USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 175 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 -160:sc= -2.53 USER MOD Set 1.2: A 18 CYS SG : rot -137:sc= -1.02 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.633 K(o=-8.1,f=-13) USER MOD Set 1.4: A 32 GLN : amide:sc= -3.1 X(o=-8.1,f=-8.1!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -2.09 K(o=-8.1,f=-13) USER MOD Set 2.1: A 25 HIS : no HE2:sc= 0.534 K(o=0.27,f=-2.3!) USER MOD Set 2.2: A 29 THR OG1 : rot 180:sc= -0.262 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 157:sc= -0.12 (180deg=-0.639) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.18 X(o=-0.18,f=-0.26) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.252 X(o=-0.25,f=0) USER MOD ----------------------------------------------------------------- ATOM 138 N TYR A 13 -4.576 -5.658 -0.367 1.00 0.00 N ATOM 139 CA TYR A 13 -3.547 -4.626 -0.327 1.00 0.00 C ATOM 140 C TYR A 13 -2.278 -5.149 0.339 1.00 0.00 C ATOM 141 O TYR A 13 -2.333 -6.017 1.209 1.00 0.00 O ATOM 142 CB TYR A 13 -4.059 -3.395 0.422 1.00 0.00 C ATOM 143 CG TYR A 13 -5.436 -2.949 -0.016 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.604 -2.142 -1.134 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.570 -3.335 0.689 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.860 -1.732 -1.538 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.830 -2.931 0.293 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.970 -2.129 -0.821 1.00 0.00 C ATOM 149 OH TYR A 13 -9.223 -1.724 -1.220 1.00 0.00 O ATOM 0 HA TYR A 13 -3.309 -4.346 -1.353 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.079 -3.612 1.490 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.357 -2.574 0.277 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.737 -1.829 -1.698 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.464 -3.962 1.562 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.972 -1.105 -2.410 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.701 -3.241 0.852 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.895 -2.091 -0.609 1.00 0.00 H new ATOM 159 N GLU A 14 -1.135 -4.612 -0.077 1.00 0.00 N ATOM 160 CA GLU A 14 0.149 -5.024 0.479 1.00 0.00 C ATOM 161 C GLU A 14 1.278 -4.143 -0.049 1.00 0.00 C ATOM 162 O GLU A 14 1.278 -3.745 -1.214 1.00 0.00 O ATOM 163 CB GLU A 14 0.430 -6.489 0.140 1.00 0.00 C ATOM 164 CG GLU A 14 1.630 -7.064 0.873 1.00 0.00 C ATOM 165 CD GLU A 14 1.631 -8.580 0.890 1.00 0.00 C ATOM 166 OE1 GLU A 14 1.041 -9.163 1.824 1.00 0.00 O ATOM 167 OE2 GLU A 14 2.222 -9.184 -0.029 1.00 0.00 O ATOM 0 H GLU A 14 -1.072 -3.892 -0.796 1.00 0.00 H new ATOM 0 HA GLU A 14 0.100 -4.912 1.562 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.451 -7.084 0.380 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.593 -6.580 -0.934 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.545 -6.709 0.399 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.637 -6.693 1.898 1.00 0.00 H new ATOM 174 N CYS A 15 2.238 -3.841 0.818 1.00 0.00 N ATOM 175 CA CYS A 15 3.373 -3.006 0.442 1.00 0.00 C ATOM 176 C CYS A 15 4.346 -3.778 -0.445 1.00 0.00 C ATOM 177 O CYS A 15 4.143 -4.960 -0.725 1.00 0.00 O ATOM 178 CB CYS A 15 4.097 -2.500 1.691 1.00 0.00 C ATOM 179 SG CYS A 15 4.948 -0.906 1.463 1.00 0.00 S ATOM 0 H CYS A 15 2.253 -4.162 1.786 1.00 0.00 H new ATOM 0 HA CYS A 15 2.994 -2.153 -0.121 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.375 -2.401 2.501 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.826 -3.248 2.003 1.00 0.00 H new ATOM 0 HG CYS A 15 5.850 -0.760 2.388 1.00 0.00 H new ATOM 184 N ASP A 16 5.403 -3.103 -0.882 1.00 0.00 N ATOM 185 CA ASP A 16 6.408 -3.725 -1.736 1.00 0.00 C ATOM 186 C ASP A 16 7.767 -3.754 -1.043 1.00 0.00 C ATOM 187 O ASP A 16 8.472 -4.762 -1.079 1.00 0.00 O ATOM 188 CB ASP A 16 6.515 -2.974 -3.065 1.00 0.00 C ATOM 189 CG ASP A 16 5.167 -2.780 -3.730 1.00 0.00 C ATOM 190 OD1 ASP A 16 4.490 -1.777 -3.421 1.00 0.00 O ATOM 191 OD2 ASP A 16 4.789 -3.631 -4.562 1.00 0.00 O ATOM 0 H ASP A 16 5.586 -2.125 -0.659 1.00 0.00 H new ATOM 0 HA ASP A 16 6.098 -4.751 -1.932 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.976 -2.001 -2.893 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.173 -3.524 -3.738 1.00 0.00 H new ATOM 196 N VAL A 17 8.128 -2.640 -0.414 1.00 0.00 N ATOM 197 CA VAL A 17 9.402 -2.538 0.288 1.00 0.00 C ATOM 198 C VAL A 17 9.450 -3.485 1.481 1.00 0.00 C ATOM 199 O VAL A 17 10.413 -4.233 1.656 1.00 0.00 O ATOM 200 CB VAL A 17 9.660 -1.100 0.777 1.00 0.00 C ATOM 201 CG1 VAL A 17 10.975 -1.022 1.536 1.00 0.00 C ATOM 202 CG2 VAL A 17 9.652 -0.130 -0.395 1.00 0.00 C ATOM 0 H VAL A 17 7.557 -1.796 -0.376 1.00 0.00 H new ATOM 0 HA VAL A 17 10.179 -2.817 -0.424 1.00 0.00 H new ATOM 0 HB VAL A 17 8.858 -0.817 1.459 1.00 0.00 H new ATOM 0 HG11 VAL A 17 11.140 0.001 1.874 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.937 -1.687 2.399 1.00 0.00 H new ATOM 0 HG13 VAL A 17 11.792 -1.324 0.881 1.00 0.00 H new ATOM 0 HG21 VAL A 17 9.836 0.881 -0.032 1.00 0.00 H new ATOM 0 HG22 VAL A 17 10.432 -0.409 -1.103 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.682 -0.167 -0.891 1.00 0.00 H new ATOM 212 N CYS A 18 8.405 -3.450 2.300 1.00 0.00 N ATOM 213 CA CYS A 18 8.326 -4.305 3.478 1.00 0.00 C ATOM 214 C CYS A 18 7.341 -5.449 3.255 1.00 0.00 C ATOM 215 O CYS A 18 7.424 -6.490 3.908 1.00 0.00 O ATOM 216 CB CYS A 18 7.906 -3.487 4.701 1.00 0.00 C ATOM 217 SG CYS A 18 6.199 -2.857 4.623 1.00 0.00 S ATOM 0 H CYS A 18 7.600 -2.838 2.169 1.00 0.00 H new ATOM 0 HA CYS A 18 9.314 -4.729 3.655 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.014 -4.105 5.592 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.588 -2.644 4.813 1.00 0.00 H new ATOM 0 HG CYS A 18 6.171 -1.627 5.043 1.00 0.00 H new ATOM 222 N ARG A 19 6.410 -5.249 2.328 1.00 0.00 N ATOM 223 CA ARG A 19 5.409 -6.262 2.019 1.00 0.00 C ATOM 224 C ARG A 19 4.489 -6.500 3.213 1.00 0.00 C ATOM 225 O ARG A 19 4.261 -7.640 3.618 1.00 0.00 O ATOM 226 CB ARG A 19 6.087 -7.573 1.615 1.00 0.00 C ATOM 227 CG ARG A 19 7.051 -7.425 0.449 1.00 0.00 C ATOM 228 CD ARG A 19 8.359 -6.785 0.886 1.00 0.00 C ATOM 229 NE ARG A 19 9.462 -7.129 -0.008 1.00 0.00 N ATOM 230 CZ ARG A 19 10.738 -7.112 0.359 1.00 0.00 C ATOM 231 NH1 ARG A 19 11.071 -6.770 1.596 1.00 0.00 N ATOM 232 NH2 ARG A 19 11.685 -7.438 -0.512 1.00 0.00 N ATOM 0 H ARG A 19 6.328 -4.394 1.778 1.00 0.00 H new ATOM 0 HA ARG A 19 4.807 -5.900 1.185 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.627 -7.973 2.473 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.321 -8.303 1.352 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.251 -8.404 0.014 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.590 -6.818 -0.331 1.00 0.00 H new ATOM 0 HD2 ARG A 19 8.241 -5.702 0.916 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.600 -7.107 1.899 1.00 0.00 H new ATOM 0 HE ARG A 19 9.240 -7.397 -0.967 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.346 -6.519 2.268 1.00 0.00 H new ATOM 0 HH12 ARG A 19 12.052 -6.758 1.875 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.433 -7.702 -1.464 1.00 0.00 H new ATOM 0 HH22 ARG A 19 12.665 -7.425 -0.229 1.00 0.00 H new ATOM 246 N LYS A 20 3.965 -5.416 3.775 1.00 0.00 N ATOM 247 CA LYS A 20 3.070 -5.505 4.922 1.00 0.00 C ATOM 248 C LYS A 20 1.611 -5.497 4.477 1.00 0.00 C ATOM 249 O LYS A 20 1.282 -4.988 3.406 1.00 0.00 O ATOM 250 CB LYS A 20 3.326 -4.344 5.886 1.00 0.00 C ATOM 251 CG LYS A 20 2.778 -4.581 7.283 1.00 0.00 C ATOM 252 CD LYS A 20 3.148 -3.448 8.226 1.00 0.00 C ATOM 253 CE LYS A 20 2.940 -3.844 9.680 1.00 0.00 C ATOM 254 NZ LYS A 20 3.804 -4.991 10.072 1.00 0.00 N ATOM 0 H LYS A 20 4.145 -4.465 3.454 1.00 0.00 H new ATOM 0 HA LYS A 20 3.270 -6.446 5.434 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.400 -4.167 5.951 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.878 -3.438 5.478 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.693 -4.679 7.238 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.167 -5.522 7.673 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.190 -3.168 8.069 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.544 -2.570 7.997 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.156 -2.991 10.323 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.894 -4.106 9.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.938 -4.988 11.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.351 -5.882 9.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.728 -4.906 9.603 1.00 0.00 H new ATOM 268 N ALA A 21 0.741 -6.064 5.306 1.00 0.00 N ATOM 269 CA ALA A 21 -0.683 -6.119 4.998 1.00 0.00 C ATOM 270 C ALA A 21 -1.437 -4.986 5.685 1.00 0.00 C ATOM 271 O ALA A 21 -1.050 -4.532 6.762 1.00 0.00 O ATOM 272 CB ALA A 21 -1.260 -7.465 5.409 1.00 0.00 C ATOM 0 H ALA A 21 0.997 -6.492 6.196 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.802 -5.999 3.921 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.324 -7.492 5.173 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.748 -8.261 4.868 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.122 -7.608 6.481 1.00 0.00 H new ATOM 278 N PHE A 22 -2.516 -4.532 5.056 1.00 0.00 N ATOM 279 CA PHE A 22 -3.324 -3.450 5.606 1.00 0.00 C ATOM 280 C PHE A 22 -4.802 -3.660 5.290 1.00 0.00 C ATOM 281 O PHE A 22 -5.151 -4.353 4.335 1.00 0.00 O ATOM 282 CB PHE A 22 -2.858 -2.103 5.049 1.00 0.00 C ATOM 283 CG PHE A 22 -1.373 -1.896 5.145 1.00 0.00 C ATOM 284 CD1 PHE A 22 -0.521 -2.448 4.203 1.00 0.00 C ATOM 285 CD2 PHE A 22 -0.830 -1.149 6.178 1.00 0.00 C ATOM 286 CE1 PHE A 22 0.846 -2.259 4.288 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.536 -0.956 6.268 1.00 0.00 C ATOM 288 CZ PHE A 22 1.375 -1.513 5.322 1.00 0.00 C ATOM 0 H PHE A 22 -2.851 -4.897 4.164 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.198 -3.451 6.689 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.161 -2.026 4.005 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.364 -1.302 5.587 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.929 -3.033 3.392 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.481 -0.713 6.921 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.499 -2.695 3.546 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.947 -0.370 7.077 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.443 -1.365 5.391 1.00 0.00 H new ATOM 298 N SER A 23 -5.665 -3.055 6.100 1.00 0.00 N ATOM 299 CA SER A 23 -7.106 -3.178 5.910 1.00 0.00 C ATOM 300 C SER A 23 -7.581 -2.291 4.764 1.00 0.00 C ATOM 301 O SER A 23 -8.193 -2.767 3.807 1.00 0.00 O ATOM 302 CB SER A 23 -7.845 -2.808 7.198 1.00 0.00 C ATOM 303 OG SER A 23 -7.433 -3.629 8.277 1.00 0.00 O ATOM 0 H SER A 23 -5.392 -2.475 6.894 1.00 0.00 H new ATOM 0 HA SER A 23 -7.327 -4.215 5.658 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.657 -1.762 7.441 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.919 -2.913 7.047 1.00 0.00 H new ATOM 0 HG SER A 23 -7.919 -3.371 9.088 1.00 0.00 H new ATOM 309 N HIS A 24 -7.296 -0.997 4.868 1.00 0.00 N ATOM 310 CA HIS A 24 -7.693 -0.041 3.841 1.00 0.00 C ATOM 311 C HIS A 24 -6.484 0.423 3.034 1.00 0.00 C ATOM 312 O HIS A 24 -5.340 0.255 3.458 1.00 0.00 O ATOM 313 CB HIS A 24 -8.389 1.163 4.476 1.00 0.00 C ATOM 314 CG HIS A 24 -9.222 1.950 3.512 1.00 0.00 C ATOM 315 ND1 HIS A 24 -8.881 3.215 3.081 1.00 0.00 N ATOM 316 CD2 HIS A 24 -10.387 1.645 2.894 1.00 0.00 C ATOM 317 CE1 HIS A 24 -9.801 3.654 2.241 1.00 0.00 C ATOM 318 NE2 HIS A 24 -10.726 2.720 2.110 1.00 0.00 N ATOM 0 H HIS A 24 -6.791 -0.586 5.654 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.389 -0.539 3.166 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.023 0.817 5.293 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.636 1.819 4.913 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.946 0.727 2.998 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.798 4.614 1.745 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -11.557 2.787 1.522 1.00 0.00 H new ATOM 326 N HIS A 25 -6.745 1.006 1.868 1.00 0.00 N ATOM 327 CA HIS A 25 -5.678 1.494 1.002 1.00 0.00 C ATOM 328 C HIS A 25 -4.856 2.570 1.705 1.00 0.00 C ATOM 329 O HIS A 25 -3.638 2.448 1.836 1.00 0.00 O ATOM 330 CB HIS A 25 -6.261 2.050 -0.298 1.00 0.00 C ATOM 331 CG HIS A 25 -5.277 2.092 -1.426 1.00 0.00 C ATOM 332 ND1 HIS A 25 -4.806 0.960 -2.056 1.00 0.00 N ATOM 333 CD2 HIS A 25 -4.677 3.139 -2.039 1.00 0.00 C ATOM 334 CE1 HIS A 25 -3.957 1.308 -3.006 1.00 0.00 C ATOM 335 NE2 HIS A 25 -3.861 2.626 -3.017 1.00 0.00 N ATOM 0 H HIS A 25 -7.686 1.152 1.502 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.022 0.655 0.768 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -7.115 1.440 -0.594 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -6.637 3.057 -0.117 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -5.072 0.003 -1.825 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.815 4.184 -1.803 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -3.431 0.631 -3.662 1.00 0.00 H new ATOM 343 N ALA A 26 -5.530 3.623 2.155 1.00 0.00 N ATOM 344 CA ALA A 26 -4.862 4.719 2.846 1.00 0.00 C ATOM 345 C ALA A 26 -3.682 4.212 3.669 1.00 0.00 C ATOM 346 O ALA A 26 -2.535 4.587 3.423 1.00 0.00 O ATOM 347 CB ALA A 26 -5.848 5.461 3.736 1.00 0.00 C ATOM 0 H ALA A 26 -6.538 3.740 2.053 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.477 5.408 2.094 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.335 6.277 4.246 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.656 5.865 3.126 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.260 4.773 4.475 1.00 0.00 H new ATOM 353 N SER A 27 -3.971 3.359 4.646 1.00 0.00 N ATOM 354 CA SER A 27 -2.934 2.804 5.508 1.00 0.00 C ATOM 355 C SER A 27 -1.691 2.444 4.700 1.00 0.00 C ATOM 356 O SER A 27 -0.565 2.728 5.112 1.00 0.00 O ATOM 357 CB SER A 27 -3.458 1.566 6.239 1.00 0.00 C ATOM 358 OG SER A 27 -2.817 1.405 7.493 1.00 0.00 O ATOM 0 H SER A 27 -4.915 3.037 4.861 1.00 0.00 H new ATOM 0 HA SER A 27 -2.661 3.562 6.242 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.534 1.655 6.386 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.292 0.680 5.626 1.00 0.00 H new ATOM 0 HG SER A 27 -3.170 0.608 7.941 1.00 0.00 H new ATOM 364 N LEU A 28 -1.903 1.818 3.548 1.00 0.00 N ATOM 365 CA LEU A 28 -0.801 1.419 2.680 1.00 0.00 C ATOM 366 C LEU A 28 -0.235 2.620 1.930 1.00 0.00 C ATOM 367 O LEU A 28 0.980 2.768 1.797 1.00 0.00 O ATOM 368 CB LEU A 28 -1.269 0.356 1.684 1.00 0.00 C ATOM 369 CG LEU A 28 -0.378 0.144 0.460 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.987 -0.380 0.878 1.00 0.00 C ATOM 371 CD2 LEU A 28 -1.040 -0.810 -0.523 1.00 0.00 C ATOM 0 H LEU A 28 -2.828 1.576 3.193 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.013 1.000 3.306 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.359 -0.593 2.212 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.268 0.624 1.339 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.239 1.105 -0.035 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.608 -0.525 -0.006 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.465 0.340 1.543 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.868 -1.331 1.398 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.391 -0.949 -1.388 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.210 -1.772 -0.039 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.994 -0.394 -0.848 1.00 0.00 H new ATOM 383 N THR A 29 -1.125 3.480 1.442 1.00 0.00 N ATOM 384 CA THR A 29 -0.714 4.669 0.707 1.00 0.00 C ATOM 385 C THR A 29 0.188 5.557 1.556 1.00 0.00 C ATOM 386 O THR A 29 1.328 5.833 1.186 1.00 0.00 O ATOM 387 CB THR A 29 -1.932 5.490 0.241 1.00 0.00 C ATOM 388 OG1 THR A 29 -2.575 4.833 -0.857 1.00 0.00 O ATOM 389 CG2 THR A 29 -1.513 6.892 -0.174 1.00 0.00 C ATOM 0 H THR A 29 -2.134 3.374 1.543 1.00 0.00 H new ATOM 0 HA THR A 29 -0.161 4.324 -0.167 1.00 0.00 H new ATOM 0 HB THR A 29 -2.630 5.569 1.075 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.349 5.360 -1.146 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.390 7.452 -0.499 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.051 7.399 0.673 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.797 6.830 -0.994 1.00 0.00 H new ATOM 397 N GLN A 30 -0.331 6.001 2.697 1.00 0.00 N ATOM 398 CA GLN A 30 0.429 6.858 3.599 1.00 0.00 C ATOM 399 C GLN A 30 1.693 6.154 4.082 1.00 0.00 C ATOM 400 O GLN A 30 2.782 6.728 4.059 1.00 0.00 O ATOM 401 CB GLN A 30 -0.432 7.265 4.796 1.00 0.00 C ATOM 402 CG GLN A 30 0.274 8.202 5.763 1.00 0.00 C ATOM 403 CD GLN A 30 0.075 9.663 5.409 1.00 0.00 C ATOM 404 OE1 GLN A 30 -0.698 10.370 6.057 1.00 0.00 O ATOM 405 NE2 GLN A 30 0.772 10.123 4.377 1.00 0.00 N ATOM 0 H GLN A 30 -1.274 5.781 3.018 1.00 0.00 H new ATOM 0 HA GLN A 30 0.721 7.753 3.050 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.339 7.747 4.433 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.741 6.368 5.333 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.096 8.023 6.772 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.340 7.975 5.770 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.401 9.501 3.869 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.679 11.098 4.092 1.00 0.00 H new ATOM 414 N HIS A 31 1.541 4.909 4.520 1.00 0.00 N ATOM 415 CA HIS A 31 2.671 4.127 5.009 1.00 0.00 C ATOM 416 C HIS A 31 3.808 4.121 3.992 1.00 0.00 C ATOM 417 O HIS A 31 4.951 4.434 4.325 1.00 0.00 O ATOM 418 CB HIS A 31 2.233 2.693 5.309 1.00 0.00 C ATOM 419 CG HIS A 31 3.368 1.716 5.348 1.00 0.00 C ATOM 420 ND1 HIS A 31 4.116 1.475 6.481 1.00 0.00 N ATOM 421 CD2 HIS A 31 3.881 0.916 4.384 1.00 0.00 C ATOM 422 CE1 HIS A 31 5.040 0.570 6.212 1.00 0.00 C ATOM 423 NE2 HIS A 31 4.919 0.215 4.946 1.00 0.00 N ATOM 0 H HIS A 31 0.646 4.420 4.547 1.00 0.00 H new ATOM 0 HA HIS A 31 3.031 4.590 5.928 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.714 2.673 6.267 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.516 2.375 4.552 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.977 1.925 7.386 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.538 0.843 3.363 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.770 0.186 6.909 1.00 0.00 H new ATOM 431 N GLN A 32 3.486 3.764 2.753 1.00 0.00 N ATOM 432 CA GLN A 32 4.482 3.717 1.689 1.00 0.00 C ATOM 433 C GLN A 32 5.485 4.858 1.831 1.00 0.00 C ATOM 434 O GLN A 32 6.639 4.737 1.421 1.00 0.00 O ATOM 435 CB GLN A 32 3.802 3.788 0.321 1.00 0.00 C ATOM 436 CG GLN A 32 3.329 2.438 -0.194 1.00 0.00 C ATOM 437 CD GLN A 32 4.477 1.504 -0.523 1.00 0.00 C ATOM 438 OE1 GLN A 32 5.638 1.811 -0.253 1.00 0.00 O ATOM 439 NE2 GLN A 32 4.157 0.356 -1.109 1.00 0.00 N ATOM 0 H GLN A 32 2.544 3.503 2.461 1.00 0.00 H new ATOM 0 HA GLN A 32 5.020 2.772 1.771 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.949 4.463 0.383 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.497 4.219 -0.399 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.689 1.971 0.555 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.720 2.587 -1.085 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.181 0.143 -1.314 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.887 -0.313 -1.354 1.00 0.00 H new ATOM 448 N ARG A 33 5.036 5.964 2.414 1.00 0.00 N ATOM 449 CA ARG A 33 5.893 7.127 2.608 1.00 0.00 C ATOM 450 C ARG A 33 7.202 6.731 3.284 1.00 0.00 C ATOM 451 O ARG A 33 8.286 7.083 2.817 1.00 0.00 O ATOM 452 CB ARG A 33 5.173 8.184 3.448 1.00 0.00 C ATOM 453 CG ARG A 33 3.975 8.805 2.749 1.00 0.00 C ATOM 454 CD ARG A 33 4.404 9.702 1.599 1.00 0.00 C ATOM 455 NE ARG A 33 4.956 10.969 2.069 1.00 0.00 N ATOM 456 CZ ARG A 33 5.800 11.712 1.361 1.00 0.00 C ATOM 457 NH1 ARG A 33 6.187 11.315 0.157 1.00 0.00 N ATOM 458 NH2 ARG A 33 6.259 12.853 1.858 1.00 0.00 N ATOM 0 H ARG A 33 4.084 6.079 2.760 1.00 0.00 H new ATOM 0 HA ARG A 33 6.122 7.545 1.628 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.843 7.730 4.382 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.880 8.972 3.709 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.323 8.017 2.373 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.394 9.384 3.466 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.149 9.185 0.994 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.548 9.897 0.953 1.00 0.00 H new ATOM 0 HE ARG A 33 4.678 11.302 2.992 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.837 10.438 -0.228 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.835 11.887 -0.385 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.964 13.161 2.785 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.907 13.422 1.314 1.00 0.00 H new ATOM 472 N VAL A 34 7.095 5.995 4.386 1.00 0.00 N ATOM 473 CA VAL A 34 8.269 5.550 5.126 1.00 0.00 C ATOM 474 C VAL A 34 9.351 5.035 4.183 1.00 0.00 C ATOM 475 O VAL A 34 10.536 5.042 4.517 1.00 0.00 O ATOM 476 CB VAL A 34 7.911 4.441 6.133 1.00 0.00 C ATOM 477 CG1 VAL A 34 6.863 4.932 7.119 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.427 3.196 5.404 1.00 0.00 C ATOM 0 H VAL A 34 6.206 5.694 4.786 1.00 0.00 H new ATOM 0 HA VAL A 34 8.647 6.416 5.670 1.00 0.00 H new ATOM 0 HB VAL A 34 8.809 4.181 6.694 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.623 4.134 7.822 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.251 5.792 7.664 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.962 5.222 6.578 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.178 2.422 6.131 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.542 3.440 4.816 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.213 2.833 4.742 1.00 0.00 H new ATOM 488 N HIS A 35 8.934 4.590 3.001 1.00 0.00 N ATOM 489 CA HIS A 35 9.868 4.072 2.007 1.00 0.00 C ATOM 490 C HIS A 35 10.136 5.110 0.922 1.00 0.00 C ATOM 491 O HIS A 35 9.259 5.900 0.574 1.00 0.00 O ATOM 492 CB HIS A 35 9.319 2.790 1.380 1.00 0.00 C ATOM 493 CG HIS A 35 8.799 1.808 2.383 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.579 1.271 3.385 1.00 0.00 N ATOM 495 CD2 HIS A 35 7.567 1.266 2.536 1.00 0.00 C ATOM 496 CE1 HIS A 35 8.851 0.440 4.110 1.00 0.00 C ATOM 497 NE2 HIS A 35 7.626 0.420 3.616 1.00 0.00 N ATOM 0 H HIS A 35 7.957 4.578 2.709 1.00 0.00 H new ATOM 0 HA HIS A 35 10.809 3.847 2.510 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.518 3.048 0.688 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.106 2.316 0.794 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.700 1.463 1.923 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.198 -0.126 4.961 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.850 -0.134 3.978 1.00 0.00 H new