17-Mar-2005 16:11:55
LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University
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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, 693 chemical shifts.
- peakcheck: read peaks c13no
*** WARNING: Inconsistent heavy atom assignment for peak 1783.
*** WARNING: Inconsistent heavy atom assignment for peak 1784.
*** WARNING: Inconsistent heavy atom assignment for peak 1785.
*** WARNING: Inconsistent heavy atom assignment for peak 1786.
*** WARNING: Inconsistent heavy atom assignment for peak 2591.
Peak list "c13no.peaks" read, 1894 peaks, 1254 assignments.
- peakcheck: atom shift unusual
Atom shift limit1 - limit2
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
6 shifts outside expected range.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
CD PRO 37 51.741 50.962 0.816 3
HB3 PRO 37 1.983 1.986 0.324 7
HD2 PRO 37 3.862 3.722 0.140 1
HB3 PRO 43 2.027 2.026 0.288 8
HN ASP- 44 8.306 8.342 0.036 4
HB3 PRO 46 2.238 2.215 0.039 16
HG3 PRO 46 2.045 1.986 0.059 11
HB2 TYR 59 2.955 2.936 0.037 16
HN THR 64 7.904 7.913 0.030 6
HA ASN 65 4.348 4.336 0.033 7
QE PHE 70 7.566 7.573 0.032 7
HG3 LYS+ 73 1.652 1.655 0.076 8
HB2 ARG+ 78 1.890 1.890 0.031 10
HB3 ARG+ 78 1.959 2.021 0.067 6
HG2 LYS+ 80 1.467 1.536 0.071 8
HB3 LEU 82 1.789 1.777 0.046 10
QD2 LEU 82 0.902 0.901 0.030 15
HB VAL 84 2.171 2.157 0.039 6
HN GLU- 85 8.223 8.241 0.033 4
HB3 GLU- 85 1.752 1.902 0.157 5
20 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
219 1 0.071 HG2 LYS+ 80
398 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
766 2 -0.059 HG3 PRO 46
768 2 -0.059 HG3 PRO 46
1330 2 -0.059 HG3 PRO 46
1331 2 -0.059 HG3 PRO 46
1332 1 -0.059 HG3 PRO 46
1332 2 -0.059 HG3 PRO 46
1333 1 -0.059 HG3 PRO 46
1361 1 -0.030 QD2 LEU 82
1514 1 0.032 QE PHE 70
1567 1 -0.039 HB3 PRO 46
1682 1 -0.046 HB3 LEU 82
1766 1 -0.059 HG3 PRO 46
1769 1 -0.059 HG3 PRO 46
1772 1 -0.030 HB2 TYR 59
1773 1 -0.030 HB2 TYR 59
1822 1 0.036 HN ASP- 44
1930 2 -0.076 HG3 LYS+ 73
2045 1 0.036 HN ASP- 44
2174 1 -0.042 HB3 LEU 82
2197 2 0.139 HB3 GLU- 85
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 0.062 HB3 ARG+ 78
2337 2 0.062 HB3 ARG+ 78
2360 1 0.036 HN ASP- 44
2439 3 -0.779 CD PRO 37
2442 1 0.036 HN ASP- 44
2490 1 -0.039 HB VAL 84
2523 1 0.067 HB3 ARG+ 78
2529 1 -0.036 HB3 LEU 82
2540 1 -0.059 HG3 PRO 46
2545 1 -0.031 HB2 TYR 59
2546 1 -0.037 HB2 TYR 59
2550 1 -0.059 HG3 PRO 46
2552 1 -0.033 HA ASN 65
2570 1 0.052 HB3 ARG+ 78
2571 1 -0.031 HB2 ARG+ 78
2581 2 0.069 HG2 LYS+ 80
2582 2 0.069 HG2 LYS+ 80
2583 2 0.069 HG2 LYS+ 80
2584 1 0.071 HG2 LYS+ 80
2584 2 0.069 HG2 LYS+ 80
2601 2 -0.140 HD2 PRO 37
2601 3 -0.816 CD PRO 37
2615 1 0.030 HN THR 64
54 deviations larger than tolerance.
------------------------------------------------------------
Peak list : n15no
Proton list: bc019267
- peakcheck: read prot bc019267 unknown=warn
Chemical shift list "bc019267.prot" read, 693 chemical shifts.
- peakcheck: read peaks n15no
Peak list "n15no.peaks" read, 1011 peaks, 576 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
HB3 PRO 46 2.238 2.187 0.051 1
HB3 LEU 50 1.315 1.272 0.074 2
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
HA ASN 65 4.348 4.311 0.037 4
QD1 LEU 66 0.275 0.269 0.032 5
HG2 ARG+ 71 1.690 1.671 0.038 2
HB3 LYS+ 73 1.948 1.930 0.036 2
HB2 ASP- 74 2.762 2.732 0.035 2
HG3 LYS+ 80 1.472 1.491 0.030 2
HB3 LEU 82 1.789 1.754 0.035 2
HN VAL 84 7.736 7.742 0.032 10
HB3 GLU- 85 1.752 1.902 0.150 1
HA GLN 89 4.233 4.212 0.031 2
HN ALA 96 8.021 8.023 0.035 9
HA ALA 96 4.307 4.287 0.032 3
17 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
203 1 -0.031 HA GLN 89
302 1 -0.036 HB3 LYS+ 73
418 1 -0.037 HA ASN 65
431 1 -0.074 HB3 LEU 50
471 1 -0.034 HA CYSZ 56
524 1 -0.035 HB2 ASP- 74
532 1 -0.035 HB3 LEU 82
543 1 0.030 HG3 LYS+ 80
554 1 0.032 HN VAL 84
576 1 -0.037 HA ASN 65
628 1 -0.038 HG2 ARG+ 71
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
723 1 -0.032 HA ASN 65
900 1 0.150 HB3 GLU- 85
1559 1 -0.032 QD1 LEU 66
1573 1 -0.037 HA ASN 65
21 deviations larger than tolerance.
------------------------------------------------------------
Peak list : c13noar
Proton list: bc019267
- peakcheck: read prot bc019267 unknown=warn
Chemical shift list "bc019267.prot" read, 693 chemical shifts.
- peakcheck: read peaks c13noar
*** WARNING: Inconsistent heavy atom assignment for peak 140.
*** WARNING: Inconsistent heavy atom assignment for peak 173.
*** WARNING: Inconsistent heavy atom assignment for peak 176.
*** WARNING: Inconsistent heavy atom assignment for peak 179.
*** WARNING: Inconsistent heavy atom assignment for peak 180.
*** WARNING: Inconsistent heavy atom assignment for peak 181.
*** WARNING: Inconsistent heavy atom assignment for peak 182.
*** WARNING: Inconsistent heavy atom assignment for peak 286.
*** WARNING: Inconsistent heavy atom assignment for peak 296.
*** WARNING: Inconsistent heavy atom assignment for peak 297.
*** WARNING: Inconsistent heavy atom assignment for peak 298.
Peak list "c13noar.peaks" read, 238 peaks, 142 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
HB2 PRO 43 2.347 2.319 0.036 2
CD2 HIS 51 120.175 120.575 0.400 7
HB2 CYSZ 56 2.638 2.677 0.039 1
HB3 CYSZ 56 3.245 3.212 0.033 1
HB2 TYR 59 2.955 2.921 0.034 1
5 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
24 3 0.400 CD2 HIS 51
51 1 -0.033 HB3 CYSZ 56
88 1 -0.034 HB2 TYR 59
129 1 -0.036 HB2 PRO 43
190 3 0.400 CD2 HIS 51
191 3 0.400 CD2 HIS 51
192 3 0.400 CD2 HIS 51
269 1 0.039 HB2 CYSZ 56
283 3 0.400 CD2 HIS 51
284 3 0.400 CD2 HIS 51
285 3 0.400 CD2 HIS 51
11 deviations larger than tolerance.
- bc019267: read prot ./bc019267.prot
Chemical shift list "./bc019267.prot" read, 693 chemical shifts.
- bc019267: read peaks ./c13no.peaks assigned integrated
*** WARNING: Inconsistent heavy atom assignment for peak 1783.
Peak list "./c13no.peaks" read, 1250 peaks, 1250 assignments.
- bc019267: peaks set volume=abs(volume)
Volume of 1250 peaks set.
- bc019267: atom shift check
Atom Residue Shift Median Deviation Peaks
CD PRO 37 51.741 50.962 0.779 2
HB3 PRO 43 2.027 2.026 0.288 8
HN ASP- 44 8.306 8.342 0.036 4
HB3 PRO 46 2.238 2.215 0.039 16
HG3 PRO 46 2.045 1.986 0.059 11
HB2 TYR 59 2.955 2.936 0.037 16
HN THR 64 7.904 7.913 0.030 6
HA ASN 65 4.348 4.336 0.033 7
QE PHE 70 7.566 7.573 0.032 7
HG3 LYS+ 73 1.652 1.655 0.076 8
HB2 ARG+ 78 1.890 1.891 0.031 9
HB3 ARG+ 78 1.959 2.021 0.067 6
HG2 LYS+ 80 1.467 1.536 0.071 7
HB3 LEU 82 1.789 1.777 0.046 10
QD2 LEU 82 0.902 0.893 0.030 13
HB VAL 84 2.171 2.157 0.039 6
HN GLU- 85 8.223 8.243 0.033 3
HB3 GLU- 85 1.752 1.902 0.157 5
18 shifts with spread larger than tolerance.
- bc019267: caliba bb=2.0E+06 dmax=5.5
Calibration class: backbone
409 of 1250 peaks, 409 of 1250 assignments selected.
Calibration function: 2.00E+06 * 1/d**6
354 upper limits added, 7 at lower, 0 at upper limit, average 3.30 A.
Calibration class: side-chain
602 of 1250 peaks, 602 of 1250 assignments selected.
602 of 1250 peaks, 602 of 1250 assignments selected.
Calibration function: 3.47E+05 * 1/d**4
465 upper limits added, 44 at lower, 42 at upper limit, average 4.18 A.
Calibration class: methyl
239 of 1250 peaks, 239 of 1250 assignments selected.
Calibration function: 1.16E+05 * 1/d**4
219 upper limits added, 5 at lower, 8 at upper limit, average 4.91 A.
- bc019267: write upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" written, 1038 upper limits, 1038 assignments.
- bc019267: distance delete
1038 distance constraints deleted.
- bc019267: read peaks ./n15no.peaks assigned integrated
Peak list "./n15no.peaks" read, 576 peaks, 576 assignments.
- bc019267: peaks set volume=abs(volume)
Volume of 576 peaks set.
- bc019267: atom shift check
Atom Residue Shift Median Deviation Peaks
HB3 PRO 46 2.238 2.187 0.051 1
HB3 LEU 50 1.315 1.272 0.074 2
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
HA ASN 65 4.348 4.311 0.037 4
HG2 ARG+ 71 1.690 1.671 0.038 2
HB3 LYS+ 73 1.948 1.930 0.036 2
HB2 ASP- 74 2.762 2.732 0.035 2
HG3 LYS+ 80 1.472 1.491 0.030 2
HB3 LEU 82 1.789 1.754 0.035 2
HN VAL 84 7.736 7.742 0.032 9
HB3 GLU- 85 1.752 1.902 0.150 1
HA GLN 89 4.233 4.212 0.031 2
HN ALA 96 8.021 8.023 0.035 9
HA ALA 96 4.307 4.287 0.032 3
16 shifts with spread larger than tolerance.
- bc019267: caliba bb=7.5E+06 dmax=5.5
Calibration class: backbone
416 of 576 peaks, 416 of 576 assignments selected.
Calibration function: 7.50E+06 * 1/d**6
346 upper limits added, 0 at lower, 0 at upper limit, average 3.64 A.
Calibration class: side-chain
116 of 576 peaks, 116 of 576 assignments selected.
116 of 576 peaks, 116 of 576 assignments selected.
Calibration function: 1.30E+06 * 1/d**4
107 upper limits added, 3 at lower, 39 at upper limit, average 5.19 A.
Calibration class: methyl
44 of 576 peaks, 44 of 576 assignments selected.
Calibration function: 4.34E+05 * 1/d**4
44 upper limits added, 0 at lower, 14 at upper limit, average 5.78 A.
- bc019267: write upl n15no_cal.upl
Distance constraint file "n15no_cal.upl" written, 497 upper limits, 497 assignments.
- bc019267: distance delete
497 distance constraints deleted.
- bc019267: atom shift check
Atom Residue Shift Median Deviation Peaks
HB3 PRO 46 2.238 2.187 0.051 1
HB3 LEU 50 1.315 1.272 0.074 2
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
HA ASN 65 4.348 4.311 0.037 4
HG2 ARG+ 71 1.690 1.671 0.038 2
HB3 LYS+ 73 1.948 1.930 0.036 2
HB2 ASP- 74 2.762 2.732 0.035 2
HG3 LYS+ 80 1.472 1.491 0.030 2
HB3 LEU 82 1.789 1.754 0.035 2
HN VAL 84 7.736 7.742 0.032 9
HB3 GLU- 85 1.752 1.902 0.150 1
HA GLN 89 4.233 4.212 0.031 2
HN ALA 96 8.021 8.023 0.035 9
HA ALA 96 4.307 4.287 0.032 3
16 shifts with spread larger than tolerance.
- bc019267: read peaks ./c13noar.peaks assigned integrated
Peak list "./c13noar.peaks" read, 134 peaks, 134 assignments.
- bc019267: peaks set volume=abs(volume)
Volume of 134 peaks set.
- bc019267: caliba bb=9.5E+05 dmax=5.5
Calibration class: backbone
0 of 134 peaks, 0 of 134 assignments selected.
Calibration function: 9.50E+05 * 1/d**6
0 upper limits added.
Calibration class: side-chain
117 of 134 peaks, 117 of 134 assignments selected.
117 of 134 peaks, 117 of 134 assignments selected.
Calibration function: 1.65E+05 * 1/d**4
98 upper limits added, 6 at lower, 0 at upper limit, average 5.43 A.
Calibration class: methyl
17 of 134 peaks, 17 of 134 assignments selected.
Calibration function: 5.50E+04 * 1/d**4
17 upper limits added, 0 at lower, 0 at upper limit, average 6.10 A.
- bc019267: write upl c13no_ar_cal.upl
Distance constraint file "c13no_ar_cal.upl" written, 115 upper limits, 115 assignments.
- bc019267: distance delete
115 distance constraints deleted.
- bc019267: read upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" read, 1038 upper limits, 1038 assignments.
- bc019267: read upl n15no_cal.upl append
Distance constraint file "n15no_cal.upl" read, 497 upper limits, 497 assignments.
- bc019267: read upl c13no_ar_cal.upl append
Distance constraint file "c13no_ar_cal.upl" read, 115 upper limits, 115 assignments.
- bc019267: read upl zinc.upl append
Distance constraint file "zinc.upl" read, 4 upper limits, 4 assignments.
- bc019267: read lol zinc.lol append
Distance constraint file "zinc.lol" read, 4 upper limits, 4 assignments.
- bc019267: distance modify
Too restrictive distance constraints:
limit dmin dmax
Upper HA ASP- 36 - HG2 PRO 37 4.14 4.24 6.05
Number of modified constraints: 864
- bc019267: distance check
Distance constraint Score
Upper HB2 LEU 45 - HA1 GLY 49 13.75
Upper HA SER 63 - HN LYS+ 67 4.00
Upper HB3 LEU 45 - HA1 GLY 49 13.75
Upper HB3 LEU 45 - HA2 GLY 49 13.75
Upper HA2 GLY 47 - HA ILE 61 6.00
Upper HA1 GLY 47 - HA ILE 61 6.00
Upper HA PHE 70 - HB3 HIS 75 6.50
Upper HG12 ILE 61 - HD22 ASN 65 24.25
Upper HG13 ILE 61 - HB3 ASN 65 24.25
Upper HG13 ILE 61 - HD22 ASN 65 24.25
Upper HG12 ILE 61 - HD21 ASN 65 24.25
Upper HG13 ILE 61 - HD21 ASN 65 24.25
Upper HG3 PRO 46 - HB2 TYR 59 19.00
Upper HG3 PRO 46 - HB3 TYR 59 19.00
Upper HB3 PRO 46 - HB3 TYR 59 19.00
Upper HB3 PRO 46 - HB2 TYR 59 19.00
Upper HD3 PRO 46 - HB2 TYR 59 19.00
Upper HD3 PRO 46 - HB3 TYR 59 19.00
Upper HB2 CYSZ 56 - HE1 HIS 69 4.00
Upper HB3 ARG+ 52 - QE TYR 59 17.25
Upper HB3 ARG+ 52 - QD TYR 59 17.25
Upper HB2 ARG+ 52 - QE TYR 59 17.25
Upper HB2 ARG+ 52 - QD TYR 59 17.25
Upper HD3 ARG+ 52 - QE TYR 59 17.25
Upper HB3 HIS 51 - HG LEU 66 8.50
Upper HA HIS 51 - HG LEU 66 8.50
Upper HN ARG+ 52 - HG LEU 66 9.50
Upper QE PHE 60 - HB3 HIS 69 3.00
Upper HE1 HIS 51 - HB2 SER 63 2.50
Upper HB3 CYSZ 56 - HE1 HIS 69 4.00
Upper HB2 HIS 51 - HB2 LEU 66 8.50
Upper HB3 HIS 51 - HB2 LEU 66 8.50
Upper HA1 GLY 49 - QE TYR 59 6.00
Upper HB2 LEU 45 - HD3 ARG+ 52 4.00
Upper HB2 LEU 45 - HD2 ARG+ 52 4.00
Upper HD2 HIS 51 - HA ASP- 62 1.50
Upper HB2 CYS- 53 - HG LEU 66 9.50
Upper HB3 CYS- 53 - HG LEU 66 9.50
Upper HB2 CYS- 53 - HD2 HIS 69 4.50
Upper HB2 CYS- 53 - QE PHE 60 11.50
Upper HB2 CYS- 53 - HN ARG+ 58 7.75
Upper HB3 CYS- 53 - HD2 HIS 69 4.50
Upper HB3 CYS- 53 - QE PHE 60 11.50
Upper HB3 CYS- 53 - HN ARG+ 58 7.75
Upper HB2 CYS- 53 - QE PHE 70 5.50
Upper HB3 CYS- 53 - QE PHE 70 5.50
Upper HA PHE 70 - HD2 HIS 75 6.50
Upper HB2 HIS 51 - HG LEU 66 8.50
Upper HG12 ILE 61 - HB3 ASN 65 24.25
Upper HB2 PRO 46 - HB3 TYR 59 19.00
Upper HB2 PRO 46 - HB2 TYR 59 19.00
Upper HA1 GLY 47 - HD2 HIS 51 2.75
Upper HB2 HIS 51 - HB3 LEU 66 8.50
Upper HA PHE 70 - HB2 HIS 75 6.50
Upper HB3 PRO 46 - QG2 ILE 61 5.50
Upper QG2 ILE 61 - HD22 ASN 65 24.25
Upper QG2 ILE 61 - HD21 ASN 65 24.25
Upper HD2 ARG+ 78 - QD2 LEU 82 7.50
Upper HD3 ARG+ 78 - QD2 LEU 82 7.50
Upper QD2 LEU 45 - HA1 GLY 49 13.75
Upper QD1 LEU 45 - QE TYR 59 16.50
Upper QD2 LEU 45 - QD TYR 59 16.50
Upper QD2 LEU 45 - HA2 GLY 49 13.75
Upper HB3 PHE 41 - QD1 LEU 50 6.00
Upper QD1 ILE 61 - HD22 ASN 65 24.25
Upper HB2 CYS- 53 - QD1 LEU 66 9.50
Upper HB3 CYS- 53 - QD1 LEU 66 9.50
Upper HB2 PHE 60 - QD1 LEU 66 20.00
Upper HE1 HIS 75 - QD2 LEU 79 9.50
Upper HB3 PHE 41 - QD2 LEU 50 6.00
Upper HD2 HIS 75 - QD2 LEU 79 9.50
Upper HB2 PRO 46 - QG2 ILE 61 5.50
Upper HA PRO 46 - QG2 ILE 61 5.50
Upper HA1 GLY 47 - QG2 ILE 61 6.00
Upper HA2 GLY 47 - QG2 ILE 61 6.00
Upper HB3 PHE 60 - QD1 LEU 66 20.00
Upper HA ARG+ 52 - HN PHE 60 12.50
Upper HN ASP- 42 - HA2 GLY 48 2.00
Upper HN CYS- 53 - HN ARG+ 58 7.75
Upper HB3 LEU 45 - HN GLY 49 13.75
Upper HB2 LEU 45 - HN GLY 49 13.75
Upper HN ASP- 42 - HA1 GLY 48 2.00
Upper HN ARG+ 52 - QD TYR 59 17.25
Upper HN CYS- 53 - QE PHE 60 11.50
Upper HN CYS- 53 - QD PHE 60 11.50
Upper HN GLY 49 - QE TYR 59 6.00
Upper HN ARG+ 52 - QE TYR 59 17.25
Upper QD1 ILE 61 - HD21 ASN 65 24.25
Upper QD PHE 70 - HE1 HIS 75 6.50
Upper HZ PHE 60 - HE1 HIS 69 3.00
Upper HE1 HIS 51 - HB3 SER 63 2.50
Upper HA1 GLY 49 - QD TYR 59 6.00
Upper HA2 GLY 49 - QD TYR 59 6.00
Upper HB3 LEU 45 - QD TYR 59 16.50
Upper HB2 LEU 45 - QD TYR 59 16.50
Upper QD PHE 60 - HB3 ASN 65 18.50
Upper QD PHE 60 - HB2 ASN 65 18.50
Upper QD PHE 60 - HB3 LEU 66 20.00
Upper QD PHE 60 - HB2 LEU 66 20.00
Upper QD PHE 60 - HG LEU 66 20.00
Upper QD PHE 60 - HN ASN 65 18.50
Upper HA CYS- 53 - QE PHE 70 5.50
Upper QE PHE 70 - HE1 HIS 75 6.50
Upper HG LEU 66 - QE PHE 70 11.75
Upper QE PHE 60 - HN LEU 66 20.00
Upper QE PHE 60 - HB2 HIS 69 3.00
Upper QE PHE 60 - HG LEU 66 20.00
Upper HG LEU 66 - QD PHE 70 11.75
Upper HB2 CYS- 53 - HZ PHE 60 11.50
Upper HA2 GLY 49 - QE TYR 59 6.00
Upper HD2 ARG+ 52 - QE TYR 59 17.25
Upper HG2 ARG+ 52 - QE TYR 59 17.25
Upper HG3 ARG+ 52 - QE TYR 59 17.25
Upper HB3 CYS- 53 - HZ PHE 60 11.50
Upper HA2 GLY 47 - HD2 HIS 51 2.75
Upper HG LEU 66 - HZ PHE 70 11.75
Upper HA ARG+ 52 - QD PHE 60 12.50
Upper QB ALA 55 - HE1 HIS 75 1.00
Upper HE1 HIS 75 - QD1 LEU 79 9.50
Upper QD1 LEU 45 - QD TYR 59 16.50
Upper QE TYR 87 - QB ALA 92 3.75
Upper HD2 HIS 75 - QD1 LEU 79 9.50
Upper QD TYR 87 - QB ALA 92 3.75
Upper QD2 LEU 45 - QE TYR 59 16.50
Upper ZN CYSZ 56 - NE2 HIS 69 3.00
Upper ZN CYSZ 56 - NE2 HIS 75 0.50
Lower ZN CYSZ 56 - NE2 HIS 69 3.00
Lower ZN CYSZ 56 - NE2 HIS 75 0.50
Upper QB PHE 41 - QQD LEU 50 6.00
Upper HB2 PHE 41 - QD1 LEU 50 6.00
Upper HB2 PHE 41 - QD2 LEU 50 6.00
Upper QD PHE 41 - QQD LEU 50 6.00
Upper QE PHE 41 - QQD LEU 50 6.00
Upper HN ASP- 42 - QA GLY 48 2.00
Upper HA LEU 45 - QB TYR 59 16.50
Upper QB LEU 45 - HN GLY 49 13.75
Upper QB LEU 45 - QA GLY 49 13.75
Upper HB2 LEU 45 - HA2 GLY 49 13.75
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 16.50
Upper QQD LEU 45 - HN GLY 49 13.75
Upper QQD LEU 45 - QA GLY 49 13.75
Upper QD1 LEU 45 - HA1 GLY 49 13.75
Upper QD1 LEU 45 - HA2 GLY 49 13.75
Upper QQD LEU 45 - QD TYR 59 16.50
Upper QQD LEU 45 - QE TYR 59 16.50
Upper QB PRO 46 - QB TYR 59 19.00
Upper QB PRO 46 - QG2 ILE 61 5.50
Upper QG PRO 46 - QB TYR 59 19.00
Upper HG2 PRO 46 - HB2 TYR 59 19.00
Upper HG2 PRO 46 - HB3 TYR 59 19.00
Upper QD PRO 46 - QB TYR 59 19.00
Upper HD2 PRO 46 - HB2 TYR 59 19.00
Upper HD2 PRO 46 - HB3 TYR 59 19.00
Upper QA GLY 47 - HD2 HIS 51 2.75
Upper QA GLY 47 - QG2 ILE 61 6.00
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 4.50
Upper QB HIS 51 - QB LEU 66 8.50
Upper HB3 HIS 51 - HB3 LEU 66 8.50
Upper QB HIS 51 - HG LEU 66 8.50
Upper HE1 HIS 51 - QB SER 63 2.50
Upper QB ARG+ 52 - QD TYR 59 17.25
Upper QB ARG+ 52 - QE TYR 59 17.25
Upper QG ARG+ 52 - QE TYR 59 17.25
Upper QD ARG+ 52 - QE TYR 59 17.25
Upper HN CYS- 53 - QQD LEU 66 9.50
Upper HA CYS- 53 - QQD LEU 66 9.50
Upper QB CYS- 53 - HN ALA 57 9.50
Upper QB CYS- 53 - HN ARG+ 58 7.75
Upper QB CYS- 53 - QE PHE 60 11.50
Upper QB CYS- 53 - HZ PHE 60 11.50
Upper QB CYS- 53 - HG LEU 66 9.50
Upper QB CYS- 53 - QQD LEU 66 9.50
Upper HB2 CYS- 53 - QD2 LEU 66 9.50
Upper HB3 CYS- 53 - QD2 LEU 66 9.50
Upper QB CYS- 53 - HD2 HIS 69 4.50
Upper QB CYS- 53 - QD PHE 70 5.50
Upper QB CYS- 53 - QE PHE 70 5.50
Upper QB CYSZ 56 - HE1 HIS 69 4.00
Upper QB PHE 60 - HN LEU 66 20.00
Upper QB PHE 60 - HG LEU 66 20.00
Upper QB PHE 60 - QQD LEU 66 20.00
Upper HB2 PHE 60 - QD2 LEU 66 20.00
Upper HB3 PHE 60 - QD2 LEU 66 20.00
Upper QD PHE 60 - QB LEU 66 20.00
Upper QD PHE 60 - QQD LEU 66 20.00
Upper QE PHE 60 - QQD LEU 66 20.00
Upper QE PHE 60 - QB HIS 69 3.00
Upper HN ILE 61 - QB ASN 65 24.25
Upper QG2 ILE 61 - QB ASN 65 24.25
Upper QG2 ILE 61 - QD2 ASN 65 24.25
Upper QG1 ILE 61 - QB ASN 65 24.25
Upper HG12 ILE 61 - HB2 ASN 65 24.25
Upper HG13 ILE 61 - HB2 ASN 65 24.25
Upper QG1 ILE 61 - QD2 ASN 65 24.25
Upper QD1 ILE 61 - QD2 ASN 65 24.25
Upper QQD LEU 66 - QD PHE 70 11.75
Upper QQD LEU 66 - QE PHE 70 11.75
Upper QQD LEU 66 - HZ PHE 70 11.75
Upper HE1 HIS 69 - QB HIS 75 3.50
Upper HA PHE 70 - QB HIS 75 6.50
Upper QB PHE 70 - HD2 HIS 75 6.50
Upper QG LYS+ 73 - HN LYS+ 77 5.50
Upper QE LYS+ 73 - QG LYS+ 77 5.50
Upper HD2 HIS 75 - QQD LEU 79 9.50
Upper HE1 HIS 75 - QQD LEU 79 9.50
Upper QG ARG+ 78 - QQD LEU 82 7.50
Upper QD ARG+ 78 - QQD LEU 82 7.50
Upper HD2 ARG+ 78 - QD1 LEU 82 7.50
Upper HD3 ARG+ 78 - QD1 LEU 82 7.50
Upper QB TYR 87 - QB GLU- 91 4.00
Upper QB TYR 87 - QB ALA 92 3.75
Upper QD TYR 87 - QB GLU- 91 4.00
Upper QE TYR 87 - QB GLU- 91 4.00
Upper QG GLN 89 - HN GLU- 93 0.50
- bc019267: write upl bc019267.upl
Distance constraint file "bc019267.upl" written, 860 upper limits, 860 assignments.
- bc019267: read aco bc019267.aco
Angle constraint file "bc019267.aco" read, 42 constraints for 42 angles.
- bc019267: distance stat
Residue intra short med long
Total 267 241 215 141
- bc019267: calc_all 100 command=anneal steps=10000
100 structures selected.
100 random structures created (seed 35621).
Structure annealed in 13 s, f = 1.63251.
Structure annealed in 13 s, f = 1.82744.
Structure annealed in 13 s, f = 0.855972.
Structure annealed in 13 s, f = 2.54355.
Structure annealed in 13 s, f = 1.27630.
Structure annealed in 13 s, f = 0.812845.
Structure annealed in 13 s, f = 3.49487.
Structure annealed in 13 s, f = 1.87790.
Structure annealed in 13 s, f = 1.50444.
Structure annealed in 13 s, f = 3.90694.
Structure annealed in 13 s, f = 0.821878.
Structure annealed in 13 s, f = 1.72941.
Structure annealed in 13 s, f = 14.9691.
Structure annealed in 13 s, f = 1.18879.
Structure annealed in 13 s, f = 1.63323.
Structure annealed in 13 s, f = 4.02127.
Structure annealed in 13 s, f = 3.77679.
Structure annealed in 13 s, f = 1.38375.
Structure annealed in 13 s, f = 1.74840.
Structure annealed in 13 s, f = 3.38231.
Structure annealed in 12 s, f = 1.33306.
Structure annealed in 13 s, f = 1.14441.
Structure annealed in 13 s, f = 1.55020.
Structure annealed in 13 s, f = 1.12871.
Structure annealed in 13 s, f = 10.0930.
Structure annealed in 13 s, f = 2.91360.
Structure annealed in 13 s, f = 1.52520.
Structure annealed in 13 s, f = 1.79035.
Structure annealed in 13 s, f = 1.35500.
Structure annealed in 13 s, f = 2.15490.
Structure annealed in 13 s, f = 1.67993.
Structure annealed in 13 s, f = 1.47770.
Structure annealed in 13 s, f = 0.863800.
Structure annealed in 13 s, f = 1.99538.
Structure annealed in 13 s, f = 3.16579.
Structure annealed in 13 s, f = 2.66383.
Structure annealed in 13 s, f = 0.836152.
Structure annealed in 13 s, f = 1.51973.
Structure annealed in 13 s, f = 3.24096.
Structure annealed in 14 s, f = 1.58841.
Structure annealed in 13 s, f = 0.988444.
Structure annealed in 13 s, f = 1.39923.
Structure annealed in 13 s, f = 3.48555.
Structure annealed in 13 s, f = 1.55243.
Structure annealed in 13 s, f = 2.92995.
Structure annealed in 13 s, f = 5.52965.
Structure annealed in 14 s, f = 1.52385.
Structure annealed in 13 s, f = 1.56713.
Structure annealed in 13 s, f = 2.08787.
Structure annealed in 13 s, f = 1.48301.
Structure annealed in 13 s, f = 2.13844.
Structure annealed in 13 s, f = 0.876918.
Structure annealed in 13 s, f = 1.71572.
Structure annealed in 13 s, f = 1.00449.
Structure annealed in 13 s, f = 1.04431.
Structure annealed in 13 s, f = 1.96296.
Structure annealed in 13 s, f = 1.35712.
Structure annealed in 13 s, f = 1.50358.
Structure annealed in 13 s, f = 3.83136.
Structure annealed in 13 s, f = 3.78439.
Structure annealed in 13 s, f = 5.03153.
Structure annealed in 13 s, f = 1.09480.
Structure annealed in 13 s, f = 1.42251.
Structure annealed in 13 s, f = 1.89031.
Structure annealed in 13 s, f = 2.08610.
Structure annealed in 13 s, f = 2.40119.
Structure annealed in 13 s, f = 1.19814.
Structure annealed in 13 s, f = 0.959083.
Structure annealed in 13 s, f = 1.64643.
Structure annealed in 14 s, f = 1.51715.
Structure annealed in 13 s, f = 15.1554.
Structure annealed in 13 s, f = 2.08203.
Structure annealed in 13 s, f = 1.89672.
Structure annealed in 13 s, f = 2.07078.
Structure annealed in 13 s, f = 2.65188.
Structure annealed in 13 s, f = 2.07399.
Structure annealed in 14 s, f = 1.73537.
Structure annealed in 13 s, f = 1.06221.
Structure annealed in 13 s, f = 2.05989.
Structure annealed in 13 s, f = 1.26590.
Structure annealed in 13 s, f = 1.85118.
Structure annealed in 13 s, f = 1.08954.
Structure annealed in 13 s, f = 2.01424.
Structure annealed in 13 s, f = 1.27177.
Structure annealed in 13 s, f = 1.30688.
Structure annealed in 13 s, f = 2.70632.
Structure annealed in 13 s, f = 1.66871.
Structure annealed in 13 s, f = 1.78370.
Structure annealed in 13 s, f = 1.38197.
Structure annealed in 13 s, f = 2.28513.
Structure annealed in 13 s, f = 1.61974.
Structure annealed in 13 s, f = 0.964219.
Structure annealed in 13 s, f = 1.17463.
Structure annealed in 13 s, f = 2.74050.
Structure annealed in 13 s, f = 1.12075.
Structure annealed in 13 s, f = 2.00421.
Structure annealed in 13 s, f = 2.57028.
Structure annealed in 13 s, f = 1.33148.
Structure annealed in 13 s, f = 0.893115.
Structure annealed in 14 s, f = 1.61166.
100 structures finished in 136 s (1 s/structure).
- bc019267: overview structures=20 range=50..78 cor pdb 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 0.81 3 5.2 0.39 0 0.0 0.00 0 1.3 0.12 0 7.2 2.38
2 0.82 2 5.6 0.37 0 0.0 0.00 0 1.5 0.11 0 8.8 2.05
3 0.84 2 5.8 0.39 0 0.0 0.00 0 1.3 0.09 0 8.9 2.01
4 0.86 3 5.6 0.37 0 0.0 0.00 0 1.5 0.08 0 10.6 2.12
5 0.86 3 5.6 0.37 0 0.0 0.00 0 1.4 0.10 0 8.3 1.84
6 0.88 3 5.8 0.37 0 0.0 0.00 0 1.5 0.14 0 10.7 2.05
7 0.89 3 6.0 0.39 0 0.0 0.00 0 1.4 0.14 0 7.9 2.14
8 0.96 5 5.8 0.40 0 0.0 0.00 0 1.2 0.07 0 8.8 2.33
9 0.96 4 6.3 0.40 0 0.0 0.00 0 1.3 0.09 0 8.1 2.18
10 0.99 5 6.3 0.37 0 0.0 0.00 0 1.7 0.11 0 9.2 2.16
11 1.00 4 5.9 0.39 0 0.0 0.00 0 1.9 0.13 0 9.8 1.83
12 1.04 2 5.8 0.38 0 0.0 0.00 0 2.5 0.18 0 7.3 1.91
13 1.06 5 5.9 0.39 0 0.0 0.00 1 1.7 0.22 0 10.0 2.15
14 1.09 4 6.7 0.38 0 0.0 0.00 0 1.7 0.10 0 9.5 1.54
15 1.09 2 6.3 0.40 0 0.0 0.00 0 2.1 0.15 0 7.7 1.98
16 1.12 6 6.4 0.39 0 0.0 0.00 0 1.8 0.13 0 16.5 3.77
17 1.13 5 6.1 0.39 0 0.0 0.00 0 1.5 0.09 0 14.7 4.01
18 1.14 5 6.4 0.42 0 0.0 0.00 0 1.6 0.12 0 14.2 2.72
19 1.17 5 6.3 0.42 0 0.0 0.01 0 1.4 0.13 0 11.2 3.92
20 1.19 7 6.9 0.40 0 0.0 0.00 0 1.5 0.13 0 7.7 2.10
Ave 1.00 4 6.0 0.39 0 0.0 0.00 0 1.6 0.12 0 9.9 2.36
+/- 0.12 1 0.4 0.01 0 0.0 0.00 0 0.3 0.03 0 2.5 0.69
Min 0.81 2 5.2 0.37 0 0.0 0.00 0 1.2 0.07 0 7.2 1.54
Max 1.19 7 6.9 0.42 0 0.0 0.01 1 2.5 0.22 0 16.5 4.01
Overview file "bc019267.ovw" written.
DG coordinate file "bc019267.cor" written, 20 conformers.
PDB coordinate file "bc019267.pdb" written, 20 conformers.
- bc019267: ramachandran file=rama.ps nobackground label
Struct fav add gen dis
------ --- --- --- ---
1 36 18 1 1 (ARG+ 94)
2 37 12 5 2 (SER 83, TYR 87)
3 39 13 4 0
4 34 17 4 1 (SER 100)
5 37 14 5 0
6 37 14 3 2 (SER 100, TYR 101)
7 38 12 3 3 (GLU- 40, ARG+ 94, SER 100)
8 34 19 1 2 (SER 83, SER 100)
9 38 16 1 1 (SER 100)
10 34 14 6 2 (GLU- 93, SER 100)
11 34 16 6 0
12 37 15 4 0
13 40 13 3 0
14 34 16 6 0
15 31 19 2 4 (VAL 84, GLU- 91, MET 98, SER 100)
16 34 17 2 3 (SER 83, GLU- 91, ARG+ 94)
17 37 13 6 0
18 36 19 1 0
19 37 15 2 2 (ARG+ 52, TYR 101)
20 39 14 2 1 (ARG+ 94)
all 65% 27% 6% 2%
*** ERROR: Graphics file "rama.grf" not found.
*** FATAL ERROR: Program aborted.
MPI_Recv: process in local group is dead (rank 7, MPI_COMM_WORLD)
MPI_Recv: process in local group is dead (rank 6, MPI_COMM_WORLD)
Rank (6, MPI_COMM_WORLD): Call stack within LAM:
Rank (6, MPI_COMM_WORLD): - MPI_Recv()
Rank (6, MPI_COMM_WORLD): - MPI_Bcast()
Rank (6, MPI_COMM_WORLD): - main()
Rank (7, MPI_COMM_WORLD): Call stack within LAM:
Rank (7, MPI_COMM_WORLD): - MPI_Recv()
Rank (7, MPI_COMM_WORLD): - MPI_Bcast()
Rank (7, MPI_COMM_WORLD): - main()
LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University
17-Mar-2005 16:14:48