USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 177 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 140:sc= -0.3 USER MOD Set 1.2: A 18 CYS SG : rot -66:sc= -0.852 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4 K(o=-5.4,f=-6.8) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.237 K(o=-5.4,f=-12!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.0386 K(o=-0.039,f=-1.6!) USER MOD Single : A 20 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00343) USER MOD Single : A 21 ASN : amide:sc= -0.277 K(o=-0.28,f=-1.2) USER MOD Single : A 25 HIS :FLIP no HD1:sc= -0.143 F(o=-0.67,f=-0.14) USER MOD Single : A 26 SER OG : rot 180:sc= -0.242 USER MOD Single : A 27 HIS : no HD1:sc= -0.259 K(o=-0.26,f=-0.97) USER MOD Single : A 33 LYS NZ :NH3+ -153:sc= 0.847 (180deg=0.156) USER MOD ----------------------------------------------------------------- ATOM 137 N TYR A 13 2.130 8.762 4.001 1.00 0.00 N ATOM 138 CA TYR A 13 1.938 7.346 4.291 1.00 0.00 C ATOM 139 C TYR A 13 0.494 7.064 4.696 1.00 0.00 C ATOM 140 O TYR A 13 0.227 6.185 5.514 1.00 0.00 O ATOM 141 CB TYR A 13 2.888 6.898 5.403 1.00 0.00 C ATOM 142 CG TYR A 13 4.256 7.537 5.324 1.00 0.00 C ATOM 143 CD1 TYR A 13 4.516 8.747 5.955 1.00 0.00 C ATOM 144 CD2 TYR A 13 5.288 6.930 4.620 1.00 0.00 C ATOM 145 CE1 TYR A 13 5.765 9.335 5.885 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.540 7.509 4.546 1.00 0.00 C ATOM 147 CZ TYR A 13 6.773 8.712 5.180 1.00 0.00 C ATOM 148 OH TYR A 13 8.018 9.293 5.109 1.00 0.00 O ATOM 0 HA TYR A 13 2.159 6.782 3.385 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.441 7.134 6.369 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.999 5.815 5.360 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.729 9.236 6.510 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.108 5.989 4.122 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.950 10.277 6.380 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.332 7.023 3.995 1.00 0.00 H new ATOM 0 HH TYR A 13 8.614 8.726 4.576 1.00 0.00 H new ATOM 158 N GLY A 14 -0.435 7.818 4.115 1.00 0.00 N ATOM 159 CA GLY A 14 -1.840 7.635 4.426 1.00 0.00 C ATOM 160 C GLY A 14 -2.459 6.484 3.658 1.00 0.00 C ATOM 161 O GLY A 14 -2.913 6.656 2.526 1.00 0.00 O ATOM 0 H GLY A 14 -0.239 8.552 3.435 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.952 7.456 5.495 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.382 8.553 4.198 1.00 0.00 H new ATOM 165 N CYS A 15 -2.477 5.306 4.272 1.00 0.00 N ATOM 166 CA CYS A 15 -3.043 4.121 3.638 1.00 0.00 C ATOM 167 C CYS A 15 -4.505 4.349 3.267 1.00 0.00 C ATOM 168 O CYS A 15 -5.393 4.251 4.112 1.00 0.00 O ATOM 169 CB CYS A 15 -2.924 2.913 4.570 1.00 0.00 C ATOM 170 SG CYS A 15 -3.595 1.369 3.874 1.00 0.00 S ATOM 0 H CYS A 15 -2.106 5.146 5.209 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.481 3.924 2.725 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.874 2.761 4.818 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.443 3.134 5.503 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.814 0.377 4.185 1.00 0.00 H new ATOM 175 N ASN A 16 -4.747 4.652 1.996 1.00 0.00 N ATOM 176 CA ASN A 16 -6.101 4.894 1.512 1.00 0.00 C ATOM 177 C ASN A 16 -6.835 3.579 1.270 1.00 0.00 C ATOM 178 O ASN A 16 -7.497 3.405 0.247 1.00 0.00 O ATOM 179 CB ASN A 16 -6.065 5.715 0.221 1.00 0.00 C ATOM 180 CG ASN A 16 -5.974 7.206 0.487 1.00 0.00 C ATOM 181 OD1 ASN A 16 -5.872 7.638 1.635 1.00 0.00 O ATOM 182 ND2 ASN A 16 -6.012 7.999 -0.577 1.00 0.00 N ATOM 0 H ASN A 16 -4.023 4.736 1.282 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.638 5.455 2.277 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.212 5.403 -0.381 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.961 5.507 -0.364 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.956 9.011 -0.461 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.097 7.596 -1.510 1.00 0.00 H new ATOM 189 N GLU A 17 -6.713 2.656 2.219 1.00 0.00 N ATOM 190 CA GLU A 17 -7.365 1.356 2.109 1.00 0.00 C ATOM 191 C GLU A 17 -8.044 0.975 3.421 1.00 0.00 C ATOM 192 O GLU A 17 -9.150 0.434 3.427 1.00 0.00 O ATOM 193 CB GLU A 17 -6.348 0.282 1.716 1.00 0.00 C ATOM 194 CG GLU A 17 -5.822 0.431 0.299 1.00 0.00 C ATOM 195 CD GLU A 17 -6.907 0.263 -0.747 1.00 0.00 C ATOM 196 OE1 GLU A 17 -7.533 -0.817 -0.785 1.00 0.00 O ATOM 197 OE2 GLU A 17 -7.130 1.212 -1.528 1.00 0.00 O ATOM 0 H GLU A 17 -6.169 2.784 3.072 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.127 1.425 1.333 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.509 0.316 2.411 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.810 -0.700 1.822 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.364 1.414 0.187 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.039 -0.307 0.127 1.00 0.00 H new ATOM 204 N CYS A 18 -7.373 1.260 4.532 1.00 0.00 N ATOM 205 CA CYS A 18 -7.908 0.946 5.851 1.00 0.00 C ATOM 206 C CYS A 18 -8.156 2.220 6.654 1.00 0.00 C ATOM 207 O CYS A 18 -9.202 2.377 7.282 1.00 0.00 O ATOM 208 CB CYS A 18 -6.946 0.030 6.611 1.00 0.00 C ATOM 209 SG CYS A 18 -5.344 0.801 7.009 1.00 0.00 S ATOM 0 H CYS A 18 -6.457 1.708 4.545 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.859 0.431 5.717 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.423 -0.291 7.537 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.768 -0.866 6.016 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.692 1.040 5.910 1.00 0.00 H new ATOM 214 N GLY A 19 -7.184 3.127 6.629 1.00 0.00 N ATOM 215 CA GLY A 19 -7.315 4.375 7.358 1.00 0.00 C ATOM 216 C GLY A 19 -6.308 4.498 8.485 1.00 0.00 C ATOM 217 O GLY A 19 -6.681 4.669 9.645 1.00 0.00 O ATOM 0 H GLY A 19 -6.308 3.020 6.117 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.188 5.210 6.669 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.323 4.450 7.766 1.00 0.00 H new ATOM 221 N LYS A 20 -5.027 4.408 8.143 1.00 0.00 N ATOM 222 CA LYS A 20 -3.962 4.509 9.134 1.00 0.00 C ATOM 223 C LYS A 20 -2.835 5.406 8.631 1.00 0.00 C ATOM 224 O LYS A 20 -2.155 5.078 7.659 1.00 0.00 O ATOM 225 CB LYS A 20 -3.414 3.120 9.467 1.00 0.00 C ATOM 226 CG LYS A 20 -4.132 2.443 10.622 1.00 0.00 C ATOM 227 CD LYS A 20 -3.481 1.118 10.982 1.00 0.00 C ATOM 228 CE LYS A 20 -4.052 0.550 12.273 1.00 0.00 C ATOM 229 NZ LYS A 20 -5.484 0.168 12.125 1.00 0.00 N ATOM 0 H LYS A 20 -4.701 4.265 7.187 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.380 4.953 10.037 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.489 2.487 8.583 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.355 3.205 9.709 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.126 3.101 11.491 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.176 2.276 10.356 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.632 0.405 10.171 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.405 1.257 11.089 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.472 -0.323 12.573 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.953 1.288 13.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.831 -0.230 13.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.044 1.009 11.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.578 -0.542 11.371 1.00 0.00 H new ATOM 243 N ASN A 21 -2.641 6.537 9.301 1.00 0.00 N ATOM 244 CA ASN A 21 -1.595 7.480 8.922 1.00 0.00 C ATOM 245 C ASN A 21 -0.280 7.142 9.617 1.00 0.00 C ATOM 246 O ASN A 21 -0.264 6.457 10.640 1.00 0.00 O ATOM 247 CB ASN A 21 -2.016 8.909 9.271 1.00 0.00 C ATOM 248 CG ASN A 21 -2.868 8.970 10.525 1.00 0.00 C ATOM 249 OD1 ASN A 21 -2.558 8.332 11.531 1.00 0.00 O ATOM 250 ND2 ASN A 21 -3.948 9.741 10.469 1.00 0.00 N ATOM 0 H ASN A 21 -3.194 6.823 10.109 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.446 7.405 7.845 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.126 9.524 9.409 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.572 9.335 8.436 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.559 9.822 11.281 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.166 10.252 9.614 1.00 0.00 H new ATOM 257 N PHE A 22 0.822 7.627 9.055 1.00 0.00 N ATOM 258 CA PHE A 22 2.143 7.376 9.620 1.00 0.00 C ATOM 259 C PHE A 22 3.090 8.535 9.324 1.00 0.00 C ATOM 260 O PHE A 22 2.797 9.394 8.494 1.00 0.00 O ATOM 261 CB PHE A 22 2.721 6.074 9.060 1.00 0.00 C ATOM 262 CG PHE A 22 1.745 4.933 9.066 1.00 0.00 C ATOM 263 CD1 PHE A 22 1.385 4.318 10.254 1.00 0.00 C ATOM 264 CD2 PHE A 22 1.187 4.475 7.883 1.00 0.00 C ATOM 265 CE1 PHE A 22 0.487 3.267 10.262 1.00 0.00 C ATOM 266 CE2 PHE A 22 0.289 3.425 7.885 1.00 0.00 C ATOM 267 CZ PHE A 22 -0.062 2.821 9.076 1.00 0.00 C ATOM 0 H PHE A 22 0.827 8.196 8.209 1.00 0.00 H new ATOM 0 HA PHE A 22 2.037 7.283 10.701 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.060 6.246 8.038 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.598 5.794 9.644 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.811 4.664 11.184 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.457 4.944 6.949 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.215 2.795 11.195 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.138 3.077 6.956 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.765 2.001 9.080 1.00 0.00 H new ATOM 277 N GLY A 23 4.228 8.551 10.012 1.00 0.00 N ATOM 278 CA GLY A 23 5.201 9.609 9.810 1.00 0.00 C ATOM 279 C GLY A 23 6.554 9.078 9.380 1.00 0.00 C ATOM 280 O GLY A 23 7.506 9.842 9.220 1.00 0.00 O ATOM 0 H GLY A 23 4.493 7.851 10.705 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.829 10.301 9.055 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.314 10.176 10.734 1.00 0.00 H new ATOM 284 N ARG A 24 6.641 7.765 9.193 1.00 0.00 N ATOM 285 CA ARG A 24 7.888 7.132 8.782 1.00 0.00 C ATOM 286 C ARG A 24 7.639 6.100 7.686 1.00 0.00 C ATOM 287 O ARG A 24 6.563 5.506 7.611 1.00 0.00 O ATOM 288 CB ARG A 24 8.566 6.465 9.980 1.00 0.00 C ATOM 289 CG ARG A 24 9.012 7.447 11.052 1.00 0.00 C ATOM 290 CD ARG A 24 10.217 8.256 10.598 1.00 0.00 C ATOM 291 NE ARG A 24 10.319 9.530 11.306 1.00 0.00 N ATOM 292 CZ ARG A 24 11.045 10.555 10.874 1.00 0.00 C ATOM 293 NH1 ARG A 24 11.729 10.457 9.743 1.00 0.00 N ATOM 294 NH2 ARG A 24 11.087 11.681 11.575 1.00 0.00 N ATOM 0 H ARG A 24 5.862 7.119 9.320 1.00 0.00 H new ATOM 0 HA ARG A 24 8.545 7.906 8.386 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.877 5.745 10.422 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.432 5.904 9.630 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.190 8.121 11.295 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.259 6.904 11.964 1.00 0.00 H new ATOM 0 HD2 ARG A 24 11.125 7.676 10.762 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.146 8.441 9.526 1.00 0.00 H new ATOM 0 HE ARG A 24 9.804 9.638 12.180 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.699 9.593 9.202 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.286 11.246 9.414 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.562 11.760 12.446 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.645 12.468 11.243 1.00 0.00 H new ATOM 308 N HIS A 25 8.641 5.892 6.837 1.00 0.00 N ATOM 309 CA HIS A 25 8.530 4.932 5.745 1.00 0.00 C ATOM 310 C HIS A 25 8.403 3.510 6.282 1.00 0.00 C ATOM 311 O HIS A 25 7.432 2.810 5.992 1.00 0.00 O ATOM 312 CB HIS A 25 9.745 5.034 4.823 1.00 0.00 C ATOM 313 CG HIS A 25 9.758 4.008 3.732 1.00 0.00 C ATOM 314 ND1 HIS A 25 10.565 2.941 3.529 1.00 0.00 N flip ATOM 315 CD2 HIS A 25 8.862 4.014 2.683 1.00 0.00 C flip ATOM 316 CE1 HIS A 25 10.146 2.327 2.375 1.00 0.00 C flip ATOM 317 NE2 HIS A 25 9.117 2.994 1.884 1.00 0.00 N flip ATOM 0 H HIS A 25 9.538 6.375 6.885 1.00 0.00 H new ATOM 0 HA HIS A 25 7.631 5.169 5.177 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.769 6.028 4.376 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.652 4.930 5.418 1.00 0.00 H new ATOM 0 HD2 HIS A 25 8.075 4.739 2.538 1.00 0.00 H new ATOM 0 HE1 HIS A 25 10.586 1.442 1.939 1.00 0.00 H new ATOM 0 HE2 HIS A 25 8.606 2.761 1.032 1.00 0.00 H new ATOM 325 N SER A 26 9.390 3.088 7.067 1.00 0.00 N ATOM 326 CA SER A 26 9.390 1.748 7.641 1.00 0.00 C ATOM 327 C SER A 26 8.061 1.451 8.328 1.00 0.00 C ATOM 328 O SER A 26 7.432 0.424 8.071 1.00 0.00 O ATOM 329 CB SER A 26 10.539 1.599 8.641 1.00 0.00 C ATOM 330 OG SER A 26 10.347 2.438 9.766 1.00 0.00 O ATOM 0 H SER A 26 10.199 3.655 7.320 1.00 0.00 H new ATOM 0 HA SER A 26 9.528 1.032 6.831 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.611 0.561 8.965 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.483 1.847 8.155 1.00 0.00 H new ATOM 0 HG SER A 26 11.093 2.323 10.391 1.00 0.00 H new ATOM 336 N HIS A 27 7.640 2.357 9.205 1.00 0.00 N ATOM 337 CA HIS A 27 6.385 2.194 9.930 1.00 0.00 C ATOM 338 C HIS A 27 5.272 1.732 8.993 1.00 0.00 C ATOM 339 O HIS A 27 4.643 0.698 9.223 1.00 0.00 O ATOM 340 CB HIS A 27 5.987 3.506 10.605 1.00 0.00 C ATOM 341 CG HIS A 27 6.530 3.655 11.992 1.00 0.00 C ATOM 342 ND1 HIS A 27 7.848 3.966 12.255 1.00 0.00 N ATOM 343 CD2 HIS A 27 5.926 3.536 13.198 1.00 0.00 C ATOM 344 CE1 HIS A 27 8.031 4.030 13.562 1.00 0.00 C ATOM 345 NE2 HIS A 27 6.880 3.773 14.157 1.00 0.00 N ATOM 0 H HIS A 27 8.149 3.211 9.431 1.00 0.00 H new ATOM 0 HA HIS A 27 6.532 1.431 10.695 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.337 4.339 9.995 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.900 3.571 10.641 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.887 3.299 13.373 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.963 4.254 14.059 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.725 3.754 15.165 1.00 0.00 H new ATOM 353 N LEU A 28 5.035 2.503 7.939 1.00 0.00 N ATOM 354 CA LEU A 28 3.998 2.174 6.967 1.00 0.00 C ATOM 355 C LEU A 28 4.234 0.792 6.366 1.00 0.00 C ATOM 356 O LEU A 28 3.324 -0.036 6.312 1.00 0.00 O ATOM 357 CB LEU A 28 3.959 3.226 5.857 1.00 0.00 C ATOM 358 CG LEU A 28 3.227 2.822 4.576 1.00 0.00 C ATOM 359 CD1 LEU A 28 1.724 2.787 4.809 1.00 0.00 C ATOM 360 CD2 LEU A 28 3.571 3.778 3.443 1.00 0.00 C ATOM 0 H LEU A 28 5.547 3.361 7.735 1.00 0.00 H new ATOM 0 HA LEU A 28 3.039 2.166 7.485 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.488 4.126 6.253 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.984 3.491 5.598 1.00 0.00 H new ATOM 0 HG LEU A 28 3.553 1.821 4.293 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.220 2.498 3.887 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.494 2.063 5.591 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.380 3.775 5.116 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.042 3.476 2.539 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.273 4.790 3.717 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.645 3.754 3.260 1.00 0.00 H new ATOM 372 N ILE A 29 5.461 0.549 5.918 1.00 0.00 N ATOM 373 CA ILE A 29 5.817 -0.733 5.324 1.00 0.00 C ATOM 374 C ILE A 29 5.272 -1.893 6.152 1.00 0.00 C ATOM 375 O ILE A 29 4.507 -2.717 5.655 1.00 0.00 O ATOM 376 CB ILE A 29 7.343 -0.887 5.189 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.897 0.150 4.209 1.00 0.00 C ATOM 378 CG2 ILE A 29 7.696 -2.295 4.733 1.00 0.00 C ATOM 379 CD1 ILE A 29 7.384 -0.019 2.796 1.00 0.00 C ATOM 0 H ILE A 29 6.225 1.223 5.955 1.00 0.00 H new ATOM 0 HA ILE A 29 5.368 -0.756 4.331 1.00 0.00 H new ATOM 0 HB ILE A 29 7.798 -0.718 6.165 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.638 1.148 4.564 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.985 0.086 4.202 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.778 -2.387 4.642 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.330 -3.017 5.463 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.233 -2.491 3.766 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.818 0.750 2.157 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.666 -1.003 2.422 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.298 0.075 2.790 1.00 0.00 H new ATOM 391 N GLU A 30 5.672 -1.947 7.419 1.00 0.00 N ATOM 392 CA GLU A 30 5.222 -3.005 8.317 1.00 0.00 C ATOM 393 C GLU A 30 3.698 -3.064 8.368 1.00 0.00 C ATOM 394 O GLU A 30 3.107 -4.144 8.355 1.00 0.00 O ATOM 395 CB GLU A 30 5.783 -2.783 9.723 1.00 0.00 C ATOM 396 CG GLU A 30 7.299 -2.850 9.792 1.00 0.00 C ATOM 397 CD GLU A 30 7.836 -2.518 11.170 1.00 0.00 C ATOM 398 OE1 GLU A 30 7.168 -1.755 11.900 1.00 0.00 O ATOM 399 OE2 GLU A 30 8.925 -3.020 11.519 1.00 0.00 O ATOM 0 H GLU A 30 6.306 -1.272 7.846 1.00 0.00 H new ATOM 0 HA GLU A 30 5.592 -3.955 7.932 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.454 -1.809 10.087 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.364 -3.532 10.395 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.628 -3.850 9.509 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.723 -2.158 9.065 1.00 0.00 H new ATOM 406 N HIS A 31 3.068 -1.895 8.427 1.00 0.00 N ATOM 407 CA HIS A 31 1.613 -1.812 8.480 1.00 0.00 C ATOM 408 C HIS A 31 0.986 -2.489 7.265 1.00 0.00 C ATOM 409 O HIS A 31 0.049 -3.278 7.396 1.00 0.00 O ATOM 410 CB HIS A 31 1.166 -0.352 8.553 1.00 0.00 C ATOM 411 CG HIS A 31 -0.226 -0.126 8.050 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.351 -0.519 8.745 1.00 0.00 N ATOM 413 CD2 HIS A 31 -0.673 0.458 6.914 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.429 -0.188 8.057 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.045 0.407 6.942 1.00 0.00 N ATOM 0 H HIS A 31 3.542 -0.992 8.439 1.00 0.00 H new ATOM 0 HA HIS A 31 1.277 -2.331 9.377 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.229 -0.012 9.587 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.857 0.260 7.973 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.064 0.885 6.131 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.450 -0.372 8.355 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.667 0.770 6.219 1.00 0.00 H new ATOM 423 N LEU A 32 1.507 -2.174 6.084 1.00 0.00 N ATOM 424 CA LEU A 32 0.997 -2.751 4.845 1.00 0.00 C ATOM 425 C LEU A 32 0.989 -4.274 4.917 1.00 0.00 C ATOM 426 O LEU A 32 0.308 -4.940 4.137 1.00 0.00 O ATOM 427 CB LEU A 32 1.845 -2.289 3.658 1.00 0.00 C ATOM 428 CG LEU A 32 1.416 -0.979 2.996 1.00 0.00 C ATOM 429 CD1 LEU A 32 2.420 -0.566 1.931 1.00 0.00 C ATOM 430 CD2 LEU A 32 0.024 -1.116 2.395 1.00 0.00 C ATOM 0 H LEU A 32 2.282 -1.523 5.958 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.028 -2.407 4.707 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.876 -2.182 3.994 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.835 -3.075 2.903 1.00 0.00 H new ATOM 0 HG LEU A 32 1.386 -0.201 3.759 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.098 0.368 1.471 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.399 -0.427 2.389 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.483 -1.343 1.169 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.265 -0.174 1.928 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.028 -1.907 1.645 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.689 -1.365 3.181 1.00 0.00 H new ATOM 442 N LYS A 33 1.749 -4.821 5.859 1.00 0.00 N ATOM 443 CA LYS A 33 1.828 -6.266 6.037 1.00 0.00 C ATOM 444 C LYS A 33 0.487 -6.832 6.496 1.00 0.00 C ATOM 445 O LYS A 33 0.118 -7.949 6.135 1.00 0.00 O ATOM 446 CB LYS A 33 2.917 -6.618 7.053 1.00 0.00 C ATOM 447 CG LYS A 33 4.233 -5.902 6.805 1.00 0.00 C ATOM 448 CD LYS A 33 5.138 -6.702 5.883 1.00 0.00 C ATOM 449 CE LYS A 33 6.043 -5.794 5.064 1.00 0.00 C ATOM 450 NZ LYS A 33 5.276 -5.008 4.059 1.00 0.00 N ATOM 0 H LYS A 33 2.320 -4.285 6.512 1.00 0.00 H new ATOM 0 HA LYS A 33 2.081 -6.712 5.075 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.562 -6.372 8.054 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.089 -7.694 7.031 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.039 -4.923 6.366 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.740 -5.731 7.755 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.746 -7.387 6.473 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.530 -7.311 5.214 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.573 -5.113 5.730 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.797 -6.395 4.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.894 -4.774 3.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.469 -5.570 3.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.929 -4.131 4.496 1.00 0.00 H new ATOM 464 N ARG A 34 -0.237 -6.052 7.292 1.00 0.00 N ATOM 465 CA ARG A 34 -1.536 -6.476 7.800 1.00 0.00 C ATOM 466 C ARG A 34 -2.471 -6.854 6.654 1.00 0.00 C ATOM 467 O ARG A 34 -3.231 -7.818 6.752 1.00 0.00 O ATOM 468 CB ARG A 34 -2.167 -5.364 8.640 1.00 0.00 C ATOM 469 CG ARG A 34 -1.608 -5.275 10.051 1.00 0.00 C ATOM 470 CD ARG A 34 -1.670 -3.854 10.587 1.00 0.00 C ATOM 471 NE ARG A 34 -1.075 -3.743 11.916 1.00 0.00 N ATOM 472 CZ ARG A 34 -1.684 -4.136 13.029 1.00 0.00 C ATOM 473 NH1 ARG A 34 -2.899 -4.664 12.973 1.00 0.00 N ATOM 474 NH2 ARG A 34 -1.077 -4.003 14.201 1.00 0.00 N ATOM 0 H ARG A 34 0.054 -5.124 7.599 1.00 0.00 H new ATOM 0 HA ARG A 34 -1.383 -7.354 8.427 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -2.015 -4.409 8.137 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -3.243 -5.527 8.694 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.171 -5.938 10.709 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.575 -5.622 10.057 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.151 -3.185 9.901 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -2.709 -3.527 10.627 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.141 -3.342 11.994 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.368 -4.769 12.074 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -3.364 -4.965 13.829 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.142 -3.599 14.248 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.546 -4.305 15.055 1.00 0.00 H new ATOM 488 N HIS A 35 -2.409 -6.089 5.569 1.00 0.00 N ATOM 489 CA HIS A 35 -3.249 -6.344 4.405 1.00 0.00 C ATOM 490 C HIS A 35 -2.615 -7.392 3.496 1.00 0.00 C ATOM 491 O HIS A 35 -2.871 -7.422 2.292 1.00 0.00 O ATOM 492 CB HIS A 35 -3.482 -5.050 3.625 1.00 0.00 C ATOM 493 CG HIS A 35 -3.562 -3.832 4.494 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.474 -3.698 5.519 1.00 0.00 N ATOM 495 CD2 HIS A 35 -2.835 -2.691 4.487 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.306 -2.526 6.104 1.00 0.00 C ATOM 497 NE2 HIS A 35 -3.317 -1.895 5.497 1.00 0.00 N ATOM 0 H HIS A 35 -1.786 -5.287 5.472 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.208 -6.726 4.756 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.675 -4.920 2.904 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.407 -5.141 3.055 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.026 -2.451 3.813 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.880 -2.148 6.937 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.968 -0.968 5.739 1.00 0.00 H new