22-Mar-2005 09:47:49
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
Peak list "c13no.peaks" read, 1888 peaks, 1238 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
19 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
2328 1 0.033 HN 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
49 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
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
15 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
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
1559 1 -0.032 QD1 LEU 66
1573 1 -0.037 HA ASN 65
19 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
Peak list "c13noar.peaks" read, 252 peaks, 131 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
QD2 LEU 45 0.640 0.601 0.044 2
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
4 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
51 1 -0.033 HB3 CYSZ 56
88 1 -0.034 HB2 TYR 59
93 1 -0.044 QD2 LEU 45
228 1 -0.035 QD2 LEU 45
269 1 0.039 HB2 CYSZ 56
5 deviations larger than tolerance.
- bc019267: read prot ./bc019267.prot
Chemical shift list "./bc019267.prot" read, 693 chemical shifts.
- bc019267: atom stereo "QD1 66"
1 stereospecific assignment added.
- bc019267: atom stereo "QD1 50"
1 stereospecific assignment added.
- bc019267: atom stereo "QD2 45"
1 stereospecific assignment added.
- bc019267: atom stereo list
36 ASP- HB2 HB3
37 PRO HB2 HB3
37 PRO HG2 HG3
37 PRO HD2 HD3
38 ASN HB2 HB3
38 ASN HD21 HD22
40 GLU- HB2 HB3
40 GLU- HG2 HG3
41 PHE HB2 HB3
42 ASP- HB2 HB3
43 PRO HB2 HB3
43 PRO HG2 HG3
43 PRO HD2 HD3
44 ASP- HB2 HB3
45 LEU HB2 HB3
45 LEU QD1 QD2 assigned
46 PRO HB2 HB3
46 PRO HG2 HG3
46 PRO HD2 HD3
47 GLY HA1 HA2
48 GLY HA1 HA2
49 GLY HA1 HA2
50 LEU HB2 HB3
50 LEU QD1 QD2 assigned
51 HIS HB2 HB3
52 ARG+ HB2 HB3
52 ARG+ HG2 HG3
52 ARG+ HD2 HD3
52 ARG+ HH11 HH12
52 ARG+ HH21 HH22
53 CYS- HB2 HB3
54 LEU HB2 HB3
54 LEU QD1 QD2
56 CYSZ HB2 HB3
58 ARG+ HB2 HB3
58 ARG+ HG2 HG3
58 ARG+ HD2 HD3
58 ARG+ HH11 HH12
58 ARG+ HH21 HH22
59 TYR HB2 HB3
60 PHE HB2 HB3
61 ILE HG12 HG13
62 ASP- HB2 HB3
63 SER HB2 HB3
65 ASN HB2 HB3
65 ASN HD21 HD22
66 LEU HB2 HB3
66 LEU QD1 QD2 assigned
67 LYS+ HB2 HB3
67 LYS+ HG2 HG3
67 LYS+ HD2 HD3
67 LYS+ HE2 HE3
69 HIS HB2 HB3
70 PHE HB2 HB3
71 ARG+ HB2 HB3
71 ARG+ HG2 HG3
71 ARG+ HD2 HD3
71 ARG+ HH11 HH12
71 ARG+ HH21 HH22
72 SER HB2 HB3
73 LYS+ HB2 HB3
73 LYS+ HG2 HG3
73 LYS+ HD2 HD3
73 LYS+ HE2 HE3
74 ASP- HB2 HB3
75 HIS HB2 HB3
76 LYS+ HB2 HB3
76 LYS+ HG2 HG3
76 LYS+ HD2 HD3
76 LYS+ HE2 HE3
77 LYS+ HB2 HB3
77 LYS+ HG2 HG3
77 LYS+ HD2 HD3
77 LYS+ HE2 HE3
78 ARG+ HB2 HB3
78 ARG+ HG2 HG3
78 ARG+ HD2 HD3
78 ARG+ HH11 HH12
78 ARG+ HH21 HH22
79 LEU HB2 HB3
79 LEU QD1 QD2
80 LYS+ HB2 HB3
80 LYS+ HG2 HG3
80 LYS+ HD2 HD3
80 LYS+ HE2 HE3
81 GLN HB2 HB3
81 GLN HG2 HG3
81 GLN HE21 HE22
82 LEU HB2 HB3
82 LEU QD1 QD2
83 SER HB2 HB3
84 VAL QG1 QG2
85 GLU- HB2 HB3
85 GLU- HG2 HG3
86 PRO HB2 HB3
86 PRO HG2 HG3
86 PRO HD2 HD3
87 TYR HB2 HB3
88 SER HB2 HB3
89 GLN HB2 HB3
89 GLN HG2 HG3
89 GLN HE21 HE22
90 GLU- HB2 HB3
90 GLU- HG2 HG3
91 GLU- HB2 HB3
91 GLU- HG2 HG3
93 GLU- HB2 HB3
93 GLU- HG2 HG3
94 ARG+ HB2 HB3
94 ARG+ HG2 HG3
94 ARG+ HD2 HD3
94 ARG+ HH11 HH12
94 ARG+ HH21 HH22
97 GLY HA1 HA2
98 MET HB2 HB3
98 MET HG2 HG3
99 GLY HA1 HA2
100 SER HB2 HB3
101 TYR HB2 HB3
102 VAL QG1 QG2
3 out of 120 diastereotopic groups are stereospecifically assigned.
- bc019267: read peaks ./c13no.peaks assigned integrated
Peak list "./c13no.peaks" read, 1238 peaks, 1238 assignments.
- bc019267: peaks set volume=abs(volume)
Volume of 1238 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 7
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
17 shifts with spread larger than tolerance.
- bc019267: caliba bb=2.25E+06 dmax=5.5
Calibration class: backbone
406 of 1238 peaks, 406 of 1238 assignments selected.
Calibration function: 2.25E+06 * 1/d**6
351 upper limits added, 7 at lower, 1 at upper limit, average 3.37 A.
Calibration class: side-chain
594 of 1238 peaks, 594 of 1238 assignments selected.
594 of 1238 peaks, 594 of 1238 assignments selected.
Calibration function: 3.91E+05 * 1/d**4
457 upper limits added, 37 at lower, 57 at upper limit, average 4.24 A.
Calibration class: methyl
238 of 1238 peaks, 238 of 1238 assignments selected.
Calibration function: 1.30E+05 * 1/d**4
218 upper limits added, 4 at lower, 13 at upper limit, average 5.04 A.
- bc019267: write upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" written, 1026 upper limits, 1026 assignments.
- bc019267: distance delete
1026 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
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
14 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 5.77 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
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
14 shifts with spread larger than tolerance.
- bc019267: read peaks ./c13noar.peaks assigned integrated
Peak list "./c13noar.peaks" read, 130 peaks, 130 assignments.
- bc019267: peaks set volume=abs(volume)
Volume of 130 peaks set.
- bc019267: caliba bb=9.75E+05 dmax=5.5
Calibration class: backbone
0 of 130 peaks, 0 of 130 assignments selected.
Calibration function: 9.75E+05 * 1/d**6
0 upper limits added.
Calibration class: side-chain
113 of 130 peaks, 113 of 130 assignments selected.
113 of 130 peaks, 113 of 130 assignments selected.
Calibration function: 1.69E+05 * 1/d**4
94 upper limits added, 6 at lower, 0 at upper limit, average 5.42 A.
Calibration class: methyl
17 of 130 peaks, 17 of 130 assignments selected.
Calibration function: 5.64E+04 * 1/d**4
17 upper limits added, 0 at lower, 0 at upper limit, average 5.98 A.
- bc019267: write upl c13no_ar_cal.upl
Distance constraint file "c13no_ar_cal.upl" written, 111 upper limits, 111 assignments.
- bc019267: distance delete
111 distance constraints deleted.
- bc019267: read upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" read, 1026 upper limits, 1026 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, 111 upper limits, 111 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
Number of modified constraints: 812
- bc019267: distance check
Distance constraint Score
Upper HB3 LEU 45 - HN GLY 49 11.75
Upper HB2 LEU 45 - HA1 GLY 49 11.75
Upper HB3 LEU 45 - HA1 GLY 49 11.75
Upper HA SER 63 - HN LYS+ 67 4.00
Upper HB3 LEU 45 - HA2 GLY 49 11.75
Upper HA2 GLY 47 - HA ILE 61 3.00
Upper HA1 GLY 47 - HA ILE 61 3.00
Upper HA PHE 70 - HB3 HIS 75 6.50
Upper HG13 ILE 61 - HB3 ASN 65 23.75
Upper HG12 ILE 61 - HD21 ASN 65 23.75
Upper HG3 PRO 46 - HB2 TYR 59 17.50
Upper HB2 PRO 46 - HB2 TYR 59 17.50
Upper HG3 PRO 46 - HB3 TYR 59 17.50
Upper HB3 PRO 46 - HB3 TYR 59 17.50
Upper HB3 PRO 46 - HB2 TYR 59 17.50
Upper HD3 PRO 46 - HB3 TYR 59 17.50
Upper HB3 ARG+ 52 - QE TYR 59 14.25
Upper HB2 ARG+ 52 - QE TYR 59 14.25
Upper HB2 ARG+ 52 - QD TYR 59 14.25
Upper HD3 ARG+ 52 - QE TYR 59 14.25
Upper HA HIS 51 - HG LEU 66 3.50
Upper HN ARG+ 52 - HG LEU 66 6.00
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 HB3 HIS 51 - HG LEU 66 3.50
Upper HA1 GLY 49 - QE TYR 59 6.00
Upper HA2 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 7.50
Upper HB3 CYS- 53 - HG LEU 66 7.50
Upper HB2 CYS- 53 - HD2 HIS 69 4.50
Upper HB2 CYS- 53 - QE PHE 60 10.75
Upper HB2 CYS- 53 - HN ARG+ 58 7.00
Upper HB3 CYS- 53 - QE PHE 60 10.75
Upper HB2 CYS- 53 - QE PHE 70 5.50
Upper HB2 HIS 51 - HG LEU 66 3.50
Upper HG12 ILE 61 - HB3 ASN 65 23.75
Upper HB2 PRO 46 - HB3 TYR 59 17.50
Upper HD3 PRO 46 - HB2 TYR 59 17.50
Upper QD PHE 60 - HB3 ASN 65 17.50
Upper QD PHE 60 - HB2 ASN 65 17.50
Upper HA PHE 70 - HB2 HIS 75 6.50
Upper QG2 ILE 61 - HD22 ASN 65 23.75
Upper HD2 ARG+ 78 - QD2 LEU 82 7.50
Upper HD3 ARG+ 78 - QD2 LEU 82 7.50
Upper HB3 PHE 60 - QD1 LEU 66 18.00
Upper HA CYS- 53 - QD1 LEU 66 7.50
Upper QD1 LEU 66 - QD PHE 70 11.75
Upper QD PHE 60 - QD1 LEU 66 18.00
Upper QD2 LEU 45 - HA1 GLY 49 11.75
Upper QD1 LEU 45 - QE TYR 59 13.50
Upper QD2 LEU 45 - QD TYR 59 13.50
Upper QD2 LEU 45 - HA2 GLY 49 11.75
Upper QD1 ILE 61 - HD21 ASN 65 23.75
Upper HE1 HIS 75 - QD1 LEU 79 9.50
Upper HB2 CYS- 53 - QD1 LEU 66 7.50
Upper HB3 CYS- 53 - QD1 LEU 66 7.50
Upper HB2 PHE 60 - QD1 LEU 66 18.00
Upper HE1 HIS 75 - QD2 LEU 79 9.50
Upper QB ALA 55 - HE1 HIS 75 1.00
Upper QD PHE 41 - QD2 LEU 50 4.00
Upper QE PHE 41 - QD1 LEU 50 4.00
Upper QD1 LEU 66 - QE PHE 70 11.75
Upper HD2 HIS 75 - QD2 LEU 79 9.50
Upper HD2 HIS 75 - QD1 LEU 79 9.50
Upper HB2 PRO 46 - QG2 ILE 61 4.00
Upper HB3 PRO 46 - QG2 ILE 61 4.00
Upper HA PRO 46 - QG2 ILE 61 4.00
Upper HA ARG+ 52 - HN PHE 60 11.00
Upper HN ASP- 42 - HA2 GLY 48 2.00
Upper HB2 LEU 45 - HN GLY 49 11.75
Upper HN CYS- 53 - HN ARG+ 58 7.00
Upper HN ASP- 42 - HA1 GLY 48 2.00
Upper HB3 CYS- 53 - HN ARG+ 58 7.00
Upper HN ARG+ 52 - QD TYR 59 14.25
Upper HN CYS- 53 - QE PHE 60 10.75
Upper HN CYS- 53 - QD PHE 60 10.75
Upper HN GLY 49 - QE TYR 59 6.00
Upper HG13 ILE 61 - HD21 ASN 65 23.75
Upper HG13 ILE 61 - HD22 ASN 65 23.75
Upper HG12 ILE 61 - HD22 ASN 65 23.75
Upper HN ARG+ 52 - QE TYR 59 14.25
Upper HN CYS- 53 - QD1 LEU 66 7.50
Upper QD2 LEU 45 - HN GLY 49 11.75
Upper QG2 ILE 61 - HD21 ASN 65 23.75
Upper QD1 ILE 61 - HD22 ASN 65 23.75
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 ARG+ 52 - QD TYR 59 14.25
Upper HB3 LEU 45 - QD TYR 59 13.50
Upper HB2 LEU 45 - QD TYR 59 13.50
Upper QD PHE 60 - HB3 LEU 66 18.00
Upper QD PHE 60 - HB2 LEU 66 18.00
Upper QD PHE 60 - HG LEU 66 18.00
Upper QD PHE 60 - HN ASN 65 17.50
Upper HA CYS- 53 - QE PHE 70 5.50
Upper QE PHE 70 - HE1 HIS 75 6.50
Upper HB3 CYS- 53 - QE PHE 70 5.50
Upper HG LEU 66 - QE PHE 70 11.75
Upper QE PHE 60 - HN LEU 66 18.00
Upper QE PHE 60 - HB2 HIS 69 3.00
Upper QE PHE 60 - HG LEU 66 18.00
Upper HG LEU 66 - QD PHE 70 11.75
Upper HB3 CYS- 53 - HD2 HIS 69 4.50
Upper HB2 CYS- 53 - HZ PHE 60 10.75
Upper HD2 ARG+ 52 - QE TYR 59 14.25
Upper HB3 CYS- 53 - HZ PHE 60 10.75
Upper HA PHE 70 - HD2 HIS 75 6.50
Upper HB2 CYSZ 56 - HE1 HIS 69 4.00
Upper HA2 GLY 47 - HD2 HIS 51 2.00
Upper HA1 GLY 47 - HD2 HIS 51 2.00
Upper HG LEU 66 - HZ PHE 70 11.75
Upper HA ARG+ 52 - QD PHE 60 11.00
Upper QD PHE 41 - QD1 LEU 50 4.00
Upper QE PHE 60 - QD1 LEU 66 18.00
Upper QD1 LEU 66 - HZ PHE 70 11.75
Upper QD2 LEU 45 - QE TYR 59 13.50
Upper QE TYR 87 - QB ALA 92 3.75
Upper QD TYR 87 - QB ALA 92 3.75
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 - QD1 LEU 50 4.00
Upper QB PHE 41 - QD2 LEU 50 4.00
Upper HN ASP- 42 - QA GLY 48 2.00
Upper HA LEU 45 - QB TYR 59 13.50
Upper QB LEU 45 - HN GLY 49 11.75
Upper QB LEU 45 - QA GLY 49 11.75
Upper HB2 LEU 45 - HA2 GLY 49 11.75
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 13.50
Upper QD2 LEU 45 - QA GLY 49 11.75
Upper QB PRO 46 - QB TYR 59 17.50
Upper QB PRO 46 - QG2 ILE 61 4.00
Upper QG PRO 46 - QB TYR 59 17.50
Upper HG2 PRO 46 - HB2 TYR 59 17.50
Upper HG2 PRO 46 - HB3 TYR 59 17.50
Upper QD PRO 46 - QB TYR 59 17.50
Upper HD2 PRO 46 - HB2 TYR 59 17.50
Upper HD2 PRO 46 - HB3 TYR 59 17.50
Upper QA GLY 47 - HD2 HIS 51 2.00
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 3.75
Upper QB HIS 51 - HG LEU 66 3.50
Upper HE1 HIS 51 - QB SER 63 2.50
Upper QB ARG+ 52 - QD TYR 59 14.25
Upper QB ARG+ 52 - QE TYR 59 14.25
Upper QD ARG+ 52 - QE TYR 59 14.25
Upper QB CYS- 53 - HN ALA 57 9.50
Upper QB CYS- 53 - HN ARG+ 58 7.00
Upper QB CYS- 53 - QE PHE 60 10.75
Upper QB CYS- 53 - HZ PHE 60 10.75
Upper QB CYS- 53 - HG LEU 66 7.50
Upper QB CYS- 53 - QD1 LEU 66 7.50
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 18.00
Upper QB PHE 60 - HG LEU 66 18.00
Upper QB PHE 60 - QD1 LEU 66 18.00
Upper QD PHE 60 - QB LEU 66 18.00
Upper QE PHE 60 - QB HIS 69 3.00
Upper HN ILE 61 - QB ASN 65 23.75
Upper QG2 ILE 61 - QB ASN 65 23.75
Upper QG2 ILE 61 - QD2 ASN 65 23.75
Upper QG1 ILE 61 - QB ASN 65 23.75
Upper HG12 ILE 61 - HB2 ASN 65 23.75
Upper HG13 ILE 61 - HB2 ASN 65 23.75
Upper QG1 ILE 61 - QD2 ASN 65 23.75
Upper QD1 ILE 61 - QD2 ASN 65 23.75
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, 808 upper limits, 808 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 252 237 202 121
- bc019267: calc_all 100 command=anneal steps=10000
100 structures selected.
100 random structures created (seed 35621).
Structure annealed in 13 s, f = 0.408432.
Structure annealed in 13 s, f = 1.14365.
Structure annealed in 13 s, f = 0.504842.
Structure annealed in 13 s, f = 0.946844.
Structure annealed in 13 s, f = 0.708841.
Structure annealed in 13 s, f = 1.69043.
Structure annealed in 13 s, f = 1.59836.
Structure annealed in 13 s, f = 0.598583.
Structure annealed in 13 s, f = 0.667678.
Structure annealed in 13 s, f = 0.838474.
Structure annealed in 12 s, f = 2.72419.
Structure annealed in 13 s, f = 0.486635.
Structure annealed in 13 s, f = 2.13265.
Structure annealed in 12 s, f = 4.36548.
Structure annealed in 13 s, f = 0.975795.
Structure annealed in 13 s, f = 1.07765.
Structure annealed in 13 s, f = 1.93425.
Structure annealed in 13 s, f = 1.15730.
Structure annealed in 12 s, f = 2.00775.
Structure annealed in 13 s, f = 0.999537.
Structure annealed in 13 s, f = 0.668932.
Structure annealed in 12 s, f = 0.972279.
Structure annealed in 13 s, f = 0.723483.
Structure annealed in 13 s, f = 0.852080.
Structure annealed in 12 s, f = 1.31915.
Structure annealed in 12 s, f = 1.68678.
Structure annealed in 13 s, f = 1.21198.
Structure annealed in 13 s, f = 0.447897.
Structure annealed in 13 s, f = 0.815100.
Structure annealed in 13 s, f = 5.31651.
Structure annealed in 13 s, f = 0.634477.
Structure annealed in 13 s, f = 0.730118.
Structure annealed in 13 s, f = 0.841953.
Structure annealed in 13 s, f = 0.931329.
Structure annealed in 13 s, f = 0.640665.
Structure annealed in 13 s, f = 1.67135.
Structure annealed in 13 s, f = 1.06863.
Structure annealed in 12 s, f = 2.40029.
Structure annealed in 13 s, f = 0.559829.
Structure annealed in 13 s, f = 1.63062.
Structure annealed in 13 s, f = 0.600016.
Structure annealed in 12 s, f = 2.09304.
Structure annealed in 13 s, f = 0.457621.
Structure annealed in 12 s, f = 2.47712.
Structure annealed in 13 s, f = 14.1114.
Structure annealed in 12 s, f = 1.60569.
Structure annealed in 13 s, f = 1.06193.
Structure annealed in 13 s, f = 1.12494.
Structure annealed in 13 s, f = 4.27684.
Structure annealed in 13 s, f = 0.489812.
Structure annealed in 12 s, f = 3.15492.
Structure annealed in 13 s, f = 0.610297.
Structure annealed in 13 s, f = 1.66292.
Structure annealed in 13 s, f = 8.77918.
Structure annealed in 12 s, f = 1.73495.
Structure annealed in 13 s, f = 0.972388.
Structure annealed in 13 s, f = 0.917653.
Structure annealed in 13 s, f = 2.58378.
Structure annealed in 13 s, f = 0.696449.
Structure annealed in 13 s, f = 1.87003.
Structure annealed in 13 s, f = 1.23259.
Structure annealed in 13 s, f = 0.607468.
Structure annealed in 12 s, f = 1.02770.
Structure annealed in 12 s, f = 1.66369.
Structure annealed in 13 s, f = 1.64742.
Structure annealed in 13 s, f = 2.89535.
Structure annealed in 12 s, f = 1.19103.
Structure annealed in 13 s, f = 1.43473.
Structure annealed in 13 s, f = 0.840807.
Structure annealed in 13 s, f = 1.54942.
Structure annealed in 13 s, f = 0.597461.
Structure annealed in 13 s, f = 0.946550.
Structure annealed in 13 s, f = 0.800007.
Structure annealed in 13 s, f = 1.50125.
Structure annealed in 12 s, f = 4.03699.
Structure annealed in 13 s, f = 0.638362.
Structure annealed in 13 s, f = 0.571849.
Structure annealed in 12 s, f = 33.5285.
Structure annealed in 13 s, f = 1.62970.
Structure annealed in 13 s, f = 0.899634.
Structure annealed in 12 s, f = 2.12950.
Structure annealed in 12 s, f = 0.876509.
Structure annealed in 13 s, f = 0.642012.
Structure annealed in 12 s, f = 1.11293.
Structure annealed in 12 s, f = 2.34616.
Structure annealed in 13 s, f = 1.08361.
Structure annealed in 13 s, f = 0.544957.
Structure annealed in 13 s, f = 0.760324.
Structure annealed in 13 s, f = 0.858136.
Structure annealed in 13 s, f = 0.687495.
Structure annealed in 13 s, f = 0.782086.
Structure annealed in 13 s, f = 1.11652.
Structure annealed in 13 s, f = 1.99589.
Structure annealed in 13 s, f = 2.33361.
Structure annealed in 13 s, f = 1.13683.
Structure annealed in 13 s, f = 9.00825.
Structure annealed in 13 s, f = 1.01889.
Structure annealed in 13 s, f = 0.865375.
Structure annealed in 13 s, f = 10.3948.
Structure annealed in 13 s, f = 0.835660.
100 structures finished in 132 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 0.41 1 3.4 0.21 0 0.0 0.00 0 1.4 0.14 0 4.3 1.47
2 0.45 1 2.9 0.21 0 0.0 0.00 0 1.4 0.18 0 11.2 2.53
3 0.46 1 3.8 0.23 0 0.0 0.00 0 1.5 0.09 0 7.4 1.67
4 0.49 2 3.6 0.30 0 0.0 0.01 0 1.2 0.08 0 3.1 1.27
5 0.49 0 3.9 0.19 0 0.0 0.01 0 1.6 0.08 0 7.0 1.34
6 0.50 1 3.9 0.31 0 0.0 0.00 0 1.2 0.06 0 8.3 1.59
7 0.54 1 3.8 0.30 0 0.0 0.01 0 1.6 0.08 0 10.0 3.55
8 0.56 3 3.4 0.34 0 0.0 0.00 0 1.0 0.09 0 8.6 3.25
9 0.57 2 3.7 0.36 0 0.0 0.01 0 1.3 0.11 0 12.2 3.84
10 0.60 2 4.2 0.25 0 0.0 0.00 0 1.6 0.12 0 4.9 1.42
11 0.60 2 3.5 0.36 0 0.0 0.00 0 1.6 0.15 0 4.3 1.09
12 0.60 1 4.2 0.31 0 0.0 0.00 0 1.5 0.12 0 5.6 1.72
13 0.61 3 4.3 0.34 0 0.0 0.00 0 1.3 0.13 0 4.8 1.51
14 0.61 3 4.3 0.24 0 0.0 0.01 0 1.3 0.13 0 5.4 1.02
15 0.63 4 4.1 0.25 0 0.0 0.00 0 1.6 0.11 0 4.3 1.48
16 0.64 3 3.6 0.35 0 0.0 0.00 0 1.4 0.09 0 10.8 3.69
17 0.64 4 3.8 0.24 0 0.0 0.00 0 1.9 0.13 0 2.7 1.09
18 0.64 1 3.3 0.61 0 0.0 0.00 0 1.0 0.09 0 9.0 1.93
19 0.67 2 3.7 0.23 0 0.0 0.00 1 1.9 0.25 0 9.5 2.21
20 0.67 2 3.9 0.24 0 0.0 0.00 0 1.9 0.17 0 15.7 2.83
Ave 0.57 2 3.8 0.29 0 0.0 0.00 0 1.5 0.12 0 7.5 2.02
+/- 7.61E-02 1 0.4 0.09 0 0.0 0.00 0 0.3 0.04 0 3.3 0.90
Min 0.41 0 2.9 0.19 0 0.0 0.00 0 1.0 0.06 0 2.7 1.02
Max 0.67 4 4.3 0.61 0 0.0 0.01 1 1.9 0.25 0 15.7 3.84
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 (SER 83)
2 34 20 2 0
3 35 17 3 1 (GLU- 85)
4 38 11 4 3 (ARG+ 52, GLU- 91, ALA 92)
5 33 18 3 2 (GLU- 85, TYR 101)
6 37 18 1 0
7 36 16 3 1 (ARG+ 52)
8 38 13 3 2 (ARG+ 94, SER 100)
9 37 18 1 0
10 35 14 6 1 (ARG+ 52)
11 31 18 3 4 (ARG+ 52, ARG+ 94, SER 100, TYR 101)
12 37 14 4 1 (SER 100)
13 35 17 3 1 (ARG+ 94)
14 38 14 4 0
15 32 17 3 4 (ARG+ 52, GLU- 85, MET 98, SER 100)
16 36 19 0 1 (VAL 84)
17 37 14 4 1 (ARG+ 52)
18 35 16 4 1 (MET 98)
19 36 17 2 1 (MET 98)
20 37 14 3 2 (MET 98, SER 100)
all 64% 29% 5% 2%
*** ERROR: Graphics file "rama.grf" not found.
*** FATAL ERROR: Program aborted.
MPI_Recv: process in local group is dead (rank 10, MPI_COMM_WORLD)
MPI_Recv: process in local group is dead (rank 6, MPI_COMM_WORLD)
MPI_Recv: process in local group is dead (rank 7, 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()
Rank (10, MPI_COMM_WORLD): Call stack within LAM:
Rank (10, MPI_COMM_WORLD): - MPI_Recv()
Rank (10, MPI_COMM_WORLD): - MPI_Bcast()
Rank (10, MPI_COMM_WORLD): - main()
LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University
22-Mar-2005 09:50:39