#!/usr/bin/env -S cwltool --outdir test --parallel --enable-ext --mpi-config-file mpi_config.yml class: Workflow cwlVersion: v1.0 inputs: nproc: type: int default: 1 outputs: ajf: type: File outputSource: init/ajf log: type: File outputSource: abinitmp/log cpf: type: File outputSource: abinitmp/cpf pdb: type: File outputSource: abinitmp/pdb steps: init: run: class: CommandLineTool cwlVersion: v1.0 baseCommand: echo arguments: - init inputs: nproc: type: int outputs: ajf: type: File outputBinding: glob: test.ajf requirements: InitialWorkDirRequirement: listing: - entryname: test.ajf entry: | &CNTRL Method='MP2' Memory=1000 ReadGeom='test.pdb' WriteGeom='test.cpf' ABINP='test.ajf' Charge=10 / &FMOCNTRL FMO='ON' NBody=2 AutoFrag='ON' FragSizeAminoacid='/amino' NP=$(inputs.nproc) / &SCF MaxSCFenergy=1.0e-6 MaxSCFdensity=1.0e-4 MaxSCFcyc=1000 / &BASIS BasisSet='STO-3G' / &OPTCNTRL / &MFMO / &SCZV / &XUFF / &MP2 / &MP2DNS / &MP2GRD / &MP3 / &LMP2 / &LRD / &DFT / &ANALYSIS PIEDA='YES' / &BSSE / &FRAGPAIR / &SOLVATION / &PBEQ / &POP / &GRIDCNTRL / &MCP / &CIS / &CISGRD / &CAFI / &POL / &GF2 / &CCPT / &XYZ / &FRAGMENT / &MDCNTRL / &VEL / &NHC / &TYPFRAG / in: nproc: nproc out: - ajf abinitmp: run: class: CommandLineTool cwlVersion: v1.0 $namespaces: cwltool: "http://commonwl.org/cwltool#" baseCommand: abinitmp stdin: $(inputs.ajf.path) stdout: test.log inputs: ajf: type: File streamable: true nproc: type: int outputs: log: type: stdout cpf: type: File outputBinding: glob: test.cpf pdb: type: File outputBinding: glob: test.pdb requirements: cwltool:MPIRequirement: processes: $(inputs.nproc) InitialWorkDirRequirement: listing: - entryname: test.pdb entry: | ATOM 1 N ARG A 1 -11.625 -0.599 2.390 1.00 0.94 N1+ ATOM 2 CA ARG A 1 -10.947 0.351 1.517 1.00 0.72 C ATOM 3 C ARG A 1 -10.064 -0.410 0.538 1.00 0.60 C ATOM 4 O ARG A 1 -8.936 -0.781 0.870 1.00 0.64 O ATOM 5 CB ARG A 1 -10.107 1.337 2.336 1.00 1.24 C ATOM 6 CG ARG A 1 -10.891 2.049 3.424 1.00 1.81 C ATOM 7 CD ARG A 1 -12.049 2.842 2.849 1.00 2.42 C ATOM 8 NE ARG A 1 -12.883 3.420 3.893 1.00 3.29 N ATOM 9 CZ ARG A 1 -13.510 4.586 3.779 1.00 4.10 C ATOM 10 NH1 ARG A 1 -13.344 5.324 2.687 1.00 4.22 N ATOM 11 NH2 ARG A 1 -14.285 5.019 4.762 1.00 5.01 N1+ ATOM 12 H1 ARG A 1 -12.232 -0.128 3.047 1.00 0.94 H ATOM 13 H2 ARG A 1 -10.939 -1.128 2.920 1.00 0.94 H ATOM 14 H3 ARG A 1 -12.177 -1.261 1.859 1.00 0.94 H ATOM 15 HA ARG A 1 -11.685 0.908 0.943 1.00 0.72 H ATOM 16 HB2 ARG A 1 -9.301 0.799 2.833 1.00 1.24 H ATOM 17 HB3 ARG A 1 -9.666 2.076 1.665 1.00 1.24 H ATOM 18 HG2 ARG A 1 -11.259 1.332 4.159 1.00 1.81 H ATOM 19 HG3 ARG A 1 -10.220 2.736 3.943 1.00 1.81 H ATOM 20 HD2 ARG A 1 -11.622 3.616 2.210 1.00 2.42 H ATOM 21 HD3 ARG A 1 -12.685 2.201 2.238 1.00 2.42 H ATOM 22 HE ARG A 1 -12.990 2.931 4.768 1.00 3.29 H ATOM 23 HH11 ARG A 1 -12.724 5.035 1.963 1.00 4.22 H ATOM 24 HH12 ARG A 1 -13.810 6.214 2.619 1.00 4.22 H ATOM 25 HH21 ARG A 1 -14.415 4.480 5.601 1.00 5.01 H ATOM 26 HH22 ARG A 1 -14.760 5.903 4.681 1.00 5.01 H ATOM 27 N ARG A 2 -10.590 -0.661 -0.657 1.00 0.54 N ATOM 28 CA ARG A 2 -9.906 -1.495 -1.645 1.00 0.51 C ATOM 29 C ARG A 2 -8.531 -0.942 -2.021 1.00 0.39 C ATOM 30 O ARG A 2 -7.599 -1.700 -2.277 1.00 0.41 O ATOM 31 CB ARG A 2 -10.770 -1.682 -2.903 1.00 0.59 C ATOM 32 CG ARG A 2 -10.828 -0.483 -3.849 1.00 1.27 C ATOM 33 CD ARG A 2 -11.654 0.665 -3.295 1.00 2.13 C ATOM 34 NE ARG A 2 -11.756 1.764 -4.249 1.00 2.80 N ATOM 35 CZ ARG A 2 -12.760 2.638 -4.279 1.00 3.73 C ATOM 36 NH1 ARG A 2 -13.766 2.542 -3.414 1.00 4.17 N ATOM 37 NH2 ARG A 2 -12.754 3.608 -5.178 1.00 4.44 N1+ ATOM 38 H ARG A 2 -11.542 -0.398 -0.857 1.00 0.54 H ATOM 39 HA ARG A 2 -9.720 -2.485 -1.218 1.00 0.51 H ATOM 40 HB2 ARG A 2 -10.341 -2.512 -3.469 1.00 0.59 H ATOM 41 HB3 ARG A 2 -11.781 -1.981 -2.620 1.00 0.59 H ATOM 42 HG2 ARG A 2 -9.834 -0.144 -4.137 1.00 1.27 H ATOM 43 HG3 ARG A 2 -11.314 -0.823 -4.766 1.00 1.27 H ATOM 44 HD2 ARG A 2 -12.645 0.270 -3.064 1.00 2.13 H ATOM 45 HD3 ARG A 2 -11.198 1.049 -2.387 1.00 2.13 H ATOM 46 HE ARG A 2 -11.054 1.837 -4.971 1.00 2.80 H ATOM 47 HH11 ARG A 2 -13.880 1.706 -2.879 1.00 4.17 H ATOM 48 HH12 ARG A 2 -14.538 3.184 -3.493 1.00 4.17 H ATOM 49 HH21 ARG A 2 -12.003 3.688 -5.843 1.00 4.44 H ATOM 50 HH22 ARG A 2 -13.518 4.260 -5.234 1.00 4.44 H ATOM 51 N TRP A 3 -8.400 0.373 -2.039 1.00 0.34 N ATOM 52 CA TRP A 3 -7.143 0.996 -2.437 1.00 0.29 C ATOM 53 C TRP A 3 -6.071 0.832 -1.361 1.00 0.22 C ATOM 54 O TRP A 3 -4.887 0.732 -1.666 1.00 0.20 O ATOM 55 CB TRP A 3 -7.345 2.472 -2.801 1.00 0.42 C ATOM 56 CG TRP A 3 -7.972 3.301 -1.722 1.00 0.53 C ATOM 57 CD1 TRP A 3 -9.302 3.404 -1.438 1.00 0.60 C ATOM 58 CD2 TRP A 3 -7.297 4.167 -0.805 1.00 0.65 C ATOM 59 NE1 TRP A 3 -9.495 4.274 -0.395 1.00 0.75 N ATOM 60 CE2 TRP A 3 -8.279 4.755 0.013 1.00 0.79 C ATOM 61 CE3 TRP A 3 -5.956 4.498 -0.592 1.00 0.67 C ATOM 62 CZ2 TRP A 3 -7.962 5.658 1.026 1.00 0.95 C ATOM 63 CZ3 TRP A 3 -5.642 5.393 0.413 1.00 0.83 C ATOM 64 CH2 TRP A 3 -6.641 5.964 1.213 1.00 0.96 C ATOM 65 H TRP A 3 -9.188 0.962 -1.858 1.00 0.34 H ATOM 66 HA TRP A 3 -6.774 0.479 -3.290 1.00 0.29 H ATOM 67 HB2 TRP A 3 -6.379 2.905 -3.069 1.00 0.42 H ATOM 68 HB3 TRP A 3 -7.978 2.527 -3.688 1.00 0.42 H ATOM 69 HD1 TRP A 3 -10.084 2.958 -2.032 1.00 0.60 H ATOM 70 HE1 TRP A 3 -10.373 4.724 -0.186 1.00 0.75 H ATOM 71 HE3 TRP A 3 -5.183 4.078 -1.219 1.00 0.67 H ATOM 72 HZ2 TRP A 3 -8.728 6.130 1.622 1.00 0.95 H ATOM 73 HZ3 TRP A 3 -4.616 5.688 0.575 1.00 0.83 H ATOM 74 HH2 TRP A 3 -6.361 6.692 1.963 1.00 0.96 H ATOM 75 N ARG A 4 -6.494 0.784 -0.101 1.00 0.25 N ATOM 76 CA ARG A 4 -5.575 0.577 1.016 1.00 0.26 C ATOM 77 C ARG A 4 -4.880 -0.775 0.910 1.00 0.20 C ATOM 78 O ARG A 4 -3.756 -0.949 1.390 1.00 0.22 O ATOM 79 CB ARG A 4 -6.299 0.715 2.354 1.00 0.39 C ATOM 80 CG ARG A 4 -6.657 2.155 2.701 1.00 0.93 C ATOM 81 CD ARG A 4 -5.414 3.012 2.937 1.00 0.78 C ATOM 82 NE ARG A 4 -4.633 2.550 4.088 1.00 0.93 N ATOM 83 CZ ARG A 4 -4.748 3.054 5.316 1.00 1.11 C ATOM 84 NH1 ARG A 4 -5.661 3.982 5.575 1.00 1.09 N ATOM 85 NH2 ARG A 4 -3.966 2.604 6.292 1.00 1.91 N1+ ATOM 86 H ARG A 4 -7.482 0.844 0.080 1.00 0.25 H ATOM 87 HA ARG A 4 -4.829 1.342 0.951 1.00 0.26 H ATOM 88 HB2 ARG A 4 -7.194 0.102 2.353 1.00 0.39 H ATOM 89 HB3 ARG A 4 -5.660 0.314 3.142 1.00 0.39 H ATOM 90 HG2 ARG A 4 -7.238 2.593 1.889 1.00 0.93 H ATOM 91 HG3 ARG A 4 -7.268 2.163 3.604 1.00 0.93 H ATOM 92 HD2 ARG A 4 -4.780 3.019 2.051 1.00 0.78 H ATOM 93 HD3 ARG A 4 -5.726 4.049 3.068 1.00 0.78 H ATOM 94 HE ARG A 4 -3.901 1.883 3.914 1.00 0.93 H ATOM 95 HH11 ARG A 4 -5.743 4.374 6.497 1.00 1.09 H ATOM 96 HH12 ARG A 4 -6.194 4.361 4.816 1.00 1.09 H ATOM 97 HH21 ARG A 4 -4.071 2.965 7.224 1.00 1.91 H ATOM 98 HH22 ARG A 4 -3.297 1.878 6.115 1.00 1.91 H ATOM 99 N ARG A 5 -5.560 -1.729 0.294 1.00 0.22 N ATOM 100 CA ARG A 5 -4.985 -3.041 0.041 1.00 0.29 C ATOM 101 C ARG A 5 -3.695 -2.905 -0.772 1.00 0.25 C ATOM 102 O ARG A 5 -2.658 -3.463 -0.410 1.00 0.32 O ATOM 103 CB ARG A 5 -5.992 -3.922 -0.703 1.00 0.37 C ATOM 104 CG ARG A 5 -5.468 -5.303 -1.055 1.00 0.90 C ATOM 105 CD ARG A 5 -6.516 -6.113 -1.809 1.00 0.89 C ATOM 106 NE ARG A 5 -6.013 -7.430 -2.207 1.00 1.49 N ATOM 107 CZ ARG A 5 -6.451 -8.108 -3.273 1.00 1.77 C ATOM 108 NH1 ARG A 5 -7.443 -7.625 -4.014 1.00 1.45 N ATOM 109 NH2 ARG A 5 -5.911 -9.279 -3.581 1.00 2.70 N1+ ATOM 110 H ARG A 5 -6.478 -1.514 -0.065 1.00 0.22 H ATOM 111 HA ARG A 5 -4.719 -3.507 0.990 1.00 0.29 H ATOM 112 HB2 ARG A 5 -6.903 -4.015 -0.108 1.00 0.37 H ATOM 113 HB3 ARG A 5 -6.230 -3.454 -1.650 1.00 0.37 H ATOM 114 HG2 ARG A 5 -4.584 -5.215 -1.688 1.00 0.90 H ATOM 115 HG3 ARG A 5 -5.196 -5.829 -0.138 1.00 0.90 H ATOM 116 HD2 ARG A 5 -7.395 -6.238 -1.172 1.00 0.89 H ATOM 117 HD3 ARG A 5 -6.805 -5.533 -2.689 1.00 0.89 H ATOM 118 HE ARG A 5 -5.324 -7.862 -1.619 1.00 1.49 H ATOM 119 HH11 ARG A 5 -7.899 -6.777 -3.726 1.00 1.45 H ATOM 120 HH12 ARG A 5 -7.816 -8.149 -4.786 1.00 1.45 H ATOM 121 HH21 ARG A 5 -6.304 -9.813 -4.337 1.00 2.70 H ATOM 122 HH22 ARG A 5 -5.274 -9.721 -2.946 1.00 2.70 H ATOM 123 N TRP A 6 -3.768 -2.157 -1.868 1.00 0.21 N ATOM 124 CA TRP A 6 -2.602 -1.902 -2.710 1.00 0.27 C ATOM 125 C TRP A 6 -1.654 -0.918 -2.024 1.00 0.22 C ATOM 126 O TRP A 6 -0.439 -0.984 -2.197 1.00 0.26 O ATOM 127 CB TRP A 6 -3.036 -1.339 -4.066 1.00 0.34 C ATOM 128 CG TRP A 6 -4.150 -2.111 -4.710 1.00 0.35 C ATOM 129 CD1 TRP A 6 -4.188 -3.451 -4.958 1.00 0.43 C ATOM 130 CD2 TRP A 6 -5.388 -1.579 -5.190 1.00 0.34 C ATOM 131 NE1 TRP A 6 -5.372 -3.782 -5.564 1.00 0.49 N ATOM 132 CE2 TRP A 6 -6.126 -2.652 -5.718 1.00 0.43 C ATOM 133 CE3 TRP A 6 -5.943 -0.296 -5.226 1.00 0.32 C ATOM 134 CZ2 TRP A 6 -7.393 -2.482 -6.274 1.00 0.48 C ATOM 135 CZ3 TRP A 6 -7.199 -0.128 -5.776 1.00 0.37 C ATOM 136 CH2 TRP A 6 -7.913 -1.216 -6.294 1.00 0.44 C ATOM 137 H TRP A 6 -4.650 -1.734 -2.123 1.00 0.21 H ATOM 138 HA TRP A 6 -2.061 -2.823 -2.878 1.00 0.27 H ATOM 139 HB2 TRP A 6 -3.363 -0.307 -3.931 1.00 0.34 H ATOM 140 HB3 TRP A 6 -2.178 -1.329 -4.739 1.00 0.34 H ATOM 141 HD1 TRP A 6 -3.387 -4.137 -4.730 1.00 0.43 H ATOM 142 HE1 TRP A 6 -5.601 -4.689 -5.939 1.00 0.49 H ATOM 143 HE3 TRP A 6 -5.362 0.550 -4.888 1.00 0.32 H ATOM 144 HZ2 TRP A 6 -7.937 -3.315 -6.694 1.00 0.48 H ATOM 145 HZ3 TRP A 6 -7.615 0.866 -5.852 1.00 0.37 H ATOM 146 HH2 TRP A 6 -8.878 -1.050 -6.752 1.00 0.44 H ATOM 147 N TRP A 7 -2.242 -0.005 -1.259 1.00 0.17 N ATOM 148 CA TRP A 7 -1.507 1.011 -0.503 1.00 0.18 C ATOM 149 C TRP A 7 -0.410 0.385 0.355 1.00 0.16 C ATOM 150 O TRP A 7 0.756 0.770 0.262 1.00 0.19 O ATOM 151 CB TRP A 7 -2.496 1.780 0.382 1.00 0.20 C ATOM 152 CG TRP A 7 -1.906 2.906 1.171 1.00 0.34 C ATOM 153 CD1 TRP A 7 -1.329 2.832 2.406 1.00 0.44 C ATOM 154 CD2 TRP A 7 -1.870 4.282 0.790 1.00 0.51 C ATOM 155 NE1 TRP A 7 -0.927 4.081 2.809 1.00 0.62 N ATOM 156 CE2 TRP A 7 -1.251 4.986 1.836 1.00 0.65 C ATOM 157 CE3 TRP A 7 -2.299 4.988 -0.340 1.00 0.62 C ATOM 158 CZ2 TRP A 7 -1.054 6.362 1.790 1.00 0.85 C ATOM 159 CZ3 TRP A 7 -2.102 6.352 -0.385 1.00 0.81 C ATOM 160 CH2 TRP A 7 -1.485 7.028 0.676 1.00 0.91 C ATOM 161 H TRP A 7 -3.251 0.065 -1.288 1.00 0.17 H ATOM 162 HA TRP A 7 -1.035 1.708 -1.197 1.00 0.18 H ATOM 163 HB2 TRP A 7 -3.299 2.178 -0.236 1.00 0.20 H ATOM 164 HB3 TRP A 7 -2.866 1.120 1.141 1.00 0.20 H ATOM 165 HD1 TRP A 7 -1.185 1.915 2.964 1.00 0.44 H ATOM 166 HE1 TRP A 7 -0.451 4.289 3.675 1.00 0.62 H ATOM 167 HE3 TRP A 7 -2.762 4.471 -1.167 1.00 0.62 H ATOM 168 HZ2 TRP A 7 -0.586 6.889 2.607 1.00 0.85 H ATOM 169 HZ3 TRP A 7 -2.430 6.911 -1.252 1.00 0.81 H ATOM 170 HH2 TRP A 7 -1.353 8.100 0.611 1.00 0.91 H ATOM 171 N ARG A 8 -0.776 -0.584 1.186 1.00 0.16 N ATOM 172 CA ARG A 8 0.201 -1.226 2.052 1.00 0.22 C ATOM 173 C ARG A 8 1.162 -2.101 1.239 1.00 0.20 C ATOM 174 O ARG A 8 2.326 -2.261 1.612 1.00 0.23 O ATOM 175 CB ARG A 8 -0.472 -2.025 3.178 1.00 0.36 C ATOM 176 CG ARG A 8 -1.285 -3.223 2.723 1.00 0.93 C ATOM 177 CD ARG A 8 -1.737 -4.047 3.917 1.00 1.11 C ATOM 178 NE ARG A 8 -2.484 -5.243 3.530 1.00 1.71 N ATOM 179 CZ ARG A 8 -2.072 -6.484 3.789 1.00 2.38 C ATOM 180 NH1 ARG A 8 -0.893 -6.678 4.366 1.00 2.43 N ATOM 181 NH2 ARG A 8 -2.829 -7.530 3.466 1.00 3.45 N1+ ATOM 182 H ARG A 8 -1.759 -0.841 1.233 1.00 0.16 H ATOM 183 HA ARG A 8 0.822 -0.455 2.513 1.00 0.22 H ATOM 184 HB2 ARG A 8 0.316 -2.372 3.849 1.00 0.36 H ATOM 185 HB3 ARG A 8 -1.119 -1.354 3.746 1.00 0.36 H ATOM 186 HG2 ARG A 8 -2.157 -2.888 2.163 1.00 0.93 H ATOM 187 HG3 ARG A 8 -0.680 -3.867 2.086 1.00 0.93 H ATOM 188 HD2 ARG A 8 -0.871 -4.269 4.539 1.00 1.11 H ATOM 189 HD3 ARG A 8 -2.398 -3.421 4.521 1.00 1.11 H ATOM 190 HE ARG A 8 -3.378 -5.118 3.087 1.00 1.71 H ATOM 191 HH11 ARG A 8 -0.338 -5.890 4.633 1.00 2.43 H ATOM 192 HH12 ARG A 8 -0.581 -7.609 4.578 1.00 2.43 H ATOM 193 HH21 ARG A 8 -2.524 -8.458 3.704 1.00 3.45 H ATOM 194 HH22 ARG A 8 -3.762 -7.386 3.124 1.00 3.45 H ATOM 195 N ARG A 9 0.672 -2.654 0.126 1.00 0.21 N ATOM 196 CA ARG A 9 1.523 -3.398 -0.803 1.00 0.25 C ATOM 197 C ARG A 9 2.660 -2.510 -1.293 1.00 0.21 C ATOM 198 O ARG A 9 3.836 -2.859 -1.187 1.00 0.26 O ATOM 199 CB ARG A 9 0.711 -3.878 -2.007 1.00 0.33 C ATOM 200 CG ARG A 9 -0.107 -5.131 -1.771 1.00 1.21 C ATOM 201 CD ARG A 9 -0.878 -5.498 -3.031 1.00 1.46 C ATOM 202 NE ARG A 9 -1.415 -6.857 -2.991 1.00 2.08 N ATOM 203 CZ ARG A 9 -1.818 -7.523 -4.072 1.00 2.69 C ATOM 204 NH1 ARG A 9 -1.816 -6.936 -5.262 1.00 2.94 N ATOM 205 NH2 ARG A 9 -2.224 -8.779 -3.967 1.00 3.48 N1+ ATOM 206 H ARG A 9 -0.285 -2.452 -0.128 1.00 0.21 H ATOM 207 HA ARG A 9 1.990 -4.246 -0.299 1.00 0.25 H ATOM 208 HB2 ARG A 9 0.065 -3.132 -2.415 1.00 0.33 H ATOM 209 HB3 ARG A 9 1.424 -4.120 -2.798 1.00 0.33 H ATOM 210 HG2 ARG A 9 0.578 -5.943 -1.521 1.00 1.21 H ATOM 211 HG3 ARG A 9 -0.792 -4.993 -0.938 1.00 1.21 H ATOM 212 HD2 ARG A 9 -1.699 -4.797 -3.166 1.00 1.46 H ATOM 213 HD3 ARG A 9 -0.194 -5.406 -3.878 1.00 1.46 H ATOM 214 HE ARG A 9 -1.389 -7.340 -2.109 1.00 2.08 H ATOM 215 HH11 ARG A 9 -1.438 -6.009 -5.351 1.00 2.94 H ATOM 216 HH12 ARG A 9 -2.067 -7.445 -6.091 1.00 2.94 H ATOM 217 HH21 ARG A 9 -2.417 -9.296 -4.808 1.00 3.48 H ATOM 218 HH22 ARG A 9 -2.046 -9.285 -3.117 1.00 3.48 H ATOM 219 N TRP A 10 2.282 -1.352 -1.820 1.00 0.18 N ATOM 220 CA TRP A 10 3.237 -0.365 -2.301 1.00 0.18 C ATOM 221 C TRP A 10 4.218 0.031 -1.205 1.00 0.15 C ATOM 222 O TRP A 10 5.432 0.069 -1.431 1.00 0.15 O ATOM 223 CB TRP A 10 2.483 0.870 -2.813 1.00 0.24 C ATOM 224 CG TRP A 10 3.249 2.151 -2.673 1.00 0.27 C ATOM 225 CD1 TRP A 10 3.111 3.074 -1.678 1.00 0.32 C ATOM 226 CD2 TRP A 10 4.269 2.650 -3.543 1.00 0.33 C ATOM 227 NE1 TRP A 10 3.986 4.109 -1.869 1.00 0.39 N ATOM 228 CE2 TRP A 10 4.706 3.876 -3.010 1.00 0.39 C ATOM 229 CE3 TRP A 10 4.852 2.181 -4.715 1.00 0.39 C ATOM 230 CZ2 TRP A 10 5.703 4.636 -3.608 1.00 0.48 C ATOM 231 CZ3 TRP A 10 5.841 2.936 -5.313 1.00 0.49 C ATOM 232 CH2 TRP A 10 6.258 4.152 -4.758 1.00 0.53 C ATOM 233 H TRP A 10 1.294 -1.141 -1.883 1.00 0.18 H ATOM 234 HA TRP A 10 3.823 -0.781 -3.120 1.00 0.18 H ATOM 235 HB2 TRP A 10 2.220 0.718 -3.861 1.00 0.24 H ATOM 236 HB3 TRP A 10 1.551 0.987 -2.259 1.00 0.24 H ATOM 237 HD1 TRP A 10 2.390 2.992 -0.871 1.00 0.32 H ATOM 238 HE1 TRP A 10 3.967 4.965 -1.341 1.00 0.39 H ATOM 239 HE3 TRP A 10 4.529 1.247 -5.149 1.00 0.39 H ATOM 240 HZ2 TRP A 10 6.011 5.584 -3.206 1.00 0.48 H ATOM 241 HZ3 TRP A 10 6.299 2.587 -6.228 1.00 0.49 H ATOM 242 HH2 TRP A 10 7.035 4.717 -5.256 1.00 0.53 H ATOM 243 N TRP A 11 3.682 0.316 -0.025 1.00 0.16 N ATOM 244 CA TRP A 11 4.484 0.751 1.107 1.00 0.17 C ATOM 245 C TRP A 11 5.551 -0.285 1.429 1.00 0.14 C ATOM 246 O TRP A 11 6.747 0.022 1.423 1.00 0.18 O ATOM 247 CB TRP A 11 3.576 0.968 2.323 1.00 0.23 C ATOM 248 CG TRP A 11 4.078 1.996 3.288 1.00 0.36 C ATOM 249 CD1 TRP A 11 3.483 3.185 3.602 1.00 0.48 C ATOM 250 CD2 TRP A 11 5.278 1.931 4.066 1.00 0.43 C ATOM 251 NE1 TRP A 11 4.248 3.864 4.524 1.00 0.61 N ATOM 252 CE2 TRP A 11 5.353 3.109 4.829 1.00 0.58 C ATOM 253 CE3 TRP A 11 6.292 0.987 4.189 1.00 0.44 C ATOM 254 CZ2 TRP A 11 6.409 3.362 5.703 1.00 0.71 C ATOM 255 CZ3 TRP A 11 7.339 1.235 5.053 1.00 0.57 C ATOM 256 CH2 TRP A 11 7.391 2.411 5.801 1.00 0.69 C ATOM 257 H TRP A 11 2.670 0.316 0.057 1.00 0.16 H ATOM 258 HA TRP A 11 4.977 1.685 0.848 1.00 0.17 H ATOM 259 HB2 TRP A 11 2.608 1.324 1.972 1.00 0.23 H ATOM 260 HB3 TRP A 11 3.394 0.035 2.857 1.00 0.23 H ATOM 261 HD1 TRP A 11 2.538 3.524 3.192 1.00 0.48 H ATOM 262 HE1 TRP A 11 3.974 4.718 4.992 1.00 0.61 H ATOM 263 HE3 TRP A 11 6.257 0.029 3.716 1.00 0.44 H ATOM 264 HZ2 TRP A 11 6.458 4.274 6.280 1.00 0.71 H ATOM 265 HZ3 TRP A 11 8.200 0.655 5.015 1.00 0.57 H ATOM 266 HH2 TRP A 11 8.252 2.591 6.432 1.00 0.69 H ATOM 267 N ARG A 12 5.106 -1.512 1.680 1.00 0.16 N ATOM 268 CA ARG A 12 5.989 -2.595 2.092 1.00 0.22 C ATOM 269 C ARG A 12 7.020 -2.912 1.004 1.00 0.21 C ATOM 270 O ARG A 12 8.138 -3.340 1.291 1.00 0.27 O ATOM 271 CB ARG A 12 5.150 -3.835 2.415 1.00 0.33 C ATOM 272 CG ARG A 12 5.887 -4.902 3.207 1.00 1.49 C ATOM 273 CD ARG A 12 6.456 -4.344 4.502 1.00 1.87 C ATOM 274 NE ARG A 12 5.432 -3.709 5.336 1.00 2.29 N ATOM 275 CZ ARG A 12 5.673 -2.688 6.153 1.00 2.74 C ATOM 276 NH1 ARG A 12 6.867 -2.119 6.173 1.00 3.00 N ATOM 277 NH2 ARG A 12 4.708 -2.206 6.925 1.00 3.27 N1+ ATOM 278 H ARG A 12 4.109 -1.693 1.610 1.00 0.16 H ATOM 279 HA ARG A 12 6.554 -2.241 2.951 1.00 0.22 H ATOM 280 HB2 ARG A 12 4.272 -3.530 2.985 1.00 0.33 H ATOM 281 HB3 ARG A 12 4.787 -4.275 1.484 1.00 0.33 H ATOM 282 HG2 ARG A 12 5.198 -5.715 3.437 1.00 1.49 H ATOM 283 HG3 ARG A 12 6.703 -5.305 2.606 1.00 1.49 H ATOM 284 HD2 ARG A 12 6.979 -5.125 5.056 1.00 1.87 H ATOM 285 HD3 ARG A 12 7.130 -3.638 4.176 1.00 1.87 H ATOM 286 HE ARG A 12 4.514 -4.109 5.335 1.00 2.29 H ATOM 287 HH11 ARG A 12 7.100 -1.295 6.698 1.00 3.00 H ATOM 288 HH12 ARG A 12 7.602 -2.394 5.511 1.00 3.00 H ATOM 289 HH21 ARG A 12 3.810 -2.642 6.957 1.00 3.27 H ATOM 290 HH22 ARG A 12 4.925 -1.420 7.511 1.00 3.27 H ATOM 291 N ARG A 13 6.627 -2.724 -0.247 1.00 0.18 N ATOM 292 CA ARG A 13 7.524 -2.946 -1.375 1.00 0.22 C ATOM 293 C ARG A 13 8.579 -1.852 -1.498 1.00 0.21 C ATOM 294 O ARG A 13 9.779 -2.120 -1.400 1.00 0.25 O ATOM 295 CB ARG A 13 6.737 -3.037 -2.685 1.00 0.28 C ATOM 296 CG ARG A 13 6.249 -4.435 -3.025 1.00 0.93 C ATOM 297 CD ARG A 13 7.415 -5.401 -3.194 1.00 1.38 C ATOM 298 NE ARG A 13 8.414 -4.893 -4.138 1.00 1.86 N ATOM 299 CZ ARG A 13 9.704 -5.232 -4.113 1.00 2.76 C ATOM 300 NH1 ARG A 13 10.144 -6.115 -3.229 1.00 3.47 N ATOM 301 NH2 ARG A 13 10.554 -4.702 -4.989 1.00 3.35 N1+ ATOM 302 H ARG A 13 5.673 -2.427 -0.415 1.00 0.18 H ATOM 303 HA ARG A 13 8.101 -3.849 -1.193 1.00 0.22 H ATOM 304 HB2 ARG A 13 5.880 -2.365 -2.644 1.00 0.28 H ATOM 305 HB3 ARG A 13 7.351 -2.671 -3.509 1.00 0.28 H ATOM 306 HG2 ARG A 13 5.591 -4.798 -2.234 1.00 0.93 H ATOM 307 HG3 ARG A 13 5.680 -4.393 -3.955 1.00 0.93 H ATOM 308 HD2 ARG A 13 7.855 -5.594 -2.216 1.00 1.38 H ATOM 309 HD3 ARG A 13 7.021 -6.349 -3.568 1.00 1.38 H ATOM 310 HE ARG A 13 8.109 -4.240 -4.840 1.00 1.86 H ATOM 311 HH11 ARG A 13 11.121 -6.330 -3.169 1.00 3.47 H ATOM 312 HH12 ARG A 13 9.493 -6.534 -2.591 1.00 3.47 H ATOM 313 HH21 ARG A 13 10.238 -4.020 -5.654 1.00 3.35 H ATOM 314 HH22 ARG A 13 11.528 -4.941 -4.948 1.00 3.35 H ATOM 315 N TRP A 14 8.130 -0.630 -1.743 1.00 0.20 N ATOM 316 CA TRP A 14 9.034 0.456 -2.087 1.00 0.24 C ATOM 317 C TRP A 14 9.805 0.986 -0.879 1.00 0.21 C ATOM 318 O TRP A 14 11.036 1.020 -0.889 1.00 0.27 O ATOM 319 CB TRP A 14 8.267 1.591 -2.760 1.00 0.31 C ATOM 320 CG TRP A 14 9.160 2.550 -3.493 1.00 0.42 C ATOM 321 CD1 TRP A 14 9.546 2.468 -4.801 1.00 0.54 C ATOM 322 CD2 TRP A 14 9.776 3.735 -2.967 1.00 0.48 C ATOM 323 NE1 TRP A 14 10.374 3.517 -5.115 1.00 0.64 N ATOM 324 CE2 TRP A 14 10.523 4.312 -4.010 1.00 0.60 C ATOM 325 CE3 TRP A 14 9.768 4.364 -1.718 1.00 0.49 C ATOM 326 CZ2 TRP A 14 11.252 5.484 -3.842 1.00 0.70 C ATOM 327 CZ3 TRP A 14 10.491 5.529 -1.555 1.00 0.62 C ATOM 328 CH2 TRP A 14 11.222 6.077 -2.611 1.00 0.71 C ATOM 329 H TRP A 14 7.131 -0.462 -1.735 1.00 0.20 H ATOM 330 HA TRP A 14 9.780 0.086 -2.793 1.00 0.24 H ATOM 331 HB2 TRP A 14 7.605 1.148 -3.506 1.00 0.31 H ATOM 332 HB3 TRP A 14 7.619 2.112 -2.068 1.00 0.31 H ATOM 333 HD1 TRP A 14 9.246 1.681 -5.481 1.00 0.54 H ATOM 334 HE1 TRP A 14 10.812 3.658 -6.014 1.00 0.64 H ATOM 335 HE3 TRP A 14 9.363 3.862 -0.879 1.00 0.49 H ATOM 336 HZ2 TRP A 14 11.830 5.903 -4.652 1.00 0.70 H ATOM 337 HZ3 TRP A 14 10.553 5.992 -0.580 1.00 0.62 H ATOM 338 HH2 TRP A 14 11.802 6.975 -2.443 1.00 0.71 H ATOM 339 N ARG A 15 9.081 1.413 0.150 1.00 0.20 N ATOM 340 CA ARG A 15 9.699 2.114 1.270 1.00 0.22 C ATOM 341 C ARG A 15 10.512 1.155 2.136 1.00 0.26 C ATOM 342 O ARG A 15 11.738 1.272 2.198 1.00 0.44 O ATOM 343 CB ARG A 15 8.637 2.836 2.105 1.00 0.41 C ATOM 344 CG ARG A 15 8.130 4.129 1.479 1.00 0.57 C ATOM 345 CD ARG A 15 7.175 3.873 0.321 1.00 0.40 C ATOM 346 NE ARG A 15 6.826 5.109 -0.383 1.00 0.46 N ATOM 347 CZ ARG A 15 5.970 6.019 0.083 1.00 0.82 C ATOM 348 NH1 ARG A 15 5.319 5.810 1.222 1.00 1.35 N ATOM 349 NH2 ARG A 15 5.754 7.133 -0.602 1.00 0.88 N1+ ATOM 350 H ARG A 15 8.103 1.151 0.194 1.00 0.20 H ATOM 351 HA ARG A 15 10.432 2.833 0.899 1.00 0.22 H ATOM 352 HB2 ARG A 15 7.797 2.176 2.309 1.00 0.41 H ATOM 353 HB3 ARG A 15 9.087 3.102 3.064 1.00 0.41 H ATOM 354 HG2 ARG A 15 7.605 4.691 2.252 1.00 0.57 H ATOM 355 HG3 ARG A 15 8.979 4.730 1.153 1.00 0.57 H ATOM 356 HD2 ARG A 15 7.577 3.176 -0.389 1.00 0.40 H ATOM 357 HD3 ARG A 15 6.273 3.403 0.713 1.00 0.40 H ATOM 358 HE ARG A 15 7.302 5.285 -1.257 1.00 0.46 H ATOM 359 HH11 ARG A 15 5.504 4.964 1.737 1.00 1.35 H ATOM 360 HH12 ARG A 15 4.697 6.504 1.592 1.00 1.35 H ATOM 361 HH21 ARG A 15 5.128 7.836 -0.251 1.00 0.88 H ATOM 362 HH22 ARG A 15 6.282 7.316 -1.439 1.00 0.88 H ATOM 363 N ARG A 16 9.812 0.212 2.780 1.00 0.40 N ATOM 364 CA ARG A 16 10.426 -0.903 3.499 1.00 0.55 C ATOM 365 C ARG A 16 9.445 -1.514 4.487 1.00 1.46 C ATOM 366 O ARG A 16 8.808 -2.523 4.143 1.00 2.20 O ATOM 367 CB ARG A 16 11.692 -0.520 4.256 1.00 1.14 C ATOM 368 CG ARG A 16 12.419 -1.746 4.749 1.00 2.07 C ATOM 369 CD ARG A 16 12.742 -2.670 3.586 1.00 2.76 C ATOM 370 NE ARG A 16 13.005 -4.042 4.015 1.00 3.02 N ATOM 371 CZ ARG A 16 12.078 -5.008 4.019 1.00 3.81 C ATOM 372 NH1 ARG A 16 10.808 -4.734 3.721 1.00 4.43 N ATOM 373 NH2 ARG A 16 12.421 -6.246 4.337 1.00 4.37 N1+ ATOM 374 OXT ARG A 16 9.332 -0.991 5.612 1.00 2.24 O1- ATOM 375 H ARG A 16 8.812 0.193 2.633 1.00 0.40 H ATOM 376 HA ARG A 16 10.560 -1.633 2.719 1.00 0.55 H ATOM 377 HB2 ARG A 16 12.488 -0.095 3.669 1.00 1.14 H ATOM 378 HB3 ARG A 16 11.476 0.159 5.083 1.00 1.14 H ATOM 379 HG2 ARG A 16 13.343 -1.453 5.250 1.00 2.07 H ATOM 380 HG3 ARG A 16 11.795 -2.270 5.474 1.00 2.07 H ATOM 381 HD2 ARG A 16 12.014 -2.718 2.791 1.00 2.76 H ATOM 382 HD3 ARG A 16 13.646 -2.282 3.113 1.00 2.76 H ATOM 383 HE ARG A 16 13.950 -4.277 4.260 1.00 3.02 H ATOM 384 HH11 ARG A 16 10.475 -3.776 3.617 1.00 4.43 H ATOM 385 HH12 ARG A 16 10.108 -5.445 3.689 1.00 4.43 H ATOM 386 HH21 ARG A 16 11.714 -6.956 4.379 1.00 4.37 H ATOM 387 HH22 ARG A 16 13.375 -6.462 4.560 1.00 4.37 H TER 388 ARG A 16 END in: ajf: init/ajf nproc: nproc out: - log - cpf - pdb