NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
655287 |
7l54   |
30829 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_7l54
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 274
_Distance_constraint_stats_list.Viol_count 540
_Distance_constraint_stats_list.Viol_total 3354.334
_Distance_constraint_stats_list.Viol_max 2.324
_Distance_constraint_stats_list.Viol_rms 0.1523
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0306
_Distance_constraint_stats_list.Viol_average_violations_only 0.3106
_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 GLY 0.092 0.044 20 0 "[ . 1 . 2]"
1 2 PHE 19.121 1.727 11 8 "[ * .** -1+* . **2]"
1 3 CYS 2.787 1.162 11 1 "[ . 1+ . 2]"
1 4 TRP 36.274 1.727 11 19 "[****** ***+*****-***]"
1 5 HIS 26.154 1.600 17 19 "[****** *********+***]"
1 6 HIS 0.397 0.196 5 0 "[ . 1 . 2]"
1 7 SER 0.379 0.195 5 0 "[ . 1 . 2]"
1 8 CYS 0.123 0.123 6 0 "[ . 1 . 2]"
1 9 VAL 13.814 1.494 11 8 "[ * .** 1+* . *-*2]"
1 10 PRO 0.483 0.135 6 0 "[ . 1 . 2]"
1 11 SER 0.513 0.135 6 0 "[ . 1 . 2]"
1 12 GLY 1.222 0.110 12 0 "[ . 1 . 2]"
1 13 THR 33.295 2.324 1 11 "[+ * * ***** .* -*]"
1 14 CYS 4.299 0.599 3 3 "[ + - 1 * . 2]"
1 15 ALA 6.140 1.192 2 5 "[*+* - 1 * . 2]"
1 16 ASP 0.802 0.327 9 0 "[ . 1 . 2]"
1 17 PHE 10.976 1.036 4 5 "[ * +. - 1 * *2]"
1 18 PRO 4.476 0.655 2 2 "[ + . - 1 . 2]"
1 19 TRP 10.625 1.741 6 3 "[ .+ -* . 2]"
1 20 PRO 10.649 1.741 6 3 "[ .+ ** . 2]"
1 21 LEU 6.320 0.978 4 5 "[ +.* ** . -2]"
1 22 GLY 5.052 0.563 7 2 "[ . + 1 - . 2]"
1 23 HIS 6.062 0.563 7 2 "[ . + 1 - . 2]"
1 24 GLN 5.971 1.036 4 2 "[ +. 1 - 2]"
1 25 CYS 24.327 0.958 8 18 "[**-****+**** ***** *]"
1 26 PHE 80.879 2.324 1 20 [+**************-****]
1 27 PRO 20.933 0.649 15 9 "[ * . * 1* +-****]"
1 28 ASP 0.001 0.001 20 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 PHE HA 1 3 CYS H 3.160 . 3.160 2.396 2.194 2.703 . 0 0 "[ . 1 . 2]" 1
2 1 2 PHE HB3 1 3 CYS H 4.190 . 4.190 3.752 2.863 4.036 . 0 0 "[ . 1 . 2]" 1
3 1 4 TRP H 1 4 TRP QB . . 3.630 2.968 2.479 3.250 . 0 0 "[ . 1 . 2]" 1
4 1 4 TRP QB 1 5 HIS H . . 3.960 3.023 2.494 3.957 . 0 0 "[ . 1 . 2]" 1
5 1 7 SER H 1 7 SER HB3 3.830 . 3.830 3.277 2.541 3.767 . 0 0 "[ . 1 . 2]" 1
6 1 7 SER H 1 7 SER HB2 3.830 . 3.830 2.809 2.507 3.845 0.015 11 0 "[ . 1 . 2]" 1
7 1 8 CYS H 1 8 CYS QB 3.200 . 3.200 2.503 2.322 2.821 . 0 0 "[ . 1 . 2]" 1
8 1 7 SER HA 1 8 CYS H 2.910 . 2.910 2.190 2.088 2.497 . 0 0 "[ . 1 . 2]" 1
9 1 7 SER HB3 1 8 CYS H 4.620 . 4.620 3.891 3.152 4.414 . 0 0 "[ . 1 . 2]" 1
10 1 7 SER HB2 1 8 CYS H 4.620 . 4.620 4.210 3.045 4.542 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS HA 1 4 TRP H 3.390 . 3.390 2.125 2.076 2.242 . 0 0 "[ . 1 . 2]" 1
12 1 9 VAL HA 1 10 PRO HD3 3.200 . 3.200 2.117 1.835 2.490 . 0 0 "[ . 1 . 2]" 1
13 1 9 VAL HA 1 10 PRO HD2 3.200 . 3.200 2.438 2.040 3.127 . 0 0 "[ . 1 . 2]" 1
14 1 10 PRO HA 1 11 SER H 2.920 . 2.920 2.279 2.151 2.507 . 0 0 "[ . 1 . 2]" 1
15 1 11 SER H 1 11 SER HB2 3.710 . 3.710 2.632 2.414 3.479 . 0 0 "[ . 1 . 2]" 1
16 1 10 PRO HB3 1 11 SER H 3.950 . 3.950 3.358 2.902 3.808 . 0 0 "[ . 1 . 2]" 1
17 1 10 PRO HB2 1 11 SER H 3.950 . 3.950 3.102 2.330 3.725 . 0 0 "[ . 1 . 2]" 1
18 1 11 SER HB2 1 12 GLY H 4.690 . 4.690 4.137 3.305 4.433 . 0 0 "[ . 1 . 2]" 1
19 1 11 SER HA 1 12 GLY H 3.140 . 3.140 2.251 2.147 3.189 0.049 2 0 "[ . 1 . 2]" 1
20 1 13 THR H 1 13 THR MG 4.540 . 4.540 3.260 2.008 3.822 . 0 0 "[ . 1 . 2]" 1
21 1 14 CYS H 1 14 CYS HB3 3.970 . 3.970 3.408 2.477 3.814 . 0 0 "[ . 1 . 2]" 1
22 1 14 CYS H 1 14 CYS HB2 3.970 . 3.970 2.723 2.431 3.322 . 0 0 "[ . 1 . 2]" 1
23 1 13 THR MG 1 14 CYS H 3.620 . 3.620 3.531 2.877 4.219 0.599 3 3 "[ + - 1 * . 2]" 1
24 1 13 THR HB 1 14 CYS H 4.860 . 4.860 4.339 4.191 4.466 . 0 0 "[ . 1 . 2]" 1
25 1 13 THR HA 1 14 CYS H 3.520 . 3.520 2.094 1.974 2.357 . 0 0 "[ . 1 . 2]" 1
26 1 15 ALA H 1 15 ALA MB 3.650 . 3.650 2.608 2.298 2.789 . 0 0 "[ . 1 . 2]" 1
27 1 14 CYS HB2 1 15 ALA H 4.680 . 4.680 4.331 4.101 4.486 . 0 0 "[ . 1 . 2]" 1
28 1 14 CYS HB3 1 15 ALA H 4.680 . 4.680 3.799 3.130 4.388 . 0 0 "[ . 1 . 2]" 1
29 1 16 ASP H 1 16 ASP HB3 3.900 . 3.900 2.837 2.697 2.969 . 0 0 "[ . 1 . 2]" 1
30 1 16 ASP H 1 16 ASP HB2 3.900 . 3.900 3.656 3.583 3.713 . 0 0 "[ . 1 . 2]" 1
31 1 15 ALA HA 1 16 ASP H 2.910 . 2.910 2.350 2.164 2.522 . 0 0 "[ . 1 . 2]" 1
32 1 15 ALA MB 1 16 ASP H 3.160 . 3.160 2.502 2.087 3.101 . 0 0 "[ . 1 . 2]" 1
33 1 17 PHE H 1 17 PHE HB3 3.990 . 3.990 3.721 3.594 3.878 . 0 0 "[ . 1 . 2]" 1
34 1 17 PHE H 1 17 PHE HB2 3.990 . 3.990 2.575 2.377 2.819 . 0 0 "[ . 1 . 2]" 1
35 1 16 ASP HB2 1 17 PHE H 5.190 . 5.190 3.172 2.862 3.780 . 0 0 "[ . 1 . 2]" 1
36 1 16 ASP HB3 1 17 PHE H 5.190 . 5.190 4.114 3.979 4.412 . 0 0 "[ . 1 . 2]" 1
37 1 16 ASP HA 1 17 PHE H 3.220 . 3.220 2.094 1.983 2.194 . 0 0 "[ . 1 . 2]" 1
38 1 16 ASP HA 1 17 PHE QD 4.740 . 4.740 3.480 3.006 4.356 . 0 0 "[ . 1 . 2]" 1
39 1 17 PHE HA 1 17 PHE QD 3.540 . 3.540 3.022 2.539 3.236 . 0 0 "[ . 1 . 2]" 1
40 1 17 PHE HA 1 18 PRO HD3 3.660 . 3.660 2.426 1.954 3.034 . 0 0 "[ . 1 . 2]" 1
41 1 17 PHE HA 1 18 PRO HD2 3.660 . 3.660 2.418 2.018 3.020 . 0 0 "[ . 1 . 2]" 1
42 1 19 TRP HB2 1 19 TRP HE3 4.020 . 4.020 2.983 2.428 4.013 . 0 0 "[ . 1 . 2]" 1
43 1 19 TRP HB3 1 19 TRP HE3 4.020 . 4.020 3.453 2.385 4.084 0.064 5 0 "[ . 1 . 2]" 1
44 1 19 TRP HA 1 19 TRP HE3 5.210 . 5.210 4.108 3.139 5.071 . 0 0 "[ . 1 . 2]" 1
45 1 19 TRP HA 1 19 TRP HD1 3.730 . 3.730 3.423 2.689 3.885 0.155 1 0 "[ . 1 . 2]" 1
46 1 19 TRP HA 1 20 PRO HA 3.230 . 3.230 2.205 1.773 3.371 0.141 6 0 "[ . 1 . 2]" 1
47 1 19 TRP HA 1 20 PRO QD 4.600 . 4.600 4.062 3.935 4.367 . 0 0 "[ . 1 . 2]" 1
48 1 23 HIS QB 1 23 HIS HD2 3.370 . 3.370 2.852 2.728 3.148 . 0 0 "[ . 1 . 2]" 1
49 1 23 HIS HA 1 23 HIS HD2 4.220 . 4.220 3.011 2.325 3.607 . 0 0 "[ . 1 . 2]" 1
50 1 23 HIS HD2 1 24 GLN H 5.460 . 5.460 4.243 3.572 5.493 0.033 18 0 "[ . 1 . 2]" 1
51 1 23 HIS HA 1 24 GLN H 3.180 . 3.180 2.129 1.968 2.342 . 0 0 "[ . 1 . 2]" 1
52 1 24 GLN H 1 24 GLN HB2 4.190 . 4.190 2.655 2.421 3.340 . 0 0 "[ . 1 . 2]" 1
53 1 25 CYS H 1 25 CYS QB 3.330 . 3.330 2.555 2.365 2.777 . 0 0 "[ . 1 . 2]" 1
54 1 24 GLN HA 1 25 CYS H 3.050 . 3.050 2.141 2.011 2.339 . 0 0 "[ . 1 . 2]" 1
55 1 24 GLN QG 1 25 CYS H . . 4.600 4.214 2.506 4.745 0.145 13 0 "[ . 1 . 2]" 1
56 1 26 PHE H 1 26 PHE HB2 4.070 . 4.070 2.576 2.405 2.741 . 0 0 "[ . 1 . 2]" 1
57 1 26 PHE H 1 26 PHE HB3 4.070 . 4.070 3.704 3.590 3.815 . 0 0 "[ . 1 . 2]" 1
58 1 25 CYS QB 1 26 PHE H 3.420 . 3.420 3.516 2.766 3.960 0.540 1 3 "[+ - * 1 . 2]" 1
59 1 25 CYS HA 1 26 PHE H 3.290 . 3.290 2.118 1.994 2.223 . 0 0 "[ . 1 . 2]" 1
60 1 14 CYS HA 1 26 PHE H 3.970 . 3.970 3.224 2.419 3.860 . 0 0 "[ . 1 . 2]" 1
61 1 25 CYS HA 1 26 PHE QD 4.480 . 4.480 3.903 3.540 4.293 . 0 0 "[ . 1 . 2]" 1
62 1 14 CYS HA 1 25 CYS HA 3.570 . 3.570 1.951 1.799 2.278 . 0 0 "[ . 1 . 2]" 1
63 1 26 PHE HA 1 27 PRO HD3 3.290 . 3.290 2.230 1.993 2.564 . 0 0 "[ . 1 . 2]" 1
64 1 26 PHE HA 1 27 PRO HD2 3.290 . 3.290 2.417 2.021 2.795 . 0 0 "[ . 1 . 2]" 1
65 1 28 ASP H 1 28 ASP QB 3.130 . 3.130 2.628 2.419 3.064 . 0 0 "[ . 1 . 2]" 1
66 1 27 PRO HB2 1 28 ASP H 4.350 . 4.350 3.017 2.303 3.787 . 0 0 "[ . 1 . 2]" 1
67 1 27 PRO HG2 1 28 ASP H 4.620 . 4.620 3.687 2.525 4.215 . 0 0 "[ . 1 . 2]" 1
68 1 27 PRO HG3 1 28 ASP H 4.620 . 4.620 4.366 3.967 4.619 . 0 0 "[ . 1 . 2]" 1
69 1 27 PRO HB3 1 28 ASP H 4.350 . 4.350 4.120 3.760 4.351 0.001 20 0 "[ . 1 . 2]" 1
70 1 27 PRO HD2 1 28 ASP H 4.410 . 4.410 2.488 2.185 2.817 . 0 0 "[ . 1 . 2]" 1
71 1 27 PRO HD3 1 28 ASP H 4.410 . 4.410 3.753 3.380 4.065 . 0 0 "[ . 1 . 2]" 1
72 1 1 GLY HA3 1 9 VAL H 5.500 . 5.500 4.911 4.448 5.544 0.044 20 0 "[ . 1 . 2]" 1
73 1 1 GLY HA3 1 11 SER H 5.500 . 5.500 3.429 2.552 4.056 . 0 0 "[ . 1 . 2]" 1
74 1 4 TRP HA 1 5 HIS H 3.030 . 3.030 2.310 1.993 2.472 . 0 0 "[ . 1 . 2]" 1
75 1 2 PHE H 1 9 VAL HB 4.530 . 4.530 3.303 1.896 4.571 0.041 17 0 "[ . 1 . 2]" 1
76 1 1 GLY HA2 1 9 VAL H 5.500 . 5.500 5.037 4.727 5.525 0.025 17 0 "[ . 1 . 2]" 1
77 1 1 GLY HA2 1 11 SER H 5.500 . 5.500 4.804 3.666 5.355 . 0 0 "[ . 1 . 2]" 1
78 1 4 TRP HE3 1 5 HIS H 5.500 . 5.500 4.710 4.340 5.518 0.018 5 0 "[ . 1 . 2]" 1
79 1 3 CYS H 1 4 TRP H 5.390 . 5.390 4.121 3.640 4.422 . 0 0 "[ . 1 . 2]" 1
80 1 13 THR MG 1 26 PHE QD 3.450 . 3.450 2.992 1.929 4.841 1.391 1 5 "[+ . *** . -2]" 1
81 1 3 CYS HA 1 7 SER H 5.260 . 5.260 4.383 3.974 4.862 . 0 0 "[ . 1 . 2]" 1
82 1 7 SER H 1 8 CYS HA 5.500 . 5.500 4.707 4.495 4.832 . 0 0 "[ . 1 . 2]" 1
83 1 6 HIS H 1 7 SER H 3.600 . 3.600 2.636 2.572 2.849 . 0 0 "[ . 1 . 2]" 1
84 1 4 TRP H 1 7 SER H 4.730 . 4.730 2.959 2.763 3.409 . 0 0 "[ . 1 . 2]" 1
85 1 7 SER H 1 8 CYS H 4.780 . 4.780 4.166 3.880 4.352 . 0 0 "[ . 1 . 2]" 1
86 1 2 PHE H 1 9 VAL H 4.410 . 4.410 2.972 2.628 3.216 . 0 0 "[ . 1 . 2]" 1
87 1 17 PHE H 1 17 PHE QD 4.020 . 4.020 2.829 2.312 3.410 . 0 0 "[ . 1 . 2]" 1
88 1 26 PHE H 1 26 PHE QD 3.840 . 3.840 2.791 2.334 3.288 . 0 0 "[ . 1 . 2]" 1
89 1 17 PHE QD 1 24 GLN H 5.130 . 5.130 2.839 2.347 3.613 . 0 0 "[ . 1 . 2]" 1
90 1 12 GLY H 1 13 THR H 4.260 . 4.260 2.069 1.884 2.404 . 0 0 "[ . 1 . 2]" 1
91 1 21 LEU H 1 22 GLY H 4.210 . 4.210 2.573 2.026 2.881 . 0 0 "[ . 1 . 2]" 1
92 1 15 ALA H 1 24 GLN H 4.610 . 4.610 3.241 2.832 3.654 . 0 0 "[ . 1 . 2]" 1
93 1 13 THR H 1 14 CYS H 5.410 . 5.410 4.139 3.728 4.338 . 0 0 "[ . 1 . 2]" 1
94 1 17 PHE QD 1 18 PRO HD2 4.750 . 4.750 3.694 2.719 4.899 0.149 8 0 "[ . 1 . 2]" 1
95 1 17 PHE QD 1 18 PRO HD3 4.750 . 4.750 4.468 3.702 5.405 0.655 2 1 "[ + . 1 . 2]" 1
96 1 21 LEU H 1 21 LEU QD . . 4.040 2.822 1.902 3.631 . 0 0 "[ . 1 . 2]" 1
97 1 21 LEU H 1 21 LEU HB3 3.880 . 3.880 3.655 3.547 3.754 . 0 0 "[ . 1 . 2]" 1
98 1 21 LEU H 1 21 LEU HG 4.370 . 4.370 3.136 2.329 4.399 0.029 19 0 "[ . 1 . 2]" 1
99 1 21 LEU H 1 21 LEU HB2 3.880 . 3.880 2.478 2.300 2.589 . 0 0 "[ . 1 . 2]" 1
100 1 17 PHE HA 1 17 PHE QE 4.720 . 4.720 4.738 4.626 4.950 0.230 8 0 "[ . 1 . 2]" 1
101 1 15 ALA MB 1 17 PHE QD 3.970 . 3.970 3.692 3.302 4.137 0.167 5 0 "[ . 1 . 2]" 1
102 1 15 ALA MB 1 26 PHE QD 5.500 . 5.500 5.205 3.203 6.692 1.192 2 5 "[*+* - 1 * . 2]" 1
103 1 2 PHE HA 1 2 PHE QD 3.780 . 3.780 3.715 2.774 3.787 0.007 17 0 "[ . 1 . 2]" 1
104 1 15 ALA H 1 16 ASP H 5.500 . 5.500 4.328 4.095 4.494 . 0 0 "[ . 1 . 2]" 1
105 1 17 PHE H 1 24 GLN H 4.430 . 4.430 3.813 3.296 4.436 0.006 14 0 "[ . 1 . 2]" 1
106 1 2 PHE QD 1 3 CYS H 4.140 . 4.140 3.436 2.778 4.169 0.029 8 0 "[ . 1 . 2]" 1
107 1 15 ALA MB 1 24 GLN H 5.330 . 5.330 4.273 3.687 4.600 . 0 0 "[ . 1 . 2]" 1
108 1 17 PHE QD 1 21 LEU QD 4.160 . 4.160 3.137 2.412 3.672 . 0 0 "[ . 1 . 2]" 1
109 1 17 PHE QE 1 21 LEU QD . . 4.480 4.298 3.606 5.034 0.554 19 1 "[ . 1 . +2]" 1
110 1 2 PHE QD 1 9 VAL HB 4.670 . 4.670 4.345 3.152 6.043 1.373 19 7 "[ * .** 1** . -+2]" 1
111 1 13 THR MG 1 26 PHE QE 3.940 . 3.940 4.089 3.014 6.264 2.324 1 5 "[+ . **- . *2]" 1
112 1 9 VAL H 1 9 VAL HB 3.720 . 3.720 2.834 2.415 3.743 0.023 6 0 "[ . 1 . 2]" 1
113 1 2 PHE QD 1 9 VAL H 5.500 . 5.500 4.524 3.675 5.640 0.140 11 0 "[ . 1 . 2]" 1
114 1 19 TRP HD1 1 20 PRO HB2 5.500 . 5.500 4.523 4.189 5.086 . 0 0 "[ . 1 . 2]" 1
115 1 17 PHE QE 1 24 GLN QG . . 4.340 3.550 2.558 4.016 . 0 0 "[ . 1 . 2]" 1
116 1 17 PHE QD 1 24 GLN QG . . 3.770 2.895 2.042 4.806 1.036 4 2 "[ +. 1 - 2]" 1
117 1 17 PHE QE 1 24 GLN HB2 3.990 . 3.990 2.534 1.962 4.258 0.268 14 0 "[ . 1 . 2]" 1
118 1 19 TRP HA 1 22 GLY H 5.500 . 5.500 4.122 2.500 5.765 0.265 10 0 "[ . 1 . 2]" 1
119 1 13 THR HB 1 26 PHE QD 4.730 . 4.730 3.650 2.086 5.390 0.660 12 2 "[ - . 1 + . 2]" 1
120 1 26 PHE QD 1 27 PRO HD3 4.320 . 4.320 4.667 4.013 4.969 0.649 15 7 "[ * . * 1* +- **2]" 1
121 1 26 PHE QD 1 27 PRO HD2 4.320 . 4.320 4.298 3.692 4.909 0.589 20 1 "[ . 1 . +]" 1
122 1 4 TRP HA 1 4 TRP HD1 4.140 . 4.140 3.904 2.344 4.303 0.163 1 0 "[ . 1 . 2]" 1
123 1 15 ALA H 1 25 CYS HA 4.130 . 4.130 3.462 2.877 3.780 . 0 0 "[ . 1 . 2]" 1
124 1 23 HIS QB 1 24 GLN H 3.860 . 3.860 3.643 3.188 3.913 0.053 2 0 "[ . 1 . 2]" 1
125 1 13 THR HA 1 13 THR MG 3.290 . 3.290 2.637 2.273 3.244 . 0 0 "[ . 1 . 2]" 1
126 1 19 TRP HA 1 21 LEU H 3.790 . 3.790 2.908 1.944 3.919 0.129 11 0 "[ . 1 . 2]" 1
127 1 21 LEU HA 1 21 LEU QD . . 3.180 2.348 1.979 3.049 . 0 0 "[ . 1 . 2]" 1
128 1 22 GLY HA3 1 23 HIS QB 4.580 . 4.580 4.265 3.827 4.596 0.016 19 0 "[ . 1 . 2]" 1
129 1 2 PHE QD 1 3 CYS HA 4.790 . 4.790 3.870 3.236 5.952 1.162 11 1 "[ . 1+ . 2]" 1
130 1 13 THR HB 1 26 PHE QE 5.160 . 5.160 5.535 4.155 7.228 2.068 3 9 "[* + * -* ** .* *]" 1
131 1 2 PHE QE 1 4 TRP QB 5.330 . 5.330 3.779 2.142 6.608 1.278 6 2 "[ .+ 1- . 2]" 1
132 1 6 HIS HB2 1 7 SER H 4.590 . 4.590 4.210 3.609 4.617 0.027 11 0 "[ . 1 . 2]" 1
133 1 6 HIS HB3 1 7 SER H 4.590 . 4.590 4.248 3.906 4.446 . 0 0 "[ . 1 . 2]" 1
134 1 11 SER HB3 1 12 GLY H 4.690 . 4.690 3.715 2.832 4.452 . 0 0 "[ . 1 . 2]" 1
135 1 11 SER H 1 11 SER HB3 3.710 . 3.710 3.370 2.363 3.598 . 0 0 "[ . 1 . 2]" 1
136 1 6 HIS HA 1 6 HIS HD2 4.330 . 4.330 3.107 2.554 4.111 . 0 0 "[ . 1 . 2]" 1
137 1 23 HIS H 1 23 HIS QB 3.170 . 3.170 2.414 2.270 2.712 . 0 0 "[ . 1 . 2]" 1
138 1 19 TRP H 1 20 PRO QD 5.500 . 5.500 5.068 4.049 5.312 . 0 0 "[ . 1 . 2]" 1
139 1 4 TRP QB 1 7 SER H 5.500 . 5.500 4.777 4.158 4.955 . 0 0 "[ . 1 . 2]" 1
140 1 8 CYS HA 1 9 VAL H 3.080 . 3.080 2.075 2.007 2.159 . 0 0 "[ . 1 . 2]" 1
141 1 9 VAL H 1 9 VAL QG . . 3.380 2.245 1.884 2.799 . 0 0 "[ . 1 . 2]" 1
142 1 8 CYS QB 1 9 VAL H 3.780 . 3.780 3.373 3.016 3.903 0.123 6 0 "[ . 1 . 2]" 1
143 1 17 PHE H 1 23 HIS HA 3.900 . 3.900 3.099 2.421 3.481 . 0 0 "[ . 1 . 2]" 1
144 1 5 HIS H 1 5 HIS HD2 4.580 . 4.580 2.821 2.259 3.965 . 0 0 "[ . 1 . 2]" 1
145 1 4 TRP HD1 1 5 HIS HB3 5.500 . 5.500 5.425 3.884 5.653 0.153 17 0 "[ . 1 . 2]" 1
146 1 4 TRP HD1 1 5 HIS HB2 5.500 . 5.500 3.941 3.151 5.525 0.025 5 0 "[ . 1 . 2]" 1
147 1 5 HIS HD2 1 6 HIS H 5.500 . 5.500 5.009 4.416 5.529 0.029 7 0 "[ . 1 . 2]" 1
148 1 5 HIS HA 1 5 HIS HD2 4.640 . 4.640 3.333 2.621 4.191 . 0 0 "[ . 1 . 2]" 1
149 1 4 TRP HA 1 5 HIS HD2 5.190 . 5.190 4.162 2.843 5.293 0.103 7 0 "[ . 1 . 2]" 1
150 1 2 PHE HB2 1 3 CYS H 4.190 . 4.190 2.575 2.114 3.921 . 0 0 "[ . 1 . 2]" 1
151 1 2 PHE QD 1 9 VAL QG . . 3.800 3.313 2.868 3.768 . 0 0 "[ . 1 . 2]" 1
152 1 2 PHE QE 1 9 VAL QG . . 3.840 2.969 2.556 4.774 0.934 11 1 "[ . 1+ . 2]" 1
153 1 17 PHE QE 1 24 GLN HB3 3.990 . 3.990 3.344 1.983 3.980 . 0 0 "[ . 1 . 2]" 1
154 1 17 PHE QD 1 21 LEU HB3 4.600 . 4.600 3.973 2.782 5.032 0.432 16 0 "[ . 1 . 2]" 1
155 1 17 PHE QD 1 21 LEU HB2 4.600 . 4.600 4.054 3.605 4.564 . 0 0 "[ . 1 . 2]" 1
156 1 17 PHE HZ 1 24 GLN HB3 5.500 . 5.500 5.168 3.756 5.536 0.036 6 0 "[ . 1 . 2]" 1
157 1 17 PHE HZ 1 24 GLN HB2 5.500 . 5.500 4.601 4.004 5.552 0.052 15 0 "[ . 1 . 2]" 1
158 1 15 ALA MB 1 17 PHE HZ 3.600 . 3.600 3.095 2.406 3.568 . 0 0 "[ . 1 . 2]" 1
159 1 15 ALA MB 1 17 PHE QE 3.530 . 3.530 2.579 2.208 3.476 . 0 0 "[ . 1 . 2]" 1
160 1 2 PHE H 1 9 VAL QG . . 4.060 2.830 1.877 3.976 . 0 0 "[ . 1 . 2]" 1
161 1 17 PHE QE 1 23 HIS HA 5.500 . 5.500 5.222 4.549 5.846 0.346 2 0 "[ . 1 . 2]" 1
162 1 17 PHE QD 1 23 HIS HA 5.250 . 5.250 3.799 2.839 4.528 . 0 0 "[ . 1 . 2]" 1
163 1 17 PHE HB2 1 21 LEU QD 5.180 . 5.180 2.713 2.058 3.139 . 0 0 "[ . 1 . 2]" 1
164 1 17 PHE HB3 1 21 LEU QD 5.180 . 5.180 2.271 1.958 3.106 . 0 0 "[ . 1 . 2]" 1
165 1 17 PHE HB3 1 21 LEU HB3 4.390 . 4.390 3.764 3.005 4.427 0.037 6 0 "[ . 1 . 2]" 1
166 1 17 PHE HB2 1 21 LEU HB3 4.390 . 4.390 2.753 2.188 3.481 . 0 0 "[ . 1 . 2]" 1
167 1 17 PHE HB2 1 21 LEU HB2 4.390 . 4.390 2.221 1.835 2.643 . 0 0 "[ . 1 . 2]" 1
168 1 17 PHE HB3 1 21 LEU HB2 4.390 . 4.390 2.787 2.233 3.136 . 0 0 "[ . 1 . 2]" 1
169 1 24 GLN H 1 24 GLN HB3 4.190 . 4.190 3.514 2.757 3.829 . 0 0 "[ . 1 . 2]" 1
170 1 26 PHE HA 1 26 PHE QD 3.550 . 3.550 2.835 2.660 3.078 . 0 0 "[ . 1 . 2]" 1
171 1 25 CYS QB 1 26 PHE QD 4.920 . 4.920 5.239 4.965 5.483 0.563 5 2 "[ + 1 .- 2]" 1
172 1 9 VAL QG 1 26 PHE QD . . 3.600 2.740 2.016 4.266 0.666 17 1 "[ . 1 . + 2]" 1
173 1 26 PHE HA 1 26 PHE QE 4.990 . 4.990 4.659 4.550 4.780 . 0 0 "[ . 1 . 2]" 1
174 1 9 VAL QG 1 10 PRO HD2 4.900 . 4.900 2.780 2.079 3.797 . 0 0 "[ . 1 . 2]" 1
175 1 9 VAL QG 1 10 PRO HD3 4.900 . 4.900 3.440 3.125 3.846 . 0 0 "[ . 1 . 2]" 1
176 1 14 CYS H 1 15 ALA H 4.660 . 4.660 4.135 3.770 4.502 . 0 0 "[ . 1 . 2]" 1
177 1 12 GLY H 1 13 THR MG 5.500 . 5.500 4.780 3.245 5.544 0.044 17 0 "[ . 1 . 2]" 1
178 1 12 GLY H 1 14 CYS H 5.500 . 5.500 5.555 5.508 5.610 0.110 12 0 "[ . 1 . 2]" 1
179 1 16 ASP HA 1 24 GLN H 4.070 . 4.070 3.115 2.449 3.832 . 0 0 "[ . 1 . 2]" 1
180 1 4 TRP HD1 1 5 HIS H 5.500 . 5.500 4.560 1.787 5.124 . 0 0 "[ . 1 . 2]" 1
181 1 13 THR MG 1 26 PHE H 4.790 . 4.790 3.973 2.543 4.949 0.159 9 0 "[ . 1 . 2]" 1
182 1 16 ASP HA 1 23 HIS HD2 4.350 . 4.350 3.285 2.205 4.367 0.017 19 0 "[ . 1 . 2]" 1
183 1 2 PHE QD 1 4 TRP HA 5.210 . 5.210 4.917 4.160 6.937 1.727 11 1 "[ . 1+ . 2]" 1
184 1 9 VAL QG 1 26 PHE QE . . 3.890 3.201 2.668 4.985 1.095 17 1 "[ . 1 . + 2]" 1
185 1 16 ASP HA 1 23 HIS HA 4.830 . 4.830 2.109 1.864 2.559 . 0 0 "[ . 1 . 2]" 1
186 1 4 TRP HZ3 1 5 HIS HD2 5.500 . 5.500 4.423 3.932 5.583 0.083 7 0 "[ . 1 . 2]" 1
187 1 4 TRP HH2 1 5 HIS HD2 5.500 . 5.500 5.324 4.386 5.533 0.033 14 0 "[ . 1 . 2]" 1
188 1 4 TRP HD1 1 5 HIS HD2 5.500 . 5.500 4.800 4.196 5.421 . 0 0 "[ . 1 . 2]" 1
189 1 4 TRP HZ2 1 5 HIS HD2 5.500 . 5.500 5.315 3.820 5.555 0.055 5 0 "[ . 1 . 2]" 1
190 1 4 TRP HZ3 1 5 HIS HE1 5.500 . 5.500 5.196 4.317 5.589 0.089 1 0 "[ . 1 . 2]" 1
191 1 4 TRP HH2 1 5 HIS HE1 5.500 . 5.500 4.865 3.766 5.247 . 0 0 "[ . 1 . 2]" 1
192 1 4 TRP HZ2 1 5 HIS HE1 5.500 . 5.500 5.282 3.014 5.557 0.057 20 0 "[ . 1 . 2]" 1
193 1 4 TRP H 1 9 VAL H 5.230 . 5.230 4.510 3.719 5.073 . 0 0 "[ . 1 . 2]" 1
194 1 6 HIS H 1 7 SER HA 5.490 . 5.490 5.225 5.179 5.279 . 0 0 "[ . 1 . 2]" 1
195 1 5 HIS H 1 7 SER H 5.310 . 5.310 4.093 3.916 4.189 . 0 0 "[ . 1 . 2]" 1
196 1 6 HIS H 1 6 HIS HD2 5.360 . 5.360 4.285 3.319 5.022 . 0 0 "[ . 1 . 2]" 1
197 1 2 PHE H 1 2 PHE QD 4.640 . 4.640 3.117 2.755 3.523 . 0 0 "[ . 1 . 2]" 1
198 1 20 PRO QD 1 21 LEU H 3.870 . 3.870 3.271 2.756 4.838 0.968 10 3 "[ .- +* . 2]" 1
199 1 19 TRP HD1 1 20 PRO HA 3.650 . 3.650 3.018 2.015 3.801 0.151 6 0 "[ . 1 . 2]" 1
200 1 19 TRP HD1 1 20 PRO QD 4.900 . 4.900 4.063 2.669 5.221 0.321 2 0 "[ . 1 . 2]" 1
201 1 19 TRP HD1 1 20 PRO HB3 5.500 . 5.500 3.299 2.553 5.306 . 0 0 "[ . 1 . 2]" 1
202 1 19 TRP HD1 1 20 PRO HG2 5.500 . 5.500 5.181 4.250 5.600 0.100 2 0 "[ . 1 . 2]" 1
203 1 19 TRP HD1 1 20 PRO HG3 5.500 . 5.500 4.312 2.884 5.279 . 0 0 "[ . 1 . 2]" 1
204 1 17 PHE QE 1 24 GLN HA 5.330 . 5.330 5.001 4.452 5.267 . 0 0 "[ . 1 . 2]" 1
205 1 25 CYS QB 1 26 PHE QE 5.500 . 5.500 6.135 5.765 6.458 0.958 8 16 "[ - ****+**** ***** *]" 1
206 1 22 GLY HA2 1 23 HIS QB 4.580 . 4.580 4.612 4.271 5.143 0.563 7 2 "[ . + 1 - . 2]" 1
207 1 16 ASP HA 1 23 HIS QB 4.060 . 4.060 3.769 3.235 4.387 0.327 9 0 "[ . 1 . 2]" 1
208 1 4 TRP HA 1 5 HIS HA 4.630 . 4.630 4.471 4.158 4.571 . 0 0 "[ . 1 . 2]" 1
209 1 9 VAL QG 1 13 THR MG . . 3.270 2.477 1.856 4.764 1.494 11 1 "[ . 1+ . 2]" 1
210 1 1 GLY QA 1 2 PHE QD 4.100 . 4.100 3.012 2.656 3.655 . 0 0 "[ . 1 . 2]" 1
211 1 1 GLY QA 1 11 SER HA 4.380 . 4.380 2.932 2.141 3.377 . 0 0 "[ . 1 . 2]" 1
212 1 2 PHE H 1 2 PHE QB 3.550 . 3.550 3.257 2.813 3.367 . 0 0 "[ . 1 . 2]" 1
213 1 2 PHE QB 1 3 CYS H 3.630 . 3.630 2.485 2.100 2.948 . 0 0 "[ . 1 . 2]" 1
214 1 2 PHE QD 1 4 TRP QB 3.730 . 3.730 3.069 2.194 4.941 1.211 6 3 "[ .+ -1* . 2]" 1
215 1 2 PHE QE 1 26 PHE QB 5.340 . 5.340 3.900 2.376 5.508 0.168 6 0 "[ . 1 . 2]" 1
216 1 3 CYS H 1 3 CYS QB 3.490 . 3.490 2.598 2.451 2.770 . 0 0 "[ . 1 . 2]" 1
217 1 3 CYS HA 1 9 VAL QG 5.440 . 5.440 4.079 3.566 5.140 . 0 0 "[ . 1 . 2]" 1
218 1 3 CYS QB 1 4 TRP H 3.620 . 3.620 3.522 2.982 3.953 0.333 9 0 "[ . 1 . 2]" 1
219 1 4 TRP QB 1 4 TRP HE3 3.460 . 3.460 2.432 2.326 2.798 . 0 0 "[ . 1 . 2]" 1
220 1 4 TRP QB 1 5 HIS HA 5.340 . 5.340 4.838 4.434 5.534 0.194 1 0 "[ . 1 . 2]" 1
221 1 4 TRP HD1 1 5 HIS QB 4.830 . 4.830 3.777 3.116 4.855 0.025 17 0 "[ . 1 . 2]" 1
222 1 4 TRP HE3 1 5 HIS QB 5.150 . 5.150 5.215 2.731 5.805 0.655 14 2 "[ . 1 +. - 2]" 1
223 1 4 TRP HZ3 1 5 HIS QB 5.340 . 5.340 6.197 3.248 6.940 1.600 17 19 "[****** *****-***+***]" 1
224 1 5 HIS QB 1 7 SER H 4.550 . 4.550 3.409 3.046 4.745 0.195 5 0 "[ . 1 . 2]" 1
225 1 5 HIS QB 1 6 HIS H 3.800 . 3.800 3.763 3.685 3.996 0.196 5 0 "[ . 1 . 2]" 1
226 1 6 HIS H 1 6 HIS QB 3.520 . 3.520 3.225 2.971 3.436 . 0 0 "[ . 1 . 2]" 1
227 1 6 HIS QB 1 7 SER QB 5.180 . 5.180 4.674 4.181 5.115 . 0 0 "[ . 1 . 2]" 1
228 1 7 SER H 1 7 SER QB 3.150 . 3.150 2.551 2.364 3.255 0.105 11 0 "[ . 1 . 2]" 1
229 1 7 SER QB 1 8 CYS H 4.030 . 4.030 3.550 2.948 3.987 . 0 0 "[ . 1 . 2]" 1
230 1 8 CYS HA 1 9 VAL QG 5.440 . 5.440 3.546 3.359 3.715 . 0 0 "[ . 1 . 2]" 1
231 1 9 VAL H 1 10 PRO QD 4.970 . 4.970 4.137 3.700 4.371 . 0 0 "[ . 1 . 2]" 1
232 1 9 VAL HA 1 10 PRO QG 4.500 . 4.500 3.829 3.525 3.957 . 0 0 "[ . 1 . 2]" 1
233 1 9 VAL QG 1 10 PRO QD 3.310 . 3.310 2.628 2.062 3.328 0.018 6 0 "[ . 1 . 2]" 1
234 1 9 VAL QG 1 13 THR H 5.410 . 5.410 4.245 3.540 5.548 0.138 11 0 "[ . 1 . 2]" 1
235 1 9 VAL QG 1 13 THR HB 5.440 . 5.440 3.228 2.000 4.812 . 0 0 "[ . 1 . 2]" 1
236 1 9 VAL QG 1 26 PHE QB 4.580 . 4.580 2.837 2.399 3.806 . 0 0 "[ . 1 . 2]" 1
237 1 9 VAL QG 1 26 PHE HZ 5.440 . 5.440 4.120 2.802 6.167 0.727 17 1 "[ . 1 . + 2]" 1
238 1 10 PRO QB 1 11 SER H 3.420 . 3.420 2.807 2.294 3.175 . 0 0 "[ . 1 . 2]" 1
239 1 10 PRO QB 1 11 SER QB 4.770 . 4.770 4.421 3.714 4.875 0.105 20 0 "[ . 1 . 2]" 1
240 1 10 PRO QG 1 11 SER H 4.560 . 4.560 4.432 3.894 4.695 0.135 6 0 "[ . 1 . 2]" 1
241 1 11 SER H 1 11 SER QB 3.230 . 3.230 2.458 2.182 2.694 . 0 0 "[ . 1 . 2]" 1
242 1 14 CYS QB 1 15 ALA H 4.010 . 4.010 3.549 3.044 3.950 . 0 0 "[ . 1 . 2]" 1
243 1 16 ASP H 1 16 ASP QB 3.170 . 3.170 2.744 2.624 2.857 . 0 0 "[ . 1 . 2]" 1
244 1 16 ASP QB 1 17 PHE H 4.340 . 4.340 3.069 2.804 3.576 . 0 0 "[ . 1 . 2]" 1
245 1 17 PHE H 1 17 PHE QB 3.340 . 3.340 2.530 2.345 2.755 . 0 0 "[ . 1 . 2]" 1
246 1 17 PHE H 1 18 PRO QD 4.490 . 4.490 4.013 3.140 4.409 . 0 0 "[ . 1 . 2]" 1
247 1 17 PHE H 1 21 LEU QB 5.120 . 5.120 3.817 3.261 4.131 . 0 0 "[ . 1 . 2]" 1
248 1 17 PHE HA 1 18 PRO QD 3.060 . 3.060 2.092 1.896 2.260 . 0 0 "[ . 1 . 2]" 1
249 1 17 PHE QB 1 18 PRO QD 4.280 . 4.280 2.782 2.010 3.762 . 0 0 "[ . 1 . 2]" 1
250 1 17 PHE QB 1 21 LEU HA 5.340 . 5.340 4.556 4.309 4.941 . 0 0 "[ . 1 . 2]" 1
251 1 17 PHE QB 1 21 LEU QB 3.220 . 3.220 2.003 1.804 2.253 . 0 0 "[ . 1 . 2]" 1
252 1 17 PHE QB 1 21 LEU QD 3.700 . 3.700 2.137 1.820 2.646 . 0 0 "[ . 1 . 2]" 1
253 1 17 PHE QD 1 18 PRO QD 3.900 . 3.900 3.475 2.686 4.422 0.522 8 1 "[ . + 1 . 2]" 1
254 1 17 PHE QD 1 21 LEU QB 3.870 . 3.870 3.540 2.696 4.115 0.245 16 0 "[ . 1 . 2]" 1
255 1 17 PHE QD 1 24 GLN QB 3.550 . 3.550 2.492 2.087 3.372 . 0 0 "[ . 1 . 2]" 1
256 1 17 PHE QE 1 24 GLN QB 3.460 . 3.460 2.231 1.951 2.690 . 0 0 "[ . 1 . 2]" 1
257 1 17 PHE HZ 1 24 GLN QB 4.700 . 4.700 4.161 3.690 4.486 . 0 0 "[ . 1 . 2]" 1
258 1 19 TRP QB 1 19 TRP HD1 3.210 . 3.210 2.672 2.507 2.865 . 0 0 "[ . 1 . 2]" 1
259 1 19 TRP QB 1 19 TRP HE3 3.300 . 3.300 2.435 2.363 2.559 . 0 0 "[ . 1 . 2]" 1
260 1 19 TRP HD1 1 20 PRO QB 4.800 . 4.800 3.147 2.532 4.538 . 0 0 "[ . 1 . 2]" 1
261 1 19 TRP HE1 1 20 PRO QB 5.050 . 5.050 3.765 2.677 6.791 1.741 6 3 "[ .+ -* . 2]" 1
262 1 20 PRO QD 1 21 LEU QD 5.440 . 5.440 2.971 1.883 5.337 . 0 0 "[ . 1 . 2]" 1
263 1 21 LEU QB 1 21 LEU QD 2.840 . 2.840 1.948 1.894 2.075 . 0 0 "[ . 1 . 2]" 1
264 1 21 LEU QD 1 24 GLN QG 4.710 . 4.710 3.186 2.047 5.688 0.978 4 1 "[ +. 1 . 2]" 1
265 1 22 GLY QA 1 23 HIS H 3.120 . 3.120 2.190 2.101 2.434 . 0 0 "[ . 1 . 2]" 1
266 1 22 GLY QA 1 23 HIS QB 3.870 . 3.870 3.925 3.577 4.178 0.308 12 0 "[ . 1 . 2]" 1
267 1 24 GLN H 1 24 GLN QB 3.670 . 3.670 2.511 2.388 2.718 . 0 0 "[ . 1 . 2]" 1
268 1 24 GLN H 1 24 GLN QG 4.040 . 4.040 3.111 2.442 4.222 0.182 14 0 "[ . 1 . 2]" 1
269 1 24 GLN QB 1 25 CYS H 3.680 . 3.680 3.325 2.733 3.803 0.123 16 0 "[ . 1 . 2]" 1
270 1 26 PHE QD 1 27 PRO QD 3.680 . 3.680 3.950 3.412 4.292 0.612 19 3 "[ . 1 . - +*]" 1
271 1 26 PHE QE 1 27 PRO QD 5.350 . 5.350 5.593 5.208 5.796 0.446 18 0 "[ . 1 . 2]" 1
272 1 27 PRO QB 1 28 ASP H 3.580 . 3.580 2.933 2.284 3.563 . 0 0 "[ . 1 . 2]" 1
273 1 27 PRO QG 1 28 ASP H 4.030 . 4.030 3.471 2.498 3.899 . 0 0 "[ . 1 . 2]" 1
274 1 27 PRO QD 1 28 ASP H 3.760 . 3.760 2.454 2.160 2.768 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 19
_Distance_constraint_stats_list.Viol_count 51
_Distance_constraint_stats_list.Viol_total 117.150
_Distance_constraint_stats_list.Viol_max 2.129
_Distance_constraint_stats_list.Viol_rms 0.1483
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0154
_Distance_constraint_stats_list.Viol_average_violations_only 0.1149
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 PHE 0.367 0.060 18 0 "[ . 1 . 2]"
1 4 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 VAL 0.367 0.060 18 0 "[ . 1 . 2]"
1 13 THR 0.071 0.048 8 0 "[ . 1 . 2]"
1 15 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ASP 0.518 0.082 18 0 "[ . 1 . 2]"
1 17 PHE 0.249 0.062 18 0 "[ . 1 . 2]"
1 18 PRO 4.652 2.129 11 2 "[ .- 1+ . 2]"
1 21 LEU 4.652 2.129 11 2 "[ .- 1+ . 2]"
1 22 GLY 0.249 0.062 18 0 "[ . 1 . 2]"
1 24 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 PHE 0.071 0.048 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 PHE H 1 9 VAL O 2.300 . 2.300 2.226 1.839 2.360 0.060 18 0 "[ . 1 . 2]" 2
2 1 2 PHE N 1 9 VAL O 3.300 . 3.300 3.008 2.757 3.258 . 0 0 "[ . 1 . 2]" 2
3 1 4 TRP H 1 7 SER O 2.300 . 2.300 1.971 1.762 2.249 . 0 0 "[ . 1 . 2]" 2
4 1 4 TRP N 1 7 SER O 3.300 . 3.300 2.908 2.715 3.128 . 0 0 "[ . 1 . 2]" 2
5 1 4 TRP O 1 7 SER H 2.300 . 2.300 1.859 1.757 2.008 . 0 0 "[ . 1 . 2]" 2
6 1 4 TRP O 1 7 SER N 3.300 . 3.300 2.780 2.711 2.906 . 0 0 "[ . 1 . 2]" 2
7 1 2 PHE O 1 9 VAL H 2.300 . 2.300 1.855 1.707 2.236 . 0 0 "[ . 1 . 2]" 2
8 1 2 PHE O 1 9 VAL N 3.300 . 3.300 2.775 2.657 2.909 . 0 0 "[ . 1 . 2]" 2
9 1 15 ALA H 1 24 GLN O 2.300 . 2.300 1.969 1.786 2.135 . 0 0 "[ . 1 . 2]" 2
10 1 15 ALA N 1 24 GLN O 3.300 . 3.300 2.890 2.734 3.023 . 0 0 "[ . 1 . 2]" 2
11 1 16 ASP H 1 16 ASP OD2 2.300 . 2.300 2.314 2.070 2.382 0.082 18 0 "[ . 1 . 2]" 2
12 1 16 ASP N 1 16 ASP OD2 3.300 . 3.300 2.999 2.827 3.061 . 0 0 "[ . 1 . 2]" 2
13 1 18 PRO O 1 21 LEU H 2.300 . 2.300 2.366 1.911 4.429 2.129 11 2 "[ .- 1+ . 2]" 2
14 1 17 PHE O 1 22 GLY H 2.300 . 2.300 2.070 1.664 2.362 0.062 18 0 "[ . 1 . 2]" 2
15 1 17 PHE O 1 22 GLY N 3.300 . 3.300 2.871 2.641 3.103 . 0 0 "[ . 1 . 2]" 2
16 1 15 ALA O 1 24 GLN H 2.300 . 2.300 1.915 1.751 2.230 . 0 0 "[ . 1 . 2]" 2
17 1 15 ALA O 1 24 GLN N 3.300 . 3.300 2.848 2.713 3.015 . 0 0 "[ . 1 . 2]" 2
18 1 13 THR O 1 26 PHE H 2.300 . 2.300 1.996 1.742 2.348 0.048 8 0 "[ . 1 . 2]" 2
19 1 13 THR O 1 26 PHE N 3.300 . 3.300 2.933 2.712 3.287 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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