USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 426 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 45 CYS SG : rot 137:sc= 2.38 USER MOD Set 1.2: A 48 CYS SG : rot -46:sc= 0.37 USER MOD Set 1.3: A 68 CYS SG : rot 180:sc= -0.888 USER MOD Set 1.4: A 71 HIS : no HD1:sc= -9.19! C(o=-7.3!,f=-11!) USER MOD Set 2.1: A 65 HIS : no HD1:sc= 0 X(o=-0.81,f=-0.81) USER MOD Set 2.2: A 67 TYR OH : rot 180:sc= -0.811 USER MOD Set 3.1: A 18 CYS SG : rot 155:sc= -0.273 USER MOD Set 3.2: A 21 CYS SG : rot -51:sc= -1.05 USER MOD Set 3.3: A 39 HIS : no HD1:sc= -3.78! C(o=-5.3!,f=-14!) USER MOD Set 3.4: A 42 CYS SG : rot 129:sc= -0.241 USER MOD Single : A 24 HIS : no HD1:sc=-0.00698 X(o=-0.007,f=-0.39) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 42:sc= -0.213 USER MOD Single : A 34 ASN : amide:sc= -0.0843 K(o=-0.084,f=-1.8) USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= -0.125 USER MOD Single : A 46 HIS : no HD1:sc= -3.32! K(o=-3.3!,f=-1.6) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 GLN : amide:sc= -2.9! C(o=-2.9!,f=-4.2!) USER MOD Single : A 60 HIS : no HD1:sc= -3.7! C(o=-3.7!,f=-5.8!) USER MOD Single : A 70 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 74 GLN : amide:sc= -0.0305 K(o=-0.03,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 166 N ASP A 16 8.514 10.117 -3.797 1.00 0.00 N ATOM 167 CA ASP A 16 8.519 9.490 -2.480 1.00 0.00 C ATOM 168 C ASP A 16 7.335 9.968 -1.646 1.00 0.00 C ATOM 169 O ASP A 16 7.488 10.803 -0.753 1.00 0.00 O ATOM 170 CB ASP A 16 9.828 9.794 -1.751 1.00 0.00 C ATOM 171 CG ASP A 16 11.047 9.387 -2.556 1.00 0.00 C ATOM 172 OD1 ASP A 16 11.404 10.119 -3.503 1.00 0.00 O ATOM 173 OD2 ASP A 16 11.644 8.336 -2.240 1.00 0.00 O ATOM 0 HA ASP A 16 8.432 8.412 -2.618 1.00 0.00 H new ATOM 0 HB2 ASP A 16 9.880 10.861 -1.533 1.00 0.00 H new ATOM 0 HB3 ASP A 16 9.837 9.272 -0.794 1.00 0.00 H new ATOM 178 N LEU A 17 6.154 9.436 -1.943 1.00 0.00 N ATOM 179 CA LEU A 17 4.943 9.809 -1.222 1.00 0.00 C ATOM 180 C LEU A 17 4.127 8.575 -0.852 1.00 0.00 C ATOM 181 O LEU A 17 3.875 7.710 -1.691 1.00 0.00 O ATOM 182 CB LEU A 17 4.095 10.761 -2.067 1.00 0.00 C ATOM 183 CG LEU A 17 4.862 11.823 -2.856 1.00 0.00 C ATOM 184 CD1 LEU A 17 3.949 12.501 -3.865 1.00 0.00 C ATOM 185 CD2 LEU A 17 5.472 12.850 -1.913 1.00 0.00 C ATOM 0 H LEU A 17 6.010 8.745 -2.679 1.00 0.00 H new ATOM 0 HA LEU A 17 5.239 10.315 -0.303 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.510 10.168 -2.769 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.388 11.266 -1.409 1.00 0.00 H new ATOM 0 HG LEU A 17 5.669 11.332 -3.399 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.512 13.254 -4.417 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.559 11.757 -4.560 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.120 12.979 -3.342 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.014 13.598 -2.491 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.680 13.336 -1.343 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.159 12.353 -1.229 1.00 0.00 H new ATOM 197 N CYS A 18 3.715 8.500 0.409 1.00 0.00 N ATOM 198 CA CYS A 18 2.925 7.373 0.891 1.00 0.00 C ATOM 199 C CYS A 18 1.989 6.860 -0.199 1.00 0.00 C ATOM 200 O CYS A 18 1.446 7.638 -0.982 1.00 0.00 O ATOM 201 CB CYS A 18 2.116 7.780 2.124 1.00 0.00 C ATOM 202 SG CYS A 18 1.312 6.387 2.978 1.00 0.00 S ATOM 0 H CYS A 18 3.915 9.207 1.116 1.00 0.00 H new ATOM 0 HA CYS A 18 3.611 6.571 1.164 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.775 8.291 2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.353 8.498 1.824 1.00 0.00 H new ATOM 0 HG CYS A 18 1.125 6.694 4.227 1.00 0.00 H new ATOM 207 N ALA A 19 1.805 5.544 -0.242 1.00 0.00 N ATOM 208 CA ALA A 19 0.933 4.927 -1.234 1.00 0.00 C ATOM 209 C ALA A 19 -0.450 4.652 -0.653 1.00 0.00 C ATOM 210 O ALA A 19 -1.272 3.977 -1.274 1.00 0.00 O ATOM 211 CB ALA A 19 1.554 3.639 -1.754 1.00 0.00 C ATOM 0 H ALA A 19 2.248 4.885 0.398 1.00 0.00 H new ATOM 0 HA ALA A 19 0.818 5.624 -2.065 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.892 3.189 -2.494 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.517 3.859 -2.215 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.698 2.945 -0.926 1.00 0.00 H new ATOM 217 N LEU A 20 -0.700 5.178 0.541 1.00 0.00 N ATOM 218 CA LEU A 20 -1.985 4.989 1.206 1.00 0.00 C ATOM 219 C LEU A 20 -2.810 6.271 1.171 1.00 0.00 C ATOM 220 O LEU A 20 -3.973 6.262 0.767 1.00 0.00 O ATOM 221 CB LEU A 20 -1.771 4.546 2.655 1.00 0.00 C ATOM 222 CG LEU A 20 -1.587 3.044 2.877 1.00 0.00 C ATOM 223 CD1 LEU A 20 -0.663 2.788 4.058 1.00 0.00 C ATOM 224 CD2 LEU A 20 -2.933 2.369 3.096 1.00 0.00 C ATOM 0 H LEU A 20 -0.031 5.738 1.068 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.532 4.212 0.672 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.893 5.061 3.046 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.625 4.878 3.246 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.129 2.618 1.984 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.544 1.714 4.201 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.310 3.238 3.863 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.092 3.228 4.958 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.783 1.301 3.252 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.418 2.799 3.972 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.564 2.523 2.220 1.00 0.00 H new ATOM 236 N CYS A 21 -2.200 7.373 1.595 1.00 0.00 N ATOM 237 CA CYS A 21 -2.877 8.664 1.611 1.00 0.00 C ATOM 238 C CYS A 21 -2.391 9.547 0.466 1.00 0.00 C ATOM 239 O CYS A 21 -3.172 10.277 -0.144 1.00 0.00 O ATOM 240 CB CYS A 21 -2.643 9.369 2.948 1.00 0.00 C ATOM 241 SG CYS A 21 -0.886 9.553 3.395 1.00 0.00 S ATOM 0 H CYS A 21 -1.238 7.398 1.932 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.945 8.488 1.483 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.103 10.357 2.911 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.150 8.811 3.735 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.289 8.403 3.291 1.00 0.00 H new ATOM 246 N GLY A 22 -1.095 9.474 0.178 1.00 0.00 N ATOM 247 CA GLY A 22 -0.527 10.271 -0.893 1.00 0.00 C ATOM 248 C GLY A 22 0.095 11.559 -0.391 1.00 0.00 C ATOM 249 O GLY A 22 -0.079 12.616 -0.995 1.00 0.00 O ATOM 0 H GLY A 22 -0.428 8.877 0.668 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.230 9.685 -1.415 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.305 10.506 -1.619 1.00 0.00 H new ATOM 253 N GLU A 23 0.821 11.470 0.720 1.00 0.00 N ATOM 254 CA GLU A 23 1.469 12.638 1.304 1.00 0.00 C ATOM 255 C GLU A 23 2.983 12.456 1.348 1.00 0.00 C ATOM 256 O GLU A 23 3.501 11.390 1.015 1.00 0.00 O ATOM 257 CB GLU A 23 0.933 12.894 2.714 1.00 0.00 C ATOM 258 CG GLU A 23 -0.579 13.027 2.776 1.00 0.00 C ATOM 259 CD GLU A 23 -1.105 13.054 4.199 1.00 0.00 C ATOM 260 OE1 GLU A 23 -0.435 12.493 5.090 1.00 0.00 O ATOM 261 OE2 GLU A 23 -2.186 13.638 4.419 1.00 0.00 O ATOM 0 H GLU A 23 0.975 10.602 1.233 1.00 0.00 H new ATOM 0 HA GLU A 23 1.243 13.499 0.675 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.244 12.078 3.366 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.386 13.805 3.106 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.881 13.941 2.264 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.035 12.195 2.240 1.00 0.00 H new ATOM 268 N HIS A 24 3.688 13.505 1.762 1.00 0.00 N ATOM 269 CA HIS A 24 5.143 13.461 1.850 1.00 0.00 C ATOM 270 C HIS A 24 5.598 12.339 2.779 1.00 0.00 C ATOM 271 O HIS A 24 4.907 11.996 3.739 1.00 0.00 O ATOM 272 CB HIS A 24 5.685 14.802 2.347 1.00 0.00 C ATOM 273 CG HIS A 24 7.130 15.021 2.022 1.00 0.00 C ATOM 274 ND1 HIS A 24 8.160 14.496 2.774 1.00 0.00 N ATOM 275 CD2 HIS A 24 7.716 15.713 1.016 1.00 0.00 C ATOM 276 CE1 HIS A 24 9.316 14.856 2.246 1.00 0.00 C ATOM 277 NE2 HIS A 24 9.074 15.595 1.178 1.00 0.00 N ATOM 0 H HIS A 24 3.275 14.395 2.041 1.00 0.00 H new ATOM 0 HA HIS A 24 5.537 13.265 0.853 1.00 0.00 H new ATOM 0 HB2 HIS A 24 5.096 15.608 1.908 1.00 0.00 H new ATOM 0 HB3 HIS A 24 5.551 14.861 3.427 1.00 0.00 H new ATOM 0 HD2 HIS A 24 7.209 16.256 0.232 1.00 0.00 H new ATOM 0 HE1 HIS A 24 10.293 14.591 2.623 1.00 0.00 H new ATOM 0 HE2 HIS A 24 9.782 16.011 0.572 1.00 0.00 H new ATOM 285 N LEU A 25 6.762 11.771 2.485 1.00 0.00 N ATOM 286 CA LEU A 25 7.309 10.686 3.294 1.00 0.00 C ATOM 287 C LEU A 25 8.617 11.107 3.956 1.00 0.00 C ATOM 288 O LEU A 25 9.454 11.765 3.337 1.00 0.00 O ATOM 289 CB LEU A 25 7.538 9.445 2.429 1.00 0.00 C ATOM 290 CG LEU A 25 6.338 8.512 2.264 1.00 0.00 C ATOM 291 CD1 LEU A 25 6.506 7.639 1.030 1.00 0.00 C ATOM 292 CD2 LEU A 25 6.155 7.653 3.506 1.00 0.00 C ATOM 0 H LEU A 25 7.345 12.043 1.694 1.00 0.00 H new ATOM 0 HA LEU A 25 6.588 10.449 4.076 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.859 9.770 1.439 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.361 8.874 2.859 1.00 0.00 H new ATOM 0 HG LEU A 25 5.444 9.122 2.134 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.642 6.982 0.929 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.586 8.271 0.145 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.410 7.038 1.130 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.296 6.995 3.370 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.050 7.052 3.668 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.987 8.295 4.371 1.00 0.00 H new ATOM 304 N TYR A 26 8.786 10.722 5.216 1.00 0.00 N ATOM 305 CA TYR A 26 9.993 11.060 5.962 1.00 0.00 C ATOM 306 C TYR A 26 11.005 9.920 5.906 1.00 0.00 C ATOM 307 O TYR A 26 10.639 8.756 5.744 1.00 0.00 O ATOM 308 CB TYR A 26 9.645 11.376 7.418 1.00 0.00 C ATOM 309 CG TYR A 26 10.604 12.344 8.073 1.00 0.00 C ATOM 310 CD1 TYR A 26 10.859 13.589 7.509 1.00 0.00 C ATOM 311 CD2 TYR A 26 11.256 12.015 9.255 1.00 0.00 C ATOM 312 CE1 TYR A 26 11.735 14.476 8.103 1.00 0.00 C ATOM 313 CE2 TYR A 26 12.132 12.897 9.857 1.00 0.00 C ATOM 314 CZ TYR A 26 12.368 14.127 9.277 1.00 0.00 C ATOM 315 OH TYR A 26 13.241 15.007 9.873 1.00 0.00 O ATOM 0 H TYR A 26 8.103 10.176 5.742 1.00 0.00 H new ATOM 0 HA TYR A 26 10.440 11.941 5.502 1.00 0.00 H new ATOM 0 HB2 TYR A 26 8.638 11.791 7.460 1.00 0.00 H new ATOM 0 HB3 TYR A 26 9.632 10.448 7.989 1.00 0.00 H new ATOM 0 HD1 TYR A 26 10.363 13.867 6.591 1.00 0.00 H new ATOM 0 HD2 TYR A 26 11.075 11.053 9.711 1.00 0.00 H new ATOM 0 HE1 TYR A 26 11.923 15.438 7.650 1.00 0.00 H new ATOM 0 HE2 TYR A 26 12.630 12.626 10.776 1.00 0.00 H new ATOM 0 HH TYR A 26 13.600 14.607 10.693 1.00 0.00 H new ATOM 325 N VAL A 27 12.282 10.264 6.041 1.00 0.00 N ATOM 326 CA VAL A 27 13.349 9.271 6.007 1.00 0.00 C ATOM 327 C VAL A 27 13.167 8.231 7.107 1.00 0.00 C ATOM 328 O VAL A 27 13.782 7.164 7.076 1.00 0.00 O ATOM 329 CB VAL A 27 14.733 9.929 6.162 1.00 0.00 C ATOM 330 CG1 VAL A 27 14.771 10.808 7.403 1.00 0.00 C ATOM 331 CG2 VAL A 27 15.823 8.869 6.216 1.00 0.00 C ATOM 0 H VAL A 27 12.603 11.223 6.175 1.00 0.00 H new ATOM 0 HA VAL A 27 13.295 8.781 5.035 1.00 0.00 H new ATOM 0 HB VAL A 27 14.915 10.561 5.293 1.00 0.00 H new ATOM 0 HG11 VAL A 27 15.757 11.264 7.496 1.00 0.00 H new ATOM 0 HG12 VAL A 27 14.016 11.589 7.319 1.00 0.00 H new ATOM 0 HG13 VAL A 27 14.568 10.201 8.285 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.794 9.351 6.326 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.647 8.209 7.066 1.00 0.00 H new ATOM 0 HG23 VAL A 27 15.809 8.286 5.295 1.00 0.00 H new ATOM 341 N LEU A 28 12.317 8.548 8.078 1.00 0.00 N ATOM 342 CA LEU A 28 12.053 7.640 9.189 1.00 0.00 C ATOM 343 C LEU A 28 10.579 7.248 9.233 1.00 0.00 C ATOM 344 O LEU A 28 10.151 6.506 10.115 1.00 0.00 O ATOM 345 CB LEU A 28 12.459 8.290 10.512 1.00 0.00 C ATOM 346 CG LEU A 28 13.958 8.507 10.721 1.00 0.00 C ATOM 347 CD1 LEU A 28 14.206 9.389 11.935 1.00 0.00 C ATOM 348 CD2 LEU A 28 14.674 7.173 10.874 1.00 0.00 C ATOM 0 H LEU A 28 11.799 9.426 8.118 1.00 0.00 H new ATOM 0 HA LEU A 28 12.646 6.738 9.038 1.00 0.00 H new ATOM 0 HB2 LEU A 28 11.958 9.255 10.588 1.00 0.00 H new ATOM 0 HB3 LEU A 28 12.085 7.671 11.328 1.00 0.00 H new ATOM 0 HG LEU A 28 14.358 9.013 9.842 1.00 0.00 H new ATOM 0 HD11 LEU A 28 15.278 9.532 12.068 1.00 0.00 H new ATOM 0 HD12 LEU A 28 13.726 10.356 11.786 1.00 0.00 H new ATOM 0 HD13 LEU A 28 13.791 8.911 12.823 1.00 0.00 H new ATOM 0 HD21 LEU A 28 15.740 7.347 11.022 1.00 0.00 H new ATOM 0 HD22 LEU A 28 14.270 6.640 11.735 1.00 0.00 H new ATOM 0 HD23 LEU A 28 14.525 6.575 9.975 1.00 0.00 H new ATOM 360 N GLU A 29 9.809 7.752 8.273 1.00 0.00 N ATOM 361 CA GLU A 29 8.384 7.453 8.202 1.00 0.00 C ATOM 362 C GLU A 29 8.025 6.828 6.857 1.00 0.00 C ATOM 363 O GLU A 29 6.948 7.076 6.313 1.00 0.00 O ATOM 364 CB GLU A 29 7.562 8.725 8.422 1.00 0.00 C ATOM 365 CG GLU A 29 8.000 9.531 9.633 1.00 0.00 C ATOM 366 CD GLU A 29 7.474 8.961 10.935 1.00 0.00 C ATOM 367 OE1 GLU A 29 6.341 9.315 11.322 1.00 0.00 O ATOM 368 OE2 GLU A 29 8.195 8.161 11.567 1.00 0.00 O ATOM 0 H GLU A 29 10.148 8.369 7.535 1.00 0.00 H new ATOM 0 HA GLU A 29 8.150 6.737 8.989 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.634 9.352 7.533 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.512 8.454 8.537 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.089 9.563 9.669 1.00 0.00 H new ATOM 0 HG3 GLU A 29 7.654 10.559 9.525 1.00 0.00 H new ATOM 375 N ARG A 30 8.935 6.018 6.326 1.00 0.00 N ATOM 376 CA ARG A 30 8.716 5.359 5.044 1.00 0.00 C ATOM 377 C ARG A 30 8.995 3.863 5.147 1.00 0.00 C ATOM 378 O ARG A 30 10.066 3.449 5.594 1.00 0.00 O ATOM 379 CB ARG A 30 9.607 5.982 3.968 1.00 0.00 C ATOM 380 CG ARG A 30 11.029 5.444 3.968 1.00 0.00 C ATOM 381 CD ARG A 30 11.922 6.230 3.021 1.00 0.00 C ATOM 382 NE ARG A 30 13.335 5.923 3.221 1.00 0.00 N ATOM 383 CZ ARG A 30 14.322 6.740 2.868 1.00 0.00 C ATOM 384 NH1 ARG A 30 14.050 7.908 2.302 1.00 0.00 N ATOM 385 NH2 ARG A 30 15.584 6.390 3.083 1.00 0.00 N ATOM 0 H ARG A 30 9.831 5.802 6.764 1.00 0.00 H new ATOM 0 HA ARG A 30 7.671 5.498 4.766 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.160 5.803 2.990 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.636 7.062 4.113 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.437 5.491 4.978 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.022 4.394 3.676 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.644 6.006 1.991 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.758 7.297 3.170 1.00 0.00 H new ATOM 0 HE ARG A 30 13.578 5.033 3.655 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.081 8.181 2.137 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.809 8.533 2.032 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.797 5.493 3.520 1.00 0.00 H new ATOM 0 HH22 ARG A 30 16.341 7.018 2.812 1.00 0.00 H new ATOM 399 N LEU A 31 8.024 3.055 4.733 1.00 0.00 N ATOM 400 CA LEU A 31 8.165 1.604 4.779 1.00 0.00 C ATOM 401 C LEU A 31 8.323 1.027 3.376 1.00 0.00 C ATOM 402 O LEU A 31 7.354 0.927 2.622 1.00 0.00 O ATOM 403 CB LEU A 31 6.951 0.976 5.466 1.00 0.00 C ATOM 404 CG LEU A 31 7.054 0.800 6.982 1.00 0.00 C ATOM 405 CD1 LEU A 31 7.146 2.152 7.672 1.00 0.00 C ATOM 406 CD2 LEU A 31 5.866 0.010 7.509 1.00 0.00 C ATOM 0 H LEU A 31 7.131 3.380 4.362 1.00 0.00 H new ATOM 0 HA LEU A 31 9.062 1.369 5.352 1.00 0.00 H new ATOM 0 HB2 LEU A 31 6.078 1.592 5.250 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.770 -0.001 5.018 1.00 0.00 H new ATOM 0 HG LEU A 31 7.963 0.241 7.202 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.219 2.006 8.750 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.030 2.682 7.317 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.256 2.738 7.444 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.956 -0.105 8.589 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.943 0.542 7.277 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.846 -0.973 7.039 1.00 0.00 H new ATOM 418 N CYS A 32 9.549 0.649 3.033 1.00 0.00 N ATOM 419 CA CYS A 32 9.835 0.081 1.720 1.00 0.00 C ATOM 420 C CYS A 32 9.201 -1.299 1.575 1.00 0.00 C ATOM 421 O CYS A 32 9.790 -2.308 1.962 1.00 0.00 O ATOM 422 CB CYS A 32 11.345 -0.013 1.499 1.00 0.00 C ATOM 423 SG CYS A 32 12.222 -0.938 2.782 1.00 0.00 S ATOM 0 H CYS A 32 10.361 0.725 3.645 1.00 0.00 H new ATOM 0 HA CYS A 32 9.405 0.740 0.965 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.532 -0.485 0.534 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.757 0.995 1.446 1.00 0.00 H new ATOM 0 HG CYS A 32 11.542 -2.002 3.091 1.00 0.00 H new ATOM 429 N VAL A 33 7.995 -1.335 1.017 1.00 0.00 N ATOM 430 CA VAL A 33 7.280 -2.590 0.822 1.00 0.00 C ATOM 431 C VAL A 33 7.032 -2.857 -0.659 1.00 0.00 C ATOM 432 O VAL A 33 6.262 -2.149 -1.307 1.00 0.00 O ATOM 433 CB VAL A 33 5.931 -2.589 1.564 1.00 0.00 C ATOM 434 CG1 VAL A 33 5.203 -3.908 1.353 1.00 0.00 C ATOM 435 CG2 VAL A 33 6.139 -2.317 3.046 1.00 0.00 C ATOM 0 H VAL A 33 7.493 -0.509 0.692 1.00 0.00 H new ATOM 0 HA VAL A 33 7.910 -3.380 1.231 1.00 0.00 H new ATOM 0 HB VAL A 33 5.312 -1.791 1.154 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.252 -3.888 1.885 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.020 -4.057 0.289 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.815 -4.726 1.734 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.175 -2.320 3.555 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.777 -3.091 3.472 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.614 -1.344 3.174 1.00 0.00 H new ATOM 445 N ASN A 34 7.691 -3.883 -1.188 1.00 0.00 N ATOM 446 CA ASN A 34 7.542 -4.244 -2.593 1.00 0.00 C ATOM 447 C ASN A 34 7.858 -3.056 -3.496 1.00 0.00 C ATOM 448 O ASN A 34 7.335 -2.949 -4.605 1.00 0.00 O ATOM 449 CB ASN A 34 6.121 -4.742 -2.866 1.00 0.00 C ATOM 450 CG ASN A 34 5.778 -5.980 -2.060 1.00 0.00 C ATOM 451 OD1 ASN A 34 6.599 -6.481 -1.290 1.00 0.00 O ATOM 452 ND2 ASN A 34 4.560 -6.480 -2.233 1.00 0.00 N ATOM 0 H ASN A 34 8.333 -4.479 -0.665 1.00 0.00 H new ATOM 0 HA ASN A 34 8.249 -5.044 -2.813 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.410 -3.950 -2.631 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.014 -4.962 -3.928 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.272 -7.312 -1.717 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.912 -6.032 -2.881 1.00 0.00 H new ATOM 459 N GLY A 35 8.719 -2.165 -3.013 1.00 0.00 N ATOM 460 CA GLY A 35 9.091 -0.997 -3.790 1.00 0.00 C ATOM 461 C GLY A 35 8.298 0.235 -3.400 1.00 0.00 C ATOM 462 O GLY A 35 8.804 1.356 -3.469 1.00 0.00 O ATOM 0 H GLY A 35 9.165 -2.231 -2.098 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.154 -0.799 -3.656 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.937 -1.205 -4.849 1.00 0.00 H new ATOM 466 N HIS A 36 7.051 0.029 -2.990 1.00 0.00 N ATOM 467 CA HIS A 36 6.186 1.132 -2.588 1.00 0.00 C ATOM 468 C HIS A 36 6.423 1.504 -1.127 1.00 0.00 C ATOM 469 O HIS A 36 6.610 0.634 -0.277 1.00 0.00 O ATOM 470 CB HIS A 36 4.718 0.760 -2.800 1.00 0.00 C ATOM 471 CG HIS A 36 4.450 0.106 -4.120 1.00 0.00 C ATOM 472 ND1 HIS A 36 4.475 0.789 -5.318 1.00 0.00 N ATOM 473 CD2 HIS A 36 4.153 -1.178 -4.428 1.00 0.00 C ATOM 474 CE1 HIS A 36 4.203 -0.046 -6.304 1.00 0.00 C ATOM 475 NE2 HIS A 36 4.004 -1.246 -5.791 1.00 0.00 N ATOM 0 H HIS A 36 6.617 -0.892 -2.927 1.00 0.00 H new ATOM 0 HA HIS A 36 6.428 1.995 -3.208 1.00 0.00 H new ATOM 0 HB2 HIS A 36 4.403 0.089 -2.001 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.108 1.660 -2.719 1.00 0.00 H new ATOM 0 HD2 HIS A 36 4.052 -1.997 -3.731 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.152 0.209 -7.352 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.776 -2.087 -6.321 1.00 0.00 H new ATOM 483 N PHE A 37 6.414 2.803 -0.844 1.00 0.00 N ATOM 484 CA PHE A 37 6.630 3.290 0.514 1.00 0.00 C ATOM 485 C PHE A 37 5.300 3.559 1.213 1.00 0.00 C ATOM 486 O PHE A 37 4.319 3.945 0.578 1.00 0.00 O ATOM 487 CB PHE A 37 7.475 4.566 0.492 1.00 0.00 C ATOM 488 CG PHE A 37 8.893 4.338 0.054 1.00 0.00 C ATOM 489 CD1 PHE A 37 9.232 4.373 -1.288 1.00 0.00 C ATOM 490 CD2 PHE A 37 9.888 4.087 0.986 1.00 0.00 C ATOM 491 CE1 PHE A 37 10.537 4.164 -1.695 1.00 0.00 C ATOM 492 CE2 PHE A 37 11.194 3.877 0.586 1.00 0.00 C ATOM 493 CZ PHE A 37 11.519 3.915 -0.756 1.00 0.00 C ATOM 0 H PHE A 37 6.260 3.536 -1.536 1.00 0.00 H new ATOM 0 HA PHE A 37 7.163 2.519 1.070 1.00 0.00 H new ATOM 0 HB2 PHE A 37 7.009 5.290 -0.176 1.00 0.00 H new ATOM 0 HB3 PHE A 37 7.477 5.008 1.488 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.468 4.566 -2.026 1.00 0.00 H new ATOM 0 HD2 PHE A 37 9.640 4.055 2.037 1.00 0.00 H new ATOM 0 HE1 PHE A 37 10.788 4.195 -2.745 1.00 0.00 H new ATOM 0 HE2 PHE A 37 11.960 3.683 1.322 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.539 3.750 -1.071 1.00 0.00 H new ATOM 503 N PHE A 38 5.276 3.351 2.525 1.00 0.00 N ATOM 504 CA PHE A 38 4.067 3.569 3.311 1.00 0.00 C ATOM 505 C PHE A 38 4.406 4.162 4.676 1.00 0.00 C ATOM 506 O PHE A 38 5.452 3.863 5.253 1.00 0.00 O ATOM 507 CB PHE A 38 3.305 2.255 3.489 1.00 0.00 C ATOM 508 CG PHE A 38 2.955 1.584 2.191 1.00 0.00 C ATOM 509 CD1 PHE A 38 3.860 0.743 1.565 1.00 0.00 C ATOM 510 CD2 PHE A 38 1.721 1.797 1.598 1.00 0.00 C ATOM 511 CE1 PHE A 38 3.540 0.124 0.371 1.00 0.00 C ATOM 512 CE2 PHE A 38 1.396 1.181 0.404 1.00 0.00 C ATOM 513 CZ PHE A 38 2.307 0.345 -0.211 1.00 0.00 C ATOM 0 H PHE A 38 6.079 3.032 3.066 1.00 0.00 H new ATOM 0 HA PHE A 38 3.436 4.277 2.773 1.00 0.00 H new ATOM 0 HB2 PHE A 38 3.907 1.574 4.090 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.389 2.448 4.047 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.826 0.569 2.015 1.00 0.00 H new ATOM 0 HD2 PHE A 38 1.005 2.451 2.074 1.00 0.00 H new ATOM 0 HE1 PHE A 38 4.253 -0.532 -0.106 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.430 1.353 -0.048 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.056 -0.135 -1.145 1.00 0.00 H new ATOM 523 N HIS A 39 3.514 5.005 5.186 1.00 0.00 N ATOM 524 CA HIS A 39 3.717 5.641 6.483 1.00 0.00 C ATOM 525 C HIS A 39 3.731 4.603 7.601 1.00 0.00 C ATOM 526 O HIS A 39 3.087 3.559 7.499 1.00 0.00 O ATOM 527 CB HIS A 39 2.622 6.675 6.745 1.00 0.00 C ATOM 528 CG HIS A 39 2.760 7.916 5.918 1.00 0.00 C ATOM 529 ND1 HIS A 39 1.691 8.534 5.303 1.00 0.00 N ATOM 530 CD2 HIS A 39 3.849 8.656 5.606 1.00 0.00 C ATOM 531 CE1 HIS A 39 2.117 9.599 4.648 1.00 0.00 C ATOM 532 NE2 HIS A 39 3.424 9.696 4.817 1.00 0.00 N ATOM 0 H HIS A 39 2.644 5.264 4.721 1.00 0.00 H new ATOM 0 HA HIS A 39 4.684 6.144 6.466 1.00 0.00 H new ATOM 0 HB2 HIS A 39 1.651 6.222 6.546 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.636 6.948 7.800 1.00 0.00 H new ATOM 0 HD2 HIS A 39 4.864 8.464 5.920 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.502 10.275 4.073 1.00 0.00 H new ATOM 0 HE2 HIS A 39 4.020 10.425 4.425 1.00 0.00 H new ATOM 540 N ARG A 40 4.469 4.897 8.666 1.00 0.00 N ATOM 541 CA ARG A 40 4.568 3.988 9.802 1.00 0.00 C ATOM 542 C ARG A 40 3.234 3.888 10.535 1.00 0.00 C ATOM 543 O ARG A 40 3.067 3.058 11.429 1.00 0.00 O ATOM 544 CB ARG A 40 5.659 4.460 10.766 1.00 0.00 C ATOM 545 CG ARG A 40 7.028 3.870 10.471 1.00 0.00 C ATOM 546 CD ARG A 40 7.940 3.946 11.686 1.00 0.00 C ATOM 547 NE ARG A 40 7.740 2.819 12.592 1.00 0.00 N ATOM 548 CZ ARG A 40 8.043 2.853 13.885 1.00 0.00 C ATOM 549 NH1 ARG A 40 8.558 3.951 14.420 1.00 0.00 N ATOM 550 NH2 ARG A 40 7.831 1.786 14.646 1.00 0.00 N ATOM 0 H ARG A 40 5.007 5.758 8.766 1.00 0.00 H new ATOM 0 HA ARG A 40 4.830 3.000 9.424 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.724 5.547 10.723 1.00 0.00 H new ATOM 0 HB3 ARG A 40 5.371 4.198 11.784 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.919 2.831 10.161 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.484 4.405 9.638 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.979 3.967 11.358 1.00 0.00 H new ATOM 0 HD3 ARG A 40 7.755 4.878 12.220 1.00 0.00 H new ATOM 0 HE ARG A 40 7.346 1.958 12.212 1.00 0.00 H new ATOM 0 HH11 ARG A 40 8.723 4.773 13.839 1.00 0.00 H new ATOM 0 HH12 ARG A 40 8.790 3.974 15.413 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.435 0.939 14.238 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.064 1.813 15.639 1.00 0.00 H new ATOM 564 N SER A 41 2.288 4.739 10.152 1.00 0.00 N ATOM 565 CA SER A 41 0.970 4.749 10.776 1.00 0.00 C ATOM 566 C SER A 41 -0.089 4.211 9.818 1.00 0.00 C ATOM 567 O SER A 41 -0.905 3.367 10.187 1.00 0.00 O ATOM 568 CB SER A 41 0.603 6.167 11.217 1.00 0.00 C ATOM 569 OG SER A 41 0.500 7.037 10.103 1.00 0.00 O ATOM 0 H SER A 41 2.410 5.431 9.412 1.00 0.00 H new ATOM 0 HA SER A 41 1.004 4.101 11.652 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.343 6.150 11.758 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.358 6.543 11.908 1.00 0.00 H new ATOM 0 HG SER A 41 0.263 7.937 10.411 1.00 0.00 H new ATOM 575 N CYS A 42 -0.069 4.707 8.586 1.00 0.00 N ATOM 576 CA CYS A 42 -1.026 4.279 7.573 1.00 0.00 C ATOM 577 C CYS A 42 -0.963 2.768 7.369 1.00 0.00 C ATOM 578 O CYS A 42 -1.992 2.104 7.245 1.00 0.00 O ATOM 579 CB CYS A 42 -0.754 4.995 6.248 1.00 0.00 C ATOM 580 SG CYS A 42 -0.874 6.810 6.346 1.00 0.00 S ATOM 0 H CYS A 42 0.600 5.406 8.265 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.026 4.540 7.921 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.243 4.726 5.900 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.461 4.635 5.501 1.00 0.00 H new ATOM 0 HG CYS A 42 0.197 7.344 5.839 1.00 0.00 H new ATOM 585 N PHE A 43 0.253 2.231 7.336 1.00 0.00 N ATOM 586 CA PHE A 43 0.451 0.799 7.147 1.00 0.00 C ATOM 587 C PHE A 43 -0.180 0.007 8.288 1.00 0.00 C ATOM 588 O PHE A 43 0.359 -0.046 9.393 1.00 0.00 O ATOM 589 CB PHE A 43 1.944 0.477 7.053 1.00 0.00 C ATOM 590 CG PHE A 43 2.235 -0.819 6.352 1.00 0.00 C ATOM 591 CD1 PHE A 43 2.104 -0.923 4.976 1.00 0.00 C ATOM 592 CD2 PHE A 43 2.640 -1.933 7.068 1.00 0.00 C ATOM 593 CE1 PHE A 43 2.370 -2.114 4.329 1.00 0.00 C ATOM 594 CE2 PHE A 43 2.909 -3.128 6.426 1.00 0.00 C ATOM 595 CZ PHE A 43 2.774 -3.218 5.055 1.00 0.00 C ATOM 0 H PHE A 43 1.115 2.766 7.438 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.036 0.511 6.215 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.450 1.287 6.527 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.363 0.439 8.058 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.790 -0.063 4.403 1.00 0.00 H new ATOM 0 HD2 PHE A 43 2.747 -1.868 8.141 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.262 -2.182 3.257 1.00 0.00 H new ATOM 0 HE2 PHE A 43 3.224 -3.989 6.996 1.00 0.00 H new ATOM 0 HZ PHE A 43 2.984 -4.150 4.551 1.00 0.00 H new ATOM 605 N ARG A 44 -1.326 -0.607 8.011 1.00 0.00 N ATOM 606 CA ARG A 44 -2.033 -1.394 9.014 1.00 0.00 C ATOM 607 C ARG A 44 -2.722 -2.596 8.375 1.00 0.00 C ATOM 608 O ARG A 44 -2.784 -2.711 7.150 1.00 0.00 O ATOM 609 CB ARG A 44 -3.064 -0.528 9.740 1.00 0.00 C ATOM 610 CG ARG A 44 -2.466 0.699 10.409 1.00 0.00 C ATOM 611 CD ARG A 44 -3.546 1.675 10.849 1.00 0.00 C ATOM 612 NE ARG A 44 -2.986 2.838 11.534 1.00 0.00 N ATOM 613 CZ ARG A 44 -3.726 3.762 12.136 1.00 0.00 C ATOM 614 NH1 ARG A 44 -5.048 3.660 12.139 1.00 0.00 N ATOM 615 NH2 ARG A 44 -3.143 4.791 12.738 1.00 0.00 N ATOM 0 H ARG A 44 -1.784 -0.574 7.100 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.302 -1.757 9.736 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.824 -0.209 9.027 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.568 -1.133 10.494 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.877 0.393 11.273 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.785 1.196 9.718 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -4.113 2.005 9.979 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.246 1.166 11.511 1.00 0.00 H new ATOM 0 HE ARG A 44 -1.972 2.946 11.551 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.500 2.870 11.678 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.613 4.371 12.602 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.126 4.872 12.738 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.712 5.500 13.200 1.00 0.00 H new ATOM 629 N CYS A 45 -3.239 -3.489 9.212 1.00 0.00 N ATOM 630 CA CYS A 45 -3.923 -4.683 8.730 1.00 0.00 C ATOM 631 C CYS A 45 -5.047 -4.314 7.765 1.00 0.00 C ATOM 632 O CYS A 45 -5.468 -3.159 7.698 1.00 0.00 O ATOM 633 CB CYS A 45 -4.488 -5.482 9.906 1.00 0.00 C ATOM 634 SG CYS A 45 -5.101 -7.137 9.454 1.00 0.00 S ATOM 0 H CYS A 45 -3.197 -3.408 10.228 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.197 -5.297 8.197 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.713 -5.588 10.665 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.302 -4.916 10.359 1.00 0.00 H new ATOM 0 HG CYS A 45 -4.717 -8.001 10.347 1.00 0.00 H new ATOM 639 N HIS A 46 -5.528 -5.304 7.019 1.00 0.00 N ATOM 640 CA HIS A 46 -6.603 -5.084 6.058 1.00 0.00 C ATOM 641 C HIS A 46 -7.931 -5.602 6.602 1.00 0.00 C ATOM 642 O HIS A 46 -8.962 -5.521 5.933 1.00 0.00 O ATOM 643 CB HIS A 46 -6.278 -5.772 4.732 1.00 0.00 C ATOM 644 CG HIS A 46 -7.377 -5.669 3.719 1.00 0.00 C ATOM 645 ND1 HIS A 46 -7.375 -4.741 2.699 1.00 0.00 N ATOM 646 CD2 HIS A 46 -8.516 -6.385 3.572 1.00 0.00 C ATOM 647 CE1 HIS A 46 -8.466 -4.889 1.970 1.00 0.00 C ATOM 648 NE2 HIS A 46 -9.175 -5.881 2.478 1.00 0.00 N ATOM 0 H HIS A 46 -5.190 -6.266 7.062 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.693 -4.011 5.889 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -5.370 -5.333 4.317 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.066 -6.824 4.920 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -8.845 -7.201 4.198 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -8.733 -4.299 1.106 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -10.067 -6.218 2.116 1.00 0.00 H new ATOM 656 N THR A 47 -7.900 -6.135 7.819 1.00 0.00 N ATOM 657 CA THR A 47 -9.100 -6.667 8.452 1.00 0.00 C ATOM 658 C THR A 47 -9.376 -5.973 9.780 1.00 0.00 C ATOM 659 O THR A 47 -10.530 -5.756 10.151 1.00 0.00 O ATOM 660 CB THR A 47 -8.982 -8.184 8.693 1.00 0.00 C ATOM 661 OG1 THR A 47 -9.126 -8.890 7.456 1.00 0.00 O ATOM 662 CG2 THR A 47 -10.038 -8.659 9.680 1.00 0.00 C ATOM 0 H THR A 47 -7.056 -6.210 8.387 1.00 0.00 H new ATOM 0 HA THR A 47 -9.928 -6.478 7.768 1.00 0.00 H new ATOM 0 HB THR A 47 -7.997 -8.387 9.113 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.048 -9.853 7.618 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.935 -9.733 9.834 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.907 -8.142 10.630 1.00 0.00 H new ATOM 0 HG23 THR A 47 -11.030 -8.443 9.283 1.00 0.00 H new ATOM 670 N CYS A 48 -8.310 -5.625 10.493 1.00 0.00 N ATOM 671 CA CYS A 48 -8.437 -4.953 11.781 1.00 0.00 C ATOM 672 C CYS A 48 -7.738 -3.597 11.759 1.00 0.00 C ATOM 673 O CYS A 48 -7.812 -2.834 12.721 1.00 0.00 O ATOM 674 CB CYS A 48 -7.849 -5.824 12.893 1.00 0.00 C ATOM 675 SG CYS A 48 -6.122 -6.330 12.607 1.00 0.00 S ATOM 0 H CYS A 48 -7.348 -5.797 10.201 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.497 -4.792 11.976 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.905 -5.279 13.835 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -8.464 -6.717 13.004 1.00 0.00 H new ATOM 0 HG CYS A 48 -5.991 -6.754 11.385 1.00 0.00 H new ATOM 680 N GLU A 49 -7.059 -3.305 10.653 1.00 0.00 N ATOM 681 CA GLU A 49 -6.347 -2.041 10.506 1.00 0.00 C ATOM 682 C GLU A 49 -5.439 -1.786 11.706 1.00 0.00 C ATOM 683 O GLU A 49 -5.461 -0.707 12.296 1.00 0.00 O ATOM 684 CB GLU A 49 -7.338 -0.887 10.349 1.00 0.00 C ATOM 685 CG GLU A 49 -8.205 -0.994 9.105 1.00 0.00 C ATOM 686 CD GLU A 49 -9.448 -0.129 9.184 1.00 0.00 C ATOM 687 OE1 GLU A 49 -10.229 -0.297 10.144 1.00 0.00 O ATOM 688 OE2 GLU A 49 -9.640 0.716 8.285 1.00 0.00 O ATOM 0 H GLU A 49 -6.987 -3.926 9.847 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.729 -2.104 9.610 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.982 -0.850 11.228 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.787 0.053 10.318 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -7.620 -0.703 8.233 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -8.499 -2.034 8.960 1.00 0.00 H new ATOM 695 N ALA A 50 -4.640 -2.788 12.060 1.00 0.00 N ATOM 696 CA ALA A 50 -3.723 -2.672 13.187 1.00 0.00 C ATOM 697 C ALA A 50 -2.306 -2.372 12.713 1.00 0.00 C ATOM 698 O ALA A 50 -1.822 -2.967 11.749 1.00 0.00 O ATOM 699 CB ALA A 50 -3.745 -3.947 14.017 1.00 0.00 C ATOM 0 H ALA A 50 -4.610 -3.689 11.582 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.053 -1.840 13.809 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -3.056 -3.847 14.856 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -4.753 -4.118 14.394 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.442 -4.790 13.397 1.00 0.00 H new ATOM 705 N THR A 51 -1.642 -1.443 13.395 1.00 0.00 N ATOM 706 CA THR A 51 -0.281 -1.062 13.042 1.00 0.00 C ATOM 707 C THR A 51 0.590 -2.290 12.803 1.00 0.00 C ATOM 708 O THR A 51 1.102 -2.894 13.747 1.00 0.00 O ATOM 709 CB THR A 51 0.363 -0.197 14.142 1.00 0.00 C ATOM 710 OG1 THR A 51 -0.449 0.954 14.399 1.00 0.00 O ATOM 711 CG2 THR A 51 1.761 0.244 13.735 1.00 0.00 C ATOM 0 H THR A 51 -2.026 -0.941 14.195 1.00 0.00 H new ATOM 0 HA THR A 51 -0.344 -0.480 12.122 1.00 0.00 H new ATOM 0 HB THR A 51 0.438 -0.798 15.048 1.00 0.00 H new ATOM 0 HG1 THR A 51 -0.033 1.498 15.101 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.195 0.853 14.527 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.385 -0.634 13.569 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.705 0.829 12.817 1.00 0.00 H new ATOM 719 N LEU A 52 0.753 -2.656 11.537 1.00 0.00 N ATOM 720 CA LEU A 52 1.564 -3.813 11.173 1.00 0.00 C ATOM 721 C LEU A 52 3.037 -3.566 11.482 1.00 0.00 C ATOM 722 O LEU A 52 3.747 -2.935 10.700 1.00 0.00 O ATOM 723 CB LEU A 52 1.390 -4.136 9.688 1.00 0.00 C ATOM 724 CG LEU A 52 -0.037 -4.443 9.230 1.00 0.00 C ATOM 725 CD1 LEU A 52 -0.087 -4.615 7.720 1.00 0.00 C ATOM 726 CD2 LEU A 52 -0.565 -5.688 9.929 1.00 0.00 C ATOM 0 H LEU A 52 0.334 -2.169 10.745 1.00 0.00 H new ATOM 0 HA LEU A 52 1.226 -4.663 11.766 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.763 -3.292 9.107 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.020 -4.992 9.447 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.675 -3.601 9.500 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.110 -4.833 7.412 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.249 -3.697 7.238 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.564 -5.439 7.426 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.581 -5.892 9.591 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.074 -6.538 9.690 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.566 -5.527 11.007 1.00 0.00 H new ATOM 738 N TRP A 53 3.488 -4.068 12.626 1.00 0.00 N ATOM 739 CA TRP A 53 4.877 -3.904 13.037 1.00 0.00 C ATOM 740 C TRP A 53 5.808 -4.730 12.156 1.00 0.00 C ATOM 741 O TRP A 53 5.407 -5.725 11.551 1.00 0.00 O ATOM 742 CB TRP A 53 5.049 -4.309 14.502 1.00 0.00 C ATOM 743 CG TRP A 53 3.836 -4.036 15.340 1.00 0.00 C ATOM 744 CD1 TRP A 53 2.717 -4.812 15.439 1.00 0.00 C ATOM 745 CD2 TRP A 53 3.621 -2.907 16.193 1.00 0.00 C ATOM 746 NE1 TRP A 53 1.819 -4.234 16.304 1.00 0.00 N ATOM 747 CE2 TRP A 53 2.350 -3.065 16.780 1.00 0.00 C ATOM 748 CE3 TRP A 53 4.378 -1.779 16.521 1.00 0.00 C ATOM 749 CZ2 TRP A 53 1.822 -2.136 17.673 1.00 0.00 C ATOM 750 CZ3 TRP A 53 3.853 -0.858 17.407 1.00 0.00 C ATOM 751 CH2 TRP A 53 2.586 -1.041 17.976 1.00 0.00 C ATOM 0 H TRP A 53 2.912 -4.592 13.285 1.00 0.00 H new ATOM 0 HA TRP A 53 5.140 -2.852 12.925 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.285 -5.372 14.552 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.900 -3.773 14.922 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.561 -5.743 14.915 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.905 -4.614 16.551 1.00 0.00 H new ATOM 0 HE3 TRP A 53 5.357 -1.630 16.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.845 -2.274 18.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 4.429 0.018 17.665 1.00 0.00 H new ATOM 0 HH2 TRP A 53 2.204 -0.304 18.667 1.00 0.00 H new ATOM 762 N PRO A 54 7.080 -4.311 12.080 1.00 0.00 N ATOM 763 CA PRO A 54 8.093 -5.000 11.276 1.00 0.00 C ATOM 764 C PRO A 54 8.472 -6.357 11.858 1.00 0.00 C ATOM 765 O PRO A 54 9.484 -6.945 11.481 1.00 0.00 O ATOM 766 CB PRO A 54 9.290 -4.046 11.320 1.00 0.00 C ATOM 767 CG PRO A 54 9.111 -3.273 12.581 1.00 0.00 C ATOM 768 CD PRO A 54 7.626 -3.133 12.775 1.00 0.00 C ATOM 0 HA PRO A 54 7.737 -5.213 10.268 1.00 0.00 H new ATOM 0 HB2 PRO A 54 10.233 -4.593 11.321 1.00 0.00 H new ATOM 0 HB3 PRO A 54 9.304 -3.388 10.451 1.00 0.00 H new ATOM 0 HG2 PRO A 54 9.567 -3.791 13.424 1.00 0.00 H new ATOM 0 HG3 PRO A 54 9.589 -2.296 12.511 1.00 0.00 H new ATOM 0 HD2 PRO A 54 7.357 -3.129 13.831 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.250 -2.204 12.347 1.00 0.00 H new ATOM 776 N GLY A 55 7.651 -6.850 12.781 1.00 0.00 N ATOM 777 CA GLY A 55 7.918 -8.135 13.401 1.00 0.00 C ATOM 778 C GLY A 55 6.648 -8.889 13.742 1.00 0.00 C ATOM 779 O GLY A 55 6.614 -9.663 14.697 1.00 0.00 O ATOM 0 H GLY A 55 6.806 -6.383 13.110 1.00 0.00 H new ATOM 0 HA2 GLY A 55 8.527 -8.740 12.729 1.00 0.00 H new ATOM 0 HA3 GLY A 55 8.501 -7.983 14.309 1.00 0.00 H new ATOM 783 N GLY A 56 5.597 -8.660 12.959 1.00 0.00 N ATOM 784 CA GLY A 56 4.332 -9.330 13.201 1.00 0.00 C ATOM 785 C GLY A 56 3.325 -9.082 12.096 1.00 0.00 C ATOM 786 O GLY A 56 2.185 -8.700 12.360 1.00 0.00 O ATOM 0 H GLY A 56 5.599 -8.023 12.162 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.505 -10.402 13.297 1.00 0.00 H new ATOM 0 HA3 GLY A 56 3.918 -8.987 14.149 1.00 0.00 H new ATOM 790 N TYR A 57 3.746 -9.299 10.855 1.00 0.00 N ATOM 791 CA TYR A 57 2.873 -9.093 9.705 1.00 0.00 C ATOM 792 C TYR A 57 3.365 -9.887 8.499 1.00 0.00 C ATOM 793 O TYR A 57 4.555 -10.174 8.375 1.00 0.00 O ATOM 794 CB TYR A 57 2.799 -7.606 9.354 1.00 0.00 C ATOM 795 CG TYR A 57 3.842 -7.167 8.352 1.00 0.00 C ATOM 796 CD1 TYR A 57 5.139 -6.870 8.754 1.00 0.00 C ATOM 797 CD2 TYR A 57 3.532 -7.050 7.003 1.00 0.00 C ATOM 798 CE1 TYR A 57 6.095 -6.468 7.842 1.00 0.00 C ATOM 799 CE2 TYR A 57 4.482 -6.651 6.083 1.00 0.00 C ATOM 800 CZ TYR A 57 5.762 -6.360 6.508 1.00 0.00 C ATOM 801 OH TYR A 57 6.712 -5.961 5.596 1.00 0.00 O ATOM 0 H TYR A 57 4.686 -9.617 10.619 1.00 0.00 H new ATOM 0 HA TYR A 57 1.877 -9.447 9.969 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.809 -7.384 8.956 1.00 0.00 H new ATOM 0 HB3 TYR A 57 2.914 -7.020 10.266 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.404 -6.955 9.798 1.00 0.00 H new ATOM 0 HD2 TYR A 57 2.530 -7.275 6.668 1.00 0.00 H new ATOM 0 HE1 TYR A 57 7.098 -6.239 8.172 1.00 0.00 H new ATOM 0 HE2 TYR A 57 4.224 -6.567 5.038 1.00 0.00 H new ATOM 0 HH TYR A 57 6.316 -5.937 4.700 1.00 0.00 H new ATOM 811 N GLU A 58 2.439 -10.238 7.612 1.00 0.00 N ATOM 812 CA GLU A 58 2.778 -10.999 6.415 1.00 0.00 C ATOM 813 C GLU A 58 1.780 -10.723 5.294 1.00 0.00 C ATOM 814 O GLU A 58 0.634 -10.353 5.547 1.00 0.00 O ATOM 815 CB GLU A 58 2.808 -12.497 6.728 1.00 0.00 C ATOM 816 CG GLU A 58 4.176 -13.001 7.157 1.00 0.00 C ATOM 817 CD GLU A 58 5.139 -13.136 5.993 1.00 0.00 C ATOM 818 OE1 GLU A 58 5.030 -14.130 5.245 1.00 0.00 O ATOM 819 OE2 GLU A 58 6.002 -12.248 5.831 1.00 0.00 O ATOM 0 H GLU A 58 1.449 -10.008 7.700 1.00 0.00 H new ATOM 0 HA GLU A 58 3.767 -10.684 6.083 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.088 -12.709 7.518 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.486 -13.051 5.846 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.596 -12.317 7.894 1.00 0.00 H new ATOM 0 HG3 GLU A 58 4.066 -13.969 7.647 1.00 0.00 H new ATOM 826 N GLN A 59 2.225 -10.906 4.055 1.00 0.00 N ATOM 827 CA GLN A 59 1.372 -10.676 2.895 1.00 0.00 C ATOM 828 C GLN A 59 0.894 -11.996 2.300 1.00 0.00 C ATOM 829 O GLN A 59 1.672 -12.938 2.148 1.00 0.00 O ATOM 830 CB GLN A 59 2.123 -9.867 1.836 1.00 0.00 C ATOM 831 CG GLN A 59 1.468 -9.903 0.465 1.00 0.00 C ATOM 832 CD GLN A 59 1.982 -11.039 -0.397 1.00 0.00 C ATOM 833 OE1 GLN A 59 2.527 -12.020 0.109 1.00 0.00 O ATOM 834 NE2 GLN A 59 1.812 -10.911 -1.708 1.00 0.00 N ATOM 0 H GLN A 59 3.171 -11.213 3.829 1.00 0.00 H new ATOM 0 HA GLN A 59 0.500 -10.110 3.223 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.197 -8.831 2.167 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.141 -10.249 1.753 1.00 0.00 H new ATOM 0 HG2 GLN A 59 0.389 -10.002 0.584 1.00 0.00 H new ATOM 0 HG3 GLN A 59 1.647 -8.956 -0.044 1.00 0.00 H new ATOM 0 HE21 GLN A 59 1.355 -10.081 -2.084 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.139 -11.643 -2.339 1.00 0.00 H new ATOM 843 N HIS A 60 -0.390 -12.057 1.964 1.00 0.00 N ATOM 844 CA HIS A 60 -0.972 -13.263 1.385 1.00 0.00 C ATOM 845 C HIS A 60 -0.757 -13.298 -0.125 1.00 0.00 C ATOM 846 O HIS A 60 -1.154 -12.390 -0.855 1.00 0.00 O ATOM 847 CB HIS A 60 -2.466 -13.336 1.700 1.00 0.00 C ATOM 848 CG HIS A 60 -3.065 -14.687 1.454 1.00 0.00 C ATOM 849 ND1 HIS A 60 -3.851 -14.973 0.357 1.00 0.00 N ATOM 850 CD2 HIS A 60 -2.988 -15.833 2.169 1.00 0.00 C ATOM 851 CE1 HIS A 60 -4.232 -16.237 0.410 1.00 0.00 C ATOM 852 NE2 HIS A 60 -3.722 -16.781 1.500 1.00 0.00 N ATOM 0 H HIS A 60 -1.047 -11.286 2.082 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.473 -14.126 1.826 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.623 -13.063 2.744 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -2.993 -12.598 1.095 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.449 -15.976 3.094 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -4.855 -16.740 -0.315 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -3.852 -17.748 1.797 1.00 0.00 H new ATOM 860 N PRO A 61 -0.111 -14.371 -0.607 1.00 0.00 N ATOM 861 CA PRO A 61 0.172 -14.550 -2.034 1.00 0.00 C ATOM 862 C PRO A 61 -1.090 -14.823 -2.845 1.00 0.00 C ATOM 863 O PRO A 61 -1.037 -14.960 -4.067 1.00 0.00 O ATOM 864 CB PRO A 61 1.099 -15.768 -2.061 1.00 0.00 C ATOM 865 CG PRO A 61 0.768 -16.524 -0.821 1.00 0.00 C ATOM 866 CD PRO A 61 0.391 -15.492 0.205 1.00 0.00 C ATOM 0 HA PRO A 61 0.608 -13.655 -2.479 1.00 0.00 H new ATOM 0 HB2 PRO A 61 0.930 -16.374 -2.951 1.00 0.00 H new ATOM 0 HB3 PRO A 61 2.147 -15.468 -2.074 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -0.053 -17.219 -0.995 1.00 0.00 H new ATOM 0 HG3 PRO A 61 1.620 -17.115 -0.485 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -0.371 -15.865 0.889 1.00 0.00 H new ATOM 0 HD3 PRO A 61 1.247 -15.197 0.812 1.00 0.00 H new ATOM 874 N GLY A 62 -2.225 -14.901 -2.158 1.00 0.00 N ATOM 875 CA GLY A 62 -3.485 -15.157 -2.831 1.00 0.00 C ATOM 876 C GLY A 62 -4.013 -13.935 -3.556 1.00 0.00 C ATOM 877 O GLY A 62 -4.017 -13.888 -4.787 1.00 0.00 O ATOM 0 H GLY A 62 -2.295 -14.791 -1.146 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -3.354 -15.971 -3.544 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.223 -15.489 -2.101 1.00 0.00 H new ATOM 881 N ASP A 63 -4.463 -12.945 -2.793 1.00 0.00 N ATOM 882 CA ASP A 63 -4.997 -11.717 -3.371 1.00 0.00 C ATOM 883 C ASP A 63 -3.880 -10.715 -3.645 1.00 0.00 C ATOM 884 O ASP A 63 -3.834 -10.097 -4.708 1.00 0.00 O ATOM 885 CB ASP A 63 -6.035 -11.098 -2.434 1.00 0.00 C ATOM 886 CG ASP A 63 -5.612 -11.157 -0.979 1.00 0.00 C ATOM 887 OD1 ASP A 63 -4.568 -10.561 -0.641 1.00 0.00 O ATOM 888 OD2 ASP A 63 -6.324 -11.800 -0.180 1.00 0.00 O ATOM 0 H ASP A 63 -4.469 -12.969 -1.773 1.00 0.00 H new ATOM 0 HA ASP A 63 -5.476 -11.968 -4.318 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -6.203 -10.059 -2.718 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -6.985 -11.619 -2.554 1.00 0.00 H new ATOM 893 N GLY A 64 -2.981 -10.558 -2.678 1.00 0.00 N ATOM 894 CA GLY A 64 -1.877 -9.629 -2.835 1.00 0.00 C ATOM 895 C GLY A 64 -1.962 -8.461 -1.873 1.00 0.00 C ATOM 896 O GLY A 64 -1.537 -7.351 -2.194 1.00 0.00 O ATOM 0 H GLY A 64 -2.998 -11.058 -1.789 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -0.936 -10.157 -2.678 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -1.865 -9.253 -3.858 1.00 0.00 H new ATOM 900 N HIS A 65 -2.514 -8.709 -0.689 1.00 0.00 N ATOM 901 CA HIS A 65 -2.654 -7.668 0.322 1.00 0.00 C ATOM 902 C HIS A 65 -1.825 -7.998 1.560 1.00 0.00 C ATOM 903 O HIS A 65 -1.268 -9.090 1.674 1.00 0.00 O ATOM 904 CB HIS A 65 -4.124 -7.498 0.709 1.00 0.00 C ATOM 905 CG HIS A 65 -4.897 -6.635 -0.239 1.00 0.00 C ATOM 906 ND1 HIS A 65 -5.052 -5.276 -0.064 1.00 0.00 N ATOM 907 CD2 HIS A 65 -5.559 -6.944 -1.378 1.00 0.00 C ATOM 908 CE1 HIS A 65 -5.778 -4.787 -1.054 1.00 0.00 C ATOM 909 NE2 HIS A 65 -6.098 -5.778 -1.865 1.00 0.00 N ATOM 0 H HIS A 65 -2.871 -9.622 -0.407 1.00 0.00 H new ATOM 0 HA HIS A 65 -2.287 -6.733 -0.101 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.594 -8.480 0.759 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.180 -7.067 1.708 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -5.647 -7.925 -1.822 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -6.061 -3.752 -1.178 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.655 -5.692 -2.715 1.00 0.00 H new ATOM 917 N PHE A 66 -1.747 -7.047 2.485 1.00 0.00 N ATOM 918 CA PHE A 66 -0.984 -7.235 3.713 1.00 0.00 C ATOM 919 C PHE A 66 -1.914 -7.385 4.913 1.00 0.00 C ATOM 920 O PHE A 66 -2.736 -6.510 5.188 1.00 0.00 O ATOM 921 CB PHE A 66 -0.033 -6.057 3.934 1.00 0.00 C ATOM 922 CG PHE A 66 1.167 -6.078 3.032 1.00 0.00 C ATOM 923 CD1 PHE A 66 1.112 -5.507 1.770 1.00 0.00 C ATOM 924 CD2 PHE A 66 2.351 -6.667 3.445 1.00 0.00 C ATOM 925 CE1 PHE A 66 2.215 -5.526 0.938 1.00 0.00 C ATOM 926 CE2 PHE A 66 3.457 -6.688 2.617 1.00 0.00 C ATOM 927 CZ PHE A 66 3.389 -6.116 1.362 1.00 0.00 C ATOM 0 H PHE A 66 -2.203 -6.138 2.407 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.400 -8.150 3.612 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.578 -5.126 3.778 1.00 0.00 H new ATOM 0 HB3 PHE A 66 0.302 -6.061 4.971 1.00 0.00 H new ATOM 0 HD1 PHE A 66 0.197 -5.042 1.433 1.00 0.00 H new ATOM 0 HD2 PHE A 66 2.410 -7.115 4.426 1.00 0.00 H new ATOM 0 HE1 PHE A 66 2.159 -5.079 -0.044 1.00 0.00 H new ATOM 0 HE2 PHE A 66 4.374 -7.151 2.951 1.00 0.00 H new ATOM 0 HZ PHE A 66 4.252 -6.130 0.713 1.00 0.00 H new ATOM 937 N TYR A 67 -1.779 -8.499 5.623 1.00 0.00 N ATOM 938 CA TYR A 67 -2.609 -8.766 6.792 1.00 0.00 C ATOM 939 C TYR A 67 -1.749 -9.136 7.997 1.00 0.00 C ATOM 940 O TYR A 67 -0.572 -9.468 7.857 1.00 0.00 O ATOM 941 CB TYR A 67 -3.600 -9.892 6.494 1.00 0.00 C ATOM 942 CG TYR A 67 -4.374 -9.692 5.210 1.00 0.00 C ATOM 943 CD1 TYR A 67 -3.827 -10.046 3.983 1.00 0.00 C ATOM 944 CD2 TYR A 67 -5.654 -9.151 5.225 1.00 0.00 C ATOM 945 CE1 TYR A 67 -4.530 -9.865 2.809 1.00 0.00 C ATOM 946 CE2 TYR A 67 -6.365 -8.967 4.055 1.00 0.00 C ATOM 947 CZ TYR A 67 -5.799 -9.325 2.850 1.00 0.00 C ATOM 948 OH TYR A 67 -6.504 -9.145 1.681 1.00 0.00 O ATOM 0 H TYR A 67 -1.103 -9.232 5.410 1.00 0.00 H new ATOM 0 HA TYR A 67 -3.163 -7.857 7.028 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -3.059 -10.836 6.439 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -4.303 -9.975 7.323 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -2.834 -10.470 3.947 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -6.100 -8.870 6.167 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -4.089 -10.145 1.864 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -7.359 -8.545 4.084 1.00 0.00 H new ATOM 0 HH TYR A 67 -7.380 -8.756 1.884 1.00 0.00 H new ATOM 958 N CYS A 68 -2.347 -9.078 9.182 1.00 0.00 N ATOM 959 CA CYS A 68 -1.639 -9.407 10.414 1.00 0.00 C ATOM 960 C CYS A 68 -1.440 -10.915 10.541 1.00 0.00 C ATOM 961 O CYS A 68 -2.010 -11.694 9.775 1.00 0.00 O ATOM 962 CB CYS A 68 -2.409 -8.879 11.626 1.00 0.00 C ATOM 963 SG CYS A 68 -4.032 -9.668 11.877 1.00 0.00 S ATOM 0 H CYS A 68 -3.321 -8.806 9.316 1.00 0.00 H new ATOM 0 HA CYS A 68 -0.659 -8.931 10.379 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -1.803 -9.026 12.520 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -2.553 -7.805 11.512 1.00 0.00 H new ATOM 0 HG CYS A 68 -4.605 -9.157 12.926 1.00 0.00 H new ATOM 968 N LEU A 69 -0.629 -11.319 11.512 1.00 0.00 N ATOM 969 CA LEU A 69 -0.355 -12.733 11.741 1.00 0.00 C ATOM 970 C LEU A 69 -1.510 -13.399 12.480 1.00 0.00 C ATOM 971 O LEU A 69 -1.380 -14.520 12.972 1.00 0.00 O ATOM 972 CB LEU A 69 0.940 -12.899 12.538 1.00 0.00 C ATOM 973 CG LEU A 69 2.155 -12.134 12.012 1.00 0.00 C ATOM 974 CD1 LEU A 69 3.405 -12.518 12.790 1.00 0.00 C ATOM 975 CD2 LEU A 69 2.348 -12.396 10.526 1.00 0.00 C ATOM 0 H LEU A 69 -0.150 -10.687 12.154 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.242 -13.218 10.771 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.754 -12.584 13.565 1.00 0.00 H new ATOM 0 HB3 LEU A 69 1.190 -13.960 12.570 1.00 0.00 H new ATOM 0 HG LEU A 69 1.978 -11.068 12.152 1.00 0.00 H new ATOM 0 HD11 LEU A 69 4.260 -11.964 12.402 1.00 0.00 H new ATOM 0 HD12 LEU A 69 3.265 -12.278 13.844 1.00 0.00 H new ATOM 0 HD13 LEU A 69 3.587 -13.587 12.682 1.00 0.00 H new ATOM 0 HD21 LEU A 69 3.217 -11.843 10.169 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.503 -13.462 10.362 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.462 -12.070 9.981 1.00 0.00 H new ATOM 987 N GLN A 70 -2.640 -12.703 12.553 1.00 0.00 N ATOM 988 CA GLN A 70 -3.818 -13.228 13.232 1.00 0.00 C ATOM 989 C GLN A 70 -5.018 -13.265 12.290 1.00 0.00 C ATOM 990 O GLN A 70 -6.042 -13.877 12.596 1.00 0.00 O ATOM 991 CB GLN A 70 -4.146 -12.380 14.462 1.00 0.00 C ATOM 992 CG GLN A 70 -5.323 -12.905 15.267 1.00 0.00 C ATOM 993 CD GLN A 70 -5.720 -11.973 16.396 1.00 0.00 C ATOM 994 OE1 GLN A 70 -5.176 -10.877 16.532 1.00 0.00 O ATOM 995 NE2 GLN A 70 -6.674 -12.405 17.212 1.00 0.00 N ATOM 0 H GLN A 70 -2.764 -11.774 12.150 1.00 0.00 H new ATOM 0 HA GLN A 70 -3.598 -14.247 13.551 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.268 -12.334 15.106 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -4.361 -11.360 14.143 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -6.176 -13.050 14.604 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -5.070 -13.882 15.679 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -7.097 -13.321 17.062 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -6.983 -11.821 17.989 1.00 0.00 H new ATOM 1004 N HIS A 71 -4.884 -12.604 11.144 1.00 0.00 N ATOM 1005 CA HIS A 71 -5.957 -12.561 10.157 1.00 0.00 C ATOM 1006 C HIS A 71 -5.483 -13.109 8.815 1.00 0.00 C ATOM 1007 O HIS A 71 -6.291 -13.508 7.975 1.00 0.00 O ATOM 1008 CB HIS A 71 -6.464 -11.129 9.986 1.00 0.00 C ATOM 1009 CG HIS A 71 -7.416 -10.698 11.060 1.00 0.00 C ATOM 1010 ND1 HIS A 71 -7.922 -9.419 11.148 1.00 0.00 N ATOM 1011 CD2 HIS A 71 -7.955 -11.387 12.093 1.00 0.00 C ATOM 1012 CE1 HIS A 71 -8.729 -9.338 12.191 1.00 0.00 C ATOM 1013 NE2 HIS A 71 -8.767 -10.519 12.781 1.00 0.00 N ATOM 0 H HIS A 71 -4.044 -12.091 10.876 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.774 -13.187 10.517 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -5.612 -10.450 9.973 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -6.957 -11.040 9.018 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -7.779 -12.426 12.332 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -9.266 -8.456 12.507 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -9.311 -10.749 13.613 1.00 0.00 H new ATOM 1021 N LEU A 72 -4.169 -13.125 8.619 1.00 0.00 N ATOM 1022 CA LEU A 72 -3.587 -13.623 7.377 1.00 0.00 C ATOM 1023 C LEU A 72 -4.116 -15.015 7.048 1.00 0.00 C ATOM 1024 O LEU A 72 -3.890 -15.981 7.777 1.00 0.00 O ATOM 1025 CB LEU A 72 -2.061 -13.658 7.485 1.00 0.00 C ATOM 1026 CG LEU A 72 -1.302 -13.903 6.180 1.00 0.00 C ATOM 1027 CD1 LEU A 72 -0.946 -12.583 5.514 1.00 0.00 C ATOM 1028 CD2 LEU A 72 -0.049 -14.727 6.439 1.00 0.00 C ATOM 0 H LEU A 72 -3.487 -12.799 9.304 1.00 0.00 H new ATOM 0 HA LEU A 72 -3.874 -12.946 6.572 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.725 -12.710 7.905 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -1.785 -14.438 8.195 1.00 0.00 H new ATOM 0 HG LEU A 72 -1.949 -14.464 5.505 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.406 -12.777 4.587 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -1.858 -12.029 5.294 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.318 -11.996 6.183 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.479 -14.892 5.500 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.601 -14.193 7.132 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.328 -15.688 6.872 1.00 0.00 H new ATOM 1040 N PRO A 73 -4.837 -15.123 5.921 1.00 0.00 N ATOM 1041 CA PRO A 73 -5.411 -16.393 5.468 1.00 0.00 C ATOM 1042 C PRO A 73 -4.345 -17.376 4.996 1.00 0.00 C ATOM 1043 O PRO A 73 -3.167 -17.032 4.908 1.00 0.00 O ATOM 1044 CB PRO A 73 -6.310 -15.979 4.300 1.00 0.00 C ATOM 1045 CG PRO A 73 -5.718 -14.707 3.799 1.00 0.00 C ATOM 1046 CD PRO A 73 -5.145 -14.014 5.004 1.00 0.00 C ATOM 0 HA PRO A 73 -5.939 -16.910 6.269 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -6.325 -16.742 3.522 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.340 -15.835 4.625 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -4.944 -14.903 3.057 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -6.474 -14.088 3.316 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.252 -13.442 4.752 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -5.858 -13.316 5.443 1.00 0.00 H new ATOM 1054 N GLN A 74 -4.766 -18.600 4.694 1.00 0.00 N ATOM 1055 CA GLN A 74 -3.846 -19.632 4.232 1.00 0.00 C ATOM 1056 C GLN A 74 -4.510 -20.526 3.190 1.00 0.00 C ATOM 1057 O GLN A 74 -5.596 -21.061 3.416 1.00 0.00 O ATOM 1058 CB GLN A 74 -3.360 -20.477 5.411 1.00 0.00 C ATOM 1059 CG GLN A 74 -2.080 -19.957 6.045 1.00 0.00 C ATOM 1060 CD GLN A 74 -0.838 -20.383 5.286 1.00 0.00 C ATOM 1061 OE1 GLN A 74 -0.705 -21.541 4.890 1.00 0.00 O ATOM 1062 NE2 GLN A 74 0.080 -19.446 5.079 1.00 0.00 N ATOM 0 H GLN A 74 -5.738 -18.901 4.761 1.00 0.00 H new ATOM 0 HA GLN A 74 -2.990 -19.140 3.770 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -4.143 -20.513 6.169 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -3.198 -21.500 5.072 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -2.118 -18.869 6.091 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -2.015 -20.317 7.072 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -0.071 -18.498 5.425 1.00 0.00 H new ATOM 0 HE22 GLN A 74 0.936 -19.674 4.574 1.00 0.00 H new