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 50:sc= -0.811 USER MOD Set 1.2: A 53 CYS SG : rot -140:sc= -0.626 USER MOD Set 1.3: A 66 HIS : no HE2:sc= -1.87 K(o=-4.5,f=-1.5) USER MOD Set 1.4: A 70 CYS SG : rot 124:sc= -1.22 USER MOD Set 2.1: A 18 CYS SG : rot 161:sc= 1.33 USER MOD Set 2.2: A 21 CYS SG : rot -42:sc= -1.57 USER MOD Set 2.3: A 34 HIS : no HD1:sc= -1.84 K(o=-3.5,f=-7.9) USER MOD Set 2.4: A 39 HIS : no HD1:sc= -1.39 K(o=-3.5,f=-4.5!) USER MOD Set 3.1: A 19 SER OG : rot 65:sc= 0.0151 USER MOD Set 3.2: A 20 HIS : no HD1:sc= -2.07 K(o=-2.1,f=-2.9) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0212) 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= -5.18! C(o=-5.2!,f=-12!) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) 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= 1.18 K(o=1.2,f=-0.057) USER MOD Single : A 51 SER OG : rot -30:sc= 0.172 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 -41:sc= 0.942 USER MOD Single : A 61 ASN : amide:sc= -0.933 K(o=-0.93,f=-2!) USER MOD Single : A 62 THR OG1 : rot -160:sc= -0.772 USER MOD Single : A 63 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 69 ASN : amide:sc= -1.43 K(o=-1.4,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 193 N TYR A 16 -18.068 5.281 2.822 1.00 0.00 N ATOM 194 CA TYR A 16 -16.934 5.842 2.097 1.00 0.00 C ATOM 195 C TYR A 16 -17.163 5.776 0.591 1.00 0.00 C ATOM 196 O TYR A 16 -16.963 4.735 -0.034 1.00 0.00 O ATOM 197 CB TYR A 16 -15.649 5.096 2.462 1.00 0.00 C ATOM 198 CG TYR A 16 -15.401 5.010 3.951 1.00 0.00 C ATOM 199 CD1 TYR A 16 -16.055 4.064 4.730 1.00 0.00 C ATOM 200 CD2 TYR A 16 -14.512 5.874 4.578 1.00 0.00 C ATOM 201 CE1 TYR A 16 -15.832 3.981 6.091 1.00 0.00 C ATOM 202 CE2 TYR A 16 -14.281 5.798 5.938 1.00 0.00 C ATOM 203 CZ TYR A 16 -14.944 4.851 6.690 1.00 0.00 C ATOM 204 OH TYR A 16 -14.718 4.771 8.046 1.00 0.00 O ATOM 0 HA TYR A 16 -16.833 6.888 2.385 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -15.695 4.088 2.051 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -14.803 5.594 1.989 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -16.750 3.381 4.264 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -13.993 6.618 3.992 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -16.349 3.240 6.682 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -13.585 6.476 6.409 1.00 0.00 H new ATOM 0 HH TYR A 16 -14.065 5.453 8.310 1.00 0.00 H new ATOM 214 N ALA A 17 -17.584 6.896 0.013 1.00 0.00 N ATOM 215 CA ALA A 17 -17.839 6.968 -1.420 1.00 0.00 C ATOM 216 C ALA A 17 -16.795 7.832 -2.121 1.00 0.00 C ATOM 217 O ALA A 17 -16.582 8.987 -1.753 1.00 0.00 O ATOM 218 CB ALA A 17 -19.236 7.509 -1.682 1.00 0.00 C ATOM 0 H ALA A 17 -17.756 7.767 0.516 1.00 0.00 H new ATOM 0 HA ALA A 17 -17.770 5.959 -1.827 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -19.412 7.557 -2.757 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -19.973 6.851 -1.223 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -19.325 8.508 -1.255 1.00 0.00 H new ATOM 224 N CYS A 18 -16.146 7.264 -3.132 1.00 0.00 N ATOM 225 CA CYS A 18 -15.124 7.981 -3.884 1.00 0.00 C ATOM 226 C CYS A 18 -15.664 9.310 -4.406 1.00 0.00 C ATOM 227 O CYS A 18 -16.860 9.449 -4.658 1.00 0.00 O ATOM 228 CB CYS A 18 -14.626 7.127 -5.051 1.00 0.00 C ATOM 229 SG CYS A 18 -13.081 7.728 -5.807 1.00 0.00 S ATOM 0 H CYS A 18 -16.310 6.309 -3.449 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.291 8.186 -3.211 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -14.473 6.106 -4.701 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -15.401 7.089 -5.816 1.00 0.00 H new ATOM 0 HG CYS A 18 -12.527 6.767 -6.485 1.00 0.00 H new ATOM 234 N SER A 19 -14.772 10.283 -4.565 1.00 0.00 N ATOM 235 CA SER A 19 -15.159 11.602 -5.053 1.00 0.00 C ATOM 236 C SER A 19 -14.849 11.743 -6.540 1.00 0.00 C ATOM 237 O SER A 19 -15.273 12.701 -7.186 1.00 0.00 O ATOM 238 CB SER A 19 -14.435 12.694 -4.263 1.00 0.00 C ATOM 239 OG SER A 19 -13.089 12.332 -4.009 1.00 0.00 O ATOM 0 H SER A 19 -13.777 10.183 -4.363 1.00 0.00 H new ATOM 0 HA SER A 19 -16.234 11.714 -4.912 1.00 0.00 H new ATOM 0 HB2 SER A 19 -14.464 13.630 -4.820 1.00 0.00 H new ATOM 0 HB3 SER A 19 -14.952 12.868 -3.320 1.00 0.00 H new ATOM 0 HG SER A 19 -12.601 12.271 -4.857 1.00 0.00 H new ATOM 245 N HIS A 20 -14.105 10.781 -7.077 1.00 0.00 N ATOM 246 CA HIS A 20 -13.737 10.797 -8.488 1.00 0.00 C ATOM 247 C HIS A 20 -14.674 9.910 -9.303 1.00 0.00 C ATOM 248 O HIS A 20 -14.920 10.168 -10.482 1.00 0.00 O ATOM 249 CB HIS A 20 -12.292 10.331 -8.666 1.00 0.00 C ATOM 250 CG HIS A 20 -11.279 11.328 -8.194 1.00 0.00 C ATOM 251 ND1 HIS A 20 -11.491 12.165 -7.119 1.00 0.00 N ATOM 252 CD2 HIS A 20 -10.040 11.618 -8.657 1.00 0.00 C ATOM 253 CE1 HIS A 20 -10.427 12.929 -6.942 1.00 0.00 C ATOM 254 NE2 HIS A 20 -9.532 12.616 -7.862 1.00 0.00 N ATOM 0 H HIS A 20 -13.745 9.981 -6.556 1.00 0.00 H new ATOM 0 HA HIS A 20 -13.827 11.821 -8.850 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -12.151 9.397 -8.123 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -12.115 10.117 -9.720 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -9.544 11.151 -9.495 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -10.309 13.681 -6.176 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -8.613 13.046 -7.965 1.00 0.00 H new ATOM 262 N CYS A 21 -15.193 8.864 -8.668 1.00 0.00 N ATOM 263 CA CYS A 21 -16.101 7.939 -9.334 1.00 0.00 C ATOM 264 C CYS A 21 -17.333 7.673 -8.474 1.00 0.00 C ATOM 265 O CYS A 21 -17.424 8.143 -7.340 1.00 0.00 O ATOM 266 CB CYS A 21 -15.386 6.621 -9.640 1.00 0.00 C ATOM 267 SG CYS A 21 -14.741 5.765 -8.167 1.00 0.00 S ATOM 0 H CYS A 21 -15.000 8.636 -7.693 1.00 0.00 H new ATOM 0 HA CYS A 21 -16.423 8.396 -10.270 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -16.077 5.957 -10.159 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -14.560 6.818 -10.323 1.00 0.00 H new ATOM 0 HG CYS A 21 -14.189 6.630 -7.369 1.00 0.00 H new ATOM 272 N ASP A 22 -18.278 6.917 -9.023 1.00 0.00 N ATOM 273 CA ASP A 22 -19.505 6.588 -8.306 1.00 0.00 C ATOM 274 C ASP A 22 -19.351 5.279 -7.538 1.00 0.00 C ATOM 275 O ASP A 22 -20.314 4.534 -7.359 1.00 0.00 O ATOM 276 CB ASP A 22 -20.679 6.486 -9.281 1.00 0.00 C ATOM 277 CG ASP A 22 -22.019 6.669 -8.596 1.00 0.00 C ATOM 278 OD1 ASP A 22 -22.414 7.831 -8.366 1.00 0.00 O ATOM 279 OD2 ASP A 22 -22.673 5.650 -8.290 1.00 0.00 O ATOM 0 H ASP A 22 -18.218 6.521 -9.961 1.00 0.00 H new ATOM 0 HA ASP A 22 -19.704 7.387 -7.592 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -20.567 7.240 -10.060 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -20.656 5.513 -9.773 1.00 0.00 H new ATOM 284 N LYS A 23 -18.131 5.003 -7.087 1.00 0.00 N ATOM 285 CA LYS A 23 -17.849 3.785 -6.338 1.00 0.00 C ATOM 286 C LYS A 23 -17.995 4.022 -4.839 1.00 0.00 C ATOM 287 O LYS A 23 -17.960 5.161 -4.373 1.00 0.00 O ATOM 288 CB LYS A 23 -16.437 3.285 -6.651 1.00 0.00 C ATOM 289 CG LYS A 23 -16.261 2.815 -8.085 1.00 0.00 C ATOM 290 CD LYS A 23 -16.425 1.309 -8.202 1.00 0.00 C ATOM 291 CE LYS A 23 -17.861 0.928 -8.525 1.00 0.00 C ATOM 292 NZ LYS A 23 -18.195 1.185 -9.954 1.00 0.00 N ATOM 0 H LYS A 23 -17.322 5.608 -7.228 1.00 0.00 H new ATOM 0 HA LYS A 23 -18.572 3.027 -6.640 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -15.725 4.085 -6.450 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -16.193 2.464 -5.976 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -16.991 3.312 -8.724 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -15.273 3.103 -8.445 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -15.763 0.929 -8.980 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -16.123 0.835 -7.268 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -18.016 -0.127 -8.300 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -18.539 1.493 -7.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -19.125 0.775 -10.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -18.220 2.210 -10.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -17.473 0.750 -10.563 1.00 0.00 H new ATOM 306 N THR A 24 -18.158 2.938 -4.086 1.00 0.00 N ATOM 307 CA THR A 24 -18.310 3.028 -2.639 1.00 0.00 C ATOM 308 C THR A 24 -17.566 1.898 -1.937 1.00 0.00 C ATOM 309 O THR A 24 -17.351 0.830 -2.513 1.00 0.00 O ATOM 310 CB THR A 24 -19.793 2.986 -2.225 1.00 0.00 C ATOM 311 OG1 THR A 24 -20.429 1.839 -2.801 1.00 0.00 O ATOM 312 CG2 THR A 24 -20.514 4.249 -2.669 1.00 0.00 C ATOM 0 H THR A 24 -18.188 1.987 -4.455 1.00 0.00 H new ATOM 0 HA THR A 24 -17.883 3.984 -2.336 1.00 0.00 H new ATOM 0 HB THR A 24 -19.843 2.921 -1.138 1.00 0.00 H new ATOM 0 HG1 THR A 24 -21.371 1.818 -2.532 1.00 0.00 H new ATOM 0 HG21 THR A 24 -21.560 4.197 -2.366 1.00 0.00 H new ATOM 0 HG22 THR A 24 -20.045 5.117 -2.206 1.00 0.00 H new ATOM 0 HG23 THR A 24 -20.455 4.339 -3.754 1.00 0.00 H new ATOM 320 N PHE A 25 -17.174 2.138 -0.690 1.00 0.00 N ATOM 321 CA PHE A 25 -16.453 1.139 0.091 1.00 0.00 C ATOM 322 C PHE A 25 -16.818 1.238 1.569 1.00 0.00 C ATOM 323 O PHE A 25 -17.020 2.332 2.098 1.00 0.00 O ATOM 324 CB PHE A 25 -14.944 1.314 -0.087 1.00 0.00 C ATOM 325 CG PHE A 25 -14.538 1.617 -1.501 1.00 0.00 C ATOM 326 CD1 PHE A 25 -14.917 2.805 -2.105 1.00 0.00 C ATOM 327 CD2 PHE A 25 -13.778 0.714 -2.226 1.00 0.00 C ATOM 328 CE1 PHE A 25 -14.545 3.088 -3.406 1.00 0.00 C ATOM 329 CE2 PHE A 25 -13.402 0.991 -3.527 1.00 0.00 C ATOM 330 CZ PHE A 25 -13.787 2.179 -4.118 1.00 0.00 C ATOM 0 H PHE A 25 -17.343 3.016 -0.198 1.00 0.00 H new ATOM 0 HA PHE A 25 -16.742 0.152 -0.271 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -14.601 2.120 0.562 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -14.440 0.405 0.240 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -15.510 3.519 -1.553 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -13.476 -0.217 -1.770 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -14.846 4.018 -3.865 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.808 0.279 -4.081 1.00 0.00 H new ATOM 0 HZ PHE A 25 -13.496 2.397 -5.135 1.00 0.00 H new ATOM 340 N ARG A 26 -16.900 0.088 2.231 1.00 0.00 N ATOM 341 CA ARG A 26 -17.241 0.045 3.647 1.00 0.00 C ATOM 342 C ARG A 26 -16.134 0.667 4.493 1.00 0.00 C ATOM 343 O ARG A 26 -16.401 1.467 5.389 1.00 0.00 O ATOM 344 CB ARG A 26 -17.485 -1.399 4.090 1.00 0.00 C ATOM 345 CG ARG A 26 -16.308 -2.324 3.827 1.00 0.00 C ATOM 346 CD ARG A 26 -16.754 -3.774 3.714 1.00 0.00 C ATOM 347 NE ARG A 26 -15.619 -4.692 3.653 1.00 0.00 N ATOM 348 CZ ARG A 26 -15.703 -5.934 3.191 1.00 0.00 C ATOM 349 NH1 ARG A 26 -16.862 -6.405 2.752 1.00 0.00 N ATOM 350 NH2 ARG A 26 -14.626 -6.709 3.168 1.00 0.00 N ATOM 0 H ARG A 26 -16.735 -0.826 1.809 1.00 0.00 H new ATOM 0 HA ARG A 26 -18.154 0.623 3.793 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -17.713 -1.409 5.156 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -18.363 -1.786 3.572 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -15.806 -2.024 2.907 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -15.581 -2.228 4.633 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -17.381 -4.028 4.569 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -17.368 -3.896 2.821 1.00 0.00 H new ATOM 0 HE ARG A 26 -14.713 -4.361 3.983 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -17.692 -5.813 2.769 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -16.923 -7.360 2.398 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -13.733 -6.351 3.505 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -14.692 -7.663 2.813 1.00 0.00 H new ATOM 364 N GLN A 27 -14.893 0.294 4.201 1.00 0.00 N ATOM 365 CA GLN A 27 -13.746 0.815 4.936 1.00 0.00 C ATOM 366 C GLN A 27 -12.909 1.738 4.056 1.00 0.00 C ATOM 367 O GLN A 27 -12.756 1.500 2.857 1.00 0.00 O ATOM 368 CB GLN A 27 -12.882 -0.335 5.456 1.00 0.00 C ATOM 369 CG GLN A 27 -13.458 -1.022 6.683 1.00 0.00 C ATOM 370 CD GLN A 27 -12.447 -1.907 7.386 1.00 0.00 C ATOM 371 OE1 GLN A 27 -12.352 -3.103 7.108 1.00 0.00 O ATOM 372 NE2 GLN A 27 -11.684 -1.322 8.302 1.00 0.00 N ATOM 0 H GLN A 27 -14.655 -0.367 3.461 1.00 0.00 H new ATOM 0 HA GLN A 27 -14.120 1.391 5.783 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -12.757 -1.072 4.663 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -11.890 0.047 5.696 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.821 -0.267 7.380 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -14.318 -1.623 6.388 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.797 -0.328 8.500 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.985 -1.867 8.807 1.00 0.00 H new ATOM 381 N LYS A 28 -12.370 2.792 4.657 1.00 0.00 N ATOM 382 CA LYS A 28 -11.548 3.752 3.930 1.00 0.00 C ATOM 383 C LYS A 28 -10.381 3.054 3.238 1.00 0.00 C ATOM 384 O LYS A 28 -10.028 3.391 2.108 1.00 0.00 O ATOM 385 CB LYS A 28 -11.021 4.828 4.882 1.00 0.00 C ATOM 386 CG LYS A 28 -10.008 4.308 5.887 1.00 0.00 C ATOM 387 CD LYS A 28 -8.588 4.417 5.355 1.00 0.00 C ATOM 388 CE LYS A 28 -7.588 3.767 6.299 1.00 0.00 C ATOM 389 NZ LYS A 28 -6.215 4.312 6.112 1.00 0.00 N ATOM 0 H LYS A 28 -12.488 3.004 5.648 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.170 4.223 3.169 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.563 5.626 4.297 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -11.861 5.268 5.420 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.094 4.871 6.816 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.230 3.267 6.124 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.528 3.942 4.376 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.330 5.467 5.216 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.905 3.926 7.330 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.577 2.690 6.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.563 3.844 6.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.902 4.138 5.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.220 5.335 6.297 1.00 0.00 H new ATOM 403 N GLN A 29 -9.790 2.081 3.923 1.00 0.00 N ATOM 404 CA GLN A 29 -8.663 1.336 3.372 1.00 0.00 C ATOM 405 C GLN A 29 -8.933 0.932 1.927 1.00 0.00 C ATOM 406 O GLN A 29 -8.122 1.194 1.037 1.00 0.00 O ATOM 407 CB GLN A 29 -8.385 0.093 4.219 1.00 0.00 C ATOM 408 CG GLN A 29 -7.566 -0.965 3.496 1.00 0.00 C ATOM 409 CD GLN A 29 -8.427 -2.053 2.885 1.00 0.00 C ATOM 410 OE1 GLN A 29 -8.645 -2.081 1.673 1.00 0.00 O ATOM 411 NE2 GLN A 29 -8.921 -2.957 3.722 1.00 0.00 N ATOM 0 H GLN A 29 -10.072 1.790 4.859 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.786 1.983 3.391 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.859 0.391 5.126 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.334 -0.344 4.531 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.977 -0.490 2.712 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.861 -1.415 4.196 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -8.715 -2.895 4.719 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -9.507 -3.713 3.368 1.00 0.00 H new ATOM 420 N LEU A 30 -10.074 0.292 1.699 1.00 0.00 N ATOM 421 CA LEU A 30 -10.451 -0.149 0.361 1.00 0.00 C ATOM 422 C LEU A 30 -10.537 1.034 -0.598 1.00 0.00 C ATOM 423 O LEU A 30 -9.921 1.028 -1.665 1.00 0.00 O ATOM 424 CB LEU A 30 -11.791 -0.885 0.403 1.00 0.00 C ATOM 425 CG LEU A 30 -11.909 -2.006 1.436 1.00 0.00 C ATOM 426 CD1 LEU A 30 -13.369 -2.353 1.683 1.00 0.00 C ATOM 427 CD2 LEU A 30 -11.137 -3.236 0.979 1.00 0.00 C ATOM 0 H LEU A 30 -10.755 0.067 2.424 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.681 -0.831 -0.000 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -12.577 -0.156 0.597 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.983 -1.306 -0.584 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.476 -1.657 2.373 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -13.433 -3.153 2.421 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -13.894 -1.473 2.055 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -13.828 -2.682 0.751 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -11.232 -4.024 1.726 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -11.540 -3.587 0.029 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.085 -2.980 0.854 1.00 0.00 H new ATOM 439 N LEU A 31 -11.303 2.048 -0.211 1.00 0.00 N ATOM 440 CA LEU A 31 -11.468 3.240 -1.036 1.00 0.00 C ATOM 441 C LEU A 31 -10.129 3.934 -1.263 1.00 0.00 C ATOM 442 O LEU A 31 -9.973 4.709 -2.207 1.00 0.00 O ATOM 443 CB LEU A 31 -12.452 4.208 -0.376 1.00 0.00 C ATOM 444 CG LEU A 31 -12.334 5.674 -0.795 1.00 0.00 C ATOM 445 CD1 LEU A 31 -12.711 5.843 -2.259 1.00 0.00 C ATOM 446 CD2 LEU A 31 -13.209 6.552 0.088 1.00 0.00 C ATOM 0 H LEU A 31 -11.819 2.069 0.668 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.865 2.931 -2.003 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -13.465 3.869 -0.593 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -12.321 4.148 0.704 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.297 5.986 -0.670 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -12.621 6.893 -2.539 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.043 5.244 -2.878 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.739 5.514 -2.410 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -13.113 7.592 -0.224 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.249 6.240 -0.005 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -12.892 6.454 1.126 1.00 0.00 H new ATOM 458 N ASP A 32 -9.166 3.650 -0.393 1.00 0.00 N ATOM 459 CA ASP A 32 -7.839 4.245 -0.501 1.00 0.00 C ATOM 460 C ASP A 32 -7.018 3.550 -1.583 1.00 0.00 C ATOM 461 O ASP A 32 -6.466 4.199 -2.470 1.00 0.00 O ATOM 462 CB ASP A 32 -7.110 4.164 0.841 1.00 0.00 C ATOM 463 CG ASP A 32 -5.843 4.997 0.863 1.00 0.00 C ATOM 464 OD1 ASP A 32 -4.943 4.730 0.040 1.00 0.00 O ATOM 465 OD2 ASP A 32 -5.752 5.916 1.703 1.00 0.00 O ATOM 0 H ASP A 32 -9.279 3.012 0.395 1.00 0.00 H new ATOM 0 HA ASP A 32 -7.959 5.292 -0.778 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -7.777 4.501 1.634 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.862 3.124 1.054 1.00 0.00 H new ATOM 470 N MET A 33 -6.941 2.226 -1.500 1.00 0.00 N ATOM 471 CA MET A 33 -6.187 1.442 -2.472 1.00 0.00 C ATOM 472 C MET A 33 -6.863 1.477 -3.840 1.00 0.00 C ATOM 473 O MET A 33 -6.205 1.341 -4.872 1.00 0.00 O ATOM 474 CB MET A 33 -6.048 -0.005 -1.996 1.00 0.00 C ATOM 475 CG MET A 33 -7.379 -0.686 -1.724 1.00 0.00 C ATOM 476 SD MET A 33 -7.236 -2.481 -1.638 1.00 0.00 S ATOM 477 CE MET A 33 -8.449 -2.976 -2.861 1.00 0.00 C ATOM 0 H MET A 33 -7.391 1.673 -0.770 1.00 0.00 H new ATOM 0 HA MET A 33 -5.194 1.883 -2.565 1.00 0.00 H new ATOM 0 HB2 MET A 33 -5.504 -0.576 -2.749 1.00 0.00 H new ATOM 0 HB3 MET A 33 -5.447 -0.024 -1.087 1.00 0.00 H new ATOM 0 HG2 MET A 33 -7.789 -0.313 -0.785 1.00 0.00 H new ATOM 0 HG3 MET A 33 -8.086 -0.419 -2.509 1.00 0.00 H new ATOM 0 HE1 MET A 33 -8.479 -4.064 -2.925 1.00 0.00 H new ATOM 0 HE2 MET A 33 -9.431 -2.603 -2.571 1.00 0.00 H new ATOM 0 HE3 MET A 33 -8.176 -2.563 -3.832 1.00 0.00 H new ATOM 487 N HIS A 34 -8.179 1.659 -3.840 1.00 0.00 N ATOM 488 CA HIS A 34 -8.944 1.712 -5.081 1.00 0.00 C ATOM 489 C HIS A 34 -8.494 2.885 -5.947 1.00 0.00 C ATOM 490 O HIS A 34 -8.257 2.730 -7.145 1.00 0.00 O ATOM 491 CB HIS A 34 -10.438 1.829 -4.779 1.00 0.00 C ATOM 492 CG HIS A 34 -11.204 2.576 -5.828 1.00 0.00 C ATOM 493 ND1 HIS A 34 -11.861 1.952 -6.867 1.00 0.00 N ATOM 494 CD2 HIS A 34 -11.416 3.902 -5.992 1.00 0.00 C ATOM 495 CE1 HIS A 34 -12.444 2.863 -7.626 1.00 0.00 C ATOM 496 NE2 HIS A 34 -12.189 4.055 -7.117 1.00 0.00 N ATOM 0 H HIS A 34 -8.738 1.772 -2.995 1.00 0.00 H new ATOM 0 HA HIS A 34 -8.764 0.788 -5.630 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -10.859 0.829 -4.676 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -10.568 2.330 -3.820 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -11.046 4.693 -5.357 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -13.030 2.666 -8.512 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -12.513 4.944 -7.497 1.00 0.00 H new ATOM 504 N PHE A 35 -8.380 4.058 -5.332 1.00 0.00 N ATOM 505 CA PHE A 35 -7.960 5.257 -6.048 1.00 0.00 C ATOM 506 C PHE A 35 -6.574 5.071 -6.656 1.00 0.00 C ATOM 507 O PHE A 35 -6.386 5.228 -7.863 1.00 0.00 O ATOM 508 CB PHE A 35 -7.959 6.464 -5.106 1.00 0.00 C ATOM 509 CG PHE A 35 -7.672 7.765 -5.799 1.00 0.00 C ATOM 510 CD1 PHE A 35 -6.410 8.033 -6.304 1.00 0.00 C ATOM 511 CD2 PHE A 35 -8.665 8.720 -5.947 1.00 0.00 C ATOM 512 CE1 PHE A 35 -6.144 9.230 -6.942 1.00 0.00 C ATOM 513 CE2 PHE A 35 -8.405 9.919 -6.584 1.00 0.00 C ATOM 514 CZ PHE A 35 -7.143 10.173 -7.083 1.00 0.00 C ATOM 0 H PHE A 35 -8.572 4.204 -4.341 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.670 5.435 -6.856 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -8.929 6.531 -4.613 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.215 6.305 -4.326 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.625 7.298 -6.198 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -9.654 8.525 -5.560 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.156 9.428 -7.330 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.188 10.656 -6.691 1.00 0.00 H new ATOM 0 HZ PHE A 35 -6.937 11.108 -7.583 1.00 0.00 H new ATOM 524 N LYS A 36 -5.604 4.736 -5.812 1.00 0.00 N ATOM 525 CA LYS A 36 -4.234 4.527 -6.264 1.00 0.00 C ATOM 526 C LYS A 36 -4.145 3.319 -7.192 1.00 0.00 C ATOM 527 O LYS A 36 -3.100 3.060 -7.789 1.00 0.00 O ATOM 528 CB LYS A 36 -3.303 4.331 -5.065 1.00 0.00 C ATOM 529 CG LYS A 36 -2.951 5.625 -4.351 1.00 0.00 C ATOM 530 CD LYS A 36 -1.594 5.536 -3.672 1.00 0.00 C ATOM 531 CE LYS A 36 -0.464 5.840 -4.644 1.00 0.00 C ATOM 532 NZ LYS A 36 -0.221 7.304 -4.771 1.00 0.00 N ATOM 0 H LYS A 36 -5.742 4.603 -4.810 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.922 5.413 -6.818 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.776 3.651 -4.356 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -2.385 3.851 -5.403 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -2.948 6.447 -5.067 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.716 5.852 -3.609 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -1.557 6.237 -2.838 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -1.459 4.538 -3.256 1.00 0.00 H new ATOM 0 HE2 LYS A 36 0.448 5.348 -4.306 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.705 5.426 -5.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.556 7.470 -5.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -1.083 7.770 -5.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.034 7.695 -3.842 1.00 0.00 H new ATOM 546 N ARG A 37 -5.247 2.586 -7.308 1.00 0.00 N ATOM 547 CA ARG A 37 -5.293 1.407 -8.164 1.00 0.00 C ATOM 548 C ARG A 37 -5.830 1.759 -9.548 1.00 0.00 C ATOM 549 O ARG A 37 -5.134 1.609 -10.552 1.00 0.00 O ATOM 550 CB ARG A 37 -6.166 0.323 -7.527 1.00 0.00 C ATOM 551 CG ARG A 37 -6.290 -0.934 -8.374 1.00 0.00 C ATOM 552 CD ARG A 37 -6.756 -2.120 -7.545 1.00 0.00 C ATOM 553 NE ARG A 37 -8.193 -2.079 -7.290 1.00 0.00 N ATOM 554 CZ ARG A 37 -8.888 -3.113 -6.829 1.00 0.00 C ATOM 555 NH1 ARG A 37 -8.280 -4.263 -6.573 1.00 0.00 N ATOM 556 NH2 ARG A 37 -10.194 -2.998 -6.622 1.00 0.00 N ATOM 0 H ARG A 37 -6.120 2.788 -6.820 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.277 1.029 -8.274 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.749 0.057 -6.556 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.161 0.729 -7.347 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -6.994 -0.758 -9.187 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.327 -1.163 -8.830 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -6.506 -3.045 -8.064 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.220 -2.132 -6.596 1.00 0.00 H new ATOM 0 HE ARG A 37 -8.691 -1.208 -7.476 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -7.276 -4.355 -6.730 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -8.816 -5.055 -6.219 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -10.665 -2.115 -6.817 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -10.726 -3.793 -6.268 1.00 0.00 H new ATOM 570 N TYR A 38 -7.072 2.228 -9.593 1.00 0.00 N ATOM 571 CA TYR A 38 -7.704 2.599 -10.853 1.00 0.00 C ATOM 572 C TYR A 38 -7.201 3.957 -11.336 1.00 0.00 C ATOM 573 O TYR A 38 -6.523 4.053 -12.359 1.00 0.00 O ATOM 574 CB TYR A 38 -9.225 2.633 -10.695 1.00 0.00 C ATOM 575 CG TYR A 38 -9.862 1.262 -10.674 1.00 0.00 C ATOM 576 CD1 TYR A 38 -9.524 0.332 -9.699 1.00 0.00 C ATOM 577 CD2 TYR A 38 -10.801 0.896 -11.630 1.00 0.00 C ATOM 578 CE1 TYR A 38 -10.102 -0.922 -9.676 1.00 0.00 C ATOM 579 CE2 TYR A 38 -11.386 -0.356 -11.614 1.00 0.00 C ATOM 580 CZ TYR A 38 -11.033 -1.261 -10.635 1.00 0.00 C ATOM 581 OH TYR A 38 -11.613 -2.509 -10.616 1.00 0.00 O ATOM 0 H TYR A 38 -7.661 2.360 -8.771 1.00 0.00 H new ATOM 0 HA TYR A 38 -7.440 1.848 -11.597 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.474 3.155 -9.771 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -9.654 3.211 -11.513 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -8.796 0.594 -8.945 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -11.079 1.602 -12.399 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -9.826 -1.633 -8.911 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -12.115 -0.624 -12.364 1.00 0.00 H new ATOM 0 HH TYR A 38 -12.247 -2.586 -11.359 1.00 0.00 H new ATOM 591 N HIS A 39 -7.539 5.004 -10.590 1.00 0.00 N ATOM 592 CA HIS A 39 -7.121 6.358 -10.940 1.00 0.00 C ATOM 593 C HIS A 39 -5.603 6.442 -11.066 1.00 0.00 C ATOM 594 O HIS A 39 -5.067 7.424 -11.580 1.00 0.00 O ATOM 595 CB HIS A 39 -7.614 7.353 -9.889 1.00 0.00 C ATOM 596 CG HIS A 39 -9.105 7.403 -9.763 1.00 0.00 C ATOM 597 ND1 HIS A 39 -9.941 7.666 -10.828 1.00 0.00 N ATOM 598 CD2 HIS A 39 -9.910 7.220 -8.691 1.00 0.00 C ATOM 599 CE1 HIS A 39 -11.196 7.645 -10.415 1.00 0.00 C ATOM 600 NE2 HIS A 39 -11.205 7.375 -9.122 1.00 0.00 N ATOM 0 H HIS A 39 -8.100 4.942 -9.741 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.562 6.611 -11.904 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.185 7.090 -8.922 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -7.246 8.347 -10.141 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -9.593 6.994 -7.684 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -12.066 7.819 -11.030 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -12.038 7.295 -8.539 1.00 0.00 H new ATOM 608 N ASP A 40 -4.916 5.408 -10.593 1.00 0.00 N ATOM 609 CA ASP A 40 -3.460 5.365 -10.653 1.00 0.00 C ATOM 610 C ASP A 40 -2.970 3.955 -10.964 1.00 0.00 C ATOM 611 O ASP A 40 -3.149 3.022 -10.181 1.00 0.00 O ATOM 612 CB ASP A 40 -2.859 5.847 -9.331 1.00 0.00 C ATOM 613 CG ASP A 40 -1.366 6.092 -9.429 1.00 0.00 C ATOM 614 OD1 ASP A 40 -0.763 5.680 -10.442 1.00 0.00 O ATOM 615 OD2 ASP A 40 -0.801 6.694 -8.492 1.00 0.00 O ATOM 0 H ASP A 40 -5.345 4.588 -10.164 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.135 6.028 -11.455 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.356 6.767 -9.023 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.053 5.106 -8.556 1.00 0.00 H new ATOM 620 N PRO A 41 -2.337 3.793 -12.135 1.00 0.00 N ATOM 621 CA PRO A 41 -1.809 2.499 -12.578 1.00 0.00 C ATOM 622 C PRO A 41 -0.606 2.052 -11.754 1.00 0.00 C ATOM 623 O PRO A 41 -0.012 1.008 -12.022 1.00 0.00 O ATOM 624 CB PRO A 41 -1.396 2.761 -14.028 1.00 0.00 C ATOM 625 CG PRO A 41 -1.129 4.225 -14.087 1.00 0.00 C ATOM 626 CD PRO A 41 -2.088 4.860 -13.119 1.00 0.00 C ATOM 0 HA PRO A 41 -2.542 1.700 -12.468 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.510 2.186 -14.297 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.186 2.474 -14.723 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.097 4.445 -13.814 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.281 4.609 -15.096 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.659 5.746 -12.651 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.008 5.174 -13.612 1.00 0.00 H new ATOM 634 N ASN A 42 -0.253 2.848 -10.750 1.00 0.00 N ATOM 635 CA ASN A 42 0.880 2.534 -9.887 1.00 0.00 C ATOM 636 C ASN A 42 0.564 1.344 -8.986 1.00 0.00 C ATOM 637 O ASN A 42 1.261 0.330 -9.011 1.00 0.00 O ATOM 638 CB ASN A 42 1.251 3.749 -9.035 1.00 0.00 C ATOM 639 CG ASN A 42 2.347 4.586 -9.667 1.00 0.00 C ATOM 640 OD1 ASN A 42 3.529 4.402 -9.376 1.00 0.00 O ATOM 641 ND2 ASN A 42 1.958 5.510 -10.537 1.00 0.00 N ATOM 0 H ASN A 42 -0.735 3.715 -10.514 1.00 0.00 H new ATOM 0 HA ASN A 42 1.727 2.272 -10.522 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.366 4.368 -8.885 1.00 0.00 H new ATOM 0 HB3 ASN A 42 1.576 3.413 -8.050 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.650 6.103 -10.995 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.967 5.627 -10.748 1.00 0.00 H new ATOM 708 N ALA A 47 -1.986 -10.904 -7.395 1.00 0.00 N ATOM 709 CA ALA A 47 -2.875 -12.060 -7.402 1.00 0.00 C ATOM 710 C ALA A 47 -2.215 -13.255 -8.082 1.00 0.00 C ATOM 711 O ALA A 47 -2.097 -13.299 -9.306 1.00 0.00 O ATOM 712 CB ALA A 47 -4.185 -11.714 -8.094 1.00 0.00 C ATOM 0 HA ALA A 47 -3.084 -12.333 -6.368 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.839 -12.586 -8.092 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.671 -10.895 -7.564 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.985 -11.413 -9.122 1.00 0.00 H new ATOM 718 N PHE A 48 -1.786 -14.224 -7.279 1.00 0.00 N ATOM 719 CA PHE A 48 -1.137 -15.420 -7.803 1.00 0.00 C ATOM 720 C PHE A 48 -1.853 -16.680 -7.327 1.00 0.00 C ATOM 721 O PHE A 48 -1.682 -17.112 -6.187 1.00 0.00 O ATOM 722 CB PHE A 48 0.330 -15.460 -7.372 1.00 0.00 C ATOM 723 CG PHE A 48 1.115 -14.254 -7.803 1.00 0.00 C ATOM 724 CD1 PHE A 48 1.055 -13.075 -7.077 1.00 0.00 C ATOM 725 CD2 PHE A 48 1.914 -14.299 -8.934 1.00 0.00 C ATOM 726 CE1 PHE A 48 1.775 -11.964 -7.473 1.00 0.00 C ATOM 727 CE2 PHE A 48 2.637 -13.191 -9.335 1.00 0.00 C ATOM 728 CZ PHE A 48 2.568 -12.022 -8.602 1.00 0.00 C ATOM 0 H PHE A 48 -1.876 -14.204 -6.263 1.00 0.00 H new ATOM 0 HA PHE A 48 -1.188 -15.384 -8.891 1.00 0.00 H new ATOM 0 HB2 PHE A 48 0.379 -15.547 -6.287 1.00 0.00 H new ATOM 0 HB3 PHE A 48 0.797 -16.354 -7.785 1.00 0.00 H new ATOM 0 HD1 PHE A 48 0.439 -13.024 -6.192 1.00 0.00 H new ATOM 0 HD2 PHE A 48 1.973 -15.211 -9.510 1.00 0.00 H new ATOM 0 HE1 PHE A 48 1.718 -11.051 -6.900 1.00 0.00 H new ATOM 0 HE2 PHE A 48 3.255 -13.239 -10.220 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.133 -11.155 -8.911 1.00 0.00 H new ATOM 738 N VAL A 49 -2.657 -17.265 -8.209 1.00 0.00 N ATOM 739 CA VAL A 49 -3.400 -18.477 -7.881 1.00 0.00 C ATOM 740 C VAL A 49 -2.646 -19.722 -8.333 1.00 0.00 C ATOM 741 O VAL A 49 -2.152 -19.788 -9.459 1.00 0.00 O ATOM 742 CB VAL A 49 -4.797 -18.472 -8.530 1.00 0.00 C ATOM 743 CG1 VAL A 49 -5.391 -19.872 -8.529 1.00 0.00 C ATOM 744 CG2 VAL A 49 -5.714 -17.494 -7.810 1.00 0.00 C ATOM 0 H VAL A 49 -2.811 -16.920 -9.156 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.512 -18.497 -6.797 1.00 0.00 H new ATOM 0 HB VAL A 49 -4.697 -18.147 -9.566 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -6.378 -19.849 -8.991 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -4.742 -20.543 -9.092 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -5.479 -20.229 -7.503 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.697 -17.503 -8.281 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.810 -17.787 -6.765 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.293 -16.490 -7.868 1.00 0.00 H new ATOM 754 N CYS A 50 -2.563 -20.710 -7.448 1.00 0.00 N ATOM 755 CA CYS A 50 -1.870 -21.956 -7.755 1.00 0.00 C ATOM 756 C CYS A 50 -2.364 -22.543 -9.074 1.00 0.00 C ATOM 757 O CYS A 50 -3.289 -22.016 -9.692 1.00 0.00 O ATOM 758 CB CYS A 50 -2.073 -22.968 -6.626 1.00 0.00 C ATOM 759 SG CYS A 50 -0.748 -24.211 -6.494 1.00 0.00 S ATOM 0 H CYS A 50 -2.967 -20.672 -6.512 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.807 -21.737 -7.851 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.148 -22.431 -5.680 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -3.023 -23.480 -6.778 1.00 0.00 H new ATOM 0 HG CYS A 50 0.407 -23.615 -6.488 1.00 0.00 H new ATOM 764 N SER A 51 -1.741 -23.637 -9.498 1.00 0.00 N ATOM 765 CA SER A 51 -2.114 -24.294 -10.745 1.00 0.00 C ATOM 766 C SER A 51 -2.405 -25.774 -10.514 1.00 0.00 C ATOM 767 O SER A 51 -2.972 -26.450 -11.373 1.00 0.00 O ATOM 768 CB SER A 51 -1.000 -24.138 -11.782 1.00 0.00 C ATOM 769 OG SER A 51 -1.357 -24.748 -13.010 1.00 0.00 O ATOM 0 H SER A 51 -0.975 -24.087 -8.996 1.00 0.00 H new ATOM 0 HA SER A 51 -3.020 -23.818 -11.120 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.795 -23.080 -11.944 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.081 -24.586 -11.403 1.00 0.00 H new ATOM 0 HG SER A 51 -1.947 -25.511 -12.837 1.00 0.00 H new ATOM 775 N LYS A 52 -2.012 -26.272 -9.346 1.00 0.00 N ATOM 776 CA LYS A 52 -2.231 -27.671 -8.998 1.00 0.00 C ATOM 777 C LYS A 52 -3.578 -27.856 -8.307 1.00 0.00 C ATOM 778 O LYS A 52 -4.300 -28.815 -8.580 1.00 0.00 O ATOM 779 CB LYS A 52 -1.106 -28.173 -8.089 1.00 0.00 C ATOM 780 CG LYS A 52 0.258 -28.178 -8.756 1.00 0.00 C ATOM 781 CD LYS A 52 1.149 -29.274 -8.196 1.00 0.00 C ATOM 782 CE LYS A 52 2.331 -29.554 -9.110 1.00 0.00 C ATOM 783 NZ LYS A 52 2.018 -30.605 -10.117 1.00 0.00 N ATOM 0 H LYS A 52 -1.540 -25.727 -8.624 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.233 -28.253 -9.920 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -1.063 -27.546 -7.198 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.342 -29.184 -7.757 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.138 -28.319 -9.830 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.737 -27.210 -8.613 1.00 0.00 H new ATOM 0 HD2 LYS A 52 1.511 -28.981 -7.211 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.566 -30.186 -8.064 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.620 -28.636 -9.621 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.186 -29.868 -8.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.850 -30.766 -10.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.767 -31.489 -9.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.218 -30.295 -10.705 1.00 0.00 H new ATOM 797 N CYS A 53 -3.911 -26.931 -7.413 1.00 0.00 N ATOM 798 CA CYS A 53 -5.172 -26.991 -6.684 1.00 0.00 C ATOM 799 C CYS A 53 -6.055 -25.794 -7.024 1.00 0.00 C ATOM 800 O CYS A 53 -7.234 -25.948 -7.340 1.00 0.00 O ATOM 801 CB CYS A 53 -4.912 -27.035 -5.177 1.00 0.00 C ATOM 802 SG CYS A 53 -3.953 -25.620 -4.546 1.00 0.00 S ATOM 0 H CYS A 53 -3.325 -26.131 -7.176 1.00 0.00 H new ATOM 0 HA CYS A 53 -5.693 -27.901 -6.983 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.868 -27.074 -4.655 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.381 -27.956 -4.938 1.00 0.00 H new ATOM 0 HG CYS A 53 -3.104 -26.035 -3.654 1.00 0.00 H new ATOM 807 N GLY A 54 -5.474 -24.600 -6.957 1.00 0.00 N ATOM 808 CA GLY A 54 -6.222 -23.393 -7.261 1.00 0.00 C ATOM 809 C GLY A 54 -6.294 -22.443 -6.082 1.00 0.00 C ATOM 810 O GLY A 54 -7.194 -21.608 -6.002 1.00 0.00 O ATOM 0 H GLY A 54 -4.499 -24.447 -6.698 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.757 -22.884 -8.106 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -7.232 -23.663 -7.568 1.00 0.00 H new ATOM 814 N LYS A 55 -5.343 -22.571 -5.163 1.00 0.00 N ATOM 815 CA LYS A 55 -5.301 -21.718 -3.981 1.00 0.00 C ATOM 816 C LYS A 55 -4.911 -20.291 -4.353 1.00 0.00 C ATOM 817 O LYS A 55 -4.588 -20.006 -5.507 1.00 0.00 O ATOM 818 CB LYS A 55 -4.311 -22.278 -2.957 1.00 0.00 C ATOM 819 CG LYS A 55 -4.944 -23.228 -1.955 1.00 0.00 C ATOM 820 CD LYS A 55 -3.899 -24.088 -1.265 1.00 0.00 C ATOM 821 CE LYS A 55 -4.541 -25.103 -0.331 1.00 0.00 C ATOM 822 NZ LYS A 55 -4.888 -24.502 0.986 1.00 0.00 N ATOM 0 H LYS A 55 -4.591 -23.258 -5.214 1.00 0.00 H new ATOM 0 HA LYS A 55 -6.298 -21.700 -3.541 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.512 -22.799 -3.484 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.851 -21.450 -2.419 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -5.496 -22.656 -1.209 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -5.665 -23.868 -2.464 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.302 -24.608 -2.014 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.218 -23.452 -0.700 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -5.441 -25.505 -0.795 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -3.859 -25.940 -0.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -5.323 -25.225 1.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -4.025 -24.141 1.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -5.558 -23.720 0.845 1.00 0.00 H new ATOM 836 N THR A 56 -4.942 -19.398 -3.369 1.00 0.00 N ATOM 837 CA THR A 56 -4.591 -18.001 -3.594 1.00 0.00 C ATOM 838 C THR A 56 -3.282 -17.645 -2.900 1.00 0.00 C ATOM 839 O THR A 56 -2.992 -18.135 -1.808 1.00 0.00 O ATOM 840 CB THR A 56 -5.699 -17.056 -3.091 1.00 0.00 C ATOM 841 OG1 THR A 56 -6.155 -17.478 -1.801 1.00 0.00 O ATOM 842 CG2 THR A 56 -6.869 -17.028 -4.064 1.00 0.00 C ATOM 0 H THR A 56 -5.207 -19.617 -2.409 1.00 0.00 H new ATOM 0 HA THR A 56 -4.475 -17.873 -4.670 1.00 0.00 H new ATOM 0 HB THR A 56 -5.283 -16.051 -3.018 1.00 0.00 H new ATOM 0 HG1 THR A 56 -6.858 -16.871 -1.488 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.639 -16.354 -3.688 1.00 0.00 H new ATOM 0 HG22 THR A 56 -6.525 -16.678 -5.037 1.00 0.00 H new ATOM 0 HG23 THR A 56 -7.283 -18.031 -4.165 1.00 0.00 H new ATOM 850 N PHE A 57 -2.493 -16.788 -3.540 1.00 0.00 N ATOM 851 CA PHE A 57 -1.212 -16.366 -2.983 1.00 0.00 C ATOM 852 C PHE A 57 -0.881 -14.937 -3.405 1.00 0.00 C ATOM 853 O PHE A 57 -0.740 -14.644 -4.593 1.00 0.00 O ATOM 854 CB PHE A 57 -0.099 -17.314 -3.434 1.00 0.00 C ATOM 855 CG PHE A 57 -0.262 -18.716 -2.920 1.00 0.00 C ATOM 856 CD1 PHE A 57 -0.987 -19.652 -3.640 1.00 0.00 C ATOM 857 CD2 PHE A 57 0.311 -19.098 -1.718 1.00 0.00 C ATOM 858 CE1 PHE A 57 -1.138 -20.943 -3.170 1.00 0.00 C ATOM 859 CE2 PHE A 57 0.164 -20.388 -1.244 1.00 0.00 C ATOM 860 CZ PHE A 57 -0.563 -21.311 -1.970 1.00 0.00 C ATOM 0 H PHE A 57 -2.718 -16.372 -4.444 1.00 0.00 H new ATOM 0 HA PHE A 57 -1.288 -16.397 -1.896 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -0.070 -17.336 -4.523 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.861 -16.921 -3.098 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -1.439 -19.370 -4.579 1.00 0.00 H new ATOM 0 HD2 PHE A 57 0.879 -18.380 -1.145 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -1.705 -21.663 -3.741 1.00 0.00 H new ATOM 0 HE2 PHE A 57 0.617 -20.674 -0.306 1.00 0.00 H new ATOM 0 HZ PHE A 57 -0.681 -22.319 -1.600 1.00 0.00 H new ATOM 870 N THR A 58 -0.758 -14.050 -2.422 1.00 0.00 N ATOM 871 CA THR A 58 -0.445 -12.652 -2.690 1.00 0.00 C ATOM 872 C THR A 58 1.055 -12.448 -2.866 1.00 0.00 C ATOM 873 O THR A 58 1.560 -11.334 -2.728 1.00 0.00 O ATOM 874 CB THR A 58 -0.946 -11.737 -1.556 1.00 0.00 C ATOM 875 OG1 THR A 58 -0.765 -10.364 -1.918 1.00 0.00 O ATOM 876 CG2 THR A 58 -0.206 -12.027 -0.260 1.00 0.00 C ATOM 0 H THR A 58 -0.870 -14.275 -1.434 1.00 0.00 H new ATOM 0 HA THR A 58 -0.956 -12.386 -3.615 1.00 0.00 H new ATOM 0 HB THR A 58 -2.007 -11.934 -1.402 1.00 0.00 H new ATOM 0 HG1 THR A 58 0.106 -10.253 -2.354 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.577 -11.369 0.526 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.371 -13.065 0.028 1.00 0.00 H new ATOM 0 HG23 THR A 58 0.861 -11.855 -0.404 1.00 0.00 H new ATOM 884 N ARG A 59 1.763 -13.531 -3.171 1.00 0.00 N ATOM 885 CA ARG A 59 3.207 -13.471 -3.365 1.00 0.00 C ATOM 886 C ARG A 59 3.680 -14.598 -4.278 1.00 0.00 C ATOM 887 O ARG A 59 3.579 -15.775 -3.931 1.00 0.00 O ATOM 888 CB ARG A 59 3.928 -13.554 -2.019 1.00 0.00 C ATOM 889 CG ARG A 59 3.406 -14.659 -1.115 1.00 0.00 C ATOM 890 CD ARG A 59 2.324 -14.148 -0.177 1.00 0.00 C ATOM 891 NE ARG A 59 2.788 -13.025 0.633 1.00 0.00 N ATOM 892 CZ ARG A 59 3.452 -13.168 1.774 1.00 0.00 C ATOM 893 NH1 ARG A 59 3.730 -14.379 2.237 1.00 0.00 N ATOM 894 NH2 ARG A 59 3.841 -12.097 2.456 1.00 0.00 N ATOM 0 H ARG A 59 1.360 -14.461 -3.289 1.00 0.00 H new ATOM 0 HA ARG A 59 3.445 -12.519 -3.839 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.992 -13.713 -2.196 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.830 -12.598 -1.504 1.00 0.00 H new ATOM 0 HG2 ARG A 59 3.007 -15.471 -1.724 1.00 0.00 H new ATOM 0 HG3 ARG A 59 4.229 -15.072 -0.532 1.00 0.00 H new ATOM 0 HD2 ARG A 59 1.455 -13.841 -0.759 1.00 0.00 H new ATOM 0 HD3 ARG A 59 1.999 -14.957 0.477 1.00 0.00 H new ATOM 0 HE ARG A 59 2.591 -12.080 0.305 1.00 0.00 H new ATOM 0 HH11 ARG A 59 3.434 -15.205 1.716 1.00 0.00 H new ATOM 0 HH12 ARG A 59 4.240 -14.485 3.114 1.00 0.00 H new ATOM 0 HH21 ARG A 59 3.630 -11.163 2.103 1.00 0.00 H new ATOM 0 HH22 ARG A 59 4.351 -12.208 3.332 1.00 0.00 H new ATOM 908 N ARG A 60 4.196 -14.229 -5.446 1.00 0.00 N ATOM 909 CA ARG A 60 4.683 -15.209 -6.409 1.00 0.00 C ATOM 910 C ARG A 60 5.718 -16.132 -5.771 1.00 0.00 C ATOM 911 O ARG A 60 5.517 -17.342 -5.689 1.00 0.00 O ATOM 912 CB ARG A 60 5.293 -14.504 -7.622 1.00 0.00 C ATOM 913 CG ARG A 60 6.032 -15.441 -8.564 1.00 0.00 C ATOM 914 CD ARG A 60 5.946 -14.964 -10.005 1.00 0.00 C ATOM 915 NE ARG A 60 4.582 -15.025 -10.522 1.00 0.00 N ATOM 916 CZ ARG A 60 4.279 -14.919 -11.811 1.00 0.00 C ATOM 917 NH1 ARG A 60 5.239 -14.747 -12.709 1.00 0.00 N ATOM 918 NH2 ARG A 60 3.013 -14.984 -12.204 1.00 0.00 N ATOM 0 H ARG A 60 4.287 -13.259 -5.748 1.00 0.00 H new ATOM 0 HA ARG A 60 3.836 -15.812 -6.735 1.00 0.00 H new ATOM 0 HB2 ARG A 60 4.501 -13.998 -8.174 1.00 0.00 H new ATOM 0 HB3 ARG A 60 5.982 -13.734 -7.275 1.00 0.00 H new ATOM 0 HG2 ARG A 60 7.078 -15.510 -8.264 1.00 0.00 H new ATOM 0 HG3 ARG A 60 5.611 -16.444 -8.486 1.00 0.00 H new ATOM 0 HD2 ARG A 60 6.313 -13.940 -10.070 1.00 0.00 H new ATOM 0 HD3 ARG A 60 6.598 -15.576 -10.629 1.00 0.00 H new ATOM 0 HE ARG A 60 3.820 -15.156 -9.857 1.00 0.00 H new ATOM 0 HH11 ARG A 60 6.213 -14.696 -12.411 1.00 0.00 H new ATOM 0 HH12 ARG A 60 5.004 -14.666 -13.698 1.00 0.00 H new ATOM 0 HH21 ARG A 60 2.272 -15.115 -11.516 1.00 0.00 H new ATOM 0 HH22 ARG A 60 2.782 -14.902 -13.194 1.00 0.00 H new ATOM 932 N ASN A 61 6.824 -15.549 -5.321 1.00 0.00 N ATOM 933 CA ASN A 61 7.891 -16.319 -4.690 1.00 0.00 C ATOM 934 C ASN A 61 7.321 -17.492 -3.899 1.00 0.00 C ATOM 935 O ASN A 61 7.594 -18.653 -4.203 1.00 0.00 O ATOM 936 CB ASN A 61 8.720 -15.422 -3.769 1.00 0.00 C ATOM 937 CG ASN A 61 9.308 -16.183 -2.597 1.00 0.00 C ATOM 938 OD1 ASN A 61 9.741 -17.326 -2.739 1.00 0.00 O ATOM 939 ND2 ASN A 61 9.326 -15.550 -1.429 1.00 0.00 N ATOM 0 H ASN A 61 7.005 -14.547 -5.381 1.00 0.00 H new ATOM 0 HA ASN A 61 8.534 -16.713 -5.477 1.00 0.00 H new ATOM 0 HB2 ASN A 61 9.526 -14.963 -4.342 1.00 0.00 H new ATOM 0 HB3 ASN A 61 8.094 -14.612 -3.395 1.00 0.00 H new ATOM 0 HD21 ASN A 61 9.710 -16.012 -0.604 1.00 0.00 H new ATOM 0 HD22 ASN A 61 8.956 -14.602 -1.357 1.00 0.00 H new ATOM 946 N THR A 62 6.525 -17.180 -2.880 1.00 0.00 N ATOM 947 CA THR A 62 5.916 -18.207 -2.044 1.00 0.00 C ATOM 948 C THR A 62 5.134 -19.209 -2.885 1.00 0.00 C ATOM 949 O THR A 62 5.438 -20.401 -2.888 1.00 0.00 O ATOM 950 CB THR A 62 4.974 -17.590 -0.993 1.00 0.00 C ATOM 951 OG1 THR A 62 5.713 -16.734 -0.114 1.00 0.00 O ATOM 952 CG2 THR A 62 4.279 -18.676 -0.186 1.00 0.00 C ATOM 0 H THR A 62 6.287 -16.224 -2.614 1.00 0.00 H new ATOM 0 HA THR A 62 6.730 -18.722 -1.534 1.00 0.00 H new ATOM 0 HB THR A 62 4.216 -17.006 -1.515 1.00 0.00 H new ATOM 0 HG1 THR A 62 5.207 -16.601 0.715 1.00 0.00 H new ATOM 0 HG21 THR A 62 3.619 -18.216 0.550 1.00 0.00 H new ATOM 0 HG22 THR A 62 3.694 -19.308 -0.854 1.00 0.00 H new ATOM 0 HG23 THR A 62 5.026 -19.283 0.326 1.00 0.00 H new ATOM 960 N MET A 63 4.127 -18.717 -3.599 1.00 0.00 N ATOM 961 CA MET A 63 3.302 -19.570 -4.446 1.00 0.00 C ATOM 962 C MET A 63 4.165 -20.556 -5.228 1.00 0.00 C ATOM 963 O MET A 63 4.008 -21.769 -5.100 1.00 0.00 O ATOM 964 CB MET A 63 2.475 -18.720 -5.412 1.00 0.00 C ATOM 965 CG MET A 63 1.399 -19.505 -6.144 1.00 0.00 C ATOM 966 SD MET A 63 2.044 -20.411 -7.563 1.00 0.00 S ATOM 967 CE MET A 63 1.647 -19.282 -8.896 1.00 0.00 C ATOM 0 H MET A 63 3.863 -17.732 -3.608 1.00 0.00 H new ATOM 0 HA MET A 63 2.627 -20.135 -3.803 1.00 0.00 H new ATOM 0 HB2 MET A 63 2.006 -17.907 -4.858 1.00 0.00 H new ATOM 0 HB3 MET A 63 3.142 -18.264 -6.144 1.00 0.00 H new ATOM 0 HG2 MET A 63 0.932 -20.206 -5.452 1.00 0.00 H new ATOM 0 HG3 MET A 63 0.620 -18.820 -6.479 1.00 0.00 H new ATOM 0 HE1 MET A 63 1.985 -19.704 -9.843 1.00 0.00 H new ATOM 0 HE2 MET A 63 0.569 -19.126 -8.932 1.00 0.00 H new ATOM 0 HE3 MET A 63 2.146 -18.328 -8.725 1.00 0.00 H new ATOM 977 N ALA A 64 5.075 -20.025 -6.039 1.00 0.00 N ATOM 978 CA ALA A 64 5.963 -20.858 -6.840 1.00 0.00 C ATOM 979 C ALA A 64 6.470 -22.051 -6.036 1.00 0.00 C ATOM 980 O ALA A 64 6.427 -23.189 -6.503 1.00 0.00 O ATOM 981 CB ALA A 64 7.132 -20.035 -7.360 1.00 0.00 C ATOM 0 H ALA A 64 5.216 -19.022 -6.158 1.00 0.00 H new ATOM 0 HA ALA A 64 5.395 -21.240 -7.689 1.00 0.00 H new ATOM 0 HB1 ALA A 64 7.787 -20.670 -7.957 1.00 0.00 H new ATOM 0 HB2 ALA A 64 6.756 -19.219 -7.978 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.691 -19.625 -6.519 1.00 0.00 H new ATOM 987 N ARG A 65 6.950 -21.783 -4.826 1.00 0.00 N ATOM 988 CA ARG A 65 7.467 -22.834 -3.959 1.00 0.00 C ATOM 989 C ARG A 65 6.359 -23.807 -3.564 1.00 0.00 C ATOM 990 O ARG A 65 6.542 -25.024 -3.610 1.00 0.00 O ATOM 991 CB ARG A 65 8.098 -22.226 -2.705 1.00 0.00 C ATOM 992 CG ARG A 65 9.333 -21.388 -2.989 1.00 0.00 C ATOM 993 CD ARG A 65 10.177 -21.197 -1.739 1.00 0.00 C ATOM 994 NE ARG A 65 11.122 -22.293 -1.544 1.00 0.00 N ATOM 995 CZ ARG A 65 11.637 -22.619 -0.364 1.00 0.00 C ATOM 996 NH1 ARG A 65 11.299 -21.937 0.721 1.00 0.00 N ATOM 997 NH2 ARG A 65 12.492 -23.630 -0.268 1.00 0.00 N ATOM 0 H ARG A 65 6.991 -20.846 -4.424 1.00 0.00 H new ATOM 0 HA ARG A 65 8.230 -23.383 -4.511 1.00 0.00 H new ATOM 0 HB2 ARG A 65 7.357 -21.606 -2.200 1.00 0.00 H new ATOM 0 HB3 ARG A 65 8.364 -23.029 -2.017 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.931 -21.870 -3.763 1.00 0.00 H new ATOM 0 HG3 ARG A 65 9.032 -20.415 -3.378 1.00 0.00 H new ATOM 0 HD2 ARG A 65 10.723 -20.256 -1.810 1.00 0.00 H new ATOM 0 HD3 ARG A 65 9.525 -21.122 -0.869 1.00 0.00 H new ATOM 0 HE ARG A 65 11.402 -22.838 -2.359 1.00 0.00 H new ATOM 0 HH11 ARG A 65 10.642 -21.160 0.651 1.00 0.00 H new ATOM 0 HH12 ARG A 65 11.696 -22.189 1.626 1.00 0.00 H new ATOM 0 HH21 ARG A 65 12.754 -24.157 -1.101 1.00 0.00 H new ATOM 0 HH22 ARG A 65 12.887 -23.880 0.639 1.00 0.00 H new ATOM 1011 N HIS A 66 5.211 -23.262 -3.176 1.00 0.00 N ATOM 1012 CA HIS A 66 4.073 -24.081 -2.773 1.00 0.00 C ATOM 1013 C HIS A 66 3.766 -25.140 -3.828 1.00 0.00 C ATOM 1014 O HIS A 66 3.652 -26.325 -3.516 1.00 0.00 O ATOM 1015 CB HIS A 66 2.843 -23.204 -2.541 1.00 0.00 C ATOM 1016 CG HIS A 66 1.547 -23.945 -2.662 1.00 0.00 C ATOM 1017 ND1 HIS A 66 1.168 -24.945 -1.791 1.00 0.00 N ATOM 1018 CD2 HIS A 66 0.539 -23.827 -3.558 1.00 0.00 C ATOM 1019 CE1 HIS A 66 -0.016 -25.410 -2.147 1.00 0.00 C ATOM 1020 NE2 HIS A 66 -0.420 -24.748 -3.216 1.00 0.00 N ATOM 0 H HIS A 66 5.044 -22.257 -3.132 1.00 0.00 H new ATOM 0 HA HIS A 66 4.331 -24.585 -1.841 1.00 0.00 H new ATOM 0 HB2 HIS A 66 2.906 -22.759 -1.548 1.00 0.00 H new ATOM 0 HB3 HIS A 66 2.851 -22.384 -3.259 1.00 0.00 H new ATOM 0 HD1 HIS A 66 1.716 -25.274 -0.996 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.497 -23.137 -4.388 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -0.561 -26.198 -1.648 1.00 0.00 H new ATOM 1028 N ALA A 67 3.632 -24.704 -5.076 1.00 0.00 N ATOM 1029 CA ALA A 67 3.340 -25.614 -6.176 1.00 0.00 C ATOM 1030 C ALA A 67 4.227 -26.853 -6.115 1.00 0.00 C ATOM 1031 O ALA A 67 3.749 -27.978 -6.256 1.00 0.00 O ATOM 1032 CB ALA A 67 3.513 -24.903 -7.510 1.00 0.00 C ATOM 0 H ALA A 67 3.721 -23.726 -5.350 1.00 0.00 H new ATOM 0 HA ALA A 67 2.303 -25.937 -6.081 1.00 0.00 H new ATOM 0 HB1 ALA A 67 3.292 -25.595 -8.323 1.00 0.00 H new ATOM 0 HB2 ALA A 67 2.832 -24.054 -7.561 1.00 0.00 H new ATOM 0 HB3 ALA A 67 4.540 -24.550 -7.604 1.00 0.00 H new ATOM 1038 N ASP A 68 5.521 -26.637 -5.906 1.00 0.00 N ATOM 1039 CA ASP A 68 6.476 -27.736 -5.826 1.00 0.00 C ATOM 1040 C ASP A 68 6.039 -28.761 -4.783 1.00 0.00 C ATOM 1041 O ASP A 68 5.973 -29.957 -5.064 1.00 0.00 O ATOM 1042 CB ASP A 68 7.870 -27.206 -5.485 1.00 0.00 C ATOM 1043 CG ASP A 68 8.523 -26.500 -6.657 1.00 0.00 C ATOM 1044 OD1 ASP A 68 8.764 -27.161 -7.688 1.00 0.00 O ATOM 1045 OD2 ASP A 68 8.794 -25.286 -6.542 1.00 0.00 O ATOM 0 H ASP A 68 5.933 -25.711 -5.789 1.00 0.00 H new ATOM 0 HA ASP A 68 6.510 -28.226 -6.799 1.00 0.00 H new ATOM 0 HB2 ASP A 68 7.798 -26.517 -4.644 1.00 0.00 H new ATOM 0 HB3 ASP A 68 8.502 -28.034 -5.165 1.00 0.00 H new ATOM 1050 N ASN A 69 5.744 -28.283 -3.579 1.00 0.00 N ATOM 1051 CA ASN A 69 5.315 -29.158 -2.493 1.00 0.00 C ATOM 1052 C ASN A 69 3.811 -29.402 -2.554 1.00 0.00 C ATOM 1053 O ASN A 69 3.255 -30.128 -1.729 1.00 0.00 O ATOM 1054 CB ASN A 69 5.691 -28.548 -1.141 1.00 0.00 C ATOM 1055 CG ASN A 69 5.316 -27.082 -1.043 1.00 0.00 C ATOM 1056 OD1 ASN A 69 4.137 -26.736 -0.960 1.00 0.00 O ATOM 1057 ND2 ASN A 69 6.319 -26.213 -1.054 1.00 0.00 N ATOM 0 H ASN A 69 5.794 -27.295 -3.330 1.00 0.00 H new ATOM 0 HA ASN A 69 5.825 -30.115 -2.606 1.00 0.00 H new ATOM 0 HB2 ASN A 69 5.193 -29.101 -0.345 1.00 0.00 H new ATOM 0 HB3 ASN A 69 6.764 -28.657 -0.982 1.00 0.00 H new ATOM 0 HD21 ASN A 69 6.128 -25.213 -0.992 1.00 0.00 H new ATOM 0 HD22 ASN A 69 7.281 -26.545 -1.124 1.00 0.00 H new ATOM 1064 N CYS A 70 3.156 -28.791 -3.536 1.00 0.00 N ATOM 1065 CA CYS A 70 1.716 -28.941 -3.705 1.00 0.00 C ATOM 1066 C CYS A 70 1.384 -30.261 -4.395 1.00 0.00 C ATOM 1067 O CYS A 70 2.068 -30.673 -5.332 1.00 0.00 O ATOM 1068 CB CYS A 70 1.153 -27.773 -4.517 1.00 0.00 C ATOM 1069 SG CYS A 70 -0.663 -27.781 -4.670 1.00 0.00 S ATOM 0 H CYS A 70 3.601 -28.187 -4.227 1.00 0.00 H new ATOM 0 HA CYS A 70 1.257 -28.943 -2.716 1.00 0.00 H new ATOM 0 HB2 CYS A 70 1.464 -26.838 -4.052 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.591 -27.793 -5.515 1.00 0.00 H new ATOM 0 HG CYS A 70 -1.141 -26.658 -4.223 1.00 0.00 H new ATOM 1074 N ALA A 71 0.331 -30.920 -3.924 1.00 0.00 N ATOM 1075 CA ALA A 71 -0.094 -32.192 -4.495 1.00 0.00 C ATOM 1076 C ALA A 71 -1.327 -32.014 -5.375 1.00 0.00 C ATOM 1077 O ALA A 71 -1.389 -32.538 -6.486 1.00 0.00 O ATOM 1078 CB ALA A 71 -0.371 -33.201 -3.391 1.00 0.00 C ATOM 0 H ALA A 71 -0.244 -30.594 -3.147 1.00 0.00 H new ATOM 0 HA ALA A 71 0.715 -32.569 -5.121 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -0.687 -34.146 -3.833 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.536 -33.359 -2.807 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -1.160 -32.822 -2.741 1.00 0.00 H new ATOM 1084 N GLY A 72 -2.308 -31.273 -4.868 1.00 0.00 N ATOM 1085 CA GLY A 72 -3.526 -31.040 -5.621 1.00 0.00 C ATOM 1086 C GLY A 72 -4.637 -30.468 -4.763 1.00 0.00 C ATOM 1087 O GLY A 72 -4.436 -30.121 -3.599 1.00 0.00 O ATOM 0 H GLY A 72 -2.281 -30.830 -3.950 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -3.316 -30.355 -6.443 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -3.860 -31.978 -6.065 1.00 0.00 H new ATOM 1091 N PRO A 73 -5.842 -30.361 -5.342 1.00 0.00 N ATOM 1092 CA PRO A 73 -7.013 -29.826 -4.641 1.00 0.00 C ATOM 1093 C PRO A 73 -7.513 -30.764 -3.548 1.00 0.00 C ATOM 1094 O PRO A 73 -7.674 -31.964 -3.772 1.00 0.00 O ATOM 1095 CB PRO A 73 -8.060 -29.691 -5.750 1.00 0.00 C ATOM 1096 CG PRO A 73 -7.656 -30.694 -6.775 1.00 0.00 C ATOM 1097 CD PRO A 73 -6.155 -30.755 -6.726 1.00 0.00 C ATOM 0 HA PRO A 73 -6.789 -28.889 -4.131 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -9.063 -29.891 -5.374 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -8.070 -28.683 -6.165 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -8.093 -31.669 -6.560 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -8.002 -30.400 -7.766 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -5.786 -31.755 -6.952 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -5.702 -30.077 -7.449 1.00 0.00 H new