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 12:sc= -0.262 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= 0.0247 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.17 K(o=-1.4,f=-3.7) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -11:sc= 0.63! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -133:sc= 0 (180deg=-0.691) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.118 USER MOD Single : A 30 MET CE :methyl 138:sc= -0.552 (180deg=-1.58) USER MOD Single : A 32 GLN : amide:sc= -0.192 K(o=-0.19,f=-0.83) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -5.088 -6.350 -1.446 1.00 0.00 N ATOM 144 CA TYR A 13 -3.928 -5.869 -2.189 1.00 0.00 C ATOM 145 C TYR A 13 -2.771 -5.553 -1.247 1.00 0.00 C ATOM 146 O TYR A 13 -2.909 -4.749 -0.325 1.00 0.00 O ATOM 147 CB TYR A 13 -4.295 -4.626 -3.000 1.00 0.00 C ATOM 148 CG TYR A 13 -5.384 -4.868 -4.020 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.683 -5.162 -3.623 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.115 -4.801 -5.382 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.681 -5.385 -4.552 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.107 -5.021 -6.318 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.388 -5.313 -5.898 1.00 0.00 C ATOM 154 OH TYR A 13 -8.380 -5.532 -6.826 1.00 0.00 O ATOM 0 HA TYR A 13 -3.612 -6.658 -2.871 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.616 -3.839 -2.318 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.405 -4.260 -3.511 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.916 -5.217 -2.570 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.113 -4.573 -5.714 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.685 -5.614 -4.226 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.881 -4.965 -7.373 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.009 -5.443 -7.729 1.00 0.00 H new ATOM 164 N GLU A 14 -1.630 -6.191 -1.486 1.00 0.00 N ATOM 165 CA GLU A 14 -0.448 -5.978 -0.659 1.00 0.00 C ATOM 166 C GLU A 14 0.460 -4.914 -1.271 1.00 0.00 C ATOM 167 O GLU A 14 0.384 -4.630 -2.467 1.00 0.00 O ATOM 168 CB GLU A 14 0.326 -7.287 -0.489 1.00 0.00 C ATOM 169 CG GLU A 14 1.099 -7.371 0.816 1.00 0.00 C ATOM 170 CD GLU A 14 1.290 -8.799 1.290 1.00 0.00 C ATOM 171 OE1 GLU A 14 1.407 -9.699 0.432 1.00 0.00 O ATOM 172 OE2 GLU A 14 1.323 -9.016 2.519 1.00 0.00 O ATOM 0 H GLU A 14 -1.499 -6.859 -2.245 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.779 -5.630 0.319 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.373 -8.122 -0.542 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.021 -7.399 -1.321 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.074 -6.901 0.687 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.571 -6.805 1.584 1.00 0.00 H new ATOM 179 N CYS A 15 1.318 -4.330 -0.443 1.00 0.00 N ATOM 180 CA CYS A 15 2.240 -3.297 -0.900 1.00 0.00 C ATOM 181 C CYS A 15 3.571 -3.907 -1.328 1.00 0.00 C ATOM 182 O CYS A 15 4.288 -4.493 -0.517 1.00 0.00 O ATOM 183 CB CYS A 15 2.472 -2.265 0.206 1.00 0.00 C ATOM 184 SG CYS A 15 3.529 -0.867 -0.291 1.00 0.00 S ATOM 0 H CYS A 15 1.395 -4.554 0.549 1.00 0.00 H new ATOM 0 HA CYS A 15 1.793 -2.802 -1.762 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.508 -1.878 0.535 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.925 -2.763 1.063 1.00 0.00 H new ATOM 0 HG CYS A 15 3.688 -0.881 -1.581 1.00 0.00 H new ATOM 189 N SER A 16 3.896 -3.766 -2.610 1.00 0.00 N ATOM 190 CA SER A 16 5.139 -4.306 -3.148 1.00 0.00 C ATOM 191 C SER A 16 6.347 -3.608 -2.530 1.00 0.00 C ATOM 192 O SER A 16 7.488 -4.013 -2.747 1.00 0.00 O ATOM 193 CB SER A 16 5.170 -4.152 -4.669 1.00 0.00 C ATOM 194 OG SER A 16 6.453 -4.459 -5.187 1.00 0.00 O ATOM 0 H SER A 16 3.315 -3.282 -3.295 1.00 0.00 H new ATOM 0 HA SER A 16 5.185 -5.365 -2.896 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.426 -4.809 -5.119 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.900 -3.131 -4.940 1.00 0.00 H new ATOM 0 HG SER A 16 7.094 -4.536 -4.449 1.00 0.00 H new ATOM 200 N GLU A 17 6.085 -2.556 -1.759 1.00 0.00 N ATOM 201 CA GLU A 17 7.151 -1.801 -1.111 1.00 0.00 C ATOM 202 C GLU A 17 7.515 -2.421 0.235 1.00 0.00 C ATOM 203 O GLU A 17 8.672 -2.764 0.481 1.00 0.00 O ATOM 204 CB GLU A 17 6.727 -0.344 -0.916 1.00 0.00 C ATOM 205 CG GLU A 17 7.890 0.634 -0.928 1.00 0.00 C ATOM 206 CD GLU A 17 8.846 0.390 -2.079 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.387 0.382 -3.240 1.00 0.00 O ATOM 208 OE2 GLU A 17 10.054 0.206 -1.819 1.00 0.00 O ATOM 0 H GLU A 17 5.145 -2.208 -1.569 1.00 0.00 H new ATOM 0 HA GLU A 17 8.029 -1.833 -1.756 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.025 -0.070 -1.703 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.196 -0.252 0.031 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.504 1.651 -0.991 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.434 0.557 0.014 1.00 0.00 H new ATOM 215 N CYS A 18 6.519 -2.561 1.104 1.00 0.00 N ATOM 216 CA CYS A 18 6.732 -3.137 2.426 1.00 0.00 C ATOM 217 C CYS A 18 6.078 -4.512 2.532 1.00 0.00 C ATOM 218 O CYS A 18 6.681 -5.462 3.029 1.00 0.00 O ATOM 219 CB CYS A 18 6.173 -2.210 3.506 1.00 0.00 C ATOM 220 SG CYS A 18 4.398 -1.843 3.326 1.00 0.00 S ATOM 0 H CYS A 18 5.556 -2.283 0.916 1.00 0.00 H new ATOM 0 HA CYS A 18 7.806 -3.252 2.576 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.342 -2.664 4.482 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.730 -1.273 3.490 1.00 0.00 H new ATOM 0 HG CYS A 18 4.160 -1.435 2.115 1.00 0.00 H new ATOM 225 N GLY A 19 4.839 -4.609 2.060 1.00 0.00 N ATOM 226 CA GLY A 19 4.123 -5.871 2.110 1.00 0.00 C ATOM 227 C GLY A 19 2.849 -5.782 2.926 1.00 0.00 C ATOM 228 O GLY A 19 2.324 -6.796 3.386 1.00 0.00 O ATOM 0 H GLY A 19 4.318 -3.837 1.644 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.880 -6.188 1.096 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.771 -6.637 2.536 1.00 0.00 H new ATOM 232 N LYS A 20 2.349 -4.564 3.109 1.00 0.00 N ATOM 233 CA LYS A 20 1.128 -4.345 3.875 1.00 0.00 C ATOM 234 C LYS A 20 -0.104 -4.713 3.054 1.00 0.00 C ATOM 235 O LYS A 20 -0.280 -4.233 1.935 1.00 0.00 O ATOM 236 CB LYS A 20 1.038 -2.884 4.323 1.00 0.00 C ATOM 237 CG LYS A 20 -0.078 -2.621 5.320 1.00 0.00 C ATOM 238 CD LYS A 20 0.206 -1.389 6.162 1.00 0.00 C ATOM 239 CE LYS A 20 -0.504 -1.457 7.506 1.00 0.00 C ATOM 240 NZ LYS A 20 -1.872 -0.873 7.440 1.00 0.00 N ATOM 0 H LYS A 20 2.771 -3.713 2.737 1.00 0.00 H new ATOM 0 HA LYS A 20 1.161 -4.988 4.755 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.988 -2.590 4.768 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.888 -2.253 3.447 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.020 -2.489 4.787 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.198 -3.488 5.970 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.280 -1.295 6.321 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.116 -0.497 5.624 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.568 -2.495 7.831 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.083 -0.924 8.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.323 -0.938 8.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.810 0.125 7.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.440 -1.397 6.744 1.00 0.00 H new ATOM 254 N ALA A 21 -0.953 -5.565 3.618 1.00 0.00 N ATOM 255 CA ALA A 21 -2.169 -5.994 2.939 1.00 0.00 C ATOM 256 C ALA A 21 -3.335 -5.066 3.264 1.00 0.00 C ATOM 257 O ALA A 21 -3.576 -4.738 4.426 1.00 0.00 O ATOM 258 CB ALA A 21 -2.510 -7.426 3.321 1.00 0.00 C ATOM 0 H ALA A 21 -0.821 -5.972 4.544 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.991 -5.949 1.865 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.421 -7.733 2.806 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.691 -8.084 3.033 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.664 -7.488 4.398 1.00 0.00 H new ATOM 264 N PHE A 22 -4.056 -4.645 2.230 1.00 0.00 N ATOM 265 CA PHE A 22 -5.196 -3.753 2.406 1.00 0.00 C ATOM 266 C PHE A 22 -6.477 -4.399 1.887 1.00 0.00 C ATOM 267 O PHE A 22 -6.439 -5.443 1.236 1.00 0.00 O ATOM 268 CB PHE A 22 -4.950 -2.428 1.681 1.00 0.00 C ATOM 269 CG PHE A 22 -3.789 -1.651 2.231 1.00 0.00 C ATOM 270 CD1 PHE A 22 -2.506 -1.864 1.750 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.979 -0.707 3.227 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.436 -1.151 2.255 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.911 0.010 3.735 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.638 -0.212 3.247 1.00 0.00 C ATOM 0 H PHE A 22 -3.871 -4.907 1.262 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.313 -3.560 3.472 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.775 -2.628 0.624 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.850 -1.816 1.745 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.342 -2.595 0.972 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.973 -0.529 3.611 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.441 -1.328 1.874 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.072 0.742 4.512 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.802 0.348 3.641 1.00 0.00 H new ATOM 284 N ALA A 23 -7.611 -3.771 2.181 1.00 0.00 N ATOM 285 CA ALA A 23 -8.904 -4.283 1.744 1.00 0.00 C ATOM 286 C ALA A 23 -9.258 -3.766 0.353 1.00 0.00 C ATOM 287 O ALA A 23 -9.684 -4.529 -0.513 1.00 0.00 O ATOM 288 CB ALA A 23 -9.987 -3.903 2.742 1.00 0.00 C ATOM 0 H ALA A 23 -7.660 -2.907 2.720 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.838 -5.370 1.693 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.947 -4.292 2.403 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.748 -4.327 3.717 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.043 -2.817 2.822 1.00 0.00 H new ATOM 294 N ARG A 24 -9.078 -2.465 0.148 1.00 0.00 N ATOM 295 CA ARG A 24 -9.380 -1.846 -1.137 1.00 0.00 C ATOM 296 C ARG A 24 -8.107 -1.630 -1.949 1.00 0.00 C ATOM 297 O ARG A 24 -6.999 -1.839 -1.455 1.00 0.00 O ATOM 298 CB ARG A 24 -10.097 -0.511 -0.928 1.00 0.00 C ATOM 299 CG ARG A 24 -10.899 -0.446 0.362 1.00 0.00 C ATOM 300 CD ARG A 24 -11.442 0.953 0.610 1.00 0.00 C ATOM 301 NE ARG A 24 -12.776 1.131 0.042 1.00 0.00 N ATOM 302 CZ ARG A 24 -13.325 2.319 -0.186 1.00 0.00 C ATOM 303 NH1 ARG A 24 -12.657 3.427 0.102 1.00 0.00 N ATOM 304 NH2 ARG A 24 -14.543 2.399 -0.706 1.00 0.00 N ATOM 0 H ARG A 24 -8.725 -1.820 0.855 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.034 -2.519 -1.691 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.360 0.292 -0.928 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.765 -0.331 -1.771 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.725 -1.155 0.314 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.269 -0.747 1.199 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.476 1.144 1.683 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.763 1.687 0.177 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.315 0.298 -0.192 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.719 3.369 0.499 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.080 4.338 -0.074 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.058 1.548 -0.931 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.964 3.311 -0.881 1.00 0.00 H new ATOM 318 N LYS A 25 -8.272 -1.210 -3.199 1.00 0.00 N ATOM 319 CA LYS A 25 -7.138 -0.964 -4.081 1.00 0.00 C ATOM 320 C LYS A 25 -6.560 0.429 -3.848 1.00 0.00 C ATOM 321 O LYS A 25 -5.366 0.580 -3.591 1.00 0.00 O ATOM 322 CB LYS A 25 -7.560 -1.114 -5.544 1.00 0.00 C ATOM 323 CG LYS A 25 -6.514 -0.628 -6.532 1.00 0.00 C ATOM 324 CD LYS A 25 -5.452 -1.685 -6.784 1.00 0.00 C ATOM 325 CE LYS A 25 -4.319 -1.588 -5.774 1.00 0.00 C ATOM 326 NZ LYS A 25 -3.039 -2.116 -6.323 1.00 0.00 N ATOM 0 H LYS A 25 -9.182 -1.033 -3.624 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.368 -1.701 -3.855 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.778 -2.163 -5.745 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.485 -0.560 -5.705 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.996 -0.364 -7.473 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.044 0.278 -6.149 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.904 -2.676 -6.732 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.053 -1.569 -7.792 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.185 -0.548 -5.477 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.585 -2.144 -4.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.599 -2.751 -5.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.228 -2.642 -7.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.395 -1.325 -6.525 1.00 0.00 H new ATOM 340 N SER A 26 -7.415 1.442 -3.939 1.00 0.00 N ATOM 341 CA SER A 26 -6.988 2.822 -3.741 1.00 0.00 C ATOM 342 C SER A 26 -6.367 3.006 -2.360 1.00 0.00 C ATOM 343 O SER A 26 -5.405 3.756 -2.193 1.00 0.00 O ATOM 344 CB SER A 26 -8.174 3.774 -3.910 1.00 0.00 C ATOM 345 OG SER A 26 -8.510 3.933 -5.278 1.00 0.00 O ATOM 0 H SER A 26 -8.407 1.333 -4.149 1.00 0.00 H new ATOM 0 HA SER A 26 -6.234 3.054 -4.493 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.035 3.388 -3.363 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.930 4.744 -3.477 1.00 0.00 H new ATOM 0 HG SER A 26 -9.272 4.544 -5.359 1.00 0.00 H new ATOM 351 N THR A 27 -6.925 2.315 -1.370 1.00 0.00 N ATOM 352 CA THR A 27 -6.429 2.402 -0.003 1.00 0.00 C ATOM 353 C THR A 27 -4.926 2.153 0.053 1.00 0.00 C ATOM 354 O THR A 27 -4.198 2.842 0.769 1.00 0.00 O ATOM 355 CB THR A 27 -7.140 1.392 0.918 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.498 1.793 1.127 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.425 1.284 2.257 1.00 0.00 C ATOM 0 H THR A 27 -7.721 1.689 -1.491 1.00 0.00 H new ATOM 0 HA THR A 27 -6.641 3.413 0.346 1.00 0.00 H new ATOM 0 HB THR A 27 -7.120 0.415 0.434 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.944 1.145 1.712 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.945 0.565 2.890 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.400 0.951 2.096 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.417 2.259 2.745 1.00 0.00 H new ATOM 365 N LEU A 28 -4.466 1.164 -0.706 1.00 0.00 N ATOM 366 CA LEU A 28 -3.048 0.824 -0.743 1.00 0.00 C ATOM 367 C LEU A 28 -2.222 1.990 -1.278 1.00 0.00 C ATOM 368 O LEU A 28 -1.178 2.331 -0.720 1.00 0.00 O ATOM 369 CB LEU A 28 -2.823 -0.415 -1.612 1.00 0.00 C ATOM 370 CG LEU A 28 -1.381 -0.677 -2.047 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.469 -0.785 -0.834 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.300 -1.940 -2.891 1.00 0.00 C ATOM 0 H LEU A 28 -5.054 0.584 -1.304 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.724 0.610 0.276 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.181 -1.287 -1.065 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.440 -0.324 -2.506 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.046 0.164 -2.654 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.553 -0.972 -1.163 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.504 0.146 -0.268 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.802 -1.607 -0.200 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.266 -2.111 -3.192 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.654 -2.790 -2.308 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.922 -1.825 -3.779 1.00 0.00 H new ATOM 384 N ILE A 29 -2.698 2.599 -2.358 1.00 0.00 N ATOM 385 CA ILE A 29 -2.006 3.729 -2.965 1.00 0.00 C ATOM 386 C ILE A 29 -1.712 4.813 -1.933 1.00 0.00 C ATOM 387 O ILE A 29 -0.568 5.235 -1.769 1.00 0.00 O ATOM 388 CB ILE A 29 -2.827 4.341 -4.116 1.00 0.00 C ATOM 389 CG1 ILE A 29 -2.760 3.443 -5.352 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.323 5.739 -4.441 1.00 0.00 C ATOM 391 CD1 ILE A 29 -3.581 2.179 -5.227 1.00 0.00 C ATOM 0 H ILE A 29 -3.560 2.329 -2.831 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.067 3.346 -3.364 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.868 4.416 -3.801 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.105 4.006 -6.219 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.720 3.174 -5.540 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.913 6.158 -5.256 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.418 6.374 -3.560 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.276 5.688 -4.740 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.486 1.592 -6.140 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.222 1.594 -4.380 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.628 2.439 -5.070 1.00 0.00 H new ATOM 403 N MET A 30 -2.754 5.258 -1.238 1.00 0.00 N ATOM 404 CA MET A 30 -2.607 6.291 -0.219 1.00 0.00 C ATOM 405 C MET A 30 -1.457 5.961 0.727 1.00 0.00 C ATOM 406 O MET A 30 -0.657 6.831 1.074 1.00 0.00 O ATOM 407 CB MET A 30 -3.907 6.443 0.574 1.00 0.00 C ATOM 408 CG MET A 30 -5.151 6.478 -0.299 1.00 0.00 C ATOM 409 SD MET A 30 -4.981 7.594 -1.705 1.00 0.00 S ATOM 410 CE MET A 30 -5.920 6.715 -2.951 1.00 0.00 C ATOM 0 H MET A 30 -3.708 4.920 -1.362 1.00 0.00 H new ATOM 0 HA MET A 30 -2.383 7.232 -0.721 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.991 5.616 1.279 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.859 7.360 1.162 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.364 5.472 -0.662 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.005 6.787 0.304 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.530 7.422 -3.513 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.236 6.206 -3.630 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.566 5.981 -2.469 1.00 0.00 H new ATOM 420 N HIS A 31 -1.380 4.700 1.142 1.00 0.00 N ATOM 421 CA HIS A 31 -0.326 4.257 2.048 1.00 0.00 C ATOM 422 C HIS A 31 1.042 4.356 1.381 1.00 0.00 C ATOM 423 O HIS A 31 1.973 4.937 1.937 1.00 0.00 O ATOM 424 CB HIS A 31 -0.584 2.818 2.498 1.00 0.00 C ATOM 425 CG HIS A 31 0.665 2.061 2.828 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.186 1.987 4.103 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.498 1.340 2.041 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.286 1.255 4.085 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.497 0.850 2.846 1.00 0.00 N ATOM 0 H HIS A 31 -2.034 3.968 0.866 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.333 4.910 2.921 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.233 2.831 3.373 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.121 2.290 1.710 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.396 1.180 0.978 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.907 1.027 4.939 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.275 0.268 2.537 1.00 0.00 H new ATOM 437 N GLN A 32 1.155 3.785 0.186 1.00 0.00 N ATOM 438 CA GLN A 32 2.410 3.809 -0.556 1.00 0.00 C ATOM 439 C GLN A 32 3.111 5.154 -0.397 1.00 0.00 C ATOM 440 O GLN A 32 4.334 5.244 -0.505 1.00 0.00 O ATOM 441 CB GLN A 32 2.157 3.524 -2.037 1.00 0.00 C ATOM 442 CG GLN A 32 1.648 2.118 -2.308 1.00 0.00 C ATOM 443 CD GLN A 32 1.388 1.865 -3.780 1.00 0.00 C ATOM 444 OE1 GLN A 32 1.510 2.768 -4.608 1.00 0.00 O ATOM 445 NE2 GLN A 32 1.028 0.631 -4.114 1.00 0.00 N ATOM 0 H GLN A 32 0.393 3.300 -0.289 1.00 0.00 H new ATOM 0 HA GLN A 32 3.058 3.032 -0.150 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.432 4.243 -2.418 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.082 3.680 -2.592 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.377 1.395 -1.942 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.728 1.954 -1.747 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.939 -0.087 -3.395 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.840 0.401 -5.090 1.00 0.00 H new ATOM 454 N ARG A 33 2.328 6.197 -0.140 1.00 0.00 N ATOM 455 CA ARG A 33 2.874 7.538 0.032 1.00 0.00 C ATOM 456 C ARG A 33 4.034 7.530 1.024 1.00 0.00 C ATOM 457 O ARG A 33 5.078 8.133 0.778 1.00 0.00 O ATOM 458 CB ARG A 33 1.784 8.497 0.514 1.00 0.00 C ATOM 459 CG ARG A 33 0.644 8.670 -0.477 1.00 0.00 C ATOM 460 CD ARG A 33 -0.560 9.336 0.171 1.00 0.00 C ATOM 461 NE ARG A 33 -0.480 10.792 0.108 1.00 0.00 N ATOM 462 CZ ARG A 33 -0.746 11.496 -0.987 1.00 0.00 C ATOM 463 NH1 ARG A 33 -1.108 10.880 -2.104 1.00 0.00 N ATOM 464 NH2 ARG A 33 -0.651 12.820 -0.966 1.00 0.00 N ATOM 0 H ARG A 33 1.314 6.139 -0.046 1.00 0.00 H new ATOM 0 HA ARG A 33 3.247 7.878 -0.934 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.381 8.131 1.458 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.231 9.471 0.714 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.982 9.270 -1.322 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.354 7.697 -0.873 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.470 9.001 -0.326 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.631 9.022 1.212 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.205 11.297 0.951 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.183 9.863 -2.124 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.312 11.423 -2.943 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.374 13.298 -0.109 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.855 13.359 -1.807 1.00 0.00 H new