remarks XPACK.INP remarks test the crystallographic packing facility parameter @CNS_TOPPAR:protein.param end {* read a ca trace *} struc data_cns_mtf _cns_mtf.title ; FILENAME="/data/rwgk/test/tmp.mtf" - parameter file PARAM19 - PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974) TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976) JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1 DATE:18-Nov-98 14:17:55 created by user: rwgk VERSION:0.4a ; loop_ _cns_mtf_atom.id _cns_mtf_atom.segment_id _cns_mtf_atom.residue_id _cns_mtf_atom.residue_name _cns_mtf_atom.atom_name _cns_mtf_atom.chemical_type _cns_mtf_atom.charge _cns_mtf_atom.atom_mass 1 ' ' '1' 'LYS' 'CA' 'CH1E' 0.250000 13.0190 2 ' ' '2' 'GLN' 'CA' 'CH1E' 0.100000 13.0190 3 ' ' '3' 'PHE' 'CA' 'CH1E' 0.100000 13.0190 4 ' ' '4' 'THR' 'CA' 'CH1E' 0.100000 13.0190 5 ' ' '5' 'LYS' 'CA' 'CH1E' 0.100000 13.0190 6 ' ' '6' 'CYS' 'CA' 'CH1E' 0.100000 13.0190 7 ' ' '7' 'GLU' 'CA' 'CH1E' 0.100000 13.0190 8 ' ' '8' 'LEU' 'CA' 'CH1E' 0.100000 13.0190 9 ' ' '9' 'SER' 'CA' 'CH1E' 0.100000 13.0190 10 ' ' '10' 'GLN' 'CA' 'CH1E' 0.100000 13.0190 11 ' ' '11' 'LEU' 'CA' 'CH1E' 0.100000 13.0190 12 ' ' '12' 'LEU' 'CA' 'CH1E' 0.100000 13.0190 13 ' ' '13' 'LYS' 'CA' 'CH1E' 0.100000 13.0190 14 ' ' '14' 'ASP' 'CA' 'CH1E' 0.100000 13.0190 15 ' ' '15' 'ILE' 'CA' 'CH1E' 0.100000 13.0190 16 ' ' '16' 'ASP' 'CA' 'CH1E' 0.100000 13.0190 17 ' ' '17' 'GLY' 'CA' 'CH2E' 0.100000 14.0270 18 ' ' '18' 'TYR' 'CA' 'CH1E' 0.100000 13.0190 19 ' ' '19' 'GLY' 'CA' 'CH2E' 0.100000 14.0270 20 ' ' '20' 'GLY' 'CA' 'CH2E' 0.100000 14.0270 21 ' ' '21' 'ILE' 'CA' 'CH1E' 0.100000 13.0190 22 ' ' '22' 'ALA' 'CA' 'CH1E' 0.100000 13.0190 23 ' ' '23' 'LEU' 'CA' 'CH1E' 0.100000 13.0190 24 ' ' '24' 'PRO' 'CA' 'CH1E' 0.100000 13.0190 25 ' ' '25' 'GLU' 'CA' 'CH1E' 0.100000 13.0190 26 ' ' '26' 'LEU' 'CA' 'CH1E' 0.100000 13.0190 27 ' ' '27' 'ILE' 'CA' 'CH1E' 0.100000 13.0190 28 ' ' '28' 'CYS' 'CA' 'CH1E' 0.100000 13.0190 29 ' ' '29' 'THR' 'CA' 'CH1E' 0.100000 13.0190 30 ' ' '30' 'MET' 'CA' 'CH1E' 0.100000 13.0190 31 ' ' '31' 'PHE' 'CA' 'CH1E' 0.100000 13.0190 32 ' ' '32' 'HIS' 'CA' 'CH1E' 0.100000 13.0190 33 ' ' '33' 'THR' 'CA' 'CH1E' 0.100000 13.0190 34 ' ' '34' 'SER' 'CA' 'CH1E' 0.100000 13.0190 35 ' ' '35' 'GLY' 'CA' 'CH2E' 0.100000 14.0270 36 ' ' '36' 'TYR' 'CA' 'CH1E' 0.100000 13.0190 37 ' ' '37' 'ASP' 'CA' 'CH1E' 0.100000 13.0190 38 ' ' '38' 'THR' 'CA' 'CH1E' 0.100000 13.0190 39 ' ' '39' 'GLN' 'CA' 'CH1E' 0.100000 13.0190 40 ' ' '40' 'ALA' 'CA' 'CH1E' 0.100000 13.0190 41 ' ' '41' 'ILE' 'CA' 'CH1E' 0.100000 13.0190 42 ' ' '42' 'VAL' 'CA' 'CH1E' 0.100000 13.0190 43 ' ' '43' 'GLU' 'CA' 'CH1E' 0.100000 13.0190 44 ' ' '44' 'ASN' 'CA' 'CH1E' 0.100000 13.0190 45 ' ' '45' 'ASN' 'CA' 'CH1E' 0.100000 13.0190 46 ' ' '46' 'GLU' 'CA' 'CH1E' 0.100000 13.0190 47 ' ' '47' 'SER' 'CA' 'CH1E' 0.100000 13.0190 48 ' ' '48' 'THR' 'CA' 'CH1E' 0.100000 13.0190 49 ' ' '49' 'GLU' 'CA' 'CH1E' 0.100000 13.0190 50 ' ' '50' 'TYR' 'CA' 'CH1E' 0.100000 13.0190 51 ' ' '51' 'GLY' 'CA' 'CH2E' 0.100000 14.0270 52 ' ' '52' 'LEU' 'CA' 'CH1E' 0.100000 13.0190 53 ' ' '53' 'PHE' 'CA' 'CH1E' 0.100000 13.0190 54 ' ' '54' 'GLN' 'CA' 'CH1E' 0.100000 13.0190 55 ' ' '55' 'ILE' 'CA' 'CH1E' 0.100000 13.0190 56 ' ' '56' 'SER' 'CA' 'CH1E' 0.100000 13.0190 57 ' ' '57' 'ASN' 'CA' 'CH1E' 0.100000 13.0190 58 ' ' '58' 'LYS' 'CA' 'CH1E' 0.100000 13.0190 59 ' ' '59' 'LEU' 'CA' 'CH1E' 0.100000 13.0190 60 ' ' '60' 'TRP' 'CA' 'CH1E' 0.100000 13.0190 61 ' ' '61' 'CYS' 'CA' 'CH1E' 0.100000 13.0190 62 ' ' '62' 'LYS' 'CA' 'CH1E' 0.100000 13.0190 63 ' ' '63' 'SER' 'CA' 'CH1E' 0.100000 13.0190 64 ' ' '64' 'SER' 'CA' 'CH1E' 0.100000 13.0190 65 ' ' '65' 'GLN' 'CA' 'CH1E' 0.100000 13.0190 66 ' ' '66' 'VAL' 'CA' 'CH1E' 0.100000 13.0190 67 ' ' '67' 'PRO' 'CA' 'CH1E' 0.100000 13.0190 68 ' ' '68' 'GLN' 'CA' 'CH1E' 0.100000 13.0190 69 ' ' '69' 'SER' 'CA' 'CH1E' 0.100000 13.0190 70 ' ' '70' 'ARG' 'CA' 'CH1E' 0.100000 13.0190 71 ' ' '71' 'ASN' 'CA' 'CH1E' 0.100000 13.0190 72 ' ' '72' 'ILE' 'CA' 'CH1E' 0.100000 13.0190 73 ' ' '73' 'CYS' 'CA' 'CH1E' 0.100000 13.0190 74 ' ' '74' 'ASP' 'CA' 'CH1E' 0.100000 13.0190 75 ' ' '75' 'ILE' 'CA' 'CH1E' 0.100000 13.0190 76 ' ' '76' 'SER' 'CA' 'CH1E' 0.100000 13.0190 77 ' ' '77' 'CYS' 'CA' 'CH1E' 0.100000 13.0190 78 ' ' '78' 'ASP' 'CA' 'CH1E' 0.100000 13.0190 79 ' ' '79' 'LYS' 'CA' 'CH1E' 0.100000 13.0190 80 ' ' '80' 'PHE' 'CA' 'CH1E' 0.100000 13.0190 81 ' ' '81' 'LEU' 'CA' 'CH1E' 0.100000 13.0190 82 ' ' '82' 'ASP' 'CA' 'CH1E' 0.100000 13.0190 83 ' ' '83' 'ASP' 'CA' 'CH1E' 0.100000 13.0190 84 ' ' '84' 'ASP' 'CA' 'CH1E' 0.100000 13.0190 85 ' ' '85' 'ILE' 'CA' 'CH1E' 0.100000 13.0190 86 ' ' '86' 'THR' 'CA' 'CH1E' 0.100000 13.0190 87 ' ' '87' 'ASP' 'CA' 'CH1E' 0.100000 13.0190 88 ' ' '88' 'ASP' 'CA' 'CH1E' 0.100000 13.0190 89 ' ' '89' 'ILE' 'CA' 'CH1E' 0.100000 13.0190 90 ' ' '90' 'MET' 'CA' 'CH1E' 0.100000 13.0190 91 ' ' '91' 'CYS' 'CA' 'CH1E' 0.100000 13.0190 92 ' ' '92' 'ALA' 'CA' 'CH1E' 0.100000 13.0190 93 ' ' '93' 'LYS' 'CA' 'CH1E' 0.100000 13.0190 94 ' ' '94' 'LYS' 'CA' 'CH1E' 0.100000 13.0190 95 ' ' '95' 'ILE' 'CA' 'CH1E' 0.100000 13.0190 96 ' ' '96' 'LEU' 'CA' 'CH1E' 0.100000 13.0190 97 ' ' '97' 'ASP' 'CA' 'CH1E' 0.100000 13.0190 98 ' ' '98' 'ILE' 'CA' 'CH1E' 0.100000 13.0190 99 ' ' '99' 'LYS' 'CA' 'CH1E' 0.100000 13.0190 100 ' ' '100' 'GLY' 'CA' 'CH2E' 0.100000 14.0270 101 ' ' '101' 'ILE' 'CA' 'CH1E' 0.100000 13.0190 102 ' ' '102' 'ASP' 'CA' 'CH1E' 0.100000 13.0190 103 ' ' '103' 'TYR' 'CA' 'CH1E' 0.100000 13.0190 104 ' ' '104' 'TRP' 'CA' 'CH1E' 0.100000 13.0190 105 ' ' '105' 'LEU' 'CA' 'CH1E' 0.100000 13.0190 106 ' ' '106' 'ALA' 'CA' 'CH1E' 0.100000 13.0190 107 ' ' '107' 'HIS' 'CA' 'CH1E' 0.100000 13.0190 108 ' ' '108' 'LYS' 'CA' 'CH1E' 0.100000 13.0190 109 ' ' '109' 'ALA' 'CA' 'CH1E' 0.100000 13.0190 110 ' ' '110' 'LEU' 'CA' 'CH1E' 0.100000 13.0190 111 ' ' '111' 'CYS' 'CA' 'CH1E' 0.100000 13.0190 112 ' ' '112' 'THR' 'CA' 'CH1E' 0.100000 13.0190 113 ' ' '113' 'GLU' 'CA' 'CH1E' 0.100000 13.0190 114 ' ' '114' 'LYS' 'CA' 'CH1E' 0.100000 13.0190 115 ' ' '115' 'LEU' 'CA' 'CH1E' 0.100000 13.0190 116 ' ' '116' 'GLU' 'CA' 'CH1E' 0.100000 13.0190 117 ' ' '117' 'GLN' 'CA' 'CH1E' 0.100000 13.0190 118 ' ' '118' 'TRP' 'CA' 'CH1E' 0.100000 13.0190 119 ' ' '119' 'LEU' 'CA' 'CH1E' 0.100000 13.0190 120 ' ' '120' 'CYS' 'CA' 'CH1E' 0.100000 13.0190 121 ' ' '121' 'GLU' 'CA' 'CH1E' 0.100000 13.0190 122 ' ' '122' 'LYS' 'CA' 'CH1E' 0.100000 13.0190 123 ' ' '123' 'LEU' 'CA' 'CH1E' 0.100000 13.0190 -1 ' ' ' ' ' ' ' ' ' ' -1.00000 -1.00000 loop_ _cns_mtf_bond.id[1] _cns_mtf_bond.id[2] -1 -1 loop_ _cns_mtf_angle.id[1] _cns_mtf_angle.id[2] _cns_mtf_angle.id[3] -1 -1 -1 loop_ _cns_mtf_dihedral.id[1] _cns_mtf_dihedral.id[2] _cns_mtf_dihedral.id[3] _cns_mtf_dihedral.id[4] -1 -1 -1 -1 loop_ _cns_mtf_improper.id[1] _cns_mtf_improper.id[2] _cns_mtf_improper.id[3] _cns_mtf_improper.id[4] -1 -1 -1 -1 loop_ _cns_mtf_explicit_nonbonded_exclusion.inb -1 loop_ _cns_mtf_explicit_nonbonded_exclusion.iblo 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 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 -1 loop_ _cns_mtf_group_linked_list.first_atom_id 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 -1 end coor REMARK FILENAME="" REMARK - parameter file PARAM19 - REMARK PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974) REMARK TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976) REMARK JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1 REMARK DATE: 8-SEP-86 14:23:36 created by user: BRUNGER ATOM 1 CA LYS 1 7.781 27.092 15.335 0.00 12.00 ATOM 2 CA GLN 2 8.641 26.707 11.942 0.00 12.00 ATOM 3 CA PHE 3 11.898 28.359 10.550 0.00 12.00 ATOM 4 CA THR 4 13.634 30.109 7.535 0.00 12.00 ATOM 5 CA LYS 5 15.403 26.982 6.209 0.00 12.00 ATOM 6 CA CYS 6 18.644 28.776 7.415 0.00 12.00 ATOM 7 CA GLU 7 18.999 28.489 11.108 0.00 12.00 ATOM 8 CA LEU 8 17.849 25.008 10.534 0.00 12.00 ATOM 9 CA SER 9 21.181 25.164 8.586 0.00 12.00 ATOM 10 CA GLN 10 23.379 26.866 11.224 0.00 12.00 ATOM 11 CA LEU 11 21.773 24.849 14.222 0.00 12.00 ATOM 12 CA LEU 12 22.318 21.705 12.129 0.00 12.00 ATOM 13 CA LYS 13 25.914 21.819 10.462 0.00 12.00 ATOM 14 CA ASP 14 26.729 19.567 13.461 0.00 12.00 ATOM 15 CA ILE 15 24.715 16.642 12.345 0.00 12.00 ATOM 16 CA ASP 16 25.365 15.950 8.674 0.00 12.00 ATOM 17 CA GLY 17 27.821 13.431 7.429 0.00 12.00 ATOM 18 CA TYR 18 28.327 10.841 9.869 0.00 12.00 ATOM 19 CA GLY 19 25.109 9.042 10.357 0.00 12.00 ATOM 20 CA GLY 20 25.811 7.474 7.062 0.00 12.00 ATOM 21 CA ILE 21 23.667 10.281 6.020 0.00 12.00 ATOM 22 CA ALA 22 24.683 13.766 4.722 0.00 12.00 ATOM 23 CA LEU 23 22.865 17.195 4.870 0.00 12.00 ATOM 24 CA PRO 24 20.480 17.725 2.811 0.00 12.00 ATOM 25 CA GLU 25 18.860 14.438 2.320 0.00 12.00 ATOM 26 CA LEU 26 17.932 15.488 6.077 0.00 12.00 ATOM 27 CA ILE 27 17.194 18.994 4.844 0.00 12.00 ATOM 28 CA CYS 28 14.583 17.598 2.368 0.00 12.00 ATOM 29 CA THR 29 12.856 15.480 5.080 0.00 12.00 ATOM 30 CA MET 30 13.102 18.570 7.148 0.00 12.00 ATOM 31 CA PHE 31 10.633 19.991 4.696 0.00 12.00 ATOM 32 CA HIS 32 8.926 16.804 3.817 0.00 12.00 ATOM 33 CA THR 33 8.084 14.992 7.064 0.00 12.00 ATOM 34 CA SER 34 5.740 17.455 8.390 0.00 12.00 ATOM 35 CA GLY 35 7.826 19.626 8.185 0.00 12.00 ATOM 36 CA TYR 36 9.980 21.715 10.374 0.00 12.00 ATOM 37 CA ASP 37 7.407 23.172 12.792 0.00 12.00 ATOM 38 CA THR 38 8.069 22.085 16.410 0.00 12.00 ATOM 39 CA GLN 39 4.630 21.899 17.697 0.00 12.00 ATOM 40 CA ALA 40 3.908 19.490 14.729 0.00 12.00 ATOM 41 CA ILE 41 2.106 16.493 16.272 0.00 12.00 ATOM 42 CA VAL 42 0.094 13.911 14.382 0.00 12.00 ATOM 43 CA GLU 43 -1.459 10.414 15.028 0.00 12.00 ATOM 44 CA ASN 44 0.377 8.201 12.496 0.00 12.00 ATOM 45 CA ASN 45 -1.721 5.485 12.390 0.00 12.00 ATOM 46 CA GLU 46 -2.471 4.746 16.078 0.00 12.00 ATOM 47 CA SER 47 0.813 5.829 17.727 0.00 12.00 ATOM 48 CA THR 48 1.557 9.509 16.962 0.00 12.00 ATOM 49 CA GLU 49 4.586 11.507 15.715 0.00 12.00 ATOM 50 CA TYR 50 5.432 14.542 17.810 0.00 12.00 ATOM 51 CA GLY 51 7.807 17.183 16.652 0.00 12.00 ATOM 52 CA LEU 52 9.092 18.380 13.332 0.00 12.00 ATOM 53 CA PHE 53 8.259 15.092 11.913 0.00 12.00 ATOM 54 CA GLN 54 8.335 11.520 13.132 0.00 12.00 ATOM 55 CA ILE 55 10.127 10.601 16.210 0.00 12.00 ATOM 56 CA SER 56 7.984 8.809 18.089 0.00 12.00 ATOM 57 CA ASN 57 5.673 7.275 20.201 0.00 12.00 ATOM 58 CA LYS 58 5.379 3.582 20.494 0.00 12.00 ATOM 59 CA LEU 59 9.110 3.553 20.749 0.00 12.00 ATOM 60 CA TRP 60 11.684 6.208 21.596 0.00 12.00 ATOM 61 CA CYS 61 9.479 8.391 23.775 0.00 12.00 ATOM 62 CA LYS 62 6.862 8.300 26.813 0.00 12.00 ATOM 63 CA SER 63 3.081 9.227 26.699 0.00 12.00 ATOM 64 CA SER 64 -0.114 7.223 26.937 0.00 12.00 ATOM 65 CA GLN 65 0.573 4.799 24.244 0.00 12.00 ATOM 66 CA VAL 66 2.117 2.322 26.810 0.00 12.00 ATOM 67 CA PRO 67 2.940 -0.637 26.441 0.00 12.00 ATOM 68 CA GLN 68 5.071 -1.459 24.332 0.00 12.00 ATOM 69 CA SER 69 7.667 1.376 24.429 0.00 12.00 ATOM 70 CA ARG 70 11.465 0.827 24.203 0.00 12.00 ATOM 71 CA ASN 71 12.169 4.367 25.357 0.00 12.00 ATOM 72 CA ILE 72 15.632 4.272 23.657 0.00 12.00 ATOM 73 CA CYS 73 16.025 7.954 24.364 0.00 12.00 ATOM 74 CA ASP 74 15.038 8.970 27.911 0.00 12.00 ATOM 75 CA ILE 75 12.243 11.056 26.730 0.00 12.00 ATOM 76 CA SER 76 9.116 12.852 27.475 0.00 12.00 ATOM 77 CA CYS 77 6.940 13.654 24.438 0.00 12.00 ATOM 78 CA ASP 78 6.799 16.978 26.286 0.00 12.00 ATOM 79 CA LYS 79 10.478 17.863 25.625 0.00 12.00 ATOM 80 CA PHE 80 9.152 16.332 22.473 0.00 12.00 ATOM 81 CA LEU 81 6.768 19.201 22.057 0.00 12.00 ATOM 82 CA ASP 82 8.418 22.554 21.060 0.00 12.00 ATOM 83 CA ASP 83 11.532 24.868 22.016 0.00 12.00 ATOM 84 CA ASP 84 15.150 24.037 23.090 0.00 12.00 ATOM 85 CA ILE 85 15.564 21.728 20.101 0.00 12.00 ATOM 86 CA THR 86 19.253 21.393 20.470 0.00 12.00 ATOM 87 CA ASP 87 18.510 18.513 22.781 0.00 12.00 ATOM 88 CA ASP 88 16.658 16.292 21.613 0.00 12.00 ATOM 89 CA ILE 89 18.130 16.144 18.499 0.00 12.00 ATOM 90 CA MET 90 20.371 13.857 20.305 0.00 12.00 ATOM 91 CA CYS 91 17.379 11.608 20.039 0.00 12.00 ATOM 92 CA ALA 92 17.341 11.966 16.241 0.00 12.00 ATOM 93 CA LYS 93 20.918 10.482 16.503 0.00 12.00 ATOM 94 CA LYS 94 19.853 7.649 19.086 0.00 12.00 ATOM 95 CA ILE 95 17.470 6.111 16.306 0.00 12.00 ATOM 96 CA LEU 96 20.264 6.624 13.796 0.00 12.00 ATOM 97 CA ASP 97 22.940 5.100 15.701 0.00 12.00 ATOM 98 CA ILE 98 20.319 2.303 15.079 0.00 12.00 ATOM 99 CA LYS 99 18.905 2.890 11.464 0.00 12.00 ATOM 100 CA GLY 100 18.693 6.474 10.492 0.00 12.00 ATOM 101 CA ILE 101 18.061 8.141 8.030 0.00 12.00 ATOM 102 CA ASP 102 15.931 5.570 6.053 0.00 12.00 ATOM 103 CA TYR 103 13.812 5.250 9.136 0.00 12.00 ATOM 104 CA TRP 104 12.018 8.334 7.548 0.00 12.00 ATOM 105 CA LEU 105 8.929 8.296 5.259 0.00 12.00 ATOM 106 CA ALA 106 10.009 10.671 2.409 0.00 12.00 ATOM 107 CA HIS 107 13.689 10.019 2.166 0.00 12.00 ATOM 108 CA LYS 108 14.178 7.031 0.329 0.00 12.00 ATOM 109 CA ALA 109 14.684 8.411 -3.131 0.00 12.00 ATOM 110 CA LEU 110 12.808 11.906 -2.787 0.00 12.00 ATOM 111 CA CYS 111 16.174 13.041 -1.157 0.00 12.00 ATOM 112 CA THR 112 19.342 10.974 -2.046 0.00 12.00 ATOM 113 CA GLU 113 18.499 10.770 -5.270 0.00 12.00 ATOM 114 CA LYS 114 18.670 13.887 -5.515 0.00 12.00 ATOM 115 CA LEU 115 19.429 16.558 -8.102 0.00 12.00 ATOM 116 CA GLU 116 20.007 18.357 -5.015 0.00 12.00 ATOM 117 CA GLN 117 21.745 21.793 -5.168 0.00 12.00 ATOM 118 CA TRP 118 21.211 23.117 -1.974 0.00 12.00 ATOM 119 CA LEU 119 22.449 24.976 0.961 0.00 12.00 ATOM 120 CA CYS 120 21.917 28.743 2.280 0.00 12.00 ATOM 121 CA GLU 121 24.127 31.764 1.628 0.00 12.00 ATOM 122 CA LYS 122 26.314 32.982 3.604 0.00 12.00 ATOM 123 CA LEU 123 27.062 30.207 1.759 0.00 12.00 END {===================================================================} xray declare name=fobs type=complex domain=reciprocal end declare name=fpart domain=reciprocal type=complex end declare name=fcalc domain=reciprocal type=complex end declare name=fom domain=reciprocal type=real end declare name=weight domain=reciprocal type=real end declare name=sigma domain=reciprocal type=real end declare name=test domain=reciprocal type=integer end a=33.6 b=69.9 c=47.3 alpha=90.0 beta=90.0 gamma=90.0 {* space_group=P2(1)2(1)2 *} symmetry=(x,y,z) symmetry=(-x,-y,z) symmetry=(1/2+x,1/2-y,-z) symmetry=(1/2-x,1/2+y,-z) evaluate ($lr=10.) evaluate ($hr=3) binresolution $lr $hr mapresolution $hr tselection=( $hr <= d <= $lr ) do (fpart=0) ( all ) end parameter nbonds cutnb=7.0 wmin=0.5 ctonnb=5.0 ctofnb=6.0 end end flags exclude * include pvdw pele end distance cutoff=7.0 cuton=0.0 end distance cutoff=6. cuton=5.8 end test first sele=( resid 34 ) step=0.0002 tol=0.0 end {* now skew the unit-cell to test derivatives *} {* ========================================== *} xray alpha=60.0 beta=70.0 gamma=50.0 end distance cutoff=5.0 cuton=0.0 end test first sele=( resid 34 or resid 56 or resid 77 or resid 67 or resid 99 or resid 113 ) step=0.001 tol=0.0 end {* now we test the interaction criterium *} {* ===================================== *} igroup interaction=( resid 99 )=( all ) end energy end display $pele display $pvdw igroup interaction=( resid 99 )=( resid 96 ) end distance cutoff=7.0 cuton=0.0 end test first sele=( resid 99 or resid 96 ) step=0.001 tol=0.0 end {* test the automatic update business *} {* ================================== *} energy end coor translate sele=( resid 99 ) vector=( 0.0 0.4 0.0 ) end energy end coor translate sele=( resid 99 ) vector=( 0.0 0.2 0.0 ) end energy end flags incl vdw elec pvdw pele end igroup inter=( resn t* ) ( prev ) end distance end stop end