USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=16 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 139:sc= 2.53 USER MOD Set 1.2: A 48 CYS SG : rot -46:sc= 0.33 USER MOD Set 1.3: A 68 CYS SG : rot 180:sc= -0.629 USER MOD Set 1.4: A 71 HIS : no HD1:sc= -9.21! C(o=-7!,f=-11!) USER MOD Set 2.1: A 65 HIS : no HD1:sc= 0 X(o=-0.85,f=-0.85) USER MOD Set 2.2: A 67 TYR OH : rot 180:sc= -0.85 USER MOD Set 3.1: A 34 ASN : amide:sc= -0.483 K(o=-3.1,f=-6.8!) USER MOD Set 3.2: A 59 GLN : amide:sc= -2.64! C(o=-3.1!,f=-9!) USER MOD Set 4.1: A 18 CYS SG : rot 150:sc= -2.09! USER MOD Set 4.2: A 21 CYS SG : rot -31:sc= -0.59 USER MOD Set 4.3: A 39 HIS : +bothHN:sc= -10.8! C(o=-13!,f=-15!) USER MOD Set 4.4: A 42 CYS SG : rot 180:sc=-0.00929 USER MOD Single : A 24 HIS : no HD1:sc= -0.0307 X(o=-0.031,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 43:sc= -0.121 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= -0.219 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -1.69 F(o=-3.1!,f=-1.7) 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 60 HIS : no HE2:sc= -4.25! C(o=-4.3!,f=-5.5!) USER MOD Single : A 70 GLN : amide:sc= -0.0245 K(o=-0.025,f=-1.2) USER MOD Single : A 74 GLN : amide:sc= -0.0698 K(o=-0.07,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 166 N ASP A 16 7.924 10.072 -4.012 1.00 0.00 N ATOM 167 CA ASP A 16 8.305 9.755 -2.641 1.00 0.00 C ATOM 168 C ASP A 16 7.204 10.157 -1.665 1.00 0.00 C ATOM 169 O ASP A 16 7.422 10.970 -0.765 1.00 0.00 O ATOM 170 CB ASP A 16 9.611 10.463 -2.275 1.00 0.00 C ATOM 171 CG ASP A 16 10.825 9.782 -2.875 1.00 0.00 C ATOM 172 OD1 ASP A 16 10.852 9.596 -4.109 1.00 0.00 O ATOM 173 OD2 ASP A 16 11.749 9.435 -2.109 1.00 0.00 O ATOM 0 HA ASP A 16 8.453 8.677 -2.571 1.00 0.00 H new ATOM 0 HB2 ASP A 16 9.570 11.496 -2.620 1.00 0.00 H new ATOM 0 HB3 ASP A 16 9.713 10.493 -1.190 1.00 0.00 H new ATOM 178 N LEU A 17 6.019 9.584 -1.848 1.00 0.00 N ATOM 179 CA LEU A 17 4.882 9.882 -0.985 1.00 0.00 C ATOM 180 C LEU A 17 4.073 8.622 -0.695 1.00 0.00 C ATOM 181 O LEU A 17 3.832 7.807 -1.586 1.00 0.00 O ATOM 182 CB LEU A 17 3.987 10.939 -1.634 1.00 0.00 C ATOM 183 CG LEU A 17 4.707 12.055 -2.392 1.00 0.00 C ATOM 184 CD1 LEU A 17 3.789 12.670 -3.436 1.00 0.00 C ATOM 185 CD2 LEU A 17 5.208 13.119 -1.426 1.00 0.00 C ATOM 0 H LEU A 17 5.821 8.910 -2.587 1.00 0.00 H new ATOM 0 HA LEU A 17 5.266 10.270 -0.041 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.309 10.438 -2.324 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.373 11.393 -0.856 1.00 0.00 H new ATOM 0 HG LEU A 17 5.567 11.624 -2.904 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.319 13.462 -3.965 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.480 11.903 -4.146 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.909 13.087 -2.946 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.718 13.905 -1.983 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.363 13.546 -0.886 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.902 12.669 -0.717 1.00 0.00 H new ATOM 197 N CYS A 18 3.653 8.470 0.557 1.00 0.00 N ATOM 198 CA CYS A 18 2.869 7.311 0.965 1.00 0.00 C ATOM 199 C CYS A 18 1.839 6.948 -0.101 1.00 0.00 C ATOM 200 O CYS A 18 1.521 7.757 -0.972 1.00 0.00 O ATOM 201 CB CYS A 18 2.166 7.587 2.296 1.00 0.00 C ATOM 202 SG CYS A 18 0.841 6.403 2.697 1.00 0.00 S ATOM 0 H CYS A 18 3.843 9.135 1.306 1.00 0.00 H new ATOM 0 HA CYS A 18 3.550 6.469 1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.906 7.572 3.096 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.745 8.592 2.271 1.00 0.00 H new ATOM 0 HG CYS A 18 0.744 6.281 3.988 1.00 0.00 H new ATOM 207 N ALA A 19 1.322 5.726 -0.024 1.00 0.00 N ATOM 208 CA ALA A 19 0.326 5.257 -0.980 1.00 0.00 C ATOM 209 C ALA A 19 -1.085 5.417 -0.426 1.00 0.00 C ATOM 210 O ALA A 19 -2.004 5.814 -1.145 1.00 0.00 O ATOM 211 CB ALA A 19 0.590 3.804 -1.346 1.00 0.00 C ATOM 0 H ALA A 19 1.576 5.043 0.690 1.00 0.00 H new ATOM 0 HA ALA A 19 0.406 5.867 -1.879 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.161 3.467 -2.060 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.581 3.715 -1.792 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.540 3.188 -0.448 1.00 0.00 H new ATOM 217 N LEU A 20 -1.252 5.106 0.854 1.00 0.00 N ATOM 218 CA LEU A 20 -2.553 5.215 1.505 1.00 0.00 C ATOM 219 C LEU A 20 -3.129 6.617 1.339 1.00 0.00 C ATOM 220 O LEU A 20 -4.057 6.831 0.558 1.00 0.00 O ATOM 221 CB LEU A 20 -2.432 4.873 2.991 1.00 0.00 C ATOM 222 CG LEU A 20 -2.730 3.423 3.373 1.00 0.00 C ATOM 223 CD1 LEU A 20 -1.468 2.579 3.289 1.00 0.00 C ATOM 224 CD2 LEU A 20 -3.330 3.351 4.769 1.00 0.00 C ATOM 0 H LEU A 20 -0.503 4.776 1.462 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.230 4.506 1.030 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.420 5.113 3.317 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.108 5.521 3.549 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.457 3.024 2.666 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.699 1.550 3.564 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.081 2.604 2.270 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.718 2.977 3.972 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.535 2.311 5.024 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.627 3.769 5.489 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.258 3.921 4.796 1.00 0.00 H new ATOM 236 N CYS A 21 -2.572 7.571 2.078 1.00 0.00 N ATOM 237 CA CYS A 21 -3.028 8.954 2.012 1.00 0.00 C ATOM 238 C CYS A 21 -2.402 9.678 0.823 1.00 0.00 C ATOM 239 O CYS A 21 -3.100 10.300 0.024 1.00 0.00 O ATOM 240 CB CYS A 21 -2.684 9.689 3.309 1.00 0.00 C ATOM 241 SG CYS A 21 -0.921 9.609 3.763 1.00 0.00 S ATOM 0 H CYS A 21 -1.804 7.411 2.730 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.110 8.947 1.882 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.976 10.735 3.210 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.277 9.268 4.121 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.414 8.490 3.338 1.00 0.00 H new ATOM 246 N GLY A 22 -1.080 9.591 0.714 1.00 0.00 N ATOM 247 CA GLY A 22 -0.382 10.241 -0.380 1.00 0.00 C ATOM 248 C GLY A 22 0.329 11.507 0.057 1.00 0.00 C ATOM 249 O GLY A 22 0.310 12.512 -0.652 1.00 0.00 O ATOM 0 H GLY A 22 -0.480 9.082 1.363 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.344 9.549 -0.806 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.094 10.482 -1.169 1.00 0.00 H new ATOM 253 N GLU A 23 0.955 11.458 1.229 1.00 0.00 N ATOM 254 CA GLU A 23 1.672 12.611 1.759 1.00 0.00 C ATOM 255 C GLU A 23 3.180 12.393 1.690 1.00 0.00 C ATOM 256 O GLU A 23 3.647 11.314 1.325 1.00 0.00 O ATOM 257 CB GLU A 23 1.251 12.881 3.206 1.00 0.00 C ATOM 258 CG GLU A 23 -0.221 13.227 3.357 1.00 0.00 C ATOM 259 CD GLU A 23 -0.579 13.650 4.768 1.00 0.00 C ATOM 260 OE1 GLU A 23 -0.078 13.019 5.722 1.00 0.00 O ATOM 261 OE2 GLU A 23 -1.360 14.613 4.918 1.00 0.00 O ATOM 0 H GLU A 23 0.980 10.633 1.828 1.00 0.00 H new ATOM 0 HA GLU A 23 1.419 13.476 1.147 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.473 12.001 3.810 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.851 13.700 3.603 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.474 14.031 2.666 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.824 12.363 3.077 1.00 0.00 H new ATOM 268 N HIS A 24 3.939 13.427 2.041 1.00 0.00 N ATOM 269 CA HIS A 24 5.395 13.350 2.019 1.00 0.00 C ATOM 270 C HIS A 24 5.893 12.227 2.924 1.00 0.00 C ATOM 271 O HIS A 24 5.306 11.953 3.971 1.00 0.00 O ATOM 272 CB HIS A 24 6.005 14.682 2.457 1.00 0.00 C ATOM 273 CG HIS A 24 7.327 14.974 1.818 1.00 0.00 C ATOM 274 ND1 HIS A 24 7.472 15.827 0.744 1.00 0.00 N ATOM 275 CD2 HIS A 24 8.570 14.523 2.108 1.00 0.00 C ATOM 276 CE1 HIS A 24 8.746 15.886 0.400 1.00 0.00 C ATOM 277 NE2 HIS A 24 9.434 15.104 1.213 1.00 0.00 N ATOM 0 H HIS A 24 3.569 14.328 2.344 1.00 0.00 H new ATOM 0 HA HIS A 24 5.707 13.135 0.997 1.00 0.00 H new ATOM 0 HB2 HIS A 24 5.310 15.487 2.218 1.00 0.00 H new ATOM 0 HB3 HIS A 24 6.127 14.678 3.540 1.00 0.00 H new ATOM 0 HD2 HIS A 24 8.833 13.834 2.897 1.00 0.00 H new ATOM 0 HE1 HIS A 24 9.156 16.474 -0.408 1.00 0.00 H new ATOM 0 HE2 HIS A 24 10.443 14.956 1.181 1.00 0.00 H new ATOM 285 N LEU A 25 6.978 11.579 2.512 1.00 0.00 N ATOM 286 CA LEU A 25 7.555 10.485 3.285 1.00 0.00 C ATOM 287 C LEU A 25 8.910 10.882 3.863 1.00 0.00 C ATOM 288 O LEU A 25 9.646 11.667 3.264 1.00 0.00 O ATOM 289 CB LEU A 25 7.706 9.240 2.410 1.00 0.00 C ATOM 290 CG LEU A 25 6.413 8.502 2.064 1.00 0.00 C ATOM 291 CD1 LEU A 25 6.629 7.573 0.879 1.00 0.00 C ATOM 292 CD2 LEU A 25 5.904 7.723 3.268 1.00 0.00 C ATOM 0 H LEU A 25 7.475 11.793 1.647 1.00 0.00 H new ATOM 0 HA LEU A 25 6.880 10.261 4.111 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.195 9.531 1.480 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.374 8.543 2.916 1.00 0.00 H new ATOM 0 HG LEU A 25 5.659 9.240 1.789 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.698 7.056 0.647 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.946 8.155 0.014 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.398 6.841 1.126 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.983 7.204 3.003 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.655 6.995 3.574 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.709 8.411 4.091 1.00 0.00 H new ATOM 304 N TYR A 26 9.234 10.333 5.028 1.00 0.00 N ATOM 305 CA TYR A 26 10.500 10.630 5.687 1.00 0.00 C ATOM 306 C TYR A 26 11.461 9.449 5.578 1.00 0.00 C ATOM 307 O TYR A 26 11.075 8.355 5.166 1.00 0.00 O ATOM 308 CB TYR A 26 10.265 10.976 7.158 1.00 0.00 C ATOM 309 CG TYR A 26 11.439 11.669 7.812 1.00 0.00 C ATOM 310 CD1 TYR A 26 12.083 12.728 7.184 1.00 0.00 C ATOM 311 CD2 TYR A 26 11.904 11.266 9.058 1.00 0.00 C ATOM 312 CE1 TYR A 26 13.157 13.364 7.777 1.00 0.00 C ATOM 313 CE2 TYR A 26 12.975 11.897 9.659 1.00 0.00 C ATOM 314 CZ TYR A 26 13.598 12.946 9.015 1.00 0.00 C ATOM 315 OH TYR A 26 14.667 13.576 9.610 1.00 0.00 O ATOM 0 H TYR A 26 8.637 9.680 5.536 1.00 0.00 H new ATOM 0 HA TYR A 26 10.948 11.488 5.186 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.386 11.616 7.236 1.00 0.00 H new ATOM 0 HB3 TYR A 26 10.042 10.061 7.707 1.00 0.00 H new ATOM 0 HD1 TYR A 26 11.738 13.060 6.216 1.00 0.00 H new ATOM 0 HD2 TYR A 26 11.419 10.445 9.565 1.00 0.00 H new ATOM 0 HE1 TYR A 26 13.648 14.184 7.274 1.00 0.00 H new ATOM 0 HE2 TYR A 26 13.323 11.571 10.628 1.00 0.00 H new ATOM 0 HH TYR A 26 14.849 13.161 10.479 1.00 0.00 H new ATOM 325 N VAL A 27 12.715 9.679 5.952 1.00 0.00 N ATOM 326 CA VAL A 27 13.733 8.636 5.899 1.00 0.00 C ATOM 327 C VAL A 27 13.552 7.634 7.034 1.00 0.00 C ATOM 328 O VAL A 27 14.049 6.509 6.969 1.00 0.00 O ATOM 329 CB VAL A 27 15.151 9.230 5.975 1.00 0.00 C ATOM 330 CG1 VAL A 27 15.468 10.019 4.713 1.00 0.00 C ATOM 331 CG2 VAL A 27 15.297 10.105 7.210 1.00 0.00 C ATOM 0 H VAL A 27 13.051 10.579 6.295 1.00 0.00 H new ATOM 0 HA VAL A 27 13.613 8.125 4.944 1.00 0.00 H new ATOM 0 HB VAL A 27 15.865 8.410 6.052 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.474 10.431 4.785 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.407 9.360 3.847 1.00 0.00 H new ATOM 0 HG13 VAL A 27 14.750 10.832 4.602 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.306 10.516 7.247 1.00 0.00 H new ATOM 0 HG22 VAL A 27 14.574 10.920 7.166 1.00 0.00 H new ATOM 0 HG23 VAL A 27 15.116 9.507 8.103 1.00 0.00 H new ATOM 341 N LEU A 28 12.837 8.049 8.074 1.00 0.00 N ATOM 342 CA LEU A 28 12.590 7.188 9.225 1.00 0.00 C ATOM 343 C LEU A 28 11.097 6.920 9.394 1.00 0.00 C ATOM 344 O LEU A 28 10.656 6.454 10.443 1.00 0.00 O ATOM 345 CB LEU A 28 13.151 7.828 10.496 1.00 0.00 C ATOM 346 CG LEU A 28 14.675 7.898 10.595 1.00 0.00 C ATOM 347 CD1 LEU A 28 15.094 8.762 11.775 1.00 0.00 C ATOM 348 CD2 LEU A 28 15.266 6.502 10.718 1.00 0.00 C ATOM 0 H LEU A 28 12.418 8.976 8.144 1.00 0.00 H new ATOM 0 HA LEU A 28 13.094 6.237 9.051 1.00 0.00 H new ATOM 0 HB2 LEU A 28 12.755 8.840 10.574 1.00 0.00 H new ATOM 0 HB3 LEU A 28 12.776 7.272 11.355 1.00 0.00 H new ATOM 0 HG LEU A 28 15.059 8.354 9.682 1.00 0.00 H new ATOM 0 HD11 LEU A 28 16.182 8.800 11.830 1.00 0.00 H new ATOM 0 HD12 LEU A 28 14.701 9.771 11.645 1.00 0.00 H new ATOM 0 HD13 LEU A 28 14.699 8.335 12.697 1.00 0.00 H new ATOM 0 HD21 LEU A 28 16.352 6.571 10.787 1.00 0.00 H new ATOM 0 HD22 LEU A 28 14.875 6.019 11.614 1.00 0.00 H new ATOM 0 HD23 LEU A 28 14.995 5.914 9.841 1.00 0.00 H new ATOM 360 N GLU A 29 10.327 7.216 8.352 1.00 0.00 N ATOM 361 CA GLU A 29 8.884 7.004 8.385 1.00 0.00 C ATOM 362 C GLU A 29 8.430 6.165 7.194 1.00 0.00 C ATOM 363 O GLU A 29 7.418 5.468 7.263 1.00 0.00 O ATOM 364 CB GLU A 29 8.150 8.347 8.386 1.00 0.00 C ATOM 365 CG GLU A 29 8.437 9.196 9.613 1.00 0.00 C ATOM 366 CD GLU A 29 7.743 8.676 10.858 1.00 0.00 C ATOM 367 OE1 GLU A 29 6.694 8.013 10.718 1.00 0.00 O ATOM 368 OE2 GLU A 29 8.249 8.932 11.970 1.00 0.00 O ATOM 0 H GLU A 29 10.677 7.603 7.476 1.00 0.00 H new ATOM 0 HA GLU A 29 8.642 6.464 9.301 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.432 8.906 7.494 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.077 8.165 8.323 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.513 9.225 9.787 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.117 10.221 9.424 1.00 0.00 H new ATOM 375 N ARG A 30 9.185 6.238 6.103 1.00 0.00 N ATOM 376 CA ARG A 30 8.860 5.488 4.896 1.00 0.00 C ATOM 377 C ARG A 30 9.092 3.994 5.106 1.00 0.00 C ATOM 378 O ARG A 30 10.078 3.589 5.722 1.00 0.00 O ATOM 379 CB ARG A 30 9.700 5.984 3.719 1.00 0.00 C ATOM 380 CG ARG A 30 11.105 5.405 3.686 1.00 0.00 C ATOM 381 CD ARG A 30 11.938 6.027 2.576 1.00 0.00 C ATOM 382 NE ARG A 30 12.980 5.121 2.100 1.00 0.00 N ATOM 383 CZ ARG A 30 14.104 4.880 2.766 1.00 0.00 C ATOM 384 NH1 ARG A 30 14.331 5.475 3.929 1.00 0.00 N ATOM 385 NH2 ARG A 30 15.005 4.042 2.268 1.00 0.00 N ATOM 0 H ARG A 30 10.027 6.809 6.030 1.00 0.00 H new ATOM 0 HA ARG A 30 7.805 5.648 4.673 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.191 5.732 2.789 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.765 7.071 3.763 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.592 5.574 4.646 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.052 4.326 3.541 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.288 6.300 1.745 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.396 6.947 2.939 1.00 0.00 H new ATOM 0 HE ARG A 30 12.837 4.648 1.208 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.642 6.120 4.315 1.00 0.00 H new ATOM 0 HH12 ARG A 30 15.195 5.288 4.438 1.00 0.00 H new ATOM 0 HH21 ARG A 30 14.835 3.583 1.373 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.868 3.858 2.780 1.00 0.00 H new ATOM 399 N LEU A 31 8.177 3.181 4.591 1.00 0.00 N ATOM 400 CA LEU A 31 8.280 1.731 4.723 1.00 0.00 C ATOM 401 C LEU A 31 8.417 1.069 3.355 1.00 0.00 C ATOM 402 O LEU A 31 7.456 1.001 2.589 1.00 0.00 O ATOM 403 CB LEU A 31 7.055 1.176 5.450 1.00 0.00 C ATOM 404 CG LEU A 31 7.159 1.093 6.974 1.00 0.00 C ATOM 405 CD1 LEU A 31 7.372 2.476 7.570 1.00 0.00 C ATOM 406 CD2 LEU A 31 5.914 0.443 7.559 1.00 0.00 C ATOM 0 H LEU A 31 7.355 3.500 4.078 1.00 0.00 H new ATOM 0 HA LEU A 31 9.173 1.507 5.307 1.00 0.00 H new ATOM 0 HB2 LEU A 31 6.195 1.797 5.198 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.850 0.177 5.065 1.00 0.00 H new ATOM 0 HG LEU A 31 8.020 0.474 7.228 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.444 2.398 8.655 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.293 2.904 7.175 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.532 3.119 7.307 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.006 0.392 8.644 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.037 1.035 7.296 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.806 -0.564 7.157 1.00 0.00 H new ATOM 418 N CYS A 32 9.616 0.581 3.058 1.00 0.00 N ATOM 419 CA CYS A 32 9.879 -0.077 1.783 1.00 0.00 C ATOM 420 C CYS A 32 9.160 -1.420 1.707 1.00 0.00 C ATOM 421 O CYS A 32 9.607 -2.409 2.288 1.00 0.00 O ATOM 422 CB CYS A 32 11.383 -0.278 1.589 1.00 0.00 C ATOM 423 SG CYS A 32 12.194 -1.144 2.953 1.00 0.00 S ATOM 0 H CYS A 32 10.421 0.628 3.682 1.00 0.00 H new ATOM 0 HA CYS A 32 9.500 0.564 0.986 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.548 -0.838 0.668 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.855 0.696 1.459 1.00 0.00 H new ATOM 0 HG CYS A 32 11.459 -2.149 3.326 1.00 0.00 H new ATOM 429 N VAL A 33 8.043 -1.448 0.987 1.00 0.00 N ATOM 430 CA VAL A 33 7.262 -2.670 0.835 1.00 0.00 C ATOM 431 C VAL A 33 7.025 -2.991 -0.637 1.00 0.00 C ATOM 432 O VAL A 33 6.104 -2.462 -1.258 1.00 0.00 O ATOM 433 CB VAL A 33 5.902 -2.558 1.550 1.00 0.00 C ATOM 434 CG1 VAL A 33 5.092 -3.831 1.357 1.00 0.00 C ATOM 435 CG2 VAL A 33 6.101 -2.262 3.028 1.00 0.00 C ATOM 0 H VAL A 33 7.659 -0.638 0.500 1.00 0.00 H new ATOM 0 HA VAL A 33 7.839 -3.474 1.291 1.00 0.00 H new ATOM 0 HB VAL A 33 5.345 -1.731 1.109 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.134 -3.734 1.869 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.920 -3.995 0.293 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.640 -4.677 1.771 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.130 -2.186 3.518 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.677 -3.066 3.486 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.639 -1.321 3.141 1.00 0.00 H new ATOM 445 N ASN A 34 7.863 -3.862 -1.188 1.00 0.00 N ATOM 446 CA ASN A 34 7.746 -4.255 -2.588 1.00 0.00 C ATOM 447 C ASN A 34 7.995 -3.065 -3.510 1.00 0.00 C ATOM 448 O ASN A 34 7.484 -3.015 -4.628 1.00 0.00 O ATOM 449 CB ASN A 34 6.359 -4.843 -2.860 1.00 0.00 C ATOM 450 CG ASN A 34 6.060 -6.045 -1.985 1.00 0.00 C ATOM 451 OD1 ASN A 34 6.507 -6.121 -0.840 1.00 0.00 O ATOM 452 ND2 ASN A 34 5.301 -6.993 -2.523 1.00 0.00 N ATOM 0 H ASN A 34 8.631 -4.309 -0.687 1.00 0.00 H new ATOM 0 HA ASN A 34 8.502 -5.014 -2.791 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.603 -4.077 -2.691 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.290 -5.134 -3.908 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.067 -7.826 -1.983 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.952 -6.888 -3.476 1.00 0.00 H new ATOM 459 N GLY A 35 8.785 -2.108 -3.032 1.00 0.00 N ATOM 460 CA GLY A 35 9.089 -0.932 -3.825 1.00 0.00 C ATOM 461 C GLY A 35 8.290 0.282 -3.392 1.00 0.00 C ATOM 462 O GLY A 35 8.788 1.408 -3.431 1.00 0.00 O ATOM 0 H GLY A 35 9.220 -2.127 -2.109 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.153 -0.710 -3.746 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.884 -1.142 -4.875 1.00 0.00 H new ATOM 466 N HIS A 36 7.047 0.054 -2.980 1.00 0.00 N ATOM 467 CA HIS A 36 6.178 1.139 -2.538 1.00 0.00 C ATOM 468 C HIS A 36 6.508 1.553 -1.108 1.00 0.00 C ATOM 469 O HIS A 36 6.984 0.743 -0.311 1.00 0.00 O ATOM 470 CB HIS A 36 4.711 0.716 -2.634 1.00 0.00 C ATOM 471 CG HIS A 36 4.357 0.074 -3.939 1.00 0.00 C ATOM 472 ND1 HIS A 36 4.645 0.644 -5.161 1.00 0.00 N ATOM 473 CD2 HIS A 36 3.735 -1.097 -4.210 1.00 0.00 C ATOM 474 CE1 HIS A 36 4.215 -0.147 -6.127 1.00 0.00 C ATOM 475 NE2 HIS A 36 3.658 -1.211 -5.576 1.00 0.00 N ATOM 0 H HIS A 36 6.619 -0.871 -2.943 1.00 0.00 H new ATOM 0 HA HIS A 36 6.346 1.995 -3.192 1.00 0.00 H new ATOM 0 HB2 HIS A 36 4.488 0.021 -1.824 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.079 1.591 -2.486 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.368 -1.809 -3.486 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.303 0.043 -7.186 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.239 -1.990 -6.083 1.00 0.00 H new ATOM 483 N PHE A 37 6.255 2.818 -0.789 1.00 0.00 N ATOM 484 CA PHE A 37 6.527 3.339 0.545 1.00 0.00 C ATOM 485 C PHE A 37 5.229 3.655 1.281 1.00 0.00 C ATOM 486 O PHE A 37 4.281 4.177 0.695 1.00 0.00 O ATOM 487 CB PHE A 37 7.396 4.596 0.457 1.00 0.00 C ATOM 488 CG PHE A 37 8.775 4.336 -0.078 1.00 0.00 C ATOM 489 CD1 PHE A 37 9.688 3.595 0.655 1.00 0.00 C ATOM 490 CD2 PHE A 37 9.158 4.831 -1.314 1.00 0.00 C ATOM 491 CE1 PHE A 37 10.958 3.355 0.166 1.00 0.00 C ATOM 492 CE2 PHE A 37 10.426 4.594 -1.808 1.00 0.00 C ATOM 493 CZ PHE A 37 11.327 3.854 -1.068 1.00 0.00 C ATOM 0 H PHE A 37 5.862 3.501 -1.436 1.00 0.00 H new ATOM 0 HA PHE A 37 7.064 2.573 1.105 1.00 0.00 H new ATOM 0 HB2 PHE A 37 6.899 5.327 -0.181 1.00 0.00 H new ATOM 0 HB3 PHE A 37 7.478 5.041 1.448 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.404 3.201 1.619 1.00 0.00 H new ATOM 0 HD2 PHE A 37 8.457 5.409 -1.898 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.661 2.778 0.748 1.00 0.00 H new ATOM 0 HE2 PHE A 37 10.713 4.987 -2.772 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.318 3.666 -1.453 1.00 0.00 H new ATOM 503 N PHE A 38 5.193 3.334 2.570 1.00 0.00 N ATOM 504 CA PHE A 38 4.011 3.581 3.388 1.00 0.00 C ATOM 505 C PHE A 38 4.396 4.204 4.726 1.00 0.00 C ATOM 506 O PHE A 38 5.491 3.973 5.240 1.00 0.00 O ATOM 507 CB PHE A 38 3.244 2.278 3.621 1.00 0.00 C ATOM 508 CG PHE A 38 2.800 1.608 2.352 1.00 0.00 C ATOM 509 CD1 PHE A 38 3.646 0.743 1.677 1.00 0.00 C ATOM 510 CD2 PHE A 38 1.538 1.845 1.833 1.00 0.00 C ATOM 511 CE1 PHE A 38 3.241 0.125 0.509 1.00 0.00 C ATOM 512 CE2 PHE A 38 1.127 1.229 0.666 1.00 0.00 C ATOM 513 CZ PHE A 38 1.980 0.369 0.002 1.00 0.00 C ATOM 0 H PHE A 38 5.969 2.902 3.071 1.00 0.00 H new ATOM 0 HA PHE A 38 3.370 4.281 2.853 1.00 0.00 H new ATOM 0 HB2 PHE A 38 3.875 1.590 4.184 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.370 2.486 4.238 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.634 0.549 2.068 1.00 0.00 H new ATOM 0 HD2 PHE A 38 0.868 2.519 2.346 1.00 0.00 H new ATOM 0 HE1 PHE A 38 3.910 -0.548 -0.007 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.139 1.420 0.273 1.00 0.00 H new ATOM 0 HZ PHE A 38 1.661 -0.111 -0.911 1.00 0.00 H new ATOM 523 N HIS A 39 3.487 4.997 5.286 1.00 0.00 N ATOM 524 CA HIS A 39 3.731 5.655 6.565 1.00 0.00 C ATOM 525 C HIS A 39 3.641 4.656 7.715 1.00 0.00 C ATOM 526 O HIS A 39 2.714 3.847 7.777 1.00 0.00 O ATOM 527 CB HIS A 39 2.728 6.788 6.779 1.00 0.00 C ATOM 528 CG HIS A 39 2.916 7.940 5.841 1.00 0.00 C ATOM 529 ND1 HIS A 39 1.899 8.453 5.064 1.00 0.00 N ATOM 530 CD2 HIS A 39 4.013 8.680 5.557 1.00 0.00 C ATOM 531 CE1 HIS A 39 2.362 9.458 4.343 1.00 0.00 C ATOM 532 NE2 HIS A 39 3.643 9.617 4.623 1.00 0.00 N ATOM 0 H HIS A 39 2.576 5.199 4.875 1.00 0.00 H new ATOM 0 HA HIS A 39 4.738 6.071 6.546 1.00 0.00 H new ATOM 0 HB2 HIS A 39 1.718 6.395 6.661 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.812 7.148 7.804 1.00 0.00 H new ATOM 0 HD1 HIS A 39 0.939 8.110 5.048 1.00 0.00 H new ATOM 0 HD2 HIS A 39 4.997 8.557 5.985 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.790 10.049 3.643 1.00 0.00 H new ATOM 0 HE2 HIS A 39 4.257 10.321 4.213 1.00 0.00 H new ATOM 540 N ARG A 40 4.609 4.718 8.624 1.00 0.00 N ATOM 541 CA ARG A 40 4.639 3.817 9.770 1.00 0.00 C ATOM 542 C ARG A 40 3.249 3.667 10.380 1.00 0.00 C ATOM 543 O ARG A 40 2.898 2.606 10.896 1.00 0.00 O ATOM 544 CB ARG A 40 5.618 4.335 10.826 1.00 0.00 C ATOM 545 CG ARG A 40 7.078 4.119 10.460 1.00 0.00 C ATOM 546 CD ARG A 40 7.998 4.985 11.307 1.00 0.00 C ATOM 547 NE ARG A 40 8.316 4.357 12.587 1.00 0.00 N ATOM 548 CZ ARG A 40 9.269 3.445 12.741 1.00 0.00 C ATOM 549 NH1 ARG A 40 9.994 3.056 11.701 1.00 0.00 N ATOM 550 NH2 ARG A 40 9.499 2.919 13.937 1.00 0.00 N ATOM 0 H ARG A 40 5.382 5.382 8.589 1.00 0.00 H new ATOM 0 HA ARG A 40 4.972 2.839 9.423 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.444 5.400 10.979 1.00 0.00 H new ATOM 0 HB3 ARG A 40 5.413 3.839 11.774 1.00 0.00 H new ATOM 0 HG2 ARG A 40 7.337 3.069 10.596 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.228 4.350 9.405 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.920 5.178 10.759 1.00 0.00 H new ATOM 0 HD3 ARG A 40 7.525 5.951 11.485 1.00 0.00 H new ATOM 0 HE ARG A 40 7.777 4.634 13.407 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.820 3.457 10.780 1.00 0.00 H new ATOM 0 HH12 ARG A 40 10.725 2.355 11.823 1.00 0.00 H new ATOM 0 HH21 ARG A 40 8.944 3.215 14.740 1.00 0.00 H new ATOM 0 HH22 ARG A 40 10.231 2.219 14.054 1.00 0.00 H new ATOM 564 N SER A 41 2.463 4.737 10.319 1.00 0.00 N ATOM 565 CA SER A 41 1.112 4.726 10.869 1.00 0.00 C ATOM 566 C SER A 41 0.135 4.072 9.898 1.00 0.00 C ATOM 567 O SER A 41 -0.528 3.089 10.232 1.00 0.00 O ATOM 568 CB SER A 41 0.656 6.151 11.187 1.00 0.00 C ATOM 569 OG SER A 41 0.599 6.942 10.013 1.00 0.00 O ATOM 0 H SER A 41 2.738 5.623 9.894 1.00 0.00 H new ATOM 0 HA SER A 41 1.126 4.143 11.790 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.326 6.125 11.660 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.342 6.605 11.902 1.00 0.00 H new ATOM 0 HG SER A 41 0.303 7.848 10.243 1.00 0.00 H new ATOM 575 N CYS A 42 0.051 4.624 8.692 1.00 0.00 N ATOM 576 CA CYS A 42 -0.845 4.097 7.670 1.00 0.00 C ATOM 577 C CYS A 42 -0.717 2.580 7.563 1.00 0.00 C ATOM 578 O CYS A 42 -1.705 1.853 7.670 1.00 0.00 O ATOM 579 CB CYS A 42 -0.543 4.741 6.315 1.00 0.00 C ATOM 580 SG CYS A 42 -1.370 6.343 6.053 1.00 0.00 S ATOM 0 H CYS A 42 0.593 5.437 8.399 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.867 4.339 7.960 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.534 4.881 6.223 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.844 4.055 5.523 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.052 6.809 4.882 1.00 0.00 H new ATOM 585 N PHE A 43 0.508 2.109 7.353 1.00 0.00 N ATOM 586 CA PHE A 43 0.767 0.679 7.232 1.00 0.00 C ATOM 587 C PHE A 43 0.095 -0.093 8.364 1.00 0.00 C ATOM 588 O PHE A 43 0.636 -0.198 9.465 1.00 0.00 O ATOM 589 CB PHE A 43 2.273 0.409 7.239 1.00 0.00 C ATOM 590 CG PHE A 43 2.645 -0.930 6.668 1.00 0.00 C ATOM 591 CD1 PHE A 43 2.247 -1.287 5.390 1.00 0.00 C ATOM 592 CD2 PHE A 43 3.392 -1.830 7.410 1.00 0.00 C ATOM 593 CE1 PHE A 43 2.587 -2.519 4.863 1.00 0.00 C ATOM 594 CE2 PHE A 43 3.736 -3.063 6.888 1.00 0.00 C ATOM 595 CZ PHE A 43 3.333 -3.407 5.612 1.00 0.00 C ATOM 0 H PHE A 43 1.337 2.697 7.263 1.00 0.00 H new ATOM 0 HA PHE A 43 0.349 0.338 6.285 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.777 1.190 6.670 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.641 0.473 8.263 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.665 -0.595 4.799 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.709 -1.565 8.408 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.269 -2.787 3.866 1.00 0.00 H new ATOM 0 HE2 PHE A 43 4.319 -3.756 7.477 1.00 0.00 H new ATOM 0 HZ PHE A 43 3.601 -4.369 5.201 1.00 0.00 H new ATOM 605 N ARG A 44 -1.088 -0.631 8.084 1.00 0.00 N ATOM 606 CA ARG A 44 -1.835 -1.392 9.079 1.00 0.00 C ATOM 607 C ARG A 44 -2.548 -2.577 8.433 1.00 0.00 C ATOM 608 O ARG A 44 -2.593 -2.696 7.209 1.00 0.00 O ATOM 609 CB ARG A 44 -2.852 -0.492 9.782 1.00 0.00 C ATOM 610 CG ARG A 44 -2.224 0.685 10.511 1.00 0.00 C ATOM 611 CD ARG A 44 -3.245 1.774 10.795 1.00 0.00 C ATOM 612 NE ARG A 44 -2.650 2.916 11.483 1.00 0.00 N ATOM 613 CZ ARG A 44 -2.717 3.099 12.797 1.00 0.00 C ATOM 614 NH1 ARG A 44 -3.349 2.218 13.561 1.00 0.00 N ATOM 615 NH2 ARG A 44 -2.150 4.163 13.351 1.00 0.00 N ATOM 0 H ARG A 44 -1.549 -0.554 7.178 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.128 -1.773 9.816 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.561 -0.115 9.045 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.420 -1.089 10.495 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.786 0.342 11.448 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.411 1.094 9.911 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.690 2.107 9.857 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.052 1.365 11.403 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.156 3.611 10.924 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -3.785 1.398 13.140 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -3.399 2.361 14.570 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -1.662 4.842 12.768 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -2.203 4.302 14.360 1.00 0.00 H new ATOM 629 N CYS A 45 -3.104 -3.451 9.265 1.00 0.00 N ATOM 630 CA CYS A 45 -3.814 -4.627 8.778 1.00 0.00 C ATOM 631 C CYS A 45 -4.932 -4.228 7.818 1.00 0.00 C ATOM 632 O CYS A 45 -5.328 -3.063 7.759 1.00 0.00 O ATOM 633 CB CYS A 45 -4.393 -5.422 9.950 1.00 0.00 C ATOM 634 SG CYS A 45 -5.067 -7.049 9.484 1.00 0.00 S ATOM 0 H CYS A 45 -3.076 -3.367 10.281 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.102 -5.253 8.240 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.614 -5.564 10.699 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.182 -4.834 10.419 1.00 0.00 H new ATOM 0 HG CYS A 45 -4.731 -7.930 10.379 1.00 0.00 H new ATOM 639 N HIS A 46 -5.436 -5.203 7.068 1.00 0.00 N ATOM 640 CA HIS A 46 -6.509 -4.954 6.111 1.00 0.00 C ATOM 641 C HIS A 46 -7.846 -5.452 6.653 1.00 0.00 C ATOM 642 O HIS A 46 -8.870 -5.380 5.972 1.00 0.00 O ATOM 643 CB HIS A 46 -6.200 -5.636 4.778 1.00 0.00 C ATOM 644 CG HIS A 46 -7.277 -5.461 3.752 1.00 0.00 C ATOM 645 ND1 HIS A 46 -8.440 -6.128 3.568 1.00 0.00 N flip ATOM 646 CD2 HIS A 46 -7.223 -4.506 2.760 1.00 0.00 C flip ATOM 647 CE1 HIS A 46 -9.062 -5.568 2.479 1.00 0.00 C flip ATOM 648 NE2 HIS A 46 -8.307 -4.591 2.010 1.00 0.00 N flip ATOM 0 H HIS A 46 -5.119 -6.172 7.104 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.579 -3.878 5.952 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -5.265 -5.237 4.383 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.044 -6.701 4.951 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -6.420 -3.798 2.618 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -10.014 -5.876 2.072 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -8.524 -4.002 1.206 1.00 0.00 H new ATOM 656 N THR A 47 -7.830 -5.957 7.882 1.00 0.00 N ATOM 657 CA THR A 47 -9.040 -6.468 8.514 1.00 0.00 C ATOM 658 C THR A 47 -9.308 -5.763 9.839 1.00 0.00 C ATOM 659 O THR A 47 -10.460 -5.530 10.207 1.00 0.00 O ATOM 660 CB THR A 47 -8.945 -7.986 8.763 1.00 0.00 C ATOM 661 OG1 THR A 47 -9.072 -8.694 7.525 1.00 0.00 O ATOM 662 CG2 THR A 47 -10.028 -8.444 9.729 1.00 0.00 C ATOM 0 H THR A 47 -6.992 -6.023 8.460 1.00 0.00 H new ATOM 0 HA THR A 47 -9.863 -6.270 7.828 1.00 0.00 H new ATOM 0 HB THR A 47 -7.972 -8.200 9.205 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.009 -9.658 7.691 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.941 -9.519 9.890 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.911 -7.924 10.680 1.00 0.00 H new ATOM 0 HG23 THR A 47 -11.009 -8.218 9.310 1.00 0.00 H new ATOM 670 N CYS A 48 -8.239 -5.425 10.551 1.00 0.00 N ATOM 671 CA CYS A 48 -8.358 -4.745 11.835 1.00 0.00 C ATOM 672 C CYS A 48 -7.627 -3.406 11.812 1.00 0.00 C ATOM 673 O CYS A 48 -7.694 -2.635 12.769 1.00 0.00 O ATOM 674 CB CYS A 48 -7.799 -5.625 12.955 1.00 0.00 C ATOM 675 SG CYS A 48 -6.085 -6.179 12.680 1.00 0.00 S ATOM 0 H CYS A 48 -7.279 -5.611 10.260 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.415 -4.558 12.022 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.845 -5.073 13.894 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -8.439 -6.500 13.068 1.00 0.00 H new ATOM 0 HG CYS A 48 -5.960 -6.616 11.462 1.00 0.00 H new ATOM 680 N GLU A 49 -6.931 -3.137 10.712 1.00 0.00 N ATOM 681 CA GLU A 49 -6.187 -1.891 10.565 1.00 0.00 C ATOM 682 C GLU A 49 -5.253 -1.672 11.751 1.00 0.00 C ATOM 683 O GLU A 49 -5.209 -0.586 12.328 1.00 0.00 O ATOM 684 CB GLU A 49 -7.150 -0.709 10.435 1.00 0.00 C ATOM 685 CG GLU A 49 -8.188 -0.887 9.340 1.00 0.00 C ATOM 686 CD GLU A 49 -9.411 -0.016 9.548 1.00 0.00 C ATOM 687 OE1 GLU A 49 -10.356 -0.470 10.228 1.00 0.00 O ATOM 688 OE2 GLU A 49 -9.424 1.121 9.032 1.00 0.00 O ATOM 0 H GLU A 49 -6.867 -3.764 9.910 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.585 -1.962 9.659 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.660 -0.560 11.387 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.576 0.196 10.236 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -7.738 -0.650 8.376 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -8.494 -1.933 9.301 1.00 0.00 H new ATOM 695 N ALA A 50 -4.507 -2.712 12.109 1.00 0.00 N ATOM 696 CA ALA A 50 -3.572 -2.634 13.225 1.00 0.00 C ATOM 697 C ALA A 50 -2.147 -2.407 12.733 1.00 0.00 C ATOM 698 O ALA A 50 -1.674 -3.095 11.828 1.00 0.00 O ATOM 699 CB ALA A 50 -3.647 -3.900 14.066 1.00 0.00 C ATOM 0 H ALA A 50 -4.532 -3.619 11.642 1.00 0.00 H new ATOM 0 HA ALA A 50 -3.854 -1.782 13.844 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -2.944 -3.828 14.896 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -4.658 -4.018 14.456 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.393 -4.762 13.449 1.00 0.00 H new ATOM 705 N THR A 51 -1.466 -1.435 13.333 1.00 0.00 N ATOM 706 CA THR A 51 -0.096 -1.116 12.954 1.00 0.00 C ATOM 707 C THR A 51 0.714 -2.383 12.699 1.00 0.00 C ATOM 708 O THR A 51 1.112 -3.077 13.636 1.00 0.00 O ATOM 709 CB THR A 51 0.608 -0.281 14.041 1.00 0.00 C ATOM 710 OG1 THR A 51 -0.130 0.921 14.290 1.00 0.00 O ATOM 711 CG2 THR A 51 2.028 0.067 13.622 1.00 0.00 C ATOM 0 H THR A 51 -1.842 -0.855 14.084 1.00 0.00 H new ATOM 0 HA THR A 51 -0.151 -0.532 12.035 1.00 0.00 H new ATOM 0 HB THR A 51 0.651 -0.876 14.953 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.323 1.445 14.983 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.504 0.657 14.405 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.595 -0.850 13.462 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.004 0.644 12.698 1.00 0.00 H new ATOM 719 N LEU A 52 0.955 -2.679 11.427 1.00 0.00 N ATOM 720 CA LEU A 52 1.719 -3.863 11.049 1.00 0.00 C ATOM 721 C LEU A 52 3.204 -3.668 11.337 1.00 0.00 C ATOM 722 O LEU A 52 3.935 -3.103 10.523 1.00 0.00 O ATOM 723 CB LEU A 52 1.512 -4.174 9.565 1.00 0.00 C ATOM 724 CG LEU A 52 0.073 -4.462 9.134 1.00 0.00 C ATOM 725 CD1 LEU A 52 -0.011 -4.613 7.623 1.00 0.00 C ATOM 726 CD2 LEU A 52 -0.452 -5.710 9.827 1.00 0.00 C ATOM 0 H LEU A 52 0.633 -2.116 10.640 1.00 0.00 H new ATOM 0 HA LEU A 52 1.360 -4.703 11.644 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.883 -3.331 8.982 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.127 -5.036 9.306 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.550 -3.618 9.429 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.042 -4.818 7.335 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.323 -3.692 7.146 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.626 -5.438 7.304 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.477 -5.899 9.508 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.173 -6.563 9.563 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.429 -5.563 10.907 1.00 0.00 H new ATOM 738 N TRP A 53 3.642 -4.140 12.498 1.00 0.00 N ATOM 739 CA TRP A 53 5.041 -4.020 12.892 1.00 0.00 C ATOM 740 C TRP A 53 5.943 -4.803 11.944 1.00 0.00 C ATOM 741 O TRP A 53 5.518 -5.754 11.289 1.00 0.00 O ATOM 742 CB TRP A 53 5.233 -4.517 14.326 1.00 0.00 C ATOM 743 CG TRP A 53 4.112 -4.133 15.243 1.00 0.00 C ATOM 744 CD1 TRP A 53 3.009 -4.879 15.547 1.00 0.00 C ATOM 745 CD2 TRP A 53 3.983 -2.908 15.972 1.00 0.00 C ATOM 746 NE1 TRP A 53 2.203 -4.192 16.422 1.00 0.00 N ATOM 747 CE2 TRP A 53 2.779 -2.980 16.699 1.00 0.00 C ATOM 748 CE3 TRP A 53 4.769 -1.758 16.084 1.00 0.00 C ATOM 749 CZ2 TRP A 53 2.344 -1.946 17.524 1.00 0.00 C ATOM 750 CZ3 TRP A 53 4.336 -0.732 16.903 1.00 0.00 C ATOM 751 CH2 TRP A 53 3.133 -0.831 17.614 1.00 0.00 C ATOM 0 H TRP A 53 3.049 -4.609 13.183 1.00 0.00 H new ATOM 0 HA TRP A 53 5.318 -2.967 12.840 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.329 -5.603 14.317 1.00 0.00 H new ATOM 0 HB3 TRP A 53 6.168 -4.117 14.719 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.801 -5.864 15.157 1.00 0.00 H new ATOM 0 HE1 TRP A 53 1.319 -4.529 16.804 1.00 0.00 H new ATOM 0 HE3 TRP A 53 5.698 -1.672 15.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 1.417 -2.021 18.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 4.936 0.161 16.996 1.00 0.00 H new ATOM 0 HH2 TRP A 53 2.822 -0.012 18.245 1.00 0.00 H new ATOM 762 N PRO A 54 7.219 -4.396 11.869 1.00 0.00 N ATOM 763 CA PRO A 54 8.208 -5.048 11.004 1.00 0.00 C ATOM 764 C PRO A 54 8.579 -6.442 11.496 1.00 0.00 C ATOM 765 O PRO A 54 9.557 -7.033 11.039 1.00 0.00 O ATOM 766 CB PRO A 54 9.418 -4.113 11.083 1.00 0.00 C ATOM 767 CG PRO A 54 9.274 -3.416 12.392 1.00 0.00 C ATOM 768 CD PRO A 54 7.795 -3.270 12.622 1.00 0.00 C ATOM 0 HA PRO A 54 7.831 -5.195 9.992 1.00 0.00 H new ATOM 0 HB2 PRO A 54 10.353 -4.671 11.032 1.00 0.00 H new ATOM 0 HB3 PRO A 54 9.425 -3.404 10.255 1.00 0.00 H new ATOM 0 HG2 PRO A 54 9.739 -3.990 13.193 1.00 0.00 H new ATOM 0 HG3 PRO A 54 9.764 -2.443 12.372 1.00 0.00 H new ATOM 0 HD2 PRO A 54 7.546 -3.326 13.682 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.425 -2.312 12.258 1.00 0.00 H new ATOM 776 N GLY A 55 7.791 -6.965 12.431 1.00 0.00 N ATOM 777 CA GLY A 55 8.053 -8.287 12.969 1.00 0.00 C ATOM 778 C GLY A 55 6.786 -9.000 13.399 1.00 0.00 C ATOM 779 O GLY A 55 6.815 -9.847 14.290 1.00 0.00 O ATOM 0 H GLY A 55 6.976 -6.496 12.825 1.00 0.00 H new ATOM 0 HA2 GLY A 55 8.566 -8.887 12.217 1.00 0.00 H new ATOM 0 HA3 GLY A 55 8.726 -8.202 13.822 1.00 0.00 H new ATOM 783 N GLY A 56 5.670 -8.654 12.765 1.00 0.00 N ATOM 784 CA GLY A 56 4.403 -9.275 13.102 1.00 0.00 C ATOM 785 C GLY A 56 3.358 -9.086 12.020 1.00 0.00 C ATOM 786 O GLY A 56 2.223 -8.704 12.304 1.00 0.00 O ATOM 0 H GLY A 56 5.621 -7.955 12.024 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.558 -10.341 13.271 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.033 -8.854 14.037 1.00 0.00 H new ATOM 790 N TYR A 57 3.742 -9.352 10.776 1.00 0.00 N ATOM 791 CA TYR A 57 2.831 -9.205 9.647 1.00 0.00 C ATOM 792 C TYR A 57 3.296 -10.043 8.460 1.00 0.00 C ATOM 793 O TYR A 57 4.421 -10.542 8.441 1.00 0.00 O ATOM 794 CB TYR A 57 2.726 -7.735 9.238 1.00 0.00 C ATOM 795 CG TYR A 57 3.803 -7.297 8.271 1.00 0.00 C ATOM 796 CD1 TYR A 57 5.106 -7.080 8.702 1.00 0.00 C ATOM 797 CD2 TYR A 57 3.517 -7.101 6.926 1.00 0.00 C ATOM 798 CE1 TYR A 57 6.092 -6.679 7.822 1.00 0.00 C ATOM 799 CE2 TYR A 57 4.497 -6.701 6.038 1.00 0.00 C ATOM 800 CZ TYR A 57 5.783 -6.491 6.491 1.00 0.00 C ATOM 801 OH TYR A 57 6.763 -6.093 5.611 1.00 0.00 O ATOM 0 H TYR A 57 4.678 -9.670 10.524 1.00 0.00 H new ATOM 0 HA TYR A 57 1.848 -9.560 9.957 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.750 -7.562 8.785 1.00 0.00 H new ATOM 0 HB3 TYR A 57 2.777 -7.113 10.132 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.352 -7.227 9.743 1.00 0.00 H new ATOM 0 HD2 TYR A 57 2.511 -7.264 6.568 1.00 0.00 H new ATOM 0 HE1 TYR A 57 7.099 -6.514 8.174 1.00 0.00 H new ATOM 0 HE2 TYR A 57 4.258 -6.554 4.995 1.00 0.00 H new ATOM 0 HH TYR A 57 6.381 -6.007 4.713 1.00 0.00 H new ATOM 811 N GLU A 58 2.421 -10.191 7.470 1.00 0.00 N ATOM 812 CA GLU A 58 2.741 -10.969 6.279 1.00 0.00 C ATOM 813 C GLU A 58 1.804 -10.611 5.128 1.00 0.00 C ATOM 814 O GLU A 58 0.680 -10.161 5.347 1.00 0.00 O ATOM 815 CB GLU A 58 2.649 -12.466 6.579 1.00 0.00 C ATOM 816 CG GLU A 58 3.914 -13.042 7.193 1.00 0.00 C ATOM 817 CD GLU A 58 3.962 -14.556 7.117 1.00 0.00 C ATOM 818 OE1 GLU A 58 4.125 -15.089 5.999 1.00 0.00 O ATOM 819 OE2 GLU A 58 3.836 -15.207 8.175 1.00 0.00 O ATOM 0 H GLU A 58 1.486 -9.783 7.469 1.00 0.00 H new ATOM 0 HA GLU A 58 3.762 -10.728 5.983 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.814 -12.642 7.257 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.428 -13.000 5.655 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.783 -12.628 6.681 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.981 -12.732 8.236 1.00 0.00 H new ATOM 826 N GLN A 59 2.277 -10.815 3.903 1.00 0.00 N ATOM 827 CA GLN A 59 1.483 -10.513 2.718 1.00 0.00 C ATOM 828 C GLN A 59 0.982 -11.793 2.058 1.00 0.00 C ATOM 829 O GLN A 59 1.746 -12.514 1.416 1.00 0.00 O ATOM 830 CB GLN A 59 2.307 -9.699 1.719 1.00 0.00 C ATOM 831 CG GLN A 59 1.541 -9.323 0.461 1.00 0.00 C ATOM 832 CD GLN A 59 2.379 -8.522 -0.516 1.00 0.00 C ATOM 833 OE1 GLN A 59 3.495 -8.108 -0.200 1.00 0.00 O ATOM 834 NE2 GLN A 59 1.845 -8.300 -1.711 1.00 0.00 N ATOM 0 H GLN A 59 3.206 -11.188 3.705 1.00 0.00 H new ATOM 0 HA GLN A 59 0.620 -9.925 3.030 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.658 -8.789 2.206 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.191 -10.271 1.438 1.00 0.00 H new ATOM 0 HG2 GLN A 59 1.187 -10.230 -0.029 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.659 -8.745 0.737 1.00 0.00 H new ATOM 0 HE21 GLN A 59 0.917 -8.662 -1.930 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.363 -7.768 -2.410 1.00 0.00 H new ATOM 843 N HIS A 60 -0.308 -12.071 2.221 1.00 0.00 N ATOM 844 CA HIS A 60 -0.912 -13.265 1.640 1.00 0.00 C ATOM 845 C HIS A 60 -0.774 -13.260 0.121 1.00 0.00 C ATOM 846 O HIS A 60 -1.214 -12.336 -0.564 1.00 0.00 O ATOM 847 CB HIS A 60 -2.388 -13.357 2.029 1.00 0.00 C ATOM 848 CG HIS A 60 -2.958 -14.735 1.896 1.00 0.00 C ATOM 849 ND1 HIS A 60 -3.715 -15.135 0.815 1.00 0.00 N ATOM 850 CD2 HIS A 60 -2.877 -15.810 2.715 1.00 0.00 C ATOM 851 CE1 HIS A 60 -4.076 -16.396 0.976 1.00 0.00 C ATOM 852 NE2 HIS A 60 -3.580 -16.829 2.120 1.00 0.00 N ATOM 0 H HIS A 60 -0.955 -11.486 2.750 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.386 -14.135 2.032 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.505 -13.022 3.060 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -2.963 -12.673 1.405 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -3.958 -14.549 0.016 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.357 -15.857 3.660 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -4.675 -16.974 0.288 1.00 0.00 H new ATOM 860 N PRO A 61 -0.147 -14.315 -0.421 1.00 0.00 N ATOM 861 CA PRO A 61 0.064 -14.455 -1.864 1.00 0.00 C ATOM 862 C PRO A 61 -1.236 -14.717 -2.617 1.00 0.00 C ATOM 863 O PRO A 61 -1.482 -14.134 -3.672 1.00 0.00 O ATOM 864 CB PRO A 61 0.997 -15.664 -1.971 1.00 0.00 C ATOM 865 CG PRO A 61 0.734 -16.455 -0.736 1.00 0.00 C ATOM 866 CD PRO A 61 0.404 -15.452 0.335 1.00 0.00 C ATOM 0 HA PRO A 61 0.470 -13.546 -2.306 1.00 0.00 H new ATOM 0 HB2 PRO A 61 0.787 -16.248 -2.867 1.00 0.00 H new ATOM 0 HB3 PRO A 61 2.041 -15.355 -2.029 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -0.091 -17.151 -0.887 1.00 0.00 H new ATOM 0 HG3 PRO A 61 1.605 -17.049 -0.460 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -0.319 -15.849 1.048 1.00 0.00 H new ATOM 0 HD3 PRO A 61 1.289 -15.166 0.904 1.00 0.00 H new ATOM 874 N GLY A 62 -2.066 -15.599 -2.068 1.00 0.00 N ATOM 875 CA GLY A 62 -3.331 -15.922 -2.701 1.00 0.00 C ATOM 876 C GLY A 62 -3.949 -14.729 -3.403 1.00 0.00 C ATOM 877 O GLY A 62 -4.245 -14.787 -4.597 1.00 0.00 O ATOM 0 H GLY A 62 -1.884 -16.096 -1.196 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -3.178 -16.725 -3.422 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.025 -16.297 -1.949 1.00 0.00 H new ATOM 881 N ASP A 63 -4.146 -13.645 -2.661 1.00 0.00 N ATOM 882 CA ASP A 63 -4.734 -12.433 -3.219 1.00 0.00 C ATOM 883 C ASP A 63 -3.652 -11.420 -3.580 1.00 0.00 C ATOM 884 O ASP A 63 -3.454 -11.098 -4.751 1.00 0.00 O ATOM 885 CB ASP A 63 -5.719 -11.814 -2.226 1.00 0.00 C ATOM 886 CG ASP A 63 -6.666 -12.839 -1.635 1.00 0.00 C ATOM 887 OD1 ASP A 63 -7.605 -13.259 -2.345 1.00 0.00 O ATOM 888 OD2 ASP A 63 -6.469 -13.222 -0.463 1.00 0.00 O ATOM 0 H ASP A 63 -3.907 -13.581 -1.671 1.00 0.00 H new ATOM 0 HA ASP A 63 -5.270 -12.705 -4.129 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -5.164 -11.330 -1.422 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -6.296 -11.037 -2.728 1.00 0.00 H new ATOM 893 N GLY A 64 -2.954 -10.920 -2.565 1.00 0.00 N ATOM 894 CA GLY A 64 -1.902 -9.948 -2.795 1.00 0.00 C ATOM 895 C GLY A 64 -2.029 -8.731 -1.900 1.00 0.00 C ATOM 896 O GLY A 64 -1.718 -7.613 -2.311 1.00 0.00 O ATOM 0 H GLY A 64 -3.099 -11.171 -1.587 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -0.934 -10.419 -2.627 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -1.926 -9.632 -3.838 1.00 0.00 H new ATOM 900 N HIS A 65 -2.491 -8.948 -0.672 1.00 0.00 N ATOM 901 CA HIS A 65 -2.660 -7.859 0.284 1.00 0.00 C ATOM 902 C HIS A 65 -1.838 -8.111 1.545 1.00 0.00 C ATOM 903 O HIS A 65 -1.244 -9.176 1.709 1.00 0.00 O ATOM 904 CB HIS A 65 -4.137 -7.697 0.647 1.00 0.00 C ATOM 905 CG HIS A 65 -4.889 -6.801 -0.288 1.00 0.00 C ATOM 906 ND1 HIS A 65 -5.358 -5.557 0.076 1.00 0.00 N ATOM 907 CD2 HIS A 65 -5.251 -6.975 -1.580 1.00 0.00 C ATOM 908 CE1 HIS A 65 -5.978 -5.004 -0.951 1.00 0.00 C ATOM 909 NE2 HIS A 65 -5.927 -5.844 -1.969 1.00 0.00 N ATOM 0 H HIS A 65 -2.755 -9.867 -0.316 1.00 0.00 H new ATOM 0 HA HIS A 65 -2.305 -6.940 -0.182 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.610 -8.679 0.655 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.212 -7.298 1.659 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -5.047 -7.841 -2.191 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -6.447 -4.031 -0.957 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.325 -5.680 -2.894 1.00 0.00 H new ATOM 917 N PHE A 66 -1.809 -7.122 2.432 1.00 0.00 N ATOM 918 CA PHE A 66 -1.058 -7.235 3.677 1.00 0.00 C ATOM 919 C PHE A 66 -2.000 -7.390 4.868 1.00 0.00 C ATOM 920 O PHE A 66 -2.902 -6.577 5.070 1.00 0.00 O ATOM 921 CB PHE A 66 -0.168 -6.007 3.874 1.00 0.00 C ATOM 922 CG PHE A 66 0.949 -5.909 2.874 1.00 0.00 C ATOM 923 CD1 PHE A 66 2.156 -6.552 3.099 1.00 0.00 C ATOM 924 CD2 PHE A 66 0.792 -5.175 1.710 1.00 0.00 C ATOM 925 CE1 PHE A 66 3.185 -6.465 2.180 1.00 0.00 C ATOM 926 CE2 PHE A 66 1.817 -5.084 0.788 1.00 0.00 C ATOM 927 CZ PHE A 66 3.016 -5.729 1.024 1.00 0.00 C ATOM 0 H PHE A 66 -2.296 -6.234 2.312 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.430 -8.124 3.614 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.782 -5.109 3.810 1.00 0.00 H new ATOM 0 HB3 PHE A 66 0.255 -6.032 4.878 1.00 0.00 H new ATOM 0 HD1 PHE A 66 2.294 -7.127 4.002 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -0.143 -4.668 1.521 1.00 0.00 H new ATOM 0 HE1 PHE A 66 4.120 -6.972 2.366 1.00 0.00 H new ATOM 0 HE2 PHE A 66 1.681 -4.509 -0.116 1.00 0.00 H new ATOM 0 HZ PHE A 66 3.819 -5.658 0.306 1.00 0.00 H new ATOM 937 N TYR A 67 -1.784 -8.440 5.652 1.00 0.00 N ATOM 938 CA TYR A 67 -2.615 -8.705 6.821 1.00 0.00 C ATOM 939 C TYR A 67 -1.756 -9.074 8.027 1.00 0.00 C ATOM 940 O TYR A 67 -0.579 -9.406 7.888 1.00 0.00 O ATOM 941 CB TYR A 67 -3.607 -9.831 6.523 1.00 0.00 C ATOM 942 CG TYR A 67 -4.386 -9.629 5.244 1.00 0.00 C ATOM 943 CD1 TYR A 67 -3.873 -10.042 4.021 1.00 0.00 C ATOM 944 CD2 TYR A 67 -5.638 -9.025 5.258 1.00 0.00 C ATOM 945 CE1 TYR A 67 -4.582 -9.858 2.850 1.00 0.00 C ATOM 946 CE2 TYR A 67 -6.355 -8.838 4.092 1.00 0.00 C ATOM 947 CZ TYR A 67 -5.822 -9.256 2.890 1.00 0.00 C ATOM 948 OH TYR A 67 -6.532 -9.072 1.726 1.00 0.00 O ATOM 0 H TYR A 67 -1.041 -9.122 5.500 1.00 0.00 H new ATOM 0 HA TYR A 67 -3.168 -7.796 7.056 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -3.065 -10.775 6.463 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -4.306 -9.917 7.355 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -2.903 -10.515 3.985 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -6.058 -8.696 6.197 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -4.167 -10.184 1.908 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -7.327 -8.368 4.121 1.00 0.00 H new ATOM 0 HH TYR A 67 -7.385 -8.635 1.929 1.00 0.00 H new ATOM 958 N CYS A 68 -2.355 -9.014 9.212 1.00 0.00 N ATOM 959 CA CYS A 68 -1.648 -9.341 10.444 1.00 0.00 C ATOM 960 C CYS A 68 -1.466 -10.850 10.582 1.00 0.00 C ATOM 961 O CYS A 68 -2.054 -11.629 9.831 1.00 0.00 O ATOM 962 CB CYS A 68 -2.410 -8.795 11.654 1.00 0.00 C ATOM 963 SG CYS A 68 -4.054 -9.541 11.895 1.00 0.00 S ATOM 0 H CYS A 68 -3.329 -8.742 9.345 1.00 0.00 H new ATOM 0 HA CYS A 68 -0.663 -8.876 10.403 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -1.813 -8.960 12.551 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -2.525 -7.717 11.541 1.00 0.00 H new ATOM 0 HG CYS A 68 -4.619 -9.017 12.942 1.00 0.00 H new ATOM 968 N LEU A 69 -0.647 -11.255 11.547 1.00 0.00 N ATOM 969 CA LEU A 69 -0.387 -12.670 11.785 1.00 0.00 C ATOM 970 C LEU A 69 -1.543 -13.317 12.541 1.00 0.00 C ATOM 971 O LEU A 69 -1.413 -14.425 13.061 1.00 0.00 O ATOM 972 CB LEU A 69 0.913 -12.845 12.572 1.00 0.00 C ATOM 973 CG LEU A 69 2.145 -12.144 11.997 1.00 0.00 C ATOM 974 CD1 LEU A 69 3.389 -12.515 12.790 1.00 0.00 C ATOM 975 CD2 LEU A 69 2.322 -12.497 10.527 1.00 0.00 C ATOM 0 H LEU A 69 -0.152 -10.623 12.177 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.288 -13.163 10.818 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.752 -12.480 13.586 1.00 0.00 H new ATOM 0 HB3 LEU A 69 1.128 -13.911 12.647 1.00 0.00 H new ATOM 0 HG LEU A 69 1.997 -11.067 12.076 1.00 0.00 H new ATOM 0 HD11 LEU A 69 4.255 -12.007 12.366 1.00 0.00 H new ATOM 0 HD12 LEU A 69 3.262 -12.211 13.829 1.00 0.00 H new ATOM 0 HD13 LEU A 69 3.542 -13.593 12.743 1.00 0.00 H new ATOM 0 HD21 LEU A 69 3.203 -11.989 10.134 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.448 -13.575 10.424 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.442 -12.180 9.968 1.00 0.00 H new ATOM 987 N GLN A 70 -2.672 -12.619 12.594 1.00 0.00 N ATOM 988 CA GLN A 70 -3.852 -13.127 13.285 1.00 0.00 C ATOM 989 C GLN A 70 -5.048 -13.195 12.342 1.00 0.00 C ATOM 990 O GLN A 70 -6.016 -13.911 12.601 1.00 0.00 O ATOM 991 CB GLN A 70 -4.185 -12.242 14.487 1.00 0.00 C ATOM 992 CG GLN A 70 -5.349 -12.757 15.318 1.00 0.00 C ATOM 993 CD GLN A 70 -4.923 -13.789 16.343 1.00 0.00 C ATOM 994 OE1 GLN A 70 -3.773 -14.229 16.357 1.00 0.00 O ATOM 995 NE2 GLN A 70 -5.850 -14.181 17.210 1.00 0.00 N ATOM 0 H GLN A 70 -2.795 -11.701 12.167 1.00 0.00 H new ATOM 0 HA GLN A 70 -3.631 -14.135 13.635 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.303 -12.161 15.123 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -4.418 -11.237 14.134 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -5.825 -11.919 15.828 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -6.097 -13.195 14.657 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -6.791 -13.790 17.162 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -5.621 -14.873 17.924 1.00 0.00 H new ATOM 1004 N HIS A 71 -4.975 -12.446 11.246 1.00 0.00 N ATOM 1005 CA HIS A 71 -6.053 -12.422 10.263 1.00 0.00 C ATOM 1006 C HIS A 71 -5.588 -13.006 8.933 1.00 0.00 C ATOM 1007 O HIS A 71 -6.402 -13.415 8.104 1.00 0.00 O ATOM 1008 CB HIS A 71 -6.553 -10.992 10.059 1.00 0.00 C ATOM 1009 CG HIS A 71 -7.512 -10.536 11.115 1.00 0.00 C ATOM 1010 ND1 HIS A 71 -7.938 -9.229 11.231 1.00 0.00 N ATOM 1011 CD2 HIS A 71 -8.128 -11.221 12.106 1.00 0.00 C ATOM 1012 CE1 HIS A 71 -8.774 -9.130 12.249 1.00 0.00 C ATOM 1013 NE2 HIS A 71 -8.907 -10.325 12.797 1.00 0.00 N ATOM 0 H HIS A 71 -4.181 -11.848 11.016 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.871 -13.034 10.642 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -5.698 -10.316 10.040 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -7.037 -10.921 9.085 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -8.026 -12.276 12.315 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -9.265 -8.226 12.578 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -9.493 -10.546 13.602 1.00 0.00 H new ATOM 1021 N LEU A 72 -4.275 -13.042 8.735 1.00 0.00 N ATOM 1022 CA LEU A 72 -3.701 -13.575 7.504 1.00 0.00 C ATOM 1023 C LEU A 72 -4.344 -14.909 7.137 1.00 0.00 C ATOM 1024 O LEU A 72 -4.234 -15.899 7.861 1.00 0.00 O ATOM 1025 CB LEU A 72 -2.189 -13.750 7.657 1.00 0.00 C ATOM 1026 CG LEU A 72 -1.418 -14.078 6.378 1.00 0.00 C ATOM 1027 CD1 LEU A 72 -1.031 -12.802 5.646 1.00 0.00 C ATOM 1028 CD2 LEU A 72 -0.183 -14.907 6.697 1.00 0.00 C ATOM 0 H LEU A 72 -3.588 -12.709 9.411 1.00 0.00 H new ATOM 0 HA LEU A 72 -3.899 -12.864 6.702 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.778 -12.833 8.080 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -2.007 -14.544 8.381 1.00 0.00 H new ATOM 0 HG LEU A 72 -2.066 -14.664 5.727 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.483 -13.055 4.738 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -1.931 -12.246 5.383 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.401 -12.189 6.291 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.353 -15.131 5.775 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.468 -14.347 7.368 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.484 -15.838 7.177 1.00 0.00 H new ATOM 1040 N PRO A 73 -5.029 -14.939 5.984 1.00 0.00 N ATOM 1041 CA PRO A 73 -5.700 -16.146 5.493 1.00 0.00 C ATOM 1042 C PRO A 73 -4.712 -17.218 5.047 1.00 0.00 C ATOM 1043 O PRO A 73 -3.499 -17.031 5.136 1.00 0.00 O ATOM 1044 CB PRO A 73 -6.513 -15.639 4.300 1.00 0.00 C ATOM 1045 CG PRO A 73 -5.789 -14.422 3.837 1.00 0.00 C ATOM 1046 CD PRO A 73 -5.200 -13.796 5.071 1.00 0.00 C ATOM 0 HA PRO A 73 -6.303 -16.620 6.267 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -6.569 -16.390 3.512 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.537 -15.404 4.590 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -5.009 -14.681 3.121 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -6.467 -13.732 3.335 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.250 -13.306 4.859 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -5.862 -13.040 5.493 1.00 0.00 H new ATOM 1054 N GLN A 74 -5.239 -18.340 4.568 1.00 0.00 N ATOM 1055 CA GLN A 74 -4.402 -19.442 4.109 1.00 0.00 C ATOM 1056 C GLN A 74 -5.106 -20.242 3.018 1.00 0.00 C ATOM 1057 O GLN A 74 -6.161 -20.834 3.250 1.00 0.00 O ATOM 1058 CB GLN A 74 -4.042 -20.359 5.279 1.00 0.00 C ATOM 1059 CG GLN A 74 -2.741 -19.981 5.970 1.00 0.00 C ATOM 1060 CD GLN A 74 -1.520 -20.300 5.130 1.00 0.00 C ATOM 1061 OE1 GLN A 74 -1.602 -21.045 4.153 1.00 0.00 O ATOM 1062 NE2 GLN A 74 -0.378 -19.736 5.507 1.00 0.00 N ATOM 0 H GLN A 74 -6.242 -18.510 4.488 1.00 0.00 H new ATOM 0 HA GLN A 74 -3.487 -19.021 3.692 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -4.851 -20.338 6.009 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -3.967 -21.384 4.917 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -2.752 -18.915 6.199 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -2.672 -20.510 6.920 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -0.356 -19.125 6.323 1.00 0.00 H new ATOM 0 HE22 GLN A 74 0.477 -19.914 4.980 1.00 0.00 H new