USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 146 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 LYS NZ :NH3+ -158:sc= -0.293 (180deg=-0.668) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -106:sc= 1.19 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -5.401 1.015 -9.695 1.00 52.41 N ATOM 66 CA LYS A 5 -5.319 1.378 -11.105 1.00 64.31 C ATOM 67 C LYS A 5 -6.578 2.112 -11.553 1.00 12.32 C ATOM 68 O LYS A 5 -7.086 1.883 -12.651 1.00 61.53 O ATOM 69 CB LYS A 5 -5.113 0.127 -11.963 1.00 5.21 C ATOM 70 CG LYS A 5 -5.763 -1.119 -11.388 1.00 13.12 C ATOM 71 CD LYS A 5 -5.413 -2.356 -12.198 1.00 42.41 C ATOM 72 CE LYS A 5 -6.656 -3.011 -12.781 1.00 4.13 C ATOM 73 NZ LYS A 5 -6.400 -3.581 -14.132 1.00 71.14 N ATOM 0 HA LYS A 5 -4.466 2.045 -11.233 1.00 64.31 H new ATOM 0 HB2 LYS A 5 -5.516 0.310 -12.959 1.00 5.21 H new ATOM 0 HB3 LYS A 5 -4.044 -0.052 -12.079 1.00 5.21 H new ATOM 0 HG2 LYS A 5 -5.440 -1.256 -10.356 1.00 13.12 H new ATOM 0 HG3 LYS A 5 -6.845 -0.990 -11.369 1.00 13.12 H new ATOM 0 HD2 LYS A 5 -4.732 -2.084 -13.004 1.00 42.41 H new ATOM 0 HD3 LYS A 5 -4.887 -3.070 -11.564 1.00 42.41 H new ATOM 0 HE2 LYS A 5 -6.998 -3.801 -12.112 1.00 4.13 H new ATOM 0 HE3 LYS A 5 -7.459 -2.276 -12.843 1.00 4.13 H new ATOM 0 HZ1 LYS A 5 -7.300 -3.676 -14.645 1.00 71.14 H new ATOM 0 HZ2 LYS A 5 -5.765 -2.949 -14.661 1.00 71.14 H new ATOM 0 HZ3 LYS A 5 -5.956 -4.516 -14.036 1.00 71.14 H new ATOM 87 N LEU A 6 -7.077 2.997 -10.697 1.00 11.21 N ATOM 88 CA LEU A 6 -8.277 3.767 -11.005 1.00 51.42 C ATOM 89 C LEU A 6 -8.229 4.302 -12.433 1.00 1.43 C ATOM 90 O LEU A 6 -9.247 4.350 -13.124 1.00 22.12 O ATOM 91 CB LEU A 6 -8.430 4.927 -10.019 1.00 35.52 C ATOM 92 CG LEU A 6 -9.443 4.719 -8.892 1.00 5.15 C ATOM 93 CD1 LEU A 6 -10.861 4.722 -9.440 1.00 62.54 C ATOM 94 CD2 LEU A 6 -9.157 3.421 -8.151 1.00 74.30 C ATOM 0 H LEU A 6 -6.669 3.199 -9.784 1.00 11.21 H new ATOM 0 HA LEU A 6 -9.137 3.104 -10.913 1.00 51.42 H new ATOM 0 HB2 LEU A 6 -7.456 5.130 -9.573 1.00 35.52 H new ATOM 0 HB3 LEU A 6 -8.716 5.818 -10.578 1.00 35.52 H new ATOM 0 HG LEU A 6 -9.348 5.545 -8.187 1.00 5.15 H new ATOM 0 HD11 LEU A 6 -11.567 4.573 -8.623 1.00 62.54 H new ATOM 0 HD12 LEU A 6 -11.062 5.678 -9.923 1.00 62.54 H new ATOM 0 HD13 LEU A 6 -10.972 3.917 -10.167 1.00 62.54 H new ATOM 0 HD21 LEU A 6 -9.887 3.289 -7.353 1.00 74.30 H new ATOM 0 HD22 LEU A 6 -9.223 2.583 -8.845 1.00 74.30 H new ATOM 0 HD23 LEU A 6 -8.155 3.459 -7.723 1.00 74.30 H new ATOM 106 N PHE A 7 -7.039 4.702 -12.869 1.00 53.44 N ATOM 107 CA PHE A 7 -6.858 5.233 -14.216 1.00 23.15 C ATOM 108 C PHE A 7 -5.811 4.429 -14.980 1.00 63.45 C ATOM 109 O PHE A 7 -5.634 4.607 -16.185 1.00 43.11 O ATOM 110 CB PHE A 7 -6.443 6.704 -14.155 1.00 4.40 C ATOM 111 CG PHE A 7 -6.995 7.530 -15.282 1.00 65.20 C ATOM 112 CD1 PHE A 7 -6.172 7.958 -16.312 1.00 35.02 C ATOM 113 CD2 PHE A 7 -8.335 7.878 -15.311 1.00 74.23 C ATOM 114 CE1 PHE A 7 -6.677 8.717 -17.351 1.00 12.33 C ATOM 115 CE2 PHE A 7 -8.846 8.637 -16.348 1.00 22.54 C ATOM 116 CZ PHE A 7 -8.015 9.058 -17.368 1.00 35.21 C ATOM 0 H PHE A 7 -6.186 4.669 -12.310 1.00 53.44 H new ATOM 0 HA PHE A 7 -7.809 5.152 -14.743 1.00 23.15 H new ATOM 0 HB2 PHE A 7 -6.776 7.128 -13.208 1.00 4.40 H new ATOM 0 HB3 PHE A 7 -5.355 6.767 -14.168 1.00 4.40 H new ATOM 0 HD1 PHE A 7 -5.124 7.695 -16.303 1.00 35.02 H new ATOM 0 HD2 PHE A 7 -8.988 7.553 -14.515 1.00 74.23 H new ATOM 0 HE1 PHE A 7 -6.026 9.043 -18.149 1.00 12.33 H new ATOM 0 HE2 PHE A 7 -9.893 8.900 -16.360 1.00 22.54 H new ATOM 0 HZ PHE A 7 -8.411 9.653 -18.178 1.00 35.21 H new ATOM 126 N ALA A 8 -5.119 3.543 -14.271 1.00 32.20 N ATOM 127 CA ALA A 8 -4.091 2.710 -14.882 1.00 60.21 C ATOM 128 C ALA A 8 -4.710 1.638 -15.773 1.00 13.22 C ATOM 129 O ALA A 8 -4.105 1.206 -16.754 1.00 73.41 O ATOM 130 CB ALA A 8 -3.223 2.070 -13.809 1.00 32.14 C ATOM 0 H ALA A 8 -5.252 3.384 -13.272 1.00 32.20 H new ATOM 0 HA ALA A 8 -3.466 3.348 -15.507 1.00 60.21 H new ATOM 0 HB1 ALA A 8 -2.460 1.451 -14.280 1.00 32.14 H new ATOM 0 HB2 ALA A 8 -2.743 2.849 -13.216 1.00 32.14 H new ATOM 0 HB3 ALA A 8 -3.843 1.451 -13.161 1.00 32.14 H new ATOM 136 N LYS A 9 -5.920 1.213 -15.425 1.00 22.54 N ATOM 137 CA LYS A 9 -6.623 0.191 -16.192 1.00 45.43 C ATOM 138 C LYS A 9 -7.426 0.820 -17.326 1.00 74.00 C ATOM 139 O LYS A 9 -7.581 0.226 -18.393 1.00 64.25 O ATOM 140 CB LYS A 9 -7.551 -0.613 -15.280 1.00 21.32 C ATOM 141 CG LYS A 9 -8.572 0.239 -14.546 1.00 43.34 C ATOM 142 CD LYS A 9 -9.988 -0.254 -14.790 1.00 11.14 C ATOM 143 CE LYS A 9 -10.263 -1.550 -14.043 1.00 21.13 C ATOM 144 NZ LYS A 9 -11.625 -1.565 -13.440 1.00 25.11 N ATOM 0 H LYS A 9 -6.435 1.561 -14.616 1.00 22.54 H new ATOM 0 HA LYS A 9 -5.880 -0.479 -16.624 1.00 45.43 H new ATOM 0 HB2 LYS A 9 -8.075 -1.360 -15.877 1.00 21.32 H new ATOM 0 HB3 LYS A 9 -6.949 -1.154 -14.550 1.00 21.32 H new ATOM 0 HG2 LYS A 9 -8.359 0.223 -13.477 1.00 43.34 H new ATOM 0 HG3 LYS A 9 -8.485 1.275 -14.873 1.00 43.34 H new ATOM 0 HD2 LYS A 9 -10.700 0.508 -14.473 1.00 11.14 H new ATOM 0 HD3 LYS A 9 -10.142 -0.409 -15.858 1.00 11.14 H new ATOM 0 HE2 LYS A 9 -10.159 -2.392 -14.727 1.00 21.13 H new ATOM 0 HE3 LYS A 9 -9.517 -1.682 -13.259 1.00 21.13 H new ATOM 0 HZ1 LYS A 9 -11.773 -2.465 -12.940 1.00 25.11 H new ATOM 0 HZ2 LYS A 9 -11.716 -0.776 -12.768 1.00 25.11 H new ATOM 0 HZ3 LYS A 9 -12.338 -1.464 -14.190 1.00 25.11 H new ATOM 158 N ILE A 10 -7.935 2.024 -17.088 1.00 1.24 N ATOM 159 CA ILE A 10 -8.720 2.733 -18.090 1.00 52.41 C ATOM 160 C ILE A 10 -7.831 3.267 -19.208 1.00 52.40 C ATOM 161 O ILE A 10 -8.278 3.445 -20.342 1.00 34.42 O ATOM 162 CB ILE A 10 -9.502 3.905 -17.467 1.00 72.13 C ATOM 163 CG1 ILE A 10 -8.604 5.138 -17.344 1.00 31.54 C ATOM 164 CG2 ILE A 10 -10.057 3.508 -16.107 1.00 44.12 C ATOM 165 CD1 ILE A 10 -8.668 6.055 -18.545 1.00 32.23 C ATOM 0 H ILE A 10 -7.818 2.529 -16.210 1.00 1.24 H new ATOM 0 HA ILE A 10 -9.427 2.014 -18.503 1.00 52.41 H new ATOM 0 HB ILE A 10 -10.339 4.153 -18.120 1.00 72.13 H new ATOM 0 HG12 ILE A 10 -8.890 5.698 -16.454 1.00 31.54 H new ATOM 0 HG13 ILE A 10 -7.573 4.814 -17.199 1.00 31.54 H new ATOM 0 HG21 ILE A 10 -10.607 4.346 -15.680 1.00 44.12 H new ATOM 0 HG22 ILE A 10 -10.727 2.656 -16.222 1.00 44.12 H new ATOM 0 HG23 ILE A 10 -9.236 3.237 -15.444 1.00 44.12 H new ATOM 0 HD11 ILE A 10 -8.007 6.907 -18.388 1.00 32.23 H new ATOM 0 HD12 ILE A 10 -8.353 5.511 -19.435 1.00 32.23 H new ATOM 0 HD13 ILE A 10 -9.690 6.409 -18.678 1.00 32.23 H new ATOM 177 N THR A 11 -6.568 3.521 -18.882 1.00 4.31 N ATOM 178 CA THR A 11 -5.615 4.034 -19.858 1.00 4.31 C ATOM 179 C THR A 11 -4.988 2.901 -20.663 1.00 11.43 C ATOM 180 O THR A 11 -4.351 2.007 -20.105 1.00 14.53 O ATOM 181 CB THR A 11 -4.496 4.845 -19.178 1.00 4.53 C ATOM 182 OG1 THR A 11 -3.958 4.109 -18.074 1.00 33.33 O ATOM 183 CG2 THR A 11 -5.020 6.188 -18.691 1.00 43.10 C ATOM 0 H THR A 11 -6.181 3.380 -17.949 1.00 4.31 H new ATOM 0 HA THR A 11 -6.172 4.688 -20.529 1.00 4.31 H new ATOM 0 HB THR A 11 -3.710 5.024 -19.912 1.00 4.53 H new ATOM 0 HG1 THR A 11 -4.267 4.507 -17.234 1.00 33.33 H new ATOM 0 HG21 THR A 11 -4.212 6.743 -18.214 1.00 43.10 H new ATOM 0 HG22 THR A 11 -5.402 6.758 -19.538 1.00 43.10 H new ATOM 0 HG23 THR A 11 -5.823 6.026 -17.971 1.00 43.10 H new ATOM 191 N LYS A 12 -5.172 2.945 -21.978 1.00 24.50 N ATOM 192 CA LYS A 12 -4.623 1.923 -22.861 1.00 63.35 C ATOM 193 C LYS A 12 -3.679 2.541 -23.888 1.00 74.14 C ATOM 194 O LYS A 12 -3.375 1.931 -24.914 1.00 14.20 O ATOM 195 CB LYS A 12 -5.752 1.176 -23.575 1.00 51.10 C ATOM 196 CG LYS A 12 -6.837 2.090 -24.118 1.00 33.42 C ATOM 197 CD LYS A 12 -6.364 2.849 -25.346 1.00 73.11 C ATOM 198 CE LYS A 12 -7.446 2.911 -26.414 1.00 1.34 C ATOM 199 NZ LYS A 12 -7.588 4.281 -26.980 1.00 10.32 N ATOM 0 H LYS A 12 -5.697 3.677 -22.456 1.00 24.50 H new ATOM 0 HA LYS A 12 -4.058 1.218 -22.252 1.00 63.35 H new ATOM 0 HB2 LYS A 12 -5.331 0.598 -24.397 1.00 51.10 H new ATOM 0 HB3 LYS A 12 -6.201 0.465 -22.882 1.00 51.10 H new ATOM 0 HG2 LYS A 12 -7.718 1.500 -24.371 1.00 33.42 H new ATOM 0 HG3 LYS A 12 -7.138 2.798 -23.345 1.00 33.42 H new ATOM 0 HD2 LYS A 12 -6.074 3.860 -25.061 1.00 73.11 H new ATOM 0 HD3 LYS A 12 -5.476 2.366 -25.754 1.00 73.11 H new ATOM 0 HE2 LYS A 12 -7.207 2.210 -27.214 1.00 1.34 H new ATOM 0 HE3 LYS A 12 -8.397 2.594 -25.986 1.00 1.34 H new ATOM 0 HZ1 LYS A 12 -8.335 4.282 -27.704 1.00 10.32 H new ATOM 0 HZ2 LYS A 12 -7.841 4.946 -26.221 1.00 10.32 H new ATOM 0 HZ3 LYS A 12 -6.688 4.574 -27.411 1.00 10.32 H new ATOM 213 N LYS A 13 -3.218 3.754 -23.606 1.00 2.41 N ATOM 214 CA LYS A 13 -2.307 4.455 -24.503 1.00 65.10 C ATOM 215 C LYS A 13 -0.984 4.759 -23.806 1.00 51.24 C ATOM 216 O LYS A 13 0.016 4.077 -24.028 1.00 13.44 O ATOM 217 CB LYS A 13 -2.945 5.754 -24.999 1.00 2.41 C ATOM 218 CG LYS A 13 -4.019 6.297 -24.072 1.00 4.12 C ATOM 219 CD LYS A 13 -4.203 7.795 -24.249 1.00 34.21 C ATOM 220 CE LYS A 13 -5.394 8.307 -23.454 1.00 13.44 C ATOM 221 NZ LYS A 13 -5.110 9.622 -22.814 1.00 70.04 N ATOM 0 H LYS A 13 -3.461 4.273 -22.762 1.00 2.41 H new ATOM 0 HA LYS A 13 -2.107 3.807 -25.357 1.00 65.10 H new ATOM 0 HB2 LYS A 13 -2.167 6.508 -25.121 1.00 2.41 H new ATOM 0 HB3 LYS A 13 -3.380 5.583 -25.984 1.00 2.41 H new ATOM 0 HG2 LYS A 13 -4.962 5.788 -24.269 1.00 4.12 H new ATOM 0 HG3 LYS A 13 -3.751 6.082 -23.038 1.00 4.12 H new ATOM 0 HD2 LYS A 13 -3.300 8.314 -23.928 1.00 34.21 H new ATOM 0 HD3 LYS A 13 -4.344 8.023 -25.305 1.00 34.21 H new ATOM 0 HE2 LYS A 13 -6.257 8.403 -24.113 1.00 13.44 H new ATOM 0 HE3 LYS A 13 -5.658 7.579 -22.687 1.00 13.44 H new ATOM 0 HZ1 LYS A 13 -5.946 9.937 -22.282 1.00 70.04 H new ATOM 0 HZ2 LYS A 13 -4.303 9.525 -22.165 1.00 70.04 H new ATOM 0 HZ3 LYS A 13 -4.883 10.323 -23.548 1.00 70.04 H new ATOM 235 N ASN A 14 -0.987 5.786 -22.963 1.00 53.51 N ATOM 236 CA ASN A 14 0.212 6.180 -22.233 1.00 64.03 C ATOM 237 C ASN A 14 0.832 4.982 -21.519 1.00 41.53 C ATOM 238 O ASN A 14 2.042 4.935 -21.301 1.00 43.41 O ATOM 239 CB ASN A 14 -0.119 7.277 -21.219 1.00 61.15 C ATOM 240 CG ASN A 14 0.603 8.577 -21.518 1.00 21.25 C ATOM 241 OD1 ASN A 14 1.441 9.028 -20.736 1.00 73.11 O ATOM 242 ND2 ASN A 14 0.280 9.186 -22.653 1.00 24.24 N ATOM 0 H ASN A 14 -1.807 6.361 -22.768 1.00 53.51 H new ATOM 0 HA ASN A 14 0.934 6.566 -22.952 1.00 64.03 H new ATOM 0 HB2 ASN A 14 -1.195 7.454 -21.217 1.00 61.15 H new ATOM 0 HB3 ASN A 14 0.150 6.937 -20.219 1.00 61.15 H new ATOM 0 HD21 ASN A 14 0.732 10.064 -22.907 1.00 24.24 H new ATOM 0 HD22 ASN A 14 -0.420 8.775 -23.271 1.00 24.24 H new ATOM 249 N MET A 15 -0.006 4.017 -21.159 1.00 35.43 N ATOM 250 CA MET A 15 0.459 2.818 -20.471 1.00 63.10 C ATOM 251 C MET A 15 1.476 2.064 -21.322 1.00 23.33 C ATOM 252 O MET A 15 2.579 1.762 -20.866 1.00 11.42 O ATOM 253 CB MET A 15 -0.721 1.904 -20.137 1.00 54.22 C ATOM 254 CG MET A 15 -0.365 0.774 -19.185 1.00 50.10 C ATOM 255 SD MET A 15 -1.130 0.965 -17.563 1.00 60.14 S ATOM 256 CE MET A 15 0.241 1.623 -16.617 1.00 64.45 C ATOM 0 H MET A 15 -1.011 4.041 -21.332 1.00 35.43 H new ATOM 0 HA MET A 15 0.943 3.126 -19.544 1.00 63.10 H new ATOM 0 HB2 MET A 15 -1.519 2.501 -19.696 1.00 54.22 H new ATOM 0 HB3 MET A 15 -1.114 1.479 -21.061 1.00 54.22 H new ATOM 0 HG2 MET A 15 -0.678 -0.175 -19.621 1.00 50.10 H new ATOM 0 HG3 MET A 15 0.718 0.730 -19.069 1.00 50.10 H new ATOM 0 HE1 MET A 15 -0.076 1.795 -15.588 1.00 64.45 H new ATOM 0 HE2 MET A 15 1.066 0.911 -16.628 1.00 64.45 H new ATOM 0 HE3 MET A 15 0.568 2.565 -17.058 1.00 64.45 H new ATOM 266 N ALA A 16 1.098 1.762 -22.559 1.00 70.34 N ATOM 267 CA ALA A 16 1.978 1.044 -23.474 1.00 11.44 C ATOM 268 C ALA A 16 3.070 1.960 -24.016 1.00 52.05 C ATOM 269 O ALA A 16 3.913 1.536 -24.807 1.00 25.00 O ATOM 270 CB ALA A 16 1.174 0.443 -24.617 1.00 30.01 C ATOM 0 H ALA A 16 0.188 2.003 -22.951 1.00 70.34 H new ATOM 0 HA ALA A 16 2.458 0.238 -22.920 1.00 11.44 H new ATOM 0 HB1 ALA A 16 1.844 -0.090 -25.292 1.00 30.01 H new ATOM 0 HB2 ALA A 16 0.435 -0.251 -24.217 1.00 30.01 H new ATOM 0 HB3 ALA A 16 0.667 1.239 -25.163 1.00 30.01 H new ATOM 276 N HIS A 17 3.048 3.218 -23.588 1.00 52.20 N ATOM 277 CA HIS A 17 4.037 4.194 -24.032 1.00 14.32 C ATOM 278 C HIS A 17 5.066 4.461 -22.938 1.00 22.53 C ATOM 279 O HIS A 17 6.147 4.987 -23.204 1.00 61.23 O ATOM 280 CB HIS A 17 3.351 5.501 -24.432 1.00 33.04 C ATOM 281 CG HIS A 17 3.458 5.811 -25.893 1.00 34.20 C ATOM 282 ND1 HIS A 17 4.253 6.821 -26.392 1.00 20.30 N ATOM 283 CD2 HIS A 17 2.865 5.236 -26.966 1.00 30.15 C ATOM 284 CE1 HIS A 17 4.144 6.855 -27.708 1.00 73.30 C ATOM 285 NE2 HIS A 17 3.308 5.903 -28.081 1.00 75.24 N ATOM 0 H HIS A 17 2.356 3.586 -22.934 1.00 52.20 H new ATOM 0 HA HIS A 17 4.553 3.782 -24.899 1.00 14.32 H new ATOM 0 HB2 HIS A 17 2.298 5.448 -24.156 1.00 33.04 H new ATOM 0 HB3 HIS A 17 3.789 6.321 -23.862 1.00 33.04 H new ATOM 0 HD2 HIS A 17 2.173 4.407 -26.948 1.00 30.15 H new ATOM 0 HE1 HIS A 17 4.652 7.544 -28.367 1.00 73.30 H new ATOM 0 HE2 HIS A 17 3.036 5.697 -29.042 1.00 75.24 H new ATOM 293 N ILE A 18 4.723 4.094 -21.707 1.00 40.44 N ATOM 294 CA ILE A 18 5.618 4.294 -20.574 1.00 72.31 C ATOM 295 C ILE A 18 6.996 3.703 -20.851 1.00 41.45 C ATOM 296 O ILE A 18 8.018 4.291 -20.495 1.00 35.01 O ATOM 297 CB ILE A 18 5.050 3.661 -19.290 1.00 74.21 C ATOM 298 CG1 ILE A 18 5.049 2.135 -19.405 1.00 3.04 C ATOM 299 CG2 ILE A 18 3.644 4.178 -19.022 1.00 70.41 C ATOM 300 CD1 ILE A 18 4.129 1.455 -18.415 1.00 51.03 C ATOM 0 H ILE A 18 3.832 3.657 -21.470 1.00 40.44 H new ATOM 0 HA ILE A 18 5.709 5.371 -20.430 1.00 72.31 H new ATOM 0 HB ILE A 18 5.686 3.943 -18.451 1.00 74.21 H new ATOM 0 HG12 ILE A 18 4.752 1.855 -20.416 1.00 3.04 H new ATOM 0 HG13 ILE A 18 6.064 1.767 -19.257 1.00 3.04 H new ATOM 0 HG21 ILE A 18 3.256 3.722 -18.111 1.00 70.41 H new ATOM 0 HG22 ILE A 18 3.671 5.261 -18.902 1.00 70.41 H new ATOM 0 HG23 ILE A 18 2.996 3.922 -19.861 1.00 70.41 H new ATOM 0 HD11 ILE A 18 4.179 0.375 -18.554 1.00 51.03 H new ATOM 0 HD12 ILE A 18 4.438 1.705 -17.400 1.00 51.03 H new ATOM 0 HD13 ILE A 18 3.106 1.794 -18.577 1.00 51.03 H new ATOM 312 N ARG A 19 7.017 2.539 -21.491 1.00 61.25 N ATOM 313 CA ARG A 19 8.270 1.869 -21.818 1.00 22.22 C ATOM 314 C ARG A 19 8.656 2.116 -23.273 1.00 71.13 C ATOM 315 O ARG A 19 8.577 3.242 -23.764 1.00 3.43 O ATOM 316 CB ARG A 19 8.152 0.366 -21.558 1.00 62.24 C ATOM 317 CG ARG A 19 8.420 -0.026 -20.114 1.00 53.14 C ATOM 318 CD ARG A 19 7.462 -1.109 -19.644 1.00 74.23 C ATOM 319 NE ARG A 19 8.114 -2.070 -18.758 1.00 54.33 N ATOM 320 CZ ARG A 19 7.460 -3.013 -18.089 1.00 4.13 C ATOM 321 NH1 ARG A 19 6.144 -3.122 -18.204 1.00 41.43 N ATOM 322 NH2 ARG A 19 8.124 -3.850 -17.302 1.00 21.03 N ATOM 0 H ARG A 19 6.180 2.040 -21.794 1.00 61.25 H new ATOM 0 HA ARG A 19 9.051 2.281 -21.179 1.00 22.22 H new ATOM 0 HB2 ARG A 19 7.151 0.036 -21.835 1.00 62.24 H new ATOM 0 HB3 ARG A 19 8.853 -0.162 -22.205 1.00 62.24 H new ATOM 0 HG2 ARG A 19 9.447 -0.379 -20.016 1.00 53.14 H new ATOM 0 HG3 ARG A 19 8.322 0.851 -19.474 1.00 53.14 H new ATOM 0 HD2 ARG A 19 6.622 -0.649 -19.124 1.00 74.23 H new ATOM 0 HD3 ARG A 19 7.054 -1.632 -20.509 1.00 74.23 H new ATOM 0 HE ARG A 19 9.126 -2.014 -18.647 1.00 54.33 H new ATOM 0 HH11 ARG A 19 5.630 -2.480 -18.808 1.00 41.43 H new ATOM 0 HH12 ARG A 19 5.645 -3.847 -17.689 1.00 41.43 H new ATOM 0 HH21 ARG A 19 9.137 -3.769 -17.211 1.00 21.03 H new ATOM 0 HH22 ARG A 19 7.622 -4.574 -16.788 1.00 21.03 H new