remarks file cv_dihed_test.inp Alexandre Bonvin, Jan 1996 remarks test complete cross-validation on dihedral angle restraints set seed=739591 end parameter { set energy parameters } @TOPPAR:parallhdg.pro nbonds atom nbxmod -3 tolerance 0.5 repel 0.75 rcon 4.0 rexp 2 cutnb 4.5 end end flags include cdih end { include the relaxation energy term } structure PSF 3 !NTITLE REMARKS FILENAME="" REMARKS TOPH19.pep -MACRO for protein sequence REMARKS DATE:23-Jan-96 12:44:08 created by user: abonvin 114 !NATOM 1 1 MET CA CT 0.220000 12.0110 0 2 1 MET HA HA 0.100000 1.00800 0 3 1 MET CB CT -0.200000 12.0110 0 4 1 MET HB1 HA 0.100000 1.00800 0 5 1 MET HB2 HA 0.100000 1.00800 0 6 1 MET CG CT -0.115000 12.0110 0 7 1 MET HG1 HA 0.100000 1.00800 0 8 1 MET HG2 HA 0.100000 1.00800 0 9 1 MET SD S -0.170000 32.0600 0 10 1 MET CE CT -0.215000 12.0110 0 11 1 MET HE1 HA 0.100000 1.00800 0 12 1 MET HE2 HA 0.100000 1.00800 0 13 1 MET HE3 HA 0.100000 1.00800 0 14 1 MET C C 0.480000 12.0110 0 15 1 MET O O -0.480000 15.9990 0 16 1 MET N NH3 -0.100000 14.0070 0 17 1 MET HT1 HC 0.260000 1.00800 0 18 1 MET HT2 HC 0.260000 1.00800 0 19 1 MET HT3 HC 0.260000 1.00800 0 20 2 THR N NH1 -0.360000 14.0070 0 21 2 THR HN H 0.260000 1.00800 0 22 2 THR CA CT 0.000000E+00 12.0110 0 23 2 THR HA HA 0.100000 1.00800 0 24 2 THR CB CT 0.180000 12.0110 0 25 2 THR HB HA 0.100000 1.00800 0 26 2 THR OG1 OH -0.680000 15.9990 0 27 2 THR HG1 H 0.400000 1.00800 0 28 2 THR CG2 CT -0.300000 12.0110 0 29 2 THR HG21 HA 0.100000 1.00800 0 30 2 THR HG22 HA 0.100000 1.00800 0 31 2 THR HG23 HA 0.100000 1.00800 0 32 2 THR C C 0.480000 12.0110 0 33 2 THR O O -0.480000 15.9990 0 34 3 TYR N NH1 -0.360000 14.0070 0 35 3 TYR HN H 0.260000 1.00800 0 36 3 TYR CA CT 0.000000E+00 12.0110 0 37 3 TYR HA HA 0.100000 1.00800 0 38 3 TYR CB CT -0.200000 12.0110 0 39 3 TYR HB1 HA 0.100000 1.00800 0 40 3 TYR HB2 HA 0.100000 1.00800 0 41 3 TYR CG CA 0.000000E+00 12.0110 0 42 3 TYR CD1 CA -0.140000 12.0110 0 43 3 TYR HD1 HA 0.140000 1.00800 0 44 3 TYR CD2 CA -0.140000 12.0110 0 45 3 TYR HD2 HA 0.140000 1.00800 0 46 3 TYR CE1 CA -0.140000 12.0110 0 47 3 TYR HE1 HA 0.140000 1.00800 0 48 3 TYR CE2 CA -0.140000 12.0110 0 49 3 TYR HE2 HA 0.140000 1.00800 0 50 3 TYR CZ C 0.200000 12.0110 0 51 3 TYR OH OH -0.600000 15.9990 0 52 3 TYR HH H 0.400000 1.00800 0 53 3 TYR C C 0.480000 12.0110 0 54 3 TYR O O -0.480000 15.9990 0 55 4 LYS N NH1 -0.360000 14.0070 0 56 4 LYS HN H 0.260000 1.00800 0 57 4 LYS CA CT 0.000000E+00 12.0110 0 58 4 LYS HA HA 0.100000 1.00800 0 59 4 LYS CB CT -0.200000 12.0110 0 60 4 LYS HB1 HA 0.100000 1.00800 0 61 4 LYS HB2 HA 0.100000 1.00800 0 62 4 LYS CG CT -0.200000 12.0110 0 63 4 LYS HG1 HA 0.100000 1.00800 0 64 4 LYS HG2 HA 0.100000 1.00800 0 65 4 LYS CD CT -0.200000 12.0110 0 66 4 LYS HD1 HA 0.100000 1.00800 0 67 4 LYS HD2 HA 0.100000 1.00800 0 68 4 LYS CE CT 0.305000 12.0110 0 69 4 LYS HE1 HA 0.100000 1.00800 0 70 4 LYS HE2 HA 0.100000 1.00800 0 71 4 LYS NZ NH3 -0.810000 14.0070 0 72 4 LYS HZ1 HC 0.435000 1.00800 0 73 4 LYS HZ2 HC 0.435000 1.00800 0 74 4 LYS HZ3 HC 0.435000 1.00800 0 75 4 LYS C C 0.480000 12.0110 0 76 4 LYS O O -0.480000 15.9990 0 77 5 LEU N NH1 -0.360000 14.0070 0 78 5 LEU HN H 0.260000 1.00800 0 79 5 LEU CA CT 0.000000E+00 12.0110 0 80 5 LEU HA HA 0.100000 1.00800 0 81 5 LEU CB CT -0.200000 12.0110 0 82 5 LEU HB1 HA 0.100000 1.00800 0 83 5 LEU HB2 HA 0.100000 1.00800 0 84 5 LEU CG CT -0.100000 12.0110 0 85 5 LEU HG HA 0.100000 1.00800 0 86 5 LEU CD1 CT -0.300000 12.0110 0 87 5 LEU HD11 HA 0.100000 1.00800 0 88 5 LEU HD12 HA 0.100000 1.00800 0 89 5 LEU HD13 HA 0.100000 1.00800 0 90 5 LEU CD2 CT -0.300000 12.0110 0 91 5 LEU HD21 HA 0.100000 1.00800 0 92 5 LEU HD22 HA 0.100000 1.00800 0 93 5 LEU HD23 HA 0.100000 1.00800 0 94 5 LEU C C 0.480000 12.0110 0 95 5 LEU O O -0.480000 15.9990 0 96 6 ILE N NH1 -0.360000 14.0070 0 97 6 ILE HN H 0.260000 1.00800 0 98 6 ILE CA CT 0.000000E+00 12.0110 0 99 6 ILE HA HA 0.100000 1.00800 0 100 6 ILE CB CT -0.100000 12.0110 0 101 6 ILE HB HA 0.100000 1.00800 0 102 6 ILE CG1 CT -0.200000 12.0110 0 103 6 ILE HG11 HA 0.100000 1.00800 0 104 6 ILE HG12 HA 0.100000 1.00800 0 105 6 ILE CG2 CT -0.300000 12.0110 0 106 6 ILE HG21 HA 0.100000 1.00800 0 107 6 ILE HG22 HA 0.100000 1.00800 0 108 6 ILE HG23 HA 0.100000 1.00800 0 109 6 ILE CD1 CT -0.300000 12.0110 0 110 6 ILE HD11 HA 0.100000 1.00800 0 111 6 ILE HD12 HA 0.100000 1.00800 0 112 6 ILE HD13 HA 0.100000 1.00800 0 113 6 ILE C C 0.480000 12.0110 0 114 6 ILE O O -0.480000 15.9990 0 114 !NBOND: bonds 16 1 1 2 1 3 3 4 3 5 3 6 6 7 6 8 6 9 9 10 10 11 10 12 10 13 1 14 14 15 17 16 18 16 19 16 20 21 20 22 22 23 22 24 24 25 24 26 26 27 24 28 28 29 28 30 28 31 22 32 32 33 14 20 34 35 34 36 36 37 36 38 38 39 38 40 38 41 41 42 42 43 41 44 44 45 42 46 46 47 44 48 48 49 46 50 48 50 50 51 51 52 36 53 53 54 32 34 55 56 55 57 57 58 57 59 59 60 59 61 59 62 62 63 62 64 62 65 65 66 65 67 65 68 68 69 68 70 68 71 71 72 71 73 71 74 57 75 75 76 53 55 77 78 77 79 79 80 79 81 81 82 81 83 81 84 84 85 84 86 86 87 86 88 86 89 84 90 90 91 90 92 90 93 79 94 94 95 75 77 96 97 96 98 98 99 98 100 100 101 100 102 102 103 102 104 100 105 105 106 105 107 105 108 102 109 109 110 109 111 109 112 98 113 113 114 94 96 208 !NTHETA: angles 16 1 2 16 1 3 16 1 14 2 1 3 2 1 14 1 3 4 1 3 5 1 3 6 3 1 14 4 3 5 4 3 6 5 3 6 3 6 7 3 6 8 3 6 9 7 6 8 7 6 9 8 6 9 6 9 10 9 10 11 9 10 12 9 10 13 11 10 12 11 10 13 12 10 13 1 14 15 17 16 18 18 16 19 18 16 1 17 16 19 17 16 1 19 16 1 21 20 22 20 22 23 20 22 24 20 22 32 23 22 24 23 22 32 22 24 25 22 24 26 22 24 28 24 22 32 25 24 26 25 24 28 24 26 27 26 24 28 24 28 29 24 28 30 24 28 31 29 28 30 29 28 31 30 28 31 22 32 33 1 14 20 15 14 20 14 20 22 14 20 21 35 34 36 34 36 37 34 36 38 34 36 53 37 36 38 37 36 53 36 38 39 36 38 40 36 38 41 38 36 53 39 38 40 39 38 41 40 38 41 38 41 42 38 41 44 41 42 43 42 41 44 41 42 46 43 42 46 41 44 45 41 44 48 45 44 48 42 46 47 42 46 50 47 46 50 44 48 49 44 48 50 49 48 50 46 50 48 46 50 51 48 50 51 50 51 52 36 53 54 22 32 34 33 32 34 32 34 36 32 34 35 56 55 57 55 57 58 55 57 59 55 57 75 58 57 59 58 57 75 57 59 60 57 59 61 57 59 62 59 57 75 60 59 61 60 59 62 61 59 62 59 62 63 59 62 64 59 62 65 63 62 64 63 62 65 64 62 65 62 65 66 62 65 67 62 65 68 66 65 67 66 65 68 67 65 68 65 68 69 65 68 70 65 68 71 69 68 70 69 68 71 70 68 71 68 71 72 68 71 73 68 71 74 72 71 73 72 71 74 73 71 74 57 75 76 36 53 55 54 53 55 53 55 57 53 55 56 78 77 79 77 79 80 77 79 81 77 79 94 80 79 81 80 79 94 79 81 82 79 81 83 79 81 84 81 79 94 82 81 83 82 81 84 83 81 84 81 84 85 81 84 86 81 84 90 85 84 86 85 84 90 84 86 87 84 86 88 84 86 89 86 84 90 87 86 88 87 86 89 88 86 89 84 90 91 84 90 92 84 90 93 91 90 92 91 90 93 92 90 93 79 94 95 57 75 77 76 75 77 75 77 79 75 77 78 97 96 98 96 98 99 96 98 100 96 98 113 99 98 100 99 98 113 98 100 101 98 100 102 98 100 105 100 98 113 101 100 102 101 100 105 100 102 103 100 102 104 102 100 105 100 102 109 103 102 104 103 102 109 104 102 109 100 105 106 100 105 107 100 105 108 106 105 107 106 105 108 107 105 108 102 109 110 102 109 111 102 109 112 110 109 111 110 109 112 111 109 112 98 113 114 79 94 96 95 94 96 94 96 98 94 96 97 0 !NPHI: dihedrals 53 !NIMPHI: impropers 2 16 14 3 4 5 1 6 7 8 3 9 11 12 9 13 17 18 1 19 23 20 32 24 25 22 26 28 29 30 24 31 15 14 20 22 21 20 14 1 1 14 20 22 37 34 53 38 39 40 36 41 45 44 48 50 49 48 50 46 51 50 46 42 47 46 42 41 43 42 41 44 38 41 44 48 41 42 46 50 42 46 50 48 46 50 48 44 50 48 44 41 48 44 41 42 44 41 42 46 33 32 34 36 35 34 32 22 22 32 34 36 58 55 75 59 60 61 57 62 63 64 59 65 66 67 62 68 69 70 65 71 72 73 68 74 54 53 55 57 56 55 53 36 36 53 55 57 80 77 94 81 85 81 86 90 82 83 79 84 87 88 84 89 91 92 84 93 76 75 77 79 78 77 75 57 57 75 77 79 99 96 113 100 101 98 105 102 103 104 100 109 106 107 100 108 110 111 102 112 95 94 96 98 97 96 94 79 79 94 96 98 0 !NDON: donors 0 !NACC: acceptors 72 !NNB 50 48 46 44 42 41 91 92 93 85 91 92 93 85 91 92 93 85 87 88 89 85 87 88 89 85 87 88 89 85 106 107 108 110 111 112 106 107 108 110 111 112 103 104 110 111 112 103 104 110 111 112 103 104 110 111 112 106 107 108 103 104 106 107 108 103 104 106 107 108 103 104 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 2 2 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 14 18 18 22 26 30 30 30 30 30 30 30 30 30 30 36 42 42 47 52 57 57 62 67 72 72 72 7 0 !NGRP 0 0 0 15 0 0 19 0 0 33 0 0 54 0 0 76 0 0 95 0 0 end coordinates ATOM 1 CA MET 1 -13.296 0.028 3.924 1.00 0.43 ATOM 2 HA MET 1 -13.502 -0.985 4.229 1.00 0.80 ATOM 3 CB MET 1 -13.571 0.173 2.426 1.00 1.24 ATOM 4 HB1 MET 1 -12.946 -0.514 1.875 1.00 1.81 ATOM 5 HB2 MET 1 -13.347 1.182 2.112 1.00 1.75 ATOM 6 CG MET 1 -15.046 -0.135 2.144 1.00 1.63 ATOM 7 HG1 MET 1 -15.419 -0.763 2.939 1.00 1.91 ATOM 8 HG2 MET 1 -15.101 -0.704 1.227 1.00 2.08 ATOM 9 SD MET 1 -16.174 1.270 1.982 1.00 2.41 ATOM 10 CE MET 1 -17.702 0.313 1.823 1.00 2.91 ATOM 11 HE1 MET 1 -18.333 0.497 2.679 1.00 3.21 ATOM 12 HE2 MET 1 -17.464 -0.738 1.769 1.00 3.17 ATOM 13 HE3 MET 1 -18.220 0.611 0.922 1.00 3.33 ATOM 14 C MET 1 -11.822 0.338 4.193 1.00 0.41 ATOM 15 O MET 1 -11.358 1.432 3.941 1.00 0.68 ATOM 16 N MET 1 -14.152 0.961 4.712 1.00 1.26 ATOM 17 HT1 MET 1 -15.085 0.528 4.868 1.00 1.78 ATOM 18 HT2 MET 1 -14.267 1.852 4.189 1.00 1.82 ATOM 19 HT3 MET 1 -13.702 1.153 5.629 1.00 1.80 ATOM 20 N THR 2 -11.121 -0.642 4.703 1.00 0.23 ATOM 21 HN THR 2 -11.548 -1.503 4.891 1.00 0.36 ATOM 22 CA THR 2 -9.669 -0.447 4.998 1.00 0.19 ATOM 23 HA THR 2 -9.335 0.492 4.592 1.00 0.20 ATOM 24 CB THR 2 -9.462 -0.447 6.516 1.00 0.20 ATOM 25 HB THR 2 -9.627 -1.419 6.946 1.00 0.21 ATOM 26 OG1 THR 2 -10.399 0.505 7.010 1.00 0.31 ATOM 27 HG1 THR 2 -11.205 0.037 7.238 1.00 0.92 ATOM 28 CG2 THR 2 -8.090 0.103 6.896 1.00 0.23 ATOM 29 HG21 THR 2 -7.375 -0.132 6.121 1.00 1.04 ATOM 30 HG22 THR 2 -7.764 -0.341 7.825 1.00 1.02 ATOM 31 HG23 THR 2 -8.146 1.174 7.015 1.00 1.00 ATOM 32 C THR 2 -8.861 -1.586 4.373 1.00 0.15 ATOM 33 O THR 2 -9.036 -2.736 4.724 1.00 0.20 ATOM 34 N TYR 3 -7.990 -1.247 3.462 1.00 0.10 ATOM 35 HN TYR 3 -7.864 -0.301 3.222 1.00 0.11 ATOM 36 CA TYR 3 -7.173 -2.314 2.811 1.00 0.08 ATOM 37 HA TYR 3 -7.725 -3.239 2.827 1.00 0.11 ATOM 38 CB TYR 3 -6.881 -1.930 1.359 1.00 0.08 ATOM 39 HB1 TYR 3 -6.547 -2.801 0.811 1.00 0.09 ATOM 40 HB2 TYR 3 -6.115 -1.176 1.324 1.00 0.08 ATOM 41 CG TYR 3 -8.162 -1.388 0.715 1.00 0.09 ATOM 42 CD1 TYR 3 -8.594 -0.102 0.975 1.00 0.12 ATOM 43 HD1 TYR 3 -8.022 0.532 1.635 1.00 0.13 ATOM 44 CD2 TYR 3 -8.903 -2.180 -0.135 1.00 0.11 ATOM 45 HD2 TYR 3 -8.577 -3.184 -0.347 1.00 0.13 ATOM 46 CE1 TYR 3 -9.749 0.380 0.392 1.00 0.15 ATOM 47 HE1 TYR 3 -10.079 1.385 0.607 1.00 0.19 ATOM 48 CE2 TYR 3 -10.057 -1.699 -0.718 1.00 0.14 ATOM 49 HE2 TYR 3 -10.627 -2.331 -1.381 1.00 0.16 ATOM 50 CZ TYR 3 -10.490 -0.415 -0.457 1.00 0.15 ATOM 51 OH TYR 3 -11.645 0.066 -1.038 1.00 0.19 ATOM 52 HH TYR 3 -12.243 -0.674 -1.168 1.00 0.89 ATOM 53 C TYR 3 -5.864 -2.502 3.578 1.00 0.09 ATOM 54 O TYR 3 -5.487 -1.663 4.367 1.00 0.18 ATOM 55 N LYS 4 -5.204 -3.598 3.323 1.00 0.10 ATOM 56 HN LYS 4 -5.548 -4.236 2.663 1.00 0.17 ATOM 57 CA LYS 4 -3.922 -3.881 4.044 1.00 0.10 ATOM 58 HA LYS 4 -3.792 -3.175 4.847 1.00 0.11 ATOM 59 CB LYS 4 -4.003 -5.297 4.612 1.00 0.12 ATOM 60 HB1 LYS 4 -3.627 -5.998 3.882 1.00 0.19 ATOM 61 HB2 LYS 4 -5.032 -5.539 4.832 1.00 0.13 ATOM 62 CG LYS 4 -3.169 -5.399 5.890 1.00 0.23 ATOM 63 HG1 LYS 4 -3.789 -5.164 6.744 1.00 0.55 ATOM 64 HG2 LYS 4 -2.343 -4.707 5.845 1.00 0.56 ATOM 65 CD LYS 4 -2.632 -6.837 6.002 1.00 0.45 ATOM 66 HD1 LYS 4 -1.863 -6.990 5.257 1.00 1.19 ATOM 67 HD2 LYS 4 -3.436 -7.536 5.821 1.00 1.21 ATOM 68 CE LYS 4 -2.044 -7.084 7.401 1.00 1.22 ATOM 69 HE1 LYS 4 -2.343 -6.299 8.075 1.00 1.85 ATOM 70 HE2 LYS 4 -0.966 -7.105 7.341 1.00 1.73 ATOM 71 NZ LYS 4 -2.526 -8.390 7.935 1.00 1.98 ATOM 72 HZ1 LYS 4 -2.212 -8.500 8.920 1.00 2.37 ATOM 73 HZ2 LYS 4 -2.140 -9.166 7.359 1.00 2.47 ATOM 74 HZ3 LYS 4 -3.565 -8.416 7.898 1.00 2.43 ATOM 75 C LYS 4 -2.734 -3.794 3.085 1.00 0.10 ATOM 76 O LYS 4 -2.647 -4.537 2.142 1.00 0.11 ATOM 77 N LEU 5 -1.839 -2.896 3.360 1.00 0.11 ATOM 78 HN LEU 5 -1.941 -2.320 4.146 1.00 0.14 ATOM 79 CA LEU 5 -0.651 -2.752 2.466 1.00 0.11 ATOM 80 HA LEU 5 -0.947 -2.966 1.447 1.00 0.11 ATOM 81 CB LEU 5 -0.149 -1.290 2.566 1.00 0.11 ATOM 82 HB1 LEU 5 -0.136 -0.996 3.605 1.00 0.13 ATOM 83 HB2 LEU 5 -0.831 -0.649 2.031 1.00 0.12 ATOM 84 CG LEU 5 1.275 -1.121 1.971 1.00 0.13 ATOM 85 HG LEU 5 1.968 -1.800 2.438 1.00 0.15 ATOM 86 CD1 LEU 5 1.240 -1.366 0.462 1.00 0.13 ATOM 87 HD11 LEU 5 1.023 -2.401 0.264 1.00 0.97 ATOM 88 HD12 LEU 5 2.199 -1.115 0.031 1.00 1.00 ATOM 89 HD13 LEU 5 0.477 -0.751 0.012 1.00 0.97 ATOM 90 CD2 LEU 5 1.746 0.317 2.221 1.00 0.13 ATOM 91 HD21 LEU 5 2.813 0.383 2.069 1.00 1.01 ATOM 92 HD22 LEU 5 1.515 0.608 3.235 1.00 0.99 ATOM 93 HD23 LEU 5 1.251 0.984 1.539 1.00 1.01 ATOM 94 C LEU 5 0.458 -3.716 2.906 1.00 0.11 ATOM 95 O LEU 5 0.605 -4.000 4.076 1.00 0.12 ATOM 96 N ILE 6 1.201 -4.204 1.943 1.00 0.11 ATOM 97 HN ILE 6 1.004 -3.989 1.025 1.00 0.12 ATOM 98 CA ILE 6 2.338 -5.105 2.255 1.00 0.13 ATOM 99 HA ILE 6 2.463 -5.161 3.313 1.00 0.14 ATOM 100 CB ILE 6 2.067 -6.500 1.693 1.00 0.16 ATOM 101 HB ILE 6 1.768 -6.426 0.660 1.00 0.26 ATOM 102 CG1 ILE 6 0.952 -7.157 2.521 1.00 0.30 ATOM 103 HG11 ILE 6 0.239 -6.405 2.826 1.00 0.50 ATOM 104 HG12 ILE 6 1.378 -7.612 3.400 1.00 0.56 ATOM 105 CG2 ILE 6 3.348 -7.336 1.800 1.00 0.36 ATOM 106 HG21 ILE 6 3.798 -7.188 2.771 1.00 0.99 ATOM 107 HG22 ILE 6 4.046 -7.031 1.034 1.00 1.07 ATOM 108 HG23 ILE 6 3.117 -8.380 1.671 1.00 1.15 ATOM 109 CD1 ILE 6 0.238 -8.228 1.683 1.00 0.33 ATOM 110 HD11 ILE 6 -0.100 -7.799 0.752 1.00 1.07 ATOM 111 HD12 ILE 6 -0.614 -8.605 2.229 1.00 1.05 ATOM 112 HD13 ILE 6 0.912 -9.043 1.475 1.00 1.07 ATOM 113 C ILE 6 3.607 -4.526 1.623 1.00 0.10 ATOM 114 O ILE 6 3.809 -4.624 0.429 1.00 0.10 END {====>} {* set up dihed. angle restraints *} restraints dihed reset end restraints dihed scale 200.0 assign (resid 1 and name c ) (resid 2 and name n ) (resid 2 and name ca) (resid 2 and name c ) 1.0 -129.018 00.0 2 assign (resid 2 and name c ) (resid 3 and name n ) (resid 3 and name ca) (resid 3 and name c ) 1.0 -91.804 00.0 2 assign (resid 3 and name c ) (resid 4 and name n ) (resid 4 and name ca) (resid 4 and name c ) 1.0 -91.804 00.0 2 assign (resid 4 and name c ) (resid 5 and name n ) (resid 5 and name ca) (resid 5 and name c ) 1.0 -87.002 00.0 2 assign (resid 5 and name c ) (resid 6 and name n ) (resid 6 and name ca) (resid 6 and name c ) 1.0 -125.181 00.0 2 part=2 {* partition DIH restraints *} end restraint dihedral ? end energy end restraint dihedral cv=1 ? end energy end minimize powells nstep=10 nprin=20 end energy end print threshold=1.0 cdih display $rms $violations $test_rms $test_violations restraint dihedral cv=2 end minimize powells nstep=10 nprin=20 end energy end print threshold=1.0 cdih display $rms $violations $test_rms $test_violations stop