31-Jan-2005 23:46:16
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> - bc019267: read lib ./cyana-zn.lib
Library file "./cyana-zn.lib" read, 53 residue types.
- bc019267: read seq ./bc019267.seq
Sequence file "./bc019267.seq" read, 67 residues.
- bc019267: peakcheck peaks=c13no,n15no,c13noar prot=bc019267
------------------------------------------------------------
Peak list : c13no
Proton list: bc019267
- peakcheck: read prot bc019267 unknown=warn
Chemical shift list "bc019267.prot" read, 680 chemical shifts.
- peakcheck: read peaks c13no
Peak list "c13no.peaks" read, 1803 peaks, 1128 assignments.
- peakcheck: atom shift unusual
Atom shift limit1 - limit2
HZ PHE 41 5.880 6.190 7.630
CB ARG+ 58 36.158 25.200 35.800
HZ PHE 60 5.889 6.190 7.630
HA LEU 66 2.860 3.130 5.790
QE PHE 70 7.566 5.560 7.510
CE1 HIS 75 141.656 126.600 140.400
NE ARG+ 94 111.868 78.960 89.300
7 shifts outside expected range.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
CD PRO 37 51.741 50.962 0.816 5
HB3 PRO 37 1.983 1.986 0.324 7
HB3 PRO 43 2.027 2.026 0.288 7
HN ASP- 44 8.306 8.342 0.036 4
HG3 PRO 46 2.045 1.987 0.067 11
QE PHE 70 7.566 7.573 0.032 6
HB2 ARG+ 78 1.890 1.891 0.131 11
HB3 ARG+ 78 1.959 2.021 0.062 3
QD2 LEU 82 0.931 0.887 0.044 2
HN GLU- 85 8.223 8.243 0.033 3
HB3 GLU- 85 1.752 1.902 0.157 4
11 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
398 3 -0.779 CD PRO 37
408 3 -0.816 CD PRO 37
410 3 -0.779 CD PRO 37
653 2 0.324 HB3 PRO 37
711 1 0.062 HB3 ARG+ 78
711 2 0.062 HB3 ARG+ 78
763 1 0.288 HB3 PRO 43
768 2 -0.067 HG3 PRO 46
1130 1 -0.044 QD2 LEU 82
1330 2 -0.060 HG3 PRO 46
1331 2 -0.060 HG3 PRO 46
1332 1 -0.054 HG3 PRO 46
1332 2 -0.060 HG3 PRO 46
1333 1 -0.045 HG3 PRO 46
1457 2 0.062 HB3 ARG+ 78
1514 1 0.032 QE PHE 70
1683 1 -0.044 QD2 LEU 82
1766 1 -0.058 HG3 PRO 46
1769 1 -0.058 HG3 PRO 46
1822 1 0.036 HN ASP- 44
2045 1 0.036 HN ASP- 44
2328 1 0.033 HN GLU- 85
2328 2 0.150 HB3 GLU- 85
2329 1 0.157 HB3 GLU- 85
2329 2 0.150 HB3 GLU- 85
2331 2 0.150 HB3 GLU- 85
2336 2 0.131 HB2 ARG+ 78
2337 2 0.131 HB2 ARG+ 78
2360 1 0.036 HN ASP- 44
2438 3 -0.816 CD PRO 37
2439 3 -0.779 CD PRO 37
2442 1 0.036 HN ASP- 44
32 deviations larger than tolerance.
------------------------------------------------------------
Peak list : n15no
Proton list: bc019267
- peakcheck: read prot bc019267 unknown=warn
Chemical shift list "bc019267.prot" read, 680 chemical shifts.
- peakcheck: read peaks n15no
*** WARNING: Inconsistent heavy atom assignment for peak 613.
*** WARNING: Inconsistent heavy atom assignment for peak 1537.
Peak list "n15no.peaks" read, 999 peaks, 545 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
HA LEU 45 4.548 4.587 0.039 1
HB3 PRO 46 2.238 2.187 0.051 1
HA CYSZ 56 4.201 4.174 0.034 2
HB3 CYSZ 56 3.245 3.223 0.032 3
HA ARG+ 58 4.521 4.552 0.033 2
HB3 LYS+ 73 1.948 1.930 0.036 2
HB2 ASP- 74 2.762 2.732 0.035 2
HB3 LEU 82 1.789 1.754 0.035 2
QD2 LEU 82 0.931 0.905 0.035 2
HN VAL 84 7.736 7.742 0.032 9
HB3 GLU- 85 1.752 1.902 0.150 1
HN ALA 96 8.021 8.023 0.035 9
HA ALA 96 4.307 4.287 0.032 3
13 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
59 1 0.035 HN ALA 96
124 1 -0.032 HA ALA 96
302 1 -0.036 HB3 LYS+ 73
471 1 -0.034 HA CYSZ 56
524 1 -0.035 HB2 ASP- 74
532 1 -0.035 HB3 LEU 82
535 1 -0.035 QD2 LEU 82
554 1 0.032 HN VAL 84
655 1 0.033 HA ARG+ 58
662 1 -0.032 HB3 CYSZ 56
667 1 -0.035 HB3 LEU 82
708 1 -0.051 HB3 PRO 46
780 1 0.039 HA LEU 45
900 1 0.150 HB3 GLU- 85
14 deviations larger than tolerance.
------------------------------------------------------------
Peak list : c13noar
Proton list: bc019267
- peakcheck: read prot bc019267 unknown=warn
Chemical shift list "bc019267.prot" read, 680 chemical shifts.
- peakcheck: read peaks c13noar
Peak list "c13noar.peaks" read, 231 peaks, 116 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
HG3 PRO 46 2.045 1.973 0.072 1
HB2 CYSZ 56 2.638 2.677 0.039 1
HB3 CYSZ 56 3.245 3.212 0.033 1
3 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
51 1 -0.033 HB3 CYSZ 56
98 1 -0.072 HG3 PRO 46
269 1 0.039 HB2 CYSZ 56
3 deviations larger than tolerance.
- bc019267: read prot ./bc019267.prot
Chemical shift list "./bc019267.prot" read, 680 chemical shifts.
- bc019267: read peaks ./c13no.peaks assigned integrated
Peak list "./c13no.peaks" read, 1127 peaks, 1127 assignments.
- bc019267: peaks set volume=abs(volume)
Volume of 1127 peaks set.
- bc019267: atom shift check
Atom Residue Shift Median Deviation Peaks
CD PRO 37 51.741 50.962 0.816 5
HB3 PRO 37 1.983 1.986 0.324 6
HB3 PRO 43 2.027 2.026 0.288 7
HN ASP- 44 8.306 8.342 0.036 4
HG3 PRO 46 2.045 1.987 0.067 11
QE PHE 70 7.566 7.573 0.032 6
HB2 ARG+ 78 1.890 1.891 0.131 11
HB3 ARG+ 78 1.959 2.021 0.062 3
QD2 LEU 82 0.931 0.887 0.044 2
HN GLU- 85 8.223 8.250 0.033 2
HB3 GLU- 85 1.752 1.902 0.157 4
11 shifts with spread larger than tolerance.
- bc019267: caliba bb=3.0E+06 dmax=5.5
Calibration class: backbone
380 of 1127 peaks, 380 of 1127 assignments selected.
Calibration function: 3.00E+06 * 1/d**6
325 upper limits added, 3 at lower, 1 at upper limit, average 3.54 A.
Calibration class: side-chain
554 of 1127 peaks, 554 of 1127 assignments selected.
554 of 1127 peaks, 554 of 1127 assignments selected.
Calibration function: 5.21E+05 * 1/d**4
423 upper limits added, 27 at lower, 81 at upper limit, average 4.45 A.
Calibration class: methyl
193 of 1127 peaks, 193 of 1127 assignments selected.
Calibration function: 1.74E+05 * 1/d**4
172 upper limits added, 2 at lower, 23 at upper limit, average 5.14 A.
- bc019267: write upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" written, 920 upper limits, 920 assignments.
- bc019267: distance delete
920 distance constraints deleted.
- bc019267: read peaks ./n15no.peaks assigned integrated
*** WARNING: Inconsistent heavy atom assignment for peak 613.
*** WARNING: Inconsistent heavy atom assignment for peak 1537.
Peak list "./n15no.peaks" read, 545 peaks, 545 assignments.
- bc019267: peaks set volume=abs(volume)
Volume of 545 peaks set.
- bc019267: atom shift check
Atom Residue Shift Median Deviation Peaks
HA LEU 45 4.548 4.587 0.039 1
HB3 PRO 46 2.238 2.187 0.051 1
HA CYSZ 56 4.201 4.174 0.034 2
HB3 CYSZ 56 3.245 3.223 0.032 3
HA ARG+ 58 4.521 4.552 0.033 2
HB3 LYS+ 73 1.948 1.930 0.036 2
HB2 ASP- 74 2.762 2.732 0.035 2
HB3 LEU 82 1.789 1.754 0.035 2
QD2 LEU 82 0.931 0.905 0.035 2
HN VAL 84 7.736 7.742 0.032 8
HB3 GLU- 85 1.752 1.902 0.150 1
HN ALA 96 8.021 8.023 0.035 9
HA ALA 96 4.307 4.287 0.032 3
13 shifts with spread larger than tolerance.
- bc019267: caliba bb=8.5E+06 dmax=5.5
Calibration class: backbone
405 of 545 peaks, 405 of 545 assignments selected.
Calibration function: 8.50E+06 * 1/d**6
335 upper limits added, 0 at lower, 0 at upper limit, average 3.72 A.
Calibration class: side-chain
95 of 545 peaks, 95 of 545 assignments selected.
95 of 545 peaks, 95 of 545 assignments selected.
Calibration function: 1.48E+06 * 1/d**4
90 upper limits added, 0 at lower, 36 at upper limit, average 5.25 A.
Calibration class: methyl
45 of 545 peaks, 45 of 545 assignments selected.
Calibration function: 4.92E+05 * 1/d**4
45 upper limits added, 0 at lower, 17 at upper limit, average 5.88 A.
- bc019267: write upl n15no_cal.upl
Distance constraint file "n15no_cal.upl" written, 470 upper limits, 470 assignments.
- bc019267: distance delete
470 distance constraints deleted.
- bc019267: atom shift check
Atom Residue Shift Median Deviation Peaks
HA LEU 45 4.548 4.587 0.039 1
HB3 PRO 46 2.238 2.187 0.051 1
HA CYSZ 56 4.201 4.174 0.034 2
HB3 CYSZ 56 3.245 3.223 0.032 3
HA ARG+ 58 4.521 4.552 0.033 2
HB3 LYS+ 73 1.948 1.930 0.036 2
HB2 ASP- 74 2.762 2.732 0.035 2
HB3 LEU 82 1.789 1.754 0.035 2
QD2 LEU 82 0.931 0.905 0.035 2
HN VAL 84 7.736 7.742 0.032 8
HB3 GLU- 85 1.752 1.902 0.150 1
HN ALA 96 8.021 8.023 0.035 9
HA ALA 96 4.307 4.287 0.032 3
13 shifts with spread larger than tolerance.
- bc019267: read peaks ./c13noar.peaks assigned integrated
Peak list "./c13noar.peaks" read, 115 peaks, 115 assignments.
- bc019267: peaks set volume=abs(volume)
Volume of 115 peaks set.
- bc019267: caliba bb=1.0E+06 dmax=5.5
Calibration class: backbone
0 of 115 peaks, 0 of 115 assignments selected.
Calibration function: 1.00E+06 * 1/d**6
0 upper limits added.
Calibration class: side-chain
101 of 115 peaks, 101 of 115 assignments selected.
101 of 115 peaks, 101 of 115 assignments selected.
Calibration function: 1.74E+05 * 1/d**4
85 upper limits added, 4 at lower, 0 at upper limit, average 5.53 A.
Calibration class: methyl
14 of 115 peaks, 14 of 115 assignments selected.
Calibration function: 5.79E+04 * 1/d**4
14 upper limits added, 0 at lower, 0 at upper limit, average 5.91 A.
- bc019267: write upl c13no_ar_cal.upl
Distance constraint file "c13no_ar_cal.upl" written, 99 upper limits, 99 assignments.
- bc019267: distance delete
99 distance constraints deleted.
- bc019267: read upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" read, 920 upper limits, 920 assignments.
- bc019267: read upl n15no_cal.upl append
Distance constraint file "n15no_cal.upl" read, 470 upper limits, 470 assignments.
- bc019267: read upl c13no_ar_cal.upl append
Distance constraint file "c13no_ar_cal.upl" read, 99 upper limits, 99 assignments.
- bc019267: read upl zinc.upl append
Distance constraint file "zinc.upl" read, 10 upper limits, 10 assignments.
- bc019267: read lol zinc.lol append
Distance constraint file "zinc.lol" read, 10 upper limits, 10 assignments.
- bc019267: distance modify
Number of modified constraints: 747
- bc019267: distance check
Distance constraint Score
Upper HB2 LEU 45 - HN GLY 49 14.25
Upper HB2 LEU 45 - HA1 GLY 49 14.25
Upper HB3 LEU 45 - HA1 GLY 49 14.25
Upper HA SER 63 - HN LYS+ 67 4.00
Upper HB3 LEU 45 - HA2 GLY 49 14.25
Upper HA PHE 70 - HB3 HIS 75 8.00
Upper HA PHE 70 - HB2 HIS 75 8.00
Upper HG12 ILE 61 - HD21 ASN 65 13.50
Upper HG13 ILE 61 - HD21 ASN 65 13.50
Upper HB2 ASP- 36 - HB2 LEU 79 4.00
Upper HB3 ASP- 36 - HB2 LEU 79 4.00
Upper HG3 PRO 46 - HB2 TYR 59 15.00
Upper HB2 ARG+ 52 - HB2 TYR 59 20.50
Upper HB2 ARG+ 52 - HB3 TYR 59 20.50
Upper HG3 PRO 46 - HB3 TYR 59 15.00
Upper HB3 PRO 46 - HB3 TYR 59 15.00
Upper HB3 PRO 46 - HB2 TYR 59 15.00
Upper HB3 ARG+ 52 - QD TYR 59 20.50
Upper HB2 ARG+ 52 - QD TYR 59 20.50
Upper HA HIS 51 - HG LEU 66 9.00
Upper HG LEU 66 - QE PHE 70 9.75
Upper HN ARG+ 52 - HG LEU 66 10.50
Upper HG2 ARG+ 52 - QE TYR 59 20.50
Upper HG3 ARG+ 52 - QE TYR 59 20.50
Upper QE PHE 60 - HB3 HIS 69 2.00
Upper QE PHE 60 - HB2 HIS 69 2.00
Upper HB2 HIS 51 - HB2 LEU 66 9.00
Upper HB2 HIS 51 - HG LEU 66 9.00
Upper HB3 HIS 51 - HG LEU 66 9.00
Upper HB3 HIS 51 - HB2 LEU 66 9.00
Upper HA1 GLY 49 - QE TYR 59 6.00
Upper HA1 GLY 49 - QD TYR 59 6.00
Upper HB3 ARG+ 52 - QE TYR 59 20.50
Upper HB2 LEU 45 - HD3 ARG+ 52 4.00
Upper HB2 LEU 45 - HD2 ARG+ 52 4.00
Upper HB2 CYS- 53 - HG LEU 66 10.00
Upper HB3 CYS- 53 - HG LEU 66 10.00
Upper HB2 CYS- 53 - HZ PHE 70 7.00
Upper HB2 CYS- 53 - HN ARG+ 58 7.25
Upper HB3 CYS- 53 - HN ARG+ 58 7.25
Upper HB2 CYS- 53 - QE PHE 70 7.00
Upper HB3 CYS- 53 - QE PHE 70 7.00
Upper HB3 PHE 41 - QD1 LEU 50 5.00
Upper HB3 PHE 41 - QD2 LEU 50 5.00
Upper QD2 LEU 45 - HA2 GLY 49 14.25
Upper QD1 LEU 45 - QE TYR 59 14.50
Upper QD2 LEU 45 - QE TYR 59 14.50
Upper QD2 LEU 45 - QD TYR 59 14.50
Upper QD2 LEU 45 - HA1 GLY 49 14.25
Upper HB2 CYS- 53 - QD1 LEU 66 10.00
Upper HB3 CYS- 53 - QD1 LEU 66 10.00
Upper HA ARG+ 52 - HN PHE 60 13.50
Upper HB3 LEU 45 - HN GLY 49 14.25
Upper HN CYS- 53 - HN ARG+ 58 7.25
Upper HA HIS 75 - HN LEU 79 8.00
Upper HG LEU 45 - HN LEU 50 7.25
Upper HN ARG+ 52 - QD TYR 59 20.50
Upper HN CYS- 53 - QE PHE 60 12.00
Upper HN CYS- 53 - HG LEU 66 10.00
Upper HN CYS- 53 - QD PHE 60 12.00
Upper HN GLY 49 - QE TYR 59 6.00
Upper HG13 ILE 61 - HD22 ASN 65 13.50
Upper HG12 ILE 61 - HD22 ASN 65 13.50
Upper QD1 ILE 61 - HD21 ASN 65 13.50
Upper QD1 ILE 61 - HD22 ASN 65 13.50
Upper QE PHE 70 - HE1 HIS 75 8.00
Upper QD PHE 70 - HE1 HIS 75 8.00
Upper HZ PHE 60 - HE1 HIS 69 2.00
Upper HB3 CYSZ 56 - HE1 HIS 69 6.00
Upper HE1 HIS 51 - HB2 SER 63 2.50
Upper HE1 HIS 51 - HB3 SER 63 2.50
Upper HA2 GLY 49 - QD TYR 59 6.00
Upper HB3 LEU 45 - QD TYR 59 14.50
Upper HB2 LEU 45 - QD TYR 59 14.50
Upper QD PHE 60 - HB3 ASN 65 11.50
Upper QD PHE 60 - HB2 ASN 65 11.50
Upper QD PHE 60 - HB3 LEU 66 12.75
Upper QD PHE 60 - HB2 LEU 66 12.75
Upper QD PHE 60 - HG LEU 66 12.75
Upper QD PHE 60 - HN ASN 65 11.50
Upper HA CYS- 53 - QE PHE 70 7.00
Upper QE PHE 60 - HN LEU 66 12.75
Upper HB2 CYS- 53 - QE PHE 60 12.00
Upper HB3 CYS- 53 - QE PHE 60 12.00
Upper QE PHE 60 - HG LEU 66 12.75
Upper HG LEU 66 - QD PHE 70 9.75
Upper HB3 CYS- 53 - HZ PHE 70 7.00
Upper HB2 CYS- 53 - HZ PHE 60 12.00
Upper HD2 HIS 51 - HA ASP- 62 1.50
Upper HA2 GLY 49 - QE TYR 59 6.00
Upper HD3 ARG+ 52 - QE TYR 59 20.50
Upper HD2 ARG+ 52 - QE TYR 59 20.50
Upper HB2 ARG+ 52 - QE TYR 59 20.50
Upper HB3 CYS- 53 - HZ PHE 60 12.00
Upper HA PHE 70 - HD2 HIS 75 8.00
Upper HB2 CYSZ 56 - HE1 HIS 69 6.00
Upper QB ALA 55 - HE1 HIS 75 2.00
Upper HE1 HIS 75 - QD2 LEU 79 8.00
Upper HE1 HIS 75 - QD1 LEU 79 8.00
Upper QD1 LEU 45 - QD TYR 59 14.50
Upper QE TYR 87 - QB ALA 92 3.75
Upper HD2 HIS 75 - QD2 LEU 79 8.00
Upper HD2 HIS 75 - QD1 LEU 79 8.00
Upper QD TYR 87 - QB ALA 92 3.75
Upper ZN CYSZ 56 - NE2 HIS 69 5.00
Upper ZN CYSZ 56 - NE2 HIS 75 2.50
Upper SG CYS- 53 - NE2 HIS 75 0.00
Upper SG CYSZ 56 - NE2 HIS 75 2.50
Upper SG CYSZ 56 - NE2 HIS 69 5.00
Upper SG CYS- 53 - NE2 HIS 69 3.50
Upper NE2 HIS 69 - NE2 HIS 75 4.00
Lower ZN CYSZ 56 - NE2 HIS 69 5.00
Lower ZN CYSZ 56 - NE2 HIS 75 2.50
Lower SG CYSZ 56 - NE2 HIS 75 2.50
Lower SG CYSZ 56 - NE2 HIS 69 5.00
Lower SG CYS- 53 - NE2 HIS 69 3.50
Lower NE2 HIS 69 - NE2 HIS 75 4.00
Upper QB ASP- 36 - QB LEU 79 4.00
Upper HB2 ASP- 36 - HB3 LEU 79 4.00
Upper HB3 ASP- 36 - HB3 LEU 79 4.00
Upper QB PRO 37 - QD PRO 43 0.00
Upper QB PHE 41 - HN LEU 50 5.00
Upper QB PHE 41 - QQD LEU 50 5.00
Upper HB2 PHE 41 - QD1 LEU 50 5.00
Upper HB2 PHE 41 - QD2 LEU 50 5.00
Upper HA LEU 45 - QB TYR 59 14.50
Upper QB LEU 45 - HN GLY 49 14.25
Upper QB LEU 45 - QA GLY 49 14.25
Upper HB2 LEU 45 - HA2 GLY 49 14.25
Upper QB LEU 45 - QD ARG+ 52 4.00
Upper HB3 LEU 45 - HD2 ARG+ 52 4.00
Upper HB3 LEU 45 - HD3 ARG+ 52 4.00
Upper QB LEU 45 - QD TYR 59 14.50
Upper QQD LEU 45 - HN GLY 49 14.25
Upper QQD LEU 45 - QA GLY 49 14.25
Upper QD1 LEU 45 - HA1 GLY 49 14.25
Upper QD1 LEU 45 - HA2 GLY 49 14.25
Upper QQD LEU 45 - QD TYR 59 14.50
Upper QQD LEU 45 - QE TYR 59 14.50
Upper QB PRO 46 - QB TYR 59 15.00
Upper HB2 PRO 46 - HB2 TYR 59 15.00
Upper HB2 PRO 46 - HB3 TYR 59 15.00
Upper QG PRO 46 - QB TYR 59 15.00
Upper HG2 PRO 46 - HB2 TYR 59 15.00
Upper HG2 PRO 46 - HB3 TYR 59 15.00
Upper QG PRO 46 - QD TYR 59 15.00
Upper QA GLY 49 - QD TYR 59 6.00
Upper QA GLY 49 - QE TYR 59 6.00
Upper HN HIS 51 - QB PHE 60 5.00
Upper QB HIS 51 - QB LEU 66 9.00
Upper HB2 HIS 51 - HB3 LEU 66 9.00
Upper HB3 HIS 51 - HB3 LEU 66 9.00
Upper QB HIS 51 - HG LEU 66 9.00
Upper HE1 HIS 51 - QB SER 63 2.50
Upper HN ARG+ 52 - QQD LEU 66 10.50
Upper QB ARG+ 52 - QB TYR 59 20.50
Upper HB3 ARG+ 52 - HB2 TYR 59 20.50
Upper HB3 ARG+ 52 - HB3 TYR 59 20.50
Upper QB ARG+ 52 - QD TYR 59 20.50
Upper QB ARG+ 52 - QE TYR 59 20.50
Upper QG ARG+ 52 - QE TYR 59 20.50
Upper QD ARG+ 52 - QE TYR 59 20.50
Upper HN CYS- 53 - QQD LEU 66 10.00
Upper HA CYS- 53 - QQD LEU 66 10.00
Upper QB CYS- 53 - HN ALA 57 9.00
Upper QB CYS- 53 - QE PHE 60 12.00
Upper QB CYS- 53 - HZ PHE 60 12.00
Upper QB CYS- 53 - QQD LEU 66 10.00
Upper HB2 CYS- 53 - QD2 LEU 66 10.00
Upper HB3 CYS- 53 - QD2 LEU 66 10.00
Upper QB CYS- 53 - QD PHE 70 7.00
Upper QB CYS- 53 - HZ PHE 70 7.00
Upper QB CYSZ 56 - HE1 HIS 69 6.00
Upper QB PHE 60 - HN LEU 66 12.75
Upper QB PHE 60 - QQD LEU 66 12.75
Upper QD PHE 60 - QB LEU 66 12.75
Upper QD PHE 60 - QQD LEU 66 12.75
Upper QE PHE 60 - QQD LEU 66 12.75
Upper HN ILE 61 - QB ASN 65 13.50
Upper QG2 ILE 61 - QD2 ASN 65 13.50
Upper QD1 ILE 61 - QD2 ASN 65 13.50
Upper QQD LEU 66 - QD PHE 70 9.75
Upper QQD LEU 66 - QE PHE 70 9.75
Upper QQD LEU 66 - HZ PHE 70 9.75
Upper HA PHE 70 - QB HIS 75 8.00
Upper QB PHE 70 - QB HIS 75 8.00
Upper QB PHE 70 - HD2 HIS 75 8.00
Upper HN SER 72 - QE LYS+ 76 2.50
Upper QB SER 72 - HN LYS+ 76 2.50
Upper QG LYS+ 73 - HN LYS+ 77 3.00
Upper QE LYS+ 73 - QG LYS+ 77 3.00
Upper HD2 HIS 75 - QQD LEU 79 8.00
Upper HE1 HIS 75 - QQD LEU 79 8.00
Upper QB GLN 81 - HA GLN 89 1.00
Upper QG GLN 81 - HA GLN 89 1.00
Upper QB TYR 87 - QB GLU- 91 4.00
Upper QB TYR 87 - QB ALA 92 3.75
Upper QB TYR 87 - HA TYR 101 0.00
Upper QD TYR 87 - QB GLU- 91 4.00
Upper QE TYR 87 - QB GLU- 91 4.00
- bc019267: write upl bc019267.upl
Distance constraint file "bc019267.upl" written, 738 upper limits, 738 assignments.
- bc019267: read aco bc019267.aco
Angle constraint file "bc019267.aco" read, 47 constraints for 47 angles.
- bc019267: distance stat
Residue intra short med long
Total 217 221 171 138
- bc019267: calc_all 100 command=anneal steps=10000
100 structures selected.
100 random structures created (seed 35621).
Structure annealed in 13 s, f = 3.15079.
Structure annealed in 13 s, f = 4.76488.
Structure annealed in 13 s, f = 3.17638.
Structure annealed in 13 s, f = 2.47777.
Structure annealed in 13 s, f = 5.50792.
Structure annealed in 13 s, f = 25.0848.
Structure annealed in 13 s, f = 5.55378.
Structure annealed in 13 s, f = 2.16995.
Structure annealed in 13 s, f = 2.89938.
Structure annealed in 13 s, f = 4.41868.
Structure annealed in 13 s, f = 4.88492.
Structure annealed in 13 s, f = 10.4204.
Structure annealed in 13 s, f = 8.27165.
Structure annealed in 13 s, f = 2.08118.
Structure annealed in 13 s, f = 14.4197.
Structure annealed in 13 s, f = 2.78204.
Structure annealed in 13 s, f = 2.54051.
Structure annealed in 13 s, f = 2.40670.
Structure annealed in 14 s, f = 2.64534.
Structure annealed in 13 s, f = 2.93012.
Structure annealed in 13 s, f = 3.26349.
Structure annealed in 13 s, f = 2.73834.
Structure annealed in 13 s, f = 1.89800.
Structure annealed in 13 s, f = 2.49766.
Structure annealed in 13 s, f = 2.32139.
Structure annealed in 13 s, f = 11.3659.
Structure annealed in 13 s, f = 2.35163.
Structure annealed in 13 s, f = 3.15148.
Structure annealed in 13 s, f = 6.01269.
Structure annealed in 13 s, f = 23.6065.
Structure annealed in 13 s, f = 3.20750.
Structure annealed in 13 s, f = 1.81635.
Structure annealed in 13 s, f = 2.67090.
Structure annealed in 13 s, f = 2.30987.
Structure annealed in 13 s, f = 5.69746.
Structure annealed in 13 s, f = 1.98730.
Structure annealed in 13 s, f = 24.7432.
Structure annealed in 13 s, f = 2.89402.
Structure annealed in 13 s, f = 2.94101.
Structure annealed in 13 s, f = 19.4395.
Structure annealed in 13 s, f = 2.44836.
Structure annealed in 13 s, f = 2.88301.
Structure annealed in 13 s, f = 2.30400.
Structure annealed in 13 s, f = 2.59713.
Structure annealed in 13 s, f = 5.68312.
Structure annealed in 13 s, f = 2.56680.
Structure annealed in 13 s, f = 27.6784.
Structure annealed in 13 s, f = 2.31748.
Structure annealed in 13 s, f = 2.06706.
Structure annealed in 13 s, f = 2.76909.
Structure annealed in 13 s, f = 2.88609.
Structure annealed in 13 s, f = 3.26336.
Structure annealed in 13 s, f = 2.71117.
Structure annealed in 13 s, f = 5.18971.
Structure annealed in 13 s, f = 2.09794.
Structure annealed in 13 s, f = 15.7247.
Structure annealed in 13 s, f = 3.52208.
Structure annealed in 13 s, f = 2.82655.
Structure annealed in 13 s, f = 3.98049.
Structure annealed in 13 s, f = 2.73925.
Structure annealed in 13 s, f = 29.7863.
Structure annealed in 13 s, f = 2.18572.
Structure annealed in 13 s, f = 2.32291.
Structure annealed in 13 s, f = 2.68423.
Structure annealed in 13 s, f = 2.69878.
Structure annealed in 13 s, f = 6.45820.
Structure annealed in 13 s, f = 3.05535.
Structure annealed in 13 s, f = 3.80801.
Structure annealed in 13 s, f = 24.0183.
Structure annealed in 13 s, f = 6.38975.
Structure annealed in 13 s, f = 4.28084.
Structure annealed in 13 s, f = 2.89280.
Structure annealed in 13 s, f = 8.14583.
Structure annealed in 13 s, f = 2.66681.
Structure annealed in 13 s, f = 3.04902.
Structure annealed in 13 s, f = 4.17085.
Structure annealed in 13 s, f = 3.15164.
Structure annealed in 13 s, f = 1.97825.
Structure annealed in 13 s, f = 28.7116.
Structure annealed in 13 s, f = 2.53607.
Structure annealed in 13 s, f = 2.43012.
Structure annealed in 13 s, f = 5.01642.
Structure annealed in 13 s, f = 7.08385.
Structure annealed in 13 s, f = 5.19811.
Structure annealed in 13 s, f = 2.22149.
Structure annealed in 13 s, f = 2.95724.
Structure annealed in 13 s, f = 7.47845.
Structure annealed in 13 s, f = 51.3610.
Structure annealed in 13 s, f = 2.56103.
Structure annealed in 13 s, f = 1.84143.
Structure annealed in 13 s, f = 3.50677.
Structure annealed in 13 s, f = 4.48157.
Structure annealed in 13 s, f = 2.74646.
Structure annealed in 13 s, f = 2.27273.
Structure annealed in 13 s, f = 3.10852.
Structure annealed in 13 s, f = 2.31130.
Structure annealed in 13 s, f = 3.80230.
Structure annealed in 13 s, f = 5.57205.
Structure annealed in 14 s, f = 2.07108.
Structure annealed in 13 s, f = 2.23699.
100 structures finished in 134 s (1 s/structure).
- bc019267: overview structures=20 range=50..78 cor full vdw
20 structures selected.
Structural statistics:
str target upper limits lower limits van der Waals torsion angles
function # sum max # sum max # sum max # sum max
1 1.82 4 3.7 0.32 0 0.3 0.11 0 2.0 0.20 0 23.5 4.74
2 1.84 4 4.6 0.33 0 0.4 0.11 0 1.9 0.12 0 35.8 4.57
3 1.90 5 5.1 0.31 0 0.4 0.10 0 1.8 0.10 0 30.0 4.86
4 1.98 5 5.1 0.35 0 0.4 0.10 0 2.5 0.17 0 26.5 3.09
5 1.99 4 4.2 0.37 0 0.3 0.12 0 2.2 0.20 1 22.2 5.24
6 2.07 4 4.8 0.49 0 0.3 0.11 1 2.0 0.22 1 25.8 5.41
7 2.07 7 4.7 0.38 0 0.4 0.11 0 2.3 0.11 1 32.0 5.01
8 2.08 5 5.0 0.48 0 0.4 0.11 0 1.8 0.15 0 25.4 4.60
9 2.10 3 4.6 0.49 0 0.4 0.10 0 2.3 0.12 2 33.5 5.65
10 2.17 7 5.2 0.33 0 0.3 0.10 0 1.9 0.19 0 21.7 4.34
11 2.19 2 4.2 0.34 0 0.3 0.11 1 3.5 0.23 1 24.6 5.58
12 2.22 6 5.2 0.37 0 0.3 0.11 0 2.6 0.19 1 27.1 6.01
13 2.24 8 4.7 0.33 0 0.3 0.11 0 2.6 0.20 1 24.8 5.11
14 2.27 5 5.4 0.48 0 0.4 0.11 0 2.2 0.16 0 25.5 4.95
15 2.30 5 4.1 0.33 0 0.4 0.10 0 2.9 0.17 1 36.7 6.61
16 2.31 6 5.5 0.37 0 0.4 0.12 0 2.8 0.19 0 16.6 3.12
17 2.31 5 5.1 0.33 0 0.3 0.11 1 3.0 0.27 1 24.0 5.69
18 2.32 6 4.3 0.43 0 0.3 0.12 0 3.2 0.18 0 21.7 4.60
19 2.32 6 4.5 0.41 0 0.3 0.12 0 3.0 0.19 1 29.6 5.73
20 2.32 6 4.9 0.47 0 0.3 0.11 1 1.9 0.21 1 19.8 5.30
Ave 2.14 5 4.7 0.39 0 0.3 0.11 0 2.4 0.18 1 26.3 5.01
+/- 0.16 1 0.5 0.06 0 0.0 0.01 0 0.5 0.04 1 5.1 0.83
Min 1.82 2 3.7 0.31 0 0.3 0.10 0 1.8 0.10 0 16.6 3.09
Max 2.32 8 5.5 0.49 0 0.4 0.12 1 3.5 0.27 2 36.7 6.61
Overview file "bc019267.ovw" written.
DG coordinate file "bc019267.cor" written, 20 conformers.
- bc019267: ramachandran file=rama.ps nobackground label
Struct fav add gen dis
------ --- --- --- ---
1 36 16 2 2 (GLU- 40, LEU 50)
2 39 14 2 1 (GLU- 90)
3 39 10 4 3 (GLU- 40, SER 88, GLN 89)
4 34 20 1 1 (ALA 95)
5 32 20 3 1 (GLU- 90)
6 36 15 5 0
7 38 12 5 1 (LEU 50)
8 32 20 3 1 (GLU- 90)
9 34 19 3 0
10 37 13 4 2 (GLN 89, GLU- 90)
11 33 17 5 1 (GLU- 40)
12 32 16 5 3 (SER 88, GLU- 90, SER 100)
13 34 19 1 2 (GLU- 40, VAL 84)
14 35 16 2 3 (LEU 50, VAL 84, MET 98)
15 36 13 6 1 (GLU- 40)
16 30 20 3 3 (LEU 50, MET 98, TYR 101)
17 33 16 5 2 (PHE 41, SER 100)
18 34 19 3 0
19 33 17 4 2 (SER 88, ALA 95)
20 34 18 4 0
all 62% 29% 6% 3%
*** ERROR: Cannot open input plot file "rama.grf".
*** FATAL ERROR: Program aborted.
LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University
31-Jan-2005 23:49:07