USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 346 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 32:sc= 0.0425 USER MOD Single : A 13 SER OG : rot 160:sc= -0.2 USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -177:sc= -0.061 (180deg=-0.0771) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.0054) USER MOD Single : A 24 MET CE :methyl -171:sc= 0 (180deg=-0.00652) USER MOD Single : A 27 ASN : amide:sc= -0.303 K(o=-0.3,f=-1.6!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 127:sc= 0.999! USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -53:sc= 0.349 USER MOD Single : A 43 ASN : amide:sc= -0.283 K(o=-0.28,f=-0.9) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN :FLIP amide:sc= -0.129 F(o=-0.73,f=-0.13) USER MOD Single : A 54 THR OG1 : rot 180:sc= -2.3 USER MOD Single : A 55 LYS NZ :NH3+ -139:sc= -0.155 (180deg=-0.658) USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 7 7.343 4.946 10.201 1.00 0.00 N ATOM 89 CA PRO A 7 6.111 5.557 9.694 1.00 0.00 C ATOM 90 C PRO A 7 6.007 7.036 10.052 1.00 0.00 C ATOM 91 O PRO A 7 6.469 7.461 11.112 1.00 0.00 O ATOM 92 CB PRO A 7 5.006 4.759 10.390 1.00 0.00 C ATOM 93 CG PRO A 7 5.640 4.243 11.636 1.00 0.00 C ATOM 94 CD PRO A 7 7.083 3.995 11.294 1.00 0.00 C ATOM 0 HA PRO A 7 6.058 5.524 8.606 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.145 5.388 10.615 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.649 3.944 9.760 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.550 4.965 12.448 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.155 3.326 11.970 1.00 0.00 H new ATOM 0 HD2 PRO A 7 7.735 4.177 12.148 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.250 2.965 10.979 1.00 0.00 H new ATOM 102 N ILE A 8 5.399 7.814 9.164 1.00 0.00 N ATOM 103 CA ILE A 8 5.233 9.245 9.388 1.00 0.00 C ATOM 104 C ILE A 8 3.842 9.559 9.927 1.00 0.00 C ATOM 105 O ILE A 8 2.837 9.083 9.398 1.00 0.00 O ATOM 106 CB ILE A 8 5.465 10.048 8.095 1.00 0.00 C ATOM 107 CG1 ILE A 8 6.849 9.742 7.519 1.00 0.00 C ATOM 108 CG2 ILE A 8 5.315 11.538 8.363 1.00 0.00 C ATOM 109 CD1 ILE A 8 7.987 10.183 8.413 1.00 0.00 C ATOM 0 H ILE A 8 5.013 7.478 8.282 1.00 0.00 H new ATOM 0 HA ILE A 8 5.980 9.538 10.126 1.00 0.00 H new ATOM 0 HB ILE A 8 4.714 9.753 7.362 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.931 8.670 7.343 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.947 10.233 6.551 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.482 12.092 7.439 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.310 11.742 8.732 1.00 0.00 H new ATOM 0 HG23 ILE A 8 6.046 11.849 9.110 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.938 9.934 7.941 1.00 0.00 H new ATOM 0 HD12 ILE A 8 7.930 11.260 8.569 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.914 9.673 9.373 1.00 0.00 H new ATOM 121 N CYS A 9 3.790 10.367 10.981 1.00 0.00 N ATOM 122 CA CYS A 9 2.522 10.748 11.591 1.00 0.00 C ATOM 123 C CYS A 9 2.426 12.263 11.745 1.00 0.00 C ATOM 124 O CYS A 9 3.416 12.978 11.592 1.00 0.00 O ATOM 125 CB CYS A 9 2.367 10.074 12.956 1.00 0.00 C ATOM 126 SG CYS A 9 3.759 10.370 14.094 1.00 0.00 S ATOM 0 H CYS A 9 4.612 10.771 11.430 1.00 0.00 H new ATOM 0 HA CYS A 9 1.717 10.416 10.936 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.448 10.430 13.423 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.254 9.000 12.808 1.00 0.00 H new ATOM 131 N LYS A 10 1.226 12.746 12.049 1.00 0.00 N ATOM 132 CA LYS A 10 0.998 14.175 12.226 1.00 0.00 C ATOM 133 C LYS A 10 0.552 14.483 13.652 1.00 0.00 C ATOM 134 O LYS A 10 -0.049 13.642 14.319 1.00 0.00 O ATOM 135 CB LYS A 10 -0.055 14.671 11.233 1.00 0.00 C ATOM 136 CG LYS A 10 -1.459 14.179 11.538 1.00 0.00 C ATOM 137 CD LYS A 10 -2.107 13.550 10.317 1.00 0.00 C ATOM 138 CE LYS A 10 -3.609 13.398 10.499 1.00 0.00 C ATOM 139 NZ LYS A 10 -4.144 12.229 9.747 1.00 0.00 N ATOM 0 H LYS A 10 0.396 12.168 12.178 1.00 0.00 H new ATOM 0 HA LYS A 10 1.938 14.693 12.039 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.054 15.761 11.230 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.224 14.349 10.230 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.422 13.450 12.348 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.070 15.012 11.887 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.906 14.165 9.440 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.661 12.573 10.130 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.836 13.283 11.559 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.109 14.306 10.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.171 12.160 9.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.950 12.350 8.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.686 11.359 10.086 1.00 0.00 H new ATOM 153 N SER A 11 0.850 15.694 14.112 1.00 0.00 N ATOM 154 CA SER A 11 0.482 16.112 15.459 1.00 0.00 C ATOM 155 C SER A 11 0.228 17.615 15.512 1.00 0.00 C ATOM 156 O SER A 11 0.846 18.386 14.778 1.00 0.00 O ATOM 157 CB SER A 11 1.583 15.734 16.452 1.00 0.00 C ATOM 158 OG SER A 11 1.327 14.472 17.043 1.00 0.00 O ATOM 0 H SER A 11 1.345 16.403 13.571 1.00 0.00 H new ATOM 0 HA SER A 11 -0.438 15.596 15.734 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.545 15.711 15.941 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.653 16.495 17.229 1.00 0.00 H new ATOM 0 HG SER A 11 0.856 13.900 16.402 1.00 0.00 H new ATOM 164 N ARG A 12 -0.687 18.024 16.385 1.00 0.00 N ATOM 165 CA ARG A 12 -1.025 19.435 16.534 1.00 0.00 C ATOM 166 C ARG A 12 -0.204 20.076 17.648 1.00 0.00 C ATOM 167 O ARG A 12 -0.134 19.554 18.761 1.00 0.00 O ATOM 168 CB ARG A 12 -2.517 19.595 16.828 1.00 0.00 C ATOM 169 CG ARG A 12 -3.378 19.683 15.578 1.00 0.00 C ATOM 170 CD ARG A 12 -4.173 20.978 15.538 1.00 0.00 C ATOM 171 NE ARG A 12 -5.149 21.055 16.623 1.00 0.00 N ATOM 172 CZ ARG A 12 -6.172 21.902 16.632 1.00 0.00 C ATOM 173 NH1 ARG A 12 -6.353 22.740 15.620 1.00 0.00 N ATOM 174 NH2 ARG A 12 -7.017 21.912 17.654 1.00 0.00 N ATOM 0 H ARG A 12 -1.208 17.398 17.000 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.790 19.940 15.597 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.852 18.751 17.431 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.667 20.494 17.426 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.745 19.616 14.693 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.061 18.834 15.545 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.490 21.825 15.604 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.688 21.058 14.581 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.039 20.424 17.417 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.706 22.735 14.832 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.140 23.389 15.630 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.882 21.269 18.434 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.802 22.563 17.660 1.00 0.00 H new ATOM 188 N SER A 13 0.416 21.211 17.342 1.00 0.00 N ATOM 189 CA SER A 13 1.236 21.922 18.316 1.00 0.00 C ATOM 190 C SER A 13 0.385 22.428 19.477 1.00 0.00 C ATOM 191 O SER A 13 -0.808 22.133 19.561 1.00 0.00 O ATOM 192 CB SER A 13 1.958 23.094 17.649 1.00 0.00 C ATOM 193 OG SER A 13 3.363 22.976 17.792 1.00 0.00 O ATOM 0 H SER A 13 0.366 21.658 16.427 1.00 0.00 H new ATOM 0 HA SER A 13 1.976 21.225 18.708 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.699 23.130 16.591 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.622 24.032 18.092 1.00 0.00 H new ATOM 0 HG SER A 13 3.808 23.526 17.114 1.00 0.00 H new ATOM 199 N HIS A 14 1.006 23.192 20.369 1.00 0.00 N ATOM 200 CA HIS A 14 0.306 23.740 21.526 1.00 0.00 C ATOM 201 C HIS A 14 0.285 25.265 21.475 1.00 0.00 C ATOM 202 O HIS A 14 -0.637 25.899 21.987 1.00 0.00 O ATOM 203 CB HIS A 14 0.970 23.271 22.820 1.00 0.00 C ATOM 204 CG HIS A 14 -0.004 22.802 23.857 1.00 0.00 C ATOM 205 ND1 HIS A 14 -0.654 23.659 24.721 1.00 0.00 N ATOM 206 CD2 HIS A 14 -0.439 21.558 24.165 1.00 0.00 C ATOM 207 CE1 HIS A 14 -1.445 22.961 25.516 1.00 0.00 C ATOM 208 NE2 HIS A 14 -1.333 21.684 25.200 1.00 0.00 N ATOM 0 H HIS A 14 1.992 23.446 20.313 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.722 23.378 21.503 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.662 22.461 22.591 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.562 24.088 23.232 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.139 20.638 23.686 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -2.076 23.366 26.293 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -1.830 20.916 25.651 1.00 0.00 H new ATOM 216 N GLU A 15 1.307 25.846 20.854 1.00 0.00 N ATOM 217 CA GLU A 15 1.405 27.296 20.738 1.00 0.00 C ATOM 218 C GLU A 15 1.309 27.734 19.280 1.00 0.00 C ATOM 219 O GLU A 15 0.713 28.764 18.967 1.00 0.00 O ATOM 220 CB GLU A 15 2.720 27.791 21.345 1.00 0.00 C ATOM 221 CG GLU A 15 3.906 26.889 21.045 1.00 0.00 C ATOM 222 CD GLU A 15 4.261 25.985 22.210 1.00 0.00 C ATOM 223 OE1 GLU A 15 3.625 24.919 22.348 1.00 0.00 O ATOM 224 OE2 GLU A 15 5.173 26.344 22.983 1.00 0.00 O ATOM 0 H GLU A 15 2.078 25.335 20.424 1.00 0.00 H new ATOM 0 HA GLU A 15 0.572 27.735 21.286 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.931 28.792 20.968 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.603 27.876 22.425 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.681 26.278 20.171 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.770 27.503 20.790 1.00 0.00 H new ATOM 231 N TYR A 16 1.901 26.943 18.391 1.00 0.00 N ATOM 232 CA TYR A 16 1.886 27.249 16.966 1.00 0.00 C ATOM 233 C TYR A 16 0.976 26.284 16.211 1.00 0.00 C ATOM 234 O TYR A 16 1.425 25.253 15.710 1.00 0.00 O ATOM 235 CB TYR A 16 3.303 27.185 16.394 1.00 0.00 C ATOM 236 CG TYR A 16 3.695 28.417 15.609 1.00 0.00 C ATOM 237 CD1 TYR A 16 3.432 28.510 14.248 1.00 0.00 C ATOM 238 CD2 TYR A 16 4.328 29.487 16.228 1.00 0.00 C ATOM 239 CE1 TYR A 16 3.789 29.633 13.527 1.00 0.00 C ATOM 240 CE2 TYR A 16 4.688 30.614 15.515 1.00 0.00 C ATOM 241 CZ TYR A 16 4.417 30.682 14.165 1.00 0.00 C ATOM 242 OH TYR A 16 4.773 31.803 13.450 1.00 0.00 O ATOM 0 H TYR A 16 2.397 26.085 18.633 1.00 0.00 H new ATOM 0 HA TYR A 16 1.497 28.259 16.841 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.010 27.045 17.212 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.386 26.311 15.748 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.940 27.690 13.745 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.543 29.437 17.285 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.577 29.689 12.469 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.179 31.437 16.012 1.00 0.00 H new ATOM 0 HH TYR A 16 5.204 32.449 14.048 1.00 0.00 H new ATOM 252 N LYS A 17 -0.305 26.627 16.134 1.00 0.00 N ATOM 253 CA LYS A 17 -1.280 25.795 15.439 1.00 0.00 C ATOM 254 C LYS A 17 -2.261 26.652 14.647 1.00 0.00 C ATOM 255 O LYS A 17 -3.457 26.365 14.603 1.00 0.00 O ATOM 256 CB LYS A 17 -2.041 24.922 16.440 1.00 0.00 C ATOM 257 CG LYS A 17 -1.272 24.656 17.723 1.00 0.00 C ATOM 258 CD LYS A 17 -1.407 25.809 18.703 1.00 0.00 C ATOM 259 CE LYS A 17 -2.454 25.516 19.767 1.00 0.00 C ATOM 260 NZ LYS A 17 -3.825 25.443 19.190 1.00 0.00 N ATOM 0 H LYS A 17 -0.693 27.476 16.545 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.742 25.153 14.742 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.986 25.406 16.686 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.284 23.970 15.968 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.639 23.740 18.185 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.219 24.496 17.491 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.445 25.997 19.180 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.679 26.716 18.164 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.217 24.573 20.260 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.422 26.292 20.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.515 25.293 19.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.042 26.333 18.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.876 24.653 18.516 1.00 0.00 H new ATOM 315 N ILE A 21 -0.318 30.677 6.937 1.00 0.00 N ATOM 316 CA ILE A 21 -0.541 30.954 5.523 1.00 0.00 C ATOM 317 C ILE A 21 0.628 30.463 4.676 1.00 0.00 C ATOM 318 O ILE A 21 0.670 30.692 3.468 1.00 0.00 O ATOM 319 CB ILE A 21 -0.746 32.460 5.271 1.00 0.00 C ATOM 320 CG1 ILE A 21 -1.665 33.057 6.338 1.00 0.00 C ATOM 321 CG2 ILE A 21 -1.321 32.690 3.881 1.00 0.00 C ATOM 322 CD1 ILE A 21 -3.004 32.361 6.442 1.00 0.00 C ATOM 0 HA ILE A 21 -1.446 30.419 5.235 1.00 0.00 H new ATOM 0 HB ILE A 21 0.221 32.959 5.331 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.164 33.009 7.305 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.829 34.111 6.116 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.460 33.759 3.717 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.634 32.295 3.133 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.281 32.182 3.796 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.603 32.838 7.218 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.526 32.431 5.487 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.850 31.312 6.695 1.00 0.00 H new ATOM 334 N GLN A 22 1.575 29.786 5.319 1.00 0.00 N ATOM 335 CA GLN A 22 2.744 29.262 4.623 1.00 0.00 C ATOM 336 C GLN A 22 3.197 27.943 5.240 1.00 0.00 C ATOM 337 O GLN A 22 3.551 27.886 6.417 1.00 0.00 O ATOM 338 CB GLN A 22 3.887 30.278 4.665 1.00 0.00 C ATOM 339 CG GLN A 22 3.831 31.303 3.545 1.00 0.00 C ATOM 340 CD GLN A 22 4.500 30.817 2.274 1.00 0.00 C ATOM 341 OE1 GLN A 22 5.713 30.607 2.239 1.00 0.00 O ATOM 342 NE2 GLN A 22 3.712 30.634 1.222 1.00 0.00 N ATOM 0 H GLN A 22 1.555 29.588 6.319 1.00 0.00 H new ATOM 0 HA GLN A 22 2.467 29.081 3.584 1.00 0.00 H new ATOM 0 HB2 GLN A 22 3.865 30.797 5.623 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.837 29.746 4.612 1.00 0.00 H new ATOM 0 HG2 GLN A 22 2.790 31.547 3.333 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.313 32.223 3.876 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.712 30.820 1.295 1.00 0.00 H new ATOM 0 HE22 GLN A 22 4.106 30.307 0.340 1.00 0.00 H new ATOM 351 N ASP A 23 3.184 26.885 4.436 1.00 0.00 N ATOM 352 CA ASP A 23 3.594 25.565 4.903 1.00 0.00 C ATOM 353 C ASP A 23 5.030 25.594 5.418 1.00 0.00 C ATOM 354 O ASP A 23 5.352 24.958 6.421 1.00 0.00 O ATOM 355 CB ASP A 23 3.464 24.539 3.776 1.00 0.00 C ATOM 356 CG ASP A 23 4.464 24.774 2.661 1.00 0.00 C ATOM 357 OD1 ASP A 23 4.387 25.836 2.009 1.00 0.00 O ATOM 358 OD2 ASP A 23 5.322 23.894 2.439 1.00 0.00 O ATOM 0 H ASP A 23 2.894 26.915 3.458 1.00 0.00 H new ATOM 0 HA ASP A 23 2.938 25.276 5.724 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.606 23.538 4.182 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.454 24.577 3.368 1.00 0.00 H new ATOM 363 N MET A 24 5.888 26.334 4.723 1.00 0.00 N ATOM 364 CA MET A 24 7.289 26.444 5.111 1.00 0.00 C ATOM 365 C MET A 24 7.419 26.962 6.540 1.00 0.00 C ATOM 366 O MET A 24 8.255 26.487 7.309 1.00 0.00 O ATOM 367 CB MET A 24 8.035 27.373 4.151 1.00 0.00 C ATOM 368 CG MET A 24 8.886 26.635 3.130 1.00 0.00 C ATOM 369 SD MET A 24 8.482 27.085 1.432 1.00 0.00 S ATOM 370 CE MET A 24 8.116 25.476 0.734 1.00 0.00 C ATOM 0 H MET A 24 5.638 26.866 3.889 1.00 0.00 H new ATOM 0 HA MET A 24 7.732 25.449 5.062 1.00 0.00 H new ATOM 0 HB2 MET A 24 7.311 27.997 3.626 1.00 0.00 H new ATOM 0 HB3 MET A 24 8.673 28.042 4.728 1.00 0.00 H new ATOM 0 HG2 MET A 24 9.938 26.849 3.318 1.00 0.00 H new ATOM 0 HG3 MET A 24 8.751 25.561 3.259 1.00 0.00 H new ATOM 0 HE1 MET A 24 8.004 25.565 -0.347 1.00 0.00 H new ATOM 0 HE2 MET A 24 8.931 24.788 0.959 1.00 0.00 H new ATOM 0 HE3 MET A 24 7.190 25.095 1.164 1.00 0.00 H new ATOM 380 N ASP A 25 6.587 27.938 6.889 1.00 0.00 N ATOM 381 CA ASP A 25 6.608 28.520 8.226 1.00 0.00 C ATOM 382 C ASP A 25 6.126 27.512 9.264 1.00 0.00 C ATOM 383 O ASP A 25 6.792 27.278 10.274 1.00 0.00 O ATOM 384 CB ASP A 25 5.736 29.775 8.272 1.00 0.00 C ATOM 385 CG ASP A 25 6.479 31.013 7.807 1.00 0.00 C ATOM 386 OD1 ASP A 25 7.122 31.672 8.651 1.00 0.00 O ATOM 387 OD2 ASP A 25 6.416 31.322 6.599 1.00 0.00 O ATOM 0 H ASP A 25 5.890 28.343 6.264 1.00 0.00 H new ATOM 0 HA ASP A 25 7.637 28.793 8.461 1.00 0.00 H new ATOM 0 HB2 ASP A 25 4.856 29.626 7.646 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.380 29.929 9.291 1.00 0.00 H new ATOM 392 N CYS A 26 4.964 26.919 9.011 1.00 0.00 N ATOM 393 CA CYS A 26 4.391 25.937 9.924 1.00 0.00 C ATOM 394 C CYS A 26 5.370 24.794 10.178 1.00 0.00 C ATOM 395 O CYS A 26 5.439 24.256 11.282 1.00 0.00 O ATOM 396 CB CYS A 26 3.082 25.385 9.357 1.00 0.00 C ATOM 397 SG CYS A 26 1.696 26.568 9.400 1.00 0.00 S ATOM 0 H CYS A 26 4.400 27.102 8.181 1.00 0.00 H new ATOM 0 HA CYS A 26 4.187 26.435 10.872 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.248 25.073 8.326 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.802 24.494 9.918 1.00 0.00 H new ATOM 402 N ASN A 27 6.125 24.429 9.147 1.00 0.00 N ATOM 403 CA ASN A 27 7.100 23.350 9.258 1.00 0.00 C ATOM 404 C ASN A 27 8.180 23.695 10.279 1.00 0.00 C ATOM 405 O ASN A 27 8.492 22.897 11.162 1.00 0.00 O ATOM 406 CB ASN A 27 7.740 23.071 7.897 1.00 0.00 C ATOM 407 CG ASN A 27 8.465 21.740 7.861 1.00 0.00 C ATOM 408 OD1 ASN A 27 7.873 20.705 7.553 1.00 0.00 O ATOM 409 ND2 ASN A 27 9.755 21.760 8.177 1.00 0.00 N ATOM 0 H ASN A 27 6.080 24.864 8.226 1.00 0.00 H new ATOM 0 HA ASN A 27 6.577 22.455 9.597 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.969 23.082 7.127 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.441 23.870 7.658 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.295 20.895 8.170 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.205 22.641 8.426 1.00 0.00 H new ATOM 416 N ALA A 28 8.747 24.890 10.151 1.00 0.00 N ATOM 417 CA ALA A 28 9.790 25.343 11.063 1.00 0.00 C ATOM 418 C ALA A 28 9.248 25.504 12.480 1.00 0.00 C ATOM 419 O ALA A 28 9.964 25.287 13.456 1.00 0.00 O ATOM 420 CB ALA A 28 10.388 26.653 10.573 1.00 0.00 C ATOM 0 H ALA A 28 8.501 25.562 9.424 1.00 0.00 H new ATOM 0 HA ALA A 28 10.573 24.585 11.085 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.165 26.979 11.264 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.820 26.508 9.583 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.608 27.412 10.521 1.00 0.00 H new ATOM 426 N ALA A 29 7.979 25.886 12.583 1.00 0.00 N ATOM 427 CA ALA A 29 7.342 26.075 13.880 1.00 0.00 C ATOM 428 C ALA A 29 7.371 24.789 14.699 1.00 0.00 C ATOM 429 O ALA A 29 7.680 24.806 15.891 1.00 0.00 O ATOM 430 CB ALA A 29 5.909 26.555 13.699 1.00 0.00 C ATOM 0 H ALA A 29 7.372 26.070 11.784 1.00 0.00 H new ATOM 0 HA ALA A 29 7.903 26.835 14.425 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.445 26.692 14.676 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.908 27.503 13.161 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.346 25.814 13.131 1.00 0.00 H new ATOM 436 N CYS A 30 7.048 23.674 14.052 1.00 0.00 N ATOM 437 CA CYS A 30 7.036 22.378 14.720 1.00 0.00 C ATOM 438 C CYS A 30 8.451 21.946 15.095 1.00 0.00 C ATOM 439 O CYS A 30 8.751 21.714 16.266 1.00 0.00 O ATOM 440 CB CYS A 30 6.391 21.323 13.820 1.00 0.00 C ATOM 441 SG CYS A 30 4.833 21.860 13.044 1.00 0.00 S ATOM 0 H CYS A 30 6.791 23.642 13.065 1.00 0.00 H new ATOM 0 HA CYS A 30 6.450 22.474 15.634 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.098 21.047 13.038 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.201 20.426 14.409 1.00 0.00 H new ATOM 446 N VAL A 31 9.317 21.841 14.092 1.00 0.00 N ATOM 447 CA VAL A 31 10.700 21.439 14.316 1.00 0.00 C ATOM 448 C VAL A 31 11.374 22.337 15.347 1.00 0.00 C ATOM 449 O VAL A 31 12.326 21.931 16.014 1.00 0.00 O ATOM 450 CB VAL A 31 11.514 21.477 13.008 1.00 0.00 C ATOM 451 CG1 VAL A 31 11.350 20.176 12.239 1.00 0.00 C ATOM 452 CG2 VAL A 31 11.097 22.666 12.156 1.00 0.00 C ATOM 0 H VAL A 31 9.085 22.029 13.117 1.00 0.00 H new ATOM 0 HA VAL A 31 10.675 20.416 14.691 1.00 0.00 H new ATOM 0 HB VAL A 31 12.568 21.591 13.260 1.00 0.00 H new ATOM 0 HG11 VAL A 31 11.932 20.222 11.318 1.00 0.00 H new ATOM 0 HG12 VAL A 31 11.702 19.345 12.850 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.298 20.027 11.996 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.682 22.677 11.236 1.00 0.00 H new ATOM 0 HG22 VAL A 31 10.038 22.585 11.912 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.272 23.589 12.709 1.00 0.00 H new ATOM 462 N LYS A 32 10.873 23.561 15.475 1.00 0.00 N ATOM 463 CA LYS A 32 11.424 24.518 16.427 1.00 0.00 C ATOM 464 C LYS A 32 10.708 24.423 17.770 1.00 0.00 C ATOM 465 O LYS A 32 11.238 24.846 18.797 1.00 0.00 O ATOM 466 CB LYS A 32 11.309 25.941 15.875 1.00 0.00 C ATOM 467 CG LYS A 32 12.136 26.959 16.641 1.00 0.00 C ATOM 468 CD LYS A 32 13.456 27.244 15.944 1.00 0.00 C ATOM 469 CE LYS A 32 14.599 26.461 16.572 1.00 0.00 C ATOM 470 NZ LYS A 32 15.894 26.721 15.884 1.00 0.00 N ATOM 0 H LYS A 32 10.086 23.914 14.931 1.00 0.00 H new ATOM 0 HA LYS A 32 12.476 24.277 16.579 1.00 0.00 H new ATOM 0 HB2 LYS A 32 11.622 25.943 14.831 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.263 26.246 15.895 1.00 0.00 H new ATOM 0 HG2 LYS A 32 11.570 27.885 16.744 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.328 26.589 17.648 1.00 0.00 H new ATOM 0 HD2 LYS A 32 13.374 26.986 14.888 1.00 0.00 H new ATOM 0 HD3 LYS A 32 13.673 28.311 15.996 1.00 0.00 H new ATOM 0 HE2 LYS A 32 14.687 26.729 17.625 1.00 0.00 H new ATOM 0 HE3 LYS A 32 14.374 25.395 16.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 16.647 26.169 16.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 15.819 26.442 14.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 16.122 27.734 15.944 1.00 0.00 H new ATOM 484 N GLU A 33 9.501 23.865 17.754 1.00 0.00 N ATOM 485 CA GLU A 33 8.714 23.715 18.973 1.00 0.00 C ATOM 486 C GLU A 33 9.310 22.640 19.876 1.00 0.00 C ATOM 487 O GLU A 33 9.426 22.826 21.088 1.00 0.00 O ATOM 488 CB GLU A 33 7.265 23.363 18.630 1.00 0.00 C ATOM 489 CG GLU A 33 6.285 24.494 18.893 1.00 0.00 C ATOM 490 CD GLU A 33 6.411 25.060 20.295 1.00 0.00 C ATOM 491 OE1 GLU A 33 6.258 24.287 21.263 1.00 0.00 O ATOM 492 OE2 GLU A 33 6.662 26.276 20.422 1.00 0.00 O ATOM 0 H GLU A 33 9.048 23.510 16.912 1.00 0.00 H new ATOM 0 HA GLU A 33 8.733 24.665 19.507 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.208 23.081 17.579 1.00 0.00 H new ATOM 0 HB3 GLU A 33 6.965 22.491 19.211 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.451 25.290 18.167 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.268 24.132 18.741 1.00 0.00 H new ATOM 499 N SER A 34 9.686 21.514 19.278 1.00 0.00 N ATOM 500 CA SER A 34 10.266 20.406 20.029 1.00 0.00 C ATOM 501 C SER A 34 11.506 19.863 19.324 1.00 0.00 C ATOM 502 O SER A 34 11.986 20.446 18.353 1.00 0.00 O ATOM 503 CB SER A 34 9.237 19.289 20.208 1.00 0.00 C ATOM 504 OG SER A 34 7.931 19.745 19.899 1.00 0.00 O ATOM 0 H SER A 34 9.600 21.345 18.276 1.00 0.00 H new ATOM 0 HA SER A 34 10.560 20.779 21.010 1.00 0.00 H new ATOM 0 HB2 SER A 34 9.494 18.447 19.565 1.00 0.00 H new ATOM 0 HB3 SER A 34 9.265 18.925 21.235 1.00 0.00 H new ATOM 0 HG SER A 34 7.522 19.145 19.241 1.00 0.00 H new ATOM 510 N GLU A 35 12.018 18.741 19.822 1.00 0.00 N ATOM 511 CA GLU A 35 13.202 18.119 19.241 1.00 0.00 C ATOM 512 C GLU A 35 12.882 16.720 18.724 1.00 0.00 C ATOM 513 O GLU A 35 13.776 15.891 18.551 1.00 0.00 O ATOM 514 CB GLU A 35 14.327 18.048 20.275 1.00 0.00 C ATOM 515 CG GLU A 35 13.897 17.448 21.602 1.00 0.00 C ATOM 516 CD GLU A 35 14.084 18.405 22.764 1.00 0.00 C ATOM 517 OE1 GLU A 35 15.224 18.520 23.261 1.00 0.00 O ATOM 518 OE2 GLU A 35 13.090 19.040 23.174 1.00 0.00 O ATOM 0 H GLU A 35 11.632 18.245 20.625 1.00 0.00 H new ATOM 0 HA GLU A 35 13.529 18.732 18.401 1.00 0.00 H new ATOM 0 HB2 GLU A 35 15.147 17.457 19.867 1.00 0.00 H new ATOM 0 HB3 GLU A 35 14.714 19.052 20.448 1.00 0.00 H new ATOM 0 HG2 GLU A 35 12.848 17.156 21.542 1.00 0.00 H new ATOM 0 HG3 GLU A 35 14.470 16.540 21.788 1.00 0.00 H new ATOM 525 N SER A 36 11.601 16.463 18.479 1.00 0.00 N ATOM 526 CA SER A 36 11.162 15.163 17.986 1.00 0.00 C ATOM 527 C SER A 36 10.467 15.301 16.636 1.00 0.00 C ATOM 528 O SER A 36 10.544 14.408 15.791 1.00 0.00 O ATOM 529 CB SER A 36 10.218 14.504 18.994 1.00 0.00 C ATOM 530 OG SER A 36 9.584 15.475 19.809 1.00 0.00 O ATOM 0 H SER A 36 10.849 17.138 18.614 1.00 0.00 H new ATOM 0 HA SER A 36 12.043 14.534 17.859 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.464 13.921 18.464 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.777 13.808 19.620 1.00 0.00 H new ATOM 0 HG SER A 36 8.985 15.029 20.443 1.00 0.00 H new ATOM 536 N TYR A 37 9.787 16.425 16.439 1.00 0.00 N ATOM 537 CA TYR A 37 9.075 16.680 15.193 1.00 0.00 C ATOM 538 C TYR A 37 10.034 17.158 14.106 1.00 0.00 C ATOM 539 O TYR A 37 10.694 18.187 14.252 1.00 0.00 O ATOM 540 CB TYR A 37 7.976 17.721 15.412 1.00 0.00 C ATOM 541 CG TYR A 37 7.021 17.366 16.530 1.00 0.00 C ATOM 542 CD1 TYR A 37 5.896 16.587 16.289 1.00 0.00 C ATOM 543 CD2 TYR A 37 7.245 17.810 17.828 1.00 0.00 C ATOM 544 CE1 TYR A 37 5.021 16.262 17.307 1.00 0.00 C ATOM 545 CE2 TYR A 37 6.376 17.488 18.852 1.00 0.00 C ATOM 546 CZ TYR A 37 5.265 16.714 18.587 1.00 0.00 C ATOM 547 OH TYR A 37 4.397 16.391 19.604 1.00 0.00 O ATOM 0 H TYR A 37 9.714 17.174 17.127 1.00 0.00 H new ATOM 0 HA TYR A 37 8.620 15.745 14.866 1.00 0.00 H new ATOM 0 HB2 TYR A 37 8.437 18.684 15.631 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.411 17.841 14.487 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.702 16.229 15.288 1.00 0.00 H new ATOM 0 HD2 TYR A 37 8.113 18.417 18.039 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.150 15.657 17.102 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.565 17.840 19.855 1.00 0.00 H new ATOM 0 HH TYR A 37 4.714 16.787 20.443 1.00 0.00 H new ATOM 557 N THR A 38 10.104 16.403 13.014 1.00 0.00 N ATOM 558 CA THR A 38 10.981 16.747 11.902 1.00 0.00 C ATOM 559 C THR A 38 10.176 17.089 10.653 1.00 0.00 C ATOM 560 O THR A 38 10.628 16.866 9.531 1.00 0.00 O ATOM 561 CB THR A 38 11.951 15.596 11.574 1.00 0.00 C ATOM 562 OG1 THR A 38 13.007 16.070 10.732 1.00 0.00 O ATOM 563 CG2 THR A 38 11.221 14.453 10.886 1.00 0.00 C ATOM 0 H THR A 38 9.564 15.549 12.876 1.00 0.00 H new ATOM 0 HA THR A 38 11.556 17.620 12.211 1.00 0.00 H new ATOM 0 HB THR A 38 12.371 15.227 12.509 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.625 16.515 9.947 1.00 0.00 H new ATOM 0 HG21 THR A 38 11.926 13.652 10.664 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.437 14.075 11.542 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.776 14.812 9.958 1.00 0.00 H new ATOM 571 N GLY A 39 8.981 17.635 10.856 1.00 0.00 N ATOM 572 CA GLY A 39 8.132 18.000 9.736 1.00 0.00 C ATOM 573 C GLY A 39 6.898 18.765 10.170 1.00 0.00 C ATOM 574 O GLY A 39 6.588 18.836 11.358 1.00 0.00 O ATOM 0 H GLY A 39 8.585 17.831 11.775 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.703 18.607 9.033 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.828 17.098 9.205 1.00 0.00 H new ATOM 578 N GLY A 40 6.191 19.343 9.203 1.00 0.00 N ATOM 579 CA GLY A 40 4.993 20.101 9.511 1.00 0.00 C ATOM 580 C GLY A 40 4.509 20.925 8.334 1.00 0.00 C ATOM 581 O GLY A 40 5.310 21.520 7.612 1.00 0.00 O ATOM 0 H GLY A 40 6.427 19.299 8.212 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.203 19.416 9.820 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.192 20.761 10.355 1.00 0.00 H new ATOM 585 N PHE A 41 3.195 20.959 8.138 1.00 0.00 N ATOM 586 CA PHE A 41 2.606 21.713 7.038 1.00 0.00 C ATOM 587 C PHE A 41 1.416 22.537 7.520 1.00 0.00 C ATOM 588 O PHE A 41 0.771 22.196 8.512 1.00 0.00 O ATOM 589 CB PHE A 41 2.166 20.766 5.920 1.00 0.00 C ATOM 590 CG PHE A 41 3.265 20.425 4.955 1.00 0.00 C ATOM 591 CD1 PHE A 41 4.361 19.684 5.367 1.00 0.00 C ATOM 592 CD2 PHE A 41 3.203 20.845 3.636 1.00 0.00 C ATOM 593 CE1 PHE A 41 5.374 19.369 4.481 1.00 0.00 C ATOM 594 CE2 PHE A 41 4.213 20.533 2.746 1.00 0.00 C ATOM 595 CZ PHE A 41 5.300 19.793 3.169 1.00 0.00 C ATOM 0 H PHE A 41 2.518 20.473 8.727 1.00 0.00 H new ATOM 0 HA PHE A 41 3.364 22.394 6.650 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.784 19.846 6.363 1.00 0.00 H new ATOM 0 HB3 PHE A 41 1.341 21.222 5.372 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.424 19.349 6.392 1.00 0.00 H new ATOM 0 HD2 PHE A 41 2.355 21.423 3.299 1.00 0.00 H new ATOM 0 HE1 PHE A 41 6.223 18.791 4.815 1.00 0.00 H new ATOM 0 HE2 PHE A 41 4.153 20.867 1.721 1.00 0.00 H new ATOM 0 HZ PHE A 41 6.090 19.547 2.475 1.00 0.00 H new ATOM 605 N CYS A 42 1.130 23.624 6.811 1.00 0.00 N ATOM 606 CA CYS A 42 0.019 24.499 7.165 1.00 0.00 C ATOM 607 C CYS A 42 -1.107 24.390 6.141 1.00 0.00 C ATOM 608 O CYS A 42 -0.860 24.240 4.945 1.00 0.00 O ATOM 609 CB CYS A 42 0.495 25.949 7.263 1.00 0.00 C ATOM 610 SG CYS A 42 0.874 26.495 8.959 1.00 0.00 S ATOM 0 H CYS A 42 1.653 23.920 5.987 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.364 24.183 8.135 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.386 26.070 6.646 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.273 26.601 6.846 1.00 0.00 H new ATOM 615 N ASN A 43 -2.345 24.466 6.620 1.00 0.00 N ATOM 616 CA ASN A 43 -3.509 24.375 5.747 1.00 0.00 C ATOM 617 C ASN A 43 -4.595 25.354 6.184 1.00 0.00 C ATOM 618 O ASN A 43 -4.856 25.516 7.376 1.00 0.00 O ATOM 619 CB ASN A 43 -4.063 22.949 5.747 1.00 0.00 C ATOM 620 CG ASN A 43 -3.955 22.287 7.107 1.00 0.00 C ATOM 621 OD1 ASN A 43 -2.952 21.644 7.419 1.00 0.00 O ATOM 622 ND2 ASN A 43 -4.990 22.441 7.924 1.00 0.00 N ATOM 0 H ASN A 43 -2.567 24.590 7.608 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.195 24.636 4.736 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -5.108 22.968 5.437 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.523 22.352 5.012 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -4.974 22.018 8.852 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.801 22.982 7.624 1.00 0.00 H new ATOM 629 N GLY A 44 -5.224 26.005 5.211 1.00 0.00 N ATOM 630 CA GLY A 44 -6.274 26.960 5.515 1.00 0.00 C ATOM 631 C GLY A 44 -7.657 26.343 5.444 1.00 0.00 C ATOM 632 O GLY A 44 -8.127 25.981 4.365 1.00 0.00 O ATOM 0 H GLY A 44 -5.025 25.888 4.217 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.112 27.368 6.513 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.215 27.794 4.816 1.00 0.00 H new ATOM 636 N ARG A 45 -8.310 26.221 6.595 1.00 0.00 N ATOM 637 CA ARG A 45 -9.646 25.641 6.659 1.00 0.00 C ATOM 638 C ARG A 45 -10.517 26.393 7.661 1.00 0.00 C ATOM 639 O ARG A 45 -10.026 27.088 8.549 1.00 0.00 O ATOM 640 CB ARG A 45 -9.565 24.163 7.045 1.00 0.00 C ATOM 641 CG ARG A 45 -9.514 23.927 8.546 1.00 0.00 C ATOM 642 CD ARG A 45 -9.059 22.514 8.872 1.00 0.00 C ATOM 643 NE ARG A 45 -10.174 21.658 9.270 1.00 0.00 N ATOM 644 CZ ARG A 45 -10.090 20.335 9.358 1.00 0.00 C ATOM 645 NH1 ARG A 45 -8.949 19.720 9.079 1.00 0.00 N ATOM 646 NH2 ARG A 45 -11.148 19.625 9.727 1.00 0.00 N ATOM 0 H ARG A 45 -7.935 26.516 7.496 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.101 25.727 5.672 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -10.428 23.641 6.633 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -8.679 23.725 6.587 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -8.834 24.644 9.005 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -10.500 24.101 8.977 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -8.564 22.083 8.002 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -8.322 22.546 9.675 1.00 0.00 H new ATOM 0 HE ARG A 45 -11.066 22.100 9.492 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -8.133 20.263 8.796 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -8.887 18.704 9.147 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -12.027 20.095 9.943 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -11.082 18.609 9.794 1.00 0.00 H new ATOM 660 N PRO A 46 -11.843 26.251 7.515 1.00 0.00 N ATOM 661 CA PRO A 46 -12.812 26.908 8.397 1.00 0.00 C ATOM 662 C PRO A 46 -12.805 26.322 9.805 1.00 0.00 C ATOM 663 O PRO A 46 -12.572 25.129 10.005 1.00 0.00 O ATOM 664 CB PRO A 46 -14.154 26.640 7.713 1.00 0.00 C ATOM 665 CG PRO A 46 -13.935 25.397 6.922 1.00 0.00 C ATOM 666 CD PRO A 46 -12.499 25.437 6.478 1.00 0.00 C ATOM 0 HA PRO A 46 -12.590 27.967 8.529 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -14.952 26.508 8.444 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -14.444 27.472 7.071 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -14.133 24.511 7.525 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.608 25.356 6.065 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -12.068 24.437 6.420 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -12.396 25.886 5.490 1.00 0.00 H new ATOM 674 N PRO A 47 -13.066 27.177 10.805 1.00 0.00 N ATOM 675 CA PRO A 47 -13.344 28.598 10.578 1.00 0.00 C ATOM 676 C PRO A 47 -12.109 29.364 10.115 1.00 0.00 C ATOM 677 O PRO A 47 -12.156 30.101 9.130 1.00 0.00 O ATOM 678 CB PRO A 47 -13.796 29.095 11.953 1.00 0.00 C ATOM 679 CG PRO A 47 -13.161 28.158 12.922 1.00 0.00 C ATOM 680 CD PRO A 47 -13.110 26.822 12.233 1.00 0.00 C ATOM 0 HA PRO A 47 -14.083 28.748 9.791 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -13.476 30.122 12.128 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -14.882 29.080 12.042 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -12.161 28.496 13.193 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -13.739 28.100 13.844 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -12.232 26.249 12.532 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -13.983 26.214 12.469 1.00 0.00 H new ATOM 688 N PHE A 48 -11.004 29.184 10.831 1.00 0.00 N ATOM 689 CA PHE A 48 -9.756 29.858 10.494 1.00 0.00 C ATOM 690 C PHE A 48 -8.661 28.846 10.171 1.00 0.00 C ATOM 691 O PHE A 48 -8.732 27.686 10.577 1.00 0.00 O ATOM 692 CB PHE A 48 -9.310 30.759 11.648 1.00 0.00 C ATOM 693 CG PHE A 48 -9.642 32.208 11.440 1.00 0.00 C ATOM 694 CD1 PHE A 48 -10.880 32.584 10.943 1.00 0.00 C ATOM 695 CD2 PHE A 48 -8.718 33.195 11.742 1.00 0.00 C ATOM 696 CE1 PHE A 48 -11.188 33.918 10.750 1.00 0.00 C ATOM 697 CE2 PHE A 48 -9.021 34.530 11.551 1.00 0.00 C ATOM 698 CZ PHE A 48 -10.258 34.892 11.056 1.00 0.00 C ATOM 0 H PHE A 48 -10.948 28.577 11.649 1.00 0.00 H new ATOM 0 HA PHE A 48 -9.931 30.472 9.610 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -9.780 30.415 12.569 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -8.233 30.657 11.783 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -11.612 31.827 10.704 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -7.749 32.918 12.131 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -12.155 34.198 10.360 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -8.291 35.289 11.789 1.00 0.00 H new ATOM 0 HZ PHE A 48 -10.498 35.935 10.908 1.00 0.00 H new ATOM 708 N LYS A 49 -7.647 29.293 9.437 1.00 0.00 N ATOM 709 CA LYS A 49 -6.536 28.429 9.059 1.00 0.00 C ATOM 710 C LYS A 49 -5.861 27.839 10.293 1.00 0.00 C ATOM 711 O LYS A 49 -5.956 28.393 11.387 1.00 0.00 O ATOM 712 CB LYS A 49 -5.513 29.211 8.231 1.00 0.00 C ATOM 713 CG LYS A 49 -4.509 29.979 9.073 1.00 0.00 C ATOM 714 CD LYS A 49 -5.191 31.028 9.936 1.00 0.00 C ATOM 715 CE LYS A 49 -5.903 32.071 9.088 1.00 0.00 C ATOM 716 NZ LYS A 49 -5.392 33.444 9.355 1.00 0.00 N ATOM 0 H LYS A 49 -7.572 30.250 9.092 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.933 27.611 8.457 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -4.976 28.518 7.583 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -6.041 29.910 7.582 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -3.959 29.285 9.709 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.780 30.461 8.422 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.909 30.545 10.599 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.451 31.516 10.570 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.771 31.833 8.033 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.973 32.036 9.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -5.902 34.126 8.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.541 33.681 10.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -4.376 33.485 9.137 1.00 0.00 H new ATOM 730 N GLN A 50 -5.180 26.712 10.108 1.00 0.00 N ATOM 731 CA GLN A 50 -4.490 26.048 11.207 1.00 0.00 C ATOM 732 C GLN A 50 -3.168 25.449 10.737 1.00 0.00 C ATOM 733 O GLN A 50 -2.977 25.198 9.547 1.00 0.00 O ATOM 734 CB GLN A 50 -5.375 24.955 11.807 1.00 0.00 C ATOM 735 CG GLN A 50 -5.641 23.798 10.857 1.00 0.00 C ATOM 736 CD GLN A 50 -5.678 22.458 11.566 1.00 0.00 C ATOM 737 OE1 GLN A 50 -4.506 21.879 11.801 1.00 0.00 O flip ATOM 738 NE2 GLN A 50 -6.749 21.948 11.898 1.00 0.00 N flip ATOM 0 H GLN A 50 -5.092 26.240 9.208 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.278 26.794 11.973 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -4.902 24.571 12.711 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -6.327 25.394 12.108 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -6.591 23.962 10.348 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -4.867 23.778 10.090 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -7.626 22.428 11.698 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.758 21.046 12.373 1.00 0.00 H new ATOM 747 N CYS A 51 -2.259 25.221 11.679 1.00 0.00 N ATOM 748 CA CYS A 51 -0.955 24.652 11.362 1.00 0.00 C ATOM 749 C CYS A 51 -0.861 23.207 11.844 1.00 0.00 C ATOM 750 O CYS A 51 -1.318 22.875 12.938 1.00 0.00 O ATOM 751 CB CYS A 51 0.158 25.487 11.999 1.00 0.00 C ATOM 752 SG CYS A 51 0.738 26.867 10.960 1.00 0.00 S ATOM 0 H CYS A 51 -2.402 25.422 12.669 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.834 24.664 10.279 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -0.199 25.886 12.948 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.003 24.836 12.225 1.00 0.00 H new ATOM 757 N PHE A 52 -0.264 22.352 11.020 1.00 0.00 N ATOM 758 CA PHE A 52 -0.110 20.942 11.361 1.00 0.00 C ATOM 759 C PHE A 52 1.363 20.546 11.384 1.00 0.00 C ATOM 760 O PHE A 52 2.170 21.068 10.613 1.00 0.00 O ATOM 761 CB PHE A 52 -0.870 20.068 10.362 1.00 0.00 C ATOM 762 CG PHE A 52 -2.084 19.405 10.947 1.00 0.00 C ATOM 763 CD1 PHE A 52 -1.995 18.687 12.129 1.00 0.00 C ATOM 764 CD2 PHE A 52 -3.314 19.499 10.316 1.00 0.00 C ATOM 765 CE1 PHE A 52 -3.111 18.075 12.669 1.00 0.00 C ATOM 766 CE2 PHE A 52 -4.433 18.890 10.852 1.00 0.00 C ATOM 767 CZ PHE A 52 -4.331 18.178 12.031 1.00 0.00 C ATOM 0 H PHE A 52 0.121 22.611 10.112 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.525 20.787 12.357 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -1.174 20.681 9.513 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.197 19.302 9.977 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -1.044 18.605 12.634 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.399 20.055 9.394 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -3.028 17.517 13.590 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.386 18.971 10.350 1.00 0.00 H new ATOM 0 HZ PHE A 52 -5.204 17.703 12.453 1.00 0.00 H new ATOM 777 N CYS A 53 1.707 19.620 12.272 1.00 0.00 N ATOM 778 CA CYS A 53 3.083 19.154 12.398 1.00 0.00 C ATOM 779 C CYS A 53 3.187 17.670 12.055 1.00 0.00 C ATOM 780 O CYS A 53 2.194 16.943 12.083 1.00 0.00 O ATOM 781 CB CYS A 53 3.599 19.398 13.817 1.00 0.00 C ATOM 782 SG CYS A 53 3.350 21.100 14.416 1.00 0.00 S ATOM 0 H CYS A 53 1.051 19.177 12.916 1.00 0.00 H new ATOM 0 HA CYS A 53 3.697 19.716 11.694 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.100 18.708 14.497 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.663 19.164 13.850 1.00 0.00 H new ATOM 787 N THR A 54 4.398 17.227 11.731 1.00 0.00 N ATOM 788 CA THR A 54 4.633 15.832 11.381 1.00 0.00 C ATOM 789 C THR A 54 5.943 15.330 11.977 1.00 0.00 C ATOM 790 O THR A 54 6.939 16.053 12.012 1.00 0.00 O ATOM 791 CB THR A 54 4.666 15.633 9.854 1.00 0.00 C ATOM 792 OG1 THR A 54 5.680 16.462 9.274 1.00 0.00 O ATOM 793 CG2 THR A 54 3.317 15.966 9.236 1.00 0.00 C ATOM 0 H THR A 54 5.231 17.815 11.704 1.00 0.00 H new ATOM 0 HA THR A 54 3.804 15.258 11.796 1.00 0.00 H new ATOM 0 HB THR A 54 4.893 14.586 9.651 1.00 0.00 H new ATOM 0 HG1 THR A 54 5.696 16.329 8.303 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.365 15.818 8.157 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.552 15.314 9.658 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.066 17.005 9.449 1.00 0.00 H new ATOM 801 N LYS A 55 5.937 14.086 12.443 1.00 0.00 N ATOM 802 CA LYS A 55 7.126 13.484 13.036 1.00 0.00 C ATOM 803 C LYS A 55 7.180 11.987 12.747 1.00 0.00 C ATOM 804 O LYS A 55 6.162 11.342 12.495 1.00 0.00 O ATOM 805 CB LYS A 55 7.145 13.724 14.547 1.00 0.00 C ATOM 806 CG LYS A 55 6.171 12.848 15.314 1.00 0.00 C ATOM 807 CD LYS A 55 6.223 13.129 16.807 1.00 0.00 C ATOM 808 CE LYS A 55 7.006 12.056 17.549 1.00 0.00 C ATOM 809 NZ LYS A 55 6.365 10.718 17.427 1.00 0.00 N ATOM 0 H LYS A 55 5.121 13.474 12.422 1.00 0.00 H new ATOM 0 HA LYS A 55 8.002 13.954 12.589 1.00 0.00 H new ATOM 0 HB2 LYS A 55 8.153 13.547 14.922 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.912 14.770 14.743 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.159 13.019 14.946 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.403 11.799 15.132 1.00 0.00 H new ATOM 0 HD2 LYS A 55 6.683 14.102 16.979 1.00 0.00 H new ATOM 0 HD3 LYS A 55 5.209 13.181 17.204 1.00 0.00 H new ATOM 0 HE2 LYS A 55 8.021 12.010 17.155 1.00 0.00 H new ATOM 0 HE3 LYS A 55 7.085 12.326 18.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 6.410 10.227 18.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 5.371 10.834 17.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 6.866 10.157 16.709 1.00 0.00 H new ATOM 823 N PRO A 56 8.395 11.420 12.786 1.00 0.00 N ATOM 824 CA PRO A 56 8.610 9.992 12.534 1.00 0.00 C ATOM 825 C PRO A 56 8.056 9.116 13.652 1.00 0.00 C ATOM 826 O PRO A 56 8.782 8.728 14.568 1.00 0.00 O ATOM 827 CB PRO A 56 10.134 9.870 12.463 1.00 0.00 C ATOM 828 CG PRO A 56 10.643 11.014 13.270 1.00 0.00 C ATOM 829 CD PRO A 56 9.652 12.128 13.081 1.00 0.00 C ATOM 0 HA PRO A 56 8.100 9.656 11.631 1.00 0.00 H new ATOM 0 HB2 PRO A 56 10.474 8.917 12.868 1.00 0.00 H new ATOM 0 HB3 PRO A 56 10.488 9.923 11.433 1.00 0.00 H new ATOM 0 HG2 PRO A 56 10.728 10.742 14.322 1.00 0.00 H new ATOM 0 HG3 PRO A 56 11.636 11.315 12.937 1.00 0.00 H new ATOM 0 HD2 PRO A 56 9.565 12.745 13.976 1.00 0.00 H new ATOM 0 HD3 PRO A 56 9.942 12.789 12.265 1.00 0.00 H new ATOM 837 N CYS A 57 6.766 8.806 13.572 1.00 0.00 N ATOM 838 CA CYS A 57 6.115 7.975 14.577 1.00 0.00 C ATOM 839 C CYS A 57 6.918 6.704 14.836 1.00 0.00 C ATOM 840 O CYS A 57 7.829 6.367 14.080 1.00 0.00 O ATOM 841 CB CYS A 57 4.697 7.614 14.130 1.00 0.00 C ATOM 842 SG CYS A 57 3.383 8.370 15.139 1.00 0.00 S ATOM 0 H CYS A 57 6.151 9.118 12.821 1.00 0.00 H new ATOM 0 HA CYS A 57 6.062 8.545 15.505 1.00 0.00 H new ATOM 0 HB2 CYS A 57 4.566 7.921 13.093 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.584 6.530 14.158 1.00 0.00 H new