NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
597189 |
2n2c   |
25595 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n2c
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 261
_Distance_constraint_stats_list.Viol_count 482
_Distance_constraint_stats_list.Viol_total 1315.528
_Distance_constraint_stats_list.Viol_max 1.860
_Distance_constraint_stats_list.Viol_rms 0.2997
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1400
_Distance_constraint_stats_list.Viol_average_violations_only 0.4549
_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 3.841 1.102 1 3 "[+ * - ]"
1 2 GLY 3.386 1.102 1 3 "[+ * - ]"
1 3 GLY 7.294 1.133 3 6 [**+**-]
1 4 GLY 2.331 0.707 3 3 "[- +*. ]"
1 5 MET 10.406 1.133 3 6 [**+**-]
1 6 ASN 13.063 1.429 1 5 [+*-*.*]
1 7 PHE 16.899 1.433 1 6 [+****-]
1 8 GLY 17.138 1.266 1 6 [+****-]
1 9 ALA 21.802 1.702 2 6 [*+***-]
1 10 PHE 9.917 1.266 1 6 [+****-]
1 11 SER 11.664 0.911 4 4 "[ *+*-]"
1 12 ILE 39.359 1.702 2 6 [*+***-]
1 13 ASN 20.098 1.315 1 6 [+****-]
1 14 PRO 0.000 0.000 . 0 "[ . ]"
1 15 ALA 17.403 1.315 1 6 [+*-***]
1 17 MET 19.764 0.886 5 6 [****+*]
1 18 ALA 2.153 0.278 4 0 "[ . ]"
1 19 ALA 12.198 1.037 1 6 [+*****]
1 20 ALA 21.392 1.324 1 6 [+****-]
1 21 GLN 21.619 1.860 4 6 [-**+**]
1 22 ALA 8.832 0.977 5 6 [-***+*]
1 23 ALA 24.604 1.860 4 6 [-**+**]
1 24 LEU 6.795 0.623 4 6 [***+*-]
1 25 GLN 6.509 0.623 4 6 [***+*-]
1 26 SER 2.551 0.642 4 2 "[- +. ]"
1 27 SER 0.000 0.000 . 0 "[ . ]"
1 28 TRP 3.038 0.642 4 2 "[- +. ]"
1 29 GLY 2.617 0.479 3 0 "[ . ]"
1 30 MET 4.785 0.479 3 0 "[ . ]"
1 31 MET 1.487 0.435 4 0 "[ . ]"
1 32 GLY 7.238 0.783 4 6 [-**+**]
1 33 MET 10.132 0.783 4 6 [**-+**]
1 34 LEU 8.534 1.039 3 5 [**+-.*]
1 35 ALA 13.031 0.755 5 6 [**-*+*]
1 36 SER 10.137 1.039 3 5 [**+-.*]
1 37 GLN 17.408 1.274 4 6 [**-+**]
1 38 GLN 12.188 1.274 4 6 [**-+**]
1 39 ASN 5.827 1.108 6 6 [**-**+]
1 40 GLN 9.000 1.177 4 6 [*-*+**]
1 41 SER 0.545 0.355 3 0 "[ . ]"
1 42 GLY 0.545 0.355 3 0 "[ . ]"
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 H1 1 1 MET HA . . 3.760 2.385 2.361 2.419 . 0 0 "[ . ]" 1
2 1 1 MET H1 1 1 MET HB2 . . 3.640 3.589 3.498 3.695 0.055 1 0 "[ . ]" 1
3 1 1 MET H1 1 1 MET HB3 . . 4.310 3.993 3.655 4.178 . 0 0 "[ . ]" 1
4 1 1 MET H1 1 1 MET HG2 . . 4.800 4.613 3.918 4.947 0.147 5 0 "[ . ]" 1
5 1 1 MET H1 1 1 MET HG3 . . 4.880 4.101 3.557 4.723 . 0 0 "[ . ]" 1
6 1 1 MET H1 1 2 GLY H . . 3.330 3.807 2.978 4.432 1.102 1 3 "[+ * - ]" 1
7 1 1 MET H1 1 2 GLY HA2 . . 5.130 4.725 4.202 5.302 0.172 2 0 "[ . ]" 1
8 1 1 MET HA 1 2 GLY H . . 3.810 3.046 2.241 3.635 . 0 0 "[ . ]" 1
9 1 1 MET HB2 1 2 GLY H . . 5.090 3.484 2.340 4.612 . 0 0 "[ . ]" 1
10 1 1 MET HB3 1 2 GLY H . . 5.130 2.764 1.872 4.306 . 0 0 "[ . ]" 1
11 1 2 GLY H 1 3 GLY H . . 4.730 4.142 2.711 4.587 . 0 0 "[ . ]" 1
12 1 3 GLY H 1 5 MET H . . 3.470 4.307 4.013 4.603 1.133 3 6 [**+**-] 1
13 1 3 GLY QA 1 5 MET H . . 3.150 3.528 3.287 3.773 0.623 5 1 "[ + ]" 1
14 1 4 GLY H 1 4 GLY HA3 . . 3.110 2.453 2.269 2.821 . 0 0 "[ . ]" 1
15 1 4 GLY H 1 6 ASN H . . 4.200 4.518 3.987 4.907 0.707 3 3 "[- +*. ]" 1
16 1 5 MET H 1 5 MET HB2 . . 3.160 3.010 2.532 3.393 0.233 4 0 "[ . ]" 1
17 1 5 MET H 1 5 MET HG2 . . 4.010 3.340 2.421 4.210 0.200 5 0 "[ . ]" 1
18 1 5 MET H 1 6 ASN H . . 3.800 2.768 2.068 3.405 . 0 0 "[ . ]" 1
19 1 5 MET H 1 12 ILE MD . . 5.611 3.650 2.459 4.900 . 0 0 "[ . ]" 1
20 1 5 MET HA 1 6 ASN H . . 3.000 3.183 3.062 3.414 0.414 4 0 "[ . ]" 1
21 1 5 MET HA 1 7 PHE H . . 5.360 4.220 3.441 5.637 0.277 3 0 "[ . ]" 1
22 1 5 MET HB2 1 6 ASN H . . 3.860 3.978 3.577 4.212 0.352 6 0 "[ . ]" 1
23 1 6 ASN H 1 6 ASN HB2 . . 3.640 2.138 1.989 2.467 . 0 0 "[ . ]" 1
24 1 6 ASN H 1 6 ASN HB3 . . 3.660 3.249 3.004 3.569 . 0 0 "[ . ]" 1
25 1 6 ASN H 1 7 PHE H . . 4.150 3.222 3.011 3.410 . 0 0 "[ . ]" 1
26 1 6 ASN H 1 12 ILE HB . . 4.960 5.195 4.475 6.389 1.429 1 2 "[+ - . ]" 1
27 1 6 ASN HA 1 7 PHE H . . 3.020 3.360 2.980 3.606 0.586 1 2 "[+- . ]" 1
28 1 6 ASN HA 1 8 GLY H . . 4.480 5.034 4.872 5.503 1.023 2 3 "[ +- .*]" 1
29 1 6 ASN HB2 1 7 PHE H . . 4.150 3.532 2.307 4.407 0.257 5 0 "[ . ]" 1
30 1 6 ASN HB3 1 7 PHE H . . 4.130 3.284 2.098 4.128 . 0 0 "[ . ]" 1
31 1 7 PHE H 1 7 PHE HB2 . . 3.490 3.143 2.137 3.743 0.253 5 0 "[ . ]" 1
32 1 7 PHE H 1 7 PHE HB3 . . 3.770 3.432 3.284 3.681 . 0 0 "[ . ]" 1
33 1 7 PHE H 1 8 GLY HA2 . . 5.440 4.248 3.906 4.789 . 0 0 "[ . ]" 1
34 1 7 PHE H 1 8 GLY HA3 . . 4.920 4.578 4.137 5.219 0.299 3 0 "[ . ]" 1
35 1 7 PHE H 1 9 ALA MB . . 4.910 5.903 5.505 6.176 1.266 5 6 [-***+*] 1
36 1 7 PHE H 1 12 ILE HB . . 4.766 5.499 4.664 6.199 1.433 1 4 "[+ * *-]" 1
37 1 7 PHE HA 1 8 GLY H . . 3.540 3.468 3.374 3.579 0.039 2 0 "[ . ]" 1
38 1 7 PHE HA 1 9 ALA H . . 4.970 4.139 4.028 4.257 . 0 0 "[ . ]" 1
39 1 7 PHE HA 1 10 PHE H . . 5.020 5.471 5.334 5.805 0.785 2 2 "[ + .-]" 1
40 1 7 PHE HB2 1 8 GLY H . . 4.310 3.907 3.469 4.277 . 0 0 "[ . ]" 1
41 1 7 PHE HB2 1 9 ALA H . . 5.730 4.224 3.082 4.661 . 0 0 "[ . ]" 1
42 1 7 PHE HB2 1 10 PHE H . . 5.100 4.207 2.998 4.812 . 0 0 "[ . ]" 1
43 1 7 PHE HB3 1 8 GLY H . . 4.270 3.372 2.623 4.261 . 0 0 "[ . ]" 1
44 1 8 GLY H 1 9 ALA H . . 3.810 3.386 3.098 3.482 . 0 0 "[ . ]" 1
45 1 8 GLY H 1 9 ALA MB . . 4.550 4.999 4.692 5.130 0.580 5 3 "[ *+-]" 1
46 1 8 GLY H 1 10 PHE H . . 4.720 3.854 3.522 3.976 . 0 0 "[ . ]" 1
47 1 8 GLY H 1 10 PHE HA . . 5.350 6.424 5.891 6.616 1.266 1 6 [+-****] 1
48 1 8 GLY H 1 11 SER H . . 3.820 4.152 3.773 4.330 0.510 4 2 "[ +.-]" 1
49 1 8 GLY HA2 1 9 ALA H . . 3.500 3.570 3.503 3.612 0.112 5 0 "[ . ]" 1
50 1 8 GLY HA2 1 10 PHE H . . 4.720 4.276 4.053 4.485 . 0 0 "[ . ]" 1
51 1 8 GLY HA2 1 13 ASN H . . 4.080 4.105 3.210 4.628 0.548 4 1 "[ +. ]" 1
52 1 8 GLY HA3 1 9 ALA H . . 3.660 2.942 2.853 3.105 . 0 0 "[ . ]" 1
53 1 8 GLY HA3 1 10 PHE H . . 4.650 4.715 4.659 4.769 0.119 4 0 "[ . ]" 1
54 1 9 ALA H 1 9 ALA MB . . 3.100 2.214 2.179 2.237 . 0 0 "[ . ]" 1
55 1 9 ALA H 1 10 PHE H . . 3.460 2.654 2.545 2.740 . 0 0 "[ . ]" 1
56 1 9 ALA H 1 10 PHE QB . . 5.020 4.687 4.554 4.731 . 0 0 "[ . ]" 1
57 1 9 ALA H 1 18 ALA H . . 3.800 3.988 3.908 4.065 0.265 4 0 "[ . ]" 1
58 1 9 ALA HA 1 10 PHE H . . 3.490 3.421 3.380 3.472 . 0 0 "[ . ]" 1
59 1 9 ALA HA 1 11 SER H . . 5.320 5.588 5.494 5.661 0.341 1 0 "[ . ]" 1
60 1 9 ALA HA 1 12 ILE H . . 4.520 6.001 5.491 6.222 1.702 2 6 [-+****] 1
61 1 9 ALA MB 1 10 PHE H . . 3.590 3.076 2.820 3.257 . 0 0 "[ . ]" 1
62 1 9 ALA MB 1 11 SER H . . 4.520 4.520 4.165 4.766 0.246 1 0 "[ . ]" 1
63 1 9 ALA MB 1 19 ALA H . . 4.523 4.511 4.285 4.909 0.386 2 0 "[ . ]" 1
64 1 10 PHE H 1 10 PHE QB . . 3.420 2.845 2.659 2.965 . 0 0 "[ . ]" 1
65 1 10 PHE H 1 11 SER H . . 3.260 2.174 2.089 2.295 . 0 0 "[ . ]" 1
66 1 10 PHE HA 1 12 ILE H . . 3.640 3.684 3.537 3.779 0.139 1 0 "[ . ]" 1
67 1 10 PHE QB 1 11 SER H . . 3.860 2.475 2.310 2.685 . 0 0 "[ . ]" 1
68 1 10 PHE QB 1 13 ASN H . . 5.680 5.331 5.193 5.436 . 0 0 "[ . ]" 1
69 1 11 SER H 1 11 SER HB2 . . 3.420 2.545 2.051 2.872 . 0 0 "[ . ]" 1
70 1 11 SER H 1 12 ILE H . . 3.690 3.285 3.218 3.338 . 0 0 "[ . ]" 1
71 1 11 SER H 1 12 ILE HB . . 5.780 5.943 5.491 6.480 0.700 6 2 "[ -+]" 1
72 1 11 SER H 1 12 ILE MD . . 5.790 6.215 5.639 6.701 0.911 4 3 "[ +*-]" 1
73 1 11 SER H 1 12 ILE QG . . 5.570 5.224 4.513 6.187 0.617 4 1 "[ +. ]" 1
74 1 11 SER HA 1 12 ILE H . . 3.640 2.980 2.785 3.070 . 0 0 "[ . ]" 1
75 1 11 SER HA 1 13 ASN H . . 5.900 4.994 4.758 5.206 . 0 0 "[ . ]" 1
76 1 11 SER HB2 1 12 ILE H . . 3.770 4.168 3.955 4.564 0.794 3 2 "[ + .-]" 1
77 1 12 ILE H 1 12 ILE HB . . 3.520 3.612 3.106 4.090 0.570 6 1 "[ .+]" 1
78 1 12 ILE H 1 12 ILE MD . . 4.050 4.824 4.536 5.066 1.016 4 5 "[- *+**]" 1
79 1 12 ILE H 1 12 ILE QG . . 3.920 3.524 3.260 3.917 . 0 0 "[ . ]" 1
80 1 12 ILE H 1 12 ILE MG . . 3.990 3.429 2.770 4.073 0.083 3 0 "[ . ]" 1
81 1 12 ILE H 1 13 ASN H . . 4.410 2.040 1.886 2.151 . 0 0 "[ . ]" 1
82 1 12 ILE H 1 17 MET H . . 5.680 6.249 6.046 6.493 0.813 4 3 "[ +*-]" 1
83 1 12 ILE HA 1 13 ASN H . . 3.250 3.569 3.538 3.597 0.347 1 0 "[ . ]" 1
84 1 12 ILE HB 1 13 ASN H . . 4.410 3.335 2.413 4.219 . 0 0 "[ . ]" 1
85 1 12 ILE MD 1 13 ASN H . . 3.790 4.377 4.111 4.596 0.806 3 5 [**+*.-] 1
86 1 12 ILE MD 1 17 MET H . . 4.800 4.585 4.041 4.924 0.124 3 0 "[ . ]" 1
87 1 12 ILE QG 1 13 ASN H . . 4.910 3.254 2.390 3.968 . 0 0 "[ . ]" 1
88 1 12 ILE MG 1 13 ASN H . . 4.820 3.172 2.526 3.632 . 0 0 "[ . ]" 1
89 1 13 ASN H 1 15 ALA H . . 3.590 4.821 4.749 4.905 1.315 1 6 [+**-**] 1
90 1 13 ASN H 1 17 MET H . . 4.780 4.389 4.123 4.724 . 0 0 "[ . ]" 1
91 1 13 ASN H 1 17 MET HB2 . . 4.350 4.382 3.743 5.009 0.659 4 2 "[ +- ]" 1
92 1 13 ASN HA 1 15 ALA H . . 4.790 5.515 5.449 5.592 0.802 1 6 [+**-**] 1
93 1 14 PRO HA 1 15 ALA H . . 5.350 2.195 2.169 2.213 . 0 0 "[ . ]" 1
94 1 15 ALA H 1 15 ALA MB . . 3.190 2.824 2.776 2.877 . 0 0 "[ . ]" 1
95 1 15 ALA H 1 17 MET H . . 4.350 5.058 4.815 5.236 0.886 5 5 "[* -*+*]" 1
96 1 15 ALA HA 1 17 MET H . . 4.330 4.565 4.315 4.762 0.432 5 0 "[ . ]" 1
97 1 17 MET H 1 17 MET HB2 . . 3.550 2.325 2.136 2.519 . 0 0 "[ . ]" 1
98 1 17 MET H 1 17 MET HG2 . . 4.340 4.133 3.743 4.481 0.141 5 0 "[ . ]" 1
99 1 17 MET H 1 17 MET HG3 . . 4.390 4.505 4.300 4.632 0.242 6 0 "[ . ]" 1
100 1 17 MET H 1 18 ALA H . . 3.610 2.570 2.486 2.679 . 0 0 "[ . ]" 1
101 1 17 MET H 1 18 ALA MB . . 4.120 4.290 4.240 4.398 0.278 4 0 "[ . ]" 1
102 1 17 MET H 1 19 ALA HA . . 5.990 6.775 6.619 6.872 0.882 4 6 [*-*+**] 1
103 1 17 MET H 1 20 ALA H . . 4.280 4.618 4.522 4.666 0.386 4 0 "[ . ]" 1
104 1 17 MET HB2 1 18 ALA H . . 3.970 3.624 3.281 3.973 0.003 4 0 "[ . ]" 1
105 1 17 MET HG2 1 18 ALA H . . 5.430 4.890 4.397 5.152 . 0 0 "[ . ]" 1
106 1 17 MET HG3 1 18 ALA H . . 5.370 5.248 5.087 5.371 0.001 2 0 "[ . ]" 1
107 1 18 ALA H 1 18 ALA MB . . 3.300 2.255 2.244 2.267 . 0 0 "[ . ]" 1
108 1 18 ALA H 1 19 ALA H . . 3.290 2.655 2.559 2.774 . 0 0 "[ . ]" 1
109 1 19 ALA H 1 19 ALA MB . . 3.130 2.222 2.206 2.239 . 0 0 "[ . ]" 1
110 1 19 ALA H 1 20 ALA HA . . 4.440 5.436 5.403 5.477 1.037 1 6 [+**-**] 1
111 1 19 ALA H 1 21 GLN HB2 . . 5.700 5.744 5.414 6.205 0.505 1 1 "[+ . ]" 1
112 1 19 ALA H 1 22 ALA H . . 4.910 4.751 4.698 4.803 . 0 0 "[ . ]" 1
113 1 20 ALA H 1 20 ALA MB . . 3.300 2.198 2.188 2.209 . 0 0 "[ . ]" 1
114 1 20 ALA H 1 21 GLN HA . . 4.730 5.503 5.486 5.521 0.791 2 6 [*+***-] 1
115 1 20 ALA H 1 21 GLN HB2 . . 4.840 5.002 4.824 5.198 0.358 1 0 "[ . ]" 1
116 1 20 ALA H 1 23 ALA H . . 4.790 4.843 4.794 4.867 0.077 2 0 "[ . ]" 1
117 1 20 ALA H 1 23 ALA HA . . 5.680 6.921 6.750 7.004 1.324 1 6 [+****-] 1
118 1 20 ALA H 1 23 ALA MB . . 5.940 4.671 4.576 4.726 . 0 0 "[ . ]" 1
119 1 20 ALA HA 1 21 GLN H . . 4.690 3.603 3.583 3.631 . 0 0 "[ . ]" 1
120 1 20 ALA HA 1 22 ALA H . . 5.410 4.808 4.706 4.920 . 0 0 "[ . ]" 1
121 1 20 ALA HA 1 23 ALA H . . 5.410 3.852 3.765 3.899 . 0 0 "[ . ]" 1
122 1 20 ALA MB 1 21 GLN H . . 4.530 2.644 2.540 2.750 . 0 0 "[ . ]" 1
123 1 21 GLN H 1 21 GLN HB2 . . 3.530 2.291 2.133 2.502 . 0 0 "[ . ]" 1
124 1 21 GLN H 1 21 GLN HG2 . . 4.480 4.045 2.698 4.476 . 0 0 "[ . ]" 1
125 1 21 GLN H 1 22 ALA H . . 4.050 2.731 2.634 2.827 . 0 0 "[ . ]" 1
126 1 21 GLN H 1 22 ALA HA . . 4.940 5.330 5.283 5.397 0.457 4 0 "[ . ]" 1
127 1 21 GLN H 1 23 ALA H . . 5.410 4.157 4.031 4.293 . 0 0 "[ . ]" 1
128 1 21 GLN H 1 23 ALA HA . . 5.140 6.854 6.684 7.000 1.860 4 6 [***+*-] 1
129 1 21 GLN H 1 23 ALA MB . . 5.640 4.823 4.684 4.940 . 0 0 "[ . ]" 1
130 1 21 GLN H 1 24 LEU MD1 . . 5.430 5.450 5.345 5.508 0.078 1 0 "[ . ]" 1
131 1 21 GLN HA 1 22 ALA H . . 4.440 3.620 3.591 3.632 . 0 0 "[ . ]" 1
132 1 21 GLN HA 1 24 LEU H . . 4.540 4.768 4.653 4.901 0.361 1 0 "[ . ]" 1
133 1 21 GLN HA 1 25 GLN H . . 4.770 4.908 4.812 5.009 0.239 1 0 "[ . ]" 1
134 1 22 ALA H 1 22 ALA MB . . 3.190 2.239 2.228 2.250 . 0 0 "[ . ]" 1
135 1 22 ALA H 1 23 ALA HA . . 4.270 5.194 5.147 5.247 0.977 5 6 [-***+*] 1
136 1 22 ALA H 1 24 LEU H . . 4.840 4.998 4.937 5.069 0.229 4 0 "[ . ]" 1
137 1 22 ALA HA 1 25 GLN H . . 5.730 3.202 3.050 3.330 . 0 0 "[ . ]" 1
138 1 23 ALA H 1 23 ALA MB . . 3.220 2.210 2.199 2.219 . 0 0 "[ . ]" 1
139 1 23 ALA H 1 25 GLN H . . 3.980 4.149 4.036 4.233 0.253 2 0 "[ . ]" 1
140 1 24 LEU H 1 24 LEU HB2 . . 4.090 2.890 2.706 3.651 . 0 0 "[ . ]" 1
141 1 24 LEU H 1 24 LEU HB3 . . 3.770 3.625 3.164 3.728 . 0 0 "[ . ]" 1
142 1 24 LEU H 1 24 LEU MD1 . . 4.030 2.059 1.986 2.335 . 0 0 "[ . ]" 1
143 1 24 LEU H 1 24 LEU HG . . 3.780 2.758 2.086 2.931 . 0 0 "[ . ]" 1
144 1 24 LEU H 1 25 GLN H . . 3.750 2.334 2.293 2.412 . 0 0 "[ . ]" 1
145 1 24 LEU H 1 25 GLN HA . . 4.430 4.998 4.953 5.053 0.623 4 6 [***+*-] 1
146 1 24 LEU H 1 25 GLN HB2 . . 4.660 4.393 4.295 4.558 . 0 0 "[ . ]" 1
147 1 24 LEU HB2 1 25 GLN H . . 4.670 3.089 2.850 3.909 . 0 0 "[ . ]" 1
148 1 24 LEU HB3 1 25 GLN H . . 4.380 4.096 3.972 4.441 0.061 4 0 "[ . ]" 1
149 1 24 LEU MD1 1 25 GLN H . . 4.730 3.333 2.027 3.650 . 0 0 "[ . ]" 1
150 1 24 LEU HG 1 25 GLN H . . 4.520 4.521 3.756 4.713 0.193 1 0 "[ . ]" 1
151 1 25 GLN H 1 25 GLN HB2 . . 3.600 2.290 2.209 2.448 . 0 0 "[ . ]" 1
152 1 25 GLN H 1 25 GLN HG2 . . 4.590 4.475 4.282 4.635 0.045 4 0 "[ . ]" 1
153 1 25 GLN H 1 25 GLN HG3 . . 4.440 4.468 4.260 4.540 0.100 1 0 "[ . ]" 1
154 1 25 GLN H 1 26 SER H . . 3.550 2.812 2.733 2.862 . 0 0 "[ . ]" 1
155 1 25 GLN HA 1 27 SER H . . 4.460 4.050 3.884 4.286 . 0 0 "[ . ]" 1
156 1 25 GLN HA 1 28 TRP H . . 4.550 3.252 3.117 3.317 . 0 0 "[ . ]" 1
157 1 25 GLN HA 1 29 GLY H . . 5.050 3.954 3.812 4.104 . 0 0 "[ . ]" 1
158 1 25 GLN HB2 1 28 TRP H . . 6.070 5.722 5.586 5.868 . 0 0 "[ . ]" 1
159 1 26 SER H 1 26 SER HB2 . . 3.930 2.561 2.539 2.577 . 0 0 "[ . ]" 1
160 1 26 SER HA 1 27 SER H . . 4.120 3.587 3.563 3.626 . 0 0 "[ . ]" 1
161 1 26 SER HB2 1 27 SER H . . 4.190 2.781 2.688 2.862 . 0 0 "[ . ]" 1
162 1 26 SER HB2 1 28 TRP H . . 4.760 5.185 5.027 5.402 0.642 4 2 "[- +. ]" 1
163 1 27 SER HA 1 28 TRP H . . 4.310 3.564 3.521 3.610 . 0 0 "[ . ]" 1
164 1 27 SER HA 1 29 GLY H . . 5.060 4.587 4.424 4.705 . 0 0 "[ . ]" 1
165 1 27 SER HB2 1 28 TRP H . . 4.270 3.539 2.890 3.898 . 0 0 "[ . ]" 1
166 1 28 TRP H 1 28 TRP HB2 . . 3.490 2.535 2.430 2.580 . 0 0 "[ . ]" 1
167 1 28 TRP H 1 29 GLY H . . 4.020 2.498 2.350 2.711 . 0 0 "[ . ]" 1
168 1 28 TRP H 1 30 MET HG2 . . 6.240 5.913 5.424 6.361 0.121 4 0 "[ . ]" 1
169 1 28 TRP HA 1 29 GLY H . . 4.310 3.551 3.537 3.576 . 0 0 "[ . ]" 1
170 1 28 TRP HA 1 30 MET H . . 4.670 4.225 4.073 4.443 . 0 0 "[ . ]" 1
171 1 28 TRP HA 1 31 MET H . . 4.880 3.695 3.632 3.789 . 0 0 "[ . ]" 1
172 1 28 TRP HA 1 32 GLY H . . 5.820 4.608 4.145 4.868 . 0 0 "[ . ]" 1
173 1 28 TRP HB2 1 29 GLY H . . 4.030 2.660 2.550 2.797 . 0 0 "[ . ]" 1
174 1 28 TRP HB2 1 30 MET H . . 5.100 5.160 5.092 5.252 0.152 2 0 "[ . ]" 1
175 1 29 GLY H 1 30 MET H . . 4.000 2.873 2.841 2.944 . 0 0 "[ . ]" 1
176 1 29 GLY H 1 30 MET HA . . 5.030 5.462 5.420 5.509 0.479 3 0 "[ . ]" 1
177 1 29 GLY H 1 30 MET HB2 . . 5.340 5.063 4.761 5.363 0.023 4 0 "[ . ]" 1
178 1 29 GLY HA2 1 30 MET H . . 3.890 3.610 3.578 3.634 . 0 0 "[ . ]" 1
179 1 29 GLY HA3 1 30 MET H . . 3.920 2.983 2.925 3.077 . 0 0 "[ . ]" 1
180 1 29 GLY HA3 1 31 MET H . . 5.300 4.755 4.556 5.028 . 0 0 "[ . ]" 1
181 1 30 MET H 1 30 MET HB2 . . 3.470 2.531 2.291 2.739 . 0 0 "[ . ]" 1
182 1 30 MET H 1 30 MET HG2 . . 4.110 2.642 2.408 2.854 . 0 0 "[ . ]" 1
183 1 30 MET H 1 30 MET HG3 . . 4.060 2.982 2.373 3.678 . 0 0 "[ . ]" 1
184 1 30 MET H 1 31 MET H . . 6.000 2.927 2.732 3.027 . 0 0 "[ . ]" 1
185 1 30 MET H 1 32 GLY H . . 4.000 4.280 4.142 4.431 0.431 5 0 "[ . ]" 1
186 1 30 MET HA 1 31 MET H . . 4.140 3.587 3.556 3.619 . 0 0 "[ . ]" 1
187 1 30 MET HB2 1 31 MET H . . 4.000 2.790 2.644 3.059 . 0 0 "[ . ]" 1
188 1 31 MET H 1 31 MET HB2 . . 3.670 2.726 2.412 3.687 0.017 1 0 "[ . ]" 1
189 1 31 MET H 1 31 MET HG2 . . 4.040 3.237 2.340 3.995 . 0 0 "[ . ]" 1
190 1 31 MET H 1 31 MET HG3 . . 3.890 2.553 2.203 2.773 . 0 0 "[ . ]" 1
191 1 31 MET H 1 32 GLY H . . 3.760 2.456 2.383 2.615 . 0 0 "[ . ]" 1
192 1 31 MET H 1 32 GLY HA3 . . 4.630 4.711 4.614 4.905 0.275 1 0 "[ . ]" 1
193 1 31 MET H 1 33 MET H . . 4.970 4.218 4.103 4.381 . 0 0 "[ . ]" 1
194 1 31 MET H 1 34 LEU H . . 5.030 4.992 4.901 5.037 0.007 2 0 "[ . ]" 1
195 1 31 MET HA 1 32 GLY H . . 4.250 3.574 3.561 3.600 . 0 0 "[ . ]" 1
196 1 31 MET HA 1 33 MET H . . 4.440 4.600 4.458 4.875 0.435 4 0 "[ . ]" 1
197 1 31 MET HB2 1 32 GLY H . . 4.250 2.912 2.597 3.875 . 0 0 "[ . ]" 1
198 1 31 MET HG2 1 32 GLY H . . 5.380 4.664 3.399 5.146 . 0 0 "[ . ]" 1
199 1 31 MET HG3 1 32 GLY H . . 5.100 3.977 2.197 4.532 . 0 0 "[ . ]" 1
200 1 32 GLY H 1 33 MET H . . 3.830 2.903 2.728 3.068 . 0 0 "[ . ]" 1
201 1 32 GLY H 1 33 MET HA . . 4.800 5.505 5.402 5.583 0.783 4 6 [-**+**] 1
202 1 32 GLY HA3 1 33 MET H . . 3.860 2.805 2.653 2.873 . 0 0 "[ . ]" 1
203 1 32 GLY HA3 1 35 ALA H . . 4.720 4.857 4.738 5.034 0.314 6 0 "[ . ]" 1
204 1 33 MET H 1 33 MET HB2 . . 3.290 2.408 2.304 2.545 . 0 0 "[ . ]" 1
205 1 33 MET H 1 33 MET HG2 . . 4.250 3.523 3.210 3.785 . 0 0 "[ . ]" 1
206 1 33 MET H 1 33 MET HG3 . . 4.150 2.458 2.318 2.675 . 0 0 "[ . ]" 1
207 1 33 MET H 1 34 LEU H . . 3.540 2.814 2.719 2.954 . 0 0 "[ . ]" 1
208 1 33 MET H 1 34 LEU HB2 . . 5.010 5.036 4.892 5.207 0.197 4 0 "[ . ]" 1
209 1 33 MET H 1 34 LEU HG . . 5.340 4.587 4.472 4.721 . 0 0 "[ . ]" 1
210 1 33 MET H 1 35 ALA H . . 3.720 4.373 4.249 4.475 0.755 5 6 [**-*+*] 1
211 1 33 MET HA 1 34 LEU H . . 3.870 3.571 3.512 3.620 . 0 0 "[ . ]" 1
212 1 33 MET HB2 1 34 LEU H . . 3.770 2.883 2.554 3.140 . 0 0 "[ . ]" 1
213 1 33 MET HB2 1 35 ALA H . . 5.200 5.284 5.039 5.453 0.253 2 0 "[ . ]" 1
214 1 34 LEU H 1 34 LEU HB2 . . 3.510 2.434 2.410 2.478 . 0 0 "[ . ]" 1
215 1 34 LEU H 1 34 LEU MD1 . . 4.390 3.617 3.533 3.752 . 0 0 "[ . ]" 1
216 1 34 LEU H 1 34 LEU MD2 . . 4.180 3.591 3.541 3.645 . 0 0 "[ . ]" 1
217 1 34 LEU H 1 34 LEU HG . . 3.780 2.447 2.343 2.601 . 0 0 "[ . ]" 1
218 1 34 LEU H 1 35 ALA H . . 4.100 2.552 2.304 2.716 . 0 0 "[ . ]" 1
219 1 34 LEU H 1 35 ALA MB . . 4.730 4.192 3.943 4.358 . 0 0 "[ . ]" 1
220 1 34 LEU H 1 36 SER H . . 3.420 4.099 3.721 4.459 1.039 3 5 [**+-.*] 1
221 1 34 LEU H 1 37 GLN H . . 4.630 4.884 4.560 5.237 0.607 6 1 "[ .+]" 1
222 1 34 LEU HA 1 35 ALA H . . 3.640 3.590 3.581 3.607 . 0 0 "[ . ]" 1
223 1 34 LEU HB2 1 35 ALA H . . 4.040 2.674 2.618 2.779 . 0 0 "[ . ]" 1
224 1 34 LEU MD2 1 35 ALA H . . 4.710 4.806 4.764 4.844 0.134 3 0 "[ . ]" 1
225 1 34 LEU HG 1 35 ALA H . . 4.130 4.451 4.360 4.538 0.408 3 0 "[ . ]" 1
226 1 35 ALA H 1 35 ALA MB . . 3.160 2.205 2.182 2.213 . 0 0 "[ . ]" 1
227 1 35 ALA H 1 36 SER H . . 3.290 2.782 2.612 2.895 . 0 0 "[ . ]" 1
228 1 35 ALA H 1 36 SER HA . . 4.890 5.380 5.258 5.445 0.555 2 4 "[*+- .*]" 1
229 1 35 ALA H 1 36 SER HB2 . . 5.080 5.158 4.864 5.398 0.318 6 0 "[ . ]" 1
230 1 35 ALA H 1 37 GLN HB2 . . 5.840 5.248 5.078 5.805 . 0 0 "[ . ]" 1
231 1 35 ALA HA 1 36 SER H . . 3.380 3.604 3.548 3.643 0.263 2 0 "[ . ]" 1
232 1 35 ALA MB 1 36 SER H . . 3.550 2.566 2.396 2.870 . 0 0 "[ . ]" 1
233 1 36 SER H 1 36 SER HB2 . . 3.500 2.582 2.444 2.797 . 0 0 "[ . ]" 1
234 1 36 SER H 1 37 GLN H . . 3.660 2.787 2.537 2.991 . 0 0 "[ . ]" 1
235 1 36 SER HA 1 37 GLN H . . 3.250 3.367 3.012 3.600 0.350 4 0 "[ . ]" 1
236 1 36 SER HB2 1 37 GLN H . . 4.140 3.513 2.750 4.100 . 0 0 "[ . ]" 1
237 1 37 GLN H 1 37 GLN HB2 . . 3.540 2.304 2.166 2.651 . 0 0 "[ . ]" 1
238 1 37 GLN H 1 37 GLN HB3 . . 3.950 3.289 2.292 3.522 . 0 0 "[ . ]" 1
239 1 37 GLN H 1 37 GLN HG2 . . 3.770 3.428 2.740 4.368 0.598 3 1 "[ + . ]" 1
240 1 37 GLN H 1 38 GLN HA . . 4.350 5.266 4.832 5.624 1.274 4 5 "[*-*+* ]" 1
241 1 37 GLN H 1 40 GLN H . . 3.470 4.305 3.770 4.647 1.177 4 5 "[*-*+* ]" 1
242 1 37 GLN HA 1 40 GLN H . . 4.730 5.359 4.994 5.632 0.902 3 4 "[*-+ .*]" 1
243 1 38 GLN H 1 38 GLN HB2 . . 3.300 2.727 2.388 3.320 0.020 3 0 "[ . ]" 1
244 1 38 GLN H 1 38 GLN HB3 . . 3.780 3.601 2.737 3.832 0.052 4 0 "[ . ]" 1
245 1 38 GLN H 1 38 GLN HG2 . . 3.730 3.572 3.196 4.481 0.751 3 1 "[ + . ]" 1
246 1 38 GLN H 1 39 ASN H . . 3.320 2.081 1.955 2.374 . 0 0 "[ . ]" 1
247 1 38 GLN H 1 39 ASN HA . . 3.840 4.804 4.712 4.948 1.108 6 6 [**-**+] 1
248 1 38 GLN H 1 40 GLN H . . 6.000 3.633 3.209 4.213 . 0 0 "[ . ]" 1
249 1 39 ASN H 1 39 ASN HB2 . . 3.830 2.477 2.366 2.592 . 0 0 "[ . ]" 1
250 1 39 ASN H 1 39 ASN HB3 . . 4.120 3.226 2.818 3.692 . 0 0 "[ . ]" 1
251 1 39 ASN H 1 40 GLN H . . 3.080 2.102 1.961 2.324 . 0 0 "[ . ]" 1
252 1 39 ASN H 1 41 SER H . . 4.360 3.853 3.408 4.307 . 0 0 "[ . ]" 1
253 1 39 ASN HA 1 40 GLN H . . 3.500 3.469 3.379 3.531 0.031 2 0 "[ . ]" 1
254 1 39 ASN HB2 1 40 GLN H . . 4.890 3.680 3.361 3.816 . 0 0 "[ . ]" 1
255 1 39 ASN HB3 1 40 GLN H . . 4.920 3.414 2.972 4.160 . 0 0 "[ . ]" 1
256 1 40 GLN H 1 40 GLN HB2 . . 3.930 3.054 2.354 3.934 0.004 5 0 "[ . ]" 1
257 1 40 GLN H 1 40 GLN HG2 . . 4.370 4.057 3.238 4.539 0.169 6 0 "[ . ]" 1
258 1 41 SER H 1 41 SER HB2 . . 3.970 3.008 2.306 3.782 . 0 0 "[ . ]" 1
259 1 41 SER H 1 42 GLY H . . 4.270 3.911 3.063 4.625 0.355 3 0 "[ . ]" 1
260 1 41 SER HA 1 42 GLY H . . 3.650 2.400 2.106 3.044 . 0 0 "[ . ]" 1
261 1 41 SER HB2 1 42 GLY H . . 4.990 4.208 3.864 4.620 . 0 0 "[ . ]" 1
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