USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 403 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 12 THR OG1 : rot 37:sc= 0.39 USER MOD Set 1.2: A 50 GLN : amide:sc= -0.289 X(o=0.1,f=0.009) USER MOD Single : A 15 THR OG1 : rot 170:sc= 0.511 USER MOD Single : A 16 SER OG : rot 180:sc= 0.042 USER MOD Single : A 18 GLN : amide:sc= -0.501 X(o=-0.5,f=-0.22) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.22 X(o=-0.22,f=-0.074) USER MOD Single : A 28 CYS SG : rot 66:sc= 0.0468 USER MOD Single : A 29 LYS NZ :NH3+ 141:sc= 1.48 (180deg=-1.29!) USER MOD Single : A 30 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0656) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.0269 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 59:sc= 0.935 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 42 HIS : no HD1:sc= -0.177 X(o=-0.18,f=-0.017) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.0166 X(o=-0.017,f=0) USER MOD Single : A 57 ASN : amide:sc= 0.207 X(o=0.21,f=0) USER MOD ----------------------------------------------------------------- ATOM 179 N THR A 12 -8.543 6.578 -6.141 1.00 0.00 N ATOM 180 CA THR A 12 -8.631 6.112 -4.770 1.00 0.00 C ATOM 181 C THR A 12 -9.336 7.186 -3.939 1.00 0.00 C ATOM 182 O THR A 12 -8.990 8.371 -4.034 1.00 0.00 O ATOM 183 CB THR A 12 -7.232 5.763 -4.231 1.00 0.00 C ATOM 184 OG1 THR A 12 -6.466 5.058 -5.193 1.00 0.00 O ATOM 185 CG2 THR A 12 -7.335 4.880 -3.000 1.00 0.00 C ATOM 0 HA THR A 12 -9.217 5.195 -4.710 1.00 0.00 H new ATOM 0 HB THR A 12 -6.748 6.709 -3.989 1.00 0.00 H new ATOM 0 HG1 THR A 12 -6.657 5.412 -6.087 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.335 4.646 -2.636 1.00 0.00 H new ATOM 0 HG22 THR A 12 -7.891 5.403 -2.222 1.00 0.00 H new ATOM 0 HG23 THR A 12 -7.853 3.956 -3.257 1.00 0.00 H new ATOM 193 N ALA A 13 -10.335 6.769 -3.160 1.00 0.00 N ATOM 194 CA ALA A 13 -11.052 7.585 -2.193 1.00 0.00 C ATOM 195 C ALA A 13 -11.455 6.687 -1.015 1.00 0.00 C ATOM 196 O ALA A 13 -12.622 6.650 -0.623 1.00 0.00 O ATOM 197 CB ALA A 13 -12.255 8.251 -2.879 1.00 0.00 C ATOM 0 H ALA A 13 -10.678 5.809 -3.191 1.00 0.00 H new ATOM 0 HA ALA A 13 -10.428 8.390 -1.805 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -12.794 8.863 -2.155 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -11.905 8.880 -3.697 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -12.921 7.483 -3.272 1.00 0.00 H new ATOM 203 N PHE A 14 -10.506 5.903 -0.498 1.00 0.00 N ATOM 204 CA PHE A 14 -10.664 5.124 0.729 1.00 0.00 C ATOM 205 C PHE A 14 -10.524 6.067 1.937 1.00 0.00 C ATOM 206 O PHE A 14 -10.597 7.290 1.798 1.00 0.00 O ATOM 207 CB PHE A 14 -9.619 3.991 0.756 1.00 0.00 C ATOM 208 CG PHE A 14 -9.568 3.029 -0.426 1.00 0.00 C ATOM 209 CD1 PHE A 14 -10.721 2.419 -0.968 1.00 0.00 C ATOM 210 CD2 PHE A 14 -8.310 2.696 -0.960 1.00 0.00 C ATOM 211 CE1 PHE A 14 -10.607 1.511 -2.037 1.00 0.00 C ATOM 212 CE2 PHE A 14 -8.196 1.792 -2.026 1.00 0.00 C ATOM 213 CZ PHE A 14 -9.342 1.185 -2.559 1.00 0.00 C ATOM 0 H PHE A 14 -9.589 5.791 -0.930 1.00 0.00 H new ATOM 0 HA PHE A 14 -11.650 4.662 0.770 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.635 4.448 0.856 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.790 3.402 1.657 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -11.694 2.650 -0.560 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.419 3.143 -0.543 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -11.494 1.062 -2.458 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.224 1.563 -2.437 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.254 0.472 -3.365 1.00 0.00 H new ATOM 223 N THR A 15 -10.352 5.501 3.127 1.00 0.00 N ATOM 224 CA THR A 15 -10.254 6.198 4.401 1.00 0.00 C ATOM 225 C THR A 15 -9.197 5.468 5.215 1.00 0.00 C ATOM 226 O THR A 15 -9.004 4.263 5.019 1.00 0.00 O ATOM 227 CB THR A 15 -11.619 6.253 5.114 1.00 0.00 C ATOM 228 OG1 THR A 15 -11.528 6.432 6.505 1.00 0.00 O ATOM 229 CG2 THR A 15 -12.462 5.012 4.869 1.00 0.00 C ATOM 0 H THR A 15 -10.273 4.490 3.232 1.00 0.00 H new ATOM 0 HA THR A 15 -9.963 7.239 4.263 1.00 0.00 H new ATOM 0 HB THR A 15 -12.097 7.128 4.672 1.00 0.00 H new ATOM 0 HG1 THR A 15 -12.418 6.619 6.870 1.00 0.00 H new ATOM 0 HG21 THR A 15 -13.412 5.107 5.396 1.00 0.00 H new ATOM 0 HG22 THR A 15 -12.649 4.904 3.801 1.00 0.00 H new ATOM 0 HG23 THR A 15 -11.931 4.133 5.235 1.00 0.00 H new ATOM 237 N SER A 16 -8.611 6.138 6.207 1.00 0.00 N ATOM 238 CA SER A 16 -7.750 5.483 7.180 1.00 0.00 C ATOM 239 C SER A 16 -8.534 4.397 7.929 1.00 0.00 C ATOM 240 O SER A 16 -7.968 3.384 8.337 1.00 0.00 O ATOM 241 CB SER A 16 -7.095 6.514 8.112 1.00 0.00 C ATOM 242 OG SER A 16 -7.889 7.669 8.355 1.00 0.00 O ATOM 0 H SER A 16 -8.721 7.141 6.355 1.00 0.00 H new ATOM 0 HA SER A 16 -6.931 4.982 6.664 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.870 6.035 9.065 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.144 6.825 7.680 1.00 0.00 H new ATOM 0 HG SER A 16 -7.408 8.276 8.956 1.00 0.00 H new ATOM 248 N GLU A 17 -9.858 4.541 8.012 1.00 0.00 N ATOM 249 CA GLU A 17 -10.740 3.602 8.682 1.00 0.00 C ATOM 250 C GLU A 17 -10.904 2.297 7.900 1.00 0.00 C ATOM 251 O GLU A 17 -11.461 1.332 8.421 1.00 0.00 O ATOM 252 CB GLU A 17 -12.103 4.287 8.863 1.00 0.00 C ATOM 253 CG GLU A 17 -12.636 4.063 10.267 1.00 0.00 C ATOM 254 CD GLU A 17 -14.125 4.392 10.427 1.00 0.00 C ATOM 255 OE1 GLU A 17 -14.760 4.979 9.520 1.00 0.00 O ATOM 256 OE2 GLU A 17 -14.678 4.029 11.492 1.00 0.00 O ATOM 0 H GLU A 17 -10.352 5.335 7.603 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.304 3.332 9.644 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.006 5.356 8.672 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.812 3.896 8.133 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -12.472 3.022 10.545 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -12.062 4.673 10.964 1.00 0.00 H new ATOM 263 N GLN A 18 -10.437 2.255 6.651 1.00 0.00 N ATOM 264 CA GLN A 18 -10.461 1.078 5.796 1.00 0.00 C ATOM 265 C GLN A 18 -9.051 0.697 5.330 1.00 0.00 C ATOM 266 O GLN A 18 -8.815 -0.442 4.937 1.00 0.00 O ATOM 267 CB GLN A 18 -11.415 1.338 4.622 1.00 0.00 C ATOM 268 CG GLN A 18 -12.888 1.355 5.068 1.00 0.00 C ATOM 269 CD GLN A 18 -13.828 1.808 3.954 1.00 0.00 C ATOM 270 OE1 GLN A 18 -14.654 2.693 4.147 1.00 0.00 O ATOM 271 NE2 GLN A 18 -13.761 1.209 2.775 1.00 0.00 N ATOM 0 H GLN A 18 -10.020 3.067 6.197 1.00 0.00 H new ATOM 0 HA GLN A 18 -10.830 0.222 6.361 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -11.166 2.292 4.157 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -11.275 0.568 3.864 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -13.176 0.357 5.399 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -12.998 2.020 5.925 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -13.073 0.473 2.615 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -14.397 1.484 2.026 1.00 0.00 H new ATOM 280 N LEU A 19 -8.085 1.607 5.433 1.00 0.00 N ATOM 281 CA LEU A 19 -6.679 1.314 5.198 1.00 0.00 C ATOM 282 C LEU A 19 -6.047 0.571 6.378 1.00 0.00 C ATOM 283 O LEU A 19 -4.866 0.254 6.297 1.00 0.00 O ATOM 284 CB LEU A 19 -5.911 2.616 4.893 1.00 0.00 C ATOM 285 CG LEU A 19 -5.712 2.894 3.396 1.00 0.00 C ATOM 286 CD1 LEU A 19 -7.019 2.945 2.603 1.00 0.00 C ATOM 287 CD2 LEU A 19 -5.030 4.253 3.228 1.00 0.00 C ATOM 0 H LEU A 19 -8.262 2.579 5.685 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.614 0.654 4.333 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.448 3.454 5.338 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.935 2.570 5.375 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.113 2.069 3.010 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.801 3.145 1.554 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.535 1.989 2.690 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.654 3.737 2.999 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.885 4.459 2.167 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.656 5.031 3.666 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.063 4.239 3.731 1.00 0.00 H new ATOM 299 N LEU A 20 -6.757 0.322 7.489 1.00 0.00 N ATOM 300 CA LEU A 20 -6.150 -0.292 8.667 1.00 0.00 C ATOM 301 C LEU A 20 -5.702 -1.708 8.319 1.00 0.00 C ATOM 302 O LEU A 20 -4.532 -2.038 8.474 1.00 0.00 O ATOM 303 CB LEU A 20 -7.136 -0.248 9.851 1.00 0.00 C ATOM 304 CG LEU A 20 -6.896 0.991 10.739 1.00 0.00 C ATOM 305 CD1 LEU A 20 -8.134 1.336 11.568 1.00 0.00 C ATOM 306 CD2 LEU A 20 -5.690 0.787 11.667 1.00 0.00 C ATOM 0 H LEU A 20 -7.749 0.538 7.591 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.266 0.265 8.977 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -8.159 -0.235 9.474 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -7.029 -1.153 10.450 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.685 1.824 10.069 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.928 2.213 12.181 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.971 1.547 10.902 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -8.386 0.494 12.213 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.547 1.677 12.279 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.869 -0.073 12.313 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.796 0.611 11.069 1.00 0.00 H new ATOM 318 N GLU A 21 -6.611 -2.509 7.765 1.00 0.00 N ATOM 319 CA GLU A 21 -6.342 -3.872 7.308 1.00 0.00 C ATOM 320 C GLU A 21 -5.331 -3.867 6.157 1.00 0.00 C ATOM 321 O GLU A 21 -4.499 -4.763 6.022 1.00 0.00 O ATOM 322 CB GLU A 21 -7.668 -4.468 6.834 1.00 0.00 C ATOM 323 CG GLU A 21 -8.581 -4.817 8.019 1.00 0.00 C ATOM 324 CD GLU A 21 -8.399 -6.256 8.537 1.00 0.00 C ATOM 325 OE1 GLU A 21 -7.808 -7.125 7.853 1.00 0.00 O ATOM 326 OE2 GLU A 21 -8.817 -6.525 9.687 1.00 0.00 O ATOM 0 H GLU A 21 -7.578 -2.221 7.618 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.918 -4.463 8.120 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -8.174 -3.759 6.179 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.476 -5.364 6.245 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.387 -4.120 8.834 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.620 -4.676 7.720 1.00 0.00 H new ATOM 333 N LEU A 22 -5.426 -2.842 5.311 1.00 0.00 N ATOM 334 CA LEU A 22 -4.668 -2.695 4.080 1.00 0.00 C ATOM 335 C LEU A 22 -3.191 -2.512 4.415 1.00 0.00 C ATOM 336 O LEU A 22 -2.343 -3.219 3.871 1.00 0.00 O ATOM 337 CB LEU A 22 -5.286 -1.515 3.318 1.00 0.00 C ATOM 338 CG LEU A 22 -4.984 -1.346 1.816 1.00 0.00 C ATOM 339 CD1 LEU A 22 -4.816 -2.639 1.016 1.00 0.00 C ATOM 340 CD2 LEU A 22 -6.176 -0.581 1.229 1.00 0.00 C ATOM 0 H LEU A 22 -6.061 -2.061 5.476 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.717 -3.577 3.442 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.368 -1.584 3.429 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.972 -0.600 3.820 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.022 -0.838 1.740 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.607 -2.398 -0.026 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.988 -3.217 1.428 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.733 -3.226 1.076 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.021 -0.429 0.161 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.089 -1.155 1.385 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.267 0.386 1.723 1.00 0.00 H new ATOM 352 N GLU A 23 -2.878 -1.611 5.348 1.00 0.00 N ATOM 353 CA GLU A 23 -1.531 -1.459 5.869 1.00 0.00 C ATOM 354 C GLU A 23 -1.130 -2.625 6.773 1.00 0.00 C ATOM 355 O GLU A 23 0.056 -2.958 6.813 1.00 0.00 O ATOM 356 CB GLU A 23 -1.398 -0.161 6.665 1.00 0.00 C ATOM 357 CG GLU A 23 -1.427 1.104 5.799 1.00 0.00 C ATOM 358 CD GLU A 23 -0.526 2.172 6.423 1.00 0.00 C ATOM 359 OE1 GLU A 23 -0.685 2.501 7.623 1.00 0.00 O ATOM 360 OE2 GLU A 23 0.435 2.617 5.750 1.00 0.00 O ATOM 0 H GLU A 23 -3.556 -0.969 5.759 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.867 -1.438 5.005 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.206 -0.109 7.394 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.464 -0.184 7.226 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.089 0.873 4.789 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.448 1.477 5.716 1.00 0.00 H new ATOM 367 N LYS A 24 -2.062 -3.221 7.526 1.00 0.00 N ATOM 368 CA LYS A 24 -1.780 -4.331 8.435 1.00 0.00 C ATOM 369 C LYS A 24 -1.128 -5.471 7.665 1.00 0.00 C ATOM 370 O LYS A 24 -0.042 -5.904 8.054 1.00 0.00 O ATOM 371 CB LYS A 24 -3.065 -4.755 9.176 1.00 0.00 C ATOM 372 CG LYS A 24 -3.069 -6.212 9.659 1.00 0.00 C ATOM 373 CD LYS A 24 -4.230 -6.543 10.605 1.00 0.00 C ATOM 374 CE LYS A 24 -3.865 -6.283 12.069 1.00 0.00 C ATOM 375 NZ LYS A 24 -3.037 -7.369 12.640 1.00 0.00 N ATOM 0 H LYS A 24 -3.043 -2.941 7.519 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.072 -4.017 9.202 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.207 -4.100 10.036 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.918 -4.602 8.515 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.117 -6.873 8.793 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.127 -6.420 10.167 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.100 -5.944 10.336 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.512 -7.588 10.481 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.326 -5.339 12.145 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.777 -6.177 12.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.814 -7.151 13.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.560 -8.266 12.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.154 -7.454 12.097 1.00 0.00 H new ATOM 389 N GLU A 25 -1.762 -5.931 6.588 1.00 0.00 N ATOM 390 CA GLU A 25 -1.257 -7.023 5.763 1.00 0.00 C ATOM 391 C GLU A 25 0.097 -6.636 5.163 1.00 0.00 C ATOM 392 O GLU A 25 1.051 -7.414 5.210 1.00 0.00 O ATOM 393 CB GLU A 25 -2.297 -7.343 4.673 1.00 0.00 C ATOM 394 CG GLU A 25 -2.801 -8.785 4.746 1.00 0.00 C ATOM 395 CD GLU A 25 -1.776 -9.775 4.195 1.00 0.00 C ATOM 396 OE1 GLU A 25 -1.676 -9.901 2.960 1.00 0.00 O ATOM 397 OE2 GLU A 25 -1.066 -10.417 5.003 1.00 0.00 O ATOM 0 H GLU A 25 -2.650 -5.551 6.261 1.00 0.00 H new ATOM 0 HA GLU A 25 -1.103 -7.918 6.365 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -3.142 -6.661 4.771 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -1.856 -7.165 3.692 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.030 -9.038 5.781 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -3.730 -8.874 4.183 1.00 0.00 H new ATOM 404 N PHE A 26 0.216 -5.398 4.669 1.00 0.00 N ATOM 405 CA PHE A 26 1.470 -4.901 4.120 1.00 0.00 C ATOM 406 C PHE A 26 2.578 -4.783 5.174 1.00 0.00 C ATOM 407 O PHE A 26 3.734 -4.555 4.804 1.00 0.00 O ATOM 408 CB PHE A 26 1.266 -3.574 3.366 1.00 0.00 C ATOM 409 CG PHE A 26 1.670 -3.654 1.903 1.00 0.00 C ATOM 410 CD1 PHE A 26 3.013 -3.480 1.511 1.00 0.00 C ATOM 411 CD2 PHE A 26 0.698 -3.953 0.930 1.00 0.00 C ATOM 412 CE1 PHE A 26 3.368 -3.575 0.153 1.00 0.00 C ATOM 413 CE2 PHE A 26 1.057 -4.061 -0.425 1.00 0.00 C ATOM 414 CZ PHE A 26 2.392 -3.865 -0.814 1.00 0.00 C ATOM 0 H PHE A 26 -0.549 -4.724 4.641 1.00 0.00 H new ATOM 0 HA PHE A 26 1.809 -5.648 3.402 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.218 -3.282 3.432 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.846 -2.792 3.855 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.770 -3.274 2.254 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.330 -4.100 1.226 1.00 0.00 H new ATOM 0 HE1 PHE A 26 4.395 -3.424 -0.147 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.307 -4.294 -1.166 1.00 0.00 H new ATOM 0 HZ PHE A 26 2.668 -3.937 -1.856 1.00 0.00 H new ATOM 424 N HIS A 27 2.282 -4.906 6.470 1.00 0.00 N ATOM 425 CA HIS A 27 3.306 -4.933 7.506 1.00 0.00 C ATOM 426 C HIS A 27 3.864 -6.349 7.646 1.00 0.00 C ATOM 427 O HIS A 27 5.061 -6.498 7.894 1.00 0.00 O ATOM 428 CB HIS A 27 2.737 -4.426 8.843 1.00 0.00 C ATOM 429 CG HIS A 27 3.730 -3.770 9.780 1.00 0.00 C ATOM 430 ND1 HIS A 27 3.438 -3.292 11.040 1.00 0.00 N ATOM 431 CD2 HIS A 27 5.046 -3.468 9.533 1.00 0.00 C ATOM 432 CE1 HIS A 27 4.540 -2.707 11.531 1.00 0.00 C ATOM 433 NE2 HIS A 27 5.546 -2.770 10.638 1.00 0.00 N ATOM 0 H HIS A 27 1.329 -4.989 6.825 1.00 0.00 H new ATOM 0 HA HIS A 27 4.120 -4.267 7.219 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.942 -3.711 8.629 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.278 -5.267 9.362 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.599 -3.724 8.641 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.611 -2.249 12.507 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.485 -2.386 10.746 1.00 0.00 H new ATOM 441 N CYS A 28 3.030 -7.380 7.460 1.00 0.00 N ATOM 442 CA CYS A 28 3.424 -8.773 7.585 1.00 0.00 C ATOM 443 C CYS A 28 4.349 -9.148 6.434 1.00 0.00 C ATOM 444 O CYS A 28 5.296 -9.914 6.613 1.00 0.00 O ATOM 445 CB CYS A 28 2.167 -9.654 7.534 1.00 0.00 C ATOM 446 SG CYS A 28 1.017 -9.224 8.867 1.00 0.00 S ATOM 0 H CYS A 28 2.047 -7.258 7.214 1.00 0.00 H new ATOM 0 HA CYS A 28 3.945 -8.923 8.530 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.673 -9.533 6.570 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.450 -10.703 7.618 1.00 0.00 H new ATOM 0 HG CYS A 28 0.563 -8.021 8.677 1.00 0.00 H new ATOM 452 N LYS A 29 4.058 -8.647 5.232 1.00 0.00 N ATOM 453 CA LYS A 29 4.698 -9.079 4.000 1.00 0.00 C ATOM 454 C LYS A 29 4.553 -7.997 2.945 1.00 0.00 C ATOM 455 O LYS A 29 3.693 -7.126 3.077 1.00 0.00 O ATOM 456 CB LYS A 29 4.099 -10.435 3.585 1.00 0.00 C ATOM 457 CG LYS A 29 2.563 -10.531 3.618 1.00 0.00 C ATOM 458 CD LYS A 29 1.854 -9.800 2.469 1.00 0.00 C ATOM 459 CE LYS A 29 0.797 -10.712 1.857 1.00 0.00 C ATOM 460 NZ LYS A 29 1.397 -11.800 1.065 1.00 0.00 N ATOM 0 H LYS A 29 3.359 -7.918 5.091 1.00 0.00 H new ATOM 0 HA LYS A 29 5.769 -9.228 4.136 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.436 -10.665 2.574 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.506 -11.206 4.240 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.277 -11.582 3.594 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.207 -10.125 4.565 1.00 0.00 H new ATOM 0 HD2 LYS A 29 1.390 -8.885 2.838 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.579 -9.506 1.710 1.00 0.00 H new ATOM 0 HE2 LYS A 29 0.182 -11.138 2.650 1.00 0.00 H new ATOM 0 HE3 LYS A 29 0.135 -10.124 1.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 0.860 -12.677 1.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 1.372 -11.549 0.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.383 -11.942 1.362 1.00 0.00 H new ATOM 474 N LYS A 30 5.378 -8.039 1.894 1.00 0.00 N ATOM 475 CA LYS A 30 5.580 -6.886 1.011 1.00 0.00 C ATOM 476 C LYS A 30 4.995 -7.055 -0.395 1.00 0.00 C ATOM 477 O LYS A 30 5.233 -6.202 -1.253 1.00 0.00 O ATOM 478 CB LYS A 30 7.078 -6.512 1.016 1.00 0.00 C ATOM 479 CG LYS A 30 7.283 -4.995 0.877 1.00 0.00 C ATOM 480 CD LYS A 30 7.916 -4.544 -0.447 1.00 0.00 C ATOM 481 CE LYS A 30 7.548 -3.089 -0.777 1.00 0.00 C ATOM 482 NZ LYS A 30 7.855 -2.149 0.323 1.00 0.00 N ATOM 0 H LYS A 30 5.919 -8.863 1.633 1.00 0.00 H new ATOM 0 HA LYS A 30 5.005 -6.050 1.410 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.537 -6.858 1.942 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.584 -7.025 0.198 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.317 -4.502 0.987 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.912 -4.652 1.698 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.000 -4.642 -0.386 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.582 -5.197 -1.253 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.086 -2.779 -1.673 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.484 -3.033 -1.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.713 -1.172 -0.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.225 -2.339 1.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.844 -2.274 0.621 1.00 0.00 H new ATOM 496 N TYR A 31 4.261 -8.133 -0.655 1.00 0.00 N ATOM 497 CA TYR A 31 3.597 -8.396 -1.922 1.00 0.00 C ATOM 498 C TYR A 31 2.246 -9.037 -1.619 1.00 0.00 C ATOM 499 O TYR A 31 2.192 -10.023 -0.883 1.00 0.00 O ATOM 500 CB TYR A 31 4.491 -9.300 -2.787 1.00 0.00 C ATOM 501 CG TYR A 31 5.062 -10.509 -2.066 1.00 0.00 C ATOM 502 CD1 TYR A 31 6.300 -10.417 -1.396 1.00 0.00 C ATOM 503 CD2 TYR A 31 4.331 -11.712 -2.027 1.00 0.00 C ATOM 504 CE1 TYR A 31 6.818 -11.536 -0.721 1.00 0.00 C ATOM 505 CE2 TYR A 31 4.835 -12.828 -1.343 1.00 0.00 C ATOM 506 CZ TYR A 31 6.090 -12.747 -0.704 1.00 0.00 C ATOM 507 OH TYR A 31 6.581 -13.841 -0.071 1.00 0.00 O ATOM 0 H TYR A 31 4.109 -8.869 0.034 1.00 0.00 H new ATOM 0 HA TYR A 31 3.428 -7.478 -2.485 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.913 -9.645 -3.644 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.316 -8.704 -3.178 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.850 -9.487 -1.402 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.376 -11.776 -2.527 1.00 0.00 H new ATOM 0 HE1 TYR A 31 7.771 -11.470 -0.216 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.265 -13.745 -1.306 1.00 0.00 H new ATOM 0 HH TYR A 31 5.947 -14.583 -0.160 1.00 0.00 H new ATOM 517 N LEU A 32 1.149 -8.503 -2.163 1.00 0.00 N ATOM 518 CA LEU A 32 -0.176 -9.102 -2.009 1.00 0.00 C ATOM 519 C LEU A 32 -0.399 -10.106 -3.135 1.00 0.00 C ATOM 520 O LEU A 32 -0.706 -9.709 -4.264 1.00 0.00 O ATOM 521 CB LEU A 32 -1.291 -8.037 -1.913 1.00 0.00 C ATOM 522 CG LEU A 32 -1.947 -8.063 -0.518 1.00 0.00 C ATOM 523 CD1 LEU A 32 -0.976 -7.589 0.566 1.00 0.00 C ATOM 524 CD2 LEU A 32 -3.209 -7.204 -0.464 1.00 0.00 C ATOM 0 H LEU A 32 1.156 -7.648 -2.719 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.222 -9.637 -1.060 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.875 -7.048 -2.107 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.044 -8.221 -2.679 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.220 -9.101 -0.330 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.471 -7.620 1.537 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.103 -8.241 0.583 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.662 -6.568 0.351 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.639 -7.251 0.537 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.956 -6.171 -0.702 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.934 -7.576 -1.188 1.00 0.00 H new ATOM 536 N SER A 33 -0.192 -11.381 -2.812 1.00 0.00 N ATOM 537 CA SER A 33 -0.527 -12.550 -3.617 1.00 0.00 C ATOM 538 C SER A 33 -2.049 -12.696 -3.778 1.00 0.00 C ATOM 539 O SER A 33 -2.801 -11.878 -3.257 1.00 0.00 O ATOM 540 CB SER A 33 0.065 -13.800 -2.957 1.00 0.00 C ATOM 541 OG SER A 33 1.327 -13.549 -2.359 1.00 0.00 O ATOM 0 H SER A 33 0.241 -11.640 -1.926 1.00 0.00 H new ATOM 0 HA SER A 33 -0.103 -12.426 -4.613 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.626 -14.170 -2.199 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.170 -14.587 -3.704 1.00 0.00 H new ATOM 0 HG SER A 33 1.665 -14.373 -1.950 1.00 0.00 H new ATOM 547 N LEU A 34 -2.525 -13.729 -4.479 1.00 0.00 N ATOM 548 CA LEU A 34 -3.919 -13.796 -4.914 1.00 0.00 C ATOM 549 C LEU A 34 -4.893 -13.849 -3.734 1.00 0.00 C ATOM 550 O LEU A 34 -5.729 -12.957 -3.628 1.00 0.00 O ATOM 551 CB LEU A 34 -4.142 -14.949 -5.914 1.00 0.00 C ATOM 552 CG LEU A 34 -4.879 -14.530 -7.201 1.00 0.00 C ATOM 553 CD1 LEU A 34 -6.233 -13.856 -6.959 1.00 0.00 C ATOM 554 CD2 LEU A 34 -3.997 -13.626 -8.072 1.00 0.00 C ATOM 0 H LEU A 34 -1.961 -14.532 -4.757 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.137 -12.868 -5.443 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.175 -15.374 -6.183 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.711 -15.738 -5.422 1.00 0.00 H new ATOM 0 HG LEU A 34 -5.087 -15.463 -7.725 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -6.685 -13.593 -7.916 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.890 -14.541 -6.424 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.089 -12.953 -6.365 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -4.542 -13.345 -8.973 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.733 -12.728 -7.513 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.089 -14.161 -8.349 1.00 0.00 H new ATOM 566 N THR A 35 -4.764 -14.831 -2.830 1.00 0.00 N ATOM 567 CA THR A 35 -5.683 -14.941 -1.690 1.00 0.00 C ATOM 568 C THR A 35 -5.539 -13.721 -0.766 1.00 0.00 C ATOM 569 O THR A 35 -6.479 -13.285 -0.099 1.00 0.00 O ATOM 570 CB THR A 35 -5.485 -16.277 -0.945 1.00 0.00 C ATOM 571 OG1 THR A 35 -6.663 -16.578 -0.226 1.00 0.00 O ATOM 572 CG2 THR A 35 -4.278 -16.283 0.003 1.00 0.00 C ATOM 0 H THR A 35 -4.042 -15.551 -2.865 1.00 0.00 H new ATOM 0 HA THR A 35 -6.708 -14.944 -2.062 1.00 0.00 H new ATOM 0 HB THR A 35 -5.279 -17.037 -1.699 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.548 -17.427 0.250 1.00 0.00 H new ATOM 0 HG21 THR A 35 -4.203 -17.255 0.491 1.00 0.00 H new ATOM 0 HG22 THR A 35 -3.368 -16.091 -0.565 1.00 0.00 H new ATOM 0 HG23 THR A 35 -4.404 -15.507 0.758 1.00 0.00 H new ATOM 580 N GLU A 36 -4.343 -13.135 -0.754 1.00 0.00 N ATOM 581 CA GLU A 36 -3.986 -12.016 0.090 1.00 0.00 C ATOM 582 C GLU A 36 -4.754 -10.786 -0.419 1.00 0.00 C ATOM 583 O GLU A 36 -5.182 -9.931 0.350 1.00 0.00 O ATOM 584 CB GLU A 36 -2.466 -11.807 0.057 1.00 0.00 C ATOM 585 CG GLU A 36 -1.625 -13.089 0.175 1.00 0.00 C ATOM 586 CD GLU A 36 -1.487 -13.660 1.587 1.00 0.00 C ATOM 587 OE1 GLU A 36 -2.486 -14.095 2.190 1.00 0.00 O ATOM 588 OE2 GLU A 36 -0.329 -13.767 2.065 1.00 0.00 O ATOM 0 H GLU A 36 -3.577 -13.442 -1.354 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.257 -12.197 1.130 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -2.205 -11.305 -0.875 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -2.190 -11.135 0.870 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -2.067 -13.853 -0.465 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.628 -12.885 -0.214 1.00 0.00 H new ATOM 595 N ARG A 37 -4.990 -10.712 -1.734 1.00 0.00 N ATOM 596 CA ARG A 37 -5.724 -9.653 -2.416 1.00 0.00 C ATOM 597 C ARG A 37 -7.240 -9.767 -2.209 1.00 0.00 C ATOM 598 O ARG A 37 -7.946 -8.782 -2.439 1.00 0.00 O ATOM 599 CB ARG A 37 -5.299 -9.681 -3.901 1.00 0.00 C ATOM 600 CG ARG A 37 -5.292 -8.324 -4.618 1.00 0.00 C ATOM 601 CD ARG A 37 -6.590 -8.000 -5.358 1.00 0.00 C ATOM 602 NE ARG A 37 -6.912 -8.971 -6.418 1.00 0.00 N ATOM 603 CZ ARG A 37 -8.150 -9.332 -6.788 1.00 0.00 C ATOM 604 NH1 ARG A 37 -9.221 -8.790 -6.210 1.00 0.00 N ATOM 605 NH2 ARG A 37 -8.316 -10.207 -7.767 1.00 0.00 N ATOM 0 H ARG A 37 -4.655 -11.428 -2.379 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.475 -8.681 -1.990 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.299 -10.110 -3.965 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -5.969 -10.352 -4.439 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -5.099 -7.540 -3.886 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -4.467 -8.306 -5.330 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -7.411 -7.969 -4.642 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.512 -7.005 -5.797 1.00 0.00 H new ATOM 0 HE ARG A 37 -6.131 -9.404 -6.910 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -9.106 -8.091 -5.476 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -10.156 -9.074 -6.501 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -7.504 -10.605 -8.238 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -9.256 -10.483 -8.050 1.00 0.00 H new ATOM 619 N SER A 38 -7.747 -10.914 -1.761 1.00 0.00 N ATOM 620 CA SER A 38 -9.142 -11.089 -1.366 1.00 0.00 C ATOM 621 C SER A 38 -9.385 -10.717 0.105 1.00 0.00 C ATOM 622 O SER A 38 -10.543 -10.578 0.498 1.00 0.00 O ATOM 623 CB SER A 38 -9.611 -12.528 -1.665 1.00 0.00 C ATOM 624 OG SER A 38 -8.555 -13.456 -1.802 1.00 0.00 O ATOM 0 H SER A 38 -7.189 -11.762 -1.661 1.00 0.00 H new ATOM 0 HA SER A 38 -9.738 -10.399 -1.962 1.00 0.00 H new ATOM 0 HB2 SER A 38 -10.271 -12.859 -0.863 1.00 0.00 H new ATOM 0 HB3 SER A 38 -10.200 -12.525 -2.582 1.00 0.00 H new ATOM 0 HG SER A 38 -8.026 -13.473 -0.977 1.00 0.00 H new ATOM 630 N GLN A 39 -8.342 -10.554 0.932 1.00 0.00 N ATOM 631 CA GLN A 39 -8.489 -10.386 2.379 1.00 0.00 C ATOM 632 C GLN A 39 -9.277 -9.119 2.696 1.00 0.00 C ATOM 633 O GLN A 39 -10.405 -9.186 3.187 1.00 0.00 O ATOM 634 CB GLN A 39 -7.113 -10.398 3.066 1.00 0.00 C ATOM 635 CG GLN A 39 -6.585 -11.831 3.270 1.00 0.00 C ATOM 636 CD GLN A 39 -6.786 -12.324 4.712 1.00 0.00 C ATOM 637 OE1 GLN A 39 -7.747 -11.957 5.387 1.00 0.00 O ATOM 638 NE2 GLN A 39 -5.917 -13.177 5.225 1.00 0.00 N ATOM 0 H GLN A 39 -7.373 -10.535 0.613 1.00 0.00 H new ATOM 0 HA GLN A 39 -9.057 -11.227 2.776 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.402 -9.831 2.465 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -7.185 -9.897 4.031 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -7.095 -12.506 2.583 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -5.524 -11.865 3.021 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -5.118 -13.486 4.671 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -6.045 -13.527 6.175 1.00 0.00 H new ATOM 647 N ILE A 40 -8.692 -7.962 2.388 1.00 0.00 N ATOM 648 CA ILE A 40 -9.240 -6.652 2.728 1.00 0.00 C ATOM 649 C ILE A 40 -10.577 -6.435 2.004 1.00 0.00 C ATOM 650 O ILE A 40 -11.521 -5.869 2.567 1.00 0.00 O ATOM 651 CB ILE A 40 -8.160 -5.603 2.378 1.00 0.00 C ATOM 652 CG1 ILE A 40 -6.998 -5.682 3.398 1.00 0.00 C ATOM 653 CG2 ILE A 40 -8.685 -4.164 2.320 1.00 0.00 C ATOM 654 CD1 ILE A 40 -5.674 -6.167 2.807 1.00 0.00 C ATOM 0 H ILE A 40 -7.806 -7.909 1.885 1.00 0.00 H new ATOM 0 HA ILE A 40 -9.472 -6.564 3.789 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.816 -5.851 1.374 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.847 -4.695 3.836 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -7.287 -6.350 4.209 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -7.867 -3.488 2.069 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -9.463 -4.091 1.560 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -9.099 -3.888 3.290 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.914 -6.193 3.588 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -5.804 -7.168 2.395 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.358 -5.487 2.016 1.00 0.00 H new ATOM 666 N ALA A 41 -10.675 -6.923 0.763 1.00 0.00 N ATOM 667 CA ALA A 41 -11.880 -6.842 -0.044 1.00 0.00 C ATOM 668 C ALA A 41 -13.095 -7.494 0.616 1.00 0.00 C ATOM 669 O ALA A 41 -14.210 -7.003 0.414 1.00 0.00 O ATOM 670 CB ALA A 41 -11.615 -7.472 -1.409 1.00 0.00 C ATOM 0 H ALA A 41 -9.902 -7.392 0.290 1.00 0.00 H new ATOM 0 HA ALA A 41 -12.126 -5.786 -0.154 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -12.517 -7.413 -2.018 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -10.806 -6.937 -1.906 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -11.332 -8.517 -1.279 1.00 0.00 H new ATOM 676 N HIS A 42 -12.905 -8.555 1.402 1.00 0.00 N ATOM 677 CA HIS A 42 -14.010 -9.260 2.035 1.00 0.00 C ATOM 678 C HIS A 42 -14.057 -8.989 3.545 1.00 0.00 C ATOM 679 O HIS A 42 -14.959 -9.476 4.225 1.00 0.00 O ATOM 680 CB HIS A 42 -13.914 -10.750 1.669 1.00 0.00 C ATOM 681 CG HIS A 42 -15.215 -11.494 1.816 1.00 0.00 C ATOM 682 ND1 HIS A 42 -15.389 -12.732 2.393 1.00 0.00 N ATOM 683 CD2 HIS A 42 -16.428 -11.091 1.335 1.00 0.00 C ATOM 684 CE1 HIS A 42 -16.679 -13.074 2.268 1.00 0.00 C ATOM 685 NE2 HIS A 42 -17.350 -12.105 1.615 1.00 0.00 N ATOM 0 H HIS A 42 -11.986 -8.944 1.614 1.00 0.00 H new ATOM 0 HA HIS A 42 -14.964 -8.888 1.660 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -13.568 -10.841 0.639 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -13.162 -11.223 2.301 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -16.637 -10.159 0.830 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -17.116 -13.991 2.636 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -18.340 -12.110 1.372 1.00 0.00 H new ATOM 693 N ALA A 43 -13.135 -8.177 4.078 1.00 0.00 N ATOM 694 CA ALA A 43 -13.054 -7.863 5.490 1.00 0.00 C ATOM 695 C ALA A 43 -13.849 -6.603 5.791 1.00 0.00 C ATOM 696 O ALA A 43 -14.423 -6.500 6.878 1.00 0.00 O ATOM 697 CB ALA A 43 -11.591 -7.631 5.870 1.00 0.00 C ATOM 0 H ALA A 43 -12.416 -7.717 3.520 1.00 0.00 H new ATOM 0 HA ALA A 43 -13.465 -8.694 6.064 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -11.524 -7.394 6.932 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -11.014 -8.532 5.662 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -11.191 -6.801 5.287 1.00 0.00 H new ATOM 703 N LEU A 44 -13.833 -5.623 4.874 1.00 0.00 N ATOM 704 CA LEU A 44 -14.255 -4.275 5.224 1.00 0.00 C ATOM 705 C LEU A 44 -15.449 -3.794 4.405 1.00 0.00 C ATOM 706 O LEU A 44 -16.581 -3.933 4.861 1.00 0.00 O ATOM 707 CB LEU A 44 -13.061 -3.309 5.087 1.00 0.00 C ATOM 708 CG LEU A 44 -11.990 -3.422 6.184 1.00 0.00 C ATOM 709 CD1 LEU A 44 -10.777 -2.617 5.713 1.00 0.00 C ATOM 710 CD2 LEU A 44 -12.482 -2.862 7.522 1.00 0.00 C ATOM 0 H LEU A 44 -13.537 -5.743 3.905 1.00 0.00 H new ATOM 0 HA LEU A 44 -14.592 -4.293 6.260 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -12.586 -3.480 4.121 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -13.441 -2.288 5.079 1.00 0.00 H new ATOM 0 HG LEU A 44 -11.745 -4.472 6.345 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.990 -2.671 6.465 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.409 -3.029 4.773 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -11.066 -1.577 5.564 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.695 -2.961 8.269 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -12.739 -1.809 7.403 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -13.363 -3.416 7.847 1.00 0.00 H new ATOM 722 N LYS A 45 -15.183 -3.207 3.229 1.00 0.00 N ATOM 723 CA LYS A 45 -16.112 -2.425 2.392 1.00 0.00 C ATOM 724 C LYS A 45 -15.440 -1.775 1.175 1.00 0.00 C ATOM 725 O LYS A 45 -16.027 -0.880 0.558 1.00 0.00 O ATOM 726 CB LYS A 45 -17.017 -1.466 3.184 1.00 0.00 C ATOM 727 CG LYS A 45 -16.204 -0.516 4.033 1.00 0.00 C ATOM 728 CD LYS A 45 -16.425 -0.682 5.543 1.00 0.00 C ATOM 729 CE LYS A 45 -16.384 0.672 6.248 1.00 0.00 C ATOM 730 NZ LYS A 45 -16.746 0.566 7.673 1.00 0.00 N ATOM 0 H LYS A 45 -14.256 -3.268 2.808 1.00 0.00 H new ATOM 0 HA LYS A 45 -16.798 -3.164 1.978 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -17.640 -0.897 2.493 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -17.690 -2.041 3.821 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -15.147 -0.663 3.813 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -16.449 0.508 3.751 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -17.386 -1.163 5.724 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -15.658 -1.337 5.958 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -15.384 1.096 6.159 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -17.068 1.360 5.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -16.705 1.508 8.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -17.710 0.185 7.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -16.079 -0.070 8.154 1.00 0.00 H new ATOM 744 N LEU A 46 -14.199 -2.147 0.841 1.00 0.00 N ATOM 745 CA LEU A 46 -13.517 -1.604 -0.338 1.00 0.00 C ATOM 746 C LEU A 46 -14.166 -2.185 -1.600 1.00 0.00 C ATOM 747 O LEU A 46 -15.061 -3.031 -1.524 1.00 0.00 O ATOM 748 CB LEU A 46 -12.002 -1.904 -0.308 1.00 0.00 C ATOM 749 CG LEU A 46 -11.211 -1.035 0.686 1.00 0.00 C ATOM 750 CD1 LEU A 46 -11.378 -1.539 2.116 1.00 0.00 C ATOM 751 CD2 LEU A 46 -9.721 -1.037 0.346 1.00 0.00 C ATOM 0 H LEU A 46 -13.647 -2.822 1.371 1.00 0.00 H new ATOM 0 HA LEU A 46 -13.623 -0.519 -0.339 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -11.855 -2.954 -0.054 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -11.593 -1.758 -1.308 1.00 0.00 H new ATOM 0 HG LEU A 46 -11.608 -0.023 0.608 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -10.807 -0.905 2.794 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -12.432 -1.509 2.392 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.014 -2.564 2.185 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.183 -0.416 1.063 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -9.339 -2.057 0.391 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.577 -0.640 -0.659 1.00 0.00 H new ATOM 763 N SER A 47 -13.691 -1.781 -2.776 1.00 0.00 N ATOM 764 CA SER A 47 -14.152 -2.268 -4.067 1.00 0.00 C ATOM 765 C SER A 47 -12.958 -2.802 -4.852 1.00 0.00 C ATOM 766 O SER A 47 -12.001 -2.063 -5.093 1.00 0.00 O ATOM 767 CB SER A 47 -14.859 -1.132 -4.803 1.00 0.00 C ATOM 768 OG SER A 47 -15.901 -0.569 -4.010 1.00 0.00 O ATOM 0 H SER A 47 -12.951 -1.083 -2.855 1.00 0.00 H new ATOM 0 HA SER A 47 -14.865 -3.084 -3.945 1.00 0.00 H new ATOM 0 HB2 SER A 47 -14.136 -0.358 -5.060 1.00 0.00 H new ATOM 0 HB3 SER A 47 -15.273 -1.505 -5.740 1.00 0.00 H new ATOM 0 HG SER A 47 -16.334 0.157 -4.506 1.00 0.00 H new ATOM 774 N GLU A 48 -12.997 -4.077 -5.235 1.00 0.00 N ATOM 775 CA GLU A 48 -11.846 -4.865 -5.659 1.00 0.00 C ATOM 776 C GLU A 48 -11.085 -4.228 -6.820 1.00 0.00 C ATOM 777 O GLU A 48 -9.852 -4.276 -6.855 1.00 0.00 O ATOM 778 CB GLU A 48 -12.301 -6.266 -6.086 1.00 0.00 C ATOM 779 CG GLU A 48 -12.748 -7.167 -4.932 1.00 0.00 C ATOM 780 CD GLU A 48 -12.880 -8.621 -5.381 1.00 0.00 C ATOM 781 OE1 GLU A 48 -11.968 -9.128 -6.083 1.00 0.00 O ATOM 782 OE2 GLU A 48 -13.861 -9.295 -5.013 1.00 0.00 O ATOM 0 H GLU A 48 -13.867 -4.609 -5.259 1.00 0.00 H new ATOM 0 HA GLU A 48 -11.173 -4.915 -4.803 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -13.125 -6.167 -6.793 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -11.483 -6.754 -6.616 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -12.028 -7.100 -4.116 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -13.704 -6.816 -4.543 1.00 0.00 H new ATOM 789 N VAL A 49 -11.796 -3.646 -7.786 1.00 0.00 N ATOM 790 CA VAL A 49 -11.175 -2.995 -8.933 1.00 0.00 C ATOM 791 C VAL A 49 -10.277 -1.848 -8.455 1.00 0.00 C ATOM 792 O VAL A 49 -9.161 -1.709 -8.956 1.00 0.00 O ATOM 793 CB VAL A 49 -12.265 -2.551 -9.931 1.00 0.00 C ATOM 794 CG1 VAL A 49 -11.696 -1.706 -11.076 1.00 0.00 C ATOM 795 CG2 VAL A 49 -12.938 -3.789 -10.546 1.00 0.00 C ATOM 0 H VAL A 49 -12.815 -3.614 -7.793 1.00 0.00 H new ATOM 0 HA VAL A 49 -10.529 -3.692 -9.467 1.00 0.00 H new ATOM 0 HB VAL A 49 -12.979 -1.946 -9.372 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -12.502 -1.418 -11.751 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -11.227 -0.810 -10.669 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -10.954 -2.287 -11.623 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -13.707 -3.473 -11.250 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -12.191 -4.387 -11.068 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -13.393 -4.386 -9.756 1.00 0.00 H new ATOM 805 N GLN A 50 -10.737 -1.065 -7.476 1.00 0.00 N ATOM 806 CA GLN A 50 -9.994 0.026 -6.864 1.00 0.00 C ATOM 807 C GLN A 50 -8.810 -0.524 -6.060 1.00 0.00 C ATOM 808 O GLN A 50 -7.713 0.032 -6.112 1.00 0.00 O ATOM 809 CB GLN A 50 -10.948 0.855 -5.975 1.00 0.00 C ATOM 810 CG GLN A 50 -10.963 2.360 -6.279 1.00 0.00 C ATOM 811 CD GLN A 50 -9.585 3.000 -6.434 1.00 0.00 C ATOM 812 OE1 GLN A 50 -9.274 3.620 -7.443 1.00 0.00 O ATOM 813 NE2 GLN A 50 -8.722 2.879 -5.444 1.00 0.00 N ATOM 0 H GLN A 50 -11.669 -1.182 -7.078 1.00 0.00 H new ATOM 0 HA GLN A 50 -9.589 0.678 -7.638 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -11.959 0.465 -6.089 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -10.667 0.712 -4.932 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -11.529 2.525 -7.196 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -11.497 2.872 -5.478 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -8.980 2.363 -4.603 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -7.797 3.302 -5.519 1.00 0.00 H new ATOM 822 N VAL A 51 -9.007 -1.631 -5.338 1.00 0.00 N ATOM 823 CA VAL A 51 -7.954 -2.292 -4.556 1.00 0.00 C ATOM 824 C VAL A 51 -6.779 -2.613 -5.489 1.00 0.00 C ATOM 825 O VAL A 51 -5.634 -2.263 -5.201 1.00 0.00 O ATOM 826 CB VAL A 51 -8.503 -3.542 -3.820 1.00 0.00 C ATOM 827 CG1 VAL A 51 -7.415 -4.287 -3.034 1.00 0.00 C ATOM 828 CG2 VAL A 51 -9.632 -3.188 -2.840 1.00 0.00 C ATOM 0 H VAL A 51 -9.911 -2.100 -5.278 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.595 -1.626 -3.771 1.00 0.00 H new ATOM 0 HB VAL A 51 -8.887 -4.187 -4.610 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -7.853 -5.153 -2.538 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -6.633 -4.617 -3.718 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -6.985 -3.620 -2.287 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -9.985 -4.095 -2.348 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -9.258 -2.491 -2.090 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -10.456 -2.727 -3.385 1.00 0.00 H new ATOM 838 N LYS A 52 -7.075 -3.164 -6.671 1.00 0.00 N ATOM 839 CA LYS A 52 -6.108 -3.486 -7.723 1.00 0.00 C ATOM 840 C LYS A 52 -5.208 -2.304 -8.104 1.00 0.00 C ATOM 841 O LYS A 52 -4.107 -2.511 -8.626 1.00 0.00 O ATOM 842 CB LYS A 52 -6.884 -3.985 -8.957 1.00 0.00 C ATOM 843 CG LYS A 52 -6.286 -5.259 -9.556 1.00 0.00 C ATOM 844 CD LYS A 52 -7.166 -5.828 -10.679 1.00 0.00 C ATOM 845 CE LYS A 52 -7.000 -5.124 -12.030 1.00 0.00 C ATOM 846 NZ LYS A 52 -7.445 -6.005 -13.136 1.00 0.00 N ATOM 0 H LYS A 52 -8.031 -3.407 -6.930 1.00 0.00 H new ATOM 0 HA LYS A 52 -5.440 -4.258 -7.340 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -7.921 -4.172 -8.678 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -6.894 -3.202 -9.715 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -5.291 -5.045 -9.947 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -6.167 -6.008 -8.773 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -6.936 -6.886 -10.804 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -8.211 -5.762 -10.374 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -7.579 -4.200 -12.038 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -5.956 -4.847 -12.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -7.325 -5.511 -14.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -6.875 -6.875 -13.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -8.448 -6.248 -13.004 1.00 0.00 H new ATOM 860 N ILE A 53 -5.651 -1.066 -7.884 1.00 0.00 N ATOM 861 CA ILE A 53 -4.971 0.143 -8.333 1.00 0.00 C ATOM 862 C ILE A 53 -4.262 0.821 -7.161 1.00 0.00 C ATOM 863 O ILE A 53 -3.266 1.500 -7.393 1.00 0.00 O ATOM 864 CB ILE A 53 -5.979 1.071 -9.030 1.00 0.00 C ATOM 865 CG1 ILE A 53 -6.647 0.379 -10.242 1.00 0.00 C ATOM 866 CG2 ILE A 53 -5.310 2.361 -9.534 1.00 0.00 C ATOM 867 CD1 ILE A 53 -8.071 0.888 -10.466 1.00 0.00 C ATOM 0 H ILE A 53 -6.514 -0.874 -7.376 1.00 0.00 H new ATOM 0 HA ILE A 53 -4.200 -0.112 -9.060 1.00 0.00 H new ATOM 0 HB ILE A 53 -6.731 1.313 -8.279 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.051 0.557 -11.137 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -6.666 -0.699 -10.081 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -6.055 2.991 -10.021 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -4.875 2.898 -8.691 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -4.526 2.109 -10.248 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -8.508 0.380 -11.325 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -8.673 0.686 -9.580 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -8.048 1.962 -10.653 1.00 0.00 H new ATOM 879 N TRP A 54 -4.652 0.565 -5.906 1.00 0.00 N ATOM 880 CA TRP A 54 -3.844 0.950 -4.747 1.00 0.00 C ATOM 881 C TRP A 54 -2.421 0.412 -4.950 1.00 0.00 C ATOM 882 O TRP A 54 -1.440 1.158 -4.873 1.00 0.00 O ATOM 883 CB TRP A 54 -4.499 0.423 -3.461 1.00 0.00 C ATOM 884 CG TRP A 54 -3.985 0.991 -2.168 1.00 0.00 C ATOM 885 CD1 TRP A 54 -4.404 2.138 -1.583 1.00 0.00 C ATOM 886 CD2 TRP A 54 -3.001 0.422 -1.249 1.00 0.00 C ATOM 887 NE1 TRP A 54 -3.733 2.327 -0.390 1.00 0.00 N ATOM 888 CE2 TRP A 54 -2.857 1.296 -0.131 1.00 0.00 C ATOM 889 CE3 TRP A 54 -2.232 -0.760 -1.237 1.00 0.00 C ATOM 890 CZ2 TRP A 54 -1.990 1.019 0.936 1.00 0.00 C ATOM 891 CZ3 TRP A 54 -1.375 -1.061 -0.163 1.00 0.00 C ATOM 892 CH2 TRP A 54 -1.255 -0.178 0.925 1.00 0.00 C ATOM 0 H TRP A 54 -5.524 0.092 -5.669 1.00 0.00 H new ATOM 0 HA TRP A 54 -3.786 2.034 -4.649 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -5.570 0.618 -3.518 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -4.374 -0.659 -3.432 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -5.151 2.805 -1.988 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -3.869 3.131 0.223 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -2.302 -1.447 -2.068 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -1.889 1.716 1.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -0.804 -1.978 -0.174 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -0.600 -0.419 1.749 1.00 0.00 H new ATOM 903 N PHE A 55 -2.312 -0.848 -5.385 1.00 0.00 N ATOM 904 CA PHE A 55 -1.019 -1.477 -5.651 1.00 0.00 C ATOM 905 C PHE A 55 -0.251 -0.813 -6.793 1.00 0.00 C ATOM 906 O PHE A 55 0.962 -0.992 -6.868 1.00 0.00 O ATOM 907 CB PHE A 55 -1.176 -2.969 -5.976 1.00 0.00 C ATOM 908 CG PHE A 55 -2.029 -3.741 -4.997 1.00 0.00 C ATOM 909 CD1 PHE A 55 -1.727 -3.730 -3.622 1.00 0.00 C ATOM 910 CD2 PHE A 55 -3.165 -4.422 -5.464 1.00 0.00 C ATOM 911 CE1 PHE A 55 -2.590 -4.361 -2.712 1.00 0.00 C ATOM 912 CE2 PHE A 55 -4.023 -5.052 -4.554 1.00 0.00 C ATOM 913 CZ PHE A 55 -3.746 -5.013 -3.176 1.00 0.00 C ATOM 0 H PHE A 55 -3.113 -1.455 -5.561 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.447 -1.350 -4.732 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -1.610 -3.067 -6.971 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -0.187 -3.425 -6.014 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -0.834 -3.237 -3.268 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.376 -4.460 -6.522 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -2.366 -4.346 -1.656 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -4.901 -5.570 -4.912 1.00 0.00 H new ATOM 0 HZ PHE A 55 -4.420 -5.483 -2.475 1.00 0.00 H new ATOM 923 N GLN A 56 -0.891 -0.077 -7.707 1.00 0.00 N ATOM 924 CA GLN A 56 -0.200 0.595 -8.801 1.00 0.00 C ATOM 925 C GLN A 56 0.711 1.711 -8.273 1.00 0.00 C ATOM 926 O GLN A 56 1.659 2.099 -8.963 1.00 0.00 O ATOM 927 CB GLN A 56 -1.266 1.129 -9.762 1.00 0.00 C ATOM 928 CG GLN A 56 -0.789 1.375 -11.198 1.00 0.00 C ATOM 929 CD GLN A 56 -1.978 1.855 -12.020 1.00 0.00 C ATOM 930 OE1 GLN A 56 -2.052 3.010 -12.428 1.00 0.00 O ATOM 931 NE2 GLN A 56 -2.981 1.008 -12.207 1.00 0.00 N ATOM 0 H GLN A 56 -1.901 0.067 -7.705 1.00 0.00 H new ATOM 0 HA GLN A 56 0.452 -0.101 -9.329 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -2.095 0.422 -9.788 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -1.657 2.064 -9.361 1.00 0.00 H new ATOM 0 HG2 GLN A 56 0.007 2.119 -11.212 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -0.377 0.460 -11.624 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -2.910 0.050 -11.864 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -3.823 1.315 -12.694 1.00 0.00 H new ATOM 940 N ASN A 57 0.437 2.209 -7.062 1.00 0.00 N ATOM 941 CA ASN A 57 1.207 3.243 -6.381 1.00 0.00 C ATOM 942 C ASN A 57 2.391 2.601 -5.691 1.00 0.00 C ATOM 943 O ASN A 57 3.538 2.854 -6.049 1.00 0.00 O ATOM 944 CB ASN A 57 0.355 4.021 -5.350 1.00 0.00 C ATOM 945 CG ASN A 57 -0.869 4.698 -5.944 1.00 0.00 C ATOM 946 OD1 ASN A 57 -0.877 5.895 -6.225 1.00 0.00 O ATOM 947 ND2 ASN A 57 -1.942 3.958 -6.157 1.00 0.00 N ATOM 0 H ASN A 57 -0.359 1.887 -6.512 1.00 0.00 H new ATOM 0 HA ASN A 57 1.545 3.962 -7.128 1.00 0.00 H new ATOM 0 HB2 ASN A 57 0.033 3.334 -4.567 1.00 0.00 H new ATOM 0 HB3 ASN A 57 0.980 4.776 -4.874 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -2.781 4.379 -6.556 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -1.932 2.965 -5.923 1.00 0.00 H new ATOM 954 N ARG A 58 2.121 1.719 -4.725 1.00 0.00 N ATOM 955 CA ARG A 58 3.135 1.183 -3.818 1.00 0.00 C ATOM 956 C ARG A 58 4.236 0.381 -4.525 1.00 0.00 C ATOM 957 O ARG A 58 5.222 0.025 -3.880 1.00 0.00 O ATOM 958 CB ARG A 58 2.433 0.375 -2.700 1.00 0.00 C ATOM 959 CG ARG A 58 2.944 0.747 -1.294 1.00 0.00 C ATOM 960 CD ARG A 58 1.889 0.485 -0.203 1.00 0.00 C ATOM 961 NE ARG A 58 2.335 0.955 1.123 1.00 0.00 N ATOM 962 CZ ARG A 58 2.401 2.218 1.569 1.00 0.00 C ATOM 963 NH1 ARG A 58 1.970 3.221 0.813 1.00 0.00 N ATOM 964 NH2 ARG A 58 2.926 2.474 2.764 1.00 0.00 N ATOM 0 H ARG A 58 1.184 1.355 -4.550 1.00 0.00 H new ATOM 0 HA ARG A 58 3.668 2.024 -3.373 1.00 0.00 H new ATOM 0 HB2 ARG A 58 1.358 0.549 -2.750 1.00 0.00 H new ATOM 0 HB3 ARG A 58 2.592 -0.690 -2.871 1.00 0.00 H new ATOM 0 HG2 ARG A 58 3.843 0.173 -1.073 1.00 0.00 H new ATOM 0 HG3 ARG A 58 3.226 1.800 -1.279 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.959 0.986 -0.471 1.00 0.00 H new ATOM 0 HD3 ARG A 58 1.674 -0.583 -0.156 1.00 0.00 H new ATOM 0 HE ARG A 58 2.629 0.232 1.780 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.586 3.033 -0.113 1.00 0.00 H new ATOM 0 HH12 ARG A 58 2.023 4.179 1.158 1.00 0.00 H new ATOM 0 HH21 ARG A 58 3.278 1.710 3.341 1.00 0.00 H new ATOM 0 HH22 ARG A 58 2.976 3.434 3.104 1.00 0.00 H new