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 } @CNS_TOPPAR:protein-allhdg.param 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 dihedral angle restraint energy term } topology @CNS_TOPPAR:protein-allhdg.top end segment name=" " chain @CNS_TOPPAR:protein.link 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 end end do (name="O") (name OT1) 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 delete sele=(not(known)) 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