USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 475 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 36 SER OG : rot 180:sc= 0.0166 USER MOD Set 1.2: A 39 GLN : amide:sc= -1.43 K(o=-3.5,f=-7.4!) USER MOD Set 1.3: A 89 MET CE :methyl -129:sc= -2.13 (180deg=-4.28!) USER MOD Set 2.1: A 28 SER OG : rot 140:sc= -3.13 USER MOD Set 2.2: A 66 MET CE :methyl -148:sc= -1.75! (180deg=-4.08!) USER MOD Set 3.1: A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 50 TYR OH : rot -117:sc= 0.587 USER MOD Single : A 14 GLN : amide:sc=-0.00139 K(o=-0.0014,f=-1.1) USER MOD Single : A 15 ASN : amide:sc= -0.126 X(o=-0.13,f=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -75:sc= 0.103 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.281 USER MOD Single : A 46 SER OG : rot 49:sc= 0.543 USER MOD Single : A 56 GLN : amide:sc= -0.66 K(o=-0.66,f=-2.1) USER MOD Single : A 64 GLN :FLIP amide:sc= -0.567 F(o=-1.2,f=-0.57) USER MOD Single : A 86 MET CE :methyl 150:sc= 0 (180deg=-0.829) USER MOD Single : A 87 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 149 N TRP A 11 1.754 -9.911 1.328 1.00 0.00 N ATOM 150 CA TRP A 11 0.711 -9.477 2.252 1.00 0.00 C ATOM 151 C TRP A 11 -0.390 -10.537 2.357 1.00 0.00 C ATOM 152 O TRP A 11 -0.604 -11.317 1.430 1.00 0.00 O ATOM 153 CB TRP A 11 0.151 -8.101 1.823 1.00 0.00 C ATOM 154 CG TRP A 11 -1.179 -8.116 1.113 1.00 0.00 C ATOM 155 CD1 TRP A 11 -2.268 -7.354 1.426 1.00 0.00 C ATOM 156 CD2 TRP A 11 -1.564 -8.920 -0.012 1.00 0.00 C ATOM 157 NE1 TRP A 11 -3.303 -7.631 0.569 1.00 0.00 N ATOM 158 CE2 TRP A 11 -2.897 -8.588 -0.322 1.00 0.00 C ATOM 159 CE3 TRP A 11 -0.914 -9.883 -0.791 1.00 0.00 C ATOM 160 CZ2 TRP A 11 -3.592 -9.184 -1.370 1.00 0.00 C ATOM 161 CZ3 TRP A 11 -1.607 -10.478 -1.829 1.00 0.00 C ATOM 162 CH2 TRP A 11 -2.932 -10.126 -2.112 1.00 0.00 C ATOM 0 HA TRP A 11 1.143 -9.360 3.246 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.058 -7.477 2.712 1.00 0.00 H new ATOM 0 HB3 TRP A 11 0.882 -7.622 1.172 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.309 -6.636 2.232 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.225 -7.195 0.592 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.110 -10.157 -0.585 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -4.614 -8.913 -1.590 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -1.117 -11.228 -2.432 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.444 -10.607 -2.932 1.00 0.00 H new ATOM 173 N ASP A 12 -1.065 -10.577 3.500 1.00 0.00 N ATOM 174 CA ASP A 12 -2.141 -11.539 3.711 1.00 0.00 C ATOM 175 C ASP A 12 -3.489 -10.924 3.331 1.00 0.00 C ATOM 176 O ASP A 12 -3.800 -9.803 3.734 1.00 0.00 O ATOM 177 CB ASP A 12 -2.180 -12.013 5.168 1.00 0.00 C ATOM 178 CG ASP A 12 -0.816 -12.003 5.835 1.00 0.00 C ATOM 179 OD1 ASP A 12 -0.290 -10.900 6.093 1.00 0.00 O ATOM 180 OD2 ASP A 12 -0.276 -13.098 6.098 1.00 0.00 O ATOM 0 H ASP A 12 -0.888 -9.958 4.291 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.947 -12.401 3.072 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.859 -11.374 5.733 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.588 -13.023 5.204 1.00 0.00 H new ATOM 185 N PRO A 13 -4.313 -11.648 2.552 1.00 0.00 N ATOM 186 CA PRO A 13 -5.627 -11.155 2.124 1.00 0.00 C ATOM 187 C PRO A 13 -6.568 -10.899 3.298 1.00 0.00 C ATOM 188 O PRO A 13 -7.427 -10.019 3.236 1.00 0.00 O ATOM 189 CB PRO A 13 -6.182 -12.284 1.248 1.00 0.00 C ATOM 190 CG PRO A 13 -5.007 -13.128 0.891 1.00 0.00 C ATOM 191 CD PRO A 13 -4.029 -12.991 2.021 1.00 0.00 C ATOM 0 HA PRO A 13 -5.539 -10.199 1.607 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.933 -12.864 1.785 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.665 -11.886 0.355 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -5.302 -14.169 0.757 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.563 -12.799 -0.049 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.177 -13.762 2.777 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.999 -13.077 1.675 1.00 0.00 H new ATOM 199 N GLN A 14 -6.416 -11.686 4.360 1.00 0.00 N ATOM 200 CA GLN A 14 -7.280 -11.565 5.531 1.00 0.00 C ATOM 201 C GLN A 14 -6.624 -10.737 6.632 1.00 0.00 C ATOM 202 O GLN A 14 -7.283 -9.928 7.285 1.00 0.00 O ATOM 203 CB GLN A 14 -7.631 -12.954 6.070 1.00 0.00 C ATOM 204 CG GLN A 14 -8.151 -13.907 5.007 1.00 0.00 C ATOM 205 CD GLN A 14 -8.074 -15.359 5.438 1.00 0.00 C ATOM 206 OE1 GLN A 14 -7.729 -15.662 6.580 1.00 0.00 O ATOM 207 NE2 GLN A 14 -8.397 -16.265 4.523 1.00 0.00 N ATOM 0 H GLN A 14 -5.704 -12.413 4.434 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.189 -11.051 5.219 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -6.745 -13.389 6.534 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -8.383 -12.851 6.853 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -9.186 -13.655 4.773 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -7.576 -13.773 4.091 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -8.677 -15.968 3.588 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.365 -17.258 4.755 1.00 0.00 H new ATOM 216 N ASN A 15 -5.331 -10.952 6.846 1.00 0.00 N ATOM 217 CA ASN A 15 -4.604 -10.238 7.890 1.00 0.00 C ATOM 218 C ASN A 15 -4.073 -8.895 7.391 1.00 0.00 C ATOM 219 O ASN A 15 -3.681 -8.042 8.189 1.00 0.00 O ATOM 220 CB ASN A 15 -3.446 -11.094 8.409 1.00 0.00 C ATOM 221 CG ASN A 15 -3.878 -12.505 8.753 1.00 0.00 C ATOM 222 OD1 ASN A 15 -4.743 -12.712 9.604 1.00 0.00 O ATOM 223 ND2 ASN A 15 -3.275 -13.487 8.093 1.00 0.00 N ATOM 0 H ASN A 15 -4.766 -11.613 6.313 1.00 0.00 H new ATOM 0 HA ASN A 15 -5.304 -10.042 8.702 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.660 -11.132 7.655 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.018 -10.623 9.293 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -3.524 -14.458 8.284 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -2.563 -13.271 7.395 1.00 0.00 H new ATOM 230 N GLY A 16 -4.064 -8.704 6.075 1.00 0.00 N ATOM 231 CA GLY A 16 -3.570 -7.461 5.514 1.00 0.00 C ATOM 232 C GLY A 16 -2.073 -7.491 5.285 1.00 0.00 C ATOM 233 O GLY A 16 -1.524 -8.512 4.874 1.00 0.00 O ATOM 0 H GLY A 16 -4.389 -9.386 5.390 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.076 -7.264 4.569 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.817 -6.638 6.185 1.00 0.00 H new ATOM 237 N PHE A 17 -1.407 -6.375 5.561 1.00 0.00 N ATOM 238 CA PHE A 17 0.037 -6.291 5.386 1.00 0.00 C ATOM 239 C PHE A 17 0.765 -6.891 6.581 1.00 0.00 C ATOM 240 O PHE A 17 0.158 -7.543 7.431 1.00 0.00 O ATOM 241 CB PHE A 17 0.473 -4.836 5.192 1.00 0.00 C ATOM 242 CG PHE A 17 1.069 -4.562 3.841 1.00 0.00 C ATOM 243 CD1 PHE A 17 2.095 -5.352 3.348 1.00 0.00 C ATOM 244 CD2 PHE A 17 0.605 -3.511 3.066 1.00 0.00 C ATOM 245 CE1 PHE A 17 2.646 -5.101 2.106 1.00 0.00 C ATOM 246 CE2 PHE A 17 1.152 -3.255 1.823 1.00 0.00 C ATOM 247 CZ PHE A 17 2.174 -4.051 1.342 1.00 0.00 C ATOM 0 H PHE A 17 -1.843 -5.519 5.905 1.00 0.00 H new ATOM 0 HA PHE A 17 0.298 -6.862 4.495 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.389 -4.185 5.339 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.202 -4.578 5.960 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.468 -6.173 3.941 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.193 -2.885 3.438 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.445 -5.725 1.733 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.781 -2.434 1.228 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.603 -3.853 0.371 1.00 0.00 H new ATOM 257 N ASP A 18 2.071 -6.669 6.634 1.00 0.00 N ATOM 258 CA ASP A 18 2.890 -7.174 7.727 1.00 0.00 C ATOM 259 C ASP A 18 3.647 -6.033 8.394 1.00 0.00 C ATOM 260 O ASP A 18 4.871 -6.068 8.505 1.00 0.00 O ATOM 261 CB ASP A 18 3.876 -8.224 7.212 1.00 0.00 C ATOM 262 CG ASP A 18 4.146 -9.314 8.230 1.00 0.00 C ATOM 263 OD1 ASP A 18 4.651 -8.992 9.326 1.00 0.00 O ATOM 264 OD2 ASP A 18 3.855 -10.491 7.930 1.00 0.00 O ATOM 0 H ASP A 18 2.587 -6.141 5.931 1.00 0.00 H new ATOM 0 HA ASP A 18 2.234 -7.638 8.463 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.481 -8.672 6.300 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.815 -7.738 6.947 1.00 0.00 H new ATOM 269 N VAL A 19 2.909 -5.011 8.817 1.00 0.00 N ATOM 270 CA VAL A 19 3.505 -3.843 9.460 1.00 0.00 C ATOM 271 C VAL A 19 4.507 -4.251 10.536 1.00 0.00 C ATOM 272 O VAL A 19 5.442 -3.509 10.838 1.00 0.00 O ATOM 273 CB VAL A 19 2.428 -2.939 10.086 1.00 0.00 C ATOM 274 CG1 VAL A 19 1.816 -2.028 9.031 1.00 0.00 C ATOM 275 CG2 VAL A 19 1.356 -3.777 10.765 1.00 0.00 C ATOM 0 H VAL A 19 1.894 -4.968 8.726 1.00 0.00 H new ATOM 0 HA VAL A 19 4.028 -3.287 8.682 1.00 0.00 H new ATOM 0 HB VAL A 19 2.900 -2.313 10.843 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.057 -1.396 9.492 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.594 -1.401 8.596 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.358 -2.633 8.249 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.603 -3.121 11.202 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.885 -4.430 10.030 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.810 -4.382 11.550 1.00 0.00 H new ATOM 285 N ASN A 20 4.314 -5.437 11.101 1.00 0.00 N ATOM 286 CA ASN A 20 5.205 -5.942 12.137 1.00 0.00 C ATOM 287 C ASN A 20 6.571 -6.301 11.558 1.00 0.00 C ATOM 288 O ASN A 20 7.570 -6.335 12.277 1.00 0.00 O ATOM 289 CB ASN A 20 4.589 -7.168 12.814 1.00 0.00 C ATOM 290 CG ASN A 20 3.870 -6.818 14.102 1.00 0.00 C ATOM 291 OD1 ASN A 20 4.364 -7.091 15.197 1.00 0.00 O ATOM 292 ND2 ASN A 20 2.695 -6.213 13.977 1.00 0.00 N ATOM 0 H ASN A 20 3.549 -6.066 10.859 1.00 0.00 H new ATOM 0 HA ASN A 20 5.341 -5.154 12.877 1.00 0.00 H new ATOM 0 HB2 ASN A 20 3.888 -7.644 12.128 1.00 0.00 H new ATOM 0 HB3 ASN A 20 5.373 -7.895 13.025 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.163 -5.955 14.808 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.324 -6.006 13.050 1.00 0.00 H new ATOM 299 N ASN A 21 6.608 -6.579 10.257 1.00 0.00 N ATOM 300 CA ASN A 21 7.853 -6.950 9.594 1.00 0.00 C ATOM 301 C ASN A 21 8.020 -6.227 8.259 1.00 0.00 C ATOM 302 O ASN A 21 8.705 -6.720 7.363 1.00 0.00 O ATOM 303 CB ASN A 21 7.901 -8.463 9.373 1.00 0.00 C ATOM 304 CG ASN A 21 8.213 -9.225 10.646 1.00 0.00 C ATOM 305 OD1 ASN A 21 9.312 -9.121 11.192 1.00 0.00 O ATOM 306 ND2 ASN A 21 7.245 -9.996 11.127 1.00 0.00 N ATOM 0 H ASN A 21 5.793 -6.554 9.644 1.00 0.00 H new ATOM 0 HA ASN A 21 8.675 -6.649 10.244 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.943 -8.800 8.977 1.00 0.00 H new ATOM 0 HB3 ASN A 21 8.656 -8.694 8.621 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.397 -10.532 11.982 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.349 -10.052 10.642 1.00 0.00 H new ATOM 313 N LEU A 22 7.406 -5.053 8.131 1.00 0.00 N ATOM 314 CA LEU A 22 7.517 -4.270 6.904 1.00 0.00 C ATOM 315 C LEU A 22 8.925 -3.710 6.739 1.00 0.00 C ATOM 316 O LEU A 22 9.682 -3.612 7.705 1.00 0.00 O ATOM 317 CB LEU A 22 6.498 -3.130 6.886 1.00 0.00 C ATOM 318 CG LEU A 22 5.087 -3.532 6.453 1.00 0.00 C ATOM 319 CD1 LEU A 22 4.175 -2.315 6.412 1.00 0.00 C ATOM 320 CD2 LEU A 22 5.123 -4.220 5.096 1.00 0.00 C ATOM 0 H LEU A 22 6.830 -4.626 8.857 1.00 0.00 H new ATOM 0 HA LEU A 22 7.307 -4.938 6.069 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.445 -2.694 7.884 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.859 -2.350 6.216 1.00 0.00 H new ATOM 0 HG LEU A 22 4.688 -4.235 7.184 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.175 -2.620 6.102 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.126 -1.864 7.403 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.569 -1.588 5.702 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.111 -4.499 4.803 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.541 -3.540 4.354 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.743 -5.114 5.158 1.00 0.00 H new ATOM 332 N ASP A 23 9.274 -3.357 5.507 1.00 0.00 N ATOM 333 CA ASP A 23 10.596 -2.820 5.212 1.00 0.00 C ATOM 334 C ASP A 23 10.652 -1.320 5.496 1.00 0.00 C ATOM 335 O ASP A 23 9.704 -0.590 5.208 1.00 0.00 O ATOM 336 CB ASP A 23 10.963 -3.086 3.751 1.00 0.00 C ATOM 337 CG ASP A 23 12.437 -2.866 3.475 1.00 0.00 C ATOM 338 OD1 ASP A 23 12.829 -1.705 3.236 1.00 0.00 O ATOM 339 OD2 ASP A 23 13.199 -3.856 3.497 1.00 0.00 O ATOM 0 H ASP A 23 8.659 -3.433 4.697 1.00 0.00 H new ATOM 0 HA ASP A 23 11.316 -3.322 5.859 1.00 0.00 H new ATOM 0 HB2 ASP A 23 10.697 -4.111 3.494 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.374 -2.433 3.107 1.00 0.00 H new ATOM 344 N PRO A 24 11.772 -0.839 6.066 1.00 0.00 N ATOM 345 CA PRO A 24 11.945 0.579 6.395 1.00 0.00 C ATOM 346 C PRO A 24 11.724 1.489 5.191 1.00 0.00 C ATOM 347 O PRO A 24 11.477 2.685 5.343 1.00 0.00 O ATOM 348 CB PRO A 24 13.398 0.666 6.870 1.00 0.00 C ATOM 349 CG PRO A 24 13.741 -0.711 7.318 1.00 0.00 C ATOM 350 CD PRO A 24 12.949 -1.642 6.446 1.00 0.00 C ATOM 0 HA PRO A 24 11.220 0.911 7.138 1.00 0.00 H new ATOM 0 HB2 PRO A 24 14.057 0.995 6.066 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.505 1.384 7.683 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.810 -0.898 7.218 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.489 -0.853 8.369 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.520 -1.956 5.572 1.00 0.00 H new ATOM 0 HD3 PRO A 24 12.662 -2.547 6.982 1.00 0.00 H new ATOM 358 N ASP A 25 11.810 0.916 3.996 1.00 0.00 N ATOM 359 CA ASP A 25 11.628 1.683 2.770 1.00 0.00 C ATOM 360 C ASP A 25 10.147 1.877 2.459 1.00 0.00 C ATOM 361 O ASP A 25 9.674 3.006 2.327 1.00 0.00 O ATOM 362 CB ASP A 25 12.316 0.981 1.598 1.00 0.00 C ATOM 363 CG ASP A 25 13.798 0.767 1.840 1.00 0.00 C ATOM 364 OD1 ASP A 25 14.276 1.111 2.941 1.00 0.00 O ATOM 365 OD2 ASP A 25 14.480 0.254 0.928 1.00 0.00 O ATOM 0 H ASP A 25 12.004 -0.075 3.850 1.00 0.00 H new ATOM 0 HA ASP A 25 12.081 2.664 2.917 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.837 0.018 1.423 1.00 0.00 H new ATOM 0 HB3 ASP A 25 12.180 1.573 0.693 1.00 0.00 H new ATOM 370 N LEU A 26 9.425 0.770 2.316 1.00 0.00 N ATOM 371 CA LEU A 26 8.000 0.826 2.008 1.00 0.00 C ATOM 372 C LEU A 26 7.195 1.314 3.206 1.00 0.00 C ATOM 373 O LEU A 26 6.237 2.069 3.055 1.00 0.00 O ATOM 374 CB LEU A 26 7.494 -0.544 1.556 1.00 0.00 C ATOM 375 CG LEU A 26 7.459 -1.618 2.642 1.00 0.00 C ATOM 376 CD1 LEU A 26 6.120 -1.601 3.365 1.00 0.00 C ATOM 377 CD2 LEU A 26 7.722 -2.985 2.033 1.00 0.00 C ATOM 0 H LEU A 26 9.801 -0.174 2.408 1.00 0.00 H new ATOM 0 HA LEU A 26 7.864 1.538 1.194 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.489 -0.426 1.152 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.126 -0.896 0.741 1.00 0.00 H new ATOM 0 HG LEU A 26 8.242 -1.406 3.370 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.113 -2.372 4.135 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.968 -0.625 3.827 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.319 -1.793 2.651 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.695 -3.743 2.816 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.957 -3.205 1.288 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.703 -2.989 1.558 1.00 0.00 H new ATOM 389 N ARG A 27 7.578 0.874 4.399 1.00 0.00 N ATOM 390 CA ARG A 27 6.887 1.293 5.611 1.00 0.00 C ATOM 391 C ARG A 27 6.937 2.811 5.746 1.00 0.00 C ATOM 392 O ARG A 27 5.981 3.437 6.205 1.00 0.00 O ATOM 393 CB ARG A 27 7.507 0.627 6.841 1.00 0.00 C ATOM 394 CG ARG A 27 8.866 1.190 7.223 1.00 0.00 C ATOM 395 CD ARG A 27 8.738 2.318 8.233 1.00 0.00 C ATOM 396 NE ARG A 27 9.640 2.143 9.367 1.00 0.00 N ATOM 397 CZ ARG A 27 10.929 2.462 9.337 1.00 0.00 C ATOM 398 NH1 ARG A 27 11.462 2.970 8.234 1.00 0.00 N ATOM 399 NH2 ARG A 27 11.687 2.274 10.409 1.00 0.00 N ATOM 0 H ARG A 27 8.356 0.233 4.552 1.00 0.00 H new ATOM 0 HA ARG A 27 5.845 0.982 5.542 1.00 0.00 H new ATOM 0 HB2 ARG A 27 6.827 0.740 7.685 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.607 -0.442 6.652 1.00 0.00 H new ATOM 0 HG2 ARG A 27 9.486 0.396 7.640 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.374 1.555 6.330 1.00 0.00 H new ATOM 0 HD2 ARG A 27 8.951 3.268 7.744 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.710 2.368 8.592 1.00 0.00 H new ATOM 0 HE ARG A 27 9.260 1.754 10.230 1.00 0.00 H new ATOM 0 HH11 ARG A 27 10.882 3.116 7.408 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.452 3.215 8.212 1.00 0.00 H new ATOM 0 HH21 ARG A 27 11.280 1.884 11.259 1.00 0.00 H new ATOM 0 HH22 ARG A 27 12.677 2.520 10.383 1.00 0.00 H new ATOM 413 N SER A 28 8.054 3.397 5.324 1.00 0.00 N ATOM 414 CA SER A 28 8.223 4.843 5.368 1.00 0.00 C ATOM 415 C SER A 28 7.215 5.533 4.455 1.00 0.00 C ATOM 416 O SER A 28 6.677 6.588 4.792 1.00 0.00 O ATOM 417 CB SER A 28 9.647 5.226 4.958 1.00 0.00 C ATOM 418 OG SER A 28 9.869 6.615 5.122 1.00 0.00 O ATOM 0 H SER A 28 8.855 2.891 4.948 1.00 0.00 H new ATOM 0 HA SER A 28 8.048 5.174 6.392 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.364 4.667 5.558 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.816 4.948 3.918 1.00 0.00 H new ATOM 0 HG SER A 28 10.768 6.762 5.482 1.00 0.00 H new ATOM 424 N LEU A 29 6.956 4.925 3.300 1.00 0.00 N ATOM 425 CA LEU A 29 6.009 5.480 2.340 1.00 0.00 C ATOM 426 C LEU A 29 4.656 5.719 3.004 1.00 0.00 C ATOM 427 O LEU A 29 4.120 6.826 2.961 1.00 0.00 O ATOM 428 CB LEU A 29 5.864 4.538 1.134 1.00 0.00 C ATOM 429 CG LEU A 29 4.579 4.698 0.313 1.00 0.00 C ATOM 430 CD1 LEU A 29 4.445 6.125 -0.192 1.00 0.00 C ATOM 431 CD2 LEU A 29 4.560 3.713 -0.846 1.00 0.00 C ATOM 0 H LEU A 29 7.389 4.049 3.007 1.00 0.00 H new ATOM 0 HA LEU A 29 6.389 6.438 1.986 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.717 4.691 0.473 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.919 3.510 1.491 1.00 0.00 H new ATOM 0 HG LEU A 29 3.727 4.482 0.958 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.528 6.221 -0.773 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.411 6.809 0.656 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.300 6.370 -0.822 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.641 3.841 -1.417 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.418 3.896 -1.493 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.608 2.695 -0.459 1.00 0.00 H new ATOM 443 N PHE A 30 4.113 4.677 3.626 1.00 0.00 N ATOM 444 CA PHE A 30 2.833 4.784 4.313 1.00 0.00 C ATOM 445 C PHE A 30 2.842 5.969 5.272 1.00 0.00 C ATOM 446 O PHE A 30 1.907 6.770 5.297 1.00 0.00 O ATOM 447 CB PHE A 30 2.527 3.492 5.073 1.00 0.00 C ATOM 448 CG PHE A 30 2.512 2.272 4.196 1.00 0.00 C ATOM 449 CD1 PHE A 30 1.893 2.303 2.957 1.00 0.00 C ATOM 450 CD2 PHE A 30 3.121 1.097 4.608 1.00 0.00 C ATOM 451 CE1 PHE A 30 1.878 1.184 2.146 1.00 0.00 C ATOM 452 CE2 PHE A 30 3.110 -0.025 3.801 1.00 0.00 C ATOM 453 CZ PHE A 30 2.488 0.019 2.569 1.00 0.00 C ATOM 0 H PHE A 30 4.539 3.751 3.668 1.00 0.00 H new ATOM 0 HA PHE A 30 2.054 4.944 3.568 1.00 0.00 H new ATOM 0 HB2 PHE A 30 3.271 3.357 5.858 1.00 0.00 H new ATOM 0 HB3 PHE A 30 1.559 3.589 5.564 1.00 0.00 H new ATOM 0 HD1 PHE A 30 1.417 3.212 2.621 1.00 0.00 H new ATOM 0 HD2 PHE A 30 3.610 1.058 5.570 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.390 1.220 1.183 1.00 0.00 H new ATOM 0 HE2 PHE A 30 3.587 -0.935 4.134 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.478 -0.857 1.937 1.00 0.00 H new ATOM 463 N SER A 31 3.917 6.086 6.043 1.00 0.00 N ATOM 464 CA SER A 31 4.064 7.186 6.987 1.00 0.00 C ATOM 465 C SER A 31 4.097 8.526 6.255 1.00 0.00 C ATOM 466 O SER A 31 3.400 9.468 6.632 1.00 0.00 O ATOM 467 CB SER A 31 5.341 7.011 7.812 1.00 0.00 C ATOM 468 OG SER A 31 5.290 5.825 8.586 1.00 0.00 O ATOM 0 H SER A 31 4.700 5.432 6.032 1.00 0.00 H new ATOM 0 HA SER A 31 3.204 7.177 7.657 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.205 6.979 7.148 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.475 7.871 8.468 1.00 0.00 H new ATOM 0 HG SER A 31 6.118 5.736 9.102 1.00 0.00 H new ATOM 474 N ARG A 32 4.913 8.603 5.207 1.00 0.00 N ATOM 475 CA ARG A 32 5.033 9.825 4.420 1.00 0.00 C ATOM 476 C ARG A 32 3.702 10.185 3.771 1.00 0.00 C ATOM 477 O ARG A 32 3.380 11.361 3.600 1.00 0.00 O ATOM 478 CB ARG A 32 6.105 9.661 3.339 1.00 0.00 C ATOM 479 CG ARG A 32 7.523 9.856 3.849 1.00 0.00 C ATOM 480 CD ARG A 32 8.276 8.539 3.907 1.00 0.00 C ATOM 481 NE ARG A 32 9.660 8.677 3.464 1.00 0.00 N ATOM 482 CZ ARG A 32 10.632 9.169 4.226 1.00 0.00 C ATOM 483 NH1 ARG A 32 10.369 9.570 5.462 1.00 0.00 N ATOM 484 NH2 ARG A 32 11.867 9.260 3.752 1.00 0.00 N ATOM 0 H ARG A 32 5.500 7.834 4.884 1.00 0.00 H new ATOM 0 HA ARG A 32 5.324 10.631 5.094 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.019 8.666 2.903 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.914 10.377 2.539 1.00 0.00 H new ATOM 0 HG2 ARG A 32 8.053 10.552 3.198 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.496 10.306 4.842 1.00 0.00 H new ATOM 0 HD2 ARG A 32 8.259 8.157 4.928 1.00 0.00 H new ATOM 0 HD3 ARG A 32 7.768 7.804 3.283 1.00 0.00 H new ATOM 0 HE ARG A 32 9.894 8.379 2.517 1.00 0.00 H new ATOM 0 HH11 ARG A 32 9.420 9.501 5.829 1.00 0.00 H new ATOM 0 HH12 ARG A 32 11.116 9.947 6.046 1.00 0.00 H new ATOM 0 HH21 ARG A 32 12.072 8.952 2.801 1.00 0.00 H new ATOM 0 HH22 ARG A 32 12.612 9.638 4.338 1.00 0.00 H new ATOM 498 N ALA A 33 2.934 9.164 3.408 1.00 0.00 N ATOM 499 CA ALA A 33 1.637 9.369 2.774 1.00 0.00 C ATOM 500 C ALA A 33 0.554 9.649 3.812 1.00 0.00 C ATOM 501 O ALA A 33 -0.486 10.227 3.496 1.00 0.00 O ATOM 502 CB ALA A 33 1.267 8.159 1.931 1.00 0.00 C ATOM 0 H ALA A 33 3.187 8.185 3.542 1.00 0.00 H new ATOM 0 HA ALA A 33 1.711 10.241 2.125 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.297 8.325 1.463 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.021 8.009 1.159 1.00 0.00 H new ATOM 0 HB3 ALA A 33 1.217 7.275 2.566 1.00 0.00 H new ATOM 508 N GLY A 34 0.805 9.240 5.053 1.00 0.00 N ATOM 509 CA GLY A 34 -0.158 9.459 6.117 1.00 0.00 C ATOM 510 C GLY A 34 -1.019 8.239 6.388 1.00 0.00 C ATOM 511 O GLY A 34 -2.068 8.342 7.024 1.00 0.00 O ATOM 0 H GLY A 34 1.658 8.761 5.340 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.371 9.735 7.029 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.799 10.300 5.854 1.00 0.00 H new ATOM 515 N ILE A 35 -0.577 7.082 5.904 1.00 0.00 N ATOM 516 CA ILE A 35 -1.315 5.840 6.102 1.00 0.00 C ATOM 517 C ILE A 35 -0.938 5.181 7.425 1.00 0.00 C ATOM 518 O ILE A 35 0.229 4.868 7.664 1.00 0.00 O ATOM 519 CB ILE A 35 -1.060 4.848 4.952 1.00 0.00 C ATOM 520 CG1 ILE A 35 -1.399 5.498 3.608 1.00 0.00 C ATOM 521 CG2 ILE A 35 -1.874 3.580 5.155 1.00 0.00 C ATOM 522 CD1 ILE A 35 -0.959 4.682 2.412 1.00 0.00 C ATOM 0 H ILE A 35 0.288 6.979 5.373 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.374 6.099 6.120 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.004 4.579 4.949 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -2.476 5.657 3.552 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.929 6.480 3.560 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.683 2.889 4.334 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.589 3.112 6.097 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.935 3.829 5.180 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.232 5.204 1.495 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.122 4.544 2.443 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.449 3.709 2.435 1.00 0.00 H new ATOM 534 N SER A 36 -1.933 4.973 8.281 1.00 0.00 N ATOM 535 CA SER A 36 -1.706 4.352 9.581 1.00 0.00 C ATOM 536 C SER A 36 -1.774 2.832 9.478 1.00 0.00 C ATOM 537 O SER A 36 -2.354 2.289 8.538 1.00 0.00 O ATOM 538 CB SER A 36 -2.739 4.852 10.593 1.00 0.00 C ATOM 539 OG SER A 36 -4.041 4.854 10.034 1.00 0.00 O ATOM 0 H SER A 36 -2.904 5.225 8.098 1.00 0.00 H new ATOM 0 HA SER A 36 -0.708 4.630 9.920 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.721 4.218 11.479 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.477 5.859 10.917 1.00 0.00 H new ATOM 0 HG SER A 36 -4.683 5.176 10.701 1.00 0.00 H new ATOM 545 N GLU A 37 -1.178 2.152 10.452 1.00 0.00 N ATOM 546 CA GLU A 37 -1.172 0.694 10.472 1.00 0.00 C ATOM 547 C GLU A 37 -2.587 0.142 10.346 1.00 0.00 C ATOM 548 O GLU A 37 -2.796 -0.942 9.799 1.00 0.00 O ATOM 549 CB GLU A 37 -0.527 0.183 11.762 1.00 0.00 C ATOM 550 CG GLU A 37 0.901 -0.301 11.578 1.00 0.00 C ATOM 551 CD GLU A 37 1.874 0.383 12.518 1.00 0.00 C ATOM 552 OE1 GLU A 37 1.748 1.610 12.714 1.00 0.00 O ATOM 553 OE2 GLU A 37 2.762 -0.309 13.060 1.00 0.00 O ATOM 0 H GLU A 37 -0.693 2.587 11.237 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.588 0.347 9.619 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -0.538 0.981 12.505 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.130 -0.633 12.161 1.00 0.00 H new ATOM 0 HG2 GLU A 37 0.940 -1.378 11.742 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.211 -0.124 10.548 1.00 0.00 H new ATOM 560 N ALA A 38 -3.558 0.893 10.856 1.00 0.00 N ATOM 561 CA ALA A 38 -4.954 0.478 10.800 1.00 0.00 C ATOM 562 C ALA A 38 -5.374 0.171 9.366 1.00 0.00 C ATOM 563 O ALA A 38 -6.097 -0.792 9.113 1.00 0.00 O ATOM 564 CB ALA A 38 -5.850 1.552 11.397 1.00 0.00 C ATOM 0 H ALA A 38 -3.403 1.792 11.313 1.00 0.00 H new ATOM 0 HA ALA A 38 -5.062 -0.434 11.388 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -6.889 1.227 11.348 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -5.571 1.721 12.437 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.732 2.478 10.834 1.00 0.00 H new ATOM 570 N GLN A 39 -4.912 0.995 8.431 1.00 0.00 N ATOM 571 CA GLN A 39 -5.234 0.807 7.022 1.00 0.00 C ATOM 572 C GLN A 39 -4.377 -0.299 6.413 1.00 0.00 C ATOM 573 O GLN A 39 -4.814 -1.009 5.508 1.00 0.00 O ATOM 574 CB GLN A 39 -5.027 2.113 6.253 1.00 0.00 C ATOM 575 CG GLN A 39 -5.847 3.274 6.793 1.00 0.00 C ATOM 576 CD GLN A 39 -5.278 4.624 6.403 1.00 0.00 C ATOM 577 OE1 GLN A 39 -4.394 5.155 7.075 1.00 0.00 O ATOM 578 NE2 GLN A 39 -5.784 5.187 5.313 1.00 0.00 N ATOM 0 H GLN A 39 -4.314 1.799 8.624 1.00 0.00 H new ATOM 0 HA GLN A 39 -6.281 0.513 6.948 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -3.971 2.380 6.284 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.285 1.953 5.206 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -6.869 3.195 6.423 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -5.895 3.205 7.880 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -6.516 4.711 4.786 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -5.441 6.096 5.002 1.00 0.00 H new ATOM 587 N LEU A 40 -3.159 -0.446 6.924 1.00 0.00 N ATOM 588 CA LEU A 40 -2.243 -1.469 6.432 1.00 0.00 C ATOM 589 C LEU A 40 -2.710 -2.861 6.843 1.00 0.00 C ATOM 590 O LEU A 40 -2.381 -3.853 6.193 1.00 0.00 O ATOM 591 CB LEU A 40 -0.832 -1.214 6.965 1.00 0.00 C ATOM 592 CG LEU A 40 -0.151 0.042 6.418 1.00 0.00 C ATOM 593 CD1 LEU A 40 1.230 0.210 7.032 1.00 0.00 C ATOM 594 CD2 LEU A 40 -0.060 -0.019 4.901 1.00 0.00 C ATOM 0 H LEU A 40 -2.784 0.130 7.678 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.229 -1.418 5.343 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.878 -1.140 8.051 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -0.210 -2.078 6.731 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.754 0.908 6.690 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.699 1.108 6.631 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.138 0.300 8.114 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.843 -0.658 6.791 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.427 0.882 4.529 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.521 -0.893 4.606 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -1.062 -0.090 4.479 1.00 0.00 H new ATOM 606 N THR A 41 -3.482 -2.927 7.922 1.00 0.00 N ATOM 607 CA THR A 41 -3.996 -4.199 8.416 1.00 0.00 C ATOM 608 C THR A 41 -5.428 -4.452 7.938 1.00 0.00 C ATOM 609 O THR A 41 -5.967 -5.541 8.133 1.00 0.00 O ATOM 610 CB THR A 41 -3.944 -4.229 9.945 1.00 0.00 C ATOM 611 OG1 THR A 41 -4.808 -3.250 10.495 1.00 0.00 O ATOM 612 CG2 THR A 41 -2.558 -3.986 10.502 1.00 0.00 C ATOM 0 H THR A 41 -3.765 -2.115 8.471 1.00 0.00 H new ATOM 0 HA THR A 41 -3.364 -4.991 8.015 1.00 0.00 H new ATOM 0 HB THR A 41 -4.258 -5.234 10.225 1.00 0.00 H new ATOM 0 HG1 THR A 41 -4.404 -2.363 10.393 1.00 0.00 H new ATOM 0 HG21 THR A 41 -2.592 -4.021 11.591 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.879 -4.756 10.136 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.203 -3.006 10.181 1.00 0.00 H new ATOM 620 N ASP A 42 -6.040 -3.450 7.305 1.00 0.00 N ATOM 621 CA ASP A 42 -7.403 -3.586 6.804 1.00 0.00 C ATOM 622 C ASP A 42 -7.416 -4.295 5.454 1.00 0.00 C ATOM 623 O ASP A 42 -6.881 -3.787 4.471 1.00 0.00 O ATOM 624 CB ASP A 42 -8.060 -2.210 6.673 1.00 0.00 C ATOM 625 CG ASP A 42 -9.569 -2.277 6.801 1.00 0.00 C ATOM 626 OD1 ASP A 42 -10.056 -2.804 7.823 1.00 0.00 O ATOM 627 OD2 ASP A 42 -10.264 -1.804 5.877 1.00 0.00 O ATOM 0 H ASP A 42 -5.613 -2.540 7.129 1.00 0.00 H new ATOM 0 HA ASP A 42 -7.968 -4.186 7.518 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -7.662 -1.546 7.440 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -7.799 -1.776 5.708 1.00 0.00 H new ATOM 632 N ALA A 43 -8.038 -5.468 5.413 1.00 0.00 N ATOM 633 CA ALA A 43 -8.110 -6.254 4.187 1.00 0.00 C ATOM 634 C ALA A 43 -8.563 -5.401 3.004 1.00 0.00 C ATOM 635 O ALA A 43 -8.158 -5.640 1.866 1.00 0.00 O ATOM 636 CB ALA A 43 -9.044 -7.439 4.376 1.00 0.00 C ATOM 0 H ALA A 43 -8.500 -5.896 6.215 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.109 -6.624 3.966 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.089 -8.018 3.453 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.672 -8.071 5.183 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -10.042 -7.079 4.628 1.00 0.00 H new ATOM 642 N GLU A 44 -9.404 -4.409 3.277 1.00 0.00 N ATOM 643 CA GLU A 44 -9.913 -3.530 2.237 1.00 0.00 C ATOM 644 C GLU A 44 -8.834 -2.572 1.740 1.00 0.00 C ATOM 645 O GLU A 44 -8.486 -2.571 0.559 1.00 0.00 O ATOM 646 CB GLU A 44 -11.100 -2.740 2.769 1.00 0.00 C ATOM 647 CG GLU A 44 -11.797 -1.900 1.716 1.00 0.00 C ATOM 648 CD GLU A 44 -11.854 -2.558 0.348 1.00 0.00 C ATOM 649 OE1 GLU A 44 -12.516 -3.610 0.223 1.00 0.00 O ATOM 650 OE2 GLU A 44 -11.241 -2.019 -0.597 1.00 0.00 O ATOM 0 H GLU A 44 -9.747 -4.195 4.214 1.00 0.00 H new ATOM 0 HA GLU A 44 -10.228 -4.147 1.396 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -11.821 -3.433 3.203 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -10.760 -2.088 3.574 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -12.813 -1.686 2.049 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -11.282 -0.943 1.628 1.00 0.00 H new ATOM 657 N THR A 45 -8.310 -1.758 2.651 1.00 0.00 N ATOM 658 CA THR A 45 -7.276 -0.789 2.307 1.00 0.00 C ATOM 659 C THR A 45 -5.977 -1.489 1.929 1.00 0.00 C ATOM 660 O THR A 45 -5.231 -1.013 1.078 1.00 0.00 O ATOM 661 CB THR A 45 -7.037 0.164 3.480 1.00 0.00 C ATOM 662 OG1 THR A 45 -8.136 0.143 4.374 1.00 0.00 O ATOM 663 CG2 THR A 45 -6.819 1.597 3.050 1.00 0.00 C ATOM 0 H THR A 45 -8.585 -1.750 3.633 1.00 0.00 H new ATOM 0 HA THR A 45 -7.619 -0.216 1.445 1.00 0.00 H new ATOM 0 HB THR A 45 -6.128 -0.194 3.964 1.00 0.00 H new ATOM 0 HG1 THR A 45 -7.964 0.757 5.118 1.00 0.00 H new ATOM 0 HG21 THR A 45 -6.656 2.220 3.929 1.00 0.00 H new ATOM 0 HG22 THR A 45 -5.947 1.653 2.399 1.00 0.00 H new ATOM 0 HG23 THR A 45 -7.697 1.953 2.511 1.00 0.00 H new ATOM 671 N SER A 46 -5.703 -2.618 2.566 1.00 0.00 N ATOM 672 CA SER A 46 -4.491 -3.368 2.274 1.00 0.00 C ATOM 673 C SER A 46 -4.459 -3.780 0.805 1.00 0.00 C ATOM 674 O SER A 46 -3.411 -3.736 0.165 1.00 0.00 O ATOM 675 CB SER A 46 -4.394 -4.603 3.171 1.00 0.00 C ATOM 676 OG SER A 46 -4.503 -4.250 4.539 1.00 0.00 O ATOM 0 H SER A 46 -6.299 -3.032 3.283 1.00 0.00 H new ATOM 0 HA SER A 46 -3.634 -2.725 2.475 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.183 -5.308 2.910 1.00 0.00 H new ATOM 0 HB3 SER A 46 -3.444 -5.109 2.997 1.00 0.00 H new ATOM 0 HG SER A 46 -5.281 -3.667 4.666 1.00 0.00 H new ATOM 682 N LYS A 47 -5.619 -4.171 0.280 1.00 0.00 N ATOM 683 CA LYS A 47 -5.737 -4.592 -1.114 1.00 0.00 C ATOM 684 C LYS A 47 -5.379 -3.456 -2.073 1.00 0.00 C ATOM 685 O LYS A 47 -4.643 -3.656 -3.038 1.00 0.00 O ATOM 686 CB LYS A 47 -7.159 -5.094 -1.389 1.00 0.00 C ATOM 687 CG LYS A 47 -7.459 -5.350 -2.860 1.00 0.00 C ATOM 688 CD LYS A 47 -6.908 -6.690 -3.317 1.00 0.00 C ATOM 689 CE LYS A 47 -7.985 -7.539 -3.973 1.00 0.00 C ATOM 690 NZ LYS A 47 -7.406 -8.610 -4.829 1.00 0.00 N ATOM 0 H LYS A 47 -6.494 -4.205 0.803 1.00 0.00 H new ATOM 0 HA LYS A 47 -5.030 -5.404 -1.284 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -7.320 -6.017 -0.831 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -7.871 -4.362 -1.007 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -8.537 -5.324 -3.022 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -7.027 -4.553 -3.464 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.091 -6.528 -4.021 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.492 -7.224 -2.463 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -8.611 -7.989 -3.203 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -8.631 -6.902 -4.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.174 -9.165 -5.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.829 -8.180 -5.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.810 -9.234 -4.249 1.00 0.00 H new ATOM 704 N LEU A 48 -5.958 -2.282 -1.851 1.00 0.00 N ATOM 705 CA LEU A 48 -5.681 -1.133 -2.707 1.00 0.00 C ATOM 706 C LEU A 48 -4.255 -0.626 -2.495 1.00 0.00 C ATOM 707 O LEU A 48 -3.611 -0.148 -3.430 1.00 0.00 O ATOM 708 CB LEU A 48 -6.692 -0.009 -2.455 1.00 0.00 C ATOM 709 CG LEU A 48 -6.420 0.857 -1.224 1.00 0.00 C ATOM 710 CD1 LEU A 48 -5.650 2.108 -1.609 1.00 0.00 C ATOM 711 CD2 LEU A 48 -7.725 1.225 -0.535 1.00 0.00 C ATOM 0 H LEU A 48 -6.616 -2.100 -1.093 1.00 0.00 H new ATOM 0 HA LEU A 48 -5.778 -1.457 -3.743 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.718 0.636 -3.333 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -7.683 -0.451 -2.355 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.811 0.282 -0.527 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.467 2.711 -0.719 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -4.698 1.825 -2.059 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.232 2.687 -2.326 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.514 1.841 0.339 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -8.358 1.781 -1.227 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -8.240 0.317 -0.223 1.00 0.00 H new ATOM 723 N ILE A 49 -3.772 -0.722 -1.258 1.00 0.00 N ATOM 724 CA ILE A 49 -2.432 -0.251 -0.921 1.00 0.00 C ATOM 725 C ILE A 49 -1.347 -1.107 -1.582 1.00 0.00 C ATOM 726 O ILE A 49 -0.588 -0.614 -2.414 1.00 0.00 O ATOM 727 CB ILE A 49 -2.217 -0.220 0.610 1.00 0.00 C ATOM 728 CG1 ILE A 49 -3.170 0.790 1.252 1.00 0.00 C ATOM 729 CG2 ILE A 49 -0.775 0.131 0.957 1.00 0.00 C ATOM 730 CD1 ILE A 49 -3.493 0.486 2.699 1.00 0.00 C ATOM 0 H ILE A 49 -4.288 -1.121 -0.474 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.349 0.765 -1.308 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.428 -1.215 1.002 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -2.728 1.784 1.189 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -4.097 0.816 0.680 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.655 0.145 2.040 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.106 -0.614 0.527 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.532 1.113 0.552 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.173 1.244 3.087 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -3.964 -0.494 2.768 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -2.574 0.489 3.285 1.00 0.00 H new ATOM 742 N TYR A 50 -1.266 -2.383 -1.209 1.00 0.00 N ATOM 743 CA TYR A 50 -0.248 -3.265 -1.776 1.00 0.00 C ATOM 744 C TYR A 50 -0.291 -3.215 -3.304 1.00 0.00 C ATOM 745 O TYR A 50 0.744 -3.272 -3.968 1.00 0.00 O ATOM 746 CB TYR A 50 -0.407 -4.705 -1.250 1.00 0.00 C ATOM 747 CG TYR A 50 -1.301 -5.601 -2.085 1.00 0.00 C ATOM 748 CD1 TYR A 50 -2.632 -5.282 -2.294 1.00 0.00 C ATOM 749 CD2 TYR A 50 -0.807 -6.765 -2.659 1.00 0.00 C ATOM 750 CE1 TYR A 50 -3.451 -6.096 -3.054 1.00 0.00 C ATOM 751 CE2 TYR A 50 -1.617 -7.585 -3.420 1.00 0.00 C ATOM 752 CZ TYR A 50 -2.939 -7.246 -3.615 1.00 0.00 C ATOM 753 OH TYR A 50 -3.751 -8.059 -4.373 1.00 0.00 O ATOM 0 H TYR A 50 -1.883 -2.824 -0.527 1.00 0.00 H new ATOM 0 HA TYR A 50 0.732 -2.912 -1.456 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.580 -5.162 -1.185 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -0.806 -4.663 -0.237 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.037 -4.382 -1.856 1.00 0.00 H new ATOM 0 HD2 TYR A 50 0.228 -7.034 -2.508 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -4.487 -5.832 -3.207 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -1.217 -8.487 -3.860 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.829 -8.936 -3.943 1.00 0.00 H new ATOM 763 N ASP A 51 -1.498 -3.094 -3.851 1.00 0.00 N ATOM 764 CA ASP A 51 -1.679 -3.003 -5.294 1.00 0.00 C ATOM 765 C ASP A 51 -0.871 -1.841 -5.859 1.00 0.00 C ATOM 766 O ASP A 51 -0.357 -1.911 -6.975 1.00 0.00 O ATOM 767 CB ASP A 51 -3.160 -2.827 -5.635 1.00 0.00 C ATOM 768 CG ASP A 51 -3.813 -4.125 -6.064 1.00 0.00 C ATOM 769 OD1 ASP A 51 -3.478 -4.625 -7.158 1.00 0.00 O ATOM 770 OD2 ASP A 51 -4.660 -4.643 -5.306 1.00 0.00 O ATOM 0 H ASP A 51 -2.365 -3.057 -3.315 1.00 0.00 H new ATOM 0 HA ASP A 51 -1.323 -3.929 -5.745 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -3.685 -2.429 -4.767 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -3.261 -2.092 -6.433 1.00 0.00 H new ATOM 775 N PHE A 52 -0.757 -0.775 -5.073 1.00 0.00 N ATOM 776 CA PHE A 52 0.005 0.397 -5.481 1.00 0.00 C ATOM 777 C PHE A 52 1.481 0.044 -5.629 1.00 0.00 C ATOM 778 O PHE A 52 2.147 0.487 -6.563 1.00 0.00 O ATOM 779 CB PHE A 52 -0.168 1.526 -4.461 1.00 0.00 C ATOM 780 CG PHE A 52 0.707 2.716 -4.728 1.00 0.00 C ATOM 781 CD1 PHE A 52 0.282 3.732 -5.569 1.00 0.00 C ATOM 782 CD2 PHE A 52 1.957 2.817 -4.137 1.00 0.00 C ATOM 783 CE1 PHE A 52 1.088 4.827 -5.816 1.00 0.00 C ATOM 784 CE2 PHE A 52 2.766 3.910 -4.380 1.00 0.00 C ATOM 785 CZ PHE A 52 2.331 4.917 -5.221 1.00 0.00 C ATOM 0 H PHE A 52 -1.183 -0.700 -4.149 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.372 0.737 -6.446 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -1.210 1.845 -4.458 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.050 1.141 -3.465 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.689 3.667 -6.036 1.00 0.00 H new ATOM 0 HD2 PHE A 52 2.302 2.033 -3.480 1.00 0.00 H new ATOM 0 HE1 PHE A 52 0.746 5.612 -6.474 1.00 0.00 H new ATOM 0 HE2 PHE A 52 3.738 3.978 -3.913 1.00 0.00 H new ATOM 0 HZ PHE A 52 2.962 5.772 -5.412 1.00 0.00 H new ATOM 795 N ILE A 53 1.984 -0.771 -4.710 1.00 0.00 N ATOM 796 CA ILE A 53 3.371 -1.209 -4.760 1.00 0.00 C ATOM 797 C ILE A 53 3.665 -1.873 -6.101 1.00 0.00 C ATOM 798 O ILE A 53 4.784 -1.809 -6.609 1.00 0.00 O ATOM 799 CB ILE A 53 3.691 -2.190 -3.614 1.00 0.00 C ATOM 800 CG1 ILE A 53 3.440 -1.517 -2.262 1.00 0.00 C ATOM 801 CG2 ILE A 53 5.128 -2.683 -3.706 1.00 0.00 C ATOM 802 CD1 ILE A 53 3.902 -2.338 -1.079 1.00 0.00 C ATOM 0 H ILE A 53 1.452 -1.141 -3.922 1.00 0.00 H new ATOM 0 HA ILE A 53 4.003 -0.328 -4.644 1.00 0.00 H new ATOM 0 HB ILE A 53 3.033 -3.054 -3.705 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.950 -0.554 -2.246 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.374 -1.315 -2.159 1.00 0.00 H new ATOM 0 HG21 ILE A 53 5.329 -3.373 -2.887 1.00 0.00 H new ATOM 0 HG22 ILE A 53 5.277 -3.195 -4.657 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.809 -1.834 -3.640 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.691 -1.797 -0.156 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.374 -3.292 -1.069 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.974 -2.518 -1.157 1.00 0.00 H new ATOM 814 N GLU A 54 2.640 -2.487 -6.681 1.00 0.00 N ATOM 815 CA GLU A 54 2.776 -3.145 -7.973 1.00 0.00 C ATOM 816 C GLU A 54 3.003 -2.118 -9.078 1.00 0.00 C ATOM 817 O GLU A 54 3.850 -2.310 -9.950 1.00 0.00 O ATOM 818 CB GLU A 54 1.528 -3.976 -8.278 1.00 0.00 C ATOM 819 CG GLU A 54 1.835 -5.411 -8.673 1.00 0.00 C ATOM 820 CD GLU A 54 1.762 -5.632 -10.171 1.00 0.00 C ATOM 821 OE1 GLU A 54 2.294 -4.788 -10.922 1.00 0.00 O ATOM 822 OE2 GLU A 54 1.174 -6.650 -10.593 1.00 0.00 O ATOM 0 H GLU A 54 1.706 -2.542 -6.276 1.00 0.00 H new ATOM 0 HA GLU A 54 3.641 -3.807 -7.932 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.881 -3.980 -7.401 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.971 -3.497 -9.083 1.00 0.00 H new ATOM 0 HG2 GLU A 54 2.831 -5.676 -8.319 1.00 0.00 H new ATOM 0 HG3 GLU A 54 1.131 -6.079 -8.176 1.00 0.00 H new ATOM 829 N ASP A 55 2.246 -1.023 -9.033 1.00 0.00 N ATOM 830 CA ASP A 55 2.386 0.037 -10.027 1.00 0.00 C ATOM 831 C ASP A 55 3.804 0.607 -10.005 1.00 0.00 C ATOM 832 O ASP A 55 4.287 1.142 -11.004 1.00 0.00 O ATOM 833 CB ASP A 55 1.346 1.144 -9.792 1.00 0.00 C ATOM 834 CG ASP A 55 1.708 2.085 -8.655 1.00 0.00 C ATOM 835 OD1 ASP A 55 2.789 2.707 -8.717 1.00 0.00 O ATOM 836 OD2 ASP A 55 0.898 2.214 -7.713 1.00 0.00 O ATOM 0 H ASP A 55 1.534 -0.848 -8.324 1.00 0.00 H new ATOM 0 HA ASP A 55 2.205 -0.390 -11.014 1.00 0.00 H new ATOM 0 HB2 ASP A 55 1.229 1.722 -10.708 1.00 0.00 H new ATOM 0 HB3 ASP A 55 0.380 0.685 -9.580 1.00 0.00 H new ATOM 841 N GLN A 56 4.472 0.466 -8.863 1.00 0.00 N ATOM 842 CA GLN A 56 5.843 0.935 -8.706 1.00 0.00 C ATOM 843 C GLN A 56 6.840 -0.105 -9.201 1.00 0.00 C ATOM 844 O GLN A 56 8.013 0.202 -9.403 1.00 0.00 O ATOM 845 CB GLN A 56 6.122 1.258 -7.237 1.00 0.00 C ATOM 846 CG GLN A 56 5.579 2.607 -6.796 1.00 0.00 C ATOM 847 CD GLN A 56 6.030 3.740 -7.697 1.00 0.00 C ATOM 848 OE1 GLN A 56 7.205 3.839 -8.048 1.00 0.00 O ATOM 849 NE2 GLN A 56 5.094 4.604 -8.075 1.00 0.00 N ATOM 0 H GLN A 56 4.082 0.028 -8.029 1.00 0.00 H new ATOM 0 HA GLN A 56 5.961 1.837 -9.306 1.00 0.00 H new ATOM 0 HB2 GLN A 56 5.685 0.478 -6.613 1.00 0.00 H new ATOM 0 HB3 GLN A 56 7.198 1.236 -7.067 1.00 0.00 H new ATOM 0 HG2 GLN A 56 4.490 2.569 -6.783 1.00 0.00 H new ATOM 0 HG3 GLN A 56 5.903 2.809 -5.775 1.00 0.00 H new ATOM 0 HE21 GLN A 56 4.131 4.483 -7.760 1.00 0.00 H new ATOM 0 HE22 GLN A 56 5.338 5.388 -8.680 1.00 0.00 H new ATOM 858 N GLY A 57 6.366 -1.329 -9.411 1.00 0.00 N ATOM 859 CA GLY A 57 7.239 -2.396 -9.855 1.00 0.00 C ATOM 860 C GLY A 57 7.347 -3.501 -8.824 1.00 0.00 C ATOM 861 O GLY A 57 8.342 -4.225 -8.777 1.00 0.00 O ATOM 0 H GLY A 57 5.391 -1.600 -9.281 1.00 0.00 H new ATOM 0 HA2 GLY A 57 6.862 -2.808 -10.791 1.00 0.00 H new ATOM 0 HA3 GLY A 57 8.231 -1.993 -10.061 1.00 0.00 H new ATOM 865 N GLY A 58 6.324 -3.617 -7.982 1.00 0.00 N ATOM 866 CA GLY A 58 6.327 -4.627 -6.947 1.00 0.00 C ATOM 867 C GLY A 58 7.091 -4.188 -5.715 1.00 0.00 C ATOM 868 O GLY A 58 7.796 -3.178 -5.736 1.00 0.00 O ATOM 0 H GLY A 58 5.493 -3.026 -8.001 1.00 0.00 H new ATOM 0 HA2 GLY A 58 5.299 -4.862 -6.670 1.00 0.00 H new ATOM 0 HA3 GLY A 58 6.769 -5.543 -7.338 1.00 0.00 H new ATOM 872 N LEU A 59 6.950 -4.952 -4.640 1.00 0.00 N ATOM 873 CA LEU A 59 7.625 -4.656 -3.382 1.00 0.00 C ATOM 874 C LEU A 59 9.102 -4.342 -3.612 1.00 0.00 C ATOM 875 O LEU A 59 9.693 -3.528 -2.903 1.00 0.00 O ATOM 876 CB LEU A 59 7.466 -5.849 -2.425 1.00 0.00 C ATOM 877 CG LEU A 59 8.476 -5.927 -1.280 1.00 0.00 C ATOM 878 CD1 LEU A 59 8.416 -4.670 -0.428 1.00 0.00 C ATOM 879 CD2 LEU A 59 8.213 -7.163 -0.437 1.00 0.00 C ATOM 0 H LEU A 59 6.368 -5.790 -4.614 1.00 0.00 H new ATOM 0 HA LEU A 59 7.168 -3.773 -2.936 1.00 0.00 H new ATOM 0 HB2 LEU A 59 6.464 -5.816 -1.998 1.00 0.00 H new ATOM 0 HB3 LEU A 59 7.534 -6.768 -3.007 1.00 0.00 H new ATOM 0 HG LEU A 59 9.479 -6.001 -1.701 1.00 0.00 H new ATOM 0 HD11 LEU A 59 9.142 -4.744 0.382 1.00 0.00 H new ATOM 0 HD12 LEU A 59 8.647 -3.801 -1.044 1.00 0.00 H new ATOM 0 HD13 LEU A 59 7.415 -4.562 -0.009 1.00 0.00 H new ATOM 0 HD21 LEU A 59 8.938 -7.210 0.376 1.00 0.00 H new ATOM 0 HD22 LEU A 59 7.206 -7.114 -0.023 1.00 0.00 H new ATOM 0 HD23 LEU A 59 8.307 -8.054 -1.058 1.00 0.00 H new ATOM 891 N GLU A 60 9.691 -5.002 -4.599 1.00 0.00 N ATOM 892 CA GLU A 60 11.100 -4.813 -4.915 1.00 0.00 C ATOM 893 C GLU A 60 11.376 -3.425 -5.494 1.00 0.00 C ATOM 894 O GLU A 60 12.432 -2.848 -5.249 1.00 0.00 O ATOM 895 CB GLU A 60 11.559 -5.889 -5.900 1.00 0.00 C ATOM 896 CG GLU A 60 11.409 -7.302 -5.364 1.00 0.00 C ATOM 897 CD GLU A 60 11.186 -8.322 -6.463 1.00 0.00 C ATOM 898 OE1 GLU A 60 10.037 -8.444 -6.936 1.00 0.00 O ATOM 899 OE2 GLU A 60 12.162 -8.999 -6.850 1.00 0.00 O ATOM 0 H GLU A 60 9.213 -5.676 -5.197 1.00 0.00 H new ATOM 0 HA GLU A 60 11.662 -4.899 -3.985 1.00 0.00 H new ATOM 0 HB2 GLU A 60 10.985 -5.795 -6.822 1.00 0.00 H new ATOM 0 HB3 GLU A 60 12.604 -5.715 -6.156 1.00 0.00 H new ATOM 0 HG2 GLU A 60 12.303 -7.570 -4.801 1.00 0.00 H new ATOM 0 HG3 GLU A 60 10.571 -7.335 -4.667 1.00 0.00 H new ATOM 906 N ALA A 61 10.435 -2.911 -6.284 1.00 0.00 N ATOM 907 CA ALA A 61 10.586 -1.613 -6.926 1.00 0.00 C ATOM 908 C ALA A 61 10.444 -0.472 -5.925 1.00 0.00 C ATOM 909 O ALA A 61 11.126 0.547 -6.034 1.00 0.00 O ATOM 910 CB ALA A 61 9.571 -1.465 -8.044 1.00 0.00 C ATOM 0 H ALA A 61 9.554 -3.381 -6.494 1.00 0.00 H new ATOM 0 HA ALA A 61 11.591 -1.560 -7.345 1.00 0.00 H new ATOM 0 HB1 ALA A 61 9.692 -0.491 -8.518 1.00 0.00 H new ATOM 0 HB2 ALA A 61 9.727 -2.251 -8.783 1.00 0.00 H new ATOM 0 HB3 ALA A 61 8.564 -1.547 -7.635 1.00 0.00 H new ATOM 916 N VAL A 62 9.556 -0.645 -4.951 1.00 0.00 N ATOM 917 CA VAL A 62 9.333 0.381 -3.939 1.00 0.00 C ATOM 918 C VAL A 62 10.590 0.585 -3.110 1.00 0.00 C ATOM 919 O VAL A 62 11.213 1.644 -3.165 1.00 0.00 O ATOM 920 CB VAL A 62 8.159 0.015 -3.012 1.00 0.00 C ATOM 921 CG1 VAL A 62 7.902 1.126 -2.007 1.00 0.00 C ATOM 922 CG2 VAL A 62 6.914 -0.270 -3.835 1.00 0.00 C ATOM 0 H VAL A 62 8.982 -1.481 -4.841 1.00 0.00 H new ATOM 0 HA VAL A 62 9.083 1.306 -4.459 1.00 0.00 H new ATOM 0 HB VAL A 62 8.420 -0.885 -2.456 1.00 0.00 H new ATOM 0 HG11 VAL A 62 7.069 0.847 -1.362 1.00 0.00 H new ATOM 0 HG12 VAL A 62 8.794 1.282 -1.401 1.00 0.00 H new ATOM 0 HG13 VAL A 62 7.658 2.047 -2.537 1.00 0.00 H new ATOM 0 HG21 VAL A 62 6.090 -0.528 -3.170 1.00 0.00 H new ATOM 0 HG22 VAL A 62 6.650 0.615 -4.414 1.00 0.00 H new ATOM 0 HG23 VAL A 62 7.108 -1.102 -4.512 1.00 0.00 H new ATOM 932 N ARG A 63 10.995 -0.449 -2.382 1.00 0.00 N ATOM 933 CA ARG A 63 12.237 -0.385 -1.622 1.00 0.00 C ATOM 934 C ARG A 63 13.378 0.019 -2.550 1.00 0.00 C ATOM 935 O ARG A 63 14.337 0.670 -2.136 1.00 0.00 O ATOM 936 CB ARG A 63 12.545 -1.731 -0.957 1.00 0.00 C ATOM 937 CG ARG A 63 12.127 -2.936 -1.784 1.00 0.00 C ATOM 938 CD ARG A 63 13.210 -4.002 -1.808 1.00 0.00 C ATOM 939 NE ARG A 63 14.507 -3.457 -2.199 1.00 0.00 N ATOM 940 CZ ARG A 63 15.614 -4.187 -2.294 1.00 0.00 C ATOM 941 NH1 ARG A 63 15.579 -5.485 -2.024 1.00 0.00 N ATOM 942 NH2 ARG A 63 16.756 -3.620 -2.657 1.00 0.00 N ATOM 0 H ARG A 63 10.489 -1.331 -2.302 1.00 0.00 H new ATOM 0 HA ARG A 63 12.127 0.360 -0.834 1.00 0.00 H new ATOM 0 HB2 ARG A 63 13.615 -1.791 -0.760 1.00 0.00 H new ATOM 0 HB3 ARG A 63 12.040 -1.772 0.008 1.00 0.00 H new ATOM 0 HG2 ARG A 63 11.209 -3.358 -1.374 1.00 0.00 H new ATOM 0 HG3 ARG A 63 11.905 -2.619 -2.803 1.00 0.00 H new ATOM 0 HD2 ARG A 63 13.291 -4.458 -0.821 1.00 0.00 H new ATOM 0 HD3 ARG A 63 12.925 -4.793 -2.502 1.00 0.00 H new ATOM 0 HE ARG A 63 14.567 -2.461 -2.411 1.00 0.00 H new ATOM 0 HH11 ARG A 63 14.702 -5.924 -1.743 1.00 0.00 H new ATOM 0 HH12 ARG A 63 16.429 -6.044 -2.097 1.00 0.00 H new ATOM 0 HH21 ARG A 63 16.787 -2.622 -2.864 1.00 0.00 H new ATOM 0 HH22 ARG A 63 17.604 -4.182 -2.729 1.00 0.00 H new ATOM 956 N GLN A 64 13.245 -0.364 -3.820 1.00 0.00 N ATOM 957 CA GLN A 64 14.232 -0.031 -4.835 1.00 0.00 C ATOM 958 C GLN A 64 14.326 1.479 -5.035 1.00 0.00 C ATOM 959 O GLN A 64 15.401 2.069 -4.927 1.00 0.00 O ATOM 960 CB GLN A 64 13.877 -0.692 -6.162 1.00 0.00 C ATOM 961 CG GLN A 64 14.652 -1.971 -6.436 1.00 0.00 C ATOM 962 CD GLN A 64 14.087 -2.757 -7.603 1.00 0.00 C ATOM 963 OE1 GLN A 64 13.908 -4.059 -7.408 1.00 0.00 O flip ATOM 964 NE2 GLN A 64 13.814 -2.201 -8.666 1.00 0.00 N flip ATOM 0 H GLN A 64 12.456 -0.909 -4.167 1.00 0.00 H new ATOM 0 HA GLN A 64 15.197 -0.402 -4.490 1.00 0.00 H new ATOM 0 HB2 GLN A 64 12.810 -0.915 -6.172 1.00 0.00 H new ATOM 0 HB3 GLN A 64 14.063 0.015 -6.971 1.00 0.00 H new ATOM 0 HG2 GLN A 64 15.694 -1.723 -6.640 1.00 0.00 H new ATOM 0 HG3 GLN A 64 14.642 -2.596 -5.543 1.00 0.00 H new ATOM 0 HE21 GLN A 64 13.968 -1.198 -8.771 1.00 0.00 H new ATOM 0 HE22 GLN A 64 13.434 -2.743 -9.442 1.00 0.00 H new ATOM 973 N GLU A 65 13.186 2.090 -5.356 1.00 0.00 N ATOM 974 CA GLU A 65 13.123 3.524 -5.623 1.00 0.00 C ATOM 975 C GLU A 65 13.343 4.342 -4.355 1.00 0.00 C ATOM 976 O GLU A 65 13.977 5.396 -4.392 1.00 0.00 O ATOM 977 CB GLU A 65 11.769 3.881 -6.246 1.00 0.00 C ATOM 978 CG GLU A 65 10.612 3.858 -5.261 1.00 0.00 C ATOM 979 CD GLU A 65 9.284 4.189 -5.912 1.00 0.00 C ATOM 980 OE1 GLU A 65 9.254 5.092 -6.775 1.00 0.00 O ATOM 981 OE2 GLU A 65 8.273 3.547 -5.559 1.00 0.00 O ATOM 0 H GLU A 65 12.290 1.610 -5.437 1.00 0.00 H new ATOM 0 HA GLU A 65 13.923 3.769 -6.322 1.00 0.00 H new ATOM 0 HB2 GLU A 65 11.835 4.874 -6.690 1.00 0.00 H new ATOM 0 HB3 GLU A 65 11.558 3.183 -7.056 1.00 0.00 H new ATOM 0 HG2 GLU A 65 10.551 2.872 -4.801 1.00 0.00 H new ATOM 0 HG3 GLU A 65 10.807 4.571 -4.460 1.00 0.00 H new ATOM 988 N MET A 66 12.800 3.867 -3.241 1.00 0.00 N ATOM 989 CA MET A 66 12.946 4.564 -1.969 1.00 0.00 C ATOM 990 C MET A 66 14.420 4.748 -1.630 1.00 0.00 C ATOM 991 O MET A 66 14.823 5.776 -1.085 1.00 0.00 O ATOM 992 CB MET A 66 12.247 3.787 -0.852 1.00 0.00 C ATOM 993 CG MET A 66 10.829 4.260 -0.576 1.00 0.00 C ATOM 994 SD MET A 66 10.757 5.996 -0.092 1.00 0.00 S ATOM 995 CE MET A 66 9.701 5.899 1.352 1.00 0.00 C ATOM 0 H MET A 66 12.256 3.005 -3.192 1.00 0.00 H new ATOM 0 HA MET A 66 12.481 5.545 -2.060 1.00 0.00 H new ATOM 0 HB2 MET A 66 12.223 2.730 -1.116 1.00 0.00 H new ATOM 0 HB3 MET A 66 12.834 3.874 0.062 1.00 0.00 H new ATOM 0 HG2 MET A 66 10.220 4.110 -1.468 1.00 0.00 H new ATOM 0 HG3 MET A 66 10.393 3.648 0.214 1.00 0.00 H new ATOM 0 HE1 MET A 66 9.111 6.812 1.433 1.00 0.00 H new ATOM 0 HE2 MET A 66 9.033 5.043 1.258 1.00 0.00 H new ATOM 0 HE3 MET A 66 10.315 5.783 2.245 1.00 0.00 H new ATOM 1200 N VAL A 82 5.152 8.721 -2.626 1.00 0.00 N ATOM 1201 CA VAL A 82 4.263 9.184 -1.565 1.00 0.00 C ATOM 1202 C VAL A 82 3.089 9.975 -2.129 1.00 0.00 C ATOM 1203 O VAL A 82 1.967 9.879 -1.631 1.00 0.00 O ATOM 1204 CB VAL A 82 5.012 10.059 -0.544 1.00 0.00 C ATOM 1205 CG1 VAL A 82 4.219 10.179 0.745 1.00 0.00 C ATOM 1206 CG2 VAL A 82 6.399 9.498 -0.274 1.00 0.00 C ATOM 0 HA VAL A 82 3.887 8.293 -1.063 1.00 0.00 H new ATOM 0 HB VAL A 82 5.124 11.057 -0.967 1.00 0.00 H new ATOM 0 HG11 VAL A 82 4.767 10.802 1.453 1.00 0.00 H new ATOM 0 HG12 VAL A 82 3.251 10.634 0.536 1.00 0.00 H new ATOM 0 HG13 VAL A 82 4.069 9.188 1.174 1.00 0.00 H new ATOM 0 HG21 VAL A 82 6.913 10.130 0.450 1.00 0.00 H new ATOM 0 HG22 VAL A 82 6.311 8.487 0.125 1.00 0.00 H new ATOM 0 HG23 VAL A 82 6.969 9.474 -1.203 1.00 0.00 H new ATOM 1216 N GLY A 83 3.354 10.763 -3.164 1.00 0.00 N ATOM 1217 CA GLY A 83 2.307 11.564 -3.766 1.00 0.00 C ATOM 1218 C GLY A 83 1.285 10.721 -4.501 1.00 0.00 C ATOM 1219 O GLY A 83 0.081 10.957 -4.391 1.00 0.00 O ATOM 0 H GLY A 83 4.273 10.861 -3.596 1.00 0.00 H new ATOM 0 HA2 GLY A 83 1.806 12.144 -2.991 1.00 0.00 H new ATOM 0 HA3 GLY A 83 2.752 12.277 -4.460 1.00 0.00 H new ATOM 1223 N ALA A 84 1.763 9.737 -5.256 1.00 0.00 N ATOM 1224 CA ALA A 84 0.879 8.853 -6.005 1.00 0.00 C ATOM 1225 C ALA A 84 0.019 8.018 -5.063 1.00 0.00 C ATOM 1226 O ALA A 84 -1.198 7.933 -5.229 1.00 0.00 O ATOM 1227 CB ALA A 84 1.687 7.953 -6.928 1.00 0.00 C ATOM 0 H ALA A 84 2.756 9.532 -5.365 1.00 0.00 H new ATOM 0 HA ALA A 84 0.216 9.469 -6.612 1.00 0.00 H new ATOM 0 HB1 ALA A 84 1.012 7.299 -7.480 1.00 0.00 H new ATOM 0 HB2 ALA A 84 2.253 8.566 -7.629 1.00 0.00 H new ATOM 0 HB3 ALA A 84 2.375 7.349 -6.336 1.00 0.00 H new ATOM 1233 N LEU A 85 0.659 7.408 -4.070 1.00 0.00 N ATOM 1234 CA LEU A 85 -0.049 6.588 -3.094 1.00 0.00 C ATOM 1235 C LEU A 85 -1.067 7.423 -2.328 1.00 0.00 C ATOM 1236 O LEU A 85 -2.183 6.973 -2.068 1.00 0.00 O ATOM 1237 CB LEU A 85 0.941 5.947 -2.120 1.00 0.00 C ATOM 1238 CG LEU A 85 0.308 5.246 -0.915 1.00 0.00 C ATOM 1239 CD1 LEU A 85 -0.801 4.306 -1.363 1.00 0.00 C ATOM 1240 CD2 LEU A 85 1.365 4.489 -0.126 1.00 0.00 C ATOM 0 H LEU A 85 1.666 7.466 -3.920 1.00 0.00 H new ATOM 0 HA LEU A 85 -0.578 5.800 -3.630 1.00 0.00 H new ATOM 0 HB2 LEU A 85 1.545 5.222 -2.666 1.00 0.00 H new ATOM 0 HB3 LEU A 85 1.620 6.719 -1.756 1.00 0.00 H new ATOM 0 HG LEU A 85 -0.130 6.005 -0.266 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -1.238 3.818 -0.492 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -1.571 4.874 -1.885 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -0.390 3.552 -2.034 1.00 0.00 H new ATOM 0 HD21 LEU A 85 0.899 3.996 0.727 1.00 0.00 H new ATOM 0 HD22 LEU A 85 1.831 3.741 -0.767 1.00 0.00 H new ATOM 0 HD23 LEU A 85 2.124 5.187 0.228 1.00 0.00 H new ATOM 1252 N MET A 86 -0.679 8.645 -1.973 1.00 0.00 N ATOM 1253 CA MET A 86 -1.569 9.546 -1.253 1.00 0.00 C ATOM 1254 C MET A 86 -2.891 9.688 -1.997 1.00 0.00 C ATOM 1255 O MET A 86 -3.957 9.753 -1.385 1.00 0.00 O ATOM 1256 CB MET A 86 -0.915 10.918 -1.076 1.00 0.00 C ATOM 1257 CG MET A 86 -0.190 11.081 0.251 1.00 0.00 C ATOM 1258 SD MET A 86 0.005 12.809 0.728 1.00 0.00 S ATOM 1259 CE MET A 86 1.680 13.127 0.181 1.00 0.00 C ATOM 0 H MET A 86 0.244 9.032 -2.172 1.00 0.00 H new ATOM 0 HA MET A 86 -1.763 9.124 -0.267 1.00 0.00 H new ATOM 0 HB2 MET A 86 -0.208 11.082 -1.889 1.00 0.00 H new ATOM 0 HB3 MET A 86 -1.681 11.689 -1.159 1.00 0.00 H new ATOM 0 HG2 MET A 86 -0.741 10.553 1.029 1.00 0.00 H new ATOM 0 HG3 MET A 86 0.792 10.614 0.184 1.00 0.00 H new ATOM 0 HE1 MET A 86 1.779 14.176 -0.097 1.00 0.00 H new ATOM 0 HE2 MET A 86 2.376 12.898 0.988 1.00 0.00 H new ATOM 0 HE3 MET A 86 1.906 12.500 -0.682 1.00 0.00 H new ATOM 1269 N HIS A 87 -2.811 9.715 -3.324 1.00 0.00 N ATOM 1270 CA HIS A 87 -4.001 9.818 -4.160 1.00 0.00 C ATOM 1271 C HIS A 87 -4.778 8.509 -4.141 1.00 0.00 C ATOM 1272 O HIS A 87 -6.002 8.502 -4.016 1.00 0.00 O ATOM 1273 CB HIS A 87 -3.614 10.172 -5.596 1.00 0.00 C ATOM 1274 CG HIS A 87 -4.461 11.252 -6.195 1.00 0.00 C ATOM 1275 ND1 HIS A 87 -5.636 10.998 -6.873 1.00 0.00 N ATOM 1276 CD2 HIS A 87 -4.300 12.596 -6.215 1.00 0.00 C ATOM 1277 CE1 HIS A 87 -6.160 12.140 -7.284 1.00 0.00 C ATOM 1278 NE2 HIS A 87 -5.368 13.123 -6.898 1.00 0.00 N ATOM 0 H HIS A 87 -1.934 9.667 -3.843 1.00 0.00 H new ATOM 0 HA HIS A 87 -4.634 10.610 -3.760 1.00 0.00 H new ATOM 0 HB2 HIS A 87 -2.571 10.487 -5.615 1.00 0.00 H new ATOM 0 HB3 HIS A 87 -3.689 9.278 -6.215 1.00 0.00 H new ATOM 0 HD2 HIS A 87 -3.484 13.150 -5.776 1.00 0.00 H new ATOM 0 HE1 HIS A 87 -7.079 12.250 -7.840 1.00 0.00 H new ATOM 0 HE2 HIS A 87 -5.524 14.115 -7.078 1.00 0.00 H new ATOM 1287 N VAL A 88 -4.055 7.401 -4.259 1.00 0.00 N ATOM 1288 CA VAL A 88 -4.674 6.083 -4.235 1.00 0.00 C ATOM 1289 C VAL A 88 -5.529 5.916 -2.985 1.00 0.00 C ATOM 1290 O VAL A 88 -6.608 5.328 -3.031 1.00 0.00 O ATOM 1291 CB VAL A 88 -3.617 4.963 -4.276 1.00 0.00 C ATOM 1292 CG1 VAL A 88 -4.282 3.596 -4.272 1.00 0.00 C ATOM 1293 CG2 VAL A 88 -2.716 5.123 -5.492 1.00 0.00 C ATOM 0 H VAL A 88 -3.041 7.390 -4.372 1.00 0.00 H new ATOM 0 HA VAL A 88 -5.302 6.005 -5.123 1.00 0.00 H new ATOM 0 HB VAL A 88 -2.999 5.041 -3.381 1.00 0.00 H new ATOM 0 HG11 VAL A 88 -3.518 2.819 -4.301 1.00 0.00 H new ATOM 0 HG12 VAL A 88 -4.878 3.484 -3.367 1.00 0.00 H new ATOM 0 HG13 VAL A 88 -4.928 3.503 -5.145 1.00 0.00 H new ATOM 0 HG21 VAL A 88 -1.976 4.323 -5.504 1.00 0.00 H new ATOM 0 HG22 VAL A 88 -3.318 5.074 -6.400 1.00 0.00 H new ATOM 0 HG23 VAL A 88 -2.208 6.086 -5.444 1.00 0.00 H new ATOM 1303 N MET A 89 -5.033 6.435 -1.866 1.00 0.00 N ATOM 1304 CA MET A 89 -5.756 6.360 -0.602 1.00 0.00 C ATOM 1305 C MET A 89 -7.047 7.171 -0.664 1.00 0.00 C ATOM 1306 O MET A 89 -8.027 6.850 0.008 1.00 0.00 O ATOM 1307 CB MET A 89 -4.877 6.862 0.546 1.00 0.00 C ATOM 1308 CG MET A 89 -3.665 5.983 0.813 1.00 0.00 C ATOM 1309 SD MET A 89 -4.107 4.260 1.108 1.00 0.00 S ATOM 1310 CE MET A 89 -4.851 4.372 2.734 1.00 0.00 C ATOM 0 H MET A 89 -4.133 6.912 -1.809 1.00 0.00 H new ATOM 0 HA MET A 89 -6.013 5.316 -0.422 1.00 0.00 H new ATOM 0 HB2 MET A 89 -4.539 7.873 0.319 1.00 0.00 H new ATOM 0 HB3 MET A 89 -5.478 6.923 1.453 1.00 0.00 H new ATOM 0 HG2 MET A 89 -2.986 6.039 -0.038 1.00 0.00 H new ATOM 0 HG3 MET A 89 -3.125 6.369 1.678 1.00 0.00 H new ATOM 0 HE1 MET A 89 -4.398 3.632 3.393 1.00 0.00 H new ATOM 0 HE2 MET A 89 -4.687 5.370 3.141 1.00 0.00 H new ATOM 0 HE3 MET A 89 -5.922 4.183 2.658 1.00 0.00 H new