USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 411 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 33 CYS SG : rot 152:sc= 0.611 USER MOD Set 1.2: A 36 CYS SG : rot 33:sc= 2.02 USER MOD Set 1.3: A 64 CYS SG : rot -69:sc= 0.966 USER MOD Set 1.4: A 67 CYS SG : rot 49:sc= -1.17 USER MOD Set 2.1: A 19 CYS SG : rot 30:sc= 0.538 USER MOD Set 2.2: A 21 CYS SG : rot -70:sc= -1.14 USER MOD Set 2.3: A 23 GLN : amide:sc= 0.152 X(o=-8.3,f=-8.6) USER MOD Set 2.4: A 26 ASN : amide:sc= -5.26! C(o=-8.3!,f=-14!) USER MOD Set 2.5: A 41 HIS :FLIP no HE2:sc= -2.54 F(o=-9!,f=-8.3) USER MOD Set 2.6: A 44 CYS SG : rot 177:sc= -0.0837 USER MOD Set 3.1: A 25 HIS : no HD1:sc= -0.17 X(o=-1,f=-1.2) USER MOD Set 3.2: A 30 MET CE :methyl 149:sc= -0.879 (180deg=-2.94!) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0572 K(o=-0.057,f=-1.4) USER MOD Single : A 32 CYS SG : rot -38:sc= 0.0148 USER MOD Single : A 48 SER OG : rot 180:sc= -0.224 USER MOD Single : A 58 ASN : amide:sc= -0.182 K(o=-0.18,f=-1.9!) USER MOD Single : A 62 TYR OH : rot 141:sc= 0.055 USER MOD Single : A 66 ASN : amide:sc= -0.731 K(o=-0.73,f=-2.3!) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 184 N ALA A 16 -4.353 22.137 8.239 1.00 0.00 N ATOM 185 CA ALA A 16 -3.785 21.116 7.366 1.00 0.00 C ATOM 186 C ALA A 16 -4.723 19.921 7.238 1.00 0.00 C ATOM 187 O ALA A 16 -4.726 19.027 8.085 1.00 0.00 O ATOM 188 CB ALA A 16 -2.428 20.671 7.889 1.00 0.00 C ATOM 0 HA ALA A 16 -3.655 21.551 6.375 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.015 19.909 7.228 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.753 21.526 7.923 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.542 20.259 8.892 1.00 0.00 H new ATOM 194 N LEU A 17 -5.519 19.911 6.174 1.00 0.00 N ATOM 195 CA LEU A 17 -6.462 18.824 5.934 1.00 0.00 C ATOM 196 C LEU A 17 -6.454 18.409 4.467 1.00 0.00 C ATOM 197 O LEU A 17 -6.347 19.250 3.574 1.00 0.00 O ATOM 198 CB LEU A 17 -7.873 19.247 6.348 1.00 0.00 C ATOM 199 CG LEU A 17 -8.012 19.834 7.754 1.00 0.00 C ATOM 200 CD1 LEU A 17 -9.387 20.457 7.938 1.00 0.00 C ATOM 201 CD2 LEU A 17 -7.765 18.762 8.806 1.00 0.00 C ATOM 0 H LEU A 17 -5.530 20.643 5.464 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.153 17.969 6.535 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -8.235 19.984 5.631 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.528 18.379 6.272 1.00 0.00 H new ATOM 0 HG LEU A 17 -7.262 20.615 7.877 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -9.468 20.869 8.944 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.526 21.253 7.207 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -10.154 19.695 7.795 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.868 19.197 9.800 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.492 17.959 8.685 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -6.758 18.361 8.688 1.00 0.00 H new ATOM 213 N TYR A 18 -6.569 17.108 4.225 1.00 0.00 N ATOM 214 CA TYR A 18 -6.575 16.581 2.865 1.00 0.00 C ATOM 215 C TYR A 18 -7.712 15.583 2.673 1.00 0.00 C ATOM 216 O TYR A 18 -8.707 15.877 2.010 1.00 0.00 O ATOM 217 CB TYR A 18 -5.236 15.913 2.549 1.00 0.00 C ATOM 218 CG TYR A 18 -4.134 16.893 2.213 1.00 0.00 C ATOM 219 CD1 TYR A 18 -3.998 17.401 0.927 1.00 0.00 C ATOM 220 CD2 TYR A 18 -3.231 17.312 3.183 1.00 0.00 C ATOM 221 CE1 TYR A 18 -2.993 18.296 0.616 1.00 0.00 C ATOM 222 CE2 TYR A 18 -2.224 18.208 2.880 1.00 0.00 C ATOM 223 CZ TYR A 18 -2.108 18.697 1.596 1.00 0.00 C ATOM 224 OH TYR A 18 -1.107 19.589 1.290 1.00 0.00 O ATOM 0 H TYR A 18 -6.659 16.399 4.953 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.728 17.415 2.180 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.928 15.313 3.405 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.370 15.229 1.711 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.690 17.091 0.158 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.318 16.931 4.190 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.900 18.680 -0.389 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.531 18.524 3.645 1.00 0.00 H new ATOM 0 HH TYR A 18 -0.572 19.768 2.091 1.00 0.00 H new ATOM 234 N CYS A 19 -7.557 14.400 3.257 1.00 0.00 N ATOM 235 CA CYS A 19 -8.569 13.355 3.152 1.00 0.00 C ATOM 236 C CYS A 19 -9.943 13.887 3.551 1.00 0.00 C ATOM 237 O CYS A 19 -10.054 14.948 4.166 1.00 0.00 O ATOM 238 CB CYS A 19 -8.195 12.163 4.035 1.00 0.00 C ATOM 239 SG CYS A 19 -9.279 10.714 3.825 1.00 0.00 S ATOM 0 H CYS A 19 -6.739 14.140 3.809 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.613 13.029 2.113 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.168 11.870 3.816 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -8.222 12.475 5.079 1.00 0.00 H new ATOM 0 HG CYS A 19 -9.736 10.687 2.608 1.00 0.00 H new ATOM 244 N ILE A 20 -10.985 13.142 3.198 1.00 0.00 N ATOM 245 CA ILE A 20 -12.350 13.537 3.520 1.00 0.00 C ATOM 246 C ILE A 20 -12.575 13.559 5.028 1.00 0.00 C ATOM 247 O ILE A 20 -13.425 14.296 5.530 1.00 0.00 O ATOM 248 CB ILE A 20 -13.378 12.591 2.873 1.00 0.00 C ATOM 249 CG1 ILE A 20 -13.024 11.134 3.177 1.00 0.00 C ATOM 250 CG2 ILE A 20 -13.440 12.823 1.370 1.00 0.00 C ATOM 251 CD1 ILE A 20 -14.098 10.152 2.763 1.00 0.00 C ATOM 0 H ILE A 20 -10.910 12.261 2.689 1.00 0.00 H new ATOM 0 HA ILE A 20 -12.490 14.541 3.119 1.00 0.00 H new ATOM 0 HB ILE A 20 -14.360 12.803 3.295 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -12.095 10.880 2.667 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -12.839 11.029 4.246 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -14.171 12.147 0.927 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -13.733 13.854 1.173 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -12.460 12.635 0.932 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -13.779 9.139 3.009 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -15.023 10.380 3.293 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -14.267 10.229 1.689 1.00 0.00 H new ATOM 263 N CYS A 21 -11.806 12.748 5.747 1.00 0.00 N ATOM 264 CA CYS A 21 -11.919 12.674 7.198 1.00 0.00 C ATOM 265 C CYS A 21 -11.189 13.838 7.861 1.00 0.00 C ATOM 266 O CYS A 21 -10.982 13.845 9.075 1.00 0.00 O ATOM 267 CB CYS A 21 -11.353 11.347 7.708 1.00 0.00 C ATOM 268 SG CYS A 21 -9.578 11.118 7.372 1.00 0.00 S ATOM 0 H CYS A 21 -11.097 12.133 5.348 1.00 0.00 H new ATOM 0 HA CYS A 21 -12.976 12.735 7.458 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.520 11.283 8.783 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.907 10.528 7.250 1.00 0.00 H new ATOM 0 HG CYS A 21 -9.397 10.942 6.097 1.00 0.00 H new ATOM 273 N ARG A 22 -10.801 14.822 7.055 1.00 0.00 N ATOM 274 CA ARG A 22 -10.093 15.991 7.562 1.00 0.00 C ATOM 275 C ARG A 22 -8.936 15.576 8.467 1.00 0.00 C ATOM 276 O ARG A 22 -8.848 16.010 9.615 1.00 0.00 O ATOM 277 CB ARG A 22 -11.053 16.901 8.330 1.00 0.00 C ATOM 278 CG ARG A 22 -12.360 17.164 7.599 1.00 0.00 C ATOM 279 CD ARG A 22 -12.132 17.948 6.316 1.00 0.00 C ATOM 280 NE ARG A 22 -13.278 18.788 5.977 1.00 0.00 N ATOM 281 CZ ARG A 22 -13.259 19.702 5.014 1.00 0.00 C ATOM 282 NH1 ARG A 22 -12.160 19.893 4.297 1.00 0.00 N ATOM 283 NH2 ARG A 22 -14.342 20.427 4.765 1.00 0.00 N ATOM 0 H ARG A 22 -10.965 14.832 6.048 1.00 0.00 H new ATOM 0 HA ARG A 22 -9.688 16.537 6.710 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -11.272 16.449 9.298 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -10.559 17.852 8.527 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -12.845 16.216 7.366 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -13.037 17.717 8.250 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.245 18.572 6.425 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -11.936 17.255 5.498 1.00 0.00 H new ATOM 0 HE ARG A 22 -14.140 18.666 6.509 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.326 19.337 4.484 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.149 20.596 3.558 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -15.190 20.282 5.313 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.327 21.129 4.025 1.00 0.00 H new ATOM 297 N GLN A 23 -8.053 14.733 7.941 1.00 0.00 N ATOM 298 CA GLN A 23 -6.903 14.259 8.701 1.00 0.00 C ATOM 299 C GLN A 23 -5.605 14.527 7.947 1.00 0.00 C ATOM 300 O GLN A 23 -5.576 14.606 6.719 1.00 0.00 O ATOM 301 CB GLN A 23 -7.039 12.764 8.993 1.00 0.00 C ATOM 302 CG GLN A 23 -8.037 12.447 10.094 1.00 0.00 C ATOM 303 CD GLN A 23 -7.701 11.169 10.836 1.00 0.00 C ATOM 304 OE1 GLN A 23 -6.856 11.161 11.731 1.00 0.00 O ATOM 305 NE2 GLN A 23 -8.364 10.078 10.468 1.00 0.00 N ATOM 0 H GLN A 23 -8.112 14.364 6.992 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.873 14.804 9.644 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.342 12.250 8.081 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.063 12.367 9.273 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.067 13.276 10.801 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -9.034 12.360 9.662 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.056 10.130 9.721 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.181 9.189 10.933 1.00 0.00 H new ATOM 314 N PRO A 24 -4.503 14.670 8.698 1.00 0.00 N ATOM 315 CA PRO A 24 -3.180 14.930 8.122 1.00 0.00 C ATOM 316 C PRO A 24 -2.628 13.725 7.368 1.00 0.00 C ATOM 317 O PRO A 24 -3.051 12.591 7.596 1.00 0.00 O ATOM 318 CB PRO A 24 -2.314 15.238 9.346 1.00 0.00 C ATOM 319 CG PRO A 24 -2.991 14.539 10.474 1.00 0.00 C ATOM 320 CD PRO A 24 -4.463 14.588 10.168 1.00 0.00 C ATOM 0 HA PRO A 24 -3.207 15.736 7.388 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -1.295 14.877 9.211 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -2.250 16.311 9.526 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -2.644 13.509 10.559 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -2.773 15.028 11.423 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.980 13.701 10.535 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -4.941 15.451 10.632 1.00 0.00 H new ATOM 328 N HIS A 25 -1.682 13.978 6.469 1.00 0.00 N ATOM 329 CA HIS A 25 -1.072 12.912 5.682 1.00 0.00 C ATOM 330 C HIS A 25 -0.226 12.000 6.566 1.00 0.00 C ATOM 331 O HIS A 25 0.891 12.350 6.945 1.00 0.00 O ATOM 332 CB HIS A 25 -0.210 13.503 4.566 1.00 0.00 C ATOM 333 CG HIS A 25 0.031 12.557 3.431 1.00 0.00 C ATOM 334 ND1 HIS A 25 -0.495 12.744 2.170 1.00 0.00 N ATOM 335 CD2 HIS A 25 0.749 11.411 3.371 1.00 0.00 C ATOM 336 CE1 HIS A 25 -0.112 11.753 1.384 1.00 0.00 C ATOM 337 NE2 HIS A 25 0.644 10.930 2.089 1.00 0.00 N ATOM 0 H HIS A 25 -1.322 14.911 6.268 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.871 12.319 5.238 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -0.693 14.402 4.183 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.749 13.809 4.983 1.00 0.00 H new ATOM 0 HD2 HIS A 25 1.302 10.959 4.181 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -0.373 11.636 0.342 1.00 0.00 H new ATOM 0 HE2 HIS A 25 1.079 10.077 1.738 1.00 0.00 H new ATOM 346 N ASN A 26 -0.766 10.830 6.889 1.00 0.00 N ATOM 347 CA ASN A 26 -0.061 9.869 7.730 1.00 0.00 C ATOM 348 C ASN A 26 0.584 8.776 6.883 1.00 0.00 C ATOM 349 O ASN A 26 0.387 8.720 5.669 1.00 0.00 O ATOM 350 CB ASN A 26 -1.022 9.244 8.743 1.00 0.00 C ATOM 351 CG ASN A 26 -2.449 9.193 8.231 1.00 0.00 C ATOM 352 OD1 ASN A 26 -2.698 8.799 7.092 1.00 0.00 O ATOM 353 ND2 ASN A 26 -3.394 9.593 9.074 1.00 0.00 N ATOM 0 H ASN A 26 -1.689 10.524 6.582 1.00 0.00 H new ATOM 0 HA ASN A 26 0.725 10.401 8.266 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -0.688 8.234 8.981 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -0.992 9.817 9.670 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.372 9.581 8.786 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.141 9.912 10.009 1.00 0.00 H new ATOM 360 N ASN A 27 1.353 7.908 7.532 1.00 0.00 N ATOM 361 CA ASN A 27 2.027 6.817 6.838 1.00 0.00 C ATOM 362 C ASN A 27 1.075 6.115 5.874 1.00 0.00 C ATOM 363 O ASN A 27 1.423 5.854 4.722 1.00 0.00 O ATOM 364 CB ASN A 27 2.582 5.809 7.847 1.00 0.00 C ATOM 365 CG ASN A 27 3.978 6.171 8.317 1.00 0.00 C ATOM 366 OD1 ASN A 27 4.471 7.267 8.049 1.00 0.00 O ATOM 367 ND2 ASN A 27 4.622 5.249 9.022 1.00 0.00 N ATOM 0 H ASN A 27 1.525 7.939 8.537 1.00 0.00 H new ATOM 0 HA ASN A 27 2.852 7.239 6.264 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.915 5.755 8.707 1.00 0.00 H new ATOM 0 HB3 ASN A 27 2.600 4.818 7.394 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.564 5.435 9.365 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.175 4.354 9.221 1.00 0.00 H new ATOM 374 N ARG A 28 -0.127 5.813 6.352 1.00 0.00 N ATOM 375 CA ARG A 28 -1.129 5.142 5.533 1.00 0.00 C ATOM 376 C ARG A 28 -1.016 5.573 4.074 1.00 0.00 C ATOM 377 O ARG A 28 -0.611 6.697 3.777 1.00 0.00 O ATOM 378 CB ARG A 28 -2.534 5.444 6.058 1.00 0.00 C ATOM 379 CG ARG A 28 -2.730 5.075 7.519 1.00 0.00 C ATOM 380 CD ARG A 28 -2.524 6.275 8.430 1.00 0.00 C ATOM 381 NE ARG A 28 -1.985 5.889 9.731 1.00 0.00 N ATOM 382 CZ ARG A 28 -2.716 5.345 10.698 1.00 0.00 C ATOM 383 NH1 ARG A 28 -4.010 5.125 10.510 1.00 0.00 N ATOM 384 NH2 ARG A 28 -2.153 5.021 11.855 1.00 0.00 N ATOM 0 H ARG A 28 -0.431 6.022 7.303 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.950 4.068 5.592 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.740 6.507 5.930 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.262 4.903 5.454 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.734 4.676 7.663 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.031 4.285 7.793 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.845 6.981 7.952 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.474 6.791 8.570 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.993 6.046 9.907 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.446 5.373 9.622 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.570 4.707 11.253 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.158 5.190 12.003 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.715 4.603 12.597 1.00 0.00 H new ATOM 398 N PHE A 29 -1.376 4.671 3.166 1.00 0.00 N ATOM 399 CA PHE A 29 -1.313 4.957 1.738 1.00 0.00 C ATOM 400 C PHE A 29 -2.317 6.041 1.356 1.00 0.00 C ATOM 401 O PHE A 29 -3.372 6.171 1.976 1.00 0.00 O ATOM 402 CB PHE A 29 -1.585 3.687 0.930 1.00 0.00 C ATOM 403 CG PHE A 29 -1.560 3.905 -0.556 1.00 0.00 C ATOM 404 CD1 PHE A 29 -0.430 4.412 -1.177 1.00 0.00 C ATOM 405 CD2 PHE A 29 -2.668 3.604 -1.332 1.00 0.00 C ATOM 406 CE1 PHE A 29 -0.404 4.614 -2.544 1.00 0.00 C ATOM 407 CE2 PHE A 29 -2.647 3.803 -2.700 1.00 0.00 C ATOM 408 CZ PHE A 29 -1.515 4.310 -3.306 1.00 0.00 C ATOM 0 H PHE A 29 -1.714 3.736 3.394 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.310 5.318 1.509 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.842 2.934 1.191 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.558 3.287 1.214 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.441 4.652 -0.586 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.557 3.210 -0.863 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.484 5.009 -3.016 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.516 3.562 -3.294 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.498 4.469 -4.374 1.00 0.00 H new ATOM 418 N MET A 30 -1.980 6.817 0.331 1.00 0.00 N ATOM 419 CA MET A 30 -2.852 7.889 -0.135 1.00 0.00 C ATOM 420 C MET A 30 -2.862 7.959 -1.658 1.00 0.00 C ATOM 421 O MET A 30 -1.834 7.753 -2.305 1.00 0.00 O ATOM 422 CB MET A 30 -2.400 9.231 0.446 1.00 0.00 C ATOM 423 CG MET A 30 -2.748 9.405 1.915 1.00 0.00 C ATOM 424 SD MET A 30 -4.371 10.150 2.161 1.00 0.00 S ATOM 425 CE MET A 30 -3.949 11.891 2.153 1.00 0.00 C ATOM 0 H MET A 30 -1.110 6.724 -0.193 1.00 0.00 H new ATOM 0 HA MET A 30 -3.864 7.675 0.207 1.00 0.00 H new ATOM 0 HB2 MET A 30 -1.321 9.326 0.323 1.00 0.00 H new ATOM 0 HB3 MET A 30 -2.858 10.038 -0.126 1.00 0.00 H new ATOM 0 HG2 MET A 30 -2.720 8.434 2.408 1.00 0.00 H new ATOM 0 HG3 MET A 30 -1.991 10.027 2.392 1.00 0.00 H new ATOM 0 HE1 MET A 30 -4.783 12.466 1.751 1.00 0.00 H new ATOM 0 HE2 MET A 30 -3.740 12.219 3.171 1.00 0.00 H new ATOM 0 HE3 MET A 30 -3.067 12.049 1.532 1.00 0.00 H new ATOM 435 N ILE A 31 -4.028 8.249 -2.225 1.00 0.00 N ATOM 436 CA ILE A 31 -4.170 8.345 -3.673 1.00 0.00 C ATOM 437 C ILE A 31 -4.908 9.620 -4.068 1.00 0.00 C ATOM 438 O ILE A 31 -5.750 10.119 -3.321 1.00 0.00 O ATOM 439 CB ILE A 31 -4.923 7.131 -4.247 1.00 0.00 C ATOM 440 CG1 ILE A 31 -6.418 7.237 -3.938 1.00 0.00 C ATOM 441 CG2 ILE A 31 -4.351 5.838 -3.684 1.00 0.00 C ATOM 442 CD1 ILE A 31 -6.746 7.056 -2.472 1.00 0.00 C ATOM 0 H ILE A 31 -4.888 8.422 -1.704 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.163 8.366 -4.089 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.795 7.122 -5.329 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -6.780 8.211 -4.266 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -6.955 6.486 -4.518 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -4.894 4.989 -4.099 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.297 5.760 -3.950 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -4.452 5.838 -2.599 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -7.823 7.144 -2.327 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -6.414 6.071 -2.144 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -6.237 7.823 -1.888 1.00 0.00 H new ATOM 454 N CYS A 32 -4.587 10.141 -5.248 1.00 0.00 N ATOM 455 CA CYS A 32 -5.220 11.357 -5.744 1.00 0.00 C ATOM 456 C CYS A 32 -6.377 11.025 -6.680 1.00 0.00 C ATOM 457 O CYS A 32 -6.169 10.575 -7.807 1.00 0.00 O ATOM 458 CB CYS A 32 -4.195 12.230 -6.470 1.00 0.00 C ATOM 459 SG CYS A 32 -4.890 13.731 -7.201 1.00 0.00 S ATOM 0 H CYS A 32 -3.892 9.740 -5.878 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.615 11.907 -4.889 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.410 12.511 -5.768 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.723 11.640 -7.256 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.066 13.471 -7.690 1.00 0.00 H new ATOM 465 N CYS A 33 -7.598 11.249 -6.206 1.00 0.00 N ATOM 466 CA CYS A 33 -8.790 10.972 -6.998 1.00 0.00 C ATOM 467 C CYS A 33 -8.813 11.826 -8.262 1.00 0.00 C ATOM 468 O CYS A 33 -8.244 12.917 -8.297 1.00 0.00 O ATOM 469 CB CYS A 33 -10.050 11.231 -6.171 1.00 0.00 C ATOM 470 SG CYS A 33 -11.596 10.724 -6.991 1.00 0.00 S ATOM 0 H CYS A 33 -7.788 11.622 -5.276 1.00 0.00 H new ATOM 0 HA CYS A 33 -8.766 9.922 -7.290 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -9.964 10.701 -5.222 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -10.107 12.294 -5.938 1.00 0.00 H new ATOM 0 HG CYS A 33 -12.481 10.408 -6.092 1.00 0.00 H new ATOM 475 N ASP A 34 -9.476 11.323 -9.298 1.00 0.00 N ATOM 476 CA ASP A 34 -9.575 12.040 -10.564 1.00 0.00 C ATOM 477 C ASP A 34 -10.835 12.899 -10.604 1.00 0.00 C ATOM 478 O ASP A 34 -10.890 13.904 -11.313 1.00 0.00 O ATOM 479 CB ASP A 34 -9.576 11.055 -11.734 1.00 0.00 C ATOM 480 CG ASP A 34 -9.364 11.741 -13.069 1.00 0.00 C ATOM 481 OD1 ASP A 34 -10.320 12.367 -13.572 1.00 0.00 O ATOM 482 OD2 ASP A 34 -8.243 11.651 -13.611 1.00 0.00 O ATOM 0 H ASP A 34 -9.953 10.421 -9.286 1.00 0.00 H new ATOM 0 HA ASP A 34 -8.708 12.694 -10.652 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.792 10.313 -11.581 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -10.524 10.517 -11.752 1.00 0.00 H new ATOM 487 N ARG A 35 -11.845 12.495 -9.841 1.00 0.00 N ATOM 488 CA ARG A 35 -13.106 13.226 -9.792 1.00 0.00 C ATOM 489 C ARG A 35 -13.069 14.300 -8.709 1.00 0.00 C ATOM 490 O ARG A 35 -13.646 15.376 -8.867 1.00 0.00 O ATOM 491 CB ARG A 35 -14.267 12.265 -9.532 1.00 0.00 C ATOM 492 CG ARG A 35 -14.820 11.622 -10.794 1.00 0.00 C ATOM 493 CD ARG A 35 -15.979 12.424 -11.366 1.00 0.00 C ATOM 494 NE ARG A 35 -15.519 13.543 -12.184 1.00 0.00 N ATOM 495 CZ ARG A 35 -16.289 14.176 -13.062 1.00 0.00 C ATOM 496 NH1 ARG A 35 -17.550 13.803 -13.233 1.00 0.00 N ATOM 497 NH2 ARG A 35 -15.799 15.186 -13.770 1.00 0.00 N ATOM 0 H ARG A 35 -11.815 11.666 -9.248 1.00 0.00 H new ATOM 0 HA ARG A 35 -13.254 13.711 -10.757 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -13.934 11.482 -8.851 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -15.069 12.805 -9.028 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -14.029 11.542 -11.539 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -15.152 10.608 -10.571 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -16.610 11.770 -11.968 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -16.597 12.801 -10.551 1.00 0.00 H new ATOM 0 HE ARG A 35 -14.554 13.855 -12.075 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -17.931 13.028 -12.690 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -18.139 14.291 -13.908 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -14.830 15.477 -13.640 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -16.391 15.671 -14.444 1.00 0.00 H new ATOM 511 N CYS A 36 -12.387 14.001 -7.609 1.00 0.00 N ATOM 512 CA CYS A 36 -12.275 14.940 -6.499 1.00 0.00 C ATOM 513 C CYS A 36 -10.960 15.712 -6.570 1.00 0.00 C ATOM 514 O CYS A 36 -10.864 16.838 -6.083 1.00 0.00 O ATOM 515 CB CYS A 36 -12.371 14.198 -5.164 1.00 0.00 C ATOM 516 SG CYS A 36 -13.920 13.265 -4.942 1.00 0.00 S ATOM 0 H CYS A 36 -11.903 13.115 -7.462 1.00 0.00 H new ATOM 0 HA CYS A 36 -13.098 15.651 -6.573 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -11.530 13.510 -5.082 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -12.274 14.919 -4.352 1.00 0.00 H new ATOM 0 HG CYS A 36 -14.324 12.814 -6.093 1.00 0.00 H new ATOM 521 N GLU A 37 -9.952 15.098 -7.182 1.00 0.00 N ATOM 522 CA GLU A 37 -8.644 15.728 -7.316 1.00 0.00 C ATOM 523 C GLU A 37 -8.024 15.992 -5.947 1.00 0.00 C ATOM 524 O GLU A 37 -7.223 16.912 -5.784 1.00 0.00 O ATOM 525 CB GLU A 37 -8.763 17.040 -8.095 1.00 0.00 C ATOM 526 CG GLU A 37 -8.942 16.845 -9.591 1.00 0.00 C ATOM 527 CD GLU A 37 -8.717 18.122 -10.377 1.00 0.00 C ATOM 528 OE1 GLU A 37 -7.556 18.393 -10.751 1.00 0.00 O ATOM 529 OE2 GLU A 37 -9.702 18.851 -10.618 1.00 0.00 O ATOM 0 H GLU A 37 -10.016 14.166 -7.592 1.00 0.00 H new ATOM 0 HA GLU A 37 -7.995 15.045 -7.864 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.609 17.608 -7.707 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -7.870 17.639 -7.919 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.247 16.081 -9.940 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.948 16.474 -9.787 1.00 0.00 H new ATOM 536 N GLU A 38 -8.401 15.177 -4.967 1.00 0.00 N ATOM 537 CA GLU A 38 -7.882 15.323 -3.611 1.00 0.00 C ATOM 538 C GLU A 38 -7.161 14.054 -3.165 1.00 0.00 C ATOM 539 O GLU A 38 -7.166 13.045 -3.870 1.00 0.00 O ATOM 540 CB GLU A 38 -9.019 15.646 -2.639 1.00 0.00 C ATOM 541 CG GLU A 38 -9.496 17.086 -2.718 1.00 0.00 C ATOM 542 CD GLU A 38 -8.667 18.023 -1.861 1.00 0.00 C ATOM 543 OE1 GLU A 38 -7.525 17.656 -1.513 1.00 0.00 O ATOM 544 OE2 GLU A 38 -9.161 19.124 -1.538 1.00 0.00 O ATOM 0 H GLU A 38 -9.063 14.410 -5.086 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.167 16.146 -3.609 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -9.859 14.982 -2.842 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.687 15.437 -1.622 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -9.460 17.420 -3.755 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -10.538 17.137 -2.403 1.00 0.00 H new ATOM 551 N TRP A 39 -6.544 14.114 -1.991 1.00 0.00 N ATOM 552 CA TRP A 39 -5.818 12.970 -1.450 1.00 0.00 C ATOM 553 C TRP A 39 -6.609 12.303 -0.331 1.00 0.00 C ATOM 554 O TRP A 39 -6.947 12.939 0.668 1.00 0.00 O ATOM 555 CB TRP A 39 -4.447 13.409 -0.932 1.00 0.00 C ATOM 556 CG TRP A 39 -3.510 13.837 -2.020 1.00 0.00 C ATOM 557 CD1 TRP A 39 -3.164 15.118 -2.346 1.00 0.00 C ATOM 558 CD2 TRP A 39 -2.801 12.985 -2.926 1.00 0.00 C ATOM 559 NE1 TRP A 39 -2.282 15.112 -3.400 1.00 0.00 N ATOM 560 CE2 TRP A 39 -2.043 13.816 -3.773 1.00 0.00 C ATOM 561 CE3 TRP A 39 -2.730 11.600 -3.101 1.00 0.00 C ATOM 562 CZ2 TRP A 39 -1.228 13.306 -4.781 1.00 0.00 C ATOM 563 CZ3 TRP A 39 -1.921 11.096 -4.102 1.00 0.00 C ATOM 564 CH2 TRP A 39 -1.178 11.947 -4.930 1.00 0.00 C ATOM 0 H TRP A 39 -6.531 14.942 -1.395 1.00 0.00 H new ATOM 0 HA TRP A 39 -5.680 12.246 -2.253 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -4.578 14.233 -0.231 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -3.996 12.587 -0.377 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -3.530 16.004 -1.849 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -1.872 15.939 -3.834 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -3.297 10.936 -2.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -0.656 13.960 -5.422 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -1.861 10.028 -4.248 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -0.553 11.522 -5.701 1.00 0.00 H new ATOM 575 N PHE A 40 -6.901 11.018 -0.503 1.00 0.00 N ATOM 576 CA PHE A 40 -7.654 10.265 0.494 1.00 0.00 C ATOM 577 C PHE A 40 -6.855 9.061 0.983 1.00 0.00 C ATOM 578 O PHE A 40 -5.913 8.617 0.325 1.00 0.00 O ATOM 579 CB PHE A 40 -8.991 9.801 -0.089 1.00 0.00 C ATOM 580 CG PHE A 40 -9.747 10.890 -0.795 1.00 0.00 C ATOM 581 CD1 PHE A 40 -10.147 12.028 -0.113 1.00 0.00 C ATOM 582 CD2 PHE A 40 -10.058 10.776 -2.140 1.00 0.00 C ATOM 583 CE1 PHE A 40 -10.843 13.032 -0.760 1.00 0.00 C ATOM 584 CE2 PHE A 40 -10.754 11.777 -2.792 1.00 0.00 C ATOM 585 CZ PHE A 40 -11.147 12.906 -2.101 1.00 0.00 C ATOM 0 H PHE A 40 -6.628 10.476 -1.323 1.00 0.00 H new ATOM 0 HA PHE A 40 -7.844 10.922 1.343 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -8.810 8.984 -0.787 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -9.610 9.402 0.715 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -9.912 12.132 0.936 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -9.753 9.895 -2.686 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -11.149 13.914 -0.217 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -10.990 11.676 -3.841 1.00 0.00 H new ATOM 0 HZ PHE A 40 -11.691 13.689 -2.608 1.00 0.00 H new ATOM 595 N HIS A 41 -7.236 8.537 2.144 1.00 0.00 N ATOM 596 CA HIS A 41 -6.556 7.385 2.723 1.00 0.00 C ATOM 597 C HIS A 41 -7.100 6.084 2.141 1.00 0.00 C ATOM 598 O HIS A 41 -8.303 5.830 2.179 1.00 0.00 O ATOM 599 CB HIS A 41 -6.715 7.382 4.244 1.00 0.00 C ATOM 600 CG HIS A 41 -6.085 8.564 4.914 1.00 0.00 C ATOM 601 ND1 HIS A 41 -4.819 9.039 4.864 1.00 0.00 N flip ATOM 602 CD2 HIS A 41 -6.777 9.410 5.755 1.00 0.00 C flip ATOM 603 CE1 HIS A 41 -4.769 10.152 5.667 1.00 0.00 C flip ATOM 604 NE2 HIS A 41 -5.964 10.354 6.193 1.00 0.00 N flip ATOM 0 H HIS A 41 -8.012 8.893 2.702 1.00 0.00 H new ATOM 0 HA HIS A 41 -5.497 7.459 2.476 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -7.777 7.358 4.490 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -6.274 6.469 4.645 1.00 0.00 H new ATOM 0 HD1 HIS A 41 -4.045 8.644 4.329 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -7.821 9.315 6.015 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -3.895 10.763 5.840 1.00 0.00 H new ATOM 612 N GLY A 42 -6.204 5.262 1.601 1.00 0.00 N ATOM 613 CA GLY A 42 -6.614 3.998 1.018 1.00 0.00 C ATOM 614 C GLY A 42 -7.740 3.341 1.791 1.00 0.00 C ATOM 615 O GLY A 42 -8.796 3.044 1.231 1.00 0.00 O ATOM 0 H GLY A 42 -5.202 5.449 1.557 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -6.932 4.162 -0.012 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.759 3.323 0.984 1.00 0.00 H new ATOM 619 N ASP A 43 -7.516 3.111 3.080 1.00 0.00 N ATOM 620 CA ASP A 43 -8.520 2.484 3.931 1.00 0.00 C ATOM 621 C ASP A 43 -9.833 3.260 3.885 1.00 0.00 C ATOM 622 O ASP A 43 -10.897 2.688 3.649 1.00 0.00 O ATOM 623 CB ASP A 43 -8.015 2.395 5.372 1.00 0.00 C ATOM 624 CG ASP A 43 -9.120 2.053 6.352 1.00 0.00 C ATOM 625 OD1 ASP A 43 -9.945 1.172 6.032 1.00 0.00 O ATOM 626 OD2 ASP A 43 -9.160 2.666 7.439 1.00 0.00 O ATOM 0 H ASP A 43 -6.647 3.350 3.559 1.00 0.00 H new ATOM 0 HA ASP A 43 -8.701 1.477 3.556 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -7.232 1.639 5.434 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.563 3.346 5.655 1.00 0.00 H new ATOM 631 N CYS A 44 -9.750 4.567 4.113 1.00 0.00 N ATOM 632 CA CYS A 44 -10.930 5.422 4.100 1.00 0.00 C ATOM 633 C CYS A 44 -11.743 5.208 2.826 1.00 0.00 C ATOM 634 O CYS A 44 -12.967 5.089 2.871 1.00 0.00 O ATOM 635 CB CYS A 44 -10.521 6.892 4.216 1.00 0.00 C ATOM 636 SG CYS A 44 -10.267 7.460 5.928 1.00 0.00 S ATOM 0 H CYS A 44 -8.877 5.057 4.309 1.00 0.00 H new ATOM 0 HA CYS A 44 -11.551 5.155 4.955 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -9.601 7.048 3.653 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -11.289 7.510 3.750 1.00 0.00 H new ATOM 0 HG CYS A 44 -9.859 8.694 5.920 1.00 0.00 H new ATOM 641 N VAL A 45 -11.052 5.159 1.691 1.00 0.00 N ATOM 642 CA VAL A 45 -11.709 4.958 0.405 1.00 0.00 C ATOM 643 C VAL A 45 -11.624 3.500 -0.033 1.00 0.00 C ATOM 644 O VAL A 45 -11.855 3.176 -1.197 1.00 0.00 O ATOM 645 CB VAL A 45 -11.088 5.848 -0.687 1.00 0.00 C ATOM 646 CG1 VAL A 45 -11.250 7.318 -0.334 1.00 0.00 C ATOM 647 CG2 VAL A 45 -9.621 5.498 -0.889 1.00 0.00 C ATOM 0 H VAL A 45 -10.038 5.256 1.636 1.00 0.00 H new ATOM 0 HA VAL A 45 -12.755 5.234 0.537 1.00 0.00 H new ATOM 0 HB VAL A 45 -11.614 5.664 -1.624 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -10.805 7.931 -1.117 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -12.310 7.556 -0.245 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -10.751 7.522 0.614 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -9.198 6.137 -1.664 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -9.078 5.652 0.044 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -9.534 4.454 -1.191 1.00 0.00 H new ATOM 657 N GLY A 46 -11.290 2.623 0.909 1.00 0.00 N ATOM 658 CA GLY A 46 -11.180 1.209 0.601 1.00 0.00 C ATOM 659 C GLY A 46 -9.878 0.866 -0.095 1.00 0.00 C ATOM 660 O GLY A 46 -9.203 -0.095 0.276 1.00 0.00 O ATOM 0 H GLY A 46 -11.094 2.867 1.880 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -11.258 0.633 1.523 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -12.016 0.912 -0.032 1.00 0.00 H new ATOM 664 N ILE A 47 -9.524 1.652 -1.106 1.00 0.00 N ATOM 665 CA ILE A 47 -8.294 1.426 -1.855 1.00 0.00 C ATOM 666 C ILE A 47 -7.189 0.896 -0.948 1.00 0.00 C ATOM 667 O ILE A 47 -6.953 1.427 0.137 1.00 0.00 O ATOM 668 CB ILE A 47 -7.806 2.717 -2.539 1.00 0.00 C ATOM 669 CG1 ILE A 47 -8.768 3.122 -3.658 1.00 0.00 C ATOM 670 CG2 ILE A 47 -6.399 2.528 -3.085 1.00 0.00 C ATOM 671 CD1 ILE A 47 -8.742 2.185 -4.845 1.00 0.00 C ATOM 0 H ILE A 47 -10.072 2.451 -1.425 1.00 0.00 H new ATOM 0 HA ILE A 47 -8.522 0.683 -2.620 1.00 0.00 H new ATOM 0 HB ILE A 47 -7.783 3.517 -1.799 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -9.781 3.161 -3.258 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -8.519 4.128 -3.994 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -6.068 3.449 -3.565 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -5.722 2.282 -2.267 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.397 1.718 -3.814 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -9.448 2.533 -5.599 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -7.738 2.164 -5.270 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -9.021 1.182 -4.523 1.00 0.00 H new ATOM 683 N SER A 48 -6.513 -0.155 -1.402 1.00 0.00 N ATOM 684 CA SER A 48 -5.432 -0.760 -0.631 1.00 0.00 C ATOM 685 C SER A 48 -4.072 -0.313 -1.159 1.00 0.00 C ATOM 686 O SER A 48 -3.968 0.215 -2.266 1.00 0.00 O ATOM 687 CB SER A 48 -5.535 -2.285 -0.680 1.00 0.00 C ATOM 688 OG SER A 48 -5.318 -2.770 -1.994 1.00 0.00 O ATOM 0 H SER A 48 -6.694 -0.605 -2.299 1.00 0.00 H new ATOM 0 HA SER A 48 -5.527 -0.430 0.403 1.00 0.00 H new ATOM 0 HB2 SER A 48 -4.803 -2.724 -0.002 1.00 0.00 H new ATOM 0 HB3 SER A 48 -6.520 -2.597 -0.332 1.00 0.00 H new ATOM 0 HG SER A 48 -5.388 -3.748 -1.998 1.00 0.00 H new ATOM 694 N GLU A 49 -3.034 -0.530 -0.358 1.00 0.00 N ATOM 695 CA GLU A 49 -1.680 -0.149 -0.744 1.00 0.00 C ATOM 696 C GLU A 49 -1.273 -0.832 -2.046 1.00 0.00 C ATOM 697 O GLU A 49 -0.629 -0.227 -2.903 1.00 0.00 O ATOM 698 CB GLU A 49 -0.689 -0.508 0.365 1.00 0.00 C ATOM 699 CG GLU A 49 0.606 0.284 0.304 1.00 0.00 C ATOM 700 CD GLU A 49 1.637 -0.207 1.302 1.00 0.00 C ATOM 701 OE1 GLU A 49 1.685 -1.430 1.551 1.00 0.00 O ATOM 702 OE2 GLU A 49 2.395 0.631 1.833 1.00 0.00 O ATOM 0 H GLU A 49 -3.104 -0.967 0.561 1.00 0.00 H new ATOM 0 HA GLU A 49 -1.664 0.930 -0.900 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.163 -0.340 1.332 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -0.458 -1.571 0.304 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.020 0.219 -0.702 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.394 1.336 0.494 1.00 0.00 H new ATOM 709 N ALA A 50 -1.652 -2.098 -2.187 1.00 0.00 N ATOM 710 CA ALA A 50 -1.328 -2.865 -3.384 1.00 0.00 C ATOM 711 C ALA A 50 -2.132 -2.375 -4.583 1.00 0.00 C ATOM 712 O ALA A 50 -1.602 -2.244 -5.686 1.00 0.00 O ATOM 713 CB ALA A 50 -1.580 -4.346 -3.146 1.00 0.00 C ATOM 0 H ALA A 50 -2.184 -2.615 -1.487 1.00 0.00 H new ATOM 0 HA ALA A 50 -0.271 -2.719 -3.605 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -1.334 -4.906 -4.048 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -0.957 -4.693 -2.322 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -2.630 -4.501 -2.898 1.00 0.00 H new ATOM 719 N ARG A 51 -3.415 -2.107 -4.360 1.00 0.00 N ATOM 720 CA ARG A 51 -4.293 -1.634 -5.424 1.00 0.00 C ATOM 721 C ARG A 51 -3.693 -0.417 -6.123 1.00 0.00 C ATOM 722 O ARG A 51 -3.390 -0.459 -7.314 1.00 0.00 O ATOM 723 CB ARG A 51 -5.671 -1.283 -4.859 1.00 0.00 C ATOM 724 CG ARG A 51 -6.757 -1.190 -5.918 1.00 0.00 C ATOM 725 CD ARG A 51 -7.478 -2.517 -6.095 1.00 0.00 C ATOM 726 NE ARG A 51 -8.810 -2.345 -6.669 1.00 0.00 N ATOM 727 CZ ARG A 51 -9.866 -1.945 -5.969 1.00 0.00 C ATOM 728 NH1 ARG A 51 -9.745 -1.679 -4.676 1.00 0.00 N ATOM 729 NH2 ARG A 51 -11.045 -1.812 -6.563 1.00 0.00 N ATOM 0 H ARG A 51 -3.869 -2.209 -3.452 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.401 -2.435 -6.155 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -5.956 -2.036 -4.124 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -5.607 -0.331 -4.332 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -7.475 -0.419 -5.638 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.316 -0.885 -6.867 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.887 -3.167 -6.740 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -7.561 -3.016 -5.129 1.00 0.00 H new ATOM 0 HE ARG A 51 -8.936 -2.543 -7.662 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.840 -1.781 -4.217 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -10.557 -1.372 -4.140 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -11.141 -2.017 -7.558 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -11.855 -1.505 -6.025 1.00 0.00 H new ATOM 743 N GLY A 52 -3.526 0.668 -5.371 1.00 0.00 N ATOM 744 CA GLY A 52 -2.964 1.881 -5.935 1.00 0.00 C ATOM 745 C GLY A 52 -1.663 1.630 -6.672 1.00 0.00 C ATOM 746 O GLY A 52 -1.517 2.009 -7.834 1.00 0.00 O ATOM 0 H GLY A 52 -3.770 0.728 -4.382 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -3.685 2.328 -6.619 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.792 2.603 -5.137 1.00 0.00 H new ATOM 750 N ARG A 53 -0.715 0.991 -5.995 1.00 0.00 N ATOM 751 CA ARG A 53 0.581 0.692 -6.592 1.00 0.00 C ATOM 752 C ARG A 53 0.430 0.331 -8.067 1.00 0.00 C ATOM 753 O ARG A 53 1.113 0.890 -8.927 1.00 0.00 O ATOM 754 CB ARG A 53 1.259 -0.456 -5.842 1.00 0.00 C ATOM 755 CG ARG A 53 1.966 -0.018 -4.569 1.00 0.00 C ATOM 756 CD ARG A 53 3.344 0.552 -4.865 1.00 0.00 C ATOM 757 NE ARG A 53 4.176 0.625 -3.667 1.00 0.00 N ATOM 758 CZ ARG A 53 5.278 1.360 -3.581 1.00 0.00 C ATOM 759 NH1 ARG A 53 5.680 2.083 -4.617 1.00 0.00 N ATOM 760 NH2 ARG A 53 5.982 1.375 -2.456 1.00 0.00 N ATOM 0 H ARG A 53 -0.820 0.670 -5.032 1.00 0.00 H new ATOM 0 HA ARG A 53 1.203 1.584 -6.516 1.00 0.00 H new ATOM 0 HB2 ARG A 53 0.510 -1.208 -5.592 1.00 0.00 H new ATOM 0 HB3 ARG A 53 1.982 -0.934 -6.503 1.00 0.00 H new ATOM 0 HG2 ARG A 53 1.363 0.732 -4.056 1.00 0.00 H new ATOM 0 HG3 ARG A 53 2.060 -0.868 -3.893 1.00 0.00 H new ATOM 0 HD2 ARG A 53 3.839 -0.067 -5.613 1.00 0.00 H new ATOM 0 HD3 ARG A 53 3.239 1.548 -5.295 1.00 0.00 H new ATOM 0 HE ARG A 53 3.895 0.081 -2.851 1.00 0.00 H new ATOM 0 HH11 ARG A 53 5.142 2.076 -5.484 1.00 0.00 H new ATOM 0 HH12 ARG A 53 6.527 2.647 -4.547 1.00 0.00 H new ATOM 0 HH21 ARG A 53 5.677 0.821 -1.656 1.00 0.00 H new ATOM 0 HH22 ARG A 53 6.829 1.940 -2.392 1.00 0.00 H new ATOM 774 N LEU A 54 -0.467 -0.606 -8.353 1.00 0.00 N ATOM 775 CA LEU A 54 -0.707 -1.042 -9.724 1.00 0.00 C ATOM 776 C LEU A 54 -1.467 0.023 -10.509 1.00 0.00 C ATOM 777 O LEU A 54 -1.087 0.374 -11.626 1.00 0.00 O ATOM 778 CB LEU A 54 -1.493 -2.355 -9.732 1.00 0.00 C ATOM 779 CG LEU A 54 -0.673 -3.628 -9.519 1.00 0.00 C ATOM 780 CD1 LEU A 54 -1.589 -4.820 -9.288 1.00 0.00 C ATOM 781 CD2 LEU A 54 0.242 -3.879 -10.709 1.00 0.00 C ATOM 0 H LEU A 54 -1.040 -1.078 -7.654 1.00 0.00 H new ATOM 0 HA LEU A 54 0.259 -1.200 -10.203 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.256 -2.304 -8.955 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -2.014 -2.438 -10.686 1.00 0.00 H new ATOM 0 HG LEU A 54 -0.054 -3.494 -8.632 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -0.988 -5.717 -9.138 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -2.202 -4.642 -8.404 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -2.235 -4.956 -10.156 1.00 0.00 H new ATOM 0 HD21 LEU A 54 0.818 -4.789 -10.540 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -0.358 -3.992 -11.612 1.00 0.00 H new ATOM 0 HD23 LEU A 54 0.923 -3.036 -10.829 1.00 0.00 H new ATOM 793 N LEU A 55 -2.540 0.534 -9.916 1.00 0.00 N ATOM 794 CA LEU A 55 -3.353 1.562 -10.558 1.00 0.00 C ATOM 795 C LEU A 55 -2.475 2.662 -11.145 1.00 0.00 C ATOM 796 O LEU A 55 -2.901 3.403 -12.030 1.00 0.00 O ATOM 797 CB LEU A 55 -4.339 2.161 -9.555 1.00 0.00 C ATOM 798 CG LEU A 55 -5.351 1.189 -8.947 1.00 0.00 C ATOM 799 CD1 LEU A 55 -5.841 1.702 -7.601 1.00 0.00 C ATOM 800 CD2 LEU A 55 -6.521 0.974 -9.896 1.00 0.00 C ATOM 0 H LEU A 55 -2.868 0.254 -8.992 1.00 0.00 H new ATOM 0 HA LEU A 55 -3.910 1.095 -11.370 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -3.770 2.616 -8.744 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -4.887 2.963 -10.049 1.00 0.00 H new ATOM 0 HG LEU A 55 -4.856 0.231 -8.790 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -6.560 0.998 -7.183 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -4.995 1.804 -6.921 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -6.319 2.673 -7.734 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.231 0.280 -9.447 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -7.016 1.927 -10.086 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.156 0.562 -10.836 1.00 0.00 H new ATOM 812 N GLU A 56 -1.246 2.761 -10.646 1.00 0.00 N ATOM 813 CA GLU A 56 -0.308 3.771 -11.122 1.00 0.00 C ATOM 814 C GLU A 56 0.434 3.282 -12.363 1.00 0.00 C ATOM 815 O GLU A 56 0.199 3.766 -13.471 1.00 0.00 O ATOM 816 CB GLU A 56 0.694 4.127 -10.023 1.00 0.00 C ATOM 817 CG GLU A 56 0.249 5.285 -9.145 1.00 0.00 C ATOM 818 CD GLU A 56 1.134 5.468 -7.927 1.00 0.00 C ATOM 819 OE1 GLU A 56 2.128 6.218 -8.023 1.00 0.00 O ATOM 820 OE2 GLU A 56 0.833 4.860 -6.879 1.00 0.00 O ATOM 0 H GLU A 56 -0.878 2.155 -9.913 1.00 0.00 H new ATOM 0 HA GLU A 56 -0.877 4.662 -11.387 1.00 0.00 H new ATOM 0 HB2 GLU A 56 0.860 3.250 -9.397 1.00 0.00 H new ATOM 0 HB3 GLU A 56 1.650 4.377 -10.482 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.252 6.203 -9.732 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -0.778 5.117 -8.821 1.00 0.00 H new ATOM 827 N ARG A 57 1.330 2.321 -12.169 1.00 0.00 N ATOM 828 CA ARG A 57 2.108 1.768 -13.271 1.00 0.00 C ATOM 829 C ARG A 57 1.199 1.357 -14.426 1.00 0.00 C ATOM 830 O ARG A 57 1.429 1.735 -15.574 1.00 0.00 O ATOM 831 CB ARG A 57 2.921 0.562 -12.795 1.00 0.00 C ATOM 832 CG ARG A 57 2.092 -0.480 -12.062 1.00 0.00 C ATOM 833 CD ARG A 57 2.969 -1.571 -11.466 1.00 0.00 C ATOM 834 NE ARG A 57 3.746 -2.267 -12.487 1.00 0.00 N ATOM 835 CZ ARG A 57 4.958 -1.886 -12.876 1.00 0.00 C ATOM 836 NH1 ARG A 57 5.528 -0.820 -12.331 1.00 0.00 N ATOM 837 NH2 ARG A 57 5.602 -2.572 -13.812 1.00 0.00 N ATOM 0 H ARG A 57 1.536 1.909 -11.259 1.00 0.00 H new ATOM 0 HA ARG A 57 2.790 2.541 -13.625 1.00 0.00 H new ATOM 0 HB2 ARG A 57 3.399 0.094 -13.656 1.00 0.00 H new ATOM 0 HB3 ARG A 57 3.718 0.909 -12.137 1.00 0.00 H new ATOM 0 HG2 ARG A 57 1.519 0.001 -11.269 1.00 0.00 H new ATOM 0 HG3 ARG A 57 1.373 -0.925 -12.750 1.00 0.00 H new ATOM 0 HD2 ARG A 57 3.645 -1.132 -10.732 1.00 0.00 H new ATOM 0 HD3 ARG A 57 2.344 -2.288 -10.934 1.00 0.00 H new ATOM 0 HE ARG A 57 3.336 -3.091 -12.926 1.00 0.00 H new ATOM 0 HH11 ARG A 57 5.036 -0.290 -11.611 1.00 0.00 H new ATOM 0 HH12 ARG A 57 6.459 -0.530 -12.631 1.00 0.00 H new ATOM 0 HH21 ARG A 57 5.167 -3.392 -14.233 1.00 0.00 H new ATOM 0 HH22 ARG A 57 6.532 -2.279 -14.110 1.00 0.00 H new ATOM 851 N ASN A 58 0.167 0.581 -14.112 1.00 0.00 N ATOM 852 CA ASN A 58 -0.776 0.118 -15.124 1.00 0.00 C ATOM 853 C ASN A 58 -1.424 1.298 -15.844 1.00 0.00 C ATOM 854 O ASN A 58 -1.510 1.318 -17.071 1.00 0.00 O ATOM 855 CB ASN A 58 -1.855 -0.758 -14.483 1.00 0.00 C ATOM 856 CG ASN A 58 -1.419 -2.204 -14.347 1.00 0.00 C ATOM 857 OD1 ASN A 58 -0.576 -2.684 -15.104 1.00 0.00 O ATOM 858 ND2 ASN A 58 -1.994 -2.906 -13.377 1.00 0.00 N ATOM 0 H ASN A 58 -0.038 0.260 -13.166 1.00 0.00 H new ATOM 0 HA ASN A 58 -0.225 -0.473 -15.855 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -2.103 -0.362 -13.498 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -2.763 -0.710 -15.084 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -1.741 -3.884 -13.237 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -2.688 -2.467 -12.773 1.00 0.00 H new ATOM 865 N GLY A 59 -1.878 2.279 -15.070 1.00 0.00 N ATOM 866 CA GLY A 59 -2.512 3.448 -15.650 1.00 0.00 C ATOM 867 C GLY A 59 -4.023 3.407 -15.533 1.00 0.00 C ATOM 868 O GLY A 59 -4.734 3.734 -16.482 1.00 0.00 O ATOM 0 H GLY A 59 -1.818 2.285 -14.052 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -2.137 4.344 -15.155 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -2.234 3.524 -16.701 1.00 0.00 H new ATOM 872 N GLU A 60 -4.513 3.004 -14.365 1.00 0.00 N ATOM 873 CA GLU A 60 -5.950 2.919 -14.129 1.00 0.00 C ATOM 874 C GLU A 60 -6.420 4.052 -13.221 1.00 0.00 C ATOM 875 O GLU A 60 -5.889 4.247 -12.128 1.00 0.00 O ATOM 876 CB GLU A 60 -6.308 1.569 -13.504 1.00 0.00 C ATOM 877 CG GLU A 60 -6.324 0.422 -14.501 1.00 0.00 C ATOM 878 CD GLU A 60 -7.191 -0.735 -14.044 1.00 0.00 C ATOM 879 OE1 GLU A 60 -7.406 -0.868 -12.821 1.00 0.00 O ATOM 880 OE2 GLU A 60 -7.653 -1.508 -14.909 1.00 0.00 O ATOM 0 H GLU A 60 -3.937 2.732 -13.568 1.00 0.00 H new ATOM 0 HA GLU A 60 -6.456 3.012 -15.090 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -5.592 1.343 -12.714 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.288 1.644 -13.034 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -6.687 0.786 -15.462 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -5.305 0.068 -14.658 1.00 0.00 H new ATOM 887 N ASP A 61 -7.418 4.797 -13.684 1.00 0.00 N ATOM 888 CA ASP A 61 -7.960 5.911 -12.915 1.00 0.00 C ATOM 889 C ASP A 61 -8.776 5.406 -11.729 1.00 0.00 C ATOM 890 O ASP A 61 -9.907 4.948 -11.890 1.00 0.00 O ATOM 891 CB ASP A 61 -8.829 6.799 -13.807 1.00 0.00 C ATOM 892 CG ASP A 61 -8.193 7.064 -15.157 1.00 0.00 C ATOM 893 OD1 ASP A 61 -7.043 7.550 -15.184 1.00 0.00 O ATOM 894 OD2 ASP A 61 -8.844 6.786 -16.185 1.00 0.00 O ATOM 0 H ASP A 61 -7.868 4.650 -14.588 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.125 6.499 -12.534 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -9.799 6.324 -13.953 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -9.012 7.748 -13.302 1.00 0.00 H new ATOM 899 N TYR A 62 -8.194 5.492 -10.538 1.00 0.00 N ATOM 900 CA TYR A 62 -8.866 5.041 -9.325 1.00 0.00 C ATOM 901 C TYR A 62 -9.905 6.059 -8.867 1.00 0.00 C ATOM 902 O TYR A 62 -9.575 7.047 -8.210 1.00 0.00 O ATOM 903 CB TYR A 62 -7.845 4.801 -8.211 1.00 0.00 C ATOM 904 CG TYR A 62 -6.747 5.839 -8.162 1.00 0.00 C ATOM 905 CD1 TYR A 62 -5.621 5.727 -8.968 1.00 0.00 C ATOM 906 CD2 TYR A 62 -6.836 6.933 -7.310 1.00 0.00 C ATOM 907 CE1 TYR A 62 -4.615 6.672 -8.926 1.00 0.00 C ATOM 908 CE2 TYR A 62 -5.836 7.885 -7.263 1.00 0.00 C ATOM 909 CZ TYR A 62 -4.727 7.750 -8.072 1.00 0.00 C ATOM 910 OH TYR A 62 -3.728 8.695 -8.028 1.00 0.00 O ATOM 0 H TYR A 62 -7.259 5.870 -10.387 1.00 0.00 H new ATOM 0 HA TYR A 62 -9.376 4.104 -9.550 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -8.363 4.787 -7.252 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -7.397 3.817 -8.346 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -5.531 4.886 -9.639 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -7.702 7.041 -6.674 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -3.745 6.568 -9.558 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -5.922 8.730 -6.596 1.00 0.00 H new ATOM 0 HH TYR A 62 -4.125 9.586 -7.931 1.00 0.00 H new ATOM 920 N ILE A 63 -11.162 5.810 -9.217 1.00 0.00 N ATOM 921 CA ILE A 63 -12.251 6.703 -8.841 1.00 0.00 C ATOM 922 C ILE A 63 -12.748 6.400 -7.431 1.00 0.00 C ATOM 923 O ILE A 63 -13.458 5.419 -7.209 1.00 0.00 O ATOM 924 CB ILE A 63 -13.432 6.595 -9.824 1.00 0.00 C ATOM 925 CG1 ILE A 63 -13.002 7.039 -11.223 1.00 0.00 C ATOM 926 CG2 ILE A 63 -14.606 7.431 -9.335 1.00 0.00 C ATOM 927 CD1 ILE A 63 -12.578 8.489 -11.294 1.00 0.00 C ATOM 0 H ILE A 63 -11.452 4.997 -9.761 1.00 0.00 H new ATOM 0 HA ILE A 63 -11.853 7.717 -8.873 1.00 0.00 H new ATOM 0 HB ILE A 63 -13.749 5.553 -9.875 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -12.176 6.411 -11.557 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -13.827 6.876 -11.917 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -15.433 7.345 -10.040 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -14.925 7.073 -8.356 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -14.302 8.475 -9.258 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -12.287 8.733 -12.316 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -13.409 9.126 -10.992 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -11.732 8.654 -10.626 1.00 0.00 H new ATOM 939 N CYS A 64 -12.372 7.251 -6.482 1.00 0.00 N ATOM 940 CA CYS A 64 -12.780 7.077 -5.094 1.00 0.00 C ATOM 941 C CYS A 64 -14.242 6.651 -5.005 1.00 0.00 C ATOM 942 O CYS A 64 -15.029 6.849 -5.932 1.00 0.00 O ATOM 943 CB CYS A 64 -12.566 8.374 -4.311 1.00 0.00 C ATOM 944 SG CYS A 64 -14.039 9.443 -4.227 1.00 0.00 S ATOM 0 H CYS A 64 -11.785 8.068 -6.650 1.00 0.00 H new ATOM 0 HA CYS A 64 -12.164 6.291 -4.657 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -12.252 8.126 -3.297 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -11.750 8.933 -4.770 1.00 0.00 H new ATOM 0 HG CYS A 64 -14.287 9.933 -5.405 1.00 0.00 H new ATOM 949 N PRO A 65 -14.617 6.053 -3.865 1.00 0.00 N ATOM 950 CA PRO A 65 -15.987 5.588 -3.627 1.00 0.00 C ATOM 951 C PRO A 65 -16.970 6.742 -3.460 1.00 0.00 C ATOM 952 O PRO A 65 -18.002 6.792 -4.127 1.00 0.00 O ATOM 953 CB PRO A 65 -15.870 4.792 -2.325 1.00 0.00 C ATOM 954 CG PRO A 65 -14.685 5.370 -1.632 1.00 0.00 C ATOM 955 CD PRO A 65 -13.732 5.786 -2.718 1.00 0.00 C ATOM 0 HA PRO A 65 -16.372 5.007 -4.465 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -16.770 4.891 -1.719 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -15.734 3.729 -2.522 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -14.971 6.223 -1.016 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -14.225 4.637 -0.969 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -13.162 6.671 -2.435 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -13.010 5.001 -2.942 1.00 0.00 H new ATOM 963 N ASN A 66 -16.642 7.668 -2.565 1.00 0.00 N ATOM 964 CA ASN A 66 -17.497 8.822 -2.310 1.00 0.00 C ATOM 965 C ASN A 66 -18.068 9.373 -3.613 1.00 0.00 C ATOM 966 O ASN A 66 -19.184 9.894 -3.643 1.00 0.00 O ATOM 967 CB ASN A 66 -16.711 9.914 -1.582 1.00 0.00 C ATOM 968 CG ASN A 66 -17.387 11.269 -1.671 1.00 0.00 C ATOM 969 OD1 ASN A 66 -17.428 11.886 -2.735 1.00 0.00 O ATOM 970 ND2 ASN A 66 -17.921 11.738 -0.549 1.00 0.00 N ATOM 0 H ASN A 66 -15.790 7.642 -2.004 1.00 0.00 H new ATOM 0 HA ASN A 66 -18.325 8.498 -1.679 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -16.595 9.637 -0.534 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -15.710 9.982 -2.007 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -18.389 12.644 -0.547 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -17.863 11.192 0.310 1.00 0.00 H new ATOM 977 N CYS A 67 -17.297 9.255 -4.688 1.00 0.00 N ATOM 978 CA CYS A 67 -17.724 9.741 -5.994 1.00 0.00 C ATOM 979 C CYS A 67 -18.831 8.859 -6.567 1.00 0.00 C ATOM 980 O CYS A 67 -19.972 9.295 -6.719 1.00 0.00 O ATOM 981 CB CYS A 67 -16.539 9.781 -6.960 1.00 0.00 C ATOM 982 SG CYS A 67 -15.560 11.315 -6.871 1.00 0.00 S ATOM 0 H CYS A 67 -16.372 8.826 -4.680 1.00 0.00 H new ATOM 0 HA CYS A 67 -18.115 10.751 -5.868 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -15.886 8.933 -6.753 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -16.909 9.657 -7.978 1.00 0.00 H new ATOM 0 HG CYS A 67 -15.280 11.580 -5.629 1.00 0.00 H new ATOM 987 N THR A 68 -18.484 7.615 -6.884 1.00 0.00 N ATOM 988 CA THR A 68 -19.446 6.672 -7.440 1.00 0.00 C ATOM 989 C THR A 68 -20.683 6.563 -6.556 1.00 0.00 C ATOM 990 O THR A 68 -21.813 6.602 -7.046 1.00 0.00 O ATOM 991 CB THR A 68 -18.826 5.272 -7.611 1.00 0.00 C ATOM 992 OG1 THR A 68 -17.552 5.377 -8.257 1.00 0.00 O ATOM 993 CG2 THR A 68 -19.741 4.371 -8.427 1.00 0.00 C ATOM 0 H THR A 68 -17.544 7.238 -6.765 1.00 0.00 H new ATOM 0 HA THR A 68 -19.735 7.055 -8.419 1.00 0.00 H new ATOM 0 HB THR A 68 -18.697 4.832 -6.622 1.00 0.00 H new ATOM 0 HG1 THR A 68 -17.163 4.483 -8.361 1.00 0.00 H new ATOM 0 HG21 THR A 68 -19.282 3.388 -8.534 1.00 0.00 H new ATOM 0 HG22 THR A 68 -20.700 4.270 -7.919 1.00 0.00 H new ATOM 0 HG23 THR A 68 -19.897 4.808 -9.413 1.00 0.00 H new ATOM 1001 N ILE A 69 -20.463 6.425 -5.253 1.00 0.00 N ATOM 1002 CA ILE A 69 -21.561 6.312 -4.301 1.00 0.00 C ATOM 1003 C ILE A 69 -22.613 7.389 -4.544 1.00 0.00 C ATOM 1004 O ILE A 69 -23.811 7.108 -4.574 1.00 0.00 O ATOM 1005 CB ILE A 69 -21.061 6.417 -2.849 1.00 0.00 C ATOM 1006 CG1 ILE A 69 -20.301 5.148 -2.455 1.00 0.00 C ATOM 1007 CG2 ILE A 69 -22.227 6.658 -1.902 1.00 0.00 C ATOM 1008 CD1 ILE A 69 -19.615 5.248 -1.111 1.00 0.00 C ATOM 0 H ILE A 69 -19.534 6.389 -4.832 1.00 0.00 H new ATOM 0 HA ILE A 69 -22.009 5.330 -4.452 1.00 0.00 H new ATOM 0 HB ILE A 69 -20.379 7.264 -2.776 1.00 0.00 H new ATOM 0 HG12 ILE A 69 -20.996 4.309 -2.438 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -19.555 4.929 -3.219 1.00 0.00 H new ATOM 0 HG21 ILE A 69 -21.856 6.730 -0.879 1.00 0.00 H new ATOM 0 HG22 ILE A 69 -22.729 7.587 -2.172 1.00 0.00 H new ATOM 0 HG23 ILE A 69 -22.932 5.830 -1.975 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -19.097 4.313 -0.897 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -18.895 6.066 -1.130 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -20.358 5.436 -0.336 1.00 0.00 H new ATOM 1020 N LEU A 70 -22.156 8.625 -4.719 1.00 0.00 N ATOM 1021 CA LEU A 70 -23.057 9.746 -4.961 1.00 0.00 C ATOM 1022 C LEU A 70 -23.687 9.649 -6.347 1.00 0.00 C ATOM 1023 O LEU A 70 -24.859 9.297 -6.484 1.00 0.00 O ATOM 1024 CB LEU A 70 -22.304 11.070 -4.823 1.00 0.00 C ATOM 1025 CG LEU A 70 -21.752 11.387 -3.432 1.00 0.00 C ATOM 1026 CD1 LEU A 70 -20.665 12.447 -3.518 1.00 0.00 C ATOM 1027 CD2 LEU A 70 -22.870 11.841 -2.506 1.00 0.00 C ATOM 0 H LEU A 70 -21.167 8.875 -4.698 1.00 0.00 H new ATOM 0 HA LEU A 70 -23.852 9.708 -4.217 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -21.474 11.068 -5.530 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -22.973 11.878 -5.119 1.00 0.00 H new ATOM 0 HG LEU A 70 -21.313 10.478 -3.020 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -20.284 12.660 -2.519 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -19.852 12.084 -4.147 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -21.079 13.358 -3.950 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -22.459 12.062 -1.521 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -23.339 12.737 -2.913 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -23.615 11.050 -2.419 1.00 0.00 H new