USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 365 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 52 LYS NZ :NH3+ 152:sc= 0.227 (180deg=-0.103) USER MOD Set 1.2: A 53 THR OG1 : rot 87:sc= 0.972 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 GLN : amide:sc= -4.27! C(o=-4.3!,f=-5.5!) USER MOD Single : A 19 THR OG1 : rot 77:sc= 0.959 USER MOD Single : A 24 LYS NZ :NH3+ 160:sc= -0.0132 (180deg=-0.111) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot -10:sc= 0.997 USER MOD Single : A 29 GLN : amide:sc= -2.91! C(o=-2.9!,f=-2.6!) USER MOD Single : A 30 LYS NZ :NH3+ -155:sc= 0.00414 (180deg=-0.917) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.0167 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 163:sc= -0.0331 (180deg=-0.271) USER MOD Single : A 43 MET CE :methyl -143:sc= -0.0185 (180deg=-0.535) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.154 X(o=-0.15,f=0) USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 15 -7.273 -10.460 -0.036 1.00 0.00 N ATOM 180 CA SER A 15 -8.502 -10.243 0.717 1.00 0.00 C ATOM 181 C SER A 15 -8.312 -9.148 1.762 1.00 0.00 C ATOM 182 O SER A 15 -7.200 -8.672 1.983 1.00 0.00 O ATOM 183 CB SER A 15 -8.945 -11.540 1.396 1.00 0.00 C ATOM 184 OG SER A 15 -10.322 -11.498 1.728 1.00 0.00 O ATOM 0 HA SER A 15 -9.276 -9.925 0.018 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.753 -12.384 0.734 1.00 0.00 H new ATOM 0 HB3 SER A 15 -8.355 -11.702 2.298 1.00 0.00 H new ATOM 0 HG SER A 15 -10.580 -12.339 2.159 1.00 0.00 H new ATOM 190 N ASN A 16 -9.408 -8.753 2.403 1.00 0.00 N ATOM 191 CA ASN A 16 -9.364 -7.714 3.425 1.00 0.00 C ATOM 192 C ASN A 16 -8.371 -8.076 4.526 1.00 0.00 C ATOM 193 O ASN A 16 -7.354 -7.406 4.704 1.00 0.00 O ATOM 194 CB ASN A 16 -10.754 -7.501 4.026 1.00 0.00 C ATOM 195 CG ASN A 16 -10.866 -6.187 4.775 1.00 0.00 C ATOM 196 OD1 ASN A 16 -10.975 -5.121 4.168 1.00 0.00 O ATOM 197 ND2 ASN A 16 -10.838 -6.257 6.100 1.00 0.00 N ATOM 0 H ASN A 16 -10.337 -9.137 2.232 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.035 -6.788 2.953 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.499 -7.527 3.230 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -10.983 -8.323 4.704 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -10.908 -5.406 6.657 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -10.746 -7.162 6.561 1.00 0.00 H new ATOM 204 N ASP A 17 -8.675 -9.140 5.262 1.00 0.00 N ATOM 205 CA ASP A 17 -7.809 -9.593 6.345 1.00 0.00 C ATOM 206 C ASP A 17 -6.396 -9.857 5.836 1.00 0.00 C ATOM 207 O ASP A 17 -5.417 -9.430 6.447 1.00 0.00 O ATOM 208 CB ASP A 17 -8.379 -10.859 6.986 1.00 0.00 C ATOM 209 CG ASP A 17 -9.869 -10.754 7.249 1.00 0.00 C ATOM 210 OD1 ASP A 17 -10.274 -9.859 8.020 1.00 0.00 O ATOM 211 OD2 ASP A 17 -10.629 -11.567 6.683 1.00 0.00 O ATOM 0 H ASP A 17 -9.514 -9.705 5.129 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.764 -8.804 7.096 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.187 -11.711 6.334 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.860 -11.053 7.925 1.00 0.00 H new ATOM 216 N GLN A 18 -6.298 -10.565 4.715 1.00 0.00 N ATOM 217 CA GLN A 18 -5.004 -10.888 4.126 1.00 0.00 C ATOM 218 C GLN A 18 -4.116 -9.650 4.052 1.00 0.00 C ATOM 219 O GLN A 18 -2.993 -9.647 4.558 1.00 0.00 O ATOM 220 CB GLN A 18 -5.190 -11.481 2.728 1.00 0.00 C ATOM 221 CG GLN A 18 -5.388 -12.988 2.728 1.00 0.00 C ATOM 222 CD GLN A 18 -5.685 -13.538 1.347 1.00 0.00 C ATOM 223 OE1 GLN A 18 -5.707 -12.797 0.363 1.00 0.00 O ATOM 224 NE2 GLN A 18 -5.916 -14.843 1.266 1.00 0.00 N ATOM 0 H GLN A 18 -7.099 -10.926 4.197 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.516 -11.625 4.764 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.051 -11.010 2.254 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.319 -11.237 2.120 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.492 -13.468 3.121 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.207 -13.243 3.400 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.888 -15.419 2.107 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.122 -15.269 0.363 1.00 0.00 H new ATOM 233 N THR A 19 -4.625 -8.599 3.418 1.00 0.00 N ATOM 234 CA THR A 19 -3.878 -7.356 3.276 1.00 0.00 C ATOM 235 C THR A 19 -3.453 -6.812 4.635 1.00 0.00 C ATOM 236 O THR A 19 -2.277 -6.521 4.857 1.00 0.00 O ATOM 237 CB THR A 19 -4.705 -6.283 2.543 1.00 0.00 C ATOM 238 OG1 THR A 19 -5.187 -6.802 1.298 1.00 0.00 O ATOM 239 CG2 THR A 19 -3.872 -5.036 2.289 1.00 0.00 C ATOM 0 H THR A 19 -5.553 -8.584 2.994 1.00 0.00 H new ATOM 0 HA THR A 19 -2.991 -7.587 2.686 1.00 0.00 H new ATOM 0 HB THR A 19 -5.550 -6.013 3.176 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.944 -7.401 1.465 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.478 -4.293 1.770 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.531 -4.626 3.240 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.009 -5.294 1.675 1.00 0.00 H new ATOM 247 N ILE A 20 -4.416 -6.677 5.541 1.00 0.00 N ATOM 248 CA ILE A 20 -4.139 -6.169 6.879 1.00 0.00 C ATOM 249 C ILE A 20 -2.828 -6.729 7.419 1.00 0.00 C ATOM 250 O ILE A 20 -1.847 -6.000 7.571 1.00 0.00 O ATOM 251 CB ILE A 20 -5.275 -6.518 7.859 1.00 0.00 C ATOM 252 CG1 ILE A 20 -6.585 -5.870 7.406 1.00 0.00 C ATOM 253 CG2 ILE A 20 -4.915 -6.070 9.268 1.00 0.00 C ATOM 254 CD1 ILE A 20 -7.804 -6.406 8.124 1.00 0.00 C ATOM 0 H ILE A 20 -5.394 -6.912 5.373 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.061 -5.085 6.795 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.410 -7.600 7.866 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.523 -4.794 7.566 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.707 -6.026 6.334 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.727 -6.323 9.949 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.003 -6.574 9.588 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.757 -4.992 9.278 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.696 -5.902 7.753 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.891 -7.477 7.943 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.704 -6.226 9.194 1.00 0.00 H new ATOM 266 N GLU A 21 -2.817 -8.027 7.705 1.00 0.00 N ATOM 267 CA GLU A 21 -1.625 -8.684 8.227 1.00 0.00 C ATOM 268 C GLU A 21 -0.437 -8.480 7.291 1.00 0.00 C ATOM 269 O GLU A 21 0.626 -8.019 7.710 1.00 0.00 O ATOM 270 CB GLU A 21 -1.883 -10.179 8.422 1.00 0.00 C ATOM 271 CG GLU A 21 -2.969 -10.482 9.441 1.00 0.00 C ATOM 272 CD GLU A 21 -2.775 -11.824 10.119 1.00 0.00 C ATOM 273 OE1 GLU A 21 -2.326 -12.772 9.440 1.00 0.00 O ATOM 274 OE2 GLU A 21 -3.073 -11.928 11.327 1.00 0.00 O ATOM 0 H GLU A 21 -3.620 -8.644 7.584 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.387 -8.235 9.191 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.162 -10.619 7.465 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.957 -10.661 8.736 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.983 -9.696 10.196 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.940 -10.466 8.947 1.00 0.00 H new ATOM 281 N LEU A 22 -0.625 -8.826 6.022 1.00 0.00 N ATOM 282 CA LEU A 22 0.430 -8.681 5.026 1.00 0.00 C ATOM 283 C LEU A 22 1.277 -7.443 5.304 1.00 0.00 C ATOM 284 O LEU A 22 2.481 -7.434 5.053 1.00 0.00 O ATOM 285 CB LEU A 22 -0.174 -8.594 3.623 1.00 0.00 C ATOM 286 CG LEU A 22 -0.525 -9.926 2.960 1.00 0.00 C ATOM 287 CD1 LEU A 22 -1.305 -9.694 1.675 1.00 0.00 C ATOM 288 CD2 LEU A 22 0.736 -10.732 2.682 1.00 0.00 C ATOM 0 H LEU A 22 -1.498 -9.209 5.659 1.00 0.00 H new ATOM 0 HA LEU A 22 1.073 -9.559 5.085 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.078 -7.988 3.675 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.528 -8.064 2.979 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.153 -10.496 3.644 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.546 -10.653 1.217 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.227 -9.158 1.901 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.702 -9.104 0.985 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.467 -11.677 2.210 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.390 -10.167 2.017 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.256 -10.930 3.620 1.00 0.00 H new ATOM 300 N GLU A 23 0.639 -6.401 5.828 1.00 0.00 N ATOM 301 CA GLU A 23 1.334 -5.159 6.142 1.00 0.00 C ATOM 302 C GLU A 23 1.973 -5.228 7.526 1.00 0.00 C ATOM 303 O GLU A 23 3.184 -5.062 7.673 1.00 0.00 O ATOM 304 CB GLU A 23 0.367 -3.975 6.073 1.00 0.00 C ATOM 305 CG GLU A 23 0.151 -3.447 4.665 1.00 0.00 C ATOM 306 CD GLU A 23 1.139 -2.358 4.293 1.00 0.00 C ATOM 307 OE1 GLU A 23 1.689 -1.717 5.213 1.00 0.00 O ATOM 308 OE2 GLU A 23 1.363 -2.148 3.082 1.00 0.00 O ATOM 0 H GLU A 23 -0.358 -6.393 6.044 1.00 0.00 H new ATOM 0 HA GLU A 23 2.123 -5.018 5.403 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.594 -4.277 6.490 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.748 -3.169 6.700 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.238 -4.270 3.955 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.863 -3.057 4.579 1.00 0.00 H new ATOM 315 N LYS A 24 1.150 -5.474 8.540 1.00 0.00 N ATOM 316 CA LYS A 24 1.632 -5.567 9.913 1.00 0.00 C ATOM 317 C LYS A 24 2.962 -6.310 9.973 1.00 0.00 C ATOM 318 O LYS A 24 3.753 -6.116 10.897 1.00 0.00 O ATOM 319 CB LYS A 24 0.599 -6.276 10.791 1.00 0.00 C ATOM 320 CG LYS A 24 -0.807 -5.720 10.646 1.00 0.00 C ATOM 321 CD LYS A 24 -1.740 -6.278 11.708 1.00 0.00 C ATOM 322 CE LYS A 24 -2.422 -7.553 11.236 1.00 0.00 C ATOM 323 NZ LYS A 24 -3.507 -7.978 12.164 1.00 0.00 N ATOM 0 H LYS A 24 0.145 -5.613 8.436 1.00 0.00 H new ATOM 0 HA LYS A 24 1.784 -4.555 10.288 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.589 -7.337 10.541 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.906 -6.198 11.834 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.779 -4.633 10.720 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.195 -5.962 9.656 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.176 -6.481 12.619 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.494 -5.532 11.960 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.837 -7.396 10.240 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.683 -8.350 11.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.156 -8.621 11.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.092 -8.468 12.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.031 -7.142 12.491 1.00 0.00 H new ATOM 337 N LYS A 25 3.205 -7.162 8.983 1.00 0.00 N ATOM 338 CA LYS A 25 4.441 -7.933 8.921 1.00 0.00 C ATOM 339 C LYS A 25 5.574 -7.099 8.332 1.00 0.00 C ATOM 340 O LYS A 25 6.610 -6.904 8.967 1.00 0.00 O ATOM 341 CB LYS A 25 4.236 -9.198 8.084 1.00 0.00 C ATOM 342 CG LYS A 25 5.328 -10.236 8.273 1.00 0.00 C ATOM 343 CD LYS A 25 5.425 -10.685 9.722 1.00 0.00 C ATOM 344 CE LYS A 25 6.099 -12.044 9.840 1.00 0.00 C ATOM 345 NZ LYS A 25 5.878 -12.658 11.178 1.00 0.00 N ATOM 0 H LYS A 25 2.561 -7.336 8.211 1.00 0.00 H new ATOM 0 HA LYS A 25 4.714 -8.217 9.937 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.275 -9.643 8.342 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.187 -8.922 7.031 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.126 -11.098 7.637 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.285 -9.821 7.955 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.987 -9.948 10.296 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.427 -10.734 10.157 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.713 -12.709 9.067 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.169 -11.935 9.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.353 -13.582 11.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.268 -12.036 11.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.858 -12.785 11.337 1.00 0.00 H new ATOM 359 N PHE A 26 5.369 -6.606 7.114 1.00 0.00 N ATOM 360 CA PHE A 26 6.373 -5.792 6.440 1.00 0.00 C ATOM 361 C PHE A 26 6.900 -4.701 7.366 1.00 0.00 C ATOM 362 O PHE A 26 8.068 -4.321 7.292 1.00 0.00 O ATOM 363 CB PHE A 26 5.785 -5.163 5.175 1.00 0.00 C ATOM 364 CG PHE A 26 6.570 -3.987 4.669 1.00 0.00 C ATOM 365 CD1 PHE A 26 6.464 -2.750 5.284 1.00 0.00 C ATOM 366 CD2 PHE A 26 7.416 -4.119 3.579 1.00 0.00 C ATOM 367 CE1 PHE A 26 7.185 -1.667 4.820 1.00 0.00 C ATOM 368 CE2 PHE A 26 8.140 -3.039 3.111 1.00 0.00 C ATOM 369 CZ PHE A 26 8.025 -1.811 3.733 1.00 0.00 C ATOM 0 H PHE A 26 4.517 -6.756 6.574 1.00 0.00 H new ATOM 0 HA PHE A 26 7.204 -6.441 6.163 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.735 -5.920 4.392 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.762 -4.846 5.378 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.810 -2.631 6.136 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.510 -5.077 3.090 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.092 -0.708 5.307 1.00 0.00 H new ATOM 0 HE2 PHE A 26 8.795 -3.155 2.260 1.00 0.00 H new ATOM 0 HZ PHE A 26 8.591 -0.965 3.370 1.00 0.00 H new ATOM 379 N GLU A 27 6.029 -4.201 8.238 1.00 0.00 N ATOM 380 CA GLU A 27 6.407 -3.152 9.178 1.00 0.00 C ATOM 381 C GLU A 27 7.481 -3.646 10.142 1.00 0.00 C ATOM 382 O GLU A 27 8.512 -2.998 10.328 1.00 0.00 O ATOM 383 CB GLU A 27 5.183 -2.674 9.962 1.00 0.00 C ATOM 384 CG GLU A 27 4.012 -2.276 9.079 1.00 0.00 C ATOM 385 CD GLU A 27 4.280 -1.008 8.291 1.00 0.00 C ATOM 386 OE1 GLU A 27 4.288 0.080 8.902 1.00 0.00 O ATOM 387 OE2 GLU A 27 4.482 -1.106 7.063 1.00 0.00 O ATOM 0 H GLU A 27 5.058 -4.505 8.313 1.00 0.00 H new ATOM 0 HA GLU A 27 6.813 -2.317 8.607 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.864 -3.466 10.639 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.468 -1.822 10.580 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.790 -3.089 8.388 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.126 -2.134 9.698 1.00 0.00 H new ATOM 394 N THR A 28 7.232 -4.799 10.755 1.00 0.00 N ATOM 395 CA THR A 28 8.176 -5.381 11.701 1.00 0.00 C ATOM 396 C THR A 28 9.407 -5.926 10.986 1.00 0.00 C ATOM 397 O THR A 28 10.495 -5.977 11.557 1.00 0.00 O ATOM 398 CB THR A 28 7.526 -6.514 12.518 1.00 0.00 C ATOM 399 OG1 THR A 28 6.995 -7.510 11.637 1.00 0.00 O ATOM 400 CG2 THR A 28 6.417 -5.973 13.407 1.00 0.00 C ATOM 0 H THR A 28 6.384 -5.348 10.613 1.00 0.00 H new ATOM 0 HA THR A 28 8.478 -4.582 12.378 1.00 0.00 H new ATOM 0 HB THR A 28 8.292 -6.961 13.152 1.00 0.00 H new ATOM 0 HG1 THR A 28 7.023 -7.179 10.715 1.00 0.00 H new ATOM 0 HG21 THR A 28 5.973 -6.791 13.974 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.830 -5.236 14.096 1.00 0.00 H new ATOM 0 HG23 THR A 28 5.652 -5.503 12.789 1.00 0.00 H new ATOM 408 N GLN A 29 9.226 -6.333 9.733 1.00 0.00 N ATOM 409 CA GLN A 29 10.323 -6.875 8.941 1.00 0.00 C ATOM 410 C GLN A 29 10.075 -6.663 7.451 1.00 0.00 C ATOM 411 O GLN A 29 9.140 -7.224 6.880 1.00 0.00 O ATOM 412 CB GLN A 29 10.503 -8.365 9.233 1.00 0.00 C ATOM 413 CG GLN A 29 11.940 -8.842 9.097 1.00 0.00 C ATOM 414 CD GLN A 29 12.049 -10.352 9.021 1.00 0.00 C ATOM 415 OE1 GLN A 29 11.342 -11.074 9.725 1.00 0.00 O ATOM 416 NE2 GLN A 29 12.938 -10.839 8.163 1.00 0.00 N ATOM 0 H GLN A 29 8.331 -6.297 9.246 1.00 0.00 H new ATOM 0 HA GLN A 29 11.234 -6.345 9.218 1.00 0.00 H new ATOM 0 HB2 GLN A 29 10.154 -8.573 10.244 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.873 -8.939 8.554 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.381 -8.404 8.201 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.520 -8.482 9.947 1.00 0.00 H new ATOM 0 HE21 GLN A 29 13.503 -10.204 7.599 1.00 0.00 H new ATOM 0 HE22 GLN A 29 13.056 -11.848 8.068 1.00 0.00 H new ATOM 425 N LYS A 30 10.918 -5.848 6.826 1.00 0.00 N ATOM 426 CA LYS A 30 10.792 -5.561 5.402 1.00 0.00 C ATOM 427 C LYS A 30 10.884 -6.842 4.579 1.00 0.00 C ATOM 428 O LYS A 30 10.298 -6.942 3.500 1.00 0.00 O ATOM 429 CB LYS A 30 11.879 -4.580 4.960 1.00 0.00 C ATOM 430 CG LYS A 30 11.883 -3.281 5.748 1.00 0.00 C ATOM 431 CD LYS A 30 10.783 -2.342 5.282 1.00 0.00 C ATOM 432 CE LYS A 30 10.452 -1.302 6.341 1.00 0.00 C ATOM 433 NZ LYS A 30 10.105 -1.930 7.646 1.00 0.00 N ATOM 0 H LYS A 30 11.697 -5.374 7.284 1.00 0.00 H new ATOM 0 HA LYS A 30 9.814 -5.110 5.233 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.853 -5.060 5.061 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.744 -4.353 3.902 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.753 -3.497 6.808 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.851 -2.791 5.639 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.094 -1.842 4.365 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.889 -2.918 5.044 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.304 -0.635 6.474 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.618 -0.689 6.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.500 -1.284 8.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.596 -2.821 7.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.976 -2.124 8.180 1.00 0.00 H new ATOM 447 N TYR A 31 11.620 -7.820 5.095 1.00 0.00 N ATOM 448 CA TYR A 31 11.789 -9.094 4.407 1.00 0.00 C ATOM 449 C TYR A 31 11.408 -10.259 5.316 1.00 0.00 C ATOM 450 O TYR A 31 11.158 -10.076 6.508 1.00 0.00 O ATOM 451 CB TYR A 31 13.235 -9.254 3.933 1.00 0.00 C ATOM 452 CG TYR A 31 13.517 -8.575 2.612 1.00 0.00 C ATOM 453 CD1 TYR A 31 13.388 -7.199 2.474 1.00 0.00 C ATOM 454 CD2 TYR A 31 13.915 -9.310 1.502 1.00 0.00 C ATOM 455 CE1 TYR A 31 13.644 -6.574 1.269 1.00 0.00 C ATOM 456 CE2 TYR A 31 14.176 -8.694 0.293 1.00 0.00 C ATOM 457 CZ TYR A 31 14.038 -7.326 0.182 1.00 0.00 C ATOM 458 OH TYR A 31 14.296 -6.708 -1.020 1.00 0.00 O ATOM 0 H TYR A 31 12.109 -7.755 5.988 1.00 0.00 H new ATOM 0 HA TYR A 31 11.127 -9.101 3.541 1.00 0.00 H new ATOM 0 HB2 TYR A 31 13.904 -8.847 4.691 1.00 0.00 H new ATOM 0 HB3 TYR A 31 13.464 -10.316 3.842 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.082 -6.607 3.324 1.00 0.00 H new ATOM 0 HD2 TYR A 31 14.022 -10.381 1.586 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.536 -5.503 1.179 1.00 0.00 H new ATOM 0 HE2 TYR A 31 14.486 -9.280 -0.560 1.00 0.00 H new ATOM 0 HH TYR A 31 14.563 -7.379 -1.682 1.00 0.00 H new ATOM 468 N LEU A 32 11.367 -11.458 4.745 1.00 0.00 N ATOM 469 CA LEU A 32 11.017 -12.654 5.502 1.00 0.00 C ATOM 470 C LEU A 32 11.704 -13.886 4.921 1.00 0.00 C ATOM 471 O LEU A 32 11.560 -14.189 3.737 1.00 0.00 O ATOM 472 CB LEU A 32 9.501 -12.855 5.505 1.00 0.00 C ATOM 473 CG LEU A 32 8.674 -11.716 6.101 1.00 0.00 C ATOM 474 CD1 LEU A 32 7.255 -11.744 5.555 1.00 0.00 C ATOM 475 CD2 LEU A 32 8.664 -11.801 7.620 1.00 0.00 C ATOM 0 H LEU A 32 11.572 -11.627 3.760 1.00 0.00 H new ATOM 0 HA LEU A 32 11.361 -12.518 6.527 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.174 -13.016 4.478 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.277 -13.768 6.057 1.00 0.00 H new ATOM 0 HG LEU A 32 9.134 -10.771 5.813 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.681 -10.926 5.991 1.00 0.00 H new ATOM 0 HD12 LEU A 32 7.280 -11.633 4.471 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.785 -12.693 5.812 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.070 -10.982 8.026 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.229 -12.752 7.928 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.685 -11.730 7.995 1.00 0.00 H new ATOM 487 N SER A 33 12.449 -14.595 5.764 1.00 0.00 N ATOM 488 CA SER A 33 13.159 -15.793 5.334 1.00 0.00 C ATOM 489 C SER A 33 12.184 -16.847 4.818 1.00 0.00 C ATOM 490 O SER A 33 11.011 -16.879 5.189 1.00 0.00 O ATOM 491 CB SER A 33 13.982 -16.366 6.489 1.00 0.00 C ATOM 492 OG SER A 33 14.595 -15.333 7.241 1.00 0.00 O ATOM 0 H SER A 33 12.576 -14.360 6.748 1.00 0.00 H new ATOM 0 HA SER A 33 13.830 -15.515 4.521 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.339 -16.960 7.138 1.00 0.00 H new ATOM 0 HB3 SER A 33 14.746 -17.037 6.097 1.00 0.00 H new ATOM 0 HG SER A 33 15.114 -15.726 7.974 1.00 0.00 H new ATOM 498 N PRO A 34 12.680 -17.731 3.939 1.00 0.00 N ATOM 499 CA PRO A 34 11.870 -18.803 3.352 1.00 0.00 C ATOM 500 C PRO A 34 11.069 -19.565 4.402 1.00 0.00 C ATOM 501 O PRO A 34 9.887 -19.860 4.222 1.00 0.00 O ATOM 502 CB PRO A 34 12.911 -19.719 2.704 1.00 0.00 C ATOM 503 CG PRO A 34 14.069 -18.829 2.409 1.00 0.00 C ATOM 504 CD PRO A 34 14.069 -17.752 3.450 1.00 0.00 C ATOM 0 HA PRO A 34 11.128 -18.418 2.653 1.00 0.00 H new ATOM 0 HB2 PRO A 34 13.196 -20.530 3.374 1.00 0.00 H new ATOM 0 HB3 PRO A 34 12.523 -20.178 1.795 1.00 0.00 H new ATOM 0 HG2 PRO A 34 15.003 -19.390 2.434 1.00 0.00 H new ATOM 0 HG3 PRO A 34 13.982 -18.400 1.411 1.00 0.00 H new ATOM 0 HD2 PRO A 34 14.772 -17.973 4.253 1.00 0.00 H new ATOM 0 HD3 PRO A 34 14.359 -16.789 3.029 1.00 0.00 H new ATOM 512 N PRO A 35 11.725 -19.892 5.525 1.00 0.00 N ATOM 513 CA PRO A 35 11.092 -20.624 6.626 1.00 0.00 C ATOM 514 C PRO A 35 9.740 -20.035 7.012 1.00 0.00 C ATOM 515 O PRO A 35 8.784 -20.767 7.267 1.00 0.00 O ATOM 516 CB PRO A 35 12.091 -20.468 7.776 1.00 0.00 C ATOM 517 CG PRO A 35 13.407 -20.261 7.109 1.00 0.00 C ATOM 518 CD PRO A 35 13.134 -19.573 5.807 1.00 0.00 C ATOM 0 HA PRO A 35 10.885 -21.661 6.360 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.833 -19.622 8.413 1.00 0.00 H new ATOM 0 HB3 PRO A 35 12.104 -21.353 8.412 1.00 0.00 H new ATOM 0 HG2 PRO A 35 14.065 -19.657 7.734 1.00 0.00 H new ATOM 0 HG3 PRO A 35 13.910 -21.214 6.944 1.00 0.00 H new ATOM 0 HD2 PRO A 35 13.292 -18.497 5.883 1.00 0.00 H new ATOM 0 HD3 PRO A 35 13.792 -19.937 5.018 1.00 0.00 H new ATOM 526 N GLU A 36 9.667 -18.708 7.053 1.00 0.00 N ATOM 527 CA GLU A 36 8.431 -18.022 7.409 1.00 0.00 C ATOM 528 C GLU A 36 7.534 -17.848 6.186 1.00 0.00 C ATOM 529 O GLU A 36 6.459 -18.443 6.102 1.00 0.00 O ATOM 530 CB GLU A 36 8.739 -16.657 8.027 1.00 0.00 C ATOM 531 CG GLU A 36 9.830 -16.699 9.083 1.00 0.00 C ATOM 532 CD GLU A 36 9.290 -16.990 10.470 1.00 0.00 C ATOM 533 OE1 GLU A 36 8.434 -16.216 10.948 1.00 0.00 O ATOM 534 OE2 GLU A 36 9.723 -17.992 11.077 1.00 0.00 O ATOM 0 H GLU A 36 10.449 -18.087 6.844 1.00 0.00 H new ATOM 0 HA GLU A 36 7.904 -18.634 8.141 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.037 -15.969 7.236 1.00 0.00 H new ATOM 0 HB3 GLU A 36 7.829 -16.256 8.473 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.561 -17.462 8.815 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.356 -15.744 9.095 1.00 0.00 H new ATOM 541 N ARG A 37 7.984 -17.029 5.242 1.00 0.00 N ATOM 542 CA ARG A 37 7.222 -16.775 4.025 1.00 0.00 C ATOM 543 C ARG A 37 6.457 -18.022 3.592 1.00 0.00 C ATOM 544 O ARG A 37 5.335 -17.934 3.094 1.00 0.00 O ATOM 545 CB ARG A 37 8.154 -16.319 2.900 1.00 0.00 C ATOM 546 CG ARG A 37 7.464 -15.474 1.842 1.00 0.00 C ATOM 547 CD ARG A 37 8.393 -15.171 0.678 1.00 0.00 C ATOM 548 NE ARG A 37 9.155 -16.347 0.265 1.00 0.00 N ATOM 549 CZ ARG A 37 10.301 -16.715 0.827 1.00 0.00 C ATOM 550 NH1 ARG A 37 10.815 -16.002 1.821 1.00 0.00 N ATOM 551 NH2 ARG A 37 10.935 -17.797 0.397 1.00 0.00 N ATOM 0 H ARG A 37 8.872 -16.530 5.296 1.00 0.00 H new ATOM 0 HA ARG A 37 6.503 -15.983 4.235 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.976 -15.747 3.330 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.591 -17.197 2.424 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.580 -15.997 1.477 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.121 -14.540 2.287 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.809 -14.803 -0.166 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.081 -14.374 0.961 1.00 0.00 H new ATOM 0 HE ARG A 37 8.787 -16.917 -0.497 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.330 -15.169 2.155 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.695 -16.287 2.251 1.00 0.00 H new ATOM 0 HH21 ARG A 37 10.543 -18.348 -0.366 1.00 0.00 H new ATOM 0 HH22 ARG A 37 11.815 -18.078 0.830 1.00 0.00 H new ATOM 565 N LYS A 38 7.073 -19.184 3.784 1.00 0.00 N ATOM 566 CA LYS A 38 6.451 -20.450 3.414 1.00 0.00 C ATOM 567 C LYS A 38 5.191 -20.698 4.238 1.00 0.00 C ATOM 568 O LYS A 38 4.133 -21.009 3.691 1.00 0.00 O ATOM 569 CB LYS A 38 7.438 -21.603 3.613 1.00 0.00 C ATOM 570 CG LYS A 38 8.472 -21.715 2.506 1.00 0.00 C ATOM 571 CD LYS A 38 9.716 -22.449 2.978 1.00 0.00 C ATOM 572 CE LYS A 38 9.476 -23.948 3.074 1.00 0.00 C ATOM 573 NZ LYS A 38 10.753 -24.715 3.074 1.00 0.00 N ATOM 0 H LYS A 38 8.003 -19.275 4.194 1.00 0.00 H new ATOM 0 HA LYS A 38 6.171 -20.396 2.362 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.951 -21.471 4.566 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.883 -22.539 3.676 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.039 -22.240 1.654 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.746 -20.718 2.160 1.00 0.00 H new ATOM 0 HD2 LYS A 38 10.538 -22.254 2.289 1.00 0.00 H new ATOM 0 HD3 LYS A 38 10.019 -22.065 3.952 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.919 -24.169 3.985 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.858 -24.271 2.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.547 -25.732 3.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 11.273 -24.524 2.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.332 -24.425 3.888 1.00 0.00 H new ATOM 587 N ARG A 39 5.312 -20.557 5.553 1.00 0.00 N ATOM 588 CA ARG A 39 4.183 -20.766 6.451 1.00 0.00 C ATOM 589 C ARG A 39 3.152 -19.651 6.296 1.00 0.00 C ATOM 590 O ARG A 39 1.947 -19.905 6.269 1.00 0.00 O ATOM 591 CB ARG A 39 4.663 -20.833 7.902 1.00 0.00 C ATOM 592 CG ARG A 39 5.688 -21.926 8.155 1.00 0.00 C ATOM 593 CD ARG A 39 6.567 -21.599 9.352 1.00 0.00 C ATOM 594 NE ARG A 39 7.218 -22.789 9.894 1.00 0.00 N ATOM 595 CZ ARG A 39 8.194 -22.748 10.793 1.00 0.00 C ATOM 596 NH1 ARG A 39 8.630 -21.582 11.250 1.00 0.00 N ATOM 597 NH2 ARG A 39 8.736 -23.874 11.238 1.00 0.00 N ATOM 0 H ARG A 39 6.181 -20.299 6.021 1.00 0.00 H new ATOM 0 HA ARG A 39 3.712 -21.713 6.188 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.095 -19.871 8.178 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.804 -20.995 8.553 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.177 -22.873 8.326 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.310 -22.055 7.269 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.325 -20.873 9.058 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.962 -21.131 10.129 1.00 0.00 H new ATOM 0 HE ARG A 39 6.905 -23.702 9.563 1.00 0.00 H new ATOM 0 HH11 ARG A 39 8.215 -20.714 10.911 1.00 0.00 H new ATOM 0 HH12 ARG A 39 9.380 -21.553 11.941 1.00 0.00 H new ATOM 0 HH21 ARG A 39 8.403 -24.773 10.889 1.00 0.00 H new ATOM 0 HH22 ARG A 39 9.486 -23.841 11.929 1.00 0.00 H new ATOM 611 N LEU A 40 3.633 -18.417 6.196 1.00 0.00 N ATOM 612 CA LEU A 40 2.754 -17.263 6.044 1.00 0.00 C ATOM 613 C LEU A 40 1.766 -17.478 4.902 1.00 0.00 C ATOM 614 O LEU A 40 0.567 -17.245 5.054 1.00 0.00 O ATOM 615 CB LEU A 40 3.578 -15.999 5.789 1.00 0.00 C ATOM 616 CG LEU A 40 2.840 -14.671 5.961 1.00 0.00 C ATOM 617 CD1 LEU A 40 2.468 -14.451 7.419 1.00 0.00 C ATOM 618 CD2 LEU A 40 3.690 -13.519 5.445 1.00 0.00 C ATOM 0 H LEU A 40 4.627 -18.190 6.217 1.00 0.00 H new ATOM 0 HA LEU A 40 2.191 -17.142 6.969 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.435 -16.006 6.463 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.971 -16.044 4.773 1.00 0.00 H new ATOM 0 HG LEU A 40 1.921 -14.709 5.376 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.944 -13.501 7.521 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.821 -15.261 7.756 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.373 -14.433 8.027 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.150 -12.581 5.575 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.626 -13.479 6.003 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.904 -13.670 4.387 1.00 0.00 H new ATOM 630 N ALA A 41 2.277 -17.925 3.760 1.00 0.00 N ATOM 631 CA ALA A 41 1.439 -18.175 2.594 1.00 0.00 C ATOM 632 C ALA A 41 0.324 -19.163 2.921 1.00 0.00 C ATOM 633 O ALA A 41 -0.726 -19.166 2.278 1.00 0.00 O ATOM 634 CB ALA A 41 2.283 -18.693 1.439 1.00 0.00 C ATOM 0 H ALA A 41 3.268 -18.122 3.617 1.00 0.00 H new ATOM 0 HA ALA A 41 0.979 -17.232 2.299 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.644 -18.875 0.575 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.040 -17.952 1.181 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.770 -19.623 1.733 1.00 0.00 H new ATOM 640 N LYS A 42 0.558 -20.001 3.925 1.00 0.00 N ATOM 641 CA LYS A 42 -0.426 -20.994 4.339 1.00 0.00 C ATOM 642 C LYS A 42 -1.399 -20.404 5.355 1.00 0.00 C ATOM 643 O LYS A 42 -2.539 -20.854 5.469 1.00 0.00 O ATOM 644 CB LYS A 42 0.273 -22.217 4.938 1.00 0.00 C ATOM 645 CG LYS A 42 -0.682 -23.216 5.567 1.00 0.00 C ATOM 646 CD LYS A 42 -1.351 -24.085 4.516 1.00 0.00 C ATOM 647 CE LYS A 42 -2.446 -24.950 5.123 1.00 0.00 C ATOM 648 NZ LYS A 42 -3.587 -24.132 5.619 1.00 0.00 N ATOM 0 H LYS A 42 1.422 -20.012 4.468 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.989 -21.301 3.457 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.845 -22.717 4.157 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.986 -21.884 5.692 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -0.139 -23.847 6.270 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.443 -22.684 6.138 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.775 -23.453 3.736 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.605 -24.721 4.040 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.805 -25.659 4.377 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -2.033 -25.534 5.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.418 -24.742 5.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -3.329 -23.690 6.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -3.812 -23.392 4.924 1.00 0.00 H new ATOM 662 N MET A 43 -0.942 -19.395 6.089 1.00 0.00 N ATOM 663 CA MET A 43 -1.775 -18.743 7.093 1.00 0.00 C ATOM 664 C MET A 43 -2.729 -17.745 6.443 1.00 0.00 C ATOM 665 O MET A 43 -3.932 -17.758 6.708 1.00 0.00 O ATOM 666 CB MET A 43 -0.901 -18.031 8.127 1.00 0.00 C ATOM 667 CG MET A 43 -1.678 -17.095 9.038 1.00 0.00 C ATOM 668 SD MET A 43 -0.874 -16.853 10.634 1.00 0.00 S ATOM 669 CE MET A 43 -0.053 -15.284 10.366 1.00 0.00 C ATOM 0 H MET A 43 -0.000 -19.011 6.008 1.00 0.00 H new ATOM 0 HA MET A 43 -2.365 -19.510 7.593 1.00 0.00 H new ATOM 0 HB2 MET A 43 -0.392 -18.778 8.736 1.00 0.00 H new ATOM 0 HB3 MET A 43 -0.129 -17.462 7.608 1.00 0.00 H new ATOM 0 HG2 MET A 43 -1.796 -16.130 8.545 1.00 0.00 H new ATOM 0 HG3 MET A 43 -2.679 -17.497 9.197 1.00 0.00 H new ATOM 0 HE1 MET A 43 0.915 -15.289 10.868 1.00 0.00 H new ATOM 0 HE2 MET A 43 0.093 -15.128 9.297 1.00 0.00 H new ATOM 0 HE3 MET A 43 -0.666 -14.479 10.770 1.00 0.00 H new ATOM 679 N LEU A 44 -2.185 -16.882 5.592 1.00 0.00 N ATOM 680 CA LEU A 44 -2.989 -15.877 4.904 1.00 0.00 C ATOM 681 C LEU A 44 -3.608 -16.451 3.634 1.00 0.00 C ATOM 682 O LEU A 44 -4.333 -15.759 2.919 1.00 0.00 O ATOM 683 CB LEU A 44 -2.131 -14.658 4.561 1.00 0.00 C ATOM 684 CG LEU A 44 -1.297 -14.080 5.706 1.00 0.00 C ATOM 685 CD1 LEU A 44 -0.220 -13.153 5.166 1.00 0.00 C ATOM 686 CD2 LEU A 44 -2.188 -13.345 6.696 1.00 0.00 C ATOM 0 H LEU A 44 -1.192 -16.858 5.362 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.794 -15.571 5.572 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.457 -14.930 3.749 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.786 -13.873 4.183 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.810 -14.904 6.228 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.363 -12.751 5.995 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.436 -13.709 4.496 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.686 -12.333 4.619 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.578 -12.940 7.504 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.703 -12.530 6.187 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.923 -14.037 7.108 1.00 0.00 H new ATOM 698 N GLN A 45 -3.320 -17.719 3.362 1.00 0.00 N ATOM 699 CA GLN A 45 -3.851 -18.386 2.179 1.00 0.00 C ATOM 700 C GLN A 45 -3.293 -17.760 0.905 1.00 0.00 C ATOM 701 O GLN A 45 -4.002 -17.620 -0.092 1.00 0.00 O ATOM 702 CB GLN A 45 -5.379 -18.314 2.170 1.00 0.00 C ATOM 703 CG GLN A 45 -6.018 -18.799 3.461 1.00 0.00 C ATOM 704 CD GLN A 45 -7.524 -18.940 3.349 1.00 0.00 C ATOM 705 OE1 GLN A 45 -8.276 -18.123 3.881 1.00 0.00 O ATOM 706 NE2 GLN A 45 -7.971 -19.980 2.656 1.00 0.00 N ATOM 0 H GLN A 45 -2.722 -18.305 3.944 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.544 -19.431 2.213 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.685 -17.284 1.988 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.758 -18.911 1.340 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.586 -19.761 3.737 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.781 -18.101 4.264 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -7.311 -20.632 2.232 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -8.974 -20.127 2.547 1.00 0.00 H new ATOM 715 N LEU A 46 -2.019 -17.384 0.945 1.00 0.00 N ATOM 716 CA LEU A 46 -1.365 -16.772 -0.206 1.00 0.00 C ATOM 717 C LEU A 46 -0.262 -17.675 -0.749 1.00 0.00 C ATOM 718 O LEU A 46 -0.017 -18.759 -0.221 1.00 0.00 O ATOM 719 CB LEU A 46 -0.783 -15.411 0.177 1.00 0.00 C ATOM 720 CG LEU A 46 -1.739 -14.446 0.880 1.00 0.00 C ATOM 721 CD1 LEU A 46 -0.993 -13.213 1.364 1.00 0.00 C ATOM 722 CD2 LEU A 46 -2.878 -14.052 -0.050 1.00 0.00 C ATOM 0 H LEU A 46 -1.419 -17.492 1.762 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.113 -16.633 -0.987 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.077 -15.576 0.826 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.412 -14.929 -0.728 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.163 -14.952 1.747 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.690 -12.538 1.861 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.213 -13.511 2.065 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.540 -12.704 0.513 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -3.548 -13.365 0.467 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.472 -13.565 -0.936 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.430 -14.944 -0.347 1.00 0.00 H new ATOM 734 N SER A 47 0.402 -17.219 -1.807 1.00 0.00 N ATOM 735 CA SER A 47 1.478 -17.986 -2.423 1.00 0.00 C ATOM 736 C SER A 47 2.835 -17.353 -2.126 1.00 0.00 C ATOM 737 O SER A 47 2.931 -16.150 -1.887 1.00 0.00 O ATOM 738 CB SER A 47 1.266 -18.078 -3.935 1.00 0.00 C ATOM 739 OG SER A 47 0.406 -19.155 -4.264 1.00 0.00 O ATOM 0 H SER A 47 0.213 -16.322 -2.255 1.00 0.00 H new ATOM 0 HA SER A 47 1.464 -18.990 -1.999 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.842 -17.144 -4.304 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.227 -18.210 -4.433 1.00 0.00 H new ATOM 0 HG SER A 47 0.285 -19.192 -5.236 1.00 0.00 H new ATOM 745 N GLU A 48 3.880 -18.174 -2.142 1.00 0.00 N ATOM 746 CA GLU A 48 5.231 -17.695 -1.874 1.00 0.00 C ATOM 747 C GLU A 48 5.550 -16.465 -2.719 1.00 0.00 C ATOM 748 O GLU A 48 6.136 -15.499 -2.230 1.00 0.00 O ATOM 749 CB GLU A 48 6.252 -18.800 -2.155 1.00 0.00 C ATOM 750 CG GLU A 48 6.363 -19.824 -1.038 1.00 0.00 C ATOM 751 CD GLU A 48 7.372 -20.914 -1.345 1.00 0.00 C ATOM 752 OE1 GLU A 48 8.140 -20.754 -2.316 1.00 0.00 O ATOM 753 OE2 GLU A 48 7.392 -21.927 -0.615 1.00 0.00 O ATOM 0 H GLU A 48 3.817 -19.173 -2.338 1.00 0.00 H new ATOM 0 HA GLU A 48 5.288 -17.416 -0.822 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.978 -19.310 -3.078 1.00 0.00 H new ATOM 0 HB3 GLU A 48 7.230 -18.347 -2.319 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.648 -19.320 -0.115 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.386 -20.276 -0.866 1.00 0.00 H new ATOM 760 N ARG A 49 5.161 -16.510 -3.989 1.00 0.00 N ATOM 761 CA ARG A 49 5.407 -15.401 -4.902 1.00 0.00 C ATOM 762 C ARG A 49 4.573 -14.183 -4.516 1.00 0.00 C ATOM 763 O ARG A 49 5.009 -13.044 -4.677 1.00 0.00 O ATOM 764 CB ARG A 49 5.087 -15.816 -6.340 1.00 0.00 C ATOM 765 CG ARG A 49 3.648 -15.545 -6.746 1.00 0.00 C ATOM 766 CD ARG A 49 3.242 -16.381 -7.949 1.00 0.00 C ATOM 767 NE ARG A 49 2.840 -17.732 -7.567 1.00 0.00 N ATOM 768 CZ ARG A 49 2.334 -18.617 -8.418 1.00 0.00 C ATOM 769 NH1 ARG A 49 2.170 -18.296 -9.694 1.00 0.00 N ATOM 770 NH2 ARG A 49 1.991 -19.827 -7.994 1.00 0.00 N ATOM 0 H ARG A 49 4.674 -17.302 -4.409 1.00 0.00 H new ATOM 0 HA ARG A 49 6.462 -15.134 -4.833 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.753 -15.285 -7.019 1.00 0.00 H new ATOM 0 HB3 ARG A 49 5.294 -16.880 -6.457 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.985 -15.764 -5.909 1.00 0.00 H new ATOM 0 HG3 ARG A 49 3.528 -14.487 -6.979 1.00 0.00 H new ATOM 0 HD2 ARG A 49 2.419 -15.891 -8.469 1.00 0.00 H new ATOM 0 HD3 ARG A 49 4.075 -16.435 -8.650 1.00 0.00 H new ATOM 0 HE ARG A 49 2.954 -18.011 -6.593 1.00 0.00 H new ATOM 0 HH11 ARG A 49 2.433 -17.367 -10.024 1.00 0.00 H new ATOM 0 HH12 ARG A 49 1.781 -18.978 -10.345 1.00 0.00 H new ATOM 0 HH21 ARG A 49 2.116 -20.078 -7.013 1.00 0.00 H new ATOM 0 HH22 ARG A 49 1.602 -20.506 -8.649 1.00 0.00 H new ATOM 784 N GLN A 50 3.371 -14.433 -4.006 1.00 0.00 N ATOM 785 CA GLN A 50 2.476 -13.356 -3.597 1.00 0.00 C ATOM 786 C GLN A 50 2.989 -12.670 -2.336 1.00 0.00 C ATOM 787 O GLN A 50 2.752 -11.481 -2.122 1.00 0.00 O ATOM 788 CB GLN A 50 1.066 -13.899 -3.359 1.00 0.00 C ATOM 789 CG GLN A 50 0.204 -13.924 -4.611 1.00 0.00 C ATOM 790 CD GLN A 50 -1.277 -13.996 -4.298 1.00 0.00 C ATOM 791 OE1 GLN A 50 -2.026 -13.054 -4.560 1.00 0.00 O ATOM 792 NE2 GLN A 50 -1.710 -15.118 -3.734 1.00 0.00 N ATOM 0 H GLN A 50 2.995 -15.371 -3.866 1.00 0.00 H new ATOM 0 HA GLN A 50 2.444 -12.620 -4.401 1.00 0.00 H new ATOM 0 HB2 GLN A 50 1.138 -14.910 -2.957 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.574 -13.289 -2.601 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.403 -13.031 -5.203 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.484 -14.781 -5.223 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.055 -15.874 -3.534 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.697 -15.224 -3.501 1.00 0.00 H new ATOM 801 N VAL A 51 3.695 -13.428 -1.502 1.00 0.00 N ATOM 802 CA VAL A 51 4.243 -12.893 -0.261 1.00 0.00 C ATOM 803 C VAL A 51 5.633 -12.306 -0.481 1.00 0.00 C ATOM 804 O VAL A 51 6.061 -11.407 0.242 1.00 0.00 O ATOM 805 CB VAL A 51 4.322 -13.976 0.831 1.00 0.00 C ATOM 806 CG1 VAL A 51 4.815 -13.380 2.141 1.00 0.00 C ATOM 807 CG2 VAL A 51 2.969 -14.645 1.016 1.00 0.00 C ATOM 0 H VAL A 51 3.901 -14.414 -1.663 1.00 0.00 H new ATOM 0 HA VAL A 51 3.567 -12.104 0.069 1.00 0.00 H new ATOM 0 HB VAL A 51 5.037 -14.735 0.514 1.00 0.00 H new ATOM 0 HG11 VAL A 51 4.864 -14.161 2.900 1.00 0.00 H new ATOM 0 HG12 VAL A 51 5.807 -12.952 1.996 1.00 0.00 H new ATOM 0 HG13 VAL A 51 4.128 -12.599 2.467 1.00 0.00 H new ATOM 0 HG21 VAL A 51 3.043 -15.408 1.791 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.231 -13.899 1.310 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.661 -15.109 0.079 1.00 0.00 H new ATOM 817 N LYS A 52 6.333 -12.821 -1.486 1.00 0.00 N ATOM 818 CA LYS A 52 7.675 -12.348 -1.805 1.00 0.00 C ATOM 819 C LYS A 52 7.619 -11.120 -2.709 1.00 0.00 C ATOM 820 O LYS A 52 8.508 -10.269 -2.673 1.00 0.00 O ATOM 821 CB LYS A 52 8.481 -13.458 -2.485 1.00 0.00 C ATOM 822 CG LYS A 52 8.320 -13.489 -3.995 1.00 0.00 C ATOM 823 CD LYS A 52 9.350 -12.609 -4.683 1.00 0.00 C ATOM 824 CE LYS A 52 9.684 -13.126 -6.074 1.00 0.00 C ATOM 825 NZ LYS A 52 8.466 -13.276 -6.918 1.00 0.00 N ATOM 0 H LYS A 52 5.993 -13.566 -2.094 1.00 0.00 H new ATOM 0 HA LYS A 52 8.166 -12.069 -0.873 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.536 -13.330 -2.243 1.00 0.00 H new ATOM 0 HB3 LYS A 52 8.175 -14.421 -2.076 1.00 0.00 H new ATOM 0 HG2 LYS A 52 8.419 -14.514 -4.352 1.00 0.00 H new ATOM 0 HG3 LYS A 52 7.318 -13.154 -4.262 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.970 -11.590 -4.754 1.00 0.00 H new ATOM 0 HD3 LYS A 52 10.257 -12.570 -4.080 1.00 0.00 H new ATOM 0 HE2 LYS A 52 10.379 -12.441 -6.559 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.190 -14.088 -5.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 8.721 -13.160 -7.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 8.057 -14.221 -6.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.768 -12.552 -6.653 1.00 0.00 H new ATOM 839 N THR A 53 6.567 -11.034 -3.518 1.00 0.00 N ATOM 840 CA THR A 53 6.395 -9.910 -4.430 1.00 0.00 C ATOM 841 C THR A 53 5.834 -8.693 -3.703 1.00 0.00 C ATOM 842 O THR A 53 6.433 -7.618 -3.721 1.00 0.00 O ATOM 843 CB THR A 53 5.459 -10.273 -5.598 1.00 0.00 C ATOM 844 OG1 THR A 53 6.088 -11.238 -6.449 1.00 0.00 O ATOM 845 CG2 THR A 53 5.097 -9.036 -6.406 1.00 0.00 C ATOM 0 H THR A 53 5.822 -11.729 -3.560 1.00 0.00 H new ATOM 0 HA THR A 53 7.382 -9.670 -4.826 1.00 0.00 H new ATOM 0 HB THR A 53 4.545 -10.697 -5.183 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.914 -12.139 -6.106 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.435 -9.317 -7.225 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.592 -8.316 -5.762 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.004 -8.587 -6.810 1.00 0.00 H new ATOM 853 N TRP A 54 4.683 -8.870 -3.064 1.00 0.00 N ATOM 854 CA TRP A 54 4.042 -7.785 -2.330 1.00 0.00 C ATOM 855 C TRP A 54 5.066 -6.993 -1.525 1.00 0.00 C ATOM 856 O TRP A 54 5.250 -5.795 -1.744 1.00 0.00 O ATOM 857 CB TRP A 54 2.962 -8.340 -1.400 1.00 0.00 C ATOM 858 CG TRP A 54 2.114 -7.275 -0.773 1.00 0.00 C ATOM 859 CD1 TRP A 54 0.942 -6.769 -1.259 1.00 0.00 C ATOM 860 CD2 TRP A 54 2.373 -6.584 0.454 1.00 0.00 C ATOM 861 NE1 TRP A 54 0.457 -5.805 -0.408 1.00 0.00 N ATOM 862 CE2 TRP A 54 1.316 -5.674 0.651 1.00 0.00 C ATOM 863 CE3 TRP A 54 3.394 -6.648 1.406 1.00 0.00 C ATOM 864 CZ2 TRP A 54 1.254 -4.835 1.761 1.00 0.00 C ATOM 865 CZ3 TRP A 54 3.331 -5.814 2.507 1.00 0.00 C ATOM 866 CH2 TRP A 54 2.267 -4.918 2.677 1.00 0.00 C ATOM 0 H TRP A 54 4.175 -9.754 -3.039 1.00 0.00 H new ATOM 0 HA TRP A 54 3.579 -7.114 -3.053 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.322 -9.020 -1.963 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.436 -8.927 -0.613 1.00 0.00 H new ATOM 0 HD1 TRP A 54 0.466 -7.081 -2.177 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -0.403 -5.273 -0.543 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.217 -7.336 1.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.435 -4.143 1.894 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.115 -5.854 3.249 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.246 -4.280 3.548 1.00 0.00 H new ATOM 877 N PHE A 55 5.731 -7.668 -0.594 1.00 0.00 N ATOM 878 CA PHE A 55 6.737 -7.026 0.245 1.00 0.00 C ATOM 879 C PHE A 55 7.699 -6.196 -0.600 1.00 0.00 C ATOM 880 O PHE A 55 7.855 -4.995 -0.380 1.00 0.00 O ATOM 881 CB PHE A 55 7.514 -8.076 1.040 1.00 0.00 C ATOM 882 CG PHE A 55 6.787 -8.564 2.260 1.00 0.00 C ATOM 883 CD1 PHE A 55 5.636 -9.326 2.139 1.00 0.00 C ATOM 884 CD2 PHE A 55 7.253 -8.259 3.529 1.00 0.00 C ATOM 885 CE1 PHE A 55 4.965 -9.777 3.260 1.00 0.00 C ATOM 886 CE2 PHE A 55 6.586 -8.707 4.653 1.00 0.00 C ATOM 887 CZ PHE A 55 5.440 -9.466 4.519 1.00 0.00 C ATOM 0 H PHE A 55 5.592 -8.660 -0.401 1.00 0.00 H new ATOM 0 HA PHE A 55 6.225 -6.361 0.940 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.729 -8.925 0.391 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.473 -7.655 1.343 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.259 -9.570 1.157 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.148 -7.664 3.641 1.00 0.00 H new ATOM 0 HE1 PHE A 55 4.070 -10.372 3.152 1.00 0.00 H new ATOM 0 HE2 PHE A 55 6.961 -8.464 5.636 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.917 -9.816 5.397 1.00 0.00 H new