USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 179 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 -20:sc= -1.38 USER MOD Set 1.2: A 18 CYS SG : rot -46:sc= 0.369 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.58! K(o=-11!,f=-13) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -7.45! C(o=-11!,f=-11!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.065) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -6.501 -2.968 4.686 1.00 0.00 N ATOM 144 CA TYR A 13 -5.343 -2.319 4.083 1.00 0.00 C ATOM 145 C TYR A 13 -4.115 -2.454 4.979 1.00 0.00 C ATOM 146 O TYR A 13 -3.954 -1.708 5.945 1.00 0.00 O ATOM 147 CB TYR A 13 -5.638 -0.841 3.822 1.00 0.00 C ATOM 148 CG TYR A 13 -6.617 -0.609 2.694 1.00 0.00 C ATOM 149 CD1 TYR A 13 -7.987 -0.714 2.904 1.00 0.00 C ATOM 150 CD2 TYR A 13 -6.173 -0.285 1.418 1.00 0.00 C ATOM 151 CE1 TYR A 13 -8.885 -0.503 1.876 1.00 0.00 C ATOM 152 CE2 TYR A 13 -7.064 -0.072 0.384 1.00 0.00 C ATOM 153 CZ TYR A 13 -8.419 -0.182 0.618 1.00 0.00 C ATOM 154 OH TYR A 13 -9.311 0.029 -0.408 1.00 0.00 O ATOM 0 HA TYR A 13 -5.134 -2.814 3.134 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.033 -0.392 4.733 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.704 -0.328 3.593 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.356 -0.965 3.888 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.113 -0.198 1.231 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.946 -0.589 2.056 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.702 0.179 -0.602 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.821 0.247 -1.228 1.00 0.00 H new ATOM 164 N GLU A 14 -3.253 -3.411 4.650 1.00 0.00 N ATOM 165 CA GLU A 14 -2.039 -3.644 5.425 1.00 0.00 C ATOM 166 C GLU A 14 -0.913 -2.725 4.960 1.00 0.00 C ATOM 167 O GLU A 14 -0.725 -2.511 3.762 1.00 0.00 O ATOM 168 CB GLU A 14 -1.603 -5.105 5.304 1.00 0.00 C ATOM 169 CG GLU A 14 -2.195 -6.007 6.374 1.00 0.00 C ATOM 170 CD GLU A 14 -1.331 -7.221 6.658 1.00 0.00 C ATOM 171 OE1 GLU A 14 -1.001 -7.950 5.699 1.00 0.00 O ATOM 172 OE2 GLU A 14 -0.985 -7.441 7.837 1.00 0.00 O ATOM 0 H GLU A 14 -3.372 -4.037 3.853 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.257 -3.423 6.470 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.892 -5.482 4.323 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.516 -5.157 5.358 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.326 -5.436 7.293 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.185 -6.336 6.059 1.00 0.00 H new ATOM 179 N CYS A 15 -0.165 -2.185 5.917 1.00 0.00 N ATOM 180 CA CYS A 15 0.943 -1.289 5.608 1.00 0.00 C ATOM 181 C CYS A 15 2.123 -2.063 5.029 1.00 0.00 C ATOM 182 O CYS A 15 2.737 -2.882 5.712 1.00 0.00 O ATOM 183 CB CYS A 15 1.381 -0.534 6.865 1.00 0.00 C ATOM 184 SG CYS A 15 2.647 0.741 6.563 1.00 0.00 S ATOM 0 H CYS A 15 -0.306 -2.353 6.913 1.00 0.00 H new ATOM 0 HA CYS A 15 0.601 -0.572 4.862 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.507 -0.064 7.316 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.768 -1.250 7.590 1.00 0.00 H new ATOM 0 HG CYS A 15 3.248 0.498 5.436 1.00 0.00 H new ATOM 189 N SER A 16 2.435 -1.797 3.764 1.00 0.00 N ATOM 190 CA SER A 16 3.539 -2.471 3.091 1.00 0.00 C ATOM 191 C SER A 16 4.871 -1.815 3.443 1.00 0.00 C ATOM 192 O SER A 16 5.737 -1.646 2.585 1.00 0.00 O ATOM 193 CB SER A 16 3.330 -2.447 1.576 1.00 0.00 C ATOM 194 OG SER A 16 2.569 -3.563 1.148 1.00 0.00 O ATOM 0 H SER A 16 1.939 -1.120 3.185 1.00 0.00 H new ATOM 0 HA SER A 16 3.563 -3.506 3.431 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.822 -1.526 1.290 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.297 -2.447 1.072 1.00 0.00 H new ATOM 0 HG SER A 16 2.448 -3.523 0.176 1.00 0.00 H new ATOM 200 N GLU A 17 5.026 -1.447 4.711 1.00 0.00 N ATOM 201 CA GLU A 17 6.251 -0.809 5.177 1.00 0.00 C ATOM 202 C GLU A 17 6.755 -1.468 6.458 1.00 0.00 C ATOM 203 O GLU A 17 7.949 -1.727 6.608 1.00 0.00 O ATOM 204 CB GLU A 17 6.016 0.684 5.416 1.00 0.00 C ATOM 205 CG GLU A 17 5.611 1.444 4.164 1.00 0.00 C ATOM 206 CD GLU A 17 6.802 1.996 3.405 1.00 0.00 C ATOM 207 OE1 GLU A 17 7.841 1.305 3.350 1.00 0.00 O ATOM 208 OE2 GLU A 17 6.696 3.117 2.867 1.00 0.00 O ATOM 0 H GLU A 17 4.318 -1.580 5.434 1.00 0.00 H new ATOM 0 HA GLU A 17 7.010 -0.930 4.404 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.239 0.805 6.171 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.926 1.126 5.821 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.043 0.782 3.510 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.949 2.265 4.440 1.00 0.00 H new ATOM 215 N CYS A 18 5.836 -1.735 7.380 1.00 0.00 N ATOM 216 CA CYS A 18 6.184 -2.362 8.649 1.00 0.00 C ATOM 217 C CYS A 18 5.471 -3.701 8.807 1.00 0.00 C ATOM 218 O CYS A 18 6.102 -4.724 9.073 1.00 0.00 O ATOM 219 CB CYS A 18 5.822 -1.438 9.814 1.00 0.00 C ATOM 220 SG CYS A 18 4.145 -0.735 9.712 1.00 0.00 S ATOM 0 H CYS A 18 4.843 -1.526 7.271 1.00 0.00 H new ATOM 0 HA CYS A 18 7.259 -2.540 8.656 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.915 -1.994 10.747 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.544 -0.623 9.855 1.00 0.00 H new ATOM 0 HG CYS A 18 3.933 -0.291 8.509 1.00 0.00 H new ATOM 225 N GLY A 19 4.152 -3.687 8.642 1.00 0.00 N ATOM 226 CA GLY A 19 3.375 -4.906 8.771 1.00 0.00 C ATOM 227 C GLY A 19 2.132 -4.716 9.617 1.00 0.00 C ATOM 228 O GLY A 19 1.791 -5.571 10.435 1.00 0.00 O ATOM 0 H GLY A 19 3.608 -2.853 8.421 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.086 -5.255 7.780 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.997 -5.684 9.214 1.00 0.00 H new ATOM 232 N LYS A 20 1.454 -3.590 9.423 1.00 0.00 N ATOM 233 CA LYS A 20 0.241 -3.288 10.175 1.00 0.00 C ATOM 234 C LYS A 20 -1.003 -3.581 9.342 1.00 0.00 C ATOM 235 O LYS A 20 -0.904 -3.968 8.178 1.00 0.00 O ATOM 236 CB LYS A 20 0.241 -1.822 10.613 1.00 0.00 C ATOM 237 CG LYS A 20 -0.526 -1.572 11.901 1.00 0.00 C ATOM 238 CD LYS A 20 0.054 -0.401 12.677 1.00 0.00 C ATOM 239 CE LYS A 20 -0.626 -0.237 14.027 1.00 0.00 C ATOM 240 NZ LYS A 20 -0.004 -1.098 15.070 1.00 0.00 N ATOM 0 H LYS A 20 1.724 -2.871 8.751 1.00 0.00 H new ATOM 0 HA LYS A 20 0.223 -3.925 11.059 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.271 -1.490 10.743 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.192 -1.214 9.818 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.573 -1.374 11.670 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.501 -2.468 12.520 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.123 -0.554 12.823 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.061 0.514 12.097 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.570 0.806 14.337 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.683 -0.486 13.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.496 -0.957 15.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.079 -2.096 14.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.999 -0.844 15.178 1.00 0.00 H new ATOM 254 N ALA A 21 -2.171 -3.392 9.946 1.00 0.00 N ATOM 255 CA ALA A 21 -3.434 -3.632 9.258 1.00 0.00 C ATOM 256 C ALA A 21 -4.485 -2.605 9.664 1.00 0.00 C ATOM 257 O ALA A 21 -4.623 -2.276 10.842 1.00 0.00 O ATOM 258 CB ALA A 21 -3.932 -5.041 9.546 1.00 0.00 C ATOM 0 H ALA A 21 -2.269 -3.074 10.910 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.260 -3.531 8.187 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.876 -5.207 9.026 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.195 -5.765 9.200 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.083 -5.161 10.619 1.00 0.00 H new ATOM 264 N PHE A 22 -5.222 -2.099 8.681 1.00 0.00 N ATOM 265 CA PHE A 22 -6.260 -1.107 8.936 1.00 0.00 C ATOM 266 C PHE A 22 -7.545 -1.460 8.193 1.00 0.00 C ATOM 267 O PHE A 22 -7.507 -2.028 7.101 1.00 0.00 O ATOM 268 CB PHE A 22 -5.780 0.284 8.514 1.00 0.00 C ATOM 269 CG PHE A 22 -4.481 0.688 9.150 1.00 0.00 C ATOM 270 CD1 PHE A 22 -4.465 1.332 10.377 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.274 0.423 8.521 1.00 0.00 C ATOM 272 CE1 PHE A 22 -3.271 1.705 10.965 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.078 0.794 9.105 1.00 0.00 C ATOM 274 CZ PHE A 22 -2.076 1.436 10.328 1.00 0.00 C ATOM 0 H PHE A 22 -5.120 -2.360 7.700 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.469 -1.104 10.006 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.667 0.307 7.430 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.545 1.017 8.771 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.397 1.545 10.880 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.269 -0.079 7.565 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.273 2.206 11.922 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.144 0.582 8.605 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.142 1.727 10.785 1.00 0.00 H new ATOM 284 N ILE A 23 -8.681 -1.122 8.794 1.00 0.00 N ATOM 285 CA ILE A 23 -9.977 -1.402 8.190 1.00 0.00 C ATOM 286 C ILE A 23 -10.236 -0.490 6.996 1.00 0.00 C ATOM 287 O ILE A 23 -10.858 -0.898 6.015 1.00 0.00 O ATOM 288 CB ILE A 23 -11.121 -1.234 9.208 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.468 -1.539 8.549 1.00 0.00 C ATOM 290 CG2 ILE A 23 -11.114 0.174 9.784 1.00 0.00 C ATOM 291 CD1 ILE A 23 -12.810 -3.013 8.528 1.00 0.00 C ATOM 0 H ILE A 23 -8.730 -0.654 9.699 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.951 -2.438 7.853 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.969 -1.940 10.024 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -13.253 -1.000 9.079 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.457 -1.162 7.526 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.928 0.278 10.502 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.163 0.358 10.285 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.246 0.897 8.979 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -13.778 -3.155 8.047 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -12.045 -3.556 7.973 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -12.854 -3.391 9.549 1.00 0.00 H new ATOM 303 N GLN A 24 -9.754 0.745 7.086 1.00 0.00 N ATOM 304 CA GLN A 24 -9.933 1.714 6.012 1.00 0.00 C ATOM 305 C GLN A 24 -8.589 2.133 5.426 1.00 0.00 C ATOM 306 O GLN A 24 -7.569 2.126 6.117 1.00 0.00 O ATOM 307 CB GLN A 24 -10.684 2.944 6.526 1.00 0.00 C ATOM 308 CG GLN A 24 -12.196 2.810 6.451 1.00 0.00 C ATOM 309 CD GLN A 24 -12.757 3.259 5.116 1.00 0.00 C ATOM 310 OE1 GLN A 24 -12.712 2.522 4.131 1.00 0.00 O ATOM 311 NE2 GLN A 24 -13.288 4.475 5.076 1.00 0.00 N ATOM 0 H GLN A 24 -9.237 1.098 7.891 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.520 1.241 5.225 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.395 3.129 7.561 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.376 3.815 5.948 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.474 1.771 6.626 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.649 3.400 7.248 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.304 5.052 5.917 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.680 4.832 4.205 1.00 0.00 H new ATOM 320 N LYS A 25 -8.593 2.496 4.148 1.00 0.00 N ATOM 321 CA LYS A 25 -7.374 2.918 3.468 1.00 0.00 C ATOM 322 C LYS A 25 -6.841 4.217 4.064 1.00 0.00 C ATOM 323 O LYS A 25 -5.707 4.274 4.539 1.00 0.00 O ATOM 324 CB LYS A 25 -7.637 3.101 1.972 1.00 0.00 C ATOM 325 CG LYS A 25 -6.467 3.709 1.218 1.00 0.00 C ATOM 326 CD LYS A 25 -5.296 2.745 1.135 1.00 0.00 C ATOM 327 CE LYS A 25 -4.087 3.392 0.477 1.00 0.00 C ATOM 328 NZ LYS A 25 -4.221 3.439 -1.005 1.00 0.00 N ATOM 0 H LYS A 25 -9.428 2.506 3.562 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.623 2.140 3.606 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.877 2.133 1.533 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.513 3.737 1.841 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.785 3.984 0.212 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.150 4.626 1.715 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.029 2.408 2.137 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.590 1.861 0.569 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.962 4.404 0.863 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.188 2.836 0.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.377 3.887 -1.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.315 2.472 -1.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.065 3.991 -1.260 1.00 0.00 H new ATOM 342 N SER A 26 -7.667 5.258 4.036 1.00 0.00 N ATOM 343 CA SER A 26 -7.278 6.558 4.571 1.00 0.00 C ATOM 344 C SER A 26 -6.556 6.401 5.906 1.00 0.00 C ATOM 345 O SER A 26 -5.475 6.956 6.111 1.00 0.00 O ATOM 346 CB SER A 26 -8.508 7.451 4.745 1.00 0.00 C ATOM 347 OG SER A 26 -8.979 7.919 3.494 1.00 0.00 O ATOM 0 H SER A 26 -8.610 5.227 3.648 1.00 0.00 H new ATOM 0 HA SER A 26 -6.596 7.026 3.861 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.298 6.894 5.249 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.259 8.299 5.383 1.00 0.00 H new ATOM 0 HG SER A 26 -9.766 8.486 3.632 1.00 0.00 H new ATOM 353 N THR A 27 -7.161 5.641 6.813 1.00 0.00 N ATOM 354 CA THR A 27 -6.578 5.411 8.129 1.00 0.00 C ATOM 355 C THR A 27 -5.123 4.970 8.017 1.00 0.00 C ATOM 356 O THR A 27 -4.254 5.474 8.730 1.00 0.00 O ATOM 357 CB THR A 27 -7.366 4.346 8.915 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.700 4.806 9.161 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.681 4.030 10.236 1.00 0.00 C ATOM 0 H THR A 27 -8.055 5.174 6.660 1.00 0.00 H new ATOM 0 HA THR A 27 -6.627 6.358 8.666 1.00 0.00 H new ATOM 0 HB THR A 27 -7.400 3.436 8.316 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.195 4.123 9.660 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.256 3.276 10.773 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.677 3.652 10.044 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.618 4.936 10.839 1.00 0.00 H new ATOM 367 N LEU A 28 -4.864 4.027 7.118 1.00 0.00 N ATOM 368 CA LEU A 28 -3.512 3.518 6.912 1.00 0.00 C ATOM 369 C LEU A 28 -2.571 4.636 6.473 1.00 0.00 C ATOM 370 O LEU A 28 -1.486 4.801 7.031 1.00 0.00 O ATOM 371 CB LEU A 28 -3.520 2.403 5.865 1.00 0.00 C ATOM 372 CG LEU A 28 -2.235 2.236 5.052 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.109 1.722 5.935 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.466 1.296 3.878 1.00 0.00 C ATOM 0 H LEU A 28 -5.571 3.599 6.520 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.153 3.116 7.859 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.732 1.460 6.369 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.342 2.587 5.174 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.946 3.211 4.660 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.203 1.609 5.340 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.927 2.431 6.742 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.389 0.757 6.356 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.542 1.189 3.310 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.779 0.320 4.249 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.243 1.705 3.232 1.00 0.00 H new ATOM 386 N SER A 29 -2.994 5.401 5.473 1.00 0.00 N ATOM 387 CA SER A 29 -2.188 6.503 4.959 1.00 0.00 C ATOM 388 C SER A 29 -1.690 7.388 6.096 1.00 0.00 C ATOM 389 O SER A 29 -0.528 7.793 6.119 1.00 0.00 O ATOM 390 CB SER A 29 -3.001 7.337 3.966 1.00 0.00 C ATOM 391 OG SER A 29 -2.218 8.383 3.419 1.00 0.00 O ATOM 0 H SER A 29 -3.890 5.279 5.002 1.00 0.00 H new ATOM 0 HA SER A 29 -1.324 6.081 4.446 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.370 6.697 3.164 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.874 7.755 4.467 1.00 0.00 H new ATOM 0 HG SER A 29 -2.759 8.900 2.787 1.00 0.00 H new ATOM 397 N MET A 30 -2.578 7.686 7.039 1.00 0.00 N ATOM 398 CA MET A 30 -2.229 8.523 8.181 1.00 0.00 C ATOM 399 C MET A 30 -1.098 7.894 8.990 1.00 0.00 C ATOM 400 O MET A 30 -0.279 8.598 9.582 1.00 0.00 O ATOM 401 CB MET A 30 -3.451 8.739 9.075 1.00 0.00 C ATOM 402 CG MET A 30 -4.669 9.253 8.324 1.00 0.00 C ATOM 403 SD MET A 30 -4.353 10.808 7.468 1.00 0.00 S ATOM 404 CE MET A 30 -5.634 11.847 8.168 1.00 0.00 C ATOM 0 H MET A 30 -3.545 7.360 7.035 1.00 0.00 H new ATOM 0 HA MET A 30 -1.890 9.487 7.803 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.705 7.798 9.563 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.194 9.447 9.863 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.988 8.503 7.600 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.492 9.390 9.025 1.00 0.00 H new ATOM 0 HE1 MET A 30 -5.569 12.846 7.736 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.611 11.419 7.946 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.502 11.910 9.248 1.00 0.00 H new ATOM 414 N HIS A 31 -1.059 6.566 9.012 1.00 0.00 N ATOM 415 CA HIS A 31 -0.029 5.843 9.748 1.00 0.00 C ATOM 416 C HIS A 31 1.269 5.782 8.948 1.00 0.00 C ATOM 417 O HIS A 31 2.340 6.104 9.460 1.00 0.00 O ATOM 418 CB HIS A 31 -0.505 4.428 10.078 1.00 0.00 C ATOM 419 CG HIS A 31 0.607 3.430 10.178 1.00 0.00 C ATOM 420 ND1 HIS A 31 1.036 2.899 11.376 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.378 2.864 9.220 1.00 0.00 C ATOM 422 CE1 HIS A 31 2.024 2.051 11.151 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.250 2.012 9.851 1.00 0.00 N ATOM 0 H HIS A 31 -1.729 5.968 8.528 1.00 0.00 H new ATOM 0 HA HIS A 31 0.162 6.380 10.677 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.050 4.448 11.022 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.207 4.102 9.311 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.318 3.048 8.158 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.556 1.486 11.902 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.958 1.441 9.390 1.00 0.00 H new ATOM 431 N GLN A 32 1.163 5.365 7.690 1.00 0.00 N ATOM 432 CA GLN A 32 2.329 5.260 6.820 1.00 0.00 C ATOM 433 C GLN A 32 3.275 6.437 7.033 1.00 0.00 C ATOM 434 O GLN A 32 4.476 6.334 6.783 1.00 0.00 O ATOM 435 CB GLN A 32 1.895 5.198 5.355 1.00 0.00 C ATOM 436 CG GLN A 32 1.232 3.884 4.972 1.00 0.00 C ATOM 437 CD GLN A 32 0.932 3.793 3.489 1.00 0.00 C ATOM 438 OE1 GLN A 32 0.038 4.471 2.982 1.00 0.00 O ATOM 439 NE2 GLN A 32 1.679 2.951 2.784 1.00 0.00 N ATOM 0 H GLN A 32 0.283 5.095 7.251 1.00 0.00 H new ATOM 0 HA GLN A 32 2.858 4.342 7.074 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.203 6.016 5.155 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.767 5.354 4.719 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.881 3.057 5.259 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.305 3.772 5.534 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.409 2.409 3.245 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.522 2.847 1.782 1.00 0.00 H new ATOM 448 N ARG A 33 2.725 7.555 7.496 1.00 0.00 N ATOM 449 CA ARG A 33 3.520 8.753 7.741 1.00 0.00 C ATOM 450 C ARG A 33 4.738 8.430 8.602 1.00 0.00 C ATOM 451 O ARG A 33 5.847 8.883 8.318 1.00 0.00 O ATOM 452 CB ARG A 33 2.668 9.824 8.424 1.00 0.00 C ATOM 453 CG ARG A 33 2.473 9.589 9.913 1.00 0.00 C ATOM 454 CD ARG A 33 1.743 10.751 10.569 1.00 0.00 C ATOM 455 NE ARG A 33 2.595 11.930 10.697 1.00 0.00 N ATOM 456 CZ ARG A 33 3.408 12.141 11.726 1.00 0.00 C ATOM 457 NH1 ARG A 33 3.479 11.257 12.711 1.00 0.00 N ATOM 458 NH2 ARG A 33 4.153 13.239 11.771 1.00 0.00 N ATOM 0 H ARG A 33 1.733 7.656 7.709 1.00 0.00 H new ATOM 0 HA ARG A 33 3.867 9.133 6.780 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.136 10.797 8.277 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.692 9.863 7.940 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.908 8.670 10.067 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.443 9.451 10.391 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.861 11.003 9.981 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.392 10.448 11.556 1.00 0.00 H new ATOM 0 HE ARG A 33 2.564 12.630 9.956 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.908 10.412 12.680 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.104 11.422 13.500 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.101 13.922 11.015 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.777 13.400 12.562 1.00 0.00 H new ATOM 472 N ILE A 34 4.522 7.647 9.653 1.00 0.00 N ATOM 473 CA ILE A 34 5.602 7.264 10.554 1.00 0.00 C ATOM 474 C ILE A 34 6.841 6.832 9.776 1.00 0.00 C ATOM 475 O ILE A 34 7.954 6.849 10.301 1.00 0.00 O ATOM 476 CB ILE A 34 5.174 6.120 11.492 1.00 0.00 C ATOM 477 CG1 ILE A 34 4.922 4.841 10.690 1.00 0.00 C ATOM 478 CG2 ILE A 34 3.931 6.514 12.275 1.00 0.00 C ATOM 479 CD1 ILE A 34 5.156 3.575 11.484 1.00 0.00 C ATOM 0 H ILE A 34 3.609 7.265 9.902 1.00 0.00 H new ATOM 0 HA ILE A 34 5.840 8.144 11.152 1.00 0.00 H new ATOM 0 HB ILE A 34 5.980 5.930 12.200 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.895 4.847 10.325 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.571 4.837 9.815 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.641 5.695 12.933 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.143 7.402 12.871 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.117 6.728 11.582 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.959 2.708 10.853 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.190 3.546 11.827 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.488 3.557 12.345 1.00 0.00 H new ATOM 491 N HIS A 35 6.639 6.446 8.520 1.00 0.00 N ATOM 492 CA HIS A 35 7.739 6.012 7.667 1.00 0.00 C ATOM 493 C HIS A 35 8.338 7.193 6.909 1.00 0.00 C ATOM 494 O HIS A 35 9.557 7.308 6.783 1.00 0.00 O ATOM 495 CB HIS A 35 7.258 4.948 6.680 1.00 0.00 C ATOM 496 CG HIS A 35 6.711 3.721 7.341 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.448 2.569 7.518 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.491 3.470 7.871 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.705 1.663 8.127 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.513 2.184 8.352 1.00 0.00 N ATOM 0 H HIS A 35 5.724 6.425 8.071 1.00 0.00 H new ATOM 0 HA HIS A 35 8.512 5.583 8.304 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.488 5.379 6.040 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.088 4.663 6.033 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.416 2.437 7.224 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.656 4.154 7.909 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.019 0.665 8.395 1.00 0.00 H new