USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 460 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 70 SER OG : rot 104:sc= 1.06 USER MOD Set 1.2: A 71 GLN : amide:sc= -0.43 K(o=0.63,f=-3.3!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -166:sc= -0.0396 (180deg=-0.264) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= -0.42 USER MOD Single : A 41 LYS NZ :NH3+ 159:sc=-0.00827 (180deg=-0.26) USER MOD Single : A 43 LYS NZ :NH3+ 167:sc= -0.0322 (180deg=-0.25) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN :FLIP amide:sc= -0.446 F(o=-3.2!,f=-0.45) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 ASN :FLIP amide:sc= -0.0927 F(o=-3!,f=-0.093) USER MOD Single : A 60 CYS SG : rot 43:sc= -5.79! USER MOD Single : A 69 GLN : amide:sc= -0.0815 X(o=-0.082,f=-0.14) USER MOD Single : B 5 GLN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : B 6 THR OG1 : rot -12:sc= 0.691 USER MOD ----------------------------------------------------------------- ATOM 179 N GLU A 19 -10.660 -8.177 1.393 1.00 0.00 N ATOM 180 CA GLU A 19 -9.703 -9.075 0.754 1.00 0.00 C ATOM 181 C GLU A 19 -8.272 -8.576 0.931 1.00 0.00 C ATOM 182 O GLU A 19 -7.982 -7.403 0.698 1.00 0.00 O ATOM 183 CB GLU A 19 -10.021 -9.204 -0.735 1.00 0.00 C ATOM 184 CG GLU A 19 -9.107 -10.169 -1.474 1.00 0.00 C ATOM 185 CD GLU A 19 -9.466 -10.307 -2.939 1.00 0.00 C ATOM 186 OE1 GLU A 19 -10.602 -10.736 -3.234 1.00 0.00 O ATOM 187 OE2 GLU A 19 -8.613 -9.986 -3.792 1.00 0.00 O ATOM 0 HA GLU A 19 -9.787 -10.051 1.232 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -11.053 -9.535 -0.850 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.948 -8.221 -1.200 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.076 -9.825 -1.387 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.158 -11.148 -0.998 1.00 0.00 H new ATOM 194 N GLU A 20 -7.379 -9.479 1.330 1.00 0.00 N ATOM 195 CA GLU A 20 -5.974 -9.133 1.524 1.00 0.00 C ATOM 196 C GLU A 20 -5.173 -9.355 0.246 1.00 0.00 C ATOM 197 O GLU A 20 -4.624 -10.436 0.029 1.00 0.00 O ATOM 198 CB GLU A 20 -5.364 -9.953 2.661 1.00 0.00 C ATOM 199 CG GLU A 20 -5.941 -9.626 4.026 1.00 0.00 C ATOM 200 CD GLU A 20 -5.361 -10.489 5.131 1.00 0.00 C ATOM 201 OE1 GLU A 20 -4.518 -11.359 4.826 1.00 0.00 O ATOM 202 OE2 GLU A 20 -5.751 -10.293 6.301 1.00 0.00 O ATOM 0 H GLU A 20 -7.604 -10.455 1.525 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.930 -8.076 1.786 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.517 -11.013 2.456 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.287 -9.785 2.682 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.752 -8.577 4.253 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.023 -9.757 3.999 1.00 0.00 H new ATOM 209 N TYR A 21 -5.099 -8.328 -0.592 1.00 0.00 N ATOM 210 CA TYR A 21 -4.350 -8.421 -1.838 1.00 0.00 C ATOM 211 C TYR A 21 -2.874 -8.668 -1.546 1.00 0.00 C ATOM 212 O TYR A 21 -2.291 -8.020 -0.678 1.00 0.00 O ATOM 213 CB TYR A 21 -4.523 -7.145 -2.669 1.00 0.00 C ATOM 214 CG TYR A 21 -5.943 -6.914 -3.144 1.00 0.00 C ATOM 215 CD1 TYR A 21 -6.986 -6.747 -2.239 1.00 0.00 C ATOM 216 CD2 TYR A 21 -6.239 -6.858 -4.500 1.00 0.00 C ATOM 217 CE1 TYR A 21 -8.281 -6.535 -2.673 1.00 0.00 C ATOM 218 CE2 TYR A 21 -7.531 -6.646 -4.941 1.00 0.00 C ATOM 219 CZ TYR A 21 -8.547 -6.486 -4.024 1.00 0.00 C ATOM 220 OH TYR A 21 -9.836 -6.273 -4.461 1.00 0.00 O ATOM 0 H TYR A 21 -5.546 -7.425 -0.432 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.740 -9.260 -2.414 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.205 -6.289 -2.074 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.863 -7.194 -3.535 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.780 -6.784 -1.179 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.445 -6.982 -5.222 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -9.080 -6.408 -1.957 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -7.744 -6.606 -5.999 1.00 0.00 H new ATOM 0 HH TYR A 21 -9.852 -6.265 -5.441 1.00 0.00 H new ATOM 230 N VAL A 22 -2.281 -9.621 -2.259 1.00 0.00 N ATOM 231 CA VAL A 22 -0.878 -9.967 -2.056 1.00 0.00 C ATOM 232 C VAL A 22 0.040 -8.768 -2.258 1.00 0.00 C ATOM 233 O VAL A 22 0.921 -8.510 -1.437 1.00 0.00 O ATOM 234 CB VAL A 22 -0.439 -11.106 -2.996 1.00 0.00 C ATOM 235 CG1 VAL A 22 1.011 -11.487 -2.740 1.00 0.00 C ATOM 236 CG2 VAL A 22 -1.350 -12.314 -2.831 1.00 0.00 C ATOM 0 H VAL A 22 -2.750 -10.167 -2.982 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.791 -10.301 -1.022 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.520 -10.753 -4.024 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.300 -12.293 -3.415 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.651 -10.622 -2.914 1.00 0.00 H new ATOM 0 HG13 VAL A 22 1.123 -11.820 -1.708 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.025 -13.109 -3.502 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -1.303 -12.667 -1.801 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.375 -12.032 -3.071 1.00 0.00 H new ATOM 246 N VAL A 23 -0.172 -8.040 -3.349 1.00 0.00 N ATOM 247 CA VAL A 23 0.636 -6.864 -3.662 1.00 0.00 C ATOM 248 C VAL A 23 2.085 -7.251 -3.952 1.00 0.00 C ATOM 249 O VAL A 23 2.690 -8.030 -3.217 1.00 0.00 O ATOM 250 CB VAL A 23 0.613 -5.845 -2.506 1.00 0.00 C ATOM 251 CG1 VAL A 23 1.284 -4.544 -2.921 1.00 0.00 C ATOM 252 CG2 VAL A 23 -0.815 -5.602 -2.044 1.00 0.00 C ATOM 0 H VAL A 23 -0.899 -8.244 -4.035 1.00 0.00 H new ATOM 0 HA VAL A 23 0.199 -6.408 -4.551 1.00 0.00 H new ATOM 0 HB VAL A 23 1.176 -6.257 -1.668 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.256 -3.839 -2.090 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.320 -4.741 -3.196 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.757 -4.119 -3.775 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.815 -4.880 -1.227 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.404 -5.211 -2.874 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.251 -6.540 -1.699 1.00 0.00 H new ATOM 262 N GLU A 24 2.634 -6.704 -5.032 1.00 0.00 N ATOM 263 CA GLU A 24 4.009 -6.998 -5.419 1.00 0.00 C ATOM 264 C GLU A 24 5.008 -6.299 -4.501 1.00 0.00 C ATOM 265 O GLU A 24 5.870 -6.945 -3.904 1.00 0.00 O ATOM 266 CB GLU A 24 4.256 -6.576 -6.865 1.00 0.00 C ATOM 267 CG GLU A 24 5.603 -7.031 -7.394 1.00 0.00 C ATOM 268 CD GLU A 24 5.682 -8.533 -7.592 1.00 0.00 C ATOM 269 OE1 GLU A 24 4.671 -9.222 -7.339 1.00 0.00 O ATOM 270 OE2 GLU A 24 6.757 -9.021 -8.001 1.00 0.00 O ATOM 0 H GLU A 24 2.149 -6.056 -5.653 1.00 0.00 H new ATOM 0 HA GLU A 24 4.154 -8.074 -5.326 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.467 -6.984 -7.497 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.192 -5.490 -6.937 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.802 -6.533 -8.343 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.384 -6.719 -6.701 1.00 0.00 H new ATOM 277 N LYS A 25 4.889 -4.976 -4.397 1.00 0.00 N ATOM 278 CA LYS A 25 5.787 -4.184 -3.559 1.00 0.00 C ATOM 279 C LYS A 25 5.441 -2.708 -3.625 1.00 0.00 C ATOM 280 O LYS A 25 5.187 -2.162 -4.698 1.00 0.00 O ATOM 281 CB LYS A 25 7.240 -4.383 -3.995 1.00 0.00 C ATOM 282 CG LYS A 25 8.244 -3.626 -3.137 1.00 0.00 C ATOM 283 CD LYS A 25 9.667 -3.808 -3.644 1.00 0.00 C ATOM 284 CE LYS A 25 9.840 -3.239 -5.044 1.00 0.00 C ATOM 285 NZ LYS A 25 11.235 -3.398 -5.542 1.00 0.00 N ATOM 0 H LYS A 25 4.178 -4.430 -4.884 1.00 0.00 H new ATOM 0 HA LYS A 25 5.665 -4.527 -2.531 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.477 -5.446 -3.964 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.346 -4.063 -5.031 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.992 -2.566 -3.132 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.178 -3.974 -2.106 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.362 -3.317 -2.963 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.920 -4.868 -3.648 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.152 -3.739 -5.726 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.574 -2.182 -5.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.310 -2.997 -6.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.890 -2.900 -4.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.481 -4.408 -5.570 1.00 0.00 H new ATOM 299 N VAL A 26 5.452 -2.070 -2.465 1.00 0.00 N ATOM 300 CA VAL A 26 5.159 -0.649 -2.373 1.00 0.00 C ATOM 301 C VAL A 26 6.125 0.146 -3.254 1.00 0.00 C ATOM 302 O VAL A 26 7.337 -0.067 -3.207 1.00 0.00 O ATOM 303 CB VAL A 26 5.221 -0.155 -0.903 1.00 0.00 C ATOM 304 CG1 VAL A 26 5.868 -1.193 0.001 1.00 0.00 C ATOM 305 CG2 VAL A 26 5.964 1.159 -0.800 1.00 0.00 C ATOM 0 H VAL A 26 5.661 -2.516 -1.572 1.00 0.00 H new ATOM 0 HA VAL A 26 4.143 -0.486 -2.732 1.00 0.00 H new ATOM 0 HB VAL A 26 4.195 -0.000 -0.570 1.00 0.00 H new ATOM 0 HG11 VAL A 26 5.897 -0.817 1.024 1.00 0.00 H new ATOM 0 HG12 VAL A 26 5.288 -2.115 -0.031 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.884 -1.391 -0.341 1.00 0.00 H new ATOM 0 HG21 VAL A 26 5.992 1.481 0.241 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.982 1.031 -1.167 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.454 1.913 -1.399 1.00 0.00 H new ATOM 315 N LEU A 27 5.579 1.040 -4.078 1.00 0.00 N ATOM 316 CA LEU A 27 6.399 1.835 -4.989 1.00 0.00 C ATOM 317 C LEU A 27 6.925 3.111 -4.339 1.00 0.00 C ATOM 318 O LEU A 27 8.125 3.229 -4.084 1.00 0.00 O ATOM 319 CB LEU A 27 5.615 2.194 -6.258 1.00 0.00 C ATOM 320 CG LEU A 27 5.200 1.012 -7.144 1.00 0.00 C ATOM 321 CD1 LEU A 27 6.408 0.166 -7.518 1.00 0.00 C ATOM 322 CD2 LEU A 27 4.142 0.164 -6.455 1.00 0.00 C ATOM 0 H LEU A 27 4.578 1.231 -4.133 1.00 0.00 H new ATOM 0 HA LEU A 27 7.256 1.215 -5.251 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.716 2.737 -5.966 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.220 2.876 -6.855 1.00 0.00 H new ATOM 0 HG LEU A 27 4.769 1.413 -8.061 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.089 -0.666 -8.146 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.126 0.778 -8.064 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.875 -0.221 -6.613 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.864 -0.668 -7.102 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.540 -0.224 -5.517 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.263 0.775 -6.251 1.00 0.00 H new ATOM 334 N ASP A 28 6.044 4.083 -4.100 1.00 0.00 N ATOM 335 CA ASP A 28 6.477 5.354 -3.513 1.00 0.00 C ATOM 336 C ASP A 28 5.710 5.713 -2.242 1.00 0.00 C ATOM 337 O ASP A 28 4.512 5.468 -2.134 1.00 0.00 O ATOM 338 CB ASP A 28 6.332 6.481 -4.535 1.00 0.00 C ATOM 339 CG ASP A 28 7.161 6.240 -5.783 1.00 0.00 C ATOM 340 OD1 ASP A 28 6.927 5.219 -6.463 1.00 0.00 O ATOM 341 OD2 ASP A 28 8.042 7.074 -6.079 1.00 0.00 O ATOM 0 H ASP A 28 5.046 4.019 -4.299 1.00 0.00 H new ATOM 0 HA ASP A 28 7.524 5.231 -3.235 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.283 6.583 -4.813 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.634 7.423 -4.078 1.00 0.00 H new ATOM 346 N ARG A 29 6.420 6.323 -1.291 1.00 0.00 N ATOM 347 CA ARG A 29 5.823 6.749 -0.026 1.00 0.00 C ATOM 348 C ARG A 29 5.466 8.229 -0.089 1.00 0.00 C ATOM 349 O ARG A 29 6.145 9.009 -0.758 1.00 0.00 O ATOM 350 CB ARG A 29 6.789 6.497 1.134 1.00 0.00 C ATOM 351 CG ARG A 29 6.246 6.929 2.487 1.00 0.00 C ATOM 352 CD ARG A 29 7.253 6.675 3.598 1.00 0.00 C ATOM 353 NE ARG A 29 6.739 7.076 4.906 1.00 0.00 N ATOM 354 CZ ARG A 29 7.418 6.932 6.040 1.00 0.00 C ATOM 355 NH1 ARG A 29 8.631 6.395 6.028 1.00 0.00 N ATOM 356 NH2 ARG A 29 6.884 7.323 7.190 1.00 0.00 N ATOM 0 H ARG A 29 7.415 6.533 -1.375 1.00 0.00 H new ATOM 0 HA ARG A 29 4.916 6.168 0.141 1.00 0.00 H new ATOM 0 HB2 ARG A 29 7.029 5.434 1.171 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.721 7.027 0.940 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.995 7.989 2.458 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.324 6.388 2.700 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.510 5.616 3.619 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.172 7.222 3.386 1.00 0.00 H new ATOM 0 HE ARG A 29 5.808 7.489 4.951 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.046 6.091 5.147 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.149 6.286 6.900 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.951 7.735 7.205 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.407 7.212 8.059 1.00 0.00 H new ATOM 370 N ARG A 30 4.390 8.614 0.590 1.00 0.00 N ATOM 371 CA ARG A 30 3.950 10.004 0.577 1.00 0.00 C ATOM 372 C ARG A 30 3.156 10.355 1.832 1.00 0.00 C ATOM 373 O ARG A 30 2.642 9.477 2.525 1.00 0.00 O ATOM 374 CB ARG A 30 3.099 10.254 -0.664 1.00 0.00 C ATOM 375 CG ARG A 30 2.738 11.709 -0.892 1.00 0.00 C ATOM 376 CD ARG A 30 1.867 11.862 -2.127 1.00 0.00 C ATOM 377 NE ARG A 30 1.455 13.243 -2.339 1.00 0.00 N ATOM 378 CZ ARG A 30 2.293 14.232 -2.639 1.00 0.00 C ATOM 379 NH1 ARG A 30 3.589 13.987 -2.788 1.00 0.00 N ATOM 380 NH2 ARG A 30 1.835 15.465 -2.798 1.00 0.00 N ATOM 0 H ARG A 30 3.811 7.989 1.151 1.00 0.00 H new ATOM 0 HA ARG A 30 4.834 10.641 0.557 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.635 9.884 -1.538 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.181 9.673 -0.583 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.212 12.099 -0.020 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.647 12.300 -1.007 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.413 11.509 -3.002 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.983 11.232 -2.027 1.00 0.00 H new ATOM 0 HE ARG A 30 0.463 13.465 -2.252 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.945 13.038 -2.673 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.229 14.747 -3.018 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.839 15.657 -2.690 1.00 0.00 H new ATOM 0 HH22 ARG A 30 2.478 16.222 -3.028 1.00 0.00 H new ATOM 394 N VAL A 31 3.057 11.652 2.104 1.00 0.00 N ATOM 395 CA VAL A 31 2.323 12.157 3.262 1.00 0.00 C ATOM 396 C VAL A 31 1.749 13.542 2.983 1.00 0.00 C ATOM 397 O VAL A 31 2.454 14.434 2.510 1.00 0.00 O ATOM 398 CB VAL A 31 3.216 12.227 4.523 1.00 0.00 C ATOM 399 CG1 VAL A 31 2.596 13.131 5.581 1.00 0.00 C ATOM 400 CG2 VAL A 31 3.440 10.838 5.092 1.00 0.00 C ATOM 0 H VAL A 31 3.481 12.382 1.531 1.00 0.00 H new ATOM 0 HA VAL A 31 1.510 11.455 3.447 1.00 0.00 H new ATOM 0 HB VAL A 31 4.178 12.649 4.231 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.244 13.163 6.457 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.481 14.137 5.178 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.619 12.741 5.866 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.070 10.905 5.979 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.481 10.396 5.361 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.930 10.214 4.345 1.00 0.00 H new ATOM 410 N VAL A 32 0.467 13.714 3.285 1.00 0.00 N ATOM 411 CA VAL A 32 -0.203 14.990 3.079 1.00 0.00 C ATOM 412 C VAL A 32 -0.272 15.780 4.386 1.00 0.00 C ATOM 413 O VAL A 32 0.740 15.947 5.069 1.00 0.00 O ATOM 414 CB VAL A 32 -1.620 14.789 2.499 1.00 0.00 C ATOM 415 CG1 VAL A 32 -1.544 14.242 1.082 1.00 0.00 C ATOM 416 CG2 VAL A 32 -2.440 13.863 3.387 1.00 0.00 C ATOM 0 H VAL A 32 -0.129 12.983 3.674 1.00 0.00 H new ATOM 0 HA VAL A 32 0.382 15.560 2.357 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.117 15.759 2.468 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.552 14.107 0.690 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.000 14.944 0.450 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.026 13.283 1.089 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -3.435 13.735 2.960 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.947 12.893 3.455 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.526 14.297 4.383 1.00 0.00 H new ATOM 426 N LYS A 33 -1.465 16.257 4.734 1.00 0.00 N ATOM 427 CA LYS A 33 -1.667 17.017 5.960 1.00 0.00 C ATOM 428 C LYS A 33 -1.116 16.269 7.173 1.00 0.00 C ATOM 429 O LYS A 33 -0.831 16.874 8.208 1.00 0.00 O ATOM 430 CB LYS A 33 -3.158 17.299 6.150 1.00 0.00 C ATOM 431 CG LYS A 33 -4.016 16.041 6.176 1.00 0.00 C ATOM 432 CD LYS A 33 -5.495 16.382 6.251 1.00 0.00 C ATOM 433 CE LYS A 33 -6.360 15.132 6.239 1.00 0.00 C ATOM 434 NZ LYS A 33 -6.186 14.348 4.984 1.00 0.00 N ATOM 0 H LYS A 33 -2.310 16.128 4.178 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.125 17.959 5.873 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.300 17.846 7.082 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.502 17.948 5.345 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.822 15.448 5.282 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.738 15.427 7.033 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.692 16.952 7.159 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.765 17.020 5.409 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.107 14.507 7.095 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.407 15.414 6.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.949 13.646 4.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.219 14.990 4.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.268 13.860 5.004 1.00 0.00 H new ATOM 448 N GLY A 34 -0.974 14.952 7.042 1.00 0.00 N ATOM 449 CA GLY A 34 -0.464 14.148 8.136 1.00 0.00 C ATOM 450 C GLY A 34 -0.531 12.664 7.834 1.00 0.00 C ATOM 451 O GLY A 34 0.253 11.878 8.364 1.00 0.00 O ATOM 0 H GLY A 34 -1.204 14.429 6.197 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.569 14.429 8.341 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.037 14.360 9.039 1.00 0.00 H new ATOM 455 N LYS A 35 -1.477 12.285 6.980 1.00 0.00 N ATOM 456 CA LYS A 35 -1.660 10.894 6.600 1.00 0.00 C ATOM 457 C LYS A 35 -0.411 10.341 5.936 1.00 0.00 C ATOM 458 O LYS A 35 0.426 11.094 5.442 1.00 0.00 O ATOM 459 CB LYS A 35 -2.852 10.760 5.659 1.00 0.00 C ATOM 460 CG LYS A 35 -4.163 11.203 6.282 1.00 0.00 C ATOM 461 CD LYS A 35 -5.303 11.116 5.284 1.00 0.00 C ATOM 462 CE LYS A 35 -5.589 9.678 4.878 1.00 0.00 C ATOM 463 NZ LYS A 35 -6.705 9.590 3.897 1.00 0.00 N ATOM 0 H LYS A 35 -2.132 12.930 6.537 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.850 10.317 7.505 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.666 11.351 4.762 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.941 9.721 5.343 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.386 10.580 7.148 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.069 12.227 6.642 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.201 11.557 5.718 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.056 11.702 4.398 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.690 9.237 4.446 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.837 9.093 5.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.869 8.594 3.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.569 9.987 4.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.458 10.127 3.041 1.00 0.00 H new ATOM 477 N VAL A 36 -0.290 9.021 5.931 1.00 0.00 N ATOM 478 CA VAL A 36 0.864 8.365 5.331 1.00 0.00 C ATOM 479 C VAL A 36 0.426 7.391 4.244 1.00 0.00 C ATOM 480 O VAL A 36 0.178 6.218 4.516 1.00 0.00 O ATOM 481 CB VAL A 36 1.684 7.593 6.381 1.00 0.00 C ATOM 482 CG1 VAL A 36 3.071 7.283 5.848 1.00 0.00 C ATOM 483 CG2 VAL A 36 1.760 8.367 7.688 1.00 0.00 C ATOM 0 H VAL A 36 -0.976 8.383 6.335 1.00 0.00 H new ATOM 0 HA VAL A 36 1.486 9.149 4.899 1.00 0.00 H new ATOM 0 HB VAL A 36 1.179 6.649 6.584 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.637 6.737 6.603 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.987 6.675 4.947 1.00 0.00 H new ATOM 0 HG13 VAL A 36 3.586 8.214 5.611 1.00 0.00 H new ATOM 0 HG21 VAL A 36 2.344 7.800 8.413 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.236 9.332 7.512 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.754 8.524 8.077 1.00 0.00 H new ATOM 493 N GLU A 37 0.323 7.882 3.013 1.00 0.00 N ATOM 494 CA GLU A 37 -0.100 7.041 1.900 1.00 0.00 C ATOM 495 C GLU A 37 1.088 6.343 1.241 1.00 0.00 C ATOM 496 O GLU A 37 2.089 6.975 0.902 1.00 0.00 O ATOM 497 CB GLU A 37 -0.873 7.866 0.867 1.00 0.00 C ATOM 498 CG GLU A 37 -0.056 8.978 0.231 1.00 0.00 C ATOM 499 CD GLU A 37 -0.878 9.833 -0.713 1.00 0.00 C ATOM 500 OE1 GLU A 37 -1.856 10.457 -0.249 1.00 0.00 O ATOM 501 OE2 GLU A 37 -0.547 9.877 -1.916 1.00 0.00 O ATOM 0 H GLU A 37 0.525 8.850 2.763 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.759 6.271 2.301 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.236 7.201 0.083 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.750 8.301 1.347 1.00 0.00 H new ATOM 0 HG2 GLU A 37 0.365 9.609 1.014 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.782 8.543 -0.314 1.00 0.00 H new ATOM 508 N TYR A 38 0.953 5.034 1.053 1.00 0.00 N ATOM 509 CA TYR A 38 1.993 4.229 0.423 1.00 0.00 C ATOM 510 C TYR A 38 1.510 3.674 -0.907 1.00 0.00 C ATOM 511 O TYR A 38 0.434 3.083 -0.994 1.00 0.00 O ATOM 512 CB TYR A 38 2.420 3.060 1.315 1.00 0.00 C ATOM 513 CG TYR A 38 3.372 3.434 2.426 1.00 0.00 C ATOM 514 CD1 TYR A 38 2.912 4.000 3.605 1.00 0.00 C ATOM 515 CD2 TYR A 38 4.736 3.200 2.298 1.00 0.00 C ATOM 516 CE1 TYR A 38 3.784 4.327 4.624 1.00 0.00 C ATOM 517 CE2 TYR A 38 5.614 3.522 3.314 1.00 0.00 C ATOM 518 CZ TYR A 38 5.133 4.086 4.475 1.00 0.00 C ATOM 519 OH TYR A 38 6.003 4.408 5.490 1.00 0.00 O ATOM 0 H TYR A 38 0.126 4.505 1.331 1.00 0.00 H new ATOM 0 HA TYR A 38 2.849 4.885 0.264 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.529 2.610 1.753 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.889 2.298 0.693 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.856 4.188 3.728 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.116 2.759 1.388 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.410 4.770 5.535 1.00 0.00 H new ATOM 0 HE2 TYR A 38 6.671 3.333 3.199 1.00 0.00 H new ATOM 0 HH TYR A 38 6.917 4.173 5.225 1.00 0.00 H new ATOM 529 N LEU A 39 2.324 3.847 -1.932 1.00 0.00 N ATOM 530 CA LEU A 39 2.003 3.345 -3.255 1.00 0.00 C ATOM 531 C LEU A 39 2.201 1.835 -3.285 1.00 0.00 C ATOM 532 O LEU A 39 3.120 1.323 -2.651 1.00 0.00 O ATOM 533 CB LEU A 39 2.880 4.041 -4.296 1.00 0.00 C ATOM 534 CG LEU A 39 2.586 3.686 -5.749 1.00 0.00 C ATOM 535 CD1 LEU A 39 1.098 3.680 -5.990 1.00 0.00 C ATOM 536 CD2 LEU A 39 3.255 4.677 -6.681 1.00 0.00 C ATOM 0 H LEU A 39 3.218 4.335 -1.872 1.00 0.00 H new ATOM 0 HA LEU A 39 0.961 3.559 -3.493 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.771 5.119 -4.175 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.922 3.801 -4.086 1.00 0.00 H new ATOM 0 HG LEU A 39 2.984 2.691 -5.950 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.899 3.425 -7.031 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.627 2.943 -5.340 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.690 4.668 -5.774 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.035 4.410 -7.715 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.878 5.679 -6.478 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.333 4.655 -6.522 1.00 0.00 H new ATOM 548 N LEU A 40 1.325 1.117 -3.985 1.00 0.00 N ATOM 549 CA LEU A 40 1.420 -0.341 -4.034 1.00 0.00 C ATOM 550 C LEU A 40 1.125 -0.896 -5.425 1.00 0.00 C ATOM 551 O LEU A 40 0.164 -0.491 -6.078 1.00 0.00 O ATOM 552 CB LEU A 40 0.446 -0.952 -3.024 1.00 0.00 C ATOM 553 CG LEU A 40 0.656 -0.517 -1.572 1.00 0.00 C ATOM 554 CD1 LEU A 40 -0.482 -1.010 -0.695 1.00 0.00 C ATOM 555 CD2 LEU A 40 1.984 -1.034 -1.046 1.00 0.00 C ATOM 0 H LEU A 40 0.552 1.513 -4.519 1.00 0.00 H new ATOM 0 HA LEU A 40 2.446 -0.610 -3.784 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.570 -0.693 -3.321 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.527 -2.038 -3.077 1.00 0.00 H new ATOM 0 HG LEU A 40 0.670 0.573 -1.543 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -0.314 -0.690 0.333 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.424 -0.596 -1.054 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.526 -2.098 -0.734 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.115 -0.714 -0.012 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.995 -2.123 -1.093 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.796 -0.636 -1.655 1.00 0.00 H new ATOM 567 N LYS A 41 1.954 -1.843 -5.859 1.00 0.00 N ATOM 568 CA LYS A 41 1.785 -2.485 -7.160 1.00 0.00 C ATOM 569 C LYS A 41 0.878 -3.707 -7.024 1.00 0.00 C ATOM 570 O LYS A 41 1.344 -4.845 -7.063 1.00 0.00 O ATOM 571 CB LYS A 41 3.144 -2.894 -7.735 1.00 0.00 C ATOM 572 CG LYS A 41 3.062 -3.513 -9.123 1.00 0.00 C ATOM 573 CD LYS A 41 2.486 -2.537 -10.137 1.00 0.00 C ATOM 574 CE LYS A 41 2.389 -3.165 -11.517 1.00 0.00 C ATOM 575 NZ LYS A 41 1.495 -4.356 -11.525 1.00 0.00 N ATOM 0 H LYS A 41 2.753 -2.184 -5.325 1.00 0.00 H new ATOM 0 HA LYS A 41 1.321 -1.775 -7.844 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.790 -2.017 -7.776 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.616 -3.606 -7.057 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.056 -3.826 -9.442 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.442 -4.409 -9.087 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.497 -2.214 -9.812 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.113 -1.646 -10.184 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.016 -2.426 -12.226 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.384 -3.456 -11.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 1.171 -4.540 -12.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 2.016 -5.184 -11.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 0.673 -4.177 -10.914 1.00 0.00 H new ATOM 589 N TRP A 42 -0.415 -3.458 -6.839 1.00 0.00 N ATOM 590 CA TRP A 42 -1.389 -4.532 -6.667 1.00 0.00 C ATOM 591 C TRP A 42 -1.300 -5.550 -7.801 1.00 0.00 C ATOM 592 O TRP A 42 -1.301 -5.191 -8.980 1.00 0.00 O ATOM 593 CB TRP A 42 -2.803 -3.952 -6.581 1.00 0.00 C ATOM 594 CG TRP A 42 -2.911 -2.807 -5.621 1.00 0.00 C ATOM 595 CD1 TRP A 42 -2.641 -1.494 -5.881 1.00 0.00 C ATOM 596 CD2 TRP A 42 -3.293 -2.872 -4.242 1.00 0.00 C ATOM 597 NE1 TRP A 42 -2.840 -0.739 -4.750 1.00 0.00 N ATOM 598 CE2 TRP A 42 -3.240 -1.561 -3.732 1.00 0.00 C ATOM 599 CE3 TRP A 42 -3.680 -3.910 -3.391 1.00 0.00 C ATOM 600 CZ2 TRP A 42 -3.556 -1.263 -2.409 1.00 0.00 C ATOM 601 CZ3 TRP A 42 -3.994 -3.613 -2.078 1.00 0.00 C ATOM 602 CH2 TRP A 42 -3.930 -2.299 -1.598 1.00 0.00 C ATOM 0 H TRP A 42 -0.814 -2.520 -6.804 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.159 -5.050 -5.736 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.113 -3.619 -7.571 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -3.494 -4.739 -6.278 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -2.318 -1.106 -6.836 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.711 0.270 -4.681 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -3.733 -4.926 -3.752 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -3.508 -0.250 -2.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -4.294 -4.408 -1.411 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -4.181 -2.100 -0.567 1.00 0.00 H new ATOM 613 N LYS A 43 -1.218 -6.824 -7.428 1.00 0.00 N ATOM 614 CA LYS A 43 -1.121 -7.912 -8.395 1.00 0.00 C ATOM 615 C LYS A 43 -2.402 -8.053 -9.213 1.00 0.00 C ATOM 616 O LYS A 43 -3.493 -7.732 -8.740 1.00 0.00 O ATOM 617 CB LYS A 43 -0.784 -9.226 -7.679 1.00 0.00 C ATOM 618 CG LYS A 43 -1.663 -9.528 -6.470 1.00 0.00 C ATOM 619 CD LYS A 43 -3.051 -10.010 -6.870 1.00 0.00 C ATOM 620 CE LYS A 43 -2.992 -11.326 -7.630 1.00 0.00 C ATOM 621 NZ LYS A 43 -2.357 -12.405 -6.823 1.00 0.00 N ATOM 0 H LYS A 43 -1.217 -7.129 -6.455 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.317 -7.674 -9.091 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.872 -10.047 -8.391 1.00 0.00 H new ATOM 0 HB3 LYS A 43 0.257 -9.194 -7.357 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.181 -10.287 -5.854 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.755 -8.631 -5.857 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -3.665 -10.132 -5.978 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.535 -9.254 -7.489 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.001 -11.629 -7.911 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -2.432 -11.187 -8.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -2.530 -13.325 -7.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -1.333 -12.236 -6.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -2.764 -12.408 -5.866 1.00 0.00 H new ATOM 635 N GLY A 44 -2.254 -8.532 -10.445 1.00 0.00 N ATOM 636 CA GLY A 44 -3.399 -8.710 -11.321 1.00 0.00 C ATOM 637 C GLY A 44 -3.852 -7.413 -11.962 1.00 0.00 C ATOM 638 O GLY A 44 -4.039 -7.348 -13.177 1.00 0.00 O ATOM 0 H GLY A 44 -1.359 -8.801 -10.853 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -3.146 -9.427 -12.102 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.224 -9.137 -10.751 1.00 0.00 H new ATOM 642 N PHE A 45 -4.025 -6.379 -11.147 1.00 0.00 N ATOM 643 CA PHE A 45 -4.456 -5.078 -11.644 1.00 0.00 C ATOM 644 C PHE A 45 -3.365 -4.434 -12.493 1.00 0.00 C ATOM 645 O PHE A 45 -2.180 -4.525 -12.171 1.00 0.00 O ATOM 646 CB PHE A 45 -4.830 -4.151 -10.481 1.00 0.00 C ATOM 647 CG PHE A 45 -6.037 -4.599 -9.703 1.00 0.00 C ATOM 648 CD1 PHE A 45 -6.079 -5.853 -9.113 1.00 0.00 C ATOM 649 CD2 PHE A 45 -7.134 -3.763 -9.565 1.00 0.00 C ATOM 650 CE1 PHE A 45 -7.191 -6.263 -8.401 1.00 0.00 C ATOM 651 CE2 PHE A 45 -8.248 -4.167 -8.854 1.00 0.00 C ATOM 652 CZ PHE A 45 -8.277 -5.420 -8.272 1.00 0.00 C ATOM 0 H PHE A 45 -3.873 -6.416 -10.139 1.00 0.00 H new ATOM 0 HA PHE A 45 -5.337 -5.232 -12.267 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -3.980 -4.076 -9.802 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -5.014 -3.151 -10.872 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -5.233 -6.517 -9.211 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -7.118 -2.783 -10.019 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -7.210 -7.242 -7.946 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -9.095 -3.504 -8.753 1.00 0.00 H new ATOM 0 HZ PHE A 45 -9.147 -5.739 -7.718 1.00 0.00 H new ATOM 662 N SER A 46 -3.775 -3.784 -13.579 1.00 0.00 N ATOM 663 CA SER A 46 -2.837 -3.121 -14.481 1.00 0.00 C ATOM 664 C SER A 46 -1.928 -2.164 -13.715 1.00 0.00 C ATOM 665 O SER A 46 -2.314 -1.625 -12.677 1.00 0.00 O ATOM 666 CB SER A 46 -3.594 -2.358 -15.570 1.00 0.00 C ATOM 667 OG SER A 46 -4.407 -3.231 -16.334 1.00 0.00 O ATOM 0 H SER A 46 -4.753 -3.702 -13.856 1.00 0.00 H new ATOM 0 HA SER A 46 -2.219 -3.888 -14.947 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.213 -1.586 -15.114 1.00 0.00 H new ATOM 0 HB3 SER A 46 -2.884 -1.852 -16.224 1.00 0.00 H new ATOM 0 HG SER A 46 -4.881 -2.718 -17.022 1.00 0.00 H new ATOM 673 N ASP A 47 -0.718 -1.965 -14.231 1.00 0.00 N ATOM 674 CA ASP A 47 0.253 -1.078 -13.600 1.00 0.00 C ATOM 675 C ASP A 47 -0.358 0.294 -13.328 1.00 0.00 C ATOM 676 O ASP A 47 -0.092 0.911 -12.298 1.00 0.00 O ATOM 677 CB ASP A 47 1.490 -0.925 -14.491 1.00 0.00 C ATOM 678 CG ASP A 47 2.128 -2.257 -14.842 1.00 0.00 C ATOM 679 OD1 ASP A 47 1.594 -3.305 -14.421 1.00 0.00 O ATOM 680 OD2 ASP A 47 3.161 -2.251 -15.545 1.00 0.00 O ATOM 0 H ASP A 47 -0.386 -2.408 -15.088 1.00 0.00 H new ATOM 0 HA ASP A 47 0.547 -1.522 -12.649 1.00 0.00 H new ATOM 0 HB2 ASP A 47 1.210 -0.408 -15.409 1.00 0.00 H new ATOM 0 HB3 ASP A 47 2.223 -0.298 -13.983 1.00 0.00 H new ATOM 685 N GLU A 48 -1.176 0.764 -14.262 1.00 0.00 N ATOM 686 CA GLU A 48 -1.827 2.061 -14.137 1.00 0.00 C ATOM 687 C GLU A 48 -2.749 2.112 -12.920 1.00 0.00 C ATOM 688 O GLU A 48 -2.973 3.179 -12.349 1.00 0.00 O ATOM 689 CB GLU A 48 -2.620 2.368 -15.407 1.00 0.00 C ATOM 690 CG GLU A 48 -3.688 1.335 -15.724 1.00 0.00 C ATOM 691 CD GLU A 48 -4.458 1.665 -16.988 1.00 0.00 C ATOM 692 OE1 GLU A 48 -5.091 2.741 -17.035 1.00 0.00 O ATOM 693 OE2 GLU A 48 -4.429 0.847 -17.931 1.00 0.00 O ATOM 0 H GLU A 48 -1.405 0.262 -15.120 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.051 2.814 -13.999 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.092 3.345 -15.303 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -1.930 2.435 -16.248 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -3.221 0.356 -15.832 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.383 1.266 -14.887 1.00 0.00 H new ATOM 700 N ASP A 49 -3.299 0.958 -12.543 1.00 0.00 N ATOM 701 CA ASP A 49 -4.215 0.869 -11.409 1.00 0.00 C ATOM 702 C ASP A 49 -3.499 1.000 -10.061 1.00 0.00 C ATOM 703 O ASP A 49 -3.816 0.279 -9.113 1.00 0.00 O ATOM 704 CB ASP A 49 -4.973 -0.457 -11.459 1.00 0.00 C ATOM 705 CG ASP A 49 -5.851 -0.577 -12.689 1.00 0.00 C ATOM 706 OD1 ASP A 49 -6.741 0.280 -12.870 1.00 0.00 O ATOM 707 OD2 ASP A 49 -5.649 -1.530 -13.471 1.00 0.00 O ATOM 0 H ASP A 49 -3.124 0.068 -13.010 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.909 1.705 -11.491 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.259 -1.281 -11.444 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.590 -0.553 -10.565 1.00 0.00 H new ATOM 712 N ASN A 50 -2.555 1.931 -9.966 1.00 0.00 N ATOM 713 CA ASN A 50 -1.828 2.156 -8.720 1.00 0.00 C ATOM 714 C ASN A 50 -2.753 2.748 -7.662 1.00 0.00 C ATOM 715 O ASN A 50 -3.619 3.565 -7.974 1.00 0.00 O ATOM 716 CB ASN A 50 -0.637 3.089 -8.954 1.00 0.00 C ATOM 717 CG ASN A 50 0.524 2.405 -9.656 1.00 0.00 C ATOM 718 OD1 ASN A 50 0.470 1.080 -9.756 1.00 0.00 O flip ATOM 719 ND2 ASN A 50 1.474 3.060 -10.085 1.00 0.00 N flip ATOM 0 H ASN A 50 -2.275 2.541 -10.734 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.456 1.195 -8.364 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.962 3.942 -9.549 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.295 3.480 -7.996 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.478 4.075 -9.989 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.257 2.587 -10.536 1.00 0.00 H new ATOM 726 N THR A 51 -2.569 2.335 -6.410 1.00 0.00 N ATOM 727 CA THR A 51 -3.400 2.836 -5.322 1.00 0.00 C ATOM 728 C THR A 51 -2.594 3.016 -4.039 1.00 0.00 C ATOM 729 O THR A 51 -1.880 2.113 -3.603 1.00 0.00 O ATOM 730 CB THR A 51 -4.592 1.899 -5.045 1.00 0.00 C ATOM 731 OG1 THR A 51 -5.365 1.724 -6.239 1.00 0.00 O ATOM 732 CG2 THR A 51 -5.481 2.457 -3.943 1.00 0.00 C ATOM 0 H THR A 51 -1.858 1.661 -6.127 1.00 0.00 H new ATOM 0 HA THR A 51 -3.778 3.807 -5.641 1.00 0.00 H new ATOM 0 HB THR A 51 -4.197 0.937 -4.719 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.120 1.126 -6.055 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.314 1.776 -3.768 1.00 0.00 H new ATOM 0 HG22 THR A 51 -4.901 2.564 -3.026 1.00 0.00 H new ATOM 0 HG23 THR A 51 -5.866 3.431 -4.244 1.00 0.00 H new ATOM 740 N TRP A 52 -2.712 4.203 -3.452 1.00 0.00 N ATOM 741 CA TRP A 52 -2.003 4.545 -2.230 1.00 0.00 C ATOM 742 C TRP A 52 -2.867 4.268 -0.998 1.00 0.00 C ATOM 743 O TRP A 52 -4.067 4.544 -0.997 1.00 0.00 O ATOM 744 CB TRP A 52 -1.604 6.017 -2.282 1.00 0.00 C ATOM 745 CG TRP A 52 -0.791 6.364 -3.494 1.00 0.00 C ATOM 746 CD1 TRP A 52 -1.149 6.208 -4.805 1.00 0.00 C ATOM 747 CD2 TRP A 52 0.525 6.917 -3.506 1.00 0.00 C ATOM 748 NE1 TRP A 52 -0.133 6.634 -5.625 1.00 0.00 N ATOM 749 CE2 TRP A 52 0.905 7.077 -4.851 1.00 0.00 C ATOM 750 CE3 TRP A 52 1.417 7.297 -2.506 1.00 0.00 C ATOM 751 CZ2 TRP A 52 2.141 7.600 -5.218 1.00 0.00 C ATOM 752 CZ3 TRP A 52 2.640 7.813 -2.869 1.00 0.00 C ATOM 753 CH2 TRP A 52 2.995 7.964 -4.214 1.00 0.00 C ATOM 0 H TRP A 52 -3.302 4.953 -3.812 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.110 3.926 -2.151 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.504 6.632 -2.267 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -1.034 6.265 -1.386 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.093 5.808 -5.145 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.149 6.622 -6.645 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.154 7.189 -1.464 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.415 7.714 -6.256 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 3.340 8.107 -2.101 1.00 0.00 H new ATOM 0 HH2 TRP A 52 3.962 8.376 -4.464 1.00 0.00 H new ATOM 764 N GLU A 53 -2.253 3.717 0.049 1.00 0.00 N ATOM 765 CA GLU A 53 -2.969 3.399 1.285 1.00 0.00 C ATOM 766 C GLU A 53 -2.385 4.174 2.470 1.00 0.00 C ATOM 767 O GLU A 53 -1.180 4.398 2.533 1.00 0.00 O ATOM 768 CB GLU A 53 -2.907 1.897 1.551 1.00 0.00 C ATOM 769 CG GLU A 53 -3.478 1.053 0.423 1.00 0.00 C ATOM 770 CD GLU A 53 -4.950 1.323 0.180 1.00 0.00 C ATOM 771 OE1 GLU A 53 -5.753 1.107 1.110 1.00 0.00 O ATOM 772 OE2 GLU A 53 -5.297 1.754 -0.939 1.00 0.00 O ATOM 0 H GLU A 53 -1.261 3.481 0.066 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.011 3.697 1.167 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.869 1.609 1.719 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.451 1.677 2.469 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.920 1.251 -0.492 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.340 -0.002 0.658 1.00 0.00 H new ATOM 779 N PRO A 54 -3.235 4.611 3.423 1.00 0.00 N ATOM 780 CA PRO A 54 -2.790 5.389 4.597 1.00 0.00 C ATOM 781 C PRO A 54 -1.910 4.612 5.585 1.00 0.00 C ATOM 782 O PRO A 54 -1.858 4.957 6.765 1.00 0.00 O ATOM 783 CB PRO A 54 -4.105 5.797 5.267 1.00 0.00 C ATOM 784 CG PRO A 54 -5.086 4.767 4.830 1.00 0.00 C ATOM 785 CD PRO A 54 -4.694 4.405 3.426 1.00 0.00 C ATOM 0 HA PRO A 54 -2.155 6.219 4.287 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -4.007 5.816 6.352 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.414 6.795 4.957 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -5.055 3.895 5.483 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -6.104 5.155 4.865 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -4.956 3.374 3.187 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -5.192 5.039 2.692 1.00 0.00 H new ATOM 793 N GLU A 55 -1.194 3.597 5.092 1.00 0.00 N ATOM 794 CA GLU A 55 -0.286 2.791 5.919 1.00 0.00 C ATOM 795 C GLU A 55 -1.024 1.914 6.943 1.00 0.00 C ATOM 796 O GLU A 55 -0.653 0.759 7.147 1.00 0.00 O ATOM 797 CB GLU A 55 0.726 3.695 6.633 1.00 0.00 C ATOM 798 CG GLU A 55 1.641 2.949 7.593 1.00 0.00 C ATOM 799 CD GLU A 55 2.593 3.872 8.329 1.00 0.00 C ATOM 800 OE1 GLU A 55 3.387 4.565 7.659 1.00 0.00 O ATOM 801 OE2 GLU A 55 2.544 3.901 9.577 1.00 0.00 O ATOM 0 H GLU A 55 -1.226 3.311 4.114 1.00 0.00 H new ATOM 0 HA GLU A 55 0.236 2.115 5.242 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.335 4.204 5.886 1.00 0.00 H new ATOM 0 HB3 GLU A 55 0.186 4.465 7.184 1.00 0.00 H new ATOM 0 HG2 GLU A 55 1.035 2.405 8.318 1.00 0.00 H new ATOM 0 HG3 GLU A 55 2.216 2.208 7.038 1.00 0.00 H new ATOM 808 N GLU A 56 -2.048 2.460 7.593 1.00 0.00 N ATOM 809 CA GLU A 56 -2.801 1.712 8.598 1.00 0.00 C ATOM 810 C GLU A 56 -3.397 0.431 8.015 1.00 0.00 C ATOM 811 O GLU A 56 -3.332 -0.631 8.632 1.00 0.00 O ATOM 812 CB GLU A 56 -3.910 2.585 9.190 1.00 0.00 C ATOM 813 CG GLU A 56 -4.893 3.111 8.155 1.00 0.00 C ATOM 814 CD GLU A 56 -5.987 3.964 8.766 1.00 0.00 C ATOM 815 OE1 GLU A 56 -5.980 4.145 10.003 1.00 0.00 O ATOM 816 OE2 GLU A 56 -6.851 4.451 8.008 1.00 0.00 O ATOM 0 H GLU A 56 -2.375 3.414 7.443 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.106 1.429 9.389 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -4.456 2.007 9.936 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.457 3.429 9.710 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.353 3.698 7.412 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -5.345 2.270 7.629 1.00 0.00 H new ATOM 823 N ASN A 57 -3.980 0.542 6.826 1.00 0.00 N ATOM 824 CA ASN A 57 -4.594 -0.603 6.157 1.00 0.00 C ATOM 825 C ASN A 57 -3.551 -1.646 5.770 1.00 0.00 C ATOM 826 O ASN A 57 -3.860 -2.833 5.652 1.00 0.00 O ATOM 827 CB ASN A 57 -5.351 -0.141 4.912 1.00 0.00 C ATOM 828 CG ASN A 57 -6.506 0.781 5.250 1.00 0.00 C ATOM 829 OD1 ASN A 57 -6.458 2.001 4.730 1.00 0.00 O flip ATOM 830 ND2 ASN A 57 -7.430 0.400 5.969 1.00 0.00 N flip ATOM 0 H ASN A 57 -4.041 1.416 6.303 1.00 0.00 H new ATOM 0 HA ASN A 57 -5.292 -1.063 6.857 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.663 0.373 4.241 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -5.729 -1.011 4.375 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -7.425 -0.547 6.347 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -8.201 1.032 6.187 1.00 0.00 H new ATOM 837 N LEU A 58 -2.321 -1.193 5.559 1.00 0.00 N ATOM 838 CA LEU A 58 -1.229 -2.078 5.166 1.00 0.00 C ATOM 839 C LEU A 58 -1.081 -3.240 6.143 1.00 0.00 C ATOM 840 O LEU A 58 -0.612 -3.064 7.268 1.00 0.00 O ATOM 841 CB LEU A 58 0.094 -1.301 5.100 1.00 0.00 C ATOM 842 CG LEU A 58 0.225 -0.256 3.980 1.00 0.00 C ATOM 843 CD1 LEU A 58 0.599 -0.918 2.670 1.00 0.00 C ATOM 844 CD2 LEU A 58 -1.055 0.543 3.808 1.00 0.00 C ATOM 0 H LEU A 58 -2.053 -0.213 5.654 1.00 0.00 H new ATOM 0 HA LEU A 58 -1.468 -2.477 4.180 1.00 0.00 H new ATOM 0 HB2 LEU A 58 0.241 -0.797 6.055 1.00 0.00 H new ATOM 0 HB3 LEU A 58 0.906 -2.020 4.991 1.00 0.00 H new ATOM 0 HG LEU A 58 1.019 0.432 4.271 1.00 0.00 H new ATOM 0 HD11 LEU A 58 0.686 -0.160 1.891 1.00 0.00 H new ATOM 0 HD12 LEU A 58 1.552 -1.434 2.782 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -0.172 -1.636 2.392 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -0.924 1.271 3.008 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -1.873 -0.131 3.555 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -1.287 1.063 4.738 1.00 0.00 H new ATOM 856 N ASP A 59 -1.463 -4.431 5.697 1.00 0.00 N ATOM 857 CA ASP A 59 -1.350 -5.629 6.521 1.00 0.00 C ATOM 858 C ASP A 59 0.048 -6.214 6.378 1.00 0.00 C ATOM 859 O ASP A 59 0.529 -6.942 7.247 1.00 0.00 O ATOM 860 CB ASP A 59 -2.408 -6.662 6.117 1.00 0.00 C ATOM 861 CG ASP A 59 -2.408 -7.884 7.017 1.00 0.00 C ATOM 862 OD1 ASP A 59 -1.397 -8.618 7.026 1.00 0.00 O ATOM 863 OD2 ASP A 59 -3.419 -8.107 7.715 1.00 0.00 O ATOM 0 H ASP A 59 -1.854 -4.593 4.769 1.00 0.00 H new ATOM 0 HA ASP A 59 -1.520 -5.361 7.564 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -3.393 -6.196 6.144 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -2.231 -6.974 5.088 1.00 0.00 H new ATOM 868 N CYS A 60 0.693 -5.878 5.264 1.00 0.00 N ATOM 869 CA CYS A 60 2.037 -6.349 4.968 1.00 0.00 C ATOM 870 C CYS A 60 3.084 -5.346 5.441 1.00 0.00 C ATOM 871 O CYS A 60 3.310 -4.324 4.792 1.00 0.00 O ATOM 872 CB CYS A 60 2.183 -6.575 3.465 1.00 0.00 C ATOM 873 SG CYS A 60 1.694 -5.152 2.463 1.00 0.00 S ATOM 0 H CYS A 60 0.297 -5.273 4.545 1.00 0.00 H new ATOM 0 HA CYS A 60 2.197 -7.288 5.498 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.221 -6.824 3.244 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.580 -7.436 3.176 1.00 0.00 H new ATOM 0 HG CYS A 60 2.165 -4.064 2.996 1.00 0.00 H new ATOM 879 N PRO A 61 3.745 -5.621 6.576 1.00 0.00 N ATOM 880 CA PRO A 61 4.769 -4.734 7.112 1.00 0.00 C ATOM 881 C PRO A 61 6.101 -4.891 6.384 1.00 0.00 C ATOM 882 O PRO A 61 6.856 -3.931 6.227 1.00 0.00 O ATOM 883 CB PRO A 61 4.893 -5.185 8.564 1.00 0.00 C ATOM 884 CG PRO A 61 4.552 -6.637 8.535 1.00 0.00 C ATOM 885 CD PRO A 61 3.550 -6.816 7.423 1.00 0.00 C ATOM 0 HA PRO A 61 4.507 -3.682 7.000 1.00 0.00 H new ATOM 0 HB2 PRO A 61 5.901 -5.022 8.946 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.213 -4.631 9.211 1.00 0.00 H new ATOM 0 HG2 PRO A 61 5.441 -7.241 8.357 1.00 0.00 H new ATOM 0 HG3 PRO A 61 4.134 -6.957 9.490 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.731 -7.735 6.866 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.532 -6.872 7.807 1.00 0.00 H new ATOM 893 N ASP A 62 6.381 -6.118 5.956 1.00 0.00 N ATOM 894 CA ASP A 62 7.620 -6.434 5.255 1.00 0.00 C ATOM 895 C ASP A 62 7.829 -5.540 4.033 1.00 0.00 C ATOM 896 O ASP A 62 8.941 -5.079 3.785 1.00 0.00 O ATOM 897 CB ASP A 62 7.623 -7.902 4.824 1.00 0.00 C ATOM 898 CG ASP A 62 7.511 -8.851 6.001 1.00 0.00 C ATOM 899 OD1 ASP A 62 8.407 -8.828 6.871 1.00 0.00 O ATOM 900 OD2 ASP A 62 6.526 -9.619 6.053 1.00 0.00 O ATOM 0 H ASP A 62 5.760 -6.917 6.084 1.00 0.00 H new ATOM 0 HA ASP A 62 8.441 -6.252 5.948 1.00 0.00 H new ATOM 0 HB2 ASP A 62 6.794 -8.078 4.139 1.00 0.00 H new ATOM 0 HB3 ASP A 62 8.541 -8.115 4.275 1.00 0.00 H new ATOM 905 N LEU A 63 6.766 -5.310 3.266 1.00 0.00 N ATOM 906 CA LEU A 63 6.863 -4.479 2.067 1.00 0.00 C ATOM 907 C LEU A 63 7.331 -3.070 2.404 1.00 0.00 C ATOM 908 O LEU A 63 8.273 -2.560 1.797 1.00 0.00 O ATOM 909 CB LEU A 63 5.520 -4.399 1.343 1.00 0.00 C ATOM 910 CG LEU A 63 4.958 -5.723 0.828 1.00 0.00 C ATOM 911 CD1 LEU A 63 3.746 -5.460 -0.045 1.00 0.00 C ATOM 912 CD2 LEU A 63 6.009 -6.500 0.052 1.00 0.00 C ATOM 0 H LEU A 63 5.835 -5.683 3.450 1.00 0.00 H new ATOM 0 HA LEU A 63 7.597 -4.950 1.414 1.00 0.00 H new ATOM 0 HB2 LEU A 63 4.790 -3.956 2.021 1.00 0.00 H new ATOM 0 HB3 LEU A 63 5.625 -3.718 0.498 1.00 0.00 H new ATOM 0 HG LEU A 63 4.660 -6.328 1.685 1.00 0.00 H new ATOM 0 HD11 LEU A 63 3.348 -6.407 -0.410 1.00 0.00 H new ATOM 0 HD12 LEU A 63 2.982 -4.946 0.538 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.036 -4.837 -0.892 1.00 0.00 H new ATOM 0 HD21 LEU A 63 5.581 -7.438 -0.302 1.00 0.00 H new ATOM 0 HD22 LEU A 63 6.343 -5.909 -0.801 1.00 0.00 H new ATOM 0 HD23 LEU A 63 6.858 -6.712 0.702 1.00 0.00 H new ATOM 924 N ILE A 64 6.662 -2.443 3.366 1.00 0.00 N ATOM 925 CA ILE A 64 7.007 -1.088 3.777 1.00 0.00 C ATOM 926 C ILE A 64 8.490 -0.988 4.104 1.00 0.00 C ATOM 927 O ILE A 64 9.174 -0.071 3.652 1.00 0.00 O ATOM 928 CB ILE A 64 6.181 -0.646 5.001 1.00 0.00 C ATOM 929 CG1 ILE A 64 4.686 -0.701 4.673 1.00 0.00 C ATOM 930 CG2 ILE A 64 6.586 0.756 5.436 1.00 0.00 C ATOM 931 CD1 ILE A 64 3.791 -0.397 5.857 1.00 0.00 C ATOM 0 H ILE A 64 5.878 -2.852 3.875 1.00 0.00 H new ATOM 0 HA ILE A 64 6.775 -0.426 2.943 1.00 0.00 H new ATOM 0 HB ILE A 64 6.380 -1.329 5.827 1.00 0.00 H new ATOM 0 HG12 ILE A 64 4.472 0.010 3.875 1.00 0.00 H new ATOM 0 HG13 ILE A 64 4.443 -1.692 4.290 1.00 0.00 H new ATOM 0 HG21 ILE A 64 5.994 1.054 6.301 1.00 0.00 H new ATOM 0 HG22 ILE A 64 7.644 0.764 5.700 1.00 0.00 H new ATOM 0 HG23 ILE A 64 6.411 1.455 4.618 1.00 0.00 H new ATOM 0 HD11 ILE A 64 2.747 -0.455 5.548 1.00 0.00 H new ATOM 0 HD12 ILE A 64 3.976 -1.123 6.649 1.00 0.00 H new ATOM 0 HD13 ILE A 64 4.005 0.606 6.227 1.00 0.00 H new ATOM 943 N ALA A 65 8.983 -1.947 4.878 1.00 0.00 N ATOM 944 CA ALA A 65 10.390 -1.975 5.251 1.00 0.00 C ATOM 945 C ALA A 65 11.266 -2.190 4.022 1.00 0.00 C ATOM 946 O ALA A 65 12.317 -1.565 3.881 1.00 0.00 O ATOM 947 CB ALA A 65 10.640 -3.066 6.282 1.00 0.00 C ATOM 0 H ALA A 65 8.429 -2.714 5.259 1.00 0.00 H new ATOM 0 HA ALA A 65 10.651 -1.013 5.692 1.00 0.00 H new ATOM 0 HB1 ALA A 65 11.696 -3.076 6.552 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.040 -2.871 7.171 1.00 0.00 H new ATOM 0 HB3 ALA A 65 10.364 -4.033 5.862 1.00 0.00 H new ATOM 953 N GLU A 66 10.819 -3.080 3.139 1.00 0.00 N ATOM 954 CA GLU A 66 11.550 -3.396 1.912 1.00 0.00 C ATOM 955 C GLU A 66 11.835 -2.138 1.099 1.00 0.00 C ATOM 956 O GLU A 66 12.955 -1.927 0.633 1.00 0.00 O ATOM 957 CB GLU A 66 10.746 -4.389 1.065 1.00 0.00 C ATOM 958 CG GLU A 66 11.435 -4.781 -0.233 1.00 0.00 C ATOM 959 CD GLU A 66 12.794 -5.416 -0.008 1.00 0.00 C ATOM 960 OE1 GLU A 66 12.854 -6.460 0.677 1.00 0.00 O ATOM 961 OE2 GLU A 66 13.795 -4.872 -0.517 1.00 0.00 O ATOM 0 H GLU A 66 9.948 -3.599 3.251 1.00 0.00 H new ATOM 0 HA GLU A 66 12.503 -3.844 2.193 1.00 0.00 H new ATOM 0 HB2 GLU A 66 10.560 -5.288 1.653 1.00 0.00 H new ATOM 0 HB3 GLU A 66 9.774 -3.953 0.833 1.00 0.00 H new ATOM 0 HG2 GLU A 66 10.800 -5.477 -0.780 1.00 0.00 H new ATOM 0 HG3 GLU A 66 11.551 -3.896 -0.859 1.00 0.00 H new ATOM 968 N PHE A 67 10.814 -1.310 0.932 1.00 0.00 N ATOM 969 CA PHE A 67 10.941 -0.073 0.174 1.00 0.00 C ATOM 970 C PHE A 67 11.887 0.912 0.860 1.00 0.00 C ATOM 971 O PHE A 67 12.732 1.528 0.212 1.00 0.00 O ATOM 972 CB PHE A 67 9.559 0.563 -0.013 1.00 0.00 C ATOM 973 CG PHE A 67 9.605 2.015 -0.382 1.00 0.00 C ATOM 974 CD1 PHE A 67 10.185 2.432 -1.570 1.00 0.00 C ATOM 975 CD2 PHE A 67 9.069 2.966 0.468 1.00 0.00 C ATOM 976 CE1 PHE A 67 10.228 3.773 -1.901 1.00 0.00 C ATOM 977 CE2 PHE A 67 9.108 4.306 0.144 1.00 0.00 C ATOM 978 CZ PHE A 67 9.688 4.712 -1.042 1.00 0.00 C ATOM 0 H PHE A 67 9.882 -1.474 1.314 1.00 0.00 H new ATOM 0 HA PHE A 67 11.366 -0.314 -0.800 1.00 0.00 H new ATOM 0 HB2 PHE A 67 9.021 0.018 -0.788 1.00 0.00 H new ATOM 0 HB3 PHE A 67 8.990 0.450 0.910 1.00 0.00 H new ATOM 0 HD1 PHE A 67 10.608 1.701 -2.244 1.00 0.00 H new ATOM 0 HD2 PHE A 67 8.614 2.655 1.397 1.00 0.00 H new ATOM 0 HE1 PHE A 67 10.683 4.087 -2.829 1.00 0.00 H new ATOM 0 HE2 PHE A 67 8.685 5.037 0.817 1.00 0.00 H new ATOM 0 HZ PHE A 67 9.720 5.761 -1.298 1.00 0.00 H new ATOM 988 N LEU A 68 11.726 1.067 2.168 1.00 0.00 N ATOM 989 CA LEU A 68 12.548 1.991 2.940 1.00 0.00 C ATOM 990 C LEU A 68 14.028 1.600 2.927 1.00 0.00 C ATOM 991 O LEU A 68 14.895 2.459 3.081 1.00 0.00 O ATOM 992 CB LEU A 68 12.030 2.066 4.375 1.00 0.00 C ATOM 993 CG LEU A 68 10.561 2.473 4.503 1.00 0.00 C ATOM 994 CD1 LEU A 68 10.134 2.488 5.958 1.00 0.00 C ATOM 995 CD2 LEU A 68 10.320 3.831 3.863 1.00 0.00 C ATOM 0 H LEU A 68 11.031 0.563 2.719 1.00 0.00 H new ATOM 0 HA LEU A 68 12.473 2.972 2.471 1.00 0.00 H new ATOM 0 HB2 LEU A 68 12.166 1.093 4.847 1.00 0.00 H new ATOM 0 HB3 LEU A 68 12.640 2.778 4.931 1.00 0.00 H new ATOM 0 HG LEU A 68 9.958 1.734 3.975 1.00 0.00 H new ATOM 0 HD11 LEU A 68 9.086 2.780 6.027 1.00 0.00 H new ATOM 0 HD12 LEU A 68 10.262 1.493 6.385 1.00 0.00 H new ATOM 0 HD13 LEU A 68 10.746 3.201 6.510 1.00 0.00 H new ATOM 0 HD21 LEU A 68 9.269 4.100 3.966 1.00 0.00 H new ATOM 0 HD22 LEU A 68 10.937 4.581 4.358 1.00 0.00 H new ATOM 0 HD23 LEU A 68 10.581 3.786 2.806 1.00 0.00 H new ATOM 1007 N GLN A 69 14.312 0.311 2.753 1.00 0.00 N ATOM 1008 CA GLN A 69 15.696 -0.172 2.733 1.00 0.00 C ATOM 1009 C GLN A 69 16.567 0.668 1.803 1.00 0.00 C ATOM 1010 O GLN A 69 17.696 1.020 2.150 1.00 0.00 O ATOM 1011 CB GLN A 69 15.749 -1.640 2.302 1.00 0.00 C ATOM 1012 CG GLN A 69 15.076 -2.588 3.281 1.00 0.00 C ATOM 1013 CD GLN A 69 15.688 -2.526 4.666 1.00 0.00 C ATOM 1014 OE1 GLN A 69 16.873 -2.806 4.847 1.00 0.00 O ATOM 1015 NE2 GLN A 69 14.882 -2.156 5.653 1.00 0.00 N ATOM 0 H GLN A 69 13.608 -0.416 2.624 1.00 0.00 H new ATOM 0 HA GLN A 69 16.087 -0.081 3.746 1.00 0.00 H new ATOM 0 HB2 GLN A 69 15.273 -1.741 1.327 1.00 0.00 H new ATOM 0 HB3 GLN A 69 16.791 -1.937 2.180 1.00 0.00 H new ATOM 0 HG2 GLN A 69 14.015 -2.345 3.345 1.00 0.00 H new ATOM 0 HG3 GLN A 69 15.147 -3.607 2.901 1.00 0.00 H new ATOM 0 HE21 GLN A 69 13.906 -1.933 5.458 1.00 0.00 H new ATOM 0 HE22 GLN A 69 15.238 -2.095 6.607 1.00 0.00 H new ATOM 1024 N SER A 70 16.041 0.991 0.627 1.00 0.00 N ATOM 1025 CA SER A 70 16.778 1.793 -0.343 1.00 0.00 C ATOM 1026 C SER A 70 17.195 3.132 0.261 1.00 0.00 C ATOM 1027 O SER A 70 18.332 3.570 0.090 1.00 0.00 O ATOM 1028 CB SER A 70 15.937 2.014 -1.602 1.00 0.00 C ATOM 1029 OG SER A 70 14.670 2.559 -1.282 1.00 0.00 O ATOM 0 H SER A 70 15.109 0.711 0.322 1.00 0.00 H new ATOM 0 HA SER A 70 17.681 1.248 -0.618 1.00 0.00 H new ATOM 0 HB2 SER A 70 16.463 2.685 -2.281 1.00 0.00 H new ATOM 0 HB3 SER A 70 15.807 1.067 -2.126 1.00 0.00 H new ATOM 0 HG SER A 70 14.659 3.513 -1.505 1.00 0.00 H new ATOM 1035 N GLN A 71 16.273 3.771 0.976 1.00 0.00 N ATOM 1036 CA GLN A 71 16.556 5.055 1.613 1.00 0.00 C ATOM 1037 C GLN A 71 17.566 4.883 2.742 1.00 0.00 C ATOM 1038 O GLN A 71 18.637 5.491 2.731 1.00 0.00 O ATOM 1039 CB GLN A 71 15.268 5.678 2.158 1.00 0.00 C ATOM 1040 CG GLN A 71 14.381 6.317 1.096 1.00 0.00 C ATOM 1041 CD GLN A 71 14.028 5.375 -0.039 1.00 0.00 C ATOM 1042 OE1 GLN A 71 14.876 5.027 -0.860 1.00 0.00 O ATOM 1043 NE2 GLN A 71 12.769 4.955 -0.087 1.00 0.00 N ATOM 0 H GLN A 71 15.327 3.423 1.129 1.00 0.00 H new ATOM 0 HA GLN A 71 16.980 5.721 0.861 1.00 0.00 H new ATOM 0 HB2 GLN A 71 14.697 4.908 2.676 1.00 0.00 H new ATOM 0 HB3 GLN A 71 15.529 6.434 2.899 1.00 0.00 H new ATOM 0 HG2 GLN A 71 13.462 6.670 1.565 1.00 0.00 H new ATOM 0 HG3 GLN A 71 14.887 7.192 0.688 1.00 0.00 H new ATOM 0 HE21 GLN A 71 12.099 5.270 0.615 1.00 0.00 H new ATOM 0 HE22 GLN A 71 12.472 4.318 -0.826 1.00 0.00 H new ATOM 1270 N GLN B 5 2.482 -11.442 3.961 1.00 0.00 N ATOM 1271 CA GLN B 5 2.446 -10.023 3.624 1.00 0.00 C ATOM 1272 C GLN B 5 1.011 -9.559 3.349 1.00 0.00 C ATOM 1273 O GLN B 5 0.180 -9.552 4.254 1.00 0.00 O ATOM 1274 CB GLN B 5 3.346 -9.749 2.413 1.00 0.00 C ATOM 1275 CG GLN B 5 4.787 -10.189 2.617 1.00 0.00 C ATOM 1276 CD GLN B 5 5.643 -9.972 1.384 1.00 0.00 C ATOM 1277 OE1 GLN B 5 6.687 -9.164 1.523 1.00 0.00 O flip ATOM 1278 NE2 GLN B 5 5.371 -10.528 0.319 1.00 0.00 N flip ATOM 0 HA GLN B 5 2.821 -9.456 4.476 1.00 0.00 H new ATOM 0 HB2 GLN B 5 2.937 -10.263 1.543 1.00 0.00 H new ATOM 0 HB3 GLN B 5 3.328 -8.682 2.191 1.00 0.00 H new ATOM 0 HG2 GLN B 5 5.216 -9.638 3.454 1.00 0.00 H new ATOM 0 HG3 GLN B 5 4.806 -11.245 2.887 1.00 0.00 H new ATOM 0 HE21 GLN B 5 4.558 -11.141 0.257 1.00 0.00 H new ATOM 0 HE22 GLN B 5 5.958 -10.375 -0.501 1.00 0.00 H new ATOM 1287 N THR B 6 0.744 -9.166 2.099 1.00 0.00 N ATOM 1288 CA THR B 6 -0.577 -8.691 1.675 1.00 0.00 C ATOM 1289 C THR B 6 -0.991 -7.413 2.392 1.00 0.00 C ATOM 1290 O THR B 6 -0.958 -7.336 3.618 1.00 0.00 O ATOM 1291 CB THR B 6 -1.689 -9.742 1.894 1.00 0.00 C ATOM 1292 OG1 THR B 6 -1.959 -9.906 3.290 1.00 0.00 O ATOM 1293 CG2 THR B 6 -1.297 -11.079 1.296 1.00 0.00 C ATOM 0 H THR B 6 1.439 -9.168 1.352 1.00 0.00 H new ATOM 0 HA THR B 6 -0.470 -8.496 0.608 1.00 0.00 H new ATOM 0 HB THR B 6 -2.588 -9.382 1.394 1.00 0.00 H new ATOM 0 HG1 THR B 6 -1.255 -9.468 3.813 1.00 0.00 H new ATOM 0 HG21 THR B 6 -2.096 -11.801 1.464 1.00 0.00 H new ATOM 0 HG22 THR B 6 -1.131 -10.964 0.225 1.00 0.00 H new ATOM 0 HG23 THR B 6 -0.382 -11.435 1.769 1.00 0.00 H new ATOM 1301 N ALA B 7 -1.414 -6.424 1.612 1.00 0.00 N ATOM 1302 CA ALA B 7 -1.879 -5.158 2.164 1.00 0.00 C ATOM 1303 C ALA B 7 -3.408 -5.149 2.184 1.00 0.00 C ATOM 1304 O ALA B 7 -4.023 -6.125 2.617 1.00 0.00 O ATOM 1305 CB ALA B 7 -1.322 -3.985 1.365 1.00 0.00 C ATOM 0 H ALA B 7 -1.444 -6.476 0.594 1.00 0.00 H new ATOM 0 HA ALA B 7 -1.517 -5.051 3.186 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -1.681 -3.049 1.794 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -0.233 -4.005 1.400 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -1.653 -4.060 0.329 1.00 0.00 H new ATOM 1311 N ARG B 8 -4.025 -4.067 1.707 1.00 0.00 N ATOM 1312 CA ARG B 8 -5.484 -3.982 1.674 1.00 0.00 C ATOM 1313 C ARG B 8 -5.945 -2.665 1.049 1.00 0.00 C ATOM 1314 O ARG B 8 -5.355 -1.613 1.292 1.00 0.00 O ATOM 1315 CB ARG B 8 -6.058 -4.132 3.085 1.00 0.00 C ATOM 1316 CG ARG B 8 -7.561 -4.360 3.114 1.00 0.00 C ATOM 1317 CD ARG B 8 -8.046 -4.676 4.520 1.00 0.00 C ATOM 1318 NE ARG B 8 -7.367 -5.839 5.086 1.00 0.00 N ATOM 1319 CZ ARG B 8 -7.617 -6.320 6.301 1.00 0.00 C ATOM 1320 NH1 ARG B 8 -8.522 -5.738 7.077 1.00 0.00 N ATOM 1321 NH2 ARG B 8 -6.961 -7.385 6.744 1.00 0.00 N ATOM 0 H ARG B 8 -3.543 -3.246 1.342 1.00 0.00 H new ATOM 0 HA ARG B 8 -5.856 -4.798 1.054 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -5.563 -4.967 3.582 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -5.825 -3.236 3.660 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -8.073 -3.472 2.742 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -7.819 -5.181 2.445 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -7.881 -3.812 5.163 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.121 -4.858 4.500 1.00 0.00 H new ATOM 0 HE ARG B 8 -6.662 -6.309 4.518 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -9.029 -4.919 6.743 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -8.711 -6.110 8.008 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -6.263 -7.837 6.153 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -7.154 -7.752 7.676 1.00 0.00 H new