USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 213 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 15 CYS SG : rot 180:sc= -3.76 USER MOD Set 1.2: A 18 CYS SG : rot -58:sc= -1.35 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -5.45! C(o=-13!,f=-16!) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -2.61 F(o=-15!,f=-13) USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0318) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.139 K(o=-0.14,f=-0.7!) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.603 USER MOD Single : A 30 THR OG1 : rot 87:sc= 0.636 USER MOD Single : A 32 GLN : amide:sc= -3.44 K(o=-3.4,f=-5.1!) USER MOD Single : A 36 THR OG1 : rot -18:sc= 0.524 USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 11 -7.693 3.749 -9.812 1.00 0.00 N ATOM 118 CA LYS A 11 -6.334 3.482 -9.357 1.00 0.00 C ATOM 119 C LYS A 11 -5.822 4.617 -8.477 1.00 0.00 C ATOM 120 O LYS A 11 -4.741 5.165 -8.696 1.00 0.00 O ATOM 121 CB LYS A 11 -5.401 3.290 -10.555 1.00 0.00 C ATOM 122 CG LYS A 11 -5.910 2.278 -11.566 1.00 0.00 C ATOM 123 CD LYS A 11 -4.766 1.566 -12.267 1.00 0.00 C ATOM 124 CE LYS A 11 -5.270 0.666 -13.385 1.00 0.00 C ATOM 125 NZ LYS A 11 -5.715 1.450 -14.570 1.00 0.00 N ATOM 0 HA LYS A 11 -6.349 2.566 -8.766 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.261 4.249 -11.053 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.423 2.971 -10.195 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.542 1.546 -11.063 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.533 2.782 -12.305 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.074 2.302 -12.676 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.208 0.971 -11.543 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.479 -0.023 -13.681 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.099 0.060 -13.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.939 0.801 -15.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.562 2.001 -14.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.955 2.096 -14.864 1.00 0.00 H new ATOM 139 N PRO A 12 -6.613 4.980 -7.456 1.00 0.00 N ATOM 140 CA PRO A 12 -6.259 6.052 -6.522 1.00 0.00 C ATOM 141 C PRO A 12 -5.097 5.668 -5.612 1.00 0.00 C ATOM 142 O PRO A 12 -4.303 6.519 -5.210 1.00 0.00 O ATOM 143 CB PRO A 12 -7.538 6.246 -5.703 1.00 0.00 C ATOM 144 CG PRO A 12 -8.239 4.934 -5.780 1.00 0.00 C ATOM 145 CD PRO A 12 -7.915 4.370 -7.136 1.00 0.00 C ATOM 0 HA PRO A 12 -5.928 6.952 -7.041 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.311 6.514 -4.671 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.152 7.048 -6.112 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.902 4.265 -4.988 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.315 5.058 -5.656 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.855 3.282 -7.115 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.674 4.633 -7.873 1.00 0.00 H new ATOM 153 N TYR A 13 -5.002 4.382 -5.292 1.00 0.00 N ATOM 154 CA TYR A 13 -3.938 3.886 -4.428 1.00 0.00 C ATOM 155 C TYR A 13 -2.607 3.845 -5.172 1.00 0.00 C ATOM 156 O TYR A 13 -2.430 3.070 -6.112 1.00 0.00 O ATOM 157 CB TYR A 13 -4.285 2.491 -3.905 1.00 0.00 C ATOM 158 CG TYR A 13 -5.298 2.501 -2.782 1.00 0.00 C ATOM 159 CD1 TYR A 13 -6.352 3.406 -2.779 1.00 0.00 C ATOM 160 CD2 TYR A 13 -5.200 1.605 -1.725 1.00 0.00 C ATOM 161 CE1 TYR A 13 -7.279 3.419 -1.754 1.00 0.00 C ATOM 162 CE2 TYR A 13 -6.124 1.610 -0.697 1.00 0.00 C ATOM 163 CZ TYR A 13 -7.161 2.518 -0.716 1.00 0.00 C ATOM 164 OH TYR A 13 -8.082 2.527 0.306 1.00 0.00 O ATOM 0 H TYR A 13 -5.649 3.664 -5.618 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.842 4.570 -3.584 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.672 1.890 -4.727 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.373 2.005 -3.557 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.449 4.111 -3.591 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.388 0.893 -1.706 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.091 4.131 -1.766 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.034 0.906 0.117 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.856 1.829 0.956 1.00 0.00 H new ATOM 174 N LYS A 14 -1.671 4.686 -4.744 1.00 0.00 N ATOM 175 CA LYS A 14 -0.354 4.748 -5.366 1.00 0.00 C ATOM 176 C LYS A 14 0.720 4.219 -4.421 1.00 0.00 C ATOM 177 O LYS A 14 0.802 4.634 -3.264 1.00 0.00 O ATOM 178 CB LYS A 14 -0.026 6.186 -5.774 1.00 0.00 C ATOM 179 CG LYS A 14 1.437 6.401 -6.120 1.00 0.00 C ATOM 180 CD LYS A 14 1.633 7.655 -6.955 1.00 0.00 C ATOM 181 CE LYS A 14 3.086 8.107 -6.949 1.00 0.00 C ATOM 182 NZ LYS A 14 3.276 9.374 -7.709 1.00 0.00 N ATOM 0 H LYS A 14 -1.801 5.335 -3.968 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.371 4.120 -6.256 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.638 6.460 -6.634 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.301 6.857 -4.960 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.021 6.478 -5.203 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.814 5.536 -6.666 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.314 7.465 -7.980 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.001 8.454 -6.568 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.418 8.247 -5.920 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.711 7.326 -7.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.279 9.648 -7.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.983 9.234 -8.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.699 10.126 -7.280 1.00 0.00 H new ATOM 196 N CYS A 15 1.541 3.301 -4.919 1.00 0.00 N ATOM 197 CA CYS A 15 2.610 2.716 -4.120 1.00 0.00 C ATOM 198 C CYS A 15 3.698 3.746 -3.829 1.00 0.00 C ATOM 199 O CYS A 15 4.448 4.142 -4.722 1.00 0.00 O ATOM 200 CB CYS A 15 3.215 1.510 -4.843 1.00 0.00 C ATOM 201 SG CYS A 15 4.450 0.598 -3.862 1.00 0.00 S ATOM 0 H CYS A 15 1.486 2.946 -5.874 1.00 0.00 H new ATOM 0 HA CYS A 15 2.183 2.387 -3.173 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.413 0.827 -5.123 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.681 1.850 -5.768 1.00 0.00 H new ATOM 0 HG CYS A 15 4.902 -0.403 -4.557 1.00 0.00 H new ATOM 206 N TYR A 16 3.778 4.175 -2.574 1.00 0.00 N ATOM 207 CA TYR A 16 4.772 5.161 -2.165 1.00 0.00 C ATOM 208 C TYR A 16 6.177 4.569 -2.214 1.00 0.00 C ATOM 209 O TYR A 16 7.169 5.289 -2.103 1.00 0.00 O ATOM 210 CB TYR A 16 4.468 5.667 -0.755 1.00 0.00 C ATOM 211 CG TYR A 16 3.021 6.056 -0.549 1.00 0.00 C ATOM 212 CD1 TYR A 16 2.321 6.748 -1.530 1.00 0.00 C ATOM 213 CD2 TYR A 16 2.354 5.731 0.625 1.00 0.00 C ATOM 214 CE1 TYR A 16 0.999 7.106 -1.347 1.00 0.00 C ATOM 215 CE2 TYR A 16 1.032 6.083 0.817 1.00 0.00 C ATOM 216 CZ TYR A 16 0.359 6.770 -0.172 1.00 0.00 C ATOM 217 OH TYR A 16 -0.958 7.124 0.015 1.00 0.00 O ATOM 0 H TYR A 16 3.167 3.856 -1.823 1.00 0.00 H new ATOM 0 HA TYR A 16 4.726 5.998 -2.862 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.733 4.893 -0.035 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.101 6.529 -0.543 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.819 7.011 -2.452 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.878 5.194 1.402 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.470 7.645 -2.119 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.528 5.822 1.736 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.259 6.812 0.894 1.00 0.00 H new ATOM 227 N GLU A 17 6.253 3.252 -2.380 1.00 0.00 N ATOM 228 CA GLU A 17 7.536 2.563 -2.443 1.00 0.00 C ATOM 229 C GLU A 17 8.222 2.813 -3.783 1.00 0.00 C ATOM 230 O GLU A 17 9.400 3.169 -3.833 1.00 0.00 O ATOM 231 CB GLU A 17 7.344 1.061 -2.228 1.00 0.00 C ATOM 232 CG GLU A 17 6.413 0.725 -1.075 1.00 0.00 C ATOM 233 CD GLU A 17 6.662 -0.660 -0.508 1.00 0.00 C ATOM 234 OE1 GLU A 17 7.488 -0.782 0.420 1.00 0.00 O ATOM 235 OE2 GLU A 17 6.030 -1.621 -0.994 1.00 0.00 O ATOM 0 H GLU A 17 5.441 2.641 -2.473 1.00 0.00 H new ATOM 0 HA GLU A 17 8.171 2.958 -1.650 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.950 0.619 -3.143 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.315 0.602 -2.045 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.538 1.465 -0.284 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.380 0.794 -1.415 1.00 0.00 H new ATOM 242 N CYS A 18 7.478 2.622 -4.867 1.00 0.00 N ATOM 243 CA CYS A 18 8.013 2.825 -6.208 1.00 0.00 C ATOM 244 C CYS A 18 7.233 3.909 -6.946 1.00 0.00 C ATOM 245 O CYS A 18 7.808 4.709 -7.684 1.00 0.00 O ATOM 246 CB CYS A 18 7.966 1.518 -7.001 1.00 0.00 C ATOM 247 SG CYS A 18 6.281 0.943 -7.388 1.00 0.00 S ATOM 0 H CYS A 18 6.502 2.327 -4.843 1.00 0.00 H new ATOM 0 HA CYS A 18 9.050 3.148 -6.114 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.516 1.651 -7.933 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.482 0.743 -6.434 1.00 0.00 H new ATOM 0 HG CYS A 18 5.614 0.780 -6.284 1.00 0.00 H new ATOM 252 N GLY A 19 5.919 3.929 -6.742 1.00 0.00 N ATOM 253 CA GLY A 19 5.082 4.919 -7.394 1.00 0.00 C ATOM 254 C GLY A 19 4.006 4.290 -8.257 1.00 0.00 C ATOM 255 O GLY A 19 3.382 4.965 -9.076 1.00 0.00 O ATOM 0 H GLY A 19 5.420 3.277 -6.137 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.615 5.550 -6.638 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.705 5.568 -8.010 1.00 0.00 H new ATOM 259 N LYS A 20 3.787 2.992 -8.074 1.00 0.00 N ATOM 260 CA LYS A 20 2.779 2.270 -8.841 1.00 0.00 C ATOM 261 C LYS A 20 1.376 2.751 -8.485 1.00 0.00 C ATOM 262 O LYS A 20 1.210 3.672 -7.686 1.00 0.00 O ATOM 263 CB LYS A 20 2.894 0.765 -8.585 1.00 0.00 C ATOM 264 CG LYS A 20 3.978 0.089 -9.406 1.00 0.00 C ATOM 265 CD LYS A 20 3.429 -0.454 -10.714 1.00 0.00 C ATOM 266 CE LYS A 20 2.706 -1.777 -10.509 1.00 0.00 C ATOM 267 NZ LYS A 20 2.636 -2.572 -11.766 1.00 0.00 N ATOM 0 H LYS A 20 4.295 2.418 -7.401 1.00 0.00 H new ATOM 0 HA LYS A 20 2.954 2.467 -9.899 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.095 0.599 -7.527 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.936 0.293 -8.805 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.776 0.802 -9.613 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.418 -0.724 -8.829 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.744 0.272 -11.152 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.245 -0.590 -11.424 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.219 -2.356 -9.741 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.697 -1.586 -10.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.136 -3.466 -11.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.124 -2.030 -12.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.599 -2.776 -12.102 1.00 0.00 H new ATOM 281 N ALA A 21 0.370 2.122 -9.083 1.00 0.00 N ATOM 282 CA ALA A 21 -1.018 2.484 -8.826 1.00 0.00 C ATOM 283 C ALA A 21 -1.904 1.244 -8.747 1.00 0.00 C ATOM 284 O ALA A 21 -1.559 0.188 -9.277 1.00 0.00 O ATOM 285 CB ALA A 21 -1.526 3.429 -9.905 1.00 0.00 C ATOM 0 H ALA A 21 0.490 1.359 -9.749 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.062 2.992 -7.863 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.564 3.691 -9.700 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.918 4.334 -9.912 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.460 2.940 -10.877 1.00 0.00 H new ATOM 291 N PHE A 22 -3.046 1.380 -8.082 1.00 0.00 N ATOM 292 CA PHE A 22 -3.980 0.271 -7.932 1.00 0.00 C ATOM 293 C PHE A 22 -5.364 0.775 -7.534 1.00 0.00 C ATOM 294 O PHE A 22 -5.492 1.718 -6.754 1.00 0.00 O ATOM 295 CB PHE A 22 -3.465 -0.719 -6.885 1.00 0.00 C ATOM 296 CG PHE A 22 -2.029 -1.112 -7.086 1.00 0.00 C ATOM 297 CD1 PHE A 22 -1.008 -0.375 -6.510 1.00 0.00 C ATOM 298 CD2 PHE A 22 -1.701 -2.219 -7.853 1.00 0.00 C ATOM 299 CE1 PHE A 22 0.314 -0.734 -6.693 1.00 0.00 C ATOM 300 CE2 PHE A 22 -0.381 -2.583 -8.039 1.00 0.00 C ATOM 301 CZ PHE A 22 0.628 -1.839 -7.459 1.00 0.00 C ATOM 0 H PHE A 22 -3.347 2.248 -7.638 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.060 -0.236 -8.894 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.578 -0.279 -5.894 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.085 -1.615 -6.908 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.248 0.491 -5.911 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.486 -2.803 -8.310 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.101 -0.151 -6.237 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.138 -3.449 -8.637 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.660 -2.121 -7.604 1.00 0.00 H new ATOM 311 N ARG A 23 -6.397 0.139 -8.077 1.00 0.00 N ATOM 312 CA ARG A 23 -7.772 0.523 -7.781 1.00 0.00 C ATOM 313 C ARG A 23 -8.070 0.373 -6.292 1.00 0.00 C ATOM 314 O ARG A 23 -8.577 1.295 -5.652 1.00 0.00 O ATOM 315 CB ARG A 23 -8.749 -0.327 -8.596 1.00 0.00 C ATOM 316 CG ARG A 23 -8.456 -0.328 -10.087 1.00 0.00 C ATOM 317 CD ARG A 23 -9.660 -0.797 -10.890 1.00 0.00 C ATOM 318 NE ARG A 23 -9.430 -0.699 -12.329 1.00 0.00 N ATOM 319 CZ ARG A 23 -10.318 -1.075 -13.243 1.00 0.00 C ATOM 320 NH1 ARG A 23 -11.489 -1.571 -12.869 1.00 0.00 N ATOM 321 NH2 ARG A 23 -10.035 -0.954 -14.534 1.00 0.00 N ATOM 0 H ARG A 23 -6.308 -0.644 -8.724 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.897 1.571 -8.055 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.720 -1.352 -8.228 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.762 0.042 -8.433 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.174 0.676 -10.404 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.605 -0.978 -10.292 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.890 -1.830 -10.629 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.531 -0.199 -10.621 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.539 -0.321 -12.650 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.710 -1.665 -11.878 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.169 -1.859 -13.573 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.135 -0.572 -14.825 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.717 -1.243 -15.235 1.00 0.00 H new ATOM 335 N THR A 24 -7.752 -0.797 -5.745 1.00 0.00 N ATOM 336 CA THR A 24 -7.987 -1.070 -4.333 1.00 0.00 C ATOM 337 C THR A 24 -6.673 -1.236 -3.579 1.00 0.00 C ATOM 338 O THR A 24 -5.595 -1.045 -4.142 1.00 0.00 O ATOM 339 CB THR A 24 -8.840 -2.338 -4.140 1.00 0.00 C ATOM 340 OG1 THR A 24 -8.035 -3.505 -4.337 1.00 0.00 O ATOM 341 CG2 THR A 24 -10.012 -2.354 -5.110 1.00 0.00 C ATOM 0 H THR A 24 -7.331 -1.571 -6.259 1.00 0.00 H new ATOM 0 HA THR A 24 -8.528 -0.213 -3.931 1.00 0.00 H new ATOM 0 HB THR A 24 -9.231 -2.335 -3.122 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.584 -4.307 -4.211 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.600 -3.259 -4.955 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.639 -1.479 -4.937 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.637 -2.335 -6.133 1.00 0.00 H new ATOM 349 N ARG A 25 -6.769 -1.593 -2.303 1.00 0.00 N ATOM 350 CA ARG A 25 -5.587 -1.785 -1.472 1.00 0.00 C ATOM 351 C ARG A 25 -4.981 -3.167 -1.698 1.00 0.00 C ATOM 352 O ARG A 25 -3.790 -3.295 -1.982 1.00 0.00 O ATOM 353 CB ARG A 25 -5.942 -1.608 0.006 1.00 0.00 C ATOM 354 CG ARG A 25 -4.810 -1.029 0.839 1.00 0.00 C ATOM 355 CD ARG A 25 -3.731 -2.066 1.111 1.00 0.00 C ATOM 356 NE ARG A 25 -2.506 -1.460 1.626 1.00 0.00 N ATOM 357 CZ ARG A 25 -2.404 -0.925 2.837 1.00 0.00 C ATOM 358 NH1 ARG A 25 -3.449 -0.921 3.654 1.00 0.00 N ATOM 359 NH2 ARG A 25 -1.256 -0.392 3.234 1.00 0.00 N ATOM 0 H ARG A 25 -7.654 -1.755 -1.822 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.850 -1.033 -1.755 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.812 -0.956 0.087 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.229 -2.574 0.420 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.374 -0.176 0.319 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.206 -0.658 1.784 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.103 -2.797 1.829 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.509 -2.607 0.191 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.684 -1.447 1.022 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.334 -1.330 3.353 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.368 -0.509 4.584 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.450 -0.393 2.609 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.179 0.019 4.165 1.00 0.00 H new ATOM 373 N SER A 26 -5.809 -4.199 -1.571 1.00 0.00 N ATOM 374 CA SER A 26 -5.354 -5.571 -1.757 1.00 0.00 C ATOM 375 C SER A 26 -4.499 -5.694 -3.014 1.00 0.00 C ATOM 376 O SER A 26 -3.477 -6.379 -3.018 1.00 0.00 O ATOM 377 CB SER A 26 -6.551 -6.520 -1.846 1.00 0.00 C ATOM 378 OG SER A 26 -6.127 -7.868 -1.952 1.00 0.00 O ATOM 0 H SER A 26 -6.799 -4.111 -1.340 1.00 0.00 H new ATOM 0 HA SER A 26 -4.745 -5.845 -0.896 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.179 -6.402 -0.963 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.162 -6.259 -2.710 1.00 0.00 H new ATOM 0 HG SER A 26 -6.911 -8.454 -2.006 1.00 0.00 H new ATOM 384 N ASN A 27 -4.926 -5.025 -4.080 1.00 0.00 N ATOM 385 CA ASN A 27 -4.200 -5.059 -5.345 1.00 0.00 C ATOM 386 C ASN A 27 -2.876 -4.310 -5.233 1.00 0.00 C ATOM 387 O ASN A 27 -1.900 -4.647 -5.904 1.00 0.00 O ATOM 388 CB ASN A 27 -5.050 -4.449 -6.461 1.00 0.00 C ATOM 389 CG ASN A 27 -4.697 -5.007 -7.827 1.00 0.00 C ATOM 390 OD1 ASN A 27 -3.602 -4.778 -8.339 1.00 0.00 O ATOM 391 ND2 ASN A 27 -5.628 -5.743 -8.424 1.00 0.00 N ATOM 0 H ASN A 27 -5.770 -4.453 -4.093 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.989 -6.101 -5.586 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.104 -4.637 -6.256 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.915 -3.367 -6.467 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.448 -6.144 -9.344 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.522 -5.907 -7.962 1.00 0.00 H new ATOM 398 N LEU A 28 -2.849 -3.292 -4.379 1.00 0.00 N ATOM 399 CA LEU A 28 -1.644 -2.495 -4.177 1.00 0.00 C ATOM 400 C LEU A 28 -0.623 -3.253 -3.334 1.00 0.00 C ATOM 401 O LEU A 28 0.515 -3.462 -3.756 1.00 0.00 O ATOM 402 CB LEU A 28 -1.994 -1.168 -3.502 1.00 0.00 C ATOM 403 CG LEU A 28 -0.916 -0.570 -2.597 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.319 -0.208 -3.406 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.452 0.651 -1.864 1.00 0.00 C ATOM 0 H LEU A 28 -3.647 -2.999 -3.816 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.204 -2.295 -5.154 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.233 -0.441 -4.278 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.898 -1.312 -2.910 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.634 -1.319 -1.857 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.075 0.216 -2.745 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.716 -1.103 -3.884 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.053 0.523 -4.169 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.671 1.063 -1.225 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.762 1.403 -2.589 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.307 0.362 -1.252 1.00 0.00 H new ATOM 417 N THR A 29 -1.039 -3.666 -2.141 1.00 0.00 N ATOM 418 CA THR A 29 -0.162 -4.403 -1.239 1.00 0.00 C ATOM 419 C THR A 29 0.444 -5.618 -1.932 1.00 0.00 C ATOM 420 O THR A 29 1.651 -5.849 -1.860 1.00 0.00 O ATOM 421 CB THR A 29 -0.915 -4.867 0.022 1.00 0.00 C ATOM 422 OG1 THR A 29 -1.240 -3.739 0.842 1.00 0.00 O ATOM 423 CG2 THR A 29 -0.078 -5.857 0.818 1.00 0.00 C ATOM 0 H THR A 29 -1.978 -3.503 -1.777 1.00 0.00 H new ATOM 0 HA THR A 29 0.636 -3.720 -0.946 1.00 0.00 H new ATOM 0 HB THR A 29 -1.834 -5.363 -0.292 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.720 -4.043 1.641 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.630 -6.171 1.704 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.141 -6.728 0.200 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.856 -5.383 1.121 1.00 0.00 H new ATOM 431 N THR A 30 -0.402 -6.393 -2.605 1.00 0.00 N ATOM 432 CA THR A 30 0.050 -7.585 -3.310 1.00 0.00 C ATOM 433 C THR A 30 1.302 -7.296 -4.132 1.00 0.00 C ATOM 434 O THR A 30 2.127 -8.182 -4.357 1.00 0.00 O ATOM 435 CB THR A 30 -1.046 -8.136 -4.242 1.00 0.00 C ATOM 436 OG1 THR A 30 -2.040 -8.823 -3.475 1.00 0.00 O ATOM 437 CG2 THR A 30 -0.452 -9.081 -5.276 1.00 0.00 C ATOM 0 H THR A 30 -1.404 -6.216 -2.676 1.00 0.00 H new ATOM 0 HA THR A 30 0.281 -8.333 -2.551 1.00 0.00 H new ATOM 0 HB THR A 30 -1.506 -7.296 -4.763 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.713 -8.183 -3.163 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.245 -9.457 -5.923 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.284 -8.547 -5.877 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.031 -9.917 -4.770 1.00 0.00 H new ATOM 445 N HIS A 31 1.437 -6.051 -4.577 1.00 0.00 N ATOM 446 CA HIS A 31 2.590 -5.645 -5.373 1.00 0.00 C ATOM 447 C HIS A 31 3.699 -5.094 -4.482 1.00 0.00 C ATOM 448 O HIS A 31 4.883 -5.287 -4.758 1.00 0.00 O ATOM 449 CB HIS A 31 2.180 -4.594 -6.405 1.00 0.00 C ATOM 450 CG HIS A 31 3.278 -3.638 -6.756 1.00 0.00 C ATOM 451 ND1 HIS A 31 4.172 -3.863 -7.782 1.00 0.00 N ATOM 452 CD2 HIS A 31 3.624 -2.448 -6.212 1.00 0.00 C ATOM 453 CE1 HIS A 31 5.020 -2.853 -7.853 1.00 0.00 C ATOM 454 NE2 HIS A 31 4.709 -1.981 -6.911 1.00 0.00 N ATOM 0 H HIS A 31 0.763 -5.306 -4.400 1.00 0.00 H new ATOM 0 HA HIS A 31 2.969 -6.525 -5.893 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.845 -5.098 -7.311 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.329 -4.032 -6.020 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.137 -1.957 -5.382 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.830 -2.757 -8.561 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.196 -1.103 -6.732 1.00 0.00 H new ATOM 462 N GLN A 32 3.307 -4.407 -3.413 1.00 0.00 N ATOM 463 CA GLN A 32 4.268 -3.827 -2.483 1.00 0.00 C ATOM 464 C GLN A 32 5.188 -4.901 -1.911 1.00 0.00 C ATOM 465 O GLN A 32 6.253 -4.599 -1.373 1.00 0.00 O ATOM 466 CB GLN A 32 3.540 -3.105 -1.349 1.00 0.00 C ATOM 467 CG GLN A 32 2.844 -1.827 -1.789 1.00 0.00 C ATOM 468 CD GLN A 32 2.811 -0.775 -0.698 1.00 0.00 C ATOM 469 OE1 GLN A 32 3.842 -0.430 -0.121 1.00 0.00 O ATOM 470 NE2 GLN A 32 1.622 -0.258 -0.409 1.00 0.00 N ATOM 0 H GLN A 32 2.331 -4.239 -3.170 1.00 0.00 H new ATOM 0 HA GLN A 32 4.877 -3.107 -3.030 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.802 -3.780 -0.915 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.256 -2.867 -0.563 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.354 -1.422 -2.663 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.824 -2.060 -2.095 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.793 -0.573 -0.912 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.538 0.454 0.316 1.00 0.00 H new ATOM 479 N VAL A 33 4.769 -6.157 -2.030 1.00 0.00 N ATOM 480 CA VAL A 33 5.555 -7.276 -1.525 1.00 0.00 C ATOM 481 C VAL A 33 6.983 -7.229 -2.057 1.00 0.00 C ATOM 482 O VAL A 33 7.932 -7.560 -1.346 1.00 0.00 O ATOM 483 CB VAL A 33 4.920 -8.626 -1.908 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.703 -9.778 -1.297 1.00 0.00 C ATOM 485 CG2 VAL A 33 3.463 -8.672 -1.474 1.00 0.00 C ATOM 0 H VAL A 33 3.890 -6.425 -2.472 1.00 0.00 H new ATOM 0 HA VAL A 33 5.572 -7.186 -0.439 1.00 0.00 H new ATOM 0 HB VAL A 33 4.956 -8.729 -2.993 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.239 -10.723 -1.579 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.730 -9.754 -1.662 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.702 -9.683 -0.211 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.031 -9.633 -1.753 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.401 -8.546 -0.393 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.912 -7.870 -1.965 1.00 0.00 H new ATOM 495 N ILE A 34 7.127 -6.816 -3.311 1.00 0.00 N ATOM 496 CA ILE A 34 8.440 -6.724 -3.938 1.00 0.00 C ATOM 497 C ILE A 34 9.388 -5.867 -3.106 1.00 0.00 C ATOM 498 O ILE A 34 10.600 -6.085 -3.105 1.00 0.00 O ATOM 499 CB ILE A 34 8.346 -6.134 -5.358 1.00 0.00 C ATOM 500 CG1 ILE A 34 7.926 -4.664 -5.296 1.00 0.00 C ATOM 501 CG2 ILE A 34 7.366 -6.936 -6.201 1.00 0.00 C ATOM 502 CD1 ILE A 34 7.657 -4.055 -6.654 1.00 0.00 C ATOM 0 H ILE A 34 6.351 -6.540 -3.913 1.00 0.00 H new ATOM 0 HA ILE A 34 8.831 -7.739 -4.000 1.00 0.00 H new ATOM 0 HB ILE A 34 9.329 -6.192 -5.826 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.029 -4.576 -4.683 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.709 -4.091 -4.799 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.311 -6.507 -7.201 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.705 -7.970 -6.268 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.379 -6.907 -5.739 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.364 -3.012 -6.533 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.559 -4.111 -7.263 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.853 -4.603 -7.146 1.00 0.00 H new ATOM 514 N HIS A 35 8.828 -4.893 -2.396 1.00 0.00 N ATOM 515 CA HIS A 35 9.623 -4.004 -1.556 1.00 0.00 C ATOM 516 C HIS A 35 9.771 -4.575 -0.149 1.00 0.00 C ATOM 517 O HIS A 35 10.615 -4.127 0.629 1.00 0.00 O ATOM 518 CB HIS A 35 8.980 -2.618 -1.492 1.00 0.00 C ATOM 519 CG HIS A 35 8.720 -2.015 -2.838 1.00 0.00 C ATOM 520 ND1 HIS A 35 7.558 -1.748 -3.479 1.00 0.00 N flip ATOM 521 CD2 HIS A 35 9.727 -1.614 -3.690 1.00 0.00 C flip ATOM 522 CE1 HIS A 35 7.881 -1.195 -4.694 1.00 0.00 C flip ATOM 523 NE2 HIS A 35 9.196 -1.124 -4.796 1.00 0.00 N flip ATOM 0 H HIS A 35 7.827 -4.699 -2.385 1.00 0.00 H new ATOM 0 HA HIS A 35 10.615 -3.916 -1.999 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.039 -2.688 -0.947 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.629 -1.952 -0.924 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.618 -1.925 -3.126 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.785 -1.689 -3.485 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.175 -0.871 -5.444 1.00 0.00 H new ATOM 531 N THR A 36 8.946 -5.566 0.173 1.00 0.00 N ATOM 532 CA THR A 36 8.983 -6.196 1.486 1.00 0.00 C ATOM 533 C THR A 36 9.936 -7.386 1.498 1.00 0.00 C ATOM 534 O THR A 36 10.349 -7.874 0.446 1.00 0.00 O ATOM 535 CB THR A 36 7.584 -6.669 1.923 1.00 0.00 C ATOM 536 OG1 THR A 36 7.168 -7.777 1.117 1.00 0.00 O ATOM 537 CG2 THR A 36 6.571 -5.541 1.806 1.00 0.00 C ATOM 0 H THR A 36 8.243 -5.950 -0.459 1.00 0.00 H new ATOM 0 HA THR A 36 9.338 -5.442 2.188 1.00 0.00 H new ATOM 0 HB THR A 36 7.639 -6.980 2.966 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.713 -7.812 0.303 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.590 -5.899 2.120 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.876 -4.711 2.443 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.520 -5.204 0.771 1.00 0.00 H new