NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
642071 |
6fgp   |
34232 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6fgp
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 202
_Distance_constraint_stats_list.Viol_count 786
_Distance_constraint_stats_list.Viol_total 10265.767
_Distance_constraint_stats_list.Viol_max 6.189
_Distance_constraint_stats_list.Viol_rms 1.1027
_Distance_constraint_stats_list.Viol_average_all_restraints 0.5082
_Distance_constraint_stats_list.Viol_average_violations_only 1.3061
_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 MET 16.176 2.750 7 7 "[******+ 1]"
1 2 ASP 1.286 0.387 9 0 "[ . 1]"
1 3 TYR 35.155 2.750 7 10 [*-****+***]
1 4 GLN 2.483 0.493 4 0 "[ . 1]"
1 5 VAL 47.014 2.439 3 10 [*-+*******]
1 6 SER 30.031 2.014 2 10 [*+****-***]
1 7 SER 5.030 0.739 9 2 "[ . -+1]"
1 8 PRO 12.173 1.144 4 10 [***+**-***]
1 9 ILE 15.151 1.144 4 10 [*-*+******]
1 10 TYS 0.000 0.000 . 0 "[ . 1]"
1 11 ASP 48.566 2.826 10 10 [**-******+]
1 12 ILE 8.758 1.415 10 9 "[**-*** **+]"
1 13 ASN 94.057 2.826 10 10 [*******-*+]
1 14 TYS 51.064 2.318 10 10 [******-**+]
1 15 TYR 15.136 1.037 5 10 [****+*-***]
1 16 THR 38.046 2.735 10 10 [*-*******+]
1 17 SER 42.797 2.735 10 10 [*-*******+]
1 18 GLU 0.271 0.192 7 0 "[ . 1]"
1 19 PRO 167.795 6.189 9 10 [****-***+*]
1 20 ALA 70.083 3.597 5 10 [**-*+*****]
1 21 GLN 102.840 5.107 9 10 [********+*]
1 22 LYS 100.505 3.690 9 10 [***-****+*]
1 23 ILE 47.739 3.597 5 10 [****+***-*]
1 24 ASN 118.939 5.107 9 10 [********+*]
1 25 VAL 10.457 1.139 6 10 [*****+*-**]
1 26 LYS 14.725 1.139 6 10 [*****+*-**]
1 27 GLN 2.117 0.420 7 0 "[ . 1]"
2 2 SER 0.010 0.007 9 0 "[ . 1]"
2 3 PRO 5.011 0.565 2 5 "[-+**. * 1]"
2 4 TYR 5.112 0.565 2 5 "[-+**. * 1]"
2 5 SER 3.156 0.436 7 0 "[ . 1]"
2 6 SER 3.055 0.436 7 0 "[ . 1]"
2 7 ASP 6.208 0.643 3 10 [**+*-*****]
2 8 THR 77.941 4.947 10 10 [****-****+]
2 9 THR 23.623 1.406 10 10 [********-+]
2 10 SER 26.142 1.972 10 10 [********-+]
2 11 CYS 100.532 4.947 10 10 [********-+]
2 12 CYS 114.514 5.589 10 10 [*********+]
2 13 PHE 222.004 6.189 9 10 [**-*****+*]
2 14 ALA 42.801 3.376 10 10 [*****-***+]
2 15 TYR 141.924 5.589 10 10 [*****-***+]
2 16 ILE 0.000 0.000 . 0 "[ . 1]"
2 17 ALA 53.929 5.871 1 10 [+*-*******]
2 19 PRO 0.568 0.090 4 0 "[ . 1]"
2 20 LEU 58.031 5.871 1 10 [+*-*******]
2 21 PRO 0.568 0.068 2 0 "[ . 1]"
2 22 ARG 6.632 0.443 6 0 "[ . 1]"
2 23 ALA 6.105 0.443 6 0 "[ . 1]"
2 24 HIS 1.939 0.233 9 0 "[ . 1]"
2 25 ILE 5.747 0.578 6 10 [-****+****]
2 26 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 MET HA 1 2 ASP HA 4.800 2.200 4.800 4.382 4.338 4.546 . 0 0 "[ . 1]" 1
2 1 1 MET HA 1 3 TYR H 4.140 2.200 4.140 5.462 3.820 6.890 2.750 7 7 "[*-****+ 1]" 1
3 1 1 MET QB 1 3 TYR H 5.130 2.200 5.130 4.311 2.095 6.217 1.087 3 2 "[ + . - 1]" 1
4 1 2 ASP QB 1 3 TYR H 3.760 2.200 3.760 3.433 2.526 3.926 0.166 2 0 "[ . 1]" 1
5 1 2 ASP QB 1 3 TYR HA 5.060 2.200 5.060 4.708 4.167 5.447 0.387 9 0 "[ . 1]" 1
6 1 3 TYR H 1 3 TYR HB2 4.130 2.200 4.130 3.093 2.474 3.916 . 0 0 "[ . 1]" 1
7 1 3 TYR H 1 3 TYR QB 3.410 2.200 3.410 2.878 2.434 3.333 . 0 0 "[ . 1]" 1
8 1 3 TYR H 1 3 TYR HB3 4.130 2.200 4.130 3.736 3.390 4.064 . 0 0 "[ . 1]" 1
9 1 3 TYR H 1 3 TYR HD1 4.810 2.200 4.810 4.017 2.632 4.477 . 0 0 "[ . 1]" 1
10 1 3 TYR H 1 3 TYR HD2 5.330 2.200 5.330 3.666 2.730 4.652 . 0 0 "[ . 1]" 1
11 1 3 TYR H 1 3 TYR HE1 6.500 2.200 6.500 5.450 4.265 6.028 . 0 0 "[ . 1]" 1
12 1 3 TYR H 1 3 TYR HE2 6.500 2.200 6.500 5.207 4.487 5.742 . 0 0 "[ . 1]" 1
13 1 3 TYR H 1 4 GLN HA 5.300 2.200 5.300 5.054 4.612 5.325 0.025 4 0 "[ . 1]" 1
14 1 3 TYR HA 1 3 TYR HD1 4.880 2.200 4.880 2.785 2.206 4.037 . 0 0 "[ . 1]" 1
15 1 3 TYR HA 1 3 TYR HD2 5.260 2.200 5.260 4.383 4.140 4.508 . 0 0 "[ . 1]" 1
16 1 3 TYR HA 1 4 GLN H 3.040 2.200 3.040 2.224 2.135 2.320 0.065 6 0 "[ . 1]" 1
17 1 3 TYR HA 1 4 GLN HA 4.620 2.200 4.620 4.416 4.383 4.455 . 0 0 "[ . 1]" 1
18 1 3 TYR HA 1 5 VAL H 4.000 2.200 4.000 5.026 3.564 6.439 2.439 3 5 "[ + . ***-]" 1
19 1 3 TYR QB 1 4 GLN H 3.820 2.200 3.820 3.177 2.559 3.779 . 0 0 "[ . 1]" 1
20 1 3 TYR QB 1 5 VAL HA 4.860 2.200 4.860 5.514 5.271 5.783 0.923 9 7 "[*-* . **+*]" 1
21 1 3 TYR HB2 1 4 GLN H 4.520 2.200 4.520 3.942 2.659 4.524 0.004 10 0 "[ . 1]" 1
22 1 3 TYR HB3 1 4 GLN H 4.520 2.200 4.520 3.532 2.605 4.063 . 0 0 "[ . 1]" 1
23 1 4 GLN H 1 4 GLN HB2 3.850 2.200 3.850 3.405 2.341 3.834 . 0 0 "[ . 1]" 1
24 1 4 GLN H 1 4 GLN QB 3.190 2.200 3.190 2.846 2.312 3.142 . 0 0 "[ . 1]" 1
25 1 4 GLN H 1 4 GLN HB3 3.850 2.200 3.850 3.286 2.925 3.659 . 0 0 "[ . 1]" 1
26 1 4 GLN QB 1 5 VAL H 3.550 2.200 3.550 3.459 2.526 4.043 0.493 4 0 "[ . 1]" 1
27 1 5 VAL H 1 5 VAL HB 3.450 2.200 3.450 2.884 2.650 3.246 . 0 0 "[ . 1]" 1
28 1 5 VAL HB 1 6 SER H 2.990 2.200 2.990 4.195 4.007 4.357 1.367 8 10 [******-+**] 1
29 1 5 VAL HB 1 6 SER QB 4.370 2.200 4.370 5.685 4.373 6.384 2.014 2 7 "[*+****- 1]" 1
30 1 5 VAL HB 1 7 SER H 4.620 2.200 4.620 4.516 2.983 5.359 0.739 9 2 "[ . -+1]" 1
31 1 6 SER H 1 6 SER HB2 3.750 2.200 3.750 3.038 2.523 3.672 . 0 0 "[ . 1]" 1
32 1 6 SER H 1 6 SER QB 3.030 2.200 3.030 2.874 2.479 3.367 0.337 10 0 "[ . 1]" 1
33 1 6 SER H 1 6 SER HB3 3.750 2.200 3.750 3.763 3.273 3.941 0.191 10 0 "[ . 1]" 1
34 1 6 SER H 1 7 SER H 3.230 2.200 3.230 2.636 2.195 2.815 0.005 2 0 "[ . 1]" 1
35 1 6 SER QB 1 7 SER H 3.490 2.200 3.490 3.801 3.644 3.900 0.410 8 0 "[ . 1]" 1
36 1 8 PRO HA 1 8 PRO QG 3.780 2.200 3.780 3.377 3.140 3.526 . 0 0 "[ . 1]" 1
37 1 8 PRO QG 1 9 ILE H 3.780 2.200 3.780 4.706 4.411 4.924 1.144 4 10 [***+***-**] 1
38 1 8 PRO QG 1 9 ILE HA 5.020 2.200 5.020 5.223 4.789 5.791 0.771 2 4 "[ + ** - 1]" 1
39 1 9 ILE H 1 9 ILE HB 3.120 2.200 3.120 3.295 2.754 3.774 0.654 5 5 "[*- *+* 1]" 1
40 1 10 TYS HB2 1 11 ASP H 3.980 2.200 3.980 3.224 2.733 3.721 . 0 0 "[ . 1]" 1
41 1 11 ASP H 1 11 ASP QB 3.980 2.200 3.980 2.206 2.121 2.462 0.079 5 0 "[ . 1]" 1
42 1 11 ASP HA 1 12 ILE H 3.480 2.200 3.480 3.460 3.385 3.516 0.036 3 0 "[ . 1]" 1
43 1 11 ASP HA 1 13 ASN H 3.980 2.200 3.980 6.618 6.270 6.806 2.826 10 10 [******-**+] 1
44 1 11 ASP QB 1 12 ILE H 4.280 2.200 4.280 3.011 2.665 3.226 . 0 0 "[ . 1]" 1
45 1 11 ASP QB 1 13 ASN H . 2.200 3.830 6.003 5.729 6.223 2.393 2 10 [*+-*******] 1
46 1 12 ILE H 1 13 ASN H 3.680 2.200 3.680 3.619 3.274 3.758 0.078 10 0 "[ . 1]" 1
47 1 12 ILE H 1 13 ASN QB 4.140 2.200 4.140 4.988 4.560 5.555 1.415 10 9 "[**-*** **+]" 1
48 1 13 ASN H 1 13 ASN QB 3.280 2.200 3.280 2.600 2.337 2.829 . 0 0 "[ . 1]" 1
49 1 13 ASN H 1 14 TYS HA 4.800 2.200 4.800 5.810 5.692 5.871 1.071 10 10 [*****-***+] 1
50 1 13 ASN QB 1 14 TYS HB2 4.670 2.200 4.670 5.219 5.096 5.534 0.864 9 4 "[ .* -+*]" 1
51 1 13 ASN QB 1 14 TYS HD1 4.030 2.200 4.030 6.198 6.069 6.348 2.318 10 10 [**-******+] 1
52 1 14 TYS HA 1 14 TYS HD1 4.020 2.200 4.020 3.198 2.866 3.990 . 0 0 "[ . 1]" 1
53 1 14 TYS HA 1 14 TYS HD2 4.080 2.200 4.080 3.315 2.493 3.578 . 0 0 "[ . 1]" 1
54 1 14 TYS HA 1 15 TYR H 3.070 2.200 3.070 3.594 3.581 3.606 0.536 5 10 [****+*-***] 1
55 1 14 TYS HB2 1 14 TYS HE1 4.810 2.200 4.810 4.537 4.457 4.642 . 0 0 "[ . 1]" 1
56 1 14 TYS HB2 1 15 TYR H 4.050 2.200 4.050 2.739 2.552 2.981 . 0 0 "[ . 1]" 1
57 1 14 TYS HD2 1 15 TYR H 4.300 2.200 4.300 5.155 4.955 5.337 1.037 5 10 [****+*-***] 1
58 1 15 TYR H 1 15 TYR HD1 4.250 2.200 4.250 3.127 3.043 3.276 . 0 0 "[ . 1]" 1
59 1 15 TYR HA 1 15 TYR HD1 3.390 2.200 3.390 2.200 2.135 2.313 0.065 5 0 "[ . 1]" 1
60 1 15 TYR HA 1 16 THR H 3.180 2.200 3.180 3.010 2.927 3.118 . 0 0 "[ . 1]" 1
61 1 15 TYR HD1 1 17 SER H 5.360 2.200 5.360 5.455 5.242 5.682 0.322 9 0 "[ . 1]" 1
62 1 16 THR H 1 16 THR HB 3.360 2.200 3.360 3.419 2.885 3.768 0.408 4 0 "[ . 1]" 1
63 1 16 THR H 1 17 SER H 3.820 2.200 3.820 2.326 2.165 2.772 0.035 8 0 "[ . 1]" 1
64 1 16 THR HB 1 17 SER H 3.140 2.200 3.140 4.416 4.315 4.578 1.438 9 10 [*-******+*] 1
65 1 16 THR HB 1 17 SER QB 3.640 2.200 3.640 5.965 5.547 6.375 2.735 10 10 [-********+] 1
66 1 17 SER H 1 17 SER HG 3.400 2.200 3.400 3.640 2.339 4.488 1.088 1 5 "[+- *** 1]" 1
67 1 17 SER HA 1 17 SER HG 3.510 2.200 3.510 2.830 1.911 3.347 0.289 3 0 "[ . 1]" 1
68 1 18 GLU HA 1 19 PRO QD 5.170 2.200 5.170 2.993 2.008 3.611 0.192 7 0 "[ . 1]" 1
69 1 19 PRO HA 1 19 PRO QD 3.640 2.200 3.640 3.362 3.212 3.474 . 0 0 "[ . 1]" 1
70 1 19 PRO QB 1 19 PRO QD . 2.200 3.170 2.764 2.733 2.810 . 0 0 "[ . 1]" 1
71 1 19 PRO HB2 1 19 PRO QD 4.200 2.200 4.200 3.408 2.880 3.541 . 0 0 "[ . 1]" 1
72 1 19 PRO HB3 1 19 PRO QD 4.200 2.200 4.200 3.010 2.848 3.515 . 0 0 "[ . 1]" 1
73 1 19 PRO QD 2 13 PHE QD 4.500 2.200 4.500 8.363 7.358 9.575 5.075 10 10 [****-****+] 1
74 1 19 PRO QD 2 13 PHE QE 4.500 2.200 4.500 7.489 6.157 8.872 4.372 10 10 [****-****+] 1
75 1 19 PRO QG 2 13 PHE QD 4.500 2.200 4.500 9.905 9.101 10.689 6.189 9 10 [****-***+*] 1
76 1 19 PRO QG 2 13 PHE QE 4.500 2.200 4.500 8.995 8.015 10.022 5.522 8 10 [****-**+**] 1
77 1 20 ALA MB 1 21 GLN H 3.810 2.200 3.810 3.468 3.316 3.647 . 0 0 "[ . 1]" 1
78 1 20 ALA MB 1 22 LYS H 3.920 2.200 3.920 5.353 4.683 5.799 1.879 1 10 [+*-*******] 1
79 1 20 ALA MB 1 22 LYS QB 3.770 2.200 3.770 6.225 5.942 6.548 2.778 4 10 [***+***-**] 1
80 1 20 ALA MB 1 23 ILE H 4.280 2.200 4.280 7.400 6.946 7.877 3.597 5 10 [****+**-**] 1
81 1 21 GLN H 1 21 GLN HB2 3.800 2.200 3.800 2.692 2.395 3.009 . 0 0 "[ . 1]" 1
82 1 21 GLN H 1 21 GLN HB3 3.800 2.200 3.800 2.782 2.435 3.739 . 0 0 "[ . 1]" 1
83 1 21 GLN H 1 21 GLN HG2 4.030 2.200 4.030 4.407 3.992 4.669 0.639 2 2 "[ + .- 1]" 1
84 1 21 GLN H 1 21 GLN QG 3.420 2.200 3.420 3.794 2.959 4.050 0.630 4 8 "[** +** *-*]" 1
85 1 21 GLN H 1 21 GLN HG3 4.030 2.200 4.030 4.201 3.037 4.626 0.596 4 3 "[* +- 1]" 1
86 1 21 GLN H 1 22 LYS H 3.290 2.200 3.290 3.990 1.923 4.604 1.314 9 8 "[** -** *+*]" 1
87 1 21 GLN HA 1 24 ASN H 4.570 2.200 4.570 8.240 7.267 9.677 5.107 9 10 [******-*+*] 1
88 1 21 GLN QB 1 21 GLN QG 2.290 2.200 2.290 2.066 2.007 2.087 0.193 6 0 "[ . 1]" 1
89 1 21 GLN QB 1 22 LYS H 3.920 2.200 3.920 3.583 3.160 3.758 . 0 0 "[ . 1]" 1
90 1 21 GLN QG 1 22 LYS H 4.200 2.200 4.200 2.960 2.249 4.370 0.170 7 0 "[ . 1]" 1
91 1 21 GLN QG 1 22 LYS QB 4.510 2.200 4.510 4.347 3.811 5.842 1.332 3 2 "[ + . - 1]" 1
92 1 21 GLN O 1 24 ASN H 1.800 . 2.400 6.367 5.383 7.498 5.098 10 10 [******-**+] 1
93 1 22 LYS H 1 22 LYS QB 2.700 2.200 2.700 2.356 2.164 2.595 0.036 4 0 "[ . 1]" 1
94 1 22 LYS H 1 23 ILE H 3.440 2.200 3.440 4.226 3.806 4.566 1.126 10 9 "[**-*** **+]" 1
95 1 22 LYS H 1 24 ASN H 4.290 2.200 4.290 6.462 5.204 7.980 3.690 9 10 [******-*+*] 1
96 1 22 LYS HA 1 24 ASN H 4.020 2.200 4.020 5.028 3.205 6.338 2.318 10 8 "[-* *** **+]" 1
97 1 22 LYS QB 1 23 ILE H 3.390 2.200 3.390 3.483 2.331 4.002 0.612 6 5 "[** -*+ 1]" 1
98 1 22 LYS QB 1 24 ASN H 4.490 2.200 4.490 4.579 3.079 6.007 1.517 8 3 "[ . +*-]" 1
99 1 23 ILE H 1 24 ASN HA 5.060 2.200 5.060 5.481 4.489 5.880 0.820 6 8 "[** **+ *-*]" 1
100 1 24 ASN H 1 25 VAL H 4.790 2.200 4.790 2.861 2.591 3.361 . 0 0 "[ . 1]" 1
101 1 24 ASN HA 1 25 VAL H 3.040 2.200 3.040 2.652 2.194 2.923 0.006 7 0 "[ . 1]" 1
102 1 25 VAL H 1 26 LYS H 3.300 2.200 3.300 3.919 2.190 4.439 1.139 6 8 "[** **+ -**]" 1
103 1 25 VAL HA 1 26 LYS QG 4.950 2.200 4.950 4.219 3.595 6.059 1.109 3 2 "[ + . - 1]" 1
104 1 26 LYS H 1 26 LYS QB 3.880 2.200 3.880 2.566 2.333 2.973 . 0 0 "[ . 1]" 1
105 1 26 LYS H 1 26 LYS QG 3.310 2.200 3.310 2.974 2.357 4.405 1.095 7 2 "[ - . + 1]" 1
106 1 26 LYS H 1 27 GLN H 4.430 2.200 4.430 3.659 2.570 4.525 0.095 5 0 "[ . 1]" 1
107 1 26 LYS HA 1 27 GLN H 3.040 2.200 3.040 2.462 2.110 3.451 0.411 10 0 "[ . 1]" 1
108 1 26 LYS QB 1 27 GLN H . 2.200 3.600 3.493 2.912 4.020 0.420 7 0 "[ . 1]" 1
109 1 27 GLN H 1 27 GLN HB2 4.140 2.200 4.140 2.978 2.501 3.512 . 0 0 "[ . 1]" 1
110 1 27 GLN H 1 27 GLN HB3 4.180 2.200 4.180 3.369 2.471 4.085 . 0 0 "[ . 1]" 1
111 2 2 SER H 2 2 SER HB2 4.120 2.200 4.120 3.129 2.357 3.855 . 0 0 "[ . 1]" 1
112 2 2 SER H 2 2 SER QB 3.590 2.200 3.590 2.875 2.288 3.540 . 0 0 "[ . 1]" 1
113 2 2 SER H 2 2 SER HB3 4.120 2.200 4.120 3.549 2.432 4.127 0.007 9 0 "[ . 1]" 1
114 2 3 PRO HA 2 3 PRO QG 3.690 2.200 3.690 3.511 3.493 3.520 . 0 0 "[ . 1]" 1
115 2 3 PRO HA 2 4 TYR H 2.980 2.200 2.980 3.481 3.436 3.545 0.565 2 5 "[-+**. * 1]" 1
116 2 4 TYR HA 2 5 SER H 3.090 2.200 3.090 2.253 2.159 2.436 0.041 9 0 "[ . 1]" 1
117 2 5 SER H 2 5 SER HB2 3.800 2.200 3.800 2.748 2.506 3.149 . 0 0 "[ . 1]" 1
118 2 5 SER H 2 5 SER QB 3.330 2.200 3.330 2.631 2.270 2.887 . 0 0 "[ . 1]" 1
119 2 5 SER H 2 5 SER HB3 3.800 2.200 3.800 3.459 2.596 3.626 . 0 0 "[ . 1]" 1
120 2 5 SER H 2 6 SER H 3.320 2.200 3.320 2.499 2.344 2.600 . 0 0 "[ . 1]" 1
121 2 5 SER HA 2 6 SER H 3.050 2.200 3.050 3.355 3.221 3.486 0.436 7 0 "[ . 1]" 1
122 2 6 SER H 2 6 SER HB2 4.110 2.200 4.110 2.787 2.509 3.291 . 0 0 "[ . 1]" 1
123 2 6 SER H 2 6 SER QB 3.480 2.200 3.480 2.688 2.460 3.102 . 0 0 "[ . 1]" 1
124 2 6 SER H 2 6 SER HB3 4.110 2.200 4.110 3.579 3.467 3.863 . 0 0 "[ . 1]" 1
125 2 7 ASP HA 2 8 THR H 2.880 2.200 2.880 3.501 3.424 3.523 0.643 3 10 [**+*-*****] 1
126 2 7 ASP QB 2 8 THR H 4.020 2.200 4.020 2.688 2.450 3.068 . 0 0 "[ . 1]" 1
127 2 7 ASP HB2 2 8 THR H 4.630 2.200 4.630 3.829 2.626 4.226 . 0 0 "[ . 1]" 1
128 2 7 ASP HB3 2 8 THR H 4.630 2.200 4.630 2.808 2.481 3.278 . 0 0 "[ . 1]" 1
129 2 8 THR H 2 8 THR HB 4.000 2.200 4.000 3.638 3.576 3.744 . 0 0 "[ . 1]" 1
130 2 8 THR H 2 8 THR MG 4.810 2.200 4.810 2.856 2.648 3.192 . 0 0 "[ . 1]" 1
131 2 8 THR H 2 9 THR H 3.290 2.200 3.290 4.225 3.901 4.595 1.305 9 10 [****-***+*] 1
132 2 8 THR H 2 10 SER H 4.370 2.200 4.370 6.024 5.756 6.342 1.972 10 10 [*******-*+] 1
133 2 8 THR H 2 11 CYS H 5.450 2.200 5.450 9.731 8.730 10.397 4.947 10 10 [**-******+] 1
134 2 8 THR HA 2 8 THR MG 4.060 2.200 4.060 2.259 2.239 2.300 . 0 0 "[ . 1]" 1
135 2 8 THR HA 2 9 THR H 3.120 2.200 3.120 2.256 2.167 2.433 0.033 3 0 "[ . 1]" 1
136 2 8 THR HA 2 10 SER H 5.010 2.200 5.010 4.288 3.617 5.779 0.769 10 2 "[ . -+]" 1
137 2 8 THR HB 2 9 THR H 4.550 2.200 4.550 3.466 2.336 4.032 . 0 0 "[ . 1]" 1
138 2 8 THR HG1 2 9 THR H 4.720 2.200 4.720 4.634 3.867 5.526 0.806 7 2 "[ - . + 1]" 1
139 2 9 THR H 2 10 SER H 3.970 2.200 3.970 2.678 2.025 3.897 0.175 5 0 "[ . 1]" 1
140 2 9 THR HB 2 10 SER H 3.850 2.200 3.850 3.149 2.527 4.375 0.525 8 2 "[ . +-1]" 1
141 2 9 THR HB 2 11 CYS H 5.210 2.200 5.210 6.263 6.034 6.616 1.406 10 10 [********-+] 1
142 2 10 SER H 2 10 SER HB2 3.910 2.200 3.910 2.674 2.492 3.482 . 0 0 "[ . 1]" 1
143 2 10 SER H 2 10 SER QB 3.360 2.200 3.360 2.567 2.448 2.918 . 0 0 "[ . 1]" 1
144 2 10 SER H 2 10 SER HB3 3.910 2.200 3.910 3.548 3.132 3.641 . 0 0 "[ . 1]" 1
145 2 10 SER H 2 11 CYS H 3.980 2.200 3.980 4.579 4.503 4.623 0.643 2 10 [*+******-*] 1
146 2 10 SER H 2 11 CYS HA 5.570 2.200 5.570 5.327 5.139 5.427 . 0 0 "[ . 1]" 1
147 2 10 SER QB 2 11 CYS H 3.940 2.200 3.940 2.849 2.504 3.107 . 0 0 "[ . 1]" 1
148 2 10 SER HB2 2 11 CYS H 4.510 2.200 4.510 3.743 2.570 4.120 . 0 0 "[ . 1]" 1
149 2 10 SER HB3 2 11 CYS H 4.510 2.200 4.510 3.029 2.708 3.460 . 0 0 "[ . 1]" 1
150 2 11 CYS H 2 12 CYS H 3.640 2.200 3.640 4.545 4.499 4.576 0.936 6 10 [*****+***-] 1
151 2 11 CYS O 2 14 ALA H 1.500 . 2.100 5.315 5.145 5.476 3.376 10 10 [******-**+] 1
152 2 12 CYS H 2 12 CYS QB 3.040 2.200 3.040 2.472 2.407 2.549 . 0 0 "[ . 1]" 1
153 2 12 CYS H 2 13 PHE H 3.560 2.200 3.560 4.508 4.464 4.539 0.979 8 10 [****-**+**] 1
154 2 12 CYS H 2 15 TYR H 5.350 2.200 5.350 9.565 9.501 9.673 4.323 3 10 [**+*-*****] 1
155 2 12 CYS QB 2 13 PHE H 4.270 2.200 4.270 3.204 3.081 3.290 . 0 0 "[ . 1]" 1
156 2 12 CYS HB2 2 13 PHE H 4.920 2.200 4.920 4.183 4.088 4.275 . 0 0 "[ . 1]" 1
157 2 12 CYS HB3 2 13 PHE H 4.920 2.200 4.920 3.327 3.187 3.435 . 0 0 "[ . 1]" 1
158 2 12 CYS O 2 15 TYR H 1.500 . 2.100 7.484 7.283 7.689 5.589 10 10 [****-****+] 1
159 2 13 PHE H 2 13 PHE HB2 3.690 2.200 3.690 3.644 3.584 3.692 0.002 6 0 "[ . 1]" 1
160 2 13 PHE H 2 13 PHE QB 3.060 2.200 3.060 3.029 2.928 3.097 0.037 7 0 "[ . 1]" 1
161 2 13 PHE H 2 13 PHE HB3 3.690 2.200 3.690 3.242 3.082 3.388 . 0 0 "[ . 1]" 1
162 2 13 PHE H 2 13 PHE QD 4.400 2.200 4.400 2.834 2.449 2.981 . 0 0 "[ . 1]" 1
163 2 13 PHE H 2 13 PHE QE 6.220 2.200 6.220 3.949 3.837 4.018 . 0 0 "[ . 1]" 1
164 2 13 PHE H 2 15 TYR H 4.520 2.200 4.520 6.453 6.375 6.537 2.017 5 10 [****+****-] 1
165 2 13 PHE HA 2 13 PHE QD 3.500 2.200 3.500 3.711 3.694 3.728 0.228 6 0 "[ . 1]" 1
166 2 13 PHE HA 2 13 PHE QE 4.860 2.200 4.860 5.615 5.589 5.638 0.778 5 10 [**-*+*****] 1
167 2 13 PHE QB 2 13 PHE QE 4.540 2.200 4.540 3.925 3.920 3.931 . 0 0 "[ . 1]" 1
168 2 13 PHE QB 2 15 TYR H 5.110 2.200 5.110 6.706 6.668 6.794 1.684 10 10 [-********+] 1
169 2 13 PHE HB2 2 13 PHE QD 3.670 2.200 3.670 2.450 2.353 2.569 . 0 0 "[ . 1]" 1
170 2 13 PHE HB3 2 13 PHE QD 3.670 2.200 3.670 2.339 2.276 2.419 . 0 0 "[ . 1]" 1
171 2 14 ALA H 2 14 ALA MB 3.470 2.200 3.470 2.618 2.552 2.711 . 0 0 "[ . 1]" 1
172 2 14 ALA H 2 15 TYR H 3.330 2.200 3.330 4.393 4.374 4.415 1.085 5 10 [****+-****] 1
173 2 14 ALA HA 2 15 TYR H 3.060 2.200 3.060 2.457 2.370 2.490 . 0 0 "[ . 1]" 1
174 2 14 ALA MB 2 15 TYR H 4.450 2.200 4.450 2.245 2.184 2.408 0.016 7 0 "[ . 1]" 1
175 2 15 TYR H 2 16 ILE H 4.700 2.200 4.700 4.506 4.488 4.529 . 0 0 "[ . 1]" 1
176 2 15 TYR HA 2 16 ILE H 3.200 2.200 3.200 2.366 2.346 2.388 . 0 0 "[ . 1]" 1
177 2 17 ALA O 2 20 LEU H 1.500 . 2.100 7.493 7.048 7.971 5.871 1 10 [+*-*******] 1
178 2 19 PRO HA 2 20 LEU H 3.120 2.200 3.120 2.143 2.110 2.165 0.090 4 0 "[ . 1]" 1
179 2 19 PRO QB 2 20 LEU H 3.880 2.200 3.880 3.458 3.154 3.645 . 0 0 "[ . 1]" 1
180 2 20 LEU H 2 20 LEU HB2 4.030 2.200 4.030 2.056 1.999 2.106 0.201 2 0 "[ . 1]" 1
181 2 20 LEU H 2 20 LEU QB 3.370 2.200 3.370 2.035 1.974 2.081 0.226 2 0 "[ . 1]" 1
182 2 20 LEU H 2 20 LEU HB3 4.030 2.200 4.030 3.264 3.047 3.346 . 0 0 "[ . 1]" 1
183 2 20 LEU H 2 20 LEU HG 4.590 2.200 4.590 4.007 3.877 4.178 . 0 0 "[ . 1]" 1
184 2 20 LEU HA 2 20 LEU HG 3.640 2.200 3.640 2.156 2.117 2.184 0.083 3 0 "[ . 1]" 1
185 2 21 PRO HA 2 21 PRO QG 3.600 2.200 3.600 3.506 3.496 3.516 . 0 0 "[ . 1]" 1
186 2 21 PRO HA 2 22 ARG H 2.950 2.200 2.950 2.143 2.132 2.153 0.068 2 0 "[ . 1]" 1
187 2 22 ARG H 2 22 ARG QD 4.120 2.200 4.120 3.783 3.611 3.898 . 0 0 "[ . 1]" 1
188 2 22 ARG H 2 22 ARG QG 4.110 2.200 4.110 2.136 2.088 2.178 0.112 8 0 "[ . 1]" 1
189 2 22 ARG H 2 23 ALA H 3.940 2.200 3.940 2.619 2.536 2.670 . 0 0 "[ . 1]" 1
190 2 22 ARG HA 2 22 ARG QD 4.340 2.200 4.340 3.735 3.683 3.797 . 0 0 "[ . 1]" 1
191 2 22 ARG HA 2 22 ARG QG 3.600 2.200 3.600 3.472 3.423 3.499 . 0 0 "[ . 1]" 1
192 2 22 ARG HA 2 23 ALA H 3.010 2.200 3.010 3.427 3.398 3.453 0.443 6 0 "[ . 1]" 1
193 2 22 ARG QD 2 22 ARG QG 2.200 2.200 2.200 2.074 2.026 2.091 0.174 9 0 "[ . 1]" 1
194 2 22 ARG QG 2 23 ALA H 4.460 2.200 4.460 2.644 2.483 2.938 . 0 0 "[ . 1]" 1
195 2 23 ALA H 2 23 ALA MB 3.640 2.200 3.640 2.244 2.228 2.260 . 0 0 "[ . 1]" 1
196 2 23 ALA H 2 24 HIS H 4.350 2.200 4.350 2.563 2.541 2.590 . 0 0 "[ . 1]" 1
197 2 23 ALA HA 2 24 HIS H 3.250 2.200 3.250 3.444 3.415 3.483 0.233 9 0 "[ . 1]" 1
198 2 24 HIS H 2 25 ILE H 4.370 2.200 4.370 2.398 2.265 2.545 . 0 0 "[ . 1]" 1
199 2 24 HIS HA 2 25 ILE H 3.270 2.200 3.270 3.107 3.003 3.174 . 0 0 "[ . 1]" 1
200 2 25 ILE H 2 25 ILE QG 5.110 2.200 5.110 2.410 2.322 2.535 . 0 0 "[ . 1]" 1
201 2 25 ILE HB 2 25 ILE MD 2.670 2.200 2.670 3.245 3.242 3.248 0.578 6 10 [-****+****] 1
202 2 25 ILE HB 2 26 LYS H 4.480 2.200 4.480 4.112 4.039 4.157 . 0 0 "[ . 1]" 1
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