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 170:sc= -1.54 USER MOD Set 1.2: A 18 CYS SG : rot -112:sc= 0.0196 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.715 K(o=-2.2,f=-4.1) 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 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 -130:sc= -0.766 USER MOD Single : A 30 MET CE :methyl -122:sc= -1.81 (180deg=-3.18!) USER MOD Single : A 32 GLN : amide:sc= -0.718 K(o=-0.72,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -5.290 -6.148 -1.409 1.00 0.00 N ATOM 144 CA TYR A 13 -4.055 -5.812 -2.108 1.00 0.00 C ATOM 145 C TYR A 13 -2.936 -5.502 -1.119 1.00 0.00 C ATOM 146 O TYR A 13 -3.138 -4.780 -0.143 1.00 0.00 O ATOM 147 CB TYR A 13 -4.278 -4.615 -3.034 1.00 0.00 C ATOM 148 CG TYR A 13 -5.477 -4.767 -3.942 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.766 -4.795 -3.425 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.321 -4.882 -5.319 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.865 -4.935 -4.251 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.414 -5.020 -6.152 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.684 -5.047 -5.614 1.00 0.00 C ATOM 154 OH TYR A 13 -8.775 -5.185 -6.440 1.00 0.00 O ATOM 0 HA TYR A 13 -3.759 -6.675 -2.705 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.402 -3.717 -2.429 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.387 -4.468 -3.644 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.912 -4.706 -2.359 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.328 -4.863 -5.744 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.860 -4.957 -3.832 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.275 -5.106 -7.220 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.475 -5.250 -7.371 1.00 0.00 H new ATOM 164 N GLU A 14 -1.755 -6.054 -1.380 1.00 0.00 N ATOM 165 CA GLU A 14 -0.603 -5.836 -0.513 1.00 0.00 C ATOM 166 C GLU A 14 0.391 -4.876 -1.159 1.00 0.00 C ATOM 167 O GLU A 14 0.383 -4.680 -2.375 1.00 0.00 O ATOM 168 CB GLU A 14 0.086 -7.167 -0.201 1.00 0.00 C ATOM 169 CG GLU A 14 0.749 -7.202 1.166 1.00 0.00 C ATOM 170 CD GLU A 14 1.056 -8.613 1.629 1.00 0.00 C ATOM 171 OE1 GLU A 14 0.104 -9.342 1.980 1.00 0.00 O ATOM 172 OE2 GLU A 14 2.247 -8.989 1.640 1.00 0.00 O ATOM 0 H GLU A 14 -1.571 -6.655 -2.184 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.959 -5.391 0.416 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.649 -7.970 -0.260 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.837 -7.366 -0.965 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.673 -6.625 1.132 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.098 -6.718 1.894 1.00 0.00 H new ATOM 179 N CYS A 15 1.247 -4.278 -0.337 1.00 0.00 N ATOM 180 CA CYS A 15 2.248 -3.337 -0.825 1.00 0.00 C ATOM 181 C CYS A 15 3.553 -4.054 -1.157 1.00 0.00 C ATOM 182 O CYS A 15 4.209 -4.611 -0.277 1.00 0.00 O ATOM 183 CB CYS A 15 2.503 -2.245 0.216 1.00 0.00 C ATOM 184 SG CYS A 15 3.707 -0.984 -0.310 1.00 0.00 S ATOM 0 H CYS A 15 1.267 -4.429 0.672 1.00 0.00 H new ATOM 0 HA CYS A 15 1.865 -2.878 -1.736 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.558 -1.754 0.451 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.858 -2.710 1.135 1.00 0.00 H new ATOM 0 HG CYS A 15 3.696 0.005 0.533 1.00 0.00 H new ATOM 189 N SER A 16 3.924 -4.035 -2.433 1.00 0.00 N ATOM 190 CA SER A 16 5.149 -4.686 -2.883 1.00 0.00 C ATOM 191 C SER A 16 6.377 -4.002 -2.290 1.00 0.00 C ATOM 192 O SER A 16 7.503 -4.467 -2.462 1.00 0.00 O ATOM 193 CB SER A 16 5.230 -4.669 -4.410 1.00 0.00 C ATOM 194 OG SER A 16 4.426 -5.690 -4.975 1.00 0.00 O ATOM 0 H SER A 16 3.394 -3.576 -3.174 1.00 0.00 H new ATOM 0 HA SER A 16 5.129 -5.720 -2.539 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.906 -3.698 -4.784 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.265 -4.802 -4.724 1.00 0.00 H new ATOM 0 HG SER A 16 4.494 -5.657 -5.952 1.00 0.00 H new ATOM 200 N GLU A 17 6.150 -2.894 -1.590 1.00 0.00 N ATOM 201 CA GLU A 17 7.237 -2.145 -0.972 1.00 0.00 C ATOM 202 C GLU A 17 7.585 -2.720 0.398 1.00 0.00 C ATOM 203 O GLU A 17 8.737 -3.064 0.666 1.00 0.00 O ATOM 204 CB GLU A 17 6.857 -0.669 -0.836 1.00 0.00 C ATOM 205 CG GLU A 17 8.053 0.260 -0.718 1.00 0.00 C ATOM 206 CD GLU A 17 9.201 -0.149 -1.622 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.946 -0.433 -2.811 1.00 0.00 O ATOM 208 OE2 GLU A 17 10.352 -0.186 -1.140 1.00 0.00 O ATOM 0 H GLU A 17 5.223 -2.496 -1.437 1.00 0.00 H new ATOM 0 HA GLU A 17 8.113 -2.230 -1.615 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.263 -0.374 -1.701 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.224 -0.545 0.042 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.745 1.276 -0.965 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.397 0.274 0.316 1.00 0.00 H new ATOM 215 N CYS A 18 6.581 -2.822 1.262 1.00 0.00 N ATOM 216 CA CYS A 18 6.778 -3.354 2.605 1.00 0.00 C ATOM 217 C CYS A 18 6.074 -4.698 2.766 1.00 0.00 C ATOM 218 O CYS A 18 6.648 -5.653 3.288 1.00 0.00 O ATOM 219 CB CYS A 18 6.257 -2.365 3.650 1.00 0.00 C ATOM 220 SG CYS A 18 4.504 -1.916 3.440 1.00 0.00 S ATOM 0 H CYS A 18 5.622 -2.543 1.056 1.00 0.00 H new ATOM 0 HA CYS A 18 7.847 -3.503 2.756 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.394 -2.795 4.642 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.861 -1.458 3.609 1.00 0.00 H new ATOM 0 HG CYS A 18 4.415 -0.666 3.095 1.00 0.00 H new ATOM 225 N GLY A 19 4.826 -4.765 2.312 1.00 0.00 N ATOM 226 CA GLY A 19 4.064 -5.996 2.415 1.00 0.00 C ATOM 227 C GLY A 19 2.760 -5.810 3.165 1.00 0.00 C ATOM 228 O GLY A 19 2.113 -6.783 3.552 1.00 0.00 O ATOM 0 H GLY A 19 4.329 -3.989 1.875 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.853 -6.374 1.415 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.666 -6.751 2.921 1.00 0.00 H new ATOM 232 N LYS A 20 2.373 -4.556 3.373 1.00 0.00 N ATOM 233 CA LYS A 20 1.138 -4.244 4.082 1.00 0.00 C ATOM 234 C LYS A 20 -0.080 -4.608 3.240 1.00 0.00 C ATOM 235 O LYS A 20 -0.189 -4.205 2.082 1.00 0.00 O ATOM 236 CB LYS A 20 1.095 -2.758 4.444 1.00 0.00 C ATOM 237 CG LYS A 20 0.033 -2.413 5.473 1.00 0.00 C ATOM 238 CD LYS A 20 0.438 -1.212 6.312 1.00 0.00 C ATOM 239 CE LYS A 20 -0.281 -1.200 7.652 1.00 0.00 C ATOM 240 NZ LYS A 20 -1.636 -0.589 7.549 1.00 0.00 N ATOM 0 H LYS A 20 2.897 -3.739 3.060 1.00 0.00 H new ATOM 0 HA LYS A 20 1.115 -4.836 4.997 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.071 -2.457 4.826 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.915 -2.177 3.539 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.910 -2.204 4.968 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.137 -3.271 6.123 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.515 -1.228 6.476 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.212 -0.294 5.769 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.370 -2.220 8.026 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.313 -0.645 8.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.093 -0.600 8.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.550 0.393 7.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.212 -1.133 6.875 1.00 0.00 H new ATOM 254 N ALA A 21 -0.995 -5.372 3.829 1.00 0.00 N ATOM 255 CA ALA A 21 -2.206 -5.787 3.133 1.00 0.00 C ATOM 256 C ALA A 21 -3.351 -4.815 3.396 1.00 0.00 C ATOM 257 O ALA A 21 -3.505 -4.307 4.508 1.00 0.00 O ATOM 258 CB ALA A 21 -2.600 -7.195 3.554 1.00 0.00 C ATOM 0 H ALA A 21 -0.920 -5.716 4.786 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.000 -5.783 2.063 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.506 -7.492 3.026 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.794 -7.887 3.309 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.782 -7.216 4.628 1.00 0.00 H new ATOM 264 N PHE A 22 -4.152 -4.558 2.367 1.00 0.00 N ATOM 265 CA PHE A 22 -5.282 -3.644 2.487 1.00 0.00 C ATOM 266 C PHE A 22 -6.546 -4.263 1.897 1.00 0.00 C ATOM 267 O PHE A 22 -6.482 -5.056 0.959 1.00 0.00 O ATOM 268 CB PHE A 22 -4.972 -2.321 1.783 1.00 0.00 C ATOM 269 CG PHE A 22 -3.725 -1.653 2.286 1.00 0.00 C ATOM 270 CD1 PHE A 22 -2.484 -1.995 1.774 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.793 -0.681 3.271 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.335 -1.382 2.236 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.647 -0.063 3.737 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.416 -0.414 3.217 1.00 0.00 C ATOM 0 H PHE A 22 -4.039 -4.970 1.441 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.452 -3.453 3.546 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.871 -2.503 0.713 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.816 -1.643 1.913 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.414 -2.750 1.005 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.753 -0.402 3.680 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.374 -1.660 1.830 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.714 0.692 4.506 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.519 0.068 3.577 1.00 0.00 H new ATOM 284 N ALA A 23 -7.694 -3.894 2.456 1.00 0.00 N ATOM 285 CA ALA A 23 -8.973 -4.410 1.986 1.00 0.00 C ATOM 286 C ALA A 23 -9.400 -3.725 0.692 1.00 0.00 C ATOM 287 O ALA A 23 -10.024 -4.342 -0.172 1.00 0.00 O ATOM 288 CB ALA A 23 -10.040 -4.232 3.056 1.00 0.00 C ATOM 0 H ALA A 23 -7.764 -3.239 3.235 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.853 -5.474 1.781 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.990 -4.622 2.691 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.747 -4.774 3.955 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.148 -3.173 3.289 1.00 0.00 H new ATOM 294 N ARG A 24 -9.060 -2.447 0.565 1.00 0.00 N ATOM 295 CA ARG A 24 -9.409 -1.678 -0.624 1.00 0.00 C ATOM 296 C ARG A 24 -8.166 -1.355 -1.448 1.00 0.00 C ATOM 297 O ARG A 24 -7.099 -1.078 -0.899 1.00 0.00 O ATOM 298 CB ARG A 24 -10.123 -0.384 -0.228 1.00 0.00 C ATOM 299 CG ARG A 24 -11.174 -0.574 0.853 1.00 0.00 C ATOM 300 CD ARG A 24 -10.595 -0.343 2.240 1.00 0.00 C ATOM 301 NE ARG A 24 -11.450 -0.893 3.288 1.00 0.00 N ATOM 302 CZ ARG A 24 -12.563 -0.306 3.712 1.00 0.00 C ATOM 303 NH1 ARG A 24 -12.955 0.843 3.180 1.00 0.00 N ATOM 304 NH2 ARG A 24 -13.288 -0.869 4.671 1.00 0.00 N ATOM 0 H ARG A 24 -8.543 -1.922 1.270 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.080 -2.283 -1.234 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.383 0.337 0.119 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.596 0.045 -1.111 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.001 0.116 0.683 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.583 -1.583 0.791 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.607 -0.800 2.301 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.463 0.726 2.404 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.177 -1.777 3.718 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.401 1.279 2.443 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.810 1.291 3.508 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.990 -1.753 5.083 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.143 -0.417 4.996 1.00 0.00 H new ATOM 318 N LYS A 25 -8.311 -1.393 -2.768 1.00 0.00 N ATOM 319 CA LYS A 25 -7.202 -1.104 -3.669 1.00 0.00 C ATOM 320 C LYS A 25 -6.660 0.302 -3.430 1.00 0.00 C ATOM 321 O LYS A 25 -5.469 0.483 -3.176 1.00 0.00 O ATOM 322 CB LYS A 25 -7.649 -1.249 -5.125 1.00 0.00 C ATOM 323 CG LYS A 25 -6.620 -0.760 -6.129 1.00 0.00 C ATOM 324 CD LYS A 25 -5.675 -1.875 -6.546 1.00 0.00 C ATOM 325 CE LYS A 25 -4.357 -1.322 -7.067 1.00 0.00 C ATOM 326 NZ LYS A 25 -4.456 -0.902 -8.493 1.00 0.00 N ATOM 0 H LYS A 25 -9.187 -1.621 -3.238 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.406 -1.821 -3.467 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.870 -2.297 -5.326 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.576 -0.694 -5.268 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.128 -0.364 -7.008 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.048 0.060 -5.695 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.485 -2.530 -5.696 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.146 -2.483 -7.318 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.054 -0.470 -6.458 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.580 -2.079 -6.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.538 -0.531 -8.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.720 -1.720 -9.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.180 -0.161 -8.587 1.00 0.00 H new ATOM 340 N SER A 26 -7.541 1.293 -3.512 1.00 0.00 N ATOM 341 CA SER A 26 -7.150 2.683 -3.308 1.00 0.00 C ATOM 342 C SER A 26 -6.371 2.842 -2.005 1.00 0.00 C ATOM 343 O SER A 26 -5.271 3.395 -1.989 1.00 0.00 O ATOM 344 CB SER A 26 -8.385 3.585 -3.290 1.00 0.00 C ATOM 345 OG SER A 26 -8.900 3.771 -4.597 1.00 0.00 O ATOM 0 H SER A 26 -8.531 1.159 -3.718 1.00 0.00 H new ATOM 0 HA SER A 26 -6.505 2.979 -4.136 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.152 3.144 -2.653 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.127 4.551 -2.856 1.00 0.00 H new ATOM 0 HG SER A 26 -9.690 4.350 -4.558 1.00 0.00 H new ATOM 351 N THR A 27 -6.951 2.354 -0.913 1.00 0.00 N ATOM 352 CA THR A 27 -6.314 2.442 0.395 1.00 0.00 C ATOM 353 C THR A 27 -4.814 2.189 0.294 1.00 0.00 C ATOM 354 O THR A 27 -4.007 2.966 0.807 1.00 0.00 O ATOM 355 CB THR A 27 -6.926 1.436 1.387 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.315 1.725 1.584 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.199 1.482 2.722 1.00 0.00 C ATOM 0 H THR A 27 -7.861 1.894 -0.909 1.00 0.00 H new ATOM 0 HA THR A 27 -6.486 3.454 0.762 1.00 0.00 H new ATOM 0 HB THR A 27 -6.820 0.436 0.968 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.508 1.762 2.544 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.649 0.763 3.406 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.148 1.233 2.573 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.278 2.484 3.145 1.00 0.00 H new ATOM 365 N LEU A 28 -4.446 1.099 -0.371 1.00 0.00 N ATOM 366 CA LEU A 28 -3.041 0.745 -0.540 1.00 0.00 C ATOM 367 C LEU A 28 -2.251 1.911 -1.125 1.00 0.00 C ATOM 368 O LEU A 28 -1.199 2.284 -0.605 1.00 0.00 O ATOM 369 CB LEU A 28 -2.910 -0.480 -1.447 1.00 0.00 C ATOM 370 CG LEU A 28 -1.518 -0.743 -2.023 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.481 -0.798 -0.912 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.509 -2.035 -2.828 1.00 0.00 C ATOM 0 H LEU A 28 -5.100 0.446 -0.802 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.631 0.509 0.442 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.220 -1.360 -0.883 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.609 -0.370 -2.276 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.261 0.080 -2.690 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.503 -0.986 -1.342 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.468 0.152 -0.379 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.733 -1.600 -0.218 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.511 -2.206 -3.230 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.788 -2.868 -2.182 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.222 -1.957 -3.649 1.00 0.00 H new ATOM 384 N ILE A 29 -2.766 2.484 -2.208 1.00 0.00 N ATOM 385 CA ILE A 29 -2.111 3.610 -2.861 1.00 0.00 C ATOM 386 C ILE A 29 -1.770 4.706 -1.856 1.00 0.00 C ATOM 387 O ILE A 29 -0.613 5.106 -1.728 1.00 0.00 O ATOM 388 CB ILE A 29 -2.993 4.207 -3.973 1.00 0.00 C ATOM 389 CG1 ILE A 29 -2.970 3.307 -5.210 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.524 5.611 -4.325 1.00 0.00 C ATOM 391 CD1 ILE A 29 -3.650 1.972 -4.999 1.00 0.00 C ATOM 0 H ILE A 29 -3.635 2.187 -2.651 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.192 3.226 -3.304 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.019 4.268 -3.609 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.456 3.826 -6.036 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.935 3.136 -5.505 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.157 6.019 -5.112 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.586 6.247 -3.442 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.492 5.573 -4.673 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.595 1.387 -5.917 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.150 1.432 -4.194 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.695 2.134 -4.733 1.00 0.00 H new ATOM 403 N MET A 30 -2.784 5.184 -1.143 1.00 0.00 N ATOM 404 CA MET A 30 -2.591 6.231 -0.147 1.00 0.00 C ATOM 405 C MET A 30 -1.428 5.891 0.781 1.00 0.00 C ATOM 406 O MET A 30 -0.721 6.779 1.257 1.00 0.00 O ATOM 407 CB MET A 30 -3.869 6.430 0.670 1.00 0.00 C ATOM 408 CG MET A 30 -5.133 6.446 -0.174 1.00 0.00 C ATOM 409 SD MET A 30 -4.955 7.431 -1.673 1.00 0.00 S ATOM 410 CE MET A 30 -5.791 6.388 -2.865 1.00 0.00 C ATOM 0 H MET A 30 -3.748 4.863 -1.236 1.00 0.00 H new ATOM 0 HA MET A 30 -2.356 7.157 -0.671 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.946 5.633 1.409 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.797 7.369 1.219 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.397 5.424 -0.445 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.957 6.841 0.420 1.00 0.00 H new ATOM 0 HE1 MET A 30 -5.105 6.137 -3.674 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.126 5.473 -2.376 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.652 6.918 -3.271 1.00 0.00 H new ATOM 420 N HIS A 31 -1.237 4.600 1.034 1.00 0.00 N ATOM 421 CA HIS A 31 -0.160 4.143 1.905 1.00 0.00 C ATOM 422 C HIS A 31 1.186 4.221 1.190 1.00 0.00 C ATOM 423 O HIS A 31 2.173 4.688 1.758 1.00 0.00 O ATOM 424 CB HIS A 31 -0.423 2.710 2.367 1.00 0.00 C ATOM 425 CG HIS A 31 0.825 1.937 2.663 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.368 1.838 3.926 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.637 1.222 1.849 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.461 1.097 3.877 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.646 0.711 2.628 1.00 0.00 N ATOM 0 H HIS A 31 -1.814 3.852 0.648 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.127 4.797 2.776 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.046 2.734 3.261 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.990 2.187 1.597 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.986 2.270 4.767 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.514 1.080 0.785 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.095 0.849 4.716 1.00 0.00 H new ATOM 437 N GLN A 32 1.217 3.759 -0.056 1.00 0.00 N ATOM 438 CA GLN A 32 2.442 3.775 -0.846 1.00 0.00 C ATOM 439 C GLN A 32 3.049 5.174 -0.881 1.00 0.00 C ATOM 440 O GLN A 32 4.242 5.337 -1.135 1.00 0.00 O ATOM 441 CB GLN A 32 2.162 3.292 -2.270 1.00 0.00 C ATOM 442 CG GLN A 32 1.610 1.877 -2.335 1.00 0.00 C ATOM 443 CD GLN A 32 1.236 1.461 -3.743 1.00 0.00 C ATOM 444 OE1 GLN A 32 0.480 2.151 -4.427 1.00 0.00 O ATOM 445 NE2 GLN A 32 1.766 0.326 -4.186 1.00 0.00 N ATOM 0 H GLN A 32 0.408 3.369 -0.540 1.00 0.00 H new ATOM 0 HA GLN A 32 3.157 3.100 -0.375 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.453 3.972 -2.742 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.084 3.340 -2.849 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.352 1.183 -1.940 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.732 1.804 -1.693 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.388 -0.215 -3.585 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.551 -0.004 -5.127 1.00 0.00 H new ATOM 454 N ARG A 33 2.219 6.180 -0.624 1.00 0.00 N ATOM 455 CA ARG A 33 2.674 7.565 -0.628 1.00 0.00 C ATOM 456 C ARG A 33 3.740 7.791 0.439 1.00 0.00 C ATOM 457 O ARG A 33 4.500 8.758 0.377 1.00 0.00 O ATOM 458 CB ARG A 33 1.495 8.512 -0.394 1.00 0.00 C ATOM 459 CG ARG A 33 0.248 8.138 -1.180 1.00 0.00 C ATOM 460 CD ARG A 33 -0.842 9.187 -1.027 1.00 0.00 C ATOM 461 NE ARG A 33 -1.160 9.445 0.375 1.00 0.00 N ATOM 462 CZ ARG A 33 -2.306 9.980 0.782 1.00 0.00 C ATOM 463 NH1 ARG A 33 -3.238 10.311 -0.102 1.00 0.00 N ATOM 464 NH2 ARG A 33 -2.523 10.184 2.075 1.00 0.00 N ATOM 0 H ARG A 33 1.229 6.062 -0.411 1.00 0.00 H new ATOM 0 HA ARG A 33 3.112 7.774 -1.604 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.254 8.523 0.669 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.794 9.525 -0.664 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.501 8.026 -2.234 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.124 7.173 -0.837 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.522 10.114 -1.503 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.740 8.855 -1.547 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.464 9.201 1.080 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.076 10.155 -1.097 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.117 10.722 0.213 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.809 9.930 2.758 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.403 10.595 2.386 1.00 0.00 H new