NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
629955 |
5v4c   |
30270 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5v4c
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 131
_Distance_constraint_stats_list.Viol_count 2268
_Distance_constraint_stats_list.Viol_total 40720.242
_Distance_constraint_stats_list.Viol_max 4.255
_Distance_constraint_stats_list.Viol_rms 0.6934
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3454
_Distance_constraint_stats_list.Viol_average_violations_only 0.5985
_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 ASN 38.621 1.664 8 29 "[*******+*-*** ****************]"
1 2 VAL 96.922 2.121 16 30 [*********-*****+**************]
1 3 HIS 107.071 3.973 11 30 [**********+****-**************]
1 4 THR 117.708 3.898 4 30 [***+***********-**************]
1 5 PHE 249.565 4.255 27 30 [******-*******************+***]
1 6 ARG 345.156 3.973 11 30 [**********+*****************-*]
1 7 GLY 106.817 3.898 4 30 [***+***********-**************]
1 8 ILE 255.720 3.659 16 30 [********-******+**************]
1 9 ASN 251.033 4.255 27 30 [******-*******************+***]
1 10 GLY 3.457 0.119 24 0 "[ . 1 . 2 . 3]"
1 11 HIS 149.201 3.443 22 30 [*********************+*******-]
1 12 ASN 77.199 1.875 28 30 [**********-****************+**]
1 13 SER 27.829 0.570 24 3 "[ . * . 2 +.- 3]"
1 14 SER 99.767 2.932 26 30 [*************************+****]
1 15 SER 96.085 1.875 28 30 [***************************+*-]
1 16 SER 70.965 1.078 17 30 [*********-******+*************]
1 17 LEU 169.632 2.932 26 30 [*************************+****]
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 VAL H 1 2 VAL HA 2.800 . 2.800 2.874 2.222 2.970 0.170 23 0 "[ . 1 . 2 . 3]" 1
2 1 3 HIS H 1 3 HIS HA 2.800 . 2.800 2.843 2.792 2.876 0.076 11 0 "[ . 1 . 2 . 3]" 1
3 1 4 THR H 1 4 THR HA 2.800 . 2.800 2.908 2.855 2.946 0.146 23 0 "[ . 1 . 2 . 3]" 1
4 1 5 PHE H 1 5 PHE HA 2.800 . 2.800 2.631 2.222 2.952 0.152 2 0 "[ . 1 . 2 . 3]" 1
5 1 6 ARG H 1 6 ARG HA 2.800 . 2.800 2.935 2.842 2.972 0.172 30 0 "[ . 1 . 2 . 3]" 1
6 1 8 ILE H 1 8 ILE HA 2.800 . 2.800 2.895 2.806 2.913 0.113 22 0 "[ . 1 . 2 . 3]" 1
7 1 9 ASN H 1 9 ASN HA 2.800 . 2.800 2.856 2.812 2.889 0.089 22 0 "[ . 1 . 2 . 3]" 1
8 1 11 HIS H 1 11 HIS HA 2.800 . 2.800 2.876 2.820 2.888 0.088 14 0 "[ . 1 . 2 . 3]" 1
9 1 12 ASN H 1 12 ASN HA 2.800 . 2.800 2.837 2.816 2.901 0.101 26 0 "[ . 1 . 2 . 3]" 1
10 1 13 SER H 1 13 SER HA 2.800 . 2.800 2.951 2.857 2.972 0.172 27 0 "[ . 1 . 2 . 3]" 1
11 1 14 SER H 1 14 SER HA 2.800 . 2.800 2.809 2.205 2.890 0.090 13 0 "[ . 1 . 2 . 3]" 1
12 1 15 SER H 1 15 SER HA 2.800 . 2.800 2.817 2.171 2.895 0.095 16 0 "[ . 1 . 2 . 3]" 1
13 1 16 SER H 1 16 SER HA 2.800 . 2.800 2.948 2.913 2.973 0.173 2 0 "[ . 1 . 2 . 3]" 1
14 1 17 LEU H 1 17 LEU HA 2.800 . 2.800 2.916 2.894 2.933 0.133 2 0 "[ . 1 . 2 . 3]" 1
15 1 2 VAL H 1 2 VAL HB 3.500 2.800 3.500 2.609 2.542 3.471 0.258 20 0 "[ . 1 . 2 . 3]" 1
16 1 2 VAL H 1 2 VAL QG 2.800 . 5.200 2.342 2.053 3.094 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 2 VAL HA 1 2 VAL HB 2.800 . 2.800 3.015 2.971 3.021 0.221 16 0 "[ . 1 . 2 . 3]" 1
18 1 2 VAL HA 1 2 VAL QG 3.500 2.800 5.900 2.231 2.209 2.239 0.591 8 30 [*******+*********************-] 1
19 1 3 HIS H 1 3 HIS HB2 2.800 . 2.800 2.212 2.118 2.264 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 3 HIS H 1 3 HIS HB3 2.800 . 2.800 2.843 2.774 2.878 0.078 30 0 "[ . 1 . 2 . 3]" 1
21 1 3 HIS HB2 1 3 HIS HD2 3.500 2.800 4.500 3.618 3.321 3.806 . 0 0 "[ . 1 . 2 . 3]" 1
22 1 3 HIS HB3 1 3 HIS HD2 3.500 2.800 4.500 3.070 2.607 3.863 0.193 22 0 "[ . 1 . 2 . 3]" 1
23 1 4 THR H 1 4 THR HB 5.500 3.500 6.500 3.554 2.308 3.614 1.192 23 1 "[ . 1 . 2 + . 3]" 1
24 1 4 THR H 1 4 THR MG 2.800 . 3.800 2.695 2.512 3.144 . 0 0 "[ . 1 . 2 . 3]" 1
25 1 4 THR HA 1 4 THR HB 2.800 . 2.800 2.553 2.539 2.765 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 4 THR HA 1 4 THR MG 2.800 . 3.800 2.376 2.327 3.163 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 5 PHE HA 1 5 PHE QD 3.500 2.800 5.500 3.123 2.412 3.783 0.388 11 0 "[ . 1 . 2 . 3]" 1
28 1 6 ARG H 1 6 ARG QB 3.500 2.800 4.500 2.150 1.966 2.303 0.834 22 29 "[*************** *****+******-*]" 1
29 1 6 ARG H 1 6 ARG QG 2.800 . 3.800 3.995 3.735 4.157 0.357 30 0 "[ . 1 . 2 . 3]" 1
30 1 6 ARG H 1 6 ARG QD 5.500 3.500 6.500 4.235 3.567 4.945 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 6 ARG HA 1 6 ARG QD 3.500 3.500 4.500 2.728 2.379 3.497 1.121 26 24 "[****.****1****.-****** **+** 3]" 1
32 1 6 ARG HA 1 6 ARG QB 2.800 . 2.800 2.519 2.466 2.544 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 6 ARG HA 1 6 ARG QG 3.500 2.800 4.500 2.442 2.320 2.527 0.480 29 0 "[ . 1 . 2 . 3]" 1
34 1 6 ARG QB 1 6 ARG QD 3.500 2.800 5.500 2.363 2.317 2.399 0.483 10 0 "[ . 1 . 2 . 3]" 1
35 1 6 ARG QG 1 6 ARG QH 2.800 . 6.200 3.108 2.520 3.640 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 6 ARG QD 1 6 ARG QH 2.800 . 6.200 2.058 1.865 2.139 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 8 ILE H 1 8 ILE HB 3.500 2.800 3.500 2.427 2.406 2.451 0.394 24 0 "[ . 1 . 2 . 3]" 1
38 1 8 ILE H 1 8 ILE QG 2.800 . 2.800 2.853 2.681 2.936 0.136 22 0 "[ . 1 . 2 . 3]" 1
39 1 8 ILE H 1 8 ILE MD 3.500 3.500 4.500 1.823 1.773 2.082 1.727 11 30 [**********+**************-****] 1
40 1 8 ILE HA 1 8 ILE HB 2.800 . 2.800 3.031 3.026 3.033 0.233 24 0 "[ . 1 . 2 . 3]" 1
41 1 8 ILE HA 1 8 ILE QG 2.800 2.800 2.800 2.433 2.415 2.444 0.385 29 0 "[ . 1 . 2 . 3]" 1
42 1 8 ILE HA 1 8 ILE MD 3.500 3.500 4.500 3.543 3.512 3.573 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 8 ILE HB 1 8 ILE QG 2.800 . 2.800 2.515 2.511 2.519 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 8 ILE HB 1 8 ILE MD 2.800 . 3.800 2.279 2.110 2.301 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 9 ASN H 1 9 ASN QB 3.500 2.800 3.500 2.157 2.112 2.206 0.688 11 30 [**********+**********-********] 1
46 1 9 ASN HA 1 9 ASN QB 2.800 . 2.800 2.424 2.413 2.433 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 9 ASN HA 1 9 ASN QD 2.800 . 2.800 4.063 3.328 4.098 1.298 29 30 [*****************-**********+*] 1
48 1 9 ASN QB 1 9 ASN QD 2.800 2.800 2.800 2.283 2.242 2.287 0.558 18 30 [******-**********+************] 1
49 1 11 HIS H 1 11 HIS QB 2.800 . 2.800 2.232 2.173 2.375 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 11 HIS QB 1 11 HIS HD2 2.800 . 2.800 2.608 2.539 3.252 0.452 26 0 "[ . 1 . 2 . 3]" 1
51 1 12 ASN HA 1 12 ASN HD22 3.500 2.800 5.500 3.789 2.297 4.568 0.503 11 1 "[ . 1+ . 2 . 3]" 1
52 1 13 SER HA 1 13 SER HB2 2.800 . 2.800 2.823 2.486 3.043 0.243 22 0 "[ . 1 . 2 . 3]" 1
53 1 13 SER HA 1 13 SER HB3 2.800 . 2.800 2.701 2.474 3.021 0.221 10 0 "[ . 1 . 2 . 3]" 1
54 1 13 SER H 1 13 SER HB3 3.500 2.800 3.500 3.295 2.666 3.640 0.140 22 0 "[ . 1 . 2 . 3]" 1
55 1 13 SER H 1 13 SER HB2 3.500 2.800 3.500 2.641 2.230 3.607 0.570 24 3 "[ . * . 2 +.- 3]" 1
56 1 14 SER HA 1 14 SER QB 2.800 . 2.800 2.334 2.290 2.352 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 14 SER H 1 14 SER QB 3.500 3.500 3.500 2.430 2.353 3.011 1.147 27 28 "[*********1************* *-+***]" 1
58 1 15 SER HA 1 15 SER QB 2.800 . 2.800 2.344 2.175 2.419 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 15 SER H 1 15 SER QB 2.800 . 2.800 2.440 2.225 2.623 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 16 SER HA 1 16 SER HB2 2.800 . 2.800 2.698 2.399 3.052 0.252 2 0 "[ . 1 . 2 . 3]" 1
61 1 16 SER HA 1 16 SER HB3 2.800 . 2.800 2.722 2.472 3.051 0.251 21 0 "[ . 1 . 2 . 3]" 1
62 1 16 SER H 1 16 SER HB3 3.500 2.800 3.500 2.999 2.490 3.692 0.310 21 0 "[ . 1 . 2 . 3]" 1
63 1 16 SER H 1 16 SER HB2 3.500 2.800 3.500 2.804 2.258 3.688 0.542 24 2 "[ . - . 2 +. 3]" 1
64 1 17 LEU H 1 17 LEU QB 2.800 . 3.800 2.171 2.160 2.189 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 17 LEU H 1 17 LEU HG 2.800 . 3.800 3.841 3.827 3.864 0.064 2 0 "[ . 1 . 2 . 3]" 1
66 1 17 LEU H 1 17 LEU QD 3.500 2.800 4.500 2.328 2.303 2.366 0.497 10 0 "[ . 1 . 2 . 3]" 1
67 1 17 LEU HA 1 17 LEU HG 3.500 2.800 3.500 3.749 3.726 3.760 0.260 10 0 "[ . 1 . 2 . 3]" 1
68 1 17 LEU HA 1 17 LEU QD 3.500 3.500 4.500 2.195 2.179 2.203 1.321 27 30 [********************-*****+***] 1
69 1 17 LEU MD1 1 17 LEU MD2 3.500 2.800 5.500 2.112 2.110 2.114 0.690 13 30 [************+************-****] 1
70 1 2 VAL H 1 3 HIS H 2.800 . 2.800 2.786 2.219 3.379 0.579 8 1 "[ . + 1 . 2 . 3]" 1
71 1 3 HIS H 1 4 THR H 2.800 . 2.800 2.876 2.756 2.994 0.194 30 0 "[ . 1 . 2 . 3]" 1
72 1 4 THR H 1 5 PHE H 2.800 . 2.800 2.862 2.528 2.968 0.168 22 0 "[ . 1 . 2 . 3]" 1
73 1 5 PHE H 1 6 ARG H 2.800 . 2.800 4.350 2.973 4.687 1.887 30 29 "[********-****** *************+]" 1
74 1 6 ARG H 1 7 GLY H 2.800 . 2.800 2.838 2.651 3.038 0.238 22 0 "[ . 1 . 2 . 3]" 1
75 1 7 GLY H 1 8 ILE H 2.800 . 2.800 2.473 2.347 2.592 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 8 ILE H 1 9 ASN H 3.500 2.800 3.500 2.728 2.683 2.933 0.117 14 0 "[ . 1 . 2 . 3]" 1
77 1 9 ASN H 1 10 GLY H 3.500 2.800 3.500 2.842 2.704 2.957 0.096 22 0 "[ . 1 . 2 . 3]" 1
78 1 10 GLY H 1 11 HIS H 3.500 2.800 3.500 3.058 2.984 3.109 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 11 HIS H 1 12 ASN H 3.500 2.800 3.500 2.780 2.731 2.991 0.069 5 0 "[ . 1 . 2 . 3]" 1
80 1 12 ASN H 1 13 SER H 3.500 2.800 3.500 2.907 2.598 2.997 0.202 26 0 "[ . 1 . 2 . 3]" 1
81 1 13 SER H 1 14 SER H 2.800 . 2.800 2.432 2.262 2.728 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 14 SER H 1 15 SER H 3.500 2.800 3.500 2.764 1.959 2.888 0.841 10 3 "[ . + . 2 *.- 3]" 1
83 1 15 SER H 1 16 SER H 3.500 2.800 3.500 2.793 2.488 2.863 0.312 24 0 "[ . 1 . 2 . 3]" 1
84 1 16 SER H 1 17 LEU H 3.500 2.800 3.500 4.447 4.223 4.578 1.078 17 30 [-***************+*************] 1
85 1 1 ASN HA 1 2 VAL H 2.800 . 2.800 2.597 2.277 3.428 0.628 8 2 "[ . + - . 2 . 3]" 1
86 1 2 VAL HA 1 3 HIS H 3.500 2.800 3.500 3.608 3.464 3.629 0.129 14 0 "[ . 1 . 2 . 3]" 1
87 1 3 HIS HA 1 4 THR H 3.500 2.800 3.500 3.573 3.563 3.593 0.093 23 0 "[ . 1 . 2 . 3]" 1
88 1 4 THR HA 1 5 PHE H 3.500 2.800 3.500 3.602 3.579 3.616 0.116 29 0 "[ . 1 . 2 . 3]" 1
89 1 5 PHE HA 1 6 ARG H 3.500 2.800 3.500 2.200 2.096 2.967 0.704 9 27 "[*****-**+*** ** ***** ********]" 1
90 1 6 ARG HA 1 7 GLY H 3.500 2.800 3.500 3.564 3.538 3.586 0.086 5 0 "[ . 1 . 2 . 3]" 1
91 1 7 GLY QA 1 8 ILE H 2.800 . 3.800 2.529 2.454 2.591 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 8 ILE HA 1 9 ASN H 2.800 . 3.800 3.580 3.558 3.587 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 9 ASN HA 1 10 GLY H 3.500 2.800 3.500 3.603 3.593 3.619 0.119 24 0 "[ . 1 . 2 . 3]" 1
94 1 10 GLY QA 1 11 HIS H 2.800 . 3.800 2.651 2.616 2.690 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 11 HIS HA 1 12 ASN H 2.800 . 2.800 3.628 3.615 3.655 0.855 26 30 [*****-*******************+****] 1
96 1 12 ASN HA 1 13 SER H 3.500 2.800 3.500 3.569 3.530 3.593 0.093 22 0 "[ . 1 . 2 . 3]" 1
97 1 13 SER HA 1 14 SER H 3.500 2.800 3.500 3.609 3.186 3.667 0.167 22 0 "[ . 1 . 2 . 3]" 1
98 1 14 SER HA 1 15 SER H 3.500 2.800 3.500 3.495 2.481 3.618 0.319 26 0 "[ . 1 . 2 . 3]" 1
99 1 15 SER HA 1 16 SER H 2.800 . 2.800 3.432 2.696 3.548 0.748 14 27 "[*********1***+********* * -***]" 1
100 1 16 SER HA 1 17 LEU H 2.800 . 2.800 2.157 2.140 2.190 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 8 ILE HB 1 9 ASN H 2.800 . 2.800 2.281 2.251 2.370 . 0 0 "[ . 1 . 2 . 3]" 1
102 1 8 ILE QG 1 9 ASN H 5.500 3.500 5.500 4.266 4.252 4.312 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 8 ILE MD 1 9 ASN H 5.500 3.500 6.500 3.679 3.578 3.697 . 0 0 "[ . 1 . 2 . 3]" 1
104 1 2 VAL HB 1 3 HIS H 3.500 2.800 3.500 2.666 2.262 2.942 0.538 16 1 "[ . 1 .+ 2 . 3]" 1
105 1 2 VAL QG 1 3 HIS H 2.800 . 5.200 3.226 2.760 3.406 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 6 ARG QG 1 7 GLY H 5.500 3.500 6.500 3.854 3.558 4.166 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 1 ASN QB 1 2 VAL H 2.800 . 2.800 3.402 3.085 3.761 0.961 16 28 "[*-***** ***** *+**************]" 1
108 1 5 PHE HA 1 6 ARG QG 5.500 3.500 6.500 5.632 5.108 6.314 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 2 VAL QG 1 3 HIS HA 2.800 . 5.200 3.574 3.487 3.766 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 3 HIS HA 1 5 PHE H 5.500 3.500 5.500 5.629 5.268 5.975 0.475 11 0 "[ . 1 . 2 . 3]" 1
111 1 5 PHE HA 1 7 GLY H 5.500 3.500 5.500 4.833 4.627 5.220 . 0 0 "[ . 1 . 2 . 3]" 1
112 1 11 HIS HA 1 13 SER H 5.500 3.500 5.500 4.231 4.102 4.452 . 0 0 "[ . 1 . 2 . 3]" 1
113 1 12 ASN HA 1 14 SER H 5.500 3.500 5.500 5.127 3.450 5.329 0.050 26 0 "[ . 1 . 2 . 3]" 1
114 1 14 SER HA 1 16 SER H 5.500 3.500 5.500 3.905 3.782 4.272 . 0 0 "[ . 1 . 2 . 3]" 1
115 1 2 VAL HA 1 5 PHE H 5.500 3.500 5.500 4.800 3.984 5.142 . 0 0 "[ . 1 . 2 . 3]" 1
116 1 3 HIS HA 1 6 ARG H 5.500 3.500 5.500 8.255 6.784 9.473 3.973 11 30 [*-********+*******************] 1
117 1 4 THR HA 1 7 GLY H 5.500 3.500 5.500 8.951 6.141 9.398 3.898 4 30 [***+***********-**************] 1
118 1 5 PHE HA 1 8 ILE H 5.500 3.500 5.500 6.295 5.259 7.431 1.931 16 13 "[** .* * * .+ **2*- .** *3]" 1
119 1 6 ARG HA 1 9 ASN H 5.500 3.500 5.500 8.343 8.079 8.549 3.049 2 30 [*+**********-*****************] 1
120 1 8 ILE HA 1 11 HIS H 5.500 3.500 5.500 4.423 4.096 4.675 . 0 0 "[ . 1 . 2 . 3]" 1
121 1 9 ASN HA 1 12 ASN H 5.500 3.500 5.500 3.573 3.543 3.598 . 0 0 "[ . 1 . 2 . 3]" 1
122 1 11 HIS HA 1 14 SER H 5.500 3.500 5.500 3.692 3.334 3.762 0.166 24 0 "[ . 1 . 2 . 3]" 1
123 1 14 SER HA 1 17 LEU H 5.500 3.500 5.500 7.336 6.625 8.432 2.932 26 30 [*********************-***+****] 1
124 1 1 ASN HA 1 5 PHE H 3.500 3.500 4.500 4.598 2.770 6.164 1.664 8 19 "[** .*-+ 1 ** *****2 * **** **]" 1
125 1 2 VAL HA 1 6 ARG H 5.500 3.500 5.500 6.591 5.833 7.621 2.121 16 28 "[* *************+**-*** *******]" 1
126 1 5 PHE HA 1 9 ASN H 5.500 3.500 5.500 8.354 7.256 9.755 4.255 27 30 [********-*****************+***] 1
127 1 9 ASN HA 1 13 SER H 5.500 3.500 5.500 4.580 4.162 4.966 . 0 0 "[ . 1 . 2 . 3]" 1
128 1 11 HIS HA 1 15 SER H 5.500 3.500 5.500 2.814 2.064 3.016 1.436 10 29 "[*********+*********** *******-]" 1
129 1 5 PHE QB 1 8 ILE HA 5.500 3.500 6.500 8.005 6.192 10.159 3.659 16 26 "[********-* * *.+***** ********]" 1
130 1 8 ILE HB 1 11 HIS HA 5.500 3.500 5.500 8.817 8.613 8.943 3.443 22 30 [*********************+******-*] 1
131 1 12 ASN QB 1 15 SER HA 5.500 3.500 6.500 8.062 6.703 8.375 1.875 28 27 "[*********1***-********* * *+**]" 1
stop_
save_
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