25-Dec-2004 01:40:28
LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University
___________________________________________________________________
CYANA 1.0.6 (gnu-lam)
Copyright (c) 2002 Peter Guntert
Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann
All rights reserved.
___________________________________________________________________
cyana> cyana> cyana> - at1g16640: read lib /s/src/cyana-1.0.6/lib/cyana.lib
Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types.
- at1g16640: read seq ./at1g16640.seq
Sequence file "./at1g16640.seq" read, 102 residues.
- at1g16640: peakcheck peaks=c13no,n15no,c13ar prot=at1g16640
------------------------------------------------------------
Peak list : c13no
Proton list: at1g16640
- peakcheck: read prot at1g16640 unknown=warn
Chemical shift list "at1g16640.prot" read, 1026 chemical shifts.
- peakcheck: read peaks c13no
*** WARNING: Inconsistent heavy atom assignment for peak 3294.
Peak list "c13no.peaks" read, 2620 peaks, 2174 assignments.
- peakcheck: atom shift unusual
Atom shift limit1 - limit2
CB ALA 2 60.732 14.500 24.200
CB THR 4 28.595 64.700 75.700
CG2 THR 4 63.231 17.500 25.700
CG1 VAL 7 63.555 15.300 26.200
CG2 VAL 7 60.965 15.300 26.200
HA GLN 8 6.213 3.150 5.830
CE MET 10 58.700 13.000 19.200
CG2 ILE 14 59.671 11.300 27.000
CD1 ILE 14 53.520 8.000 18.000
HA SER 18 5.980 3.570 5.900
CA SER 19 63.428 53.000 62.900
HG3 GLU- 23 1.195 1.480 2.790
CG2 ILE 24 57.728 11.300 27.000
CD1 ILE 24 52.549 8.000 18.000
CB ALA 34 62.260 14.500 24.200
CG2 ILE 38 59.671 11.300 27.000
CD1 ILE 38 54.491 8.000 18.000
CG2 THR 39 63.370 17.500 25.700
CG2 VAL 40 59.994 15.300 26.200
CB SER 46 23.416 58.300 70.000
CE3 TRP 50 123.763 117.630 121.930
NE1 TRP 50 132.237 126.260 132.070
HE3 TRP 50 8.136 6.660 7.950
CG2 THR 51 63.879 17.500 25.700
CG2 VAL 52 63.555 15.300 26.200
CE MET 54 58.700 13.000 19.200
N GLY 58 127.773 99.100 120.100
CG2 VAL 61 63.879 15.300 26.200
CG1 VAL 65 63.231 15.300 26.200
CG2 VAL 65 62.584 15.300 26.200
HA PHE 70 2.399 2.500 5.960
QD PHE 70 5.488 5.520 7.800
CA VAL 71 24.711 52.000 69.900
HA VAL 71 2.605 3.020 5.930
CG2 VAL 71 63.231 15.300 26.200
CG LYS+ 80 26.653 20.900 26.440
CG2 ILE 85 59.913 11.300 27.000
CD1 ILE 85 55.750 8.000 18.000
NE ARG+ 90 117.042 78.960 89.300
CB THR 91 29.243 64.700 75.700
CG2 THR 91 63.231 17.500 25.700
CG2 VAL 94 63.231 15.300 26.200
CG2 ILE 95 59.671 11.300 27.000
CD1 ILE 95 55.486 8.000 18.000
CG2 ILE 96 59.994 11.300 27.000
CD1 ILE 96 56.110 8.000 18.000
46 shifts outside expected range.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
HG2 MET 10 2.664 2.641 0.032 5
HA LYS+ 20 4.735 4.714 0.037 11
HB3 LEU 22 -0.481 -0.479 0.030 19
HN ILE 24 8.325 8.354 0.042 9
HN PHE 28 8.011 8.029 0.039 6
HB3 TYR 31 1.897 1.929 0.032 8
HN PHE 32 7.122 7.152 0.035 2
HD3 PRO 33 3.647 3.669 0.031 14
HD3 PRO 37 2.579 2.580 0.031 13
HN ASP- 41 8.958 8.919 0.045 8
HA LEU 42 5.334 5.365 0.033 15
HB3 LEU 42 1.187 1.209 0.033 15
HN LEU 43 9.254 9.305 0.058 10
QG1 VAL 61 0.745 0.725 0.033 22
HA TRP 67 4.398 4.428 0.032 9
HN GLU- 68 9.397 9.419 0.034 8
QG1 VAL 71 0.306 0.320 0.039 15
QD1 LEU 82 1.247 1.269 0.032 25
HA GLN 83 5.078 5.106 0.032 12
HN PHE 84 8.800 8.839 0.045 3
HB2 PHE 84 2.139 2.169 0.030 10
HN TYR 93 9.556 9.587 0.038 5
HB3 TYR 93 2.783 2.758 0.034 10
QD1 ILE 95 0.846 0.858 0.033 21
24 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
318 2 0.032 HB3 TYR 31
319 2 0.032 HB3 TYR 31
320 2 0.032 HB3 TYR 31
343 2 0.031 HA LEU 42
344 2 0.031 HA LEU 42
452 2 0.030 HA TRP 67
453 2 0.030 HA TRP 67
454 2 0.030 HA TRP 67
548 2 0.032 HA GLN 83
549 2 0.032 HA GLN 83
550 2 0.032 HA GLN 83
560 2 0.030 HB2 PHE 84
561 2 0.030 HB2 PHE 84
562 2 0.030 HB2 PHE 84
1001 2 0.032 HA GLN 83
1002 2 0.032 HA GLN 83
1051 1 -0.034 HB3 TYR 93
1053 1 -0.034 HB3 TYR 93
1139 1 -0.032 HG2 MET 10
1618 1 0.032 QD1 LEU 82
1791 1 0.042 HN ILE 24
1829 1 0.036 HN ILE 24
1834 1 0.036 HN ILE 24
1887 1 0.039 HN PHE 28
1924 2 0.032 HB3 TYR 31
1925 2 0.032 HB3 TYR 31
1993 1 0.035 HN PHE 32
2018 1 -0.031 HD3 PRO 37
2128 2 0.031 HA LEU 42
2132 1 -0.045 HN ASP- 41
2134 1 -0.045 HN ASP- 41
2143 1 -0.039 HN ASP- 41
2146 1 -0.045 HN ASP- 41
2148 1 0.052 HN LEU 43
2148 2 0.031 HA LEU 42
2149 2 0.031 HA LEU 42
2150 2 0.031 HA LEU 42
2152 2 0.031 HA LEU 42
2185 1 0.033 HA LEU 42
2205 1 0.039 HN LEU 43
2206 1 0.031 HN TYR 93
2213 1 0.052 HN LEU 43
2222 1 0.033 HA LEU 42
2252 1 0.045 HN LEU 43
2258 1 0.058 HN LEU 43
2262 1 0.052 HN LEU 43
2267 1 0.052 HN LEU 43
2353 1 -0.038 HN ASP- 41
2395 1 0.032 HA TRP 67
2432 1 -0.033 QG1 VAL 61
2678 1 -0.030 HB3 LEU 22
2727 2 0.030 HA TRP 67
2731 1 -0.037 HA LYS+ 20
2737 1 -0.037 HA LYS+ 20
2743 1 -0.037 HA LYS+ 20
2750 1 0.034 HN GLU- 68
2948 1 0.039 QG1 VAL 71
2994 2 0.032 HA GLN 83
2995 2 0.030 HB2 PHE 84
2996 2 0.030 HB2 PHE 84
2997 2 0.030 HB2 PHE 84
2998 1 0.039 HN PHE 84
2998 2 0.030 HB2 PHE 84
3001 1 0.045 HN PHE 84
3027 2 0.033 QD1 ILE 95
3101 1 -0.031 HN ASP- 41
3124 1 0.032 HN TYR 93
3128 1 0.049 HN LEU 43
3129 1 0.038 HN TYR 93
3141 1 0.033 HB3 LEU 42
3152 1 0.032 HN LEU 43
3359 1 0.031 HD3 PRO 33
72 deviations larger than tolerance.
------------------------------------------------------------
Peak list : n15no
Proton list: at1g16640
- peakcheck: read prot at1g16640 unknown=warn
Chemical shift list "at1g16640.prot" read, 1026 chemical shifts.
- peakcheck: read peaks n15no
*** WARNING: Inconsistent heavy atom assignment for peak 1066.
Peak list "n15no.peaks" read, 1151 peaks, 832 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
HA PHE 9 5.009 5.024 0.031 2
HG2 MET 10 2.664 2.625 0.039 2
HN LYS+ 17 7.047 7.056 0.031 20
HG3 LYS+ 17 1.482 1.473 0.030 4
HN LEU 22 8.082 8.082 0.031 20
QD2 LEU 22 0.555 0.584 0.037 3
HB2 PRO 25 2.205 2.249 0.044 3
HN PHE 28 8.011 8.031 0.040 15
HB3 TYR 31 1.897 1.953 0.056 1
HN PHE 32 7.122 7.146 0.041 11
HD2 PRO 33 4.208 4.141 0.067 1
HA ALA 34 4.715 4.662 0.053 1
HN ASP- 41 8.958 8.912 0.057 12
HN LEU 42 9.582 9.575 0.033 12
HA LEU 42 5.334 5.372 0.053 2
HN LEU 43 9.254 9.283 0.058 16
HB3 LEU 43 1.130 1.152 0.036 2
HN VAL 61 9.369 9.357 0.036 8
HB3 LEU 63 1.273 1.273 0.032 3
QG2 THR 64 0.973 0.974 0.031 4
HA TRP 67 4.398 4.436 0.044 2
HB3 TRP 67 3.087 3.096 0.035 3
HN GLU- 68 9.397 9.406 0.032 12
HN ASN 69 7.380 7.367 0.035 18
HB3 ASN 69 2.994 3.023 0.042 5
HD21 ASN 69 7.983 7.995 0.040 9
HA PHE 70 2.399 2.423 0.036 3
HB3 ASN 74 1.430 1.425 0.031 3
QD1 LEU 82 1.247 1.257 0.037 3
HE21 GLN 83 7.314 7.319 0.030 8
HE22 GLN 83 6.804 6.827 0.038 6
QE PHE 84 6.572 6.160 0.412 1
QG2 ILE 85 0.949 0.977 0.043 5
HB3 PHE 92 2.778 2.800 0.041 4
HN TYR 93 9.556 9.574 0.041 11
QD1 ILE 95 0.846 0.873 0.038 2
36 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
53 1 -0.031 HN LEU 22
625 1 0.030 HE21 GLN 83
635 1 -0.035 HN ASN 69
635 2 -0.033 HN ASN 69
649 1 0.038 HE22 GLN 83
667 1 0.030 HD21 ASN 69
735 1 0.042 QG2 ILE 85
743 1 0.031 HA PHE 9
759 1 -0.039 HG2 MET 10
764 1 0.058 HN LEU 43
775 1 -0.039 HG2 MET 10
799 1 0.037 QD1 LEU 82
833 1 -0.033 HN LEU 42
833 2 -0.046 HN ASP- 41
835 2 -0.046 HN ASP- 41
839 2 -0.046 HN ASP- 41
840 2 -0.046 HN ASP- 41
841 2 -0.046 HN ASP- 41
874 1 0.031 HN LYS+ 17
901 1 -0.030 HG3 LYS+ 17
941 1 0.035 HB3 TRP 67
949 1 0.037 QD2 LEU 22
991 1 0.044 HB2 PRO 25
1006 1 0.044 HB2 PRO 25
1011 1 0.040 HN PHE 28
1029 1 0.041 HN PHE 32
1047 1 0.056 HB3 TYR 31
1056 1 -0.053 HA ALA 34
1092 1 -0.034 HN ASP- 41
1107 1 0.053 HA LEU 42
1133 1 0.040 HN LEU 43
1183 1 0.036 HA PHE 70
1282 1 -0.036 HN VAL 61
1284 2 -0.057 HN ASP- 41
1293 1 0.040 HD21 ASN 69
1295 2 -0.057 HN ASP- 41
1300 2 -0.057 HN ASP- 41
1303 1 0.032 HB3 LEU 63
1317 1 0.031 QG2 THR 64
1334 1 0.032 HA TRP 67
1357 1 0.044 HA TRP 67
1387 1 0.042 HB3 ASN 69
1398 1 0.032 HN GLU- 68
1425 1 0.042 HB3 ASN 69
1483 1 0.031 HB3 ASN 74
1504 1 -0.412 QE PHE 84
1561 1 0.038 QD1 ILE 95
1575 1 0.043 QG2 ILE 85
1655 1 0.041 HB3 PHE 92
1660 1 0.040 HN LEU 43
1661 1 0.041 HN TYR 93
1668 1 0.036 HB3 LEU 43
1710 1 -0.067 HD2 PRO 33
53 deviations larger than tolerance.
------------------------------------------------------------
Peak list : c13ar
Proton list: at1g16640
- peakcheck: read prot at1g16640 unknown=warn
Chemical shift list "at1g16640.prot" read, 1026 chemical shifts.
- peakcheck: read peaks c13ar
Peak list "c13ar.peaks" read, 303 peaks, 176 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
0 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
0 deviations larger than tolerance.
- at1g16640: read prot ./at1g16640.prot
Chemical shift list "./at1g16640.prot" read, 1026 chemical shifts.
- at1g16640: read peaks ./c13no.peaks assigned integrated
Peak list "./c13no.peaks" read, 2173 peaks, 2173 assignments.
- at1g16640: peaks set volume=abs(volume)
Volume of 2173 peaks set.
- at1g16640: atom shift check
Atom Residue Shift Median Deviation Peaks
HG2 MET 10 2.664 2.641 0.032 5
HA LYS+ 20 4.735 4.714 0.037 11
HB3 LEU 22 -0.481 -0.479 0.030 19
HN ILE 24 8.325 8.354 0.042 9
HN PHE 28 8.011 8.029 0.039 6
HB3 TYR 31 1.897 1.929 0.032 8
HN PHE 32 7.122 7.152 0.035 2
HD3 PRO 33 3.647 3.669 0.031 13
HD3 PRO 37 2.579 2.580 0.031 13
HN ASP- 41 8.958 8.919 0.045 8
HA LEU 42 5.334 5.365 0.033 15
HB3 LEU 42 1.187 1.209 0.033 15
HN LEU 43 9.254 9.305 0.058 10
QG1 VAL 61 0.745 0.725 0.033 20
HA TRP 67 4.398 4.428 0.032 9
HN GLU- 68 9.397 9.419 0.034 8
QG1 VAL 71 0.306 0.320 0.039 15
QD1 LEU 82 1.247 1.269 0.032 24
HA GLN 83 5.078 5.106 0.032 12
HN PHE 84 8.800 8.839 0.045 3
HB2 PHE 84 2.139 2.169 0.030 10
HN TYR 93 9.556 9.587 0.038 5
HB3 TYR 93 2.783 2.758 0.034 9
23 shifts with spread larger than tolerance.
- at1g16640: caliba bb=4.0E+06 dmax=5.5
Calibration class: backbone
632 of 2173 peaks, 632 of 2173 assignments selected.
Calibration function: 4.00E+06 * 1/d**6
530 upper limits added, 1 at lower, 7 at upper limit, average 4.00 A.
Calibration class: side-chain
864 of 2173 peaks, 864 of 2173 assignments selected.
864 of 2173 peaks, 864 of 2173 assignments selected.
Calibration function: 6.94E+05 * 1/d**4
644 upper limits added, 16 at lower, 185 at upper limit, average 4.95 A.
Calibration class: methyl
677 of 2173 peaks, 677 of 2173 assignments selected.
Calibration function: 2.31E+05 * 1/d**4
629 upper limits added, 10 at lower, 69 at upper limit, average 5.50 A.
- at1g16640: write upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" written, 1803 upper limits, 1803 assignments.
- at1g16640: distance delete
1803 distance constraints deleted.
- at1g16640: read peaks ./n15no.peaks assigned integrated
Peak list "./n15no.peaks" read, 831 peaks, 831 assignments.
- at1g16640: peaks set volume=abs(volume)
Volume of 831 peaks set.
- at1g16640: atom shift check
Atom Residue Shift Median Deviation Peaks
HA PHE 9 5.009 5.024 0.031 2
HG2 MET 10 2.664 2.625 0.039 2
HN LYS+ 17 7.047 7.056 0.031 19
HG3 LYS+ 17 1.482 1.473 0.030 4
HN LEU 22 8.082 8.082 0.031 19
QD2 LEU 22 0.555 0.584 0.037 3
HB2 PRO 25 2.205 2.249 0.044 3
HN PHE 28 8.011 8.031 0.040 15
HB3 TYR 31 1.897 1.953 0.056 1
HN PHE 32 7.122 7.146 0.041 11
HD2 PRO 33 4.208 4.141 0.067 1
HA ALA 34 4.715 4.662 0.053 1
HN ASP- 41 8.958 8.912 0.057 12
HN LEU 42 9.582 9.575 0.033 12
HA LEU 42 5.334 5.372 0.053 2
HN LEU 43 9.254 9.283 0.058 16
HB3 LEU 43 1.130 1.152 0.036 2
HN VAL 61 9.369 9.357 0.036 8
HB3 LEU 63 1.273 1.273 0.032 3
QG2 THR 64 0.973 0.974 0.031 4
HA TRP 67 4.398 4.436 0.044 2
HB3 TRP 67 3.087 3.096 0.035 3
HN GLU- 68 9.397 9.406 0.032 12
HN ASN 69 7.380 7.367 0.035 17
HB3 ASN 69 2.994 3.023 0.042 5
HD21 ASN 69 7.983 7.995 0.040 9
HA PHE 70 2.399 2.423 0.036 3
HB3 ASN 74 1.430 1.425 0.031 3
QD1 LEU 82 1.247 1.257 0.037 3
HE21 GLN 83 7.314 7.319 0.030 7
HE22 GLN 83 6.804 6.827 0.038 5
QE PHE 84 6.572 6.160 0.412 1
QG2 ILE 85 0.949 0.977 0.043 5
HB3 PHE 92 2.778 2.800 0.041 4
HN TYR 93 9.556 9.574 0.041 11
QD1 ILE 95 0.846 0.873 0.038 2
36 shifts with spread larger than tolerance.
- at1g16640: caliba bb=5.0E+06 dmax=5.5
Calibration class: backbone
532 of 831 peaks, 532 of 831 assignments selected.
Calibration function: 5.00E+06 * 1/d**6
441 upper limits added, 0 at lower, 0 at upper limit, average 3.82 A.
Calibration class: side-chain
183 of 831 peaks, 183 of 831 assignments selected.
183 of 831 peaks, 183 of 831 assignments selected.
Calibration function: 8.68E+05 * 1/d**4
170 upper limits added, 4 at lower, 61 at upper limit, average 5.31 A.
Calibration class: methyl
116 of 831 peaks, 116 of 831 assignments selected.
Calibration function: 2.89E+05 * 1/d**4
116 upper limits added, 0 at lower, 20 at upper limit, average 5.71 A.
- at1g16640: write upl n15no_cal.upl
Distance constraint file "n15no_cal.upl" written, 727 upper limits, 727 assignments.
- at1g16640: distance delete
727 distance constraints deleted.
- at1g16640: atom shift check
Atom Residue Shift Median Deviation Peaks
HA PHE 9 5.009 5.024 0.031 2
HG2 MET 10 2.664 2.625 0.039 2
HN LYS+ 17 7.047 7.056 0.031 19
HG3 LYS+ 17 1.482 1.473 0.030 4
HN LEU 22 8.082 8.082 0.031 19
QD2 LEU 22 0.555 0.584 0.037 3
HB2 PRO 25 2.205 2.249 0.044 3
HN PHE 28 8.011 8.031 0.040 15
HB3 TYR 31 1.897 1.953 0.056 1
HN PHE 32 7.122 7.146 0.041 11
HD2 PRO 33 4.208 4.141 0.067 1
HA ALA 34 4.715 4.662 0.053 1
HN ASP- 41 8.958 8.912 0.057 12
HN LEU 42 9.582 9.575 0.033 12
HA LEU 42 5.334 5.372 0.053 2
HN LEU 43 9.254 9.283 0.058 16
HB3 LEU 43 1.130 1.152 0.036 2
HN VAL 61 9.369 9.357 0.036 8
HB3 LEU 63 1.273 1.273 0.032 3
QG2 THR 64 0.973 0.974 0.031 4
HA TRP 67 4.398 4.436 0.044 2
HB3 TRP 67 3.087 3.096 0.035 3
HN GLU- 68 9.397 9.406 0.032 12
HN ASN 69 7.380 7.367 0.035 17
HB3 ASN 69 2.994 3.023 0.042 5
HD21 ASN 69 7.983 7.995 0.040 9
HA PHE 70 2.399 2.423 0.036 3
HB3 ASN 74 1.430 1.425 0.031 3
QD1 LEU 82 1.247 1.257 0.037 3
HE21 GLN 83 7.314 7.319 0.030 7
HE22 GLN 83 6.804 6.827 0.038 5
QE PHE 84 6.572 6.160 0.412 1
QG2 ILE 85 0.949 0.977 0.043 5
HB3 PHE 92 2.778 2.800 0.041 4
HN TYR 93 9.556 9.574 0.041 11
QD1 ILE 95 0.846 0.873 0.038 2
36 shifts with spread larger than tolerance.
- at1g16640: read peaks ./c13ar.peaks assigned integrated
Peak list "./c13ar.peaks" read, 176 peaks, 176 assignments.
- at1g16640: peaks set volume=abs(volume)
Volume of 176 peaks set.
- at1g16640: caliba bb=2.0E+06 dmax=5.5
Calibration class: backbone
0 of 176 peaks, 0 of 176 assignments selected.
Calibration function: 2.00E+06 * 1/d**6
0 upper limits added.
Calibration class: side-chain
147 of 176 peaks, 147 of 176 assignments selected.
147 of 176 peaks, 147 of 176 assignments selected.
Calibration function: 3.47E+05 * 1/d**4
115 upper limits added, 0 at lower, 22 at upper limit, average 6.38 A.
Calibration class: methyl
29 of 176 peaks, 29 of 176 assignments selected.
Calibration function: 1.16E+05 * 1/d**4
29 upper limits added, 0 at lower, 0 at upper limit, average 6.60 A.
- at1g16640: write upl c13ar_cal.upl
Distance constraint file "c13ar_cal.upl" written, 144 upper limits, 144 assignments.
- at1g16640: distance delete
144 distance constraints deleted.
- at1g16640: read upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" read, 1803 upper limits, 1803 assignments.
- at1g16640: read upl n15no_cal.upl append
Distance constraint file "n15no_cal.upl" read, 727 upper limits, 727 assignments.
- at1g16640: read upl c13ar_cal.upl append
Distance constraint file "c13ar_cal.upl" read, 144 upper limits, 144 assignments.
- at1g16640: distance modify
Number of modified constraints: 1267
- at1g16640: distance check
Distance constraint Score
Upper HA MET 10 - HA GLN 83 6.25
Upper HA ILE 14 - HA ASP- 78 6.50
Upper HA GLU- 68 - HN LYS+ 72 17.75
Upper HA SER 15 - HN ASP- 78 5.75
Upper HA ASP- 41 - HA THR 51 3.00
Upper HN ASP- 41 - HA THR 91 11.00
Upper HA GLU- 23 - HA PHE 62 9.50
Upper QB GLU- 68 - HN LYS+ 72 17.75
Upper HN LEU 43 - HA TYR 93 24.25
Upper HB VAL 7 - HE ARG+ 90 2.00
Upper HB2 SER 21 - HA THR 64 5.50
Upper HB3 SER 21 - HA THR 64 5.50
Upper HB3 SER 21 - QB PHE 62 5.00
Upper HB2 SER 21 - QB PHE 62 5.00
Upper HB3 LEU 22 - HB3 LEU 63 13.50
Upper HB3 LEU 22 - HB2 LEU 63 13.50
Upper HB2 LEU 22 - HB3 LEU 63 13.50
Upper HB2 LEU 22 - HB2 LEU 63 13.50
Upper QE LYS+ 11 - HG LEU 22 7.00
Upper HA GLU- 23 - QD PHE 62 9.50
Upper QD PHE 9 - HD3 PRO 25 2.00
Upper QD PHE 9 - HD2 PRO 25 2.00
Upper HD3 PRO 37 - HD3 LYS+ 56 4.00
Upper HD2 PRO 37 - HD3 LYS+ 56 4.00
Upper HG LEU 42 - HN VAL 94 18.50
Upper HG LEU 43 - QB SER 49 6.50
Upper HG3 MET 54 - HN LEU 63 17.25
Upper HA MET 54 - HG LEU 63 17.25
Upper HB3 LYS+ 55 - QB PHE 62 15.00
Upper HB2 LYS+ 55 - QB PHE 62 15.00
Upper HD2 PRO 33 - HE2 LYS+ 56 4.00
Upper HD2 PRO 33 - HE3 LYS+ 56 4.00
Upper HN ILE 24 - HB VAL 61 6.75
Upper QB GLU- 68 - QE LYS+ 72 17.75
Upper HA LYS+ 20 - QB GLU- 68 4.50
Upper HG3 GLU- 68 - HG3 LYS+ 72 17.75
Upper HA LYS+ 20 - HG3 GLU- 68 4.50
Upper HG2 GLU- 68 - HG3 LYS+ 72 17.75
Upper HA LYS+ 20 - HG2 GLU- 68 4.50
Upper HD1 TRP 50 - HB2 ASN 69 5.50
Upper HD1 TRP 50 - HB3 ASN 69 5.50
Upper HD1 TRP 50 - HA PHE 70 4.50
Upper HA VAL 71 - HG LEU 76 7.75
Upper QE PHE 9 - HB2 PHE 84 11.50
Upper HB2 PHE 84 - QD PHE 92 4.00
Upper HN PHE 9 - HB2 PHE 84 11.50
Upper QE PHE 9 - HB3 PHE 84 11.50
Upper HA LEU 42 - HB3 PHE 92 25.75
Upper HA LEU 42 - HB2 PHE 92 25.75
Upper HB ILE 85 - HB3 TYR 93 7.75
Upper HB ILE 85 - HB2 TYR 93 7.75
Upper HG LEU 43 - HA TYR 93 24.25
Upper QE TYR 45 - HB VAL 94 6.50
Upper HB3 GLN 83 - HB ILE 95 9.50
Upper HB2 GLN 83 - HB ILE 95 9.50
Upper QE TYR 45 - HG13 ILE 95 7.75
Upper HN LEU 76 - HB3 ASN 100 3.00
Upper HN LEU 76 - HB2 ASN 100 3.00
Upper HB2 PRO 33 - HG3 PRO 37 5.75
Upper HB2 PRO 33 - HG2 PRO 37 5.75
Upper QG2 VAL 52 - HA2 GLY 66 11.50
Upper QG2 VAL 7 - HG2 ARG+ 88 11.50
Upper QG2 VAL 7 - HG3 ARG+ 88 11.50
Upper HA GLN 8 - QG2 ILE 85 16.75
Upper HB2 GLN 8 - QG2 ILE 85 16.75
Upper QG2 VAL 7 - HB3 TYR 86 12.25
Upper QG1 VAL 7 - HB3 TYR 86 12.25
Upper QG2 VAL 7 - HE ARG+ 90 2.00
Upper QG1 VAL 7 - QD TYR 31 10.00
Upper QG1 VAL 7 - QE TYR 31 10.00
Upper QG1 VAL 7 - HE ARG+ 90 2.00
Upper QG GLN 8 - QG2 ILE 85 16.75
Upper QE MET 10 - HA GLN 83 6.25
Upper QE MET 10 - QE TYR 97 3.00
Upper HB3 GLN 8 - QG2 ILE 85 16.75
Upper QG2 ILE 14 - QB ASP- 78 6.50
Upper QG2 ILE 14 - HN SER 18 10.75
Upper QD1 ILE 14 - QB ASP- 78 6.50
Upper QD1 ILE 14 - HN GLY 79 3.50
Upper QD LYS+ 11 - QD1 LEU 22 7.00
Upper QE LYS+ 11 - QD1 LEU 22 7.00
Upper QD LYS+ 11 - QD2 LEU 22 7.00
Upper QE LYS+ 11 - QD2 LEU 22 7.00
Upper QG2 ILE 24 - HB2 PHE 28 8.00
Upper QG2 ILE 24 - QD PHE 32 4.00
Upper QD1 ILE 24 - QE PHE 32 4.00
Upper QD1 LEU 26 - HB2 GLU- 59 8.00
Upper QD1 LEU 26 - HN LYS+ 60 8.00
Upper QG2 ILE 24 - HB3 PHE 28 8.00
Upper QG2 VAL 7 - HB2 TYR 31 10.00
Upper QG1 VAL 7 - HB2 TYR 31 10.00
Upper HB2 PRO 37 - QE MET 54 5.00
Upper HB3 PRO 37 - QE MET 54 5.00
Upper HG2 PRO 37 - QE MET 54 5.00
Upper QD1 ILE 38 - HE ARG+ 90 3.00
Upper HB2 ASP- 41 - QG2 THR 91 11.00
Upper HB3 ASP- 41 - QG2 THR 91 11.00
Upper QE PHE 32 - QG1 VAL 40 2.50
Upper QE PHE 32 - QG2 VAL 40 2.50
Upper HB2 LEU 42 - QG2 VAL 94 18.50
Upper QD1 LEU 42 - QD1 LEU 76 5.00
Upper QD1 LEU 42 - QG2 VAL 94 18.50
Upper QD1 LEU 42 - QG1 VAL 52 7.00
Upper QD2 LEU 42 - QG2 VAL 94 18.50
Upper QD2 LEU 42 - QD1 LEU 76 5.00
Upper QD2 LEU 42 - QG2 VAL 52 7.00
Upper QD2 LEU 42 - HB3 PHE 92 25.75
Upper QD2 LEU 42 - HB2 PHE 92 25.75
Upper QD1 LEU 42 - HB2 PHE 92 25.75
Upper QD1 LEU 42 - HZ3 TRP 67 6.00
Upper QD2 LEU 42 - HZ3 TRP 67 6.00
Upper QD2 LEU 42 - HE3 TRP 67 6.00
Upper QD2 LEU 42 - QD PHE 92 25.75
Upper QD2 LEU 43 - QB SER 49 6.50
Upper QD1 LEU 43 - QE TYR 93 24.25
Upper QD1 LEU 43 - QD TYR 93 24.25
Upper QD1 LEU 43 - HN TRP 50 5.75
Upper QD2 LEU 43 - QE TYR 93 24.25
Upper QD2 LEU 43 - QD TYR 93 24.25
Upper QD2 LEU 43 - HN TRP 50 5.75
Upper QG1 VAL 7 - HD3 ARG+ 88 11.50
Upper QG2 VAL 7 - HD3 ARG+ 88 11.50
Upper QD1 LEU 43 - QB SER 49 6.50
Upper HA ASP- 41 - QG2 THR 51 3.00
Upper QG2 VAL 52 - HN TRP 67 15.50
Upper QG2 VAL 52 - HE3 TRP 67 15.50
Upper QG2 VAL 52 - HA1 GLY 66 11.50
Upper QG2 VAL 52 - QD1 LEU 63 12.50
Upper QD1 LEU 42 - QG2 VAL 52 7.00
Upper QG2 VAL 52 - HB3 TRP 67 15.50
Upper QG2 VAL 52 - HB2 TRP 67 15.50
Upper QG2 VAL 52 - HA TRP 67 15.50
Upper QG1 VAL 52 - HA TRP 67 15.50
Upper QG1 VAL 52 - HB2 TRP 67 15.50
Upper QG1 VAL 52 - HB3 TRP 67 15.50
Upper QG1 VAL 52 - QD1 LEU 63 12.50
Upper QG1 VAL 52 - QD2 LEU 63 12.50
Upper HB VAL 52 - QD1 LEU 63 12.50
Upper HB VAL 52 - QD2 LEU 63 12.50
Upper QE MET 54 - QG1 VAL 61 11.50
Upper QB PHE 32 - QE MET 54 4.50
Upper HA PRO 33 - QE MET 54 2.50
Upper HA PHE 32 - QE MET 54 4.50
Upper HA MET 54 - QG2 THR 64 13.00
Upper HG3 MET 54 - QD2 LEU 63 17.25
Upper HG2 MET 54 - QD2 LEU 63 17.25
Upper HG2 MET 54 - QG1 VAL 61 11.50
Upper QE PHE 32 - QE MET 54 4.50
Upper QD PHE 32 - QE MET 54 4.50
Upper QE MET 54 - HN PHE 62 14.00
Upper HD3 LYS+ 56 - QG2 VAL 61 17.25
Upper HD2 LYS+ 56 - QG2 VAL 61 17.25
Upper HE3 LYS+ 56 - QG2 VAL 61 17.25
Upper QD2 LEU 26 - HB3 GLU- 59 8.00
Upper QD2 LEU 26 - HB2 GLU- 59 8.00
Upper QD1 ILE 24 - QG2 VAL 61 6.75
Upper QD1 ILE 24 - QG1 VAL 61 6.75
Upper QE MET 54 - QG2 VAL 61 11.50
Upper HG3 MET 54 - QG2 VAL 61 11.50
Upper HE2 LYS+ 56 - QG2 VAL 61 17.25
Upper HA LYS+ 56 - QG2 VAL 61 17.25
Upper HG3 MET 54 - QG1 VAL 61 11.50
Upper HA LYS+ 56 - QG1 VAL 61 17.25
Upper HD22 ASN 29 - QG2 VAL 61 5.00
Upper QE PHE 32 - QG2 VAL 61 5.00
Upper HD21 ASN 29 - QG2 VAL 61 5.00
Upper QD PHE 32 - QG2 VAL 61 5.00
Upper QE PHE 32 - QG1 VAL 61 5.00
Upper HN LYS+ 55 - QG1 VAL 61 17.25
Upper HG3 MET 54 - QD1 LEU 63 17.25
Upper HN ARG+ 53 - QG2 THR 64 10.25
Upper QG1 VAL 71 - QD2 LEU 82 5.00
Upper HB3 ASN 74 - QD1 ILE 96 4.00
Upper QD2 LEU 76 - QD2 LEU 82 5.00
Upper QD2 LEU 76 - QD1 ILE 96 5.00
Upper QD2 LEU 76 - QD1 LEU 82 5.00
Upper QD1 LEU 76 - QD1 ILE 96 5.00
Upper QD1 LEU 76 - QD2 LEU 82 5.00
Upper QD1 LEU 76 - QD1 LEU 82 5.00
Upper QG LYS+ 80 - QG2 ILE 96 2.75
Upper HB3 LEU 82 - QG2 VAL 94 7.00
Upper QD1 LEU 22 - QD1 LEU 82 4.50
Upper QG1 VAL 71 - QD1 LEU 82 5.00
Upper QD2 LEU 22 - QD1 LEU 82 4.50
Upper HB3 PHE 13 - QD1 LEU 82 10.50
Upper HB2 PHE 13 - QD1 LEU 82 10.50
Upper HE3 TRP 67 - QD1 LEU 82 9.00
Upper HN LYS+ 11 - QD1 LEU 82 4.75
Upper HH2 TRP 67 - QD2 LEU 82 9.00
Upper HE3 TRP 67 - QD2 LEU 82 9.00
Upper HZ2 TRP 67 - QD2 LEU 82 9.00
Upper HN LYS+ 11 - QD2 LEU 82 4.75
Upper QG2 ILE 85 - QD TYR 93 7.75
Upper QD1 ILE 38 - HA ARG+ 90 3.00
Upper QD1 ILE 38 - HB2 ARG+ 90 3.00
Upper HG LEU 43 - QG2 THR 91 7.75
Upper HN ASP- 41 - QG2 THR 91 11.00
Upper HN LEU 43 - QG2 THR 91 7.75
Upper HB3 LEU 42 - QG2 VAL 94 18.50
Upper HB2 LEU 82 - QG2 VAL 94 7.00
Upper QG1 VAL 7 - HG3 ARG+ 88 11.50
Upper QD TYR 45 - QD1 ILE 95 7.75
Upper QD2 LEU 82 - QD1 ILE 96 8.25
Upper QD1 LEU 82 - QD1 ILE 96 8.25
Upper HB2 ASN 74 - QD1 ILE 96 4.00
Upper HA ASN 74 - QD1 ILE 96 4.00
Upper HA LYS+ 80 - QG2 ILE 96 2.75
Upper HG3 PRO 37 - QE MET 54 5.00
Upper QG2 VAL 7 - HD2 ARG+ 88 11.50
Upper QG1 VAL 7 - HD2 ARG+ 88 11.50
Upper QD1 ILE 38 - HB3 ARG+ 90 3.00
Upper HN VAL 7 - HN TYR 86 12.25
Upper HN GLN 8 - HN TYR 86 12.50
Upper HN PHE 9 - HN PHE 84 11.50
Upper HN PHE 9 - HN ILE 85 11.00
Upper HN PHE 9 - HA ILE 85 11.00
Upper HN LEU 43 - HN PHE 92 18.75
Upper HN LYS+ 11 - HN LEU 82 4.75
Upper HN PHE 13 - HA TYR 81 7.00
Upper HN ILE 14 - HB2 SER 18 10.75
Upper HN ILE 14 - HB3 SER 18 10.75
Upper HN ILE 14 - HN SER 18 10.75
Upper HA SER 15 - HN SER 19 4.75
Upper QB SER 15 - HN SER 19 4.75
Upper HN SER 21 - HA GLU- 68 5.25
Upper HN LEU 22 - HN LEU 63 13.50
Upper HN LEU 22 - HA PHE 62 9.00
Upper HN LEU 22 - HA THR 64 7.00
Upper HN ILE 24 - HN PHE 62 7.75
Upper HN ILE 24 - HA PHE 62 7.75
Upper HN LEU 43 - HN VAL 94 16.50
Upper HN ASP- 44 - HN VAL 94 8.75
Upper HN LYS+ 55 - HN PHE 62 15.00
Upper HN LYS+ 55 - HN THR 64 9.50
Upper HN LYS+ 55 - HA THR 64 9.50
Upper HN ASP- 41 - HN PHE 92 14.25
Upper HA GLU- 23 - HN LEU 63 8.75
Upper HA MET 54 - HN THR 64 13.00
Upper HA ARG+ 53 - HN THR 64 10.25
Upper HA VAL 52 - HN TRP 67 15.50
Upper HA ASN 69 - HN ASP- 73 5.00
Upper HN ILE 14 - HN ASP- 78 6.50
Upper HN SER 15 - HN ASP- 78 5.75
Upper HN TYR 81 - HN TYR 97 4.50
Upper HN TYR 81 - HA ILE 96 5.50
Upper HN PHE 13 - HN TYR 81 7.00
Upper HN GLN 83 - HN ILE 95 9.50
Upper HA MET 10 - HN PHE 84 5.75
Upper HA GLN 8 - HN TYR 86 12.50
Upper HN PHE 9 - HB3 PHE 84 11.50
Upper HN SER 15 - QB ASP- 78 5.75
Upper HN LYS+ 20 - HD1 TRP 67 4.75
Upper HN SER 21 - HD1 TRP 67 7.75
Upper HN LEU 22 - QD PHE 62 9.00
Upper HN LEU 22 - HD1 TRP 67 6.25
Upper HN LEU 22 - HB2 LEU 63 13.50
Upper HN LEU 22 - HB3 LEU 63 13.50
Upper HN ILE 24 - QD PHE 62 7.75
Upper HN LEU 42 - QD PHE 92 25.75
Upper HN LEU 43 - QD TYR 93 24.25
Upper HN ASP- 44 - HH2 TRP 50 4.25
Upper HN ASP- 44 - HZ3 TRP 50 4.25
Upper HN ASP- 44 - QE TYR 93 9.50
Upper HN ASP- 44 - QB SER 49 4.25
Upper HE1 TRP 50 - HA ASP- 73 1.00
Upper HE1 TRP 50 - HA PHE 70 4.50
Upper HN LYS+ 55 - QB PHE 62 15.00
Upper HN SER 21 - HE1 TRP 67 7.75
Upper HN ASP- 41 - QD PHE 92 14.25
Upper HG2 MET 54 - HN LEU 63 17.25
Upper HA SER 18 - HE1 TRP 67 6.00
Upper HB2 SER 18 - HE1 TRP 67 6.00
Upper HA SER 21 - HE1 TRP 67 7.75
Upper HB3 SER 18 - HE1 TRP 67 6.00
Upper HD1 TRP 50 - HN PHE 70 4.50
Upper HN TYR 81 - QD TYR 97 4.50
Upper QB SER 15 - HN ASP- 78 5.75
Upper QG GLN 8 - HN TYR 86 12.50
Upper HB ILE 85 - HN TYR 93 7.75
Upper HG LEU 42 - HN TYR 93 25.75
Upper HE1 TRP 50 - HN ASP- 73 1.00
Upper HN VAL 7 - QG2 ILE 85 10.25
Upper HE21 GLN 8 - QD1 ILE 85 16.75
Upper HE21 GLN 8 - QG2 ILE 85 16.75
Upper HE22 GLN 8 - QD1 ILE 85 16.75
Upper HE22 GLN 8 - QG2 ILE 85 16.75
Upper HN PHE 13 - QD1 LEU 82 10.50
Upper HN PHE 13 - QD2 LEU 82 10.50
Upper QG2 ILE 24 - HN PHE 28 8.00
Upper HN LEU 42 - QG2 THR 91 14.00
Upper HN MET 54 - QG2 THR 64 13.00
Upper HN LYS+ 55 - QG2 VAL 61 17.25
Upper HN LYS+ 55 - QG2 THR 64 9.50
Upper QD1 ILE 24 - HN PHE 62 7.75
Upper QD2 LEU 26 - HN LYS+ 60 8.00
Upper QD1 ILE 24 - HN LEU 63 3.25
Upper QG1 VAL 52 - HN TRP 67 15.50
Upper HE1 TRP 67 - QG2 VAL 71 11.25
Upper HE1 TRP 67 - QG1 VAL 71 11.25
Upper HN ASN 74 - QD1 ILE 96 4.00
Upper QG2 ILE 14 - HN ASP- 78 6.50
Upper HN TYR 81 - QG2 ILE 96 5.50
Upper HN GLN 83 - QD1 ILE 95 9.50
Upper HA LYS+ 20 - HD1 TRP 67 4.75
Upper HG LEU 43 - QD TYR 93 24.25
Upper HB ILE 85 - QD TYR 93 7.75
Upper HG LEU 43 - QE TYR 93 24.25
Upper HN ASP- 44 - QD TYR 93 9.50
Upper HA GLN 83 - QE TYR 97 6.00
Upper HB2 GLN 83 - QE TYR 97 6.00
Upper HB3 GLN 83 - QE TYR 97 6.00
Upper HA LEU 42 - QD PHE 92 25.75
Upper HB2 LEU 42 - QD PHE 92 25.75
Upper HB3 PHE 84 - QD PHE 92 4.00
Upper HB3 LEU 42 - QD PHE 92 25.75
Upper QE TYR 45 - HG12 ILE 95 7.75
Upper QE TYR 45 - HN VAL 94 6.50
Upper QD TYR 45 - HN VAL 94 6.50
Upper QE PHE 9 - QD PHE 32 0.00
Upper HB2 SER 18 - HZ2 TRP 67 6.00
Upper HB3 SER 18 - HZ2 TRP 67 6.00
Upper QE PHE 32 - QD PHE 84 0.00
Upper QE PHE 9 - HN PHE 84 11.50
Upper QE PHE 32 - HN MET 54 4.50
Upper HN ILE 24 - QE PHE 32 4.00
Upper QG1 VAL 52 - HE3 TRP 67 15.50
Upper QD1 LEU 42 - HE3 TRP 67 6.00
Upper HZ2 TRP 67 - QD1 LEU 82 9.00
Upper HH2 TRP 67 - QD1 LEU 82 9.00
Upper QG2 ILE 85 - QE TYR 93 7.75
Upper QE MET 10 - QD TYR 97 3.00
Upper QG2 VAL 7 - QE TYR 31 10.00
Upper QD1 LEU 42 - QD PHE 92 25.75
Upper QE TYR 45 - QD1 ILE 95 7.75
Upper QD TYR 45 - QG2 ILE 95 7.75
Upper QG2 VAL 7 - QD TYR 31 10.00
Upper QD PHE 32 - QG1 VAL 61 5.00
Upper QG2 ILE 24 - QE PHE 32 4.00
Upper QG2 ILE 24 - QD PHE 28 8.00
Upper HN VAL 7 - QB TYR 86 12.25
Upper HN VAL 7 - QD ARG+ 88 11.50
Upper QQG VAL 7 - QB TYR 31 10.00
Upper QG1 VAL 7 - HB3 TYR 31 10.00
Upper QG2 VAL 7 - HB3 TYR 31 10.00
Upper QQG VAL 7 - QD TYR 31 10.00
Upper QQG VAL 7 - QE TYR 31 10.00
Upper QQG VAL 7 - HN TYR 86 12.25
Upper QQG VAL 7 - QB TYR 86 12.25
Upper QG1 VAL 7 - HB2 TYR 86 12.25
Upper QG2 VAL 7 - HB2 TYR 86 12.25
Upper QQG VAL 7 - HN ASP- 87 10.75
Upper QQG VAL 7 - HA ARG+ 88 11.50
Upper QQG VAL 7 - QG ARG+ 88 11.50
Upper QG1 VAL 7 - HG2 ARG+ 88 11.50
Upper QQG VAL 7 - QD ARG+ 88 11.50
Upper QB GLN 8 - HA ILE 85 16.75
Upper QB GLN 8 - QG2 ILE 85 16.75
Upper QE2 GLN 8 - QG1 ILE 85 16.75
Upper HN PHE 9 - QE2 GLN 83 5.75
Upper HN PHE 9 - QB PHE 84 11.50
Upper QD PHE 9 - QD PRO 25 2.00
Upper QE PHE 9 - QB LEU 82 1.25
Upper QG MET 10 - HA GLN 83 6.25
Upper QG MET 10 - QD TYR 97 3.00
Upper QG MET 10 - QE TYR 97 3.00
Upper HN LYS+ 11 - QQD LEU 22 7.00
Upper HN LYS+ 11 - QB LEU 82 4.75
Upper QB LYS+ 11 - QQD LEU 82 4.75
Upper QD LYS+ 11 - QQD LEU 22 7.00
Upper QE LYS+ 11 - QQD LEU 22 7.00
Upper HN PHE 13 - QB TYR 81 7.00
Upper HN PHE 13 - QQD LEU 82 10.50
Upper HA PHE 13 - QQD LEU 82 10.50
Upper QB PHE 13 - HG LEU 82 10.50
Upper QB PHE 13 - QQD LEU 82 10.50
Upper HB2 PHE 13 - QD2 LEU 82 10.50
Upper HB3 PHE 13 - QD2 LEU 82 10.50
Upper HN ILE 14 - QB SER 18 10.75
Upper QB SER 18 - HE1 TRP 67 6.00
Upper QB SER 18 - HZ2 TRP 67 6.00
Upper HN SER 19 - QQG VAL 71 1.00
Upper HA SER 19 - QQG VAL 71 1.00
Upper HN SER 21 - QB LEU 63 8.25
Upper QB SER 21 - HA THR 64 5.50
Upper QB SER 21 - HD1 TRP 67 7.75
Upper HN LEU 22 - QB LEU 63 13.50
Upper HN LEU 22 - QQD LEU 63 13.50
Upper HN LEU 22 - QB TRP 67 6.25
Upper QB LEU 22 - QQD LEU 63 13.50
Upper QB LEU 22 - HE1 TRP 67 6.25
Upper QQD LEU 22 - HE1 TRP 67 6.25
Upper QQD LEU 22 - HZ2 TRP 67 6.25
Upper QQD LEU 22 - QQD LEU 82 4.50
Upper QD1 LEU 22 - QD2 LEU 82 4.50
Upper QD2 LEU 22 - QD2 LEU 82 4.50
Upper HN GLU- 23 - QQD LEU 82 2.50
Upper QB GLU- 23 - QB PHE 62 9.50
Upper QG2 ILE 24 - QB PHE 28 8.00
Upper QG1 ILE 24 - QE PHE 32 4.00
Upper QG1 ILE 24 - QQG VAL 61 6.75
Upper QD1 ILE 24 - QQG VAL 61 6.75
Upper QB PRO 25 - HN ASN 29 9.75
Upper QD PRO 25 - QD PHE 84 0.00
Upper HG LEU 26 - QE LYS+ 60 8.00
Upper QQD LEU 26 - QB GLU- 59 8.00
Upper QD1 LEU 26 - HB3 GLU- 59 8.00
Upper QQD LEU 26 - QG GLU- 59 8.00
Upper QQD LEU 26 - HN LYS+ 60 8.00
Upper QQD LEU 26 - HA LYS+ 60 8.00
Upper QQD LEU 26 - QE LYS+ 60 8.00
Upper QB ASN 29 - QQG VAL 61 5.00
Upper QD2 ASN 29 - QQG VAL 61 5.00
Upper HD21 ASN 29 - QG1 VAL 61 5.00
Upper HD22 ASN 29 - QG1 VAL 61 5.00
Upper QD TYR 31 - QD ARG+ 88 1.00
Upper QE TYR 31 - QD ARG+ 88 1.00
Upper QD PHE 32 - QQG VAL 61 5.00
Upper QE PHE 32 - QQG VAL 40 2.50
Upper QE PHE 32 - QQG VAL 61 5.00
Upper QB PRO 33 - QG PRO 37 5.75
Upper HB3 PRO 33 - HG2 PRO 37 5.75
Upper HB3 PRO 33 - HG3 PRO 37 5.75
Upper QB PRO 33 - HN ILE 38 3.00
Upper QD PRO 33 - QB PRO 37 5.75
Upper QD PRO 33 - QQG VAL 40 1.50
Upper QD PRO 33 - QE LYS+ 56 4.00
Upper HD3 PRO 33 - HE2 LYS+ 56 4.00
Upper HD3 PRO 33 - HE3 LYS+ 56 4.00
Upper QB PRO 37 - QE MET 54 5.00
Upper QG PRO 37 - QE MET 54 5.00
Upper QD PRO 37 - QD LYS+ 56 4.00
Upper HD2 PRO 37 - HD2 LYS+ 56 4.00
Upper HD3 PRO 37 - HD2 LYS+ 56 4.00
Upper QQG VAL 40 - HN VAL 52 1.50
Upper QQG VAL 40 - QB ARG+ 53 1.50
Upper QQG VAL 40 - QG ARG+ 53 1.50
Upper QQG VAL 40 - QD PHE 92 2.50
Upper QB ASP- 41 - HA THR 91 11.00
Upper QB ASP- 41 - QG2 THR 91 11.00
Upper HN LEU 42 - QB PHE 92 25.75
Upper QB LEU 42 - QD PHE 92 25.75
Upper QB LEU 42 - HN TYR 93 25.75
Upper QB LEU 42 - QQG VAL 94 18.50
Upper HB2 LEU 42 - QG1 VAL 94 18.50
Upper HB3 LEU 42 - QG1 VAL 94 18.50
Upper HG LEU 42 - QQG VAL 52 7.00
Upper HG LEU 42 - QQD LEU 76 5.00
Upper HG LEU 42 - QQG VAL 94 18.50
Upper QQD LEU 42 - HB VAL 52 7.00
Upper QQD LEU 42 - QQG VAL 52 7.00
Upper QD2 LEU 42 - QG1 VAL 52 7.00
Upper QQD LEU 42 - HE3 TRP 67 6.00
Upper QQD LEU 42 - HZ3 TRP 67 6.00
Upper QQD LEU 42 - HH2 TRP 67 6.00
Upper QQD LEU 42 - QQD LEU 76 5.00
Upper QD1 LEU 42 - QD2 LEU 76 5.00
Upper QD2 LEU 42 - QD2 LEU 76 5.00
Upper QQD LEU 42 - HN PHE 92 25.75
Upper QQD LEU 42 - QB PHE 92 25.75
Upper QD1 LEU 42 - HB3 PHE 92 25.75
Upper QQD LEU 42 - QD PHE 92 25.75
Upper QQD LEU 42 - HN TYR 93 25.75
Upper QQD LEU 42 - QD TYR 93 25.75
Upper QQD LEU 42 - HN VAL 94 18.50
Upper QQD LEU 42 - QQG VAL 94 18.50
Upper QD1 LEU 42 - QG1 VAL 94 18.50
Upper QD2 LEU 42 - QG1 VAL 94 18.50
Upper HN LEU 43 - QQG VAL 52 3.50
Upper HN LEU 43 - QB PHE 92 18.75
Upper HN LEU 43 - QQG VAL 94 16.50
Upper QB LEU 43 - HA TYR 93 24.25
Upper QB LEU 43 - QD TYR 93 24.25
Upper QB LEU 43 - HN VAL 94 16.50
Upper QQD LEU 43 - HA SER 49 6.50
Upper QQD LEU 43 - QB SER 49 6.50
Upper QQD LEU 43 - HN TRP 50 5.75
Upper QQD LEU 43 - QG2 THR 91 7.75
Upper QQD LEU 43 - QE TYR 93 24.25
Upper QD TYR 45 - QG1 ILE 95 7.75
Upper QE TYR 45 - QG1 ILE 95 7.75
Upper QB SER 46 - HZ2 TRP 50 1.00
Upper QB SER 46 - HH2 TRP 50 1.00
Upper HD1 TRP 50 - QB ASN 69 5.50
Upper HD1 TRP 50 - QD2 ASN 69 5.50
Upper HE1 TRP 50 - QB ASN 69 5.50
Upper HA VAL 52 - QQD LEU 63 12.50
Upper HB VAL 52 - QQD LEU 63 12.50
Upper QQG VAL 52 - HA LEU 63 12.50
Upper QQG VAL 52 - QB LEU 63 12.50
Upper QQG VAL 52 - HG LEU 63 12.50
Upper QQG VAL 52 - QQD LEU 63 12.50
Upper QG2 VAL 52 - QD2 LEU 63 12.50
Upper QQG VAL 52 - HA THR 64 7.75
Upper QQG VAL 52 - HN VAL 65 3.50
Upper QQG VAL 52 - QA GLY 66 11.50
Upper QG1 VAL 52 - HA1 GLY 66 11.50
Upper QG1 VAL 52 - HA2 GLY 66 11.50
Upper QQG VAL 52 - HN TRP 67 15.50
Upper QQG VAL 52 - HA TRP 67 15.50
Upper QQG VAL 52 - QB TRP 67 15.50
Upper QG ARG+ 53 - QQD LEU 63 14.50
Upper HN MET 54 - QQD LEU 63 17.25
Upper HA MET 54 - QQD LEU 63 17.25
Upper QB MET 54 - QQG VAL 61 11.50
Upper QG MET 54 - QQG VAL 61 11.50
Upper HG2 MET 54 - QG2 VAL 61 11.50
Upper QG MET 54 - HN LEU 63 17.25
Upper QG MET 54 - QQD LEU 63 17.25
Upper HG2 MET 54 - QD1 LEU 63 17.25
Upper QG MET 54 - HN THR 64 13.00
Upper QE MET 54 - QQG VAL 61 11.50
Upper QE MET 54 - QQD LEU 63 17.25
Upper HN LYS+ 55 - QQG VAL 61 17.25
Upper HN LYS+ 55 - QQD LEU 63 11.75
Upper HA LYS+ 55 - QQG VAL 61 17.25
Upper QB LYS+ 55 - QG2 THR 64 9.50
Upper QD LYS+ 55 - QG2 THR 64 9.50
Upper HN LYS+ 56 - QQG VAL 61 17.25
Upper HA LYS+ 56 - QQG VAL 61 17.25
Upper QB LYS+ 56 - QQG VAL 61 17.25
Upper QD LYS+ 56 - QQG VAL 61 17.25
Upper HD2 LYS+ 56 - QG1 VAL 61 17.25
Upper HD3 LYS+ 56 - QG1 VAL 61 17.25
Upper QE LYS+ 56 - QQG VAL 61 17.25
Upper HE2 LYS+ 56 - QG1 VAL 61 17.25
Upper HE3 LYS+ 56 - QG1 VAL 61 17.25
Upper QQD LEU 63 - HE3 TRP 67 0.00
Upper HE3 TRP 67 - QQD LEU 82 9.00
Upper HE3 TRP 67 - QQG VAL 94 2.00
Upper HE1 TRP 67 - QQG VAL 71 11.25
Upper HZ3 TRP 67 - QQD LEU 82 9.00
Upper HZ3 TRP 67 - QQG VAL 94 2.00
Upper HZ2 TRP 67 - QQG VAL 71 11.25
Upper HZ2 TRP 67 - QQD LEU 82 9.00
Upper HH2 TRP 67 - QQG VAL 71 11.25
Upper HH2 TRP 67 - QQD LEU 82 9.00
Upper HH2 TRP 67 - QQG VAL 94 2.00
Upper QB GLU- 68 - QG LYS+ 72 17.75
Upper QG GLU- 68 - HN LYS+ 72 17.75
Upper QG GLU- 68 - QG LYS+ 72 17.75
Upper HG2 GLU- 68 - HG2 LYS+ 72 17.75
Upper HG3 GLU- 68 - HG2 LYS+ 72 17.75
Upper QG GLU- 68 - QE LYS+ 72 17.75
Upper HA VAL 71 - QB LEU 76 7.75
Upper HA VAL 71 - QQD LEU 76 7.75
Upper HA VAL 71 - QQD LEU 82 5.00
Upper QQG VAL 71 - HN ASN 75 4.50
Upper QQG VAL 71 - HN LEU 76 7.75
Upper QQG VAL 71 - HA LEU 76 7.75
Upper QQG VAL 71 - QB LEU 76 7.75
Upper QQG VAL 71 - QQD LEU 76 7.75
Upper QQG VAL 71 - HN GLU- 77 3.75
Upper QQG VAL 71 - QQD LEU 82 5.00
Upper QG2 VAL 71 - QD1 LEU 82 5.00
Upper QG2 VAL 71 - QD2 LEU 82 5.00
Upper HN LYS+ 72 - QQD LEU 76 4.75
Upper QB ASN 74 - QD1 ILE 96 4.00
Upper HN LEU 76 - QB ASN 100 3.00
Upper QQD LEU 76 - QG LYS+ 80 1.50
Upper QQD LEU 76 - HG LEU 82 5.00
Upper QQD LEU 76 - QQD LEU 82 5.00
Upper QQD LEU 76 - HB ILE 96 5.00
Upper QQD LEU 76 - QG2 ILE 96 5.00
Upper QQD LEU 76 - QG1 ILE 96 5.00
Upper QQD LEU 76 - QD1 ILE 96 5.00
Upper QQD LEU 76 - QB ASN 100 3.00
Upper HN TYR 81 - QB TYR 97 4.50
Upper QB LEU 82 - QQG VAL 94 7.00
Upper HB2 LEU 82 - QG1 VAL 94 7.00
Upper HB3 LEU 82 - QG1 VAL 94 7.00
Upper QQD LEU 82 - QQG VAL 94 7.00
Upper QQD LEU 82 - QG1 ILE 96 8.25
Upper QQD LEU 82 - QD1 ILE 96 8.25
Upper QB GLN 83 - HB ILE 95 9.50
Upper QB GLN 83 - QG2 ILE 95 9.50
Upper QB GLN 83 - QD TYR 97 6.00
Upper QB GLN 83 - QE TYR 97 6.00
Upper QG GLN 83 - HB ILE 95 9.50
Upper QG GLN 83 - QD1 ILE 95 9.50
Upper QG GLN 83 - QE TYR 97 6.00
Upper QB PHE 84 - QD PHE 92 4.00
Upper HN ILE 85 - QB TYR 93 7.75
Upper QD1 ILE 85 - QB TYR 93 7.75
- at1g16640: write upl at1g16640.upl
Distance constraint file "at1g16640.upl" written, 1267 upper limits, 1267 assignments.
- at1g16640: distance stat
Residue intra short med long
Total 246 320 184 517
- at1g16640: calc_all 100 command=anneal steps=10000
100 structures selected.
100 random structures created (seed 35621).
Structure annealed in 26 s, f = 3.64441.
Structure annealed in 34 s, f = 48.5162.
Structure annealed in 34 s, f = 3.81329.
Structure annealed in 32 s, f = 6.19807.
Structure annealed in 33 s, f = 5.32352.
Structure annealed in 34 s, f = 6.57879.
Structure annealed in 35 s, f = 52.9706.
Structure annealed in 34 s, f = 3.81821.
Structure annealed in 35 s, f = 64.4924.
Structure annealed in 34 s, f = 3.22049.
Structure annealed in 34 s, f = 6.51314.
Structure annealed in 33 s, f = 6.67472.
Structure annealed in 34 s, f = 53.5754.
Structure annealed in 33 s, f = 2.88638.
Structure annealed in 33 s, f = 14.2551.
Structure annealed in 34 s, f = 10.5887.
Structure annealed in 34 s, f = 47.7196.
Structure annealed in 34 s, f = 5.59990.
Structure annealed in 34 s, f = 12.2218.
Structure annealed in 34 s, f = 4.01162.
Structure annealed in 34 s, f = 12.0833.
Structure annealed in 35 s, f = 25.8722.
Structure annealed in 36 s, f = 50.3483.
Structure annealed in 34 s, f = 7.21489.
Structure annealed in 34 s, f = 22.6402.
Structure annealed in 27 s, f = 8.83502.
Structure annealed in 33 s, f = 21.2740.
Structure annealed in 34 s, f = 49.5667.
Structure annealed in 32 s, f = 5.39373.
Structure annealed in 34 s, f = 5.58412.
Structure annealed in 33 s, f = 8.68890.
Structure annealed in 34 s, f = 7.24899.
Structure annealed in 33 s, f = 6.57693.
Structure annealed in 34 s, f = 6.32263.
Structure annealed in 34 s, f = 9.93719.
Structure annealed in 34 s, f = 49.1214.
Structure annealed in 35 s, f = 58.5248.
Structure annealed in 33 s, f = 4.91861.
Structure annealed in 34 s, f = 39.0570.
Structure annealed in 33 s, f = 7.41184.
Structure annealed in 34 s, f = 10.2404.
Structure annealed in 34 s, f = 63.0228.
Structure annealed in 34 s, f = 44.1015.
Structure annealed in 34 s, f = 8.05056.
Structure annealed in 34 s, f = 5.28333.
Structure annealed in 34 s, f = 7.69810.
Structure annealed in 34 s, f = 6.70935.
Structure annealed in 35 s, f = 38.6118.
Structure annealed in 34 s, f = 10.2286.
Structure annealed in 34 s, f = 3.53173.
Structure annealed in 27 s, f = 15.8624.
Structure annealed in 32 s, f = 4.76452.
Structure annealed in 33 s, f = 15.5321.
Structure annealed in 34 s, f = 7.04195.
Structure annealed in 34 s, f = 5.30999.
Structure annealed in 33 s, f = 6.70592.
Structure annealed in 35 s, f = 43.8125.
Structure annealed in 34 s, f = 6.65724.
Structure annealed in 34 s, f = 11.0301.
Structure annealed in 34 s, f = 45.6120.
Structure annealed in 35 s, f = 58.6800.
Structure annealed in 34 s, f = 53.9699.
Structure annealed in 34 s, f = 4.01398.
Structure annealed in 33 s, f = 6.15360.
Structure annealed in 34 s, f = 4.03387.
Structure annealed in 34 s, f = 22.6457.
Structure annealed in 34 s, f = 6.22494.
Structure annealed in 33 s, f = 8.49939.
Structure annealed in 34 s, f = 7.71755.
Structure annealed in 33 s, f = 2.63545.
Structure annealed in 35 s, f = 50.9385.
Structure annealed in 34 s, f = 39.3615.
Structure annealed in 34 s, f = 6.34517.
Structure annealed in 34 s, f = 7.93612.
Structure annealed in 35 s, f = 51.7239.
Structure annealed in 27 s, f = 43.0302.
Structure annealed in 32 s, f = 5.78800.
Structure annealed in 33 s, f = 4.43509.
Structure annealed in 34 s, f = 7.69123.
Structure annealed in 33 s, f = 3.59257.
Structure annealed in 33 s, f = 5.12642.
Structure annealed in 33 s, f = 5.13264.
Structure annealed in 34 s, f = 5.93051.
Structure annealed in 34 s, f = 6.20624.
Structure annealed in 35 s, f = 67.9637.
Structure annealed in 34 s, f = 44.4766.
Structure annealed in 34 s, f = 53.2627.
Structure annealed in 34 s, f = 12.4865.
Structure annealed in 34 s, f = 7.06220.
Structure annealed in 34 s, f = 22.4327.
Structure annealed in 33 s, f = 3.99074.
Structure annealed in 34 s, f = 48.6491.
Structure annealed in 34 s, f = 4.74953.
Structure annealed in 34 s, f = 44.1846.
Structure annealed in 33 s, f = 8.19770.
Structure annealed in 34 s, f = 41.7452.
Structure annealed in 34 s, f = 7.96173.
Structure annealed in 33 s, f = 4.40529.
Structure annealed in 35 s, f = 51.4396.
Structure annealed in 34 s, f = 2.81042.
100 structures finished in 141 s (1 s/structure).
- at1g16640: overview structures=20 range=8..97 cor pdb full vdw
20 structures selected.
Structural statistics:
str target upper limits van der Waals
function # sum max # sum max
1 2.64 15 9.9 0.41 2 5.9 0.27
2 2.81 12 9.5 0.60 2 4.8 0.31
3 2.89 14 10.0 0.44 2 6.2 0.30
4 3.22 16 10.4 0.50 2 6.7 0.31
5 3.53 20 12.5 0.47 2 6.0 0.25
6 3.59 22 12.7 0.43 3 6.6 0.24
7 3.64 17 12.4 0.51 3 6.6 0.27
8 3.81 22 12.8 0.60 2 6.8 0.30
9 3.82 19 12.8 0.49 2 6.0 0.34
10 3.99 27 13.3 0.45 1 7.9 0.23
11 4.01 18 12.4 0.46 4 7.6 0.30
12 4.01 17 11.8 0.69 3 7.5 0.28
13 4.03 19 12.7 0.60 3 7.4 0.23
14 4.41 29 15.0 0.48 1 6.4 0.27
15 4.44 21 13.3 0.44 6 9.8 0.29
16 4.75 24 14.0 0.72 3 8.3 0.25
17 4.76 23 13.5 0.74 2 10.5 0.30
18 4.92 31 14.5 0.75 4 8.6 0.29
19 5.13 22 13.9 0.88 2 9.5 0.22
20 5.13 28 15.3 0.72 3 8.5 0.27
Ave 3.98 21 12.6 0.57 3 7.4 0.27
+/- 0.73 5 1.6 0.13 1 1.4 0.03
Min 2.64 12 9.5 0.41 1 4.8 0.22
Max 5.13 31 15.3 0.88 6 10.5 0.34
Overview file "at1g16640.ovw" written.
DG coordinate file "at1g16640.cor" written, 20 conformers.
PDB coordinate file "at1g16640.pdb" written, 20 conformers.
- at1g16640: ramachandran file=rama.ps nobackground label
Struct fav add gen dis
------ --- --- --- ---
1 36 38 13 1 (ASN 75)
2 30 46 8 4 (VAL 40, VAL 61, ASN 75, TYR 86)
3 40 33 13 2 (ASN 75, ILE 85)
4 38 39 9 2 (MET 10, ASN 75)
5 37 33 12 6 (LYS+ 56, LYS+ 60, VAL 61, ASN 75, GLU- 77, ASP- 78)
6 33 41 12 2 (VAL 61, ASN 75)
7 24 45 15 4 (PHE 32, LEU 42, LYS+ 56, ASN 75)
8 32 41 8 7 (GLU- 6, VAL 7, SER 21, ASN 75, ASP- 78, TYR 86, HIS 99)
9 36 35 14 3 (LYS+ 56, ARG+ 57, GLU- 59)
10 37 36 10 5 (LYS+ 56, VAL 61, ASN 75, TYR 81, ASP- 87)
11 35 38 11 4 (ALA 2, VAL 61, ASN 75, ASP- 87)
12 26 42 16 4 (ALA 2, LYS+ 55, TRP 67, TYR 86)
13 32 37 12 7 (GLN 8, SER 15, LEU 22, VAL 52, ASN 75, ASP- 87, ILE 96)
14 41 31 9 7 (SER 21, THR 39, LEU 42, ASN 75, ILE 85, ASP- 87, HIS 99)
15 27 40 17 4 (ALA 2, MET 10, VAL 61, ASN 75)
16 34 43 10 1 (GLN 8)
17 27 43 9 9 (SER 15, PHE 32, ASP- 44, THR 51, VAL 61, ASN 75, LEU 76, TYR 86, HIS 99)
18 31 39 14 4 (GLN 8, LYS+ 56, VAL 61, ASN 75)
19 31 41 9 7 (PHE 32, THR 39, GLU- 59, LYS+ 60, ASN 75, LEU 76, ASP- 87)
20 34 35 11 8 (SER 15, LEU 43, THR 51, LYS+ 56, ASN 75, TYR 86, ARG+ 88, MET 101)
all 38% 44% 13% 5%
Postscript file "rama.ps" written.
cyana>
LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University
25-Dec-2004 01:44:27