USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 199 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 170:sc= -0.421 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= 0.202 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.42 K(o=-6.8,f=-9.9!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -5.12! C(o=-6.8!,f=-6.7!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 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= -0.25 X(o=-0.25,f=0) USER MOD Single : A 30 THR OG1 : rot 78:sc= 0.721 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -3.713 -6.853 -8.491 1.00 0.00 N ATOM 103 CA LYS A 11 -2.920 -7.436 -7.415 1.00 0.00 C ATOM 104 C LYS A 11 -3.794 -7.756 -6.207 1.00 0.00 C ATOM 105 O LYS A 11 -4.837 -7.140 -5.985 1.00 0.00 O ATOM 106 CB LYS A 11 -1.796 -6.482 -7.007 1.00 0.00 C ATOM 107 CG LYS A 11 -0.583 -6.546 -7.918 1.00 0.00 C ATOM 108 CD LYS A 11 -0.790 -5.730 -9.183 1.00 0.00 C ATOM 109 CE LYS A 11 0.532 -5.242 -9.755 1.00 0.00 C ATOM 110 NZ LYS A 11 0.471 -5.082 -11.234 1.00 0.00 N ATOM 0 HA LYS A 11 -2.484 -8.365 -7.782 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.181 -5.462 -7.000 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.487 -6.713 -5.988 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.293 -6.176 -7.385 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.380 -7.584 -8.183 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.308 -6.335 -9.927 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.431 -4.876 -8.965 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.796 -4.289 -9.297 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.322 -5.948 -9.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.391 -4.748 -11.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.244 -5.997 -11.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.265 -4.389 -11.478 1.00 0.00 H new ATOM 124 N PRO A 12 -3.361 -8.739 -5.405 1.00 0.00 N ATOM 125 CA PRO A 12 -4.088 -9.161 -4.204 1.00 0.00 C ATOM 126 C PRO A 12 -4.044 -8.109 -3.101 1.00 0.00 C ATOM 127 O PRO A 12 -4.953 -8.024 -2.275 1.00 0.00 O ATOM 128 CB PRO A 12 -3.347 -10.427 -3.766 1.00 0.00 C ATOM 129 CG PRO A 12 -1.971 -10.270 -4.317 1.00 0.00 C ATOM 130 CD PRO A 12 -2.126 -9.516 -5.609 1.00 0.00 C ATOM 0 HA PRO A 12 -5.148 -9.319 -4.404 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.330 -10.520 -2.680 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.830 -11.323 -4.156 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.332 -9.726 -3.622 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.505 -11.241 -4.485 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.271 -8.868 -5.801 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.212 -10.191 -6.460 1.00 0.00 H new ATOM 138 N TYR A 13 -2.983 -7.311 -3.093 1.00 0.00 N ATOM 139 CA TYR A 13 -2.820 -6.266 -2.090 1.00 0.00 C ATOM 140 C TYR A 13 -3.162 -4.896 -2.669 1.00 0.00 C ATOM 141 O TYR A 13 -3.190 -4.714 -3.886 1.00 0.00 O ATOM 142 CB TYR A 13 -1.387 -6.262 -1.555 1.00 0.00 C ATOM 143 CG TYR A 13 -0.942 -7.598 -1.005 1.00 0.00 C ATOM 144 CD1 TYR A 13 -1.361 -8.030 0.247 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.102 -8.428 -1.737 1.00 0.00 C ATOM 146 CE1 TYR A 13 -0.957 -9.250 0.755 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.306 -9.650 -1.239 1.00 0.00 C ATOM 148 CZ TYR A 13 -0.124 -10.057 0.008 1.00 0.00 C ATOM 149 OH TYR A 13 0.281 -11.273 0.508 1.00 0.00 O ATOM 0 H TYR A 13 -2.222 -7.368 -3.770 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.507 -6.476 -1.270 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.710 -5.965 -2.356 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.303 -5.510 -0.771 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.014 -7.401 0.834 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.238 -8.112 -2.712 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.291 -9.570 1.731 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.958 -10.284 -1.822 1.00 0.00 H new ATOM 0 HH TYR A 13 0.863 -11.717 -0.143 1.00 0.00 H new ATOM 159 N ARG A 14 -3.421 -3.936 -1.787 1.00 0.00 N ATOM 160 CA ARG A 14 -3.763 -2.583 -2.209 1.00 0.00 C ATOM 161 C ARG A 14 -3.700 -1.615 -1.031 1.00 0.00 C ATOM 162 O ARG A 14 -4.188 -1.913 0.059 1.00 0.00 O ATOM 163 CB ARG A 14 -5.160 -2.557 -2.830 1.00 0.00 C ATOM 164 CG ARG A 14 -5.600 -1.174 -3.282 1.00 0.00 C ATOM 165 CD ARG A 14 -6.332 -0.433 -2.175 1.00 0.00 C ATOM 166 NE ARG A 14 -7.697 -0.921 -1.999 1.00 0.00 N ATOM 167 CZ ARG A 14 -8.651 -0.231 -1.384 1.00 0.00 C ATOM 168 NH1 ARG A 14 -8.390 0.971 -0.888 1.00 0.00 N ATOM 169 NH2 ARG A 14 -9.869 -0.743 -1.263 1.00 0.00 N ATOM 0 H ARG A 14 -3.400 -4.070 -0.776 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.035 -2.267 -2.957 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.181 -3.233 -3.685 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.878 -2.938 -2.104 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.729 -0.597 -3.593 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.250 -1.264 -4.152 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.784 -0.545 -1.240 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.355 0.632 -2.405 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.931 -1.842 -2.369 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.455 1.368 -0.978 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.125 1.499 -0.416 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.074 -1.667 -1.642 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.601 -0.212 -0.791 1.00 0.00 H new ATOM 183 N CYS A 15 -3.095 -0.454 -1.259 1.00 0.00 N ATOM 184 CA CYS A 15 -2.967 0.559 -0.218 1.00 0.00 C ATOM 185 C CYS A 15 -4.296 1.273 0.014 1.00 0.00 C ATOM 186 O CYS A 15 -4.852 1.881 -0.900 1.00 0.00 O ATOM 187 CB CYS A 15 -1.888 1.576 -0.597 1.00 0.00 C ATOM 188 SG CYS A 15 -1.308 2.598 0.795 1.00 0.00 S ATOM 0 H CYS A 15 -2.686 -0.191 -2.156 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.678 0.059 0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.037 1.045 -1.023 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.278 2.230 -1.376 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.257 3.271 0.431 1.00 0.00 H new ATOM 193 N ALA A 16 -4.798 1.193 1.241 1.00 0.00 N ATOM 194 CA ALA A 16 -6.059 1.833 1.594 1.00 0.00 C ATOM 195 C ALA A 16 -5.867 3.325 1.843 1.00 0.00 C ATOM 196 O ALA A 16 -6.819 4.038 2.158 1.00 0.00 O ATOM 197 CB ALA A 16 -6.665 1.165 2.819 1.00 0.00 C ATOM 0 H ALA A 16 -4.351 0.691 2.008 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.744 1.717 0.754 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.606 1.653 3.071 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.848 0.112 2.606 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.975 1.251 3.659 1.00 0.00 H new ATOM 203 N GLU A 17 -4.630 3.790 1.700 1.00 0.00 N ATOM 204 CA GLU A 17 -4.314 5.198 1.912 1.00 0.00 C ATOM 205 C GLU A 17 -4.393 5.976 0.601 1.00 0.00 C ATOM 206 O GLU A 17 -5.038 7.021 0.524 1.00 0.00 O ATOM 207 CB GLU A 17 -2.919 5.345 2.523 1.00 0.00 C ATOM 208 CG GLU A 17 -2.799 4.750 3.915 1.00 0.00 C ATOM 209 CD GLU A 17 -3.285 5.694 4.997 1.00 0.00 C ATOM 210 OE1 GLU A 17 -3.351 6.913 4.736 1.00 0.00 O ATOM 211 OE2 GLU A 17 -3.599 5.214 6.106 1.00 0.00 O ATOM 0 H GLU A 17 -3.831 3.213 1.438 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.049 5.609 2.603 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.192 4.865 1.868 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.660 6.403 2.566 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.373 3.824 3.961 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.758 4.489 4.106 1.00 0.00 H new ATOM 218 N CYS A 18 -3.730 5.458 -0.427 1.00 0.00 N ATOM 219 CA CYS A 18 -3.722 6.103 -1.735 1.00 0.00 C ATOM 220 C CYS A 18 -4.553 5.308 -2.738 1.00 0.00 C ATOM 221 O CYS A 18 -5.362 5.871 -3.475 1.00 0.00 O ATOM 222 CB CYS A 18 -2.287 6.248 -2.247 1.00 0.00 C ATOM 223 SG CYS A 18 -1.328 4.700 -2.221 1.00 0.00 S ATOM 0 H CYS A 18 -3.191 4.593 -0.380 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.164 7.093 -1.627 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.314 6.629 -3.268 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.770 6.993 -1.642 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.395 4.168 -1.037 1.00 0.00 H new ATOM 228 N GLY A 19 -4.347 3.995 -2.760 1.00 0.00 N ATOM 229 CA GLY A 19 -5.085 3.144 -3.676 1.00 0.00 C ATOM 230 C GLY A 19 -4.187 2.483 -4.703 1.00 0.00 C ATOM 231 O GLY A 19 -4.627 2.160 -5.807 1.00 0.00 O ATOM 0 H GLY A 19 -3.683 3.505 -2.160 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.611 2.376 -3.110 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.842 3.737 -4.188 1.00 0.00 H new ATOM 235 N LYS A 20 -2.925 2.283 -4.342 1.00 0.00 N ATOM 236 CA LYS A 20 -1.961 1.657 -5.240 1.00 0.00 C ATOM 237 C LYS A 20 -2.049 0.136 -5.158 1.00 0.00 C ATOM 238 O LYS A 20 -2.533 -0.414 -4.169 1.00 0.00 O ATOM 239 CB LYS A 20 -0.542 2.115 -4.899 1.00 0.00 C ATOM 240 CG LYS A 20 0.398 2.125 -6.092 1.00 0.00 C ATOM 241 CD LYS A 20 1.815 2.490 -5.683 1.00 0.00 C ATOM 242 CE LYS A 20 2.810 2.190 -6.793 1.00 0.00 C ATOM 243 NZ LYS A 20 4.202 2.550 -6.403 1.00 0.00 N ATOM 0 H LYS A 20 -2.545 2.545 -3.433 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.200 1.963 -6.259 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.585 3.117 -4.473 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.133 1.460 -4.130 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.397 1.143 -6.566 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.038 2.837 -6.834 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.860 3.549 -5.429 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.090 1.935 -4.786 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.766 1.130 -7.044 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.530 2.742 -7.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.850 2.330 -7.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.250 3.566 -6.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.479 2.005 -5.562 1.00 0.00 H new ATOM 257 N ALA A 21 -1.577 -0.537 -6.202 1.00 0.00 N ATOM 258 CA ALA A 21 -1.599 -1.993 -6.246 1.00 0.00 C ATOM 259 C ALA A 21 -0.226 -2.573 -5.921 1.00 0.00 C ATOM 260 O ALA A 21 0.802 -1.994 -6.271 1.00 0.00 O ATOM 261 CB ALA A 21 -2.066 -2.473 -7.612 1.00 0.00 C ATOM 0 H ALA A 21 -1.174 -0.096 -7.029 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.301 -2.344 -5.490 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.077 -3.563 -7.630 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.070 -2.096 -7.806 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.385 -2.104 -8.379 1.00 0.00 H new ATOM 267 N PHE A 22 -0.218 -3.720 -5.248 1.00 0.00 N ATOM 268 CA PHE A 22 1.029 -4.377 -4.874 1.00 0.00 C ATOM 269 C PHE A 22 0.896 -5.894 -4.978 1.00 0.00 C ATOM 270 O PHE A 22 0.003 -6.494 -4.380 1.00 0.00 O ATOM 271 CB PHE A 22 1.429 -3.985 -3.450 1.00 0.00 C ATOM 272 CG PHE A 22 1.700 -2.517 -3.286 1.00 0.00 C ATOM 273 CD1 PHE A 22 2.971 -2.006 -3.495 1.00 0.00 C ATOM 274 CD2 PHE A 22 0.684 -1.648 -2.922 1.00 0.00 C ATOM 275 CE1 PHE A 22 3.223 -0.655 -3.346 1.00 0.00 C ATOM 276 CE2 PHE A 22 0.931 -0.297 -2.771 1.00 0.00 C ATOM 277 CZ PHE A 22 2.202 0.200 -2.982 1.00 0.00 C ATOM 0 H PHE A 22 -1.060 -4.213 -4.951 1.00 0.00 H new ATOM 0 HA PHE A 22 1.806 -4.049 -5.565 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.634 -4.278 -2.764 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.319 -4.545 -3.164 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.774 -2.671 -3.778 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.312 -2.031 -2.754 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.217 -0.269 -3.514 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.130 0.370 -2.488 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.397 1.256 -2.862 1.00 0.00 H new ATOM 287 N THR A 23 1.793 -6.509 -5.744 1.00 0.00 N ATOM 288 CA THR A 23 1.776 -7.954 -5.929 1.00 0.00 C ATOM 289 C THR A 23 2.145 -8.678 -4.639 1.00 0.00 C ATOM 290 O THR A 23 1.665 -9.781 -4.376 1.00 0.00 O ATOM 291 CB THR A 23 2.746 -8.389 -7.044 1.00 0.00 C ATOM 292 OG1 THR A 23 2.672 -9.807 -7.233 1.00 0.00 O ATOM 293 CG2 THR A 23 4.175 -7.992 -6.704 1.00 0.00 C ATOM 0 H THR A 23 2.540 -6.028 -6.246 1.00 0.00 H new ATOM 0 HA THR A 23 0.760 -8.224 -6.216 1.00 0.00 H new ATOM 0 HB THR A 23 2.455 -7.884 -7.965 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.290 -10.075 -7.944 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.841 -8.310 -7.506 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.235 -6.910 -6.590 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.474 -8.472 -5.772 1.00 0.00 H new ATOM 301 N ASP A 24 2.999 -8.051 -3.838 1.00 0.00 N ATOM 302 CA ASP A 24 3.431 -8.635 -2.574 1.00 0.00 C ATOM 303 C ASP A 24 3.093 -7.714 -1.406 1.00 0.00 C ATOM 304 O ASP A 24 3.028 -6.494 -1.563 1.00 0.00 O ATOM 305 CB ASP A 24 4.935 -8.911 -2.602 1.00 0.00 C ATOM 306 CG ASP A 24 5.336 -10.033 -1.665 1.00 0.00 C ATOM 307 OD1 ASP A 24 4.618 -11.054 -1.621 1.00 0.00 O ATOM 308 OD2 ASP A 24 6.367 -9.890 -0.974 1.00 0.00 O ATOM 0 H ASP A 24 3.406 -7.138 -4.042 1.00 0.00 H new ATOM 0 HA ASP A 24 2.899 -9.577 -2.437 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.236 -9.166 -3.618 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.473 -8.003 -2.328 1.00 0.00 H new ATOM 313 N ARG A 25 2.878 -8.305 -0.235 1.00 0.00 N ATOM 314 CA ARG A 25 2.544 -7.537 0.958 1.00 0.00 C ATOM 315 C ARG A 25 3.744 -6.724 1.435 1.00 0.00 C ATOM 316 O ARG A 25 3.654 -5.508 1.604 1.00 0.00 O ATOM 317 CB ARG A 25 2.070 -8.471 2.075 1.00 0.00 C ATOM 318 CG ARG A 25 1.858 -7.769 3.406 1.00 0.00 C ATOM 319 CD ARG A 25 1.485 -8.755 4.502 1.00 0.00 C ATOM 320 NE ARG A 25 2.610 -9.606 4.879 1.00 0.00 N ATOM 321 CZ ARG A 25 3.603 -9.206 5.666 1.00 0.00 C ATOM 322 NH1 ARG A 25 3.609 -7.975 6.158 1.00 0.00 N ATOM 323 NH2 ARG A 25 4.592 -10.040 5.963 1.00 0.00 N ATOM 0 H ARG A 25 2.929 -9.313 -0.087 1.00 0.00 H new ATOM 0 HA ARG A 25 1.739 -6.848 0.703 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.136 -8.944 1.770 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.802 -9.268 2.206 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.767 -7.237 3.687 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.071 -7.022 3.303 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.135 -8.208 5.378 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.657 -9.378 4.163 1.00 0.00 H new ATOM 0 HE ARG A 25 2.635 -10.560 4.518 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.850 -7.332 5.933 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.373 -7.671 6.762 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.590 -10.988 5.587 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.354 -9.733 6.567 1.00 0.00 H new ATOM 337 N SER A 26 4.865 -7.405 1.651 1.00 0.00 N ATOM 338 CA SER A 26 6.082 -6.746 2.113 1.00 0.00 C ATOM 339 C SER A 26 6.269 -5.401 1.418 1.00 0.00 C ATOM 340 O SER A 26 6.526 -4.387 2.064 1.00 0.00 O ATOM 341 CB SER A 26 7.298 -7.639 1.858 1.00 0.00 C ATOM 342 OG SER A 26 7.096 -8.939 2.384 1.00 0.00 O ATOM 0 H SER A 26 4.956 -8.412 1.514 1.00 0.00 H new ATOM 0 HA SER A 26 5.987 -6.571 3.185 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.488 -7.702 0.787 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.182 -7.193 2.313 1.00 0.00 H new ATOM 0 HG SER A 26 7.887 -9.490 2.206 1.00 0.00 H new ATOM 348 N ASN A 27 6.137 -5.403 0.095 1.00 0.00 N ATOM 349 CA ASN A 27 6.292 -4.183 -0.690 1.00 0.00 C ATOM 350 C ASN A 27 5.284 -3.124 -0.254 1.00 0.00 C ATOM 351 O ASN A 27 5.630 -1.955 -0.079 1.00 0.00 O ATOM 352 CB ASN A 27 6.120 -4.485 -2.180 1.00 0.00 C ATOM 353 CG ASN A 27 7.405 -4.971 -2.823 1.00 0.00 C ATOM 354 OD1 ASN A 27 8.119 -4.203 -3.467 1.00 0.00 O ATOM 355 ND2 ASN A 27 7.704 -6.254 -2.651 1.00 0.00 N ATOM 0 H ASN A 27 5.923 -6.235 -0.455 1.00 0.00 H new ATOM 0 HA ASN A 27 7.296 -3.795 -0.519 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.345 -5.240 -2.308 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.777 -3.586 -2.693 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.555 -6.639 -3.061 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.082 -6.854 -2.109 1.00 0.00 H new ATOM 362 N LEU A 28 4.034 -3.541 -0.081 1.00 0.00 N ATOM 363 CA LEU A 28 2.974 -2.629 0.335 1.00 0.00 C ATOM 364 C LEU A 28 3.339 -1.930 1.640 1.00 0.00 C ATOM 365 O LEU A 28 3.441 -0.704 1.692 1.00 0.00 O ATOM 366 CB LEU A 28 1.657 -3.389 0.501 1.00 0.00 C ATOM 367 CG LEU A 28 0.559 -2.667 1.282 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.057 -1.460 0.505 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.588 -3.617 1.594 1.00 0.00 C ATOM 0 H LEU A 28 3.730 -4.504 -0.222 1.00 0.00 H new ATOM 0 HA LEU A 28 2.854 -1.872 -0.440 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.272 -3.629 -0.490 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.867 -4.335 0.999 1.00 0.00 H new ATOM 0 HG LEU A 28 0.981 -2.318 2.224 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.724 -0.959 1.076 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.882 -0.769 0.334 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.347 -1.787 -0.453 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.360 -3.085 2.150 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.009 -3.998 0.663 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.218 -4.450 2.192 1.00 0.00 H new ATOM 381 N PHE A 29 3.536 -2.717 2.693 1.00 0.00 N ATOM 382 CA PHE A 29 3.891 -2.173 3.998 1.00 0.00 C ATOM 383 C PHE A 29 5.048 -1.184 3.880 1.00 0.00 C ATOM 384 O PHE A 29 5.046 -0.129 4.515 1.00 0.00 O ATOM 385 CB PHE A 29 4.267 -3.302 4.960 1.00 0.00 C ATOM 386 CG PHE A 29 3.087 -3.909 5.663 1.00 0.00 C ATOM 387 CD1 PHE A 29 2.252 -4.797 5.003 1.00 0.00 C ATOM 388 CD2 PHE A 29 2.812 -3.592 6.983 1.00 0.00 C ATOM 389 CE1 PHE A 29 1.165 -5.356 5.648 1.00 0.00 C ATOM 390 CE2 PHE A 29 1.726 -4.148 7.633 1.00 0.00 C ATOM 391 CZ PHE A 29 0.902 -5.032 6.965 1.00 0.00 C ATOM 0 H PHE A 29 3.456 -3.734 2.668 1.00 0.00 H new ATOM 0 HA PHE A 29 3.023 -1.644 4.391 1.00 0.00 H new ATOM 0 HB2 PHE A 29 4.790 -4.081 4.406 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.964 -2.917 5.704 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.453 -5.055 3.974 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.454 -2.902 7.511 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.521 -6.046 5.123 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.522 -3.891 8.662 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.054 -5.469 7.471 1.00 0.00 H new ATOM 401 N THR A 30 6.035 -1.534 3.062 1.00 0.00 N ATOM 402 CA THR A 30 7.199 -0.680 2.860 1.00 0.00 C ATOM 403 C THR A 30 6.807 0.638 2.202 1.00 0.00 C ATOM 404 O THR A 30 7.407 1.680 2.469 1.00 0.00 O ATOM 405 CB THR A 30 8.264 -1.377 1.992 1.00 0.00 C ATOM 406 OG1 THR A 30 8.713 -2.574 2.636 1.00 0.00 O ATOM 407 CG2 THR A 30 9.447 -0.454 1.742 1.00 0.00 C ATOM 0 H THR A 30 6.052 -2.403 2.528 1.00 0.00 H new ATOM 0 HA THR A 30 7.618 -0.480 3.846 1.00 0.00 H new ATOM 0 HB THR A 30 7.812 -1.629 1.033 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.045 -3.281 2.515 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.186 -0.968 1.127 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.106 0.443 1.225 1.00 0.00 H new ATOM 0 HG23 THR A 30 9.898 -0.175 2.694 1.00 0.00 H new ATOM 415 N HIS A 31 5.795 0.586 1.341 1.00 0.00 N ATOM 416 CA HIS A 31 5.322 1.778 0.646 1.00 0.00 C ATOM 417 C HIS A 31 4.541 2.685 1.592 1.00 0.00 C ATOM 418 O HIS A 31 4.779 3.891 1.647 1.00 0.00 O ATOM 419 CB HIS A 31 4.444 1.385 -0.543 1.00 0.00 C ATOM 420 CG HIS A 31 3.429 2.425 -0.908 1.00 0.00 C ATOM 421 ND1 HIS A 31 3.696 3.468 -1.769 1.00 0.00 N ATOM 422 CD2 HIS A 31 2.140 2.576 -0.524 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.616 4.217 -1.897 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.657 3.697 -1.153 1.00 0.00 N ATOM 0 H HIS A 31 5.288 -0.268 1.108 1.00 0.00 H new ATOM 0 HA HIS A 31 6.191 2.325 0.282 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.081 1.192 -1.406 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.929 0.452 -0.312 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.593 1.934 0.151 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.531 5.104 -2.507 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.711 4.068 -1.061 1.00 0.00 H new ATOM 432 N GLN A 32 3.607 2.096 2.333 1.00 0.00 N ATOM 433 CA GLN A 32 2.791 2.851 3.275 1.00 0.00 C ATOM 434 C GLN A 32 3.631 3.886 4.015 1.00 0.00 C ATOM 435 O GLN A 32 3.115 4.900 4.486 1.00 0.00 O ATOM 436 CB GLN A 32 2.124 1.907 4.277 1.00 0.00 C ATOM 437 CG GLN A 32 0.820 1.309 3.774 1.00 0.00 C ATOM 438 CD GLN A 32 0.145 0.429 4.808 1.00 0.00 C ATOM 439 OE1 GLN A 32 0.785 -0.417 5.433 1.00 0.00 O ATOM 440 NE2 GLN A 32 -1.155 0.625 4.994 1.00 0.00 N ATOM 0 H GLN A 32 3.397 1.098 2.298 1.00 0.00 H new ATOM 0 HA GLN A 32 2.019 3.373 2.710 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.815 1.099 4.518 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.932 2.450 5.203 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.142 2.113 3.489 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.016 0.723 2.876 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.646 1.338 4.454 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.663 0.063 5.677 1.00 0.00 H new ATOM 449 N LYS A 33 4.930 3.624 4.116 1.00 0.00 N ATOM 450 CA LYS A 33 5.844 4.533 4.799 1.00 0.00 C ATOM 451 C LYS A 33 5.685 5.957 4.277 1.00 0.00 C ATOM 452 O LYS A 33 5.645 6.912 5.055 1.00 0.00 O ATOM 453 CB LYS A 33 7.290 4.069 4.613 1.00 0.00 C ATOM 454 CG LYS A 33 7.634 2.819 5.405 1.00 0.00 C ATOM 455 CD LYS A 33 9.136 2.666 5.581 1.00 0.00 C ATOM 456 CE LYS A 33 9.789 2.100 4.330 1.00 0.00 C ATOM 457 NZ LYS A 33 11.073 1.410 4.639 1.00 0.00 N ATOM 0 H LYS A 33 5.374 2.789 3.733 1.00 0.00 H new ATOM 0 HA LYS A 33 5.600 4.525 5.861 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.469 3.879 3.555 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.962 4.874 4.910 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.155 2.863 6.383 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.235 1.942 4.894 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.576 3.635 5.816 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.339 2.010 6.427 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.106 1.399 3.849 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.971 2.906 3.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.487 1.038 3.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.734 2.085 5.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.895 0.625 5.298 1.00 0.00 H new ATOM 471 N ILE A 34 5.593 6.093 2.959 1.00 0.00 N ATOM 472 CA ILE A 34 5.436 7.401 2.335 1.00 0.00 C ATOM 473 C ILE A 34 4.284 8.176 2.965 1.00 0.00 C ATOM 474 O ILE A 34 4.259 9.407 2.936 1.00 0.00 O ATOM 475 CB ILE A 34 5.189 7.277 0.820 1.00 0.00 C ATOM 476 CG1 ILE A 34 3.829 6.626 0.556 1.00 0.00 C ATOM 477 CG2 ILE A 34 6.303 6.474 0.166 1.00 0.00 C ATOM 478 CD1 ILE A 34 3.183 7.080 -0.734 1.00 0.00 C ATOM 0 H ILE A 34 5.624 5.313 2.302 1.00 0.00 H new ATOM 0 HA ILE A 34 6.368 7.942 2.499 1.00 0.00 H new ATOM 0 HB ILE A 34 5.184 8.276 0.384 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.952 5.543 0.530 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.160 6.851 1.387 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.114 6.395 -0.905 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.257 6.975 0.330 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.337 5.476 0.603 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.223 6.578 -0.856 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.028 8.158 -0.703 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.832 6.831 -1.573 1.00 0.00 H new ATOM 490 N HIS A 35 3.331 7.447 3.537 1.00 0.00 N ATOM 491 CA HIS A 35 2.175 8.065 4.178 1.00 0.00 C ATOM 492 C HIS A 35 2.509 8.494 5.603 1.00 0.00 C ATOM 493 O HIS A 35 2.691 9.680 5.881 1.00 0.00 O ATOM 494 CB HIS A 35 0.992 7.097 4.188 1.00 0.00 C ATOM 495 CG HIS A 35 0.442 6.810 2.825 1.00 0.00 C ATOM 496 ND1 HIS A 35 -0.634 7.487 2.290 1.00 0.00 N ATOM 497 CD2 HIS A 35 0.825 5.914 1.886 1.00 0.00 C ATOM 498 CE1 HIS A 35 -0.889 7.018 1.081 1.00 0.00 C ATOM 499 NE2 HIS A 35 -0.017 6.063 0.812 1.00 0.00 N ATOM 0 H HIS A 35 3.336 6.428 3.570 1.00 0.00 H new ATOM 0 HA HIS A 35 1.904 8.951 3.605 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.304 6.160 4.650 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.199 7.511 4.811 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.152 8.233 2.755 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.642 5.212 1.967 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.676 7.358 0.425 1.00 0.00 H new