USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 279 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 4 LYS NZ :NH3+ -149:sc= -0.213 (180deg=-1.12!) USER MOD Single : A 5 LYS NZ :NH3+ -106:sc= -1.74 (180deg=-2.56!) USER MOD Single : A 7 THR OG1 : rot -150:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= -0.588 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 11:sc= 0.388 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 48:sc= -0.0932 USER MOD Single : A 37 GLN : amide:sc= -1.68 K(o=-1.7,f=-2.4!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= -0.0919 USER MOD Single : A 51 THR OG1 : rot 180:sc= -1.23 USER MOD Single : A 52 THR OG1 : rot -76:sc= 0.206 USER MOD ----------------------------------------------------------------- ATOM 34 N ILE A 3 -0.797 -24.631 9.178 1.00 0.00 N ATOM 35 CA ILE A 3 -1.604 -23.568 8.587 1.00 0.00 C ATOM 36 C ILE A 3 -1.332 -23.450 7.090 1.00 0.00 C ATOM 37 O ILE A 3 -0.187 -23.535 6.646 1.00 0.00 O ATOM 38 CB ILE A 3 -1.290 -22.236 9.269 1.00 0.00 C ATOM 39 CG1 ILE A 3 -1.677 -21.084 8.340 1.00 0.00 C ATOM 40 CG2 ILE A 3 0.206 -22.158 9.580 1.00 0.00 C ATOM 41 CD1 ILE A 3 -1.690 -19.775 9.130 1.00 0.00 C ATOM 0 HA ILE A 3 -2.656 -23.815 8.733 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.857 -22.163 10.197 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.969 -21.016 7.514 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.659 -21.268 7.904 1.00 0.00 H new ATOM 0 HG21 ILE A 3 0.428 -21.208 10.066 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.483 -22.978 10.243 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.775 -22.233 8.653 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.966 -18.954 8.469 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.415 -19.847 9.941 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.699 -19.590 9.544 1.00 0.00 H new ATOM 53 N LYS A 4 -2.395 -23.250 6.319 1.00 0.00 N ATOM 54 CA LYS A 4 -2.269 -23.118 4.872 1.00 0.00 C ATOM 55 C LYS A 4 -3.022 -21.886 4.384 1.00 0.00 C ATOM 56 O LYS A 4 -4.116 -21.587 4.862 1.00 0.00 O ATOM 57 CB LYS A 4 -2.828 -24.365 4.185 1.00 0.00 C ATOM 58 CG LYS A 4 -4.282 -24.577 4.614 1.00 0.00 C ATOM 59 CD LYS A 4 -5.179 -24.638 3.377 1.00 0.00 C ATOM 60 CE LYS A 4 -6.536 -25.234 3.758 1.00 0.00 C ATOM 61 NZ LYS A 4 -6.346 -26.630 4.242 1.00 0.00 N ATOM 0 H LYS A 4 -3.350 -23.176 6.670 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.213 -23.009 4.623 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.770 -24.253 3.102 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.229 -25.237 4.448 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.372 -25.500 5.186 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.601 -23.765 5.267 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.312 -23.639 2.962 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.708 -25.244 2.603 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.006 -24.629 4.534 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.204 -25.224 2.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.187 -27.196 4.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.511 -27.046 3.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.208 -26.624 5.273 1.00 0.00 H new ATOM 75 N LYS A 5 -2.434 -21.174 3.428 1.00 0.00 N ATOM 76 CA LYS A 5 -3.069 -19.978 2.890 1.00 0.00 C ATOM 77 C LYS A 5 -3.038 -19.993 1.365 1.00 0.00 C ATOM 78 O LYS A 5 -2.001 -19.737 0.753 1.00 0.00 O ATOM 79 CB LYS A 5 -2.345 -18.730 3.402 1.00 0.00 C ATOM 80 CG LYS A 5 -2.384 -18.705 4.932 1.00 0.00 C ATOM 81 CD LYS A 5 -3.702 -18.086 5.404 1.00 0.00 C ATOM 82 CE LYS A 5 -3.433 -16.700 5.993 1.00 0.00 C ATOM 83 NZ LYS A 5 -2.412 -16.808 7.073 1.00 0.00 N ATOM 0 H LYS A 5 -1.530 -21.401 3.014 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.107 -19.961 3.221 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.312 -18.728 3.054 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.817 -17.833 3.001 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.285 -19.717 5.325 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.542 -18.130 5.318 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.399 -18.009 4.570 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.169 -18.726 6.152 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.083 -16.024 5.213 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.355 -16.277 6.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.874 -16.703 7.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.948 -17.737 7.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.700 -16.059 6.954 1.00 0.00 H new ATOM 97 N ASP A 6 -4.182 -20.294 0.756 1.00 0.00 N ATOM 98 CA ASP A 6 -4.273 -20.339 -0.698 1.00 0.00 C ATOM 99 C ASP A 6 -4.996 -19.109 -1.233 1.00 0.00 C ATOM 100 O ASP A 6 -5.833 -18.518 -0.551 1.00 0.00 O ATOM 101 CB ASP A 6 -5.025 -21.598 -1.134 1.00 0.00 C ATOM 102 CG ASP A 6 -6.516 -21.440 -0.855 1.00 0.00 C ATOM 103 OD1 ASP A 6 -6.848 -20.812 0.138 1.00 0.00 O ATOM 104 OD2 ASP A 6 -7.301 -21.948 -1.637 1.00 0.00 O ATOM 0 H ASP A 6 -5.052 -20.509 1.243 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.261 -20.356 -1.103 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.863 -21.778 -2.197 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.637 -22.466 -0.601 1.00 0.00 H new ATOM 109 N THR A 7 -4.666 -18.732 -2.464 1.00 0.00 N ATOM 110 CA THR A 7 -5.285 -17.575 -3.094 1.00 0.00 C ATOM 111 C THR A 7 -6.086 -18.010 -4.321 1.00 0.00 C ATOM 112 O THR A 7 -5.944 -19.143 -4.785 1.00 0.00 O ATOM 113 CB THR A 7 -4.214 -16.562 -3.504 1.00 0.00 C ATOM 114 OG1 THR A 7 -3.790 -16.836 -4.832 1.00 0.00 O ATOM 115 CG2 THR A 7 -3.021 -16.666 -2.553 1.00 0.00 C ATOM 0 H THR A 7 -3.975 -19.210 -3.042 1.00 0.00 H new ATOM 0 HA THR A 7 -5.960 -17.106 -2.378 1.00 0.00 H new ATOM 0 HB THR A 7 -4.627 -15.555 -3.455 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.855 -16.563 -4.940 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.258 -15.944 -2.846 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.348 -16.456 -1.535 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.605 -17.672 -2.600 1.00 0.00 H new ATOM 123 N PRO A 8 -6.921 -17.152 -4.852 1.00 0.00 N ATOM 124 CA PRO A 8 -7.754 -17.468 -6.039 1.00 0.00 C ATOM 125 C PRO A 8 -7.123 -16.978 -7.341 1.00 0.00 C ATOM 126 O PRO A 8 -6.326 -16.039 -7.343 1.00 0.00 O ATOM 127 CB PRO A 8 -9.025 -16.682 -5.737 1.00 0.00 C ATOM 128 CG PRO A 8 -8.552 -15.447 -5.027 1.00 0.00 C ATOM 129 CD PRO A 8 -7.192 -15.782 -4.388 1.00 0.00 C ATOM 0 HA PRO A 8 -7.898 -18.538 -6.187 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.562 -16.431 -6.652 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.709 -17.259 -5.114 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.455 -14.615 -5.725 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.270 -15.142 -4.266 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.416 -15.088 -4.711 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.236 -15.728 -3.300 1.00 0.00 H new ATOM 137 N TYR A 9 -7.489 -17.619 -8.450 1.00 0.00 N ATOM 138 CA TYR A 9 -6.959 -17.242 -9.752 1.00 0.00 C ATOM 139 C TYR A 9 -7.947 -17.634 -10.844 1.00 0.00 C ATOM 140 O TYR A 9 -9.094 -17.972 -10.557 1.00 0.00 O ATOM 141 CB TYR A 9 -5.618 -17.937 -9.993 1.00 0.00 C ATOM 142 CG TYR A 9 -4.782 -17.105 -10.935 1.00 0.00 C ATOM 143 CD1 TYR A 9 -4.366 -15.823 -10.557 1.00 0.00 C ATOM 144 CD2 TYR A 9 -4.423 -17.617 -12.189 1.00 0.00 C ATOM 145 CE1 TYR A 9 -3.591 -15.052 -11.432 1.00 0.00 C ATOM 146 CE2 TYR A 9 -3.649 -16.846 -13.063 1.00 0.00 C ATOM 147 CZ TYR A 9 -3.233 -15.564 -12.685 1.00 0.00 C ATOM 148 OH TYR A 9 -2.469 -14.803 -13.547 1.00 0.00 O ATOM 0 H TYR A 9 -8.147 -18.398 -8.470 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.808 -16.163 -9.775 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -5.092 -18.074 -9.048 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -5.781 -18.929 -10.414 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.643 -15.429 -9.590 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.744 -18.606 -12.481 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -3.270 -14.063 -11.141 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -3.372 -17.240 -14.030 1.00 0.00 H new ATOM 0 HH TYR A 9 -2.309 -15.306 -14.373 1.00 0.00 H new ATOM 303 N LYS A 17 1.193 -19.546 -12.532 1.00 0.00 N ATOM 304 CA LYS A 17 2.184 -19.893 -11.518 1.00 0.00 C ATOM 305 C LYS A 17 2.583 -18.671 -10.693 1.00 0.00 C ATOM 306 O LYS A 17 1.838 -18.228 -9.819 1.00 0.00 O ATOM 307 CB LYS A 17 3.431 -20.483 -12.184 1.00 0.00 C ATOM 308 CG LYS A 17 3.119 -21.883 -12.720 1.00 0.00 C ATOM 309 CD LYS A 17 4.306 -22.808 -12.444 1.00 0.00 C ATOM 310 CE LYS A 17 4.168 -24.081 -13.282 1.00 0.00 C ATOM 311 NZ LYS A 17 5.425 -24.876 -13.191 1.00 0.00 N ATOM 0 HA LYS A 17 1.736 -20.631 -10.852 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.760 -19.837 -12.998 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.249 -20.533 -11.466 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.220 -22.275 -12.244 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.919 -21.839 -13.791 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.240 -22.300 -12.686 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.345 -23.060 -11.384 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.324 -24.673 -12.927 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.962 -23.824 -14.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.331 -25.741 -13.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.220 -24.310 -13.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.602 -25.133 -12.199 1.00 0.00 H new ATOM 325 N SER A 18 3.772 -18.144 -10.971 1.00 0.00 N ATOM 326 CA SER A 18 4.284 -16.984 -10.244 1.00 0.00 C ATOM 327 C SER A 18 3.250 -15.860 -10.171 1.00 0.00 C ATOM 328 O SER A 18 3.352 -14.974 -9.321 1.00 0.00 O ATOM 329 CB SER A 18 5.551 -16.462 -10.925 1.00 0.00 C ATOM 330 OG SER A 18 5.209 -15.910 -12.189 1.00 0.00 O ATOM 0 H SER A 18 4.399 -18.500 -11.693 1.00 0.00 H new ATOM 0 HA SER A 18 4.510 -17.305 -9.227 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.028 -15.706 -10.302 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.270 -17.271 -11.051 1.00 0.00 H new ATOM 0 HG SER A 18 4.235 -15.825 -12.256 1.00 0.00 H new ATOM 336 N GLU A 19 2.261 -15.895 -11.057 1.00 0.00 N ATOM 337 CA GLU A 19 1.227 -14.862 -11.063 1.00 0.00 C ATOM 338 C GLU A 19 0.286 -15.052 -9.886 1.00 0.00 C ATOM 339 O GLU A 19 -0.257 -14.089 -9.346 1.00 0.00 O ATOM 340 CB GLU A 19 0.438 -14.910 -12.373 1.00 0.00 C ATOM 341 CG GLU A 19 0.975 -13.848 -13.337 1.00 0.00 C ATOM 342 CD GLU A 19 2.500 -13.826 -13.295 1.00 0.00 C ATOM 343 OE1 GLU A 19 3.057 -12.741 -13.305 1.00 0.00 O ATOM 344 OE2 GLU A 19 3.088 -14.894 -13.257 1.00 0.00 O ATOM 0 H GLU A 19 2.152 -16.615 -11.771 1.00 0.00 H new ATOM 0 HA GLU A 19 1.709 -13.888 -10.976 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.521 -15.899 -12.823 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.620 -14.737 -12.178 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.634 -14.060 -14.350 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.582 -12.868 -13.067 1.00 0.00 H new ATOM 351 N CYS A 20 0.105 -16.299 -9.491 1.00 0.00 N ATOM 352 CA CYS A 20 -0.763 -16.619 -8.371 1.00 0.00 C ATOM 353 C CYS A 20 0.044 -16.656 -7.080 1.00 0.00 C ATOM 354 O CYS A 20 -0.301 -16.003 -6.095 1.00 0.00 O ATOM 355 CB CYS A 20 -1.399 -17.982 -8.601 1.00 0.00 C ATOM 356 SG CYS A 20 -0.146 -19.258 -8.380 1.00 0.00 S ATOM 0 H CYS A 20 0.547 -17.107 -9.929 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.537 -15.856 -8.290 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.221 -18.137 -7.902 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.819 -18.037 -9.605 1.00 0.00 H new ATOM 361 N LEU A 21 1.124 -17.428 -7.103 1.00 0.00 N ATOM 362 CA LEU A 21 1.989 -17.558 -5.940 1.00 0.00 C ATOM 363 C LEU A 21 2.418 -16.184 -5.455 1.00 0.00 C ATOM 364 O LEU A 21 2.824 -16.017 -4.304 1.00 0.00 O ATOM 365 CB LEU A 21 3.220 -18.393 -6.296 1.00 0.00 C ATOM 366 CG LEU A 21 3.769 -19.063 -5.036 1.00 0.00 C ATOM 367 CD1 LEU A 21 2.816 -20.174 -4.588 1.00 0.00 C ATOM 368 CD2 LEU A 21 5.146 -19.663 -5.336 1.00 0.00 C ATOM 0 H LEU A 21 1.420 -17.972 -7.913 1.00 0.00 H new ATOM 0 HA LEU A 21 1.438 -18.059 -5.144 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.957 -19.149 -7.036 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.984 -17.759 -6.745 1.00 0.00 H new ATOM 0 HG LEU A 21 3.859 -18.322 -4.242 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.209 -20.650 -3.690 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.836 -19.748 -4.374 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.724 -20.916 -5.381 1.00 0.00 H new ATOM 0 HD21 LEU A 21 5.538 -20.141 -4.438 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.055 -20.403 -6.131 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.826 -18.872 -5.653 1.00 0.00 H new ATOM 380 N LYS A 22 2.318 -15.201 -6.342 1.00 0.00 N ATOM 381 CA LYS A 22 2.690 -13.838 -5.997 1.00 0.00 C ATOM 382 C LYS A 22 1.669 -13.246 -5.036 1.00 0.00 C ATOM 383 O LYS A 22 2.028 -12.649 -4.020 1.00 0.00 O ATOM 384 CB LYS A 22 2.763 -12.980 -7.260 1.00 0.00 C ATOM 385 CG LYS A 22 2.577 -11.508 -6.885 1.00 0.00 C ATOM 386 CD LYS A 22 3.038 -10.622 -8.044 1.00 0.00 C ATOM 387 CE LYS A 22 2.014 -9.509 -8.275 1.00 0.00 C ATOM 388 NZ LYS A 22 2.310 -8.826 -9.567 1.00 0.00 N ATOM 0 H LYS A 22 1.985 -15.323 -7.298 1.00 0.00 H new ATOM 0 HA LYS A 22 3.668 -13.853 -5.516 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.724 -13.122 -7.755 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.992 -13.287 -7.967 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.530 -11.310 -6.656 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.149 -11.276 -5.987 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.014 -10.192 -7.821 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.152 -11.219 -8.949 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.006 -9.924 -8.293 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.049 -8.792 -7.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.615 -8.069 -9.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.266 -8.417 -9.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.256 -9.515 -10.344 1.00 0.00 H new ATOM 402 N ALA A 23 0.392 -13.419 -5.361 1.00 0.00 N ATOM 403 CA ALA A 23 -0.670 -12.900 -4.511 1.00 0.00 C ATOM 404 C ALA A 23 -0.472 -13.385 -3.080 1.00 0.00 C ATOM 405 O ALA A 23 -0.706 -12.646 -2.123 1.00 0.00 O ATOM 406 CB ALA A 23 -2.034 -13.362 -5.028 1.00 0.00 C ATOM 0 H ALA A 23 0.071 -13.908 -6.196 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.634 -11.811 -4.530 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.820 -12.967 -4.384 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.180 -12.997 -6.045 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.075 -14.451 -5.024 1.00 0.00 H new ATOM 412 N CYS A 24 -0.030 -14.630 -2.946 1.00 0.00 N ATOM 413 CA CYS A 24 0.210 -15.208 -1.631 1.00 0.00 C ATOM 414 C CYS A 24 1.292 -14.425 -0.903 1.00 0.00 C ATOM 415 O CYS A 24 1.116 -14.018 0.246 1.00 0.00 O ATOM 416 CB CYS A 24 0.645 -16.666 -1.781 1.00 0.00 C ATOM 417 SG CYS A 24 -0.475 -17.729 -0.841 1.00 0.00 S ATOM 0 H CYS A 24 0.168 -15.255 -3.727 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.712 -15.161 -1.051 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.638 -16.952 -2.833 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.667 -16.790 -1.423 1.00 0.00 H new ATOM 422 N ALA A 25 2.412 -14.214 -1.586 1.00 0.00 N ATOM 423 CA ALA A 25 3.522 -13.475 -1.003 1.00 0.00 C ATOM 424 C ALA A 25 3.162 -12.000 -0.873 1.00 0.00 C ATOM 425 O ALA A 25 3.761 -11.271 -0.082 1.00 0.00 O ATOM 426 CB ALA A 25 4.767 -13.629 -1.879 1.00 0.00 C ATOM 0 H ALA A 25 2.573 -14.543 -2.538 1.00 0.00 H new ATOM 0 HA ALA A 25 3.729 -13.877 -0.011 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.594 -13.073 -1.437 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.034 -14.683 -1.949 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.561 -13.240 -2.876 1.00 0.00 H new ATOM 432 N THR A 26 2.173 -11.566 -1.649 1.00 0.00 N ATOM 433 CA THR A 26 1.736 -10.176 -1.605 1.00 0.00 C ATOM 434 C THR A 26 0.871 -9.935 -0.373 1.00 0.00 C ATOM 435 O THR A 26 0.680 -8.796 0.051 1.00 0.00 O ATOM 436 CB THR A 26 0.938 -9.827 -2.864 1.00 0.00 C ATOM 437 OG1 THR A 26 1.592 -10.363 -4.006 1.00 0.00 O ATOM 438 CG2 THR A 26 0.839 -8.305 -2.996 1.00 0.00 C ATOM 0 H THR A 26 1.663 -12.152 -2.310 1.00 0.00 H new ATOM 0 HA THR A 26 2.620 -9.540 -1.555 1.00 0.00 H new ATOM 0 HB THR A 26 -0.063 -10.252 -2.790 1.00 0.00 H new ATOM 0 HG1 THR A 26 1.832 -11.298 -3.837 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.271 -8.054 -3.892 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.335 -7.896 -2.120 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.840 -7.880 -3.070 1.00 0.00 H new ATOM 543 N ARG A 35 4.017 -15.779 7.239 1.00 0.00 N ATOM 544 CA ARG A 35 2.654 -15.827 6.723 1.00 0.00 C ATOM 545 C ARG A 35 2.596 -16.830 5.583 1.00 0.00 C ATOM 546 O ARG A 35 1.542 -17.383 5.270 1.00 0.00 O ATOM 547 CB ARG A 35 2.220 -14.450 6.215 1.00 0.00 C ATOM 548 CG ARG A 35 1.379 -13.750 7.283 1.00 0.00 C ATOM 549 CD ARG A 35 1.536 -12.235 7.146 1.00 0.00 C ATOM 550 NE ARG A 35 0.335 -11.559 7.623 1.00 0.00 N ATOM 551 CZ ARG A 35 -0.007 -11.593 8.907 1.00 0.00 C ATOM 552 NH1 ARG A 35 -1.087 -10.983 9.311 1.00 0.00 N ATOM 553 NH2 ARG A 35 0.738 -12.237 9.763 1.00 0.00 N ATOM 0 HA ARG A 35 1.979 -16.127 7.525 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.096 -13.847 5.975 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.644 -14.555 5.296 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.331 -14.029 7.175 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.694 -14.070 8.276 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.402 -11.899 7.716 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.719 -11.974 6.104 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.252 -11.052 6.961 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.669 -10.480 8.642 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.349 -11.009 10.296 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.582 -12.714 9.447 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.476 -12.263 10.748 1.00 0.00 H new ATOM 567 N ILE A 36 3.755 -17.060 4.975 1.00 0.00 N ATOM 568 CA ILE A 36 3.867 -18.003 3.874 1.00 0.00 C ATOM 569 C ILE A 36 5.218 -18.705 3.925 1.00 0.00 C ATOM 570 O ILE A 36 5.295 -19.915 4.119 1.00 0.00 O ATOM 571 CB ILE A 36 3.728 -17.284 2.529 1.00 0.00 C ATOM 572 CG1 ILE A 36 2.696 -16.158 2.640 1.00 0.00 C ATOM 573 CG2 ILE A 36 3.270 -18.285 1.468 1.00 0.00 C ATOM 574 CD1 ILE A 36 1.293 -16.760 2.738 1.00 0.00 C ATOM 0 H ILE A 36 4.631 -16.604 5.229 1.00 0.00 H new ATOM 0 HA ILE A 36 3.066 -18.735 3.972 1.00 0.00 H new ATOM 0 HB ILE A 36 4.692 -16.859 2.249 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.903 -15.546 3.518 1.00 0.00 H new ATOM 0 HG13 ILE A 36 2.762 -15.503 1.772 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.170 -17.778 0.508 1.00 0.00 H new ATOM 0 HG22 ILE A 36 4.006 -19.085 1.381 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.308 -18.707 1.758 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.558 -15.959 2.817 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.089 -17.353 1.847 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.231 -17.397 3.620 1.00 0.00 H new ATOM 586 N GLN A 37 6.285 -17.934 3.751 1.00 0.00 N ATOM 587 CA GLN A 37 7.629 -18.496 3.773 1.00 0.00 C ATOM 588 C GLN A 37 7.822 -19.459 2.604 1.00 0.00 C ATOM 589 O GLN A 37 8.908 -19.545 2.032 1.00 0.00 O ATOM 590 CB GLN A 37 7.870 -19.234 5.093 1.00 0.00 C ATOM 591 CG GLN A 37 9.248 -18.863 5.645 1.00 0.00 C ATOM 592 CD GLN A 37 9.372 -19.325 7.093 1.00 0.00 C ATOM 593 OE1 GLN A 37 10.092 -20.280 7.382 1.00 0.00 O ATOM 594 NE2 GLN A 37 8.708 -18.699 8.027 1.00 0.00 N ATOM 0 H GLN A 37 6.247 -16.927 3.594 1.00 0.00 H new ATOM 0 HA GLN A 37 8.346 -17.680 3.682 1.00 0.00 H new ATOM 0 HB2 GLN A 37 7.096 -18.972 5.814 1.00 0.00 H new ATOM 0 HB3 GLN A 37 7.808 -20.311 4.936 1.00 0.00 H new ATOM 0 HG2 GLN A 37 10.028 -19.325 5.039 1.00 0.00 H new ATOM 0 HG3 GLN A 37 9.395 -17.785 5.585 1.00 0.00 H new ATOM 0 HE21 GLN A 37 8.112 -17.908 7.786 1.00 0.00 H new ATOM 0 HE22 GLN A 37 8.786 -19.001 8.998 1.00 0.00 H new ATOM 603 N GLU A 38 6.760 -20.181 2.253 1.00 0.00 N ATOM 604 CA GLU A 38 6.823 -21.130 1.150 1.00 0.00 C ATOM 605 C GLU A 38 5.422 -21.528 0.710 1.00 0.00 C ATOM 606 O GLU A 38 4.512 -21.641 1.532 1.00 0.00 O ATOM 607 CB GLU A 38 7.596 -22.378 1.574 1.00 0.00 C ATOM 608 CG GLU A 38 7.715 -23.333 0.385 1.00 0.00 C ATOM 609 CD GLU A 38 8.475 -24.589 0.799 1.00 0.00 C ATOM 610 OE1 GLU A 38 8.014 -25.264 1.705 1.00 0.00 O ATOM 611 OE2 GLU A 38 9.505 -24.858 0.203 1.00 0.00 O ATOM 0 H GLU A 38 5.852 -20.126 2.715 1.00 0.00 H new ATOM 0 HA GLU A 38 7.336 -20.652 0.315 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.588 -22.101 1.932 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.085 -22.872 2.401 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.723 -23.601 0.023 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.232 -22.840 -0.438 1.00 0.00 H new ATOM 618 N GLY A 39 5.254 -21.737 -0.588 1.00 0.00 N ATOM 619 CA GLY A 39 3.953 -22.121 -1.120 1.00 0.00 C ATOM 620 C GLY A 39 4.087 -22.781 -2.488 1.00 0.00 C ATOM 621 O GLY A 39 5.137 -22.702 -3.127 1.00 0.00 O ATOM 0 H GLY A 39 5.993 -21.649 -1.286 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.463 -22.807 -0.429 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.316 -21.240 -1.200 1.00 0.00 H new ATOM 625 N LYS A 40 3.014 -23.432 -2.933 1.00 0.00 N ATOM 626 CA LYS A 40 3.024 -24.101 -4.228 1.00 0.00 C ATOM 627 C LYS A 40 1.999 -23.453 -5.162 1.00 0.00 C ATOM 628 O LYS A 40 1.085 -22.770 -4.700 1.00 0.00 O ATOM 629 CB LYS A 40 2.696 -25.586 -4.052 1.00 0.00 C ATOM 630 CG LYS A 40 3.962 -26.420 -4.264 1.00 0.00 C ATOM 631 CD LYS A 40 4.957 -26.136 -3.135 1.00 0.00 C ATOM 632 CE LYS A 40 5.749 -27.408 -2.814 1.00 0.00 C ATOM 633 NZ LYS A 40 5.137 -28.096 -1.641 1.00 0.00 N ATOM 0 H LYS A 40 2.136 -23.509 -2.420 1.00 0.00 H new ATOM 0 HA LYS A 40 4.017 -24.003 -4.666 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.294 -25.764 -3.055 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.927 -25.886 -4.764 1.00 0.00 H new ATOM 0 HG2 LYS A 40 3.712 -27.481 -4.284 1.00 0.00 H new ATOM 0 HG3 LYS A 40 4.411 -26.180 -5.228 1.00 0.00 H new ATOM 0 HD2 LYS A 40 5.637 -25.337 -3.429 1.00 0.00 H new ATOM 0 HD3 LYS A 40 4.426 -25.792 -2.247 1.00 0.00 H new ATOM 0 HE2 LYS A 40 5.753 -28.073 -3.677 1.00 0.00 H new ATOM 0 HE3 LYS A 40 6.788 -27.157 -2.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 5.676 -28.959 -1.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 5.155 -27.461 -0.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 4.153 -28.349 -1.862 1.00 0.00 H new ATOM 647 N PRO A 41 2.126 -23.645 -6.454 1.00 0.00 N ATOM 648 CA PRO A 41 1.191 -23.063 -7.449 1.00 0.00 C ATOM 649 C PRO A 41 0.103 -24.039 -7.894 1.00 0.00 C ATOM 650 O PRO A 41 0.190 -25.246 -7.666 1.00 0.00 O ATOM 651 CB PRO A 41 2.130 -22.779 -8.609 1.00 0.00 C ATOM 652 CG PRO A 41 3.090 -23.926 -8.594 1.00 0.00 C ATOM 653 CD PRO A 41 3.177 -24.420 -7.138 1.00 0.00 C ATOM 0 HA PRO A 41 0.646 -22.204 -7.058 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.590 -22.724 -9.554 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.645 -21.827 -8.480 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.748 -24.724 -9.252 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.070 -23.614 -8.955 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.997 -25.493 -7.066 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.160 -24.232 -6.707 1.00 0.00 H new ATOM 661 N GLY A 42 -0.911 -23.488 -8.545 1.00 0.00 N ATOM 662 CA GLY A 42 -2.029 -24.269 -9.053 1.00 0.00 C ATOM 663 C GLY A 42 -2.794 -23.455 -10.095 1.00 0.00 C ATOM 664 O GLY A 42 -2.776 -22.224 -10.064 1.00 0.00 O ATOM 0 H GLY A 42 -0.982 -22.488 -8.736 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.666 -25.196 -9.497 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.693 -24.546 -8.234 1.00 0.00 H new ATOM 668 N PHE A 43 -3.453 -24.137 -11.022 1.00 0.00 N ATOM 669 CA PHE A 43 -4.208 -23.447 -12.064 1.00 0.00 C ATOM 670 C PHE A 43 -5.567 -23.006 -11.529 1.00 0.00 C ATOM 671 O PHE A 43 -6.266 -23.780 -10.876 1.00 0.00 O ATOM 672 CB PHE A 43 -4.401 -24.376 -13.261 1.00 0.00 C ATOM 673 CG PHE A 43 -3.968 -25.767 -12.876 1.00 0.00 C ATOM 674 CD1 PHE A 43 -2.607 -26.058 -12.729 1.00 0.00 C ATOM 675 CD2 PHE A 43 -4.925 -26.764 -12.657 1.00 0.00 C ATOM 676 CE1 PHE A 43 -2.201 -27.345 -12.361 1.00 0.00 C ATOM 677 CE2 PHE A 43 -4.520 -28.054 -12.292 1.00 0.00 C ATOM 678 CZ PHE A 43 -3.159 -28.344 -12.144 1.00 0.00 C ATOM 0 H PHE A 43 -3.482 -25.155 -11.076 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.650 -22.564 -12.377 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -5.446 -24.379 -13.571 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.818 -24.022 -14.111 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.869 -25.288 -12.900 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.975 -26.539 -12.769 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.151 -27.568 -12.244 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.258 -28.825 -12.125 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.847 -29.339 -11.862 1.00 0.00 H new ATOM 688 N PHE A 44 -5.934 -21.758 -11.803 1.00 0.00 N ATOM 689 CA PHE A 44 -7.210 -21.235 -11.331 1.00 0.00 C ATOM 690 C PHE A 44 -7.144 -20.977 -9.832 1.00 0.00 C ATOM 691 O PHE A 44 -8.139 -20.603 -9.210 1.00 0.00 O ATOM 692 CB PHE A 44 -8.325 -22.237 -11.628 1.00 0.00 C ATOM 693 CG PHE A 44 -9.636 -21.508 -11.810 1.00 0.00 C ATOM 694 CD1 PHE A 44 -10.483 -21.308 -10.713 1.00 0.00 C ATOM 695 CD2 PHE A 44 -10.006 -21.038 -13.075 1.00 0.00 C ATOM 696 CE1 PHE A 44 -11.702 -20.640 -10.883 1.00 0.00 C ATOM 697 CE2 PHE A 44 -11.224 -20.368 -13.244 1.00 0.00 C ATOM 698 CZ PHE A 44 -12.072 -20.169 -12.148 1.00 0.00 C ATOM 0 H PHE A 44 -5.374 -21.098 -12.342 1.00 0.00 H new ATOM 0 HA PHE A 44 -7.420 -20.299 -11.848 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -8.086 -22.804 -12.528 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -8.408 -22.955 -10.812 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -10.196 -21.669 -9.736 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -9.352 -21.192 -13.921 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -12.357 -20.488 -10.038 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -11.509 -20.005 -14.220 1.00 0.00 H new ATOM 0 HZ PHE A 44 -13.011 -19.652 -12.279 1.00 0.00 H new ATOM 708 N LYS A 45 -5.963 -21.182 -9.259 1.00 0.00 N ATOM 709 CA LYS A 45 -5.769 -20.971 -7.833 1.00 0.00 C ATOM 710 C LYS A 45 -4.418 -21.521 -7.397 1.00 0.00 C ATOM 711 O LYS A 45 -3.791 -22.295 -8.118 1.00 0.00 O ATOM 712 CB LYS A 45 -6.879 -21.663 -7.044 1.00 0.00 C ATOM 713 CG LYS A 45 -7.166 -23.035 -7.655 1.00 0.00 C ATOM 714 CD LYS A 45 -7.512 -24.027 -6.544 1.00 0.00 C ATOM 715 CE LYS A 45 -8.675 -23.482 -5.712 1.00 0.00 C ATOM 716 NZ LYS A 45 -9.595 -24.598 -5.351 1.00 0.00 N ATOM 0 H LYS A 45 -5.130 -21.493 -9.759 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.800 -19.900 -7.635 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.583 -21.773 -6.001 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.782 -21.053 -7.056 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -7.991 -22.964 -8.363 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -6.297 -23.385 -8.212 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -7.781 -24.992 -6.975 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -6.643 -24.193 -5.907 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.297 -23.002 -4.809 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -9.214 -22.721 -6.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -10.385 -24.227 -4.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -9.966 -25.037 -6.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -9.077 -25.310 -4.797 1.00 0.00 H new ATOM 730 N CYS A 46 -3.974 -21.118 -6.216 1.00 0.00 N ATOM 731 CA CYS A 46 -2.693 -21.580 -5.702 1.00 0.00 C ATOM 732 C CYS A 46 -2.733 -21.721 -4.191 1.00 0.00 C ATOM 733 O CYS A 46 -3.287 -20.873 -3.492 1.00 0.00 O ATOM 734 CB CYS A 46 -1.599 -20.605 -6.105 1.00 0.00 C ATOM 735 SG CYS A 46 -1.229 -20.864 -7.852 1.00 0.00 S ATOM 0 H CYS A 46 -4.476 -20.478 -5.600 1.00 0.00 H new ATOM 0 HA CYS A 46 -2.482 -22.560 -6.129 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.922 -19.578 -5.933 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -0.706 -20.764 -5.500 1.00 0.00 H new ATOM 740 N THR A 47 -2.145 -22.800 -3.696 1.00 0.00 N ATOM 741 CA THR A 47 -2.125 -23.044 -2.259 1.00 0.00 C ATOM 742 C THR A 47 -0.732 -22.813 -1.690 1.00 0.00 C ATOM 743 O THR A 47 0.265 -23.267 -2.251 1.00 0.00 O ATOM 744 CB THR A 47 -2.579 -24.473 -1.958 1.00 0.00 C ATOM 745 OG1 THR A 47 -3.102 -24.534 -0.638 1.00 0.00 O ATOM 746 CG2 THR A 47 -1.389 -25.419 -2.078 1.00 0.00 C ATOM 0 H THR A 47 -1.681 -23.513 -4.258 1.00 0.00 H new ATOM 0 HA THR A 47 -2.813 -22.343 -1.786 1.00 0.00 H new ATOM 0 HB THR A 47 -3.351 -24.768 -2.669 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.395 -25.449 -0.444 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.711 -26.438 -1.864 1.00 0.00 H new ATOM 0 HG22 THR A 47 -0.987 -25.371 -3.090 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.617 -25.125 -1.366 1.00 0.00 H new ATOM 754 N CYS A 48 -0.675 -22.097 -0.573 1.00 0.00 N ATOM 755 CA CYS A 48 0.594 -21.799 0.071 1.00 0.00 C ATOM 756 C CYS A 48 0.589 -22.299 1.510 1.00 0.00 C ATOM 757 O CYS A 48 -0.463 -22.623 2.060 1.00 0.00 O ATOM 758 CB CYS A 48 0.842 -20.294 0.048 1.00 0.00 C ATOM 759 SG CYS A 48 0.045 -19.590 -1.415 1.00 0.00 S ATOM 0 H CYS A 48 -1.492 -21.714 -0.097 1.00 0.00 H new ATOM 0 HA CYS A 48 1.391 -22.306 -0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.445 -19.833 0.952 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.912 -20.089 0.029 1.00 0.00 H new ATOM 764 N TYR A 49 1.768 -22.363 2.117 1.00 0.00 N ATOM 765 CA TYR A 49 1.874 -22.830 3.491 1.00 0.00 C ATOM 766 C TYR A 49 2.781 -21.909 4.294 1.00 0.00 C ATOM 767 O TYR A 49 3.795 -21.439 3.788 1.00 0.00 O ATOM 768 CB TYR A 49 2.440 -24.248 3.511 1.00 0.00 C ATOM 769 CG TYR A 49 1.626 -25.127 2.591 1.00 0.00 C ATOM 770 CD1 TYR A 49 0.280 -25.387 2.878 1.00 0.00 C ATOM 771 CD2 TYR A 49 2.219 -25.681 1.453 1.00 0.00 C ATOM 772 CE1 TYR A 49 -0.471 -26.204 2.022 1.00 0.00 C ATOM 773 CE2 TYR A 49 1.469 -26.497 0.598 1.00 0.00 C ATOM 774 CZ TYR A 49 0.125 -26.759 0.883 1.00 0.00 C ATOM 775 OH TYR A 49 -0.614 -27.563 0.040 1.00 0.00 O ATOM 0 H TYR A 49 2.654 -22.100 1.684 1.00 0.00 H new ATOM 0 HA TYR A 49 0.881 -22.827 3.939 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.483 -24.239 3.195 1.00 0.00 H new ATOM 0 HB3 TYR A 49 2.418 -24.646 4.526 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -0.178 -24.959 3.757 1.00 0.00 H new ATOM 0 HD2 TYR A 49 3.257 -25.479 1.233 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.509 -26.405 2.241 1.00 0.00 H new ATOM 0 HE2 TYR A 49 1.928 -26.924 -0.281 1.00 0.00 H new ATOM 0 HH TYR A 49 -0.050 -27.865 -0.702 1.00 0.00 H new ATOM 785 N PHE A 50 2.414 -21.655 5.545 1.00 0.00 N ATOM 786 CA PHE A 50 3.215 -20.785 6.396 1.00 0.00 C ATOM 787 C PHE A 50 4.096 -21.617 7.320 1.00 0.00 C ATOM 788 O PHE A 50 3.638 -22.121 8.346 1.00 0.00 O ATOM 789 CB PHE A 50 2.295 -19.879 7.220 1.00 0.00 C ATOM 790 CG PHE A 50 3.062 -19.232 8.355 1.00 0.00 C ATOM 791 CD1 PHE A 50 4.447 -19.029 8.261 1.00 0.00 C ATOM 792 CD2 PHE A 50 2.376 -18.826 9.505 1.00 0.00 C ATOM 793 CE1 PHE A 50 5.139 -18.424 9.317 1.00 0.00 C ATOM 794 CE2 PHE A 50 3.068 -18.222 10.561 1.00 0.00 C ATOM 795 CZ PHE A 50 4.449 -18.021 10.466 1.00 0.00 C ATOM 0 H PHE A 50 1.577 -22.034 5.988 1.00 0.00 H new ATOM 0 HA PHE A 50 3.856 -20.167 5.768 1.00 0.00 H new ATOM 0 HB2 PHE A 50 1.865 -19.109 6.579 1.00 0.00 H new ATOM 0 HB3 PHE A 50 1.465 -20.461 7.620 1.00 0.00 H new ATOM 0 HD1 PHE A 50 4.979 -19.339 7.374 1.00 0.00 H new ATOM 0 HD2 PHE A 50 1.309 -18.979 9.578 1.00 0.00 H new ATOM 0 HE1 PHE A 50 6.205 -18.268 9.245 1.00 0.00 H new ATOM 0 HE2 PHE A 50 2.536 -17.911 11.448 1.00 0.00 H new ATOM 0 HZ PHE A 50 4.983 -17.554 11.280 1.00 0.00 H new ATOM 805 N THR A 51 5.363 -21.763 6.941 1.00 0.00 N ATOM 806 CA THR A 51 6.304 -22.545 7.736 1.00 0.00 C ATOM 807 C THR A 51 6.266 -22.119 9.199 1.00 0.00 C ATOM 808 O THR A 51 6.813 -21.080 9.567 1.00 0.00 O ATOM 809 CB THR A 51 7.723 -22.372 7.189 1.00 0.00 C ATOM 810 OG1 THR A 51 7.682 -22.328 5.770 1.00 0.00 O ATOM 811 CG2 THR A 51 8.593 -23.547 7.639 1.00 0.00 C ATOM 0 H THR A 51 5.759 -21.353 6.095 1.00 0.00 H new ATOM 0 HA THR A 51 6.013 -23.594 7.671 1.00 0.00 H new ATOM 0 HB THR A 51 8.146 -21.442 7.569 1.00 0.00 H new ATOM 0 HG1 THR A 51 8.590 -22.215 5.420 1.00 0.00 H new ATOM 0 HG21 THR A 51 9.603 -23.422 7.249 1.00 0.00 H new ATOM 0 HG22 THR A 51 8.626 -23.579 8.728 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.171 -24.478 7.261 1.00 0.00 H new ATOM 819 N THR A 52 5.619 -22.933 10.027 1.00 0.00 N ATOM 820 CA THR A 52 5.518 -22.637 11.450 1.00 0.00 C ATOM 821 C THR A 52 6.070 -23.796 12.275 1.00 0.00 C ATOM 822 O THR A 52 5.342 -24.726 12.621 1.00 0.00 O ATOM 823 CB THR A 52 4.058 -22.392 11.832 1.00 0.00 C ATOM 824 OG1 THR A 52 3.230 -23.325 11.150 1.00 0.00 O ATOM 825 CG2 THR A 52 3.656 -20.969 11.443 1.00 0.00 C ATOM 0 H THR A 52 5.160 -23.797 9.739 1.00 0.00 H new ATOM 0 HA THR A 52 6.103 -21.741 11.658 1.00 0.00 H new ATOM 0 HB THR A 52 3.938 -22.517 12.908 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.140 -23.058 10.212 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.615 -20.797 11.716 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.291 -20.255 11.967 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.775 -20.839 10.367 1.00 0.00 H new