NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
589858 |
2mvl   |
25274 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mvl
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 123
_Distance_constraint_stats_list.Viol_count 354
_Distance_constraint_stats_list.Viol_total 2543.643
_Distance_constraint_stats_list.Viol_max 1.994
_Distance_constraint_stats_list.Viol_rms 0.2069
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0517
_Distance_constraint_stats_list.Viol_average_violations_only 0.3593
_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 2 ASN 0.025 0.025 14 0 "[ . 1 . 2]"
1 3 ARG 8.293 1.403 8 6 "[** *. +*1 . - 2]"
1 4 ARG 23.101 1.902 2 10 "[*+ *. *** . **-*]"
1 5 LYS 23.265 1.902 2 8 "[ + * * *. **-*]"
1 6 SER 4.905 0.872 18 2 "[ . 1 . -+ 2]"
1 7 GLY 2.373 0.872 18 2 "[ . 1 . -+ 2]"
1 8 LYS 3.429 0.744 5 3 "[* + 1 . - 2]"
1 9 TYR 4.728 0.567 10 1 "[ . + . 2]"
1 10 LYS 8.488 0.567 10 10 "[ * ** +* ***- * 2]"
1 11 LYS 51.789 1.994 10 19 "[** ******+*******-**]"
1 12 VAL 0.513 0.091 20 0 "[ . 1 . 2]"
1 13 GLU 0.692 0.151 10 0 "[ . 1 . 2]"
1 14 ILE 57.415 1.994 10 19 "[** ******+*******-**]"
1 15 LYS 0.656 0.151 10 0 "[ . 1 . 2]"
1 16 GLU 2.718 0.154 12 0 "[ . 1 . 2]"
1 19 GLU 0.882 0.288 3 0 "[ . 1 . 2]"
1 20 LEU 0.932 0.288 3 0 "[ . 1 . 2]"
1 21 ARG 9.798 0.863 7 13 "[- **.*+*** * ** **2]"
1 22 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 GLU 1.357 0.356 6 0 "[ . 1 . 2]"
1 24 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 SER 1.940 0.356 6 0 "[ . 1 . 2]"
1 26 LEU 0.738 0.302 8 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 2 ASN HA 1 3 ARG H . . 3.100 2.410 1.966 3.125 0.025 14 0 "[ . 1 . 2]" 1
2 1 2 ASN QB 1 3 ARG H . . 4.130 3.622 2.478 4.121 . 0 0 "[ . 1 . 2]" 1
3 1 3 ARG H 1 3 ARG QB . . 2.720 1.880 1.432 2.756 0.036 14 0 "[ . 1 . 2]" 1
4 1 3 ARG H 1 3 ARG HG2 . . 5.500 3.001 1.929 3.594 . 0 0 "[ . 1 . 2]" 1
5 1 3 ARG H 1 3 ARG QG . . 4.630 2.344 1.911 2.494 . 0 0 "[ . 1 . 2]" 1
6 1 3 ARG H 1 3 ARG HG3 . . 5.500 2.797 2.418 3.642 . 0 0 "[ . 1 . 2]" 1
7 1 3 ARG H 1 4 ARG H . . 2.790 3.142 2.407 4.193 1.403 8 6 "[** *. +*1 . - 2]" 1
8 1 4 ARG H 1 4 ARG QG . . 3.670 2.406 1.767 3.038 . 0 0 "[ . 1 . 2]" 1
9 1 4 ARG H 1 5 LYS H . . 2.700 3.210 2.734 4.602 1.902 2 6 "[ + . - . ****]" 1
10 1 4 ARG H 1 5 LYS QB . . 5.160 5.152 4.655 6.464 1.304 2 4 "[ + . 1 . * -*]" 1
11 1 4 ARG QB 1 5 LYS H . . 4.300 3.650 3.074 4.082 . 0 0 "[ . 1 . 2]" 1
12 1 4 ARG QG 1 5 LYS H . . 4.530 3.712 2.941 4.929 0.399 20 0 "[ . 1 . 2]" 1
13 1 5 LYS H 1 5 LYS QB . . 3.590 2.494 2.181 2.946 . 0 0 "[ . 1 . 2]" 1
14 1 5 LYS H 1 5 LYS QD . . 4.930 4.117 3.871 4.529 . 0 0 "[ . 1 . 2]" 1
15 1 5 LYS H 1 5 LYS HG2 . . 3.000 2.856 2.221 3.875 0.875 14 4 "[ * . - +. *]" 1
16 1 5 LYS H 1 5 LYS QG . . 2.500 2.416 2.163 2.965 0.465 5 0 "[ . 1 . 2]" 1
17 1 5 LYS H 1 5 LYS HG3 . . 3.000 2.994 2.356 3.969 0.969 5 1 "[ + 1 . 2]" 1
18 1 5 LYS QE 1 5 LYS QG . . 2.890 2.380 2.293 2.774 . 0 0 "[ . 1 . 2]" 1
19 1 6 SER H 1 6 SER QB . . 2.370 2.377 2.110 2.836 0.466 18 0 "[ . 1 . 2]" 1
20 1 6 SER H 1 7 GLY H . . 3.600 2.942 2.634 4.472 0.872 18 2 "[ . 1 . -+ 2]" 1
21 1 6 SER HA 1 7 GLY H . . 3.500 3.413 2.044 3.586 0.086 9 0 "[ . 1 . 2]" 1
22 1 7 GLY H 1 8 LYS H . . 5.500 3.028 2.132 3.503 . 0 0 "[ . 1 . 2]" 1
23 1 7 GLY QA 1 9 TYR H . . 5.340 3.297 2.750 4.338 . 0 0 "[ . 1 . 2]" 1
24 1 8 LYS H 1 8 LYS QB . . 3.510 2.617 2.397 3.012 . 0 0 "[ . 1 . 2]" 1
25 1 8 LYS H 1 8 LYS HG2 . . 3.260 2.815 1.831 4.004 0.744 5 3 "[* + 1 . - 2]" 1
26 1 8 LYS H 1 8 LYS QG . . 2.490 2.116 1.555 3.143 0.653 5 1 "[ + 1 . 2]" 1
27 1 8 LYS H 1 8 LYS HG3 . . 3.260 2.632 1.574 3.323 0.063 4 0 "[ . 1 . 2]" 1
28 1 8 LYS HA 1 8 LYS QB . . 2.400 2.269 2.114 2.428 0.028 5 0 "[ . 1 . 2]" 1
29 1 8 LYS QB 1 9 TYR H . . 5.020 3.267 2.501 3.707 . 0 0 "[ . 1 . 2]" 1
30 1 8 LYS QB 1 9 TYR QD . . 4.340 3.582 2.667 4.238 . 0 0 "[ . 1 . 2]" 1
31 1 8 LYS QE 1 8 LYS QG . . 2.350 1.756 1.695 1.771 . 0 0 "[ . 1 . 2]" 1
32 1 9 TYR H 1 9 TYR HB2 . . 3.000 2.353 2.060 3.567 0.567 10 1 "[ . + . 2]" 1
33 1 9 TYR H 1 9 TYR HB3 . . 3.680 3.425 2.861 3.511 . 0 0 "[ . 1 . 2]" 1
34 1 9 TYR H 1 9 TYR QD . . 3.670 1.628 1.500 2.362 . 0 0 "[ . 1 . 2]" 1
35 1 9 TYR HB2 1 9 TYR QD . . 2.400 2.563 2.009 2.673 0.273 12 0 "[ . 1 . 2]" 1
36 1 9 TYR HB2 1 10 LYS H . . 4.390 3.111 3.006 3.189 . 0 0 "[ . 1 . 2]" 1
37 1 9 TYR HB3 1 9 TYR QD . . 2.700 2.379 2.284 2.785 0.085 17 0 "[ . 1 . 2]" 1
38 1 9 TYR HB3 1 10 LYS H . . 3.940 3.940 3.858 4.011 0.071 2 0 "[ . 1 . 2]" 1
39 1 9 TYR QD 1 12 VAL HB . . 4.610 4.014 1.852 4.613 0.003 10 0 "[ . 1 . 2]" 1
40 1 9 TYR QD 1 12 VAL QG . . 4.060 3.744 1.785 4.100 0.040 19 0 "[ . 1 . 2]" 1
41 1 10 LYS H 1 10 LYS QB . . 3.000 2.195 2.108 2.461 . 0 0 "[ . 1 . 2]" 1
42 1 10 LYS H 1 10 LYS QD . . 3.720 3.735 3.597 3.787 0.067 3 0 "[ . 1 . 2]" 1
43 1 10 LYS H 1 10 LYS QG . . 3.550 3.636 1.991 4.117 0.567 10 10 "[ * ** +* ***- * 2]" 1
44 1 10 LYS QE 1 10 LYS QG . . 3.180 1.737 1.703 1.763 . 0 0 "[ . 1 . 2]" 1
45 1 11 LYS H 1 11 LYS QB . . 3.280 2.444 2.291 2.786 . 0 0 "[ . 1 . 2]" 1
46 1 11 LYS H 1 11 LYS QD . . 4.600 2.623 2.351 3.600 . 0 0 "[ . 1 . 2]" 1
47 1 11 LYS H 1 11 LYS QG . . 3.700 2.987 2.074 3.455 . 0 0 "[ . 1 . 2]" 1
48 1 11 LYS H 1 12 VAL H . . 3.750 2.407 2.222 2.532 . 0 0 "[ . 1 . 2]" 1
49 1 11 LYS H 1 14 ILE HB . . 5.360 5.616 4.741 7.235 1.875 10 4 "[ .*- + . * 2]" 1
50 1 11 LYS HA 1 11 LYS QB . . 2.400 2.371 2.119 2.447 0.047 6 0 "[ . 1 . 2]" 1
51 1 11 LYS HA 1 14 ILE HB . . 2.700 3.947 3.087 4.694 1.994 10 19 "[** ******+****-*****]" 1
52 1 11 LYS HA 1 14 ILE QG . . 4.390 4.520 3.819 5.665 1.275 12 4 "[ *.*- 1 + . 2]" 1
53 1 11 LYS HA 1 14 ILE MG . . 4.180 4.765 2.529 5.921 1.741 10 14 "[** ** *+****. *-**]" 1
54 1 11 LYS QB 1 12 VAL H . . 3.560 2.764 2.388 3.651 0.091 20 0 "[ . 1 . 2]" 1
55 1 12 VAL H 1 12 VAL HB . . 3.270 2.432 1.718 2.540 . 0 0 "[ . 1 . 2]" 1
56 1 12 VAL H 1 12 VAL MG1 . . 3.770 3.765 3.396 3.828 0.058 12 0 "[ . 1 . 2]" 1
57 1 12 VAL H 1 12 VAL QG . . 3.260 2.193 1.956 2.424 . 0 0 "[ . 1 . 2]" 1
58 1 12 VAL H 1 12 VAL MG2 . . 3.770 2.210 1.962 2.482 . 0 0 "[ . 1 . 2]" 1
59 1 12 VAL H 1 13 GLU H . . 3.520 2.880 2.673 3.096 . 0 0 "[ . 1 . 2]" 1
60 1 12 VAL HA 1 12 VAL MG1 . . 3.660 2.508 2.355 3.075 . 0 0 "[ . 1 . 2]" 1
61 1 12 VAL HA 1 12 VAL QG . . 2.370 2.180 2.101 2.352 . 0 0 "[ . 1 . 2]" 1
62 1 12 VAL HA 1 12 VAL MG2 . . 3.660 2.405 2.308 2.529 . 0 0 "[ . 1 . 2]" 1
63 1 12 VAL HB 1 13 GLU H . . 3.390 2.417 2.028 2.819 . 0 0 "[ . 1 . 2]" 1
64 1 12 VAL QG 1 13 GLU H . . 3.120 2.957 2.782 3.059 . 0 0 "[ . 1 . 2]" 1
65 1 12 VAL MG1 1 13 GLU H . . 4.110 3.071 2.827 3.173 . 0 0 "[ . 1 . 2]" 1
66 1 12 VAL MG2 1 13 GLU H . . 4.110 3.878 3.579 4.146 0.036 10 0 "[ . 1 . 2]" 1
67 1 13 GLU H 1 13 GLU QB . . 3.470 2.092 1.944 2.484 . 0 0 "[ . 1 . 2]" 1
68 1 13 GLU H 1 13 GLU HG2 . . 5.190 4.324 2.858 4.536 . 0 0 "[ . 1 . 2]" 1
69 1 13 GLU H 1 13 GLU QG . . 4.420 3.558 2.093 3.828 . 0 0 "[ . 1 . 2]" 1
70 1 13 GLU H 1 13 GLU HG3 . . 5.190 3.805 2.133 4.135 . 0 0 "[ . 1 . 2]" 1
71 1 13 GLU HA 1 13 GLU QG . . 3.740 2.315 2.068 2.958 . 0 0 "[ . 1 . 2]" 1
72 1 13 GLU HA 1 15 LYS H . . 4.100 3.879 2.895 4.251 0.151 10 0 "[ . 1 . 2]" 1
73 1 13 GLU HA 1 16 GLU H . . 4.000 3.145 2.025 3.643 . 0 0 "[ . 1 . 2]" 1
74 1 13 GLU HB2 1 15 LYS H . . 5.500 5.233 4.640 5.484 . 0 0 "[ . 1 . 2]" 1
75 1 13 GLU HB3 1 15 LYS H . . 5.500 4.797 4.415 4.831 . 0 0 "[ . 1 . 2]" 1
76 1 13 GLU QG 1 14 ILE H . . 5.130 4.009 2.200 4.442 . 0 0 "[ . 1 . 2]" 1
77 1 14 ILE H 1 14 ILE HB . . 3.770 2.476 2.026 2.623 . 0 0 "[ . 1 . 2]" 1
78 1 14 ILE H 1 14 ILE MD . . 3.000 3.165 2.307 3.991 0.991 7 1 "[ . + 1 . 2]" 1
79 1 14 ILE H 1 14 ILE QG . . 3.410 2.438 1.976 4.106 0.696 7 1 "[ . + 1 . 2]" 1
80 1 14 ILE H 1 14 ILE MG . . 4.420 3.712 2.404 3.877 . 0 0 "[ . 1 . 2]" 1
81 1 14 ILE HA 1 14 ILE QG . . 3.310 2.883 2.238 3.083 . 0 0 "[ . 1 . 2]" 1
82 1 15 LYS H 1 15 LYS QB . . 3.270 2.221 1.829 2.458 . 0 0 "[ . 1 . 2]" 1
83 1 15 LYS H 1 16 GLU H . . 3.990 2.530 2.179 2.784 . 0 0 "[ . 1 . 2]" 1
84 1 15 LYS H 1 16 GLU HB2 . . 5.360 4.741 4.426 5.194 . 0 0 "[ . 1 . 2]" 1
85 1 16 GLU H 1 16 GLU HB2 . . 4.130 2.504 2.308 2.722 . 0 0 "[ . 1 . 2]" 1
86 1 16 GLU H 1 16 GLU HB3 . . 4.150 3.623 3.576 3.771 . 0 0 "[ . 1 . 2]" 1
87 1 16 GLU H 1 16 GLU HG2 . . 4.310 3.503 2.006 4.102 . 0 0 "[ . 1 . 2]" 1
88 1 16 GLU H 1 16 GLU QG . . 3.480 2.294 1.996 2.860 . 0 0 "[ . 1 . 2]" 1
89 1 16 GLU H 1 16 GLU HG3 . . 4.310 2.475 2.104 3.605 . 0 0 "[ . 1 . 2]" 1
90 1 16 GLU HA 1 16 GLU HB2 . . 2.900 3.036 2.998 3.054 0.154 12 0 "[ . 1 . 2]" 1
91 1 19 GLU H 1 19 GLU QB . . 3.140 2.392 2.116 2.677 . 0 0 "[ . 1 . 2]" 1
92 1 19 GLU H 1 19 GLU HG2 . . 4.660 2.985 2.097 3.983 . 0 0 "[ . 1 . 2]" 1
93 1 19 GLU H 1 19 GLU QG . . 4.090 2.589 2.084 3.080 . 0 0 "[ . 1 . 2]" 1
94 1 19 GLU H 1 19 GLU HG3 . . 4.660 3.495 2.566 4.176 . 0 0 "[ . 1 . 2]" 1
95 1 19 GLU H 1 20 LEU H . . 2.710 2.505 2.043 2.758 0.048 9 0 "[ . 1 . 2]" 1
96 1 19 GLU H 1 20 LEU QB . . 4.420 4.232 3.560 4.708 0.288 3 0 "[ . 1 . 2]" 1
97 1 19 GLU QB 1 20 LEU H . . 5.500 3.274 2.492 3.754 . 0 0 "[ . 1 . 2]" 1
98 1 20 LEU H 1 20 LEU HB2 . . 4.080 2.423 2.019 3.564 . 0 0 "[ . 1 . 2]" 1
99 1 20 LEU H 1 20 LEU QB . . 3.520 2.171 2.001 2.409 . 0 0 "[ . 1 . 2]" 1
100 1 20 LEU H 1 20 LEU HB3 . . 4.080 2.767 2.191 3.626 . 0 0 "[ . 1 . 2]" 1
101 1 20 LEU H 1 20 LEU MD1 . . 4.360 3.997 3.583 4.243 . 0 0 "[ . 1 . 2]" 1
102 1 20 LEU H 1 20 LEU MD2 . . 4.360 3.774 2.261 4.410 0.050 19 0 "[ . 1 . 2]" 1
103 1 20 LEU HB2 1 21 ARG H . . 5.500 3.863 2.386 4.416 . 0 0 "[ . 1 . 2]" 1
104 1 20 LEU HB3 1 21 ARG H . . 5.500 3.257 2.629 4.166 . 0 0 "[ . 1 . 2]" 1
105 1 21 ARG H 1 21 ARG QD . . 3.670 4.112 2.918 4.533 0.863 7 13 "[- **.*+*** * ** **2]" 1
106 1 21 ARG H 1 21 ARG HG2 . . 5.500 3.769 1.954 4.826 . 0 0 "[ . 1 . 2]" 1
107 1 21 ARG H 1 21 ARG HG3 . . 5.500 3.809 2.011 4.721 . 0 0 "[ . 1 . 2]" 1
108 1 21 ARG QB 1 22 LYS H . . 4.320 3.419 2.607 3.964 . 0 0 "[ . 1 . 2]" 1
109 1 21 ARG HE 1 21 ARG QG . . 3.250 2.499 2.113 3.336 0.086 19 0 "[ . 1 . 2]" 1
110 1 22 LYS H 1 22 LYS QB . . 3.570 2.639 2.060 3.176 . 0 0 "[ . 1 . 2]" 1
111 1 22 LYS H 1 22 LYS HG2 . . 5.500 3.207 2.172 4.912 . 0 0 "[ . 1 . 2]" 1
112 1 22 LYS H 1 22 LYS HG3 . . 5.500 3.075 1.996 4.505 . 0 0 "[ . 1 . 2]" 1
113 1 22 LYS QB 1 23 GLU H . . 4.430 3.169 1.972 4.064 . 0 0 "[ . 1 . 2]" 1
114 1 23 GLU H 1 23 GLU QB . . 3.550 2.415 2.157 2.861 . 0 0 "[ . 1 . 2]" 1
115 1 23 GLU H 1 23 GLU HG2 . . 4.830 3.338 1.852 4.908 0.078 12 0 "[ . 1 . 2]" 1
116 1 23 GLU H 1 23 GLU QG . . 4.190 2.680 1.842 4.267 0.077 12 0 "[ . 1 . 2]" 1
117 1 23 GLU H 1 23 GLU HG3 . . 4.830 3.209 2.178 4.690 . 0 0 "[ . 1 . 2]" 1
118 1 23 GLU H 1 25 SER H . . 4.860 4.731 3.933 5.216 0.356 6 0 "[ . 1 . 2]" 1
119 1 23 GLU QB 1 25 SER H . . 3.320 2.237 1.860 3.641 0.321 12 0 "[ . 1 . 2]" 1
120 1 24 PRO QB 1 25 SER H . . 3.950 3.797 3.667 3.852 . 0 0 "[ . 1 . 2]" 1
121 1 24 PRO QD 1 25 SER H . . 4.960 2.719 2.529 3.036 . 0 0 "[ . 1 . 2]" 1
122 1 25 SER H 1 25 SER QB . . 3.410 2.597 2.245 3.162 . 0 0 "[ . 1 . 2]" 1
123 1 25 SER QB 1 26 LEU QB . . 5.210 4.657 3.395 5.512 0.302 8 0 "[ . 1 . 2]" 1
stop_
save_
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