NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
395585 |
1ry3   |
6069 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ry3
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 161
_Distance_constraint_stats_list.Viol_count 901
_Distance_constraint_stats_list.Viol_total 15911.749
_Distance_constraint_stats_list.Viol_max 6.894
_Distance_constraint_stats_list.Viol_rms 0.8405
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2471
_Distance_constraint_stats_list.Viol_average_violations_only 0.8830
_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 20 ASN 19.229 1.252 11 18 "[******** *+* -******]"
1 21 TYR 19.259 1.252 11 18 "[******** *+* -******]"
1 22 GLY 1.233 1.203 10 1 "[ . + . 2]"
1 23 ASN 1.214 1.203 10 1 "[ . + . 2]"
1 24 GLY 0.013 0.009 7 0 "[ . 1 . 2]"
1 25 VAL 0.001 0.001 5 0 "[ . 1 . 2]"
1 26 SER 0.379 0.184 11 0 "[ . 1 . 2]"
1 27 CYS 469.898 6.894 9 20 [****-***+***********]
1 28 SER 50.572 3.087 3 20 [**+***************-*]
1 29 LYS 21.398 0.840 11 17 "[****.*** *+*-******2]"
1 30 THR 132.240 4.409 17 20 [************-***+***]
1 31 LYS 2.889 0.550 6 1 "[ .+ 1 . 2]"
1 32 CYS 413.386 6.894 9 20 [*****-**+***********]
1 33 SER 22.540 1.259 18 17 "[***** ******* *-*+*2]"
1 34 VAL 2.345 0.298 16 0 "[ . 1 . 2]"
1 35 ASN 29.954 1.243 20 18 "[***** *****- ******+]"
1 36 TRP 38.418 1.243 20 18 "[***** *****- ******+]"
1 37 GLY 27.049 1.378 13 19 "[***** **-***+*******]"
1 38 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 ALA 21.892 0.798 16 20 [****-**********+****]
1 40 PHE 36.151 1.378 13 20 [**-*********+*******]
1 41 GLN 2.472 0.403 3 0 "[ . 1 . 2]"
1 42 GLU 8.657 0.605 14 1 "[ . 1 +. 2]"
1 43 ARG 5.957 0.251 19 0 "[ . 1 . 2]"
1 44 TYR 3.153 0.162 16 0 "[ . 1 . 2]"
1 45 THR 0.359 0.074 8 0 "[ . 1 . 2]"
1 46 ALA 3.575 0.251 19 0 "[ . 1 . 2]"
1 47 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 ASN 0.075 0.021 12 0 "[ . 1 . 2]"
1 50 SER 4.954 0.456 14 0 "[ . 1 . 2]"
1 51 PHE 5.057 0.456 14 0 "[ . 1 . 2]"
1 52 VAL 7.920 0.498 2 0 "[ . 1 . 2]"
1 53 SER 78.000 3.361 2 20 [*+*****************-]
1 54 GLY 11.112 0.498 2 0 "[ . 1 . 2]"
1 55 VAL 8.803 0.481 10 0 "[ . 1 . 2]"
1 56 ALA 20.183 0.543 10 11 "[* * * ***+ * .** -]"
1 57 SER 66.201 3.361 2 20 [*+****************-*]
1 58 GLY 3.591 0.235 11 0 "[ . 1 . 2]"
1 59 ALA 3.591 0.235 11 0 "[ . 1 . 2]"
1 60 GLY 0.869 0.483 12 0 "[ . 1 . 2]"
1 61 SER 5.441 1.161 17 4 "[ - . * *1 . + 2]"
1 62 ILE 7.855 0.722 7 10 "[* * * + 1 ** * * *-]"
1 63 GLY 12.403 1.161 17 12 "[*-* * * *1 ** * + **]"
1 64 ARG 0.000 0.000 . 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 20 ASN H 1 21 TYR H 3.400 . 3.400 4.361 3.609 4.652 1.252 11 18 "[******** *+* -******]" 1
2 1 20 ASN HA 1 21 TYR H 2.800 . 2.800 2.277 2.141 2.727 . 0 0 "[ . 1 . 2]" 1
3 1 21 TYR H 1 21 TYR QB 3.400 . 3.400 2.719 2.511 3.319 . 0 0 "[ . 1 . 2]" 1
4 1 21 TYR H 1 22 GLY H 5.000 . 5.000 2.899 2.150 3.420 . 0 0 "[ . 1 . 2]" 1
5 1 21 TYR HA 1 22 GLY H 2.800 . 2.800 2.562 2.271 2.818 0.018 2 0 "[ . 1 . 2]" 1
6 1 21 TYR QB 1 22 GLY H 5.000 . 5.000 3.919 3.830 4.042 . 0 0 "[ . 1 . 2]" 1
7 1 22 GLY H 1 23 ASN H 3.400 . 3.400 2.916 2.014 4.603 1.203 10 1 "[ . + . 2]" 1
8 1 23 ASN H 1 24 GLY H 3.400 . 3.400 2.751 1.954 3.409 0.009 7 0 "[ . 1 . 2]" 1
9 1 24 GLY H 1 25 VAL H 3.400 . 3.400 2.424 1.882 3.401 0.001 5 0 "[ . 1 . 2]" 1
10 1 25 VAL H 1 26 SER H 5.000 . 5.000 2.847 2.000 3.411 . 0 0 "[ . 1 . 2]" 1
11 1 26 SER HA 1 27 CYS H 2.800 . 2.800 2.675 2.378 2.984 0.184 11 0 "[ . 1 . 2]" 1
12 1 27 CYS H 1 27 CYS QB 2.800 . 2.800 2.657 2.237 2.859 0.059 7 0 "[ . 1 . 2]" 1
13 1 27 CYS H 1 32 CYS HA 5.000 . 5.000 9.304 6.210 11.219 6.219 9 20 [****-***+***********] 1
14 1 27 CYS HA 1 28 SER H 3.400 . 3.400 2.362 2.133 2.849 . 0 0 "[ . 1 . 2]" 1
15 1 27 CYS HA 1 30 THR H 5.000 . 5.000 8.764 6.302 9.409 4.409 17 20 [****-***********+***] 1
16 1 27 CYS HA 1 32 CYS HA 3.400 . 3.400 8.868 7.818 10.294 6.894 9 20 [*****-**+***********] 1
17 1 27 CYS HA 1 32 CYS QB 5.000 . 5.000 8.950 7.100 10.073 5.073 20 20 [****-**************+] 1
18 1 27 CYS QB 1 28 SER H 3.400 . 3.400 2.898 1.922 3.408 0.008 19 0 "[ . 1 . 2]" 1
19 1 27 CYS QB 1 30 THR H 5.000 . 5.000 7.357 4.432 8.244 3.244 12 19 [****.******+*******-] 1
20 1 27 CYS QB 1 32 CYS HA 5.000 . 5.000 8.595 6.861 9.503 4.503 20 20 [****-**************+] 1
21 1 28 SER H 1 29 LYS H 5.000 . 5.000 4.411 3.855 4.663 . 0 0 "[ . 1 . 2]" 1
22 1 28 SER H 1 29 LYS QB 5.000 . 5.000 5.167 4.265 5.840 0.840 11 6 "[ *. *+* *. -2]" 1
23 1 28 SER H 1 32 CYS HA 5.000 . 5.000 7.270 5.872 8.087 3.087 3 20 [**+**********-******] 1
24 1 28 SER HA 1 28 SER QB 2.800 . 2.800 2.353 2.118 2.537 . 0 0 "[ . 1 . 2]" 1
25 1 28 SER HA 1 29 LYS H 3.400 . 3.400 2.214 2.081 2.946 . 0 0 "[ . 1 . 2]" 1
26 1 28 SER QB 1 29 LYS H 3.400 . 3.400 3.243 2.025 3.427 0.027 12 0 "[ . 1 . 2]" 1
27 1 29 LYS H 1 29 LYS QB 2.800 . 2.800 3.156 2.731 3.426 0.626 6 10 "[** *.+** 1 - * ** 2]" 1
28 1 29 LYS H 1 30 THR H 3.400 . 3.400 3.621 1.821 4.072 0.672 12 5 "[ * . 1 +- .* *2]" 1
29 1 29 LYS HA 1 29 LYS QB 2.800 . 2.800 2.266 2.168 2.492 . 0 0 "[ . 1 . 2]" 1
30 1 29 LYS HA 1 30 THR H 3.400 . 3.400 2.268 2.127 3.043 . 0 0 "[ . 1 . 2]" 1
31 1 29 LYS QB 1 30 THR H 3.400 . 3.400 3.462 3.406 3.597 0.197 9 0 "[ . 1 . 2]" 1
32 1 30 THR H 1 30 THR HA 2.800 . 2.800 2.358 2.262 2.896 0.096 9 0 "[ . 1 . 2]" 1
33 1 30 THR HA 1 31 LYS H 5.000 . 5.000 3.279 3.143 3.488 . 0 0 "[ . 1 . 2]" 1
34 1 31 LYS H 1 31 LYS HA 2.800 . 2.800 2.872 2.862 2.902 0.102 20 0 "[ . 1 . 2]" 1
35 1 31 LYS H 1 32 CYS H 5.000 . 5.000 3.979 1.674 4.400 0.126 6 0 "[ . 1 . 2]" 1
36 1 31 LYS HA 1 32 CYS H 2.800 . 2.800 2.624 2.411 3.350 0.550 6 1 "[ .+ 1 . 2]" 1
37 1 32 CYS H 1 32 CYS QB 3.400 . 3.400 2.398 2.044 2.838 . 0 0 "[ . 1 . 2]" 1
38 1 32 CYS H 1 33 SER H 3.400 . 3.400 4.323 2.672 4.659 1.259 18 17 "[***** ******* *-*+*2]" 1
39 1 32 CYS HA 1 33 SER H 3.400 . 3.400 2.570 2.137 2.910 . 0 0 "[ . 1 . 2]" 1
40 1 32 CYS QB 1 33 SER H 5.000 . 5.000 2.559 1.961 3.671 . 0 0 "[ . 1 . 2]" 1
41 1 33 SER H 1 34 VAL H 5.000 . 5.000 3.223 2.761 3.791 . 0 0 "[ . 1 . 2]" 1
42 1 33 SER HA 1 33 SER QB 2.800 . 2.800 2.345 2.161 2.521 . 0 0 "[ . 1 . 2]" 1
43 1 33 SER HA 1 34 VAL H 2.800 . 2.800 2.832 2.200 3.098 0.298 16 0 "[ . 1 . 2]" 1
44 1 33 SER QB 1 34 VAL H 5.000 . 5.000 3.341 1.777 4.037 0.023 18 0 "[ . 1 . 2]" 1
45 1 34 VAL H 1 35 ASN H 5.000 . 5.000 4.013 2.262 4.446 . 0 0 "[ . 1 . 2]" 1
46 1 34 VAL HA 1 35 ASN H 2.800 . 2.800 2.324 2.149 2.811 0.011 7 0 "[ . 1 . 2]" 1
47 1 35 ASN H 1 36 TRP H 3.400 . 3.400 4.330 3.075 4.643 1.243 20 16 "[****. * **** -*****+]" 1
48 1 35 ASN H 1 36 TRP HA 5.000 . 5.000 5.394 4.955 5.888 0.888 3 7 "[ *+ . * 1*- *. *]" 1
49 1 35 ASN HA 1 36 TRP H 2.800 . 2.800 2.412 2.159 2.807 0.007 14 0 "[ . 1 . 2]" 1
50 1 35 ASN HA 1 37 GLY H 5.000 . 5.000 4.751 4.017 5.964 0.964 5 2 "[ -+ 1 . 2]" 1
51 1 36 TRP H 1 36 TRP HA 2.800 . 2.800 2.803 2.271 2.947 0.147 12 0 "[ . 1 . 2]" 1
52 1 36 TRP H 1 36 TRP QB 3.400 . 3.400 2.693 2.150 3.418 0.018 6 0 "[ . 1 . 2]" 1
53 1 36 TRP H 1 37 GLY H 2.800 . 2.800 3.218 2.006 3.474 0.674 14 13 "[** ** *-** +** * *]" 1
54 1 36 TRP HA 1 37 GLY H 5.000 . 5.000 2.543 2.187 2.814 . 0 0 "[ . 1 . 2]" 1
55 1 36 TRP HA 1 39 ALA H 5.000 . 5.000 3.794 3.093 5.201 0.201 5 0 "[ . 1 . 2]" 1
56 1 36 TRP QB 1 37 GLY H 5.000 . 5.000 3.914 3.767 4.052 . 0 0 "[ . 1 . 2]" 1
57 1 37 GLY H 1 38 GLN H 3.400 . 3.400 2.655 2.492 2.816 . 0 0 "[ . 1 . 2]" 1
58 1 37 GLY H 1 40 PHE QB 5.000 . 5.000 5.758 5.276 6.378 1.378 13 15 "[**-*. **** *+** * **]" 1
59 1 39 ALA H 1 39 ALA HA 2.800 . 2.800 2.783 2.779 2.799 . 0 0 "[ . 1 . 2]" 1
60 1 39 ALA H 1 40 PHE H 3.400 . 3.400 3.008 2.861 3.077 . 0 0 "[ . 1 . 2]" 1
61 1 39 ALA H 1 40 PHE QB 5.000 . 5.000 5.047 4.629 5.378 0.378 13 0 "[ . 1 . 2]" 1
62 1 39 ALA H 1 41 GLN H 5.000 . 5.000 3.700 3.670 3.740 . 0 0 "[ . 1 . 2]" 1
63 1 39 ALA HA 1 40 PHE H 2.800 . 2.800 3.591 3.571 3.598 0.798 16 20 [****-**********+****] 1
64 1 39 ALA HA 1 42 GLU H 5.000 . 5.000 3.697 3.640 3.745 . 0 0 "[ . 1 . 2]" 1
65 1 39 ALA HA 1 42 GLU QB 5.000 . 5.000 3.454 3.418 3.478 . 0 0 "[ . 1 . 2]" 1
66 1 39 ALA HA 1 42 GLU QG 5.000 . 5.000 5.073 4.582 5.475 0.475 14 0 "[ . 1 . 2]" 1
67 1 40 PHE H 1 40 PHE HA 2.800 . 2.800 2.801 2.797 2.802 0.002 19 0 "[ . 1 . 2]" 1
68 1 40 PHE H 1 40 PHE QB 2.800 . 2.800 2.431 2.151 2.833 0.033 7 0 "[ . 1 . 2]" 1
69 1 40 PHE HA 1 41 GLN HA 5.000 . 5.000 4.685 4.664 4.703 . 0 0 "[ . 1 . 2]" 1
70 1 40 PHE HA 1 43 ARG H 5.000 . 5.000 2.588 2.473 2.627 . 0 0 "[ . 1 . 2]" 1
71 1 40 PHE HA 1 43 ARG QB 3.400 . 3.400 1.888 1.789 1.943 0.011 10 0 "[ . 1 . 2]" 1
72 1 40 PHE QB 1 41 GLN H 3.400 . 3.400 3.506 3.338 3.803 0.403 3 0 "[ . 1 . 2]" 1
73 1 41 GLN H 1 41 GLN QB 2.800 . 2.800 2.230 2.150 2.312 . 0 0 "[ . 1 . 2]" 1
74 1 41 GLN H 1 42 GLU H 3.400 . 3.400 2.333 2.298 2.380 . 0 0 "[ . 1 . 2]" 1
75 1 41 GLN HA 1 41 GLN QB 2.800 . 2.800 2.484 2.386 2.531 . 0 0 "[ . 1 . 2]" 1
76 1 41 GLN HA 1 42 GLU H 5.000 . 5.000 3.485 3.467 3.494 . 0 0 "[ . 1 . 2]" 1
77 1 41 GLN HA 1 44 TYR H 5.000 . 5.000 3.609 3.346 3.802 . 0 0 "[ . 1 . 2]" 1
78 1 41 GLN HA 1 44 TYR QB 5.000 . 5.000 3.359 3.005 3.444 . 0 0 "[ . 1 . 2]" 1
79 1 42 GLU H 1 42 GLU HA 2.800 . 2.800 2.873 2.862 2.885 0.085 7 0 "[ . 1 . 2]" 1
80 1 42 GLU H 1 42 GLU QB 2.800 . 2.800 2.090 2.057 2.201 . 0 0 "[ . 1 . 2]" 1
81 1 42 GLU H 1 42 GLU QG 3.400 . 3.400 3.538 3.214 4.005 0.605 14 1 "[ . 1 +. 2]" 1
82 1 42 GLU H 1 43 ARG H 3.400 . 3.400 2.348 2.321 2.396 . 0 0 "[ . 1 . 2]" 1
83 1 42 GLU H 1 43 ARG QG 5.000 . 5.000 4.234 3.759 4.742 . 0 0 "[ . 1 . 2]" 1
84 1 42 GLU HA 1 42 GLU QB 2.800 . 2.800 2.499 2.287 2.543 . 0 0 "[ . 1 . 2]" 1
85 1 42 GLU HA 1 42 GLU QG 3.400 . 3.400 2.270 2.039 2.604 . 0 0 "[ . 1 . 2]" 1
86 1 42 GLU HA 1 43 ARG H 5.000 . 5.000 3.449 3.436 3.479 . 0 0 "[ . 1 . 2]" 1
87 1 42 GLU HA 1 45 THR H 5.000 . 5.000 3.494 3.114 3.835 . 0 0 "[ . 1 . 2]" 1
88 1 42 GLU QB 1 43 ARG H 3.400 . 3.400 3.002 2.936 3.036 . 0 0 "[ . 1 . 2]" 1
89 1 42 GLU QG 1 43 ARG H 5.000 . 5.000 4.494 3.782 4.724 . 0 0 "[ . 1 . 2]" 1
90 1 43 ARG H 1 43 ARG HA 2.800 . 2.800 2.824 2.796 2.849 0.049 8 0 "[ . 1 . 2]" 1
91 1 43 ARG H 1 43 ARG QB 2.800 . 2.800 2.260 2.176 2.425 . 0 0 "[ . 1 . 2]" 1
92 1 43 ARG H 1 43 ARG QG 5.000 . 5.000 2.640 2.282 2.962 . 0 0 "[ . 1 . 2]" 1
93 1 43 ARG H 1 44 TYR H 3.400 . 3.400 2.626 2.433 2.756 . 0 0 "[ . 1 . 2]" 1
94 1 43 ARG H 1 45 THR H 5.000 . 5.000 3.918 3.708 4.371 . 0 0 "[ . 1 . 2]" 1
95 1 43 ARG HA 1 43 ARG QB 2.800 . 2.800 2.389 2.137 2.481 . 0 0 "[ . 1 . 2]" 1
96 1 43 ARG HA 1 44 TYR H 3.400 . 3.400 3.531 3.473 3.562 0.162 16 0 "[ . 1 . 2]" 1
97 1 43 ARG HA 1 46 ALA H 3.400 . 3.400 3.523 3.197 3.651 0.251 19 0 "[ . 1 . 2]" 1
98 1 43 ARG QB 1 44 TYR H 3.400 . 3.400 2.627 2.157 3.415 0.015 10 0 "[ . 1 . 2]" 1
99 1 43 ARG QB 1 45 THR H 5.000 . 5.000 4.521 4.229 5.074 0.074 8 0 "[ . 1 . 2]" 1
100 1 44 TYR H 1 44 TYR HA 2.800 . 2.800 2.798 2.755 2.846 0.046 20 0 "[ . 1 . 2]" 1
101 1 44 TYR H 1 44 TYR QB 2.800 . 2.800 2.265 2.152 2.434 . 0 0 "[ . 1 . 2]" 1
102 1 44 TYR H 1 45 THR H 3.400 . 3.400 2.625 2.432 2.762 . 0 0 "[ . 1 . 2]" 1
103 1 44 TYR HA 1 44 TYR QB 2.800 . 2.800 2.394 2.171 2.490 . 0 0 "[ . 1 . 2]" 1
104 1 44 TYR HA 1 45 THR H 5.000 . 5.000 3.463 3.458 3.477 . 0 0 "[ . 1 . 2]" 1
105 1 44 TYR HA 1 47 GLY H 5.000 . 5.000 3.386 3.233 3.423 . 0 0 "[ . 1 . 2]" 1
106 1 44 TYR QB 1 45 THR H 3.400 . 3.400 3.011 2.819 3.470 0.070 17 0 "[ . 1 . 2]" 1
107 1 45 THR HA 1 46 ALA H 5.000 . 5.000 3.531 3.492 3.556 . 0 0 "[ . 1 . 2]" 1
108 1 45 THR HA 1 48 ILE H 5.000 . 5.000 3.631 3.171 3.897 . 0 0 "[ . 1 . 2]" 1
109 1 46 ALA H 1 46 ALA HA 2.800 . 2.800 2.842 2.790 2.876 0.076 1 0 "[ . 1 . 2]" 1
110 1 46 ALA HA 1 47 GLY H 5.000 . 5.000 3.524 3.493 3.556 . 0 0 "[ . 1 . 2]" 1
111 1 47 GLY H 1 48 ILE H 3.400 . 3.400 2.637 2.521 2.746 . 0 0 "[ . 1 . 2]" 1
112 1 48 ILE H 1 49 ASN H 3.400 . 3.400 2.706 2.520 2.849 . 0 0 "[ . 1 . 2]" 1
113 1 49 ASN H 1 49 ASN HA 2.800 . 2.800 2.799 2.770 2.821 0.021 12 0 "[ . 1 . 2]" 1
114 1 49 ASN HA 1 50 SER H 5.000 . 5.000 3.498 3.469 3.539 . 0 0 "[ . 1 . 2]" 1
115 1 49 ASN HA 1 52 VAL H 5.000 . 5.000 3.355 3.245 3.415 . 0 0 "[ . 1 . 2]" 1
116 1 49 ASN HA 1 53 SER H 5.000 . 5.000 3.880 3.683 4.437 . 0 0 "[ . 1 . 2]" 1
117 1 50 SER H 1 50 SER HA 2.800 . 2.800 2.774 2.752 2.797 . 0 0 "[ . 1 . 2]" 1
118 1 50 SER H 1 50 SER QB 2.800 . 2.800 2.130 2.050 2.299 . 0 0 "[ . 1 . 2]" 1
119 1 50 SER H 1 51 PHE H 2.800 . 2.800 2.982 2.758 3.092 0.292 8 0 "[ . 1 . 2]" 1
120 1 50 SER H 1 51 PHE QB 5.000 . 5.000 4.842 4.462 5.456 0.456 14 0 "[ . 1 . 2]" 1
121 1 50 SER H 1 52 VAL H 5.000 . 5.000 3.910 3.806 4.323 . 0 0 "[ . 1 . 2]" 1
122 1 50 SER HA 1 50 SER QB 2.800 . 2.800 2.496 2.401 2.542 . 0 0 "[ . 1 . 2]" 1
123 1 50 SER HA 1 51 PHE H 5.000 . 5.000 3.568 3.526 3.574 . 0 0 "[ . 1 . 2]" 1
124 1 50 SER HA 1 53 SER H 5.000 . 5.000 3.668 3.496 3.808 . 0 0 "[ . 1 . 2]" 1
125 1 50 SER QB 1 51 PHE H 3.400 . 3.400 2.248 1.988 2.648 . 0 0 "[ . 1 . 2]" 1
126 1 51 PHE H 1 51 PHE HA 2.800 . 2.800 2.801 2.784 2.843 0.043 20 0 "[ . 1 . 2]" 1
127 1 51 PHE H 1 51 PHE QB 2.800 . 2.800 2.354 2.068 2.800 . 2 0 "[ . 1 . 2]" 1
128 1 51 PHE H 1 52 VAL H 3.400 . 3.400 2.646 2.587 2.682 . 0 0 "[ . 1 . 2]" 1
129 1 51 PHE HA 1 52 VAL H 5.000 . 5.000 3.496 3.482 3.547 . 0 0 "[ . 1 . 2]" 1
130 1 51 PHE HA 1 54 GLY H 5.000 . 5.000 4.216 4.090 4.372 . 0 0 "[ . 1 . 2]" 1
131 1 51 PHE QB 1 52 VAL H 3.400 . 3.400 2.849 2.593 3.408 0.008 9 0 "[ . 1 . 2]" 1
132 1 52 VAL H 1 52 VAL HA 2.800 . 2.800 2.815 2.801 2.826 0.026 6 0 "[ . 1 . 2]" 1
133 1 52 VAL H 1 53 SER H 3.400 . 3.400 2.708 2.572 2.836 . 0 0 "[ . 1 . 2]" 1
134 1 52 VAL H 1 54 GLY H 5.000 . 5.000 4.924 4.658 5.070 0.070 13 0 "[ . 1 . 2]" 1
135 1 52 VAL HA 1 53 SER H 5.000 . 5.000 3.552 3.513 3.573 . 0 0 "[ . 1 . 2]" 1
136 1 52 VAL HA 1 54 GLY H 5.000 . 5.000 5.372 5.191 5.498 0.498 2 0 "[ . 1 . 2]" 1
137 1 52 VAL HA 1 55 VAL H 5.000 . 5.000 4.149 3.865 4.332 . 0 0 "[ . 1 . 2]" 1
138 1 52 VAL HA 1 56 ALA H 5.000 . 5.000 4.460 4.383 4.560 . 0 0 "[ . 1 . 2]" 1
139 1 53 SER H 1 53 SER HA 2.800 . 2.800 2.778 2.774 2.803 0.003 19 0 "[ . 1 . 2]" 1
140 1 53 SER H 1 54 GLY H 3.400 . 3.400 3.189 3.108 3.235 . 0 0 "[ . 1 . 2]" 1
141 1 53 SER H 1 57 SER HA 5.000 . 5.000 8.249 7.923 8.361 3.361 2 20 [*+****************-*] 1
142 1 53 SER HA 1 54 GLY H 3.400 . 3.400 3.575 3.570 3.582 0.182 4 0 "[ . 1 . 2]" 1
143 1 53 SER HA 1 56 ALA H 3.400 . 3.400 3.876 3.637 3.943 0.543 10 11 "[* * * ***+ * .** -]" 1
144 1 53 SER HA 1 57 SER H 5.000 . 5.000 3.352 3.055 3.447 . 0 0 "[ . 1 . 2]" 1
145 1 55 VAL H 1 56 ALA H 3.400 . 3.400 2.901 2.603 2.954 . 0 0 "[ . 1 . 2]" 1
146 1 55 VAL H 1 56 ALA HA 5.000 . 5.000 5.440 5.212 5.481 0.481 10 0 "[ . 1 . 2]" 1
147 1 56 ALA H 1 56 ALA HA 2.800 . 2.800 2.883 2.880 2.884 0.084 19 0 "[ . 1 . 2]" 1
148 1 56 ALA H 1 57 SER H 2.800 . 2.800 2.645 2.464 2.692 . 0 0 "[ . 1 . 2]" 1
149 1 56 ALA H 1 57 SER QB 5.000 . 5.000 4.652 4.256 5.057 0.057 3 0 "[ . 1 . 2]" 1
150 1 56 ALA HA 1 57 SER H 5.000 . 5.000 3.549 3.546 3.566 . 0 0 "[ . 1 . 2]" 1
151 1 57 SER H 1 57 SER HA 2.800 . 2.800 2.848 2.841 2.850 0.050 20 0 "[ . 1 . 2]" 1
152 1 57 SER H 1 57 SER QB 2.800 . 2.800 2.329 2.144 2.826 0.026 3 0 "[ . 1 . 2]" 1
153 1 57 SER HA 1 57 SER QB 2.800 . 2.800 2.303 2.134 2.498 . 0 0 "[ . 1 . 2]" 1
154 1 57 SER HA 1 58 GLY H 5.000 . 5.000 3.485 3.482 3.489 . 0 0 "[ . 1 . 2]" 1
155 1 58 GLY H 1 59 ALA H 2.800 . 2.800 2.980 2.855 3.035 0.235 11 0 "[ . 1 . 2]" 1
156 1 60 GLY H 1 61 SER H 3.400 . 3.400 2.772 1.924 3.883 0.483 12 0 "[ . 1 . 2]" 1
157 1 61 SER H 1 62 ILE H 3.400 . 3.400 2.821 1.978 3.407 0.007 17 0 "[ . 1 . 2]" 1
158 1 61 SER H 1 63 GLY H 5.000 . 5.000 4.684 2.789 6.161 1.161 17 4 "[ - . * *1 . + 2]" 1
159 1 62 ILE H 1 63 GLY H 3.400 . 3.400 2.557 1.844 3.402 0.002 6 0 "[ . 1 . 2]" 1
160 1 62 ILE HA 1 63 GLY H 2.800 . 2.800 3.154 2.549 3.522 0.722 7 10 "[* * * + 1 ** * * *-]" 1
161 1 63 GLY H 1 64 ARG H 5.000 . 5.000 3.016 2.266 3.409 . 0 0 "[ . 1 . 2]" 1
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