USER MOD reduce.3.24.130724 H: found=0, std=0, add=519, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 512 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 40 THR OG1 : rot 140:sc= -3.44! USER MOD Set 1.2: A 77 ASN : amide:sc= -15.6! C(o=-19!,f=-24!) USER MOD Set 2.1: A 37 CYS SG : rot -168:sc= -1.74 USER MOD Set 2.2: A 39 HIS : no HD1:sc= -4! C(o=-11!,f=-12!) USER MOD Set 2.3: A 59 CYS SG : rot 60:sc= -1.3 USER MOD Set 2.4: A 62 CYS SG : rot -116:sc= -4.04! USER MOD Set 3.1: A 18 CYS SG : rot 162:sc= -2.18! USER MOD Set 3.2: A 21 CYS SG : rot -49:sc= 0.0329 USER MOD Set 3.3: A 42 CYS SG : rot -138:sc= -0.186! USER MOD Set 3.4: A 44 GLN :FLIP amide:sc= -0.436 F(o=-5.8,f=-4.2) USER MOD Set 3.5: A 45 CYS SG : rot 84:sc= -1.44 USER MOD Single : A 22 MET CE :methyl -164:sc= -0.0226 (180deg=-0.32) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 1:sc= -0.328 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -177:sc= -0.067 (180deg=-0.0834) USER MOD Single : A 36 HIS :FLIP no HD1:sc= -1.19 F(o=-2.1,f=-1.2) USER MOD Single : A 48 LYS NZ :NH3+ 163:sc= -0.0105 (180deg=-0.168) USER MOD Single : A 63 SER OG : rot -4:sc= 0.149 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 THR OG1 : rot -63:sc= -2.45! USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot -20:sc= 0.512 USER MOD Single : A 73 GLN : amide:sc= -0.548 X(o=-0.55,f=-0.55) USER MOD Single : A 75 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 179 N VAL A 15 -5.866 -5.783 -5.064 1.00 0.00 N ATOM 180 CA VAL A 15 -5.453 -5.682 -3.670 1.00 0.00 C ATOM 181 C VAL A 15 -6.031 -4.432 -3.015 1.00 0.00 C ATOM 182 O VAL A 15 -5.366 -3.773 -2.214 1.00 0.00 O ATOM 183 CB VAL A 15 -3.919 -5.654 -3.539 1.00 0.00 C ATOM 184 CG1 VAL A 15 -3.312 -6.929 -4.105 1.00 0.00 C ATOM 185 CG2 VAL A 15 -3.348 -4.427 -4.234 1.00 0.00 C ATOM 0 HA VAL A 15 -5.837 -6.566 -3.162 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.662 -5.596 -2.481 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.227 -6.892 -4.004 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.698 -7.789 -3.558 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.575 -7.021 -5.159 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.263 -4.423 -4.132 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.613 -4.451 -5.291 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.759 -3.526 -3.778 1.00 0.00 H new ATOM 195 N LEU A 16 -7.273 -4.110 -3.360 1.00 0.00 N ATOM 196 CA LEU A 16 -7.942 -2.938 -2.805 1.00 0.00 C ATOM 197 C LEU A 16 -7.710 -2.840 -1.301 1.00 0.00 C ATOM 198 O LEU A 16 -7.806 -1.761 -0.718 1.00 0.00 O ATOM 199 CB LEU A 16 -9.442 -2.996 -3.099 1.00 0.00 C ATOM 200 CG LEU A 16 -9.832 -3.208 -4.562 1.00 0.00 C ATOM 201 CD1 LEU A 16 -11.314 -3.526 -4.679 1.00 0.00 C ATOM 202 CD2 LEU A 16 -9.481 -1.980 -5.390 1.00 0.00 C ATOM 0 H LEU A 16 -7.837 -4.644 -4.021 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.520 -2.051 -3.277 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -9.877 -3.802 -2.508 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.896 -2.067 -2.754 1.00 0.00 H new ATOM 0 HG LEU A 16 -9.268 -4.057 -4.949 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -11.573 -3.674 -5.727 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -11.537 -4.434 -4.119 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -11.897 -2.698 -4.275 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.765 -2.148 -6.429 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -10.018 -1.114 -5.002 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.408 -1.797 -5.333 1.00 0.00 H new ATOM 214 N GLU A 17 -7.402 -3.975 -0.679 1.00 0.00 N ATOM 215 CA GLU A 17 -7.155 -4.015 0.757 1.00 0.00 C ATOM 216 C GLU A 17 -5.672 -4.222 1.049 1.00 0.00 C ATOM 217 O GLU A 17 -4.954 -4.842 0.263 1.00 0.00 O ATOM 218 CB GLU A 17 -7.975 -5.132 1.407 1.00 0.00 C ATOM 219 CG GLU A 17 -9.336 -4.677 1.906 1.00 0.00 C ATOM 220 CD GLU A 17 -10.374 -5.782 1.858 1.00 0.00 C ATOM 221 OE1 GLU A 17 -10.298 -6.628 0.943 1.00 0.00 O ATOM 222 OE2 GLU A 17 -11.261 -5.799 2.736 1.00 0.00 O ATOM 0 H GLU A 17 -7.318 -4.877 -1.147 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.460 -3.057 1.179 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.113 -5.937 0.685 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.411 -5.546 2.243 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.241 -4.317 2.930 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.678 -3.836 1.302 1.00 0.00 H new ATOM 229 N CYS A 18 -5.219 -3.699 2.183 1.00 0.00 N ATOM 230 CA CYS A 18 -3.821 -3.824 2.579 1.00 0.00 C ATOM 231 C CYS A 18 -3.474 -5.276 2.895 1.00 0.00 C ATOM 232 O CYS A 18 -4.214 -5.983 3.579 1.00 0.00 O ATOM 233 CB CYS A 18 -3.534 -2.943 3.796 1.00 0.00 C ATOM 234 SG CYS A 18 -1.799 -2.986 4.352 1.00 0.00 S ATOM 0 H CYS A 18 -5.800 -3.184 2.845 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.201 -3.494 1.745 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.803 -1.914 3.558 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.176 -3.258 4.619 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.559 -1.954 5.105 1.00 0.00 H new ATOM 239 N PRO A 19 -2.320 -5.732 2.386 1.00 0.00 N ATOM 240 CA PRO A 19 -1.847 -7.103 2.601 1.00 0.00 C ATOM 241 C PRO A 19 -1.421 -7.350 4.044 1.00 0.00 C ATOM 242 O PRO A 19 -1.005 -8.453 4.398 1.00 0.00 O ATOM 243 CB PRO A 19 -0.644 -7.215 1.661 1.00 0.00 C ATOM 244 CG PRO A 19 -0.163 -5.815 1.494 1.00 0.00 C ATOM 245 CD PRO A 19 -1.388 -4.945 1.561 1.00 0.00 C ATOM 0 HA PRO A 19 -2.627 -7.839 2.406 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.132 -7.852 2.085 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.928 -7.653 0.704 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.547 -5.550 2.278 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.352 -5.690 0.542 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.170 -3.978 2.013 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.796 -4.749 0.570 1.00 0.00 H new ATOM 253 N ILE A 20 -1.528 -6.316 4.872 1.00 0.00 N ATOM 254 CA ILE A 20 -1.155 -6.422 6.277 1.00 0.00 C ATOM 255 C ILE A 20 -2.381 -6.332 7.180 1.00 0.00 C ATOM 256 O ILE A 20 -2.844 -7.338 7.720 1.00 0.00 O ATOM 257 CB ILE A 20 -0.154 -5.323 6.679 1.00 0.00 C ATOM 258 CG1 ILE A 20 1.091 -5.388 5.791 1.00 0.00 C ATOM 259 CG2 ILE A 20 0.227 -5.462 8.145 1.00 0.00 C ATOM 260 CD1 ILE A 20 2.150 -4.373 6.161 1.00 0.00 C ATOM 0 H ILE A 20 -1.870 -5.396 4.594 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.683 -7.396 6.405 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.628 -4.352 6.539 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.520 -6.388 5.853 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.796 -5.232 4.753 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.935 -4.678 8.413 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.666 -5.371 8.763 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.686 -6.437 8.311 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.003 -4.476 5.491 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.738 -3.368 6.071 1.00 0.00 H new ATOM 0 HD13 ILE A 20 2.473 -4.542 7.188 1.00 0.00 H new ATOM 272 N CYS A 21 -2.904 -5.121 7.339 1.00 0.00 N ATOM 273 CA CYS A 21 -4.077 -4.898 8.175 1.00 0.00 C ATOM 274 C CYS A 21 -5.338 -5.426 7.495 1.00 0.00 C ATOM 275 O CYS A 21 -6.288 -5.837 8.160 1.00 0.00 O ATOM 276 CB CYS A 21 -4.236 -3.407 8.480 1.00 0.00 C ATOM 277 SG CYS A 21 -4.168 -2.335 7.008 1.00 0.00 S ATOM 0 H CYS A 21 -2.534 -4.278 6.899 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.934 -5.440 9.110 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.188 -3.250 8.987 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.452 -3.103 9.174 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.127 -2.644 6.294 1.00 0.00 H new ATOM 282 N MET A 22 -5.337 -5.411 6.166 1.00 0.00 N ATOM 283 CA MET A 22 -6.479 -5.889 5.396 1.00 0.00 C ATOM 284 C MET A 22 -7.666 -4.941 5.538 1.00 0.00 C ATOM 285 O MET A 22 -8.811 -5.379 5.651 1.00 0.00 O ATOM 286 CB MET A 22 -6.877 -7.294 5.853 1.00 0.00 C ATOM 287 CG MET A 22 -5.707 -8.261 5.932 1.00 0.00 C ATOM 288 SD MET A 22 -4.953 -8.573 4.324 1.00 0.00 S ATOM 289 CE MET A 22 -6.246 -9.517 3.521 1.00 0.00 C ATOM 0 H MET A 22 -4.558 -5.073 5.600 1.00 0.00 H new ATOM 0 HA MET A 22 -6.188 -5.924 4.346 1.00 0.00 H new ATOM 0 HB2 MET A 22 -7.350 -7.228 6.833 1.00 0.00 H new ATOM 0 HB3 MET A 22 -7.622 -7.694 5.165 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.954 -7.859 6.610 1.00 0.00 H new ATOM 0 HG3 MET A 22 -6.049 -9.204 6.358 1.00 0.00 H new ATOM 0 HE1 MET A 22 -5.838 -10.022 2.646 1.00 0.00 H new ATOM 0 HE2 MET A 22 -6.641 -10.258 4.216 1.00 0.00 H new ATOM 0 HE3 MET A 22 -7.047 -8.846 3.211 1.00 0.00 H new ATOM 299 N GLU A 23 -7.384 -3.642 5.532 1.00 0.00 N ATOM 300 CA GLU A 23 -8.430 -2.634 5.661 1.00 0.00 C ATOM 301 C GLU A 23 -8.512 -1.772 4.405 1.00 0.00 C ATOM 302 O GLU A 23 -7.524 -1.167 3.988 1.00 0.00 O ATOM 303 CB GLU A 23 -8.169 -1.751 6.883 1.00 0.00 C ATOM 304 CG GLU A 23 -8.653 -2.359 8.189 1.00 0.00 C ATOM 305 CD GLU A 23 -8.513 -1.409 9.362 1.00 0.00 C ATOM 306 OE1 GLU A 23 -9.118 -0.318 9.318 1.00 0.00 O ATOM 307 OE2 GLU A 23 -7.799 -1.758 10.326 1.00 0.00 O ATOM 0 H GLU A 23 -6.441 -3.263 5.439 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.382 -3.149 5.790 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.099 -1.556 6.958 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.659 -0.789 6.737 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -9.698 -2.650 8.085 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -8.088 -3.268 8.393 1.00 0.00 H new ATOM 314 N SER A 24 -9.698 -1.720 3.806 1.00 0.00 N ATOM 315 CA SER A 24 -9.909 -0.936 2.595 1.00 0.00 C ATOM 316 C SER A 24 -9.072 0.339 2.621 1.00 0.00 C ATOM 317 O SER A 24 -9.039 1.054 3.622 1.00 0.00 O ATOM 318 CB SER A 24 -11.390 -0.584 2.442 1.00 0.00 C ATOM 319 OG SER A 24 -11.567 0.500 1.547 1.00 0.00 O ATOM 0 H SER A 24 -10.527 -2.212 4.140 1.00 0.00 H new ATOM 0 HA SER A 24 -9.596 -1.538 1.742 1.00 0.00 H new ATOM 0 HB2 SER A 24 -11.938 -1.453 2.078 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.809 -0.328 3.415 1.00 0.00 H new ATOM 0 HG SER A 24 -12.522 0.704 1.465 1.00 0.00 H new ATOM 325 N PHE A 25 -8.395 0.618 1.511 1.00 0.00 N ATOM 326 CA PHE A 25 -7.557 1.806 1.405 1.00 0.00 C ATOM 327 C PHE A 25 -8.410 3.070 1.342 1.00 0.00 C ATOM 328 O PHE A 25 -9.069 3.339 0.338 1.00 0.00 O ATOM 329 CB PHE A 25 -6.664 1.717 0.166 1.00 0.00 C ATOM 330 CG PHE A 25 -5.566 0.701 0.290 1.00 0.00 C ATOM 331 CD1 PHE A 25 -4.658 0.766 1.334 1.00 0.00 C ATOM 332 CD2 PHE A 25 -5.441 -0.321 -0.638 1.00 0.00 C ATOM 333 CE1 PHE A 25 -3.646 -0.168 1.450 1.00 0.00 C ATOM 334 CE2 PHE A 25 -4.431 -1.258 -0.527 1.00 0.00 C ATOM 335 CZ PHE A 25 -3.533 -1.182 0.519 1.00 0.00 C ATOM 0 H PHE A 25 -8.411 0.037 0.673 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.929 1.857 2.294 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.280 1.471 -0.699 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.223 2.695 -0.025 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.742 1.556 2.066 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.141 -0.386 -1.458 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.944 -0.105 2.268 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.344 -2.049 -1.258 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.744 -1.914 0.609 1.00 0.00 H new ATOM 345 N THR A 26 -8.392 3.843 2.424 1.00 0.00 N ATOM 346 CA THR A 26 -9.164 5.078 2.493 1.00 0.00 C ATOM 347 C THR A 26 -8.250 6.298 2.509 1.00 0.00 C ATOM 348 O THR A 26 -7.557 6.552 3.494 1.00 0.00 O ATOM 349 CB THR A 26 -10.063 5.108 3.743 1.00 0.00 C ATOM 350 OG1 THR A 26 -9.277 5.397 4.905 1.00 0.00 O ATOM 351 CG2 THR A 26 -10.779 3.778 3.927 1.00 0.00 C ATOM 0 H THR A 26 -7.852 3.636 3.264 1.00 0.00 H new ATOM 0 HA THR A 26 -9.791 5.109 1.602 1.00 0.00 H new ATOM 0 HB THR A 26 -10.811 5.889 3.607 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.341 5.523 4.644 1.00 0.00 H new ATOM 0 HG21 THR A 26 -11.408 3.823 4.816 1.00 0.00 H new ATOM 0 HG22 THR A 26 -11.399 3.575 3.054 1.00 0.00 H new ATOM 0 HG23 THR A 26 -10.044 2.982 4.043 1.00 0.00 H new ATOM 359 N GLU A 27 -8.254 7.049 1.412 1.00 0.00 N ATOM 360 CA GLU A 27 -7.424 8.243 1.302 1.00 0.00 C ATOM 361 C GLU A 27 -7.508 9.083 2.573 1.00 0.00 C ATOM 362 O GLU A 27 -6.628 9.898 2.849 1.00 0.00 O ATOM 363 CB GLU A 27 -7.853 9.079 0.095 1.00 0.00 C ATOM 364 CG GLU A 27 -9.239 9.686 0.236 1.00 0.00 C ATOM 365 CD GLU A 27 -9.900 9.949 -1.103 1.00 0.00 C ATOM 366 OE1 GLU A 27 -9.564 10.968 -1.741 1.00 0.00 O ATOM 367 OE2 GLU A 27 -10.754 9.134 -1.513 1.00 0.00 O ATOM 0 H GLU A 27 -8.822 6.852 0.588 1.00 0.00 H new ATOM 0 HA GLU A 27 -6.390 7.925 1.166 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -7.129 9.879 -0.058 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.829 8.453 -0.797 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.867 9.015 0.822 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -9.167 10.621 0.791 1.00 0.00 H new ATOM 374 N GLU A 28 -8.573 8.878 3.342 1.00 0.00 N ATOM 375 CA GLU A 28 -8.772 9.618 4.582 1.00 0.00 C ATOM 376 C GLU A 28 -7.717 9.239 5.618 1.00 0.00 C ATOM 377 O GLU A 28 -7.117 10.105 6.252 1.00 0.00 O ATOM 378 CB GLU A 28 -10.171 9.351 5.142 1.00 0.00 C ATOM 379 CG GLU A 28 -10.662 10.429 6.094 1.00 0.00 C ATOM 380 CD GLU A 28 -12.100 10.216 6.525 1.00 0.00 C ATOM 381 OE1 GLU A 28 -13.011 10.566 5.746 1.00 0.00 O ATOM 382 OE2 GLU A 28 -12.313 9.699 7.641 1.00 0.00 O ATOM 0 H GLU A 28 -9.310 8.206 3.128 1.00 0.00 H new ATOM 0 HA GLU A 28 -8.673 10.681 4.360 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -10.874 9.262 4.314 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -10.168 8.393 5.662 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -10.022 10.449 6.976 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -10.571 11.403 5.612 1.00 0.00 H new ATOM 389 N GLN A 29 -7.499 7.938 5.782 1.00 0.00 N ATOM 390 CA GLN A 29 -6.517 7.444 6.741 1.00 0.00 C ATOM 391 C GLN A 29 -5.566 6.450 6.083 1.00 0.00 C ATOM 392 O GLN A 29 -4.419 6.782 5.777 1.00 0.00 O ATOM 393 CB GLN A 29 -7.221 6.784 7.928 1.00 0.00 C ATOM 394 CG GLN A 29 -8.633 6.316 7.615 1.00 0.00 C ATOM 395 CD GLN A 29 -9.447 6.041 8.865 1.00 0.00 C ATOM 396 OE1 GLN A 29 -9.236 5.039 9.548 1.00 0.00 O ATOM 397 NE2 GLN A 29 -10.383 6.932 9.170 1.00 0.00 N ATOM 0 H GLN A 29 -7.988 7.208 5.264 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.935 8.294 7.098 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.630 5.931 8.262 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.257 7.491 8.757 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.138 7.074 7.016 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -8.586 5.411 7.010 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.523 7.748 8.575 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.962 6.800 9.999 1.00 0.00 H new ATOM 406 N LEU A 30 -6.047 5.231 5.868 1.00 0.00 N ATOM 407 CA LEU A 30 -5.239 4.188 5.246 1.00 0.00 C ATOM 408 C LEU A 30 -4.902 4.548 3.802 1.00 0.00 C ATOM 409 O LEU A 30 -5.481 3.999 2.864 1.00 0.00 O ATOM 410 CB LEU A 30 -5.976 2.849 5.291 1.00 0.00 C ATOM 411 CG LEU A 30 -6.460 2.395 6.669 1.00 0.00 C ATOM 412 CD1 LEU A 30 -7.261 1.107 6.556 1.00 0.00 C ATOM 413 CD2 LEU A 30 -5.282 2.211 7.614 1.00 0.00 C ATOM 0 H LEU A 30 -6.993 4.940 6.115 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.308 4.102 5.806 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.838 2.909 4.627 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.316 2.080 4.888 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.110 3.169 7.077 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.597 0.799 7.546 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.126 1.272 5.914 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.634 0.325 6.126 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.645 1.888 8.590 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.606 1.457 7.210 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.749 3.156 7.720 1.00 0.00 H new ATOM 425 N ARG A 31 -3.962 5.472 3.632 1.00 0.00 N ATOM 426 CA ARG A 31 -3.548 5.904 2.302 1.00 0.00 C ATOM 427 C ARG A 31 -2.716 4.825 1.614 1.00 0.00 C ATOM 428 O ARG A 31 -1.671 4.403 2.109 1.00 0.00 O ATOM 429 CB ARG A 31 -2.744 7.203 2.392 1.00 0.00 C ATOM 430 CG ARG A 31 -3.597 8.456 2.277 1.00 0.00 C ATOM 431 CD ARG A 31 -3.937 9.026 3.645 1.00 0.00 C ATOM 432 NE ARG A 31 -2.740 9.383 4.402 1.00 0.00 N ATOM 433 CZ ARG A 31 -2.701 10.366 5.295 1.00 0.00 C ATOM 434 NH1 ARG A 31 -3.787 11.086 5.540 1.00 0.00 N ATOM 435 NH2 ARG A 31 -1.575 10.631 5.944 1.00 0.00 N ATOM 0 H ARG A 31 -3.473 5.936 4.398 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.445 6.080 1.709 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.209 7.224 3.341 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.993 7.211 1.602 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.066 9.206 1.691 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.516 8.223 1.740 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.566 9.908 3.524 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.518 8.295 4.208 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.887 8.848 4.236 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.655 10.886 5.043 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.755 11.840 6.226 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.737 10.080 5.758 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.547 11.386 6.629 1.00 0.00 H new ATOM 449 N PRO A 32 -3.190 4.367 0.446 1.00 0.00 N ATOM 450 CA PRO A 32 -2.506 3.332 -0.334 1.00 0.00 C ATOM 451 C PRO A 32 -1.204 3.835 -0.948 1.00 0.00 C ATOM 452 O PRO A 32 -1.214 4.620 -1.896 1.00 0.00 O ATOM 453 CB PRO A 32 -3.517 2.990 -1.432 1.00 0.00 C ATOM 454 CG PRO A 32 -4.351 4.216 -1.575 1.00 0.00 C ATOM 455 CD PRO A 32 -4.430 4.825 -0.203 1.00 0.00 C ATOM 0 HA PRO A 32 -2.220 2.480 0.282 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.016 2.741 -2.367 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.124 2.128 -1.156 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -3.904 4.911 -2.285 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.344 3.971 -1.951 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.481 5.913 -0.249 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.315 4.486 0.337 1.00 0.00 H new ATOM 463 N LYS A 33 -0.083 3.377 -0.402 1.00 0.00 N ATOM 464 CA LYS A 33 1.229 3.778 -0.896 1.00 0.00 C ATOM 465 C LYS A 33 1.935 2.610 -1.577 1.00 0.00 C ATOM 466 O LYS A 33 1.992 1.505 -1.035 1.00 0.00 O ATOM 467 CB LYS A 33 2.090 4.307 0.253 1.00 0.00 C ATOM 468 CG LYS A 33 1.370 5.307 1.142 1.00 0.00 C ATOM 469 CD LYS A 33 1.039 6.585 0.389 1.00 0.00 C ATOM 470 CE LYS A 33 2.102 7.650 0.604 1.00 0.00 C ATOM 471 NZ LYS A 33 1.774 8.537 1.755 1.00 0.00 N ATOM 0 H LYS A 33 -0.057 2.727 0.384 1.00 0.00 H new ATOM 0 HA LYS A 33 1.085 4.571 -1.630 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.424 3.467 0.862 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.983 4.777 -0.160 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.452 4.861 1.524 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.993 5.543 2.005 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.950 6.368 -0.676 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.072 6.963 0.720 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.066 7.171 0.778 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.203 8.250 -0.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.497 9.281 1.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.843 8.974 1.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.753 7.976 2.631 1.00 0.00 H new ATOM 485 N LEU A 34 2.471 2.860 -2.766 1.00 0.00 N ATOM 486 CA LEU A 34 3.175 1.829 -3.521 1.00 0.00 C ATOM 487 C LEU A 34 4.677 1.894 -3.261 1.00 0.00 C ATOM 488 O LEU A 34 5.307 2.935 -3.453 1.00 0.00 O ATOM 489 CB LEU A 34 2.897 1.986 -5.017 1.00 0.00 C ATOM 490 CG LEU A 34 3.053 0.722 -5.864 1.00 0.00 C ATOM 491 CD1 LEU A 34 2.492 -0.486 -5.130 1.00 0.00 C ATOM 492 CD2 LEU A 34 2.367 0.895 -7.211 1.00 0.00 C ATOM 0 H LEU A 34 2.432 3.768 -3.229 1.00 0.00 H new ATOM 0 HA LEU A 34 2.810 0.857 -3.190 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.880 2.359 -5.140 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.567 2.750 -5.413 1.00 0.00 H new ATOM 0 HG LEU A 34 4.116 0.554 -6.038 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.612 -1.376 -5.748 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.028 -0.622 -4.191 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.433 -0.327 -4.924 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.488 -0.014 -7.800 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.306 1.089 -7.057 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.815 1.734 -7.742 1.00 0.00 H new ATOM 504 N LEU A 35 5.245 0.775 -2.826 1.00 0.00 N ATOM 505 CA LEU A 35 6.674 0.703 -2.543 1.00 0.00 C ATOM 506 C LEU A 35 7.478 0.546 -3.830 1.00 0.00 C ATOM 507 O LEU A 35 6.936 0.173 -4.871 1.00 0.00 O ATOM 508 CB LEU A 35 6.969 -0.465 -1.599 1.00 0.00 C ATOM 509 CG LEU A 35 6.460 -0.313 -0.165 1.00 0.00 C ATOM 510 CD1 LEU A 35 6.913 -1.487 0.689 1.00 0.00 C ATOM 511 CD2 LEU A 35 6.938 1.002 0.435 1.00 0.00 C ATOM 0 H LEU A 35 4.738 -0.095 -2.662 1.00 0.00 H new ATOM 0 HA LEU A 35 6.971 1.635 -2.063 1.00 0.00 H new ATOM 0 HB2 LEU A 35 6.533 -1.369 -2.024 1.00 0.00 H new ATOM 0 HB3 LEU A 35 8.048 -0.616 -1.566 1.00 0.00 H new ATOM 0 HG LEU A 35 5.370 -0.304 -0.186 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.542 -1.362 1.706 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.520 -2.414 0.271 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.002 -1.528 0.703 1.00 0.00 H new ATOM 0 HD21 LEU A 35 6.566 1.093 1.456 1.00 0.00 H new ATOM 0 HD22 LEU A 35 8.028 1.024 0.443 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.563 1.832 -0.163 1.00 0.00 H new ATOM 523 N HIS A 36 8.774 0.831 -3.751 1.00 0.00 N ATOM 524 CA HIS A 36 9.653 0.719 -4.909 1.00 0.00 C ATOM 525 C HIS A 36 9.701 -0.719 -5.417 1.00 0.00 C ATOM 526 O HIS A 36 10.268 -0.996 -6.475 1.00 0.00 O ATOM 527 CB HIS A 36 11.062 1.194 -4.554 1.00 0.00 C ATOM 528 CG HIS A 36 11.170 2.679 -4.390 1.00 0.00 C ATOM 529 ND1 HIS A 36 10.213 3.625 -4.242 1.00 0.00 N flip ATOM 530 CD2 HIS A 36 12.375 3.349 -4.368 1.00 0.00 C flip ATOM 531 CE1 HIS A 36 10.851 4.836 -4.133 1.00 0.00 C flip ATOM 532 NE2 HIS A 36 12.156 4.642 -4.212 1.00 0.00 N flip ATOM 0 H HIS A 36 9.238 1.141 -2.897 1.00 0.00 H new ATOM 0 HA HIS A 36 9.253 1.353 -5.701 1.00 0.00 H new ATOM 0 HB2 HIS A 36 11.377 0.711 -3.629 1.00 0.00 H new ATOM 0 HB3 HIS A 36 11.752 0.872 -5.333 1.00 0.00 H new ATOM 0 HD2 HIS A 36 13.347 2.888 -4.464 1.00 0.00 H new ATOM 0 HE1 HIS A 36 10.365 5.792 -4.004 1.00 0.00 H new ATOM 0 HE2 HIS A 36 12.872 5.367 -4.161 1.00 0.00 H new ATOM 540 N CYS A 37 9.105 -1.630 -4.656 1.00 0.00 N ATOM 541 CA CYS A 37 9.080 -3.040 -5.028 1.00 0.00 C ATOM 542 C CYS A 37 7.859 -3.355 -5.886 1.00 0.00 C ATOM 543 O CYS A 37 7.963 -4.030 -6.909 1.00 0.00 O ATOM 544 CB CYS A 37 9.078 -3.919 -3.776 1.00 0.00 C ATOM 545 SG CYS A 37 7.705 -3.577 -2.629 1.00 0.00 S ATOM 0 H CYS A 37 8.632 -1.417 -3.777 1.00 0.00 H new ATOM 0 HA CYS A 37 9.976 -3.252 -5.611 1.00 0.00 H new ATOM 0 HB2 CYS A 37 9.032 -4.965 -4.080 1.00 0.00 H new ATOM 0 HB3 CYS A 37 10.021 -3.782 -3.247 1.00 0.00 H new ATOM 0 HG CYS A 37 7.928 -4.174 -1.496 1.00 0.00 H new ATOM 550 N GLY A 38 6.700 -2.861 -5.461 1.00 0.00 N ATOM 551 CA GLY A 38 5.475 -3.100 -6.201 1.00 0.00 C ATOM 552 C GLY A 38 4.292 -3.373 -5.293 1.00 0.00 C ATOM 553 O GLY A 38 3.142 -3.171 -5.682 1.00 0.00 O ATOM 0 H GLY A 38 6.588 -2.299 -4.617 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.257 -2.234 -6.826 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.618 -3.948 -6.870 1.00 0.00 H new ATOM 557 N HIS A 39 4.575 -3.834 -4.079 1.00 0.00 N ATOM 558 CA HIS A 39 3.525 -4.137 -3.113 1.00 0.00 C ATOM 559 C HIS A 39 2.833 -2.860 -2.645 1.00 0.00 C ATOM 560 O HIS A 39 3.467 -1.814 -2.499 1.00 0.00 O ATOM 561 CB HIS A 39 4.107 -4.884 -1.913 1.00 0.00 C ATOM 562 CG HIS A 39 4.463 -6.309 -2.210 1.00 0.00 C ATOM 563 ND1 HIS A 39 5.637 -6.895 -1.785 1.00 0.00 N ATOM 564 CD2 HIS A 39 3.792 -7.265 -2.892 1.00 0.00 C ATOM 565 CE1 HIS A 39 5.672 -8.150 -2.195 1.00 0.00 C ATOM 566 NE2 HIS A 39 4.564 -8.400 -2.869 1.00 0.00 N ATOM 0 H HIS A 39 5.522 -4.006 -3.741 1.00 0.00 H new ATOM 0 HA HIS A 39 2.786 -4.771 -3.603 1.00 0.00 H new ATOM 0 HB2 HIS A 39 4.998 -4.360 -1.566 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.386 -4.861 -1.096 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.828 -7.156 -3.367 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.471 -8.853 -2.010 1.00 0.00 H new ATOM 0 HE2 HIS A 39 4.321 -9.291 -3.302 1.00 0.00 H new ATOM 574 N THR A 40 1.528 -2.952 -2.411 1.00 0.00 N ATOM 575 CA THR A 40 0.749 -1.804 -1.961 1.00 0.00 C ATOM 576 C THR A 40 0.337 -1.957 -0.502 1.00 0.00 C ATOM 577 O THR A 40 -0.384 -2.889 -0.145 1.00 0.00 O ATOM 578 CB THR A 40 -0.514 -1.610 -2.822 1.00 0.00 C ATOM 579 OG1 THR A 40 -0.150 -1.466 -4.199 1.00 0.00 O ATOM 580 CG2 THR A 40 -1.295 -0.387 -2.368 1.00 0.00 C ATOM 0 H THR A 40 0.988 -3.810 -2.526 1.00 0.00 H new ATOM 0 HA THR A 40 1.389 -0.928 -2.065 1.00 0.00 H new ATOM 0 HB THR A 40 -1.147 -2.490 -2.704 1.00 0.00 H new ATOM 0 HG1 THR A 40 -0.790 -1.953 -4.759 1.00 0.00 H new ATOM 0 HG21 THR A 40 -2.182 -0.270 -2.990 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.595 -0.513 -1.328 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.668 0.500 -2.460 1.00 0.00 H new ATOM 588 N ILE A 41 0.799 -1.036 0.338 1.00 0.00 N ATOM 589 CA ILE A 41 0.476 -1.069 1.759 1.00 0.00 C ATOM 590 C ILE A 41 -0.088 0.269 2.225 1.00 0.00 C ATOM 591 O ILE A 41 0.247 1.321 1.679 1.00 0.00 O ATOM 592 CB ILE A 41 1.712 -1.416 2.610 1.00 0.00 C ATOM 593 CG1 ILE A 41 2.356 -2.710 2.108 1.00 0.00 C ATOM 594 CG2 ILE A 41 1.327 -1.543 4.076 1.00 0.00 C ATOM 595 CD1 ILE A 41 3.614 -3.089 2.857 1.00 0.00 C ATOM 0 H ILE A 41 1.398 -0.259 0.059 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.277 -1.846 1.893 1.00 0.00 H new ATOM 0 HB ILE A 41 2.439 -0.610 2.515 1.00 0.00 H new ATOM 0 HG12 ILE A 41 1.634 -3.522 2.193 1.00 0.00 H new ATOM 0 HG13 ILE A 41 2.592 -2.602 1.049 1.00 0.00 H new ATOM 0 HG21 ILE A 41 2.211 -1.788 4.664 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.909 -0.599 4.426 1.00 0.00 H new ATOM 0 HG23 ILE A 41 0.584 -2.333 4.190 1.00 0.00 H new ATOM 0 HD11 ILE A 41 4.016 -4.016 2.448 1.00 0.00 H new ATOM 0 HD12 ILE A 41 4.353 -2.295 2.752 1.00 0.00 H new ATOM 0 HD13 ILE A 41 3.381 -3.230 3.912 1.00 0.00 H new ATOM 607 N CYS A 42 -0.946 0.223 3.239 1.00 0.00 N ATOM 608 CA CYS A 42 -1.556 1.430 3.781 1.00 0.00 C ATOM 609 C CYS A 42 -0.538 2.247 4.572 1.00 0.00 C ATOM 610 O CYS A 42 0.268 1.695 5.322 1.00 0.00 O ATOM 611 CB CYS A 42 -2.743 1.069 4.677 1.00 0.00 C ATOM 612 SG CYS A 42 -2.272 0.320 6.269 1.00 0.00 S ATOM 0 H CYS A 42 -1.234 -0.639 3.702 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.910 2.034 2.946 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.326 1.970 4.870 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.393 0.377 4.140 1.00 0.00 H new ATOM 0 HG CYS A 42 -3.077 -0.664 6.541 1.00 0.00 H new ATOM 617 N ARG A 43 -0.582 3.564 4.400 1.00 0.00 N ATOM 618 CA ARG A 43 0.337 4.456 5.096 1.00 0.00 C ATOM 619 C ARG A 43 0.457 4.072 6.568 1.00 0.00 C ATOM 620 O ARG A 43 1.515 4.232 7.176 1.00 0.00 O ATOM 621 CB ARG A 43 -0.135 5.906 4.974 1.00 0.00 C ATOM 622 CG ARG A 43 -1.186 6.293 6.002 1.00 0.00 C ATOM 623 CD ARG A 43 -0.550 6.871 7.257 1.00 0.00 C ATOM 624 NE ARG A 43 -1.545 7.430 8.167 1.00 0.00 N ATOM 625 CZ ARG A 43 -1.254 8.290 9.137 1.00 0.00 C ATOM 626 NH1 ARG A 43 -0.002 8.687 9.321 1.00 0.00 N ATOM 627 NH2 ARG A 43 -2.215 8.755 9.924 1.00 0.00 N ATOM 0 H ARG A 43 -1.244 4.037 3.785 1.00 0.00 H new ATOM 0 HA ARG A 43 1.318 4.360 4.631 1.00 0.00 H new ATOM 0 HB2 ARG A 43 0.724 6.569 5.078 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -0.541 6.064 3.975 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.869 7.024 5.569 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.780 5.418 6.264 1.00 0.00 H new ATOM 0 HD2 ARG A 43 0.013 6.091 7.770 1.00 0.00 H new ATOM 0 HD3 ARG A 43 0.162 7.647 6.978 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.517 7.145 8.052 1.00 0.00 H new ATOM 0 HH11 ARG A 43 0.740 8.332 8.717 1.00 0.00 H new ATOM 0 HH12 ARG A 43 0.219 9.347 10.066 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.179 8.452 9.785 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.990 9.415 10.668 1.00 0.00 H new ATOM 641 N GLN A 44 -0.634 3.566 7.133 1.00 0.00 N ATOM 642 CA GLN A 44 -0.651 3.160 8.534 1.00 0.00 C ATOM 643 C GLN A 44 0.436 2.128 8.815 1.00 0.00 C ATOM 644 O GLN A 44 1.227 2.281 9.746 1.00 0.00 O ATOM 645 CB GLN A 44 -2.020 2.590 8.906 1.00 0.00 C ATOM 646 CG GLN A 44 -1.969 1.565 10.027 1.00 0.00 C ATOM 647 CD GLN A 44 -3.347 1.114 10.470 1.00 0.00 C ATOM 648 OE1 GLN A 44 -4.046 0.401 9.595 1.00 0.00 O flip ATOM 649 NE2 GLN A 44 -3.779 1.404 11.586 1.00 0.00 N flip ATOM 0 H GLN A 44 -1.518 3.427 6.643 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.455 4.042 9.144 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.676 3.408 9.203 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.464 2.129 8.024 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -1.397 0.699 9.696 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.439 1.990 10.879 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.207 1.954 12.227 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.708 1.094 11.869 1.00 0.00 H new ATOM 658 N CYS A 45 0.470 1.076 8.004 1.00 0.00 N ATOM 659 CA CYS A 45 1.460 0.018 8.164 1.00 0.00 C ATOM 660 C CYS A 45 2.850 0.509 7.773 1.00 0.00 C ATOM 661 O CYS A 45 3.848 0.147 8.399 1.00 0.00 O ATOM 662 CB CYS A 45 1.079 -1.198 7.317 1.00 0.00 C ATOM 663 SG CYS A 45 -0.293 -2.181 8.001 1.00 0.00 S ATOM 0 H CYS A 45 -0.177 0.934 7.229 1.00 0.00 H new ATOM 0 HA CYS A 45 1.479 -0.271 9.215 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.806 -0.860 6.317 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.953 -1.840 7.209 1.00 0.00 H new ATOM 0 HG CYS A 45 -1.426 -1.655 7.641 1.00 0.00 H new ATOM 668 N LEU A 46 2.910 1.335 6.735 1.00 0.00 N ATOM 669 CA LEU A 46 4.178 1.877 6.259 1.00 0.00 C ATOM 670 C LEU A 46 4.790 2.817 7.293 1.00 0.00 C ATOM 671 O LEU A 46 6.010 2.890 7.434 1.00 0.00 O ATOM 672 CB LEU A 46 3.975 2.617 4.936 1.00 0.00 C ATOM 673 CG LEU A 46 5.237 3.178 4.280 1.00 0.00 C ATOM 674 CD1 LEU A 46 5.852 2.151 3.342 1.00 0.00 C ATOM 675 CD2 LEU A 46 4.923 4.465 3.532 1.00 0.00 C ATOM 0 H LEU A 46 2.095 1.645 6.206 1.00 0.00 H new ATOM 0 HA LEU A 46 4.864 1.045 6.100 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.496 1.937 4.232 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.281 3.440 5.106 1.00 0.00 H new ATOM 0 HG LEU A 46 5.960 3.404 5.063 1.00 0.00 H new ATOM 0 HD11 LEU A 46 6.749 2.568 2.884 1.00 0.00 H new ATOM 0 HD12 LEU A 46 6.114 1.255 3.905 1.00 0.00 H new ATOM 0 HD13 LEU A 46 5.134 1.893 2.564 1.00 0.00 H new ATOM 0 HD21 LEU A 46 5.833 4.850 3.072 1.00 0.00 H new ATOM 0 HD22 LEU A 46 4.182 4.265 2.758 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.529 5.204 4.229 1.00 0.00 H new ATOM 687 N GLU A 47 3.933 3.534 8.014 1.00 0.00 N ATOM 688 CA GLU A 47 4.390 4.468 9.036 1.00 0.00 C ATOM 689 C GLU A 47 5.085 3.730 10.176 1.00 0.00 C ATOM 690 O GLU A 47 6.178 4.106 10.600 1.00 0.00 O ATOM 691 CB GLU A 47 3.213 5.279 9.581 1.00 0.00 C ATOM 692 CG GLU A 47 2.800 6.432 8.681 1.00 0.00 C ATOM 693 CD GLU A 47 3.649 7.670 8.893 1.00 0.00 C ATOM 694 OE1 GLU A 47 4.886 7.573 8.748 1.00 0.00 O ATOM 695 OE2 GLU A 47 3.078 8.736 9.204 1.00 0.00 O ATOM 0 H GLU A 47 2.920 3.486 7.909 1.00 0.00 H new ATOM 0 HA GLU A 47 5.107 5.147 8.576 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.360 4.616 9.722 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.477 5.672 10.563 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.874 6.119 7.639 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.754 6.677 8.867 1.00 0.00 H new ATOM 702 N LYS A 48 4.442 2.677 10.670 1.00 0.00 N ATOM 703 CA LYS A 48 4.996 1.885 11.761 1.00 0.00 C ATOM 704 C LYS A 48 6.410 1.417 11.431 1.00 0.00 C ATOM 705 O LYS A 48 7.274 1.352 12.306 1.00 0.00 O ATOM 706 CB LYS A 48 4.101 0.676 12.046 1.00 0.00 C ATOM 707 CG LYS A 48 3.073 0.924 13.136 1.00 0.00 C ATOM 708 CD LYS A 48 1.791 1.513 12.569 1.00 0.00 C ATOM 709 CE LYS A 48 0.877 0.429 12.018 1.00 0.00 C ATOM 710 NZ LYS A 48 0.249 -0.372 13.105 1.00 0.00 N ATOM 0 H LYS A 48 3.536 2.353 10.331 1.00 0.00 H new ATOM 0 HA LYS A 48 5.039 2.516 12.649 1.00 0.00 H new ATOM 0 HB2 LYS A 48 3.585 0.393 11.129 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.727 -0.169 12.334 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.850 -0.013 13.647 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.488 1.603 13.881 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.269 2.070 13.348 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.034 2.223 11.778 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.098 0.886 11.407 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.448 -0.230 11.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.567 -0.894 12.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.944 -1.046 13.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.070 0.263 13.864 1.00 0.00 H new ATOM 724 N LEU A 49 6.640 1.093 10.163 1.00 0.00 N ATOM 725 CA LEU A 49 7.950 0.633 9.716 1.00 0.00 C ATOM 726 C LEU A 49 8.917 1.803 9.570 1.00 0.00 C ATOM 727 O LEU A 49 10.019 1.784 10.121 1.00 0.00 O ATOM 728 CB LEU A 49 7.825 -0.109 8.385 1.00 0.00 C ATOM 729 CG LEU A 49 6.961 -1.371 8.398 1.00 0.00 C ATOM 730 CD1 LEU A 49 6.706 -1.858 6.980 1.00 0.00 C ATOM 731 CD2 LEU A 49 7.621 -2.461 9.229 1.00 0.00 C ATOM 0 H LEU A 49 5.936 1.140 9.426 1.00 0.00 H new ATOM 0 HA LEU A 49 8.345 -0.049 10.469 1.00 0.00 H new ATOM 0 HB2 LEU A 49 7.416 0.579 7.645 1.00 0.00 H new ATOM 0 HB3 LEU A 49 8.825 -0.381 8.048 1.00 0.00 H new ATOM 0 HG LEU A 49 6.001 -1.127 8.854 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.090 -2.757 7.009 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.189 -1.082 6.416 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.656 -2.085 6.497 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.992 -3.351 9.227 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.595 -2.704 8.803 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.750 -2.110 10.253 1.00 0.00 H new ATOM 743 N LEU A 50 8.498 2.821 8.827 1.00 0.00 N ATOM 744 CA LEU A 50 9.326 4.003 8.611 1.00 0.00 C ATOM 745 C LEU A 50 9.760 4.615 9.939 1.00 0.00 C ATOM 746 O LEU A 50 10.898 5.060 10.086 1.00 0.00 O ATOM 747 CB LEU A 50 8.565 5.039 7.783 1.00 0.00 C ATOM 748 CG LEU A 50 9.414 5.930 6.876 1.00 0.00 C ATOM 749 CD1 LEU A 50 8.617 6.364 5.656 1.00 0.00 C ATOM 750 CD2 LEU A 50 9.922 7.142 7.643 1.00 0.00 C ATOM 0 H LEU A 50 7.590 2.852 8.364 1.00 0.00 H new ATOM 0 HA LEU A 50 10.218 3.696 8.066 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.836 4.516 7.165 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.004 5.678 8.465 1.00 0.00 H new ATOM 0 HG LEU A 50 10.274 5.354 6.536 1.00 0.00 H new ATOM 0 HD11 LEU A 50 9.238 6.997 5.022 1.00 0.00 H new ATOM 0 HD12 LEU A 50 8.304 5.484 5.094 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.737 6.922 5.976 1.00 0.00 H new ATOM 0 HD21 LEU A 50 10.524 7.765 6.982 1.00 0.00 H new ATOM 0 HD22 LEU A 50 9.075 7.719 8.013 1.00 0.00 H new ATOM 0 HD23 LEU A 50 10.531 6.811 8.484 1.00 0.00 H new ATOM 762 N ALA A 51 8.846 4.632 10.903 1.00 0.00 N ATOM 763 CA ALA A 51 9.135 5.185 12.220 1.00 0.00 C ATOM 764 C ALA A 51 10.582 4.921 12.621 1.00 0.00 C ATOM 765 O ALA A 51 11.341 5.851 12.893 1.00 0.00 O ATOM 766 CB ALA A 51 8.184 4.605 13.257 1.00 0.00 C ATOM 0 H ALA A 51 7.899 4.269 10.797 1.00 0.00 H new ATOM 0 HA ALA A 51 8.989 6.264 12.173 1.00 0.00 H new ATOM 0 HB1 ALA A 51 8.412 5.027 14.236 1.00 0.00 H new ATOM 0 HB2 ALA A 51 7.157 4.850 12.986 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.301 3.522 13.293 1.00 0.00 H new ATOM 827 N GLY A 56 15.019 4.371 4.852 1.00 0.00 N ATOM 828 CA GLY A 56 13.979 3.843 3.988 1.00 0.00 C ATOM 829 C GLY A 56 12.968 3.005 4.744 1.00 0.00 C ATOM 830 O GLY A 56 12.831 3.132 5.961 1.00 0.00 O ATOM 0 HA2 GLY A 56 13.466 4.669 3.495 1.00 0.00 H new ATOM 0 HA3 GLY A 56 14.435 3.238 3.204 1.00 0.00 H new ATOM 834 N VAL A 57 12.255 2.146 4.022 1.00 0.00 N ATOM 835 CA VAL A 57 11.250 1.284 4.633 1.00 0.00 C ATOM 836 C VAL A 57 11.366 -0.146 4.117 1.00 0.00 C ATOM 837 O VAL A 57 11.178 -0.405 2.928 1.00 0.00 O ATOM 838 CB VAL A 57 9.825 1.802 4.359 1.00 0.00 C ATOM 839 CG1 VAL A 57 8.794 0.906 5.028 1.00 0.00 C ATOM 840 CG2 VAL A 57 9.682 3.240 4.834 1.00 0.00 C ATOM 0 H VAL A 57 12.355 2.029 3.014 1.00 0.00 H new ATOM 0 HA VAL A 57 11.433 1.296 5.707 1.00 0.00 H new ATOM 0 HB VAL A 57 9.648 1.779 3.284 1.00 0.00 H new ATOM 0 HG11 VAL A 57 7.793 1.287 4.824 1.00 0.00 H new ATOM 0 HG12 VAL A 57 8.883 -0.107 4.636 1.00 0.00 H new ATOM 0 HG13 VAL A 57 8.965 0.895 6.104 1.00 0.00 H new ATOM 0 HG21 VAL A 57 8.670 3.591 4.633 1.00 0.00 H new ATOM 0 HG22 VAL A 57 9.878 3.291 5.905 1.00 0.00 H new ATOM 0 HG23 VAL A 57 10.396 3.871 4.305 1.00 0.00 H new ATOM 850 N ARG A 58 11.676 -1.071 5.020 1.00 0.00 N ATOM 851 CA ARG A 58 11.819 -2.476 4.656 1.00 0.00 C ATOM 852 C ARG A 58 10.453 -3.137 4.498 1.00 0.00 C ATOM 853 O ARG A 58 9.678 -3.223 5.452 1.00 0.00 O ATOM 854 CB ARG A 58 12.638 -3.218 5.714 1.00 0.00 C ATOM 855 CG ARG A 58 12.734 -4.715 5.470 1.00 0.00 C ATOM 856 CD ARG A 58 13.448 -5.421 6.612 1.00 0.00 C ATOM 857 NE ARG A 58 12.773 -5.214 7.890 1.00 0.00 N ATOM 858 CZ ARG A 58 12.984 -4.159 8.670 1.00 0.00 C ATOM 859 NH1 ARG A 58 13.845 -3.220 8.302 1.00 0.00 N ATOM 860 NH2 ARG A 58 12.331 -4.041 9.819 1.00 0.00 N ATOM 0 H ARG A 58 11.833 -0.873 6.008 1.00 0.00 H new ATOM 0 HA ARG A 58 12.341 -2.527 3.701 1.00 0.00 H new ATOM 0 HB2 ARG A 58 13.643 -2.798 5.744 1.00 0.00 H new ATOM 0 HB3 ARG A 58 12.192 -3.046 6.693 1.00 0.00 H new ATOM 0 HG2 ARG A 58 11.733 -5.131 5.353 1.00 0.00 H new ATOM 0 HG3 ARG A 58 13.267 -4.899 4.537 1.00 0.00 H new ATOM 0 HD2 ARG A 58 13.503 -6.489 6.400 1.00 0.00 H new ATOM 0 HD3 ARG A 58 14.473 -5.056 6.680 1.00 0.00 H new ATOM 0 HE ARG A 58 12.103 -5.917 8.201 1.00 0.00 H new ATOM 0 HH11 ARG A 58 14.347 -3.306 7.418 1.00 0.00 H new ATOM 0 HH12 ARG A 58 14.005 -2.411 8.903 1.00 0.00 H new ATOM 0 HH21 ARG A 58 11.667 -4.760 10.104 1.00 0.00 H new ATOM 0 HH22 ARG A 58 12.494 -3.231 10.417 1.00 0.00 H new ATOM 874 N CYS A 59 10.163 -3.604 3.288 1.00 0.00 N ATOM 875 CA CYS A 59 8.891 -4.257 3.004 1.00 0.00 C ATOM 876 C CYS A 59 8.851 -5.657 3.610 1.00 0.00 C ATOM 877 O CYS A 59 9.724 -6.490 3.369 1.00 0.00 O ATOM 878 CB CYS A 59 8.662 -4.337 1.493 1.00 0.00 C ATOM 879 SG CYS A 59 6.999 -4.916 1.024 1.00 0.00 S ATOM 0 H CYS A 59 10.793 -3.542 2.488 1.00 0.00 H new ATOM 0 HA CYS A 59 8.097 -3.662 3.455 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.828 -3.351 1.058 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.404 -5.006 1.058 1.00 0.00 H new ATOM 0 HG CYS A 59 6.105 -4.104 1.505 1.00 0.00 H new ATOM 884 N PRO A 60 7.813 -5.922 4.418 1.00 0.00 N ATOM 885 CA PRO A 60 7.633 -7.220 5.075 1.00 0.00 C ATOM 886 C PRO A 60 7.274 -8.325 4.087 1.00 0.00 C ATOM 887 O PRO A 60 7.008 -9.461 4.481 1.00 0.00 O ATOM 888 CB PRO A 60 6.474 -6.969 6.042 1.00 0.00 C ATOM 889 CG PRO A 60 5.715 -5.838 5.440 1.00 0.00 C ATOM 890 CD PRO A 60 6.735 -4.975 4.750 1.00 0.00 C ATOM 0 HA PRO A 60 8.546 -7.561 5.562 1.00 0.00 H new ATOM 0 HB2 PRO A 60 5.847 -7.855 6.147 1.00 0.00 H new ATOM 0 HB3 PRO A 60 6.837 -6.716 7.038 1.00 0.00 H new ATOM 0 HG2 PRO A 60 4.969 -6.201 4.733 1.00 0.00 H new ATOM 0 HG3 PRO A 60 5.181 -5.275 6.206 1.00 0.00 H new ATOM 0 HD2 PRO A 60 6.325 -4.504 3.857 1.00 0.00 H new ATOM 0 HD3 PRO A 60 7.089 -4.174 5.399 1.00 0.00 H new ATOM 898 N PHE A 61 7.267 -7.985 2.803 1.00 0.00 N ATOM 899 CA PHE A 61 6.940 -8.948 1.759 1.00 0.00 C ATOM 900 C PHE A 61 8.178 -9.307 0.942 1.00 0.00 C ATOM 901 O PHE A 61 8.539 -10.478 0.821 1.00 0.00 O ATOM 902 CB PHE A 61 5.853 -8.387 0.839 1.00 0.00 C ATOM 903 CG PHE A 61 4.595 -8.003 1.564 1.00 0.00 C ATOM 904 CD1 PHE A 61 3.954 -8.908 2.395 1.00 0.00 C ATOM 905 CD2 PHE A 61 4.052 -6.736 1.414 1.00 0.00 C ATOM 906 CE1 PHE A 61 2.796 -8.557 3.062 1.00 0.00 C ATOM 907 CE2 PHE A 61 2.894 -6.380 2.079 1.00 0.00 C ATOM 908 CZ PHE A 61 2.266 -7.291 2.905 1.00 0.00 C ATOM 0 H PHE A 61 7.484 -7.049 2.460 1.00 0.00 H new ATOM 0 HA PHE A 61 6.568 -9.853 2.239 1.00 0.00 H new ATOM 0 HB2 PHE A 61 6.244 -7.513 0.318 1.00 0.00 H new ATOM 0 HB3 PHE A 61 5.612 -9.130 0.079 1.00 0.00 H new ATOM 0 HD1 PHE A 61 4.364 -9.899 2.523 1.00 0.00 H new ATOM 0 HD2 PHE A 61 4.540 -6.019 0.770 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.305 -9.272 3.706 1.00 0.00 H new ATOM 0 HE2 PHE A 61 2.481 -5.390 1.953 1.00 0.00 H new ATOM 0 HZ PHE A 61 1.362 -7.014 3.427 1.00 0.00 H new ATOM 918 N CYS A 62 8.824 -8.290 0.381 1.00 0.00 N ATOM 919 CA CYS A 62 10.021 -8.496 -0.426 1.00 0.00 C ATOM 920 C CYS A 62 11.255 -7.942 0.281 1.00 0.00 C ATOM 921 O CYS A 62 12.384 -8.161 -0.157 1.00 0.00 O ATOM 922 CB CYS A 62 9.860 -7.828 -1.793 1.00 0.00 C ATOM 923 SG CYS A 62 9.547 -6.036 -1.713 1.00 0.00 S ATOM 0 H CYS A 62 8.539 -7.315 0.470 1.00 0.00 H new ATOM 0 HA CYS A 62 10.155 -9.569 -0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 62 10.762 -8.002 -2.379 1.00 0.00 H new ATOM 0 HB3 CYS A 62 9.037 -8.306 -2.324 1.00 0.00 H new ATOM 0 HG CYS A 62 8.372 -5.778 -2.206 1.00 0.00 H new ATOM 928 N SER A 63 11.030 -7.224 1.376 1.00 0.00 N ATOM 929 CA SER A 63 12.123 -6.635 2.142 1.00 0.00 C ATOM 930 C SER A 63 13.040 -5.817 1.239 1.00 0.00 C ATOM 931 O SER A 63 14.258 -5.997 1.243 1.00 0.00 O ATOM 932 CB SER A 63 12.927 -7.730 2.847 1.00 0.00 C ATOM 933 OG SER A 63 12.141 -8.392 3.823 1.00 0.00 O ATOM 0 H SER A 63 10.101 -7.036 1.753 1.00 0.00 H new ATOM 0 HA SER A 63 11.692 -5.970 2.891 1.00 0.00 H new ATOM 0 HB2 SER A 63 13.285 -8.452 2.113 1.00 0.00 H new ATOM 0 HB3 SER A 63 13.807 -7.293 3.319 1.00 0.00 H new ATOM 0 HG SER A 63 11.264 -7.959 3.886 1.00 0.00 H new ATOM 939 N LYS A 64 12.446 -4.915 0.464 1.00 0.00 N ATOM 940 CA LYS A 64 13.207 -4.066 -0.444 1.00 0.00 C ATOM 941 C LYS A 64 13.146 -2.607 -0.005 1.00 0.00 C ATOM 942 O LYS A 64 12.186 -1.897 -0.310 1.00 0.00 O ATOM 943 CB LYS A 64 12.672 -4.203 -1.872 1.00 0.00 C ATOM 944 CG LYS A 64 13.125 -5.473 -2.572 1.00 0.00 C ATOM 945 CD LYS A 64 12.509 -5.597 -3.955 1.00 0.00 C ATOM 946 CE LYS A 64 12.647 -7.009 -4.502 1.00 0.00 C ATOM 947 NZ LYS A 64 12.416 -7.060 -5.973 1.00 0.00 N ATOM 0 H LYS A 64 11.439 -4.754 0.447 1.00 0.00 H new ATOM 0 HA LYS A 64 14.247 -4.391 -0.419 1.00 0.00 H new ATOM 0 HB2 LYS A 64 11.583 -4.181 -1.847 1.00 0.00 H new ATOM 0 HB3 LYS A 64 12.995 -3.341 -2.456 1.00 0.00 H new ATOM 0 HG2 LYS A 64 14.212 -5.476 -2.655 1.00 0.00 H new ATOM 0 HG3 LYS A 64 12.849 -6.339 -1.971 1.00 0.00 H new ATOM 0 HD2 LYS A 64 11.455 -5.324 -3.911 1.00 0.00 H new ATOM 0 HD3 LYS A 64 12.992 -4.894 -4.634 1.00 0.00 H new ATOM 0 HE2 LYS A 64 13.643 -7.389 -4.278 1.00 0.00 H new ATOM 0 HE3 LYS A 64 11.935 -7.664 -4.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 12.519 -8.040 -6.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 11.456 -6.721 -6.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 13.111 -6.455 -6.455 1.00 0.00 H new ATOM 961 N ILE A 65 14.175 -2.165 0.710 1.00 0.00 N ATOM 962 CA ILE A 65 14.238 -0.789 1.188 1.00 0.00 C ATOM 963 C ILE A 65 13.750 0.186 0.122 1.00 0.00 C ATOM 964 O ILE A 65 14.261 0.206 -0.998 1.00 0.00 O ATOM 965 CB ILE A 65 15.669 -0.403 1.605 1.00 0.00 C ATOM 966 CG1 ILE A 65 16.220 -1.414 2.613 1.00 0.00 C ATOM 967 CG2 ILE A 65 15.690 1.001 2.189 1.00 0.00 C ATOM 968 CD1 ILE A 65 15.386 -1.530 3.870 1.00 0.00 C ATOM 0 H ILE A 65 14.976 -2.739 0.971 1.00 0.00 H new ATOM 0 HA ILE A 65 13.586 -0.727 2.059 1.00 0.00 H new ATOM 0 HB ILE A 65 16.306 -0.417 0.720 1.00 0.00 H new ATOM 0 HG12 ILE A 65 16.283 -2.392 2.137 1.00 0.00 H new ATOM 0 HG13 ILE A 65 17.235 -1.127 2.886 1.00 0.00 H new ATOM 0 HG21 ILE A 65 16.708 1.259 2.479 1.00 0.00 H new ATOM 0 HG22 ILE A 65 15.334 1.711 1.442 1.00 0.00 H new ATOM 0 HG23 ILE A 65 15.042 1.040 3.065 1.00 0.00 H new ATOM 0 HD11 ILE A 65 15.836 -2.264 4.539 1.00 0.00 H new ATOM 0 HD12 ILE A 65 15.344 -0.562 4.369 1.00 0.00 H new ATOM 0 HD13 ILE A 65 14.377 -1.848 3.609 1.00 0.00 H new ATOM 980 N THR A 66 12.758 0.996 0.478 1.00 0.00 N ATOM 981 CA THR A 66 12.202 1.975 -0.447 1.00 0.00 C ATOM 982 C THR A 66 13.119 3.185 -0.585 1.00 0.00 C ATOM 983 O THR A 66 13.170 3.820 -1.638 1.00 0.00 O ATOM 984 CB THR A 66 10.809 2.451 0.009 1.00 0.00 C ATOM 985 OG1 THR A 66 10.028 1.332 0.445 1.00 0.00 O ATOM 986 CG2 THR A 66 10.087 3.171 -1.120 1.00 0.00 C ATOM 0 H THR A 66 12.323 0.993 1.401 1.00 0.00 H new ATOM 0 HA THR A 66 12.111 1.479 -1.414 1.00 0.00 H new ATOM 0 HB THR A 66 10.940 3.147 0.837 1.00 0.00 H new ATOM 0 HG1 THR A 66 9.884 0.721 -0.307 1.00 0.00 H new ATOM 0 HG21 THR A 66 9.106 3.498 -0.775 1.00 0.00 H new ATOM 0 HG22 THR A 66 10.670 4.038 -1.430 1.00 0.00 H new ATOM 0 HG23 THR A 66 9.967 2.494 -1.965 1.00 0.00 H new ATOM 994 N ARG A 67 13.843 3.498 0.485 1.00 0.00 N ATOM 995 CA ARG A 67 14.758 4.633 0.482 1.00 0.00 C ATOM 996 C ARG A 67 13.999 5.944 0.306 1.00 0.00 C ATOM 997 O ARG A 67 14.292 6.726 -0.599 1.00 0.00 O ATOM 998 CB ARG A 67 15.794 4.477 -0.633 1.00 0.00 C ATOM 999 CG ARG A 67 17.073 3.789 -0.184 1.00 0.00 C ATOM 1000 CD ARG A 67 18.112 4.796 0.284 1.00 0.00 C ATOM 1001 NE ARG A 67 19.470 4.265 0.192 1.00 0.00 N ATOM 1002 CZ ARG A 67 20.036 3.527 1.141 1.00 0.00 C ATOM 1003 NH1 ARG A 67 19.365 3.234 2.246 1.00 0.00 N ATOM 1004 NH2 ARG A 67 21.275 3.080 0.984 1.00 0.00 N ATOM 0 H ARG A 67 13.814 2.982 1.364 1.00 0.00 H new ATOM 0 HA ARG A 67 15.270 4.657 1.444 1.00 0.00 H new ATOM 0 HB2 ARG A 67 15.353 3.907 -1.450 1.00 0.00 H new ATOM 0 HB3 ARG A 67 16.041 5.462 -1.028 1.00 0.00 H new ATOM 0 HG2 ARG A 67 16.849 3.093 0.625 1.00 0.00 H new ATOM 0 HG3 ARG A 67 17.479 3.201 -1.007 1.00 0.00 H new ATOM 0 HD2 ARG A 67 18.036 5.702 -0.318 1.00 0.00 H new ATOM 0 HD3 ARG A 67 17.903 5.080 1.315 1.00 0.00 H new ATOM 0 HE ARG A 67 20.013 4.472 -0.646 1.00 0.00 H new ATOM 0 HH11 ARG A 67 18.412 3.575 2.369 1.00 0.00 H new ATOM 0 HH12 ARG A 67 19.802 2.667 2.973 1.00 0.00 H new ATOM 0 HH21 ARG A 67 21.794 3.303 0.134 1.00 0.00 H new ATOM 0 HH22 ARG A 67 21.709 2.514 1.713 1.00 0.00 H new ATOM 1018 N ILE A 68 13.021 6.177 1.175 1.00 0.00 N ATOM 1019 CA ILE A 68 12.220 7.393 1.115 1.00 0.00 C ATOM 1020 C ILE A 68 12.078 8.026 2.496 1.00 0.00 C ATOM 1021 O ILE A 68 11.532 7.418 3.417 1.00 0.00 O ATOM 1022 CB ILE A 68 10.818 7.116 0.543 1.00 0.00 C ATOM 1023 CG1 ILE A 68 10.279 5.787 1.076 1.00 0.00 C ATOM 1024 CG2 ILE A 68 10.859 7.105 -0.978 1.00 0.00 C ATOM 1025 CD1 ILE A 68 8.787 5.798 1.329 1.00 0.00 C ATOM 0 H ILE A 68 12.764 5.540 1.929 1.00 0.00 H new ATOM 0 HA ILE A 68 12.743 8.083 0.453 1.00 0.00 H new ATOM 0 HB ILE A 68 10.147 7.913 0.863 1.00 0.00 H new ATOM 0 HG12 ILE A 68 10.513 4.997 0.362 1.00 0.00 H new ATOM 0 HG13 ILE A 68 10.795 5.541 2.004 1.00 0.00 H new ATOM 0 HG21 ILE A 68 9.860 6.908 -1.367 1.00 0.00 H new ATOM 0 HG22 ILE A 68 11.205 8.073 -1.340 1.00 0.00 H new ATOM 0 HG23 ILE A 68 11.541 6.326 -1.318 1.00 0.00 H new ATOM 0 HD11 ILE A 68 8.475 4.824 1.705 1.00 0.00 H new ATOM 0 HD12 ILE A 68 8.549 6.565 2.066 1.00 0.00 H new ATOM 0 HD13 ILE A 68 8.262 6.013 0.398 1.00 0.00 H new ATOM 1037 N THR A 69 12.572 9.253 2.632 1.00 0.00 N ATOM 1038 CA THR A 69 12.499 9.969 3.899 1.00 0.00 C ATOM 1039 C THR A 69 11.053 10.244 4.294 1.00 0.00 C ATOM 1040 O THR A 69 10.688 10.138 5.465 1.00 0.00 O ATOM 1041 CB THR A 69 13.264 11.305 3.834 1.00 0.00 C ATOM 1042 OG1 THR A 69 13.184 11.978 5.095 1.00 0.00 O ATOM 1043 CG2 THR A 69 12.699 12.199 2.740 1.00 0.00 C ATOM 0 H THR A 69 13.027 9.771 1.880 1.00 0.00 H new ATOM 0 HA THR A 69 12.962 9.329 4.650 1.00 0.00 H new ATOM 0 HB THR A 69 14.307 11.090 3.604 1.00 0.00 H new ATOM 0 HG1 THR A 69 13.674 12.825 5.045 1.00 0.00 H new ATOM 0 HG21 THR A 69 13.255 13.136 2.713 1.00 0.00 H new ATOM 0 HG22 THR A 69 12.788 11.696 1.777 1.00 0.00 H new ATOM 0 HG23 THR A 69 11.649 12.406 2.945 1.00 0.00 H new ATOM 1051 N SER A 70 10.232 10.596 3.309 1.00 0.00 N ATOM 1052 CA SER A 70 8.825 10.888 3.555 1.00 0.00 C ATOM 1053 C SER A 70 7.937 9.765 3.029 1.00 0.00 C ATOM 1054 O SER A 70 8.425 8.778 2.477 1.00 0.00 O ATOM 1055 CB SER A 70 8.435 12.213 2.895 1.00 0.00 C ATOM 1056 OG SER A 70 9.243 13.276 3.369 1.00 0.00 O ATOM 0 H SER A 70 10.517 10.686 2.334 1.00 0.00 H new ATOM 0 HA SER A 70 8.679 10.969 4.632 1.00 0.00 H new ATOM 0 HB2 SER A 70 8.538 12.128 1.813 1.00 0.00 H new ATOM 0 HB3 SER A 70 7.387 12.430 3.099 1.00 0.00 H new ATOM 0 HG SER A 70 8.975 14.111 2.931 1.00 0.00 H new ATOM 1062 N LEU A 71 6.629 9.921 3.205 1.00 0.00 N ATOM 1063 CA LEU A 71 5.671 8.921 2.749 1.00 0.00 C ATOM 1064 C LEU A 71 5.237 9.197 1.313 1.00 0.00 C ATOM 1065 O LEU A 71 5.098 8.277 0.506 1.00 0.00 O ATOM 1066 CB LEU A 71 4.448 8.901 3.668 1.00 0.00 C ATOM 1067 CG LEU A 71 4.736 8.771 5.164 1.00 0.00 C ATOM 1068 CD1 LEU A 71 3.500 9.124 5.978 1.00 0.00 C ATOM 1069 CD2 LEU A 71 5.212 7.364 5.496 1.00 0.00 C ATOM 0 H LEU A 71 6.208 10.731 3.660 1.00 0.00 H new ATOM 0 HA LEU A 71 6.158 7.946 2.781 1.00 0.00 H new ATOM 0 HB2 LEU A 71 3.881 9.818 3.506 1.00 0.00 H new ATOM 0 HB3 LEU A 71 3.807 8.072 3.368 1.00 0.00 H new ATOM 0 HG LEU A 71 5.530 9.472 5.424 1.00 0.00 H new ATOM 0 HD11 LEU A 71 3.724 9.026 7.040 1.00 0.00 H new ATOM 0 HD12 LEU A 71 3.204 10.151 5.763 1.00 0.00 H new ATOM 0 HD13 LEU A 71 2.686 8.449 5.715 1.00 0.00 H new ATOM 0 HD21 LEU A 71 5.412 7.290 6.565 1.00 0.00 H new ATOM 0 HD22 LEU A 71 4.441 6.645 5.221 1.00 0.00 H new ATOM 0 HD23 LEU A 71 6.125 7.148 4.940 1.00 0.00 H new ATOM 1081 N THR A 72 5.025 10.471 0.998 1.00 0.00 N ATOM 1082 CA THR A 72 4.608 10.870 -0.340 1.00 0.00 C ATOM 1083 C THR A 72 5.746 10.707 -1.341 1.00 0.00 C ATOM 1084 O THR A 72 5.532 10.767 -2.552 1.00 0.00 O ATOM 1085 CB THR A 72 4.122 12.331 -0.366 1.00 0.00 C ATOM 1086 OG1 THR A 72 3.734 12.695 -1.695 1.00 0.00 O ATOM 1087 CG2 THR A 72 5.210 13.272 0.126 1.00 0.00 C ATOM 0 H THR A 72 5.136 11.245 1.653 1.00 0.00 H new ATOM 0 HA THR A 72 3.783 10.216 -0.622 1.00 0.00 H new ATOM 0 HB THR A 72 3.262 12.416 0.299 1.00 0.00 H new ATOM 0 HG1 THR A 72 4.144 12.078 -2.336 1.00 0.00 H new ATOM 0 HG21 THR A 72 4.843 14.298 0.099 1.00 0.00 H new ATOM 0 HG22 THR A 72 5.482 13.011 1.149 1.00 0.00 H new ATOM 0 HG23 THR A 72 6.086 13.183 -0.516 1.00 0.00 H new ATOM 1095 N GLN A 73 6.955 10.502 -0.828 1.00 0.00 N ATOM 1096 CA GLN A 73 8.127 10.331 -1.679 1.00 0.00 C ATOM 1097 C GLN A 73 8.004 9.071 -2.529 1.00 0.00 C ATOM 1098 O GLN A 73 8.068 9.128 -3.757 1.00 0.00 O ATOM 1099 CB GLN A 73 9.396 10.266 -0.828 1.00 0.00 C ATOM 1100 CG GLN A 73 10.052 11.619 -0.609 1.00 0.00 C ATOM 1101 CD GLN A 73 10.287 12.371 -1.904 1.00 0.00 C ATOM 1102 OE1 GLN A 73 9.856 13.515 -2.058 1.00 0.00 O ATOM 1103 NE2 GLN A 73 10.973 11.732 -2.844 1.00 0.00 N ATOM 0 H GLN A 73 7.149 10.450 0.172 1.00 0.00 H new ATOM 0 HA GLN A 73 8.189 11.191 -2.346 1.00 0.00 H new ATOM 0 HB2 GLN A 73 9.152 9.829 0.140 1.00 0.00 H new ATOM 0 HB3 GLN A 73 10.111 9.598 -1.308 1.00 0.00 H new ATOM 0 HG2 GLN A 73 9.424 12.221 0.047 1.00 0.00 H new ATOM 0 HG3 GLN A 73 11.004 11.478 -0.097 1.00 0.00 H new ATOM 0 HE21 GLN A 73 11.311 10.785 -2.674 1.00 0.00 H new ATOM 0 HE22 GLN A 73 11.162 12.188 -3.737 1.00 0.00 H new ATOM 1112 N LEU A 74 7.826 7.933 -1.867 1.00 0.00 N ATOM 1113 CA LEU A 74 7.694 6.656 -2.561 1.00 0.00 C ATOM 1114 C LEU A 74 6.614 6.730 -3.635 1.00 0.00 C ATOM 1115 O LEU A 74 5.971 7.764 -3.815 1.00 0.00 O ATOM 1116 CB LEU A 74 7.364 5.543 -1.565 1.00 0.00 C ATOM 1117 CG LEU A 74 6.226 5.834 -0.586 1.00 0.00 C ATOM 1118 CD1 LEU A 74 4.957 6.204 -1.338 1.00 0.00 C ATOM 1119 CD2 LEU A 74 5.982 4.636 0.320 1.00 0.00 C ATOM 0 H LEU A 74 7.770 7.868 -0.851 1.00 0.00 H new ATOM 0 HA LEU A 74 8.646 6.432 -3.043 1.00 0.00 H new ATOM 0 HB2 LEU A 74 7.112 4.643 -2.126 1.00 0.00 H new ATOM 0 HB3 LEU A 74 8.263 5.319 -0.990 1.00 0.00 H new ATOM 0 HG LEU A 74 6.515 6.681 0.036 1.00 0.00 H new ATOM 0 HD11 LEU A 74 4.158 6.408 -0.625 1.00 0.00 H new ATOM 0 HD12 LEU A 74 5.139 7.092 -1.943 1.00 0.00 H new ATOM 0 HD13 LEU A 74 4.664 5.378 -1.985 1.00 0.00 H new ATOM 0 HD21 LEU A 74 5.169 4.861 1.010 1.00 0.00 H new ATOM 0 HD22 LEU A 74 5.715 3.770 -0.286 1.00 0.00 H new ATOM 0 HD23 LEU A 74 6.888 4.417 0.886 1.00 0.00 H new ATOM 1131 N THR A 75 6.418 5.624 -4.346 1.00 0.00 N ATOM 1132 CA THR A 75 5.415 5.562 -5.402 1.00 0.00 C ATOM 1133 C THR A 75 4.008 5.482 -4.820 1.00 0.00 C ATOM 1134 O THR A 75 3.739 4.673 -3.931 1.00 0.00 O ATOM 1135 CB THR A 75 5.645 4.351 -6.326 1.00 0.00 C ATOM 1136 OG1 THR A 75 7.011 4.316 -6.755 1.00 0.00 O ATOM 1137 CG2 THR A 75 4.729 4.414 -7.538 1.00 0.00 C ATOM 0 H THR A 75 6.941 4.759 -4.210 1.00 0.00 H new ATOM 0 HA THR A 75 5.513 6.478 -5.985 1.00 0.00 H new ATOM 0 HB THR A 75 5.417 3.445 -5.765 1.00 0.00 H new ATOM 0 HG1 THR A 75 7.150 3.543 -7.341 1.00 0.00 H new ATOM 0 HG21 THR A 75 4.909 3.549 -8.176 1.00 0.00 H new ATOM 0 HG22 THR A 75 3.690 4.412 -7.209 1.00 0.00 H new ATOM 0 HG23 THR A 75 4.930 5.327 -8.099 1.00 0.00 H new ATOM 1145 N ASP A 76 3.115 6.324 -5.326 1.00 0.00 N ATOM 1146 CA ASP A 76 1.734 6.347 -4.857 1.00 0.00 C ATOM 1147 C ASP A 76 0.931 5.207 -5.475 1.00 0.00 C ATOM 1148 O ASP A 76 1.186 4.797 -6.606 1.00 0.00 O ATOM 1149 CB ASP A 76 1.080 7.689 -5.194 1.00 0.00 C ATOM 1150 CG ASP A 76 1.869 8.868 -4.659 1.00 0.00 C ATOM 1151 OD1 ASP A 76 2.867 9.255 -5.303 1.00 0.00 O ATOM 1152 OD2 ASP A 76 1.490 9.403 -3.596 1.00 0.00 O ATOM 0 H ASP A 76 3.322 7.000 -6.061 1.00 0.00 H new ATOM 0 HA ASP A 76 1.742 6.217 -3.775 1.00 0.00 H new ATOM 0 HB2 ASP A 76 0.983 7.781 -6.276 1.00 0.00 H new ATOM 0 HB3 ASP A 76 0.072 7.713 -4.781 1.00 0.00 H new ATOM 1157 N ASN A 77 -0.039 4.698 -4.722 1.00 0.00 N ATOM 1158 CA ASN A 77 -0.879 3.603 -5.196 1.00 0.00 C ATOM 1159 C ASN A 77 -2.349 4.010 -5.208 1.00 0.00 C ATOM 1160 O ASN A 77 -3.175 3.416 -4.514 1.00 0.00 O ATOM 1161 CB ASN A 77 -0.687 2.368 -4.313 1.00 0.00 C ATOM 1162 CG ASN A 77 -0.879 1.074 -5.080 1.00 0.00 C ATOM 1163 OD1 ASN A 77 -0.012 0.661 -5.850 1.00 0.00 O ATOM 1164 ND2 ASN A 77 -2.020 0.427 -4.872 1.00 0.00 N ATOM 0 H ASN A 77 -0.263 5.026 -3.782 1.00 0.00 H new ATOM 0 HA ASN A 77 -0.579 3.363 -6.216 1.00 0.00 H new ATOM 0 HB2 ASN A 77 0.313 2.386 -3.880 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -1.394 2.404 -3.484 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -2.206 -0.449 -5.360 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -2.711 0.806 -4.224 1.00 0.00 H new ATOM 1171 N LEU A 78 -2.669 5.027 -6.000 1.00 0.00 N ATOM 1172 CA LEU A 78 -4.040 5.515 -6.104 1.00 0.00 C ATOM 1173 C LEU A 78 -4.895 4.561 -6.932 1.00 0.00 C ATOM 1174 O LEU A 78 -6.109 4.738 -7.045 1.00 0.00 O ATOM 1175 CB LEU A 78 -4.060 6.910 -6.730 1.00 0.00 C ATOM 1176 CG LEU A 78 -3.173 7.106 -7.961 1.00 0.00 C ATOM 1177 CD1 LEU A 78 -1.768 7.514 -7.547 1.00 0.00 C ATOM 1178 CD2 LEU A 78 -3.137 5.837 -8.800 1.00 0.00 C ATOM 0 H LEU A 78 -1.998 5.530 -6.580 1.00 0.00 H new ATOM 0 HA LEU A 78 -4.458 5.569 -5.099 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -5.087 7.148 -7.006 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.758 7.632 -5.971 1.00 0.00 H new ATOM 0 HG LEU A 78 -3.597 7.906 -8.567 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -1.152 7.649 -8.436 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -1.810 8.450 -6.989 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -1.334 6.736 -6.919 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -2.501 5.995 -9.671 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -2.737 5.017 -8.203 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.147 5.589 -9.128 1.00 0.00 H new ATOM 1190 N THR A 79 -4.256 3.548 -7.507 1.00 0.00 N ATOM 1191 CA THR A 79 -4.958 2.565 -8.323 1.00 0.00 C ATOM 1192 C THR A 79 -6.117 1.941 -7.555 1.00 0.00 C ATOM 1193 O THR A 79 -7.199 1.734 -8.105 1.00 0.00 O ATOM 1194 CB THR A 79 -4.009 1.447 -8.797 1.00 0.00 C ATOM 1195 OG1 THR A 79 -4.724 0.511 -9.611 1.00 0.00 O ATOM 1196 CG2 THR A 79 -3.389 0.725 -7.610 1.00 0.00 C ATOM 0 H THR A 79 -3.252 3.386 -7.423 1.00 0.00 H new ATOM 0 HA THR A 79 -5.346 3.095 -9.193 1.00 0.00 H new ATOM 0 HB THR A 79 -3.210 1.902 -9.383 1.00 0.00 H new ATOM 0 HG1 THR A 79 -4.114 -0.196 -9.910 1.00 0.00 H new ATOM 0 HG21 THR A 79 -2.723 -0.060 -7.969 1.00 0.00 H new ATOM 0 HG22 THR A 79 -2.822 1.435 -7.008 1.00 0.00 H new ATOM 0 HG23 THR A 79 -4.177 0.282 -7.002 1.00 0.00 H new ATOM 1204 N VAL A 80 -5.885 1.642 -6.281 1.00 0.00 N ATOM 1205 CA VAL A 80 -6.911 1.043 -5.437 1.00 0.00 C ATOM 1206 C VAL A 80 -8.112 1.971 -5.288 1.00 0.00 C ATOM 1207 O VAL A 80 -9.256 1.519 -5.224 1.00 0.00 O ATOM 1208 CB VAL A 80 -6.361 0.705 -4.038 1.00 0.00 C ATOM 1209 CG1 VAL A 80 -5.321 -0.402 -4.127 1.00 0.00 C ATOM 1210 CG2 VAL A 80 -5.776 1.946 -3.382 1.00 0.00 C ATOM 0 H VAL A 80 -4.995 1.805 -5.811 1.00 0.00 H new ATOM 0 HA VAL A 80 -7.226 0.122 -5.928 1.00 0.00 H new ATOM 0 HB VAL A 80 -7.184 0.349 -3.419 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -4.943 -0.628 -3.130 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -5.777 -1.296 -4.553 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -4.497 -0.077 -4.762 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -5.392 1.689 -2.395 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -4.964 2.334 -3.997 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -6.552 2.705 -3.283 1.00 0.00 H new ATOM 1220 N LEU A 81 -7.844 3.271 -5.233 1.00 0.00 N ATOM 1221 CA LEU A 81 -8.903 4.264 -5.093 1.00 0.00 C ATOM 1222 C LEU A 81 -9.724 4.370 -6.374 1.00 0.00 C ATOM 1223 O LEU A 81 -10.943 4.536 -6.330 1.00 0.00 O ATOM 1224 CB LEU A 81 -8.306 5.628 -4.742 1.00 0.00 C ATOM 1225 CG LEU A 81 -7.402 5.669 -3.510 1.00 0.00 C ATOM 1226 CD1 LEU A 81 -6.682 7.006 -3.419 1.00 0.00 C ATOM 1227 CD2 LEU A 81 -8.211 5.410 -2.247 1.00 0.00 C ATOM 0 H LEU A 81 -6.903 3.662 -5.283 1.00 0.00 H new ATOM 0 HA LEU A 81 -9.563 3.944 -4.287 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -7.734 5.983 -5.599 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.124 6.332 -4.591 1.00 0.00 H new ATOM 0 HG LEU A 81 -6.653 4.883 -3.606 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -6.043 7.016 -2.536 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -6.071 7.152 -4.310 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.415 7.810 -3.346 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -7.552 5.443 -1.380 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -8.982 6.174 -2.146 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -8.679 4.428 -2.310 1.00 0.00 H new