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 -128:sc= -0.234 (180deg=-0.644) 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 139:sc= -0.988 (180deg=-3.38!) 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= -0.0817 X(o=-0.082,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 71 N CYS A 5 4.804 3.278 -8.779 1.00 0.00 N ATOM 72 CA CYS A 5 3.506 3.879 -8.498 1.00 0.00 C ATOM 73 C CYS A 5 3.437 4.375 -7.056 1.00 0.00 C ATOM 74 O CYS A 5 4.448 4.423 -6.357 1.00 0.00 O ATOM 75 CB CYS A 5 2.386 2.869 -8.756 1.00 0.00 C ATOM 76 SG CYS A 5 2.599 1.897 -10.281 1.00 0.00 S ATOM 0 HA CYS A 5 3.377 4.732 -9.164 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.324 2.186 -7.908 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.436 3.401 -8.807 1.00 0.00 H new ATOM 81 N TRP A 6 2.237 4.740 -6.619 1.00 0.00 N ATOM 82 CA TRP A 6 2.035 5.232 -5.261 1.00 0.00 C ATOM 83 C TRP A 6 0.606 4.978 -4.796 1.00 0.00 C ATOM 84 O TRP A 6 0.377 4.554 -3.663 1.00 0.00 O ATOM 85 CB TRP A 6 2.351 6.726 -5.185 1.00 0.00 C ATOM 86 CG TRP A 6 3.147 7.104 -3.972 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.490 7.346 -3.916 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.649 7.282 -2.642 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.857 7.663 -2.630 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.746 7.631 -1.830 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.384 7.182 -2.057 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.613 7.879 -0.466 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.254 7.427 -0.704 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.363 7.774 0.080 1.00 0.00 C ATOM 0 H TRP A 6 1.389 4.705 -7.185 1.00 0.00 H new ATOM 0 HA TRP A 6 2.713 4.690 -4.601 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.902 7.019 -6.078 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.417 7.288 -5.188 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.164 7.296 -4.758 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.803 7.886 -2.322 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.523 6.918 -2.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.467 8.145 0.140 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.281 7.350 -0.242 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.228 7.962 1.135 1.00 0.00 H new ATOM 105 N TYR A 7 -0.353 5.238 -5.678 1.00 0.00 N ATOM 106 CA TYR A 7 -1.761 5.040 -5.357 1.00 0.00 C ATOM 107 C TYR A 7 -2.641 5.312 -6.573 1.00 0.00 C ATOM 108 O TYR A 7 -2.151 5.420 -7.698 1.00 0.00 O ATOM 109 CB TYR A 7 -2.176 5.950 -4.200 1.00 0.00 C ATOM 110 CG TYR A 7 -3.025 5.258 -3.158 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.586 4.096 -2.535 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.267 5.766 -2.797 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.360 3.460 -1.584 1.00 0.00 C ATOM 114 CE2 TYR A 7 -5.047 5.137 -1.845 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.589 3.984 -1.242 1.00 0.00 C ATOM 116 OH TYR A 7 -5.362 3.354 -0.294 1.00 0.00 O ATOM 0 H TYR A 7 -0.181 5.586 -6.621 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.896 4.000 -5.059 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.280 6.346 -3.722 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.728 6.801 -4.599 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.623 3.683 -2.799 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.629 6.668 -3.268 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.004 2.557 -1.111 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.009 5.546 -1.575 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.197 3.852 -0.169 1.00 0.00 H new ATOM 126 N THR A 8 -3.945 5.422 -6.339 1.00 0.00 N ATOM 127 CA THR A 8 -4.895 5.681 -7.414 1.00 0.00 C ATOM 128 C THR A 8 -5.314 7.147 -7.436 1.00 0.00 C ATOM 129 O THR A 8 -6.407 7.484 -7.893 1.00 0.00 O ATOM 130 CB THR A 8 -6.153 4.802 -7.276 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.786 3.487 -6.845 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.902 4.718 -8.597 1.00 0.00 C ATOM 0 H THR A 8 -4.367 5.336 -5.415 1.00 0.00 H new ATOM 0 HA THR A 8 -4.390 5.436 -8.348 1.00 0.00 H new ATOM 0 HB THR A 8 -6.808 5.258 -6.534 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.591 2.935 -6.758 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.786 4.092 -8.475 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.205 5.718 -8.908 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.252 4.284 -9.357 1.00 0.00 H new ATOM 140 N LEU A 9 -4.438 8.015 -6.942 1.00 0.00 N ATOM 141 CA LEU A 9 -4.716 9.446 -6.906 1.00 0.00 C ATOM 142 C LEU A 9 -4.773 10.025 -8.316 1.00 0.00 C ATOM 143 O LEU A 9 -5.455 11.020 -8.562 1.00 0.00 O ATOM 144 CB LEU A 9 -3.649 10.173 -6.087 1.00 0.00 C ATOM 145 CG LEU A 9 -3.984 10.420 -4.616 1.00 0.00 C ATOM 146 CD1 LEU A 9 -2.829 9.990 -3.725 1.00 0.00 C ATOM 147 CD2 LEU A 9 -4.321 11.886 -4.384 1.00 0.00 C ATOM 0 H LEU A 9 -3.529 7.752 -6.561 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.688 9.590 -6.434 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.726 9.596 -6.137 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.449 11.135 -6.560 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.858 9.821 -4.358 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.086 10.174 -2.682 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.634 8.927 -3.869 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.937 10.561 -3.985 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.557 12.043 -3.331 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.467 12.504 -4.661 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.181 12.162 -4.994 1.00 0.00 H new ATOM 159 N ALA A 10 -4.054 9.395 -9.239 1.00 0.00 N ATOM 160 CA ALA A 10 -4.026 9.844 -10.625 1.00 0.00 C ATOM 161 C ALA A 10 -3.388 11.224 -10.742 1.00 0.00 C ATOM 162 O ALA A 10 -4.036 12.185 -11.155 1.00 0.00 O ATOM 163 CB ALA A 10 -5.434 9.861 -11.203 1.00 0.00 C ATOM 0 H ALA A 10 -3.483 8.571 -9.051 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.419 9.142 -11.196 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.398 10.198 -12.239 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.856 8.857 -11.163 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.058 10.540 -10.622 1.00 0.00 H new ATOM 169 N MET A 11 -2.114 11.315 -10.374 1.00 0.00 N ATOM 170 CA MET A 11 -1.389 12.578 -10.438 1.00 0.00 C ATOM 171 C MET A 11 -1.281 13.071 -11.878 1.00 0.00 C ATOM 172 O MET A 11 -1.902 14.066 -12.252 1.00 0.00 O ATOM 173 CB MET A 11 0.008 12.420 -9.835 1.00 0.00 C ATOM 174 CG MET A 11 0.005 11.787 -8.453 1.00 0.00 C ATOM 175 SD MET A 11 0.917 10.232 -8.399 1.00 0.00 S ATOM 176 CE MET A 11 0.132 9.428 -7.004 1.00 0.00 C ATOM 0 H MET A 11 -1.563 10.529 -10.029 1.00 0.00 H new ATOM 0 HA MET A 11 -1.945 13.317 -9.860 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.617 11.811 -10.503 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.482 13.400 -9.776 1.00 0.00 H new ATOM 0 HG2 MET A 11 0.441 12.484 -7.737 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.024 11.611 -8.140 1.00 0.00 H new ATOM 0 HE1 MET A 11 0.894 9.099 -6.297 1.00 0.00 H new ATOM 0 HE2 MET A 11 -0.541 10.129 -6.511 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.435 8.565 -7.353 1.00 0.00 H new ATOM 186 N CYS A 12 -0.490 12.368 -12.681 1.00 0.00 N ATOM 187 CA CYS A 12 -0.300 12.734 -14.080 1.00 0.00 C ATOM 188 C CYS A 12 -1.642 12.864 -14.795 1.00 0.00 C ATOM 189 O CYS A 12 -2.630 12.246 -14.401 1.00 0.00 O ATOM 190 CB CYS A 12 0.569 11.692 -14.788 1.00 0.00 C ATOM 191 SG CYS A 12 -0.275 10.108 -15.098 1.00 0.00 S ATOM 0 H CYS A 12 0.030 11.541 -12.387 1.00 0.00 H new ATOM 0 HA CYS A 12 0.204 13.700 -14.112 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.908 12.103 -15.739 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.458 11.506 -14.186 1.00 0.00 H new ATOM 196 N GLY A 13 -1.668 13.674 -15.849 1.00 0.00 N ATOM 197 CA GLY A 13 -2.892 13.871 -16.603 1.00 0.00 C ATOM 198 C GLY A 13 -3.665 15.092 -16.145 1.00 0.00 C ATOM 199 O GLY A 13 -4.492 15.625 -16.884 1.00 0.00 O ATOM 0 H GLY A 13 -0.863 14.197 -16.194 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.651 13.973 -17.661 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.522 12.987 -16.504 1.00 0.00 H new ATOM 203 N ALA A 14 -3.397 15.535 -14.921 1.00 0.00 N ATOM 204 CA ALA A 14 -4.073 16.701 -14.365 1.00 0.00 C ATOM 205 C ALA A 14 -3.111 17.875 -14.218 1.00 0.00 C ATOM 206 O ALA A 14 -3.322 18.763 -13.393 1.00 0.00 O ATOM 207 CB ALA A 14 -4.699 16.357 -13.022 1.00 0.00 C ATOM 0 H ALA A 14 -2.716 15.104 -14.295 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.862 16.997 -15.056 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.200 17.237 -12.618 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.425 15.554 -13.154 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.921 16.033 -12.330 1.00 0.00 H new ATOM 213 N GLY A 15 -2.053 17.872 -15.023 1.00 0.00 N ATOM 214 CA GLY A 15 -1.074 18.941 -14.965 1.00 0.00 C ATOM 215 C GLY A 15 0.217 18.510 -14.297 1.00 0.00 C ATOM 216 O GLY A 15 1.258 19.145 -14.474 1.00 0.00 O ATOM 0 H GLY A 15 -1.857 17.148 -15.714 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.858 19.287 -15.976 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.496 19.787 -14.422 1.00 0.00 H new ATOM 220 N TYR A 16 0.151 17.431 -13.527 1.00 0.00 N ATOM 221 CA TYR A 16 1.323 16.918 -12.827 1.00 0.00 C ATOM 222 C TYR A 16 2.437 16.572 -13.810 1.00 0.00 C ATOM 223 O TYR A 16 3.620 16.657 -13.480 1.00 0.00 O ATOM 224 CB TYR A 16 0.952 15.682 -12.005 1.00 0.00 C ATOM 225 CG TYR A 16 0.662 15.986 -10.552 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.622 16.311 -10.132 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.673 15.947 -9.599 1.00 0.00 C ATOM 228 CE1 TYR A 16 -0.890 16.590 -8.806 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.413 16.223 -8.271 1.00 0.00 C ATOM 230 CZ TYR A 16 0.130 16.545 -7.879 1.00 0.00 C ATOM 231 OH TYR A 16 -0.133 16.821 -6.557 1.00 0.00 O ATOM 0 H TYR A 16 -0.702 16.894 -13.371 1.00 0.00 H new ATOM 0 HA TYR A 16 1.684 17.698 -12.156 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.077 15.209 -12.450 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.767 14.961 -12.061 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.424 16.346 -10.854 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.679 15.697 -9.902 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.894 16.842 -8.497 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.210 16.187 -7.543 1.00 0.00 H new ATOM 0 HH TYR A 16 0.694 16.744 -6.036 1.00 0.00 H new ATOM 241 N ASP A 17 2.049 16.184 -15.020 1.00 0.00 N ATOM 242 CA ASP A 17 3.014 15.827 -16.054 1.00 0.00 C ATOM 243 C ASP A 17 2.791 16.656 -17.315 1.00 0.00 C ATOM 244 O ASP A 17 1.960 17.564 -17.334 1.00 0.00 O ATOM 245 CB ASP A 17 2.913 14.337 -16.383 1.00 0.00 C ATOM 246 CG ASP A 17 3.263 13.457 -15.200 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.676 13.659 -14.115 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.122 12.565 -15.357 1.00 0.00 O ATOM 0 H ASP A 17 1.074 16.109 -15.309 1.00 0.00 H new ATOM 0 HA ASP A 17 4.013 16.040 -15.673 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.900 14.109 -16.714 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.580 14.106 -17.214 1.00 0.00 H new ATOM 253 N SER A 18 3.540 16.338 -18.366 1.00 0.00 N ATOM 254 CA SER A 18 3.427 17.056 -19.630 1.00 0.00 C ATOM 255 C SER A 18 2.309 16.474 -20.489 1.00 0.00 C ATOM 256 O SER A 18 2.636 15.514 -21.187 1.00 0.00 O ATOM 257 CB SER A 18 4.753 17.001 -20.392 1.00 0.00 C ATOM 258 OG SER A 18 5.543 18.147 -20.125 1.00 0.00 O ATOM 0 H SER A 18 4.231 15.588 -18.367 1.00 0.00 H new ATOM 0 HA SER A 18 3.186 18.096 -19.408 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.302 16.103 -20.108 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.558 16.931 -21.462 1.00 0.00 H new ATOM 0 HG SER A 18 6.385 18.087 -20.622 1.00 0.00 H new ATOM 263 N GLY A 19 1.167 16.460 -19.768 1.00 0.00 N ATOM 264 CA GLY A 19 0.249 15.338 -19.834 1.00 0.00 C ATOM 265 C GLY A 19 0.907 14.081 -20.367 1.00 0.00 C ATOM 266 O GLY A 19 0.736 13.728 -21.535 1.00 0.00 O ATOM 0 H GLY A 19 0.874 17.212 -19.144 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.151 15.141 -18.839 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.595 15.600 -20.471 1.00 0.00 H new ATOM 270 N THR A 20 1.664 13.401 -19.511 1.00 0.00 N ATOM 271 CA THR A 20 2.352 12.178 -19.903 1.00 0.00 C ATOM 272 C THR A 20 2.594 11.273 -18.700 1.00 0.00 C ATOM 273 O THR A 20 2.981 11.739 -17.628 1.00 0.00 O ATOM 274 CB THR A 20 3.701 12.485 -20.580 1.00 0.00 C ATOM 275 OG1 THR A 20 4.428 11.270 -20.797 1.00 0.00 O ATOM 276 CG2 THR A 20 4.531 13.433 -19.728 1.00 0.00 C ATOM 0 H THR A 20 1.816 13.677 -18.541 1.00 0.00 H new ATOM 0 HA THR A 20 1.705 11.666 -20.615 1.00 0.00 H new ATOM 0 HB THR A 20 3.501 12.964 -21.538 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.284 11.474 -21.229 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.479 13.635 -20.227 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.988 14.368 -19.589 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.722 12.977 -18.757 1.00 0.00 H new ATOM 284 N CYS A 21 2.364 9.978 -18.884 1.00 0.00 N ATOM 285 CA CYS A 21 2.557 9.007 -17.814 1.00 0.00 C ATOM 286 C CYS A 21 3.424 7.843 -18.286 1.00 0.00 C ATOM 287 O CYS A 21 3.966 7.867 -19.392 1.00 0.00 O ATOM 288 CB CYS A 21 1.206 8.484 -17.322 1.00 0.00 C ATOM 289 SG CYS A 21 -0.038 9.785 -17.044 1.00 0.00 S ATOM 0 H CYS A 21 2.043 9.576 -19.765 1.00 0.00 H new ATOM 0 HA CYS A 21 3.067 9.507 -16.991 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.816 7.773 -18.051 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.357 7.936 -16.392 1.00 0.00 H new ATOM 294 N ASP A 22 3.550 6.826 -17.441 1.00 0.00 N ATOM 295 CA ASP A 22 4.350 5.652 -17.771 1.00 0.00 C ATOM 296 C ASP A 22 3.877 4.434 -16.984 1.00 0.00 C ATOM 297 O ASP A 22 3.211 3.552 -17.526 1.00 0.00 O ATOM 298 CB ASP A 22 5.828 5.918 -17.483 1.00 0.00 C ATOM 299 CG ASP A 22 6.646 6.071 -18.751 1.00 0.00 C ATOM 300 OD1 ASP A 22 6.390 5.322 -19.716 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.543 6.940 -18.777 1.00 0.00 O ATOM 0 H ASP A 22 3.108 6.791 -16.522 1.00 0.00 H new ATOM 0 HA ASP A 22 4.227 5.446 -18.834 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.921 6.823 -16.882 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.233 5.098 -16.889 1.00 0.00 H new ATOM 306 N TYR A 23 4.227 4.391 -15.703 1.00 0.00 N ATOM 307 CA TYR A 23 3.841 3.279 -14.842 1.00 0.00 C ATOM 308 C TYR A 23 2.326 3.220 -14.675 1.00 0.00 C ATOM 309 O TYR A 23 1.762 2.161 -14.400 1.00 0.00 O ATOM 310 CB TYR A 23 4.512 3.410 -13.473 1.00 0.00 C ATOM 311 CG TYR A 23 5.979 3.769 -13.550 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.879 2.955 -14.226 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.464 4.923 -12.947 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.220 3.278 -14.297 1.00 0.00 C ATOM 315 CE2 TYR A 23 7.803 5.255 -13.014 1.00 0.00 C ATOM 316 CZ TYR A 23 8.677 4.429 -13.690 1.00 0.00 C ATOM 317 OH TYR A 23 10.012 4.756 -13.760 1.00 0.00 O ATOM 0 H TYR A 23 4.777 5.113 -15.238 1.00 0.00 H new ATOM 0 HA TYR A 23 4.172 2.354 -15.315 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.990 4.171 -12.893 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.405 2.469 -12.933 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.524 2.054 -14.704 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.782 5.572 -12.417 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.907 2.633 -14.825 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.164 6.156 -12.540 1.00 0.00 H new ATOM 0 HH TYR A 23 10.168 5.597 -13.282 1.00 0.00 H new ATOM 327 N MET A 24 1.673 4.365 -14.844 1.00 0.00 N ATOM 328 CA MET A 24 0.223 4.444 -14.714 1.00 0.00 C ATOM 329 C MET A 24 -0.465 3.589 -15.774 1.00 0.00 C ATOM 330 O MET A 24 -1.425 2.875 -15.482 1.00 0.00 O ATOM 331 CB MET A 24 -0.243 5.896 -14.832 1.00 0.00 C ATOM 332 CG MET A 24 0.070 6.736 -13.604 1.00 0.00 C ATOM 333 SD MET A 24 1.713 7.476 -13.670 1.00 0.00 S ATOM 334 CE MET A 24 2.617 6.392 -12.567 1.00 0.00 C ATOM 0 H MET A 24 2.125 5.251 -15.071 1.00 0.00 H new ATOM 0 HA MET A 24 -0.050 4.062 -13.730 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.229 6.351 -15.703 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.319 5.911 -15.008 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.676 7.525 -13.508 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.008 6.113 -12.713 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.603 6.188 -12.984 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.727 6.872 -11.594 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.072 5.455 -12.450 1.00 0.00 H new ATOM 344 N TYR A 25 0.030 3.668 -17.004 1.00 0.00 N ATOM 345 CA TYR A 25 -0.539 2.903 -18.107 1.00 0.00 C ATOM 346 C TYR A 25 -0.316 1.408 -17.906 1.00 0.00 C ATOM 347 O TYR A 25 -0.884 0.582 -18.621 1.00 0.00 O ATOM 348 CB TYR A 25 0.077 3.349 -19.435 1.00 0.00 C ATOM 349 CG TYR A 25 -0.508 4.635 -19.972 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.485 5.801 -19.216 1.00 0.00 C ATOM 351 CD2 TYR A 25 -1.084 4.685 -21.236 1.00 0.00 C ATOM 352 CE1 TYR A 25 -1.019 6.978 -19.703 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.619 5.858 -21.731 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.584 7.002 -20.961 1.00 0.00 C ATOM 355 OH TYR A 25 -2.117 8.172 -21.450 1.00 0.00 O ATOM 0 H TYR A 25 0.824 4.254 -17.262 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.612 3.091 -18.131 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.152 3.476 -19.303 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.063 2.560 -20.174 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.042 5.786 -18.231 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.114 3.791 -21.841 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.994 7.875 -19.102 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.062 5.880 -22.716 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.474 8.018 -22.350 1.00 0.00 H new ATOM 365 N SER A 26 0.516 1.066 -16.927 1.00 0.00 N ATOM 366 CA SER A 26 0.818 -0.329 -16.633 1.00 0.00 C ATOM 367 C SER A 26 -0.222 -0.923 -15.688 1.00 0.00 C ATOM 368 O SER A 26 0.085 -1.799 -14.879 1.00 0.00 O ATOM 369 CB SER A 26 2.213 -0.452 -16.016 1.00 0.00 C ATOM 370 OG SER A 26 2.764 -1.736 -16.253 1.00 0.00 O ATOM 0 H SER A 26 0.993 1.737 -16.324 1.00 0.00 H new ATOM 0 HA SER A 26 0.792 -0.885 -17.570 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.868 0.311 -16.435 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.157 -0.269 -14.943 1.00 0.00 H new ATOM 0 HG SER A 26 3.656 -1.789 -15.850 1.00 0.00 H new ATOM 376 N HIS A 27 -1.455 -0.439 -15.797 1.00 0.00 N ATOM 377 CA HIS A 27 -2.543 -0.921 -14.953 1.00 0.00 C ATOM 378 C HIS A 27 -2.179 -0.800 -13.476 1.00 0.00 C ATOM 379 O HIS A 27 -2.269 -1.770 -12.722 1.00 0.00 O ATOM 380 CB HIS A 27 -2.873 -2.375 -15.291 1.00 0.00 C ATOM 381 CG HIS A 27 -4.228 -2.807 -14.820 1.00 0.00 C ATOM 382 ND1 HIS A 27 -4.587 -4.130 -14.672 1.00 0.00 N ATOM 383 CD2 HIS A 27 -5.313 -2.082 -14.460 1.00 0.00 C ATOM 384 CE1 HIS A 27 -5.835 -4.200 -14.244 1.00 0.00 C ATOM 385 NE2 HIS A 27 -6.298 -2.971 -14.107 1.00 0.00 N ATOM 0 H HIS A 27 -1.726 0.286 -16.461 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.420 -0.303 -15.145 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.812 -2.511 -16.371 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.119 -3.023 -14.845 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.390 -1.005 -14.452 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.383 -5.108 -14.041 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.235 -2.722 -13.790 1.00 0.00 H new ATOM 393 N CYS A 28 -1.767 0.396 -13.069 1.00 0.00 N ATOM 394 CA CYS A 28 -1.389 0.644 -11.683 1.00 0.00 C ATOM 395 C CYS A 28 -2.326 1.659 -11.036 1.00 0.00 C ATOM 396 O CYS A 28 -2.418 1.743 -9.811 1.00 0.00 O ATOM 397 CB CYS A 28 0.054 1.147 -11.609 1.00 0.00 C ATOM 398 SG CYS A 28 0.965 0.580 -10.137 1.00 0.00 S ATOM 0 H CYS A 28 -1.686 1.209 -13.680 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.468 -0.296 -11.137 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.588 0.820 -12.501 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.049 2.237 -11.622 1.00 0.00 H new ATOM 403 N PHE A 29 -3.021 2.428 -11.868 1.00 0.00 N ATOM 404 CA PHE A 29 -3.952 3.438 -11.378 1.00 0.00 C ATOM 405 C PHE A 29 -5.378 3.124 -11.820 1.00 0.00 C ATOM 406 O PHE A 29 -6.344 3.547 -11.186 1.00 0.00 O ATOM 407 CB PHE A 29 -3.544 4.825 -11.881 1.00 0.00 C ATOM 408 CG PHE A 29 -2.421 5.441 -11.097 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.223 4.765 -10.930 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.563 6.696 -10.527 1.00 0.00 C ATOM 411 CE1 PHE A 29 -0.188 5.329 -10.208 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.531 7.265 -9.804 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.342 6.581 -9.645 1.00 0.00 C ATOM 0 H PHE A 29 -2.957 2.371 -12.884 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.918 3.429 -10.289 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.248 4.750 -12.927 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.410 5.486 -11.841 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.097 3.786 -11.369 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.490 7.236 -10.649 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.740 4.791 -10.084 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.655 8.244 -9.364 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.466 7.024 -9.082 1.00 0.00 H new ATOM 423 N GLY A 30 -5.502 2.378 -12.913 1.00 0.00 N ATOM 424 CA GLY A 30 -6.813 2.020 -13.423 1.00 0.00 C ATOM 425 C GLY A 30 -7.280 2.949 -14.525 1.00 0.00 C ATOM 426 O GLY A 30 -8.481 3.099 -14.753 1.00 0.00 O ATOM 0 H GLY A 30 -4.718 2.015 -13.455 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.786 0.998 -13.801 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.535 2.039 -12.606 1.00 0.00 H new