USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 199 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 1:sc= -1.06 USER MOD Set 1.2: A 18 CYS SG : rot -47:sc= 0.437 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.67 K(o=-14,f=-17!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -12! C(o=-14!,f=-13!) 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 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc=0.000751 K(o=0.00075,f=-1.3) USER MOD Single : A 25 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.72) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.192 K(o=-0.19,f=-1.8!) USER MOD Single : A 32 GLN : amide:sc= -0.657 K(o=-0.66,f=-0.023) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 12 -8.561 -5.413 2.008 1.00 0.00 N ATOM 117 CA PRO A 12 -9.016 -4.231 1.270 1.00 0.00 C ATOM 118 C PRO A 12 -7.866 -3.489 0.598 1.00 0.00 C ATOM 119 O PRO A 12 -7.917 -3.195 -0.597 1.00 0.00 O ATOM 120 CB PRO A 12 -9.655 -3.360 2.354 1.00 0.00 C ATOM 121 CG PRO A 12 -8.983 -3.773 3.617 1.00 0.00 C ATOM 122 CD PRO A 12 -8.681 -5.238 3.466 1.00 0.00 C ATOM 0 HA PRO A 12 -9.696 -4.493 0.460 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.501 -2.300 2.152 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.732 -3.521 2.408 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.069 -3.201 3.778 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.627 -3.594 4.478 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.761 -5.514 3.981 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.476 -5.857 3.881 1.00 0.00 H new ATOM 130 N PHE A 13 -6.830 -3.187 1.373 1.00 0.00 N ATOM 131 CA PHE A 13 -5.667 -2.477 0.853 1.00 0.00 C ATOM 132 C PHE A 13 -4.396 -2.912 1.577 1.00 0.00 C ATOM 133 O PHE A 13 -4.419 -3.202 2.773 1.00 0.00 O ATOM 134 CB PHE A 13 -5.858 -0.966 0.998 1.00 0.00 C ATOM 135 CG PHE A 13 -6.933 -0.410 0.108 1.00 0.00 C ATOM 136 CD1 PHE A 13 -6.641 -0.012 -1.187 1.00 0.00 C ATOM 137 CD2 PHE A 13 -8.234 -0.286 0.566 1.00 0.00 C ATOM 138 CE1 PHE A 13 -7.628 0.501 -2.008 1.00 0.00 C ATOM 139 CE2 PHE A 13 -9.226 0.226 -0.251 1.00 0.00 C ATOM 140 CZ PHE A 13 -8.922 0.619 -1.539 1.00 0.00 C ATOM 0 H PHE A 13 -6.772 -3.423 2.364 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.565 -2.723 -0.204 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.101 -0.736 2.035 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.916 -0.465 0.773 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.631 -0.104 -1.559 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.477 -0.593 1.573 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.388 0.809 -3.015 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.237 0.318 0.118 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.695 1.018 -2.179 1.00 0.00 H new ATOM 150 N ILE A 14 -3.290 -2.955 0.842 1.00 0.00 N ATOM 151 CA ILE A 14 -2.009 -3.354 1.413 1.00 0.00 C ATOM 152 C ILE A 14 -0.894 -2.412 0.973 1.00 0.00 C ATOM 153 O ILE A 14 -0.898 -1.910 -0.151 1.00 0.00 O ATOM 154 CB ILE A 14 -1.638 -4.794 1.013 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.624 -5.788 1.629 1.00 0.00 C ATOM 156 CG2 ILE A 14 -0.215 -5.114 1.445 1.00 0.00 C ATOM 157 CD1 ILE A 14 -2.633 -5.772 3.142 1.00 0.00 C ATOM 0 H ILE A 14 -3.255 -2.719 -0.150 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.117 -3.304 2.496 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.695 -4.880 -0.072 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.627 -5.565 1.265 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.377 -6.793 1.286 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.032 -6.135 1.155 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.476 -4.423 0.963 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.132 -5.014 2.527 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.355 -6.501 3.509 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.640 -6.025 3.514 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.910 -4.778 3.494 1.00 0.00 H new ATOM 169 N CYS A 15 0.063 -2.178 1.865 1.00 0.00 N ATOM 170 CA CYS A 15 1.187 -1.298 1.569 1.00 0.00 C ATOM 171 C CYS A 15 2.280 -2.048 0.813 1.00 0.00 C ATOM 172 O CYS A 15 2.796 -3.060 1.288 1.00 0.00 O ATOM 173 CB CYS A 15 1.756 -0.712 2.862 1.00 0.00 C ATOM 174 SG CYS A 15 2.788 0.770 2.616 1.00 0.00 S ATOM 0 H CYS A 15 0.082 -2.586 2.800 1.00 0.00 H new ATOM 0 HA CYS A 15 0.825 -0.486 0.938 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.931 -0.461 3.528 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.350 -1.476 3.364 1.00 0.00 H new ATOM 0 HG CYS A 15 2.829 1.065 1.351 1.00 0.00 H new ATOM 179 N SER A 16 2.629 -1.543 -0.366 1.00 0.00 N ATOM 180 CA SER A 16 3.659 -2.166 -1.189 1.00 0.00 C ATOM 181 C SER A 16 5.048 -1.697 -0.769 1.00 0.00 C ATOM 182 O SER A 16 5.974 -1.664 -1.579 1.00 0.00 O ATOM 183 CB SER A 16 3.424 -1.844 -2.666 1.00 0.00 C ATOM 184 OG SER A 16 2.331 -2.584 -3.183 1.00 0.00 O ATOM 0 H SER A 16 2.214 -0.705 -0.772 1.00 0.00 H new ATOM 0 HA SER A 16 3.601 -3.245 -1.046 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.232 -0.777 -2.783 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.324 -2.071 -3.238 1.00 0.00 H new ATOM 0 HG SER A 16 2.201 -2.359 -4.128 1.00 0.00 H new ATOM 190 N GLU A 17 5.184 -1.336 0.503 1.00 0.00 N ATOM 191 CA GLU A 17 6.461 -0.868 1.031 1.00 0.00 C ATOM 192 C GLU A 17 6.866 -1.670 2.264 1.00 0.00 C ATOM 193 O GLU A 17 8.012 -2.104 2.387 1.00 0.00 O ATOM 194 CB GLU A 17 6.378 0.620 1.381 1.00 0.00 C ATOM 195 CG GLU A 17 6.246 1.524 0.167 1.00 0.00 C ATOM 196 CD GLU A 17 7.581 1.816 -0.491 1.00 0.00 C ATOM 197 OE1 GLU A 17 8.432 0.903 -0.535 1.00 0.00 O ATOM 198 OE2 GLU A 17 7.774 2.956 -0.962 1.00 0.00 O ATOM 0 H GLU A 17 4.427 -1.358 1.186 1.00 0.00 H new ATOM 0 HA GLU A 17 7.219 -1.011 0.261 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.525 0.783 2.039 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.270 0.904 1.940 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.582 1.056 -0.559 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.780 2.463 0.467 1.00 0.00 H new ATOM 205 N CYS A 18 5.919 -1.861 3.176 1.00 0.00 N ATOM 206 CA CYS A 18 6.175 -2.610 4.401 1.00 0.00 C ATOM 207 C CYS A 18 5.316 -3.869 4.459 1.00 0.00 C ATOM 208 O CYS A 18 5.814 -4.962 4.726 1.00 0.00 O ATOM 209 CB CYS A 18 5.901 -1.734 5.625 1.00 0.00 C ATOM 210 SG CYS A 18 4.247 -0.970 5.636 1.00 0.00 S ATOM 0 H CYS A 18 4.966 -1.507 3.090 1.00 0.00 H new ATOM 0 HA CYS A 18 7.224 -2.908 4.403 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.016 -2.339 6.525 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.654 -0.947 5.671 1.00 0.00 H new ATOM 0 HG CYS A 18 4.003 -0.446 4.472 1.00 0.00 H new ATOM 215 N GLY A 19 4.021 -3.707 4.206 1.00 0.00 N ATOM 216 CA GLY A 19 3.112 -4.839 4.234 1.00 0.00 C ATOM 217 C GLY A 19 2.007 -4.670 5.258 1.00 0.00 C ATOM 218 O GLY A 19 1.658 -5.614 5.967 1.00 0.00 O ATOM 0 H GLY A 19 3.585 -2.813 3.982 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.671 -4.971 3.246 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.673 -5.746 4.456 1.00 0.00 H new ATOM 222 N LYS A 20 1.456 -3.463 5.338 1.00 0.00 N ATOM 223 CA LYS A 20 0.385 -3.172 6.283 1.00 0.00 C ATOM 224 C LYS A 20 -0.947 -3.000 5.559 1.00 0.00 C ATOM 225 O LYS A 20 -0.985 -2.598 4.396 1.00 0.00 O ATOM 226 CB LYS A 20 0.711 -1.908 7.082 1.00 0.00 C ATOM 227 CG LYS A 20 -0.271 -1.629 8.207 1.00 0.00 C ATOM 228 CD LYS A 20 0.305 -0.656 9.221 1.00 0.00 C ATOM 229 CE LYS A 20 1.306 -1.337 10.141 1.00 0.00 C ATOM 230 NZ LYS A 20 2.271 -0.365 10.728 1.00 0.00 N ATOM 0 H LYS A 20 1.734 -2.671 4.759 1.00 0.00 H new ATOM 0 HA LYS A 20 0.300 -4.015 6.968 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.713 -2.001 7.501 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.727 -1.054 6.405 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.193 -1.221 7.793 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.531 -2.563 8.705 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.791 0.169 8.700 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.502 -0.227 9.814 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.773 -1.849 10.942 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.851 -2.099 9.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.936 -0.868 11.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.798 0.105 9.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.753 0.348 11.281 1.00 0.00 H new ATOM 244 N VAL A 21 -2.038 -3.304 6.255 1.00 0.00 N ATOM 245 CA VAL A 21 -3.371 -3.180 5.680 1.00 0.00 C ATOM 246 C VAL A 21 -4.149 -2.044 6.334 1.00 0.00 C ATOM 247 O VAL A 21 -4.054 -1.827 7.542 1.00 0.00 O ATOM 248 CB VAL A 21 -4.171 -4.488 5.830 1.00 0.00 C ATOM 249 CG1 VAL A 21 -4.447 -4.780 7.297 1.00 0.00 C ATOM 250 CG2 VAL A 21 -5.469 -4.412 5.040 1.00 0.00 C ATOM 0 H VAL A 21 -2.024 -3.638 7.219 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.239 -2.963 4.620 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.574 -5.307 5.427 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.013 -5.708 7.383 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.503 -4.880 7.832 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.024 -3.962 7.729 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.021 -5.344 5.157 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.073 -3.584 5.411 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.244 -4.254 3.985 1.00 0.00 H new ATOM 260 N PHE A 22 -4.919 -1.320 5.528 1.00 0.00 N ATOM 261 CA PHE A 22 -5.714 -0.205 6.029 1.00 0.00 C ATOM 262 C PHE A 22 -7.156 -0.301 5.538 1.00 0.00 C ATOM 263 O PHE A 22 -7.413 -0.719 4.409 1.00 0.00 O ATOM 264 CB PHE A 22 -5.100 1.125 5.586 1.00 0.00 C ATOM 265 CG PHE A 22 -3.696 1.330 6.078 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.640 0.639 5.507 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.432 2.215 7.111 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.347 0.825 5.958 1.00 0.00 C ATOM 269 CE2 PHE A 22 -2.141 2.406 7.567 1.00 0.00 C ATOM 270 CZ PHE A 22 -1.097 1.711 6.988 1.00 0.00 C ATOM 0 H PHE A 22 -5.009 -1.486 4.526 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.716 -0.252 7.118 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.106 1.174 4.497 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.725 1.942 5.945 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.829 -0.053 4.700 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.245 2.762 7.565 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.533 0.278 5.506 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.949 3.097 8.374 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.087 1.860 7.340 1.00 0.00 H new ATOM 280 N THR A 23 -8.094 0.089 6.396 1.00 0.00 N ATOM 281 CA THR A 23 -9.509 0.046 6.052 1.00 0.00 C ATOM 282 C THR A 23 -9.852 1.095 5.001 1.00 0.00 C ATOM 283 O THR A 23 -10.546 0.807 4.025 1.00 0.00 O ATOM 284 CB THR A 23 -10.395 0.269 7.292 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.984 -0.601 8.352 1.00 0.00 O ATOM 286 CG2 THR A 23 -11.859 0.019 6.963 1.00 0.00 C ATOM 0 H THR A 23 -7.898 0.438 7.334 1.00 0.00 H new ATOM 0 HA THR A 23 -9.706 -0.947 5.647 1.00 0.00 H new ATOM 0 HB THR A 23 -10.282 1.306 7.610 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.552 -0.451 9.137 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.465 0.183 7.854 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.177 0.704 6.177 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.985 -1.009 6.622 1.00 0.00 H new ATOM 294 N HIS A 24 -9.361 2.313 5.205 1.00 0.00 N ATOM 295 CA HIS A 24 -9.615 3.406 4.272 1.00 0.00 C ATOM 296 C HIS A 24 -8.459 3.560 3.289 1.00 0.00 C ATOM 297 O HIS A 24 -7.293 3.405 3.655 1.00 0.00 O ATOM 298 CB HIS A 24 -9.831 4.714 5.034 1.00 0.00 C ATOM 299 CG HIS A 24 -10.752 5.667 4.337 1.00 0.00 C ATOM 300 ND1 HIS A 24 -10.304 6.709 3.552 1.00 0.00 N ATOM 301 CD2 HIS A 24 -12.104 5.731 4.309 1.00 0.00 C ATOM 302 CE1 HIS A 24 -11.341 7.373 3.073 1.00 0.00 C ATOM 303 NE2 HIS A 24 -12.445 6.800 3.517 1.00 0.00 N ATOM 0 H HIS A 24 -8.785 2.568 6.007 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.518 3.169 3.709 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.234 4.488 6.021 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.867 5.199 5.187 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.787 5.065 4.815 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.294 8.238 2.428 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -13.396 7.102 3.306 1.00 0.00 H new ATOM 311 N LYS A 25 -8.788 3.866 2.039 1.00 0.00 N ATOM 312 CA LYS A 25 -7.779 4.042 1.002 1.00 0.00 C ATOM 313 C LYS A 25 -6.820 5.173 1.362 1.00 0.00 C ATOM 314 O LYS A 25 -5.603 5.033 1.238 1.00 0.00 O ATOM 315 CB LYS A 25 -8.446 4.334 -0.344 1.00 0.00 C ATOM 316 CG LYS A 25 -7.489 4.277 -1.522 1.00 0.00 C ATOM 317 CD LYS A 25 -8.074 4.956 -2.749 1.00 0.00 C ATOM 318 CE LYS A 25 -9.022 4.032 -3.498 1.00 0.00 C ATOM 319 NZ LYS A 25 -10.408 4.101 -2.956 1.00 0.00 N ATOM 0 H LYS A 25 -9.748 3.997 1.719 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.209 3.116 0.925 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.250 3.616 -0.505 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.904 5.322 -0.306 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.549 4.758 -1.252 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.259 3.237 -1.755 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.606 5.858 -2.448 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.268 5.268 -3.413 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.031 4.300 -4.554 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.657 3.007 -3.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.721 3.148 -2.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.425 4.725 -2.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.047 4.478 -3.685 1.00 0.00 H new ATOM 333 N THR A 26 -7.377 6.294 1.811 1.00 0.00 N ATOM 334 CA THR A 26 -6.572 7.448 2.190 1.00 0.00 C ATOM 335 C THR A 26 -5.638 7.111 3.347 1.00 0.00 C ATOM 336 O THR A 26 -4.473 7.507 3.353 1.00 0.00 O ATOM 337 CB THR A 26 -7.457 8.643 2.591 1.00 0.00 C ATOM 338 OG1 THR A 26 -8.302 9.015 1.496 1.00 0.00 O ATOM 339 CG2 THR A 26 -6.604 9.832 3.007 1.00 0.00 C ATOM 0 H THR A 26 -8.382 6.427 1.921 1.00 0.00 H new ATOM 0 HA THR A 26 -5.980 7.721 1.316 1.00 0.00 H new ATOM 0 HB THR A 26 -8.073 8.343 3.439 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.863 9.774 1.759 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.251 10.664 3.286 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.983 9.554 3.858 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.966 10.131 2.175 1.00 0.00 H new ATOM 347 N ASN A 27 -6.157 6.377 4.326 1.00 0.00 N ATOM 348 CA ASN A 27 -5.369 5.987 5.489 1.00 0.00 C ATOM 349 C ASN A 27 -4.040 5.369 5.064 1.00 0.00 C ATOM 350 O ASN A 27 -3.003 5.616 5.680 1.00 0.00 O ATOM 351 CB ASN A 27 -6.152 4.996 6.353 1.00 0.00 C ATOM 352 CG ASN A 27 -7.140 5.686 7.274 1.00 0.00 C ATOM 353 OD1 ASN A 27 -7.282 6.909 7.245 1.00 0.00 O ATOM 354 ND2 ASN A 27 -7.827 4.904 8.097 1.00 0.00 N ATOM 0 H ASN A 27 -7.120 6.040 4.337 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.162 6.884 6.073 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.687 4.299 5.708 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.454 4.407 6.949 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.506 5.312 8.740 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.677 3.895 8.086 1.00 0.00 H new ATOM 361 N LEU A 28 -4.080 4.565 4.007 1.00 0.00 N ATOM 362 CA LEU A 28 -2.879 3.912 3.497 1.00 0.00 C ATOM 363 C LEU A 28 -1.965 4.916 2.804 1.00 0.00 C ATOM 364 O LEU A 28 -0.756 4.934 3.037 1.00 0.00 O ATOM 365 CB LEU A 28 -3.258 2.793 2.525 1.00 0.00 C ATOM 366 CG LEU A 28 -2.129 2.264 1.639 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.250 1.296 2.416 1.00 0.00 C ATOM 368 CD2 LEU A 28 -2.696 1.592 0.397 1.00 0.00 C ATOM 0 H LEU A 28 -4.930 4.350 3.487 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.341 3.484 4.343 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.662 1.960 3.100 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.060 3.154 1.881 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.515 3.108 1.323 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.452 0.930 1.770 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.815 1.808 3.274 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.852 0.455 2.761 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.879 1.222 -0.222 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.333 0.759 0.693 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.283 2.314 -0.171 1.00 0.00 H new ATOM 380 N ILE A 29 -2.550 5.752 1.953 1.00 0.00 N ATOM 381 CA ILE A 29 -1.789 6.762 1.229 1.00 0.00 C ATOM 382 C ILE A 29 -0.991 7.641 2.187 1.00 0.00 C ATOM 383 O ILE A 29 0.193 7.899 1.969 1.00 0.00 O ATOM 384 CB ILE A 29 -2.707 7.655 0.375 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.487 6.807 -0.633 1.00 0.00 C ATOM 386 CG2 ILE A 29 -1.892 8.722 -0.341 1.00 0.00 C ATOM 387 CD1 ILE A 29 -4.761 7.462 -1.116 1.00 0.00 C ATOM 0 H ILE A 29 -3.549 5.750 1.748 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.103 6.228 0.572 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.420 8.151 1.033 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.848 6.598 -1.491 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.732 5.848 -0.176 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.555 9.345 -0.941 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.378 9.342 0.394 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.158 8.245 -0.990 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.261 6.805 -1.827 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.420 7.647 -0.267 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.522 8.408 -1.602 1.00 0.00 H new ATOM 399 N ILE A 30 -1.648 8.097 3.248 1.00 0.00 N ATOM 400 CA ILE A 30 -0.999 8.944 4.241 1.00 0.00 C ATOM 401 C ILE A 30 0.122 8.196 4.954 1.00 0.00 C ATOM 402 O ILE A 30 1.116 8.794 5.369 1.00 0.00 O ATOM 403 CB ILE A 30 -2.006 9.457 5.288 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.118 10.258 4.608 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.298 10.304 6.334 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.272 10.591 5.528 1.00 0.00 C ATOM 0 H ILE A 30 -2.629 7.894 3.442 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.580 9.795 3.704 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.456 8.600 5.788 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.699 11.184 4.214 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.495 9.691 3.757 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -2.023 10.659 7.066 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.539 9.703 6.836 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.823 11.158 5.850 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.023 11.159 4.979 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.717 9.669 5.902 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -3.909 11.185 6.367 1.00 0.00 H new ATOM 418 N HIS A 31 -0.043 6.884 5.092 1.00 0.00 N ATOM 419 CA HIS A 31 0.957 6.053 5.753 1.00 0.00 C ATOM 420 C HIS A 31 2.158 5.820 4.841 1.00 0.00 C ATOM 421 O HIS A 31 3.305 5.890 5.281 1.00 0.00 O ATOM 422 CB HIS A 31 0.346 4.713 6.164 1.00 0.00 C ATOM 423 CG HIS A 31 1.355 3.619 6.327 1.00 0.00 C ATOM 424 ND1 HIS A 31 1.845 3.223 7.554 1.00 0.00 N ATOM 425 CD2 HIS A 31 1.967 2.835 5.409 1.00 0.00 C ATOM 426 CE1 HIS A 31 2.715 2.244 7.383 1.00 0.00 C ATOM 427 NE2 HIS A 31 2.807 1.989 6.090 1.00 0.00 N ATOM 0 H HIS A 31 -0.859 6.374 4.755 1.00 0.00 H new ATOM 0 HA HIS A 31 1.297 6.577 6.646 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.193 4.842 7.103 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.386 4.412 5.415 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.822 2.869 4.339 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.259 1.738 8.167 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.405 1.279 5.667 1.00 0.00 H new ATOM 435 N GLN A 32 1.885 5.541 3.570 1.00 0.00 N ATOM 436 CA GLN A 32 2.944 5.296 2.598 1.00 0.00 C ATOM 437 C GLN A 32 3.978 6.417 2.625 1.00 0.00 C ATOM 438 O GLN A 32 5.116 6.236 2.193 1.00 0.00 O ATOM 439 CB GLN A 32 2.354 5.164 1.193 1.00 0.00 C ATOM 440 CG GLN A 32 1.591 3.867 0.973 1.00 0.00 C ATOM 441 CD GLN A 32 1.373 3.560 -0.495 1.00 0.00 C ATOM 442 OE1 GLN A 32 2.327 3.380 -1.252 1.00 0.00 O ATOM 443 NE2 GLN A 32 0.112 3.499 -0.906 1.00 0.00 N ATOM 0 H GLN A 32 0.940 5.479 3.190 1.00 0.00 H new ATOM 0 HA GLN A 32 3.440 4.363 2.866 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.686 6.005 1.008 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.160 5.230 0.462 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.138 3.045 1.435 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.625 3.928 1.475 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.648 3.655 -0.244 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.097 3.296 -1.884 1.00 0.00 H new ATOM 452 N LYS A 33 3.573 7.576 3.134 1.00 0.00 N ATOM 453 CA LYS A 33 4.464 8.727 3.219 1.00 0.00 C ATOM 454 C LYS A 33 5.725 8.383 4.006 1.00 0.00 C ATOM 455 O LYS A 33 6.761 9.029 3.849 1.00 0.00 O ATOM 456 CB LYS A 33 3.745 9.907 3.877 1.00 0.00 C ATOM 457 CG LYS A 33 2.593 10.454 3.052 1.00 0.00 C ATOM 458 CD LYS A 33 2.277 11.894 3.421 1.00 0.00 C ATOM 459 CE LYS A 33 1.303 12.521 2.436 1.00 0.00 C ATOM 460 NZ LYS A 33 2.008 13.180 1.302 1.00 0.00 N ATOM 0 H LYS A 33 2.633 7.743 3.494 1.00 0.00 H new ATOM 0 HA LYS A 33 4.754 9.005 2.206 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.367 9.594 4.851 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.464 10.706 4.056 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.843 10.395 1.993 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.709 9.836 3.205 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.854 11.929 4.425 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.199 12.476 3.443 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.632 11.753 2.050 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.684 13.254 2.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.309 13.595 0.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.629 13.930 1.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.579 12.476 0.792 1.00 0.00 H new ATOM 474 N ILE A 34 5.629 7.363 4.851 1.00 0.00 N ATOM 475 CA ILE A 34 6.762 6.932 5.660 1.00 0.00 C ATOM 476 C ILE A 34 7.841 6.288 4.796 1.00 0.00 C ATOM 477 O ILE A 34 8.949 6.022 5.263 1.00 0.00 O ATOM 478 CB ILE A 34 6.330 5.934 6.750 1.00 0.00 C ATOM 479 CG1 ILE A 34 6.011 4.573 6.128 1.00 0.00 C ATOM 480 CG2 ILE A 34 5.126 6.470 7.511 1.00 0.00 C ATOM 481 CD1 ILE A 34 5.818 3.473 7.148 1.00 0.00 C ATOM 0 H ILE A 34 4.778 6.819 4.993 1.00 0.00 H new ATOM 0 HA ILE A 34 7.166 7.825 6.137 1.00 0.00 H new ATOM 0 HB ILE A 34 7.153 5.807 7.453 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.107 4.661 5.525 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.819 4.293 5.452 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.832 5.754 8.278 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.385 7.419 7.981 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.297 6.622 6.820 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.595 2.537 6.636 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.729 3.357 7.735 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.991 3.731 7.809 1.00 0.00 H new ATOM 493 N HIS A 35 7.511 6.041 3.533 1.00 0.00 N ATOM 494 CA HIS A 35 8.453 5.430 2.601 1.00 0.00 C ATOM 495 C HIS A 35 8.805 6.395 1.474 1.00 0.00 C ATOM 496 O HIS A 35 9.279 5.983 0.414 1.00 0.00 O ATOM 497 CB HIS A 35 7.866 4.142 2.022 1.00 0.00 C ATOM 498 CG HIS A 35 7.186 3.282 3.041 1.00 0.00 C ATOM 499 ND1 HIS A 35 7.848 2.716 4.111 1.00 0.00 N ATOM 500 CD2 HIS A 35 5.894 2.893 3.152 1.00 0.00 C ATOM 501 CE1 HIS A 35 6.993 2.015 4.834 1.00 0.00 C ATOM 502 NE2 HIS A 35 5.800 2.106 4.273 1.00 0.00 N ATOM 0 H HIS A 35 6.598 6.254 3.131 1.00 0.00 H new ATOM 0 HA HIS A 35 9.365 5.191 3.148 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.151 4.398 1.240 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.664 3.569 1.550 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.842 2.822 4.312 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.087 3.153 2.483 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.229 1.462 5.731 1.00 0.00 H new