NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
633472 |
6bp9   |
30374 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6bp9
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 400
_Distance_constraint_stats_list.Viol_count 3195
_Distance_constraint_stats_list.Viol_total 72720.047
_Distance_constraint_stats_list.Viol_max 32.569
_Distance_constraint_stats_list.Viol_rms 4.5765
_Distance_constraint_stats_list.Viol_average_all_restraints 2.8406
_Distance_constraint_stats_list.Viol_average_violations_only 2.8451
_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
2 2 LEU 131.399 5.315 4 8 [***+**-*]
2 3 SER 376.998 14.659 3 8 [**+***-*]
2 4 GLU 136.166 17.808 2 8 [*+***-**]
2 5 MET 27.285 2.319 2 8 [*+***-**]
2 6 ARG 2.930 0.492 7 0 "[ . ]"
2 7 LEU 186.595 18.279 8 8 [****-**+]
2 8 GLU 202.816 24.278 4 8 [***+-***]
2 9 LYS 56.097 2.548 7 8 [*-****+*]
2 10 ASP 69.148 3.639 4 8 [**-+****]
2 11 ARG 108.383 6.161 8 8 [***-***+]
2 12 PHE 133.771 6.161 8 8 [-******+]
2 13 SER 243.126 4.252 2 8 [*+***-**]
2 14 VAL 453.359 16.146 6 8 [**-**+**]
2 15 ASN 166.559 3.992 2 8 [*+******]
2 16 LEU 128.432 3.992 2 8 [*+*****-]
2 17 ASP 20.889 2.201 3 8 [**+****-]
2 18 VAL 75.519 6.785 6 8 [****-+**]
2 19 LYS 526.817 17.808 2 8 [*+-*****]
2 20 HIS 153.116 7.323 6 8 [**-**+**]
2 21 PHE 87.583 3.597 8 8 [-******+]
2 22 SER 188.139 4.274 3 8 [-*+*****]
2 23 PRO 125.270 3.805 8 8 [*******+]
2 24 GLU 21.263 1.635 3 8 [**+**-**]
2 25 GLU 38.220 4.274 3 8 [**+**-**]
2 26 LEU 28.736 4.447 6 8 [****-+**]
2 27 LYS 99.778 3.422 2 8 [-+******]
2 28 VAL 118.442 2.728 7 8 [**-***+*]
2 29 LYS 219.423 4.651 5 8 [****+*-*]
2 30 VAL 59.202 3.048 3 8 [**+***-*]
2 31 LEU 178.978 4.192 4 8 [-**+****]
2 32 GLY 103.891 3.485 6 8 [-****+**]
2 33 ASP 22.386 2.914 1 8 [+**-****]
2 34 VAL 75.816 4.192 4 8 [***+**-*]
2 35 ILE 52.535 4.112 1 8 [+*****-*]
2 36 GLU 118.262 4.112 1 8 [+**-****]
2 37 VAL 186.587 4.651 5 8 [-***+***]
2 38 HIS 201.246 4.506 5 8 [-***+***]
2 39 GLY 17.908 6.785 6 8 [***-*+**]
2 40 LYS 186.064 4.317 5 8 [****+***]
2 41 HIS 96.961 5.591 7 8 [***-**+*]
2 42 GLU 82.544 6.072 1 8 [+***-***]
2 43 GLU 132.677 5.824 7 8 [*-****+*]
2 44 ARG 61.523 4.458 7 8 [******+-]
2 45 GLN 293.765 6.292 4 8 [**-+****]
2 46 ASP 85.120 3.738 7 8 [-*****+*]
2 47 GLU 57.947 2.861 6 8 [-****+**]
2 48 HIS 329.741 29.266 5 8 [-***+***]
2 49 GLY 867.252 27.632 4 8 [-**+****]
2 50 PHE 1341.035 32.569 4 8 [*-*+****]
2 51 ILE 1133.458 16.450 4 8 [***+***-]
2 52 SER 418.110 15.065 4 8 [**-+****]
2 53 ARG 537.942 24.278 4 8 [***+***-]
2 54 GLU 156.911 4.645 8 8 [****-**+]
2 55 PHE 210.874 5.805 7 8 [******+*]
2 56 HIS 459.399 13.085 4 8 [***+*-**]
2 57 GLY 689.194 16.450 4 8 [***+*-**]
2 58 LYS 389.925 25.715 4 8 [***+****]
2 59 TYR 872.642 30.351 4 8 [*-*+****]
2 60 ARG 861.010 32.569 4 8 [-**+****]
2 61 ILE 289.198 26.782 5 8 [****+-**]
2 62 PRO 14.685 1.754 7 8 [*****-+*]
2 63 ALA 117.986 4.260 7 8 [*****-+*]
2 64 ASP 144.267 5.958 5 8 [***-+***]
2 65 VAL 104.739 5.681 7 8 [******+*]
2 66 ASP 76.859 5.010 5 8 [****+-**]
2 67 PRO 95.443 2.740 1 8 [+*****-*]
2 68 LEU 164.940 2.740 1 8 [+*******]
2 69 THR 137.852 4.190 2 8 [*+-*****]
2 70 ILE 163.774 3.545 6 8 [**-**+**]
2 71 THR 122.316 3.900 8 8 [**-****+]
2 72 SER 143.593 3.900 8 8 [*-*****+]
2 73 SER 162.489 3.917 6 8 [*-***+**]
2 74 LEU 180.876 3.140 1 8 [+-******]
2 75 SER 130.795 4.633 6 8 [**-**+**]
2 78 GLY 60.507 3.899 6 8 [****-+**]
2 79 VAL 55.983 2.840 6 8 [*****+**]
2 80 LEU 43.636 1.874 6 8 [****-+**]
2 81 THR 290.059 4.633 6 8 [*****+*-]
2 82 VAL 270.625 4.236 8 8 [*****-*+]
2 83 ASN 186.701 3.545 6 8 [*****+**]
2 84 GLY 46.100 2.759 8 8 [*******+]
2 86 ARG 50.136 5.010 5 8 [*-**+***]
2 87 LYS 126.771 4.755 1 8 [+-******]
2 88 GLN 51.453 2.796 2 8 [*+-*****]
2 89 VAL 7.488 2.796 2 7 "[*+-** **]"
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 2 2 LEU HA 2 3 SER H . . 1.800 2.938 2.128 3.589 1.789 2 5 "[*+ *- *]" 1
2 2 2 LEU HA 2 3 SER QB . . 1.800 4.832 4.184 5.478 3.678 1 8 [+*-*****] 1
3 2 2 LEU QB 2 3 SER H . . 1.800 2.624 1.974 3.879 2.079 7 5 "[- *** + ]" 1
4 2 2 LEU QB 2 3 SER QB . . 1.800 4.024 3.191 5.534 3.734 7 8 [***-**+*] 1
5 2 2 LEU QD 2 3 SER H . . 1.800 3.563 2.544 4.157 2.357 5 8 [****+*-*] 1
6 2 2 LEU QD 2 3 SER HA . . 1.800 5.014 4.199 5.582 3.782 3 8 [**+****-] 1
7 2 2 LEU HG 2 3 SER HA . . 1.800 6.031 3.632 7.115 5.315 4 8 [***+***-] 1
8 2 3 SER H 2 19 LYS H . . 1.800 13.219 10.896 16.459 14.659 3 8 [**+-****] 1
9 2 3 SER HA 2 14 VAL QG . . 1.800 4.564 3.464 6.123 4.323 7 8 [****-*+*] 1
10 2 3 SER HA 2 19 LYS H . . 1.800 12.161 10.001 14.745 12.945 3 8 [**+-****] 1
11 2 3 SER QB 2 4 GLU QG . . 1.800 5.177 4.220 6.345 4.545 4 8 [***+*-**] 1
12 2 3 SER QB 2 14 VAL QG . . 1.800 4.579 2.268 6.075 4.275 1 7 "[+**** *-]" 1
13 2 4 GLU HA 2 19 LYS QE . . 1.800 15.443 9.835 19.608 17.808 2 8 [*+*****-] 1
14 2 5 MET HA 2 5 MET QG . . 1.800 2.714 2.438 3.371 1.571 2 8 [*+-*****] 1
15 2 5 MET HA 2 14 VAL HA . . 1.800 2.525 1.907 3.139 1.339 5 4 "[ * -+ *]" 1
16 2 5 MET HA 2 14 VAL QG . . 1.800 2.474 1.993 2.878 1.078 4 5 "[* *+.-* ]" 1
17 2 5 MET QG 2 14 VAL QG . . 1.800 2.898 1.818 4.119 2.319 2 5 "[ +*** -]" 1
18 2 6 ARG QB 2 6 ARG QD . . 1.800 2.166 2.103 2.292 0.492 7 0 "[ . ]" 1
19 2 7 LEU HA 2 8 GLU H . . 1.800 2.234 2.135 2.457 0.657 4 2 "[ +- ]" 1
20 2 7 LEU HA 2 12 PHE HA . . 1.800 3.309 2.829 3.824 2.024 3 8 [*-+*****] 1
21 2 7 LEU QD 2 12 PHE HA . . 1.800 4.047 3.489 4.644 2.844 6 8 [*-***+**] 1
22 2 7 LEU QD 2 13 SER H . . 1.800 4.478 4.114 4.852 3.052 8 8 [***-***+] 1
23 2 7 LEU QD 2 53 ARG HA . . 3.200 19.656 16.673 21.479 18.279 8 8 [**-****+] 1
24 2 8 GLU HA 2 9 LYS H . . 1.800 2.497 2.197 2.701 0.901 1 6 "[+-* ** *]" 1
25 2 8 GLU QB 2 9 LYS H . . 1.800 2.316 1.837 3.586 1.786 4 3 "[ - +. * ]" 1
26 2 8 GLU QB 2 10 ASP H . . 1.800 2.720 2.216 3.558 1.758 4 6 "[* *+** -]" 1
27 2 8 GLU QG 2 53 ARG HA . . 3.200 25.985 23.292 27.478 24.278 4 8 [**-+****] 1
28 2 9 LYS H 2 9 LYS QG . . 1.800 2.893 2.356 4.005 2.205 5 8 [***-+***] 1
29 2 9 LYS H 2 10 ASP H . . 1.800 2.535 1.965 2.935 1.135 5 6 "[ *-*+** ]" 1
30 2 9 LYS HA 2 10 ASP H . . 1.800 3.486 3.415 3.578 1.778 5 8 [****+*-*] 1
31 2 9 LYS QG 2 10 ASP H . . 1.800 4.085 3.444 4.348 2.548 7 8 [****-*+*] 1
32 2 10 ASP H 2 11 ARG H . . 1.800 2.174 1.920 2.753 0.953 4 1 "[ +. ]" 1
33 2 10 ASP H 2 11 ARG QB . . 1.800 4.444 3.737 5.439 3.639 4 8 [***+*-**] 1
34 2 11 ARG HA 2 11 ARG QD . . 1.800 3.765 2.112 4.476 2.676 4 6 "[**-+. **]" 1
35 2 11 ARG HA 2 12 PHE HA . . 1.800 4.535 4.378 4.674 2.874 8 8 [***-***+] 1
36 2 11 ARG HA 2 12 PHE QD . . 1.800 3.929 3.505 5.844 4.044 8 8 [**-****+] 1
37 2 11 ARG HA 2 12 PHE QE . . 1.800 5.501 4.517 7.961 6.161 8 8 [**-****+] 1
38 2 12 PHE HA 2 13 SER H . . 1.800 2.236 2.122 2.329 0.529 7 3 "[-* . + ]" 1
39 2 12 PHE QB 2 13 SER H . . 1.800 2.938 2.569 3.766 1.966 8 8 [******-+] 1
40 2 12 PHE QB 2 13 SER QB . . 1.800 4.627 4.435 5.003 3.203 8 8 [**-****+] 1
41 2 13 SER HA 2 14 VAL QG . . 1.800 3.571 3.361 3.732 1.932 7 8 [*****-+*] 1
42 2 13 SER HA 2 83 ASN HA . . 1.800 2.503 2.214 2.883 1.083 4 7 "[ **+*-**]" 1
43 2 13 SER HA 2 83 ASN QB . . 1.800 3.697 2.355 4.909 3.109 4 8 [***+**-*] 1
44 2 13 SER HA 2 84 GLY H . . 1.800 3.633 2.276 4.559 2.759 8 7 [***-.**+] 1
45 2 13 SER QB 2 14 VAL HB . . 1.800 5.506 4.889 6.052 4.252 7 8 [****-*+*] 1
46 2 13 SER QB 2 14 VAL QG . . 1.800 4.546 4.207 4.811 3.011 2 8 [*+**-***] 1
47 2 13 SER QB 2 81 THR HA . . 1.800 5.149 3.722 6.052 4.252 2 8 [*+**-***] 1
48 2 13 SER QB 2 82 VAL QG . . 1.800 4.978 4.161 5.657 3.857 7 8 [****-*+*] 1
49 2 13 SER QB 2 83 ASN HA . . 1.800 2.863 2.037 3.634 1.834 7 6 "[*** .-+*]" 1
50 2 13 SER QB 2 83 ASN QB . . 1.800 2.830 2.197 3.363 1.563 4 6 "[* *+*- *]" 1
51 2 13 SER QB 2 84 GLY H . . 1.800 3.836 3.042 4.447 2.647 8 8 [***-***+] 1
52 2 14 VAL H 2 14 VAL QG . . 1.800 2.407 2.045 2.751 0.951 8 6 "[- ****+]" 1
53 2 14 VAL H 2 82 VAL HA . . 1.800 4.758 4.489 4.966 3.166 2 8 [*+**-***] 1
54 2 14 VAL HA 2 14 VAL QG . . 1.800 2.169 2.124 2.310 0.510 3 1 "[ + . ]" 1
55 2 14 VAL HA 2 15 ASN H . . 1.800 2.160 2.133 2.195 0.395 2 0 "[ . ]" 1
56 2 14 VAL HB 2 82 VAL H . . 1.800 4.142 3.354 5.679 3.879 2 8 [-+******] 1
57 2 14 VAL QG 2 15 ASN H . . 1.800 2.544 2.323 2.802 1.002 7 8 [*-****+*] 1
58 2 14 VAL QG 2 15 ASN HA . . 1.800 3.588 3.364 3.742 1.942 5 8 [**-*+***] 1
59 2 14 VAL QG 2 51 ILE HB . . 3.200 17.680 15.590 19.346 16.146 6 8 [**-**+**] 1
60 2 14 VAL QG 2 51 ILE MG . . 3.200 13.579 11.753 14.893 11.693 6 8 [**-**+**] 1
61 2 14 VAL QG 2 81 THR HA . . 1.800 4.657 4.374 5.081 3.281 8 8 [*-*****+] 1
62 2 14 VAL QG 2 82 VAL HA . . 1.800 5.323 4.625 6.036 4.236 8 8 [**-****+] 1
63 2 15 ASN H 2 16 LEU QD . . 1.800 4.908 4.134 5.792 3.992 2 8 [*+**-***] 1
64 2 15 ASN HA 2 16 LEU H . . 1.800 2.193 2.103 2.470 0.670 4 1 "[ +. ]" 1
65 2 15 ASN HA 2 16 LEU HA . . 1.800 4.429 4.371 4.606 2.806 4 8 [***+*-**] 1
66 2 15 ASN HA 2 16 LEU QD . . 1.800 4.755 4.067 5.394 3.594 4 8 [***+*-**] 1
67 2 15 ASN HA 2 81 THR HA . . 1.800 2.613 2.468 2.745 0.945 6 8 [***-*+**] 1
68 2 15 ASN HA 2 81 THR HB . . 1.800 5.383 5.217 5.552 3.752 3 8 [**+-****] 1
69 2 15 ASN QB 2 16 LEU H . . 1.800 3.411 2.908 3.920 2.120 4 8 [***+*-**] 1
70 2 15 ASN QB 2 79 VAL QG . . 1.800 2.161 2.058 2.419 0.619 6 1 "[ .+ ]" 1
71 2 15 ASN QB 2 81 THR HA . . 1.800 4.276 4.120 4.612 2.812 6 8 [***-*+**] 1
72 2 16 LEU H 2 16 LEU QB . . 1.800 2.433 2.242 2.547 0.747 6 6 "[ ** *+*-]" 1
73 2 16 LEU H 2 16 LEU HG . . 1.800 3.647 2.735 4.524 2.724 8 8 [**-****+] 1
74 2 16 LEU H 2 79 VAL QG . . 1.800 3.357 2.107 4.018 2.218 3 7 "[*-+** **]" 1
75 2 16 LEU HA 2 16 LEU QD . . 1.800 2.039 2.019 2.079 0.279 2 0 "[ . ]" 1
76 2 16 LEU QD 2 17 ASP H . . 1.800 2.881 2.263 3.487 1.687 7 7 "[* ****+-]" 1
77 2 17 ASP HA 2 79 VAL QG . . 1.800 3.330 2.611 4.001 2.201 3 8 [**+-****] 1
78 2 18 VAL H 2 18 VAL QG . . 1.800 2.156 1.908 2.618 0.818 3 2 "[ + - ]" 1
79 2 18 VAL HA 2 18 VAL QG . . 1.800 2.203 2.123 2.262 0.462 7 0 "[ . ]" 1
80 2 18 VAL QG 2 19 LYS HA . . 1.800 3.900 3.361 4.149 2.349 3 8 [**+**-**] 1
81 2 18 VAL QG 2 26 LEU QD . . 1.800 2.563 1.789 6.247 4.447 6 2 "[ -+ ]" 1
82 2 18 VAL QG 2 39 GLY QA . . 1.800 4.038 2.689 8.585 6.785 6 8 [***-*+**] 1
83 2 18 VAL QG 2 55 PHE QB . . 1.800 3.853 2.444 6.655 4.855 6 8 [-****+**] 1
84 2 18 VAL QG 2 78 GLY QA . . 1.800 3.325 2.269 4.131 2.331 5 7 "[****+ -*]" 1
85 2 19 LYS H 2 20 HIS H . . 1.800 3.686 1.592 4.640 2.840 1 7 "[+*-** **]" 1
86 2 19 LYS HA 2 19 LYS QD . . 1.800 4.011 3.943 4.249 2.449 6 8 [-****+**] 1
87 2 19 LYS HA 2 19 LYS QE . . 1.800 4.821 4.551 5.458 3.658 6 8 [***-*+**] 1
88 2 19 LYS HA 2 19 LYS QG . . 1.800 2.539 2.370 3.373 1.573 6 8 [***-*+**] 1
89 2 19 LYS HA 2 20 HIS H . . 1.800 2.585 2.115 3.573 1.773 3 3 "[ + .* -]" 1
90 2 19 LYS HA 2 78 GLY QA . . 1.800 2.567 1.895 5.154 3.354 6 3 "[ - .+* ]" 1
91 2 19 LYS QB 2 19 LYS QE . . 1.800 3.560 3.537 3.631 1.831 3 8 [**+***-*] 1
92 2 19 LYS QB 2 19 LYS QG . . 1.800 2.105 2.099 2.107 0.307 7 0 "[ . ]" 1
93 2 19 LYS QB 2 20 HIS H . . 1.800 3.581 2.502 3.874 2.074 2 8 [*+-*****] 1
94 2 19 LYS QB 2 78 GLY QA . . 1.800 3.384 2.279 5.172 3.372 6 7 [-***.+**] 1
95 2 19 LYS QD 2 19 LYS QE . . 1.800 2.091 2.025 2.114 0.314 8 0 "[ . ]" 1
96 2 19 LYS QD 2 20 HIS H . . 1.800 4.893 4.523 5.819 4.019 8 8 [**-****+] 1
97 2 19 LYS QD 2 78 GLY QA . . 1.800 4.337 3.154 5.699 3.899 6 8 [****-+**] 1
98 2 19 LYS QE 2 19 LYS QG . . 1.800 2.184 2.140 2.321 0.521 3 1 "[ + . ]" 1
99 2 19 LYS QE 2 20 HIS H . . 1.800 5.089 4.400 6.725 4.925 8 8 [****-**+] 1
100 2 19 LYS QE 2 20 HIS HE1 . . 1.800 4.518 2.586 9.123 7.323 6 8 [****-+**] 1
101 2 19 LYS QG 2 78 GLY QA . . 1.800 2.951 2.004 3.801 2.001 7 6 "[*** -*+ ]" 1
102 2 20 HIS H 2 21 PHE H . . 1.800 2.552 2.241 2.834 1.034 6 7 "[****-+* ]" 1
103 2 20 HIS H 2 21 PHE HA . . 1.800 5.154 4.780 5.363 3.563 6 8 [*****+*-] 1
104 2 20 HIS HA 2 20 HIS HD1 . . 1.800 3.255 2.456 4.713 2.913 1 8 [+***-***] 1
105 2 21 PHE H 2 22 SER H . . 1.800 4.549 4.391 4.637 2.837 2 8 [*+*****-] 1
106 2 21 PHE HA 2 22 SER H . . 1.800 2.360 2.223 2.684 0.884 8 5 "[- **.* +]" 1
107 2 21 PHE QB 2 22 SER H . . 1.800 2.598 1.919 3.328 1.528 3 7 "[**+**-* ]" 1
108 2 21 PHE QB 2 26 LEU QD . . 1.800 2.667 1.946 5.397 3.597 8 3 "[- * . +]" 1
109 2 21 PHE QD 2 22 SER H . . 1.800 3.669 2.653 4.220 2.420 2 8 [*+*****-] 1
110 2 22 SER H 2 23 PRO HA . . 1.800 5.461 5.285 5.605 3.805 8 8 [***-***+] 1
111 2 22 SER H 2 25 GLU HA . . 1.800 5.449 4.970 6.074 4.274 3 8 [**+*-***] 1
112 2 22 SER HA 2 23 PRO HA . . 1.800 4.368 4.326 4.390 2.590 7 8 [****-*+*] 1
113 2 22 SER HA 2 23 PRO QB . . 1.800 4.651 4.552 4.785 2.985 8 8 [**-****+] 1
114 2 22 SER HA 2 74 LEU QD . . 1.800 3.482 2.880 4.630 2.830 5 8 [****+-**] 1
115 2 22 SER QB 2 23 PRO HA . . 1.800 4.931 4.517 5.144 3.344 6 8 [**-**+**] 1
116 2 23 PRO HA 2 74 LEU QD . . 1.800 3.304 2.191 4.364 2.564 5 7 "[****+*- ]" 1
117 2 23 PRO QB 2 24 GLU H . . 1.800 2.812 2.669 3.435 1.635 3 8 [**+***-*] 1
118 2 23 PRO QD 2 24 GLU H . . 1.800 2.731 2.633 2.817 1.017 6 8 [*****+*-] 1
119 2 24 GLU H 2 25 GLU H . . 1.800 2.515 2.398 2.625 0.825 4 8 [***+*-**] 1
120 2 25 GLU H 2 26 LEU H . . 1.800 2.214 1.948 2.454 0.654 8 2 "[ . -+]" 1
121 2 26 LEU QB 2 27 LYS H . . 1.800 3.347 2.599 3.831 2.031 8 8 [****-**+] 1
122 2 27 LYS H 2 28 VAL H . . 1.800 4.222 3.810 4.528 2.728 7 8 [**-***+*] 1
123 2 27 LYS HA 2 28 VAL H . . 1.800 2.190 2.119 2.395 0.595 3 1 "[ + . ]" 1
124 2 27 LYS QB 2 27 LYS QE . . 1.800 3.539 3.534 3.541 1.741 5 8 [****+*-*] 1
125 2 27 LYS QB 2 28 VAL H . . 1.800 3.806 3.109 4.075 2.275 3 8 [-*+*****] 1
126 2 27 LYS QB 2 38 HIS QB . . 1.800 2.310 1.893 2.907 1.107 4 3 "[ +- *]" 1
127 2 27 LYS QB 2 38 HIS HD2 . . 1.800 4.105 2.382 5.222 3.422 2 8 [-+******] 1
128 2 27 LYS QG 2 28 VAL H . . 1.800 3.354 2.598 4.140 2.340 1 8 [+***-***] 1
129 2 28 VAL H 2 28 VAL QG . . 1.800 2.560 2.361 2.684 0.884 8 8 [**-****+] 1
130 2 28 VAL H 2 29 LYS H . . 1.800 4.315 4.163 4.439 2.639 6 8 [*-***+**] 1
131 2 28 VAL HA 2 29 LYS H . . 1.800 2.144 2.130 2.177 0.377 2 0 "[ . ]" 1
132 2 28 VAL HA 2 37 VAL HA . . 1.800 2.587 2.481 2.739 0.939 1 8 [+*-*****] 1
133 2 28 VAL QG 2 29 LYS H . . 1.800 2.884 2.592 3.161 1.361 2 8 [*+**-***] 1
134 2 28 VAL QG 2 38 HIS H . . 1.800 3.897 3.323 4.181 2.381 4 8 [***+-***] 1
135 2 28 VAL QG 2 72 SER QB . . 1.800 2.647 2.098 3.113 1.313 8 6 "[- **** +]" 1
136 2 29 LYS H 2 29 LYS QG . . 1.800 2.714 2.408 2.922 1.122 8 8 [******-+] 1
137 2 29 LYS H 2 37 VAL HA . . 1.800 3.561 2.969 3.843 2.043 6 8 [***-*+**] 1
138 2 29 LYS H 2 37 VAL HB . . 1.800 6.100 5.540 6.451 4.651 5 8 [***-+***] 1
139 2 29 LYS H 2 37 VAL QG . . 1.800 3.735 3.168 4.398 2.598 5 8 [***-+***] 1
140 2 29 LYS HA 2 30 VAL H . . 1.800 2.228 2.125 2.338 0.538 7 1 "[ . + ]" 1
141 2 29 LYS QB 2 30 VAL H . . 1.800 3.208 2.507 3.823 2.023 1 8 [+*****-*] 1
142 2 29 LYS QB 2 38 HIS H . . 1.800 5.948 5.718 6.173 4.373 6 8 [***-*+**] 1
143 2 29 LYS QG 2 30 VAL H . . 1.800 4.287 3.634 4.848 3.048 3 8 [**+***-*] 1
144 2 29 LYS QG 2 38 HIS H . . 1.800 4.887 4.477 5.202 3.402 8 8 [***-***+] 1
145 2 29 LYS QG 2 38 HIS QB . . 1.800 4.817 4.132 5.145 3.345 2 8 [*+**-***] 1
146 2 30 VAL H 2 30 VAL QG . . 1.800 2.383 2.117 2.705 0.905 5 4 "[ - +** ]" 1
147 2 30 VAL HA 2 31 LEU H . . 1.800 2.190 2.139 2.403 0.603 4 1 "[ +. ]" 1
148 2 30 VAL QG 2 31 LEU H . . 1.800 3.143 2.996 3.548 1.748 4 8 [***+*-**] 1
149 2 30 VAL QG 2 67 PRO QB . . 1.800 2.562 2.024 3.893 2.093 8 4 "[ - ** +]" 1
150 2 31 LEU H 2 31 LEU QB . . 1.800 2.549 2.469 2.661 0.861 5 8 [*-**+***] 1
151 2 31 LEU H 2 31 LEU HG . . 1.800 3.337 2.398 4.504 2.704 5 8 [***-+***] 1
152 2 31 LEU H 2 32 GLY H . . 1.800 4.086 3.707 4.424 2.624 7 8 [*-****+*] 1
153 2 31 LEU H 2 34 VAL H . . 1.800 3.765 3.214 5.728 3.928 4 8 [***+*-**] 1
154 2 31 LEU H 2 34 VAL HB . . 1.800 4.824 3.149 5.992 4.192 4 8 [***+*-**] 1
155 2 31 LEU HA 2 31 LEU QD . . 1.800 2.055 2.021 2.095 0.295 1 0 "[ . ]" 1
156 2 31 LEU HA 2 32 GLY QA . . 1.800 3.923 3.841 4.006 2.206 4 8 [***+***-] 1
157 2 31 LEU QB 2 31 LEU QD . . 1.800 1.924 1.915 1.929 0.129 6 0 "[ . ]" 1
158 2 31 LEU QB 2 32 GLY H . . 1.800 3.725 3.147 3.907 2.107 2 8 [*+****-*] 1
159 2 31 LEU QD 2 32 GLY H . . 1.800 3.311 2.210 4.076 2.276 2 7 [-+**.***] 1
160 2 31 LEU QD 2 32 GLY QA . . 1.800 4.271 3.448 4.911 3.111 4 8 [**-+****] 1
161 2 31 LEU HG 2 32 GLY H . . 1.800 4.471 2.908 5.285 3.485 6 8 [****-+**] 1
162 2 33 ASP QB 2 34 VAL HA . . 1.800 4.598 4.135 4.714 2.914 1 8 [+**-****] 1
163 2 34 VAL HA 2 35 ILE H . . 1.800 2.248 2.132 2.381 0.581 4 2 "[ +. - ]" 1
164 2 34 VAL QG 2 60 ARG QB . . 1.800 3.042 2.459 4.124 2.324 3 8 [-*+*****] 1
165 2 35 ILE H 2 36 GLU QB . . 1.800 5.502 4.937 5.912 4.112 1 8 [+**-****] 1
166 2 35 ILE QG 2 36 GLU H . . 1.800 4.217 4.094 4.346 2.546 8 8 [***-***+] 1
167 2 36 GLU H 2 37 VAL H . . 1.800 4.459 4.354 4.550 2.750 5 8 [****+**-] 1
168 2 36 GLU HA 2 58 LYS QD . . 1.800 4.442 3.911 5.033 3.233 3 8 [**+-****] 1
169 2 36 GLU QB 2 37 VAL H . . 1.800 3.487 2.901 3.960 2.160 8 8 [****-**+] 1
170 2 36 GLU QG 2 37 VAL H . . 1.800 3.476 2.486 4.169 2.369 1 8 [+**-****] 1
171 2 37 VAL H 2 37 VAL QG . . 1.800 2.614 2.452 2.793 0.993 4 8 [-**+****] 1
172 2 37 VAL H 2 57 GLY H . . 1.800 3.345 2.619 3.893 2.093 1 8 [+**-****] 1
173 2 37 VAL HB 2 38 HIS H . . 1.800 4.274 4.024 4.439 2.639 2 8 [-+******] 1
174 2 37 VAL HB 2 57 GLY H . . 1.800 2.876 1.964 3.541 1.741 8 6 "[ * *-**+]" 1
175 2 37 VAL QG 2 38 HIS H . . 1.800 2.791 2.342 3.175 1.375 2 8 [-+******] 1
176 2 37 VAL QG 2 57 GLY H . . 1.800 3.419 2.758 3.882 2.082 8 8 [**-****+] 1
177 2 38 HIS HA 2 56 HIS HA . . 1.800 2.865 2.137 4.360 2.560 3 4 "[* + * - ]" 1
178 2 38 HIS QB 2 56 HIS HA . . 1.800 4.319 3.013 6.011 4.211 1 8 [+******-] 1
179 2 38 HIS HD2 2 56 HIS QB . . 1.800 4.745 2.771 6.306 4.506 5 8 [****+-**] 1
180 2 40 LYS HA 2 40 LYS QD . . 1.800 4.013 3.962 4.255 2.455 3 8 [**+*-***] 1
181 2 40 LYS HA 2 40 LYS QE . . 1.800 4.545 4.005 4.669 2.869 1 8 [+*-*****] 1
182 2 40 LYS HA 2 40 LYS QG . . 1.800 2.461 2.415 2.494 0.694 4 8 [***+*-**] 1
183 2 40 LYS HA 2 41 HIS H . . 1.800 2.164 2.113 2.221 0.421 4 0 "[ . ]" 1
184 2 40 LYS HA 2 41 HIS QB . . 1.800 4.070 3.970 4.316 2.516 3 8 [**+****-] 1
185 2 40 LYS HA 2 54 GLU HA . . 1.800 2.392 2.041 3.244 1.444 3 3 "[ +-. *]" 1
186 2 40 LYS HA 2 54 GLU QB . . 1.800 3.311 2.302 4.549 2.749 8 8 [****-**+] 1
187 2 40 LYS QB 2 54 GLU HA . . 1.800 3.738 3.221 4.904 3.104 3 8 [**+***-*] 1
188 2 40 LYS QD 2 41 HIS H . . 1.800 4.686 4.427 5.081 3.281 7 8 [***-**+*] 1
189 2 40 LYS QE 2 52 SER QB . . 1.800 3.669 2.336 5.369 3.569 4 8 [**-+****] 1
190 2 40 LYS QE 2 54 GLU HA . . 1.800 5.397 4.678 6.117 4.317 5 8 [****+-**] 1
191 2 40 LYS QG 2 41 HIS H . . 1.800 2.639 2.322 3.087 1.287 5 8 [***-+***] 1
192 2 40 LYS QG 2 54 GLU HA . . 1.800 3.572 2.888 4.915 3.115 3 8 [**+**-**] 1
193 2 41 HIS H 2 42 GLU QG . . 1.800 5.162 3.635 7.391 5.591 7 8 [*****-+*] 1
194 2 41 HIS HA 2 42 GLU H . . 1.800 2.187 2.117 2.536 0.736 3 1 "[ + . ]" 1
195 2 41 HIS QB 2 42 GLU H . . 1.800 3.811 3.636 3.987 2.187 8 8 [*-*****+] 1
196 2 42 GLU HA 2 43 GLU H . . 1.800 2.163 2.121 2.235 0.435 7 0 "[ . ]" 1
197 2 42 GLU HA 2 52 SER HA . . 1.800 3.693 2.282 6.884 5.084 7 7 "[****- +*]" 1
198 2 42 GLU QG 2 52 SER HA . . 1.800 4.103 2.256 7.872 6.072 1 7 "[+ *****-]" 1
199 2 43 GLU H 2 43 GLU QG . . 1.800 3.480 2.204 4.176 2.376 5 7 "[*-**+* *]" 1
200 2 43 GLU H 2 51 ILE H . . 1.800 3.841 2.829 6.579 4.779 7 8 [*-****+*] 1
201 2 43 GLU H 2 51 ILE MG . . 1.800 4.109 3.406 4.867 3.067 1 8 [+-******] 1
202 2 43 GLU H 2 52 SER HA . . 1.800 4.407 3.384 6.744 4.944 7 8 [*****-+*] 1
203 2 43 GLU H 2 52 SER QB . . 1.800 5.635 4.333 7.624 5.824 7 8 [*****-+*] 1
204 2 43 GLU HA 2 44 ARG H . . 1.800 2.175 2.119 2.258 0.458 7 0 "[ . ]" 1
205 2 43 GLU QB 2 52 SER HA . . 1.800 5.176 3.726 6.148 4.348 2 8 [*+****-*] 1
206 2 44 ARG H 2 45 GLN H . . 1.800 4.321 3.292 4.666 2.866 6 8 [*****+-*] 1
207 2 44 ARG HA 2 50 PHE HA . . 1.800 3.857 2.255 6.258 4.458 7 7 [****.*+-] 1
208 2 44 ARG QD 2 45 GLN H . . 1.800 4.537 2.808 5.752 3.952 1 8 [+-******] 1
209 2 45 GLN H 2 45 GLN QG . . 1.800 3.283 2.328 4.028 2.228 2 8 [*+****-*] 1
210 2 45 GLN H 2 49 GLY H . . 1.800 5.528 4.136 7.104 5.304 4 8 [***+***-] 1
211 2 45 GLN H 2 50 PHE H . . 1.800 5.149 3.543 7.390 5.590 7 8 [******+-] 1
212 2 45 GLN H 2 50 PHE HA . . 1.800 3.179 2.064 4.770 2.970 4 5 "[* +-** ]" 1
213 2 45 GLN H 2 50 PHE QB . . 1.800 3.955 2.984 5.918 4.118 7 8 [**-***+*] 1
214 2 45 GLN H 2 51 ILE MD . . 1.800 5.926 4.889 8.092 6.292 4 8 [***+**-*] 1
215 2 45 GLN HA 2 45 GLN QG . . 1.800 2.687 2.294 2.999 1.199 5 7 "[ ***+*-*]" 1
216 2 45 GLN HA 2 50 PHE HA . . 1.800 3.538 2.054 4.944 3.144 5 6 "[-***+ *]" 1
217 2 45 GLN QB 2 45 GLN QG . . 1.800 2.040 2.001 2.096 0.296 6 0 "[ . ]" 1
218 2 45 GLN QG 2 46 ASP H . . 1.800 3.676 2.716 4.840 3.040 8 8 [-******+] 1
219 2 45 GLN QG 2 46 ASP QB . . 1.800 4.752 2.760 5.538 3.738 7 8 [*-****+*] 1
220 2 45 GLN QG 2 49 GLY QA . . 1.800 3.350 2.057 5.547 3.747 7 7 "[-**** +*]" 1
221 2 45 GLN QG 2 50 PHE HA . . 1.800 3.212 1.961 5.134 3.334 2 6 "[*+ *-* *]" 1
222 2 45 GLN QG 2 50 PHE QB . . 1.800 3.958 2.508 6.057 4.257 2 8 [*+*-****] 1
223 2 45 GLN QG 2 51 ILE QG . . 1.800 4.229 1.931 6.693 4.893 4 6 "[**-+.** ]" 1
224 2 46 ASP HA 2 47 GLU H . . 1.800 2.681 2.377 3.164 1.364 6 8 [****-+**] 1
225 2 46 ASP HA 2 48 HIS H . . 1.800 4.687 4.151 5.216 3.416 2 8 [*+****-*] 1
226 2 46 ASP QB 2 47 GLU H . . 1.800 2.475 1.717 3.317 1.517 5 5 "[- * + **]" 1
227 2 46 ASP QB 2 48 HIS H . . 1.800 3.149 1.989 3.843 2.043 2 7 "[-+**** *]" 1
228 2 47 GLU H 2 47 GLU QG . . 1.800 3.835 2.633 4.087 2.287 1 8 [+****-**] 1
229 2 47 GLU H 2 48 HIS H . . 1.800 3.007 2.726 3.186 1.386 5 8 [****+-**] 1
230 2 47 GLU QB 2 48 HIS H . . 1.800 2.500 2.104 3.766 1.966 6 5 "[- **.+* ]" 1
231 2 47 GLU QG 2 48 HIS H . . 1.800 3.525 3.142 4.661 2.861 6 8 [****-+**] 1
232 2 48 HIS H 2 49 GLY H . . 1.800 2.750 1.792 3.395 1.595 3 7 "[-*+** **]" 1
233 2 48 HIS HA 2 50 PHE H . . 1.800 6.478 5.685 7.061 5.261 7 8 [*-****+*] 1
234 2 48 HIS QB 2 60 ARG QB . . 3.200 30.921 27.160 32.466 29.266 5 8 [-***+***] 1
235 2 49 GLY H 2 50 PHE H . . 1.800 4.381 4.094 4.622 2.822 5 8 [*-**+***] 1
236 2 49 GLY QA 2 50 PHE H . . 1.800 2.209 2.131 2.290 0.490 7 0 "[ . ]" 1
237 2 49 GLY QA 2 59 TYR HA . . 3.200 29.393 28.452 30.832 27.632 4 8 [-**+****] 1
238 2 49 GLY QA 2 59 TYR QB . . 3.200 26.140 24.848 26.930 23.730 4 8 [-**+****] 1
239 2 49 GLY QA 2 59 TYR QD . . 1.800 26.674 24.779 28.359 26.559 4 8 [*-*+****] 1
240 2 49 GLY QA 2 61 ILE MD . . 3.200 28.381 26.919 29.982 26.782 5 8 [**-*+***] 1
241 2 50 PHE H 2 58 LYS H . . 1.800 26.295 25.366 27.515 25.715 4 8 [***+**-*] 1
242 2 50 PHE H 2 59 TYR HA . . 1.800 30.950 29.982 32.151 30.351 4 8 [***+**-*] 1
243 2 50 PHE H 2 60 ARG H . . 1.800 32.812 31.472 34.369 32.569 4 8 [***+**-*] 1
244 2 50 PHE H 2 60 ARG QG . . 1.800 32.261 30.909 34.075 32.275 4 8 [***+**-*] 1
245 2 50 PHE HA 2 51 ILE H . . 1.800 2.236 2.133 2.466 0.666 4 2 "[ - +. ]" 1
246 2 50 PHE QB 2 51 ILE H . . 1.800 3.095 2.269 3.730 1.930 5 7 "[*-* +***]" 1
247 2 50 PHE QD 2 51 ILE HA . . 1.800 4.231 3.154 6.000 4.200 7 8 [*-****+*] 1
248 2 50 PHE QD 2 51 ILE MG . . 3.200 5.405 4.650 6.736 3.536 7 8 [*-****+*] 1
249 2 50 PHE QD 2 52 SER QB . . 1.800 4.033 2.429 6.544 4.744 1 8 [+*-*****] 1
250 2 50 PHE QD 2 58 LYS QD . . 3.200 21.277 20.102 22.537 19.337 6 8 [**-**+**] 1
251 2 50 PHE QE 2 51 ILE HA . . 1.800 5.717 4.461 8.099 6.299 7 8 [*-****+*] 1
252 2 51 ILE H 2 51 ILE MG . . 1.800 3.839 3.756 3.899 2.099 8 8 [**-****+] 1
253 2 51 ILE HA 2 51 ILE QG . . 1.800 2.479 2.353 2.931 1.131 6 8 [**-**+**] 1
254 2 51 ILE HA 2 51 ILE MG . . 1.800 2.412 2.387 2.480 0.680 3 8 [*-+*****] 1
255 2 51 ILE HA 2 52 SER H . . 1.800 2.152 2.123 2.198 0.398 3 0 "[ . ]" 1
256 2 51 ILE HA 2 57 GLY QA . . 1.800 17.354 16.435 18.250 16.450 4 8 [-**+****] 1
257 2 51 ILE HB 2 57 GLY QA . . 3.200 17.556 16.829 18.121 14.921 5 8 [-***+***] 1
258 2 51 ILE MD 2 57 GLY QA . . 3.200 15.325 14.599 16.216 13.016 7 8 [******+-] 1
259 2 51 ILE QG 2 51 ILE MG . . 1.800 2.313 2.296 2.327 0.527 1 7 "[+***** -]" 1
260 2 51 ILE QG 2 57 GLY QA . . 3.200 16.583 15.836 17.119 13.919 5 8 [-***+***] 1
261 2 51 ILE MG 2 52 SER H . . 1.800 2.797 2.306 3.249 1.449 7 8 [**-***+*] 1
262 2 51 ILE MG 2 52 SER HA . . 1.800 3.446 3.201 3.623 1.823 8 8 [*****-*+] 1
263 2 51 ILE MG 2 55 PHE QB . . 3.200 8.231 7.180 9.005 5.805 7 8 [******+-] 1
264 2 51 ILE MG 2 56 HIS H . . 1.800 11.000 9.843 12.212 10.412 7 8 [-*****+*] 1
265 2 51 ILE MG 2 56 HIS HA . . 3.200 12.351 11.115 13.512 10.312 6 8 [-****+**] 1
266 2 51 ILE MG 2 57 GLY QA . . 3.200 13.197 12.524 13.667 10.467 5 8 [-***+***] 1
267 2 52 SER H 2 57 GLY QA . . 1.800 15.852 15.017 16.865 15.065 4 8 [-**+****] 1
268 2 52 SER HA 2 53 ARG H . . 1.800 2.369 2.143 2.701 0.901 1 4 "[+ * . *-]" 1
269 2 52 SER QB 2 56 HIS QB . . 3.200 10.159 9.432 12.486 9.286 4 8 [***+***-] 1
270 2 52 SER QB 2 56 HIS HD2 . . 3.200 12.774 8.605 16.285 13.085 4 8 [***+-***] 1
271 2 53 ARG HA 2 53 ARG QG . . 1.800 2.433 2.384 2.468 0.668 1 8 [+**-****] 1
272 2 53 ARG HA 2 54 GLU H . . 1.800 2.206 2.129 2.414 0.614 7 1 "[ . + ]" 1
273 2 53 ARG HA 2 55 PHE HA . . 1.800 6.639 6.193 7.035 5.235 4 8 [-**+****] 1
274 2 53 ARG HA 2 55 PHE QB . . 3.200 6.215 5.522 7.194 3.994 2 8 [*+****-*] 1
275 2 53 ARG HA 2 56 HIS H . . 1.800 8.474 7.598 9.302 7.502 4 8 [-**+****] 1
276 2 53 ARG QB 2 55 PHE HA . . 1.800 6.331 5.347 7.374 5.574 4 8 [-**+****] 1
277 2 53 ARG QB 2 55 PHE QB . . 3.200 5.236 4.165 6.430 3.230 2 8 [*+*****-] 1
278 2 53 ARG QG 2 54 GLU H . . 1.800 3.711 2.680 4.522 2.722 7 8 [*-****+*] 1
279 2 53 ARG QG 2 55 PHE HA . . 3.200 6.589 4.951 8.112 4.912 7 8 [*-****+*] 1
280 2 54 GLU HA 2 54 GLU QG . . 1.800 2.790 2.421 3.363 1.563 5 8 [****+**-] 1
281 2 54 GLU QB 2 56 HIS H . . 1.800 5.333 4.149 6.415 4.615 7 8 [-*****+*] 1
282 2 54 GLU QG 2 56 HIS H . . 1.800 5.164 3.487 6.445 4.645 8 8 [**-****+] 1
283 2 55 PHE HA 2 55 PHE QD . . 1.800 2.830 1.818 3.727 1.927 4 6 "[* *+*-* ]" 1
284 2 55 PHE HA 2 56 HIS H . . 1.800 2.237 2.131 2.538 0.738 4 2 "[ +. - ]" 1
285 2 56 HIS HA 2 57 GLY H . . 1.800 2.284 2.116 2.656 0.856 1 3 "[+ *.- ]" 1
286 2 56 HIS QB 2 57 GLY H . . 1.800 3.321 1.932 4.060 2.260 6 7 "[ **-*+**]" 1
287 2 57 GLY QA 2 58 LYS H . . 1.800 2.239 2.135 2.290 0.490 6 0 "[ . ]" 1
288 2 58 LYS H 2 59 TYR HA . . 1.800 4.888 4.619 5.349 3.549 8 8 [******-+] 1
289 2 59 TYR H 2 60 ARG H . . 1.800 4.287 4.169 4.422 2.622 3 8 [*-+*****] 1
290 2 59 TYR HA 2 60 ARG H . . 1.800 2.148 2.109 2.268 0.468 3 0 "[ . ]" 1
291 2 60 ARG H 2 60 ARG QD . . 1.800 4.493 4.369 4.746 2.946 3 8 [**+****-] 1
292 2 60 ARG H 2 61 ILE MG . . 1.800 5.949 4.632 6.882 5.082 3 8 [**+*-***] 1
293 2 60 ARG HA 2 60 ARG QD . . 1.800 3.965 3.886 4.024 2.224 3 8 [**+***-*] 1
294 2 60 ARG QG 2 61 ILE H . . 1.800 3.354 3.166 3.744 1.944 4 8 [*-*+****] 1
295 2 60 ARG QG 2 63 ALA H . . 1.800 5.596 5.215 6.060 4.260 7 8 [**-***+*] 1
296 2 61 ILE H 2 61 ILE MG . . 1.800 3.086 2.139 3.770 1.970 3 7 "[ *+**-**]" 1
297 2 61 ILE MG 2 64 ASP H . . 1.800 5.780 3.791 7.758 5.958 5 8 [****+*-*] 1
298 2 62 PRO HA 2 63 ALA H . . 1.800 2.461 2.231 3.554 1.754 7 5 "[* * .-+*]" 1
299 2 62 PRO QB 2 63 ALA H . . 1.800 2.975 2.715 3.264 1.464 7 8 [******+-] 1
300 2 63 ALA H 2 63 ALA MB . . 1.800 2.301 2.239 2.722 0.922 7 1 "[ . + ]" 1
301 2 63 ALA H 2 64 ASP H . . 1.800 2.842 2.587 4.368 2.568 7 8 [***-**+*] 1
302 2 63 ALA H 2 65 VAL QG . . 1.800 4.409 3.429 4.825 3.025 3 8 [**+***-*] 1
303 2 63 ALA HA 2 64 ASP H . . 1.800 3.311 2.242 3.538 1.738 8 7 "[***-** +]" 1
304 2 63 ALA MB 2 64 ASP H . . 1.800 2.860 2.636 3.057 1.257 4 8 [***+***-] 1
305 2 63 ALA MB 2 64 ASP QB . . 1.800 4.194 3.551 4.583 2.783 4 8 [***+-***] 1
306 2 64 ASP H 2 65 VAL HB . . 1.800 5.183 4.436 7.481 5.681 7 8 [**-***+*] 1
307 2 64 ASP H 2 65 VAL QG . . 1.800 3.552 3.172 4.554 2.754 7 8 [****-*+*] 1
308 2 64 ASP QB 2 87 LYS QE . . 1.800 4.712 2.878 6.555 4.755 1 8 [+***-***] 1
309 2 65 VAL HA 2 65 VAL QG . . 1.800 2.170 2.122 2.317 0.517 5 2 "[ + - ]" 1
310 2 65 VAL HA 2 66 ASP H . . 1.800 2.272 2.138 2.678 0.878 7 2 "[ - + ]" 1
311 2 65 VAL QG 2 66 ASP H . . 1.800 2.648 2.444 2.860 1.060 5 8 [****+-**] 1
312 2 65 VAL QG 2 67 PRO QD . . 1.800 3.638 2.433 4.259 2.459 6 8 [*****+-*] 1
313 2 65 VAL QG 2 87 LYS H . . 1.800 3.622 3.052 4.168 2.368 5 8 [****+-**] 1
314 2 66 ASP H 2 69 THR MG . . 1.800 4.956 3.767 5.990 4.190 2 8 [-+******] 1
315 2 66 ASP H 2 86 ARG QG . . 1.800 4.855 3.732 6.810 5.010 5 8 [*-**+***] 1
316 2 66 ASP HA 2 67 PRO QD . . 1.800 1.979 1.926 2.022 0.222 7 0 "[ . ]" 1
317 2 66 ASP QB 2 67 PRO QD . . 1.800 3.698 3.629 3.769 1.969 5 8 [****+*-*] 1
318 2 67 PRO QD 2 68 LEU H . . 1.800 2.776 2.676 2.859 1.059 8 8 [***-***+] 1
319 2 67 PRO QD 2 68 LEU QB . . 1.800 4.198 3.773 4.540 2.740 1 8 [+-******] 1
320 2 67 PRO QD 2 68 LEU QD . . 1.800 3.879 3.337 4.318 2.518 3 8 [**+-****] 1
321 2 67 PRO QG 2 68 LEU H . . 1.800 3.602 3.171 3.969 2.169 5 8 [****+-**] 1
322 2 68 LEU H 2 68 LEU QB . . 1.800 2.464 2.403 2.534 0.734 2 8 [*+-*****] 1
323 2 68 LEU H 2 68 LEU QD . . 1.800 3.222 3.089 3.385 1.585 2 8 [*+**-***] 1
324 2 68 LEU H 2 68 LEU HG . . 1.800 2.535 2.284 2.835 1.035 2 6 "[-+**.* *]" 1
325 2 68 LEU H 2 69 THR H . . 1.800 2.417 2.043 2.777 0.977 7 4 "[* - * + ]" 1
326 2 68 LEU H 2 69 THR MG . . 1.800 3.832 3.579 4.100 2.300 7 8 [*-****+*] 1
327 2 68 LEU H 2 70 ILE H . . 1.800 4.135 3.893 4.251 2.451 4 8 [*-*+****] 1
328 2 68 LEU HA 2 68 LEU QD . . 1.800 1.999 1.974 2.023 0.223 2 0 "[ . ]" 1
329 2 68 LEU HA 2 69 THR H . . 1.800 3.412 3.304 3.522 1.722 1 8 [+******-] 1
330 2 68 LEU QB 2 69 THR H . . 1.800 3.072 2.751 3.347 1.547 8 8 [-******+] 1
331 2 68 LEU QD 2 69 THR H . . 1.800 4.275 4.180 4.336 2.536 8 8 [-******+] 1
332 2 69 THR H 2 70 ILE H . . 1.800 2.445 2.254 2.703 0.903 4 7 "[* -+****]" 1
333 2 69 THR H 2 70 ILE HB . . 1.800 4.639 4.365 4.842 3.042 4 8 [*-*+****] 1
334 2 69 THR H 2 70 ILE MD . . 1.800 4.383 3.679 4.737 2.937 7 8 [******+-] 1
335 2 70 ILE HA 2 70 ILE MD . . 1.800 3.381 1.990 3.858 2.058 5 6 "[****+ - ]" 1
336 2 70 ILE HA 2 70 ILE QG . . 1.800 2.533 2.377 2.971 1.171 8 8 [**-****+] 1
337 2 70 ILE HA 2 71 THR H . . 1.800 2.135 2.121 2.151 0.351 3 0 "[ . ]" 1
338 2 70 ILE HA 2 83 ASN H . . 1.800 5.020 4.685 5.345 3.545 6 8 [*****+-*] 1
339 2 70 ILE MD 2 71 THR H . . 1.800 4.729 3.607 5.160 3.360 5 8 [****+**-] 1
340 2 70 ILE QG 2 71 THR H . . 1.800 4.205 4.008 4.706 2.906 6 8 [**-**+**] 1
341 2 70 ILE MG 2 71 THR H . . 1.800 2.667 2.554 2.825 1.025 6 8 [**-**+**] 1
342 2 71 THR H 2 72 SER H . . 1.800 4.461 4.395 4.529 2.729 6 8 [*****+*-] 1
343 2 71 THR HA 2 72 SER H . . 1.800 2.411 2.125 2.621 0.821 7 6 "[*** *-+ ]" 1
344 2 71 THR HB 2 72 SER H . . 1.800 2.716 2.012 4.248 2.448 4 5 "[* -+.* *]" 1
345 2 71 THR HB 2 72 SER HA . . 1.800 4.610 4.267 5.700 3.900 8 8 [*****-*+] 1
346 2 71 THR MG 2 72 SER H . . 1.800 3.556 2.679 3.743 1.943 1 8 [+**-****] 1
347 2 72 SER HA 2 73 SER H . . 1.800 2.275 2.124 2.338 0.538 5 4 "[ - +* *]" 1
348 2 72 SER HA 2 82 VAL HA . . 1.800 2.465 2.226 2.862 1.062 5 7 "[ ***+-**]" 1
349 2 72 SER HA 2 82 VAL QG . . 1.800 3.267 2.878 3.910 2.110 5 8 [***-+***] 1
350 2 72 SER QB 2 73 SER H . . 1.800 2.777 2.529 3.839 2.039 4 8 [***+-***] 1
351 2 72 SER QB 2 73 SER HA . . 1.800 4.339 4.194 4.669 2.869 4 8 [-**+****] 1
352 2 72 SER QB 2 83 ASN H . . 1.800 4.025 3.444 4.940 3.140 4 8 [***+***-] 1
353 2 73 SER H 2 80 LEU QD . . 1.800 3.001 2.758 3.314 1.514 3 8 [*-+*****] 1
354 2 73 SER H 2 83 ASN H . . 1.800 4.933 4.685 5.264 3.464 2 8 [*+***-**] 1
355 2 73 SER HA 2 74 LEU H . . 1.800 2.237 2.130 2.362 0.562 7 2 "[ - . + ]" 1
356 2 73 SER HA 2 74 LEU HA . . 1.800 4.497 4.429 4.564 2.764 7 8 [*****-+*] 1
357 2 73 SER QB 2 74 LEU H . . 1.800 4.010 3.908 4.061 2.261 7 8 [*****-+*] 1
358 2 73 SER QB 2 74 LEU HA . . 1.800 4.890 4.828 4.940 3.140 1 8 [+****-**] 1
359 2 73 SER QB 2 75 SER H . . 1.800 5.352 5.210 5.717 3.917 6 8 [***-*+**] 1
360 2 74 LEU H 2 74 LEU QB . . 1.800 2.248 2.239 2.269 0.469 6 0 "[ . ]" 1
361 2 74 LEU H 2 74 LEU QD . . 1.800 3.715 3.679 3.735 1.935 3 8 [**+**-**] 1
362 2 74 LEU H 2 74 LEU HG . . 1.800 4.482 4.463 4.545 2.745 6 8 [***-*+**] 1
363 2 74 LEU HA 2 74 LEU QD . . 1.800 2.212 2.048 3.095 1.295 6 1 "[ .+ ]" 1
364 2 74 LEU HA 2 75 SER H . . 1.800 2.131 2.123 2.157 0.357 6 0 "[ . ]" 1
365 2 74 LEU QB 2 75 SER H . . 1.800 3.844 3.703 3.898 2.098 7 8 [*****-+*] 1
366 2 74 LEU QD 2 75 SER H . . 1.800 2.652 2.459 3.014 1.214 6 8 [**-**+**] 1
367 2 74 LEU QD 2 80 LEU HA . . 1.800 2.630 2.446 3.150 1.350 6 8 [****-+**] 1
368 2 74 LEU HG 2 75 SER H . . 1.800 3.276 2.582 3.438 1.638 7 8 [*****-+*] 1
369 2 75 SER H 2 80 LEU HA . . 1.800 3.406 3.276 3.674 1.874 6 8 [****-+**] 1
370 2 75 SER HA 2 81 THR H . . 1.800 6.206 6.040 6.433 4.633 6 8 [-****+**] 1
371 2 75 SER QB 2 79 VAL QG . . 1.800 3.882 3.494 4.640 2.840 6 8 [**-**+**] 1
372 2 79 VAL HA 2 80 LEU H . . 1.800 2.137 2.129 2.154 0.354 3 0 "[ . ]" 1
373 2 79 VAL QG 2 80 LEU H . . 1.800 2.931 2.817 3.082 1.282 3 8 [**+**-**] 1
374 2 80 LEU HA 2 81 THR H . . 1.800 2.150 2.127 2.199 0.399 3 0 "[ . ]" 1
375 2 81 THR H 2 82 VAL H . . 1.800 4.378 4.257 4.425 2.625 1 8 [+*-*****] 1
376 2 81 THR H 2 82 VAL QG . . 1.800 4.250 4.053 4.356 2.556 5 8 [****+*-*] 1
377 2 81 THR HA 2 81 THR MG . . 1.800 2.395 2.388 2.399 0.599 4 8 [***+***-] 1
378 2 81 THR HA 2 82 VAL H . . 1.800 2.126 2.115 2.168 0.368 3 0 "[ . ]" 1
379 2 81 THR HA 2 82 VAL QG . . 1.800 3.628 3.511 3.795 1.995 3 8 [-*+*****] 1
380 2 81 THR HB 2 82 VAL H . . 1.800 4.394 4.340 4.486 2.686 3 8 [**+**-**] 1
381 2 81 THR HB 2 82 VAL QG . . 1.800 4.979 4.883 5.064 3.264 6 8 [*****+-*] 1
382 2 81 THR MG 2 82 VAL H . . 1.800 3.013 2.874 3.283 1.483 3 8 [**+**-**] 1
383 2 81 THR MG 2 83 ASN HA . . 1.800 4.266 3.763 4.740 2.940 3 8 [**+*-***] 1
384 2 81 THR MG 2 83 ASN QB . . 1.800 2.996 2.553 3.791 1.991 4 8 [***+***-] 1
385 2 82 VAL H 2 82 VAL QG . . 1.800 2.492 2.423 2.577 0.777 7 8 [**-***+*] 1
386 2 82 VAL HA 2 82 VAL QG . . 1.800 2.125 2.125 2.126 0.326 4 0 "[ . ]" 1
387 2 82 VAL QG 2 83 ASN HA . . 1.800 3.777 3.436 4.078 2.278 5 8 [**-*+***] 1
388 2 82 VAL QG 2 83 ASN QB . . 1.800 4.335 4.128 4.515 2.715 4 8 [**-+****] 1
389 2 83 ASN HA 2 84 GLY H . . 1.800 2.266 2.113 2.507 0.707 7 3 "[ * . +-]" 1
390 2 83 ASN QB 2 84 GLY H . . 1.800 3.227 2.162 4.022 2.222 5 6 "[* **+* -]" 1
391 2 86 ARG HA 2 87 LYS H . . 1.800 2.355 2.190 2.688 0.888 5 5 "[*- + **]" 1
392 2 86 ARG QD 2 87 LYS H . . 1.800 4.456 4.187 4.864 3.064 7 8 [****-*+*] 1
393 2 87 LYS H 2 87 LYS QG . . 1.800 2.925 2.129 4.028 2.228 5 5 "[* -+** ]" 1
394 2 87 LYS H 2 88 GLN H . . 1.800 2.740 1.973 4.587 2.787 1 7 "[+ **-***]" 1
395 2 87 LYS HA 2 87 LYS QG . . 1.800 2.774 2.394 3.372 1.572 2 8 [*+**-***] 1
396 2 87 LYS HA 2 88 GLN H . . 1.800 3.308 2.127 3.556 1.756 6 7 "[ ****+*-]" 1
397 2 87 LYS QB 2 87 LYS QG . . 1.800 2.106 2.104 2.107 0.307 6 0 "[ . ]" 1
398 2 87 LYS QB 2 88 GLN H . . 1.800 3.260 2.613 3.772 1.972 8 8 [*****-*+] 1
399 2 87 LYS QG 2 88 GLN H . . 1.800 3.387 2.449 4.265 2.465 4 8 [*-*+****] 1
400 2 88 GLN H 2 89 VAL H . . 1.800 2.736 2.271 4.596 2.796 2 7 "[*+-** **]" 1
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