USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=15 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 138:sc= 2.24 USER MOD Set 1.2: A 48 CYS SG : rot -49:sc= 0.36 USER MOD Set 1.3: A 68 CYS SG : rot 180:sc= -0.63 USER MOD Set 1.4: A 71 HIS : no HD1:sc= -9.47! C(o=-7.5!,f=-11!) USER MOD Set 2.1: A 65 HIS : no HD1:sc= -0.112 X(o=-0.58,f=-0.47) USER MOD Set 2.2: A 67 TYR OH : rot 180:sc= -0.47 USER MOD Set 3.1: A 18 CYS SG : rot 146:sc= 0.266 USER MOD Set 3.2: A 21 CYS SG : rot -58:sc= 0.236 USER MOD Set 3.3: A 39 HIS : no HD1:sc= -1.82! C(o=-1.6!,f=-5.1!) USER MOD Set 3.4: A 42 CYS SG : rot 180:sc= -0.258 USER MOD Single : A 24 HIS : no HE2:sc= 0.495 K(o=0.49,f=-2.9!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot -74:sc= 0.128 USER MOD Single : A 34 ASN : amide:sc= 0 K(o=0,f=-1.3!) 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= -0.394 USER MOD Single : A 46 HIS : no HD1:sc= -3.03! K(o=-3!,f=-1.4) 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= -0.154 K(o=-0.15,f=-1.8!) USER MOD Single : A 60 HIS : no HE2:sc= -3.73! C(o=-3.7!,f=-5.5!) USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 GLN : amide:sc= -4.1! C(o=-4.1!,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 166 N ASP A 16 8.533 9.604 -3.528 1.00 0.00 N ATOM 167 CA ASP A 16 8.817 9.335 -2.123 1.00 0.00 C ATOM 168 C ASP A 16 7.688 9.845 -1.233 1.00 0.00 C ATOM 169 O ASP A 16 7.929 10.519 -0.231 1.00 0.00 O ATOM 170 CB ASP A 16 10.139 9.986 -1.715 1.00 0.00 C ATOM 171 CG ASP A 16 11.339 9.303 -2.341 1.00 0.00 C ATOM 172 OD1 ASP A 16 11.168 8.650 -3.391 1.00 0.00 O ATOM 173 OD2 ASP A 16 12.449 9.422 -1.782 1.00 0.00 O ATOM 0 HA ASP A 16 8.897 8.256 -1.994 1.00 0.00 H new ATOM 0 HB2 ASP A 16 10.129 11.036 -2.007 1.00 0.00 H new ATOM 0 HB3 ASP A 16 10.234 9.958 -0.630 1.00 0.00 H new ATOM 178 N LEU A 17 6.455 9.519 -1.606 1.00 0.00 N ATOM 179 CA LEU A 17 5.287 9.944 -0.842 1.00 0.00 C ATOM 180 C LEU A 17 4.356 8.768 -0.571 1.00 0.00 C ATOM 181 O LEU A 17 4.049 7.985 -1.470 1.00 0.00 O ATOM 182 CB LEU A 17 4.535 11.044 -1.593 1.00 0.00 C ATOM 183 CG LEU A 17 5.392 12.171 -2.169 1.00 0.00 C ATOM 184 CD1 LEU A 17 4.581 13.017 -3.137 1.00 0.00 C ATOM 185 CD2 LEU A 17 5.960 13.033 -1.051 1.00 0.00 C ATOM 0 H LEU A 17 6.238 8.962 -2.433 1.00 0.00 H new ATOM 0 HA LEU A 17 5.632 10.337 0.114 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.979 10.584 -2.410 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.802 11.482 -0.916 1.00 0.00 H new ATOM 0 HG LEU A 17 6.223 11.726 -2.716 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.208 13.814 -3.537 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.223 12.392 -3.955 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.730 13.453 -2.614 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.567 13.830 -1.479 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.143 13.468 -0.476 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.577 12.419 -0.396 1.00 0.00 H new ATOM 197 N CYS A 18 3.906 8.650 0.674 1.00 0.00 N ATOM 198 CA CYS A 18 3.007 7.570 1.064 1.00 0.00 C ATOM 199 C CYS A 18 2.099 7.173 -0.095 1.00 0.00 C ATOM 200 O CYS A 18 1.478 8.024 -0.731 1.00 0.00 O ATOM 201 CB CYS A 18 2.162 7.992 2.268 1.00 0.00 C ATOM 202 SG CYS A 18 1.188 6.640 3.003 1.00 0.00 S ATOM 0 H CYS A 18 4.149 9.289 1.430 1.00 0.00 H new ATOM 0 HA CYS A 18 3.613 6.707 1.339 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.819 8.409 3.031 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.484 8.789 1.961 1.00 0.00 H new ATOM 0 HG CYS A 18 1.111 6.810 4.289 1.00 0.00 H new ATOM 207 N ALA A 19 2.026 5.874 -0.365 1.00 0.00 N ATOM 208 CA ALA A 19 1.193 5.363 -1.446 1.00 0.00 C ATOM 209 C ALA A 19 -0.228 5.091 -0.962 1.00 0.00 C ATOM 210 O ALA A 19 -1.069 4.602 -1.717 1.00 0.00 O ATOM 211 CB ALA A 19 1.804 4.098 -2.031 1.00 0.00 C ATOM 0 H ALA A 19 2.534 5.156 0.151 1.00 0.00 H new ATOM 0 HA ALA A 19 1.145 6.124 -2.225 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.171 3.728 -2.837 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.797 4.321 -2.422 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.882 3.338 -1.253 1.00 0.00 H new ATOM 217 N LEU A 20 -0.489 5.411 0.301 1.00 0.00 N ATOM 218 CA LEU A 20 -1.809 5.201 0.886 1.00 0.00 C ATOM 219 C LEU A 20 -2.588 6.510 0.956 1.00 0.00 C ATOM 220 O LEU A 20 -3.744 6.581 0.537 1.00 0.00 O ATOM 221 CB LEU A 20 -1.678 4.596 2.285 1.00 0.00 C ATOM 222 CG LEU A 20 -1.580 3.072 2.351 1.00 0.00 C ATOM 223 CD1 LEU A 20 -0.845 2.638 3.609 1.00 0.00 C ATOM 224 CD2 LEU A 20 -2.966 2.446 2.298 1.00 0.00 C ATOM 0 H LEU A 20 0.196 5.817 0.939 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.357 4.508 0.247 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.792 5.018 2.760 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.537 4.911 2.877 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.013 2.726 1.487 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.785 1.550 3.638 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.161 3.057 3.605 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.383 2.996 4.487 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.877 1.361 2.346 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.557 2.799 3.143 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.458 2.729 1.367 1.00 0.00 H new ATOM 236 N CYS A 21 -1.947 7.546 1.487 1.00 0.00 N ATOM 237 CA CYS A 21 -2.578 8.855 1.611 1.00 0.00 C ATOM 238 C CYS A 21 -2.028 9.825 0.569 1.00 0.00 C ATOM 239 O CYS A 21 -2.773 10.603 -0.025 1.00 0.00 O ATOM 240 CB CYS A 21 -2.358 9.419 3.016 1.00 0.00 C ATOM 241 SG CYS A 21 -0.606 9.547 3.500 1.00 0.00 S ATOM 0 H CYS A 21 -0.990 7.504 1.839 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.647 8.733 1.439 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.813 10.408 3.074 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.877 8.786 3.735 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.053 8.372 3.442 1.00 0.00 H new ATOM 246 N GLY A 22 -0.717 9.771 0.352 1.00 0.00 N ATOM 247 CA GLY A 22 -0.089 10.650 -0.618 1.00 0.00 C ATOM 248 C GLY A 22 0.568 11.852 0.029 1.00 0.00 C ATOM 249 O GLY A 22 0.540 12.953 -0.520 1.00 0.00 O ATOM 0 H GLY A 22 -0.079 9.135 0.830 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.658 10.090 -1.180 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.838 10.990 -1.333 1.00 0.00 H new ATOM 253 N GLU A 23 1.161 11.642 1.201 1.00 0.00 N ATOM 254 CA GLU A 23 1.826 12.720 1.924 1.00 0.00 C ATOM 255 C GLU A 23 3.333 12.486 1.983 1.00 0.00 C ATOM 256 O GLU A 23 3.837 11.481 1.479 1.00 0.00 O ATOM 257 CB GLU A 23 1.261 12.837 3.341 1.00 0.00 C ATOM 258 CG GLU A 23 -0.157 13.382 3.388 1.00 0.00 C ATOM 259 CD GLU A 23 -0.518 13.952 4.746 1.00 0.00 C ATOM 260 OE1 GLU A 23 0.380 14.499 5.418 1.00 0.00 O ATOM 261 OE2 GLU A 23 -1.700 13.849 5.135 1.00 0.00 O ATOM 0 H GLU A 23 1.194 10.736 1.669 1.00 0.00 H new ATOM 0 HA GLU A 23 1.641 13.651 1.389 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.279 11.855 3.813 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.910 13.485 3.930 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.269 14.158 2.631 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.857 12.586 3.135 1.00 0.00 H new ATOM 268 N HIS A 24 4.047 13.421 2.601 1.00 0.00 N ATOM 269 CA HIS A 24 5.497 13.318 2.726 1.00 0.00 C ATOM 270 C HIS A 24 5.885 12.085 3.536 1.00 0.00 C ATOM 271 O HIS A 24 5.115 11.610 4.371 1.00 0.00 O ATOM 272 CB HIS A 24 6.063 14.576 3.386 1.00 0.00 C ATOM 273 CG HIS A 24 7.452 14.913 2.938 1.00 0.00 C ATOM 274 ND1 HIS A 24 8.566 14.209 3.343 1.00 0.00 N ATOM 275 CD2 HIS A 24 7.904 15.887 2.113 1.00 0.00 C ATOM 276 CE1 HIS A 24 9.643 14.735 2.788 1.00 0.00 C ATOM 277 NE2 HIS A 24 9.269 15.754 2.037 1.00 0.00 N ATOM 0 H HIS A 24 3.646 14.258 3.023 1.00 0.00 H new ATOM 0 HA HIS A 24 5.918 13.221 1.725 1.00 0.00 H new ATOM 0 HB2 HIS A 24 5.406 15.418 3.169 1.00 0.00 H new ATOM 0 HB3 HIS A 24 6.061 14.441 4.468 1.00 0.00 H new ATOM 0 HD1 HIS A 24 8.560 13.407 3.973 1.00 0.00 H new ATOM 0 HD2 HIS A 24 7.303 16.630 1.609 1.00 0.00 H new ATOM 0 HE1 HIS A 24 10.657 14.390 2.925 1.00 0.00 H new ATOM 285 N LEU A 25 7.084 11.572 3.284 1.00 0.00 N ATOM 286 CA LEU A 25 7.576 10.393 3.989 1.00 0.00 C ATOM 287 C LEU A 25 8.897 10.690 4.691 1.00 0.00 C ATOM 288 O LEU A 25 9.481 11.758 4.510 1.00 0.00 O ATOM 289 CB LEU A 25 7.754 9.228 3.013 1.00 0.00 C ATOM 290 CG LEU A 25 6.478 8.485 2.615 1.00 0.00 C ATOM 291 CD1 LEU A 25 6.669 7.771 1.286 1.00 0.00 C ATOM 292 CD2 LEU A 25 6.075 7.497 3.700 1.00 0.00 C ATOM 0 H LEU A 25 7.734 11.954 2.597 1.00 0.00 H new ATOM 0 HA LEU A 25 6.839 10.117 4.743 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.227 9.608 2.107 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.445 8.511 3.456 1.00 0.00 H new ATOM 0 HG LEU A 25 5.676 9.215 2.501 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.751 7.248 1.019 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.909 8.500 0.512 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.484 7.052 1.373 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.165 6.978 3.399 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.875 6.772 3.847 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.896 8.033 4.632 1.00 0.00 H new ATOM 304 N TYR A 26 9.363 9.737 5.490 1.00 0.00 N ATOM 305 CA TYR A 26 10.615 9.896 6.220 1.00 0.00 C ATOM 306 C TYR A 26 11.541 8.708 5.980 1.00 0.00 C ATOM 307 O TYR A 26 11.086 7.600 5.692 1.00 0.00 O ATOM 308 CB TYR A 26 10.342 10.049 7.717 1.00 0.00 C ATOM 309 CG TYR A 26 11.398 10.848 8.447 1.00 0.00 C ATOM 310 CD1 TYR A 26 11.762 12.117 8.011 1.00 0.00 C ATOM 311 CD2 TYR A 26 12.032 10.335 9.572 1.00 0.00 C ATOM 312 CE1 TYR A 26 12.726 12.850 8.674 1.00 0.00 C ATOM 313 CE2 TYR A 26 12.996 11.062 10.242 1.00 0.00 C ATOM 314 CZ TYR A 26 13.340 12.319 9.789 1.00 0.00 C ATOM 315 OH TYR A 26 14.302 13.046 10.453 1.00 0.00 O ATOM 0 H TYR A 26 8.893 8.846 5.649 1.00 0.00 H new ATOM 0 HA TYR A 26 11.107 10.797 5.853 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.374 10.532 7.854 1.00 0.00 H new ATOM 0 HB3 TYR A 26 10.271 9.059 8.168 1.00 0.00 H new ATOM 0 HD1 TYR A 26 11.283 12.536 7.139 1.00 0.00 H new ATOM 0 HD2 TYR A 26 11.766 9.351 9.928 1.00 0.00 H new ATOM 0 HE1 TYR A 26 12.998 13.834 8.321 1.00 0.00 H new ATOM 0 HE2 TYR A 26 13.478 10.649 11.116 1.00 0.00 H new ATOM 0 HH TYR A 26 14.634 12.529 11.217 1.00 0.00 H new ATOM 325 N VAL A 27 12.843 8.946 6.100 1.00 0.00 N ATOM 326 CA VAL A 27 13.834 7.896 5.898 1.00 0.00 C ATOM 327 C VAL A 27 13.584 6.717 6.831 1.00 0.00 C ATOM 328 O VAL A 27 14.104 5.621 6.618 1.00 0.00 O ATOM 329 CB VAL A 27 15.264 8.423 6.126 1.00 0.00 C ATOM 330 CG1 VAL A 27 15.479 8.767 7.591 1.00 0.00 C ATOM 331 CG2 VAL A 27 16.288 7.402 5.654 1.00 0.00 C ATOM 0 H VAL A 27 13.236 9.857 6.336 1.00 0.00 H new ATOM 0 HA VAL A 27 13.737 7.564 4.864 1.00 0.00 H new ATOM 0 HB VAL A 27 15.395 9.333 5.541 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.494 9.137 7.733 1.00 0.00 H new ATOM 0 HG12 VAL A 27 14.767 9.535 7.893 1.00 0.00 H new ATOM 0 HG13 VAL A 27 15.330 7.875 8.200 1.00 0.00 H new ATOM 0 HG21 VAL A 27 17.293 7.790 5.822 1.00 0.00 H new ATOM 0 HG22 VAL A 27 16.159 6.474 6.211 1.00 0.00 H new ATOM 0 HG23 VAL A 27 16.147 7.210 4.590 1.00 0.00 H new ATOM 341 N LEU A 28 12.784 6.949 7.866 1.00 0.00 N ATOM 342 CA LEU A 28 12.463 5.905 8.834 1.00 0.00 C ATOM 343 C LEU A 28 11.010 5.463 8.696 1.00 0.00 C ATOM 344 O LEU A 28 10.730 4.293 8.438 1.00 0.00 O ATOM 345 CB LEU A 28 12.724 6.403 10.257 1.00 0.00 C ATOM 346 CG LEU A 28 14.187 6.654 10.622 1.00 0.00 C ATOM 347 CD1 LEU A 28 14.285 7.531 11.860 1.00 0.00 C ATOM 348 CD2 LEU A 28 14.916 5.336 10.841 1.00 0.00 C ATOM 0 H LEU A 28 12.346 7.850 8.057 1.00 0.00 H new ATOM 0 HA LEU A 28 13.105 5.047 8.633 1.00 0.00 H new ATOM 0 HB2 LEU A 28 12.170 7.330 10.404 1.00 0.00 H new ATOM 0 HB3 LEU A 28 12.316 5.673 10.956 1.00 0.00 H new ATOM 0 HG LEU A 28 14.664 7.177 9.793 1.00 0.00 H new ATOM 0 HD11 LEU A 28 15.334 7.699 12.105 1.00 0.00 H new ATOM 0 HD12 LEU A 28 13.800 8.488 11.667 1.00 0.00 H new ATOM 0 HD13 LEU A 28 13.792 7.036 12.697 1.00 0.00 H new ATOM 0 HD21 LEU A 28 15.956 5.534 11.100 1.00 0.00 H new ATOM 0 HD22 LEU A 28 14.438 4.786 11.652 1.00 0.00 H new ATOM 0 HD23 LEU A 28 14.876 4.742 9.928 1.00 0.00 H new ATOM 360 N GLU A 29 10.091 6.407 8.868 1.00 0.00 N ATOM 361 CA GLU A 29 8.666 6.114 8.762 1.00 0.00 C ATOM 362 C GLU A 29 8.370 5.305 7.502 1.00 0.00 C ATOM 363 O GLU A 29 7.793 4.220 7.570 1.00 0.00 O ATOM 364 CB GLU A 29 7.855 7.412 8.750 1.00 0.00 C ATOM 365 CG GLU A 29 8.170 8.336 9.914 1.00 0.00 C ATOM 366 CD GLU A 29 7.189 9.487 10.027 1.00 0.00 C ATOM 367 OE1 GLU A 29 5.986 9.267 9.776 1.00 0.00 O ATOM 368 OE2 GLU A 29 7.625 10.608 10.364 1.00 0.00 O ATOM 0 H GLU A 29 10.307 7.381 9.081 1.00 0.00 H new ATOM 0 HA GLU A 29 8.377 5.522 9.630 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.044 7.941 7.816 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.793 7.167 8.768 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.160 7.763 10.841 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.178 8.733 9.795 1.00 0.00 H new ATOM 375 N ARG A 30 8.769 5.843 6.354 1.00 0.00 N ATOM 376 CA ARG A 30 8.545 5.173 5.078 1.00 0.00 C ATOM 377 C ARG A 30 8.641 3.658 5.236 1.00 0.00 C ATOM 378 O ARG A 30 9.539 3.149 5.908 1.00 0.00 O ATOM 379 CB ARG A 30 9.560 5.654 4.040 1.00 0.00 C ATOM 380 CG ARG A 30 10.949 5.065 4.227 1.00 0.00 C ATOM 381 CD ARG A 30 11.823 5.299 3.005 1.00 0.00 C ATOM 382 NE ARG A 30 11.855 6.706 2.617 1.00 0.00 N ATOM 383 CZ ARG A 30 12.810 7.238 1.862 1.00 0.00 C ATOM 384 NH1 ARG A 30 13.805 6.484 1.416 1.00 0.00 N ATOM 385 NH2 ARG A 30 12.770 8.528 1.551 1.00 0.00 N ATOM 0 H ARG A 30 9.249 6.740 6.281 1.00 0.00 H new ATOM 0 HA ARG A 30 7.541 5.423 4.736 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.197 5.399 3.044 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.626 6.741 4.086 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.420 5.511 5.103 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.869 3.995 4.419 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.837 4.957 3.214 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.450 4.702 2.173 1.00 0.00 H new ATOM 0 HE ARG A 30 11.103 7.314 2.943 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.839 5.492 1.652 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.537 6.896 0.837 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.006 9.111 1.892 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.504 8.936 0.971 1.00 0.00 H new ATOM 399 N LEU A 31 7.712 2.943 4.612 1.00 0.00 N ATOM 400 CA LEU A 31 7.691 1.486 4.682 1.00 0.00 C ATOM 401 C LEU A 31 8.132 0.871 3.358 1.00 0.00 C ATOM 402 O LEU A 31 7.330 0.719 2.435 1.00 0.00 O ATOM 403 CB LEU A 31 6.289 0.994 5.045 1.00 0.00 C ATOM 404 CG LEU A 31 6.015 0.789 6.535 1.00 0.00 C ATOM 405 CD1 LEU A 31 4.565 1.115 6.861 1.00 0.00 C ATOM 406 CD2 LEU A 31 6.349 -0.636 6.949 1.00 0.00 C ATOM 0 H LEU A 31 6.963 3.349 4.051 1.00 0.00 H new ATOM 0 HA LEU A 31 8.391 1.173 5.457 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.563 1.709 4.657 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.112 0.050 4.530 1.00 0.00 H new ATOM 0 HG LEU A 31 6.655 1.468 7.098 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.389 0.963 7.926 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.359 2.154 6.603 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.907 0.462 6.288 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.147 -0.763 8.013 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.736 -1.334 6.378 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.403 -0.834 6.753 1.00 0.00 H new ATOM 418 N CYS A 32 9.409 0.517 3.272 1.00 0.00 N ATOM 419 CA CYS A 32 9.957 -0.084 2.061 1.00 0.00 C ATOM 420 C CYS A 32 9.356 -1.466 1.820 1.00 0.00 C ATOM 421 O CYS A 32 9.884 -2.474 2.290 1.00 0.00 O ATOM 422 CB CYS A 32 11.479 -0.187 2.161 1.00 0.00 C ATOM 423 SG CYS A 32 12.280 1.304 2.797 1.00 0.00 S ATOM 0 H CYS A 32 10.085 0.636 4.027 1.00 0.00 H new ATOM 0 HA CYS A 32 9.699 0.557 1.218 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.734 -1.027 2.807 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.883 -0.410 1.174 1.00 0.00 H new ATOM 0 HG CYS A 32 12.277 2.224 1.878 1.00 0.00 H new ATOM 429 N VAL A 33 8.248 -1.504 1.087 1.00 0.00 N ATOM 430 CA VAL A 33 7.575 -2.761 0.784 1.00 0.00 C ATOM 431 C VAL A 33 7.226 -2.855 -0.697 1.00 0.00 C ATOM 432 O VAL A 33 6.388 -2.105 -1.197 1.00 0.00 O ATOM 433 CB VAL A 33 6.287 -2.922 1.614 1.00 0.00 C ATOM 434 CG1 VAL A 33 5.887 -4.387 1.699 1.00 0.00 C ATOM 435 CG2 VAL A 33 6.472 -2.330 3.003 1.00 0.00 C ATOM 0 H VAL A 33 7.797 -0.679 0.692 1.00 0.00 H new ATOM 0 HA VAL A 33 8.268 -3.561 1.043 1.00 0.00 H new ATOM 0 HB VAL A 33 5.484 -2.379 1.116 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.975 -4.482 2.289 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.712 -4.775 0.696 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.687 -4.956 2.174 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.553 -2.452 3.576 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.288 -2.844 3.512 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.708 -1.269 2.918 1.00 0.00 H new ATOM 445 N ASN A 34 7.876 -3.782 -1.394 1.00 0.00 N ATOM 446 CA ASN A 34 7.634 -3.974 -2.820 1.00 0.00 C ATOM 447 C ASN A 34 7.976 -2.711 -3.605 1.00 0.00 C ATOM 448 O ASN A 34 7.371 -2.427 -4.638 1.00 0.00 O ATOM 449 CB ASN A 34 6.174 -4.360 -3.064 1.00 0.00 C ATOM 450 CG ASN A 34 5.852 -5.754 -2.559 1.00 0.00 C ATOM 451 OD1 ASN A 34 6.751 -6.548 -2.282 1.00 0.00 O ATOM 452 ND2 ASN A 34 4.565 -6.056 -2.437 1.00 0.00 N ATOM 0 H ASN A 34 8.573 -4.411 -0.995 1.00 0.00 H new ATOM 0 HA ASN A 34 8.279 -4.782 -3.167 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.523 -3.638 -2.571 1.00 0.00 H new ATOM 0 HB3 ASN A 34 5.960 -4.305 -4.131 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.287 -6.978 -2.102 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.854 -5.366 -2.679 1.00 0.00 H new ATOM 459 N GLY A 35 8.951 -1.956 -3.106 1.00 0.00 N ATOM 460 CA GLY A 35 9.357 -0.733 -3.773 1.00 0.00 C ATOM 461 C GLY A 35 8.529 0.462 -3.346 1.00 0.00 C ATOM 462 O GLY A 35 9.016 1.593 -3.339 1.00 0.00 O ATOM 0 H GLY A 35 9.466 -2.170 -2.252 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.408 -0.538 -3.559 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.270 -0.865 -4.851 1.00 0.00 H new ATOM 466 N HIS A 36 7.273 0.214 -2.990 1.00 0.00 N ATOM 467 CA HIS A 36 6.374 1.279 -2.560 1.00 0.00 C ATOM 468 C HIS A 36 6.587 1.607 -1.085 1.00 0.00 C ATOM 469 O HIS A 36 6.756 0.711 -0.257 1.00 0.00 O ATOM 470 CB HIS A 36 4.919 0.877 -2.801 1.00 0.00 C ATOM 471 CG HIS A 36 4.593 0.643 -4.244 1.00 0.00 C ATOM 472 ND1 HIS A 36 4.411 1.666 -5.150 1.00 0.00 N ATOM 473 CD2 HIS A 36 4.419 -0.507 -4.936 1.00 0.00 C ATOM 474 CE1 HIS A 36 4.137 1.156 -6.337 1.00 0.00 C ATOM 475 NE2 HIS A 36 4.136 -0.161 -6.235 1.00 0.00 N ATOM 0 H HIS A 36 6.854 -0.716 -2.991 1.00 0.00 H new ATOM 0 HA HIS A 36 6.598 2.169 -3.148 1.00 0.00 H new ATOM 0 HB2 HIS A 36 4.703 -0.030 -2.237 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.266 1.658 -2.411 1.00 0.00 H new ATOM 0 HD2 HIS A 36 4.489 -1.510 -4.541 1.00 0.00 H new ATOM 0 HE1 HIS A 36 3.946 1.720 -7.238 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.955 -0.815 -6.997 1.00 0.00 H new ATOM 483 N PHE A 37 6.577 2.896 -0.763 1.00 0.00 N ATOM 484 CA PHE A 37 6.771 3.342 0.612 1.00 0.00 C ATOM 485 C PHE A 37 5.457 3.829 1.216 1.00 0.00 C ATOM 486 O PHE A 37 4.711 4.579 0.585 1.00 0.00 O ATOM 487 CB PHE A 37 7.815 4.459 0.666 1.00 0.00 C ATOM 488 CG PHE A 37 9.192 4.013 0.265 1.00 0.00 C ATOM 489 CD1 PHE A 37 9.437 2.689 -0.061 1.00 0.00 C ATOM 490 CD2 PHE A 37 10.241 4.917 0.215 1.00 0.00 C ATOM 491 CE1 PHE A 37 10.704 2.275 -0.430 1.00 0.00 C ATOM 492 CE2 PHE A 37 11.509 4.509 -0.153 1.00 0.00 C ATOM 493 CZ PHE A 37 11.740 3.187 -0.477 1.00 0.00 C ATOM 0 H PHE A 37 6.437 3.650 -1.435 1.00 0.00 H new ATOM 0 HA PHE A 37 7.127 2.493 1.196 1.00 0.00 H new ATOM 0 HB2 PHE A 37 7.500 5.272 0.011 1.00 0.00 H new ATOM 0 HB3 PHE A 37 7.853 4.862 1.678 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.630 1.972 -0.027 1.00 0.00 H new ATOM 0 HD2 PHE A 37 10.066 5.953 0.467 1.00 0.00 H new ATOM 0 HE1 PHE A 37 10.883 1.240 -0.681 1.00 0.00 H new ATOM 0 HE2 PHE A 37 12.318 5.223 -0.187 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.730 2.866 -0.767 1.00 0.00 H new ATOM 503 N PHE A 38 5.179 3.396 2.441 1.00 0.00 N ATOM 504 CA PHE A 38 3.955 3.786 3.130 1.00 0.00 C ATOM 505 C PHE A 38 4.247 4.188 4.573 1.00 0.00 C ATOM 506 O PHE A 38 5.292 3.843 5.126 1.00 0.00 O ATOM 507 CB PHE A 38 2.942 2.640 3.103 1.00 0.00 C ATOM 508 CG PHE A 38 2.896 1.911 1.791 1.00 0.00 C ATOM 509 CD1 PHE A 38 3.961 1.123 1.384 1.00 0.00 C ATOM 510 CD2 PHE A 38 1.789 2.014 0.964 1.00 0.00 C ATOM 511 CE1 PHE A 38 3.923 0.451 0.177 1.00 0.00 C ATOM 512 CE2 PHE A 38 1.745 1.343 -0.244 1.00 0.00 C ATOM 513 CZ PHE A 38 2.813 0.562 -0.638 1.00 0.00 C ATOM 0 H PHE A 38 5.785 2.775 2.977 1.00 0.00 H new ATOM 0 HA PHE A 38 3.534 4.646 2.610 1.00 0.00 H new ATOM 0 HB2 PHE A 38 3.186 1.932 3.895 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.951 3.036 3.324 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.831 1.033 2.018 1.00 0.00 H new ATOM 0 HD2 PHE A 38 0.951 2.625 1.266 1.00 0.00 H new ATOM 0 HE1 PHE A 38 4.760 -0.160 -0.129 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.876 1.430 -0.879 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.781 0.038 -1.582 1.00 0.00 H new ATOM 523 N HIS A 39 3.316 4.919 5.178 1.00 0.00 N ATOM 524 CA HIS A 39 3.473 5.368 6.557 1.00 0.00 C ATOM 525 C HIS A 39 3.229 4.221 7.533 1.00 0.00 C ATOM 526 O HIS A 39 2.354 3.383 7.315 1.00 0.00 O ATOM 527 CB HIS A 39 2.511 6.518 6.854 1.00 0.00 C ATOM 528 CG HIS A 39 2.975 7.839 6.323 1.00 0.00 C ATOM 529 ND1 HIS A 39 2.135 8.735 5.695 1.00 0.00 N ATOM 530 CD2 HIS A 39 4.200 8.415 6.330 1.00 0.00 C ATOM 531 CE1 HIS A 39 2.824 9.804 5.337 1.00 0.00 C ATOM 532 NE2 HIS A 39 4.079 9.636 5.712 1.00 0.00 N ATOM 0 H HIS A 39 2.445 5.213 4.735 1.00 0.00 H new ATOM 0 HA HIS A 39 4.497 5.719 6.684 1.00 0.00 H new ATOM 0 HB2 HIS A 39 1.536 6.285 6.425 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.374 6.597 7.932 1.00 0.00 H new ATOM 0 HD2 HIS A 39 5.104 7.993 6.744 1.00 0.00 H new ATOM 0 HE1 HIS A 39 2.428 10.668 4.825 1.00 0.00 H new ATOM 0 HE2 HIS A 39 4.836 10.304 5.566 1.00 0.00 H new ATOM 540 N ARG A 40 4.009 4.189 8.608 1.00 0.00 N ATOM 541 CA ARG A 40 3.879 3.144 9.616 1.00 0.00 C ATOM 542 C ARG A 40 2.473 3.131 10.208 1.00 0.00 C ATOM 543 O ARG A 40 2.020 2.116 10.737 1.00 0.00 O ATOM 544 CB ARG A 40 4.910 3.347 10.728 1.00 0.00 C ATOM 545 CG ARG A 40 6.348 3.180 10.264 1.00 0.00 C ATOM 546 CD ARG A 40 7.306 3.090 11.441 1.00 0.00 C ATOM 547 NE ARG A 40 7.591 4.401 12.018 1.00 0.00 N ATOM 548 CZ ARG A 40 8.597 4.634 12.852 1.00 0.00 C ATOM 549 NH1 ARG A 40 9.412 3.650 13.205 1.00 0.00 N ATOM 550 NH2 ARG A 40 8.792 5.855 13.335 1.00 0.00 N ATOM 0 H ARG A 40 4.738 4.875 8.804 1.00 0.00 H new ATOM 0 HA ARG A 40 4.060 2.184 9.133 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.787 4.345 11.148 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.711 2.636 11.530 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.433 2.280 9.655 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.627 4.022 9.630 1.00 0.00 H new ATOM 0 HD2 ARG A 40 6.879 2.442 12.207 1.00 0.00 H new ATOM 0 HD3 ARG A 40 8.238 2.627 11.115 1.00 0.00 H new ATOM 0 HE ARG A 40 6.983 5.181 11.766 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.267 2.710 12.836 1.00 0.00 H new ATOM 0 HH12 ARG A 40 10.184 3.832 13.846 1.00 0.00 H new ATOM 0 HH21 ARG A 40 8.168 6.616 13.065 1.00 0.00 H new ATOM 0 HH22 ARG A 40 9.565 6.032 13.976 1.00 0.00 H new ATOM 564 N SER A 41 1.787 4.266 10.115 1.00 0.00 N ATOM 565 CA SER A 41 0.434 4.387 10.645 1.00 0.00 C ATOM 566 C SER A 41 -0.596 3.936 9.613 1.00 0.00 C ATOM 567 O SER A 41 -1.520 3.186 9.928 1.00 0.00 O ATOM 568 CB SER A 41 0.155 5.831 11.064 1.00 0.00 C ATOM 569 OG SER A 41 -0.959 5.903 11.937 1.00 0.00 O ATOM 0 H SER A 41 2.146 5.115 9.678 1.00 0.00 H new ATOM 0 HA SER A 41 0.353 3.741 11.519 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.034 6.246 11.556 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.032 6.440 10.179 1.00 0.00 H new ATOM 0 HG SER A 41 -1.115 6.836 12.192 1.00 0.00 H new ATOM 575 N CYS A 42 -0.429 4.399 8.379 1.00 0.00 N ATOM 576 CA CYS A 42 -1.342 4.046 7.299 1.00 0.00 C ATOM 577 C CYS A 42 -1.292 2.548 7.013 1.00 0.00 C ATOM 578 O CYS A 42 -2.328 1.895 6.881 1.00 0.00 O ATOM 579 CB CYS A 42 -0.995 4.831 6.032 1.00 0.00 C ATOM 580 SG CYS A 42 -1.242 6.629 6.180 1.00 0.00 S ATOM 0 H CYS A 42 0.331 5.020 8.102 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.353 4.305 7.612 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.046 4.638 5.772 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.604 4.458 5.208 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.920 7.205 5.060 1.00 0.00 H new ATOM 585 N PHE A 43 -0.081 2.010 6.917 1.00 0.00 N ATOM 586 CA PHE A 43 0.104 0.589 6.646 1.00 0.00 C ATOM 587 C PHE A 43 -0.378 -0.257 7.821 1.00 0.00 C ATOM 588 O PHE A 43 0.378 -0.530 8.754 1.00 0.00 O ATOM 589 CB PHE A 43 1.578 0.291 6.359 1.00 0.00 C ATOM 590 CG PHE A 43 1.793 -0.976 5.581 1.00 0.00 C ATOM 591 CD1 PHE A 43 1.369 -2.194 6.085 1.00 0.00 C ATOM 592 CD2 PHE A 43 2.419 -0.947 4.345 1.00 0.00 C ATOM 593 CE1 PHE A 43 1.565 -3.362 5.372 1.00 0.00 C ATOM 594 CE2 PHE A 43 2.618 -2.112 3.627 1.00 0.00 C ATOM 595 CZ PHE A 43 2.191 -3.320 4.142 1.00 0.00 C ATOM 0 H PHE A 43 0.787 2.536 7.023 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.490 0.332 5.769 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.008 1.125 5.805 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.117 0.224 7.304 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.879 -2.232 7.047 1.00 0.00 H new ATOM 0 HD2 PHE A 43 2.755 -0.005 3.938 1.00 0.00 H new ATOM 0 HE1 PHE A 43 1.229 -4.306 5.776 1.00 0.00 H new ATOM 0 HE2 PHE A 43 3.107 -2.077 2.665 1.00 0.00 H new ATOM 0 HZ PHE A 43 2.347 -4.231 3.583 1.00 0.00 H new ATOM 605 N ARG A 44 -1.640 -0.668 7.767 1.00 0.00 N ATOM 606 CA ARG A 44 -2.225 -1.481 8.827 1.00 0.00 C ATOM 607 C ARG A 44 -2.878 -2.734 8.253 1.00 0.00 C ATOM 608 O ARG A 44 -2.898 -2.937 7.039 1.00 0.00 O ATOM 609 CB ARG A 44 -3.257 -0.668 9.612 1.00 0.00 C ATOM 610 CG ARG A 44 -2.693 0.602 10.226 1.00 0.00 C ATOM 611 CD ARG A 44 -3.800 1.517 10.729 1.00 0.00 C ATOM 612 NE ARG A 44 -3.277 2.616 11.536 1.00 0.00 N ATOM 613 CZ ARG A 44 -3.915 3.768 11.709 1.00 0.00 C ATOM 614 NH1 ARG A 44 -5.092 3.971 11.135 1.00 0.00 N ATOM 615 NH2 ARG A 44 -3.374 4.720 12.459 1.00 0.00 N ATOM 0 H ARG A 44 -2.278 -0.452 7.001 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.424 -1.786 9.501 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -4.081 -0.406 8.949 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.672 -1.291 10.404 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -2.029 0.345 11.051 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.092 1.130 9.486 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -4.350 1.921 9.879 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.508 0.938 11.321 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.373 2.492 11.991 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.511 3.241 10.558 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.579 4.857 11.270 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.468 4.567 12.902 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.864 5.605 12.592 1.00 0.00 H new ATOM 629 N CYS A 45 -3.411 -3.574 9.135 1.00 0.00 N ATOM 630 CA CYS A 45 -4.064 -4.809 8.717 1.00 0.00 C ATOM 631 C CYS A 45 -5.243 -4.515 7.795 1.00 0.00 C ATOM 632 O CYS A 45 -5.717 -3.382 7.717 1.00 0.00 O ATOM 633 CB CYS A 45 -4.541 -5.596 9.939 1.00 0.00 C ATOM 634 SG CYS A 45 -5.102 -7.288 9.561 1.00 0.00 S ATOM 0 H CYS A 45 -3.403 -3.422 10.144 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.337 -5.408 8.168 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.729 -5.647 10.664 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.358 -5.051 10.413 1.00 0.00 H new ATOM 0 HG CYS A 45 -4.650 -8.107 10.464 1.00 0.00 H new ATOM 639 N HIS A 46 -5.713 -5.545 7.098 1.00 0.00 N ATOM 640 CA HIS A 46 -6.838 -5.399 6.181 1.00 0.00 C ATOM 641 C HIS A 46 -8.121 -5.942 6.804 1.00 0.00 C ATOM 642 O HIS A 46 -9.186 -5.909 6.187 1.00 0.00 O ATOM 643 CB HIS A 46 -6.549 -6.123 4.866 1.00 0.00 C ATOM 644 CG HIS A 46 -7.705 -6.118 3.913 1.00 0.00 C ATOM 645 ND1 HIS A 46 -7.823 -5.215 2.878 1.00 0.00 N ATOM 646 CD2 HIS A 46 -8.797 -6.914 3.842 1.00 0.00 C ATOM 647 CE1 HIS A 46 -8.938 -5.454 2.212 1.00 0.00 C ATOM 648 NE2 HIS A 46 -9.548 -6.481 2.777 1.00 0.00 N ATOM 0 H HIS A 46 -5.332 -6.490 7.151 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.975 -4.337 5.979 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -5.690 -5.656 4.385 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.271 -7.155 5.082 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -9.034 -7.737 4.500 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -9.291 -4.904 1.352 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -10.433 -6.886 2.472 1.00 0.00 H new ATOM 656 N THR A 47 -8.011 -6.442 8.031 1.00 0.00 N ATOM 657 CA THR A 47 -9.161 -6.994 8.736 1.00 0.00 C ATOM 658 C THR A 47 -9.411 -6.253 10.045 1.00 0.00 C ATOM 659 O THR A 47 -10.558 -6.023 10.430 1.00 0.00 O ATOM 660 CB THR A 47 -8.969 -8.492 9.038 1.00 0.00 C ATOM 661 OG1 THR A 47 -9.134 -9.258 7.839 1.00 0.00 O ATOM 662 CG2 THR A 47 -9.963 -8.965 10.088 1.00 0.00 C ATOM 0 H THR A 47 -7.138 -6.476 8.557 1.00 0.00 H new ATOM 0 HA THR A 47 -10.023 -6.870 8.080 1.00 0.00 H new ATOM 0 HB THR A 47 -7.960 -8.635 9.425 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.009 -10.209 8.039 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.808 -10.026 10.284 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.816 -8.400 11.009 1.00 0.00 H new ATOM 0 HG23 THR A 47 -10.979 -8.808 9.724 1.00 0.00 H new ATOM 670 N CYS A 48 -8.332 -5.880 10.724 1.00 0.00 N ATOM 671 CA CYS A 48 -8.433 -5.163 11.989 1.00 0.00 C ATOM 672 C CYS A 48 -7.798 -3.780 11.884 1.00 0.00 C ATOM 673 O CYS A 48 -7.871 -2.980 12.816 1.00 0.00 O ATOM 674 CB CYS A 48 -7.760 -5.962 13.107 1.00 0.00 C ATOM 675 SG CYS A 48 -6.015 -6.370 12.782 1.00 0.00 S ATOM 0 H CYS A 48 -7.376 -6.063 10.419 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.490 -5.040 12.224 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.822 -5.392 14.034 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -8.315 -6.887 13.263 1.00 0.00 H new ATOM 0 HG CYS A 48 -5.901 -6.870 11.587 1.00 0.00 H new ATOM 680 N GLU A 49 -7.175 -3.506 10.742 1.00 0.00 N ATOM 681 CA GLU A 49 -6.527 -2.220 10.515 1.00 0.00 C ATOM 682 C GLU A 49 -5.576 -1.881 11.660 1.00 0.00 C ATOM 683 O GLU A 49 -5.594 -0.768 12.186 1.00 0.00 O ATOM 684 CB GLU A 49 -7.574 -1.115 10.363 1.00 0.00 C ATOM 685 CG GLU A 49 -8.572 -1.372 9.246 1.00 0.00 C ATOM 686 CD GLU A 49 -9.611 -0.274 9.128 1.00 0.00 C ATOM 687 OE1 GLU A 49 -9.338 0.854 9.588 1.00 0.00 O ATOM 688 OE2 GLU A 49 -10.698 -0.544 8.574 1.00 0.00 O ATOM 0 H GLU A 49 -7.106 -4.157 9.960 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.949 -2.291 9.594 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -8.114 -1.006 11.303 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -7.067 -0.169 10.175 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -8.038 -1.464 8.301 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -9.073 -2.324 9.423 1.00 0.00 H new ATOM 695 N ALA A 50 -4.748 -2.848 12.040 1.00 0.00 N ATOM 696 CA ALA A 50 -3.790 -2.652 13.121 1.00 0.00 C ATOM 697 C ALA A 50 -2.416 -2.280 12.576 1.00 0.00 C ATOM 698 O ALA A 50 -2.019 -2.733 11.501 1.00 0.00 O ATOM 699 CB ALA A 50 -3.698 -3.906 13.978 1.00 0.00 C ATOM 0 H ALA A 50 -4.721 -3.775 11.615 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.142 -1.827 13.740 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -2.979 -3.746 14.781 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -4.676 -4.127 14.405 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.373 -4.745 13.362 1.00 0.00 H new ATOM 705 N THR A 51 -1.693 -1.451 13.322 1.00 0.00 N ATOM 706 CA THR A 51 -0.363 -1.016 12.912 1.00 0.00 C ATOM 707 C THR A 51 0.544 -2.209 12.635 1.00 0.00 C ATOM 708 O THR A 51 1.090 -2.815 13.559 1.00 0.00 O ATOM 709 CB THR A 51 0.292 -0.125 13.984 1.00 0.00 C ATOM 710 OG1 THR A 51 -0.557 0.990 14.279 1.00 0.00 O ATOM 711 CG2 THR A 51 1.650 0.375 13.517 1.00 0.00 C ATOM 0 H THR A 51 -2.006 -1.067 14.214 1.00 0.00 H new ATOM 0 HA THR A 51 -0.488 -0.438 11.997 1.00 0.00 H new ATOM 0 HB THR A 51 0.433 -0.722 14.885 1.00 0.00 H new ATOM 0 HG1 THR A 51 -0.135 1.551 14.963 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.093 1.002 14.291 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.303 -0.475 13.321 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.529 0.957 12.604 1.00 0.00 H new ATOM 719 N LEU A 52 0.704 -2.541 11.359 1.00 0.00 N ATOM 720 CA LEU A 52 1.547 -3.663 10.960 1.00 0.00 C ATOM 721 C LEU A 52 3.024 -3.316 11.118 1.00 0.00 C ATOM 722 O LEU A 52 3.611 -2.654 10.262 1.00 0.00 O ATOM 723 CB LEU A 52 1.256 -4.055 9.510 1.00 0.00 C ATOM 724 CG LEU A 52 -0.184 -4.469 9.204 1.00 0.00 C ATOM 725 CD1 LEU A 52 -0.365 -4.706 7.712 1.00 0.00 C ATOM 726 CD2 LEU A 52 -0.560 -5.715 9.993 1.00 0.00 C ATOM 0 H LEU A 52 0.261 -2.049 10.583 1.00 0.00 H new ATOM 0 HA LEU A 52 1.319 -4.507 11.611 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.515 -3.213 8.868 1.00 0.00 H new ATOM 0 HB3 LEU A 52 1.916 -4.879 9.238 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.847 -3.658 9.506 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.396 -5.000 7.513 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.137 -3.789 7.168 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.308 -5.499 7.385 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.588 -5.995 9.763 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.108 -6.533 9.722 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.470 -5.511 11.060 1.00 0.00 H new ATOM 738 N TRP A 53 3.618 -3.770 12.215 1.00 0.00 N ATOM 739 CA TRP A 53 5.028 -3.510 12.484 1.00 0.00 C ATOM 740 C TRP A 53 5.919 -4.317 11.546 1.00 0.00 C ATOM 741 O TRP A 53 5.522 -5.354 11.014 1.00 0.00 O ATOM 742 CB TRP A 53 5.362 -3.845 13.939 1.00 0.00 C ATOM 743 CG TRP A 53 4.209 -3.640 14.874 1.00 0.00 C ATOM 744 CD1 TRP A 53 3.185 -4.511 15.116 1.00 0.00 C ATOM 745 CD2 TRP A 53 3.962 -2.490 15.691 1.00 0.00 C ATOM 746 NE1 TRP A 53 2.316 -3.972 16.034 1.00 0.00 N ATOM 747 CE2 TRP A 53 2.771 -2.733 16.403 1.00 0.00 C ATOM 748 CE3 TRP A 53 4.632 -1.281 15.892 1.00 0.00 C ATOM 749 CZ2 TRP A 53 2.238 -1.810 17.299 1.00 0.00 C ATOM 750 CZ3 TRP A 53 4.101 -0.365 16.781 1.00 0.00 C ATOM 751 CH2 TRP A 53 2.915 -0.634 17.476 1.00 0.00 C ATOM 0 H TRP A 53 3.146 -4.320 12.933 1.00 0.00 H new ATOM 0 HA TRP A 53 5.215 -2.450 12.311 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.690 -4.883 14.000 1.00 0.00 H new ATOM 0 HB3 TRP A 53 6.199 -3.227 14.264 1.00 0.00 H new ATOM 0 HD1 TRP A 53 3.075 -5.481 14.654 1.00 0.00 H new ATOM 0 HE1 TRP A 53 1.470 -4.421 16.384 1.00 0.00 H new ATOM 0 HE3 TRP A 53 5.548 -1.066 15.362 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 1.323 -2.015 17.835 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 4.609 0.574 16.942 1.00 0.00 H new ATOM 0 HH2 TRP A 53 2.527 0.101 18.165 1.00 0.00 H new ATOM 762 N PRO A 54 7.153 -3.834 11.338 1.00 0.00 N ATOM 763 CA PRO A 54 8.126 -4.497 10.465 1.00 0.00 C ATOM 764 C PRO A 54 8.633 -5.809 11.053 1.00 0.00 C ATOM 765 O PRO A 54 9.651 -6.344 10.615 1.00 0.00 O ATOM 766 CB PRO A 54 9.265 -3.479 10.366 1.00 0.00 C ATOM 767 CG PRO A 54 9.160 -2.670 11.613 1.00 0.00 C ATOM 768 CD PRO A 54 7.693 -2.603 11.940 1.00 0.00 C ATOM 0 HA PRO A 54 7.692 -4.767 9.502 1.00 0.00 H new ATOM 0 HB2 PRO A 54 10.233 -3.974 10.296 1.00 0.00 H new ATOM 0 HB3 PRO A 54 9.161 -2.854 9.479 1.00 0.00 H new ATOM 0 HG2 PRO A 54 9.721 -3.131 12.426 1.00 0.00 H new ATOM 0 HG3 PRO A 54 9.573 -1.672 11.467 1.00 0.00 H new ATOM 0 HD2 PRO A 54 7.522 -2.573 13.016 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.228 -1.712 11.519 1.00 0.00 H new ATOM 776 N GLY A 55 7.916 -6.323 12.047 1.00 0.00 N ATOM 777 CA GLY A 55 8.310 -7.569 12.678 1.00 0.00 C ATOM 778 C GLY A 55 7.122 -8.364 13.184 1.00 0.00 C ATOM 779 O GLY A 55 7.208 -9.038 14.209 1.00 0.00 O ATOM 0 H GLY A 55 7.069 -5.899 12.427 1.00 0.00 H new ATOM 0 HA2 GLY A 55 8.870 -8.173 11.964 1.00 0.00 H new ATOM 0 HA3 GLY A 55 8.981 -7.355 13.510 1.00 0.00 H new ATOM 783 N GLY A 56 6.007 -8.284 12.462 1.00 0.00 N ATOM 784 CA GLY A 56 4.812 -9.004 12.860 1.00 0.00 C ATOM 785 C GLY A 56 3.690 -8.869 11.850 1.00 0.00 C ATOM 786 O GLY A 56 2.558 -8.546 12.209 1.00 0.00 O ATOM 0 H GLY A 56 5.911 -7.733 11.609 1.00 0.00 H new ATOM 0 HA2 GLY A 56 5.054 -10.059 12.991 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.473 -8.632 13.827 1.00 0.00 H new ATOM 790 N TYR A 57 4.005 -9.116 10.583 1.00 0.00 N ATOM 791 CA TYR A 57 3.015 -9.016 9.517 1.00 0.00 C ATOM 792 C TYR A 57 3.439 -9.835 8.301 1.00 0.00 C ATOM 793 O TYR A 57 4.615 -10.159 8.138 1.00 0.00 O ATOM 794 CB TYR A 57 2.813 -7.554 9.115 1.00 0.00 C ATOM 795 CG TYR A 57 3.794 -7.072 8.071 1.00 0.00 C ATOM 796 CD1 TYR A 57 5.098 -6.736 8.416 1.00 0.00 C ATOM 797 CD2 TYR A 57 3.418 -6.952 6.739 1.00 0.00 C ATOM 798 CE1 TYR A 57 5.997 -6.295 7.465 1.00 0.00 C ATOM 799 CE2 TYR A 57 4.311 -6.513 5.781 1.00 0.00 C ATOM 800 CZ TYR A 57 5.599 -6.185 6.149 1.00 0.00 C ATOM 801 OH TYR A 57 6.493 -5.746 5.198 1.00 0.00 O ATOM 0 H TYR A 57 4.937 -9.387 10.269 1.00 0.00 H new ATOM 0 HA TYR A 57 2.073 -9.416 9.892 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.799 -7.427 8.735 1.00 0.00 H new ATOM 0 HB3 TYR A 57 2.902 -6.927 10.002 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.413 -6.821 9.445 1.00 0.00 H new ATOM 0 HD2 TYR A 57 2.410 -7.206 6.447 1.00 0.00 H new ATOM 0 HE1 TYR A 57 7.006 -6.038 7.750 1.00 0.00 H new ATOM 0 HE2 TYR A 57 4.002 -6.427 4.750 1.00 0.00 H new ATOM 0 HH TYR A 57 6.055 -5.727 4.322 1.00 0.00 H new ATOM 811 N GLU A 58 2.472 -10.165 7.452 1.00 0.00 N ATOM 812 CA GLU A 58 2.745 -10.946 6.251 1.00 0.00 C ATOM 813 C GLU A 58 1.753 -10.605 5.143 1.00 0.00 C ATOM 814 O GLU A 58 0.636 -10.162 5.411 1.00 0.00 O ATOM 815 CB GLU A 58 2.682 -12.443 6.564 1.00 0.00 C ATOM 816 CG GLU A 58 4.018 -13.035 6.978 1.00 0.00 C ATOM 817 CD GLU A 58 4.882 -13.412 5.790 1.00 0.00 C ATOM 818 OE1 GLU A 58 4.792 -12.728 4.749 1.00 0.00 O ATOM 819 OE2 GLU A 58 5.649 -14.391 5.902 1.00 0.00 O ATOM 0 H GLU A 58 1.493 -9.904 7.573 1.00 0.00 H new ATOM 0 HA GLU A 58 3.748 -10.696 5.906 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.958 -12.609 7.362 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.315 -12.974 5.686 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.553 -12.316 7.598 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.845 -13.919 7.592 1.00 0.00 H new ATOM 826 N GLN A 59 2.170 -10.814 3.898 1.00 0.00 N ATOM 827 CA GLN A 59 1.318 -10.528 2.750 1.00 0.00 C ATOM 828 C GLN A 59 0.868 -11.817 2.071 1.00 0.00 C ATOM 829 O GLN A 59 1.668 -12.517 1.450 1.00 0.00 O ATOM 830 CB GLN A 59 2.060 -9.642 1.747 1.00 0.00 C ATOM 831 CG GLN A 59 1.288 -9.402 0.460 1.00 0.00 C ATOM 832 CD GLN A 59 2.195 -9.114 -0.720 1.00 0.00 C ATOM 833 OE1 GLN A 59 3.419 -9.091 -0.586 1.00 0.00 O ATOM 834 NE2 GLN A 59 1.599 -8.894 -1.886 1.00 0.00 N ATOM 0 H GLN A 59 3.092 -11.180 3.659 1.00 0.00 H new ATOM 0 HA GLN A 59 0.434 -10.000 3.108 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.278 -8.682 2.215 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.018 -10.104 1.506 1.00 0.00 H new ATOM 0 HG2 GLN A 59 0.677 -10.277 0.239 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.605 -8.564 0.601 1.00 0.00 H new ATOM 0 HE21 GLN A 59 0.582 -8.923 -1.952 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.159 -8.696 -2.716 1.00 0.00 H new ATOM 843 N HIS A 60 -0.420 -12.125 2.193 1.00 0.00 N ATOM 844 CA HIS A 60 -0.977 -13.331 1.591 1.00 0.00 C ATOM 845 C HIS A 60 -0.979 -13.227 0.069 1.00 0.00 C ATOM 846 O HIS A 60 -1.548 -12.304 -0.514 1.00 0.00 O ATOM 847 CB HIS A 60 -2.400 -13.570 2.099 1.00 0.00 C ATOM 848 CG HIS A 60 -2.845 -14.995 1.986 1.00 0.00 C ATOM 849 ND1 HIS A 60 -3.586 -15.470 0.925 1.00 0.00 N ATOM 850 CD2 HIS A 60 -2.648 -16.052 2.809 1.00 0.00 C ATOM 851 CE1 HIS A 60 -3.827 -16.757 1.100 1.00 0.00 C ATOM 852 NE2 HIS A 60 -3.269 -17.135 2.236 1.00 0.00 N ATOM 0 H HIS A 60 -1.096 -11.557 2.703 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.350 -14.174 1.880 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.461 -13.261 3.142 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.088 -12.938 1.538 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -3.899 -14.914 0.129 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.104 -16.045 3.742 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -4.385 -17.392 0.428 1.00 0.00 H new ATOM 860 N PRO A 61 -0.328 -14.195 -0.592 1.00 0.00 N ATOM 861 CA PRO A 61 -0.240 -14.235 -2.055 1.00 0.00 C ATOM 862 C PRO A 61 -1.580 -14.556 -2.708 1.00 0.00 C ATOM 863 O PRO A 61 -1.920 -14.005 -3.754 1.00 0.00 O ATOM 864 CB PRO A 61 0.767 -15.357 -2.320 1.00 0.00 C ATOM 865 CG PRO A 61 0.678 -16.236 -1.120 1.00 0.00 C ATOM 866 CD PRO A 61 0.373 -15.327 0.038 1.00 0.00 C ATOM 0 HA PRO A 61 0.055 -13.272 -2.472 1.00 0.00 H new ATOM 0 HB2 PRO A 61 0.521 -15.903 -3.230 1.00 0.00 H new ATOM 0 HB3 PRO A 61 1.775 -14.962 -2.448 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -0.103 -16.986 -1.243 1.00 0.00 H new ATOM 0 HG3 PRO A 61 1.613 -16.772 -0.959 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -0.250 -15.821 0.783 1.00 0.00 H new ATOM 0 HD3 PRO A 61 1.282 -15.004 0.546 1.00 0.00 H new ATOM 874 N GLY A 62 -2.338 -15.452 -2.083 1.00 0.00 N ATOM 875 CA GLY A 62 -3.633 -15.830 -2.618 1.00 0.00 C ATOM 876 C GLY A 62 -4.396 -14.648 -3.181 1.00 0.00 C ATOM 877 O GLY A 62 -4.859 -14.686 -4.321 1.00 0.00 O ATOM 0 H GLY A 62 -2.078 -15.923 -1.216 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -3.495 -16.576 -3.401 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.225 -16.299 -1.832 1.00 0.00 H new ATOM 881 N ASP A 63 -4.527 -13.595 -2.382 1.00 0.00 N ATOM 882 CA ASP A 63 -5.240 -12.396 -2.807 1.00 0.00 C ATOM 883 C ASP A 63 -4.264 -11.320 -3.273 1.00 0.00 C ATOM 884 O ASP A 63 -4.394 -10.784 -4.373 1.00 0.00 O ATOM 885 CB ASP A 63 -6.104 -11.858 -1.665 1.00 0.00 C ATOM 886 CG ASP A 63 -7.151 -12.856 -1.212 1.00 0.00 C ATOM 887 OD1 ASP A 63 -6.950 -14.068 -1.434 1.00 0.00 O ATOM 888 OD2 ASP A 63 -8.172 -12.425 -0.636 1.00 0.00 O ATOM 0 H ASP A 63 -4.149 -13.547 -1.436 1.00 0.00 H new ATOM 0 HA ASP A 63 -5.884 -12.664 -3.644 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -5.465 -11.598 -0.821 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -6.596 -10.940 -1.987 1.00 0.00 H new ATOM 893 N GLY A 64 -3.285 -11.009 -2.428 1.00 0.00 N ATOM 894 CA GLY A 64 -2.302 -9.999 -2.771 1.00 0.00 C ATOM 895 C GLY A 64 -2.397 -8.773 -1.884 1.00 0.00 C ATOM 896 O GLY A 64 -2.184 -7.649 -2.340 1.00 0.00 O ATOM 0 H GLY A 64 -3.156 -11.439 -1.512 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.303 -10.426 -2.689 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.438 -9.703 -3.811 1.00 0.00 H new ATOM 900 N HIS A 65 -2.720 -8.989 -0.612 1.00 0.00 N ATOM 901 CA HIS A 65 -2.843 -7.892 0.342 1.00 0.00 C ATOM 902 C HIS A 65 -1.955 -8.128 1.559 1.00 0.00 C ATOM 903 O HIS A 65 -1.259 -9.140 1.646 1.00 0.00 O ATOM 904 CB HIS A 65 -4.299 -7.733 0.781 1.00 0.00 C ATOM 905 CG HIS A 65 -5.232 -7.403 -0.343 1.00 0.00 C ATOM 906 ND1 HIS A 65 -5.742 -6.140 -0.552 1.00 0.00 N ATOM 907 CD2 HIS A 65 -5.745 -8.182 -1.324 1.00 0.00 C ATOM 908 CE1 HIS A 65 -6.530 -6.155 -1.612 1.00 0.00 C ATOM 909 NE2 HIS A 65 -6.549 -7.383 -2.100 1.00 0.00 N ATOM 0 H HIS A 65 -2.901 -9.913 -0.219 1.00 0.00 H new ATOM 0 HA HIS A 65 -2.517 -6.976 -0.150 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.629 -8.656 1.257 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.359 -6.947 1.534 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -5.557 -9.236 -1.469 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -7.067 -5.308 -2.012 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -7.075 -7.688 -2.919 1.00 0.00 H new ATOM 917 N PHE A 66 -1.982 -7.186 2.497 1.00 0.00 N ATOM 918 CA PHE A 66 -1.177 -7.291 3.708 1.00 0.00 C ATOM 919 C PHE A 66 -2.065 -7.477 4.936 1.00 0.00 C ATOM 920 O PHE A 66 -2.946 -6.662 5.208 1.00 0.00 O ATOM 921 CB PHE A 66 -0.308 -6.043 3.878 1.00 0.00 C ATOM 922 CG PHE A 66 0.859 -5.993 2.935 1.00 0.00 C ATOM 923 CD1 PHE A 66 2.070 -6.574 3.278 1.00 0.00 C ATOM 924 CD2 PHE A 66 0.747 -5.365 1.705 1.00 0.00 C ATOM 925 CE1 PHE A 66 3.146 -6.530 2.412 1.00 0.00 C ATOM 926 CE2 PHE A 66 1.820 -5.318 0.835 1.00 0.00 C ATOM 927 CZ PHE A 66 3.021 -5.900 1.189 1.00 0.00 C ATOM 0 H PHE A 66 -2.552 -6.342 2.441 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.532 -8.164 3.611 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.925 -5.157 3.727 1.00 0.00 H new ATOM 0 HB3 PHE A 66 0.061 -6.004 4.903 1.00 0.00 H new ATOM 0 HD1 PHE A 66 2.174 -7.067 4.233 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -0.189 -4.907 1.423 1.00 0.00 H new ATOM 0 HE1 PHE A 66 4.084 -6.988 2.691 1.00 0.00 H new ATOM 0 HE2 PHE A 66 1.719 -4.826 -0.121 1.00 0.00 H new ATOM 0 HZ PHE A 66 3.861 -5.863 0.511 1.00 0.00 H new ATOM 937 N TYR A 67 -1.825 -8.556 5.673 1.00 0.00 N ATOM 938 CA TYR A 67 -2.604 -8.852 6.870 1.00 0.00 C ATOM 939 C TYR A 67 -1.689 -9.136 8.058 1.00 0.00 C ATOM 940 O TYR A 67 -0.500 -9.409 7.890 1.00 0.00 O ATOM 941 CB TYR A 67 -3.523 -10.050 6.622 1.00 0.00 C ATOM 942 CG TYR A 67 -4.332 -9.939 5.350 1.00 0.00 C ATOM 943 CD1 TYR A 67 -3.811 -10.361 4.133 1.00 0.00 C ATOM 944 CD2 TYR A 67 -5.618 -9.414 5.364 1.00 0.00 C ATOM 945 CE1 TYR A 67 -4.546 -10.261 2.968 1.00 0.00 C ATOM 946 CE2 TYR A 67 -6.361 -9.311 4.204 1.00 0.00 C ATOM 947 CZ TYR A 67 -5.821 -9.736 3.009 1.00 0.00 C ATOM 948 OH TYR A 67 -6.557 -9.636 1.850 1.00 0.00 O ATOM 0 H TYR A 67 -1.098 -9.240 5.463 1.00 0.00 H new ATOM 0 HA TYR A 67 -3.212 -7.978 7.103 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -2.920 -10.957 6.581 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -4.203 -10.157 7.467 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -2.814 -10.774 4.097 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -6.045 -9.080 6.298 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -4.125 -10.592 2.030 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -7.359 -8.900 4.233 1.00 0.00 H new ATOM 0 HH TYR A 67 -7.433 -9.246 2.052 1.00 0.00 H new ATOM 958 N CYS A 68 -2.254 -9.069 9.259 1.00 0.00 N ATOM 959 CA CYS A 68 -1.492 -9.318 10.477 1.00 0.00 C ATOM 960 C CYS A 68 -1.221 -10.810 10.653 1.00 0.00 C ATOM 961 O CYS A 68 -1.747 -11.640 9.911 1.00 0.00 O ATOM 962 CB CYS A 68 -2.246 -8.778 11.694 1.00 0.00 C ATOM 963 SG CYS A 68 -3.818 -9.634 12.035 1.00 0.00 S ATOM 0 H CYS A 68 -3.237 -8.844 9.415 1.00 0.00 H new ATOM 0 HA CYS A 68 -0.536 -8.801 10.391 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -1.604 -8.858 12.571 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -2.448 -7.718 11.542 1.00 0.00 H new ATOM 0 HG CYS A 68 -4.380 -9.108 13.083 1.00 0.00 H new ATOM 968 N LEU A 69 -0.396 -11.142 11.641 1.00 0.00 N ATOM 969 CA LEU A 69 -0.055 -12.534 11.916 1.00 0.00 C ATOM 970 C LEU A 69 -1.156 -13.216 12.721 1.00 0.00 C ATOM 971 O LEU A 69 -0.949 -14.288 13.288 1.00 0.00 O ATOM 972 CB LEU A 69 1.272 -12.613 12.674 1.00 0.00 C ATOM 973 CG LEU A 69 2.425 -11.791 12.097 1.00 0.00 C ATOM 974 CD1 LEU A 69 3.698 -12.025 12.894 1.00 0.00 C ATOM 975 CD2 LEU A 69 2.641 -12.131 10.630 1.00 0.00 C ATOM 0 H LEU A 69 0.048 -10.467 12.264 1.00 0.00 H new ATOM 0 HA LEU A 69 0.046 -13.053 10.963 1.00 0.00 H new ATOM 0 HB2 LEU A 69 1.101 -12.290 13.701 1.00 0.00 H new ATOM 0 HB3 LEU A 69 1.582 -13.657 12.716 1.00 0.00 H new ATOM 0 HG LEU A 69 2.165 -10.735 12.169 1.00 0.00 H new ATOM 0 HD11 LEU A 69 4.508 -11.432 12.469 1.00 0.00 H new ATOM 0 HD12 LEU A 69 3.538 -11.730 13.931 1.00 0.00 H new ATOM 0 HD13 LEU A 69 3.963 -13.082 12.855 1.00 0.00 H new ATOM 0 HD21 LEU A 69 3.465 -11.536 10.236 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.879 -13.190 10.533 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.734 -11.910 10.068 1.00 0.00 H new ATOM 987 N GLN A 70 -2.326 -12.587 12.765 1.00 0.00 N ATOM 988 CA GLN A 70 -3.460 -13.135 13.500 1.00 0.00 C ATOM 989 C GLN A 70 -4.687 -13.249 12.602 1.00 0.00 C ATOM 990 O GLN A 70 -5.682 -13.874 12.970 1.00 0.00 O ATOM 991 CB GLN A 70 -3.780 -12.258 14.713 1.00 0.00 C ATOM 992 CG GLN A 70 -4.955 -12.763 15.535 1.00 0.00 C ATOM 993 CD GLN A 70 -5.266 -11.869 16.719 1.00 0.00 C ATOM 994 OE1 GLN A 70 -4.404 -11.610 17.560 1.00 0.00 O ATOM 995 NE2 GLN A 70 -6.502 -11.390 16.791 1.00 0.00 N ATOM 0 H GLN A 70 -2.513 -11.698 12.301 1.00 0.00 H new ATOM 0 HA GLN A 70 -3.190 -14.134 13.843 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -2.899 -12.200 15.352 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -3.994 -11.245 14.372 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -5.836 -12.834 14.897 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -4.738 -13.770 15.892 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -7.185 -11.630 16.072 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -6.769 -10.782 17.565 1.00 0.00 H new ATOM 1004 N HIS A 71 -4.610 -12.641 11.423 1.00 0.00 N ATOM 1005 CA HIS A 71 -5.715 -12.675 10.471 1.00 0.00 C ATOM 1006 C HIS A 71 -5.257 -13.234 9.127 1.00 0.00 C ATOM 1007 O HIS A 71 -6.073 -13.677 8.318 1.00 0.00 O ATOM 1008 CB HIS A 71 -6.296 -11.273 10.282 1.00 0.00 C ATOM 1009 CG HIS A 71 -7.251 -10.870 11.363 1.00 0.00 C ATOM 1010 ND1 HIS A 71 -7.751 -9.591 11.487 1.00 0.00 N ATOM 1011 CD2 HIS A 71 -7.801 -11.587 12.371 1.00 0.00 C ATOM 1012 CE1 HIS A 71 -8.565 -9.538 12.527 1.00 0.00 C ATOM 1013 NE2 HIS A 71 -8.612 -10.736 13.080 1.00 0.00 N ATOM 0 H HIS A 71 -3.794 -12.119 11.104 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.488 -13.330 10.873 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -5.479 -10.552 10.243 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -6.808 -11.227 9.321 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -7.633 -12.633 12.579 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -9.100 -8.664 12.867 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -9.162 -10.988 13.901 1.00 0.00 H new ATOM 1021 N LEU A 72 -3.950 -13.210 8.896 1.00 0.00 N ATOM 1022 CA LEU A 72 -3.384 -13.714 7.650 1.00 0.00 C ATOM 1023 C LEU A 72 -3.911 -15.111 7.338 1.00 0.00 C ATOM 1024 O LEU A 72 -3.661 -16.072 8.065 1.00 0.00 O ATOM 1025 CB LEU A 72 -1.857 -13.740 7.734 1.00 0.00 C ATOM 1026 CG LEU A 72 -1.119 -14.077 6.438 1.00 0.00 C ATOM 1027 CD1 LEU A 72 -0.787 -12.809 5.666 1.00 0.00 C ATOM 1028 CD2 LEU A 72 0.147 -14.869 6.735 1.00 0.00 C ATOM 0 H LEU A 72 -3.262 -12.847 9.555 1.00 0.00 H new ATOM 0 HA LEU A 72 -3.686 -13.044 6.845 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.516 -12.764 8.080 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -1.567 -14.467 8.493 1.00 0.00 H new ATOM 0 HG LEU A 72 -1.773 -14.693 5.821 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.262 -13.070 4.747 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -1.708 -12.281 5.420 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.152 -12.167 6.277 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.659 -15.100 5.801 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.804 -14.278 7.373 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.115 -15.797 7.244 1.00 0.00 H new ATOM 1040 N PRO A 73 -4.657 -15.228 6.229 1.00 0.00 N ATOM 1041 CA PRO A 73 -5.232 -16.504 5.794 1.00 0.00 C ATOM 1042 C PRO A 73 -4.170 -17.481 5.301 1.00 0.00 C ATOM 1043 O PRO A 73 -2.974 -17.207 5.389 1.00 0.00 O ATOM 1044 CB PRO A 73 -6.162 -16.101 4.646 1.00 0.00 C ATOM 1045 CG PRO A 73 -5.590 -14.827 4.126 1.00 0.00 C ATOM 1046 CD PRO A 73 -4.995 -14.125 5.315 1.00 0.00 C ATOM 0 HA PRO A 73 -5.738 -17.022 6.609 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -6.191 -16.868 3.872 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.185 -15.962 4.995 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -4.832 -15.021 3.367 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -6.361 -14.216 3.657 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.113 -13.547 5.040 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -5.703 -13.431 5.768 1.00 0.00 H new ATOM 1054 N GLN A 74 -4.616 -18.621 4.783 1.00 0.00 N ATOM 1055 CA GLN A 74 -3.703 -19.639 4.277 1.00 0.00 C ATOM 1056 C GLN A 74 -4.388 -20.515 3.234 1.00 0.00 C ATOM 1057 O GLN A 74 -5.383 -21.180 3.522 1.00 0.00 O ATOM 1058 CB GLN A 74 -3.184 -20.505 5.426 1.00 0.00 C ATOM 1059 CG GLN A 74 -2.090 -19.838 6.245 1.00 0.00 C ATOM 1060 CD GLN A 74 -2.642 -18.963 7.353 1.00 0.00 C ATOM 1061 OE1 GLN A 74 -3.781 -19.138 7.789 1.00 0.00 O ATOM 1062 NE2 GLN A 74 -1.837 -18.014 7.816 1.00 0.00 N ATOM 0 H GLN A 74 -5.604 -18.863 4.703 1.00 0.00 H new ATOM 0 HA GLN A 74 -2.862 -19.133 3.804 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -4.016 -20.758 6.084 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -2.802 -21.442 5.020 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -1.447 -20.604 6.678 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -1.466 -19.234 5.587 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -0.901 -17.904 7.426 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -2.155 -17.395 8.562 1.00 0.00 H new