USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 468 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 18 TYR OH : rot -108:sc= 1.56 USER MOD Set 1.2: A 47 SER OG : rot -4:sc= 0.309 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.15 K(o=-0.15,f=-1) USER MOD Single : A 25 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.135) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot 150:sc= -0.439 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -172:sc=-0.000716 (180deg=-0.0649) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 MET CE :methyl -171:sc=-0.00139 (180deg=-0.125) USER MOD Single : A 72 GLN : amide:sc= -0.27 X(o=-0.27,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 202 N ASN A 16 -1.617 0.783 -6.039 1.00 0.00 N ATOM 203 CA ASN A 16 -0.627 1.702 -5.492 1.00 0.00 C ATOM 204 C ASN A 16 -0.391 1.428 -4.009 1.00 0.00 C ATOM 205 O ASN A 16 -1.136 0.676 -3.381 1.00 0.00 O ATOM 206 CB ASN A 16 -1.081 3.150 -5.689 1.00 0.00 C ATOM 207 CG ASN A 16 -0.932 3.612 -7.125 1.00 0.00 C ATOM 208 OD1 ASN A 16 -1.884 3.565 -7.906 1.00 0.00 O ATOM 209 ND2 ASN A 16 0.265 4.063 -7.482 1.00 0.00 N ATOM 0 HA ASN A 16 0.311 1.547 -6.026 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.124 3.245 -5.386 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.499 3.802 -5.038 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.424 4.388 -8.436 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.025 4.084 -6.803 1.00 0.00 H new ATOM 216 N ALA A 17 0.648 2.044 -3.457 1.00 0.00 N ATOM 217 CA ALA A 17 0.981 1.869 -2.049 1.00 0.00 C ATOM 218 C ALA A 17 -0.279 1.728 -1.201 1.00 0.00 C ATOM 219 O ALA A 17 -0.368 0.847 -0.346 1.00 0.00 O ATOM 220 CB ALA A 17 1.823 3.036 -1.555 1.00 0.00 C ATOM 0 H ALA A 17 1.274 2.669 -3.964 1.00 0.00 H new ATOM 0 HA ALA A 17 1.560 0.951 -1.950 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.064 2.891 -0.502 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.745 3.090 -2.134 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.264 3.964 -1.675 1.00 0.00 H new ATOM 226 N TYR A 18 -1.250 2.601 -1.444 1.00 0.00 N ATOM 227 CA TYR A 18 -2.504 2.576 -0.700 1.00 0.00 C ATOM 228 C TYR A 18 -3.250 1.266 -0.934 1.00 0.00 C ATOM 229 O TYR A 18 -3.794 0.672 -0.002 1.00 0.00 O ATOM 230 CB TYR A 18 -3.386 3.758 -1.106 1.00 0.00 C ATOM 231 CG TYR A 18 -4.642 3.890 -0.274 1.00 0.00 C ATOM 232 CD1 TYR A 18 -4.572 4.174 1.084 1.00 0.00 C ATOM 233 CD2 TYR A 18 -5.898 3.733 -0.847 1.00 0.00 C ATOM 234 CE1 TYR A 18 -5.716 4.295 1.849 1.00 0.00 C ATOM 235 CE2 TYR A 18 -7.047 3.854 -0.090 1.00 0.00 C ATOM 236 CZ TYR A 18 -6.951 4.134 1.256 1.00 0.00 C ATOM 237 OH TYR A 18 -8.095 4.255 2.014 1.00 0.00 O ATOM 0 H TYR A 18 -1.193 3.335 -2.150 1.00 0.00 H new ATOM 0 HA TYR A 18 -2.269 2.655 0.361 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.807 4.678 -1.023 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.664 3.650 -2.154 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.606 4.302 1.550 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.977 3.513 -1.901 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.644 4.514 2.904 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -8.016 3.730 -0.551 1.00 0.00 H new ATOM 0 HH TYR A 18 -8.501 3.372 2.137 1.00 0.00 H new ATOM 247 N TYR A 19 -3.271 0.821 -2.186 1.00 0.00 N ATOM 248 CA TYR A 19 -3.951 -0.419 -2.545 1.00 0.00 C ATOM 249 C TYR A 19 -3.307 -1.614 -1.850 1.00 0.00 C ATOM 250 O TYR A 19 -3.997 -2.496 -1.339 1.00 0.00 O ATOM 251 CB TYR A 19 -3.923 -0.619 -4.061 1.00 0.00 C ATOM 252 CG TYR A 19 -4.503 -1.942 -4.508 1.00 0.00 C ATOM 253 CD1 TYR A 19 -3.867 -3.139 -4.204 1.00 0.00 C ATOM 254 CD2 TYR A 19 -5.687 -1.994 -5.233 1.00 0.00 C ATOM 255 CE1 TYR A 19 -4.393 -4.351 -4.611 1.00 0.00 C ATOM 256 CE2 TYR A 19 -6.221 -3.200 -5.643 1.00 0.00 C ATOM 257 CZ TYR A 19 -5.571 -4.376 -5.329 1.00 0.00 C ATOM 258 OH TYR A 19 -6.098 -5.579 -5.736 1.00 0.00 O ATOM 0 H TYR A 19 -2.825 1.300 -2.969 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.987 -0.345 -2.214 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.477 0.190 -4.536 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.893 -0.547 -4.410 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.946 -3.123 -3.640 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.199 -1.076 -5.480 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.885 -5.273 -4.368 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.142 -3.222 -6.206 1.00 0.00 H new ATOM 0 HH TYR A 19 -6.930 -5.422 -6.229 1.00 0.00 H new ATOM 268 N PHE A 20 -1.978 -1.638 -1.836 1.00 0.00 N ATOM 269 CA PHE A 20 -1.239 -2.725 -1.205 1.00 0.00 C ATOM 270 C PHE A 20 -1.526 -2.780 0.293 1.00 0.00 C ATOM 271 O PHE A 20 -1.694 -3.857 0.865 1.00 0.00 O ATOM 272 CB PHE A 20 0.263 -2.553 -1.443 1.00 0.00 C ATOM 273 CG PHE A 20 0.752 -3.225 -2.693 1.00 0.00 C ATOM 274 CD1 PHE A 20 0.307 -2.811 -3.937 1.00 0.00 C ATOM 275 CD2 PHE A 20 1.659 -4.270 -2.624 1.00 0.00 C ATOM 276 CE1 PHE A 20 0.755 -3.427 -5.090 1.00 0.00 C ATOM 277 CE2 PHE A 20 2.112 -4.891 -3.773 1.00 0.00 C ATOM 278 CZ PHE A 20 1.660 -4.468 -5.008 1.00 0.00 C ATOM 0 H PHE A 20 -1.391 -0.917 -2.255 1.00 0.00 H new ATOM 0 HA PHE A 20 -1.566 -3.663 -1.654 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.495 -1.489 -1.497 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.807 -2.954 -0.588 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.399 -1.997 -4.007 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.016 -4.603 -1.661 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.398 -3.095 -6.054 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.818 -5.705 -3.705 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.013 -4.950 -5.908 1.00 0.00 H new ATOM 288 N PHE A 21 -1.580 -1.611 0.923 1.00 0.00 N ATOM 289 CA PHE A 21 -1.845 -1.525 2.354 1.00 0.00 C ATOM 290 C PHE A 21 -3.221 -2.094 2.688 1.00 0.00 C ATOM 291 O PHE A 21 -3.386 -2.811 3.674 1.00 0.00 O ATOM 292 CB PHE A 21 -1.753 -0.073 2.825 1.00 0.00 C ATOM 293 CG PHE A 21 -2.281 0.143 4.214 1.00 0.00 C ATOM 294 CD1 PHE A 21 -1.526 -0.216 5.320 1.00 0.00 C ATOM 295 CD2 PHE A 21 -3.532 0.702 4.415 1.00 0.00 C ATOM 296 CE1 PHE A 21 -2.010 -0.020 6.599 1.00 0.00 C ATOM 297 CE2 PHE A 21 -4.021 0.901 5.693 1.00 0.00 C ATOM 298 CZ PHE A 21 -3.259 0.538 6.786 1.00 0.00 C ATOM 0 H PHE A 21 -1.444 -0.710 0.465 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.091 -2.116 2.874 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.712 0.247 2.787 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.307 0.561 2.132 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.549 -0.654 5.180 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.133 0.986 3.564 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.412 -0.303 7.452 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.997 1.340 5.836 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.639 0.690 7.785 1.00 0.00 H new ATOM 308 N VAL A 22 -4.206 -1.766 1.858 1.00 0.00 N ATOM 309 CA VAL A 22 -5.569 -2.244 2.063 1.00 0.00 C ATOM 310 C VAL A 22 -5.666 -3.746 1.824 1.00 0.00 C ATOM 311 O VAL A 22 -6.344 -4.459 2.563 1.00 0.00 O ATOM 312 CB VAL A 22 -6.563 -1.521 1.134 1.00 0.00 C ATOM 313 CG1 VAL A 22 -7.918 -2.211 1.162 1.00 0.00 C ATOM 314 CG2 VAL A 22 -6.692 -0.058 1.528 1.00 0.00 C ATOM 0 H VAL A 22 -4.086 -1.172 1.038 1.00 0.00 H new ATOM 0 HA VAL A 22 -5.829 -2.027 3.099 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.180 -1.566 0.114 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.607 -1.687 0.500 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.808 -3.243 0.828 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.311 -2.199 2.178 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.398 0.437 0.861 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.052 0.012 2.555 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.719 0.427 1.451 1.00 0.00 H new ATOM 324 N GLN A 23 -4.984 -4.220 0.787 1.00 0.00 N ATOM 325 CA GLN A 23 -4.995 -5.639 0.451 1.00 0.00 C ATOM 326 C GLN A 23 -4.595 -6.486 1.654 1.00 0.00 C ATOM 327 O GLN A 23 -5.186 -7.535 1.910 1.00 0.00 O ATOM 328 CB GLN A 23 -4.047 -5.914 -0.720 1.00 0.00 C ATOM 329 CG GLN A 23 -4.374 -7.191 -1.477 1.00 0.00 C ATOM 330 CD GLN A 23 -3.312 -7.549 -2.500 1.00 0.00 C ATOM 331 OE1 GLN A 23 -2.659 -6.673 -3.067 1.00 0.00 O ATOM 332 NE2 GLN A 23 -3.135 -8.843 -2.740 1.00 0.00 N ATOM 0 H GLN A 23 -4.417 -3.643 0.165 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.010 -5.911 0.160 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -4.082 -5.072 -1.411 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.026 -5.975 -0.344 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.482 -8.012 -0.768 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.334 -7.075 -1.980 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -3.699 -9.535 -2.247 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -2.435 -9.145 -3.418 1.00 0.00 H new ATOM 341 N GLU A 24 -3.587 -6.026 2.388 1.00 0.00 N ATOM 342 CA GLU A 24 -3.108 -6.743 3.564 1.00 0.00 C ATOM 343 C GLU A 24 -3.994 -6.459 4.773 1.00 0.00 C ATOM 344 O GLU A 24 -3.678 -6.852 5.896 1.00 0.00 O ATOM 345 CB GLU A 24 -1.662 -6.351 3.874 1.00 0.00 C ATOM 346 CG GLU A 24 -0.641 -7.038 2.982 1.00 0.00 C ATOM 347 CD GLU A 24 -0.526 -8.523 3.264 1.00 0.00 C ATOM 348 OE1 GLU A 24 -0.049 -8.883 4.361 1.00 0.00 O ATOM 349 OE2 GLU A 24 -0.911 -9.326 2.388 1.00 0.00 O ATOM 0 H GLU A 24 -3.086 -5.160 2.189 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.149 -7.811 3.348 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.556 -5.271 3.768 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.444 -6.592 4.914 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.918 -6.891 1.938 1.00 0.00 H new ATOM 0 HG3 GLU A 24 0.333 -6.569 3.122 1.00 0.00 H new ATOM 356 N LYS A 25 -5.106 -5.772 4.535 1.00 0.00 N ATOM 357 CA LYS A 25 -6.041 -5.434 5.602 1.00 0.00 C ATOM 358 C LYS A 25 -7.418 -6.029 5.329 1.00 0.00 C ATOM 359 O LYS A 25 -8.249 -6.135 6.233 1.00 0.00 O ATOM 360 CB LYS A 25 -6.150 -3.914 5.751 1.00 0.00 C ATOM 361 CG LYS A 25 -4.919 -3.273 6.368 1.00 0.00 C ATOM 362 CD LYS A 25 -4.941 -3.368 7.884 1.00 0.00 C ATOM 363 CE LYS A 25 -3.675 -2.788 8.497 1.00 0.00 C ATOM 364 NZ LYS A 25 -2.474 -3.606 8.168 1.00 0.00 N ATOM 0 H LYS A 25 -5.382 -5.438 3.612 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.660 -5.858 6.531 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.326 -3.473 4.770 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.019 -3.679 6.366 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.023 -3.761 5.985 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.864 -2.226 6.069 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.810 -2.836 8.270 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.047 -4.411 8.183 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.531 -1.770 8.136 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.789 -2.730 9.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.679 -3.315 8.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.683 -4.611 8.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.220 -3.464 7.170 1.00 0.00 H new ATOM 378 N ILE A 26 -7.652 -6.417 4.081 1.00 0.00 N ATOM 379 CA ILE A 26 -8.928 -7.004 3.691 1.00 0.00 C ATOM 380 C ILE A 26 -9.350 -8.100 4.664 1.00 0.00 C ATOM 381 O ILE A 26 -10.419 -8.045 5.272 1.00 0.00 O ATOM 382 CB ILE A 26 -8.864 -7.594 2.269 1.00 0.00 C ATOM 383 CG1 ILE A 26 -9.261 -6.536 1.237 1.00 0.00 C ATOM 384 CG2 ILE A 26 -9.769 -8.813 2.160 1.00 0.00 C ATOM 385 CD1 ILE A 26 -9.139 -7.012 -0.194 1.00 0.00 C ATOM 0 H ILE A 26 -6.975 -6.336 3.322 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.664 -6.200 3.711 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.840 -7.907 2.067 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.290 -6.227 1.422 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.634 -5.654 1.373 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -9.713 -9.219 1.150 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.446 -9.571 2.874 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.797 -8.524 2.378 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.437 -6.211 -0.871 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -8.106 -7.293 -0.397 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.787 -7.875 -0.347 1.00 0.00 H new ATOM 397 N PRO A 27 -8.491 -9.117 4.819 1.00 0.00 N ATOM 398 CA PRO A 27 -8.752 -10.244 5.721 1.00 0.00 C ATOM 399 C PRO A 27 -8.688 -9.838 7.189 1.00 0.00 C ATOM 400 O PRO A 27 -9.253 -10.508 8.052 1.00 0.00 O ATOM 401 CB PRO A 27 -7.629 -11.230 5.389 1.00 0.00 C ATOM 402 CG PRO A 27 -6.528 -10.384 4.848 1.00 0.00 C ATOM 403 CD PRO A 27 -7.197 -9.247 4.127 1.00 0.00 C ATOM 0 HA PRO A 27 -9.753 -10.654 5.583 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.308 -11.777 6.275 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -7.955 -11.970 4.658 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.889 -10.015 5.650 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.893 -10.956 4.171 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.612 -8.330 4.193 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.328 -9.465 3.067 1.00 0.00 H new ATOM 411 N GLU A 28 -7.997 -8.736 7.465 1.00 0.00 N ATOM 412 CA GLU A 28 -7.860 -8.242 8.829 1.00 0.00 C ATOM 413 C GLU A 28 -9.176 -7.654 9.330 1.00 0.00 C ATOM 414 O GLU A 28 -9.553 -7.841 10.488 1.00 0.00 O ATOM 415 CB GLU A 28 -6.756 -7.186 8.906 1.00 0.00 C ATOM 416 CG GLU A 28 -6.326 -6.855 10.325 1.00 0.00 C ATOM 417 CD GLU A 28 -4.879 -6.407 10.408 1.00 0.00 C ATOM 418 OE1 GLU A 28 -4.266 -6.185 9.342 1.00 0.00 O ATOM 419 OE2 GLU A 28 -4.362 -6.279 11.536 1.00 0.00 O ATOM 0 H GLU A 28 -7.524 -8.169 6.762 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.592 -9.084 9.466 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.890 -7.537 8.346 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -7.102 -6.275 8.419 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -6.969 -6.069 10.721 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -6.468 -7.732 10.957 1.00 0.00 H new ATOM 426 N LEU A 29 -9.871 -6.942 8.450 1.00 0.00 N ATOM 427 CA LEU A 29 -11.146 -6.324 8.801 1.00 0.00 C ATOM 428 C LEU A 29 -12.255 -7.368 8.872 1.00 0.00 C ATOM 429 O LEU A 29 -13.110 -7.321 9.757 1.00 0.00 O ATOM 430 CB LEU A 29 -11.510 -5.245 7.780 1.00 0.00 C ATOM 431 CG LEU A 29 -10.604 -4.014 7.751 1.00 0.00 C ATOM 432 CD1 LEU A 29 -10.950 -3.124 6.567 1.00 0.00 C ATOM 433 CD2 LEU A 29 -10.717 -3.238 9.056 1.00 0.00 C ATOM 0 H LEU A 29 -9.574 -6.778 7.488 1.00 0.00 H new ATOM 0 HA LEU A 29 -11.041 -5.865 9.784 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -11.507 -5.696 6.788 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.530 -4.916 7.978 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.573 -4.348 7.638 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -10.295 -2.253 6.563 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -10.817 -3.683 5.641 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -11.987 -2.798 6.648 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.065 -2.365 9.018 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.748 -2.915 9.199 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -10.418 -3.878 9.887 1.00 0.00 H new ATOM 445 N ARG A 30 -12.234 -8.312 7.937 1.00 0.00 N ATOM 446 CA ARG A 30 -13.236 -9.369 7.895 1.00 0.00 C ATOM 447 C ARG A 30 -13.413 -10.006 9.269 1.00 0.00 C ATOM 448 O ARG A 30 -14.537 -10.229 9.723 1.00 0.00 O ATOM 449 CB ARG A 30 -12.841 -10.437 6.873 1.00 0.00 C ATOM 450 CG ARG A 30 -13.157 -10.052 5.436 1.00 0.00 C ATOM 451 CD ARG A 30 -12.608 -11.073 4.453 1.00 0.00 C ATOM 452 NE ARG A 30 -13.481 -12.236 4.326 1.00 0.00 N ATOM 453 CZ ARG A 30 -14.705 -12.184 3.810 1.00 0.00 C ATOM 454 NH1 ARG A 30 -15.196 -11.031 3.377 1.00 0.00 N ATOM 455 NH2 ARG A 30 -15.439 -13.286 3.728 1.00 0.00 N ATOM 0 H ARG A 30 -11.533 -8.366 7.198 1.00 0.00 H new ATOM 0 HA ARG A 30 -14.184 -8.923 7.596 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.773 -10.634 6.961 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.358 -11.366 7.113 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.236 -9.967 5.310 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.733 -9.072 5.219 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.483 -10.605 3.476 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.620 -11.396 4.780 1.00 0.00 H new ATOM 0 HE ARG A 30 -13.133 -13.138 4.651 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -14.634 -10.182 3.439 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -16.135 -10.993 2.981 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -15.064 -14.174 4.061 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -16.378 -13.245 3.332 1.00 0.00 H new ATOM 469 N ARG A 31 -12.296 -10.299 9.928 1.00 0.00 N ATOM 470 CA ARG A 31 -12.327 -10.912 11.251 1.00 0.00 C ATOM 471 C ARG A 31 -12.892 -9.944 12.286 1.00 0.00 C ATOM 472 O ARG A 31 -13.670 -10.335 13.156 1.00 0.00 O ATOM 473 CB ARG A 31 -10.923 -11.355 11.664 1.00 0.00 C ATOM 474 CG ARG A 31 -10.431 -12.589 10.924 1.00 0.00 C ATOM 475 CD ARG A 31 -10.855 -13.867 11.632 1.00 0.00 C ATOM 476 NE ARG A 31 -10.019 -15.005 11.253 1.00 0.00 N ATOM 477 CZ ARG A 31 -9.953 -16.132 11.951 1.00 0.00 C ATOM 478 NH1 ARG A 31 -10.669 -16.273 13.058 1.00 0.00 N ATOM 479 NH2 ARG A 31 -9.169 -17.122 11.543 1.00 0.00 N ATOM 0 H ARG A 31 -11.359 -10.122 9.567 1.00 0.00 H new ATOM 0 HA ARG A 31 -12.977 -11.786 11.204 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -10.226 -10.535 11.489 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.915 -11.557 12.735 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.825 -12.587 9.908 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.344 -12.558 10.845 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.800 -13.720 12.711 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.896 -14.086 11.393 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.456 -14.929 10.406 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.272 -15.514 13.375 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.616 -17.140 13.592 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.616 -17.017 10.692 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -9.119 -17.988 12.080 1.00 0.00 H new ATOM 493 N ARG A 32 -12.495 -8.680 12.186 1.00 0.00 N ATOM 494 CA ARG A 32 -12.959 -7.657 13.113 1.00 0.00 C ATOM 495 C ARG A 32 -14.483 -7.634 13.179 1.00 0.00 C ATOM 496 O ARG A 32 -15.066 -7.465 14.250 1.00 0.00 O ATOM 497 CB ARG A 32 -12.436 -6.282 12.694 1.00 0.00 C ATOM 498 CG ARG A 32 -10.955 -6.082 12.972 1.00 0.00 C ATOM 499 CD ARG A 32 -10.619 -4.613 13.173 1.00 0.00 C ATOM 500 NE ARG A 32 -11.399 -4.016 14.254 1.00 0.00 N ATOM 501 CZ ARG A 32 -11.273 -2.751 14.639 1.00 0.00 C ATOM 502 NH1 ARG A 32 -10.402 -1.954 14.035 1.00 0.00 N ATOM 503 NH2 ARG A 32 -12.018 -2.281 15.631 1.00 0.00 N ATOM 0 H ARG A 32 -11.852 -8.340 11.471 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.573 -7.899 14.103 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.619 -6.143 11.629 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -13.002 -5.512 13.218 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.671 -6.646 13.860 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.371 -6.480 12.142 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.556 -4.511 13.394 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.806 -4.068 12.247 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.078 -4.603 14.740 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.827 -2.312 13.273 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -10.307 -0.983 14.333 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.688 -2.891 16.099 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.921 -1.309 15.926 1.00 0.00 H new ATOM 517 N GLY A 33 -15.123 -7.806 12.026 1.00 0.00 N ATOM 518 CA GLY A 33 -16.573 -7.802 11.976 1.00 0.00 C ATOM 519 C GLY A 33 -17.119 -6.713 11.072 1.00 0.00 C ATOM 520 O GLY A 33 -18.101 -6.050 11.409 1.00 0.00 O ATOM 0 H GLY A 33 -14.663 -7.948 11.127 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.924 -8.772 11.624 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.968 -7.666 12.983 1.00 0.00 H new ATOM 524 N LEU A 34 -16.480 -6.525 9.923 1.00 0.00 N ATOM 525 CA LEU A 34 -16.906 -5.508 8.969 1.00 0.00 C ATOM 526 C LEU A 34 -17.104 -6.110 7.581 1.00 0.00 C ATOM 527 O LEU A 34 -16.376 -7.010 7.159 1.00 0.00 O ATOM 528 CB LEU A 34 -15.876 -4.379 8.904 1.00 0.00 C ATOM 529 CG LEU A 34 -15.707 -3.550 10.178 1.00 0.00 C ATOM 530 CD1 LEU A 34 -14.429 -2.728 10.115 1.00 0.00 C ATOM 531 CD2 LEU A 34 -16.914 -2.649 10.393 1.00 0.00 C ATOM 0 H LEU A 34 -15.665 -7.064 9.629 1.00 0.00 H new ATOM 0 HA LEU A 34 -17.860 -5.104 9.309 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -14.909 -4.811 8.645 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -16.154 -3.707 8.092 1.00 0.00 H new ATOM 0 HG LEU A 34 -15.634 -4.232 11.025 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -14.326 -2.145 11.030 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.573 -3.394 10.011 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -14.471 -2.055 9.259 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -16.776 -2.067 11.304 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -17.020 -1.974 9.544 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -17.812 -3.260 10.485 1.00 0.00 H new ATOM 543 N PRO A 35 -18.110 -5.604 6.854 1.00 0.00 N ATOM 544 CA PRO A 35 -18.426 -6.076 5.503 1.00 0.00 C ATOM 545 C PRO A 35 -17.360 -5.678 4.487 1.00 0.00 C ATOM 546 O PRO A 35 -17.460 -4.632 3.845 1.00 0.00 O ATOM 547 CB PRO A 35 -19.753 -5.382 5.186 1.00 0.00 C ATOM 548 CG PRO A 35 -19.755 -4.160 6.038 1.00 0.00 C ATOM 549 CD PRO A 35 -19.017 -4.530 7.294 1.00 0.00 C ATOM 0 HA PRO A 35 -18.476 -7.164 5.452 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -19.824 -5.127 4.129 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -20.602 -6.026 5.416 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -19.267 -3.329 5.529 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -20.773 -3.843 6.263 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -18.467 -3.682 7.701 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -19.697 -4.873 8.073 1.00 0.00 H new ATOM 557 N VAL A 36 -16.341 -6.519 4.344 1.00 0.00 N ATOM 558 CA VAL A 36 -15.258 -6.257 3.404 1.00 0.00 C ATOM 559 C VAL A 36 -14.971 -7.479 2.540 1.00 0.00 C ATOM 560 O VAL A 36 -14.376 -8.452 3.003 1.00 0.00 O ATOM 561 CB VAL A 36 -13.968 -5.843 4.137 1.00 0.00 C ATOM 562 CG1 VAL A 36 -13.971 -4.350 4.423 1.00 0.00 C ATOM 563 CG2 VAL A 36 -13.807 -6.641 5.422 1.00 0.00 C ATOM 0 H VAL A 36 -16.243 -7.389 4.868 1.00 0.00 H new ATOM 0 HA VAL A 36 -15.584 -5.436 2.766 1.00 0.00 H new ATOM 0 HB VAL A 36 -13.118 -6.062 3.491 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -13.052 -4.077 4.941 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -14.036 -3.800 3.484 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -14.828 -4.101 5.049 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -12.891 -6.336 5.927 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -14.660 -6.456 6.075 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -13.755 -7.704 5.186 1.00 0.00 H new ATOM 573 N ALA A 37 -15.397 -7.422 1.283 1.00 0.00 N ATOM 574 CA ALA A 37 -15.183 -8.524 0.353 1.00 0.00 C ATOM 575 C ALA A 37 -13.901 -8.326 -0.448 1.00 0.00 C ATOM 576 O ALA A 37 -13.146 -9.271 -0.673 1.00 0.00 O ATOM 577 CB ALA A 37 -16.376 -8.665 -0.581 1.00 0.00 C ATOM 0 H ALA A 37 -15.893 -6.624 0.885 1.00 0.00 H new ATOM 0 HA ALA A 37 -15.079 -9.441 0.933 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -16.203 -9.492 -1.270 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.275 -8.862 0.004 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -16.506 -7.742 -1.147 1.00 0.00 H new ATOM 583 N ARG A 38 -13.663 -7.090 -0.876 1.00 0.00 N ATOM 584 CA ARG A 38 -12.472 -6.769 -1.654 1.00 0.00 C ATOM 585 C ARG A 38 -11.865 -5.445 -1.198 1.00 0.00 C ATOM 586 O ARG A 38 -12.364 -4.810 -0.268 1.00 0.00 O ATOM 587 CB ARG A 38 -12.815 -6.698 -3.144 1.00 0.00 C ATOM 588 CG ARG A 38 -13.852 -5.639 -3.481 1.00 0.00 C ATOM 589 CD ARG A 38 -14.326 -5.763 -4.920 1.00 0.00 C ATOM 590 NE ARG A 38 -15.025 -4.562 -5.371 1.00 0.00 N ATOM 591 CZ ARG A 38 -15.569 -4.437 -6.577 1.00 0.00 C ATOM 592 NH1 ARG A 38 -15.494 -5.434 -7.447 1.00 0.00 N ATOM 593 NH2 ARG A 38 -16.188 -3.313 -6.913 1.00 0.00 N ATOM 0 H ARG A 38 -14.278 -6.296 -0.698 1.00 0.00 H new ATOM 0 HA ARG A 38 -11.739 -7.560 -1.493 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -11.905 -6.495 -3.708 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -13.182 -7.671 -3.470 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -14.703 -5.734 -2.807 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -13.427 -4.648 -3.321 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -13.470 -5.950 -5.569 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -14.989 -6.624 -5.011 1.00 0.00 H new ATOM 0 HE ARG A 38 -15.100 -3.776 -4.725 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -15.018 -6.299 -7.191 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -15.912 -5.336 -8.372 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -16.247 -2.544 -6.246 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -16.605 -3.218 -7.839 1.00 0.00 H new ATOM 607 N VAL A 39 -10.786 -5.036 -1.857 1.00 0.00 N ATOM 608 CA VAL A 39 -10.111 -3.788 -1.520 1.00 0.00 C ATOM 609 C VAL A 39 -11.076 -2.609 -1.575 1.00 0.00 C ATOM 610 O VAL A 39 -11.199 -1.849 -0.616 1.00 0.00 O ATOM 611 CB VAL A 39 -8.930 -3.516 -2.469 1.00 0.00 C ATOM 612 CG1 VAL A 39 -8.397 -2.104 -2.266 1.00 0.00 C ATOM 613 CG2 VAL A 39 -7.830 -4.545 -2.258 1.00 0.00 C ATOM 0 H VAL A 39 -10.360 -5.551 -2.628 1.00 0.00 H new ATOM 0 HA VAL A 39 -9.733 -3.896 -0.503 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.284 -3.602 -3.496 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.562 -1.929 -2.945 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -9.189 -1.383 -2.471 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.058 -1.988 -1.237 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.003 -4.338 -2.937 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.476 -4.493 -1.228 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.222 -5.542 -2.457 1.00 0.00 H new ATOM 623 N ALA A 40 -11.760 -2.464 -2.706 1.00 0.00 N ATOM 624 CA ALA A 40 -12.716 -1.379 -2.886 1.00 0.00 C ATOM 625 C ALA A 40 -13.586 -1.201 -1.646 1.00 0.00 C ATOM 626 O ALA A 40 -13.994 -0.087 -1.316 1.00 0.00 O ATOM 627 CB ALA A 40 -13.584 -1.638 -4.109 1.00 0.00 C ATOM 0 H ALA A 40 -11.669 -3.084 -3.511 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.156 -0.457 -3.040 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -14.294 -0.820 -4.231 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -12.953 -1.707 -4.995 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -14.128 -2.573 -3.978 1.00 0.00 H new ATOM 633 N ASP A 41 -13.865 -2.305 -0.963 1.00 0.00 N ATOM 634 CA ASP A 41 -14.685 -2.271 0.243 1.00 0.00 C ATOM 635 C ASP A 41 -13.859 -1.843 1.451 1.00 0.00 C ATOM 636 O ASP A 41 -14.319 -1.065 2.286 1.00 0.00 O ATOM 637 CB ASP A 41 -15.312 -3.642 0.497 1.00 0.00 C ATOM 638 CG ASP A 41 -16.487 -3.922 -0.420 1.00 0.00 C ATOM 639 OD1 ASP A 41 -17.461 -3.139 -0.392 1.00 0.00 O ATOM 640 OD2 ASP A 41 -16.432 -4.922 -1.166 1.00 0.00 O ATOM 0 H ASP A 41 -13.536 -3.235 -1.223 1.00 0.00 H new ATOM 0 HA ASP A 41 -15.479 -1.539 0.092 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -14.556 -4.415 0.360 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -15.643 -3.700 1.534 1.00 0.00 H new ATOM 645 N ALA A 42 -12.637 -2.359 1.539 1.00 0.00 N ATOM 646 CA ALA A 42 -11.746 -2.030 2.644 1.00 0.00 C ATOM 647 C ALA A 42 -11.003 -0.724 2.381 1.00 0.00 C ATOM 648 O ALA A 42 -10.071 -0.373 3.104 1.00 0.00 O ATOM 649 CB ALA A 42 -10.759 -3.162 2.881 1.00 0.00 C ATOM 0 H ALA A 42 -12.242 -3.007 0.857 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.353 -1.898 3.540 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -10.100 -2.902 3.709 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.303 -4.075 3.123 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.165 -3.321 1.981 1.00 0.00 H new ATOM 655 N ILE A 43 -11.422 -0.010 1.342 1.00 0.00 N ATOM 656 CA ILE A 43 -10.797 1.258 0.984 1.00 0.00 C ATOM 657 C ILE A 43 -11.033 2.311 2.061 1.00 0.00 C ATOM 658 O ILE A 43 -10.096 2.865 2.637 1.00 0.00 O ATOM 659 CB ILE A 43 -11.328 1.788 -0.361 1.00 0.00 C ATOM 660 CG1 ILE A 43 -10.460 1.277 -1.513 1.00 0.00 C ATOM 661 CG2 ILE A 43 -11.366 3.309 -0.353 1.00 0.00 C ATOM 662 CD1 ILE A 43 -10.982 1.664 -2.880 1.00 0.00 C ATOM 0 H ILE A 43 -12.192 -0.288 0.733 1.00 0.00 H new ATOM 0 HA ILE A 43 -9.728 1.068 0.893 1.00 0.00 H new ATOM 0 HB ILE A 43 -12.344 1.420 -0.505 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.449 1.666 -1.396 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -10.393 0.191 -1.453 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -11.743 3.669 -1.310 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -12.021 3.652 0.448 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -10.361 3.697 -0.191 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -10.318 1.269 -3.648 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -11.982 1.252 -3.018 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -11.023 2.750 -2.960 1.00 0.00 H new ATOM 674 N PRO A 44 -12.313 2.592 2.343 1.00 0.00 N ATOM 675 CA PRO A 44 -12.702 3.579 3.354 1.00 0.00 C ATOM 676 C PRO A 44 -12.392 3.110 4.771 1.00 0.00 C ATOM 677 O PRO A 44 -11.921 3.885 5.604 1.00 0.00 O ATOM 678 CB PRO A 44 -14.214 3.715 3.155 1.00 0.00 C ATOM 679 CG PRO A 44 -14.633 2.420 2.548 1.00 0.00 C ATOM 680 CD PRO A 44 -13.479 1.970 1.695 1.00 0.00 C ATOM 0 HA PRO A 44 -12.157 4.516 3.239 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -14.724 3.892 4.102 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -14.454 4.554 2.502 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.859 1.683 3.318 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.536 2.543 1.950 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -13.395 0.883 1.674 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.589 2.301 0.662 1.00 0.00 H new ATOM 688 N TYR A 45 -12.659 1.836 5.039 1.00 0.00 N ATOM 689 CA TYR A 45 -12.410 1.263 6.357 1.00 0.00 C ATOM 690 C TYR A 45 -10.931 1.351 6.718 1.00 0.00 C ATOM 691 O TYR A 45 -10.543 1.102 7.860 1.00 0.00 O ATOM 692 CB TYR A 45 -12.873 -0.194 6.399 1.00 0.00 C ATOM 693 CG TYR A 45 -14.355 -0.366 6.165 1.00 0.00 C ATOM 694 CD1 TYR A 45 -15.286 0.288 6.963 1.00 0.00 C ATOM 695 CD2 TYR A 45 -14.828 -1.182 5.144 1.00 0.00 C ATOM 696 CE1 TYR A 45 -16.643 0.133 6.754 1.00 0.00 C ATOM 697 CE2 TYR A 45 -16.183 -1.342 4.926 1.00 0.00 C ATOM 698 CZ TYR A 45 -17.086 -0.682 5.734 1.00 0.00 C ATOM 699 OH TYR A 45 -18.436 -0.838 5.521 1.00 0.00 O ATOM 0 H TYR A 45 -13.048 1.181 4.361 1.00 0.00 H new ATOM 0 HA TYR A 45 -12.978 1.838 7.089 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -12.327 -0.762 5.646 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -12.615 -0.620 7.368 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -14.943 0.929 7.761 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -14.124 -1.700 4.510 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -17.352 0.647 7.386 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -16.533 -1.980 4.128 1.00 0.00 H new ATOM 0 HH TYR A 45 -18.580 -1.444 4.764 1.00 0.00 H new ATOM 709 N CYS A 46 -10.109 1.706 5.736 1.00 0.00 N ATOM 710 CA CYS A 46 -8.671 1.827 5.949 1.00 0.00 C ATOM 711 C CYS A 46 -8.160 3.178 5.460 1.00 0.00 C ATOM 712 O CYS A 46 -7.019 3.297 5.015 1.00 0.00 O ATOM 713 CB CYS A 46 -7.932 0.697 5.229 1.00 0.00 C ATOM 714 SG CYS A 46 -7.941 -0.877 6.119 1.00 0.00 S ATOM 0 H CYS A 46 -10.414 1.915 4.785 1.00 0.00 H new ATOM 0 HA CYS A 46 -8.479 1.753 7.019 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -8.383 0.550 4.248 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -6.899 1.002 5.062 1.00 0.00 H new ATOM 0 HG CYS A 46 -7.901 -1.858 5.267 1.00 0.00 H new ATOM 720 N SER A 47 -9.013 4.193 5.547 1.00 0.00 N ATOM 721 CA SER A 47 -8.650 5.536 5.108 1.00 0.00 C ATOM 722 C SER A 47 -7.960 6.305 6.229 1.00 0.00 C ATOM 723 O SER A 47 -7.049 7.096 5.984 1.00 0.00 O ATOM 724 CB SER A 47 -9.894 6.297 4.643 1.00 0.00 C ATOM 725 OG SER A 47 -10.203 5.993 3.294 1.00 0.00 O ATOM 0 H SER A 47 -9.960 4.112 5.917 1.00 0.00 H new ATOM 0 HA SER A 47 -7.956 5.444 4.273 1.00 0.00 H new ATOM 0 HB2 SER A 47 -10.740 6.040 5.280 1.00 0.00 H new ATOM 0 HB3 SER A 47 -9.729 7.369 4.749 1.00 0.00 H new ATOM 0 HG SER A 47 -9.512 5.404 2.925 1.00 0.00 H new ATOM 731 N SER A 48 -8.400 6.067 7.460 1.00 0.00 N ATOM 732 CA SER A 48 -7.827 6.741 8.620 1.00 0.00 C ATOM 733 C SER A 48 -6.542 6.052 9.068 1.00 0.00 C ATOM 734 O SER A 48 -5.623 6.696 9.574 1.00 0.00 O ATOM 735 CB SER A 48 -8.834 6.764 9.772 1.00 0.00 C ATOM 736 OG SER A 48 -8.517 7.780 10.707 1.00 0.00 O ATOM 0 H SER A 48 -9.151 5.413 7.680 1.00 0.00 H new ATOM 0 HA SER A 48 -7.589 7.765 8.333 1.00 0.00 H new ATOM 0 HB2 SER A 48 -9.837 6.928 9.379 1.00 0.00 H new ATOM 0 HB3 SER A 48 -8.842 5.795 10.272 1.00 0.00 H new ATOM 0 HG SER A 48 -9.176 7.775 11.432 1.00 0.00 H new ATOM 742 N ASP A 49 -6.485 4.738 8.878 1.00 0.00 N ATOM 743 CA ASP A 49 -5.312 3.960 9.261 1.00 0.00 C ATOM 744 C ASP A 49 -4.127 4.283 8.357 1.00 0.00 C ATOM 745 O ASP A 49 -2.985 4.349 8.814 1.00 0.00 O ATOM 746 CB ASP A 49 -5.624 2.464 9.198 1.00 0.00 C ATOM 747 CG ASP A 49 -4.786 1.657 10.171 1.00 0.00 C ATOM 748 OD1 ASP A 49 -3.635 2.060 10.440 1.00 0.00 O ATOM 749 OD2 ASP A 49 -5.282 0.623 10.664 1.00 0.00 O ATOM 0 H ASP A 49 -7.237 4.189 8.461 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.048 4.226 10.285 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.680 2.307 9.415 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.449 2.102 8.185 1.00 0.00 H new ATOM 754 N TRP A 50 -4.405 4.485 7.074 1.00 0.00 N ATOM 755 CA TRP A 50 -3.361 4.800 6.106 1.00 0.00 C ATOM 756 C TRP A 50 -2.722 6.150 6.416 1.00 0.00 C ATOM 757 O TRP A 50 -1.513 6.324 6.263 1.00 0.00 O ATOM 758 CB TRP A 50 -3.936 4.807 4.689 1.00 0.00 C ATOM 759 CG TRP A 50 -2.980 5.337 3.663 1.00 0.00 C ATOM 760 CD1 TRP A 50 -3.031 6.554 3.046 1.00 0.00 C ATOM 761 CD2 TRP A 50 -1.833 4.663 3.133 1.00 0.00 C ATOM 762 NE1 TRP A 50 -1.984 6.678 2.165 1.00 0.00 N ATOM 763 CE2 TRP A 50 -1.234 5.532 2.200 1.00 0.00 C ATOM 764 CE3 TRP A 50 -1.252 3.413 3.357 1.00 0.00 C ATOM 765 CZ2 TRP A 50 -0.085 5.188 1.493 1.00 0.00 C ATOM 766 CZ3 TRP A 50 -0.112 3.072 2.653 1.00 0.00 C ATOM 767 CH2 TRP A 50 0.462 3.958 1.732 1.00 0.00 C ATOM 0 H TRP A 50 -5.345 4.436 6.680 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.592 4.030 6.174 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -4.224 3.792 4.416 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -4.844 5.411 4.676 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -3.783 7.308 3.224 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -1.796 7.492 1.580 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -1.686 2.725 4.068 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 0.358 5.869 0.781 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 0.344 2.106 2.816 1.00 0.00 H new ATOM 0 HH2 TRP A 50 1.355 3.663 1.200 1.00 0.00 H new ATOM 778 N ALA A 51 -3.541 7.102 6.850 1.00 0.00 N ATOM 779 CA ALA A 51 -3.054 8.435 7.183 1.00 0.00 C ATOM 780 C ALA A 51 -2.103 8.391 8.373 1.00 0.00 C ATOM 781 O ALA A 51 -1.281 9.291 8.559 1.00 0.00 O ATOM 782 CB ALA A 51 -4.222 9.366 7.473 1.00 0.00 C ATOM 0 H ALA A 51 -4.545 6.975 6.979 1.00 0.00 H new ATOM 0 HA ALA A 51 -2.502 8.818 6.325 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.844 10.358 7.720 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.863 9.431 6.594 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -4.797 8.977 8.313 1.00 0.00 H new ATOM 788 N LEU A 52 -2.217 7.339 9.178 1.00 0.00 N ATOM 789 CA LEU A 52 -1.366 7.179 10.351 1.00 0.00 C ATOM 790 C LEU A 52 0.054 6.801 9.946 1.00 0.00 C ATOM 791 O LEU A 52 1.022 7.166 10.616 1.00 0.00 O ATOM 792 CB LEU A 52 -1.944 6.112 11.283 1.00 0.00 C ATOM 793 CG LEU A 52 -3.316 6.418 11.884 1.00 0.00 C ATOM 794 CD1 LEU A 52 -3.930 5.161 12.481 1.00 0.00 C ATOM 795 CD2 LEU A 52 -3.205 7.511 12.937 1.00 0.00 C ATOM 0 H LEU A 52 -2.890 6.585 9.039 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.332 8.133 10.877 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.012 5.174 10.731 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.240 5.951 12.099 1.00 0.00 H new ATOM 0 HG LEU A 52 -3.969 6.773 11.087 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.906 5.398 12.904 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.046 4.407 11.702 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.279 4.775 13.265 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.191 7.716 13.354 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.535 7.183 13.732 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -2.809 8.418 12.480 1.00 0.00 H new ATOM 807 N LEU A 53 0.175 6.067 8.845 1.00 0.00 N ATOM 808 CA LEU A 53 1.479 5.641 8.348 1.00 0.00 C ATOM 809 C LEU A 53 2.409 6.835 8.165 1.00 0.00 C ATOM 810 O LEU A 53 1.956 7.972 8.019 1.00 0.00 O ATOM 811 CB LEU A 53 1.322 4.894 7.022 1.00 0.00 C ATOM 812 CG LEU A 53 0.956 3.413 7.126 1.00 0.00 C ATOM 813 CD1 LEU A 53 0.328 2.927 5.828 1.00 0.00 C ATOM 814 CD2 LEU A 53 2.184 2.583 7.469 1.00 0.00 C ATOM 0 H LEU A 53 -0.614 5.754 8.279 1.00 0.00 H new ATOM 0 HA LEU A 53 1.920 4.971 9.086 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.555 5.397 6.433 1.00 0.00 H new ATOM 0 HB3 LEU A 53 2.256 4.979 6.467 1.00 0.00 H new ATOM 0 HG LEU A 53 0.226 3.294 7.927 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.074 1.871 5.920 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -0.576 3.501 5.624 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.035 3.060 5.009 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.905 1.532 7.539 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.936 2.707 6.690 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.592 2.914 8.424 1.00 0.00 H new ATOM 826 N ARG A 54 3.712 6.572 8.172 1.00 0.00 N ATOM 827 CA ARG A 54 4.706 7.625 8.005 1.00 0.00 C ATOM 828 C ARG A 54 5.232 7.654 6.573 1.00 0.00 C ATOM 829 O ARG A 54 5.187 6.649 5.865 1.00 0.00 O ATOM 830 CB ARG A 54 5.865 7.421 8.981 1.00 0.00 C ATOM 831 CG ARG A 54 5.422 7.003 10.375 1.00 0.00 C ATOM 832 CD ARG A 54 6.497 7.288 11.411 1.00 0.00 C ATOM 833 NE ARG A 54 6.267 6.558 12.654 1.00 0.00 N ATOM 834 CZ ARG A 54 6.396 5.240 12.767 1.00 0.00 C ATOM 835 NH1 ARG A 54 6.752 4.514 11.718 1.00 0.00 N ATOM 836 NH2 ARG A 54 6.169 4.649 13.933 1.00 0.00 N ATOM 0 H ARG A 54 4.104 5.638 8.292 1.00 0.00 H new ATOM 0 HA ARG A 54 4.226 8.580 8.217 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.537 6.662 8.580 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.436 8.347 9.053 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.508 7.534 10.642 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.185 5.939 10.379 1.00 0.00 H new ATOM 0 HD2 ARG A 54 7.472 7.016 11.006 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.525 8.358 11.619 1.00 0.00 H new ATOM 0 HE ARG A 54 5.992 7.088 13.481 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.928 4.966 10.821 1.00 0.00 H new ATOM 0 HH12 ARG A 54 6.850 3.503 11.807 1.00 0.00 H new ATOM 0 HH21 ARG A 54 5.896 5.206 14.742 1.00 0.00 H new ATOM 0 HH22 ARG A 54 6.268 3.638 14.020 1.00 0.00 H new ATOM 850 N GLU A 55 5.731 8.814 6.154 1.00 0.00 N ATOM 851 CA GLU A 55 6.264 8.973 4.807 1.00 0.00 C ATOM 852 C GLU A 55 7.078 7.749 4.396 1.00 0.00 C ATOM 853 O GLU A 55 6.914 7.224 3.295 1.00 0.00 O ATOM 854 CB GLU A 55 7.134 10.229 4.724 1.00 0.00 C ATOM 855 CG GLU A 55 6.345 11.524 4.835 1.00 0.00 C ATOM 856 CD GLU A 55 7.225 12.754 4.724 1.00 0.00 C ATOM 857 OE1 GLU A 55 7.504 13.182 3.585 1.00 0.00 O ATOM 858 OE2 GLU A 55 7.634 13.288 5.775 1.00 0.00 O ATOM 0 H GLU A 55 5.777 9.656 6.728 1.00 0.00 H new ATOM 0 HA GLU A 55 5.423 9.076 4.121 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.879 10.198 5.519 1.00 0.00 H new ATOM 0 HB3 GLU A 55 7.676 10.224 3.778 1.00 0.00 H new ATOM 0 HG2 GLU A 55 5.587 11.552 4.052 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.818 11.544 5.789 1.00 0.00 H new ATOM 865 N GLU A 56 7.956 7.303 5.289 1.00 0.00 N ATOM 866 CA GLU A 56 8.796 6.142 5.018 1.00 0.00 C ATOM 867 C GLU A 56 7.949 4.939 4.615 1.00 0.00 C ATOM 868 O GLU A 56 8.241 4.263 3.629 1.00 0.00 O ATOM 869 CB GLU A 56 9.640 5.798 6.247 1.00 0.00 C ATOM 870 CG GLU A 56 10.778 4.836 5.953 1.00 0.00 C ATOM 871 CD GLU A 56 11.962 5.516 5.295 1.00 0.00 C ATOM 872 OE1 GLU A 56 12.615 6.347 5.960 1.00 0.00 O ATOM 873 OE2 GLU A 56 12.238 5.217 4.114 1.00 0.00 O ATOM 0 H GLU A 56 8.104 7.727 6.205 1.00 0.00 H new ATOM 0 HA GLU A 56 9.459 6.391 4.189 1.00 0.00 H new ATOM 0 HB2 GLU A 56 10.051 6.717 6.664 1.00 0.00 H new ATOM 0 HB3 GLU A 56 8.995 5.362 7.010 1.00 0.00 H new ATOM 0 HG2 GLU A 56 11.103 4.369 6.883 1.00 0.00 H new ATOM 0 HG3 GLU A 56 10.416 4.038 5.305 1.00 0.00 H new ATOM 880 N GLU A 57 6.898 4.677 5.388 1.00 0.00 N ATOM 881 CA GLU A 57 6.010 3.555 5.112 1.00 0.00 C ATOM 882 C GLU A 57 5.330 3.719 3.757 1.00 0.00 C ATOM 883 O GLU A 57 5.394 2.833 2.904 1.00 0.00 O ATOM 884 CB GLU A 57 4.954 3.430 6.212 1.00 0.00 C ATOM 885 CG GLU A 57 5.539 3.390 7.615 1.00 0.00 C ATOM 886 CD GLU A 57 5.850 1.979 8.077 1.00 0.00 C ATOM 887 OE1 GLU A 57 6.981 1.510 7.834 1.00 0.00 O ATOM 888 OE2 GLU A 57 4.961 1.344 8.682 1.00 0.00 O ATOM 0 H GLU A 57 6.642 5.226 6.209 1.00 0.00 H new ATOM 0 HA GLU A 57 6.612 2.646 5.089 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.264 4.271 6.139 1.00 0.00 H new ATOM 0 HB3 GLU A 57 4.372 2.524 6.044 1.00 0.00 H new ATOM 0 HG2 GLU A 57 6.451 3.986 7.642 1.00 0.00 H new ATOM 0 HG3 GLU A 57 4.837 3.850 8.311 1.00 0.00 H new ATOM 895 N LYS A 58 4.676 4.859 3.563 1.00 0.00 N ATOM 896 CA LYS A 58 3.982 5.143 2.313 1.00 0.00 C ATOM 897 C LYS A 58 4.892 4.883 1.116 1.00 0.00 C ATOM 898 O LYS A 58 4.484 4.254 0.139 1.00 0.00 O ATOM 899 CB LYS A 58 3.497 6.594 2.291 1.00 0.00 C ATOM 900 CG LYS A 58 2.642 6.966 3.490 1.00 0.00 C ATOM 901 CD LYS A 58 1.784 8.188 3.205 1.00 0.00 C ATOM 902 CE LYS A 58 0.519 8.191 4.049 1.00 0.00 C ATOM 903 NZ LYS A 58 -0.163 9.513 4.023 1.00 0.00 N ATOM 0 H LYS A 58 4.612 5.603 4.258 1.00 0.00 H new ATOM 0 HA LYS A 58 3.121 4.478 2.246 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.361 7.257 2.252 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.924 6.763 1.380 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.002 6.125 3.757 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.284 7.163 4.349 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.359 9.092 3.406 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.517 8.208 2.148 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.163 7.424 3.683 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.769 7.932 5.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -1.020 9.473 4.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.478 10.242 4.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.424 9.750 3.045 1.00 0.00 H new ATOM 917 N GLU A 59 6.127 5.369 1.200 1.00 0.00 N ATOM 918 CA GLU A 59 7.094 5.187 0.123 1.00 0.00 C ATOM 919 C GLU A 59 7.418 3.709 -0.074 1.00 0.00 C ATOM 920 O GLU A 59 7.589 3.244 -1.201 1.00 0.00 O ATOM 921 CB GLU A 59 8.375 5.967 0.422 1.00 0.00 C ATOM 922 CG GLU A 59 9.219 6.248 -0.810 1.00 0.00 C ATOM 923 CD GLU A 59 10.370 7.193 -0.527 1.00 0.00 C ATOM 924 OE1 GLU A 59 11.270 6.815 0.252 1.00 0.00 O ATOM 925 OE2 GLU A 59 10.370 8.311 -1.083 1.00 0.00 O ATOM 0 H GLU A 59 6.481 5.891 2.002 1.00 0.00 H new ATOM 0 HA GLU A 59 6.651 5.569 -0.797 1.00 0.00 H new ATOM 0 HB2 GLU A 59 8.112 6.913 0.895 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.972 5.406 1.141 1.00 0.00 H new ATOM 0 HG2 GLU A 59 9.613 5.308 -1.198 1.00 0.00 H new ATOM 0 HG3 GLU A 59 8.587 6.675 -1.589 1.00 0.00 H new ATOM 932 N LYS A 60 7.500 2.976 1.031 1.00 0.00 N ATOM 933 CA LYS A 60 7.804 1.551 0.983 1.00 0.00 C ATOM 934 C LYS A 60 6.744 0.796 0.186 1.00 0.00 C ATOM 935 O LYS A 60 7.066 0.026 -0.719 1.00 0.00 O ATOM 936 CB LYS A 60 7.894 0.980 2.400 1.00 0.00 C ATOM 937 CG LYS A 60 7.838 -0.538 2.449 1.00 0.00 C ATOM 938 CD LYS A 60 7.664 -1.043 3.871 1.00 0.00 C ATOM 939 CE LYS A 60 8.803 -0.585 4.768 1.00 0.00 C ATOM 940 NZ LYS A 60 10.105 -1.185 4.363 1.00 0.00 N ATOM 0 H LYS A 60 7.360 3.346 1.971 1.00 0.00 H new ATOM 0 HA LYS A 60 8.766 1.426 0.486 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.823 1.316 2.860 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.078 1.385 2.998 1.00 0.00 H new ATOM 0 HG2 LYS A 60 7.012 -0.893 1.832 1.00 0.00 H new ATOM 0 HG3 LYS A 60 8.753 -0.951 2.025 1.00 0.00 H new ATOM 0 HD2 LYS A 60 6.716 -0.684 4.272 1.00 0.00 H new ATOM 0 HD3 LYS A 60 7.617 -2.132 3.868 1.00 0.00 H new ATOM 0 HE2 LYS A 60 8.878 0.502 4.733 1.00 0.00 H new ATOM 0 HE3 LYS A 60 8.584 -0.857 5.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 10.828 -0.958 5.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 10.003 -2.217 4.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 10.394 -0.799 3.442 1.00 0.00 H new ATOM 954 N TYR A 61 5.480 1.023 0.527 1.00 0.00 N ATOM 955 CA TYR A 61 4.374 0.363 -0.156 1.00 0.00 C ATOM 956 C TYR A 61 4.295 0.803 -1.615 1.00 0.00 C ATOM 957 O TYR A 61 3.976 0.008 -2.498 1.00 0.00 O ATOM 958 CB TYR A 61 3.055 0.670 0.554 1.00 0.00 C ATOM 959 CG TYR A 61 2.820 -0.171 1.788 1.00 0.00 C ATOM 960 CD1 TYR A 61 2.195 -1.409 1.702 1.00 0.00 C ATOM 961 CD2 TYR A 61 3.226 0.273 3.041 1.00 0.00 C ATOM 962 CE1 TYR A 61 1.980 -2.179 2.828 1.00 0.00 C ATOM 963 CE2 TYR A 61 3.016 -0.492 4.172 1.00 0.00 C ATOM 964 CZ TYR A 61 2.391 -1.717 4.061 1.00 0.00 C ATOM 965 OH TYR A 61 2.179 -2.482 5.184 1.00 0.00 O ATOM 0 H TYR A 61 5.196 1.659 1.272 1.00 0.00 H new ATOM 0 HA TYR A 61 4.552 -0.712 -0.129 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.040 1.723 0.834 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.232 0.514 -0.144 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.872 -1.775 0.739 1.00 0.00 H new ATOM 0 HD2 TYR A 61 3.714 1.232 3.132 1.00 0.00 H new ATOM 0 HE1 TYR A 61 1.492 -3.139 2.744 1.00 0.00 H new ATOM 0 HE2 TYR A 61 3.339 -0.133 5.138 1.00 0.00 H new ATOM 0 HH TYR A 61 2.529 -2.013 5.970 1.00 0.00 H new ATOM 975 N ALA A 62 4.588 2.076 -1.859 1.00 0.00 N ATOM 976 CA ALA A 62 4.554 2.623 -3.210 1.00 0.00 C ATOM 977 C ALA A 62 5.696 2.070 -4.055 1.00 0.00 C ATOM 978 O ALA A 62 5.547 1.867 -5.260 1.00 0.00 O ATOM 979 CB ALA A 62 4.614 4.142 -3.165 1.00 0.00 C ATOM 0 H ALA A 62 4.852 2.748 -1.139 1.00 0.00 H new ATOM 0 HA ALA A 62 3.615 2.321 -3.675 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.588 4.537 -4.180 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.760 4.523 -2.605 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.537 4.455 -2.677 1.00 0.00 H new ATOM 985 N GLU A 63 6.837 1.829 -3.415 1.00 0.00 N ATOM 986 CA GLU A 63 8.004 1.301 -4.111 1.00 0.00 C ATOM 987 C GLU A 63 7.799 -0.164 -4.485 1.00 0.00 C ATOM 988 O GLU A 63 7.955 -0.547 -5.643 1.00 0.00 O ATOM 989 CB GLU A 63 9.253 1.446 -3.239 1.00 0.00 C ATOM 990 CG GLU A 63 10.555 1.330 -4.015 1.00 0.00 C ATOM 991 CD GLU A 63 11.696 2.077 -3.353 1.00 0.00 C ATOM 992 OE1 GLU A 63 11.886 1.906 -2.130 1.00 0.00 O ATOM 993 OE2 GLU A 63 12.400 2.832 -4.057 1.00 0.00 O ATOM 0 H GLU A 63 6.977 1.991 -2.418 1.00 0.00 H new ATOM 0 HA GLU A 63 8.140 1.876 -5.027 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.224 2.413 -2.736 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.234 0.682 -2.462 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.823 0.278 -4.113 1.00 0.00 H new ATOM 0 HG3 GLU A 63 10.409 1.717 -5.023 1.00 0.00 H new ATOM 1000 N MET A 64 7.448 -0.978 -3.494 1.00 0.00 N ATOM 1001 CA MET A 64 7.221 -2.400 -3.719 1.00 0.00 C ATOM 1002 C MET A 64 6.084 -2.618 -4.714 1.00 0.00 C ATOM 1003 O MET A 64 6.115 -3.559 -5.508 1.00 0.00 O ATOM 1004 CB MET A 64 6.900 -3.103 -2.399 1.00 0.00 C ATOM 1005 CG MET A 64 5.673 -2.543 -1.695 1.00 0.00 C ATOM 1006 SD MET A 64 5.531 -3.112 0.010 1.00 0.00 S ATOM 1007 CE MET A 64 5.287 -4.869 -0.238 1.00 0.00 C ATOM 0 H MET A 64 7.315 -0.677 -2.529 1.00 0.00 H new ATOM 0 HA MET A 64 8.133 -2.826 -4.136 1.00 0.00 H new ATOM 0 HB2 MET A 64 6.746 -4.165 -2.590 1.00 0.00 H new ATOM 0 HB3 MET A 64 7.760 -3.020 -1.734 1.00 0.00 H new ATOM 0 HG2 MET A 64 5.717 -1.454 -1.708 1.00 0.00 H new ATOM 0 HG3 MET A 64 4.779 -2.833 -2.246 1.00 0.00 H new ATOM 0 HE1 MET A 64 5.024 -5.337 0.710 1.00 0.00 H new ATOM 0 HE2 MET A 64 4.483 -5.027 -0.956 1.00 0.00 H new ATOM 0 HE3 MET A 64 6.206 -5.314 -0.619 1.00 0.00 H new ATOM 1017 N ALA A 65 5.085 -1.745 -4.664 1.00 0.00 N ATOM 1018 CA ALA A 65 3.940 -1.842 -5.563 1.00 0.00 C ATOM 1019 C ALA A 65 4.337 -1.505 -6.996 1.00 0.00 C ATOM 1020 O ALA A 65 4.019 -2.244 -7.927 1.00 0.00 O ATOM 1021 CB ALA A 65 2.821 -0.923 -5.092 1.00 0.00 C ATOM 0 H ALA A 65 5.044 -0.962 -4.011 1.00 0.00 H new ATOM 0 HA ALA A 65 3.582 -2.871 -5.546 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.973 -1.005 -5.771 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.511 -1.212 -4.088 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.177 0.107 -5.079 1.00 0.00 H new ATOM 1027 N ARG A 66 5.030 -0.383 -7.164 1.00 0.00 N ATOM 1028 CA ARG A 66 5.468 0.052 -8.485 1.00 0.00 C ATOM 1029 C ARG A 66 6.350 -1.006 -9.141 1.00 0.00 C ATOM 1030 O ARG A 66 6.118 -1.398 -10.285 1.00 0.00 O ATOM 1031 CB ARG A 66 6.230 1.375 -8.382 1.00 0.00 C ATOM 1032 CG ARG A 66 5.337 2.571 -8.099 1.00 0.00 C ATOM 1033 CD ARG A 66 6.153 3.800 -7.727 1.00 0.00 C ATOM 1034 NE ARG A 66 6.836 4.374 -8.883 1.00 0.00 N ATOM 1035 CZ ARG A 66 7.386 5.583 -8.885 1.00 0.00 C ATOM 1036 NH1 ARG A 66 7.335 6.341 -7.798 1.00 0.00 N ATOM 1037 NH2 ARG A 66 7.991 6.035 -9.976 1.00 0.00 N ATOM 0 H ARG A 66 5.300 0.240 -6.403 1.00 0.00 H new ATOM 0 HA ARG A 66 4.583 0.197 -9.105 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.976 1.294 -7.592 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.770 1.547 -9.313 1.00 0.00 H new ATOM 0 HG2 ARG A 66 4.729 2.789 -8.977 1.00 0.00 H new ATOM 0 HG3 ARG A 66 4.650 2.330 -7.288 1.00 0.00 H new ATOM 0 HD2 ARG A 66 5.498 4.550 -7.284 1.00 0.00 H new ATOM 0 HD3 ARG A 66 6.888 3.531 -6.968 1.00 0.00 H new ATOM 0 HE ARG A 66 6.894 3.816 -9.735 1.00 0.00 H new ATOM 0 HH11 ARG A 66 6.872 5.996 -6.957 1.00 0.00 H new ATOM 0 HH12 ARG A 66 7.758 7.269 -7.803 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.034 5.454 -10.813 1.00 0.00 H new ATOM 0 HH22 ARG A 66 8.413 6.963 -9.977 1.00 0.00 H new ATOM 1051 N GLU A 67 7.363 -1.461 -8.411 1.00 0.00 N ATOM 1052 CA GLU A 67 8.281 -2.473 -8.923 1.00 0.00 C ATOM 1053 C GLU A 67 7.543 -3.774 -9.224 1.00 0.00 C ATOM 1054 O GLU A 67 7.883 -4.488 -10.167 1.00 0.00 O ATOM 1055 CB GLU A 67 9.404 -2.731 -7.918 1.00 0.00 C ATOM 1056 CG GLU A 67 8.945 -3.459 -6.665 1.00 0.00 C ATOM 1057 CD GLU A 67 10.083 -3.742 -5.705 1.00 0.00 C ATOM 1058 OE1 GLU A 67 11.106 -3.028 -5.767 1.00 0.00 O ATOM 1059 OE2 GLU A 67 9.952 -4.680 -4.889 1.00 0.00 O ATOM 0 H GLU A 67 7.569 -1.145 -7.463 1.00 0.00 H new ATOM 0 HA GLU A 67 8.714 -2.098 -9.850 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.186 -3.316 -8.402 1.00 0.00 H new ATOM 0 HB3 GLU A 67 9.850 -1.778 -7.632 1.00 0.00 H new ATOM 0 HG2 GLU A 67 8.188 -2.861 -6.159 1.00 0.00 H new ATOM 0 HG3 GLU A 67 8.471 -4.399 -6.948 1.00 0.00 H new ATOM 1066 N TRP A 68 6.534 -4.075 -8.415 1.00 0.00 N ATOM 1067 CA TRP A 68 5.748 -5.291 -8.594 1.00 0.00 C ATOM 1068 C TRP A 68 5.009 -5.271 -9.927 1.00 0.00 C ATOM 1069 O TRP A 68 5.041 -6.245 -10.679 1.00 0.00 O ATOM 1070 CB TRP A 68 4.750 -5.451 -7.445 1.00 0.00 C ATOM 1071 CG TRP A 68 3.815 -6.609 -7.629 1.00 0.00 C ATOM 1072 CD1 TRP A 68 4.126 -7.935 -7.534 1.00 0.00 C ATOM 1073 CD2 TRP A 68 2.419 -6.542 -7.937 1.00 0.00 C ATOM 1074 NE1 TRP A 68 3.006 -8.697 -7.767 1.00 0.00 N ATOM 1075 CE2 TRP A 68 1.946 -7.866 -8.016 1.00 0.00 C ATOM 1076 CE3 TRP A 68 1.522 -5.493 -8.154 1.00 0.00 C ATOM 1077 CZ2 TRP A 68 0.617 -8.166 -8.303 1.00 0.00 C ATOM 1078 CZ3 TRP A 68 0.203 -5.792 -8.439 1.00 0.00 C ATOM 1079 CH2 TRP A 68 -0.239 -7.119 -8.510 1.00 0.00 C ATOM 0 H TRP A 68 6.241 -3.495 -7.629 1.00 0.00 H new ATOM 0 HA TRP A 68 6.432 -6.140 -8.593 1.00 0.00 H new ATOM 0 HB2 TRP A 68 5.298 -5.580 -6.512 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.168 -4.535 -7.348 1.00 0.00 H new ATOM 0 HD1 TRP A 68 5.107 -8.327 -7.309 1.00 0.00 H new ATOM 0 HE1 TRP A 68 2.970 -9.716 -7.756 1.00 0.00 H new ATOM 0 HE3 TRP A 68 1.853 -4.467 -8.100 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 0.274 -9.189 -8.360 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 -0.499 -4.989 -8.610 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -1.277 -7.320 -8.733 1.00 0.00 H new ATOM 1090 N ARG A 69 4.347 -4.156 -10.215 1.00 0.00 N ATOM 1091 CA ARG A 69 3.600 -4.011 -11.458 1.00 0.00 C ATOM 1092 C ARG A 69 4.541 -3.994 -12.659 1.00 0.00 C ATOM 1093 O ARG A 69 4.251 -4.594 -13.695 1.00 0.00 O ATOM 1094 CB ARG A 69 2.768 -2.726 -11.432 1.00 0.00 C ATOM 1095 CG ARG A 69 1.467 -2.860 -10.657 1.00 0.00 C ATOM 1096 CD ARG A 69 0.732 -1.531 -10.571 1.00 0.00 C ATOM 1097 NE ARG A 69 -0.150 -1.318 -11.715 1.00 0.00 N ATOM 1098 CZ ARG A 69 0.256 -0.809 -12.872 1.00 0.00 C ATOM 1099 NH1 ARG A 69 1.526 -0.462 -13.037 1.00 0.00 N ATOM 1100 NH2 ARG A 69 -0.605 -0.645 -13.866 1.00 0.00 N ATOM 0 H ARG A 69 4.313 -3.340 -9.604 1.00 0.00 H new ATOM 0 HA ARG A 69 2.932 -4.867 -11.552 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.363 -1.926 -10.991 1.00 0.00 H new ATOM 0 HB3 ARG A 69 2.542 -2.428 -12.456 1.00 0.00 H new ATOM 0 HG2 ARG A 69 0.829 -3.600 -11.140 1.00 0.00 H new ATOM 0 HG3 ARG A 69 1.677 -3.227 -9.652 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.147 -1.499 -9.652 1.00 0.00 H new ATOM 0 HD3 ARG A 69 1.457 -0.719 -10.516 1.00 0.00 H new ATOM 0 HE ARG A 69 -1.133 -1.575 -11.620 1.00 0.00 H new ATOM 0 HH11 ARG A 69 2.192 -0.586 -12.274 1.00 0.00 H new ATOM 0 HH12 ARG A 69 1.836 -0.071 -13.926 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -1.582 -0.910 -13.743 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -0.290 -0.254 -14.754 1.00 0.00 H new ATOM 1114 N ALA A 70 5.667 -3.305 -12.514 1.00 0.00 N ATOM 1115 CA ALA A 70 6.650 -3.212 -13.585 1.00 0.00 C ATOM 1116 C ALA A 70 7.203 -4.588 -13.943 1.00 0.00 C ATOM 1117 O ALA A 70 7.268 -4.954 -15.116 1.00 0.00 O ATOM 1118 CB ALA A 70 7.779 -2.275 -13.185 1.00 0.00 C ATOM 0 H ALA A 70 5.921 -2.802 -11.664 1.00 0.00 H new ATOM 0 HA ALA A 70 6.153 -2.808 -14.467 1.00 0.00 H new ATOM 0 HB1 ALA A 70 8.506 -2.215 -13.995 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.375 -1.282 -12.986 1.00 0.00 H new ATOM 0 HB3 ALA A 70 8.266 -2.655 -12.287 1.00 0.00 H new ATOM 1124 N ALA A 71 7.601 -5.343 -12.925 1.00 0.00 N ATOM 1125 CA ALA A 71 8.147 -6.678 -13.133 1.00 0.00 C ATOM 1126 C ALA A 71 7.074 -7.637 -13.640 1.00 0.00 C ATOM 1127 O ALA A 71 7.357 -8.537 -14.431 1.00 0.00 O ATOM 1128 CB ALA A 71 8.762 -7.204 -11.845 1.00 0.00 C ATOM 0 H ALA A 71 7.556 -5.053 -11.948 1.00 0.00 H new ATOM 0 HA ALA A 71 8.926 -6.611 -13.893 1.00 0.00 H new ATOM 0 HB1 ALA A 71 9.166 -8.202 -12.016 1.00 0.00 H new ATOM 0 HB2 ALA A 71 9.564 -6.538 -11.526 1.00 0.00 H new ATOM 0 HB3 ALA A 71 7.998 -7.250 -11.069 1.00 0.00 H new ATOM 1134 N GLN A 72 5.844 -7.438 -13.178 1.00 0.00 N ATOM 1135 CA GLN A 72 4.730 -8.288 -13.584 1.00 0.00 C ATOM 1136 C GLN A 72 4.254 -7.927 -14.987 1.00 0.00 C ATOM 1137 O GLN A 72 3.677 -8.755 -15.691 1.00 0.00 O ATOM 1138 CB GLN A 72 3.574 -8.158 -12.591 1.00 0.00 C ATOM 1139 CG GLN A 72 3.799 -8.916 -11.293 1.00 0.00 C ATOM 1140 CD GLN A 72 4.120 -10.380 -11.521 1.00 0.00 C ATOM 1141 OE1 GLN A 72 3.425 -11.071 -12.264 1.00 0.00 O ATOM 1142 NE2 GLN A 72 5.179 -10.860 -10.879 1.00 0.00 N ATOM 0 H GLN A 72 5.593 -6.697 -12.523 1.00 0.00 H new ATOM 0 HA GLN A 72 5.078 -9.321 -13.593 1.00 0.00 H new ATOM 0 HB2 GLN A 72 3.418 -7.103 -12.364 1.00 0.00 H new ATOM 0 HB3 GLN A 72 2.660 -8.522 -13.061 1.00 0.00 H new ATOM 0 HG2 GLN A 72 4.616 -8.450 -10.742 1.00 0.00 H new ATOM 0 HG3 GLN A 72 2.908 -8.836 -10.671 1.00 0.00 H new ATOM 0 HE21 GLN A 72 5.727 -10.250 -10.272 1.00 0.00 H new ATOM 0 HE22 GLN A 72 5.444 -11.838 -10.993 1.00 0.00 H new