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 -169:sc= 0 (180deg=-0.0912) 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 138:sc= -1.1 (180deg=-3.82!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -51:sc= 0.298 USER MOD Single : A 27 HIS : no HD1:sc= -0.239 X(o=-0.24,f=-0.052) USER MOD ----------------------------------------------------------------- ATOM 71 N CYS A 5 4.847 3.183 -8.650 1.00 0.00 N ATOM 72 CA CYS A 5 3.539 3.754 -8.358 1.00 0.00 C ATOM 73 C CYS A 5 3.491 4.306 -6.936 1.00 0.00 C ATOM 74 O CYS A 5 4.518 4.412 -6.266 1.00 0.00 O ATOM 75 CB CYS A 5 2.445 2.700 -8.544 1.00 0.00 C ATOM 76 SG CYS A 5 2.630 1.696 -10.053 1.00 0.00 S ATOM 0 HA CYS A 5 3.366 4.575 -9.054 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.442 2.038 -7.678 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.476 3.198 -8.568 1.00 0.00 H new ATOM 81 N TRP A 6 2.292 4.655 -6.483 1.00 0.00 N ATOM 82 CA TRP A 6 2.111 5.197 -5.141 1.00 0.00 C ATOM 83 C TRP A 6 0.679 4.991 -4.660 1.00 0.00 C ATOM 84 O TRP A 6 0.449 4.556 -3.531 1.00 0.00 O ATOM 85 CB TRP A 6 2.461 6.685 -5.117 1.00 0.00 C ATOM 86 CG TRP A 6 3.315 7.076 -3.950 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.662 7.302 -3.959 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.881 7.285 -2.601 1.00 0.00 C ATOM 89 NE1 TRP A 6 5.091 7.639 -2.698 1.00 0.00 N ATOM 90 CE2 TRP A 6 4.018 7.636 -1.847 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.643 7.211 -1.958 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.950 7.910 -0.484 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.578 7.483 -0.605 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.725 7.831 0.120 1.00 0.00 C ATOM 0 H TRP A 6 1.432 4.572 -7.025 1.00 0.00 H new ATOM 0 HA TRP A 6 2.782 4.663 -4.467 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.980 6.944 -6.040 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.540 7.267 -5.095 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.297 7.227 -4.830 1.00 0.00 H new ATOM 0 HE1 TRP A 6 6.053 7.856 -2.438 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.753 6.946 -2.509 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.834 8.176 0.077 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.626 7.426 -0.097 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.641 8.041 1.176 1.00 0.00 H new ATOM 105 N TYR A 7 -0.281 5.304 -5.523 1.00 0.00 N ATOM 106 CA TYR A 7 -1.692 5.155 -5.185 1.00 0.00 C ATOM 107 C TYR A 7 -2.571 5.352 -6.416 1.00 0.00 C ATOM 108 O TYR A 7 -2.082 5.384 -7.546 1.00 0.00 O ATOM 109 CB TYR A 7 -2.085 6.156 -4.097 1.00 0.00 C ATOM 110 CG TYR A 7 -2.977 5.568 -3.027 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.569 4.469 -2.282 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.227 6.114 -2.760 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.381 3.928 -1.304 1.00 0.00 C ATOM 114 CE2 TYR A 7 -5.045 5.580 -1.783 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.618 4.487 -1.058 1.00 0.00 C ATOM 116 OH TYR A 7 -5.429 3.952 -0.083 1.00 0.00 O ATOM 0 H TYR A 7 -0.108 5.663 -6.462 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.845 4.143 -4.811 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.181 6.546 -3.630 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.595 7.001 -4.560 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.600 4.030 -2.471 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.564 6.970 -3.326 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.049 3.072 -0.735 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.014 6.016 -1.588 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.264 4.463 -0.036 1.00 0.00 H new ATOM 126 N THR A 8 -3.874 5.486 -6.189 1.00 0.00 N ATOM 127 CA THR A 8 -4.823 5.680 -7.278 1.00 0.00 C ATOM 128 C THR A 8 -5.270 7.135 -7.366 1.00 0.00 C ATOM 129 O THR A 8 -6.375 7.429 -7.823 1.00 0.00 O ATOM 130 CB THR A 8 -6.064 4.783 -7.107 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.674 3.492 -6.628 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.811 4.636 -8.425 1.00 0.00 C ATOM 0 H THR A 8 -4.296 5.464 -5.261 1.00 0.00 H new ATOM 0 HA THR A 8 -4.308 5.405 -8.199 1.00 0.00 H new ATOM 0 HB THR A 8 -6.727 5.254 -6.381 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.469 2.929 -6.521 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.683 3.999 -8.280 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.133 5.618 -8.772 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.153 4.186 -9.168 1.00 0.00 H new ATOM 140 N LEU A 9 -4.405 8.042 -6.925 1.00 0.00 N ATOM 141 CA LEU A 9 -4.710 9.468 -6.955 1.00 0.00 C ATOM 142 C LEU A 9 -4.719 9.993 -8.387 1.00 0.00 C ATOM 143 O LEU A 9 -5.423 10.951 -8.703 1.00 0.00 O ATOM 144 CB LEU A 9 -3.690 10.245 -6.121 1.00 0.00 C ATOM 145 CG LEU A 9 -4.083 10.523 -4.670 1.00 0.00 C ATOM 146 CD1 LEU A 9 -2.922 10.221 -3.735 1.00 0.00 C ATOM 147 CD2 LEU A 9 -4.538 11.966 -4.508 1.00 0.00 C ATOM 0 H LEU A 9 -3.487 7.815 -6.543 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.703 9.611 -6.529 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.751 9.691 -6.123 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.498 11.198 -6.614 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.914 9.869 -4.407 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.220 10.425 -2.707 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.641 9.172 -3.830 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.071 10.849 -3.997 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.814 12.146 -3.469 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.727 12.637 -4.790 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.400 12.150 -5.149 1.00 0.00 H new ATOM 159 N ALA A 10 -3.933 9.357 -9.250 1.00 0.00 N ATOM 160 CA ALA A 10 -3.853 9.758 -10.649 1.00 0.00 C ATOM 161 C ALA A 10 -3.276 11.163 -10.786 1.00 0.00 C ATOM 162 O ALA A 10 -3.951 12.077 -11.258 1.00 0.00 O ATOM 163 CB ALA A 10 -5.228 9.684 -11.298 1.00 0.00 C ATOM 0 H ALA A 10 -3.343 8.562 -9.005 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.183 9.068 -11.162 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.154 9.986 -12.343 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.602 8.662 -11.241 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.913 10.351 -10.775 1.00 0.00 H new ATOM 169 N MET A 11 -2.025 11.326 -10.371 1.00 0.00 N ATOM 170 CA MET A 11 -1.357 12.621 -10.448 1.00 0.00 C ATOM 171 C MET A 11 -1.300 13.118 -11.889 1.00 0.00 C ATOM 172 O MET A 11 -1.973 14.084 -12.250 1.00 0.00 O ATOM 173 CB MET A 11 0.057 12.524 -9.873 1.00 0.00 C ATOM 174 CG MET A 11 0.089 12.333 -8.366 1.00 0.00 C ATOM 175 SD MET A 11 1.718 11.849 -7.761 1.00 0.00 S ATOM 176 CE MET A 11 1.748 10.117 -8.218 1.00 0.00 C ATOM 0 H MET A 11 -1.453 10.579 -9.978 1.00 0.00 H new ATOM 0 HA MET A 11 -1.933 13.335 -9.859 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.577 11.692 -10.347 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.607 13.430 -10.128 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.214 13.260 -7.880 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.639 11.573 -8.085 1.00 0.00 H new ATOM 0 HE1 MET A 11 2.600 9.630 -7.743 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.826 9.638 -7.888 1.00 0.00 H new ATOM 0 HE3 MET A 11 1.836 10.028 -9.301 1.00 0.00 H new ATOM 186 N CYS A 12 -0.494 12.451 -12.709 1.00 0.00 N ATOM 187 CA CYS A 12 -0.348 12.826 -14.110 1.00 0.00 C ATOM 188 C CYS A 12 -1.711 12.927 -14.790 1.00 0.00 C ATOM 189 O CYS A 12 -2.694 12.355 -14.322 1.00 0.00 O ATOM 190 CB CYS A 12 0.526 11.807 -14.844 1.00 0.00 C ATOM 191 SG CYS A 12 -0.288 10.203 -15.136 1.00 0.00 S ATOM 0 H CYS A 12 0.068 11.648 -12.427 1.00 0.00 H new ATOM 0 HA CYS A 12 0.133 13.803 -14.151 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.830 12.228 -15.802 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.435 11.641 -14.266 1.00 0.00 H new ATOM 196 N GLY A 13 -1.760 13.659 -15.899 1.00 0.00 N ATOM 197 CA GLY A 13 -3.005 13.822 -16.626 1.00 0.00 C ATOM 198 C GLY A 13 -3.762 15.066 -16.207 1.00 0.00 C ATOM 199 O GLY A 13 -4.576 15.591 -16.967 1.00 0.00 O ATOM 0 H GLY A 13 -0.959 14.142 -16.307 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.795 13.871 -17.694 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.634 12.946 -16.465 1.00 0.00 H new ATOM 203 N ALA A 14 -3.496 15.538 -14.994 1.00 0.00 N ATOM 204 CA ALA A 14 -4.159 16.728 -14.475 1.00 0.00 C ATOM 205 C ALA A 14 -3.185 17.897 -14.369 1.00 0.00 C ATOM 206 O ALA A 14 -3.379 18.809 -13.567 1.00 0.00 O ATOM 207 CB ALA A 14 -4.785 16.436 -13.119 1.00 0.00 C ATOM 0 H ALA A 14 -2.826 15.115 -14.352 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.947 17.008 -15.174 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.276 17.334 -12.744 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.519 15.637 -13.222 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.009 16.128 -12.419 1.00 0.00 H new ATOM 213 N GLY A 15 -2.134 17.862 -15.184 1.00 0.00 N ATOM 214 CA GLY A 15 -1.145 18.923 -15.164 1.00 0.00 C ATOM 215 C GLY A 15 0.140 18.506 -14.476 1.00 0.00 C ATOM 216 O GLY A 15 1.191 19.109 -14.691 1.00 0.00 O ATOM 0 H GLY A 15 -1.951 17.118 -15.857 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.923 19.228 -16.187 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.560 19.793 -14.655 1.00 0.00 H new ATOM 220 N TYR A 16 0.055 17.472 -13.646 1.00 0.00 N ATOM 221 CA TYR A 16 1.220 16.977 -12.921 1.00 0.00 C ATOM 222 C TYR A 16 2.356 16.639 -13.881 1.00 0.00 C ATOM 223 O TYR A 16 3.531 16.702 -13.517 1.00 0.00 O ATOM 224 CB TYR A 16 0.847 15.743 -12.098 1.00 0.00 C ATOM 225 CG TYR A 16 0.556 16.048 -10.646 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.701 16.485 -10.246 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.537 15.898 -9.674 1.00 0.00 C ATOM 228 CE1 TYR A 16 -0.971 16.766 -8.921 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.276 16.175 -8.346 1.00 0.00 C ATOM 230 CZ TYR A 16 0.020 16.609 -7.975 1.00 0.00 C ATOM 231 OH TYR A 16 -0.246 16.886 -6.654 1.00 0.00 O ATOM 0 H TYR A 16 -0.807 16.961 -13.459 1.00 0.00 H new ATOM 0 HA TYR A 16 1.560 17.765 -12.249 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.028 15.271 -12.544 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.661 15.021 -12.153 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.480 16.607 -10.984 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.521 15.559 -9.962 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.953 17.107 -8.627 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.050 16.053 -7.603 1.00 0.00 H new ATOM 0 HH TYR A 16 0.558 16.723 -6.117 1.00 0.00 H new ATOM 241 N ASP A 17 1.997 16.281 -15.109 1.00 0.00 N ATOM 242 CA ASP A 17 2.986 15.933 -16.123 1.00 0.00 C ATOM 243 C ASP A 17 2.742 16.716 -17.410 1.00 0.00 C ATOM 244 O ASP A 17 1.868 17.582 -17.465 1.00 0.00 O ATOM 245 CB ASP A 17 2.948 14.432 -16.410 1.00 0.00 C ATOM 246 CG ASP A 17 3.308 13.601 -15.194 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.652 13.769 -14.146 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.248 12.783 -15.292 1.00 0.00 O ATOM 0 H ASP A 17 1.029 16.224 -15.426 1.00 0.00 H new ATOM 0 HA ASP A 17 3.972 16.196 -15.739 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.951 14.156 -16.753 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.639 14.202 -17.221 1.00 0.00 H new ATOM 253 N SER A 18 3.520 16.406 -18.442 1.00 0.00 N ATOM 254 CA SER A 18 3.391 17.083 -19.727 1.00 0.00 C ATOM 255 C SER A 18 2.287 16.450 -20.567 1.00 0.00 C ATOM 256 O SER A 18 2.635 15.478 -21.236 1.00 0.00 O ATOM 257 CB SER A 18 4.718 17.035 -20.488 1.00 0.00 C ATOM 258 OG SER A 18 4.749 18.005 -21.520 1.00 0.00 O ATOM 0 H SER A 18 4.246 15.690 -18.413 1.00 0.00 H new ATOM 0 HA SER A 18 3.127 18.123 -19.536 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.543 17.208 -19.797 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.861 16.042 -20.914 1.00 0.00 H new ATOM 0 HG SER A 18 5.607 17.955 -21.990 1.00 0.00 H new ATOM 263 N GLY A 19 1.139 16.461 -19.873 1.00 0.00 N ATOM 264 CA GLY A 19 0.232 15.328 -19.909 1.00 0.00 C ATOM 265 C GLY A 19 0.903 14.063 -20.406 1.00 0.00 C ATOM 266 O GLY A 19 0.721 13.665 -21.557 1.00 0.00 O ATOM 0 H GLY A 19 0.828 17.238 -19.289 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.168 15.155 -18.910 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.614 15.564 -20.554 1.00 0.00 H new ATOM 270 N THR A 20 1.683 13.429 -19.537 1.00 0.00 N ATOM 271 CA THR A 20 2.386 12.203 -19.894 1.00 0.00 C ATOM 272 C THR A 20 2.605 11.318 -18.672 1.00 0.00 C ATOM 273 O THR A 20 2.950 11.805 -17.595 1.00 0.00 O ATOM 274 CB THR A 20 3.749 12.507 -20.545 1.00 0.00 C ATOM 275 OG1 THR A 20 4.278 11.321 -21.150 1.00 0.00 O ATOM 276 CG2 THR A 20 4.734 13.039 -19.515 1.00 0.00 C ATOM 0 H THR A 20 1.844 13.744 -18.580 1.00 0.00 H new ATOM 0 HA THR A 20 1.758 11.676 -20.612 1.00 0.00 H new ATOM 0 HB THR A 20 3.600 13.269 -21.310 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.144 11.523 -21.563 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.689 13.246 -19.998 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.342 13.957 -19.077 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.878 12.295 -18.731 1.00 0.00 H new ATOM 284 N CYS A 21 2.403 10.017 -18.846 1.00 0.00 N ATOM 285 CA CYS A 21 2.578 9.063 -17.758 1.00 0.00 C ATOM 286 C CYS A 21 3.476 7.906 -18.187 1.00 0.00 C ATOM 287 O CYS A 21 4.061 7.930 -19.270 1.00 0.00 O ATOM 288 CB CYS A 21 1.221 8.526 -17.298 1.00 0.00 C ATOM 289 SG CYS A 21 -0.049 9.813 -17.071 1.00 0.00 S ATOM 0 H CYS A 21 2.118 9.599 -19.731 1.00 0.00 H new ATOM 0 HA CYS A 21 3.056 9.582 -16.927 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.862 7.801 -18.029 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.354 7.991 -16.357 1.00 0.00 H new ATOM 294 N ASP A 22 3.579 6.896 -17.331 1.00 0.00 N ATOM 295 CA ASP A 22 4.404 5.729 -17.622 1.00 0.00 C ATOM 296 C ASP A 22 3.918 4.512 -16.840 1.00 0.00 C ATOM 297 O ASP A 22 3.276 3.621 -17.396 1.00 0.00 O ATOM 298 CB ASP A 22 5.868 6.016 -17.284 1.00 0.00 C ATOM 299 CG ASP A 22 6.725 6.186 -18.523 1.00 0.00 C ATOM 300 OD1 ASP A 22 6.669 5.307 -19.408 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.452 7.198 -18.608 1.00 0.00 O ATOM 0 H ASP A 22 3.102 6.861 -16.430 1.00 0.00 H new ATOM 0 HA ASP A 22 4.321 5.512 -18.687 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.928 6.920 -16.678 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.265 5.200 -16.680 1.00 0.00 H new ATOM 306 N TYR A 23 4.230 4.481 -15.550 1.00 0.00 N ATOM 307 CA TYR A 23 3.829 3.371 -14.693 1.00 0.00 C ATOM 308 C TYR A 23 2.310 3.302 -14.567 1.00 0.00 C ATOM 309 O TYR A 23 1.746 2.240 -14.306 1.00 0.00 O ATOM 310 CB TYR A 23 4.460 3.516 -13.307 1.00 0.00 C ATOM 311 CG TYR A 23 5.930 3.866 -13.345 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.840 3.059 -14.018 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.410 5.004 -12.708 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.184 3.375 -14.054 1.00 0.00 C ATOM 315 CE2 TYR A 23 7.753 5.328 -12.741 1.00 0.00 C ATOM 316 CZ TYR A 23 8.636 4.510 -13.415 1.00 0.00 C ATOM 317 OH TYR A 23 9.974 4.829 -13.450 1.00 0.00 O ATOM 0 H TYR A 23 4.759 5.211 -15.074 1.00 0.00 H new ATOM 0 HA TYR A 23 4.181 2.446 -15.151 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.926 4.287 -12.753 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.331 2.583 -12.759 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.490 2.170 -14.521 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.722 5.646 -12.178 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.878 2.736 -14.580 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.109 6.217 -12.242 1.00 0.00 H new ATOM 0 HH TYR A 23 10.125 5.659 -12.952 1.00 0.00 H new ATOM 327 N MET A 24 1.654 4.443 -14.757 1.00 0.00 N ATOM 328 CA MET A 24 0.201 4.512 -14.667 1.00 0.00 C ATOM 329 C MET A 24 -0.452 3.650 -15.743 1.00 0.00 C ATOM 330 O MET A 24 -1.415 2.930 -15.476 1.00 0.00 O ATOM 331 CB MET A 24 -0.272 5.961 -14.801 1.00 0.00 C ATOM 332 CG MET A 24 0.010 6.809 -13.571 1.00 0.00 C ATOM 333 SD MET A 24 1.641 7.577 -13.616 1.00 0.00 S ATOM 334 CE MET A 24 2.553 6.498 -12.514 1.00 0.00 C ATOM 0 H MET A 24 2.106 5.331 -14.974 1.00 0.00 H new ATOM 0 HA MET A 24 -0.096 4.130 -13.690 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.214 6.415 -15.664 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.344 5.968 -14.999 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.751 7.585 -13.487 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.070 6.187 -12.679 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.540 6.300 -12.933 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.661 6.978 -11.542 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.014 5.558 -12.396 1.00 0.00 H new ATOM 344 N TYR A 25 0.076 3.730 -16.959 1.00 0.00 N ATOM 345 CA TYR A 25 -0.457 2.959 -18.076 1.00 0.00 C ATOM 346 C TYR A 25 -0.226 1.465 -17.867 1.00 0.00 C ATOM 347 O TYR A 25 -0.765 0.634 -18.597 1.00 0.00 O ATOM 348 CB TYR A 25 0.188 3.408 -19.387 1.00 0.00 C ATOM 349 CG TYR A 25 -0.399 4.685 -19.945 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.437 5.846 -19.183 1.00 0.00 C ATOM 351 CD2 TYR A 25 -0.916 4.730 -21.234 1.00 0.00 C ATOM 352 CE1 TYR A 25 -0.974 7.015 -19.688 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.453 5.895 -21.748 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.480 7.034 -20.971 1.00 0.00 C ATOM 355 OH TYR A 25 -2.015 8.196 -21.478 1.00 0.00 O ATOM 0 H TYR A 25 0.873 4.321 -17.197 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.531 3.138 -18.128 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.257 3.549 -19.227 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.079 2.615 -20.126 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.040 5.835 -18.179 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.898 3.839 -21.845 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.997 7.908 -19.082 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.849 5.913 -22.753 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.326 8.040 -22.394 1.00 0.00 H new ATOM 365 N SER A 26 0.581 1.133 -16.864 1.00 0.00 N ATOM 366 CA SER A 26 0.888 -0.260 -16.559 1.00 0.00 C ATOM 367 C SER A 26 -0.171 -0.861 -15.640 1.00 0.00 C ATOM 368 O SER A 26 0.112 -1.770 -14.858 1.00 0.00 O ATOM 369 CB SER A 26 2.267 -0.369 -15.907 1.00 0.00 C ATOM 370 OG SER A 26 2.721 -1.712 -15.897 1.00 0.00 O ATOM 0 H SER A 26 1.034 1.809 -16.249 1.00 0.00 H new ATOM 0 HA SER A 26 0.891 -0.819 -17.495 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.979 0.255 -16.448 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.221 0.011 -14.886 1.00 0.00 H new ATOM 0 HG SER A 26 2.024 -2.290 -15.521 1.00 0.00 H new ATOM 376 N HIS A 27 -1.393 -0.347 -15.739 1.00 0.00 N ATOM 377 CA HIS A 27 -2.496 -0.833 -14.918 1.00 0.00 C ATOM 378 C HIS A 27 -2.145 -0.751 -13.435 1.00 0.00 C ATOM 379 O HIS A 27 -2.248 -1.739 -12.707 1.00 0.00 O ATOM 380 CB HIS A 27 -2.844 -2.274 -15.293 1.00 0.00 C ATOM 381 CG HIS A 27 -3.784 -2.380 -16.454 1.00 0.00 C ATOM 382 ND1 HIS A 27 -3.976 -3.547 -17.162 1.00 0.00 N ATOM 383 CD2 HIS A 27 -4.589 -1.456 -17.028 1.00 0.00 C ATOM 384 CE1 HIS A 27 -4.858 -3.336 -18.123 1.00 0.00 C ATOM 385 NE2 HIS A 27 -5.246 -2.075 -18.063 1.00 0.00 N ATOM 0 H HIS A 27 -1.644 0.406 -16.380 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.363 -0.199 -15.105 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.926 -2.811 -15.529 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.289 -2.768 -14.429 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.695 -0.424 -16.728 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.203 -4.070 -18.836 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.923 -1.633 -18.684 1.00 0.00 H new ATOM 393 N CYS A 28 -1.730 0.432 -12.994 1.00 0.00 N ATOM 394 CA CYS A 28 -1.363 0.643 -11.599 1.00 0.00 C ATOM 395 C CYS A 28 -2.287 1.664 -10.942 1.00 0.00 C ATOM 396 O CYS A 28 -2.363 1.750 -9.716 1.00 0.00 O ATOM 397 CB CYS A 28 0.089 1.112 -11.498 1.00 0.00 C ATOM 398 SG CYS A 28 0.983 0.459 -10.051 1.00 0.00 S ATOM 0 H CYS A 28 -1.639 1.260 -13.583 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.468 -0.306 -11.073 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.619 0.816 -12.403 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.106 2.201 -11.461 1.00 0.00 H new ATOM 403 N PHE A 29 -2.987 2.436 -11.766 1.00 0.00 N ATOM 404 CA PHE A 29 -3.906 3.452 -11.266 1.00 0.00 C ATOM 405 C PHE A 29 -5.336 3.157 -11.707 1.00 0.00 C ATOM 406 O PHE A 29 -6.296 3.599 -11.076 1.00 0.00 O ATOM 407 CB PHE A 29 -3.484 4.838 -11.759 1.00 0.00 C ATOM 408 CG PHE A 29 -2.334 5.423 -10.991 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.135 4.737 -10.881 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.451 6.661 -10.378 1.00 0.00 C ATOM 411 CE1 PHE A 29 -0.076 5.273 -10.174 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.395 7.202 -9.670 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.205 6.508 -9.569 1.00 0.00 C ATOM 0 H PHE A 29 -2.936 2.378 -12.783 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.870 3.434 -10.177 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.211 4.773 -12.812 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.337 5.514 -11.692 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.027 3.772 -11.354 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.378 7.209 -10.455 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.852 4.727 -10.094 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.500 8.167 -9.196 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.623 6.930 -9.018 1.00 0.00 H new ATOM 423 N GLY A 30 -5.471 2.406 -12.796 1.00 0.00 N ATOM 424 CA GLY A 30 -6.787 2.064 -13.303 1.00 0.00 C ATOM 425 C GLY A 30 -7.352 3.135 -14.215 1.00 0.00 C ATOM 426 O GLY A 30 -8.569 3.282 -14.332 1.00 0.00 O ATOM 0 H GLY A 30 -4.692 2.028 -13.336 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.730 1.121 -13.847 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.467 1.908 -12.465 1.00 0.00 H new