USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 300 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 39 HIS :FLIP no HD1:sc= -0.203 F(o=-11,f=-10) USER MOD Set 1.2: A 40 THR OG1 : rot 180:sc= 0 USER MOD Set 1.3: A 43 GLN :FLIP amide:sc= -2.39! X(o=-11,f=-10!) USER MOD Set 1.4: A 44 HIS : no HD1:sc= -7.6! C(o=-10!,f=-11!) USER MOD Set 2.1: A 15 THR OG1 : rot -29:sc= 0.112 USER MOD Set 2.2: A 18 GLN : amide:sc= -0.639 X(o=-0.53,f=-0.4) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 173:sc= 0.325 (180deg=0.307) USER MOD Single : A 24 GLN :FLIP amide:sc= -1.51! C(o=-2.8!,f=-1.5!) USER MOD Single : A 26 GLN : amide:sc= 0.0432 K(o=0.043,f=-1.1) USER MOD Single : A 29 THR OG1 : rot 169:sc= 0.45 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl 135:sc= -1.78 (180deg=-4.53!) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 CYS SG : rot -75:sc= 0.146 USER MOD Single : A 45 ASN : amide:sc= -0.238 K(o=-0.24,f=-2.2!) USER MOD Single : A 47 ASN : amide:sc= -0.153 K(o=-0.15,f=-1.2!) USER MOD Single : A 53 GLN :FLIP amide:sc= -1.41 F(o=-2.6!,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 175 N THR A 15 5.940 8.532 7.813 1.00 0.00 N ATOM 176 CA THR A 15 6.830 8.267 8.930 1.00 0.00 C ATOM 177 C THR A 15 7.297 6.810 8.905 1.00 0.00 C ATOM 178 O THR A 15 6.707 5.977 8.219 1.00 0.00 O ATOM 179 CB THR A 15 6.098 8.648 10.219 1.00 0.00 C ATOM 180 OG1 THR A 15 5.040 7.697 10.312 1.00 0.00 O ATOM 181 CG2 THR A 15 5.380 9.994 10.108 1.00 0.00 C ATOM 0 HA THR A 15 7.737 8.868 8.864 1.00 0.00 H new ATOM 0 HB THR A 15 6.810 8.683 11.044 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.779 7.409 9.412 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.877 10.217 11.049 1.00 0.00 H new ATOM 0 HG22 THR A 15 6.106 10.777 9.891 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.644 9.949 9.305 1.00 0.00 H new ATOM 189 N GLN A 16 8.353 6.548 9.662 1.00 0.00 N ATOM 190 CA GLN A 16 8.906 5.206 9.735 1.00 0.00 C ATOM 191 C GLN A 16 7.783 4.175 9.866 1.00 0.00 C ATOM 192 O GLN A 16 7.676 3.262 9.049 1.00 0.00 O ATOM 193 CB GLN A 16 9.900 5.085 10.892 1.00 0.00 C ATOM 194 CG GLN A 16 11.331 5.337 10.415 1.00 0.00 C ATOM 195 CD GLN A 16 11.554 6.819 10.109 1.00 0.00 C ATOM 196 OE1 GLN A 16 11.536 7.254 8.969 1.00 0.00 O ATOM 197 NE2 GLN A 16 11.766 7.568 11.187 1.00 0.00 N ATOM 0 H GLN A 16 8.840 7.242 10.230 1.00 0.00 H new ATOM 0 HA GLN A 16 9.449 5.007 8.811 1.00 0.00 H new ATOM 0 HB2 GLN A 16 9.642 5.800 11.673 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.830 4.091 11.334 1.00 0.00 H new ATOM 0 HG2 GLN A 16 12.036 5.010 11.179 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.530 4.744 9.523 1.00 0.00 H new ATOM 0 HE21 GLN A 16 11.768 7.140 12.113 1.00 0.00 H new ATOM 0 HE22 GLN A 16 11.927 8.570 11.088 1.00 0.00 H new ATOM 206 N GLU A 17 6.975 4.356 10.900 1.00 0.00 N ATOM 207 CA GLU A 17 5.864 3.453 11.149 1.00 0.00 C ATOM 208 C GLU A 17 5.157 3.107 9.837 1.00 0.00 C ATOM 209 O GLU A 17 5.159 1.953 9.412 1.00 0.00 O ATOM 210 CB GLU A 17 4.884 4.055 12.158 1.00 0.00 C ATOM 211 CG GLU A 17 4.139 2.957 12.920 1.00 0.00 C ATOM 212 CD GLU A 17 2.731 3.415 13.305 1.00 0.00 C ATOM 213 OE1 GLU A 17 2.621 4.097 14.347 1.00 0.00 O ATOM 214 OE2 GLU A 17 1.796 3.073 12.549 1.00 0.00 O ATOM 0 H GLU A 17 7.067 5.115 11.575 1.00 0.00 H new ATOM 0 HA GLU A 17 6.258 2.533 11.580 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.424 4.689 12.861 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.168 4.693 11.639 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.078 2.060 12.304 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.697 2.690 13.818 1.00 0.00 H new ATOM 221 N GLN A 18 4.570 4.129 9.231 1.00 0.00 N ATOM 222 CA GLN A 18 3.861 3.947 7.976 1.00 0.00 C ATOM 223 C GLN A 18 4.743 3.204 6.970 1.00 0.00 C ATOM 224 O GLN A 18 4.378 2.131 6.493 1.00 0.00 O ATOM 225 CB GLN A 18 3.396 5.290 7.409 1.00 0.00 C ATOM 226 CG GLN A 18 2.179 5.816 8.174 1.00 0.00 C ATOM 227 CD GLN A 18 1.771 7.202 7.669 1.00 0.00 C ATOM 228 OE1 GLN A 18 2.571 8.119 7.581 1.00 0.00 O ATOM 229 NE2 GLN A 18 0.486 7.302 7.344 1.00 0.00 N ATOM 0 H GLN A 18 4.571 5.085 9.586 1.00 0.00 H new ATOM 0 HA GLN A 18 2.974 3.343 8.167 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.208 6.015 7.468 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.146 5.177 6.354 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.345 5.123 8.059 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.408 5.866 9.239 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.129 6.494 7.442 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.115 8.186 6.997 1.00 0.00 H new ATOM 238 N THR A 19 5.888 3.804 6.679 1.00 0.00 N ATOM 239 CA THR A 19 6.825 3.213 5.739 1.00 0.00 C ATOM 240 C THR A 19 6.933 1.705 5.971 1.00 0.00 C ATOM 241 O THR A 19 6.548 0.911 5.114 1.00 0.00 O ATOM 242 CB THR A 19 8.160 3.946 5.878 1.00 0.00 C ATOM 243 OG1 THR A 19 7.939 5.195 5.228 1.00 0.00 O ATOM 244 CG2 THR A 19 9.275 3.293 5.059 1.00 0.00 C ATOM 0 H THR A 19 6.188 4.694 7.078 1.00 0.00 H new ATOM 0 HA THR A 19 6.480 3.328 4.711 1.00 0.00 H new ATOM 0 HB THR A 19 8.450 3.975 6.928 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.755 5.736 5.273 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.201 3.853 5.193 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.420 2.266 5.395 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.000 3.294 4.004 1.00 0.00 H new ATOM 252 N GLU A 20 7.459 1.354 7.136 1.00 0.00 N ATOM 253 CA GLU A 20 7.623 -0.045 7.492 1.00 0.00 C ATOM 254 C GLU A 20 6.419 -0.859 7.014 1.00 0.00 C ATOM 255 O GLU A 20 6.562 -1.762 6.191 1.00 0.00 O ATOM 256 CB GLU A 20 7.830 -0.206 9.000 1.00 0.00 C ATOM 257 CG GLU A 20 9.148 -0.923 9.298 1.00 0.00 C ATOM 258 CD GLU A 20 9.401 -1.000 10.805 1.00 0.00 C ATOM 259 OE1 GLU A 20 8.685 -1.787 11.461 1.00 0.00 O ATOM 260 OE2 GLU A 20 10.305 -0.271 11.267 1.00 0.00 O ATOM 0 H GLU A 20 7.777 2.015 7.845 1.00 0.00 H new ATOM 0 HA GLU A 20 8.515 -0.425 6.993 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.829 0.774 9.478 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.000 -0.770 9.427 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.122 -1.929 8.878 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.970 -0.396 8.814 1.00 0.00 H new ATOM 267 N LYS A 21 5.258 -0.511 7.551 1.00 0.00 N ATOM 268 CA LYS A 21 4.030 -1.198 7.189 1.00 0.00 C ATOM 269 C LYS A 21 4.015 -1.446 5.680 1.00 0.00 C ATOM 270 O LYS A 21 3.952 -2.591 5.236 1.00 0.00 O ATOM 271 CB LYS A 21 2.813 -0.423 7.698 1.00 0.00 C ATOM 272 CG LYS A 21 2.214 -1.092 8.936 1.00 0.00 C ATOM 273 CD LYS A 21 0.741 -0.717 9.104 1.00 0.00 C ATOM 274 CE LYS A 21 0.049 -1.645 10.105 1.00 0.00 C ATOM 275 NZ LYS A 21 -0.841 -0.871 10.999 1.00 0.00 N ATOM 0 H LYS A 21 5.142 0.238 8.234 1.00 0.00 H new ATOM 0 HA LYS A 21 3.982 -2.174 7.672 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.103 0.600 7.938 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.060 -0.365 6.912 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.310 -2.174 8.851 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.773 -0.791 9.822 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.662 0.315 9.445 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.235 -0.774 8.140 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.529 -2.400 9.571 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.796 -2.175 10.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.391 -1.525 11.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.269 -0.251 11.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.490 -0.293 10.427 1.00 0.00 H new ATOM 289 N LEU A 22 4.075 -0.353 4.932 1.00 0.00 N ATOM 290 CA LEU A 22 4.068 -0.438 3.482 1.00 0.00 C ATOM 291 C LEU A 22 4.962 -1.598 3.039 1.00 0.00 C ATOM 292 O LEU A 22 4.524 -2.477 2.299 1.00 0.00 O ATOM 293 CB LEU A 22 4.456 0.908 2.865 1.00 0.00 C ATOM 294 CG LEU A 22 3.393 1.577 1.992 1.00 0.00 C ATOM 295 CD1 LEU A 22 3.964 2.801 1.274 1.00 0.00 C ATOM 296 CD2 LEU A 22 2.776 0.575 1.014 1.00 0.00 C ATOM 0 H LEU A 22 4.129 0.595 5.304 1.00 0.00 H new ATOM 0 HA LEU A 22 3.063 -0.652 3.118 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.719 1.593 3.671 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.354 0.764 2.264 1.00 0.00 H new ATOM 0 HG LEU A 22 2.591 1.929 2.641 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.188 3.258 0.660 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.316 3.523 2.010 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.796 2.495 0.639 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.024 1.077 0.406 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.555 0.171 0.367 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.309 -0.237 1.571 1.00 0.00 H new ATOM 308 N LEU A 23 6.200 -1.562 3.511 1.00 0.00 N ATOM 309 CA LEU A 23 7.160 -2.600 3.172 1.00 0.00 C ATOM 310 C LEU A 23 6.487 -3.969 3.290 1.00 0.00 C ATOM 311 O LEU A 23 6.352 -4.686 2.300 1.00 0.00 O ATOM 312 CB LEU A 23 8.423 -2.460 4.025 1.00 0.00 C ATOM 313 CG LEU A 23 8.906 -1.030 4.278 1.00 0.00 C ATOM 314 CD1 LEU A 23 10.315 -1.025 4.874 1.00 0.00 C ATOM 315 CD2 LEU A 23 8.820 -0.188 3.003 1.00 0.00 C ATOM 0 H LEU A 23 6.560 -0.831 4.125 1.00 0.00 H new ATOM 0 HA LEU A 23 7.488 -2.493 2.138 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.242 -2.937 4.988 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.228 -3.014 3.541 1.00 0.00 H new ATOM 0 HG LEU A 23 8.244 -0.571 5.012 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.634 0.003 5.044 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.312 -1.565 5.821 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.004 -1.509 4.182 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.169 0.823 3.211 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.444 -0.635 2.229 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.786 -0.152 2.660 1.00 0.00 H new ATOM 327 N GLN A 24 6.082 -4.291 4.510 1.00 0.00 N ATOM 328 CA GLN A 24 5.427 -5.561 4.771 1.00 0.00 C ATOM 329 C GLN A 24 4.363 -5.837 3.706 1.00 0.00 C ATOM 330 O GLN A 24 4.474 -6.799 2.947 1.00 0.00 O ATOM 331 CB GLN A 24 4.818 -5.587 6.174 1.00 0.00 C ATOM 332 CG GLN A 24 5.510 -6.630 7.053 1.00 0.00 C ATOM 333 CD GLN A 24 4.635 -7.874 7.221 1.00 0.00 C ATOM 334 OE1 GLN A 24 4.642 -8.687 6.168 1.00 0.00 O flip ATOM 335 NE2 GLN A 24 3.995 -8.081 8.239 1.00 0.00 N flip ATOM 0 H GLN A 24 6.195 -3.694 5.329 1.00 0.00 H new ATOM 0 HA GLN A 24 6.177 -6.351 4.722 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.909 -4.602 6.632 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.753 -5.811 6.108 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.465 -6.910 6.608 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.728 -6.200 8.030 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.035 -7.415 9.011 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.420 -8.920 8.318 1.00 0.00 H new ATOM 344 N PHE A 25 3.356 -4.976 3.685 1.00 0.00 N ATOM 345 CA PHE A 25 2.273 -5.115 2.726 1.00 0.00 C ATOM 346 C PHE A 25 2.814 -5.413 1.327 1.00 0.00 C ATOM 347 O PHE A 25 2.496 -6.448 0.742 1.00 0.00 O ATOM 348 CB PHE A 25 1.526 -3.780 2.698 1.00 0.00 C ATOM 349 CG PHE A 25 0.291 -3.777 1.795 1.00 0.00 C ATOM 350 CD1 PHE A 25 -0.835 -4.433 2.181 1.00 0.00 C ATOM 351 CD2 PHE A 25 0.320 -3.117 0.606 1.00 0.00 C ATOM 352 CE1 PHE A 25 -1.982 -4.430 1.343 1.00 0.00 C ATOM 353 CE2 PHE A 25 -0.826 -3.114 -0.232 1.00 0.00 C ATOM 354 CZ PHE A 25 -1.953 -3.771 0.154 1.00 0.00 C ATOM 0 H PHE A 25 3.267 -4.180 4.316 1.00 0.00 H new ATOM 0 HA PHE A 25 1.622 -5.939 3.017 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.222 -3.524 3.713 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.210 -3.000 2.364 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.858 -4.957 3.125 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.215 -2.595 0.299 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.877 -4.951 1.650 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.803 -2.590 -1.176 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.825 -3.769 -0.484 1.00 0.00 H new ATOM 364 N GLN A 26 3.623 -4.489 0.830 1.00 0.00 N ATOM 365 CA GLN A 26 4.211 -4.640 -0.490 1.00 0.00 C ATOM 366 C GLN A 26 4.700 -6.075 -0.692 1.00 0.00 C ATOM 367 O GLN A 26 4.255 -6.762 -1.610 1.00 0.00 O ATOM 368 CB GLN A 26 5.349 -3.639 -0.700 1.00 0.00 C ATOM 369 CG GLN A 26 5.167 -2.869 -2.010 1.00 0.00 C ATOM 370 CD GLN A 26 6.511 -2.371 -2.545 1.00 0.00 C ATOM 371 OE1 GLN A 26 7.529 -2.412 -1.874 1.00 0.00 O ATOM 372 NE2 GLN A 26 6.458 -1.900 -3.787 1.00 0.00 N ATOM 0 H GLN A 26 3.885 -3.633 1.318 1.00 0.00 H new ATOM 0 HA GLN A 26 3.443 -4.430 -1.235 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.382 -2.940 0.135 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.303 -4.165 -0.713 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.692 -3.512 -2.751 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.500 -2.022 -1.849 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.572 -1.895 -4.293 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.303 -1.544 -4.234 1.00 0.00 H new ATOM 381 N ASP A 27 5.608 -6.486 0.181 1.00 0.00 N ATOM 382 CA ASP A 27 6.161 -7.828 0.109 1.00 0.00 C ATOM 383 C ASP A 27 5.019 -8.844 0.055 1.00 0.00 C ATOM 384 O ASP A 27 5.076 -9.807 -0.708 1.00 0.00 O ATOM 385 CB ASP A 27 7.012 -8.139 1.342 1.00 0.00 C ATOM 386 CG ASP A 27 8.268 -8.969 1.068 1.00 0.00 C ATOM 387 OD1 ASP A 27 8.640 -9.060 -0.122 1.00 0.00 O ATOM 388 OD2 ASP A 27 8.828 -9.494 2.055 1.00 0.00 O ATOM 0 H ASP A 27 5.974 -5.914 0.942 1.00 0.00 H new ATOM 0 HA ASP A 27 6.783 -7.889 -0.784 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.310 -7.199 1.806 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.395 -8.670 2.066 1.00 0.00 H new ATOM 393 N LEU A 28 4.008 -8.594 0.874 1.00 0.00 N ATOM 394 CA LEU A 28 2.854 -9.475 0.928 1.00 0.00 C ATOM 395 C LEU A 28 2.136 -9.453 -0.423 1.00 0.00 C ATOM 396 O LEU A 28 2.052 -10.475 -1.102 1.00 0.00 O ATOM 397 CB LEU A 28 1.953 -9.106 2.109 1.00 0.00 C ATOM 398 CG LEU A 28 2.513 -9.412 3.500 1.00 0.00 C ATOM 399 CD1 LEU A 28 2.205 -8.275 4.477 1.00 0.00 C ATOM 400 CD2 LEU A 28 2.003 -10.760 4.012 1.00 0.00 C ATOM 0 H LEU A 28 3.964 -7.794 1.505 1.00 0.00 H new ATOM 0 HA LEU A 28 3.169 -10.503 1.105 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.733 -8.040 2.054 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.005 -9.633 1.996 1.00 0.00 H new ATOM 0 HG LEU A 28 3.598 -9.486 3.423 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.614 -8.517 5.458 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.656 -7.351 4.114 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.126 -8.145 4.556 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.416 -10.953 5.002 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.915 -10.739 4.071 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.314 -11.550 3.329 1.00 0.00 H new ATOM 412 N THR A 29 1.637 -8.276 -0.772 1.00 0.00 N ATOM 413 CA THR A 29 0.929 -8.108 -2.030 1.00 0.00 C ATOM 414 C THR A 29 1.863 -8.388 -3.209 1.00 0.00 C ATOM 415 O THR A 29 1.785 -9.447 -3.830 1.00 0.00 O ATOM 416 CB THR A 29 0.330 -6.700 -2.050 1.00 0.00 C ATOM 417 OG1 THR A 29 1.456 -5.841 -1.891 1.00 0.00 O ATOM 418 CG2 THR A 29 -0.534 -6.414 -0.820 1.00 0.00 C ATOM 0 H THR A 29 1.709 -7.430 -0.206 1.00 0.00 H new ATOM 0 HA THR A 29 0.114 -8.825 -2.125 1.00 0.00 H new ATOM 0 HB THR A 29 -0.269 -6.573 -2.952 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.187 -4.914 -2.063 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.935 -5.402 -0.884 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.357 -7.128 -0.779 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.073 -6.508 0.081 1.00 0.00 H new ATOM 426 N GLY A 30 2.725 -7.420 -3.483 1.00 0.00 N ATOM 427 CA GLY A 30 3.673 -7.548 -4.576 1.00 0.00 C ATOM 428 C GLY A 30 3.419 -6.489 -5.650 1.00 0.00 C ATOM 429 O GLY A 30 3.940 -6.586 -6.760 1.00 0.00 O ATOM 0 H GLY A 30 2.787 -6.543 -2.966 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.689 -7.447 -4.194 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.595 -8.542 -5.015 1.00 0.00 H new ATOM 433 N ILE A 31 2.618 -5.499 -5.282 1.00 0.00 N ATOM 434 CA ILE A 31 2.288 -4.422 -6.199 1.00 0.00 C ATOM 435 C ILE A 31 3.541 -3.585 -6.468 1.00 0.00 C ATOM 436 O ILE A 31 4.284 -3.260 -5.543 1.00 0.00 O ATOM 437 CB ILE A 31 1.107 -3.608 -5.668 1.00 0.00 C ATOM 438 CG1 ILE A 31 -0.174 -4.445 -5.654 1.00 0.00 C ATOM 439 CG2 ILE A 31 0.935 -2.310 -6.459 1.00 0.00 C ATOM 440 CD1 ILE A 31 -1.089 -4.028 -4.500 1.00 0.00 C ATOM 0 H ILE A 31 2.188 -5.421 -4.360 1.00 0.00 H new ATOM 0 HA ILE A 31 1.961 -4.825 -7.158 1.00 0.00 H new ATOM 0 HB ILE A 31 1.321 -3.330 -4.636 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.700 -4.327 -6.601 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.078 -5.501 -5.559 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.088 -1.751 -6.061 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.840 -1.709 -6.373 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.754 -2.544 -7.508 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.992 -4.638 -4.513 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.568 -4.170 -3.553 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.359 -2.978 -4.611 1.00 0.00 H new ATOM 452 N GLU A 32 3.736 -3.261 -7.737 1.00 0.00 N ATOM 453 CA GLU A 32 4.886 -2.469 -8.139 1.00 0.00 C ATOM 454 C GLU A 32 4.672 -0.999 -7.771 1.00 0.00 C ATOM 455 O GLU A 32 5.437 -0.433 -6.992 1.00 0.00 O ATOM 456 CB GLU A 32 5.164 -2.625 -9.636 1.00 0.00 C ATOM 457 CG GLU A 32 6.417 -3.469 -9.876 1.00 0.00 C ATOM 458 CD GLU A 32 6.563 -3.825 -11.356 1.00 0.00 C ATOM 459 OE1 GLU A 32 6.274 -2.935 -12.185 1.00 0.00 O ATOM 460 OE2 GLU A 32 6.960 -4.979 -11.626 1.00 0.00 O ATOM 0 H GLU A 32 3.117 -3.532 -8.501 1.00 0.00 H new ATOM 0 HA GLU A 32 5.761 -2.835 -7.601 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.308 -3.093 -10.122 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.291 -1.642 -10.090 1.00 0.00 H new ATOM 0 HG2 GLU A 32 7.298 -2.921 -9.541 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.364 -4.382 -9.282 1.00 0.00 H new ATOM 467 N SER A 33 3.628 -0.424 -8.350 1.00 0.00 N ATOM 468 CA SER A 33 3.304 0.969 -8.092 1.00 0.00 C ATOM 469 C SER A 33 3.008 1.172 -6.605 1.00 0.00 C ATOM 470 O SER A 33 1.931 0.816 -6.129 1.00 0.00 O ATOM 471 CB SER A 33 2.112 1.423 -8.938 1.00 0.00 C ATOM 472 OG SER A 33 2.498 2.343 -9.955 1.00 0.00 O ATOM 0 H SER A 33 2.996 -0.897 -8.996 1.00 0.00 H new ATOM 0 HA SER A 33 4.165 1.577 -8.370 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.641 0.553 -9.396 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.366 1.888 -8.293 1.00 0.00 H new ATOM 0 HG SER A 33 1.710 2.607 -10.474 1.00 0.00 H new ATOM 478 N MET A 34 3.983 1.742 -5.912 1.00 0.00 N ATOM 479 CA MET A 34 3.840 1.996 -4.489 1.00 0.00 C ATOM 480 C MET A 34 2.492 2.651 -4.181 1.00 0.00 C ATOM 481 O MET A 34 1.772 2.209 -3.288 1.00 0.00 O ATOM 482 CB MET A 34 4.972 2.911 -4.017 1.00 0.00 C ATOM 483 CG MET A 34 5.168 2.805 -2.503 1.00 0.00 C ATOM 484 SD MET A 34 6.738 2.035 -2.144 1.00 0.00 S ATOM 485 CE MET A 34 6.259 0.971 -0.793 1.00 0.00 C ATOM 0 H MET A 34 4.875 2.035 -6.310 1.00 0.00 H new ATOM 0 HA MET A 34 3.888 1.043 -3.963 1.00 0.00 H new ATOM 0 HB2 MET A 34 5.897 2.643 -4.527 1.00 0.00 H new ATOM 0 HB3 MET A 34 4.747 3.943 -4.287 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.128 3.797 -2.052 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.359 2.222 -2.063 1.00 0.00 H new ATOM 0 HE1 MET A 34 6.692 -0.019 -0.938 1.00 0.00 H new ATOM 0 HE2 MET A 34 6.620 1.391 0.146 1.00 0.00 H new ATOM 0 HE3 MET A 34 5.172 0.890 -0.761 1.00 0.00 H new ATOM 495 N ASP A 35 2.191 3.696 -4.939 1.00 0.00 N ATOM 496 CA ASP A 35 0.942 4.417 -4.759 1.00 0.00 C ATOM 497 C ASP A 35 -0.196 3.414 -4.559 1.00 0.00 C ATOM 498 O ASP A 35 -0.909 3.471 -3.558 1.00 0.00 O ATOM 499 CB ASP A 35 0.614 5.265 -5.989 1.00 0.00 C ATOM 500 CG ASP A 35 1.814 5.960 -6.634 1.00 0.00 C ATOM 501 OD1 ASP A 35 2.804 6.178 -5.903 1.00 0.00 O ATOM 502 OD2 ASP A 35 1.714 6.258 -7.844 1.00 0.00 O ATOM 0 H ASP A 35 2.791 4.060 -5.679 1.00 0.00 H new ATOM 0 HA ASP A 35 1.050 5.067 -3.891 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.138 4.628 -6.735 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -0.116 6.023 -5.705 1.00 0.00 H new ATOM 507 N GLN A 36 -0.330 2.518 -5.526 1.00 0.00 N ATOM 508 CA GLN A 36 -1.369 1.505 -5.468 1.00 0.00 C ATOM 509 C GLN A 36 -1.425 0.880 -4.072 1.00 0.00 C ATOM 510 O GLN A 36 -2.507 0.665 -3.527 1.00 0.00 O ATOM 511 CB GLN A 36 -1.151 0.434 -6.539 1.00 0.00 C ATOM 512 CG GLN A 36 -2.063 0.671 -7.745 1.00 0.00 C ATOM 513 CD GLN A 36 -1.691 -0.256 -8.904 1.00 0.00 C ATOM 514 OE1 GLN A 36 -1.082 0.144 -9.882 1.00 0.00 O ATOM 515 NE2 GLN A 36 -2.091 -1.514 -8.740 1.00 0.00 N ATOM 0 H GLN A 36 0.264 2.473 -6.354 1.00 0.00 H new ATOM 0 HA GLN A 36 -2.327 1.984 -5.669 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -0.109 0.442 -6.859 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.348 -0.552 -6.118 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -3.101 0.503 -7.459 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.985 1.710 -8.066 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.597 -1.782 -7.896 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -1.891 -2.210 -9.458 1.00 0.00 H new ATOM 524 N CYS A 37 -0.246 0.607 -3.534 1.00 0.00 N ATOM 525 CA CYS A 37 -0.146 0.011 -2.212 1.00 0.00 C ATOM 526 C CYS A 37 -0.677 1.019 -1.190 1.00 0.00 C ATOM 527 O CYS A 37 -1.774 0.851 -0.659 1.00 0.00 O ATOM 528 CB CYS A 37 1.285 -0.424 -1.894 1.00 0.00 C ATOM 529 SG CYS A 37 1.507 -2.194 -2.305 1.00 0.00 S ATOM 0 H CYS A 37 0.649 0.787 -3.989 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.748 -0.897 -2.173 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.992 0.181 -2.461 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.498 -0.258 -0.838 1.00 0.00 H new ATOM 0 HG CYS A 37 0.923 -2.926 -1.403 1.00 0.00 H new ATOM 535 N ARG A 38 0.126 2.044 -0.946 1.00 0.00 N ATOM 536 CA ARG A 38 -0.249 3.079 0.003 1.00 0.00 C ATOM 537 C ARG A 38 -1.731 3.425 -0.148 1.00 0.00 C ATOM 538 O ARG A 38 -2.383 3.816 0.820 1.00 0.00 O ATOM 539 CB ARG A 38 0.587 4.344 -0.203 1.00 0.00 C ATOM 540 CG ARG A 38 0.472 5.279 1.002 1.00 0.00 C ATOM 541 CD ARG A 38 0.837 6.715 0.619 1.00 0.00 C ATOM 542 NE ARG A 38 0.239 7.664 1.584 1.00 0.00 N ATOM 543 CZ ARG A 38 0.201 8.992 1.406 1.00 0.00 C ATOM 544 NH1 ARG A 38 0.726 9.535 0.300 1.00 0.00 N ATOM 545 NH2 ARG A 38 -0.362 9.776 2.335 1.00 0.00 N ATOM 0 H ARG A 38 1.035 2.180 -1.389 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.063 2.694 1.005 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.631 4.073 -0.359 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.254 4.862 -1.103 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.545 5.251 1.393 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.130 4.933 1.799 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.921 6.832 0.605 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.480 6.934 -0.387 1.00 0.00 H new ATOM 0 HE ARG A 38 -0.170 7.284 2.438 1.00 0.00 H new ATOM 0 HH11 ARG A 38 1.155 8.938 -0.407 1.00 0.00 H new ATOM 0 HH12 ARG A 38 0.697 10.546 0.165 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -0.762 9.362 3.177 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -0.391 10.787 2.200 1.00 0.00 H new ATOM 559 N HIS A 39 -2.221 3.270 -1.369 1.00 0.00 N ATOM 560 CA HIS A 39 -3.615 3.561 -1.659 1.00 0.00 C ATOM 561 C HIS A 39 -4.512 2.571 -0.914 1.00 0.00 C ATOM 562 O HIS A 39 -5.395 2.974 -0.159 1.00 0.00 O ATOM 563 CB HIS A 39 -3.866 3.569 -3.168 1.00 0.00 C ATOM 564 CG HIS A 39 -5.320 3.424 -3.550 1.00 0.00 C ATOM 565 ND1 HIS A 39 -6.156 2.348 -3.485 1.00 0.00 N flip ATOM 566 CD2 HIS A 39 -6.067 4.468 -4.067 1.00 0.00 C flip ATOM 567 CE1 HIS A 39 -7.349 2.715 -3.936 1.00 0.00 C flip ATOM 568 NE2 HIS A 39 -7.295 4.029 -4.298 1.00 0.00 N flip ATOM 0 H HIS A 39 -1.678 2.947 -2.169 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.863 4.561 -1.303 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.483 4.500 -3.585 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.298 2.758 -3.625 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.709 5.470 -4.251 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -8.219 2.078 -4.005 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -8.066 4.578 -4.680 1.00 0.00 H new ATOM 576 N THR A 40 -4.255 1.293 -1.153 1.00 0.00 N ATOM 577 CA THR A 40 -5.028 0.242 -0.514 1.00 0.00 C ATOM 578 C THR A 40 -4.885 0.324 1.007 1.00 0.00 C ATOM 579 O THR A 40 -5.695 -0.239 1.742 1.00 0.00 O ATOM 580 CB THR A 40 -4.574 -1.099 -1.095 1.00 0.00 C ATOM 581 OG1 THR A 40 -5.480 -1.336 -2.169 1.00 0.00 O ATOM 582 CG2 THR A 40 -4.818 -2.266 -0.136 1.00 0.00 C ATOM 0 H THR A 40 -3.522 0.962 -1.780 1.00 0.00 H new ATOM 0 HA THR A 40 -6.093 0.357 -0.716 1.00 0.00 H new ATOM 0 HB THR A 40 -3.513 -1.048 -1.340 1.00 0.00 H new ATOM 0 HG1 THR A 40 -5.257 -2.186 -2.604 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.478 -3.193 -0.597 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.267 -2.098 0.789 1.00 0.00 H new ATOM 0 HG23 THR A 40 -5.883 -2.339 0.084 1.00 0.00 H new ATOM 590 N LEU A 41 -3.848 1.029 1.435 1.00 0.00 N ATOM 591 CA LEU A 41 -3.588 1.192 2.855 1.00 0.00 C ATOM 592 C LEU A 41 -4.287 2.458 3.355 1.00 0.00 C ATOM 593 O LEU A 41 -5.201 2.384 4.175 1.00 0.00 O ATOM 594 CB LEU A 41 -2.083 1.171 3.131 1.00 0.00 C ATOM 595 CG LEU A 41 -1.467 -0.207 3.382 1.00 0.00 C ATOM 596 CD1 LEU A 41 0.045 -0.181 3.150 1.00 0.00 C ATOM 597 CD2 LEU A 41 -1.823 -0.720 4.779 1.00 0.00 C ATOM 0 H LEU A 41 -3.178 1.494 0.823 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.003 0.355 3.416 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.572 1.627 2.283 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.884 1.800 3.999 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.892 -0.908 2.663 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.459 -1.172 3.335 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.250 0.111 2.120 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.505 0.537 3.829 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.373 -1.701 4.932 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.444 -0.026 5.529 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.906 -0.799 4.872 1.00 0.00 H new ATOM 609 N GLU A 42 -3.830 3.590 2.841 1.00 0.00 N ATOM 610 CA GLU A 42 -4.400 4.870 3.225 1.00 0.00 C ATOM 611 C GLU A 42 -5.925 4.772 3.295 1.00 0.00 C ATOM 612 O GLU A 42 -6.542 5.297 4.221 1.00 0.00 O ATOM 613 CB GLU A 42 -3.966 5.975 2.260 1.00 0.00 C ATOM 614 CG GLU A 42 -2.765 6.746 2.813 1.00 0.00 C ATOM 615 CD GLU A 42 -3.211 8.046 3.485 1.00 0.00 C ATOM 616 OE1 GLU A 42 -3.655 8.947 2.741 1.00 0.00 O ATOM 617 OE2 GLU A 42 -3.098 8.110 4.729 1.00 0.00 O ATOM 0 H GLU A 42 -3.071 3.648 2.162 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.026 5.130 4.215 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.710 5.539 1.294 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.796 6.661 2.090 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.230 6.126 3.532 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.069 6.970 2.005 1.00 0.00 H new ATOM 624 N GLN A 43 -6.490 4.097 2.305 1.00 0.00 N ATOM 625 CA GLN A 43 -7.931 3.924 2.243 1.00 0.00 C ATOM 626 C GLN A 43 -8.438 3.242 3.515 1.00 0.00 C ATOM 627 O GLN A 43 -9.479 3.618 4.053 1.00 0.00 O ATOM 628 CB GLN A 43 -8.335 3.133 0.998 1.00 0.00 C ATOM 629 CG GLN A 43 -8.169 1.629 1.226 1.00 0.00 C ATOM 630 CD GLN A 43 -8.675 0.832 0.021 1.00 0.00 C ATOM 631 OE1 GLN A 43 -9.686 0.015 0.299 1.00 0.00 O flip ATOM 632 NE2 GLN A 43 -8.179 0.952 -1.087 1.00 0.00 N flip ATOM 0 H GLN A 43 -5.975 3.663 1.539 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.393 4.909 2.173 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -9.372 3.354 0.743 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -7.725 3.445 0.150 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -7.119 1.398 1.404 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.717 1.330 2.120 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -7.403 1.599 -1.231 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -8.540 0.406 -1.869 1.00 0.00 H new ATOM 641 N HIS A 44 -7.680 2.250 3.959 1.00 0.00 N ATOM 642 CA HIS A 44 -8.040 1.512 5.158 1.00 0.00 C ATOM 643 C HIS A 44 -7.459 2.214 6.387 1.00 0.00 C ATOM 644 O HIS A 44 -7.784 1.861 7.520 1.00 0.00 O ATOM 645 CB HIS A 44 -7.602 0.050 5.048 1.00 0.00 C ATOM 646 CG HIS A 44 -8.535 -0.810 4.230 1.00 0.00 C ATOM 647 ND1 HIS A 44 -9.597 -1.503 4.786 1.00 0.00 N ATOM 648 CD2 HIS A 44 -8.555 -1.082 2.894 1.00 0.00 C ATOM 649 CE1 HIS A 44 -10.220 -2.160 3.819 1.00 0.00 C ATOM 650 NE2 HIS A 44 -9.573 -1.898 2.647 1.00 0.00 N ATOM 0 H HIS A 44 -6.818 1.940 3.510 1.00 0.00 H new ATOM 0 HA HIS A 44 -9.124 1.499 5.269 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -6.607 0.012 4.605 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -7.521 -0.371 6.050 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -7.861 -0.699 2.161 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -11.088 -2.792 3.938 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -9.829 -2.268 1.732 1.00 0.00 H new ATOM 658 N ASN A 45 -6.610 3.196 6.122 1.00 0.00 N ATOM 659 CA ASN A 45 -5.981 3.951 7.192 1.00 0.00 C ATOM 660 C ASN A 45 -4.692 3.246 7.618 1.00 0.00 C ATOM 661 O ASN A 45 -4.349 3.232 8.799 1.00 0.00 O ATOM 662 CB ASN A 45 -6.897 4.042 8.414 1.00 0.00 C ATOM 663 CG ASN A 45 -6.669 5.350 9.175 1.00 0.00 C ATOM 664 OD1 ASN A 45 -6.132 6.314 8.655 1.00 0.00 O ATOM 665 ND2 ASN A 45 -7.105 5.328 10.431 1.00 0.00 N ATOM 0 H ASN A 45 -6.343 3.486 5.181 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.775 4.955 6.821 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.938 3.978 8.098 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.712 3.196 9.075 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -6.999 6.152 11.022 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.546 4.487 10.803 1.00 0.00 H new ATOM 672 N TRP A 46 -4.013 2.677 6.633 1.00 0.00 N ATOM 673 CA TRP A 46 -2.769 1.972 6.891 1.00 0.00 C ATOM 674 C TRP A 46 -3.092 0.740 7.740 1.00 0.00 C ATOM 675 O TRP A 46 -2.482 0.527 8.787 1.00 0.00 O ATOM 676 CB TRP A 46 -1.740 2.896 7.545 1.00 0.00 C ATOM 677 CG TRP A 46 -1.221 4.001 6.623 1.00 0.00 C ATOM 678 CD1 TRP A 46 -1.755 5.209 6.401 1.00 0.00 C ATOM 679 CD2 TRP A 46 -0.035 3.949 5.802 1.00 0.00 C ATOM 680 NE1 TRP A 46 -1.004 5.937 5.501 1.00 0.00 N ATOM 681 CE2 TRP A 46 0.076 5.146 5.126 1.00 0.00 C ATOM 682 CE3 TRP A 46 0.914 2.924 5.638 1.00 0.00 C ATOM 683 CZ2 TRP A 46 1.120 5.432 4.238 1.00 0.00 C ATOM 684 CZ3 TRP A 46 1.951 3.225 4.747 1.00 0.00 C ATOM 685 CH2 TRP A 46 2.077 4.425 4.058 1.00 0.00 C ATOM 0 H TRP A 46 -4.301 2.690 5.655 1.00 0.00 H new ATOM 0 HA TRP A 46 -2.312 1.642 5.958 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -2.187 3.354 8.428 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -0.896 2.298 7.889 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -2.660 5.568 6.868 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.204 6.881 5.172 1.00 0.00 H new ATOM 0 HE3 TRP A 46 0.848 1.980 6.158 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 1.184 6.378 3.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 2.707 2.471 4.584 1.00 0.00 H new ATOM 0 HH2 TRP A 46 2.909 4.581 3.387 1.00 0.00 H new ATOM 696 N ASN A 47 -4.049 -0.038 7.256 1.00 0.00 N ATOM 697 CA ASN A 47 -4.459 -1.243 7.958 1.00 0.00 C ATOM 698 C ASN A 47 -4.156 -2.463 7.086 1.00 0.00 C ATOM 699 O ASN A 47 -5.040 -2.978 6.403 1.00 0.00 O ATOM 700 CB ASN A 47 -5.962 -1.228 8.244 1.00 0.00 C ATOM 701 CG ASN A 47 -6.233 -1.097 9.745 1.00 0.00 C ATOM 702 OD1 ASN A 47 -5.428 -0.584 10.504 1.00 0.00 O ATOM 703 ND2 ASN A 47 -7.407 -1.589 10.127 1.00 0.00 N ATOM 0 H ASN A 47 -4.552 0.142 6.387 1.00 0.00 H new ATOM 0 HA ASN A 47 -3.913 -1.288 8.900 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.429 -0.399 7.713 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.417 -2.144 7.867 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -7.681 -1.550 11.109 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -8.034 -2.005 9.438 1.00 0.00 H new ATOM 710 N ILE A 48 -2.903 -2.891 7.138 1.00 0.00 N ATOM 711 CA ILE A 48 -2.473 -4.042 6.362 1.00 0.00 C ATOM 712 C ILE A 48 -3.532 -5.142 6.459 1.00 0.00 C ATOM 713 O ILE A 48 -3.917 -5.728 5.448 1.00 0.00 O ATOM 714 CB ILE A 48 -1.077 -4.491 6.800 1.00 0.00 C ATOM 715 CG1 ILE A 48 -0.011 -3.496 6.339 1.00 0.00 C ATOM 716 CG2 ILE A 48 -0.782 -5.912 6.316 1.00 0.00 C ATOM 717 CD1 ILE A 48 1.385 -3.948 6.773 1.00 0.00 C ATOM 0 H ILE A 48 -2.172 -2.462 7.705 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.382 -3.779 5.308 1.00 0.00 H new ATOM 0 HB ILE A 48 -1.050 -4.509 7.890 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.045 -3.398 5.254 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.224 -2.511 6.754 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.216 -6.207 6.640 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -1.518 -6.599 6.735 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.834 -5.944 5.228 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.124 -3.223 6.433 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.422 -4.021 7.860 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.604 -4.922 6.336 1.00 0.00 H new ATOM 729 N GLU A 49 -3.972 -5.389 7.684 1.00 0.00 N ATOM 730 CA GLU A 49 -4.979 -6.409 7.925 1.00 0.00 C ATOM 731 C GLU A 49 -6.154 -6.234 6.961 1.00 0.00 C ATOM 732 O GLU A 49 -6.709 -7.215 6.469 1.00 0.00 O ATOM 733 CB GLU A 49 -5.454 -6.376 9.379 1.00 0.00 C ATOM 734 CG GLU A 49 -5.118 -7.686 10.095 1.00 0.00 C ATOM 735 CD GLU A 49 -6.310 -8.646 10.069 1.00 0.00 C ATOM 736 OE1 GLU A 49 -7.284 -8.360 10.798 1.00 0.00 O ATOM 737 OE2 GLU A 49 -6.218 -9.644 9.322 1.00 0.00 O ATOM 0 H GLU A 49 -3.650 -4.901 8.520 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.529 -7.386 7.745 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.984 -5.542 9.900 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.530 -6.206 9.410 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -4.258 -8.155 9.618 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.836 -7.479 11.127 1.00 0.00 H new ATOM 744 N ALA A 50 -6.497 -4.977 6.719 1.00 0.00 N ATOM 745 CA ALA A 50 -7.596 -4.661 5.822 1.00 0.00 C ATOM 746 C ALA A 50 -7.061 -4.528 4.395 1.00 0.00 C ATOM 747 O ALA A 50 -7.528 -5.213 3.486 1.00 0.00 O ATOM 748 CB ALA A 50 -8.298 -3.390 6.303 1.00 0.00 C ATOM 0 H ALA A 50 -6.033 -4.166 7.128 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.336 -5.462 5.823 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -9.122 -3.153 5.630 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -8.685 -3.547 7.310 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -7.588 -2.563 6.312 1.00 0.00 H new ATOM 754 N ALA A 51 -6.089 -3.641 4.242 1.00 0.00 N ATOM 755 CA ALA A 51 -5.485 -3.409 2.941 1.00 0.00 C ATOM 756 C ALA A 51 -5.189 -4.754 2.274 1.00 0.00 C ATOM 757 O ALA A 51 -5.483 -4.943 1.094 1.00 0.00 O ATOM 758 CB ALA A 51 -4.229 -2.551 3.106 1.00 0.00 C ATOM 0 H ALA A 51 -5.705 -3.074 4.998 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.170 -2.863 2.292 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.776 -2.377 2.130 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.498 -1.596 3.557 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.517 -3.068 3.749 1.00 0.00 H new ATOM 764 N VAL A 52 -4.611 -5.652 3.057 1.00 0.00 N ATOM 765 CA VAL A 52 -4.272 -6.973 2.557 1.00 0.00 C ATOM 766 C VAL A 52 -5.521 -7.624 1.959 1.00 0.00 C ATOM 767 O VAL A 52 -5.440 -8.314 0.944 1.00 0.00 O ATOM 768 CB VAL A 52 -3.638 -7.808 3.672 1.00 0.00 C ATOM 769 CG1 VAL A 52 -3.596 -9.289 3.291 1.00 0.00 C ATOM 770 CG2 VAL A 52 -2.240 -7.291 4.018 1.00 0.00 C ATOM 0 H VAL A 52 -4.369 -5.491 4.035 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.531 -6.901 1.761 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.261 -7.708 4.561 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.141 -9.860 4.100 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.610 -9.649 3.118 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.007 -9.414 2.383 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.813 -7.902 4.813 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.603 -7.346 3.135 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.307 -6.256 4.353 1.00 0.00 H new ATOM 780 N GLN A 53 -6.647 -7.381 2.614 1.00 0.00 N ATOM 781 CA GLN A 53 -7.911 -7.934 2.160 1.00 0.00 C ATOM 782 C GLN A 53 -8.390 -7.203 0.904 1.00 0.00 C ATOM 783 O GLN A 53 -8.504 -7.804 -0.163 1.00 0.00 O ATOM 784 CB GLN A 53 -8.966 -7.872 3.266 1.00 0.00 C ATOM 785 CG GLN A 53 -10.376 -7.811 2.677 1.00 0.00 C ATOM 786 CD GLN A 53 -10.689 -9.073 1.871 1.00 0.00 C ATOM 787 OE1 GLN A 53 -10.676 -8.891 0.553 1.00 0.00 O flip ATOM 788 NE2 GLN A 53 -10.925 -10.142 2.409 1.00 0.00 N flip ATOM 0 H GLN A 53 -6.710 -6.808 3.456 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.756 -8.983 1.909 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -8.875 -8.747 3.910 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -8.791 -6.996 3.891 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -11.105 -7.698 3.480 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -10.469 -6.934 2.037 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -10.919 -10.213 3.426 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -11.128 -10.965 1.841 1.00 0.00 H new