USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 196 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 Set 1.1: A 26 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 27 GLN : amide:sc= -0.653 K(o=-0.65,f=-5.1!) USER MOD Set 2.1: A 15 CYS SG : rot 50:sc= -1.15 USER MOD Set 2.2: A 18 CYS SG : rot -56:sc= -0.499 USER MOD Set 2.3: A 20 LYS NZ :NH3+ 153:sc= 0.051 (180deg=0) USER MOD Set 2.4: A 31 HIS : no HD1:sc= -2.63! K(o=-6.3!,f=-9) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -2.08 K(o=-6.3,f=-6.9) USER MOD Set 3.1: A 16 HIS :FLIP no HD1:sc= -0.259 F(o=-1,f=-0.22) USER MOD Set 3.2: A 32 GLN : amide:sc= 0.0355 X(o=-0.22,f=-0.29) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.281 F(o=-1.8,f=-0.28) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 142:sc= -0.296 (180deg=-1.65!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -72:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 102 N ASN A 11 11.109 -1.312 -1.890 1.00 0.00 N ATOM 103 CA ASN A 11 10.052 -0.919 -0.966 1.00 0.00 C ATOM 104 C ASN A 11 10.071 -1.792 0.285 1.00 0.00 C ATOM 105 O ASN A 11 9.338 -2.775 0.397 1.00 0.00 O ATOM 106 CB ASN A 11 8.686 -1.016 -1.649 1.00 0.00 C ATOM 107 CG ASN A 11 8.584 -0.117 -2.866 1.00 0.00 C ATOM 108 OD1 ASN A 11 7.987 1.055 -2.687 1.00 0.00 O flip ATOM 109 ND2 ASN A 11 9.036 -0.473 -3.955 1.00 0.00 N flip ATOM 0 HA ASN A 11 10.229 0.115 -0.669 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.504 -2.049 -1.947 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.906 -0.748 -0.936 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.487 -1.383 -4.047 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.959 0.142 -4.765 1.00 0.00 H new ATOM 116 N PRO A 12 10.928 -1.427 1.249 1.00 0.00 N ATOM 117 CA PRO A 12 11.063 -2.163 2.510 1.00 0.00 C ATOM 118 C PRO A 12 9.838 -2.008 3.405 1.00 0.00 C ATOM 119 O PRO A 12 9.748 -2.630 4.464 1.00 0.00 O ATOM 120 CB PRO A 12 12.289 -1.522 3.165 1.00 0.00 C ATOM 121 CG PRO A 12 12.353 -0.150 2.589 1.00 0.00 C ATOM 122 CD PRO A 12 11.833 -0.266 1.183 1.00 0.00 C ATOM 0 HA PRO A 12 11.162 -3.236 2.347 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.188 -1.491 4.250 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.195 -2.086 2.945 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.750 0.546 3.172 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.375 0.229 2.597 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.307 0.637 0.873 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.640 -0.426 0.468 1.00 0.00 H new ATOM 130 N TYR A 13 8.897 -1.176 2.973 1.00 0.00 N ATOM 131 CA TYR A 13 7.678 -0.938 3.736 1.00 0.00 C ATOM 132 C TYR A 13 6.441 -1.250 2.899 1.00 0.00 C ATOM 133 O TYR A 13 6.071 -0.483 2.011 1.00 0.00 O ATOM 134 CB TYR A 13 7.628 0.512 4.219 1.00 0.00 C ATOM 135 CG TYR A 13 8.884 0.955 4.935 1.00 0.00 C ATOM 136 CD1 TYR A 13 9.080 0.666 6.280 1.00 0.00 C ATOM 137 CD2 TYR A 13 9.875 1.664 4.267 1.00 0.00 C ATOM 138 CE1 TYR A 13 10.226 1.069 6.938 1.00 0.00 C ATOM 139 CE2 TYR A 13 11.024 2.070 4.916 1.00 0.00 C ATOM 140 CZ TYR A 13 11.195 1.771 6.252 1.00 0.00 C ATOM 141 OH TYR A 13 12.338 2.175 6.903 1.00 0.00 O ATOM 0 H TYR A 13 8.955 -0.655 2.098 1.00 0.00 H new ATOM 0 HA TYR A 13 7.686 -1.602 4.601 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.458 1.166 3.363 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.776 0.634 4.888 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.323 0.117 6.820 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.744 1.902 3.222 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.362 0.836 7.984 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.785 2.619 4.381 1.00 0.00 H new ATOM 0 HH TYR A 13 12.918 2.656 6.277 1.00 0.00 H new ATOM 151 N GLU A 14 5.807 -2.381 3.191 1.00 0.00 N ATOM 152 CA GLU A 14 4.611 -2.795 2.465 1.00 0.00 C ATOM 153 C GLU A 14 3.402 -2.850 3.394 1.00 0.00 C ATOM 154 O GLU A 14 3.519 -3.224 4.562 1.00 0.00 O ATOM 155 CB GLU A 14 4.831 -4.162 1.814 1.00 0.00 C ATOM 156 CG GLU A 14 5.372 -4.082 0.397 1.00 0.00 C ATOM 157 CD GLU A 14 6.240 -5.272 0.035 1.00 0.00 C ATOM 158 OE1 GLU A 14 5.801 -6.418 0.265 1.00 0.00 O ATOM 159 OE2 GLU A 14 7.357 -5.057 -0.479 1.00 0.00 O ATOM 0 H GLU A 14 6.101 -3.027 3.924 1.00 0.00 H new ATOM 0 HA GLU A 14 4.416 -2.057 1.687 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.524 -4.739 2.426 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.886 -4.706 1.803 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.539 -4.019 -0.303 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.953 -3.166 0.285 1.00 0.00 H new ATOM 166 N CYS A 15 2.242 -2.474 2.868 1.00 0.00 N ATOM 167 CA CYS A 15 1.010 -2.478 3.648 1.00 0.00 C ATOM 168 C CYS A 15 0.534 -3.905 3.904 1.00 0.00 C ATOM 169 O CYS A 15 0.329 -4.680 2.969 1.00 0.00 O ATOM 170 CB CYS A 15 -0.080 -1.687 2.924 1.00 0.00 C ATOM 171 SG CYS A 15 -1.589 -1.425 3.911 1.00 0.00 S ATOM 0 H CYS A 15 2.129 -2.162 1.903 1.00 0.00 H new ATOM 0 HA CYS A 15 1.215 -2.004 4.608 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.323 -0.717 2.632 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.346 -2.211 2.006 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.267 -0.960 5.081 1.00 0.00 H new ATOM 176 N HIS A 16 0.359 -4.245 5.177 1.00 0.00 N ATOM 177 CA HIS A 16 -0.095 -5.579 5.557 1.00 0.00 C ATOM 178 C HIS A 16 -1.618 -5.665 5.524 1.00 0.00 C ATOM 179 O HIS A 16 -2.216 -6.493 6.209 1.00 0.00 O ATOM 180 CB HIS A 16 0.417 -5.937 6.952 1.00 0.00 C ATOM 181 CG HIS A 16 0.003 -4.961 8.011 1.00 0.00 C ATOM 182 ND1 HIS A 16 -1.222 -4.513 8.371 1.00 0.00 N flip ATOM 183 CD2 HIS A 16 0.902 -4.325 8.841 1.00 0.00 C flip ATOM 184 CE1 HIS A 16 -1.043 -3.624 9.402 1.00 0.00 C flip ATOM 185 NE2 HIS A 16 0.247 -3.529 9.667 1.00 0.00 N flip ATOM 0 H HIS A 16 0.524 -3.616 5.963 1.00 0.00 H new ATOM 0 HA HIS A 16 0.307 -6.291 4.837 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.052 -6.928 7.221 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.505 -5.994 6.927 1.00 0.00 H new ATOM 0 HD2 HIS A 16 1.974 -4.457 8.819 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.830 -3.089 9.913 1.00 0.00 H new ATOM 0 HE2 HIS A 16 0.666 -2.941 10.387 1.00 0.00 H new ATOM 193 N GLU A 17 -2.237 -4.803 4.723 1.00 0.00 N ATOM 194 CA GLU A 17 -3.690 -4.781 4.603 1.00 0.00 C ATOM 195 C GLU A 17 -4.122 -5.085 3.171 1.00 0.00 C ATOM 196 O GLU A 17 -4.974 -5.942 2.936 1.00 0.00 O ATOM 197 CB GLU A 17 -4.240 -3.420 5.036 1.00 0.00 C ATOM 198 CG GLU A 17 -3.872 -3.040 6.460 1.00 0.00 C ATOM 199 CD GLU A 17 -4.763 -1.950 7.022 1.00 0.00 C ATOM 200 OE1 GLU A 17 -5.918 -2.256 7.385 1.00 0.00 O ATOM 201 OE2 GLU A 17 -4.305 -0.791 7.099 1.00 0.00 O ATOM 0 H GLU A 17 -1.755 -4.112 4.148 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.095 -5.553 5.258 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.867 -2.654 4.356 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.326 -3.429 4.940 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.939 -3.923 7.096 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.835 -2.706 6.486 1.00 0.00 H new ATOM 208 N CYS A 18 -3.529 -4.375 2.218 1.00 0.00 N ATOM 209 CA CYS A 18 -3.851 -4.566 0.809 1.00 0.00 C ATOM 210 C CYS A 18 -2.672 -5.179 0.059 1.00 0.00 C ATOM 211 O CYS A 18 -2.837 -6.126 -0.710 1.00 0.00 O ATOM 212 CB CYS A 18 -4.239 -3.232 0.167 1.00 0.00 C ATOM 213 SG CYS A 18 -2.916 -1.980 0.197 1.00 0.00 S ATOM 0 H CYS A 18 -2.822 -3.661 2.396 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.696 -5.252 0.746 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.532 -3.411 -0.868 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.113 -2.834 0.682 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.531 -1.785 1.423 1.00 0.00 H new ATOM 218 N GLY A 19 -1.482 -4.633 0.289 1.00 0.00 N ATOM 219 CA GLY A 19 -0.293 -5.139 -0.371 1.00 0.00 C ATOM 220 C GLY A 19 0.482 -4.049 -1.085 1.00 0.00 C ATOM 221 O GLY A 19 1.179 -4.312 -2.065 1.00 0.00 O ATOM 0 H GLY A 19 -1.320 -3.849 0.921 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.353 -5.616 0.366 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.579 -5.907 -1.089 1.00 0.00 H new ATOM 225 N LYS A 20 0.360 -2.820 -0.594 1.00 0.00 N ATOM 226 CA LYS A 20 1.054 -1.685 -1.191 1.00 0.00 C ATOM 227 C LYS A 20 2.520 -1.661 -0.771 1.00 0.00 C ATOM 228 O LYS A 20 2.936 -2.419 0.104 1.00 0.00 O ATOM 229 CB LYS A 20 0.374 -0.375 -0.786 1.00 0.00 C ATOM 230 CG LYS A 20 0.502 0.724 -1.827 1.00 0.00 C ATOM 231 CD LYS A 20 -0.401 1.903 -1.507 1.00 0.00 C ATOM 232 CE LYS A 20 -0.798 2.659 -2.765 1.00 0.00 C ATOM 233 NZ LYS A 20 -2.104 3.355 -2.606 1.00 0.00 N ATOM 0 H LYS A 20 -0.213 -2.585 0.216 1.00 0.00 H new ATOM 0 HA LYS A 20 1.007 -1.791 -2.275 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.683 -0.566 -0.600 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.805 -0.027 0.153 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.538 1.061 -1.877 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.249 0.327 -2.810 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.296 1.549 -0.997 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.110 2.579 -0.821 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.026 3.388 -3.009 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.857 1.964 -3.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.135 4.183 -3.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.877 2.704 -2.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.214 3.665 -1.619 1.00 0.00 H new ATOM 247 N ALA A 21 3.296 -0.785 -1.399 1.00 0.00 N ATOM 248 CA ALA A 21 4.715 -0.660 -1.087 1.00 0.00 C ATOM 249 C ALA A 21 5.138 0.804 -1.029 1.00 0.00 C ATOM 250 O ALA A 21 4.663 1.629 -1.811 1.00 0.00 O ATOM 251 CB ALA A 21 5.549 -1.412 -2.113 1.00 0.00 C ATOM 0 H ALA A 21 2.967 -0.151 -2.127 1.00 0.00 H new ATOM 0 HA ALA A 21 4.885 -1.099 -0.104 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.606 -1.310 -1.868 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.274 -2.467 -2.103 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.365 -0.999 -3.105 1.00 0.00 H new ATOM 257 N PHE A 22 6.032 1.121 -0.099 1.00 0.00 N ATOM 258 CA PHE A 22 6.518 2.487 0.061 1.00 0.00 C ATOM 259 C PHE A 22 8.023 2.503 0.313 1.00 0.00 C ATOM 260 O PHE A 22 8.585 1.543 0.841 1.00 0.00 O ATOM 261 CB PHE A 22 5.788 3.178 1.215 1.00 0.00 C ATOM 262 CG PHE A 22 4.300 2.978 1.188 1.00 0.00 C ATOM 263 CD1 PHE A 22 3.748 1.741 1.481 1.00 0.00 C ATOM 264 CD2 PHE A 22 3.452 4.027 0.872 1.00 0.00 C ATOM 265 CE1 PHE A 22 2.379 1.554 1.456 1.00 0.00 C ATOM 266 CE2 PHE A 22 2.082 3.847 0.846 1.00 0.00 C ATOM 267 CZ PHE A 22 1.545 2.609 1.140 1.00 0.00 C ATOM 0 H PHE A 22 6.435 0.451 0.556 1.00 0.00 H new ATOM 0 HA PHE A 22 6.317 3.029 -0.863 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.180 2.802 2.160 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.004 4.246 1.183 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.395 0.914 1.732 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.867 4.998 0.643 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.962 0.584 1.683 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.432 4.673 0.596 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.475 2.466 1.123 1.00 0.00 H new ATOM 277 N SER A 23 8.669 3.600 -0.068 1.00 0.00 N ATOM 278 CA SER A 23 10.109 3.741 0.112 1.00 0.00 C ATOM 279 C SER A 23 10.460 3.884 1.590 1.00 0.00 C ATOM 280 O SER A 23 11.324 3.176 2.106 1.00 0.00 O ATOM 281 CB SER A 23 10.626 4.952 -0.666 1.00 0.00 C ATOM 282 OG SER A 23 10.740 4.660 -2.048 1.00 0.00 O ATOM 0 H SER A 23 8.218 4.404 -0.503 1.00 0.00 H new ATOM 0 HA SER A 23 10.588 2.840 -0.272 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.950 5.795 -0.524 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.597 5.253 -0.273 1.00 0.00 H new ATOM 0 HG SER A 23 11.071 5.451 -2.523 1.00 0.00 H new ATOM 288 N ARG A 24 9.782 4.807 2.266 1.00 0.00 N ATOM 289 CA ARG A 24 10.022 5.045 3.684 1.00 0.00 C ATOM 290 C ARG A 24 8.922 4.417 4.535 1.00 0.00 C ATOM 291 O ARG A 24 7.963 3.851 4.010 1.00 0.00 O ATOM 292 CB ARG A 24 10.104 6.547 3.964 1.00 0.00 C ATOM 293 CG ARG A 24 10.771 7.338 2.851 1.00 0.00 C ATOM 294 CD ARG A 24 11.339 8.652 3.365 1.00 0.00 C ATOM 295 NE ARG A 24 12.268 9.256 2.414 1.00 0.00 N ATOM 296 CZ ARG A 24 13.557 8.944 2.346 1.00 0.00 C ATOM 297 NH1 ARG A 24 14.067 8.038 3.169 1.00 0.00 N ATOM 298 NH2 ARG A 24 14.339 9.537 1.453 1.00 0.00 N ATOM 0 H ARG A 24 9.063 5.402 1.854 1.00 0.00 H new ATOM 0 HA ARG A 24 10.972 4.580 3.949 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.097 6.934 4.121 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.654 6.706 4.891 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.570 6.743 2.409 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.047 7.537 2.061 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.523 9.346 3.565 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.851 8.480 4.312 1.00 0.00 H new ATOM 0 HE ARG A 24 11.907 9.956 1.766 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.469 7.579 3.856 1.00 0.00 H new ATOM 0 HH12 ARG A 24 15.057 7.800 3.115 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.950 10.234 0.817 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.329 9.296 1.402 1.00 0.00 H new ATOM 312 N LYS A 25 9.068 4.520 5.851 1.00 0.00 N ATOM 313 CA LYS A 25 8.088 3.964 6.776 1.00 0.00 C ATOM 314 C LYS A 25 6.830 4.826 6.819 1.00 0.00 C ATOM 315 O LYS A 25 5.715 4.320 6.685 1.00 0.00 O ATOM 316 CB LYS A 25 8.688 3.849 8.179 1.00 0.00 C ATOM 317 CG LYS A 25 7.704 3.347 9.222 1.00 0.00 C ATOM 318 CD LYS A 25 7.541 1.838 9.154 1.00 0.00 C ATOM 319 CE LYS A 25 6.409 1.442 8.219 1.00 0.00 C ATOM 320 NZ LYS A 25 5.783 0.151 8.620 1.00 0.00 N ATOM 0 H LYS A 25 9.857 4.984 6.302 1.00 0.00 H new ATOM 0 HA LYS A 25 7.815 2.970 6.422 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.544 3.175 8.145 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.063 4.825 8.486 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.049 3.632 10.216 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.736 3.826 9.071 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.472 1.385 8.812 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.344 1.447 10.152 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.652 2.226 8.213 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.791 1.360 7.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.756 0.201 8.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.182 -0.621 8.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.974 -0.030 9.626 1.00 0.00 H new ATOM 334 N TYR A 26 7.016 6.128 7.004 1.00 0.00 N ATOM 335 CA TYR A 26 5.896 7.059 7.065 1.00 0.00 C ATOM 336 C TYR A 26 5.047 6.973 5.800 1.00 0.00 C ATOM 337 O TYR A 26 3.819 7.017 5.861 1.00 0.00 O ATOM 338 CB TYR A 26 6.405 8.489 7.255 1.00 0.00 C ATOM 339 CG TYR A 26 6.538 9.261 5.962 1.00 0.00 C ATOM 340 CD1 TYR A 26 7.601 9.028 5.097 1.00 0.00 C ATOM 341 CD2 TYR A 26 5.603 10.225 5.604 1.00 0.00 C ATOM 342 CE1 TYR A 26 7.728 9.731 3.915 1.00 0.00 C ATOM 343 CE2 TYR A 26 5.721 10.932 4.424 1.00 0.00 C ATOM 344 CZ TYR A 26 6.785 10.681 3.582 1.00 0.00 C ATOM 345 OH TYR A 26 6.907 11.385 2.406 1.00 0.00 O ATOM 0 H TYR A 26 7.932 6.563 7.114 1.00 0.00 H new ATOM 0 HA TYR A 26 5.274 6.785 7.917 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.725 9.023 7.919 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.375 8.458 7.751 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.341 8.284 5.354 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.769 10.425 6.261 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.561 9.538 3.255 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.985 11.677 4.161 1.00 0.00 H new ATOM 0 HH TYR A 26 6.160 12.014 2.322 1.00 0.00 H new ATOM 355 N GLN A 27 5.712 6.850 4.656 1.00 0.00 N ATOM 356 CA GLN A 27 5.019 6.758 3.376 1.00 0.00 C ATOM 357 C GLN A 27 3.952 5.669 3.412 1.00 0.00 C ATOM 358 O GLN A 27 2.954 5.738 2.693 1.00 0.00 O ATOM 359 CB GLN A 27 6.016 6.475 2.251 1.00 0.00 C ATOM 360 CG GLN A 27 6.987 7.617 1.998 1.00 0.00 C ATOM 361 CD GLN A 27 7.756 7.452 0.702 1.00 0.00 C ATOM 362 OE1 GLN A 27 7.772 6.373 0.109 1.00 0.00 O ATOM 363 NE2 GLN A 27 8.400 8.524 0.255 1.00 0.00 N ATOM 0 H GLN A 27 6.729 6.812 4.589 1.00 0.00 H new ATOM 0 HA GLN A 27 4.530 7.714 3.186 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.581 5.576 2.495 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.466 6.266 1.333 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.437 8.558 1.973 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.691 7.681 2.828 1.00 0.00 H new ATOM 0 HE21 GLN A 27 8.360 9.398 0.779 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.935 8.473 -0.612 1.00 0.00 H new ATOM 372 N LEU A 28 4.169 4.663 4.252 1.00 0.00 N ATOM 373 CA LEU A 28 3.226 3.557 4.382 1.00 0.00 C ATOM 374 C LEU A 28 2.137 3.887 5.398 1.00 0.00 C ATOM 375 O LEU A 28 0.956 3.636 5.160 1.00 0.00 O ATOM 376 CB LEU A 28 3.960 2.282 4.799 1.00 0.00 C ATOM 377 CG LEU A 28 3.104 1.200 5.459 1.00 0.00 C ATOM 378 CD1 LEU A 28 1.857 0.927 4.632 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.910 -0.076 5.649 1.00 0.00 C ATOM 0 H LEU A 28 4.990 4.590 4.853 1.00 0.00 H new ATOM 0 HA LEU A 28 2.755 3.397 3.412 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.434 1.854 3.916 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.759 2.556 5.488 1.00 0.00 H new ATOM 0 HG LEU A 28 2.793 1.559 6.440 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.260 0.154 5.117 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.269 1.841 4.548 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.147 0.590 3.637 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.285 -0.835 6.120 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.252 -0.438 4.679 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.772 0.129 6.284 1.00 0.00 H new ATOM 391 N ILE A 29 2.543 4.451 6.531 1.00 0.00 N ATOM 392 CA ILE A 29 1.602 4.818 7.581 1.00 0.00 C ATOM 393 C ILE A 29 0.481 5.695 7.033 1.00 0.00 C ATOM 394 O ILE A 29 -0.696 5.453 7.299 1.00 0.00 O ATOM 395 CB ILE A 29 2.305 5.562 8.732 1.00 0.00 C ATOM 396 CG1 ILE A 29 3.059 4.572 9.623 1.00 0.00 C ATOM 397 CG2 ILE A 29 1.292 6.352 9.548 1.00 0.00 C ATOM 398 CD1 ILE A 29 4.343 4.063 9.007 1.00 0.00 C ATOM 0 H ILE A 29 3.517 4.663 6.745 1.00 0.00 H new ATOM 0 HA ILE A 29 1.179 3.889 7.964 1.00 0.00 H new ATOM 0 HB ILE A 29 3.025 6.261 8.307 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.287 5.053 10.574 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.409 3.725 9.842 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.803 6.872 10.358 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.795 7.079 8.906 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.551 5.671 9.966 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.824 3.366 9.693 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.120 3.553 8.070 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.011 4.902 8.814 1.00 0.00 H new ATOM 410 N SER A 30 0.855 6.714 6.266 1.00 0.00 N ATOM 411 CA SER A 30 -0.118 7.629 5.682 1.00 0.00 C ATOM 412 C SER A 30 -1.176 6.864 4.891 1.00 0.00 C ATOM 413 O SER A 30 -2.344 7.252 4.860 1.00 0.00 O ATOM 414 CB SER A 30 0.583 8.640 4.772 1.00 0.00 C ATOM 415 OG SER A 30 -0.231 9.779 4.554 1.00 0.00 O ATOM 0 H SER A 30 1.825 6.927 6.035 1.00 0.00 H new ATOM 0 HA SER A 30 -0.611 8.163 6.494 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.528 8.945 5.222 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.821 8.171 3.817 1.00 0.00 H new ATOM 0 HG SER A 30 0.240 10.411 3.971 1.00 0.00 H new ATOM 421 N HIS A 31 -0.757 5.776 4.254 1.00 0.00 N ATOM 422 CA HIS A 31 -1.668 4.955 3.463 1.00 0.00 C ATOM 423 C HIS A 31 -2.610 4.165 4.366 1.00 0.00 C ATOM 424 O HIS A 31 -3.822 4.152 4.153 1.00 0.00 O ATOM 425 CB HIS A 31 -0.879 3.999 2.568 1.00 0.00 C ATOM 426 CG HIS A 31 -1.733 2.969 1.893 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.465 3.228 0.754 1.00 0.00 N ATOM 428 CD2 HIS A 31 -1.967 1.673 2.202 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.114 2.136 0.392 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.828 1.177 1.255 1.00 0.00 N ATOM 0 H HIS A 31 0.207 5.442 4.270 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.265 5.618 2.837 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.352 4.577 1.809 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.121 3.495 3.168 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.553 1.129 3.039 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.767 2.043 -0.463 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.188 0.223 1.223 1.00 0.00 H new ATOM 438 N GLN A 32 -2.044 3.508 5.373 1.00 0.00 N ATOM 439 CA GLN A 32 -2.835 2.714 6.307 1.00 0.00 C ATOM 440 C GLN A 32 -4.044 3.501 6.802 1.00 0.00 C ATOM 441 O GLN A 32 -5.115 2.937 7.025 1.00 0.00 O ATOM 442 CB GLN A 32 -1.974 2.279 7.494 1.00 0.00 C ATOM 443 CG GLN A 32 -0.734 1.497 7.092 1.00 0.00 C ATOM 444 CD GLN A 32 -0.174 0.665 8.229 1.00 0.00 C ATOM 445 OE1 GLN A 32 0.187 1.193 9.281 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.100 -0.645 8.023 1.00 0.00 N ATOM 0 H GLN A 32 -1.042 3.509 5.563 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.192 1.828 5.781 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.670 3.163 8.055 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.577 1.668 8.165 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.977 0.843 6.254 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.031 2.191 6.743 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.411 -1.040 7.135 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.267 -1.256 8.752 1.00 0.00 H new ATOM 455 N ARG A 33 -3.865 4.807 6.972 1.00 0.00 N ATOM 456 CA ARG A 33 -4.941 5.671 7.443 1.00 0.00 C ATOM 457 C ARG A 33 -6.247 5.355 6.720 1.00 0.00 C ATOM 458 O ARG A 33 -7.317 5.331 7.329 1.00 0.00 O ATOM 459 CB ARG A 33 -4.572 7.141 7.233 1.00 0.00 C ATOM 460 CG ARG A 33 -3.201 7.508 7.776 1.00 0.00 C ATOM 461 CD ARG A 33 -3.068 7.147 9.247 1.00 0.00 C ATOM 462 NE ARG A 33 -2.158 8.046 9.951 1.00 0.00 N ATOM 463 CZ ARG A 33 -2.525 9.222 10.448 1.00 0.00 C ATOM 464 NH1 ARG A 33 -3.776 9.639 10.318 1.00 0.00 N ATOM 465 NH2 ARG A 33 -1.638 9.983 11.076 1.00 0.00 N ATOM 0 H ARG A 33 -2.985 5.290 6.791 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.081 5.487 8.508 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.603 7.366 6.167 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.323 7.768 7.713 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.431 6.991 7.203 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -3.031 8.577 7.646 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.050 7.182 9.719 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.707 6.122 9.338 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.187 7.755 10.068 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.460 9.057 9.835 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.055 10.542 10.701 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.674 9.665 11.177 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.920 10.886 11.458 1.00 0.00 H new ATOM 479 N THR A 34 -6.152 5.113 5.416 1.00 0.00 N ATOM 480 CA THR A 34 -7.326 4.800 4.610 1.00 0.00 C ATOM 481 C THR A 34 -8.057 3.578 5.154 1.00 0.00 C ATOM 482 O THR A 34 -9.287 3.531 5.162 1.00 0.00 O ATOM 483 CB THR A 34 -6.945 4.544 3.140 1.00 0.00 C ATOM 484 OG1 THR A 34 -6.206 3.322 3.031 1.00 0.00 O ATOM 485 CG2 THR A 34 -6.117 5.694 2.587 1.00 0.00 C ATOM 0 H THR A 34 -5.275 5.128 4.896 1.00 0.00 H new ATOM 0 HA THR A 34 -7.985 5.667 4.662 1.00 0.00 H new ATOM 0 HB THR A 34 -7.863 4.466 2.558 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.311 3.446 3.410 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.860 5.490 1.547 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.693 6.618 2.644 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.204 5.799 3.173 1.00 0.00 H new ATOM 493 N HIS A 35 -7.292 2.591 5.609 1.00 0.00 N ATOM 494 CA HIS A 35 -7.869 1.368 6.157 1.00 0.00 C ATOM 495 C HIS A 35 -8.530 1.636 7.506 1.00 0.00 C ATOM 496 O HIS A 35 -9.610 1.120 7.792 1.00 0.00 O ATOM 497 CB HIS A 35 -6.791 0.294 6.308 1.00 0.00 C ATOM 498 CG HIS A 35 -6.348 -0.298 5.006 1.00 0.00 C ATOM 499 ND1 HIS A 35 -7.141 -1.139 4.254 1.00 0.00 N ATOM 500 CD2 HIS A 35 -5.188 -0.166 4.322 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.487 -1.500 3.164 1.00 0.00 C ATOM 502 NE2 HIS A 35 -5.299 -0.922 3.181 1.00 0.00 N ATOM 0 H HIS A 35 -6.272 2.614 5.609 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.631 1.012 5.464 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.927 0.726 6.813 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.170 -0.502 6.949 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.334 0.424 4.618 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.860 -2.156 2.391 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.581 -1.021 2.463 1.00 0.00 H new