USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 414 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 50 CYS SG : rot 80:sc= 0.196 USER MOD Set 1.2: A 53 CYS SG : rot -49:sc= -1.5 USER MOD Set 1.3: A 66 HIS : no HD1:sc= -2.41 K(o=-4.6,f=-3.3) USER MOD Set 1.4: A 70 CYS SG : rot 148:sc= -0.935 USER MOD Set 2.1: A 18 CYS SG : rot 175:sc= -0.513 USER MOD Set 2.2: A 21 CYS SG : rot -46:sc= -1.06 USER MOD Set 2.3: A 34 HIS : no HD1:sc= -1.89 K(o=-5.4,f=-7.2) USER MOD Set 2.4: A 39 HIS : no HD1:sc= -1.97 K(o=-5.4,f=-4.9) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= -1.5 X(o=-1.5,f=-1.7) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 33 MET CE :methyl -139:sc= -0.23 (180deg=-1.48) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -3.38! C(o=-3.4!,f=-8.5!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 MET CE :methyl 150:sc= -0.317 (180deg=-1.24) USER MOD Single : A 69 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 193 N TYR A 16 -17.129 3.411 3.407 1.00 0.00 N ATOM 194 CA TYR A 16 -16.162 4.067 2.536 1.00 0.00 C ATOM 195 C TYR A 16 -16.592 3.972 1.075 1.00 0.00 C ATOM 196 O TYR A 16 -16.378 2.953 0.419 1.00 0.00 O ATOM 197 CB TYR A 16 -14.777 3.442 2.713 1.00 0.00 C ATOM 198 CG TYR A 16 -14.349 3.320 4.158 1.00 0.00 C ATOM 199 CD1 TYR A 16 -14.812 2.281 4.956 1.00 0.00 C ATOM 200 CD2 TYR A 16 -13.480 4.244 4.726 1.00 0.00 C ATOM 201 CE1 TYR A 16 -14.424 2.166 6.276 1.00 0.00 C ATOM 202 CE2 TYR A 16 -13.085 4.136 6.045 1.00 0.00 C ATOM 203 CZ TYR A 16 -13.560 3.096 6.816 1.00 0.00 C ATOM 204 OH TYR A 16 -13.169 2.985 8.131 1.00 0.00 O ATOM 0 HA TYR A 16 -16.116 5.120 2.815 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -14.773 2.452 2.257 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -14.044 4.044 2.175 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -15.487 1.550 4.536 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -13.107 5.061 4.126 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.795 1.353 6.882 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.408 4.862 6.470 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.559 3.719 8.354 1.00 0.00 H new ATOM 214 N ALA A 17 -17.199 5.042 0.573 1.00 0.00 N ATOM 215 CA ALA A 17 -17.657 5.082 -0.810 1.00 0.00 C ATOM 216 C ALA A 17 -16.827 6.058 -1.636 1.00 0.00 C ATOM 217 O ALA A 17 -16.817 7.261 -1.369 1.00 0.00 O ATOM 218 CB ALA A 17 -19.130 5.459 -0.868 1.00 0.00 C ATOM 0 H ALA A 17 -17.385 5.893 1.104 1.00 0.00 H new ATOM 0 HA ALA A 17 -17.531 4.087 -1.237 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -19.458 5.485 -1.907 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -19.716 4.721 -0.321 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -19.272 6.442 -0.418 1.00 0.00 H new ATOM 224 N CYS A 18 -16.130 5.535 -2.639 1.00 0.00 N ATOM 225 CA CYS A 18 -15.295 6.360 -3.503 1.00 0.00 C ATOM 226 C CYS A 18 -16.069 7.573 -4.011 1.00 0.00 C ATOM 227 O CYS A 18 -17.279 7.504 -4.227 1.00 0.00 O ATOM 228 CB CYS A 18 -14.780 5.537 -4.686 1.00 0.00 C ATOM 229 SG CYS A 18 -13.256 6.192 -5.440 1.00 0.00 S ATOM 0 H CYS A 18 -16.127 4.542 -2.874 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.446 6.713 -2.917 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -14.598 4.516 -4.352 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -15.558 5.489 -5.448 1.00 0.00 H new ATOM 0 HG CYS A 18 -12.840 5.372 -6.359 1.00 0.00 H new ATOM 234 N SER A 19 -15.362 8.682 -4.200 1.00 0.00 N ATOM 235 CA SER A 19 -15.983 9.912 -4.679 1.00 0.00 C ATOM 236 C SER A 19 -15.946 9.981 -6.202 1.00 0.00 C ATOM 237 O SER A 19 -16.921 10.379 -6.841 1.00 0.00 O ATOM 238 CB SER A 19 -15.275 11.131 -4.084 1.00 0.00 C ATOM 239 OG SER A 19 -15.475 11.204 -2.683 1.00 0.00 O ATOM 0 H SER A 19 -14.359 8.755 -4.029 1.00 0.00 H new ATOM 0 HA SER A 19 -17.025 9.913 -4.358 1.00 0.00 H new ATOM 0 HB2 SER A 19 -14.208 11.077 -4.300 1.00 0.00 H new ATOM 0 HB3 SER A 19 -15.650 12.039 -4.556 1.00 0.00 H new ATOM 0 HG SER A 19 -15.011 11.990 -2.327 1.00 0.00 H new ATOM 245 N HIS A 20 -14.814 9.591 -6.779 1.00 0.00 N ATOM 246 CA HIS A 20 -14.648 9.608 -8.228 1.00 0.00 C ATOM 247 C HIS A 20 -15.651 8.674 -8.900 1.00 0.00 C ATOM 248 O HIS A 20 -16.248 9.018 -9.921 1.00 0.00 O ATOM 249 CB HIS A 20 -13.223 9.201 -8.605 1.00 0.00 C ATOM 250 CG HIS A 20 -12.252 10.341 -8.591 1.00 0.00 C ATOM 251 ND1 HIS A 20 -12.200 11.273 -7.576 1.00 0.00 N ATOM 252 CD2 HIS A 20 -11.291 10.696 -9.475 1.00 0.00 C ATOM 253 CE1 HIS A 20 -11.249 12.153 -7.837 1.00 0.00 C ATOM 254 NE2 HIS A 20 -10.682 11.824 -8.984 1.00 0.00 N ATOM 0 H HIS A 20 -13.998 9.259 -6.265 1.00 0.00 H new ATOM 0 HA HIS A 20 -14.832 10.624 -8.578 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -12.878 8.432 -7.913 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -13.232 8.754 -9.599 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -11.048 10.187 -10.396 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -10.981 12.997 -7.218 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -9.916 12.327 -9.432 1.00 0.00 H new ATOM 262 N CYS A 21 -15.830 7.491 -8.322 1.00 0.00 N ATOM 263 CA CYS A 21 -16.759 6.507 -8.864 1.00 0.00 C ATOM 264 C CYS A 21 -17.783 6.088 -7.813 1.00 0.00 C ATOM 265 O CYS A 21 -17.741 6.549 -6.673 1.00 0.00 O ATOM 266 CB CYS A 21 -15.997 5.279 -9.367 1.00 0.00 C ATOM 267 SG CYS A 21 -15.177 4.322 -8.052 1.00 0.00 S ATOM 0 H CYS A 21 -15.343 7.190 -7.477 1.00 0.00 H new ATOM 0 HA CYS A 21 -17.289 6.966 -9.699 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -16.691 4.627 -9.898 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -15.247 5.601 -10.089 1.00 0.00 H new ATOM 0 HG CYS A 21 -14.545 5.132 -7.256 1.00 0.00 H new ATOM 272 N ASP A 22 -18.700 5.212 -8.206 1.00 0.00 N ATOM 273 CA ASP A 22 -19.735 4.729 -7.299 1.00 0.00 C ATOM 274 C ASP A 22 -19.343 3.384 -6.694 1.00 0.00 C ATOM 275 O ASP A 22 -20.133 2.440 -6.688 1.00 0.00 O ATOM 276 CB ASP A 22 -21.070 4.602 -8.034 1.00 0.00 C ATOM 277 CG ASP A 22 -22.259 4.762 -7.108 1.00 0.00 C ATOM 278 OD1 ASP A 22 -22.541 5.907 -6.695 1.00 0.00 O ATOM 279 OD2 ASP A 22 -22.908 3.742 -6.795 1.00 0.00 O ATOM 0 H ASP A 22 -18.748 4.821 -9.147 1.00 0.00 H new ATOM 0 HA ASP A 22 -19.842 5.453 -6.491 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -21.122 5.355 -8.820 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -21.122 3.629 -8.522 1.00 0.00 H new ATOM 284 N LYS A 23 -18.117 3.303 -6.188 1.00 0.00 N ATOM 285 CA LYS A 23 -17.619 2.075 -5.581 1.00 0.00 C ATOM 286 C LYS A 23 -17.506 2.223 -4.067 1.00 0.00 C ATOM 287 O LYS A 23 -17.204 3.304 -3.559 1.00 0.00 O ATOM 288 CB LYS A 23 -16.256 1.706 -6.171 1.00 0.00 C ATOM 289 CG LYS A 23 -16.333 1.167 -7.589 1.00 0.00 C ATOM 290 CD LYS A 23 -16.457 -0.347 -7.604 1.00 0.00 C ATOM 291 CE LYS A 23 -16.211 -0.912 -8.995 1.00 0.00 C ATOM 292 NZ LYS A 23 -14.770 -1.207 -9.226 1.00 0.00 N ATOM 0 H LYS A 23 -17.450 4.074 -6.186 1.00 0.00 H new ATOM 0 HA LYS A 23 -18.330 1.278 -5.798 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -15.614 2.587 -6.160 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -15.783 0.960 -5.533 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -17.188 1.608 -8.101 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -15.442 1.465 -8.142 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -15.743 -0.779 -6.903 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -17.452 -0.635 -7.264 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -16.794 -1.824 -9.125 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -16.561 -0.201 -9.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.643 -1.590 -10.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.216 -0.332 -9.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.442 -1.905 -8.528 1.00 0.00 H new ATOM 306 N THR A 24 -17.749 1.131 -3.350 1.00 0.00 N ATOM 307 CA THR A 24 -17.674 1.139 -1.894 1.00 0.00 C ATOM 308 C THR A 24 -16.685 0.095 -1.388 1.00 0.00 C ATOM 309 O THR A 24 -16.372 -0.868 -2.088 1.00 0.00 O ATOM 310 CB THR A 24 -19.052 0.874 -1.259 1.00 0.00 C ATOM 311 OG1 THR A 24 -19.565 -0.385 -1.709 1.00 0.00 O ATOM 312 CG2 THR A 24 -20.033 1.982 -1.612 1.00 0.00 C ATOM 0 H THR A 24 -18.000 0.229 -3.754 1.00 0.00 H new ATOM 0 HA THR A 24 -17.332 2.132 -1.601 1.00 0.00 H new ATOM 0 HB THR A 24 -18.930 0.850 -0.176 1.00 0.00 H new ATOM 0 HG1 THR A 24 -20.440 -0.547 -1.299 1.00 0.00 H new ATOM 0 HG21 THR A 24 -20.999 1.773 -1.152 1.00 0.00 H new ATOM 0 HG22 THR A 24 -19.654 2.935 -1.242 1.00 0.00 H new ATOM 0 HG23 THR A 24 -20.150 2.033 -2.695 1.00 0.00 H new ATOM 320 N PHE A 25 -16.196 0.293 -0.169 1.00 0.00 N ATOM 321 CA PHE A 25 -15.241 -0.632 0.431 1.00 0.00 C ATOM 322 C PHE A 25 -15.413 -0.684 1.946 1.00 0.00 C ATOM 323 O PHE A 25 -15.892 0.269 2.561 1.00 0.00 O ATOM 324 CB PHE A 25 -13.810 -0.218 0.082 1.00 0.00 C ATOM 325 CG PHE A 25 -13.626 0.145 -1.363 1.00 0.00 C ATOM 326 CD1 PHE A 25 -14.047 1.375 -1.842 1.00 0.00 C ATOM 327 CD2 PHE A 25 -13.033 -0.745 -2.245 1.00 0.00 C ATOM 328 CE1 PHE A 25 -13.879 1.712 -3.171 1.00 0.00 C ATOM 329 CE2 PHE A 25 -12.862 -0.413 -3.575 1.00 0.00 C ATOM 330 CZ PHE A 25 -13.287 0.817 -4.040 1.00 0.00 C ATOM 0 H PHE A 25 -16.445 1.085 0.423 1.00 0.00 H new ATOM 0 HA PHE A 25 -15.433 -1.626 0.027 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -13.525 0.633 0.701 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -13.133 -1.035 0.332 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -14.512 2.079 -1.168 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -12.701 -1.709 -1.888 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -14.211 2.675 -3.530 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.396 -1.115 -4.251 1.00 0.00 H new ATOM 0 HZ PHE A 25 -13.157 1.077 -5.080 1.00 0.00 H new ATOM 340 N ARG A 26 -15.019 -1.805 2.542 1.00 0.00 N ATOM 341 CA ARG A 26 -15.130 -1.983 3.985 1.00 0.00 C ATOM 342 C ARG A 26 -14.056 -1.183 4.716 1.00 0.00 C ATOM 343 O ARG A 26 -14.361 -0.363 5.581 1.00 0.00 O ATOM 344 CB ARG A 26 -15.013 -3.465 4.348 1.00 0.00 C ATOM 345 CG ARG A 26 -15.534 -3.795 5.737 1.00 0.00 C ATOM 346 CD ARG A 26 -14.842 -5.018 6.316 1.00 0.00 C ATOM 347 NE ARG A 26 -15.681 -5.714 7.287 1.00 0.00 N ATOM 348 CZ ARG A 26 -15.202 -6.349 8.351 1.00 0.00 C ATOM 349 NH1 ARG A 26 -13.896 -6.375 8.580 1.00 0.00 N ATOM 350 NH2 ARG A 26 -16.030 -6.959 9.190 1.00 0.00 N ATOM 0 H ARG A 26 -14.620 -2.603 2.048 1.00 0.00 H new ATOM 0 HA ARG A 26 -16.108 -1.615 4.297 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -15.562 -4.055 3.614 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -13.967 -3.765 4.281 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -15.379 -2.942 6.397 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -16.609 -3.971 5.691 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -14.579 -5.702 5.509 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -13.910 -4.715 6.794 1.00 0.00 H new ATOM 0 HE ARG A 26 -16.690 -5.713 7.140 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -13.256 -5.907 7.938 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -13.531 -6.863 9.398 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -17.035 -6.941 9.018 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -15.661 -7.446 10.007 1.00 0.00 H new ATOM 364 N GLN A 27 -12.799 -1.429 4.362 1.00 0.00 N ATOM 365 CA GLN A 27 -11.680 -0.733 4.986 1.00 0.00 C ATOM 366 C GLN A 27 -11.156 0.377 4.080 1.00 0.00 C ATOM 367 O GLN A 27 -10.955 0.173 2.882 1.00 0.00 O ATOM 368 CB GLN A 27 -10.555 -1.717 5.308 1.00 0.00 C ATOM 369 CG GLN A 27 -10.775 -2.492 6.598 1.00 0.00 C ATOM 370 CD GLN A 27 -9.922 -3.742 6.680 1.00 0.00 C ATOM 371 OE1 GLN A 27 -8.699 -3.683 6.551 1.00 0.00 O ATOM 372 NE2 GLN A 27 -10.565 -4.884 6.897 1.00 0.00 N ATOM 0 H GLN A 27 -12.530 -2.105 3.647 1.00 0.00 H new ATOM 0 HA GLN A 27 -12.036 -0.284 5.913 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.453 -2.422 4.483 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.615 -1.171 5.378 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.551 -1.847 7.448 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.826 -2.768 6.677 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.580 -4.887 6.998 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.044 -5.758 6.963 1.00 0.00 H new ATOM 381 N LYS A 28 -10.937 1.553 4.659 1.00 0.00 N ATOM 382 CA LYS A 28 -10.436 2.696 3.905 1.00 0.00 C ATOM 383 C LYS A 28 -9.287 2.283 2.991 1.00 0.00 C ATOM 384 O LYS A 28 -9.210 2.718 1.842 1.00 0.00 O ATOM 385 CB LYS A 28 -9.972 3.799 4.860 1.00 0.00 C ATOM 386 CG LYS A 28 -9.326 4.980 4.156 1.00 0.00 C ATOM 387 CD LYS A 28 -10.368 5.909 3.557 1.00 0.00 C ATOM 388 CE LYS A 28 -9.727 7.152 2.958 1.00 0.00 C ATOM 389 NZ LYS A 28 -10.527 7.699 1.828 1.00 0.00 N ATOM 0 H LYS A 28 -11.099 1.739 5.649 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.249 3.077 3.287 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.827 4.153 5.436 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.262 3.377 5.571 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.708 5.533 4.863 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.664 4.618 3.369 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.929 5.380 2.786 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.082 6.201 4.327 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.621 7.914 3.730 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.723 6.910 2.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.057 8.545 1.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.607 6.981 1.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.477 7.954 2.166 1.00 0.00 H new ATOM 403 N GLN A 29 -8.398 1.442 3.509 1.00 0.00 N ATOM 404 CA GLN A 29 -7.253 0.971 2.738 1.00 0.00 C ATOM 405 C GLN A 29 -7.683 0.519 1.346 1.00 0.00 C ATOM 406 O GLN A 29 -7.022 0.821 0.352 1.00 0.00 O ATOM 407 CB GLN A 29 -6.558 -0.179 3.469 1.00 0.00 C ATOM 408 CG GLN A 29 -5.170 -0.490 2.932 1.00 0.00 C ATOM 409 CD GLN A 29 -4.570 -1.736 3.553 1.00 0.00 C ATOM 410 OE1 GLN A 29 -5.288 -2.658 3.941 1.00 0.00 O ATOM 411 NE2 GLN A 29 -3.246 -1.771 3.650 1.00 0.00 N ATOM 0 H GLN A 29 -8.448 1.073 4.459 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.553 1.800 2.631 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.482 0.068 4.528 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.177 -1.073 3.394 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.223 -0.617 1.851 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -4.513 0.359 3.122 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -2.689 -0.985 3.316 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -2.786 -2.584 4.059 1.00 0.00 H new ATOM 420 N LEU A 30 -8.794 -0.207 1.282 1.00 0.00 N ATOM 421 CA LEU A 30 -9.313 -0.701 0.012 1.00 0.00 C ATOM 422 C LEU A 30 -9.667 0.455 -0.919 1.00 0.00 C ATOM 423 O LEU A 30 -9.274 0.469 -2.086 1.00 0.00 O ATOM 424 CB LEU A 30 -10.545 -1.577 0.248 1.00 0.00 C ATOM 425 CG LEU A 30 -10.274 -3.056 0.522 1.00 0.00 C ATOM 426 CD1 LEU A 30 -9.295 -3.618 -0.498 1.00 0.00 C ATOM 427 CD2 LEU A 30 -9.743 -3.249 1.935 1.00 0.00 C ATOM 0 H LEU A 30 -9.353 -0.466 2.095 1.00 0.00 H new ATOM 0 HA LEU A 30 -8.535 -1.299 -0.462 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -11.101 -1.168 1.092 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.192 -1.503 -0.626 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.214 -3.600 0.431 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -9.114 -4.672 -0.287 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -9.714 -3.515 -1.499 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -8.355 -3.070 -0.440 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.556 -4.308 2.112 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.814 -2.692 2.054 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.478 -2.886 2.653 1.00 0.00 H new ATOM 439 N LEU A 31 -10.410 1.423 -0.394 1.00 0.00 N ATOM 440 CA LEU A 31 -10.815 2.586 -1.177 1.00 0.00 C ATOM 441 C LEU A 31 -9.622 3.490 -1.468 1.00 0.00 C ATOM 442 O LEU A 31 -9.658 4.306 -2.388 1.00 0.00 O ATOM 443 CB LEU A 31 -11.897 3.373 -0.435 1.00 0.00 C ATOM 444 CG LEU A 31 -12.244 4.745 -1.013 1.00 0.00 C ATOM 445 CD1 LEU A 31 -12.643 4.623 -2.475 1.00 0.00 C ATOM 446 CD2 LEU A 31 -13.358 5.397 -0.207 1.00 0.00 C ATOM 0 H LEU A 31 -10.744 1.426 0.570 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.218 2.232 -2.126 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -12.805 2.770 -0.412 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.577 3.507 0.598 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.359 5.378 -0.951 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -12.886 5.610 -2.869 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.815 4.199 -3.044 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.514 3.973 -2.562 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -13.592 6.373 -0.633 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.246 4.766 -0.237 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -13.035 5.520 0.827 1.00 0.00 H new ATOM 458 N ASP A 32 -8.564 3.337 -0.678 1.00 0.00 N ATOM 459 CA ASP A 32 -7.358 4.137 -0.853 1.00 0.00 C ATOM 460 C ASP A 32 -6.488 3.572 -1.971 1.00 0.00 C ATOM 461 O ASP A 32 -5.943 4.318 -2.784 1.00 0.00 O ATOM 462 CB ASP A 32 -6.561 4.189 0.452 1.00 0.00 C ATOM 463 CG ASP A 32 -5.684 5.422 0.546 1.00 0.00 C ATOM 464 OD1 ASP A 32 -6.070 6.468 -0.014 1.00 0.00 O ATOM 465 OD2 ASP A 32 -4.610 5.339 1.179 1.00 0.00 O ATOM 0 H ASP A 32 -8.518 2.666 0.089 1.00 0.00 H new ATOM 0 HA ASP A 32 -7.660 5.148 -1.127 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -7.250 4.172 1.296 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.939 3.297 0.530 1.00 0.00 H new ATOM 470 N MET A 33 -6.362 2.249 -2.006 1.00 0.00 N ATOM 471 CA MET A 33 -5.558 1.584 -3.025 1.00 0.00 C ATOM 472 C MET A 33 -6.335 1.456 -4.331 1.00 0.00 C ATOM 473 O MET A 33 -5.750 1.443 -5.415 1.00 0.00 O ATOM 474 CB MET A 33 -5.123 0.201 -2.539 1.00 0.00 C ATOM 475 CG MET A 33 -6.276 -0.773 -2.363 1.00 0.00 C ATOM 476 SD MET A 33 -6.691 -1.641 -3.888 1.00 0.00 S ATOM 477 CE MET A 33 -7.064 -3.275 -3.256 1.00 0.00 C ATOM 0 H MET A 33 -6.806 1.617 -1.340 1.00 0.00 H new ATOM 0 HA MET A 33 -4.672 2.192 -3.208 1.00 0.00 H new ATOM 0 HB2 MET A 33 -4.411 -0.217 -3.250 1.00 0.00 H new ATOM 0 HB3 MET A 33 -4.600 0.307 -1.589 1.00 0.00 H new ATOM 0 HG2 MET A 33 -6.017 -1.501 -1.594 1.00 0.00 H new ATOM 0 HG3 MET A 33 -7.153 -0.232 -2.008 1.00 0.00 H new ATOM 0 HE1 MET A 33 -6.644 -4.028 -3.923 1.00 0.00 H new ATOM 0 HE2 MET A 33 -6.630 -3.389 -2.262 1.00 0.00 H new ATOM 0 HE3 MET A 33 -8.145 -3.404 -3.197 1.00 0.00 H new ATOM 487 N HIS A 34 -7.657 1.360 -4.222 1.00 0.00 N ATOM 488 CA HIS A 34 -8.513 1.233 -5.396 1.00 0.00 C ATOM 489 C HIS A 34 -8.364 2.444 -6.311 1.00 0.00 C ATOM 490 O HIS A 34 -8.254 2.304 -7.530 1.00 0.00 O ATOM 491 CB HIS A 34 -9.974 1.076 -4.972 1.00 0.00 C ATOM 492 CG HIS A 34 -10.948 1.637 -5.962 1.00 0.00 C ATOM 493 ND1 HIS A 34 -11.592 0.864 -6.905 1.00 0.00 N ATOM 494 CD2 HIS A 34 -11.388 2.903 -6.152 1.00 0.00 C ATOM 495 CE1 HIS A 34 -12.385 1.630 -7.633 1.00 0.00 C ATOM 496 NE2 HIS A 34 -12.280 2.872 -7.195 1.00 0.00 N ATOM 0 H HIS A 34 -8.158 1.368 -3.333 1.00 0.00 H new ATOM 0 HA HIS A 34 -8.204 0.344 -5.946 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -10.189 0.018 -4.823 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -10.120 1.569 -4.011 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -11.092 3.775 -5.588 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -13.012 1.298 -8.447 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -12.781 3.677 -7.571 1.00 0.00 H new ATOM 504 N PHE A 35 -8.362 3.633 -5.717 1.00 0.00 N ATOM 505 CA PHE A 35 -8.228 4.869 -6.479 1.00 0.00 C ATOM 506 C PHE A 35 -6.889 4.915 -7.209 1.00 0.00 C ATOM 507 O PHE A 35 -6.838 5.079 -8.428 1.00 0.00 O ATOM 508 CB PHE A 35 -8.360 6.080 -5.554 1.00 0.00 C ATOM 509 CG PHE A 35 -8.342 7.394 -6.282 1.00 0.00 C ATOM 510 CD1 PHE A 35 -7.185 7.844 -6.897 1.00 0.00 C ATOM 511 CD2 PHE A 35 -9.481 8.179 -6.350 1.00 0.00 C ATOM 512 CE1 PHE A 35 -7.165 9.053 -7.566 1.00 0.00 C ATOM 513 CE2 PHE A 35 -9.468 9.389 -7.018 1.00 0.00 C ATOM 514 CZ PHE A 35 -8.308 9.826 -7.628 1.00 0.00 C ATOM 0 H PHE A 35 -8.452 3.767 -4.710 1.00 0.00 H new ATOM 0 HA PHE A 35 -9.027 4.898 -7.220 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -9.290 5.998 -4.991 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.546 6.064 -4.829 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.289 7.243 -6.853 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -10.390 7.842 -5.875 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.256 9.393 -8.040 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -10.363 9.992 -7.063 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.295 10.770 -8.152 1.00 0.00 H new ATOM 524 N LYS A 36 -5.805 4.770 -6.454 1.00 0.00 N ATOM 525 CA LYS A 36 -4.464 4.795 -7.026 1.00 0.00 C ATOM 526 C LYS A 36 -4.242 3.596 -7.942 1.00 0.00 C ATOM 527 O LYS A 36 -3.211 3.494 -8.608 1.00 0.00 O ATOM 528 CB LYS A 36 -3.413 4.802 -5.914 1.00 0.00 C ATOM 529 CG LYS A 36 -3.117 6.188 -5.366 1.00 0.00 C ATOM 530 CD LYS A 36 -2.311 7.017 -6.351 1.00 0.00 C ATOM 531 CE LYS A 36 -0.853 6.585 -6.381 1.00 0.00 C ATOM 532 NZ LYS A 36 -0.061 7.231 -5.298 1.00 0.00 N ATOM 0 H LYS A 36 -5.829 4.634 -5.443 1.00 0.00 H new ATOM 0 HA LYS A 36 -4.365 5.705 -7.617 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.754 4.163 -5.099 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -2.490 4.366 -6.295 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -4.053 6.698 -5.140 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.568 6.100 -4.429 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.741 6.919 -7.348 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.374 8.071 -6.079 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.793 5.502 -6.278 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.419 6.838 -7.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.927 6.911 -5.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.097 8.264 -5.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -0.459 6.970 -4.374 1.00 0.00 H new ATOM 546 N ARG A 37 -5.215 2.691 -7.972 1.00 0.00 N ATOM 547 CA ARG A 37 -5.125 1.499 -8.807 1.00 0.00 C ATOM 548 C ARG A 37 -5.868 1.701 -10.124 1.00 0.00 C ATOM 549 O ARG A 37 -5.268 1.671 -11.199 1.00 0.00 O ATOM 550 CB ARG A 37 -5.695 0.288 -8.067 1.00 0.00 C ATOM 551 CG ARG A 37 -5.581 -1.012 -8.848 1.00 0.00 C ATOM 552 CD ARG A 37 -6.709 -1.970 -8.501 1.00 0.00 C ATOM 553 NE ARG A 37 -6.438 -3.327 -8.969 1.00 0.00 N ATOM 554 CZ ARG A 37 -6.583 -3.711 -10.232 1.00 0.00 C ATOM 555 NH1 ARG A 37 -6.995 -2.846 -11.149 1.00 0.00 N ATOM 556 NH2 ARG A 37 -6.316 -4.963 -10.581 1.00 0.00 N ATOM 0 H ARG A 37 -6.075 2.761 -7.428 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.073 1.319 -9.028 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.176 0.177 -7.115 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.744 0.474 -7.838 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -5.599 -0.799 -9.917 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -4.622 -1.484 -8.633 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -6.855 -1.982 -7.421 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -7.638 -1.612 -8.945 1.00 0.00 H new ATOM 0 HE ARG A 37 -6.120 -4.017 -8.289 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -7.201 -1.883 -10.885 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -7.105 -3.144 -12.118 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -5.999 -5.632 -9.879 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -6.428 -5.257 -11.551 1.00 0.00 H new ATOM 570 N TYR A 38 -7.178 1.905 -10.033 1.00 0.00 N ATOM 571 CA TYR A 38 -8.004 2.108 -11.217 1.00 0.00 C ATOM 572 C TYR A 38 -7.782 3.499 -11.804 1.00 0.00 C ATOM 573 O TYR A 38 -7.248 3.643 -12.904 1.00 0.00 O ATOM 574 CB TYR A 38 -9.482 1.919 -10.872 1.00 0.00 C ATOM 575 CG TYR A 38 -9.897 0.469 -10.764 1.00 0.00 C ATOM 576 CD1 TYR A 38 -9.450 -0.326 -9.716 1.00 0.00 C ATOM 577 CD2 TYR A 38 -10.736 -0.106 -11.710 1.00 0.00 C ATOM 578 CE1 TYR A 38 -9.826 -1.651 -9.613 1.00 0.00 C ATOM 579 CE2 TYR A 38 -11.118 -1.430 -11.615 1.00 0.00 C ATOM 580 CZ TYR A 38 -10.661 -2.199 -10.565 1.00 0.00 C ATOM 581 OH TYR A 38 -11.038 -3.518 -10.468 1.00 0.00 O ATOM 0 H TYR A 38 -7.690 1.934 -9.151 1.00 0.00 H new ATOM 0 HA TYR A 38 -7.714 1.368 -11.962 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.693 2.420 -9.927 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -10.090 2.407 -11.634 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -8.797 0.100 -8.969 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -11.096 0.492 -12.534 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -9.468 -2.255 -8.792 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -11.771 -1.861 -12.359 1.00 0.00 H new ATOM 0 HH TYR A 38 -11.628 -3.746 -11.217 1.00 0.00 H new ATOM 591 N HIS A 39 -8.194 4.521 -11.061 1.00 0.00 N ATOM 592 CA HIS A 39 -8.040 5.901 -11.506 1.00 0.00 C ATOM 593 C HIS A 39 -6.581 6.207 -11.831 1.00 0.00 C ATOM 594 O HIS A 39 -6.285 7.110 -12.613 1.00 0.00 O ATOM 595 CB HIS A 39 -8.548 6.865 -10.433 1.00 0.00 C ATOM 596 CG HIS A 39 -9.994 6.672 -10.091 1.00 0.00 C ATOM 597 ND1 HIS A 39 -10.998 6.676 -11.036 1.00 0.00 N ATOM 598 CD2 HIS A 39 -10.601 6.465 -8.899 1.00 0.00 C ATOM 599 CE1 HIS A 39 -12.161 6.483 -10.440 1.00 0.00 C ATOM 600 NE2 HIS A 39 -11.948 6.352 -9.143 1.00 0.00 N ATOM 0 H HIS A 39 -8.637 4.419 -10.148 1.00 0.00 H new ATOM 0 HA HIS A 39 -8.632 6.033 -12.412 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.950 6.739 -9.531 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -8.397 7.889 -10.775 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -10.117 6.401 -7.936 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -13.123 6.440 -10.930 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -12.667 6.193 -8.437 1.00 0.00 H new ATOM 608 N ASP A 40 -5.673 5.450 -11.224 1.00 0.00 N ATOM 609 CA ASP A 40 -4.245 5.640 -11.450 1.00 0.00 C ATOM 610 C ASP A 40 -3.568 4.316 -11.791 1.00 0.00 C ATOM 611 O ASP A 40 -3.522 3.388 -10.983 1.00 0.00 O ATOM 612 CB ASP A 40 -3.590 6.259 -10.214 1.00 0.00 C ATOM 613 CG ASP A 40 -2.405 7.136 -10.564 1.00 0.00 C ATOM 614 OD1 ASP A 40 -2.377 7.672 -11.692 1.00 0.00 O ATOM 615 OD2 ASP A 40 -1.506 7.288 -9.711 1.00 0.00 O ATOM 0 H ASP A 40 -5.901 4.699 -10.572 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.122 6.318 -12.295 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.329 6.851 -9.673 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.264 5.464 -9.543 1.00 0.00 H new ATOM 620 N PRO A 41 -3.030 4.225 -13.016 1.00 0.00 N ATOM 621 CA PRO A 41 -2.346 3.019 -13.492 1.00 0.00 C ATOM 622 C PRO A 41 -1.015 2.789 -12.784 1.00 0.00 C ATOM 623 O PRO A 41 -0.282 1.856 -13.109 1.00 0.00 O ATOM 624 CB PRO A 41 -2.119 3.304 -14.979 1.00 0.00 C ATOM 625 CG PRO A 41 -2.095 4.790 -15.080 1.00 0.00 C ATOM 626 CD PRO A 41 -3.048 5.292 -14.031 1.00 0.00 C ATOM 0 HA PRO A 41 -2.928 2.118 -13.301 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.183 2.868 -15.327 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.915 2.878 -15.590 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.090 5.176 -14.911 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.400 5.119 -16.074 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.723 6.246 -13.617 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.048 5.444 -14.436 1.00 0.00 H new ATOM 634 N ASN A 42 -0.711 3.646 -11.814 1.00 0.00 N ATOM 635 CA ASN A 42 0.533 3.535 -11.060 1.00 0.00 C ATOM 636 C ASN A 42 0.479 2.357 -10.092 1.00 0.00 C ATOM 637 O ASN A 42 1.243 1.400 -10.220 1.00 0.00 O ATOM 638 CB ASN A 42 0.803 4.830 -10.290 1.00 0.00 C ATOM 639 CG ASN A 42 0.992 6.020 -11.210 1.00 0.00 C ATOM 640 OD1 ASN A 42 0.060 6.787 -11.451 1.00 0.00 O ATOM 641 ND2 ASN A 42 2.204 6.180 -11.729 1.00 0.00 N ATOM 0 H ASN A 42 -1.308 4.424 -11.532 1.00 0.00 H new ATOM 0 HA ASN A 42 1.344 3.364 -11.768 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -0.028 5.026 -9.612 1.00 0.00 H new ATOM 0 HB3 ASN A 42 1.694 4.705 -9.675 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.391 6.963 -12.355 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.947 5.520 -11.502 1.00 0.00 H new ATOM 708 N ALA A 47 -1.365 -9.927 -7.809 1.00 0.00 N ATOM 709 CA ALA A 47 -2.361 -10.988 -7.903 1.00 0.00 C ATOM 710 C ALA A 47 -1.801 -12.203 -8.635 1.00 0.00 C ATOM 711 O ALA A 47 -1.602 -12.170 -9.850 1.00 0.00 O ATOM 712 CB ALA A 47 -3.611 -10.477 -8.602 1.00 0.00 C ATOM 0 HA ALA A 47 -2.625 -11.297 -6.891 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.346 -11.279 -8.665 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.030 -9.645 -8.036 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.354 -10.140 -9.606 1.00 0.00 H new ATOM 718 N PHE A 48 -1.549 -13.273 -7.889 1.00 0.00 N ATOM 719 CA PHE A 48 -1.011 -14.499 -8.468 1.00 0.00 C ATOM 720 C PHE A 48 -1.904 -15.692 -8.142 1.00 0.00 C ATOM 721 O PHE A 48 -2.387 -15.833 -7.018 1.00 0.00 O ATOM 722 CB PHE A 48 0.407 -14.752 -7.951 1.00 0.00 C ATOM 723 CG PHE A 48 1.377 -13.661 -8.302 1.00 0.00 C ATOM 724 CD1 PHE A 48 1.350 -12.450 -7.629 1.00 0.00 C ATOM 725 CD2 PHE A 48 2.316 -13.846 -9.304 1.00 0.00 C ATOM 726 CE1 PHE A 48 2.241 -11.443 -7.951 1.00 0.00 C ATOM 727 CE2 PHE A 48 3.210 -12.843 -9.629 1.00 0.00 C ATOM 728 CZ PHE A 48 3.173 -11.641 -8.951 1.00 0.00 C ATOM 0 H PHE A 48 -1.708 -13.316 -6.882 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.979 -14.377 -9.551 1.00 0.00 H new ATOM 0 HB2 PHE A 48 0.375 -14.864 -6.867 1.00 0.00 H new ATOM 0 HB3 PHE A 48 0.771 -15.695 -8.358 1.00 0.00 H new ATOM 0 HD1 PHE A 48 0.625 -12.291 -6.844 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.350 -14.785 -9.837 1.00 0.00 H new ATOM 0 HE1 PHE A 48 2.208 -10.502 -7.421 1.00 0.00 H new ATOM 0 HE2 PHE A 48 3.937 -13.000 -10.413 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.872 -10.857 -9.202 1.00 0.00 H new ATOM 738 N VAL A 49 -2.121 -16.550 -9.134 1.00 0.00 N ATOM 739 CA VAL A 49 -2.955 -17.732 -8.954 1.00 0.00 C ATOM 740 C VAL A 49 -2.171 -19.007 -9.242 1.00 0.00 C ATOM 741 O VAL A 49 -1.359 -19.055 -10.167 1.00 0.00 O ATOM 742 CB VAL A 49 -4.195 -17.688 -9.867 1.00 0.00 C ATOM 743 CG1 VAL A 49 -4.776 -19.082 -10.047 1.00 0.00 C ATOM 744 CG2 VAL A 49 -5.239 -16.736 -9.301 1.00 0.00 C ATOM 0 H VAL A 49 -1.731 -16.448 -10.071 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.279 -17.735 -7.913 1.00 0.00 H new ATOM 0 HB VAL A 49 -3.891 -17.318 -10.846 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.651 -19.031 -10.695 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -4.027 -19.733 -10.499 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -5.066 -19.483 -9.076 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.108 -16.717 -9.958 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.541 -17.075 -8.310 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.817 -15.734 -9.229 1.00 0.00 H new ATOM 754 N CYS A 50 -2.420 -20.041 -8.445 1.00 0.00 N ATOM 755 CA CYS A 50 -1.737 -21.319 -8.613 1.00 0.00 C ATOM 756 C CYS A 50 -2.179 -22.005 -9.903 1.00 0.00 C ATOM 757 O CYS A 50 -3.346 -21.934 -10.288 1.00 0.00 O ATOM 758 CB CYS A 50 -2.015 -22.230 -7.416 1.00 0.00 C ATOM 759 SG CYS A 50 -0.811 -23.582 -7.217 1.00 0.00 S ATOM 0 H CYS A 50 -3.090 -20.019 -7.676 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.666 -21.126 -8.673 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.022 -21.627 -6.508 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -3.012 -22.658 -7.522 1.00 0.00 H new ATOM 0 HG CYS A 50 0.263 -23.126 -6.645 1.00 0.00 H new ATOM 764 N SER A 51 -1.237 -22.670 -10.565 1.00 0.00 N ATOM 765 CA SER A 51 -1.528 -23.367 -11.812 1.00 0.00 C ATOM 766 C SER A 51 -1.762 -24.854 -11.563 1.00 0.00 C ATOM 767 O SER A 51 -2.161 -25.592 -12.463 1.00 0.00 O ATOM 768 CB SER A 51 -0.379 -23.179 -12.805 1.00 0.00 C ATOM 769 OG SER A 51 -0.572 -22.019 -13.595 1.00 0.00 O ATOM 0 H SER A 51 -0.267 -22.741 -10.259 1.00 0.00 H new ATOM 0 HA SER A 51 -2.438 -22.940 -12.234 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.564 -23.102 -12.264 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.305 -24.054 -13.451 1.00 0.00 H new ATOM 0 HG SER A 51 0.176 -21.921 -14.220 1.00 0.00 H new ATOM 775 N LYS A 52 -1.509 -25.287 -10.332 1.00 0.00 N ATOM 776 CA LYS A 52 -1.692 -26.685 -9.960 1.00 0.00 C ATOM 777 C LYS A 52 -3.121 -26.941 -9.492 1.00 0.00 C ATOM 778 O LYS A 52 -3.811 -27.814 -10.020 1.00 0.00 O ATOM 779 CB LYS A 52 -0.706 -27.074 -8.857 1.00 0.00 C ATOM 780 CG LYS A 52 0.750 -26.926 -9.262 1.00 0.00 C ATOM 781 CD LYS A 52 1.678 -27.609 -8.272 1.00 0.00 C ATOM 782 CE LYS A 52 3.035 -27.903 -8.891 1.00 0.00 C ATOM 783 NZ LYS A 52 3.037 -29.193 -9.636 1.00 0.00 N ATOM 0 H LYS A 52 -1.177 -24.689 -9.575 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.502 -27.297 -10.842 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.894 -26.457 -7.979 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.890 -28.108 -8.565 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.898 -27.353 -10.254 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.004 -25.868 -9.329 1.00 0.00 H new ATOM 0 HD2 LYS A 52 1.807 -26.974 -7.395 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.225 -28.539 -7.929 1.00 0.00 H new ATOM 0 HE2 LYS A 52 3.309 -27.093 -9.567 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.792 -27.935 -8.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.980 -29.357 -10.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.800 -29.970 -8.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.332 -29.154 -10.400 1.00 0.00 H new ATOM 797 N CYS A 53 -3.561 -26.173 -8.501 1.00 0.00 N ATOM 798 CA CYS A 53 -4.908 -26.316 -7.962 1.00 0.00 C ATOM 799 C CYS A 53 -5.813 -25.189 -8.455 1.00 0.00 C ATOM 800 O CYS A 53 -6.940 -25.428 -8.885 1.00 0.00 O ATOM 801 CB CYS A 53 -4.871 -26.323 -6.433 1.00 0.00 C ATOM 802 SG CYS A 53 -4.234 -24.782 -5.698 1.00 0.00 S ATOM 0 H CYS A 53 -3.004 -25.445 -8.055 1.00 0.00 H new ATOM 0 HA CYS A 53 -5.314 -27.265 -8.313 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.878 -26.503 -6.057 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.252 -27.156 -6.099 1.00 0.00 H new ATOM 0 HG CYS A 53 -3.115 -24.456 -6.274 1.00 0.00 H new ATOM 807 N GLY A 54 -5.308 -23.961 -8.388 1.00 0.00 N ATOM 808 CA GLY A 54 -6.083 -22.816 -8.830 1.00 0.00 C ATOM 809 C GLY A 54 -6.455 -21.892 -7.688 1.00 0.00 C ATOM 810 O GLY A 54 -7.545 -21.319 -7.672 1.00 0.00 O ATOM 0 H GLY A 54 -4.377 -23.739 -8.036 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.511 -22.259 -9.572 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.991 -23.164 -9.322 1.00 0.00 H new ATOM 814 N LYS A 55 -5.548 -21.745 -6.728 1.00 0.00 N ATOM 815 CA LYS A 55 -5.785 -20.884 -5.576 1.00 0.00 C ATOM 816 C LYS A 55 -5.270 -19.472 -5.836 1.00 0.00 C ATOM 817 O LYS A 55 -4.612 -19.216 -6.845 1.00 0.00 O ATOM 818 CB LYS A 55 -5.108 -21.464 -4.332 1.00 0.00 C ATOM 819 CG LYS A 55 -5.934 -22.527 -3.629 1.00 0.00 C ATOM 820 CD LYS A 55 -5.072 -23.404 -2.737 1.00 0.00 C ATOM 821 CE LYS A 55 -5.809 -24.667 -2.318 1.00 0.00 C ATOM 822 NZ LYS A 55 -4.897 -25.654 -1.676 1.00 0.00 N ATOM 0 H LYS A 55 -4.641 -22.212 -6.725 1.00 0.00 H new ATOM 0 HA LYS A 55 -6.861 -20.834 -5.407 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -4.147 -21.893 -4.618 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -4.900 -20.655 -3.631 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -6.710 -22.049 -3.031 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -6.439 -23.146 -4.371 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -4.157 -23.673 -3.265 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.776 -22.843 -1.851 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -6.609 -24.408 -1.625 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -6.278 -25.120 -3.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -5.437 -26.500 -1.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -4.148 -25.921 -2.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -4.469 -25.231 -0.828 1.00 0.00 H new ATOM 836 N THR A 56 -5.573 -18.558 -4.920 1.00 0.00 N ATOM 837 CA THR A 56 -5.140 -17.173 -5.050 1.00 0.00 C ATOM 838 C THR A 56 -4.107 -16.816 -3.987 1.00 0.00 C ATOM 839 O THR A 56 -4.239 -17.202 -2.825 1.00 0.00 O ATOM 840 CB THR A 56 -6.330 -16.200 -4.940 1.00 0.00 C ATOM 841 OG1 THR A 56 -7.248 -16.660 -3.942 1.00 0.00 O ATOM 842 CG2 THR A 56 -7.048 -16.070 -6.275 1.00 0.00 C ATOM 0 H THR A 56 -6.117 -18.752 -4.079 1.00 0.00 H new ATOM 0 HA THR A 56 -4.689 -17.075 -6.037 1.00 0.00 H new ATOM 0 HB THR A 56 -5.945 -15.221 -4.656 1.00 0.00 H new ATOM 0 HG1 THR A 56 -8.000 -16.035 -3.877 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.884 -15.378 -6.173 1.00 0.00 H new ATOM 0 HG22 THR A 56 -6.354 -15.692 -7.026 1.00 0.00 H new ATOM 0 HG23 THR A 56 -7.421 -17.046 -6.584 1.00 0.00 H new ATOM 850 N PHE A 57 -3.079 -16.078 -4.392 1.00 0.00 N ATOM 851 CA PHE A 57 -2.023 -15.670 -3.473 1.00 0.00 C ATOM 852 C PHE A 57 -1.661 -14.202 -3.678 1.00 0.00 C ATOM 853 O PHE A 57 -1.221 -13.803 -4.757 1.00 0.00 O ATOM 854 CB PHE A 57 -0.783 -16.544 -3.668 1.00 0.00 C ATOM 855 CG PHE A 57 -0.976 -17.966 -3.223 1.00 0.00 C ATOM 856 CD1 PHE A 57 -1.763 -18.835 -3.961 1.00 0.00 C ATOM 857 CD2 PHE A 57 -0.370 -18.433 -2.068 1.00 0.00 C ATOM 858 CE1 PHE A 57 -1.943 -20.144 -3.555 1.00 0.00 C ATOM 859 CE2 PHE A 57 -0.546 -19.741 -1.657 1.00 0.00 C ATOM 860 CZ PHE A 57 -1.334 -20.597 -2.401 1.00 0.00 C ATOM 0 H PHE A 57 -2.955 -15.750 -5.350 1.00 0.00 H new ATOM 0 HA PHE A 57 -2.392 -15.797 -2.455 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -0.505 -16.536 -4.722 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.049 -16.108 -3.115 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -2.241 -18.486 -4.864 1.00 0.00 H new ATOM 0 HD2 PHE A 57 0.247 -17.768 -1.482 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -2.559 -20.812 -4.139 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -0.068 -20.093 -0.755 1.00 0.00 H new ATOM 0 HZ PHE A 57 -1.474 -21.619 -2.081 1.00 0.00 H new ATOM 870 N THR A 58 -1.851 -13.400 -2.634 1.00 0.00 N ATOM 871 CA THR A 58 -1.547 -11.976 -2.699 1.00 0.00 C ATOM 872 C THR A 58 -0.101 -11.741 -3.121 1.00 0.00 C ATOM 873 O THR A 58 0.199 -10.786 -3.837 1.00 0.00 O ATOM 874 CB THR A 58 -1.792 -11.287 -1.343 1.00 0.00 C ATOM 875 OG1 THR A 58 -1.068 -11.966 -0.311 1.00 0.00 O ATOM 876 CG2 THR A 58 -3.275 -11.273 -1.004 1.00 0.00 C ATOM 0 H THR A 58 -2.214 -13.713 -1.734 1.00 0.00 H new ATOM 0 HA THR A 58 -2.215 -11.544 -3.444 1.00 0.00 H new ATOM 0 HB THR A 58 -1.442 -10.257 -1.415 1.00 0.00 H new ATOM 0 HG1 THR A 58 -1.227 -11.521 0.547 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.424 -10.782 -0.042 1.00 0.00 H new ATOM 0 HG22 THR A 58 -3.820 -10.731 -1.777 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.645 -12.297 -0.950 1.00 0.00 H new ATOM 884 N ARG A 59 0.791 -12.618 -2.673 1.00 0.00 N ATOM 885 CA ARG A 59 2.207 -12.505 -3.005 1.00 0.00 C ATOM 886 C ARG A 59 2.634 -13.624 -3.951 1.00 0.00 C ATOM 887 O ARG A 59 2.069 -14.717 -3.931 1.00 0.00 O ATOM 888 CB ARG A 59 3.055 -12.546 -1.733 1.00 0.00 C ATOM 889 CG ARG A 59 2.750 -11.418 -0.761 1.00 0.00 C ATOM 890 CD ARG A 59 3.650 -11.480 0.464 1.00 0.00 C ATOM 891 NE ARG A 59 3.399 -10.373 1.383 1.00 0.00 N ATOM 892 CZ ARG A 59 2.285 -10.248 2.096 1.00 0.00 C ATOM 893 NH1 ARG A 59 1.324 -11.156 1.996 1.00 0.00 N ATOM 894 NH2 ARG A 59 2.130 -9.213 2.911 1.00 0.00 N ATOM 0 H ARG A 59 0.559 -13.414 -2.079 1.00 0.00 H new ATOM 0 HA ARG A 59 2.363 -11.550 -3.506 1.00 0.00 H new ATOM 0 HB2 ARG A 59 2.895 -13.500 -1.231 1.00 0.00 H new ATOM 0 HB3 ARG A 59 4.109 -12.503 -2.008 1.00 0.00 H new ATOM 0 HG2 ARG A 59 2.881 -10.459 -1.262 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.707 -11.476 -0.451 1.00 0.00 H new ATOM 0 HD2 ARG A 59 3.491 -12.425 0.983 1.00 0.00 H new ATOM 0 HD3 ARG A 59 4.693 -11.460 0.149 1.00 0.00 H new ATOM 0 HE ARG A 59 4.118 -9.657 1.483 1.00 0.00 H new ATOM 0 HH11 ARG A 59 1.439 -11.953 1.370 1.00 0.00 H new ATOM 0 HH12 ARG A 59 0.470 -11.057 2.545 1.00 0.00 H new ATOM 0 HH21 ARG A 59 2.867 -8.512 2.991 1.00 0.00 H new ATOM 0 HH22 ARG A 59 1.274 -9.118 3.458 1.00 0.00 H new ATOM 908 N ARG A 60 3.636 -13.342 -4.778 1.00 0.00 N ATOM 909 CA ARG A 60 4.138 -14.323 -5.732 1.00 0.00 C ATOM 910 C ARG A 60 5.034 -15.346 -5.040 1.00 0.00 C ATOM 911 O ARG A 60 4.766 -16.546 -5.076 1.00 0.00 O ATOM 912 CB ARG A 60 4.912 -13.626 -6.852 1.00 0.00 C ATOM 913 CG ARG A 60 5.338 -14.563 -7.972 1.00 0.00 C ATOM 914 CD ARG A 60 6.577 -14.048 -8.687 1.00 0.00 C ATOM 915 NE ARG A 60 6.339 -12.761 -9.337 1.00 0.00 N ATOM 916 CZ ARG A 60 7.266 -12.102 -10.023 1.00 0.00 C ATOM 917 NH1 ARG A 60 8.487 -12.605 -10.148 1.00 0.00 N ATOM 918 NH2 ARG A 60 6.973 -10.936 -10.585 1.00 0.00 N ATOM 0 H ARG A 60 4.116 -12.442 -4.806 1.00 0.00 H new ATOM 0 HA ARG A 60 3.283 -14.846 -6.161 1.00 0.00 H new ATOM 0 HB2 ARG A 60 4.294 -12.831 -7.270 1.00 0.00 H new ATOM 0 HB3 ARG A 60 5.798 -13.152 -6.430 1.00 0.00 H new ATOM 0 HG2 ARG A 60 5.538 -15.554 -7.563 1.00 0.00 H new ATOM 0 HG3 ARG A 60 4.523 -14.672 -8.687 1.00 0.00 H new ATOM 0 HD2 ARG A 60 7.393 -13.947 -7.971 1.00 0.00 H new ATOM 0 HD3 ARG A 60 6.895 -14.777 -9.432 1.00 0.00 H new ATOM 0 HE ARG A 60 5.410 -12.346 -9.260 1.00 0.00 H new ATOM 0 HH11 ARG A 60 8.716 -13.500 -9.717 1.00 0.00 H new ATOM 0 HH12 ARG A 60 9.197 -12.096 -10.675 1.00 0.00 H new ATOM 0 HH21 ARG A 60 6.036 -10.545 -10.490 1.00 0.00 H new ATOM 0 HH22 ARG A 60 7.685 -10.430 -11.112 1.00 0.00 H new ATOM 932 N ASN A 61 6.099 -14.861 -4.410 1.00 0.00 N ATOM 933 CA ASN A 61 7.036 -15.733 -3.710 1.00 0.00 C ATOM 934 C ASN A 61 6.293 -16.803 -2.916 1.00 0.00 C ATOM 935 O ASN A 61 6.678 -17.973 -2.918 1.00 0.00 O ATOM 936 CB ASN A 61 7.926 -14.913 -2.773 1.00 0.00 C ATOM 937 CG ASN A 61 8.731 -15.786 -1.830 1.00 0.00 C ATOM 938 OD1 ASN A 61 8.429 -15.875 -0.640 1.00 0.00 O ATOM 939 ND2 ASN A 61 9.761 -16.435 -2.359 1.00 0.00 N ATOM 0 H ASN A 61 6.335 -13.869 -4.370 1.00 0.00 H new ATOM 0 HA ASN A 61 7.661 -16.226 -4.455 1.00 0.00 H new ATOM 0 HB2 ASN A 61 8.605 -14.300 -3.365 1.00 0.00 H new ATOM 0 HB3 ASN A 61 7.306 -14.231 -2.192 1.00 0.00 H new ATOM 0 HD21 ASN A 61 10.339 -17.038 -1.773 1.00 0.00 H new ATOM 0 HD22 ASN A 61 9.974 -16.331 -3.351 1.00 0.00 H new ATOM 946 N THR A 62 5.225 -16.395 -2.238 1.00 0.00 N ATOM 947 CA THR A 62 4.428 -17.318 -1.439 1.00 0.00 C ATOM 948 C THR A 62 3.739 -18.354 -2.320 1.00 0.00 C ATOM 949 O THR A 62 3.663 -19.530 -1.967 1.00 0.00 O ATOM 950 CB THR A 62 3.362 -16.571 -0.615 1.00 0.00 C ATOM 951 OG1 THR A 62 3.974 -15.516 0.136 1.00 0.00 O ATOM 952 CG2 THR A 62 2.644 -17.523 0.330 1.00 0.00 C ATOM 0 H THR A 62 4.892 -15.431 -2.226 1.00 0.00 H new ATOM 0 HA THR A 62 5.115 -17.822 -0.759 1.00 0.00 H new ATOM 0 HB THR A 62 2.631 -16.149 -1.304 1.00 0.00 H new ATOM 0 HG1 THR A 62 3.290 -15.045 0.656 1.00 0.00 H new ATOM 0 HG21 THR A 62 1.896 -16.973 0.901 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.155 -18.308 -0.247 1.00 0.00 H new ATOM 0 HG23 THR A 62 3.366 -17.971 1.013 1.00 0.00 H new ATOM 960 N MET A 63 3.238 -17.908 -3.468 1.00 0.00 N ATOM 961 CA MET A 63 2.557 -18.799 -4.401 1.00 0.00 C ATOM 962 C MET A 63 3.535 -19.795 -5.015 1.00 0.00 C ATOM 963 O MET A 63 3.288 -21.001 -5.018 1.00 0.00 O ATOM 964 CB MET A 63 1.874 -17.990 -5.505 1.00 0.00 C ATOM 965 CG MET A 63 0.731 -18.729 -6.182 1.00 0.00 C ATOM 966 SD MET A 63 0.475 -18.200 -7.887 1.00 0.00 S ATOM 967 CE MET A 63 2.034 -18.680 -8.628 1.00 0.00 C ATOM 0 H MET A 63 3.291 -16.936 -3.774 1.00 0.00 H new ATOM 0 HA MET A 63 1.801 -19.355 -3.847 1.00 0.00 H new ATOM 0 HB2 MET A 63 1.494 -17.061 -5.081 1.00 0.00 H new ATOM 0 HB3 MET A 63 2.615 -17.718 -6.256 1.00 0.00 H new ATOM 0 HG2 MET A 63 0.935 -19.800 -6.165 1.00 0.00 H new ATOM 0 HG3 MET A 63 -0.186 -18.570 -5.615 1.00 0.00 H new ATOM 0 HE1 MET A 63 1.877 -18.927 -9.678 1.00 0.00 H new ATOM 0 HE2 MET A 63 2.743 -17.855 -8.551 1.00 0.00 H new ATOM 0 HE3 MET A 63 2.432 -19.550 -8.106 1.00 0.00 H new ATOM 977 N ALA A 64 4.646 -19.283 -5.534 1.00 0.00 N ATOM 978 CA ALA A 64 5.662 -20.128 -6.149 1.00 0.00 C ATOM 979 C ALA A 64 5.987 -21.327 -5.265 1.00 0.00 C ATOM 980 O ALA A 64 5.875 -22.476 -5.694 1.00 0.00 O ATOM 981 CB ALA A 64 6.921 -19.321 -6.431 1.00 0.00 C ATOM 0 H ALA A 64 4.865 -18.287 -5.541 1.00 0.00 H new ATOM 0 HA ALA A 64 5.265 -20.502 -7.093 1.00 0.00 H new ATOM 0 HB1 ALA A 64 7.671 -19.965 -6.890 1.00 0.00 H new ATOM 0 HB2 ALA A 64 6.683 -18.501 -7.108 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.312 -18.918 -5.497 1.00 0.00 H new ATOM 987 N ARG A 65 6.391 -21.053 -4.029 1.00 0.00 N ATOM 988 CA ARG A 65 6.735 -22.110 -3.085 1.00 0.00 C ATOM 989 C ARG A 65 5.548 -23.043 -2.858 1.00 0.00 C ATOM 990 O ARG A 65 5.700 -24.265 -2.840 1.00 0.00 O ATOM 991 CB ARG A 65 7.186 -21.507 -1.753 1.00 0.00 C ATOM 992 CG ARG A 65 8.526 -20.794 -1.831 1.00 0.00 C ATOM 993 CD ARG A 65 9.184 -20.697 -0.464 1.00 0.00 C ATOM 994 NE ARG A 65 10.561 -20.217 -0.552 1.00 0.00 N ATOM 995 CZ ARG A 65 11.481 -20.449 0.377 1.00 0.00 C ATOM 996 NH1 ARG A 65 11.174 -21.151 1.459 1.00 0.00 N ATOM 997 NH2 ARG A 65 12.713 -19.979 0.224 1.00 0.00 N ATOM 0 H ARG A 65 6.488 -20.108 -3.658 1.00 0.00 H new ATOM 0 HA ARG A 65 7.555 -22.689 -3.509 1.00 0.00 H new ATOM 0 HB2 ARG A 65 6.429 -20.803 -1.407 1.00 0.00 H new ATOM 0 HB3 ARG A 65 7.248 -22.300 -1.007 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.184 -21.328 -2.516 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.384 -19.794 -2.240 1.00 0.00 H new ATOM 0 HD2 ARG A 65 8.606 -20.025 0.170 1.00 0.00 H new ATOM 0 HD3 ARG A 65 9.171 -21.676 0.015 1.00 0.00 H new ATOM 0 HE ARG A 65 10.831 -19.674 -1.372 1.00 0.00 H new ATOM 0 HH11 ARG A 65 10.229 -21.515 1.580 1.00 0.00 H new ATOM 0 HH12 ARG A 65 11.883 -21.327 2.171 1.00 0.00 H new ATOM 0 HH21 ARG A 65 12.953 -19.439 -0.607 1.00 0.00 H new ATOM 0 HH22 ARG A 65 13.419 -20.158 0.938 1.00 0.00 H new ATOM 1011 N HIS A 66 4.367 -22.458 -2.683 1.00 0.00 N ATOM 1012 CA HIS A 66 3.155 -23.236 -2.457 1.00 0.00 C ATOM 1013 C HIS A 66 2.985 -24.303 -3.534 1.00 0.00 C ATOM 1014 O HIS A 66 2.620 -25.441 -3.241 1.00 0.00 O ATOM 1015 CB HIS A 66 1.931 -22.319 -2.435 1.00 0.00 C ATOM 1016 CG HIS A 66 0.639 -23.039 -2.666 1.00 0.00 C ATOM 1017 ND1 HIS A 66 0.019 -23.802 -1.699 1.00 0.00 N ATOM 1018 CD2 HIS A 66 -0.153 -23.108 -3.762 1.00 0.00 C ATOM 1019 CE1 HIS A 66 -1.097 -24.310 -2.190 1.00 0.00 C ATOM 1020 NE2 HIS A 66 -1.225 -23.904 -3.441 1.00 0.00 N ATOM 0 H HIS A 66 4.224 -21.448 -2.693 1.00 0.00 H new ATOM 0 HA HIS A 66 3.247 -23.731 -1.490 1.00 0.00 H new ATOM 0 HB2 HIS A 66 1.886 -21.809 -1.472 1.00 0.00 H new ATOM 0 HB3 HIS A 66 2.050 -21.550 -3.198 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.025 -22.626 -4.712 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -1.788 -24.949 -1.659 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -1.995 -24.143 -4.066 1.00 0.00 H new ATOM 1028 N ALA A 67 3.252 -23.927 -4.780 1.00 0.00 N ATOM 1029 CA ALA A 67 3.130 -24.852 -5.900 1.00 0.00 C ATOM 1030 C ALA A 67 3.904 -26.139 -5.636 1.00 0.00 C ATOM 1031 O ALA A 67 3.364 -27.238 -5.770 1.00 0.00 O ATOM 1032 CB ALA A 67 3.618 -24.195 -7.183 1.00 0.00 C ATOM 0 H ALA A 67 3.554 -22.988 -5.039 1.00 0.00 H new ATOM 0 HA ALA A 67 2.077 -25.109 -6.014 1.00 0.00 H new ATOM 0 HB1 ALA A 67 3.521 -24.897 -8.011 1.00 0.00 H new ATOM 0 HB2 ALA A 67 3.019 -23.308 -7.388 1.00 0.00 H new ATOM 0 HB3 ALA A 67 4.664 -23.909 -7.070 1.00 0.00 H new ATOM 1038 N ASP A 68 5.170 -25.996 -5.260 1.00 0.00 N ATOM 1039 CA ASP A 68 6.018 -27.148 -4.977 1.00 0.00 C ATOM 1040 C ASP A 68 5.275 -28.173 -4.125 1.00 0.00 C ATOM 1041 O ASP A 68 5.123 -29.329 -4.519 1.00 0.00 O ATOM 1042 CB ASP A 68 7.296 -26.704 -4.264 1.00 0.00 C ATOM 1043 CG ASP A 68 8.235 -25.942 -5.178 1.00 0.00 C ATOM 1044 OD1 ASP A 68 8.883 -26.584 -6.031 1.00 0.00 O ATOM 1045 OD2 ASP A 68 8.322 -24.704 -5.041 1.00 0.00 O ATOM 0 H ASP A 68 5.632 -25.094 -5.144 1.00 0.00 H new ATOM 0 HA ASP A 68 6.284 -27.615 -5.925 1.00 0.00 H new ATOM 0 HB2 ASP A 68 7.034 -26.076 -3.412 1.00 0.00 H new ATOM 0 HB3 ASP A 68 7.810 -27.580 -3.868 1.00 0.00 H new ATOM 1050 N ASN A 69 4.816 -27.741 -2.955 1.00 0.00 N ATOM 1051 CA ASN A 69 4.090 -28.622 -2.046 1.00 0.00 C ATOM 1052 C ASN A 69 2.704 -28.947 -2.595 1.00 0.00 C ATOM 1053 O ASN A 69 2.069 -29.914 -2.174 1.00 0.00 O ATOM 1054 CB ASN A 69 3.966 -27.974 -0.666 1.00 0.00 C ATOM 1055 CG ASN A 69 5.306 -27.837 0.031 1.00 0.00 C ATOM 1056 OD1 ASN A 69 5.865 -28.817 0.523 1.00 0.00 O ATOM 1057 ND2 ASN A 69 5.826 -26.616 0.077 1.00 0.00 N ATOM 0 H ASN A 69 4.934 -26.787 -2.614 1.00 0.00 H new ATOM 0 HA ASN A 69 4.652 -29.552 -1.954 1.00 0.00 H new ATOM 0 HB2 ASN A 69 3.511 -26.989 -0.770 1.00 0.00 H new ATOM 0 HB3 ASN A 69 3.297 -28.571 -0.046 1.00 0.00 H new ATOM 0 HD21 ASN A 69 6.725 -26.461 0.534 1.00 0.00 H new ATOM 0 HD22 ASN A 69 5.327 -25.833 -0.345 1.00 0.00 H new ATOM 1064 N CYS A 70 2.241 -28.133 -3.537 1.00 0.00 N ATOM 1065 CA CYS A 70 0.931 -28.332 -4.145 1.00 0.00 C ATOM 1066 C CYS A 70 0.988 -29.417 -5.217 1.00 0.00 C ATOM 1067 O CYS A 70 2.042 -29.675 -5.797 1.00 0.00 O ATOM 1068 CB CYS A 70 0.423 -27.024 -4.754 1.00 0.00 C ATOM 1069 SG CYS A 70 -1.284 -27.109 -5.382 1.00 0.00 S ATOM 0 H CYS A 70 2.754 -27.328 -3.896 1.00 0.00 H new ATOM 0 HA CYS A 70 0.241 -28.653 -3.364 1.00 0.00 H new ATOM 0 HB2 CYS A 70 0.483 -26.238 -4.001 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.085 -26.735 -5.570 1.00 0.00 H new ATOM 0 HG CYS A 70 -1.855 -25.950 -5.244 1.00 0.00 H new ATOM 1074 N ALA A 71 -0.153 -30.047 -5.474 1.00 0.00 N ATOM 1075 CA ALA A 71 -0.234 -31.102 -6.477 1.00 0.00 C ATOM 1076 C ALA A 71 -1.387 -30.853 -7.443 1.00 0.00 C ATOM 1077 O ALA A 71 -1.240 -31.011 -8.654 1.00 0.00 O ATOM 1078 CB ALA A 71 -0.390 -32.458 -5.805 1.00 0.00 C ATOM 0 H ALA A 71 -1.034 -29.845 -5.002 1.00 0.00 H new ATOM 0 HA ALA A 71 0.693 -31.097 -7.050 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -0.449 -33.236 -6.566 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.469 -32.645 -5.160 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -1.301 -32.465 -5.207 1.00 0.00 H new ATOM 1084 N GLY A 72 -2.536 -30.462 -6.899 1.00 0.00 N ATOM 1085 CA GLY A 72 -3.697 -30.198 -7.728 1.00 0.00 C ATOM 1086 C GLY A 72 -4.907 -29.780 -6.916 1.00 0.00 C ATOM 1087 O GLY A 72 -4.845 -29.648 -5.693 1.00 0.00 O ATOM 0 H GLY A 72 -2.683 -30.324 -5.899 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -3.456 -29.414 -8.446 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -3.940 -31.092 -8.303 1.00 0.00 H new ATOM 1091 N PRO A 73 -6.039 -29.563 -7.601 1.00 0.00 N ATOM 1092 CA PRO A 73 -7.289 -29.153 -6.956 1.00 0.00 C ATOM 1093 C PRO A 73 -7.899 -30.267 -6.112 1.00 0.00 C ATOM 1094 O PRO A 73 -7.719 -31.449 -6.405 1.00 0.00 O ATOM 1095 CB PRO A 73 -8.204 -28.814 -8.136 1.00 0.00 C ATOM 1096 CG PRO A 73 -7.673 -29.621 -9.270 1.00 0.00 C ATOM 1097 CD PRO A 73 -6.186 -29.701 -9.060 1.00 0.00 C ATOM 0 HA PRO A 73 -7.137 -28.324 -6.265 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -9.241 -29.070 -7.919 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -8.179 -27.748 -8.363 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -8.119 -30.615 -9.284 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -7.908 -29.153 -10.226 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -5.780 -30.648 -9.417 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -5.662 -28.908 -9.593 1.00 0.00 H new