USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 346 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 32 CYS SG : rot 170:sc= 0.324 USER MOD Set 1.2: A 34 ASN : amide:sc= -1.23 K(o=3.1,f=-2!) USER MOD Set 1.3: A 37 CYS SG : rot 87:sc= 0.985 USER MOD Set 1.4: A 59 CYS SG : rot -59:sc= 0.611 USER MOD Set 1.5: A 62 CYS SG : rot 66:sc= 2.38 USER MOD Set 2.1: A 19 CYS SG : rot -117:sc= -0.511 USER MOD Set 2.2: A 21 CYS SG : rot 128:sc= 0.506 USER MOD Set 2.3: A 26 TYR OH : rot -84:sc= 0.386 USER MOD Set 2.4: A 29 MET CE :methyl -128:sc= -0.778 (180deg=-0.0269) USER MOD Set 2.5: A 43 HIS : no HD1:sc= -2.51 X(o=-2.7,f=-2.9) USER MOD Set 2.6: A 46 CYS SG : rot -125:sc= 0.183 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -0.0178 X(o=-0.018,f=-0.12) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0269 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -164:sc= -0.0132 (180deg=-0.165) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 180 N PRO A 16 -3.377 14.663 -3.481 1.00 0.00 N ATOM 181 CA PRO A 16 -4.348 13.684 -2.984 1.00 0.00 C ATOM 182 C PRO A 16 -3.679 12.516 -2.266 1.00 0.00 C ATOM 183 O PRO A 16 -2.534 12.169 -2.556 1.00 0.00 O ATOM 184 CB PRO A 16 -5.046 13.199 -4.257 1.00 0.00 C ATOM 185 CG PRO A 16 -4.053 13.427 -5.344 1.00 0.00 C ATOM 186 CD PRO A 16 -3.283 14.658 -4.951 1.00 0.00 C ATOM 0 HA PRO A 16 -5.025 14.119 -2.249 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.317 12.146 -4.183 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.967 13.753 -4.439 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.389 12.569 -5.452 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.550 13.568 -6.304 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.247 14.609 -5.287 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.717 15.559 -5.385 1.00 0.00 H new ATOM 194 N THR A 17 -4.401 11.913 -1.327 1.00 0.00 N ATOM 195 CA THR A 17 -3.877 10.785 -0.567 1.00 0.00 C ATOM 196 C THR A 17 -4.382 9.461 -1.130 1.00 0.00 C ATOM 197 O THR A 17 -5.501 9.378 -1.638 1.00 0.00 O ATOM 198 CB THR A 17 -4.267 10.880 0.920 1.00 0.00 C ATOM 199 OG1 THR A 17 -5.681 11.070 1.045 1.00 0.00 O ATOM 200 CG2 THR A 17 -3.534 12.027 1.599 1.00 0.00 C ATOM 0 H THR A 17 -5.351 12.187 -1.075 1.00 0.00 H new ATOM 0 HA THR A 17 -2.791 10.823 -0.653 1.00 0.00 H new ATOM 0 HB THR A 17 -3.982 9.948 1.408 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.921 11.128 1.993 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.825 12.075 2.648 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.459 11.864 1.528 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.792 12.965 1.108 1.00 0.00 H new ATOM 208 N TYR A 18 -3.552 8.428 -1.035 1.00 0.00 N ATOM 209 CA TYR A 18 -3.915 7.108 -1.536 1.00 0.00 C ATOM 210 C TYR A 18 -3.717 6.044 -0.461 1.00 0.00 C ATOM 211 O TYR A 18 -4.680 5.558 0.133 1.00 0.00 O ATOM 212 CB TYR A 18 -3.081 6.762 -2.771 1.00 0.00 C ATOM 213 CG TYR A 18 -3.222 7.762 -3.896 1.00 0.00 C ATOM 214 CD1 TYR A 18 -2.726 9.054 -3.770 1.00 0.00 C ATOM 215 CD2 TYR A 18 -3.852 7.416 -5.085 1.00 0.00 C ATOM 216 CE1 TYR A 18 -2.852 9.971 -4.794 1.00 0.00 C ATOM 217 CE2 TYR A 18 -3.981 8.327 -6.116 1.00 0.00 C ATOM 218 CZ TYR A 18 -3.480 9.603 -5.966 1.00 0.00 C ATOM 219 OH TYR A 18 -3.609 10.513 -6.990 1.00 0.00 O ATOM 0 H TYR A 18 -2.624 8.479 -0.616 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.969 7.129 -1.811 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.032 6.696 -2.484 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.375 5.777 -3.133 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.233 9.346 -2.854 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.248 6.418 -5.205 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.461 10.971 -4.678 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.472 8.041 -7.035 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.074 10.093 -7.744 1.00 0.00 H new ATOM 229 N CYS A 19 -2.461 5.687 -0.215 1.00 0.00 N ATOM 230 CA CYS A 19 -2.134 4.681 0.788 1.00 0.00 C ATOM 231 C CYS A 19 -2.729 5.051 2.144 1.00 0.00 C ATOM 232 O CYS A 19 -3.081 6.206 2.385 1.00 0.00 O ATOM 233 CB CYS A 19 -0.616 4.527 0.910 1.00 0.00 C ATOM 234 SG CYS A 19 -0.092 3.202 2.045 1.00 0.00 S ATOM 0 H CYS A 19 -1.652 6.080 -0.697 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.565 3.732 0.469 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.201 4.329 -0.078 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.192 5.472 1.251 1.00 0.00 H new ATOM 0 HG CYS A 19 0.566 3.718 3.040 1.00 0.00 H new ATOM 239 N LEU A 20 -2.838 4.063 3.025 1.00 0.00 N ATOM 240 CA LEU A 20 -3.390 4.284 4.357 1.00 0.00 C ATOM 241 C LEU A 20 -2.626 5.382 5.089 1.00 0.00 C ATOM 242 O LEU A 20 -3.190 6.103 5.913 1.00 0.00 O ATOM 243 CB LEU A 20 -3.347 2.988 5.170 1.00 0.00 C ATOM 244 CG LEU A 20 -3.972 1.760 4.509 1.00 0.00 C ATOM 245 CD1 LEU A 20 -2.939 1.018 3.675 1.00 0.00 C ATOM 246 CD2 LEU A 20 -4.575 0.838 5.559 1.00 0.00 C ATOM 0 H LEU A 20 -2.552 3.101 2.841 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.427 4.602 4.245 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.306 2.761 5.400 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.853 3.162 6.120 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.770 2.095 3.847 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.403 0.147 3.212 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.555 1.680 2.899 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.118 0.695 4.315 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.016 -0.031 5.070 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.795 0.511 6.247 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.347 1.373 6.113 1.00 0.00 H new ATOM 258 N CYS A 21 -1.339 5.506 4.780 1.00 0.00 N ATOM 259 CA CYS A 21 -0.496 6.518 5.406 1.00 0.00 C ATOM 260 C CYS A 21 -1.157 7.892 5.341 1.00 0.00 C ATOM 261 O CYS A 21 -0.787 8.806 6.079 1.00 0.00 O ATOM 262 CB CYS A 21 0.872 6.565 4.725 1.00 0.00 C ATOM 263 SG CYS A 21 1.881 5.069 4.978 1.00 0.00 S ATOM 0 H CYS A 21 -0.857 4.918 4.100 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.363 6.247 6.453 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.728 6.717 3.655 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.422 7.429 5.098 1.00 0.00 H new ATOM 0 HG CYS A 21 2.291 4.622 3.828 1.00 0.00 H new ATOM 268 N HIS A 22 -2.136 8.031 4.453 1.00 0.00 N ATOM 269 CA HIS A 22 -2.849 9.293 4.291 1.00 0.00 C ATOM 270 C HIS A 22 -1.901 10.397 3.831 1.00 0.00 C ATOM 271 O HIS A 22 -2.018 11.545 4.259 1.00 0.00 O ATOM 272 CB HIS A 22 -3.521 9.695 5.604 1.00 0.00 C ATOM 273 CG HIS A 22 -4.722 8.866 5.941 1.00 0.00 C ATOM 274 ND1 HIS A 22 -5.734 8.608 5.041 1.00 0.00 N ATOM 275 CD2 HIS A 22 -5.068 8.234 7.087 1.00 0.00 C ATOM 276 CE1 HIS A 22 -6.653 7.855 5.620 1.00 0.00 C ATOM 277 NE2 HIS A 22 -6.272 7.613 6.861 1.00 0.00 N ATOM 0 H HIS A 22 -2.454 7.285 3.834 1.00 0.00 H new ATOM 0 HA HIS A 22 -3.615 9.155 3.528 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -2.795 9.614 6.413 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -3.818 10.742 5.545 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.503 8.221 8.007 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.561 7.498 5.157 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.788 7.055 7.541 1.00 0.00 H new ATOM 286 N GLN A 23 -0.963 10.040 2.960 1.00 0.00 N ATOM 287 CA GLN A 23 0.005 11.001 2.444 1.00 0.00 C ATOM 288 C GLN A 23 -0.069 11.085 0.923 1.00 0.00 C ATOM 289 O GLN A 23 -0.674 10.233 0.272 1.00 0.00 O ATOM 290 CB GLN A 23 1.420 10.614 2.878 1.00 0.00 C ATOM 291 CG GLN A 23 1.747 11.010 4.308 1.00 0.00 C ATOM 292 CD GLN A 23 2.345 12.400 4.407 1.00 0.00 C ATOM 293 OE1 GLN A 23 3.564 12.568 4.373 1.00 0.00 O ATOM 294 NE2 GLN A 23 1.487 13.406 4.529 1.00 0.00 N ATOM 0 H GLN A 23 -0.853 9.093 2.597 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.238 11.981 2.855 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.542 9.536 2.771 1.00 0.00 H new ATOM 0 HB3 GLN A 23 2.138 11.084 2.206 1.00 0.00 H new ATOM 0 HG2 GLN A 23 0.839 10.966 4.910 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.445 10.287 4.730 1.00 0.00 H new ATOM 0 HE21 GLN A 23 0.484 13.221 4.553 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.831 14.364 4.599 1.00 0.00 H new ATOM 303 N VAL A 24 0.551 12.119 0.362 1.00 0.00 N ATOM 304 CA VAL A 24 0.557 12.314 -1.083 1.00 0.00 C ATOM 305 C VAL A 24 1.404 11.253 -1.778 1.00 0.00 C ATOM 306 O VAL A 24 2.008 10.401 -1.126 1.00 0.00 O ATOM 307 CB VAL A 24 1.091 13.709 -1.459 1.00 0.00 C ATOM 308 CG1 VAL A 24 0.452 14.778 -0.585 1.00 0.00 C ATOM 309 CG2 VAL A 24 2.607 13.748 -1.341 1.00 0.00 C ATOM 0 H VAL A 24 1.055 12.834 0.886 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.476 12.226 -1.418 1.00 0.00 H new ATOM 0 HB VAL A 24 0.825 13.914 -2.496 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.841 15.757 -0.865 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.629 14.764 -0.724 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.686 14.580 0.461 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.967 14.741 -1.610 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.898 13.522 -0.315 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.043 13.009 -2.013 1.00 0.00 H new ATOM 319 N SER A 25 1.445 11.312 -3.105 1.00 0.00 N ATOM 320 CA SER A 25 2.215 10.355 -3.889 1.00 0.00 C ATOM 321 C SER A 25 3.706 10.479 -3.587 1.00 0.00 C ATOM 322 O SER A 25 4.264 11.577 -3.602 1.00 0.00 O ATOM 323 CB SER A 25 1.967 10.570 -5.383 1.00 0.00 C ATOM 324 OG SER A 25 2.845 11.549 -5.911 1.00 0.00 O ATOM 0 H SER A 25 0.954 12.013 -3.660 1.00 0.00 H new ATOM 0 HA SER A 25 1.888 9.352 -3.614 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.104 9.629 -5.916 1.00 0.00 H new ATOM 0 HB3 SER A 25 0.934 10.880 -5.542 1.00 0.00 H new ATOM 0 HG SER A 25 2.667 11.666 -6.868 1.00 0.00 H new ATOM 330 N TYR A 26 4.344 9.347 -3.313 1.00 0.00 N ATOM 331 CA TYR A 26 5.769 9.328 -3.004 1.00 0.00 C ATOM 332 C TYR A 26 6.294 7.897 -2.943 1.00 0.00 C ATOM 333 O TYR A 26 5.526 6.947 -2.798 1.00 0.00 O ATOM 334 CB TYR A 26 6.033 10.038 -1.675 1.00 0.00 C ATOM 335 CG TYR A 26 5.644 9.220 -0.464 1.00 0.00 C ATOM 336 CD1 TYR A 26 6.355 8.078 -0.115 1.00 0.00 C ATOM 337 CD2 TYR A 26 4.566 9.588 0.331 1.00 0.00 C ATOM 338 CE1 TYR A 26 6.003 7.327 0.990 1.00 0.00 C ATOM 339 CE2 TYR A 26 4.208 8.844 1.438 1.00 0.00 C ATOM 340 CZ TYR A 26 4.929 7.714 1.763 1.00 0.00 C ATOM 341 OH TYR A 26 4.575 6.970 2.865 1.00 0.00 O ATOM 0 H TYR A 26 3.897 8.430 -3.298 1.00 0.00 H new ATOM 0 HA TYR A 26 6.295 9.855 -3.800 1.00 0.00 H new ATOM 0 HB2 TYR A 26 7.092 10.287 -1.610 1.00 0.00 H new ATOM 0 HB3 TYR A 26 5.483 10.979 -1.660 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.197 7.772 -0.718 1.00 0.00 H new ATOM 0 HD2 TYR A 26 3.998 10.471 0.079 1.00 0.00 H new ATOM 0 HE1 TYR A 26 6.566 6.442 1.247 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.368 9.145 2.046 1.00 0.00 H new ATOM 0 HH TYR A 26 3.997 6.229 2.587 1.00 0.00 H new ATOM 351 N GLY A 27 7.611 7.752 -3.054 1.00 0.00 N ATOM 352 CA GLY A 27 8.218 6.435 -3.009 1.00 0.00 C ATOM 353 C GLY A 27 7.602 5.477 -4.010 1.00 0.00 C ATOM 354 O GLY A 27 6.680 5.842 -4.740 1.00 0.00 O ATOM 0 H GLY A 27 8.268 8.523 -3.174 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.286 6.524 -3.206 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.112 6.024 -2.005 1.00 0.00 H new ATOM 358 N GLU A 28 8.112 4.250 -4.044 1.00 0.00 N ATOM 359 CA GLU A 28 7.606 3.239 -4.965 1.00 0.00 C ATOM 360 C GLU A 28 6.176 2.843 -4.607 1.00 0.00 C ATOM 361 O GLU A 28 5.863 2.597 -3.443 1.00 0.00 O ATOM 362 CB GLU A 28 8.508 2.004 -4.947 1.00 0.00 C ATOM 363 CG GLU A 28 9.831 2.206 -5.667 1.00 0.00 C ATOM 364 CD GLU A 28 10.676 3.297 -5.038 1.00 0.00 C ATOM 365 OE1 GLU A 28 11.456 2.985 -4.114 1.00 0.00 O ATOM 366 OE2 GLU A 28 10.557 4.463 -5.470 1.00 0.00 O ATOM 0 H GLU A 28 8.874 3.932 -3.445 1.00 0.00 H new ATOM 0 HA GLU A 28 7.606 3.666 -5.968 1.00 0.00 H new ATOM 0 HB2 GLU A 28 8.706 1.724 -3.912 1.00 0.00 H new ATOM 0 HB3 GLU A 28 7.977 1.170 -5.407 1.00 0.00 H new ATOM 0 HG2 GLU A 28 10.390 1.270 -5.662 1.00 0.00 H new ATOM 0 HG3 GLU A 28 9.638 2.457 -6.710 1.00 0.00 H new ATOM 373 N MET A 29 5.314 2.786 -5.616 1.00 0.00 N ATOM 374 CA MET A 29 3.918 2.419 -5.408 1.00 0.00 C ATOM 375 C MET A 29 3.459 1.408 -6.454 1.00 0.00 C ATOM 376 O MET A 29 4.149 1.172 -7.446 1.00 0.00 O ATOM 377 CB MET A 29 3.029 3.663 -5.460 1.00 0.00 C ATOM 378 CG MET A 29 3.498 4.784 -4.546 1.00 0.00 C ATOM 379 SD MET A 29 2.360 6.183 -4.522 1.00 0.00 S ATOM 380 CE MET A 29 1.087 5.566 -3.425 1.00 0.00 C ATOM 0 H MET A 29 5.557 2.989 -6.586 1.00 0.00 H new ATOM 0 HA MET A 29 3.832 1.960 -4.423 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.994 4.032 -6.485 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.011 3.384 -5.187 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.614 4.397 -3.533 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.481 5.126 -4.871 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.113 5.671 -3.903 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.273 4.514 -3.207 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.099 6.136 -2.496 1.00 0.00 H new ATOM 390 N ILE A 30 2.292 0.816 -6.226 1.00 0.00 N ATOM 391 CA ILE A 30 1.742 -0.168 -7.150 1.00 0.00 C ATOM 392 C ILE A 30 0.251 0.060 -7.374 1.00 0.00 C ATOM 393 O ILE A 30 -0.369 0.884 -6.702 1.00 0.00 O ATOM 394 CB ILE A 30 1.958 -1.604 -6.637 1.00 0.00 C ATOM 395 CG1 ILE A 30 0.997 -1.908 -5.486 1.00 0.00 C ATOM 396 CG2 ILE A 30 3.401 -1.797 -6.194 1.00 0.00 C ATOM 397 CD1 ILE A 30 1.478 -1.397 -4.146 1.00 0.00 C ATOM 0 H ILE A 30 1.709 1.000 -5.410 1.00 0.00 H new ATOM 0 HA ILE A 30 2.272 -0.044 -8.094 1.00 0.00 H new ATOM 0 HB ILE A 30 1.752 -2.299 -7.451 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.026 -1.465 -5.707 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.848 -2.986 -5.423 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.538 -2.817 -5.834 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.068 -1.617 -7.037 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.633 -1.095 -5.393 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.747 -1.648 -3.377 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.435 -1.859 -3.902 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.599 -0.315 -4.192 1.00 0.00 H new ATOM 409 N GLY A 31 -0.320 -0.677 -8.322 1.00 0.00 N ATOM 410 CA GLY A 31 -1.734 -0.541 -8.616 1.00 0.00 C ATOM 411 C GLY A 31 -2.510 -1.813 -8.336 1.00 0.00 C ATOM 412 O GLY A 31 -2.208 -2.869 -8.894 1.00 0.00 O ATOM 0 H GLY A 31 0.172 -1.366 -8.891 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.149 0.272 -8.021 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.859 -0.266 -9.663 1.00 0.00 H new ATOM 416 N CYS A 32 -3.511 -1.715 -7.468 1.00 0.00 N ATOM 417 CA CYS A 32 -4.331 -2.867 -7.112 1.00 0.00 C ATOM 418 C CYS A 32 -5.070 -3.406 -8.333 1.00 0.00 C ATOM 419 O CYS A 32 -5.664 -2.646 -9.098 1.00 0.00 O ATOM 420 CB CYS A 32 -5.334 -2.487 -6.021 1.00 0.00 C ATOM 421 SG CYS A 32 -6.206 -3.907 -5.285 1.00 0.00 S ATOM 0 H CYS A 32 -3.774 -0.849 -6.998 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.672 -3.649 -6.734 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.810 -1.948 -5.232 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.069 -1.801 -6.441 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.867 -3.514 -4.237 1.00 0.00 H new ATOM 426 N ASP A 33 -5.029 -4.722 -8.508 1.00 0.00 N ATOM 427 CA ASP A 33 -5.696 -5.364 -9.635 1.00 0.00 C ATOM 428 C ASP A 33 -7.211 -5.236 -9.515 1.00 0.00 C ATOM 429 O ASP A 33 -7.911 -5.073 -10.513 1.00 0.00 O ATOM 430 CB ASP A 33 -5.301 -6.840 -9.715 1.00 0.00 C ATOM 431 CG ASP A 33 -6.149 -7.613 -10.706 1.00 0.00 C ATOM 432 OD1 ASP A 33 -6.225 -7.191 -11.878 1.00 0.00 O ATOM 433 OD2 ASP A 33 -6.739 -8.640 -10.308 1.00 0.00 O ATOM 0 H ASP A 33 -4.541 -5.365 -7.884 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.378 -4.861 -10.548 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.252 -6.917 -10.001 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.397 -7.293 -8.728 1.00 0.00 H new ATOM 438 N ASN A 34 -7.711 -5.313 -8.286 1.00 0.00 N ATOM 439 CA ASN A 34 -9.144 -5.207 -8.035 1.00 0.00 C ATOM 440 C ASN A 34 -9.713 -3.936 -8.659 1.00 0.00 C ATOM 441 O ASN A 34 -9.318 -2.820 -8.323 1.00 0.00 O ATOM 442 CB ASN A 34 -9.422 -5.219 -6.531 1.00 0.00 C ATOM 443 CG ASN A 34 -10.814 -5.722 -6.204 1.00 0.00 C ATOM 444 OD1 ASN A 34 -11.455 -6.384 -7.021 1.00 0.00 O ATOM 445 ND2 ASN A 34 -11.290 -5.409 -5.004 1.00 0.00 N ATOM 0 H ASN A 34 -7.145 -5.448 -7.448 1.00 0.00 H new ATOM 0 HA ASN A 34 -9.633 -6.066 -8.494 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -8.685 -5.849 -6.033 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.300 -4.211 -6.134 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.222 -5.719 -4.728 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -10.724 -4.858 -4.359 1.00 0.00 H new ATOM 452 N PRO A 35 -10.663 -4.109 -9.590 1.00 0.00 N ATOM 453 CA PRO A 35 -11.307 -2.987 -10.280 1.00 0.00 C ATOM 454 C PRO A 35 -12.219 -2.186 -9.357 1.00 0.00 C ATOM 455 O PRO A 35 -12.542 -1.031 -9.638 1.00 0.00 O ATOM 456 CB PRO A 35 -12.126 -3.670 -11.379 1.00 0.00 C ATOM 457 CG PRO A 35 -12.387 -5.042 -10.860 1.00 0.00 C ATOM 458 CD PRO A 35 -11.181 -5.411 -10.040 1.00 0.00 C ATOM 0 HA PRO A 35 -10.579 -2.268 -10.656 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -13.056 -3.135 -11.570 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -11.577 -3.701 -12.320 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -13.293 -5.064 -10.254 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -12.533 -5.747 -11.678 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -11.448 -6.050 -9.198 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -10.444 -5.954 -10.631 1.00 0.00 H new ATOM 466 N ASP A 36 -12.630 -2.805 -8.256 1.00 0.00 N ATOM 467 CA ASP A 36 -13.504 -2.148 -7.290 1.00 0.00 C ATOM 468 C ASP A 36 -12.710 -1.199 -6.397 1.00 0.00 C ATOM 469 O ASP A 36 -13.172 -0.105 -6.071 1.00 0.00 O ATOM 470 CB ASP A 36 -14.227 -3.189 -6.434 1.00 0.00 C ATOM 471 CG ASP A 36 -14.884 -4.270 -7.269 1.00 0.00 C ATOM 472 OD1 ASP A 36 -15.814 -3.945 -8.036 1.00 0.00 O ATOM 473 OD2 ASP A 36 -14.467 -5.442 -7.157 1.00 0.00 O ATOM 0 H ASP A 36 -12.372 -3.761 -8.010 1.00 0.00 H new ATOM 0 HA ASP A 36 -14.243 -1.566 -7.842 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -13.516 -3.647 -5.746 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -14.984 -2.693 -5.826 1.00 0.00 H new ATOM 478 N CYS A 37 -11.515 -1.625 -6.004 1.00 0.00 N ATOM 479 CA CYS A 37 -10.657 -0.815 -5.148 1.00 0.00 C ATOM 480 C CYS A 37 -10.725 0.657 -5.546 1.00 0.00 C ATOM 481 O CYS A 37 -10.575 1.001 -6.718 1.00 0.00 O ATOM 482 CB CYS A 37 -9.211 -1.309 -5.225 1.00 0.00 C ATOM 483 SG CYS A 37 -8.224 -0.952 -3.736 1.00 0.00 S ATOM 0 H CYS A 37 -11.118 -2.528 -6.265 1.00 0.00 H new ATOM 0 HA CYS A 37 -11.013 -0.913 -4.122 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.215 -2.385 -5.396 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -8.727 -0.851 -6.087 1.00 0.00 H new ATOM 0 HG CYS A 37 -8.379 -1.911 -2.872 1.00 0.00 H new ATOM 488 N SER A 38 -10.953 1.520 -4.561 1.00 0.00 N ATOM 489 CA SER A 38 -11.045 2.954 -4.809 1.00 0.00 C ATOM 490 C SER A 38 -9.658 3.589 -4.846 1.00 0.00 C ATOM 491 O SER A 38 -9.363 4.413 -5.713 1.00 0.00 O ATOM 492 CB SER A 38 -11.896 3.626 -3.729 1.00 0.00 C ATOM 493 OG SER A 38 -13.259 3.259 -3.854 1.00 0.00 O ATOM 0 H SER A 38 -11.077 1.251 -3.585 1.00 0.00 H new ATOM 0 HA SER A 38 -11.519 3.100 -5.780 1.00 0.00 H new ATOM 0 HB2 SER A 38 -11.528 3.342 -2.743 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.799 4.709 -3.806 1.00 0.00 H new ATOM 0 HG SER A 38 -13.782 3.699 -3.152 1.00 0.00 H new ATOM 499 N ILE A 39 -8.810 3.199 -3.900 1.00 0.00 N ATOM 500 CA ILE A 39 -7.454 3.728 -3.825 1.00 0.00 C ATOM 501 C ILE A 39 -6.599 3.216 -4.979 1.00 0.00 C ATOM 502 O ILE A 39 -6.152 3.990 -5.824 1.00 0.00 O ATOM 503 CB ILE A 39 -6.776 3.354 -2.493 1.00 0.00 C ATOM 504 CG1 ILE A 39 -7.655 3.773 -1.313 1.00 0.00 C ATOM 505 CG2 ILE A 39 -5.404 4.003 -2.396 1.00 0.00 C ATOM 506 CD1 ILE A 39 -7.289 3.090 -0.014 1.00 0.00 C ATOM 0 H ILE A 39 -9.038 2.519 -3.175 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.535 4.813 -3.890 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.647 2.272 -2.459 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -7.580 4.852 -1.180 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.696 3.552 -1.549 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.938 3.729 -1.449 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.780 3.659 -3.221 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -5.510 5.087 -2.448 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -7.953 3.435 0.778 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -7.391 2.011 -0.129 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.258 3.331 0.246 1.00 0.00 H new ATOM 518 N GLU A 40 -6.377 1.905 -5.008 1.00 0.00 N ATOM 519 CA GLU A 40 -5.577 1.289 -6.060 1.00 0.00 C ATOM 520 C GLU A 40 -4.172 1.885 -6.093 1.00 0.00 C ATOM 521 O GLU A 40 -3.597 2.084 -7.163 1.00 0.00 O ATOM 522 CB GLU A 40 -6.253 1.473 -7.420 1.00 0.00 C ATOM 523 CG GLU A 40 -7.766 1.580 -7.338 1.00 0.00 C ATOM 524 CD GLU A 40 -8.457 1.045 -8.577 1.00 0.00 C ATOM 525 OE1 GLU A 40 -8.138 -0.090 -8.990 1.00 0.00 O ATOM 526 OE2 GLU A 40 -9.316 1.760 -9.133 1.00 0.00 O ATOM 0 H GLU A 40 -6.740 1.250 -4.315 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.497 0.224 -5.844 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.859 2.372 -7.894 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.991 0.633 -8.063 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.118 1.031 -6.465 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.045 2.624 -7.193 1.00 0.00 H new ATOM 533 N TRP A 41 -3.627 2.166 -4.915 1.00 0.00 N ATOM 534 CA TRP A 41 -2.290 2.739 -4.809 1.00 0.00 C ATOM 535 C TRP A 41 -1.767 2.639 -3.380 1.00 0.00 C ATOM 536 O TRP A 41 -2.396 3.129 -2.443 1.00 0.00 O ATOM 537 CB TRP A 41 -2.302 4.200 -5.259 1.00 0.00 C ATOM 538 CG TRP A 41 -2.370 4.363 -6.748 1.00 0.00 C ATOM 539 CD1 TRP A 41 -3.452 4.761 -7.480 1.00 0.00 C ATOM 540 CD2 TRP A 41 -1.313 4.128 -7.685 1.00 0.00 C ATOM 541 NE1 TRP A 41 -3.131 4.789 -8.816 1.00 0.00 N ATOM 542 CE2 TRP A 41 -1.825 4.406 -8.968 1.00 0.00 C ATOM 543 CE3 TRP A 41 0.015 3.713 -7.565 1.00 0.00 C ATOM 544 CZ2 TRP A 41 -1.053 4.279 -10.119 1.00 0.00 C ATOM 545 CZ3 TRP A 41 0.780 3.588 -8.709 1.00 0.00 C ATOM 546 CH2 TRP A 41 0.245 3.871 -9.973 1.00 0.00 C ATOM 0 H TRP A 41 -4.090 2.007 -4.020 1.00 0.00 H new ATOM 0 HA TRP A 41 -1.626 2.171 -5.460 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -3.155 4.705 -4.806 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -1.405 4.695 -4.887 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -4.418 5.016 -7.069 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -3.763 5.052 -9.572 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.437 3.494 -6.595 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -1.464 4.495 -11.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.808 3.267 -8.628 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.869 3.765 -10.848 1.00 0.00 H new ATOM 557 N PHE A 42 -0.612 2.000 -3.221 1.00 0.00 N ATOM 558 CA PHE A 42 -0.005 1.835 -1.906 1.00 0.00 C ATOM 559 C PHE A 42 1.517 1.892 -1.998 1.00 0.00 C ATOM 560 O PHE A 42 2.101 1.548 -3.027 1.00 0.00 O ATOM 561 CB PHE A 42 -0.440 0.508 -1.282 1.00 0.00 C ATOM 562 CG PHE A 42 -1.928 0.380 -1.123 1.00 0.00 C ATOM 563 CD1 PHE A 42 -2.730 0.063 -2.207 1.00 0.00 C ATOM 564 CD2 PHE A 42 -2.526 0.577 0.112 1.00 0.00 C ATOM 565 CE1 PHE A 42 -4.100 -0.056 -2.064 1.00 0.00 C ATOM 566 CE2 PHE A 42 -3.895 0.460 0.261 1.00 0.00 C ATOM 567 CZ PHE A 42 -4.683 0.144 -0.828 1.00 0.00 C ATOM 0 H PHE A 42 -0.078 1.588 -3.987 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.344 2.655 -1.272 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -0.077 -0.312 -1.902 1.00 0.00 H new ATOM 0 HB3 PHE A 42 0.032 0.403 -0.305 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.279 -0.093 -3.176 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.915 0.825 0.967 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -4.713 -0.305 -2.917 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -4.348 0.616 1.229 1.00 0.00 H new ATOM 0 HZ PHE A 42 -5.753 0.053 -0.713 1.00 0.00 H new ATOM 577 N HIS A 43 2.154 2.328 -0.916 1.00 0.00 N ATOM 578 CA HIS A 43 3.609 2.430 -0.875 1.00 0.00 C ATOM 579 C HIS A 43 4.242 1.065 -0.623 1.00 0.00 C ATOM 580 O HIS A 43 3.731 0.268 0.164 1.00 0.00 O ATOM 581 CB HIS A 43 4.041 3.414 0.213 1.00 0.00 C ATOM 582 CG HIS A 43 3.421 4.770 0.075 1.00 0.00 C ATOM 583 ND1 HIS A 43 2.652 5.350 1.062 1.00 0.00 N ATOM 584 CD2 HIS A 43 3.460 5.662 -0.942 1.00 0.00 C ATOM 585 CE1 HIS A 43 2.244 6.539 0.657 1.00 0.00 C ATOM 586 NE2 HIS A 43 2.721 6.753 -0.556 1.00 0.00 N ATOM 0 H HIS A 43 1.686 2.616 -0.057 1.00 0.00 H new ATOM 0 HA HIS A 43 3.951 2.796 -1.843 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.781 3.002 1.188 1.00 0.00 H new ATOM 0 HB3 HIS A 43 5.126 3.516 0.189 1.00 0.00 H new ATOM 0 HD2 HIS A 43 3.976 5.539 -1.882 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.625 7.221 1.222 1.00 0.00 H new ATOM 0 HE2 HIS A 43 2.566 7.592 -1.115 1.00 0.00 H new ATOM 594 N PHE A 44 5.356 0.801 -1.298 1.00 0.00 N ATOM 595 CA PHE A 44 6.058 -0.468 -1.149 1.00 0.00 C ATOM 596 C PHE A 44 6.340 -0.765 0.322 1.00 0.00 C ATOM 597 O PHE A 44 5.738 -1.661 0.912 1.00 0.00 O ATOM 598 CB PHE A 44 7.370 -0.446 -1.936 1.00 0.00 C ATOM 599 CG PHE A 44 7.203 -0.795 -3.388 1.00 0.00 C ATOM 600 CD1 PHE A 44 6.169 -0.248 -4.131 1.00 0.00 C ATOM 601 CD2 PHE A 44 8.080 -1.669 -4.009 1.00 0.00 C ATOM 602 CE1 PHE A 44 6.014 -0.568 -5.467 1.00 0.00 C ATOM 603 CE2 PHE A 44 7.929 -1.993 -5.344 1.00 0.00 C ATOM 604 CZ PHE A 44 6.895 -1.440 -6.074 1.00 0.00 C ATOM 0 H PHE A 44 5.792 1.449 -1.954 1.00 0.00 H new ATOM 0 HA PHE A 44 5.418 -1.256 -1.545 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.815 0.546 -1.858 1.00 0.00 H new ATOM 0 HB3 PHE A 44 8.070 -1.146 -1.480 1.00 0.00 H new ATOM 0 HD1 PHE A 44 5.477 0.435 -3.661 1.00 0.00 H new ATOM 0 HD2 PHE A 44 8.891 -2.102 -3.443 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.204 -0.136 -6.036 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.618 -2.678 -5.816 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.776 -1.690 -7.118 1.00 0.00 H new ATOM 614 N ALA A 45 7.260 -0.005 0.906 1.00 0.00 N ATOM 615 CA ALA A 45 7.622 -0.184 2.307 1.00 0.00 C ATOM 616 C ALA A 45 6.395 -0.509 3.153 1.00 0.00 C ATOM 617 O ALA A 45 6.487 -1.229 4.147 1.00 0.00 O ATOM 618 CB ALA A 45 8.316 1.062 2.837 1.00 0.00 C ATOM 0 H ALA A 45 7.769 0.741 0.431 1.00 0.00 H new ATOM 0 HA ALA A 45 8.311 -1.026 2.374 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.580 0.914 3.884 1.00 0.00 H new ATOM 0 HB2 ALA A 45 9.220 1.249 2.258 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.645 1.917 2.750 1.00 0.00 H new ATOM 624 N CYS A 46 5.247 0.028 2.753 1.00 0.00 N ATOM 625 CA CYS A 46 4.002 -0.204 3.474 1.00 0.00 C ATOM 626 C CYS A 46 3.423 -1.574 3.135 1.00 0.00 C ATOM 627 O CYS A 46 3.064 -2.346 4.024 1.00 0.00 O ATOM 628 CB CYS A 46 2.984 0.889 3.141 1.00 0.00 C ATOM 629 SG CYS A 46 3.430 2.538 3.774 1.00 0.00 S ATOM 0 H CYS A 46 5.154 0.627 1.933 1.00 0.00 H new ATOM 0 HA CYS A 46 4.220 -0.176 4.542 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.869 0.946 2.059 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.015 0.605 3.550 1.00 0.00 H new ATOM 0 HG CYS A 46 2.456 3.003 4.499 1.00 0.00 H new ATOM 634 N VAL A 47 3.335 -1.869 1.842 1.00 0.00 N ATOM 635 CA VAL A 47 2.801 -3.146 1.384 1.00 0.00 C ATOM 636 C VAL A 47 3.872 -4.231 1.410 1.00 0.00 C ATOM 637 O VAL A 47 3.896 -5.115 0.554 1.00 0.00 O ATOM 638 CB VAL A 47 2.231 -3.037 -0.043 1.00 0.00 C ATOM 639 CG1 VAL A 47 1.024 -2.112 -0.067 1.00 0.00 C ATOM 640 CG2 VAL A 47 3.302 -2.554 -1.009 1.00 0.00 C ATOM 0 H VAL A 47 3.627 -1.241 1.093 1.00 0.00 H new ATOM 0 HA VAL A 47 1.997 -3.416 2.069 1.00 0.00 H new ATOM 0 HB VAL A 47 1.906 -4.027 -0.362 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.635 -2.048 -1.083 1.00 0.00 H new ATOM 0 HG12 VAL A 47 0.251 -2.505 0.593 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.320 -1.119 0.272 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.882 -2.483 -2.012 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.660 -1.573 -0.695 1.00 0.00 H new ATOM 0 HG23 VAL A 47 4.133 -3.259 -1.013 1.00 0.00 H new ATOM 650 N GLY A 48 4.758 -4.157 2.398 1.00 0.00 N ATOM 651 CA GLY A 48 5.820 -5.138 2.518 1.00 0.00 C ATOM 652 C GLY A 48 6.315 -5.624 1.170 1.00 0.00 C ATOM 653 O GLY A 48 6.469 -6.826 0.953 1.00 0.00 O ATOM 0 H GLY A 48 4.759 -3.434 3.118 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.652 -4.703 3.072 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.461 -5.988 3.098 1.00 0.00 H new ATOM 657 N LEU A 49 6.565 -4.687 0.261 1.00 0.00 N ATOM 658 CA LEU A 49 7.045 -5.026 -1.074 1.00 0.00 C ATOM 659 C LEU A 49 8.459 -4.498 -1.295 1.00 0.00 C ATOM 660 O LEU A 49 8.706 -3.295 -1.203 1.00 0.00 O ATOM 661 CB LEU A 49 6.103 -4.455 -2.136 1.00 0.00 C ATOM 662 CG LEU A 49 4.955 -5.364 -2.573 1.00 0.00 C ATOM 663 CD1 LEU A 49 4.141 -4.703 -3.675 1.00 0.00 C ATOM 664 CD2 LEU A 49 5.488 -6.711 -3.038 1.00 0.00 C ATOM 0 H LEU A 49 6.443 -3.688 0.424 1.00 0.00 H new ATOM 0 HA LEU A 49 7.065 -6.112 -1.161 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.679 -3.526 -1.755 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.693 -4.199 -3.016 1.00 0.00 H new ATOM 0 HG LEU A 49 4.302 -5.530 -1.716 1.00 0.00 H new ATOM 0 HD11 LEU A 49 3.328 -5.365 -3.974 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.728 -3.763 -3.308 1.00 0.00 H new ATOM 0 HD13 LEU A 49 4.783 -4.507 -4.534 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.656 -7.345 -3.345 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.163 -6.564 -3.881 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.027 -7.191 -2.221 1.00 0.00 H new ATOM 676 N THR A 50 9.385 -5.405 -1.589 1.00 0.00 N ATOM 677 CA THR A 50 10.773 -5.031 -1.824 1.00 0.00 C ATOM 678 C THR A 50 10.998 -4.638 -3.280 1.00 0.00 C ATOM 679 O THR A 50 11.849 -3.801 -3.584 1.00 0.00 O ATOM 680 CB THR A 50 11.734 -6.180 -1.461 1.00 0.00 C ATOM 681 OG1 THR A 50 11.474 -6.632 -0.128 1.00 0.00 O ATOM 682 CG2 THR A 50 13.183 -5.731 -1.577 1.00 0.00 C ATOM 0 H THR A 50 9.198 -6.404 -1.670 1.00 0.00 H new ATOM 0 HA THR A 50 10.982 -4.175 -1.182 1.00 0.00 H new ATOM 0 HB THR A 50 11.568 -6.999 -2.161 1.00 0.00 H new ATOM 0 HG1 THR A 50 12.087 -7.363 0.095 1.00 0.00 H new ATOM 0 HG21 THR A 50 13.842 -6.559 -1.316 1.00 0.00 H new ATOM 0 HG22 THR A 50 13.385 -5.415 -2.600 1.00 0.00 H new ATOM 0 HG23 THR A 50 13.361 -4.897 -0.898 1.00 0.00 H new ATOM 690 N THR A 51 10.229 -5.246 -4.178 1.00 0.00 N ATOM 691 CA THR A 51 10.344 -4.959 -5.602 1.00 0.00 C ATOM 692 C THR A 51 8.977 -4.958 -6.275 1.00 0.00 C ATOM 693 O THR A 51 7.981 -5.372 -5.682 1.00 0.00 O ATOM 694 CB THR A 51 11.252 -5.983 -6.310 1.00 0.00 C ATOM 695 OG1 THR A 51 10.714 -7.301 -6.158 1.00 0.00 O ATOM 696 CG2 THR A 51 12.663 -5.937 -5.745 1.00 0.00 C ATOM 0 H THR A 51 9.520 -5.941 -3.944 1.00 0.00 H new ATOM 0 HA THR A 51 10.789 -3.968 -5.690 1.00 0.00 H new ATOM 0 HB THR A 51 11.294 -5.728 -7.369 1.00 0.00 H new ATOM 0 HG1 THR A 51 11.296 -7.946 -6.612 1.00 0.00 H new ATOM 0 HG21 THR A 51 13.285 -6.669 -6.260 1.00 0.00 H new ATOM 0 HG22 THR A 51 13.080 -4.940 -5.889 1.00 0.00 H new ATOM 0 HG23 THR A 51 12.636 -6.169 -4.680 1.00 0.00 H new ATOM 704 N LYS A 52 8.935 -4.490 -7.518 1.00 0.00 N ATOM 705 CA LYS A 52 7.689 -4.437 -8.275 1.00 0.00 C ATOM 706 C LYS A 52 7.281 -5.828 -8.750 1.00 0.00 C ATOM 707 O LYS A 52 7.930 -6.432 -9.605 1.00 0.00 O ATOM 708 CB LYS A 52 7.837 -3.499 -9.474 1.00 0.00 C ATOM 709 CG LYS A 52 6.511 -3.004 -10.027 1.00 0.00 C ATOM 710 CD LYS A 52 6.709 -2.131 -11.254 1.00 0.00 C ATOM 711 CE LYS A 52 5.439 -2.042 -12.086 1.00 0.00 C ATOM 712 NZ LYS A 52 5.157 -3.317 -12.804 1.00 0.00 N ATOM 0 H LYS A 52 9.750 -4.142 -8.023 1.00 0.00 H new ATOM 0 HA LYS A 52 6.909 -4.055 -7.617 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.442 -2.641 -9.181 1.00 0.00 H new ATOM 0 HB3 LYS A 52 8.380 -4.017 -10.265 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.882 -3.856 -10.284 1.00 0.00 H new ATOM 0 HG3 LYS A 52 5.984 -2.439 -9.259 1.00 0.00 H new ATOM 0 HD2 LYS A 52 7.013 -1.131 -10.945 1.00 0.00 H new ATOM 0 HD3 LYS A 52 7.517 -2.536 -11.863 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.597 -1.795 -11.439 1.00 0.00 H new ATOM 0 HE3 LYS A 52 5.534 -1.231 -12.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.460 -3.145 -13.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.036 -3.681 -13.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 4.778 -4.016 -12.134 1.00 0.00 H new ATOM 726 N PRO A 53 6.181 -6.348 -8.187 1.00 0.00 N ATOM 727 CA PRO A 53 5.661 -7.672 -8.540 1.00 0.00 C ATOM 728 C PRO A 53 5.077 -7.709 -9.948 1.00 0.00 C ATOM 729 O PRO A 53 4.274 -6.853 -10.319 1.00 0.00 O ATOM 730 CB PRO A 53 4.565 -7.912 -7.499 1.00 0.00 C ATOM 731 CG PRO A 53 4.132 -6.549 -7.084 1.00 0.00 C ATOM 732 CD PRO A 53 5.359 -5.683 -7.162 1.00 0.00 C ATOM 0 HA PRO A 53 6.443 -8.431 -8.537 1.00 0.00 H new ATOM 0 HB2 PRO A 53 3.736 -8.479 -7.921 1.00 0.00 H new ATOM 0 HB3 PRO A 53 4.943 -8.483 -6.651 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.346 -6.173 -7.739 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.726 -6.560 -6.073 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.112 -4.660 -7.447 1.00 0.00 H new ATOM 0 HD3 PRO A 53 5.876 -5.631 -6.204 1.00 0.00 H new ATOM 740 N ARG A 54 5.484 -8.706 -10.727 1.00 0.00 N ATOM 741 CA ARG A 54 5.001 -8.853 -12.094 1.00 0.00 C ATOM 742 C ARG A 54 3.605 -9.470 -12.114 1.00 0.00 C ATOM 743 O ARG A 54 3.277 -10.314 -11.282 1.00 0.00 O ATOM 744 CB ARG A 54 5.964 -9.719 -12.908 1.00 0.00 C ATOM 745 CG ARG A 54 6.014 -9.353 -14.383 1.00 0.00 C ATOM 746 CD ARG A 54 7.088 -8.314 -14.663 1.00 0.00 C ATOM 747 NE ARG A 54 6.880 -7.644 -15.944 1.00 0.00 N ATOM 748 CZ ARG A 54 6.017 -6.650 -16.122 1.00 0.00 C ATOM 749 NH1 ARG A 54 5.286 -6.212 -15.106 1.00 0.00 N ATOM 750 NH2 ARG A 54 5.885 -6.091 -17.318 1.00 0.00 N ATOM 0 H ARG A 54 6.147 -9.424 -10.434 1.00 0.00 H new ATOM 0 HA ARG A 54 4.948 -7.861 -12.542 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.965 -9.629 -12.486 1.00 0.00 H new ATOM 0 HB3 ARG A 54 5.670 -10.764 -12.811 1.00 0.00 H new ATOM 0 HG2 ARG A 54 6.209 -10.248 -14.975 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.044 -8.968 -14.697 1.00 0.00 H new ATOM 0 HD2 ARG A 54 7.093 -7.573 -13.863 1.00 0.00 H new ATOM 0 HD3 ARG A 54 8.067 -8.794 -14.660 1.00 0.00 H new ATOM 0 HE ARG A 54 7.427 -7.956 -16.746 1.00 0.00 H new ATOM 0 HH11 ARG A 54 5.386 -6.639 -14.185 1.00 0.00 H new ATOM 0 HH12 ARG A 54 4.624 -5.449 -15.246 1.00 0.00 H new ATOM 0 HH21 ARG A 54 6.446 -6.424 -18.102 1.00 0.00 H new ATOM 0 HH22 ARG A 54 5.222 -5.328 -17.454 1.00 0.00 H new ATOM 764 N GLY A 55 2.788 -9.042 -13.072 1.00 0.00 N ATOM 765 CA GLY A 55 1.437 -9.563 -13.181 1.00 0.00 C ATOM 766 C GLY A 55 0.423 -8.701 -12.456 1.00 0.00 C ATOM 767 O GLY A 55 0.361 -7.490 -12.669 1.00 0.00 O ATOM 0 H GLY A 55 3.037 -8.345 -13.774 1.00 0.00 H new ATOM 0 HA2 GLY A 55 1.162 -9.634 -14.233 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.407 -10.574 -12.774 1.00 0.00 H new ATOM 771 N LYS A 56 -0.376 -9.326 -11.598 1.00 0.00 N ATOM 772 CA LYS A 56 -1.394 -8.609 -10.838 1.00 0.00 C ATOM 773 C LYS A 56 -1.064 -8.613 -9.349 1.00 0.00 C ATOM 774 O LYS A 56 -0.404 -9.526 -8.852 1.00 0.00 O ATOM 775 CB LYS A 56 -2.769 -9.239 -11.069 1.00 0.00 C ATOM 776 CG LYS A 56 -2.827 -10.717 -10.723 1.00 0.00 C ATOM 777 CD LYS A 56 -3.871 -11.443 -11.555 1.00 0.00 C ATOM 778 CE LYS A 56 -5.223 -11.465 -10.858 1.00 0.00 C ATOM 779 NZ LYS A 56 -6.199 -12.335 -11.570 1.00 0.00 N ATOM 0 H LYS A 56 -0.338 -10.328 -11.411 1.00 0.00 H new ATOM 0 HA LYS A 56 -1.412 -7.576 -11.185 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -3.509 -8.705 -10.472 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.048 -9.108 -12.114 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -1.849 -11.169 -10.889 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -3.057 -10.835 -9.664 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -3.968 -10.955 -12.525 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.541 -12.465 -11.744 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -5.099 -11.820 -9.835 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -5.617 -10.451 -10.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -7.108 -12.324 -11.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -6.337 -11.982 -12.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -5.835 -13.309 -11.606 1.00 0.00 H new ATOM 793 N TRP A 57 -1.529 -7.589 -8.642 1.00 0.00 N ATOM 794 CA TRP A 57 -1.285 -7.476 -7.209 1.00 0.00 C ATOM 795 C TRP A 57 -2.498 -6.891 -6.494 1.00 0.00 C ATOM 796 O TRP A 57 -3.035 -5.862 -6.904 1.00 0.00 O ATOM 797 CB TRP A 57 -0.054 -6.606 -6.947 1.00 0.00 C ATOM 798 CG TRP A 57 0.127 -6.253 -5.502 1.00 0.00 C ATOM 799 CD1 TRP A 57 0.834 -6.956 -4.569 1.00 0.00 C ATOM 800 CD2 TRP A 57 -0.409 -5.111 -4.826 1.00 0.00 C ATOM 801 NE1 TRP A 57 0.770 -6.319 -3.353 1.00 0.00 N ATOM 802 CE2 TRP A 57 0.014 -5.185 -3.484 1.00 0.00 C ATOM 803 CE3 TRP A 57 -1.203 -4.031 -5.223 1.00 0.00 C ATOM 804 CZ2 TRP A 57 -0.333 -4.221 -2.540 1.00 0.00 C ATOM 805 CZ3 TRP A 57 -1.546 -3.076 -4.285 1.00 0.00 C ATOM 806 CH2 TRP A 57 -1.111 -3.176 -2.957 1.00 0.00 C ATOM 0 H TRP A 57 -2.077 -6.825 -9.038 1.00 0.00 H new ATOM 0 HA TRP A 57 -1.104 -8.477 -6.817 1.00 0.00 H new ATOM 0 HB2 TRP A 57 0.834 -7.130 -7.300 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -0.135 -5.689 -7.530 1.00 0.00 H new ATOM 0 HD1 TRP A 57 1.365 -7.877 -4.759 1.00 0.00 H new ATOM 0 HE1 TRP A 57 1.214 -6.639 -2.492 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -1.542 -3.945 -6.245 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 0.000 -4.296 -1.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -2.160 -2.238 -4.581 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -1.396 -2.413 -2.248 1.00 0.00 H new ATOM 817 N PHE A 58 -2.925 -7.553 -5.424 1.00 0.00 N ATOM 818 CA PHE A 58 -4.076 -7.098 -4.653 1.00 0.00 C ATOM 819 C PHE A 58 -3.640 -6.554 -3.295 1.00 0.00 C ATOM 820 O PHE A 58 -2.994 -7.250 -2.513 1.00 0.00 O ATOM 821 CB PHE A 58 -5.072 -8.243 -4.460 1.00 0.00 C ATOM 822 CG PHE A 58 -5.482 -8.904 -5.744 1.00 0.00 C ATOM 823 CD1 PHE A 58 -4.611 -9.748 -6.413 1.00 0.00 C ATOM 824 CD2 PHE A 58 -6.739 -8.680 -6.284 1.00 0.00 C ATOM 825 CE1 PHE A 58 -4.985 -10.359 -7.596 1.00 0.00 C ATOM 826 CE2 PHE A 58 -7.119 -9.288 -7.466 1.00 0.00 C ATOM 827 CZ PHE A 58 -6.240 -10.127 -8.123 1.00 0.00 C ATOM 0 H PHE A 58 -2.491 -8.406 -5.071 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.560 -6.295 -5.209 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.631 -8.990 -3.801 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -5.961 -7.860 -3.958 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.628 -9.931 -6.006 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -7.429 -8.023 -5.776 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -4.297 -11.016 -8.107 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -8.102 -9.107 -7.875 1.00 0.00 H new ATOM 0 HZ PHE A 58 -6.534 -10.601 -9.048 1.00 0.00 H new ATOM 837 N CYS A 59 -3.998 -5.303 -3.023 1.00 0.00 N ATOM 838 CA CYS A 59 -3.645 -4.663 -1.762 1.00 0.00 C ATOM 839 C CYS A 59 -4.076 -5.521 -0.577 1.00 0.00 C ATOM 840 O CYS A 59 -5.011 -6.317 -0.662 1.00 0.00 O ATOM 841 CB CYS A 59 -4.294 -3.281 -1.668 1.00 0.00 C ATOM 842 SG CYS A 59 -6.082 -3.321 -1.325 1.00 0.00 S ATOM 0 H CYS A 59 -4.533 -4.712 -3.660 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.561 -4.551 -1.731 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.797 -2.711 -0.883 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.126 -2.748 -2.604 1.00 0.00 H new ATOM 0 HG CYS A 59 -6.690 -3.976 -2.269 1.00 0.00 H new ATOM 847 N PRO A 60 -3.379 -5.357 0.557 1.00 0.00 N ATOM 848 CA PRO A 60 -3.672 -6.107 1.782 1.00 0.00 C ATOM 849 C PRO A 60 -4.992 -5.686 2.418 1.00 0.00 C ATOM 850 O PRO A 60 -5.329 -6.122 3.519 1.00 0.00 O ATOM 851 CB PRO A 60 -2.500 -5.756 2.702 1.00 0.00 C ATOM 852 CG PRO A 60 -2.022 -4.431 2.217 1.00 0.00 C ATOM 853 CD PRO A 60 -2.251 -4.426 0.731 1.00 0.00 C ATOM 0 HA PRO A 60 -3.777 -7.175 1.590 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -2.816 -5.706 3.744 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.712 -6.507 2.644 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.567 -3.619 2.698 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -0.967 -4.288 2.450 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -2.493 -3.428 0.365 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -1.367 -4.759 0.187 1.00 0.00 H new ATOM 861 N ARG A 61 -5.737 -4.838 1.717 1.00 0.00 N ATOM 862 CA ARG A 61 -7.021 -4.358 2.213 1.00 0.00 C ATOM 863 C ARG A 61 -8.175 -4.998 1.446 1.00 0.00 C ATOM 864 O ARG A 61 -9.311 -5.024 1.920 1.00 0.00 O ATOM 865 CB ARG A 61 -7.100 -2.835 2.097 1.00 0.00 C ATOM 866 CG ARG A 61 -6.108 -2.104 2.986 1.00 0.00 C ATOM 867 CD ARG A 61 -6.243 -0.595 2.848 1.00 0.00 C ATOM 868 NE ARG A 61 -7.326 -0.065 3.672 1.00 0.00 N ATOM 869 CZ ARG A 61 -7.662 1.220 3.706 1.00 0.00 C ATOM 870 NH1 ARG A 61 -7.004 2.100 2.965 1.00 0.00 N ATOM 871 NH2 ARG A 61 -8.660 1.626 4.481 1.00 0.00 N ATOM 0 H ARG A 61 -5.473 -4.469 0.803 1.00 0.00 H new ATOM 0 HA ARG A 61 -7.104 -4.640 3.262 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -6.925 -2.549 1.060 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -8.109 -2.512 2.351 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -6.269 -2.391 4.025 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -5.093 -2.405 2.725 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -5.305 -0.119 3.133 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -6.425 -0.341 1.804 1.00 0.00 H new ATOM 0 HE ARG A 61 -7.853 -0.717 4.253 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -6.238 1.791 2.367 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -7.264 3.086 2.993 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -9.170 0.951 5.051 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -8.917 2.613 4.506 1.00 0.00 H new ATOM 885 N CYS A 62 -7.875 -5.514 0.259 1.00 0.00 N ATOM 886 CA CYS A 62 -8.885 -6.153 -0.575 1.00 0.00 C ATOM 887 C CYS A 62 -8.846 -7.670 -0.411 1.00 0.00 C ATOM 888 O CYS A 62 -9.852 -8.294 -0.074 1.00 0.00 O ATOM 889 CB CYS A 62 -8.673 -5.783 -2.044 1.00 0.00 C ATOM 890 SG CYS A 62 -9.001 -4.032 -2.424 1.00 0.00 S ATOM 0 H CYS A 62 -6.939 -5.502 -0.147 1.00 0.00 H new ATOM 0 HA CYS A 62 -9.863 -5.795 -0.255 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -7.646 -6.018 -2.322 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -9.321 -6.405 -2.662 1.00 0.00 H new ATOM 0 HG CYS A 62 -8.124 -3.285 -1.821 1.00 0.00 H new ATOM 895 N SER A 63 -7.677 -8.255 -0.650 1.00 0.00 N ATOM 896 CA SER A 63 -7.507 -9.699 -0.533 1.00 0.00 C ATOM 897 C SER A 63 -8.170 -10.222 0.738 1.00 0.00 C ATOM 898 O SER A 63 -8.843 -11.252 0.720 1.00 0.00 O ATOM 899 CB SER A 63 -6.020 -10.060 -0.532 1.00 0.00 C ATOM 900 OG SER A 63 -5.819 -11.391 -0.088 1.00 0.00 O ATOM 0 H SER A 63 -6.834 -7.752 -0.926 1.00 0.00 H new ATOM 0 HA SER A 63 -7.987 -10.168 -1.392 1.00 0.00 H new ATOM 0 HB2 SER A 63 -5.613 -9.943 -1.537 1.00 0.00 H new ATOM 0 HB3 SER A 63 -5.476 -9.371 0.114 1.00 0.00 H new ATOM 0 HG SER A 63 -4.861 -11.598 -0.098 1.00 0.00 H new