?? alanin.psf
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PSF 11 !NTITLE REMARKS FILENAME="/usr/people/nonella/xplor/benchmark1/ALANIN.PSF" REMARKS PARAM11.PRO ( from PARAM6A ) REMARKS =========== REMARKS PROTEIN PARAMETERS: REMARKS PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974) REMARKS TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976) REMARKS LENNARD-JONES NONBONDED PARAMETERS WITH SPECIAL TREATMENT OF 1:4 REMARKS CARBON-CARBON INTERACTIONS: JORGENSON ET. AL. REMARKS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1 REMARKS REMARKS DATE:16-Feb-89 11:21:29 created by user: nonella 66 !NATOM 1 MAIN 1 ACE CA CH3E 0.000000E+00 15.0350 0 2 MAIN 1 ACE C C 0.450000 12.0110 0 3 MAIN 1 ACE O O -0.450000 15.9994 0 4 MAIN 2 ALA N NH1 -0.350000 14.0067 0 5 MAIN 2 ALA H H 0.250000 1.00800 0 6 MAIN 2 ALA CA CH1E 0.100000 13.0190 0 7 MAIN 2 ALA CB CH3E 0.000000E+00 15.0350 0 8 MAIN 2 ALA C C 0.450000 12.0110 0 9 MAIN 2 ALA O O -0.450000 15.9994 0 10 MAIN 3 ALA N NH1 -0.350000 14.0067 0 11 MAIN 3 ALA H H 0.250000 1.00800 0 12 MAIN 3 ALA CA CH1E 0.100000 13.0190 0 13 MAIN 3 ALA CB CH3E 0.000000E+00 15.0350 0 14 MAIN 3 ALA C C 0.450000 12.0110 0 15 MAIN 3 ALA O O -0.450000 15.9994 0 16 MAIN 4 ALA N NH1 -0.350000 14.0067 0 17 MAIN 4 ALA H H 0.250000 1.00800 0 18 MAIN 4 ALA CA CH1E 0.100000 13.0190 0 19 MAIN 4 ALA CB CH3E 0.000000E+00 15.0350 0 20 MAIN 4 ALA C C 0.450000 12.0110 0 21 MAIN 4 ALA O O -0.450000 15.9994 0 22 MAIN 5 ALA N NH1 -0.350000 14.0067 0 23 MAIN 5 ALA H H 0.250000 1.00800 0 24 MAIN 5 ALA CA CH1E 0.100000 13.0190 0 25 MAIN 5 ALA CB CH3E 0.000000E+00 15.0350 0 26 MAIN 5 ALA C C 0.450000 12.0110 0 27 MAIN 5 ALA O O -0.450000 15.9994 0 28 MAIN 6 ALA N NH1 -0.350000 14.0067 0 29 MAIN 6 ALA H H 0.250000 1.00800 0 30 MAIN 6 ALA CA CH1E 0.100000 13.0190 0 31 MAIN 6 ALA CB CH3E 0.000000E+00 15.0350 0 32 MAIN 6 ALA C C 0.450000 12.0110 0 33 MAIN 6 ALA O O -0.450000 15.9994 0 34 MAIN 7 ALA N NH1 -0.350000 14.0067 0 35 MAIN 7 ALA H H 0.250000 1.00800 0 36 MAIN 7 ALA CA CH1E 0.100000 13.0190 0 37 MAIN 7 ALA CB CH3E 0.000000E+00 15.0350 0 38 MAIN 7 ALA C C 0.450000 12.0110 0 39 MAIN 7 ALA O O -0.450000 15.9994 0 40 MAIN 8 ALA N NH1 -0.350000 14.0067 0 41 MAIN 8 ALA H H 0.250000 1.00800 0 42 MAIN 8 ALA CA CH1E 0.100000 13.0190 0 43 MAIN 8 ALA CB CH3E 0.000000E+00 15.0350 0 44 MAIN 8 ALA C C 0.450000 12.0110 0 45 MAIN 8 ALA O O -0.450000 15.9994 0 46 MAIN 9 ALA N NH1 -0.350000 14.0067 0 47 MAIN 9 ALA H H 0.250000 1.00800 0 48 MAIN 9 ALA CA CH1E 0.100000 13.0190 0 49 MAIN 9 ALA CB CH3E 0.000000E+00 15.0350 0 50 MAIN 9 ALA C C 0.450000 12.0110 0 51 MAIN 9 ALA O O -0.450000 15.9994 0 52 MAIN 10 ALA N NH1 -0.350000 14.0067 0 53 MAIN 10 ALA H H 0.250000 1.00800 0 54 MAIN 10 ALA CA CH1E 0.100000 13.0190 0 55 MAIN 10 ALA CB CH3E 0.000000E+00 15.0350 0 56 MAIN 10 ALA C C 0.450000 12.0110 0 57 MAIN 10 ALA O O -0.450000 15.9994 0 58 MAIN 11 ALA N NH1 -0.350000 14.0067 0 59 MAIN 11 ALA H H 0.250000 1.00800 0 60 MAIN 11 ALA CA CH1E 0.100000 13.0190 0 61 MAIN 11 ALA CB CH3E 0.000000E+00 15.0350 0 62 MAIN 11 ALA C C 0.450000 12.0110 0 63 MAIN 11 ALA O O -0.450000 15.9994 0 64 MAIN 12 CBX N NH1 -0.350000 14.0067 0 65 MAIN 12 CBX H H 0.250000 1.00800 0 66 MAIN 12 CBX CA CH3E 0.100000 15.0350 0 65 !NBOND: bonds 1 2 2 3 4 6 6 8 8 9 4 5 6 7 2 4 10 12 12 14 14 15 10 11 12 13 8 10 16 18 18 20 20 21 16 17 18 19 14 16 22 24 24 26 26 27 22 23 24 25 20 22 28 30 30 32 32 33 28 29 30 31 26 28 34 36 36 38 38 39 34 35 36 37 32 34 40 42 42 44 44 45 40 41 42 43 38 40 46 48 48 50 50 51 46 47 48 49 44 46 52 54 54 56 56 57 52 53 54 55 50 52 58 60 60 62 62 63 58 59 60 61 56 58 64 66 64 65 62 64 96 !NTHETA: angles 1 2 3 4 6 8 6 4 5 4 6 7 6 8 9 8 6 7 1 2 4 3 2 4 2 4 6 2 4 5 10 12 14 12 10 11 10 12 13 12 14 15 14 12 13 6 8 10 9 8 10 8 10 12 8 10 11 16 18 20 18 16 17 16 18 19 18 20 21 20 18 19 12 14 16 15 14 16 14 16 18 14 16 17 22 24 26 24 22 23 22 24 25 24 26 27 26 24 25 18 20 22 21 20 22 20 22 24 20 22 23 28 30 32 30 28 29 28 30 31 30 32 33 32 30 31 24 26 28 27 26 28 26 28 30 26 28 29 34 36 38 36 34 35 34 36 37 36 38 39 38 36 37 30 32 34 33 32 34 32 34 36 32 34 35 40 42 44 42 40 41 40 42 43 42 44 45 44 42 43 36 38 40 39 38 40 38 40 42 38 40 41 46 48 50 48 46 47 46 48 49 48 50 51 50 48 49 42 44 46 45 44 46 44 46 48 44 46 47 52 54 56 54 52 53 52 54 55 54 56 57 56 54 55 48 50 52 51 50 52 50 52 54 50 52 53 58 60 62 60 58 59 58 60 61 60 62 63 62 60 61 54 56 58 57 56 58 56 58 60 56 58 59 66 64 65 60 62 64 63 62 64 62 64 66 62 64 65 31 !NPHI: dihedrals 2 4 6 8 1 2 4 6 8 10 12 14 4 6 8 10 6 8 10 12 14 16 18 20 10 12 14 16 12 14 16 18 20 22 24 26 16 18 20 22 18 20 22 24 26 28 30 32 22 24 26 28 24 26 28 30 32 34 36 38 28 30 32 34 30 32 34 36 38 40 42 44 34 36 38 40 36 38 40 42 44 46 48 50 40 42 44 46 42 44 46 48 50 52 54 56 46 48 50 52 48 50 52 54 56 58 60 62 52 54 56 58 54 56 58 60 58 60 62 64 60 62 64 66 32 !NIMPHI: impropers 6 4 8 7 2 1 4 3 4 2 6 5 12 10 14 13 8 6 10 9 10 8 12 11 18 16 20 19 14 12 16 15 16 14 18 17 24 22 26 25 20 18 22 21 22 20 24 23 30 28 32 31 26 24 28 27 28 26 30 29 36 34 38 37 32 30 34 33 34 32 36 35 42 40 44 43 38 36 40 39 40 38 42 41 48 46 50 49 44 42 46 45 46 44 48 47 54 52 56 55 50 48 52 51 52 50 54 53 60 58 62 61 56 54 58 57 58 56 60 59 62 60 64 63 64 62 66 65 11 !NDON: donors 4 5 10 11 16 17 22 23 28 29 34 35 40 41 46 47 52 53 58 59 64 65 11 !NACC: acceptors 3 2 9 8 15 14 21 20 27 26 33 32 39 38 45 44 51 50 57 56 63 62 0 !NNB 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33 0 !NGRP 0 0 0 1 0 0 3 0 0 6 0 0 7 0 0 9 0 0 12 0 0 13 0 0 15 0 0 18 0 0 19 0 0 21 0 0 24 0 0 25 0 0 27 0 0 30 0 0 31 0 0 33 0 0 36 0 0 37 0 0 39 0 0 42 0 0 43 0 0 45 0 0 48 0 0 49 0 0 51 0 0 54 0 0 55 0 0 57 0 0 60 0 0 61 0 0 63 0 0?? 快捷鍵說明
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