]" 1
128 1 12 ARG HB2 1 12 ARG QG 3.300 2.600 4.000 2.375 2.078 2.544 0.522 15 1 "[ . 1 + ]" 1
129 1 12 ARG HB3 1 12 ARG QD 2.400 . 2.900 2.573 2.158 3.402 0.502 12 1 "[ . 1 + . ]" 1
130 1 12 ARG HB3 1 12 ARG QG 2.900 2.300 3.500 2.408 2.177 2.616 0.123 12 0 "[ . 1 . ]" 1
131 1 13 CYS H 1 13 CYS HA 3.400 2.700 4.100 2.819 2.677 2.901 0.023 7 0 "[ . 1 . ]" 1
132 1 13 CYS H 1 13 CYS HB2 3.300 2.600 4.000 2.917 2.654 3.142 . 0 0 "[ . 1 . ]" 1
133 1 13 CYS H 1 13 CYS HB3 3.500 2.800 4.200 3.579 3.360 3.679 . 0 0 "[ . 1 . ]" 1
134 1 13 CYS H 1 14 CYS H 3.400 2.700 4.100 3.304 2.585 4.143 0.115 15 0 "[ . 1 . ]" 1
135 1 13 CYS HA 1 13 CYS HB2 2.700 2.100 3.300 3.012 2.980 3.042 . 0 0 "[ . 1 . ]" 1
136 1 13 CYS HA 1 13 CYS HB3 2.600 2.100 3.100 2.294 2.237 2.364 . 0 0 "[ . 1 . ]" 1
137 1 14 CYS H 1 14 CYS HA 3.300 2.600 4.000 2.787 2.583 2.916 0.017 1 0 "[ . 1 . ]" 1
138 1 14 CYS H 1 14 CYS HB2 3.000 2.400 3.600 2.591 2.290 2.832 0.110 18 0 "[ . 1 . ]" 1
139 1 14 CYS H 1 14 CYS HB3 3.400 2.700 4.100 3.581 3.489 3.680 . 0 0 "[ . 1 . ]" 1
140 1 14 CYS HA 1 14 CYS HB2 3.500 2.700 4.300 3.046 3.020 3.070 . 0 0 "[ . 1 . ]" 1
141 1 14 CYS HA 1 14 CYS HB3 2.700 2.100 3.300 2.431 2.320 2.732 . 0 0 "[ . 1 . ]" 1
stop_
save_
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