NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
390318 |
1og7   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1og7
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 276
_Distance_constraint_stats_list.Viol_count 113
_Distance_constraint_stats_list.Viol_total 1001.470
_Distance_constraint_stats_list.Viol_max 3.707
_Distance_constraint_stats_list.Viol_rms 0.2350
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0363
_Distance_constraint_stats_list.Viol_average_violations_only 0.8863
_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 LYS 0.000 0.000 . 0 "[ . 1]"
1 2 TYR 2.507 1.248 2 2 "[ + . -]"
1 3 TYR 1.565 1.521 4 1 "[ +. 1]"
1 4 GLY 0.023 0.023 2 0 "[ . 1]"
1 5 ASN 0.000 0.000 . 0 "[ . 1]"
1 6 GLY 20.345 3.153 4 10 [*-*+******]
1 7 VAL 4.800 2.473 5 3 "[ * +- 1]"
1 8 HIS 1.851 1.521 4 1 "[ +. 1]"
1 9 CYS 0.000 0.000 . 0 "[ . 1]"
1 10 GLY 0.000 0.000 . 0 "[ . 1]"
1 11 LYS 0.000 0.000 . 0 "[ . 1]"
1 12 HIS 0.000 0.000 . 0 "[ . 1]"
1 13 SER 0.000 0.000 . 0 "[ . 1]"
1 14 CYS 0.000 0.000 . 0 "[ . 1]"
1 15 THR 0.000 0.000 . 0 "[ . 1]"
1 16 VAL 50.213 3.153 4 10 [***+******]
1 17 ASP 1.321 0.683 3 1 "[ + . 1]"
1 18 TRP 34.097 2.189 5 10 [***-+*****]
1 19 GLY 0.000 0.000 . 0 "[ . 1]"
1 20 THR 0.000 0.000 . 0 "[ . 1]"
1 21 ALA 0.000 0.000 . 0 "[ . 1]"
1 22 ILE 10.290 1.970 8 10 [*-*****+**]
1 23 GLY 0.000 0.000 . 0 "[ . 1]"
1 24 ASN 0.000 0.000 . 0 "[ . 1]"
1 25 ILE 4.597 0.537 1 3 "[+* . -]"
1 26 GLY 4.597 0.537 1 3 "[+* . -]"
1 27 ASN 4.273 0.919 7 4 "[ - .*+ *]"
1 28 ASN 0.000 0.000 . 0 "[ . 1]"
1 29 ALA 0.000 0.000 . 0 "[ . 1]"
1 30 ALA 2.200 1.926 1 1 "[+ . 1]"
1 31 ALA 8.701 3.707 8 4 "[ * . *+ *]"
1 32 ASN 0.000 0.000 . 0 "[ . 1]"
1 33 TRP 10.057 1.557 6 5 "[ - *+* *]"
1 34 ALA 18.703 3.707 8 7 "[ *** *+**]"
1 35 THR 3.624 1.926 1 2 "[+ - 1]"
1 36 GLY 3.188 1.557 6 2 "[ -+ 1]"
1 37 GLY 0.000 0.000 . 0 "[ . 1]"
1 38 ASN 8.578 2.245 10 5 "[ *. *-*+]"
1 39 ALA 0.000 0.000 . 0 "[ . 1]"
1 40 GLY 0.000 0.000 . 0 "[ . 1]"
1 41 TRP 0.000 0.000 . 0 "[ . 1]"
1 42 ASN 0.000 0.000 . 0 "[ . 1]"
1 43 LYS 0.000 0.000 . 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 LYS HA 1 2 TYR H 2.200 . 4.700 2.237 2.145 2.333 . 0 0 "[ . 1]" 1
2 1 2 TYR H 1 2 TYR HA 2.800 . 5.700 2.913 2.862 2.946 . 0 0 "[ . 1]" 1
3 1 2 TYR H 1 2 TYR QE 5.500 5.500 11.500 5.761 4.252 6.121 1.248 2 2 "[ + . -]" 1
4 1 2 TYR HA 1 3 TYR H 2.500 . 5.500 2.499 2.137 3.247 . 0 0 "[ . 1]" 1
5 1 2 TYR QD 1 3 TYR H 3.800 . 9.800 3.449 2.622 4.350 . 0 0 "[ . 1]" 1
6 1 2 TYR QD 1 4 GLY HA2 5.700 3.700 10.900 4.716 4.049 5.650 . 0 0 "[ . 1]" 1
7 1 2 TYR QD 1 4 GLY HA3 4.800 2.800 10.800 3.908 2.837 5.279 . 0 0 "[ . 1]" 1
8 1 2 TYR QD 1 7 VAL H 4.700 2.700 10.700 5.153 2.863 6.012 . 0 0 "[ . 1]" 1
9 1 2 TYR QD 1 8 HIS HA 2.700 . 8.300 3.481 2.205 4.352 . 0 0 "[ . 1]" 1
10 1 2 TYR QD 1 8 HIS HD2 4.500 2.500 10.500 4.485 2.800 5.480 . 0 0 "[ . 1]" 1
11 1 2 TYR QD 1 8 HIS HE1 4.000 2.100 10.000 4.245 3.004 6.003 . 0 0 "[ . 1]" 1
12 1 2 TYR QE 1 3 TYR H 5.200 3.300 11.200 4.771 3.529 5.718 . 0 0 "[ . 1]" 1
13 1 2 TYR QE 1 4 GLY HA3 4.200 2.300 10.200 3.240 2.277 5.625 0.023 2 0 "[ . 1]" 1
14 1 2 TYR QE 1 7 VAL H 4.400 2.400 10.400 4.929 2.506 6.009 . 0 0 "[ . 1]" 1
15 1 2 TYR QE 1 8 HIS HA 4.400 2.500 10.400 4.640 2.186 6.044 0.314 4 0 "[ . 1]" 1
16 1 2 TYR QE 1 8 HIS HD2 5.400 3.600 11.400 4.922 3.673 6.041 . 0 0 "[ . 1]" 1
17 1 2 TYR QE 1 8 HIS HE1 3.400 . 9.400 3.490 2.601 6.051 . 0 0 "[ . 1]" 1
18 1 3 TYR H 1 3 TYR HA 2.600 . 7.000 2.758 2.131 3.011 . 0 0 "[ . 1]" 1
19 1 3 TYR H 1 3 TYR QE 4.500 2.600 10.500 4.735 3.642 5.545 . 0 0 "[ . 1]" 1
20 1 3 TYR H 1 7 VAL HB 5.000 3.100 11.000 4.441 3.056 6.001 0.044 8 0 "[ . 1]" 1
21 1 3 TYR H 1 8 HIS HA 4.200 2.200 10.200 4.311 2.457 6.033 . 0 0 "[ . 1]" 1
22 1 3 TYR HA 1 3 TYR QE 4.500 2.500 10.500 4.728 4.402 5.467 . 0 0 "[ . 1]" 1
23 1 3 TYR HA 1 4 GLY H 3.100 . 9.100 3.363 2.289 3.602 . 0 0 "[ . 1]" 1
24 1 3 TYR QD 1 7 VAL MG1 3.000 . 8.800 3.041 2.095 4.052 . 0 0 "[ . 1]" 1
25 1 3 TYR QD 1 7 VAL MG2 3.000 . 8.800 3.595 1.999 4.438 . 0 0 "[ . 1]" 1
26 1 3 TYR QD 1 14 CYS HA 4.700 2.800 9.400 4.782 4.708 4.983 . 0 0 "[ . 1]" 1
27 1 3 TYR QE 1 7 VAL HB 5.400 3.500 11.400 5.089 3.801 6.112 . 0 0 "[ . 1]" 1
28 1 3 TYR QE 1 7 VAL MG1 4.300 2.300 10.100 4.507 3.660 5.647 . 0 0 "[ . 1]" 1
29 1 3 TYR QE 1 7 VAL MG2 4.300 2.300 10.100 5.118 3.284 5.859 . 0 0 "[ . 1]" 1
30 1 3 TYR QE 1 8 HIS HA 5.800 3.900 11.800 5.549 2.379 6.092 1.521 4 1 "[ +. 1]" 1
31 1 4 GLY H 1 4 GLY HA2 2.500 . 7.000 2.851 2.258 3.010 . 0 0 "[ . 1]" 1
32 1 4 GLY H 1 4 GLY HA3 2.800 . 6.900 2.560 2.343 2.799 . 0 0 "[ . 1]" 1
33 1 5 ASN H 1 5 ASN HA 2.600 . 6.200 2.596 2.222 2.962 . 0 0 "[ . 1]" 1
34 1 5 ASN HA 1 6 GLY H 3.100 . 6.900 3.329 2.262 3.977 . 0 0 "[ . 1]" 1
35 1 6 GLY H 1 6 GLY HA2 2.400 . 6.600 2.700 2.429 2.958 . 0 0 "[ . 1]" 1
36 1 6 GLY H 1 6 GLY HA3 2.400 . 6.600 2.824 2.269 3.022 . 0 0 "[ . 1]" 1
37 1 6 GLY H 1 7 VAL H 2.500 . 7.100 2.507 1.991 4.430 . 0 0 "[ . 1]" 1
38 1 6 GLY H 1 16 VAL QG 5.900 5.900 10.300 3.865 2.747 4.705 3.153 4 10 [*-*+******] 1
39 1 6 GLY HA2 1 7 VAL H 2.800 . 8.000 3.295 2.691 3.560 . 0 0 "[ . 1]" 1
40 1 6 GLY HA3 1 7 VAL H 2.800 . 8.000 3.173 2.424 3.497 . 0 0 "[ . 1]" 1
41 1 7 VAL H 1 7 VAL HA 2.900 . 6.800 2.819 2.306 3.005 . 0 0 "[ . 1]" 1
42 1 7 VAL H 1 7 VAL HB 3.200 . 7.100 2.893 2.211 3.899 . 0 0 "[ . 1]" 1
43 1 7 VAL H 1 7 VAL MG1 2.800 . 6.400 3.273 1.968 3.698 . 0 0 "[ . 1]" 1
44 1 7 VAL H 1 7 VAL MG2 2.800 . 6.400 2.444 1.850 3.700 . 0 0 "[ . 1]" 1
45 1 7 VAL HA 1 7 VAL HB 2.700 . 6.300 2.767 2.091 3.051 . 0 0 "[ . 1]" 1
46 1 7 VAL HA 1 7 VAL MG1 2.500 . 5.800 2.433 2.178 3.246 . 0 0 "[ . 1]" 1
47 1 7 VAL HA 1 7 VAL MG2 2.500 . 5.800 2.642 2.337 3.222 . 0 0 "[ . 1]" 1
48 1 7 VAL HA 1 8 HIS H 2.500 . 6.300 2.600 2.023 3.586 . 0 0 "[ . 1]" 1
49 1 7 VAL HA 1 16 VAL HA 3.800 . 9.400 3.176 2.334 4.630 . 0 0 "[ . 1]" 1
50 1 7 VAL HA 1 16 VAL HB 4.900 2.900 10.900 5.178 3.976 6.163 . 0 0 "[ . 1]" 1
51 1 7 VAL HA 1 16 VAL QG 4.300 2.300 9.200 3.122 2.169 4.630 0.131 7 0 "[ . 1]" 1
52 1 7 VAL HA 1 17 ASP H 5.000 3.000 10.800 5.335 3.573 5.842 . 0 0 "[ . 1]" 1
53 1 7 VAL HB 1 7 VAL MG1 2.300 . 4.800 2.141 2.115 2.167 . 0 0 "[ . 1]" 1
54 1 7 VAL HB 1 8 HIS H 3.600 . 9.600 3.677 2.240 4.453 . 0 0 "[ . 1]" 1
55 1 7 VAL HB 1 16 VAL HA 5.000 5.000 11.000 4.882 2.527 5.732 2.473 5 3 "[ * +- 1]" 1
56 1 7 VAL MG1 1 8 HIS H 3.400 . 9.400 3.444 2.351 4.410 . 0 0 "[ . 1]" 1
57 1 7 VAL MG1 1 8 HIS HE1 6.100 4.700 12.100 5.921 4.684 6.118 0.016 3 0 "[ . 1]" 1
58 1 7 VAL MG2 1 8 HIS H 3.400 . 9.400 3.642 1.759 4.457 . 0 0 "[ . 1]" 1
59 1 7 VAL MG2 1 8 HIS HE1 6.100 4.700 12.100 5.751 4.790 6.083 . 0 0 "[ . 1]" 1
60 1 7 VAL MG2 1 16 VAL HA 4.700 2.800 9.000 3.826 2.382 4.432 0.418 2 0 "[ . 1]" 1
61 1 8 HIS H 1 8 HIS HA 2.800 . 6.900 2.765 2.211 2.996 . 0 0 "[ . 1]" 1
62 1 8 HIS H 1 8 HIS HD2 5.000 3.200 11.000 4.631 3.870 5.199 . 0 0 "[ . 1]" 1
63 1 8 HIS H 1 16 VAL HA 5.000 3.000 11.000 4.824 3.461 6.060 . 0 0 "[ . 1]" 1
64 1 8 HIS HA 1 8 HIS HD1 3.200 . 8.800 3.270 2.511 4.500 . 0 0 "[ . 1]" 1
65 1 8 HIS HA 1 9 CYS H 3.000 . 7.300 2.572 2.205 3.508 . 0 0 "[ . 1]" 1
66 1 8 HIS HE1 1 15 THR MG 5.700 5.700 11.700 5.994 5.733 6.057 . 0 0 "[ . 1]" 1
67 1 9 CYS H 1 9 CYS HA 2.500 . 7.700 2.826 2.241 2.994 . 0 0 "[ . 1]" 1
68 1 9 CYS H 1 10 GLY H 3.800 . 9.800 4.145 2.595 4.647 . 0 0 "[ . 1]" 1
69 1 9 CYS HA 1 10 GLY H 2.600 . 6.900 2.478 2.082 3.539 . 0 0 "[ . 1]" 1
70 1 9 CYS HA 1 14 CYS HA 3.000 . 7.200 2.812 2.111 4.411 . 0 0 "[ . 1]" 1
71 1 10 GLY H 1 10 GLY HA2 2.600 . 7.200 2.756 2.299 2.969 . 0 0 "[ . 1]" 1
72 1 10 GLY H 1 10 GLY HA3 2.700 . 7.300 2.697 2.306 3.001 . 0 0 "[ . 1]" 1
73 1 10 GLY H 1 13 SER H 4.100 2.100 10.100 4.192 2.741 6.023 . 0 0 "[ . 1]" 1
74 1 10 GLY HA2 1 11 LYS H 3.300 . 6.900 2.721 2.175 3.508 . 0 0 "[ . 1]" 1
75 1 10 GLY HA3 1 11 LYS H 2.800 . 7.800 3.394 2.374 3.568 . 0 0 "[ . 1]" 1
76 1 11 LYS H 1 11 LYS HA 2.800 . 6.700 2.838 2.234 2.989 . 0 0 "[ . 1]" 1
77 1 11 LYS H 1 12 HIS H 2.500 . 6.100 2.711 1.999 3.608 . 0 0 "[ . 1]" 1
78 1 11 LYS HA 1 12 HIS H 3.300 . 8.300 3.522 3.501 3.556 . 0 0 "[ . 1]" 1
79 1 12 HIS H 1 12 HIS HA 2.900 . 7.200 2.959 2.893 3.007 . 0 0 "[ . 1]" 1
80 1 12 HIS H 1 13 SER H 2.400 . 7.000 2.771 2.065 4.576 . 0 0 "[ . 1]" 1
81 1 12 HIS HA 1 13 SER H 3.200 . 7.700 3.088 2.391 3.580 . 0 0 "[ . 1]" 1
82 1 13 SER H 1 13 SER HA 2.700 . 6.200 2.806 2.275 3.015 . 0 0 "[ . 1]" 1
83 1 13 SER HA 1 14 CYS H 2.500 . 8.500 2.888 2.346 3.509 . 0 0 "[ . 1]" 1
84 1 14 CYS H 1 14 CYS HA 2.700 . 7.400 2.596 2.270 2.925 . 0 0 "[ . 1]" 1
85 1 15 THR H 1 15 THR HA 2.600 . 6.400 2.775 2.242 2.990 . 0 0 "[ . 1]" 1
86 1 15 THR H 1 15 THR HB 2.900 . 7.400 2.699 2.127 3.456 . 0 0 "[ . 1]" 1
87 1 15 THR H 1 15 THR MG 4.100 2.200 10.100 3.713 3.261 4.087 . 0 0 "[ . 1]" 1
88 1 15 THR HA 1 15 THR HB 2.900 . 7.900 2.998 2.804 3.053 . 0 0 "[ . 1]" 1
89 1 15 THR HA 1 15 THR MG 2.800 . 6.800 2.501 2.264 3.091 . 0 0 "[ . 1]" 1
90 1 15 THR HB 1 15 THR MG 2.300 . 5.100 2.153 2.126 2.177 . 0 0 "[ . 1]" 1
91 1 16 VAL H 1 16 VAL HA 2.700 . 6.500 2.576 2.202 2.995 . 0 0 "[ . 1]" 1
92 1 16 VAL H 1 16 VAL HB 3.600 . 8.800 3.494 2.590 4.035 . 0 0 "[ . 1]" 1
93 1 16 VAL H 1 16 VAL QG 3.100 . 7.800 2.399 1.773 2.872 . 0 0 "[ . 1]" 1
94 1 16 VAL HA 1 16 VAL HB 2.600 . 6.200 2.821 2.283 3.060 . 0 0 "[ . 1]" 1
95 1 16 VAL HA 1 16 VAL QG 3.000 . 6.700 2.222 2.138 2.412 . 0 0 "[ . 1]" 1
96 1 16 VAL HA 1 17 ASP H 3.000 . 7.600 3.093 2.286 3.430 . 0 0 "[ . 1]" 1
97 1 16 VAL HB 1 17 ASP H 3.200 . 8.800 3.133 1.932 4.477 . 0 0 "[ . 1]" 1
98 1 16 VAL HB 1 18 TRP HA 5.200 3.300 11.200 5.270 4.654 6.120 . 0 0 "[ . 1]" 1
99 1 16 VAL HB 1 18 TRP HD1 4.700 2.700 10.700 5.307 4.081 5.940 . 0 0 "[ . 1]" 1
100 1 16 VAL MG1 1 16 VAL MG2 2.400 . 5.500 2.039 2.012 2.079 . 0 0 "[ . 1]" 1
101 1 16 VAL QG 1 17 ASP H 3.000 2.500 9.000 3.188 2.121 3.838 0.379 7 0 "[ . 1]" 1
102 1 16 VAL QG 1 17 ASP HA 4.500 4.200 10.500 4.504 3.517 5.089 0.683 3 1 "[ + . 1]" 1
103 1 16 VAL QG 1 18 TRP H 3.100 . 8.700 2.954 1.689 3.563 0.011 10 0 "[ . 1]" 1
104 1 16 VAL QG 1 18 TRP HA 5.200 3.400 11.100 4.805 3.512 5.394 . 0 0 "[ . 1]" 1
105 1 16 VAL QG 1 18 TRP HD1 4.400 2.400 9.200 4.389 3.433 5.068 . 0 0 "[ . 1]" 1
106 1 16 VAL QG 1 18 TRP HE3 4.200 3.500 10.200 2.685 2.066 3.570 1.434 2 8 "[*+* **-* *]" 1
107 1 16 VAL QG 1 18 TRP HZ2 4.900 3.300 10.900 4.125 3.311 4.672 . 0 0 "[ . 1]" 1
108 1 16 VAL QG 1 18 TRP HZ3 6.000 4.500 10.900 2.943 2.311 3.957 2.189 5 10 [***-+*****] 1
109 1 17 ASP H 1 17 ASP HA 2.500 . 7.700 2.594 2.237 2.981 . 0 0 "[ . 1]" 1
110 1 17 ASP HA 1 19 GLY H 3.700 . 9.700 3.961 3.451 4.406 . 0 0 "[ . 1]" 1
111 1 18 TRP H 1 18 TRP HA 2.900 . 6.500 2.890 2.744 2.982 . 0 0 "[ . 1]" 1
112 1 18 TRP H 1 18 TRP HD1 4.700 2.700 10.700 5.145 4.640 5.632 . 0 0 "[ . 1]" 1
113 1 18 TRP H 1 18 TRP HE3 1.900 . 4.900 2.527 2.070 3.091 . 0 0 "[ . 1]" 1
114 1 18 TRP H 1 19 GLY H 3.500 . 9.500 2.681 1.991 3.303 . 0 0 "[ . 1]" 1
115 1 18 TRP HA 1 19 GLY H 2.600 . 5.700 3.089 2.941 3.257 . 0 0 "[ . 1]" 1
116 1 18 TRP HE3 1 22 ILE MD 3.800 . 9.800 3.817 3.502 4.022 . 0 0 "[ . 1]" 1
117 1 18 TRP HH2 1 19 GLY HA2 5.900 5.600 11.900 6.065 6.019 6.102 . 0 0 "[ . 1]" 1
118 1 18 TRP HH2 1 21 ALA MB 6.400 4.500 12.400 6.072 6.038 6.098 . 0 0 "[ . 1]" 1
119 1 18 TRP HH2 1 22 ILE MD 3.200 . 8.300 2.468 2.129 3.121 . 0 0 "[ . 1]" 1
120 1 18 TRP HZ2 1 21 ALA MB 5.500 3.500 11.500 5.441 5.304 5.678 . 0 0 "[ . 1]" 1
121 1 18 TRP HZ2 1 22 ILE MD 4.600 4.600 10.600 3.571 2.630 3.991 1.970 8 10 [*-*****+**] 1
122 1 18 TRP HZ2 1 22 ILE MG 3.100 . 8.500 3.142 2.493 4.486 . 0 0 "[ . 1]" 1
123 1 18 TRP HZ3 1 21 ALA MB 6.100 4.300 12.100 5.797 5.732 5.914 . 0 0 "[ . 1]" 1
124 1 18 TRP HZ3 1 22 ILE MD 2.800 . 8.300 2.752 2.298 3.739 . 0 0 "[ . 1]" 1
125 1 19 GLY H 1 19 GLY HA2 2.800 . 5.600 2.344 2.310 2.394 . 0 0 "[ . 1]" 1
126 1 19 GLY H 1 19 GLY HA3 2.300 . 5.700 2.858 2.813 2.909 . 0 0 "[ . 1]" 1
127 1 19 GLY H 1 20 THR H 2.800 . 7.300 2.735 2.609 2.865 . 0 0 "[ . 1]" 1
128 1 19 GLY H 1 22 ILE MD 4.800 2.900 9.500 4.707 4.648 4.741 . 0 0 "[ . 1]" 1
129 1 19 GLY HA2 1 20 THR H 3.500 . 7.600 3.111 2.967 3.185 . 0 0 "[ . 1]" 1
130 1 19 GLY HA3 1 20 THR H 2.900 . 7.700 3.474 3.418 3.527 . 0 0 "[ . 1]" 1
131 1 20 THR H 1 20 THR HA 2.800 . 6.600 2.900 2.877 2.939 . 0 0 "[ . 1]" 1
132 1 20 THR H 1 20 THR MG 2.800 . 7.100 2.547 2.089 3.801 . 0 0 "[ . 1]" 1
133 1 20 THR H 1 21 ALA H 2.500 . 6.800 2.615 2.533 2.720 . 0 0 "[ . 1]" 1
134 1 20 THR HA 1 21 ALA H 3.500 . 9.100 3.557 3.536 3.571 . 0 0 "[ . 1]" 1
135 1 20 THR HA 1 23 GLY H 3.500 . 8.500 3.746 3.309 4.013 . 0 0 "[ . 1]" 1
136 1 21 ALA H 1 21 ALA HA 2.800 . 5.900 2.874 2.841 2.911 . 0 0 "[ . 1]" 1
137 1 21 ALA H 1 21 ALA MB 2.400 . 5.100 2.265 2.193 2.309 . 0 0 "[ . 1]" 1
138 1 21 ALA H 1 22 ILE H 2.800 . 6.800 2.801 2.627 2.893 . 0 0 "[ . 1]" 1
139 1 21 ALA HA 1 21 ALA MB 2.300 . 4.500 2.151 2.138 2.166 . 0 0 "[ . 1]" 1
140 1 21 ALA HA 1 22 ILE H 3.600 . 9.600 3.602 3.562 3.630 . 0 0 "[ . 1]" 1
141 1 21 ALA HA 1 23 GLY H 4.100 4.100 10.100 4.638 4.467 4.733 . 0 0 "[ . 1]" 1
142 1 21 ALA HA 1 24 ASN H 4.000 . 8.800 3.739 3.345 3.909 . 0 0 "[ . 1]" 1
143 1 21 ALA MB 1 22 ILE H 2.300 . 5.400 2.182 2.043 2.322 . 0 0 "[ . 1]" 1
144 1 22 ILE H 1 22 ILE HA 2.800 . 6.200 2.863 2.790 2.919 . 0 0 "[ . 1]" 1
145 1 22 ILE H 1 22 ILE HB 3.600 . 8.500 3.579 3.228 3.749 . 0 0 "[ . 1]" 1
146 1 22 ILE H 1 22 ILE MD 3.900 . 9.900 3.335 2.083 3.930 . 0 0 "[ . 1]" 1
147 1 22 ILE H 1 22 ILE MG 2.700 . 6.000 2.795 2.478 3.452 . 0 0 "[ . 1]" 1
148 1 22 ILE H 1 23 GLY H 2.600 . 6.400 2.750 2.623 2.830 . 0 0 "[ . 1]" 1
149 1 22 ILE HA 1 22 ILE HB 2.600 . 5.600 2.635 2.486 2.924 . 0 0 "[ . 1]" 1
150 1 22 ILE HA 1 22 ILE MD 4.500 2.600 10.500 3.765 2.704 4.220 . 0 0 "[ . 1]" 1
151 1 22 ILE HA 1 22 ILE MG 2.400 . 5.300 2.182 2.074 2.250 . 0 0 "[ . 1]" 1
152 1 22 ILE HA 1 23 GLY H 3.400 . 7.200 3.505 3.475 3.534 . 0 0 "[ . 1]" 1
153 1 22 ILE HA 1 25 ILE HB 2.900 . 6.000 2.449 2.319 2.611 . 0 0 "[ . 1]" 1
154 1 22 ILE HB 1 22 ILE MD 2.500 . 5.900 2.611 2.237 3.280 . 0 0 "[ . 1]" 1
155 1 22 ILE HB 1 22 ILE MG 2.300 . 5.000 2.148 2.132 2.165 . 0 0 "[ . 1]" 1
156 1 22 ILE HB 1 23 GLY H 3.900 . 9.300 3.409 2.891 3.673 . 0 0 "[ . 1]" 1
157 1 22 ILE MD 1 22 ILE MG 2.400 . 5.000 2.215 2.066 2.398 . 0 0 "[ . 1]" 1
158 1 22 ILE MD 1 23 GLY H 4.400 2.600 10.400 3.782 3.227 4.261 . 0 0 "[ . 1]" 1
159 1 22 ILE MG 1 23 GLY H 4.500 2.600 10.500 4.106 3.998 4.210 . 0 0 "[ . 1]" 1
160 1 23 GLY H 1 23 GLY HA2 2.300 . 5.000 2.342 2.296 2.378 . 0 0 "[ . 1]" 1
161 1 23 GLY H 1 23 GLY HA3 2.900 . 6.800 2.820 2.772 2.861 . 0 0 "[ . 1]" 1
162 1 23 GLY HA2 1 24 ASN H 2.600 . 6.600 2.675 2.570 2.806 . 0 0 "[ . 1]" 1
163 1 23 GLY HA3 1 24 ASN H 2.600 . 6.600 3.599 3.573 3.634 . 0 0 "[ . 1]" 1
164 1 24 ASN H 1 24 ASN HA 2.800 . 6.400 2.846 2.821 2.893 . 0 0 "[ . 1]" 1
165 1 24 ASN HA 1 25 ILE H 3.500 . 7.800 3.578 3.543 3.612 . 0 0 "[ . 1]" 1
166 1 24 ASN HA 1 27 ASN H 3.800 . 7.800 3.527 3.388 3.923 . 0 0 "[ . 1]" 1
167 1 25 ILE H 1 25 ILE HA 2.800 . 6.300 2.854 2.818 2.886 . 0 0 "[ . 1]" 1
168 1 25 ILE H 1 25 ILE HB 2.600 . 5.900 2.430 2.316 2.510 . 0 0 "[ . 1]" 1
169 1 25 ILE H 1 25 ILE MD 3.700 . 9.700 3.392 3.322 3.450 . 0 0 "[ . 1]" 1
170 1 25 ILE H 1 25 ILE MG 4.000 2.100 10.000 3.798 3.746 3.829 . 0 0 "[ . 1]" 1
171 1 25 ILE H 1 26 GLY H 2.600 . 6.600 2.848 2.749 2.945 . 0 0 "[ . 1]" 1
172 1 25 ILE HA 1 25 ILE HB 3.000 . 6.600 3.032 3.015 3.048 . 0 0 "[ . 1]" 1
173 1 25 ILE HA 1 25 ILE MD 4.100 2.100 9.500 3.878 3.820 3.915 . 0 0 "[ . 1]" 1
174 1 25 ILE HA 1 25 ILE MG 2.500 . 5.900 2.509 2.464 2.580 . 0 0 "[ . 1]" 1
175 1 25 ILE HA 1 26 GLY H 3.500 . 7.400 3.582 3.562 3.611 . 0 0 "[ . 1]" 1
176 1 25 ILE HA 1 28 ASN H 3.600 . 7.400 3.560 3.411 3.774 . 0 0 "[ . 1]" 1
177 1 25 ILE HB 1 25 ILE MD 2.600 . 5.400 2.354 2.307 2.387 . 0 0 "[ . 1]" 1
178 1 25 ILE HB 1 25 ILE MG 2.300 . 5.100 2.167 2.144 2.185 . 0 0 "[ . 1]" 1
179 1 25 ILE HB 1 26 GLY H 2.800 . 6.400 2.618 2.556 2.707 . 0 0 "[ . 1]" 1
180 1 25 ILE MD 1 25 ILE MG 2.200 . 4.400 2.140 2.096 2.161 . 0 0 "[ . 1]" 1
181 1 25 ILE MD 1 26 GLY H 5.000 5.000 11.000 4.540 4.463 4.677 0.537 1 3 "[+* . -]" 1
182 1 25 ILE MG 1 26 GLY H 3.800 . 9.800 3.233 3.100 3.331 . 0 0 "[ . 1]" 1
183 1 26 GLY H 1 26 GLY HA2 2.300 . 6.500 2.289 2.262 2.323 . 0 0 "[ . 1]" 1
184 1 26 GLY H 1 26 GLY HA3 2.800 . 7.600 2.828 2.773 2.865 . 0 0 "[ . 1]" 1
185 1 26 GLY HA2 1 29 ALA MB 4.300 2.400 10.300 4.142 3.609 4.753 . 0 0 "[ . 1]" 1
186 1 26 GLY HA3 1 29 ALA MB 2.900 . 6.500 2.745 2.237 3.380 . 0 0 "[ . 1]" 1
187 1 27 ASN H 1 27 ASN HA 2.800 . 5.900 2.922 2.826 3.005 . 0 0 "[ . 1]" 1
188 1 27 ASN HA 1 28 ASN H 3.500 . 7.800 3.523 3.453 3.604 . 0 0 "[ . 1]" 1
189 1 27 ASN HA 1 30 ALA H 3.000 . 8.200 2.810 1.973 3.749 . 0 0 "[ . 1]" 1
190 1 27 ASN HA 1 30 ALA MB 2.500 . 7.300 2.170 1.975 2.777 . 0 0 "[ . 1]" 1
191 1 27 ASN HD21 1 33 TRP HH2 7.000 7.000 13.000 6.581 6.081 7.086 0.919 7 4 "[ - .*+ *]" 1
192 1 28 ASN H 1 28 ASN HA 2.800 . 6.400 2.882 2.821 2.921 . 0 0 "[ . 1]" 1
193 1 28 ASN HA 1 29 ALA H 3.500 . 8.600 3.606 3.584 3.631 . 0 0 "[ . 1]" 1
194 1 28 ASN HA 1 31 ALA MB 3.200 . 7.000 3.023 2.556 3.871 . 0 0 "[ . 1]" 1
195 1 29 ALA H 1 29 ALA HA 2.800 . 6.400 2.853 2.806 2.891 . 0 0 "[ . 1]" 1
196 1 29 ALA H 1 29 ALA MB 2.400 . 5.500 2.238 2.211 2.283 . 0 0 "[ . 1]" 1
197 1 29 ALA HA 1 29 ALA MB 2.300 . 4.700 2.149 2.127 2.211 . 0 0 "[ . 1]" 1
198 1 29 ALA HA 1 30 ALA H 3.500 . 9.300 3.604 3.528 3.667 . 0 0 "[ . 1]" 1
199 1 29 ALA HA 1 32 ASN H 3.200 . 6.800 3.336 3.037 3.657 . 0 0 "[ . 1]" 1
200 1 30 ALA H 1 30 ALA HA 2.800 . 5.700 2.878 2.812 2.946 . 0 0 "[ . 1]" 1
201 1 30 ALA H 1 30 ALA MB 2.400 . 5.300 2.261 2.214 2.329 . 0 0 "[ . 1]" 1
202 1 30 ALA HA 1 30 ALA MB 2.300 . 4.500 2.147 2.116 2.170 . 0 0 "[ . 1]" 1
203 1 30 ALA HA 1 31 ALA H 3.500 . 7.600 3.436 3.294 3.484 . 0 0 "[ . 1]" 1
204 1 30 ALA HA 1 35 THR H 6.100 6.100 12.100 5.891 4.174 6.154 1.926 1 1 "[+ . 1]" 1
205 1 30 ALA MB 1 31 ALA H 2.900 . 7.600 3.258 3.145 3.446 . 0 0 "[ . 1]" 1
206 1 31 ALA H 1 31 ALA HA 2.800 . 6.100 2.973 2.945 3.008 . 0 0 "[ . 1]" 1
207 1 31 ALA H 1 31 ALA MB 2.400 . 5.500 2.389 2.262 2.506 . 0 0 "[ . 1]" 1
208 1 31 ALA H 1 32 ASN H 2.400 . 6.200 2.349 2.140 2.632 . 0 0 "[ . 1]" 1
209 1 31 ALA HA 1 31 ALA MB 2.300 . 5.000 2.149 2.119 2.206 . 0 0 "[ . 1]" 1
210 1 31 ALA HA 1 32 ASN H 3.400 . 8.000 3.457 3.173 3.585 . 0 0 "[ . 1]" 1
211 1 31 ALA HA 1 33 TRP H 3.800 . 8.100 3.730 2.416 4.341 . 0 0 "[ . 1]" 1
212 1 31 ALA HA 1 34 ALA H 5.000 3.000 10.600 4.611 2.250 5.579 0.750 8 1 "[ . + 1]" 1
213 1 31 ALA HA 1 34 ALA MB 5.800 5.800 11.800 5.193 2.093 6.163 3.707 8 4 "[ * . *+ -]" 1
214 1 31 ALA MB 1 32 ASN H 3.000 . 7.300 2.879 2.364 3.429 . 0 0 "[ . 1]" 1
215 1 31 ALA MB 1 34 ALA H 6.000 4.600 12.000 5.500 3.953 6.130 0.647 8 1 "[ . + 1]" 1
216 1 32 ASN H 1 32 ASN HA 2.900 . 6.700 2.941 2.842 2.992 . 0 0 "[ . 1]" 1
217 1 32 ASN H 1 33 TRP H 2.300 . 5.600 2.537 2.278 2.846 . 0 0 "[ . 1]" 1
218 1 32 ASN H 1 34 ALA MB 6.200 4.300 12.200 5.778 5.022 6.105 . 0 0 "[ . 1]" 1
219 1 32 ASN HA 1 33 TRP H 3.200 . 7.200 3.433 3.279 3.578 . 0 0 "[ . 1]" 1
220 1 32 ASN HA 1 35 THR H 3.500 . 7.400 3.847 3.318 4.122 . 0 0 "[ . 1]" 1
221 1 33 TRP H 1 33 TRP HA 2.800 . 6.600 2.583 2.227 2.954 . 0 0 "[ . 1]" 1
222 1 33 TRP H 1 33 TRP HD1 5.100 3.400 11.100 5.353 4.963 5.994 . 0 0 "[ . 1]" 1
223 1 33 TRP H 1 34 ALA H 2.700 . 8.300 3.044 2.295 3.784 . 0 0 "[ . 1]" 1
224 1 33 TRP HA 1 33 TRP HH2 6.400 6.400 12.400 6.140 6.043 6.280 0.357 4 0 "[ . 1]" 1
225 1 33 TRP HA 1 34 ALA H 3.500 . 8.100 3.414 2.747 3.611 . 0 0 "[ . 1]" 1
226 1 33 TRP HA 1 36 GLY H 5.000 5.000 11.000 5.194 3.443 6.069 1.557 6 2 "[ -+ 1]" 1
227 1 34 ALA H 1 34 ALA HA 2.900 . 6.800 2.847 2.215 3.001 . 0 0 "[ . 1]" 1
228 1 34 ALA H 1 34 ALA MB 2.500 . 5.900 2.285 2.001 2.640 . 0 0 "[ . 1]" 1
229 1 34 ALA H 1 35 THR H 2.300 . 6.100 2.456 1.903 2.879 . 0 0 "[ . 1]" 1
230 1 34 ALA H 1 35 THR MG 5.600 4.900 11.600 5.567 3.476 6.042 1.424 5 1 "[ + 1]" 1
231 1 34 ALA HA 1 34 ALA MB 2.300 . 5.100 2.160 2.120 2.189 . 0 0 "[ . 1]" 1
232 1 34 ALA HA 1 35 THR H 3.400 . 8.000 3.424 2.859 3.563 . 0 0 "[ . 1]" 1
233 1 34 ALA MB 1 35 THR H 3.100 . 7.400 2.954 2.674 3.715 . 0 0 "[ . 1]" 1
234 1 34 ALA MB 1 38 ASN HA 6.300 6.300 12.300 5.442 4.055 6.111 2.245 10 5 "[ *. *-*+]" 1
235 1 35 THR H 1 35 THR HA 2.800 . 7.000 2.911 2.346 3.027 . 0 0 "[ . 1]" 1
236 1 35 THR H 1 35 THR HB 3.000 . 6.400 2.992 2.609 3.610 . 0 0 "[ . 1]" 1
237 1 35 THR H 1 35 THR MG 3.900 . 9.500 3.763 2.341 4.093 . 0 0 "[ . 1]" 1
238 1 35 THR H 1 36 GLY H 2.900 . 7.500 2.376 1.974 3.094 . 0 0 "[ . 1]" 1
239 1 35 THR HA 1 35 THR HB 2.900 . 7.700 2.915 2.246 3.053 . 0 0 "[ . 1]" 1
240 1 35 THR HA 1 35 THR MG 2.700 . 5.800 2.460 2.297 3.135 . 0 0 "[ . 1]" 1
241 1 35 THR HA 1 36 GLY H 3.000 . 8.000 3.357 2.317 3.643 . 0 0 "[ . 1]" 1
242 1 35 THR HA 1 37 GLY H 4.400 2.600 10.400 4.602 3.400 5.859 . 0 0 "[ . 1]" 1
243 1 35 THR HA 1 38 ASN H 3.800 . 9.400 3.926 2.995 5.627 . 0 0 "[ . 1]" 1
244 1 35 THR HA 1 39 ALA H 5.700 3.900 11.700 5.657 4.509 6.094 . 0 0 "[ . 1]" 1
245 1 35 THR HB 1 35 THR MG 2.300 . 5.100 2.156 2.117 2.201 . 0 0 "[ . 1]" 1
246 1 35 THR MG 1 36 GLY H 3.700 . 9.700 3.552 2.961 4.244 . 0 0 "[ . 1]" 1
247 1 36 GLY H 1 36 GLY HA2 2.500 . 5.900 2.499 2.265 2.995 . 0 0 "[ . 1]" 1
248 1 36 GLY H 1 36 GLY HA3 2.800 . 6.700 2.724 2.318 2.959 . 0 0 "[ . 1]" 1
249 1 36 GLY H 1 37 GLY H 2.700 . 7.200 2.983 2.323 4.582 . 0 0 "[ . 1]" 1
250 1 36 GLY HA2 1 37 GLY H 3.100 . 8.500 3.201 2.610 3.714 . 0 0 "[ . 1]" 1
251 1 36 GLY HA3 1 37 GLY H 3.200 . 7.700 3.347 2.431 4.074 . 0 0 "[ . 1]" 1
252 1 37 GLY H 1 37 GLY HA2 2.600 . 6.500 2.695 2.291 3.005 . 0 0 "[ . 1]" 1
253 1 37 GLY H 1 37 GLY HA3 2.700 . 6.500 2.702 2.322 3.012 . 0 0 "[ . 1]" 1
254 1 37 GLY H 1 38 ASN H 2.500 . 6.900 2.493 2.230 2.767 . 0 0 "[ . 1]" 1
255 1 37 GLY HA2 1 38 ASN H 3.300 . 8.500 3.311 2.864 3.588 . 0 0 "[ . 1]" 1
256 1 37 GLY HA2 1 41 TRP H 3.800 . 9.800 3.872 2.239 5.329 . 0 0 "[ . 1]" 1
257 1 37 GLY HA3 1 41 TRP H 3.100 . 6.900 3.339 2.535 3.867 . 0 0 "[ . 1]" 1
258 1 38 ASN H 1 38 ASN HA 2.700 . 6.600 2.724 2.208 2.997 . 0 0 "[ . 1]" 1
259 1 38 ASN H 1 39 ALA H 3.000 . 7.200 3.027 2.502 4.007 . 0 0 "[ . 1]" 1
260 1 38 ASN HA 1 39 ALA H 3.500 . 7.900 3.535 3.408 3.583 . 0 0 "[ . 1]" 1
261 1 38 ASN HA 1 41 TRP H 5.800 3.800 11.600 5.375 4.541 5.888 . 0 0 "[ . 1]" 1
262 1 39 ALA H 1 39 ALA HA 2.900 . 6.200 2.936 2.855 3.005 . 0 0 "[ . 1]" 1
263 1 39 ALA H 1 39 ALA MB 2.600 . 5.900 2.317 2.195 2.657 . 0 0 "[ . 1]" 1
264 1 39 ALA H 1 40 GLY H 2.500 . 6.100 2.694 1.975 3.569 . 0 0 "[ . 1]" 1
265 1 39 ALA HA 1 39 ALA MB 2.300 . 5.100 2.145 2.121 2.160 . 0 0 "[ . 1]" 1
266 1 39 ALA HA 1 40 GLY H 3.300 . 7.900 3.250 2.232 3.538 . 0 0 "[ . 1]" 1
267 1 40 GLY H 1 40 GLY HA2 2.400 . 7.000 2.826 2.356 3.016 . 0 0 "[ . 1]" 1
268 1 40 GLY H 1 40 GLY HA3 2.400 . 7.000 2.646 2.272 3.031 . 0 0 "[ . 1]" 1
269 1 40 GLY HA2 1 41 TRP H 2.700 . 8.700 3.310 2.486 3.592 . 0 0 "[ . 1]" 1
270 1 40 GLY HA3 1 41 TRP H 2.700 . 8.700 3.182 2.539 3.547 . 0 0 "[ . 1]" 1
271 1 41 TRP H 1 41 TRP HA 2.800 . 5.800 2.733 2.229 3.000 . 0 0 "[ . 1]" 1
272 1 41 TRP H 1 42 ASN H 3.900 . 9.700 3.547 2.146 4.693 . 0 0 "[ . 1]" 1
273 1 41 TRP HA 1 42 ASN H 2.400 . 5.500 2.654 2.150 3.144 . 0 0 "[ . 1]" 1
274 1 42 ASN H 1 42 ASN HA 2.800 . 6.100 2.841 2.222 2.993 . 0 0 "[ . 1]" 1
275 1 42 ASN HA 1 43 LYS H 2.300 . 5.100 2.393 2.090 2.891 . 0 0 "[ . 1]" 1
276 1 43 LYS H 1 43 LYS HA 2.800 . 6.700 2.869 2.251 2.993 . 0 0 "[ . 1]" 1
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