USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 166 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 146:sc= -0.611 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= -0.966 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.56 K(o=-3.1,f=-5.2) USER MOD Set 2.1: A 26 SER OG : rot 180:sc=-0.000426 USER MOD Set 2.2: A 30 MET CE :methyl -167:sc= 0 (180deg=-0.0963) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -34:sc= 0.096 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -119:sc= -0.366 (180deg=-1.56!) USER MOD Single : A 27 THR OG1 : rot -170:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.422 X(o=-0.42,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -5.050 -6.395 -1.362 1.00 0.00 N ATOM 144 CA TYR A 13 -3.899 -5.872 -2.089 1.00 0.00 C ATOM 145 C TYR A 13 -2.744 -5.575 -1.138 1.00 0.00 C ATOM 146 O TYR A 13 -2.895 -4.822 -0.177 1.00 0.00 O ATOM 147 CB TYR A 13 -4.285 -4.604 -2.852 1.00 0.00 C ATOM 148 CG TYR A 13 -5.347 -4.831 -3.905 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.643 -5.183 -3.548 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.055 -4.691 -5.256 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.616 -5.392 -4.506 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.022 -4.896 -6.221 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.301 -5.247 -5.841 1.00 0.00 C ATOM 154 OH TYR A 13 -8.268 -5.452 -6.798 1.00 0.00 O ATOM 0 HA TYR A 13 -3.574 -6.631 -2.800 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.642 -3.858 -2.143 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.395 -4.191 -3.328 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.894 -5.295 -2.504 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.055 -4.417 -5.557 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.618 -5.667 -4.211 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.778 -4.782 -7.267 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.883 -5.309 -7.688 1.00 0.00 H new ATOM 164 N GLU A 14 -1.589 -6.172 -1.416 1.00 0.00 N ATOM 165 CA GLU A 14 -0.407 -5.972 -0.586 1.00 0.00 C ATOM 166 C GLU A 14 0.525 -4.935 -1.208 1.00 0.00 C ATOM 167 O GLU A 14 0.479 -4.686 -2.413 1.00 0.00 O ATOM 168 CB GLU A 14 0.339 -7.294 -0.394 1.00 0.00 C ATOM 169 CG GLU A 14 1.076 -7.390 0.931 1.00 0.00 C ATOM 170 CD GLU A 14 1.269 -8.822 1.389 1.00 0.00 C ATOM 171 OE1 GLU A 14 2.024 -9.562 0.724 1.00 0.00 O ATOM 172 OE2 GLU A 14 0.665 -9.204 2.413 1.00 0.00 O ATOM 0 H GLU A 14 -1.447 -6.798 -2.209 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.735 -5.604 0.386 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.373 -8.117 -0.465 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.053 -7.420 -1.208 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.049 -6.908 0.837 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.521 -6.841 1.692 1.00 0.00 H new ATOM 179 N CYS A 15 1.370 -4.334 -0.377 1.00 0.00 N ATOM 180 CA CYS A 15 2.312 -3.324 -0.842 1.00 0.00 C ATOM 181 C CYS A 15 3.641 -3.961 -1.239 1.00 0.00 C ATOM 182 O CYS A 15 4.364 -4.490 -0.395 1.00 0.00 O ATOM 183 CB CYS A 15 2.543 -2.272 0.245 1.00 0.00 C ATOM 184 SG CYS A 15 3.704 -0.952 -0.232 1.00 0.00 S ATOM 0 H CYS A 15 1.421 -4.529 0.623 1.00 0.00 H new ATOM 0 HA CYS A 15 1.884 -2.841 -1.720 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.586 -1.822 0.509 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.920 -2.767 1.140 1.00 0.00 H new ATOM 0 HG CYS A 15 3.334 0.169 0.312 1.00 0.00 H new ATOM 189 N SER A 16 3.955 -3.906 -2.529 1.00 0.00 N ATOM 190 CA SER A 16 5.195 -4.481 -3.039 1.00 0.00 C ATOM 191 C SER A 16 6.407 -3.773 -2.442 1.00 0.00 C ATOM 192 O SER A 16 7.546 -4.196 -2.641 1.00 0.00 O ATOM 193 CB SER A 16 5.235 -4.387 -4.565 1.00 0.00 C ATOM 194 OG SER A 16 6.239 -5.232 -5.102 1.00 0.00 O ATOM 0 H SER A 16 3.369 -3.469 -3.240 1.00 0.00 H new ATOM 0 HA SER A 16 5.228 -5.530 -2.746 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.264 -4.665 -4.975 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.425 -3.356 -4.864 1.00 0.00 H new ATOM 0 HG SER A 16 7.002 -5.265 -4.488 1.00 0.00 H new ATOM 200 N GLU A 17 6.153 -2.693 -1.710 1.00 0.00 N ATOM 201 CA GLU A 17 7.224 -1.926 -1.085 1.00 0.00 C ATOM 202 C GLU A 17 7.573 -2.495 0.287 1.00 0.00 C ATOM 203 O GLU A 17 8.714 -2.884 0.539 1.00 0.00 O ATOM 204 CB GLU A 17 6.818 -0.457 -0.951 1.00 0.00 C ATOM 205 CG GLU A 17 7.993 0.506 -0.986 1.00 0.00 C ATOM 206 CD GLU A 17 8.976 0.186 -2.096 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.527 -0.233 -3.183 1.00 0.00 O ATOM 208 OE2 GLU A 17 10.194 0.355 -1.877 1.00 0.00 O ATOM 0 H GLU A 17 5.216 -2.330 -1.535 1.00 0.00 H new ATOM 0 HA GLU A 17 8.105 -1.996 -1.723 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.128 -0.205 -1.757 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.277 -0.323 -0.014 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.621 1.522 -1.117 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.511 0.477 -0.027 1.00 0.00 H new ATOM 215 N CYS A 18 6.581 -2.542 1.171 1.00 0.00 N ATOM 216 CA CYS A 18 6.781 -3.062 2.518 1.00 0.00 C ATOM 217 C CYS A 18 6.152 -4.445 2.665 1.00 0.00 C ATOM 218 O CYS A 18 6.778 -5.372 3.177 1.00 0.00 O ATOM 219 CB CYS A 18 6.183 -2.105 3.551 1.00 0.00 C ATOM 220 SG CYS A 18 4.387 -1.854 3.380 1.00 0.00 S ATOM 0 H CYS A 18 5.631 -2.226 0.978 1.00 0.00 H new ATOM 0 HA CYS A 18 7.853 -3.149 2.692 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.392 -2.489 4.550 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.683 -1.140 3.469 1.00 0.00 H new ATOM 0 HG CYS A 18 4.110 -1.519 2.155 1.00 0.00 H new ATOM 225 N GLY A 19 4.908 -4.575 2.213 1.00 0.00 N ATOM 226 CA GLY A 19 4.215 -5.846 2.304 1.00 0.00 C ATOM 227 C GLY A 19 2.941 -5.755 3.119 1.00 0.00 C ATOM 228 O GLY A 19 2.470 -6.754 3.664 1.00 0.00 O ATOM 0 H GLY A 19 4.368 -3.822 1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.976 -6.199 1.301 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.878 -6.586 2.753 1.00 0.00 H new ATOM 232 N LYS A 20 2.380 -4.553 3.206 1.00 0.00 N ATOM 233 CA LYS A 20 1.152 -4.333 3.961 1.00 0.00 C ATOM 234 C LYS A 20 -0.073 -4.675 3.119 1.00 0.00 C ATOM 235 O LYS A 20 -0.207 -4.213 1.986 1.00 0.00 O ATOM 236 CB LYS A 20 1.072 -2.880 4.432 1.00 0.00 C ATOM 237 CG LYS A 20 0.249 -2.694 5.694 1.00 0.00 C ATOM 238 CD LYS A 20 0.316 -1.262 6.198 1.00 0.00 C ATOM 239 CE LYS A 20 -0.819 -0.956 7.164 1.00 0.00 C ATOM 240 NZ LYS A 20 -0.651 0.373 7.814 1.00 0.00 N ATOM 0 H LYS A 20 2.757 -3.716 2.762 1.00 0.00 H new ATOM 0 HA LYS A 20 1.167 -4.989 4.831 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.081 -2.508 4.608 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.643 -2.272 3.636 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.789 -2.963 5.496 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.611 -3.370 6.468 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.272 -1.094 6.694 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.271 -0.575 5.353 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.768 -0.981 6.629 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.864 -1.731 7.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.444 0.544 8.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.243 0.389 8.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.634 1.116 7.086 1.00 0.00 H new ATOM 254 N ALA A 21 -0.964 -5.485 3.680 1.00 0.00 N ATOM 255 CA ALA A 21 -2.179 -5.885 2.982 1.00 0.00 C ATOM 256 C ALA A 21 -3.327 -4.929 3.287 1.00 0.00 C ATOM 257 O ALA A 21 -3.472 -4.457 4.415 1.00 0.00 O ATOM 258 CB ALA A 21 -2.561 -7.309 3.360 1.00 0.00 C ATOM 0 H ALA A 21 -0.867 -5.877 4.617 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.982 -5.846 1.911 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.470 -7.594 2.831 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.753 -7.987 3.085 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.733 -7.366 4.435 1.00 0.00 H new ATOM 264 N PHE A 22 -4.141 -4.647 2.275 1.00 0.00 N ATOM 265 CA PHE A 22 -5.276 -3.745 2.435 1.00 0.00 C ATOM 266 C PHE A 22 -6.556 -4.381 1.900 1.00 0.00 C ATOM 267 O PHE A 22 -6.518 -5.426 1.252 1.00 0.00 O ATOM 268 CB PHE A 22 -5.010 -2.423 1.713 1.00 0.00 C ATOM 269 CG PHE A 22 -3.853 -1.652 2.281 1.00 0.00 C ATOM 270 CD1 PHE A 22 -4.035 -0.790 3.350 1.00 0.00 C ATOM 271 CD2 PHE A 22 -2.582 -1.788 1.745 1.00 0.00 C ATOM 272 CE1 PHE A 22 -2.973 -0.079 3.876 1.00 0.00 C ATOM 273 CE2 PHE A 22 -1.516 -1.080 2.266 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.711 -0.224 3.332 1.00 0.00 C ATOM 0 H PHE A 22 -4.036 -5.030 1.335 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.405 -3.550 3.500 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.819 -2.626 0.659 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.907 -1.805 1.761 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.020 -0.672 3.778 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.423 -2.455 0.911 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.129 0.589 4.710 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.531 -1.196 1.840 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.879 0.331 3.740 1.00 0.00 H new ATOM 284 N ALA A 23 -7.687 -3.742 2.177 1.00 0.00 N ATOM 285 CA ALA A 23 -8.979 -4.243 1.724 1.00 0.00 C ATOM 286 C ALA A 23 -9.310 -3.724 0.329 1.00 0.00 C ATOM 287 O ALA A 23 -9.750 -4.480 -0.537 1.00 0.00 O ATOM 288 CB ALA A 23 -10.072 -3.853 2.708 1.00 0.00 C ATOM 0 H ALA A 23 -7.735 -2.876 2.713 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.922 -5.330 1.675 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.031 -4.234 2.356 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.849 -4.278 3.687 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.120 -2.767 2.787 1.00 0.00 H new ATOM 294 N ARG A 24 -9.096 -2.429 0.118 1.00 0.00 N ATOM 295 CA ARG A 24 -9.374 -1.809 -1.171 1.00 0.00 C ATOM 296 C ARG A 24 -8.080 -1.517 -1.925 1.00 0.00 C ATOM 297 O ARG A 24 -6.997 -1.504 -1.339 1.00 0.00 O ATOM 298 CB ARG A 24 -10.168 -0.515 -0.979 1.00 0.00 C ATOM 299 CG ARG A 24 -11.338 -0.655 -0.019 1.00 0.00 C ATOM 300 CD ARG A 24 -10.937 -0.300 1.404 1.00 0.00 C ATOM 301 NE ARG A 24 -11.729 -1.027 2.393 1.00 0.00 N ATOM 302 CZ ARG A 24 -11.598 -0.862 3.705 1.00 0.00 C ATOM 303 NH1 ARG A 24 -10.711 0.001 4.182 1.00 0.00 N ATOM 304 NH2 ARG A 24 -12.355 -1.560 4.541 1.00 0.00 N ATOM 0 H ARG A 24 -8.731 -1.789 0.824 1.00 0.00 H new ATOM 0 HA ARG A 24 -9.968 -2.508 -1.760 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.498 0.261 -0.610 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.541 -0.181 -1.947 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.153 -0.007 -0.341 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.713 -1.678 -0.048 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.880 -0.524 1.550 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.059 0.772 1.558 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.420 -1.698 2.058 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.128 0.540 3.541 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.612 0.126 5.189 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.038 -2.224 4.177 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.254 -1.433 5.548 1.00 0.00 H new ATOM 318 N LYS A 25 -8.199 -1.283 -3.227 1.00 0.00 N ATOM 319 CA LYS A 25 -7.040 -0.991 -4.062 1.00 0.00 C ATOM 320 C LYS A 25 -6.517 0.417 -3.793 1.00 0.00 C ATOM 321 O LYS A 25 -5.319 0.616 -3.593 1.00 0.00 O ATOM 322 CB LYS A 25 -7.401 -1.138 -5.542 1.00 0.00 C ATOM 323 CG LYS A 25 -6.336 -0.603 -6.484 1.00 0.00 C ATOM 324 CD LYS A 25 -5.227 -1.619 -6.705 1.00 0.00 C ATOM 325 CE LYS A 25 -4.117 -1.464 -5.677 1.00 0.00 C ATOM 326 NZ LYS A 25 -2.826 -2.024 -6.167 1.00 0.00 N ATOM 0 H LYS A 25 -9.088 -1.290 -3.728 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.255 -1.705 -3.813 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.573 -2.192 -5.762 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.338 -0.615 -5.732 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.791 -0.345 -7.440 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.914 0.315 -6.074 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.639 -2.627 -6.649 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.816 -1.498 -7.707 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.988 -0.408 -5.438 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.404 -1.967 -4.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.520 -2.793 -5.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.952 -2.394 -7.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.104 -1.276 -6.175 1.00 0.00 H new ATOM 340 N SER A 26 -7.423 1.389 -3.788 1.00 0.00 N ATOM 341 CA SER A 26 -7.052 2.778 -3.545 1.00 0.00 C ATOM 342 C SER A 26 -6.375 2.931 -2.186 1.00 0.00 C ATOM 343 O SER A 26 -5.247 3.416 -2.092 1.00 0.00 O ATOM 344 CB SER A 26 -8.288 3.678 -3.615 1.00 0.00 C ATOM 345 OG SER A 26 -8.155 4.796 -2.754 1.00 0.00 O ATOM 0 H SER A 26 -8.419 1.240 -3.949 1.00 0.00 H new ATOM 0 HA SER A 26 -6.346 3.080 -4.319 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.435 4.020 -4.640 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.174 3.106 -3.339 1.00 0.00 H new ATOM 0 HG SER A 26 -8.957 5.356 -2.819 1.00 0.00 H new ATOM 351 N THR A 27 -7.072 2.512 -1.135 1.00 0.00 N ATOM 352 CA THR A 27 -6.540 2.602 0.220 1.00 0.00 C ATOM 353 C THR A 27 -5.039 2.336 0.240 1.00 0.00 C ATOM 354 O THR A 27 -4.294 2.983 0.977 1.00 0.00 O ATOM 355 CB THR A 27 -7.239 1.607 1.165 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.601 1.998 1.368 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.521 1.537 2.504 1.00 0.00 C ATOM 0 H THR A 27 -8.006 2.107 -1.195 1.00 0.00 H new ATOM 0 HA THR A 27 -6.731 3.617 0.568 1.00 0.00 H new ATOM 0 HB THR A 27 -7.210 0.620 0.703 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.993 1.459 2.086 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.033 0.828 3.155 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.493 1.210 2.349 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.522 2.523 2.969 1.00 0.00 H new ATOM 365 N LEU A 28 -4.601 1.381 -0.574 1.00 0.00 N ATOM 366 CA LEU A 28 -3.188 1.030 -0.650 1.00 0.00 C ATOM 367 C LEU A 28 -2.370 2.184 -1.222 1.00 0.00 C ATOM 368 O LEU A 28 -1.312 2.528 -0.696 1.00 0.00 O ATOM 369 CB LEU A 28 -2.998 -0.220 -1.510 1.00 0.00 C ATOM 370 CG LEU A 28 -1.597 -0.435 -2.083 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.568 -0.509 -0.965 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.555 -1.697 -2.933 1.00 0.00 C ATOM 0 H LEU A 28 -5.204 0.836 -1.190 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.835 0.825 0.361 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.261 -1.092 -0.911 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.705 -0.177 -2.339 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.352 0.416 -2.719 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.423 -0.662 -1.392 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.579 0.422 -0.398 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.810 -1.340 -0.302 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.550 -1.833 -3.332 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.822 -2.558 -2.320 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.263 -1.605 -3.756 1.00 0.00 H new ATOM 384 N ILE A 29 -2.869 2.777 -2.301 1.00 0.00 N ATOM 385 CA ILE A 29 -2.186 3.894 -2.942 1.00 0.00 C ATOM 386 C ILE A 29 -1.817 4.969 -1.926 1.00 0.00 C ATOM 387 O ILE A 29 -0.676 5.428 -1.880 1.00 0.00 O ATOM 388 CB ILE A 29 -3.054 4.525 -4.047 1.00 0.00 C ATOM 389 CG1 ILE A 29 -2.924 3.727 -5.346 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.656 5.977 -4.269 1.00 0.00 C ATOM 391 CD1 ILE A 29 -3.895 2.572 -5.446 1.00 0.00 C ATOM 0 H ILE A 29 -3.743 2.503 -2.750 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.277 3.493 -3.390 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.096 4.499 -3.729 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.081 4.397 -6.191 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.907 3.344 -5.427 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.278 6.409 -5.053 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.795 6.538 -3.345 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.609 6.026 -4.569 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.746 2.052 -6.392 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.724 1.881 -4.621 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.916 2.950 -5.397 1.00 0.00 H new ATOM 403 N MET A 30 -2.789 5.365 -1.111 1.00 0.00 N ATOM 404 CA MET A 30 -2.565 6.384 -0.092 1.00 0.00 C ATOM 405 C MET A 30 -1.414 5.989 0.827 1.00 0.00 C ATOM 406 O MET A 30 -0.568 6.816 1.169 1.00 0.00 O ATOM 407 CB MET A 30 -3.837 6.603 0.729 1.00 0.00 C ATOM 408 CG MET A 30 -5.100 6.670 -0.114 1.00 0.00 C ATOM 409 SD MET A 30 -4.945 7.801 -1.510 1.00 0.00 S ATOM 410 CE MET A 30 -5.963 6.974 -2.730 1.00 0.00 C ATOM 0 H MET A 30 -3.739 4.996 -1.136 1.00 0.00 H new ATOM 0 HA MET A 30 -2.302 7.314 -0.595 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.936 5.794 1.453 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.739 7.529 1.296 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.338 5.673 -0.484 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.934 6.985 0.513 1.00 0.00 H new ATOM 0 HE1 MET A 30 -5.788 7.417 -3.710 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.707 5.915 -2.759 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.014 7.086 -2.463 1.00 0.00 H new ATOM 420 N HIS A 31 -1.388 4.721 1.225 1.00 0.00 N ATOM 421 CA HIS A 31 -0.339 4.217 2.105 1.00 0.00 C ATOM 422 C HIS A 31 1.025 4.297 1.426 1.00 0.00 C ATOM 423 O HIS A 31 2.013 4.693 2.044 1.00 0.00 O ATOM 424 CB HIS A 31 -0.636 2.774 2.512 1.00 0.00 C ATOM 425 CG HIS A 31 0.594 1.964 2.785 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.093 1.758 4.053 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.425 1.305 1.943 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.179 1.009 3.980 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.402 0.720 2.710 1.00 0.00 N ATOM 0 H HIS A 31 -2.081 4.024 0.952 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.317 4.841 2.998 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.264 2.778 3.403 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.210 2.293 1.720 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.336 1.250 0.868 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.782 0.688 4.816 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.174 0.155 2.357 1.00 0.00 H new ATOM 437 N GLN A 32 1.070 3.918 0.153 1.00 0.00 N ATOM 438 CA GLN A 32 2.314 3.945 -0.608 1.00 0.00 C ATOM 439 C GLN A 32 3.018 5.289 -0.451 1.00 0.00 C ATOM 440 O GLN A 32 4.224 5.398 -0.672 1.00 0.00 O ATOM 441 CB GLN A 32 2.037 3.670 -2.087 1.00 0.00 C ATOM 442 CG GLN A 32 1.476 2.283 -2.353 1.00 0.00 C ATOM 443 CD GLN A 32 1.204 2.035 -3.824 1.00 0.00 C ATOM 444 OE1 GLN A 32 1.424 2.909 -4.663 1.00 0.00 O ATOM 445 NE2 GLN A 32 0.722 0.840 -4.144 1.00 0.00 N ATOM 0 H GLN A 32 0.260 3.589 -0.373 1.00 0.00 H new ATOM 0 HA GLN A 32 2.968 3.165 -0.217 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.335 4.415 -2.461 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.962 3.793 -2.650 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.179 1.535 -1.986 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.551 2.155 -1.790 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.555 0.146 -3.416 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.519 0.616 -5.118 1.00 0.00 H new ATOM 454 N ARG A 33 2.257 6.309 -0.069 1.00 0.00 N ATOM 455 CA ARG A 33 2.808 7.647 0.115 1.00 0.00 C ATOM 456 C ARG A 33 3.991 7.619 1.078 1.00 0.00 C ATOM 457 O ARG A 33 4.855 8.495 1.040 1.00 0.00 O ATOM 458 CB ARG A 33 1.731 8.597 0.640 1.00 0.00 C ATOM 459 CG ARG A 33 0.614 8.863 -0.356 1.00 0.00 C ATOM 460 CD ARG A 33 -0.585 9.517 0.312 1.00 0.00 C ATOM 461 NE ARG A 33 -0.349 10.930 0.598 1.00 0.00 N ATOM 462 CZ ARG A 33 -1.168 11.679 1.328 1.00 0.00 C ATOM 463 NH1 ARG A 33 -2.269 11.152 1.844 1.00 0.00 N ATOM 464 NH2 ARG A 33 -0.884 12.957 1.544 1.00 0.00 N ATOM 0 H ARG A 33 1.257 6.235 0.119 1.00 0.00 H new ATOM 0 HA ARG A 33 3.158 8.006 -0.853 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.302 8.179 1.551 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.196 9.544 0.913 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.983 9.507 -1.154 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.307 7.925 -0.819 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.458 9.419 -0.333 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.814 8.993 1.240 1.00 0.00 H new ATOM 0 HE ARG A 33 0.491 11.365 0.216 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.489 10.169 1.681 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.896 11.729 2.404 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.036 13.365 1.149 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.513 13.532 2.105 1.00 0.00 H new