NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
401875 |
1w9n   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1w9n
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 209
_Distance_constraint_stats_list.Viol_count 353
_Distance_constraint_stats_list.Viol_total 3163.951
_Distance_constraint_stats_list.Viol_max 4.357
_Distance_constraint_stats_list.Viol_rms 0.2122
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0378
_Distance_constraint_stats_list.Viol_average_violations_only 0.4482
_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 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ILE 15.288 0.928 14 12 "[*-**.* 1* *+* ***2]"
1 5 VAL 11.528 0.858 18 11 "[*-**.* 1* * * *+*2]"
1 6 LYS 3.297 0.559 10 1 "[ . + . 2]"
1 9 ILE 2.373 0.508 4 1 "[ +. 1 . 2]"
1 10 LYS 6.353 0.605 13 3 "[ . * +-. 2]"
1 11 ALA 6.291 0.605 13 3 "[ . * +-. 2]"
1 12 DAL 2.763 0.273 16 0 "[ . 1 . 2]"
1 13 LYS 3.191 0.273 16 0 "[ . 1 . 2]"
1 14 LYS 9.551 1.719 7 6 "[ * + 1- .* **]"
1 15 LEU 17.065 0.857 3 13 "[* +*** ******-* 2]"
1 16 CYS 20.174 1.719 7 16 "[- ****+***** *** **]"
1 17 ARG 8.878 0.542 10 2 "[ . + . -]"
1 18 GLY 10.971 0.692 16 12 "[* * .** **** *.+ *-]"
1 19 PHE 55.913 4.357 16 20 [***-***********+****]
1 20 ABA 62.754 4.357 16 20 [-**************+****]
1 21 LEU 4.187 0.904 7 2 "[ - . + 1 . 2]"
1 22 ABA 2.084 0.904 7 2 "[ - . + 1 . 2]"
1 23 CYS 15.388 0.937 16 18 "[***** ***1*-***+****]"
1 24 GLY 0.004 0.004 16 0 "[ . 1 . 2]"
1 25 CYS 1.441 0.485 3 0 "[ . 1 . 2]"
1 26 HIS 3.856 0.485 3 0 "[ . 1 . 2]"
1 27 PHE 12.400 1.732 5 6 "[ +** * .- * 2]"
1 29 GLY 8.565 1.732 5 6 "[ +** * .- * 2]"
1 30 LYS 0.070 0.066 2 0 "[ . 1 . 2]"
1 31 LYS 0.070 0.066 2 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 ALA H 1 2 ALA MB 4.100 . 6.000 2.537 2.261 2.935 . 0 0 "[ . 1 . 2]" 1
2 1 2 ALA HA 1 2 ALA MB 3.100 . 4.300 2.129 2.124 2.137 . 0 0 "[ . 1 . 2]" 1
3 1 4 ILE H 1 4 ILE HA 2.300 . 3.000 2.843 2.260 2.949 . 0 0 "[ . 1 . 2]" 1
4 1 4 ILE H 1 4 ILE HB 3.000 . 4.200 3.219 2.553 3.705 . 0 0 "[ . 1 . 2]" 1
5 1 4 ILE H 1 4 ILE QG 2.500 . 3.300 2.673 1.855 4.228 0.928 14 4 "[ .* 1 -+* 2]" 1
6 1 4 ILE H 1 4 ILE MG 2.700 . 3.600 2.969 1.897 4.023 0.423 19 0 "[ . 1 . 2]" 1
7 1 4 ILE HA 1 4 ILE HB 2.600 . 3.400 2.686 2.375 3.033 . 0 0 "[ . 1 . 2]" 1
8 1 4 ILE HA 1 4 ILE MD 4.300 . 6.000 3.570 2.051 4.193 . 0 0 "[ . 1 . 2]" 1
9 1 4 ILE HA 1 4 ILE QG 3.400 . 4.900 2.914 2.407 3.485 . 0 0 "[ . 1 . 2]" 1
10 1 4 ILE HA 1 4 ILE MG 2.700 . 3.600 2.512 2.249 3.217 . 0 0 "[ . 1 . 2]" 1
11 1 4 ILE HA 1 5 VAL H 2.000 . 2.500 2.289 2.099 3.004 0.504 2 1 "[ + . 1 . 2]" 1
12 1 4 ILE HA 1 5 VAL MG2 5.600 . 6.000 4.316 3.366 5.831 . 0 0 "[ . 1 . 2]" 1
13 1 4 ILE HB 1 4 ILE MD 2.200 . 2.800 2.018 1.985 2.105 . 0 0 "[ . 1 . 2]" 1
14 1 4 ILE HB 1 4 ILE QG 3.100 . 4.300 2.335 2.184 2.387 . 0 0 "[ . 1 . 2]" 1
15 1 4 ILE HB 1 5 VAL H 2.700 . 3.600 3.867 2.067 4.458 0.858 18 11 "[****.* 1* * - *+*2]" 1
16 1 5 VAL H 1 5 VAL HA 2.400 . 3.100 2.850 2.263 2.948 . 0 0 "[ . 1 . 2]" 1
17 1 5 VAL H 1 5 VAL HB 3.000 . 4.100 3.220 2.552 3.768 . 0 0 "[ . 1 . 2]" 1
18 1 5 VAL H 1 5 VAL MG2 3.700 . 5.400 2.700 1.791 3.920 0.209 14 0 "[ . 1 . 2]" 1
19 1 5 VAL H 1 6 LYS H 3.200 . 4.500 4.016 2.136 4.535 0.035 4 0 "[ . 1 . 2]" 1
20 1 5 VAL HA 1 5 VAL HB 2.700 . 3.600 2.659 2.385 3.027 . 0 0 "[ . 1 . 2]" 1
21 1 5 VAL HA 1 5 VAL MG1 3.300 . 4.700 2.604 2.243 3.221 . 0 0 "[ . 1 . 2]" 1
22 1 5 VAL HA 1 5 VAL MG2 2.700 . 3.600 2.691 2.342 3.216 . 0 0 "[ . 1 . 2]" 1
23 1 5 VAL HA 1 6 LYS H 2.100 . 2.600 2.282 2.105 3.083 0.483 13 0 "[ . 1 . 2]" 1
24 1 5 VAL HB 1 6 LYS H 4.300 . 6.000 4.032 2.334 4.582 . 0 0 "[ . 1 . 2]" 1
25 1 5 VAL MG1 1 6 LYS H 4.600 . 6.000 3.684 2.485 4.374 . 0 0 "[ . 1 . 2]" 1
26 1 5 VAL MG2 1 6 LYS H 4.900 . 6.000 3.672 2.241 4.277 . 0 0 "[ . 1 . 2]" 1
27 1 6 LYS H 1 6 LYS HA 2.700 . 3.600 2.794 2.265 2.943 . 0 0 "[ . 1 . 2]" 1
28 1 6 LYS H 1 6 LYS HB2 2.700 . 3.600 2.862 2.275 3.728 0.128 3 0 "[ . 1 . 2]" 1
29 1 6 LYS H 1 6 LYS HB3 3.300 . 4.700 3.375 2.541 4.105 . 0 0 "[ . 1 . 2]" 1
30 1 6 LYS H 1 6 LYS HG2 3.000 . 4.200 3.506 1.860 4.759 0.559 10 1 "[ . + . 2]" 1
31 1 6 LYS HA 1 6 LYS HB2 3.000 . 4.100 2.813 2.440 3.029 . 0 0 "[ . 1 . 2]" 1
32 1 6 LYS HA 1 6 LYS HB3 2.600 . 3.400 2.626 2.397 3.036 . 0 0 "[ . 1 . 2]" 1
33 1 6 LYS HA 1 6 LYS HG2 3.500 . 5.000 3.204 2.418 3.722 . 0 0 "[ . 1 . 2]" 1
34 1 6 LYS HB2 1 6 LYS QD 4.900 . 6.000 2.756 2.220 3.481 . 0 0 "[ . 1 . 2]" 1
35 1 6 LYS QD 1 6 LYS HG2 2.500 . 3.300 2.304 2.173 2.401 . 0 0 "[ . 1 . 2]" 1
36 1 9 ILE H 1 9 ILE HA 2.800 . 3.800 2.823 2.244 2.946 . 0 0 "[ . 1 . 2]" 1
37 1 9 ILE H 1 9 ILE HB 2.900 . 3.900 2.847 2.466 3.571 . 0 0 "[ . 1 . 2]" 1
38 1 9 ILE H 1 9 ILE MD 5.300 . 6.000 3.779 1.915 4.514 . 0 0 "[ . 1 . 2]" 1
39 1 9 ILE H 1 9 ILE QG 2.900 . 3.600 2.771 1.826 4.108 0.508 4 1 "[ +. 1 . 2]" 1
40 1 9 ILE H 1 9 ILE MG 3.400 . 4.800 3.244 1.952 4.034 0.048 6 0 "[ . 1 . 2]" 1
41 1 9 ILE H 1 10 LYS H 3.800 . 5.600 4.140 3.037 4.588 . 0 0 "[ . 1 . 2]" 1
42 1 9 ILE HA 1 9 ILE HB 2.500 . 3.300 2.825 2.401 3.034 . 0 0 "[ . 1 . 2]" 1
43 1 9 ILE HA 1 9 ILE MD 4.100 . 6.000 3.367 1.991 4.186 0.009 13 0 "[ . 1 . 2]" 1
44 1 9 ILE HA 1 9 ILE QG 3.300 . 4.700 2.640 2.287 3.308 . 0 0 "[ . 1 . 2]" 1
45 1 9 ILE HA 1 9 ILE MG 2.600 . 3.400 2.574 2.228 3.229 . 0 0 "[ . 1 . 2]" 1
46 1 9 ILE HA 1 10 LYS H 2.200 . 2.800 2.219 2.109 2.600 . 0 0 "[ . 1 . 2]" 1
47 1 9 ILE HB 1 9 ILE MD 2.600 . 3.400 2.539 2.347 3.241 . 0 0 "[ . 1 . 2]" 1
48 1 9 ILE HB 1 9 ILE QG 2.900 . 3.900 2.345 2.154 2.435 . 0 0 "[ . 1 . 2]" 1
49 1 9 ILE HB 1 9 ILE MG 2.200 . 2.800 2.128 2.120 2.139 . 0 0 "[ . 1 . 2]" 1
50 1 9 ILE QG 1 9 ILE MG 4.000 . 6.000 2.287 2.089 2.494 . 0 0 "[ . 1 . 2]" 1
51 1 10 LYS H 1 10 LYS HA 2.300 . 3.000 2.811 2.248 2.951 . 0 0 "[ . 1 . 2]" 1
52 1 10 LYS H 1 10 LYS QB 3.400 . 4.900 2.659 2.248 3.388 . 0 0 "[ . 1 . 2]" 1
53 1 10 LYS H 1 10 LYS QD 3.700 . 5.400 3.746 1.944 4.586 0.056 19 0 "[ . 1 . 2]" 1
54 1 10 LYS H 1 10 LYS HG3 3.300 . 4.700 3.593 2.302 4.594 . 0 0 "[ . 1 . 2]" 1
55 1 10 LYS H 1 11 ALA H 3.600 . 5.200 3.835 2.222 4.586 . 0 0 "[ . 1 . 2]" 1
56 1 10 LYS HA 1 10 LYS QB 2.500 . 3.300 2.340 2.179 2.533 . 0 0 "[ . 1 . 2]" 1
57 1 10 LYS HA 1 10 LYS QB 2.600 . 3.500 2.169 1.778 2.377 . 0 0 "[ . 1 . 2]" 1
58 1 10 LYS HA 1 10 LYS HG3 3.100 . 4.300 3.175 2.395 3.822 . 0 0 "[ . 1 . 2]" 1
59 1 10 LYS HA 1 11 ALA H 2.200 . 2.800 2.361 2.089 2.990 0.190 14 0 "[ . 1 . 2]" 1
60 1 10 LYS QB 1 11 ALA H 3.500 . 5.000 3.358 2.270 3.890 . 0 0 "[ . 1 . 2]" 1
61 1 10 LYS QB 1 11 ALA H 2.600 . 3.400 3.507 2.282 4.005 0.605 13 3 "[ . * +-. 2]" 1
62 1 11 ALA H 1 11 ALA HA 2.400 . 3.100 2.794 2.261 2.949 . 0 0 "[ . 1 . 2]" 1
63 1 11 ALA H 1 11 ALA MB 2.600 . 3.500 2.447 2.243 2.930 . 0 0 "[ . 1 . 2]" 1
64 1 11 ALA HA 1 11 ALA MB 2.200 . 2.800 2.130 2.124 2.138 . 0 0 "[ . 1 . 2]" 1
65 1 11 ALA MB 1 12 DAL HA 6.000 . 6.000 4.183 3.841 4.542 . 0 0 "[ . 1 . 2]" 1
66 1 12 DAL HA 1 12 DAL HB1 2.100 . 2.700 2.512 2.404 2.643 . 0 0 "[ . 1 . 2]" 1
67 1 12 DAL HA 1 13 LYS H 2.500 . 3.300 3.154 2.123 3.573 0.273 16 0 "[ . 1 . 2]" 1
68 1 13 LYS H 1 13 LYS HA 2.300 . 3.000 2.733 2.250 2.952 . 0 0 "[ . 1 . 2]" 1
69 1 13 LYS H 1 13 LYS HG2 4.100 . 6.000 3.870 2.245 5.390 . 0 0 "[ . 1 . 2]" 1
70 1 13 LYS H 1 13 LYS HG3 4.400 . 6.000 3.563 2.003 4.824 . 0 0 "[ . 1 . 2]" 1
71 1 13 LYS HA 1 13 LYS QB 2.300 . 2.900 2.381 2.170 2.477 . 0 0 "[ . 1 . 2]" 1
72 1 13 LYS HA 1 13 LYS HD2 3.900 . 5.800 3.927 1.991 4.708 0.009 19 0 "[ . 1 . 2]" 1
73 1 13 LYS HA 1 13 LYS HG2 2.700 . 3.600 2.991 2.424 3.742 0.142 2 0 "[ . 1 . 2]" 1
74 1 13 LYS HA 1 14 LYS H 3.300 . 4.700 3.363 2.247 3.586 . 0 0 "[ . 1 . 2]" 1
75 1 13 LYS QB 1 13 LYS HG2 2.100 . 2.700 2.306 2.130 2.451 . 0 0 "[ . 1 . 2]" 1
76 1 13 LYS QB 1 13 LYS HG3 2.500 . 3.300 2.325 2.145 2.502 . 0 0 "[ . 1 . 2]" 1
77 1 13 LYS HB3 1 14 LYS H 3.200 . 6.000 3.246 1.705 4.427 . 0 0 "[ . 1 . 2]" 1
78 1 13 LYS HD3 1 13 LYS QE 3.100 . 4.300 2.328 2.171 2.390 . 0 0 "[ . 1 . 2]" 1
79 1 13 LYS QE 1 13 LYS HG2 4.400 . 6.000 2.925 2.311 3.508 . 0 0 "[ . 1 . 2]" 1
80 1 14 LYS H 1 14 LYS HA 2.800 . 3.800 2.841 2.270 2.951 . 0 0 "[ . 1 . 2]" 1
81 1 14 LYS H 1 14 LYS QB 3.500 . 5.000 2.744 2.242 3.387 . 0 0 "[ . 1 . 2]" 1
82 1 14 LYS H 1 14 LYS HG3 4.500 . 6.000 3.751 2.680 4.754 . 0 0 "[ . 1 . 2]" 1
83 1 14 LYS HA 1 14 LYS QB 2.300 . 3.000 2.337 2.172 2.443 . 0 0 "[ . 1 . 2]" 1
84 1 14 LYS HA 1 14 LYS QG 3.900 . 5.800 2.797 2.281 3.376 . 0 0 "[ . 1 . 2]" 1
85 1 14 LYS HA 1 15 LEU H 2.800 . 3.800 2.817 2.110 3.568 . 0 0 "[ . 1 . 2]" 1
86 1 14 LYS HA 1 16 CYS H 3.000 . 4.100 4.430 3.391 5.819 1.719 7 6 "[ * + 1- .* **]" 1
87 1 15 LEU H 1 15 LEU HA 2.100 . 2.700 2.588 2.215 2.951 0.251 16 0 "[ . 1 . 2]" 1
88 1 15 LEU H 1 15 LEU QB 2.700 . 3.600 2.903 2.384 3.398 . 0 0 "[ . 1 . 2]" 1
89 1 15 LEU H 1 15 LEU MD1 4.500 . 6.000 3.951 2.035 4.593 . 0 0 "[ . 1 . 2]" 1
90 1 15 LEU H 1 15 LEU MD2 4.800 . 6.000 3.367 2.929 4.514 . 0 0 "[ . 1 . 2]" 1
91 1 15 LEU H 1 15 LEU HG 2.300 . 3.000 2.919 2.431 3.605 0.605 13 2 "[ . 1 +-. 2]" 1
92 1 15 LEU HA 1 15 LEU QB 2.100 . 2.700 2.371 2.326 2.399 . 0 0 "[ . 1 . 2]" 1
93 1 15 LEU HA 1 15 LEU MD1 3.300 . 4.700 3.760 2.859 3.900 . 0 0 "[ . 1 . 2]" 1
94 1 15 LEU HA 1 15 LEU MD2 2.800 . 3.800 2.178 1.884 3.731 . 0 0 "[ . 1 . 2]" 1
95 1 15 LEU HA 1 15 LEU HG 2.900 . 3.900 3.056 2.456 3.282 . 0 0 "[ . 1 . 2]" 1
96 1 15 LEU QB 1 15 LEU MD1 3.000 . 3.800 2.110 2.087 2.283 . 0 0 "[ . 1 . 2]" 1
97 1 15 LEU QB 1 15 LEU MD2 2.300 . 3.000 2.298 2.080 2.359 . 0 0 "[ . 1 . 2]" 1
98 1 15 LEU QB 1 15 LEU HG 1.700 . 2.200 2.362 2.327 2.422 0.222 13 0 "[ . 1 . 2]" 1
99 1 15 LEU QB 1 16 CYS H 2.300 . 3.000 3.355 2.038 3.857 0.857 3 12 "[- +*** ***** ** 2]" 1
100 1 15 LEU MD1 1 15 LEU HG 2.400 . 3.100 2.125 2.121 2.129 . 0 0 "[ . 1 . 2]" 1
101 1 15 LEU MD2 1 15 LEU HG 2.200 . 2.800 2.128 2.123 2.131 . 0 0 "[ . 1 . 2]" 1
102 1 15 LEU HG 1 16 CYS H 5.900 . 6.000 4.843 3.961 5.271 . 0 0 "[ . 1 . 2]" 1
103 1 16 CYS H 1 16 CYS HA 2.400 . 3.100 2.778 2.243 2.950 . 0 0 "[ . 1 . 2]" 1
104 1 16 CYS H 1 16 CYS QB 2.700 . 3.000 2.743 2.176 3.181 0.181 19 0 "[ . 1 . 2]" 1
105 1 16 CYS HA 1 16 CYS QB 2.300 . 3.000 2.311 2.155 2.475 . 0 0 "[ . 1 . 2]" 1
106 1 16 CYS HA 1 17 ARG H 2.600 . 3.500 2.568 2.138 3.154 . 0 0 "[ . 1 . 2]" 1
107 1 16 CYS HA 1 19 PHE H 6.000 . 6.000 5.118 3.632 6.025 0.025 17 0 "[ . 1 . 2]" 1
108 1 17 ARG H 1 17 ARG HA 2.100 . 2.700 2.815 2.252 2.947 0.247 6 0 "[ . 1 . 2]" 1
109 1 17 ARG H 1 17 ARG HB2 2.500 . 3.300 2.924 2.434 3.799 0.499 6 0 "[ . 1 . 2]" 1
110 1 17 ARG H 1 17 ARG QD 6.000 . 6.000 4.016 2.220 4.824 . 0 0 "[ . 1 . 2]" 1
111 1 17 ARG H 1 17 ARG HG2 3.200 . 4.500 3.195 1.946 4.030 . 0 0 "[ . 1 . 2]" 1
112 1 17 ARG H 1 18 GLY H 2.800 . 3.800 3.035 2.047 4.342 0.542 10 2 "[ . + . -]" 1
113 1 17 ARG HA 1 17 ARG HB2 2.600 . 3.400 2.912 2.457 3.029 . 0 0 "[ . 1 . 2]" 1
114 1 17 ARG HA 1 17 ARG HB3 2.400 . 3.100 2.461 2.366 2.516 . 0 0 "[ . 1 . 2]" 1
115 1 17 ARG HA 1 17 ARG QD 4.700 . 6.000 3.805 1.972 4.519 . 0 0 "[ . 1 . 2]" 1
116 1 17 ARG HA 1 17 ARG HG3 2.900 . 4.000 3.360 2.871 4.217 0.217 6 0 "[ . 1 . 2]" 1
117 1 17 ARG HA 1 18 GLY H 2.400 . 3.100 2.751 2.111 3.219 0.119 1 0 "[ . 1 . 2]" 1
118 1 17 ARG HA 1 18 GLY QA 3.700 . 5.400 4.067 3.879 4.343 . 0 0 "[ . 1 . 2]" 1
119 1 17 ARG HB2 1 17 ARG QD 3.200 . 4.500 2.672 2.251 3.458 . 0 0 "[ . 1 . 2]" 1
120 1 17 ARG HB2 1 17 ARG HE 3.700 . 5.400 3.910 1.997 4.815 0.003 10 0 "[ . 1 . 2]" 1
121 1 17 ARG HB2 1 17 ARG HG3 2.500 . 3.300 2.421 2.242 2.538 . 0 0 "[ . 1 . 2]" 1
122 1 17 ARG HB2 1 18 GLY H 3.400 . 4.900 4.063 3.549 4.498 . 0 0 "[ . 1 . 2]" 1
123 1 17 ARG HB3 1 17 ARG QD 3.200 . 4.500 2.520 2.346 2.900 . 0 0 "[ . 1 . 2]" 1
124 1 17 ARG HB3 1 17 ARG HE 5.000 . 6.000 3.683 1.957 4.612 . 0 0 "[ . 1 . 2]" 1
125 1 17 ARG HB3 1 17 ARG HG3 2.700 . 3.600 2.904 2.405 3.015 . 0 0 "[ . 1 . 2]" 1
126 1 17 ARG HB3 1 18 GLY H 4.000 . 6.000 4.196 3.301 4.595 . 0 0 "[ . 1 . 2]" 1
127 1 17 ARG QD 1 17 ARG HG3 2.600 . 3.500 2.314 2.171 2.410 . 0 0 "[ . 1 . 2]" 1
128 1 17 ARG HG3 1 18 GLY H 6.000 . 6.000 4.887 3.370 5.985 . 0 0 "[ . 1 . 2]" 1
129 1 18 GLY H 1 18 GLY QA 2.500 . 3.300 2.323 2.198 2.478 . 0 0 "[ . 1 . 2]" 1
130 1 18 GLY H 1 19 PHE H 3.600 . 5.200 2.724 2.120 4.147 . 0 0 "[ . 1 . 2]" 1
131 1 18 GLY QA 1 19 PHE H 3.200 . 3.600 2.616 2.182 2.910 . 0 0 "[ . 1 . 2]" 1
132 1 18 GLY QA 1 19 PHE QD 3.400 . 4.900 5.073 3.472 5.592 0.692 16 11 "[* * .** **** -.+ *2]" 1
133 1 19 PHE H 1 19 PHE HA 2.800 . 3.800 2.907 2.816 2.943 . 0 0 "[ . 1 . 2]" 1
134 1 19 PHE H 1 19 PHE HB2 2.500 . 3.300 3.007 2.472 3.822 0.522 13 2 "[ -. 1 + . 2]" 1
135 1 19 PHE H 1 19 PHE HB3 3.000 . 4.100 2.731 2.487 3.177 . 0 0 "[ . 1 . 2]" 1
136 1 19 PHE H 1 19 PHE QD 3.200 . 4.500 3.759 2.140 4.375 . 0 0 "[ . 1 . 2]" 1
137 1 19 PHE HA 1 19 PHE HB2 2.800 . 3.800 2.509 2.439 2.586 . 0 0 "[ . 1 . 2]" 1
138 1 19 PHE HA 1 19 PHE HB3 2.600 . 3.500 2.838 2.343 3.028 . 0 0 "[ . 1 . 2]" 1
139 1 19 PHE HB2 1 19 PHE QE 4.800 . 6.000 4.430 4.390 4.487 . 0 0 "[ . 1 . 2]" 1
140 1 19 PHE HB3 1 19 PHE QD 2.400 . 3.100 2.326 2.262 2.499 . 0 0 "[ . 1 . 2]" 1
141 1 19 PHE QD 1 20 ABA HG1 3.900 . 5.800 3.711 2.320 5.371 . 0 0 "[ . 1 . 2]" 1
142 1 19 PHE QE 1 20 ABA HG1 3.600 . 5.200 4.088 3.265 5.661 0.461 16 0 "[ . 1 . 2]" 1
143 1 19 PHE HZ 1 20 ABA HG1 2.500 . 3.300 5.523 3.867 7.657 4.357 16 20 [-**************+****] 1
144 1 20 ABA HA 1 20 ABA HG1 2.500 . 3.300 3.125 2.308 3.684 0.384 18 0 "[ . 1 . 2]" 1
145 1 20 ABA HA 1 21 LEU H 3.000 . 4.100 3.474 3.341 3.567 . 0 0 "[ . 1 . 2]" 1
146 1 20 ABA HA 1 23 CYS H 5.000 . 6.000 4.658 3.383 5.544 . 0 0 "[ . 1 . 2]" 1
147 1 20 ABA HA 1 23 CYS QB 2.700 . 3.600 4.232 2.075 4.537 0.937 16 18 "[***** ***1*-***+****]" 1
148 1 20 ABA HG1 1 21 LEU H 5.700 . 6.000 4.710 3.075 5.708 . 0 0 "[ . 1 . 2]" 1
149 1 20 ABA HG1 1 23 CYS H 4.800 . 6.000 5.343 2.443 6.155 0.155 4 0 "[ . 1 . 2]" 1
150 1 20 ABA HG1 1 23 CYS QB 3.300 . 4.700 3.588 1.991 4.852 0.152 10 0 "[ . 1 . 2]" 1
151 1 21 LEU H 1 21 LEU HA 2.300 . 3.000 2.900 2.787 2.951 . 0 0 "[ . 1 . 2]" 1
152 1 21 LEU H 1 21 LEU QB 1.900 . 2.300 2.390 2.149 2.729 0.429 2 0 "[ . 1 . 2]" 1
153 1 21 LEU H 1 23 CYS H 6.000 . 6.000 4.155 3.690 4.796 . 0 0 "[ . 1 . 2]" 1
154 1 21 LEU HA 1 21 LEU QB 2.500 . 3.300 2.356 2.162 2.459 . 0 0 "[ . 1 . 2]" 1
155 1 21 LEU QB 1 21 LEU QD 2.400 . 3.100 1.944 1.905 2.064 . 0 0 "[ . 1 . 2]" 1
156 1 21 LEU QD 1 21 LEU HG 3.100 . 3.600 1.895 1.892 1.898 0.008 4 0 "[ . 1 . 2]" 1
157 1 21 LEU QD 1 22 ABA HG1 4.600 . 6.000 4.779 2.895 6.904 0.904 7 2 "[ - . + 1 . 2]" 1
158 1 22 ABA HA 1 22 ABA HG1 3.800 . 5.600 2.924 2.290 3.728 . 0 0 "[ . 1 . 2]" 1
159 1 22 ABA HA 1 25 CYS HB3 4.600 . 6.000 4.692 3.385 4.901 . 0 0 "[ . 1 . 2]" 1
160 1 22 ABA HG1 1 25 CYS HB2 4.700 . 6.000 4.041 2.985 4.963 . 0 0 "[ . 1 . 2]" 1
161 1 22 ABA HG1 1 25 CYS HB3 3.600 . 5.300 3.966 2.708 5.389 0.089 10 0 "[ . 1 . 2]" 1
162 1 23 CYS H 1 23 CYS HA 2.700 . 3.600 2.908 2.816 2.948 . 0 0 "[ . 1 . 2]" 1
163 1 23 CYS H 1 23 CYS QB 2.700 . 3.600 2.761 2.156 3.023 . 0 0 "[ . 1 . 2]" 1
164 1 23 CYS H 1 24 GLY H 3.300 . 4.600 2.368 2.060 2.767 . 0 0 "[ . 1 . 2]" 1
165 1 23 CYS H 1 25 CYS H 4.400 . 6.000 3.819 3.059 5.011 . 0 0 "[ . 1 . 2]" 1
166 1 23 CYS HA 1 23 CYS QB 2.600 . 3.400 2.221 2.155 2.505 . 0 0 "[ . 1 . 2]" 1
167 1 23 CYS QB 1 24 GLY H 4.000 . 6.000 3.027 1.996 3.568 0.004 16 0 "[ . 1 . 2]" 1
168 1 24 GLY H 1 24 GLY HA3 2.900 . 4.000 2.938 2.901 2.960 . 0 0 "[ . 1 . 2]" 1
169 1 24 GLY H 1 25 CYS H 2.800 . 3.800 2.854 2.266 3.517 . 0 0 "[ . 1 . 2]" 1
170 1 24 GLY HA2 1 25 CYS H 3.200 . 4.500 3.405 2.277 3.576 . 0 0 "[ . 1 . 2]" 1
171 1 24 GLY HA3 1 25 CYS H 3.400 . 4.800 2.918 2.468 3.502 . 0 0 "[ . 1 . 2]" 1
172 1 25 CYS H 1 25 CYS HA 2.500 . 3.300 2.870 2.261 2.941 . 0 0 "[ . 1 . 2]" 1
173 1 25 CYS H 1 25 CYS HB2 3.500 . 5.000 3.566 2.219 3.966 . 0 0 "[ . 1 . 2]" 1
174 1 25 CYS H 1 25 CYS HB3 3.400 . 4.800 3.159 2.799 4.038 . 0 0 "[ . 1 . 2]" 1
175 1 25 CYS H 1 26 HIS H 4.500 . 6.000 4.119 2.421 4.549 . 0 0 "[ . 1 . 2]" 1
176 1 25 CYS HA 1 25 CYS HB2 2.900 . 4.000 2.580 2.404 2.989 . 0 0 "[ . 1 . 2]" 1
177 1 25 CYS HA 1 25 CYS HB3 2.600 . 3.400 2.384 2.275 2.613 . 0 0 "[ . 1 . 2]" 1
178 1 25 CYS HA 1 26 HIS H 2.100 . 2.700 2.363 2.100 3.185 0.485 3 0 "[ . 1 . 2]" 1
179 1 25 CYS HA 1 26 HIS HA 5.200 . 6.000 4.430 4.264 4.694 . 0 0 "[ . 1 . 2]" 1
180 1 25 CYS HB2 1 26 HIS H 3.500 . 5.100 3.228 2.079 4.523 . 0 0 "[ . 1 . 2]" 1
181 1 25 CYS HB2 1 27 PHE H 5.200 . 6.000 4.331 2.402 6.378 0.378 10 0 "[ . 1 . 2]" 1
182 1 25 CYS HB3 1 26 HIS H 3.300 . 4.700 3.989 3.371 4.450 . 0 0 "[ . 1 . 2]" 1
183 1 26 HIS H 1 26 HIS HA 2.800 . 3.700 2.853 2.257 2.951 . 0 0 "[ . 1 . 2]" 1
184 1 26 HIS H 1 26 HIS QB 3.300 . 3.600 2.607 2.312 3.328 . 0 0 "[ . 1 . 2]" 1
185 1 26 HIS H 1 27 PHE H 4.000 . 6.000 2.852 1.867 4.398 0.133 12 0 "[ . 1 . 2]" 1
186 1 26 HIS HA 1 26 HIS QB 3.000 . 3.400 2.404 2.183 2.480 . 0 0 "[ . 1 . 2]" 1
187 1 26 HIS HA 1 26 HIS HD2 5.100 . 6.000 3.390 2.428 4.530 . 0 0 "[ . 1 . 2]" 1
188 1 26 HIS QB 1 26 HIS HD2 3.200 . 4.500 2.905 2.684 3.285 . 0 0 "[ . 1 . 2]" 1
189 1 26 HIS QB 1 27 PHE H . . 3.600 3.505 2.260 4.024 0.424 13 0 "[ . 1 . 2]" 1
190 1 27 PHE H 1 27 PHE QB 2.400 . 3.100 2.687 2.240 3.379 0.279 9 0 "[ . 1 . 2]" 1
191 1 27 PHE H 1 27 PHE QD 3.400 . 4.800 3.189 2.218 4.448 . 0 0 "[ . 1 . 2]" 1
192 1 27 PHE HA 1 27 PHE QB 2.500 . 3.300 2.328 2.182 2.427 . 0 0 "[ . 1 . 2]" 1
193 1 27 PHE HA 1 27 PHE QD 2.800 . 3.800 2.930 2.406 3.740 . 0 0 "[ . 1 . 2]" 1
194 1 27 PHE HA 1 29 GLY H 3.100 . 4.300 4.643 3.818 6.032 1.732 5 6 "[ +** * .- * 2]" 1
195 1 27 PHE QB 1 27 PHE QD 2.200 . 2.800 2.127 2.121 2.137 . 0 0 "[ . 1 . 2]" 1
196 1 29 GLY H 1 29 GLY QA 2.500 . 3.300 2.335 2.200 2.504 . 0 0 "[ . 1 . 2]" 1
197 1 29 GLY H 1 30 LYS H 4.000 . 6.000 3.568 2.285 4.600 . 0 0 "[ . 1 . 2]" 1
198 1 29 GLY QA 1 30 LYS H 2.400 . 3.100 2.365 2.072 2.814 . 0 0 "[ . 1 . 2]" 1
199 1 30 LYS H 1 30 LYS HA 2.800 . 3.800 2.853 2.266 2.953 . 0 0 "[ . 1 . 2]" 1
200 1 30 LYS H 1 30 LYS HB2 3.300 . 4.700 2.942 2.229 3.939 . 0 0 "[ . 1 . 2]" 1
201 1 30 LYS H 1 30 LYS HB3 3.100 . 4.300 3.025 2.313 3.780 . 0 0 "[ . 1 . 2]" 1
202 1 30 LYS H 1 30 LYS QG 3.200 . 4.400 3.854 2.707 4.339 . 0 0 "[ . 1 . 2]" 1
203 1 30 LYS H 1 31 LYS H 3.500 . 5.000 3.527 1.934 4.568 0.066 2 0 "[ . 1 . 2]" 1
204 1 30 LYS HA 1 30 LYS HB2 2.900 . 3.900 2.596 2.375 3.037 . 0 0 "[ . 1 . 2]" 1
205 1 30 LYS HA 1 30 LYS HB3 2.500 . 3.300 2.887 2.439 3.029 . 0 0 "[ . 1 . 2]" 1
206 1 30 LYS HA 1 31 LYS H 5.000 . 6.000 2.664 2.127 3.545 . 0 0 "[ . 1 . 2]" 1
207 1 30 LYS HB2 1 31 LYS H 4.800 . 6.000 3.901 2.239 4.643 . 0 0 "[ . 1 . 2]" 1
208 1 30 LYS HB3 1 31 LYS H 5.500 . 6.000 3.627 1.839 4.410 . 0 0 "[ . 1 . 2]" 1
209 1 31 LYS QD 1 31 LYS QG 2.300 . 3.000 2.043 1.997 2.093 . 0 0 "[ . 1 . 2]" 1
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