USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 160 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -162:sc= -0.151 (180deg=-0.55) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -113:sc= -1.19 (180deg=-4.68!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.051) USER MOD ----------------------------------------------------------------- ATOM 71 N CYS A 5 4.826 3.293 -8.635 1.00 0.00 N ATOM 72 CA CYS A 5 3.494 3.811 -8.350 1.00 0.00 C ATOM 73 C CYS A 5 3.387 4.270 -6.899 1.00 0.00 C ATOM 74 O CYS A 5 4.391 4.369 -6.194 1.00 0.00 O ATOM 75 CB CYS A 5 2.437 2.743 -8.637 1.00 0.00 C ATOM 76 SG CYS A 5 2.701 1.835 -10.195 1.00 0.00 S ATOM 0 HA CYS A 5 3.320 4.670 -8.998 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.422 2.031 -7.812 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.456 3.217 -8.667 1.00 0.00 H new ATOM 81 N TRP A 6 2.165 4.549 -6.461 1.00 0.00 N ATOM 82 CA TRP A 6 1.927 4.998 -5.094 1.00 0.00 C ATOM 83 C TRP A 6 0.475 4.768 -4.690 1.00 0.00 C ATOM 84 O TRP A 6 0.192 4.327 -3.576 1.00 0.00 O ATOM 85 CB TRP A 6 2.281 6.479 -4.952 1.00 0.00 C ATOM 86 CG TRP A 6 3.030 6.793 -3.693 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.370 7.031 -3.575 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.483 6.902 -2.375 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.688 7.281 -2.262 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.548 7.209 -1.506 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.197 6.773 -1.844 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.365 7.386 -0.137 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.016 6.949 -0.485 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.095 7.253 0.356 1.00 0.00 C ATOM 0 H TRP A 6 1.324 4.472 -7.032 1.00 0.00 H new ATOM 0 HA TRP A 6 2.565 4.415 -4.431 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.881 6.785 -5.809 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.364 7.068 -4.977 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.075 7.024 -4.393 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.622 7.487 -1.907 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.359 6.540 -2.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.195 7.620 0.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.026 6.851 -0.064 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.921 7.385 1.414 1.00 0.00 H new ATOM 105 N TYR A 7 -0.443 5.070 -5.603 1.00 0.00 N ATOM 106 CA TYR A 7 -1.867 4.898 -5.340 1.00 0.00 C ATOM 107 C TYR A 7 -2.692 5.223 -6.581 1.00 0.00 C ATOM 108 O TYR A 7 -2.155 5.367 -7.680 1.00 0.00 O ATOM 109 CB TYR A 7 -2.303 5.789 -4.176 1.00 0.00 C ATOM 110 CG TYR A 7 -3.230 5.099 -3.200 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.863 3.907 -2.588 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.472 5.639 -2.891 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.706 3.273 -1.696 1.00 0.00 C ATOM 114 CE2 TYR A 7 -5.321 5.013 -1.999 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.934 3.830 -1.405 1.00 0.00 C ATOM 116 OH TYR A 7 -5.777 3.202 -0.517 1.00 0.00 O ATOM 0 H TYR A 7 -0.226 5.435 -6.531 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.039 3.855 -5.074 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.418 6.134 -3.642 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.800 6.674 -4.573 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.902 3.469 -2.813 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.779 6.564 -3.356 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.405 2.347 -1.229 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.282 5.448 -1.768 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.600 3.725 -0.422 1.00 0.00 H new ATOM 126 N THR A 8 -4.004 5.338 -6.398 1.00 0.00 N ATOM 127 CA THR A 8 -4.906 5.645 -7.501 1.00 0.00 C ATOM 128 C THR A 8 -5.235 7.133 -7.544 1.00 0.00 C ATOM 129 O THR A 8 -6.271 7.535 -8.075 1.00 0.00 O ATOM 130 CB THR A 8 -6.217 4.843 -7.395 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.941 3.511 -6.949 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.933 4.797 -8.736 1.00 0.00 C ATOM 0 H THR A 8 -4.465 5.223 -5.496 1.00 0.00 H new ATOM 0 HA THR A 8 -4.390 5.363 -8.419 1.00 0.00 H new ATOM 0 HB THR A 8 -6.865 5.340 -6.673 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.779 3.008 -6.882 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.856 4.225 -8.636 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.168 5.812 -9.058 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.290 4.321 -9.476 1.00 0.00 H new ATOM 140 N LEU A 9 -4.348 7.947 -6.982 1.00 0.00 N ATOM 141 CA LEU A 9 -4.544 9.392 -6.957 1.00 0.00 C ATOM 142 C LEU A 9 -4.625 9.955 -8.372 1.00 0.00 C ATOM 143 O LEU A 9 -5.343 10.921 -8.627 1.00 0.00 O ATOM 144 CB LEU A 9 -3.406 10.068 -6.191 1.00 0.00 C ATOM 145 CG LEU A 9 -3.673 10.365 -4.715 1.00 0.00 C ATOM 146 CD1 LEU A 9 -3.568 9.093 -3.887 1.00 0.00 C ATOM 147 CD2 LEU A 9 -2.706 11.420 -4.200 1.00 0.00 C ATOM 0 H LEU A 9 -3.486 7.631 -6.538 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.487 9.597 -6.450 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.522 9.434 -6.259 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.165 11.006 -6.692 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.687 10.753 -4.620 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.761 9.324 -2.839 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.301 8.368 -4.240 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.566 8.675 -3.988 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.911 11.619 -3.148 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.683 11.060 -4.309 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.830 12.338 -4.774 1.00 0.00 H new ATOM 159 N ALA A 10 -3.884 9.343 -9.290 1.00 0.00 N ATOM 160 CA ALA A 10 -3.875 9.781 -10.681 1.00 0.00 C ATOM 161 C ALA A 10 -3.298 11.187 -10.810 1.00 0.00 C ATOM 162 O ALA A 10 -3.992 12.117 -11.221 1.00 0.00 O ATOM 163 CB ALA A 10 -5.281 9.730 -11.259 1.00 0.00 C ATOM 0 H ALA A 10 -3.282 8.543 -9.096 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.237 9.102 -11.246 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.260 10.060 -12.298 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.658 8.708 -11.210 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.935 10.386 -10.684 1.00 0.00 H new ATOM 169 N MET A 11 -2.026 11.334 -10.456 1.00 0.00 N ATOM 170 CA MET A 11 -1.356 12.627 -10.534 1.00 0.00 C ATOM 171 C MET A 11 -1.285 13.117 -11.976 1.00 0.00 C ATOM 172 O MET A 11 -1.902 14.121 -12.333 1.00 0.00 O ATOM 173 CB MET A 11 0.052 12.532 -9.945 1.00 0.00 C ATOM 174 CG MET A 11 0.104 11.818 -8.604 1.00 0.00 C ATOM 175 SD MET A 11 0.983 10.246 -8.688 1.00 0.00 S ATOM 176 CE MET A 11 0.268 9.383 -7.290 1.00 0.00 C ATOM 0 H MET A 11 -1.438 10.574 -10.112 1.00 0.00 H new ATOM 0 HA MET A 11 -1.937 13.344 -9.954 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.697 12.009 -10.651 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.456 13.537 -9.828 1.00 0.00 H new ATOM 0 HG2 MET A 11 0.590 12.463 -7.872 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.912 11.643 -8.250 1.00 0.00 H new ATOM 0 HE1 MET A 11 0.910 8.548 -7.011 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.177 10.068 -6.447 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.719 9.007 -7.560 1.00 0.00 H new ATOM 186 N CYS A 12 -0.529 12.402 -12.803 1.00 0.00 N ATOM 187 CA CYS A 12 -0.376 12.764 -14.206 1.00 0.00 C ATOM 188 C CYS A 12 -1.736 12.957 -14.870 1.00 0.00 C ATOM 189 O CYS A 12 -2.740 12.400 -14.427 1.00 0.00 O ATOM 190 CB CYS A 12 0.417 11.686 -14.949 1.00 0.00 C ATOM 191 SG CYS A 12 -0.510 10.145 -15.235 1.00 0.00 S ATOM 0 H CYS A 12 -0.013 11.568 -12.525 1.00 0.00 H new ATOM 0 HA CYS A 12 0.170 13.706 -14.254 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.741 12.086 -15.910 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.317 11.455 -14.380 1.00 0.00 H new ATOM 196 N GLY A 13 -1.761 13.752 -15.936 1.00 0.00 N ATOM 197 CA GLY A 13 -3.003 14.005 -16.643 1.00 0.00 C ATOM 198 C GLY A 13 -3.689 15.273 -16.175 1.00 0.00 C ATOM 199 O GLY A 13 -4.430 15.901 -16.930 1.00 0.00 O ATOM 0 H GLY A 13 -0.944 14.225 -16.322 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.801 14.078 -17.712 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.676 13.159 -16.503 1.00 0.00 H new ATOM 203 N ALA A 14 -3.444 15.649 -14.924 1.00 0.00 N ATOM 204 CA ALA A 14 -4.044 16.850 -14.356 1.00 0.00 C ATOM 205 C ALA A 14 -3.026 17.982 -14.268 1.00 0.00 C ATOM 206 O ALA A 14 -3.168 18.895 -13.456 1.00 0.00 O ATOM 207 CB ALA A 14 -4.623 16.551 -12.981 1.00 0.00 C ATOM 0 H ALA A 14 -2.834 15.139 -14.285 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.850 17.171 -15.016 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.068 17.457 -12.569 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.387 15.779 -13.068 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.829 16.203 -12.320 1.00 0.00 H new ATOM 213 N GLY A 15 -1.999 17.916 -15.110 1.00 0.00 N ATOM 214 CA GLY A 15 -0.973 18.942 -15.110 1.00 0.00 C ATOM 215 C GLY A 15 0.309 18.480 -14.446 1.00 0.00 C ATOM 216 O GLY A 15 1.380 19.032 -14.697 1.00 0.00 O ATOM 0 H GLY A 15 -1.859 17.170 -15.792 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.760 19.239 -16.137 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.348 19.826 -14.594 1.00 0.00 H new ATOM 220 N TYR A 16 0.199 17.466 -13.595 1.00 0.00 N ATOM 221 CA TYR A 16 1.358 16.932 -12.888 1.00 0.00 C ATOM 222 C TYR A 16 2.474 16.574 -13.865 1.00 0.00 C ATOM 223 O TYR A 16 3.655 16.630 -13.523 1.00 0.00 O ATOM 224 CB TYR A 16 0.963 15.700 -12.074 1.00 0.00 C ATOM 225 CG TYR A 16 0.627 16.008 -10.632 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.647 16.428 -10.269 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.584 15.879 -9.633 1.00 0.00 C ATOM 228 CE1 TYR A 16 -0.957 16.712 -8.954 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.282 16.159 -8.314 1.00 0.00 C ATOM 230 CZ TYR A 16 0.010 16.576 -7.980 1.00 0.00 C ATOM 231 OH TYR A 16 -0.296 16.856 -6.668 1.00 0.00 O ATOM 0 H TYR A 16 -0.680 16.997 -13.378 1.00 0.00 H new ATOM 0 HA TYR A 16 1.725 17.703 -12.211 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.103 15.224 -12.545 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.780 14.979 -12.102 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.407 16.534 -11.028 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.581 15.554 -9.892 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.952 17.039 -8.689 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.037 16.052 -7.549 1.00 0.00 H new ATOM 0 HH TYR A 16 0.495 16.709 -6.109 1.00 0.00 H new ATOM 241 N ASP A 17 2.090 16.206 -15.083 1.00 0.00 N ATOM 242 CA ASP A 17 3.056 15.840 -16.111 1.00 0.00 C ATOM 243 C ASP A 17 2.831 16.652 -17.383 1.00 0.00 C ATOM 244 O ASP A 17 1.996 17.556 -17.414 1.00 0.00 O ATOM 245 CB ASP A 17 2.961 14.346 -16.422 1.00 0.00 C ATOM 246 CG ASP A 17 3.309 13.482 -15.226 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.673 13.653 -14.164 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.218 12.635 -15.350 1.00 0.00 O ATOM 0 H ASP A 17 1.116 16.154 -15.382 1.00 0.00 H new ATOM 0 HA ASP A 17 4.054 16.062 -15.732 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.950 14.111 -16.754 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.632 14.106 -17.247 1.00 0.00 H new ATOM 253 N SER A 18 3.581 16.323 -18.430 1.00 0.00 N ATOM 254 CA SER A 18 3.466 17.025 -19.703 1.00 0.00 C ATOM 255 C SER A 18 2.327 16.450 -20.539 1.00 0.00 C ATOM 256 O SER A 18 2.628 15.475 -21.227 1.00 0.00 O ATOM 257 CB SER A 18 4.781 16.934 -20.480 1.00 0.00 C ATOM 258 OG SER A 18 5.683 17.951 -20.077 1.00 0.00 O ATOM 0 H SER A 18 4.274 15.575 -18.422 1.00 0.00 H new ATOM 0 HA SER A 18 3.247 18.072 -19.494 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.235 15.956 -20.319 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.583 17.022 -21.548 1.00 0.00 H new ATOM 0 HG SER A 18 6.516 17.870 -20.587 1.00 0.00 H new ATOM 263 N GLY A 19 1.189 16.494 -19.829 1.00 0.00 N ATOM 264 CA GLY A 19 0.238 15.399 -19.871 1.00 0.00 C ATOM 265 C GLY A 19 0.852 14.117 -20.396 1.00 0.00 C ATOM 266 O GLY A 19 0.642 13.746 -21.551 1.00 0.00 O ATOM 0 H GLY A 19 0.917 17.272 -19.228 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.156 15.226 -18.870 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.606 15.679 -20.502 1.00 0.00 H new ATOM 270 N THR A 20 1.616 13.437 -19.546 1.00 0.00 N ATOM 271 CA THR A 20 2.265 12.190 -19.931 1.00 0.00 C ATOM 272 C THR A 20 2.470 11.281 -18.725 1.00 0.00 C ATOM 273 O THR A 20 2.853 11.739 -17.648 1.00 0.00 O ATOM 274 CB THR A 20 3.628 12.450 -20.600 1.00 0.00 C ATOM 275 OG1 THR A 20 4.101 11.254 -21.229 1.00 0.00 O ATOM 276 CG2 THR A 20 4.649 12.932 -19.581 1.00 0.00 C ATOM 0 H THR A 20 1.800 13.729 -18.586 1.00 0.00 H new ATOM 0 HA THR A 20 1.605 11.698 -20.645 1.00 0.00 H new ATOM 0 HB THR A 20 3.496 13.228 -21.352 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.967 11.428 -21.653 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.603 13.109 -20.078 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.300 13.859 -19.126 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.777 12.174 -18.808 1.00 0.00 H new ATOM 284 N CYS A 21 2.213 9.991 -18.912 1.00 0.00 N ATOM 285 CA CYS A 21 2.369 9.017 -17.839 1.00 0.00 C ATOM 286 C CYS A 21 3.272 7.867 -18.275 1.00 0.00 C ATOM 287 O CYS A 21 3.820 7.878 -19.378 1.00 0.00 O ATOM 288 CB CYS A 21 1.003 8.473 -17.412 1.00 0.00 C ATOM 289 SG CYS A 21 -0.264 9.758 -17.165 1.00 0.00 S ATOM 0 H CYS A 21 1.896 9.596 -19.797 1.00 0.00 H new ATOM 0 HA CYS A 21 2.834 9.520 -16.991 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.651 7.771 -18.168 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.121 7.911 -16.485 1.00 0.00 H new ATOM 294 N ASP A 22 3.423 6.876 -17.403 1.00 0.00 N ATOM 295 CA ASP A 22 4.258 5.718 -17.698 1.00 0.00 C ATOM 296 C ASP A 22 3.812 4.505 -16.888 1.00 0.00 C ATOM 297 O ASP A 22 3.163 3.600 -17.413 1.00 0.00 O ATOM 298 CB ASP A 22 5.726 6.033 -17.402 1.00 0.00 C ATOM 299 CG ASP A 22 6.548 6.199 -18.664 1.00 0.00 C ATOM 300 OD1 ASP A 22 6.880 5.174 -19.296 1.00 0.00 O ATOM 301 OD2 ASP A 22 6.860 7.354 -19.021 1.00 0.00 O ATOM 0 H ASP A 22 2.978 6.852 -16.486 1.00 0.00 H new ATOM 0 HA ASP A 22 4.150 5.484 -18.757 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.786 6.946 -16.810 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.152 5.232 -16.797 1.00 0.00 H new ATOM 306 N TYR A 23 4.164 4.494 -15.607 1.00 0.00 N ATOM 307 CA TYR A 23 3.803 3.390 -14.725 1.00 0.00 C ATOM 308 C TYR A 23 2.290 3.308 -14.547 1.00 0.00 C ATOM 309 O TYR A 23 1.744 2.243 -14.260 1.00 0.00 O ATOM 310 CB TYR A 23 4.480 3.556 -13.363 1.00 0.00 C ATOM 311 CG TYR A 23 5.934 3.959 -13.455 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.842 3.197 -14.180 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.400 5.101 -12.815 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.172 3.561 -14.266 1.00 0.00 C ATOM 315 CE2 TYR A 23 7.728 5.473 -12.897 1.00 0.00 C ATOM 316 CZ TYR A 23 8.610 4.700 -13.623 1.00 0.00 C ATOM 317 OH TYR A 23 9.934 5.067 -13.706 1.00 0.00 O ATOM 0 H TYR A 23 4.699 5.237 -15.156 1.00 0.00 H new ATOM 0 HA TYR A 23 4.147 2.463 -15.184 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.939 4.307 -12.787 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.406 2.618 -12.813 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.502 2.305 -14.685 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.713 5.708 -12.244 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.865 2.957 -14.833 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.074 6.365 -12.395 1.00 0.00 H new ATOM 0 HH TYR A 23 10.077 5.893 -13.198 1.00 0.00 H new ATOM 327 N MET A 24 1.618 4.442 -14.720 1.00 0.00 N ATOM 328 CA MET A 24 0.167 4.499 -14.581 1.00 0.00 C ATOM 329 C MET A 24 -0.515 3.632 -15.634 1.00 0.00 C ATOM 330 O MET A 24 -1.453 2.894 -15.332 1.00 0.00 O ATOM 331 CB MET A 24 -0.321 5.944 -14.698 1.00 0.00 C ATOM 332 CG MET A 24 0.065 6.814 -13.513 1.00 0.00 C ATOM 333 SD MET A 24 1.635 7.666 -13.759 1.00 0.00 S ATOM 334 CE MET A 24 2.738 6.625 -12.806 1.00 0.00 C ATOM 0 H MET A 24 2.055 5.333 -14.956 1.00 0.00 H new ATOM 0 HA MET A 24 -0.094 4.114 -13.595 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.086 6.384 -15.609 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.406 5.945 -14.801 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.720 7.550 -13.337 1.00 0.00 H new ATOM 0 HG3 MET A 24 0.128 6.195 -12.618 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.105 7.179 -11.942 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.201 5.739 -12.468 1.00 0.00 H new ATOM 0 HE3 MET A 24 3.581 6.323 -13.428 1.00 0.00 H new ATOM 344 N TYR A 25 -0.038 3.726 -16.870 1.00 0.00 N ATOM 345 CA TYR A 25 -0.603 2.953 -17.969 1.00 0.00 C ATOM 346 C TYR A 25 -0.323 1.464 -17.789 1.00 0.00 C ATOM 347 O TYR A 25 -0.864 0.627 -18.511 1.00 0.00 O ATOM 348 CB TYR A 25 -0.033 3.432 -19.305 1.00 0.00 C ATOM 349 CG TYR A 25 -0.697 4.684 -19.833 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.807 5.822 -19.042 1.00 0.00 C ATOM 351 CD2 TYR A 25 -1.216 4.729 -21.120 1.00 0.00 C ATOM 352 CE1 TYR A 25 -1.413 6.968 -19.519 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.823 5.871 -21.606 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.919 6.987 -20.802 1.00 0.00 C ATOM 355 OH TYR A 25 -2.524 8.126 -21.282 1.00 0.00 O ATOM 0 H TYR A 25 0.739 4.331 -17.136 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.682 3.104 -17.967 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.035 3.618 -19.189 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.139 2.636 -20.042 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.412 5.810 -18.037 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.144 3.856 -21.752 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.490 7.844 -18.891 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.220 5.889 -22.610 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.825 7.974 -22.202 1.00 0.00 H new ATOM 365 N SER A 26 0.527 1.142 -16.819 1.00 0.00 N ATOM 366 CA SER A 26 0.884 -0.244 -16.544 1.00 0.00 C ATOM 367 C SER A 26 -0.127 -0.888 -15.599 1.00 0.00 C ATOM 368 O SER A 26 0.224 -1.742 -14.784 1.00 0.00 O ATOM 369 CB SER A 26 2.286 -0.322 -15.937 1.00 0.00 C ATOM 370 OG SER A 26 2.897 -1.569 -16.222 1.00 0.00 O ATOM 0 H SER A 26 0.981 1.823 -16.210 1.00 0.00 H new ATOM 0 HA SER A 26 0.874 -0.789 -17.488 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.902 0.487 -16.331 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.227 -0.181 -14.858 1.00 0.00 H new ATOM 0 HG SER A 26 3.792 -1.593 -15.824 1.00 0.00 H new ATOM 376 N HIS A 27 -1.384 -0.472 -15.715 1.00 0.00 N ATOM 377 CA HIS A 27 -2.448 -1.008 -14.873 1.00 0.00 C ATOM 378 C HIS A 27 -2.096 -0.862 -13.396 1.00 0.00 C ATOM 379 O HIS A 27 -2.220 -1.811 -12.621 1.00 0.00 O ATOM 380 CB HIS A 27 -2.700 -2.478 -15.207 1.00 0.00 C ATOM 381 CG HIS A 27 -4.089 -2.936 -14.886 1.00 0.00 C ATOM 382 ND1 HIS A 27 -4.413 -3.597 -13.720 1.00 0.00 N ATOM 383 CD2 HIS A 27 -5.242 -2.823 -15.585 1.00 0.00 C ATOM 384 CE1 HIS A 27 -5.705 -3.872 -13.717 1.00 0.00 C ATOM 385 NE2 HIS A 27 -6.232 -3.412 -14.838 1.00 0.00 N ATOM 0 H HIS A 27 -1.691 0.234 -16.384 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.356 -0.438 -15.070 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.510 -2.639 -16.268 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.987 -3.094 -14.658 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.361 -2.356 -16.551 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.240 -4.386 -12.932 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.214 -3.483 -15.105 1.00 0.00 H new ATOM 393 N CYS A 28 -1.656 0.332 -13.012 1.00 0.00 N ATOM 394 CA CYS A 28 -1.285 0.602 -11.628 1.00 0.00 C ATOM 395 C CYS A 28 -2.206 1.652 -11.013 1.00 0.00 C ATOM 396 O CYS A 28 -2.304 1.768 -9.791 1.00 0.00 O ATOM 397 CB CYS A 28 0.169 1.075 -11.551 1.00 0.00 C ATOM 398 SG CYS A 28 1.059 0.501 -10.069 1.00 0.00 S ATOM 0 H CYS A 28 -1.548 1.128 -13.640 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.390 -0.324 -11.062 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.700 0.729 -12.438 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.187 2.165 -11.574 1.00 0.00 H new ATOM 403 N PHE A 29 -2.879 2.414 -11.868 1.00 0.00 N ATOM 404 CA PHE A 29 -3.792 3.455 -11.410 1.00 0.00 C ATOM 405 C PHE A 29 -5.213 3.184 -11.896 1.00 0.00 C ATOM 406 O PHE A 29 -6.186 3.587 -11.259 1.00 0.00 O ATOM 407 CB PHE A 29 -3.325 4.826 -11.902 1.00 0.00 C ATOM 408 CG PHE A 29 -2.209 5.409 -11.083 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.026 4.710 -10.902 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.343 6.656 -10.493 1.00 0.00 C ATOM 411 CE1 PHE A 29 0.002 5.244 -10.149 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.318 7.195 -9.740 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.144 6.488 -9.566 1.00 0.00 C ATOM 0 H PHE A 29 -2.810 2.330 -12.882 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.792 3.449 -10.320 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.997 4.739 -12.938 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.170 5.514 -11.892 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.906 3.737 -11.355 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.259 7.213 -10.623 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.919 4.689 -10.016 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.434 8.169 -9.288 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.658 6.907 -8.976 1.00 0.00 H new ATOM 423 N GLY A 30 -5.324 2.499 -13.030 1.00 0.00 N ATOM 424 CA GLY A 30 -6.629 2.187 -13.583 1.00 0.00 C ATOM 425 C GLY A 30 -7.237 3.358 -14.330 1.00 0.00 C ATOM 426 O GLY A 30 -8.459 3.497 -14.392 1.00 0.00 O ATOM 0 H GLY A 30 -4.534 2.155 -13.575 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.540 1.336 -14.258 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.299 1.886 -12.778 1.00 0.00 H new