NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
483364 |
1wm7   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1wm7
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 203
_Distance_constraint_stats_list.Viol_count 500
_Distance_constraint_stats_list.Viol_total 3678.835
_Distance_constraint_stats_list.Viol_max 5.909
_Distance_constraint_stats_list.Viol_rms 0.6542
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2237
_Distance_constraint_stats_list.Viol_average_violations_only 0.8175
_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 ALA 0.000 0.000 . 0 "[ . ]"
1 2 THR 0.076 0.076 3 0 "[ . ]"
1 3 CYS 4.463 0.736 8 2 "[ - + ]"
1 4 GLU 19.157 1.140 3 9 [**+****-*]
1 5 ASP 10.855 1.100 3 8 "[**+-*** *]"
1 6 CYS 114.001 5.909 1 9 [+****-***]
1 7 PRO 47.092 2.466 9 9 [*******-+]
1 8 GLU 16.872 1.702 5 7 "[- **+*** ]"
1 9 HIS 9.626 0.685 8 7 "[- **** +*]"
1 10 CYS 3.648 0.578 4 2 "[ +. -]"
1 11 ALA 0.000 0.000 . 0 "[ . ]"
1 12 THR 26.200 3.283 7 9 [******+**]
1 13 GLN 0.826 0.429 5 0 "[ . ]"
1 14 ASN 6.024 0.788 7 9 [******+*-]
1 15 ALA 29.518 3.283 7 9 [******+*-]
1 16 ARG 11.188 0.679 1 5 "[+*- * * ]"
1 17 ALA 13.864 1.586 5 6 "[ *-*+* * ]"
1 18 LYS 59.414 4.062 1 9 [+********]
1 19 CYS 41.547 2.542 4 9 [**-+*****]
1 20 ASP 81.023 3.156 3 9 [**+*****-]
1 21 ASN 11.786 0.956 7 9 [******+*-]
1 22 ASP 25.755 2.826 5 9 [****+-***]
1 23 LYS 56.252 2.475 8 9 [**-****+*]
1 24 CYS 45.534 2.542 4 9 [***+***-*]
1 25 VAL 21.948 1.202 9 8 "[-***** *+]"
1 26 CYS 115.537 5.909 1 9 [+****-***]
1 27 GLU 3.875 0.651 2 1 "[ + . ]"
1 28 PRO 12.095 0.520 8 4 "[ * -+*]"
1 29 LYS 2.001 0.679 1 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 ALA HA 1 2 THR H . . 3.000 2.596 2.349 2.774 . 0 0 "[ . ]" 1
2 1 1 ALA MB 1 2 THR H . . 6.000 3.008 2.133 3.787 . 0 0 "[ . ]" 1
3 1 2 THR H 1 2 THR MG . . 4.000 2.793 2.309 3.958 . 0 0 "[ . ]" 1
4 1 2 THR HA 1 2 THR HB . . 3.000 2.543 2.454 3.076 0.076 3 0 "[ . ]" 1
5 1 2 THR HA 1 3 CYS H . . 3.000 2.743 2.405 2.940 . 0 0 "[ . ]" 1
6 1 2 THR HB 1 3 CYS H . . 5.000 3.509 1.958 4.834 . 0 0 "[ . ]" 1
7 1 2 THR HB 1 4 GLU H . . 5.000 4.001 3.237 4.750 . 0 0 "[ . ]" 1
8 1 2 THR MG 1 3 CYS H . . 6.000 4.015 3.592 4.454 . 0 0 "[ . ]" 1
9 1 2 THR MG 1 4 GLU H . . 5.000 4.036 2.355 4.889 . 0 0 "[ . ]" 1
10 1 3 CYS CB 1 19 CYS SG . . 3.500 3.250 3.202 3.293 . 0 0 "[ . ]" 1
11 1 3 CYS H 1 3 CYS HB3 . . 3.000 2.855 2.610 2.984 . 0 0 "[ . ]" 1
12 1 3 CYS H 1 4 GLU H . . 3.000 3.144 2.663 3.736 0.736 8 2 "[ - + ]" 1
13 1 3 CYS HA 1 3 CYS HB2 . . 2.500 2.480 2.403 2.558 0.058 6 0 "[ . ]" 1
14 1 3 CYS HA 1 3 CYS HB3 . . 3.000 2.362 2.278 2.477 . 0 0 "[ . ]" 1
15 1 3 CYS HA 1 4 GLU H . . 3.000 2.918 2.437 3.289 0.289 1 0 "[ . ]" 1
16 1 3 CYS HA 1 6 CYS QB . . 3.000 2.933 2.321 3.686 0.686 8 1 "[ . + ]" 1
17 1 3 CYS HB2 1 4 GLU H . . 5.000 4.534 4.406 4.628 . 0 0 "[ . ]" 1
18 1 3 CYS HB2 1 6 CYS QB . . 3.000 2.900 2.489 3.128 0.128 3 0 "[ . ]" 1
19 1 3 CYS HB3 1 4 GLU H . . 5.000 4.707 4.647 4.825 . 0 0 "[ . ]" 1
20 1 3 CYS SG 1 19 CYS CB . . 3.500 3.327 3.106 3.438 . 0 0 "[ . ]" 1
21 1 3 CYS SG 1 19 CYS SG . . 2.100 2.122 2.106 2.147 0.047 5 0 "[ . ]" 1
22 1 4 GLU H 1 4 GLU HA . . 3.000 2.939 2.868 3.005 0.005 5 0 "[ . ]" 1
23 1 4 GLU H 1 4 GLU QB . . 3.000 2.464 2.113 2.786 . 0 0 "[ . ]" 1
24 1 4 GLU H 1 4 GLU QG . . 3.600 2.869 1.975 3.927 0.327 5 0 "[ . ]" 1
25 1 4 GLU H 1 5 ASP H . . 3.000 2.434 1.821 2.935 . 0 0 "[ . ]" 1
26 1 4 GLU HA 1 4 GLU QG . . 3.600 3.202 3.104 3.313 . 0 0 "[ . ]" 1
27 1 4 GLU HA 1 5 ASP H . . 5.000 3.523 3.309 3.713 . 0 0 "[ . ]" 1
28 1 4 GLU HA 1 7 PRO QB . . 3.000 3.728 2.745 4.140 1.140 3 8 "[**+****- ]" 1
29 1 4 GLU QB 1 5 ASP H . . 3.000 3.619 2.804 4.100 1.100 3 6 "[ *+-.** *]" 1
30 1 4 GLU QG 1 5 ASP QB . . 3.600 3.744 2.739 4.574 0.974 1 3 "[+ *- ]" 1
31 1 5 ASP HA 1 8 GLU H . . 5.000 5.016 4.044 5.918 0.918 4 1 "[ +. ]" 1
32 1 6 CYS CB 1 24 CYS SG . . 3.500 2.987 2.909 3.093 . 0 0 "[ . ]" 1
33 1 6 CYS H 1 7 PRO QD . . 5.000 2.577 1.942 3.798 . 0 0 "[ . ]" 1
34 1 6 CYS HA 1 7 PRO QD . . 3.000 3.683 3.572 3.851 0.851 9 9 [*****-**+] 1
35 1 6 CYS HA 1 9 HIS QB . . 3.000 2.771 2.072 3.062 0.062 1 0 "[ . ]" 1
36 1 6 CYS QB 1 7 PRO QD . . 2.500 2.679 1.651 3.525 1.025 6 3 "[* .+- ]" 1
37 1 6 CYS QB 1 17 ALA MB . . 4.000 3.304 2.767 3.998 . 0 0 "[ . ]" 1
38 1 6 CYS QB 1 20 ASP QB . . 3.500 5.784 5.123 6.656 3.156 3 9 [**+****-*] 1
39 1 6 CYS O 1 26 CYS H . . 2.200 7.681 7.204 8.109 5.909 1 9 [+******-*] 1
40 1 6 CYS O 1 26 CYS N . . 3.200 6.829 6.290 7.319 4.119 1 9 [+******-*] 1
41 1 6 CYS SG 1 24 CYS CB . . 3.500 2.974 2.868 3.132 . 0 0 "[ . ]" 1
42 1 6 CYS SG 1 24 CYS SG . . 2.100 2.053 2.014 2.076 . 0 0 "[ . ]" 1
43 1 7 PRO HA 1 7 PRO QD . . 3.000 3.302 3.030 3.449 0.449 4 0 "[ . ]" 1
44 1 7 PRO HA 1 10 CYS H . . 5.000 4.539 4.056 5.030 0.030 8 0 "[ . ]" 1
45 1 7 PRO HA 1 17 ALA MB . . 4.000 1.808 1.586 1.949 0.214 2 0 "[ . ]" 1
46 1 7 PRO QB 1 7 PRO QD . . 3.000 2.366 1.991 2.644 . 0 0 "[ . ]" 1
47 1 7 PRO QB 1 8 GLU H . . 5.000 3.365 2.360 3.751 . 0 0 "[ . ]" 1
48 1 7 PRO QB 1 17 ALA MB . . 4.000 3.590 3.310 3.723 . 0 0 "[ . ]" 1
49 1 7 PRO QD 1 8 GLU H . . 3.000 2.708 2.164 3.764 0.764 5 2 "[ + - ]" 1
50 1 7 PRO QD 1 17 ALA MB . . 6.000 3.972 3.255 4.340 . 0 0 "[ . ]" 1
51 1 7 PRO QG 1 8 GLU H . . 3.000 3.228 2.389 4.702 1.702 5 3 "[ - + * ]" 1
52 1 7 PRO QG 1 18 LYS QG . . 5.000 6.429 5.759 7.466 2.466 9 9 [****-***+] 1
53 1 7 PRO O 1 17 ALA H . . 2.200 3.031 2.359 3.786 1.586 5 6 "[ ***+- * ]" 1
54 1 7 PRO O 1 17 ALA N . . 3.200 3.187 2.620 3.971 0.771 5 2 "[ + - ]" 1
55 1 8 GLU H 1 8 GLU HA . . 3.000 2.945 2.872 2.978 . 0 0 "[ . ]" 1
56 1 8 GLU H 1 8 GLU QB . . 3.000 2.175 1.850 2.302 . 0 0 "[ . ]" 1
57 1 8 GLU H 1 8 GLU HG2 . . 5.000 3.926 3.318 4.307 . 0 0 "[ . ]" 1
58 1 8 GLU H 1 8 GLU HG3 . . 5.000 3.584 2.381 4.532 . 0 0 "[ . ]" 1
59 1 8 GLU H 1 9 HIS H . . 3.000 2.139 1.866 2.519 . 0 0 "[ . ]" 1
60 1 8 GLU HA 1 8 GLU HG2 . . 3.000 2.930 2.488 3.426 0.426 3 0 "[ . ]" 1
61 1 8 GLU HA 1 9 HIS H . . 3.000 3.523 3.411 3.685 0.685 8 5 "[- * ** + ]" 1
62 1 8 GLU HA 1 11 ALA H . . 5.000 3.497 3.181 3.683 . 0 0 "[ . ]" 1
63 1 8 GLU HA 1 11 ALA MB . . 4.000 2.813 2.333 3.136 . 0 0 "[ . ]" 1
64 1 8 GLU HA 1 12 THR H . . 5.000 5.236 4.901 5.743 0.743 7 1 "[ . + ]" 1
65 1 8 GLU QB 1 9 HIS H . . 3.000 3.091 2.524 3.394 0.394 7 0 "[ . ]" 1
66 1 9 HIS H 1 9 HIS QB . . 3.000 2.246 2.154 2.285 . 0 0 "[ . ]" 1
67 1 9 HIS H 1 10 CYS H . . 3.000 2.776 2.594 2.980 . 0 0 "[ . ]" 1
68 1 9 HIS QB 1 9 HIS HD1 . . 3.000 2.761 2.547 3.163 0.163 2 0 "[ . ]" 1
69 1 9 HIS QB 1 10 CYS H . . 3.000 3.310 2.401 3.578 0.578 4 2 "[ +. -]" 1
70 1 10 CYS CB 1 26 CYS SG . . 3.500 3.263 3.231 3.299 . 0 0 "[ . ]" 1
71 1 10 CYS H 1 10 CYS HB3 . . 3.000 2.635 2.246 3.109 0.109 1 0 "[ . ]" 1
72 1 10 CYS H 1 11 ALA H . . 3.000 2.085 1.851 2.416 . 0 0 "[ . ]" 1
73 1 10 CYS HA 1 10 CYS HB2 . . 3.000 2.437 2.265 2.709 . 0 0 "[ . ]" 1
74 1 10 CYS HA 1 13 GLN QB . . 6.000 4.563 3.873 5.611 . 0 0 "[ . ]" 1
75 1 10 CYS HA 1 13 GLN QG . . 5.000 4.277 3.736 4.779 . 0 0 "[ . ]" 1
76 1 10 CYS HB2 1 11 ALA H . . 5.000 4.264 3.917 4.493 . 0 0 "[ . ]" 1
77 1 10 CYS HB2 1 15 ALA MB . . 6.000 4.186 3.544 6.062 0.062 7 0 "[ . ]" 1
78 1 10 CYS HB2 1 17 ALA MB . . 3.500 2.671 2.022 3.234 . 0 0 "[ . ]" 1
79 1 10 CYS HB3 1 15 ALA MB . . 6.000 3.069 2.197 4.741 . 0 0 "[ . ]" 1
80 1 10 CYS HB3 1 17 ALA MB . . 3.500 2.405 1.924 3.321 . 0 0 "[ . ]" 1
81 1 10 CYS SG 1 26 CYS CB . . 3.500 3.274 3.233 3.325 . 0 0 "[ . ]" 1
82 1 10 CYS SG 1 26 CYS SG . . 2.100 2.101 2.089 2.120 0.020 9 0 "[ . ]" 1
83 1 11 ALA H 1 11 ALA HA . . 3.000 2.906 2.870 2.918 . 0 0 "[ . ]" 1
84 1 11 ALA H 1 12 THR H . . 3.000 2.333 2.279 2.403 . 0 0 "[ . ]" 1
85 1 11 ALA HA 1 14 ASN H . . 5.000 3.794 3.649 4.105 . 0 0 "[ . ]" 1
86 1 11 ALA MB 1 12 THR H . . 6.000 2.954 2.741 3.155 . 0 0 "[ . ]" 1
87 1 12 THR H 1 12 THR HA . . 3.000 2.725 2.670 2.791 . 0 0 "[ . ]" 1
88 1 12 THR H 1 12 THR HB . . 3.000 2.377 2.320 2.411 . 0 0 "[ . ]" 1
89 1 12 THR H 1 12 THR MG . . 4.000 3.554 3.527 3.577 . 0 0 "[ . ]" 1
90 1 12 THR H 1 13 GLN H . . 3.000 2.986 2.815 3.128 0.128 6 0 "[ . ]" 1
91 1 12 THR H 1 13 GLN QB . . 6.000 5.121 4.811 5.470 . 0 0 "[ . ]" 1
92 1 12 THR H 1 13 GLN QG . . 6.000 4.679 4.299 4.965 . 0 0 "[ . ]" 1
93 1 12 THR HA 1 12 THR HB . . 3.000 3.065 3.057 3.073 0.073 7 0 "[ . ]" 1
94 1 12 THR HB 1 15 ALA H . . 3.000 5.556 5.196 6.283 3.283 7 9 [***-**+**] 1
95 1 13 GLN H 1 14 ASN H . . 3.000 2.228 1.851 2.519 . 0 0 "[ . ]" 1
96 1 13 GLN HA 1 13 GLN QG . . 3.600 2.795 2.324 3.326 . 0 0 "[ . ]" 1
97 1 13 GLN QB 1 14 ASN H . . 6.000 2.566 2.191 3.786 . 0 0 "[ . ]" 1
98 1 13 GLN QB 1 15 ALA H . . 5.000 4.496 3.972 5.429 0.429 5 0 "[ . ]" 1
99 1 13 GLN QG 1 14 ASN H . . 6.000 3.574 1.957 4.191 . 0 0 "[ . ]" 1
100 1 13 GLN QG 1 15 ALA H . . 6.000 5.284 3.636 6.054 0.054 7 0 "[ . ]" 1
101 1 14 ASN H 1 14 ASN HA . . 3.000 2.996 2.963 3.021 0.021 5 0 "[ . ]" 1
102 1 14 ASN H 1 15 ALA H . . 3.000 2.177 1.988 2.619 . 0 0 "[ . ]" 1
103 1 14 ASN H 1 15 ALA MB . . 6.000 3.532 3.021 4.460 . 0 0 "[ . ]" 1
104 1 14 ASN HA 1 14 ASN HB2 . . 3.000 2.772 2.375 2.998 . 0 0 "[ . ]" 1
105 1 14 ASN HA 1 14 ASN HB3 . . 3.000 2.568 2.339 2.980 . 0 0 "[ . ]" 1
106 1 14 ASN HA 1 15 ALA H . . 3.000 3.664 3.513 3.788 0.788 7 9 [******+*-] 1
107 1 15 ALA MB 1 16 ARG H . . 4.000 1.952 1.818 2.244 . 0 0 "[ . ]" 1
108 1 15 ALA MB 1 26 CYS HA . . 6.000 3.388 2.793 4.759 . 0 0 "[ . ]" 1
109 1 15 ALA MB 1 27 GLU H . . 6.000 2.454 1.903 3.426 . 0 0 "[ . ]" 1
110 1 15 ALA MB 1 28 PRO HB3 . . 6.000 4.816 3.903 5.377 . 0 0 "[ . ]" 1
111 1 16 ARG H 1 16 ARG HB2 . . 3.000 3.070 2.781 3.467 0.467 7 0 "[ . ]" 1
112 1 16 ARG H 1 27 GLU H . . 5.000 2.137 1.634 2.957 0.166 5 0 "[ . ]" 1
113 1 16 ARG H 1 27 GLU O . . 2.200 1.884 1.734 2.074 0.066 9 0 "[ . ]" 1
114 1 16 ARG HA 1 16 ARG HB2 . . 3.000 2.410 2.178 2.620 . 0 0 "[ . ]" 1
115 1 16 ARG HA 1 16 ARG HB3 . . 3.000 2.945 2.858 3.021 0.021 4 0 "[ . ]" 1
116 1 16 ARG HA 1 16 ARG QD . . 3.600 3.209 2.215 4.010 0.410 5 0 "[ . ]" 1
117 1 16 ARG HA 1 16 ARG QG . . 3.600 2.497 2.271 2.725 . 0 0 "[ . ]" 1
118 1 16 ARG HA 1 17 ALA H . . 3.000 3.454 3.295 3.629 0.629 5 4 "[ *- + * ]" 1
119 1 16 ARG HB2 1 16 ARG QD . . 3.600 2.200 1.971 2.345 . 0 0 "[ . ]" 1
120 1 16 ARG HB3 1 16 ARG QD . . 3.600 2.795 2.434 3.171 . 0 0 "[ . ]" 1
121 1 16 ARG HB3 1 28 PRO QD . . 5.000 4.498 4.224 4.696 . 0 0 "[ . ]" 1
122 1 16 ARG QD 1 29 LYS HA . . 3.600 3.517 2.490 4.279 0.679 1 1 "[+ . ]" 1
123 1 16 ARG QG 1 17 ALA H . . 5.600 2.153 1.939 2.308 . 0 0 "[ . ]" 1
124 1 16 ARG HG3 1 17 ALA H . . 3.000 2.644 1.963 3.223 0.223 5 0 "[ . ]" 1
125 1 16 ARG N 1 27 GLU O . . 3.200 2.747 2.603 2.885 . 0 0 "[ . ]" 1
126 1 16 ARG O 1 27 GLU H . . 2.200 2.162 1.924 2.851 0.651 2 1 "[ + . ]" 1
127 1 16 ARG O 1 27 GLU N . . 3.200 3.019 2.749 3.835 0.635 2 1 "[ + . ]" 1
128 1 17 ALA HA 1 18 LYS H . . 5.000 2.467 2.217 2.698 . 0 0 "[ . ]" 1
129 1 17 ALA HA 1 26 CYS HA . . 3.000 2.150 1.920 2.587 . 0 0 "[ . ]" 1
130 1 17 ALA HA 1 27 GLU H . . 3.500 2.527 1.978 3.042 . 0 0 "[ . ]" 1
131 1 17 ALA MB 1 18 LYS H . . 6.000 2.296 1.744 2.666 0.056 3 0 "[ . ]" 1
132 1 18 LYS H 1 18 LYS HA . . 3.000 2.932 2.819 3.005 0.005 2 0 "[ . ]" 1
133 1 18 LYS H 1 18 LYS QB . . 3.000 2.920 2.626 3.289 0.289 5 0 "[ . ]" 1
134 1 18 LYS H 1 25 VAL HB . . 5.000 5.368 4.653 5.789 0.789 8 5 "[-* *.* + ]" 1
135 1 18 LYS H 1 25 VAL O . . 2.200 2.319 1.748 3.314 1.114 9 3 "[ * - +]" 1
136 1 18 LYS HA 1 18 LYS QG . . 3.000 3.048 2.805 3.330 0.330 5 0 "[ . ]" 1
137 1 18 LYS HA 1 19 CYS H . . 3.000 3.745 3.246 3.920 0.920 6 8 "[**-**+* *]" 1
138 1 18 LYS QB 1 19 CYS H . . 5.000 2.895 1.754 4.000 0.046 9 0 "[ . ]" 1
139 1 18 LYS QB 1 24 CYS HB3 . . 5.000 4.807 4.461 5.238 0.238 9 0 "[ . ]" 1
140 1 18 LYS QB 1 25 VAL MG1 . . 6.000 4.481 3.410 5.190 . 0 0 "[ . ]" 1
141 1 18 LYS QD 1 19 CYS H . . 5.600 4.931 3.357 5.555 . 0 0 "[ . ]" 1
142 1 18 LYS QG 1 19 CYS H . . 5.000 4.484 3.544 5.479 0.479 1 0 "[ . ]" 1
143 1 18 LYS QG 1 26 CYS QB . . 2.500 5.318 4.233 6.562 4.062 1 9 [+*-******] 1
144 1 18 LYS N 1 25 VAL O . . 3.200 3.109 2.539 4.002 0.802 9 1 "[ . +]" 1
145 1 18 LYS O 1 25 VAL H . . 2.200 2.353 1.841 3.402 1.202 9 2 "[ - . +]" 1
146 1 18 LYS O 1 25 VAL N . . 3.200 3.003 2.465 3.629 0.429 3 0 "[ . ]" 1
147 1 19 CYS H 1 19 CYS QB . . 3.000 2.804 2.382 3.182 0.182 7 0 "[ . ]" 1
148 1 19 CYS HA 1 24 CYS H . . 3.000 4.933 4.273 5.542 2.542 4 9 [***+***-*] 1
149 1 19 CYS HA 1 24 CYS HA . . 3.000 2.736 2.056 3.329 0.329 1 0 "[ . ]" 1
150 1 19 CYS QB 1 24 CYS H . . 5.000 6.627 5.452 7.210 2.210 4 8 "[***+**- *]" 1
151 1 20 ASP H 1 20 ASP QB . . 3.000 2.112 1.941 2.341 . 0 0 "[ . ]" 1
152 1 20 ASP H 1 23 LYS HA . . 3.000 4.443 3.837 4.911 1.911 5 9 [****+***-] 1
153 1 20 ASP H 1 23 LYS QD . . 2.500 4.465 3.985 4.975 2.475 8 9 [**-****+*] 1
154 1 20 ASP HA 1 21 ASN H . . 3.000 3.090 2.651 3.318 0.318 8 0 "[ . ]" 1
155 1 20 ASP QB 1 22 ASP HA . . 3.000 5.078 4.503 5.826 2.826 5 9 [****+***-] 1
156 1 20 ASP QB 1 23 LYS QG . . 3.000 4.074 3.665 4.506 1.506 1 9 [+*******-] 1
157 1 21 ASN H 1 21 ASN HA . . 3.000 2.778 2.618 2.889 . 0 0 "[ . ]" 1
158 1 21 ASN H 1 22 ASP H . . 3.000 2.810 2.557 3.345 0.345 3 0 "[ . ]" 1
159 1 21 ASN HA 1 21 ASN HB2 . . 2.500 2.367 2.213 2.499 . 0 0 "[ . ]" 1
160 1 21 ASN HA 1 21 ASN HB3 . . 2.500 2.607 2.279 3.007 0.507 9 1 "[ . +]" 1
161 1 21 ASN HA 1 22 ASP H . . 3.000 3.631 3.574 3.723 0.723 3 9 [**+**-***] 1
162 1 21 ASN HB3 1 22 ASP H . . 5.000 3.596 2.491 4.181 . 0 0 "[ . ]" 1
163 1 21 ASN HB3 1 23 LYS QD . . 5.600 5.755 4.529 6.556 0.956 7 3 "[ - * + ]" 1
164 1 22 ASP H 1 22 ASP HA . . 3.000 2.873 2.763 2.989 . 0 0 "[ . ]" 1
165 1 22 ASP H 1 23 LYS H . . 3.000 1.746 1.492 2.037 0.308 7 0 "[ . ]" 1
166 1 22 ASP HA 1 22 ASP HB2 . . 3.000 2.515 2.371 2.988 . 0 0 "[ . ]" 1
167 1 22 ASP HA 1 22 ASP HB3 . . 3.000 2.872 2.493 2.991 . 0 0 "[ . ]" 1
168 1 22 ASP HA 1 23 LYS H . . 5.000 3.451 3.019 3.706 . 0 0 "[ . ]" 1
169 1 23 LYS H 1 23 LYS QB . . 3.600 3.096 2.778 3.265 . 0 0 "[ . ]" 1
170 1 23 LYS H 1 23 LYS QG . . 5.000 2.949 2.291 3.423 . 0 0 "[ . ]" 1
171 1 23 LYS H 1 24 CYS H . . 3.000 4.340 3.768 4.627 1.627 3 9 [**+****-*] 1
172 1 24 CYS H 1 24 CYS HB2 . . 3.000 2.392 2.144 3.135 0.135 8 0 "[ . ]" 1
173 1 24 CYS H 1 25 VAL H . . 5.000 4.524 4.170 4.788 . 0 0 "[ . ]" 1
174 1 24 CYS H 1 25 VAL MG1 . . 6.000 5.224 3.797 5.668 . 0 0 "[ . ]" 1
175 1 24 CYS HA 1 25 VAL H . . 3.000 2.624 2.495 2.914 . 0 0 "[ . ]" 1
176 1 24 CYS HA 1 25 VAL MG1 . . 6.000 3.823 3.314 4.268 . 0 0 "[ . ]" 1
177 1 24 CYS HB2 1 25 VAL MG1 . . 6.000 5.313 4.695 5.904 . 0 0 "[ . ]" 1
178 1 24 CYS HB3 1 25 VAL MG1 . . 6.000 4.834 4.449 5.339 . 0 0 "[ . ]" 1
179 1 25 VAL H 1 25 VAL HB . . 3.000 3.240 2.920 3.526 0.526 3 1 "[ + . ]" 1
180 1 25 VAL HA 1 25 VAL HB . . 3.000 2.461 2.428 2.486 . 0 0 "[ . ]" 1
181 1 25 VAL HA 1 26 CYS H . . 3.000 3.770 3.445 4.032 1.032 9 7 "[ ****- *+]" 1
182 1 25 VAL HB 1 26 CYS H . . 5.000 4.314 3.926 5.457 0.457 9 0 "[ . ]" 1
183 1 25 VAL MG2 1 26 CYS H . . 6.000 2.427 1.620 3.431 0.180 7 0 "[ . ]" 1
184 1 26 CYS H 1 26 CYS QB . . 3.000 2.530 2.320 2.688 . 0 0 "[ . ]" 1
185 1 26 CYS HA 1 27 GLU H . . 5.000 2.471 2.321 2.684 . 0 0 "[ . ]" 1
186 1 26 CYS QB 1 27 GLU H . . 5.000 2.683 2.579 2.858 . 0 0 "[ . ]" 1
187 1 27 GLU H 1 27 GLU HB2 . . 3.000 2.905 2.640 3.643 0.643 2 1 "[ + . ]" 1
188 1 27 GLU HA 1 27 GLU HB2 . . 3.000 2.928 2.616 3.065 0.065 8 0 "[ . ]" 1
189 1 27 GLU HA 1 27 GLU HB3 . . 3.000 2.362 2.145 2.523 . 0 0 "[ . ]" 1
190 1 27 GLU HA 1 28 PRO QD . . 2.500 2.499 2.341 2.668 0.168 8 0 "[ . ]" 1
191 1 28 PRO HA 1 28 PRO HB3 . . 3.000 2.312 2.282 2.348 . 0 0 "[ . ]" 1
192 1 28 PRO HA 1 28 PRO QD . . 3.000 3.494 3.460 3.520 0.520 8 4 "[ * -+*]" 1
193 1 28 PRO HA 1 28 PRO QG . . 3.000 3.434 3.423 3.442 0.442 3 0 "[ . ]" 1
194 1 28 PRO HA 1 29 LYS H . . 3.000 2.450 2.346 2.610 . 0 0 "[ . ]" 1
195 1 28 PRO HB2 1 28 PRO QD . . 3.000 3.266 3.089 3.334 0.334 2 0 "[ . ]" 1
196 1 28 PRO HB2 1 29 LYS H . . 5.000 2.863 2.740 2.968 . 0 0 "[ . ]" 1
197 1 28 PRO HB3 1 28 PRO QD . . 3.000 3.108 3.012 3.245 0.245 5 0 "[ . ]" 1
198 1 28 PRO HB3 1 29 LYS H . . 5.000 3.575 3.431 3.672 . 0 0 "[ . ]" 1
199 1 29 LYS H 1 29 LYS HA . . 3.000 2.881 2.861 2.903 . 0 0 "[ . ]" 1
200 1 29 LYS H 1 29 LYS HB3 . . 3.000 2.195 2.143 2.278 . 0 0 "[ . ]" 1
201 1 29 LYS H 1 29 LYS HG3 . . 5.000 3.228 2.935 4.303 . 0 0 "[ . ]" 1
202 1 29 LYS HA 1 29 LYS HB3 . . 3.000 2.696 2.621 2.997 . 0 0 "[ . ]" 1
203 1 29 LYS HB3 1 29 LYS QD . . 3.100 2.215 2.040 3.474 0.374 9 0 "[ . ]" 1
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