USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=7 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 147:sc= -0.183 USER MOD Set 1.2: A 18 CYS SG : rot -56:sc= -0.0943 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.47 K(o=-1.7,f=-4.3) 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= -0.148 USER MOD Single : A 27 THR OG1 : rot -170:sc= -0.6 USER MOD Single : A 30 MET CE :methyl 139:sc= -0.225 (180deg=-1.41) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -5.017 -6.279 -1.281 1.00 0.00 N ATOM 144 CA TYR A 13 -3.906 -5.733 -2.052 1.00 0.00 C ATOM 145 C TYR A 13 -2.724 -5.404 -1.146 1.00 0.00 C ATOM 146 O TYR A 13 -2.737 -4.404 -0.430 1.00 0.00 O ATOM 147 CB TYR A 13 -4.350 -4.478 -2.806 1.00 0.00 C ATOM 148 CG TYR A 13 -5.602 -4.677 -3.630 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.840 -4.838 -3.021 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.546 -4.704 -5.018 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.986 -5.021 -3.770 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.688 -4.885 -5.776 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.905 -5.044 -5.147 1.00 0.00 C ATOM 154 OH TYR A 13 -9.045 -5.224 -5.896 1.00 0.00 O ATOM 0 HA TYR A 13 -3.590 -6.488 -2.771 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.521 -3.675 -2.089 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.542 -4.153 -3.461 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.908 -4.820 -1.943 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.594 -4.582 -5.513 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.940 -5.145 -3.280 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.627 -4.902 -6.854 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.815 -5.214 -6.849 1.00 0.00 H new ATOM 164 N GLU A 14 -1.702 -6.254 -1.185 1.00 0.00 N ATOM 165 CA GLU A 14 -0.511 -6.054 -0.368 1.00 0.00 C ATOM 166 C GLU A 14 0.447 -5.071 -1.034 1.00 0.00 C ATOM 167 O GLU A 14 0.425 -4.894 -2.252 1.00 0.00 O ATOM 168 CB GLU A 14 0.197 -7.389 -0.125 1.00 0.00 C ATOM 169 CG GLU A 14 0.944 -7.449 1.197 1.00 0.00 C ATOM 170 CD GLU A 14 1.299 -8.867 1.602 1.00 0.00 C ATOM 171 OE1 GLU A 14 0.437 -9.547 2.197 1.00 0.00 O ATOM 172 OE2 GLU A 14 2.438 -9.296 1.324 1.00 0.00 O ATOM 0 H GLU A 14 -1.675 -7.087 -1.773 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.824 -5.637 0.589 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.540 -8.192 -0.153 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.899 -7.572 -0.938 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.856 -6.857 1.122 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.333 -6.995 1.977 1.00 0.00 H new ATOM 179 N CYS A 15 1.287 -4.434 -0.225 1.00 0.00 N ATOM 180 CA CYS A 15 2.253 -3.467 -0.734 1.00 0.00 C ATOM 181 C CYS A 15 3.564 -4.154 -1.108 1.00 0.00 C ATOM 182 O CYS A 15 4.263 -4.690 -0.248 1.00 0.00 O ATOM 183 CB CYS A 15 2.514 -2.379 0.309 1.00 0.00 C ATOM 184 SG CYS A 15 3.620 -1.050 -0.264 1.00 0.00 S ATOM 0 H CYS A 15 1.318 -4.570 0.785 1.00 0.00 H new ATOM 0 HA CYS A 15 1.834 -3.009 -1.630 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.562 -1.941 0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.946 -2.839 1.198 1.00 0.00 H new ATOM 0 HG CYS A 15 3.263 0.076 0.279 1.00 0.00 H new ATOM 189 N SER A 16 3.890 -4.132 -2.396 1.00 0.00 N ATOM 190 CA SER A 16 5.114 -4.755 -2.885 1.00 0.00 C ATOM 191 C SER A 16 6.345 -4.038 -2.338 1.00 0.00 C ATOM 192 O SER A 16 7.468 -4.521 -2.472 1.00 0.00 O ATOM 193 CB SER A 16 5.142 -4.743 -4.415 1.00 0.00 C ATOM 194 OG SER A 16 4.501 -5.890 -4.945 1.00 0.00 O ATOM 0 H SER A 16 3.324 -3.690 -3.120 1.00 0.00 H new ATOM 0 HA SER A 16 5.131 -5.787 -2.536 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.649 -3.844 -4.784 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.174 -4.706 -4.763 1.00 0.00 H new ATOM 0 HG SER A 16 4.531 -5.858 -5.924 1.00 0.00 H new ATOM 200 N GLU A 17 6.122 -2.882 -1.720 1.00 0.00 N ATOM 201 CA GLU A 17 7.213 -2.098 -1.153 1.00 0.00 C ATOM 202 C GLU A 17 7.579 -2.603 0.240 1.00 0.00 C ATOM 203 O GLU A 17 8.743 -2.892 0.522 1.00 0.00 O ATOM 204 CB GLU A 17 6.826 -0.619 -1.085 1.00 0.00 C ATOM 205 CG GLU A 17 8.017 0.324 -1.110 1.00 0.00 C ATOM 206 CD GLU A 17 8.826 0.208 -2.387 1.00 0.00 C ATOM 207 OE1 GLU A 17 9.597 -0.766 -2.515 1.00 0.00 O ATOM 208 OE2 GLU A 17 8.688 1.092 -3.259 1.00 0.00 O ATOM 0 H GLU A 17 5.197 -2.468 -1.599 1.00 0.00 H new ATOM 0 HA GLU A 17 8.082 -2.210 -1.802 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.170 -0.385 -1.924 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.254 -0.444 -0.174 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.666 1.350 -0.999 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.661 0.113 -0.256 1.00 0.00 H new ATOM 215 N CYS A 18 6.578 -2.706 1.108 1.00 0.00 N ATOM 216 CA CYS A 18 6.793 -3.175 2.471 1.00 0.00 C ATOM 217 C CYS A 18 6.144 -4.539 2.686 1.00 0.00 C ATOM 218 O CYS A 18 6.764 -5.456 3.223 1.00 0.00 O ATOM 219 CB CYS A 18 6.230 -2.166 3.474 1.00 0.00 C ATOM 220 SG CYS A 18 4.456 -1.814 3.258 1.00 0.00 S ATOM 0 H CYS A 18 5.610 -2.471 0.891 1.00 0.00 H new ATOM 0 HA CYS A 18 7.867 -3.275 2.629 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.394 -2.543 4.483 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.788 -1.234 3.387 1.00 0.00 H new ATOM 0 HG CYS A 18 4.239 -1.408 2.042 1.00 0.00 H new ATOM 225 N GLY A 19 4.890 -4.665 2.262 1.00 0.00 N ATOM 226 CA GLY A 19 4.177 -5.920 2.416 1.00 0.00 C ATOM 227 C GLY A 19 2.942 -5.782 3.284 1.00 0.00 C ATOM 228 O GLY A 19 2.517 -6.741 3.930 1.00 0.00 O ATOM 0 H GLY A 19 4.355 -3.920 1.815 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.887 -6.293 1.434 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.844 -6.662 2.854 1.00 0.00 H new ATOM 232 N LYS A 20 2.364 -4.586 3.302 1.00 0.00 N ATOM 233 CA LYS A 20 1.170 -4.325 4.098 1.00 0.00 C ATOM 234 C LYS A 20 -0.092 -4.665 3.312 1.00 0.00 C ATOM 235 O LYS A 20 -0.259 -4.236 2.171 1.00 0.00 O ATOM 236 CB LYS A 20 1.133 -2.858 4.532 1.00 0.00 C ATOM 237 CG LYS A 20 0.150 -2.581 5.656 1.00 0.00 C ATOM 238 CD LYS A 20 0.503 -1.307 6.405 1.00 0.00 C ATOM 239 CE LYS A 20 -0.582 -0.927 7.401 1.00 0.00 C ATOM 240 NZ LYS A 20 -0.483 0.501 7.811 1.00 0.00 N ATOM 0 H LYS A 20 2.703 -3.782 2.774 1.00 0.00 H new ATOM 0 HA LYS A 20 1.208 -4.959 4.984 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.131 -2.557 4.851 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.873 -2.240 3.673 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.857 -2.497 5.247 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.143 -3.422 6.350 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.449 -1.442 6.930 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.647 -0.494 5.694 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.561 -1.111 6.959 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.505 -1.564 8.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.240 0.720 8.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.442 0.671 8.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.582 1.110 6.974 1.00 0.00 H new ATOM 254 N ALA A 21 -0.979 -5.437 3.932 1.00 0.00 N ATOM 255 CA ALA A 21 -2.228 -5.831 3.291 1.00 0.00 C ATOM 256 C ALA A 21 -3.335 -4.823 3.580 1.00 0.00 C ATOM 257 O ALA A 21 -3.463 -4.330 4.701 1.00 0.00 O ATOM 258 CB ALA A 21 -2.643 -7.220 3.754 1.00 0.00 C ATOM 0 H ALA A 21 -0.856 -5.802 4.877 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.064 -5.852 2.214 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.577 -7.502 3.268 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.866 -7.938 3.491 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.783 -7.216 4.835 1.00 0.00 H new ATOM 264 N PHE A 22 -4.133 -4.520 2.561 1.00 0.00 N ATOM 265 CA PHE A 22 -5.228 -3.568 2.705 1.00 0.00 C ATOM 266 C PHE A 22 -6.540 -4.170 2.208 1.00 0.00 C ATOM 267 O PHE A 22 -6.543 -5.160 1.477 1.00 0.00 O ATOM 268 CB PHE A 22 -4.920 -2.282 1.935 1.00 0.00 C ATOM 269 CG PHE A 22 -3.674 -1.587 2.405 1.00 0.00 C ATOM 270 CD1 PHE A 22 -2.443 -1.888 1.844 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.734 -0.631 3.406 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.296 -1.250 2.275 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.590 0.011 3.841 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.369 -0.298 3.274 1.00 0.00 C ATOM 0 H PHE A 22 -4.042 -4.920 1.627 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.334 -3.332 3.764 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.818 -2.518 0.876 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.765 -1.600 2.030 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.380 -2.629 1.061 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.686 -0.384 3.852 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.342 -1.495 1.831 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.651 0.753 4.623 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.474 0.203 3.611 1.00 0.00 H new ATOM 284 N ALA A 23 -7.652 -3.563 2.611 1.00 0.00 N ATOM 285 CA ALA A 23 -8.969 -4.037 2.206 1.00 0.00 C ATOM 286 C ALA A 23 -9.411 -3.384 0.901 1.00 0.00 C ATOM 287 O ALA A 23 -9.991 -4.038 0.034 1.00 0.00 O ATOM 288 CB ALA A 23 -9.988 -3.767 3.304 1.00 0.00 C ATOM 0 H ALA A 23 -7.666 -2.743 3.217 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.905 -5.112 2.040 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.967 -4.126 2.988 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.688 -4.286 4.214 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.040 -2.695 3.497 1.00 0.00 H new ATOM 294 N ARG A 24 -9.133 -2.091 0.768 1.00 0.00 N ATOM 295 CA ARG A 24 -9.503 -1.349 -0.431 1.00 0.00 C ATOM 296 C ARG A 24 -8.279 -1.072 -1.299 1.00 0.00 C ATOM 297 O ARG A 24 -7.223 -0.687 -0.797 1.00 0.00 O ATOM 298 CB ARG A 24 -10.182 -0.032 -0.052 1.00 0.00 C ATOM 299 CG ARG A 24 -11.297 -0.192 0.968 1.00 0.00 C ATOM 300 CD ARG A 24 -10.777 -0.045 2.390 1.00 0.00 C ATOM 301 NE ARG A 24 -11.549 -0.840 3.340 1.00 0.00 N ATOM 302 CZ ARG A 24 -11.626 -0.564 4.637 1.00 0.00 C ATOM 303 NH1 ARG A 24 -10.982 0.482 5.135 1.00 0.00 N ATOM 304 NH2 ARG A 24 -12.350 -1.335 5.439 1.00 0.00 N ATOM 0 H ARG A 24 -8.653 -1.536 1.476 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.202 -1.958 -1.004 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.432 0.652 0.346 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.588 0.430 -0.952 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.070 0.554 0.783 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.763 -1.170 0.849 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.731 -0.351 2.427 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.813 1.004 2.682 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.057 -1.652 2.989 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.425 1.078 4.522 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.043 0.691 6.131 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.848 -2.140 5.059 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.408 -1.122 6.435 1.00 0.00 H new ATOM 318 N LYS A 25 -8.428 -1.271 -2.604 1.00 0.00 N ATOM 319 CA LYS A 25 -7.336 -1.043 -3.543 1.00 0.00 C ATOM 320 C LYS A 25 -6.808 0.384 -3.426 1.00 0.00 C ATOM 321 O LYS A 25 -5.603 0.602 -3.305 1.00 0.00 O ATOM 322 CB LYS A 25 -7.803 -1.310 -4.975 1.00 0.00 C ATOM 323 CG LYS A 25 -6.816 -0.848 -6.033 1.00 0.00 C ATOM 324 CD LYS A 25 -5.558 -1.700 -6.032 1.00 0.00 C ATOM 325 CE LYS A 25 -4.530 -1.178 -7.024 1.00 0.00 C ATOM 326 NZ LYS A 25 -3.173 -1.732 -6.760 1.00 0.00 N ATOM 0 H LYS A 25 -9.295 -1.590 -3.036 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.528 -1.732 -3.297 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.980 -2.379 -5.097 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.757 -0.808 -5.137 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.286 -0.893 -7.015 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.551 0.194 -5.854 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.126 -1.712 -5.031 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.815 -2.730 -6.280 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.838 -1.438 -8.037 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.495 -0.090 -6.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.501 -1.352 -7.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.868 -1.462 -5.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.201 -2.769 -6.835 1.00 0.00 H new ATOM 340 N SER A 26 -7.719 1.352 -3.464 1.00 0.00 N ATOM 341 CA SER A 26 -7.344 2.757 -3.365 1.00 0.00 C ATOM 342 C SER A 26 -6.544 3.018 -2.092 1.00 0.00 C ATOM 343 O SER A 26 -5.506 3.680 -2.121 1.00 0.00 O ATOM 344 CB SER A 26 -8.592 3.642 -3.387 1.00 0.00 C ATOM 345 OG SER A 26 -9.357 3.474 -2.206 1.00 0.00 O ATOM 0 H SER A 26 -8.721 1.188 -3.563 1.00 0.00 H new ATOM 0 HA SER A 26 -6.718 3.002 -4.223 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.299 4.687 -3.489 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.201 3.396 -4.257 1.00 0.00 H new ATOM 0 HG SER A 26 -10.148 4.051 -2.244 1.00 0.00 H new ATOM 351 N THR A 27 -7.036 2.493 -0.974 1.00 0.00 N ATOM 352 CA THR A 27 -6.369 2.669 0.311 1.00 0.00 C ATOM 353 C THR A 27 -4.877 2.380 0.200 1.00 0.00 C ATOM 354 O THR A 27 -4.045 3.188 0.615 1.00 0.00 O ATOM 355 CB THR A 27 -6.979 1.755 1.390 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.317 2.171 1.686 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.141 1.782 2.659 1.00 0.00 C ATOM 0 H THR A 27 -7.894 1.943 -0.932 1.00 0.00 H new ATOM 0 HA THR A 27 -6.514 3.709 0.603 1.00 0.00 H new ATOM 0 HB THR A 27 -6.993 0.735 1.005 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.641 1.692 2.477 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.592 1.129 3.406 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.132 1.436 2.436 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.098 2.800 3.045 1.00 0.00 H new ATOM 365 N LEU A 28 -4.543 1.224 -0.363 1.00 0.00 N ATOM 366 CA LEU A 28 -3.149 0.828 -0.530 1.00 0.00 C ATOM 367 C LEU A 28 -2.336 1.952 -1.163 1.00 0.00 C ATOM 368 O LEU A 28 -1.282 2.333 -0.653 1.00 0.00 O ATOM 369 CB LEU A 28 -3.056 -0.432 -1.391 1.00 0.00 C ATOM 370 CG LEU A 28 -1.680 -0.739 -1.985 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.649 -0.914 -0.881 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.743 -1.982 -2.861 1.00 0.00 C ATOM 0 H LEU A 28 -5.219 0.544 -0.712 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.736 0.617 0.456 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.367 -1.284 -0.787 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.771 -0.343 -2.209 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.377 0.104 -2.606 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.323 -1.132 -1.323 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.584 0.003 -0.295 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.946 -1.739 -0.233 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.756 -2.186 -3.275 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.068 -2.833 -2.262 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.451 -1.819 -3.674 1.00 0.00 H new ATOM 384 N ILE A 29 -2.833 2.481 -2.276 1.00 0.00 N ATOM 385 CA ILE A 29 -2.155 3.564 -2.976 1.00 0.00 C ATOM 386 C ILE A 29 -1.797 4.698 -2.021 1.00 0.00 C ATOM 387 O ILE A 29 -0.640 5.109 -1.937 1.00 0.00 O ATOM 388 CB ILE A 29 -3.021 4.125 -4.120 1.00 0.00 C ATOM 389 CG1 ILE A 29 -3.037 3.153 -5.301 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.505 5.488 -4.555 1.00 0.00 C ATOM 391 CD1 ILE A 29 -4.051 2.040 -5.154 1.00 0.00 C ATOM 0 H ILE A 29 -3.703 2.177 -2.712 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.241 3.144 -3.396 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.042 4.244 -3.758 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.249 3.708 -6.215 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.045 2.717 -5.416 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.127 5.871 -5.364 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.542 6.177 -3.711 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.476 5.394 -4.902 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.006 1.390 -6.028 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.828 1.460 -4.258 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.050 2.467 -5.070 1.00 0.00 H new ATOM 403 N MET A 30 -2.797 5.196 -1.302 1.00 0.00 N ATOM 404 CA MET A 30 -2.587 6.281 -0.350 1.00 0.00 C ATOM 405 C MET A 30 -1.417 5.970 0.578 1.00 0.00 C ATOM 406 O MET A 30 -0.637 6.856 0.929 1.00 0.00 O ATOM 407 CB MET A 30 -3.855 6.520 0.471 1.00 0.00 C ATOM 408 CG MET A 30 -5.125 6.543 -0.365 1.00 0.00 C ATOM 409 SD MET A 30 -4.986 7.613 -1.810 1.00 0.00 S ATOM 410 CE MET A 30 -5.891 6.658 -3.026 1.00 0.00 C ATOM 0 H MET A 30 -3.760 4.866 -1.360 1.00 0.00 H new ATOM 0 HA MET A 30 -2.352 7.185 -0.912 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.941 5.739 1.227 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.762 7.468 1.001 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.360 5.529 -0.690 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.957 6.881 0.254 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.508 7.326 -3.627 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.188 6.133 -3.673 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.528 5.933 -2.519 1.00 0.00 H new ATOM 420 N HIS A 31 -1.301 4.706 0.974 1.00 0.00 N ATOM 421 CA HIS A 31 -0.225 4.278 1.862 1.00 0.00 C ATOM 422 C HIS A 31 1.119 4.313 1.142 1.00 0.00 C ATOM 423 O HIS A 31 2.065 4.948 1.607 1.00 0.00 O ATOM 424 CB HIS A 31 -0.500 2.869 2.388 1.00 0.00 C ATOM 425 CG HIS A 31 0.743 2.102 2.720 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.291 2.069 3.985 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.543 1.334 1.945 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.377 1.316 3.973 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.551 0.857 2.746 1.00 0.00 N ATOM 0 H HIS A 31 -1.938 3.961 0.694 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.184 4.970 2.704 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.124 2.938 3.279 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.070 2.316 1.642 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.413 1.133 0.892 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.014 1.111 4.821 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.311 0.247 2.443 1.00 0.00 H new ATOM 437 N GLN A 32 1.196 3.625 0.008 1.00 0.00 N ATOM 438 CA GLN A 32 2.426 3.577 -0.774 1.00 0.00 C ATOM 439 C GLN A 32 3.128 4.931 -0.769 1.00 0.00 C ATOM 440 O GLN A 32 4.356 5.004 -0.813 1.00 0.00 O ATOM 441 CB GLN A 32 2.124 3.151 -2.212 1.00 0.00 C ATOM 442 CG GLN A 32 1.739 1.686 -2.345 1.00 0.00 C ATOM 443 CD GLN A 32 1.603 1.247 -3.789 1.00 0.00 C ATOM 444 OE1 GLN A 32 1.012 1.948 -4.610 1.00 0.00 O ATOM 445 NE2 GLN A 32 2.152 0.080 -4.108 1.00 0.00 N ATOM 0 H GLN A 32 0.422 3.093 -0.390 1.00 0.00 H new ATOM 0 HA GLN A 32 3.089 2.843 -0.316 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.314 3.768 -2.602 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.000 3.346 -2.831 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.491 1.070 -1.851 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.796 1.514 -1.827 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.633 -0.469 -3.396 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.093 -0.267 -5.065 1.00 0.00 H new ATOM 454 N ARG A 33 2.340 6.000 -0.716 1.00 0.00 N ATOM 455 CA ARG A 33 2.886 7.352 -0.707 1.00 0.00 C ATOM 456 C ARG A 33 4.015 7.475 0.313 1.00 0.00 C ATOM 457 O ARG A 33 5.076 8.026 0.015 1.00 0.00 O ATOM 458 CB ARG A 33 1.786 8.367 -0.391 1.00 0.00 C ATOM 459 CG ARG A 33 0.763 8.522 -1.505 1.00 0.00 C ATOM 460 CD ARG A 33 -0.495 9.220 -1.012 1.00 0.00 C ATOM 461 NE ARG A 33 -0.364 10.674 -1.049 1.00 0.00 N ATOM 462 CZ ARG A 33 -0.448 11.391 -2.164 1.00 0.00 C ATOM 463 NH1 ARG A 33 -0.661 10.792 -3.327 1.00 0.00 N ATOM 464 NH2 ARG A 33 -0.319 12.711 -2.117 1.00 0.00 N ATOM 0 H ARG A 33 1.322 5.956 -0.679 1.00 0.00 H new ATOM 0 HA ARG A 33 3.290 7.561 -1.698 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.274 8.063 0.522 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.244 9.336 -0.192 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.200 9.092 -2.325 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.504 7.540 -1.902 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.342 8.917 -1.627 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.711 8.901 0.008 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.199 11.166 -0.171 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.761 9.778 -3.368 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.725 11.345 -4.181 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.155 13.176 -1.224 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.384 13.261 -2.974 1.00 0.00 H new