NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
396438 |
1sf1   |
1344 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1sf1
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 137
_Distance_constraint_stats_list.Viol_count 226
_Distance_constraint_stats_list.Viol_total 11845.075
_Distance_constraint_stats_list.Viol_max 30.116
_Distance_constraint_stats_list.Viol_rms 2.7127
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3843
_Distance_constraint_stats_list.Viol_average_violations_only 3.4941
_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 GLY 335.975 30.116 6 15 [*****+***-*****]
1 2 ILE 427.780 27.122 6 15 [*****+**-******]
1 3 VAL 0.065 0.044 7 0 "[ . 1 .]"
1 4 GLU 4.189 0.507 6 1 "[ .+ 1 .]"
1 5 GLN 3.970 0.703 14 4 "[ .- ** +.]"
1 6 CYS 6.896 0.840 6 6 "[ * .+* 1 -* *]"
1 7 CYS 6.850 0.840 6 6 "[ * .+* 1 -* *]"
1 8 THR 0.000 0.000 . 0 "[ . 1 .]"
2 1 PHE 0.002 0.002 3 0 "[ . 1 .]"
2 2 VAL 0.070 0.068 8 0 "[ . 1 .]"
2 3 ASN 0.043 0.042 15 0 "[ . 1 .]"
2 4 GLN 0.293 0.157 4 0 "[ . 1 .]"
2 5 HIS 0.183 0.157 4 0 "[ . 1 .]"
2 6 LEU 0.192 0.080 3 0 "[ . 1 .]"
2 7 CYS 0.668 0.220 6 0 "[ . 1 .]"
2 8 GLY 0.280 0.078 8 0 "[ . 1 .]"
2 9 SER 0.025 0.025 2 0 "[ . 1 .]"
2 10 HIS 0.083 0.067 12 0 "[ . 1 .]"
2 11 LEU 0.303 0.220 6 0 "[ . 1 .]"
2 12 VAL 2.274 0.182 9 0 "[ . 1 .]"
2 13 GLU 6.500 0.260 3 0 "[ . 1 .]"
2 14 ALA 6.322 0.208 13 0 "[ . 1 .]"
2 15 LEU 112.353 9.531 4 15 [***+****-******]
2 16 TYR 0.148 0.030 12 0 "[ . 1 .]"
2 17 LEU 0.000 0.000 . 0 "[ . 1 .]"
2 18 VAL 0.992 0.146 9 0 "[ . 1 .]"
2 19 CYS 0.000 0.000 . 0 "[ . 1 .]"
2 20 GLY 0.206 0.058 13 0 "[ . 1 .]"
2 21 GLU 336.079 30.116 6 15 [*****+***-*****]
2 22 ARG 318.767 27.122 6 15 [-****+*********]
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 GLY CA 1 3 VAL CA . 4.700 7.200 6.471 5.511 7.206 0.006 12 0 "[ . 1 .]" 1
2 1 1 GLY CA 2 21 GLU CA . 4.700 7.200 29.598 26.668 37.316 30.116 6 15 [*****+***-*****] 1
3 1 1 GLY QA 1 2 ILE H 3.400 . 4.400 2.491 2.104 2.920 . 0 0 "[ . 1 .]" 1
4 1 2 ILE CA 1 4 GLU CA . 4.700 7.200 6.450 6.254 6.622 . 0 0 "[ . 1 .]" 1
5 1 2 ILE CA 2 22 ARG CA . 4.700 7.200 28.445 22.586 34.322 27.122 6 15 [-****+*********] 1
6 1 2 ILE H 1 2 ILE HB 3.400 . 4.400 3.073 2.420 3.960 . 0 0 "[ . 1 .]" 1
7 1 2 ILE HA 1 3 VAL H 2.700 . 2.700 2.327 2.182 2.744 0.044 7 0 "[ . 1 .]" 1
8 1 2 ILE MD 2 15 LEU QD 2.700 . 5.700 12.970 8.910 15.231 9.531 4 15 [***+****-******] 1
9 1 3 VAL CA 1 5 GLN CA . 4.700 7.200 6.300 5.741 6.946 . 0 0 "[ . 1 .]" 1
10 1 3 VAL H 1 4 GLU H 5.000 . 5.000 4.648 4.571 4.696 . 0 0 "[ . 1 .]" 1
11 1 4 GLU CA 1 6 CYS CA . 4.700 7.200 6.558 5.506 7.246 0.046 15 0 "[ . 1 .]" 1
12 1 4 GLU H 1 4 GLU HA 2.700 . 2.700 2.728 2.309 2.999 0.299 1 0 "[ . 1 .]" 1
13 1 4 GLU H 1 4 GLU QB 2.700 . 3.700 3.072 2.661 3.393 . 0 0 "[ . 1 .]" 1
14 1 4 GLU H 1 5 GLN H 3.400 . 3.400 2.987 2.356 3.776 0.376 3 0 "[ . 1 .]" 1
15 1 4 GLU HA 1 5 GLN H 2.700 . 2.700 2.625 2.333 3.207 0.507 6 1 "[ .+ 1 .]" 1
16 1 5 GLN CA 1 7 CYS CA . 4.700 7.200 5.892 5.177 6.929 . 0 0 "[ . 1 .]" 1
17 1 5 GLN H 1 5 GLN HG2 3.400 . 4.400 3.816 2.024 5.103 0.703 14 3 "[ . -* +.]" 1
18 1 6 CYS CA 1 8 THR CA . 4.700 7.200 6.020 5.289 6.260 . 0 0 "[ . 1 .]" 1
19 1 6 CYS HA 1 7 CYS H 2.700 . 2.700 3.092 2.191 3.540 0.840 6 6 "[ * .+* 1 -* *]" 1
20 1 7 CYS H 1 7 CYS QB 3.400 . 4.400 2.782 2.235 3.218 . 0 0 "[ . 1 .]" 1
21 1 8 THR HA 1 8 THR MG 3.400 . 4.400 2.499 1.995 3.202 . 0 0 "[ . 1 .]" 1
22 2 1 PHE CA 2 3 ASN CA . 4.700 7.200 6.398 5.797 6.985 . 0 0 "[ . 1 .]" 1
23 2 1 PHE HA 2 2 VAL H 2.700 . 2.700 2.368 2.211 2.702 0.002 3 0 "[ . 1 .]" 1
24 2 2 VAL CA 2 4 GLN CA . 4.700 7.200 6.644 5.798 7.268 0.068 8 0 "[ . 1 .]" 1
25 2 2 VAL H 2 3 ASN H 5.000 . 5.000 3.944 2.721 4.666 . 0 0 "[ . 1 .]" 1
26 2 2 VAL HA 2 2 VAL MG1 3.400 . 4.400 2.403 2.053 3.215 . 0 0 "[ . 1 .]" 1
27 2 2 VAL HA 2 2 VAL MG2 3.400 . 4.400 2.549 2.279 3.208 . 0 0 "[ . 1 .]" 1
28 2 2 VAL HA 2 3 ASN H 2.700 . 2.700 2.363 2.185 2.700 0.000 4 0 "[ . 1 .]" 1
29 2 3 ASN CA 2 5 HIS CA . 4.700 7.200 5.897 5.102 6.736 . 0 0 "[ . 1 .]" 1
30 2 3 ASN H 2 3 ASN QB 3.400 . 4.400 2.880 2.166 3.454 . 0 0 "[ . 1 .]" 1
31 2 3 ASN HA 2 4 GLN H 2.700 . 2.700 2.402 2.192 2.742 0.042 15 0 "[ . 1 .]" 1
32 2 4 GLN CA 2 6 LEU CA . 4.700 7.200 6.434 5.339 7.073 . 0 0 "[ . 1 .]" 1
33 2 4 GLN H 2 5 HIS H 3.400 . 3.400 3.106 2.641 3.415 0.015 3 0 "[ . 1 .]" 1
34 2 4 GLN HA 2 4 GLN QG 3.400 . 4.400 2.426 1.970 3.335 . 0 0 "[ . 1 .]" 1
35 2 4 GLN HA 2 5 HIS H 2.700 . 2.700 2.595 2.287 2.857 0.157 4 0 "[ . 1 .]" 1
36 2 5 HIS CA 2 7 CYS CA . 4.700 7.200 6.653 5.449 7.042 . 0 0 "[ . 1 .]" 1
37 2 5 HIS H 2 5 HIS QB 3.400 . 4.400 2.765 2.120 3.202 . 0 0 "[ . 1 .]" 1
38 2 5 HIS HA 2 6 LEU H 2.700 . 2.700 2.379 2.184 2.700 . 0 0 "[ . 1 .]" 1
39 2 6 LEU CA 2 8 GLY CA . 4.700 7.200 6.291 5.383 6.893 . 0 0 "[ . 1 .]" 1
40 2 6 LEU H 2 6 LEU MD1 3.400 . 4.400 3.236 1.770 3.915 . 0 0 "[ . 1 .]" 1
41 2 6 LEU H 2 6 LEU MD2 3.400 . 4.400 3.221 1.744 3.954 . 0 0 "[ . 1 .]" 1
42 2 6 LEU HA 2 6 LEU MD2 3.400 . 4.400 2.830 1.900 3.775 . 0 0 "[ . 1 .]" 1
43 2 6 LEU HA 2 7 CYS H 2.700 . 2.700 2.504 2.214 2.780 0.080 3 0 "[ . 1 .]" 1
44 2 6 LEU HA 2 10 HIS QB 3.400 . 4.400 3.258 2.293 4.146 . 0 0 "[ . 1 .]" 1
45 2 6 LEU MD1 2 10 HIS QB 5.000 . 7.000 4.320 1.748 5.305 . 0 0 "[ . 1 .]" 1
46 2 6 LEU MD2 2 10 HIS QB 5.000 . 7.000 3.653 1.809 5.148 . 0 0 "[ . 1 .]" 1
47 2 7 CYS CA 2 9 SER CA . 4.700 7.200 6.063 5.327 6.864 . 0 0 "[ . 1 .]" 1
48 2 7 CYS H 2 7 CYS QB 2.700 . 3.700 2.993 2.137 3.428 . 0 0 "[ . 1 .]" 1
49 2 7 CYS H 2 8 GLY H 5.000 . 5.000 3.976 2.115 4.695 . 0 0 "[ . 1 .]" 1
50 2 7 CYS HA 2 8 GLY H 2.700 . 2.700 2.548 2.201 2.778 0.078 8 0 "[ . 1 .]" 1
51 2 7 CYS HA 2 11 LEU QB 3.400 . 4.400 3.500 1.820 3.867 . 0 0 "[ . 1 .]" 1
52 2 7 CYS HA 2 11 LEU MD1 3.400 . 4.400 2.644 1.795 3.571 . 0 0 "[ . 1 .]" 1
53 2 7 CYS HA 2 11 LEU MD2 3.400 . 4.400 3.448 1.825 3.716 . 0 0 "[ . 1 .]" 1
54 2 7 CYS HA 2 11 LEU HG 3.400 . 3.400 2.298 1.921 3.620 0.220 6 0 "[ . 1 .]" 1
55 2 8 GLY CA 2 10 HIS CA . 4.700 7.200 5.606 5.113 6.479 . 0 0 "[ . 1 .]" 1
56 2 8 GLY H 2 9 SER H 3.400 . 3.400 2.806 2.133 3.425 0.025 2 0 "[ . 1 .]" 1
57 2 8 GLY QA 2 9 SER H 2.700 . 3.700 2.557 2.196 2.955 . 0 0 "[ . 1 .]" 1
58 2 9 SER CA 2 11 LEU CA . 4.700 7.200 5.707 5.288 6.187 . 0 0 "[ . 1 .]" 1
59 2 9 SER H 2 9 SER QB 2.700 . 3.700 2.912 2.172 3.468 . 0 0 "[ . 1 .]" 1
60 2 9 SER HA 2 10 HIS H 5.000 . 5.000 3.345 3.107 3.597 . 0 0 "[ . 1 .]" 1
61 2 9 SER HA 2 12 VAL MG1 3.400 . 4.400 3.230 2.705 3.571 . 0 0 "[ . 1 .]" 1
62 2 9 SER HA 2 12 VAL MG2 3.400 . 4.400 3.195 1.771 3.636 . 0 0 "[ . 1 .]" 1
63 2 9 SER QB 2 10 HIS H 5.000 . 6.000 3.359 2.247 3.915 . 0 0 "[ . 1 .]" 1
64 2 10 HIS CA 2 12 VAL CA . 4.700 7.200 5.420 5.054 5.809 . 0 0 "[ . 1 .]" 1
65 2 10 HIS H 2 10 HIS QB 3.400 . 4.400 2.234 2.062 2.387 . 0 0 "[ . 1 .]" 1
66 2 10 HIS H 2 11 LEU H 2.700 . 2.700 2.452 2.130 2.767 0.067 12 0 "[ . 1 .]" 1
67 2 10 HIS HA 2 13 GLU QB 3.400 . 4.400 3.311 2.518 3.852 . 0 0 "[ . 1 .]" 1
68 2 11 LEU CA 2 13 GLU CA . 4.700 7.200 5.426 5.074 5.753 . 0 0 "[ . 1 .]" 1
69 2 11 LEU HA 2 11 LEU MD1 3.400 . 4.400 3.596 1.894 3.774 . 0 0 "[ . 1 .]" 1
70 2 11 LEU HA 2 11 LEU MD2 3.400 . 4.400 2.108 1.812 3.722 . 0 0 "[ . 1 .]" 1
71 2 11 LEU HA 2 12 VAL H 5.000 . 5.000 3.522 3.484 3.572 . 0 0 "[ . 1 .]" 1
72 2 11 LEU HA 2 14 ALA MB 3.400 . 4.400 3.024 2.397 3.382 . 0 0 "[ . 1 .]" 1
73 2 11 LEU QB 2 15 LEU QD 5.000 . 7.000 3.430 2.578 4.214 . 0 0 "[ . 1 .]" 1
74 2 12 VAL CA 2 14 ALA CA . 4.700 7.200 5.709 5.219 6.275 . 0 0 "[ . 1 .]" 1
75 2 12 VAL H 2 12 VAL MG1 2.700 . 3.700 2.996 2.168 3.302 . 0 0 "[ . 1 .]" 1
76 2 12 VAL H 2 12 VAL MG2 2.700 . 3.700 2.857 1.823 3.307 . 0 0 "[ . 1 .]" 1
77 2 12 VAL H 2 13 GLU H 3.400 . 3.400 2.835 2.596 3.008 . 0 0 "[ . 1 .]" 1
78 2 12 VAL HA 2 12 VAL MG1 3.400 . 4.400 2.807 2.169 3.081 . 0 0 "[ . 1 .]" 1
79 2 12 VAL HA 2 12 VAL MG2 3.400 . 4.400 2.377 1.944 3.218 . 0 0 "[ . 1 .]" 1
80 2 12 VAL HA 2 13 GLU H 3.400 . 3.400 3.552 3.459 3.582 0.182 9 0 "[ . 1 .]" 1
81 2 12 VAL HA 2 15 LEU QB 3.400 . 4.400 2.396 2.110 3.220 . 0 0 "[ . 1 .]" 1
82 2 12 VAL HA 2 15 LEU QD 5.000 . 6.000 3.208 2.743 3.908 . 0 0 "[ . 1 .]" 1
83 2 12 VAL MG1 2 16 TYR QD 3.400 . 6.400 3.379 2.063 4.688 . 0 0 "[ . 1 .]" 1
84 2 12 VAL MG1 2 16 TYR QE 3.400 . 6.400 3.380 2.632 4.144 . 0 0 "[ . 1 .]" 1
85 2 12 VAL MG2 2 16 TYR QD 3.400 . 6.400 3.616 2.663 4.559 . 0 0 "[ . 1 .]" 1
86 2 12 VAL MG2 2 16 TYR QE 3.400 . 6.400 3.244 2.261 4.079 . 0 0 "[ . 1 .]" 1
87 2 13 GLU CA 2 15 LEU CA . 4.700 7.200 5.133 5.066 5.385 . 0 0 "[ . 1 .]" 1
88 2 13 GLU H 2 13 GLU HA 2.700 . 2.700 2.815 2.767 2.960 0.260 3 0 "[ . 1 .]" 1
89 2 13 GLU H 2 13 GLU QB 2.700 . 3.700 2.191 2.042 2.517 . 0 0 "[ . 1 .]" 1
90 2 13 GLU HA 2 13 GLU QG 3.400 . 4.400 2.260 1.973 3.312 . 0 0 "[ . 1 .]" 1
91 2 13 GLU HA 2 14 ALA H 3.400 . 3.400 3.567 3.545 3.578 0.178 12 0 "[ . 1 .]" 1
92 2 13 GLU HA 2 16 TYR QB 2.700 . 3.700 2.477 2.099 2.851 . 0 0 "[ . 1 .]" 1
93 2 13 GLU QB 2 14 ALA H 3.400 . 4.400 2.179 1.899 3.371 . 0 0 "[ . 1 .]" 1
94 2 14 ALA CA 2 16 TYR CA . 4.700 7.200 5.523 5.330 5.630 . 0 0 "[ . 1 .]" 1
95 2 14 ALA H 2 14 ALA HA 2.700 . 2.700 2.811 2.783 2.908 0.208 13 0 "[ . 1 .]" 1
96 2 14 ALA H 2 14 ALA MB 2.700 . 3.700 2.236 2.176 2.262 . 0 0 "[ . 1 .]" 1
97 2 14 ALA H 2 15 LEU H 2.700 . 2.700 2.734 2.450 2.801 0.101 8 0 "[ . 1 .]" 1
98 2 14 ALA HA 2 15 LEU H 3.400 . 3.400 3.480 3.464 3.503 0.103 5 0 "[ . 1 .]" 1
99 2 14 ALA HA 2 15 LEU QB 5.000 . 6.000 5.162 5.129 5.227 . 0 0 "[ . 1 .]" 1
100 2 14 ALA HA 2 17 LEU QB 3.400 . 4.400 3.800 3.458 4.036 . 0 0 "[ . 1 .]" 1
101 2 15 LEU CA 2 17 LEU CA . 4.700 7.200 5.304 5.209 5.407 . 0 0 "[ . 1 .]" 1
102 2 15 LEU H 2 15 LEU HG 5.000 . 5.000 4.268 3.751 4.488 . 0 0 "[ . 1 .]" 1
103 2 15 LEU H 2 16 TYR H 5.000 . 5.000 2.313 2.211 2.487 . 0 0 "[ . 1 .]" 1
104 2 15 LEU HA 2 15 LEU QD 3.400 . 4.400 2.582 2.033 3.069 . 0 0 "[ . 1 .]" 1
105 2 15 LEU HA 2 16 TYR H 3.400 . 3.400 3.404 3.367 3.430 0.030 12 0 "[ . 1 .]" 1
106 2 15 LEU HA 2 18 VAL HB 3.400 . 3.400 3.466 3.431 3.546 0.146 9 0 "[ . 1 .]" 1
107 2 15 LEU HA 2 18 VAL MG1 2.700 . 3.700 1.733 1.699 1.846 . 0 0 "[ . 1 .]" 1
108 2 15 LEU HA 2 18 VAL MG2 5.000 . 6.000 4.166 4.113 4.227 . 0 0 "[ . 1 .]" 1
109 2 15 LEU QD 2 19 CYS QB 3.400 . 5.400 2.278 1.740 3.286 . 0 0 "[ . 1 .]" 1
110 2 15 LEU HG 2 18 VAL MG1 5.000 . 6.000 2.230 1.797 2.933 . 0 0 "[ . 1 .]" 1
111 2 15 LEU HG 2 18 VAL MG2 5.000 . 6.000 4.291 3.824 4.912 . 0 0 "[ . 1 .]" 1
112 2 16 TYR CA 2 18 VAL CA . 4.700 7.200 5.880 5.651 6.170 . 0 0 "[ . 1 .]" 1
113 2 16 TYR H 2 16 TYR QB 2.700 . 3.700 2.132 2.095 2.238 . 0 0 "[ . 1 .]" 1
114 2 17 LEU CA 2 19 CYS CA . 4.700 7.200 5.835 5.640 6.033 . 0 0 "[ . 1 .]" 1
115 2 17 LEU H 2 18 VAL H 2.700 . 2.700 1.985 1.881 2.220 . 0 0 "[ . 1 .]" 1
116 2 17 LEU HA 2 17 LEU MD1 3.400 . 4.400 2.761 1.881 3.678 . 0 0 "[ . 1 .]" 1
117 2 17 LEU HA 2 17 LEU MD2 3.400 . 4.400 3.066 1.970 3.722 . 0 0 "[ . 1 .]" 1
118 2 17 LEU HA 2 18 VAL H 5.000 . 5.000 3.425 3.215 3.513 . 0 0 "[ . 1 .]" 1
119 2 18 VAL CA 2 20 GLY CA . 4.700 7.200 5.679 5.337 6.140 . 0 0 "[ . 1 .]" 1
120 2 18 VAL H 2 18 VAL HB 3.400 . 3.400 2.764 2.643 2.926 . 0 0 "[ . 1 .]" 1
121 2 18 VAL H 2 18 VAL MG1 2.700 . 3.700 1.856 1.818 1.885 . 0 0 "[ . 1 .]" 1
122 2 18 VAL H 2 18 VAL MG2 3.400 . 4.400 3.792 3.771 3.813 . 0 0 "[ . 1 .]" 1
123 2 18 VAL H 2 19 CYS H 2.700 . 2.700 2.484 2.277 2.656 . 0 0 "[ . 1 .]" 1
124 2 18 VAL HA 2 18 VAL HB 2.700 . 2.700 2.463 2.454 2.475 . 0 0 "[ . 1 .]" 1
125 2 18 VAL HA 2 18 VAL MG1 3.400 . 4.400 3.202 3.188 3.217 . 0 0 "[ . 1 .]" 1
126 2 18 VAL HA 2 18 VAL MG2 3.400 . 4.400 2.316 2.262 2.393 . 0 0 "[ . 1 .]" 1
127 2 18 VAL HB 2 19 CYS H 5.000 . 5.000 3.840 3.827 3.849 . 0 0 "[ . 1 .]" 1
128 2 18 VAL MG1 2 19 CYS HA 3.400 . 4.400 3.406 3.240 3.510 . 0 0 "[ . 1 .]" 1
129 2 18 VAL MG2 2 19 CYS HA 3.400 . 4.400 3.434 3.339 3.542 . 0 0 "[ . 1 .]" 1
130 2 19 CYS CA 2 21 GLU CA . 4.700 7.200 5.787 5.222 6.607 . 0 0 "[ . 1 .]" 1
131 2 19 CYS H 2 19 CYS QB 3.400 . 4.400 2.279 2.208 2.327 . 0 0 "[ . 1 .]" 1
132 2 19 CYS H 2 20 GLY H 2.700 . 2.700 2.551 2.288 2.670 . 0 0 "[ . 1 .]" 1
133 2 20 GLY CA 2 22 ARG CA . 4.700 7.200 6.201 5.104 7.258 0.058 13 0 "[ . 1 .]" 1
134 2 20 GLY H 2 21 GLU H 2.700 . 2.700 2.566 2.063 2.736 0.036 5 0 "[ . 1 .]" 1
135 2 20 GLY QA 2 21 GLU H 2.700 . 3.700 2.716 2.345 2.960 . 0 0 "[ . 1 .]" 1
136 2 21 GLU HA 2 21 GLU QG 3.400 . 4.400 2.537 1.973 3.326 . 0 0 "[ . 1 .]" 1
137 2 22 ARG HA 2 22 ARG QG 3.400 . 4.400 2.426 2.003 3.402 . 0 0 "[ . 1 .]" 1
stop_
save_
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