USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 316 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 43 CYS SG : rot 100:sc= 0.0298 USER MOD Set 1.2: A 45 CYS SG : rot -73:sc= -0.404 USER MOD Set 1.3: A 59 HIS : no HE2:sc= -6.44! C(o=-5.6!,f=-5.1!) USER MOD Set 1.4: A 61 CYS SG : rot 124:sc= 1.18 USER MOD Set 2.1: A 28 CYS SG : rot 148:sc= 0.874 USER MOD Set 2.2: A 31 CYS SG : rot -46:sc= 1.31 USER MOD Set 2.3: A 50 CYS SG : rot -127:sc= 0.14 USER MOD Set 2.4: A 53 HIS : no HD1:sc= -7.01! C(o=-4.7!,f=-5.4!) USER MOD Single : A 1 GLY N :NH3+ -121:sc= 0.102 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc=-0.00541 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc=-0.00255 X(o=-0.0025,f=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.0132 X(o=-0.013,f=-0.008) USER MOD Single : A 33 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0399) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -0.0514 K(o=-0.051,f=-0.97) USER MOD Single : A 48 ASN : amide:sc= -2.52! K(o=-2.5!,f=-0.44) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -0.456 X(o=-0.46,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -39.416 69.765 -31.968 1.00 0.00 N ATOM 2 CA GLY A 1 -38.517 68.683 -32.325 1.00 0.00 C ATOM 3 C GLY A 1 -38.883 67.378 -31.646 1.00 0.00 C ATOM 4 O GLY A 1 -39.863 67.310 -30.904 1.00 0.00 O ATOM 0 H1 GLY A 1 -39.866 70.140 -32.827 1.00 0.00 H new ATOM 0 H2 GLY A 1 -40.148 69.409 -31.321 1.00 0.00 H new ATOM 0 H3 GLY A 1 -38.879 70.522 -31.500 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -38.532 68.544 -33.406 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -37.498 68.957 -32.053 1.00 0.00 H new ATOM 8 N SER A 2 -38.094 66.339 -31.902 1.00 0.00 N ATOM 9 CA SER A 2 -38.343 65.028 -31.314 1.00 0.00 C ATOM 10 C SER A 2 -37.119 64.128 -31.455 1.00 0.00 C ATOM 11 O SER A 2 -36.141 64.490 -32.108 1.00 0.00 O ATOM 12 CB SER A 2 -39.553 64.369 -31.979 1.00 0.00 C ATOM 13 OG SER A 2 -39.248 63.957 -33.300 1.00 0.00 O ATOM 0 H SER A 2 -37.278 66.380 -32.512 1.00 0.00 H new ATOM 0 HA SER A 2 -38.551 65.167 -30.253 1.00 0.00 H new ATOM 0 HB2 SER A 2 -39.871 63.508 -31.391 1.00 0.00 H new ATOM 0 HB3 SER A 2 -40.388 65.069 -31.997 1.00 0.00 H new ATOM 0 HG SER A 2 -40.037 63.537 -33.702 1.00 0.00 H new ATOM 19 N SER A 3 -37.181 62.953 -30.836 1.00 0.00 N ATOM 20 CA SER A 3 -36.077 62.002 -30.888 1.00 0.00 C ATOM 21 C SER A 3 -36.501 60.647 -30.332 1.00 0.00 C ATOM 22 O SER A 3 -37.616 60.487 -29.837 1.00 0.00 O ATOM 23 CB SER A 3 -34.878 62.537 -30.102 1.00 0.00 C ATOM 24 OG SER A 3 -33.692 61.843 -30.447 1.00 0.00 O ATOM 0 H SER A 3 -37.984 62.637 -30.293 1.00 0.00 H new ATOM 0 HA SER A 3 -35.790 61.873 -31.931 1.00 0.00 H new ATOM 0 HB2 SER A 3 -34.752 63.601 -30.304 1.00 0.00 H new ATOM 0 HB3 SER A 3 -35.065 62.435 -29.033 1.00 0.00 H new ATOM 0 HG SER A 3 -32.940 62.204 -29.933 1.00 0.00 H new ATOM 30 N GLY A 4 -35.602 59.671 -30.417 1.00 0.00 N ATOM 31 CA GLY A 4 -35.900 58.341 -29.918 1.00 0.00 C ATOM 32 C GLY A 4 -34.664 57.470 -29.816 1.00 0.00 C ATOM 33 O GLY A 4 -33.619 57.794 -30.379 1.00 0.00 O ATOM 0 H GLY A 4 -34.672 59.778 -30.823 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -36.367 58.421 -28.936 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -36.624 57.863 -30.577 1.00 0.00 H new ATOM 37 N SER A 5 -34.783 56.360 -29.093 1.00 0.00 N ATOM 38 CA SER A 5 -33.664 55.442 -28.914 1.00 0.00 C ATOM 39 C SER A 5 -34.145 54.101 -28.366 1.00 0.00 C ATOM 40 O SER A 5 -35.324 53.931 -28.059 1.00 0.00 O ATOM 41 CB SER A 5 -32.625 56.049 -27.969 1.00 0.00 C ATOM 42 OG SER A 5 -33.175 56.275 -26.683 1.00 0.00 O ATOM 0 H SER A 5 -35.642 56.075 -28.622 1.00 0.00 H new ATOM 0 HA SER A 5 -33.204 55.274 -29.888 1.00 0.00 H new ATOM 0 HB2 SER A 5 -31.768 55.381 -27.889 1.00 0.00 H new ATOM 0 HB3 SER A 5 -32.259 56.989 -28.382 1.00 0.00 H new ATOM 0 HG SER A 5 -32.491 56.662 -26.098 1.00 0.00 H new ATOM 48 N SER A 6 -33.221 53.153 -28.248 1.00 0.00 N ATOM 49 CA SER A 6 -33.550 51.825 -27.741 1.00 0.00 C ATOM 50 C SER A 6 -32.284 51.050 -27.388 1.00 0.00 C ATOM 51 O SER A 6 -31.171 51.540 -27.572 1.00 0.00 O ATOM 52 CB SER A 6 -34.365 51.048 -28.777 1.00 0.00 C ATOM 53 OG SER A 6 -35.183 50.073 -28.155 1.00 0.00 O ATOM 0 H SER A 6 -32.240 53.279 -28.496 1.00 0.00 H new ATOM 0 HA SER A 6 -34.146 51.945 -26.836 1.00 0.00 H new ATOM 0 HB2 SER A 6 -34.986 51.738 -29.348 1.00 0.00 H new ATOM 0 HB3 SER A 6 -33.692 50.565 -29.485 1.00 0.00 H new ATOM 0 HG SER A 6 -35.695 49.591 -28.838 1.00 0.00 H new ATOM 59 N GLY A 7 -32.464 49.835 -26.878 1.00 0.00 N ATOM 60 CA GLY A 7 -31.329 49.011 -26.506 1.00 0.00 C ATOM 61 C GLY A 7 -31.724 47.576 -26.221 1.00 0.00 C ATOM 62 O GLY A 7 -32.548 47.314 -25.344 1.00 0.00 O ATOM 0 H GLY A 7 -33.376 49.407 -26.716 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -30.592 49.029 -27.309 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -30.850 49.435 -25.624 1.00 0.00 H new ATOM 66 N ILE A 8 -31.137 46.644 -26.964 1.00 0.00 N ATOM 67 CA ILE A 8 -31.433 45.227 -26.787 1.00 0.00 C ATOM 68 C ILE A 8 -30.384 44.552 -25.910 1.00 0.00 C ATOM 69 O ILE A 8 -29.195 44.858 -25.999 1.00 0.00 O ATOM 70 CB ILE A 8 -31.505 44.494 -28.139 1.00 0.00 C ATOM 71 CG1 ILE A 8 -31.994 43.058 -27.940 1.00 0.00 C ATOM 72 CG2 ILE A 8 -30.145 44.506 -28.822 1.00 0.00 C ATOM 73 CD1 ILE A 8 -33.496 42.946 -27.794 1.00 0.00 C ATOM 0 H ILE A 8 -30.454 46.844 -27.694 1.00 0.00 H new ATOM 0 HA ILE A 8 -32.405 45.166 -26.298 1.00 0.00 H new ATOM 0 HB ILE A 8 -32.216 45.015 -28.780 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -31.673 42.453 -28.788 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -31.519 42.641 -27.052 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -30.213 43.984 -29.776 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -29.833 45.536 -28.993 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -29.414 44.006 -28.186 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -33.771 41.900 -27.656 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -33.822 43.524 -26.929 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -33.979 43.333 -28.691 1.00 0.00 H new ATOM 85 N HIS A 9 -30.832 43.630 -25.064 1.00 0.00 N ATOM 86 CA HIS A 9 -29.932 42.908 -24.172 1.00 0.00 C ATOM 87 C HIS A 9 -30.144 41.402 -24.288 1.00 0.00 C ATOM 88 O HIS A 9 -31.212 40.945 -24.697 1.00 0.00 O ATOM 89 CB HIS A 9 -30.145 43.356 -22.726 1.00 0.00 C ATOM 90 CG HIS A 9 -31.377 42.782 -22.097 1.00 0.00 C ATOM 91 ND1 HIS A 9 -31.361 42.089 -20.905 1.00 0.00 N ATOM 92 CD2 HIS A 9 -32.669 42.802 -22.501 1.00 0.00 C ATOM 93 CE1 HIS A 9 -32.589 41.707 -20.604 1.00 0.00 C ATOM 94 NE2 HIS A 9 -33.402 42.127 -21.556 1.00 0.00 N ATOM 0 H HIS A 9 -31.813 43.365 -24.977 1.00 0.00 H new ATOM 0 HA HIS A 9 -28.908 43.136 -24.467 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -29.277 43.068 -22.133 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -30.205 44.444 -22.696 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -33.052 43.263 -23.399 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -32.879 41.146 -19.728 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -34.410 41.975 -21.585 1.00 0.00 H new ATOM 102 N HIS A 10 -29.121 40.635 -23.926 1.00 0.00 N ATOM 103 CA HIS A 10 -29.196 39.180 -23.989 1.00 0.00 C ATOM 104 C HIS A 10 -28.295 38.543 -22.935 1.00 0.00 C ATOM 105 O HIS A 10 -27.366 39.177 -22.432 1.00 0.00 O ATOM 106 CB HIS A 10 -28.799 38.687 -25.381 1.00 0.00 C ATOM 107 CG HIS A 10 -27.509 39.266 -25.875 1.00 0.00 C ATOM 108 ND1 HIS A 10 -27.426 40.487 -26.511 1.00 0.00 N ATOM 109 CD2 HIS A 10 -26.245 38.784 -25.824 1.00 0.00 C ATOM 110 CE1 HIS A 10 -26.168 40.731 -26.830 1.00 0.00 C ATOM 111 NE2 HIS A 10 -25.430 39.713 -26.423 1.00 0.00 N ATOM 0 H HIS A 10 -28.230 40.997 -23.586 1.00 0.00 H new ATOM 0 HA HIS A 10 -30.226 38.885 -23.787 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -28.717 37.600 -25.363 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -29.593 38.935 -26.086 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -25.935 37.844 -25.392 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -25.804 41.612 -27.337 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -24.420 39.631 -26.535 1.00 0.00 H new ATOM 119 N LEU A 11 -28.575 37.287 -22.605 1.00 0.00 N ATOM 120 CA LEU A 11 -27.791 36.564 -21.610 1.00 0.00 C ATOM 121 C LEU A 11 -27.692 35.084 -21.965 1.00 0.00 C ATOM 122 O LEU A 11 -28.695 34.377 -22.066 1.00 0.00 O ATOM 123 CB LEU A 11 -28.414 36.728 -20.223 1.00 0.00 C ATOM 124 CG LEU A 11 -27.997 37.974 -19.442 1.00 0.00 C ATOM 125 CD1 LEU A 11 -28.895 38.171 -18.231 1.00 0.00 C ATOM 126 CD2 LEU A 11 -26.539 37.874 -19.017 1.00 0.00 C ATOM 0 H LEU A 11 -29.339 36.748 -23.012 1.00 0.00 H new ATOM 0 HA LEU A 11 -26.785 36.984 -21.601 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -29.498 36.739 -20.333 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -28.163 35.850 -19.628 1.00 0.00 H new ATOM 0 HG LEU A 11 -28.106 38.841 -20.094 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -28.583 39.063 -17.688 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -29.928 38.289 -18.559 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -28.819 37.302 -17.577 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -26.259 38.770 -18.462 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -26.404 36.998 -18.383 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -25.908 37.783 -19.901 1.00 0.00 H new ATOM 138 N PRO A 12 -26.455 34.602 -22.156 1.00 0.00 N ATOM 139 CA PRO A 12 -26.196 33.200 -22.499 1.00 0.00 C ATOM 140 C PRO A 12 -26.491 32.255 -21.339 1.00 0.00 C ATOM 141 O PRO A 12 -26.004 32.433 -20.223 1.00 0.00 O ATOM 142 CB PRO A 12 -24.702 33.187 -22.833 1.00 0.00 C ATOM 143 CG PRO A 12 -24.136 34.340 -22.079 1.00 0.00 C ATOM 144 CD PRO A 12 -25.214 35.388 -22.051 1.00 0.00 C ATOM 0 HA PRO A 12 -26.832 32.856 -23.314 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -24.237 32.249 -22.530 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -24.535 33.294 -23.905 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -23.853 34.044 -21.069 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -23.236 34.719 -22.564 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -25.184 35.971 -21.131 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -25.112 36.091 -22.877 1.00 0.00 H new ATOM 152 N PRO A 13 -27.307 31.225 -21.607 1.00 0.00 N ATOM 153 CA PRO A 13 -27.684 30.231 -20.598 1.00 0.00 C ATOM 154 C PRO A 13 -26.517 29.331 -20.206 1.00 0.00 C ATOM 155 O PRO A 13 -25.429 29.427 -20.774 1.00 0.00 O ATOM 156 CB PRO A 13 -28.778 29.416 -21.294 1.00 0.00 C ATOM 157 CG PRO A 13 -28.497 29.571 -22.749 1.00 0.00 C ATOM 158 CD PRO A 13 -27.925 30.952 -22.916 1.00 0.00 C ATOM 0 HA PRO A 13 -28.008 30.698 -19.668 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -28.744 28.369 -20.993 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -29.771 29.788 -21.041 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -27.793 28.813 -23.093 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -29.407 29.452 -23.337 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -27.192 30.989 -23.722 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -28.699 31.681 -23.155 1.00 0.00 H new ATOM 166 N VAL A 14 -26.751 28.457 -19.233 1.00 0.00 N ATOM 167 CA VAL A 14 -25.719 27.539 -18.766 1.00 0.00 C ATOM 168 C VAL A 14 -26.335 26.304 -18.118 1.00 0.00 C ATOM 169 O VAL A 14 -27.431 26.362 -17.561 1.00 0.00 O ATOM 170 CB VAL A 14 -24.777 28.219 -17.756 1.00 0.00 C ATOM 171 CG1 VAL A 14 -25.520 28.549 -16.470 1.00 0.00 C ATOM 172 CG2 VAL A 14 -23.571 27.335 -17.473 1.00 0.00 C ATOM 0 H VAL A 14 -27.646 28.365 -18.753 1.00 0.00 H new ATOM 0 HA VAL A 14 -25.144 27.238 -19.642 1.00 0.00 H new ATOM 0 HB VAL A 14 -24.420 29.153 -18.191 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -24.838 29.029 -15.768 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -26.347 29.223 -16.691 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -25.908 27.631 -16.028 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -22.916 27.831 -16.757 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -23.906 26.384 -17.059 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -23.026 27.156 -18.400 1.00 0.00 H new ATOM 182 N LYS A 15 -25.622 25.185 -18.194 1.00 0.00 N ATOM 183 CA LYS A 15 -26.096 23.934 -17.614 1.00 0.00 C ATOM 184 C LYS A 15 -24.929 23.002 -17.303 1.00 0.00 C ATOM 185 O LYS A 15 -23.906 23.024 -17.986 1.00 0.00 O ATOM 186 CB LYS A 15 -27.075 23.244 -18.567 1.00 0.00 C ATOM 187 CG LYS A 15 -28.073 22.341 -17.864 1.00 0.00 C ATOM 188 CD LYS A 15 -29.132 23.146 -17.129 1.00 0.00 C ATOM 189 CE LYS A 15 -30.187 23.683 -18.084 1.00 0.00 C ATOM 190 NZ LYS A 15 -31.484 23.929 -17.396 1.00 0.00 N ATOM 0 H LYS A 15 -24.713 25.119 -18.652 1.00 0.00 H new ATOM 0 HA LYS A 15 -26.610 24.167 -16.682 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -27.618 24.004 -19.129 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -26.511 22.655 -19.290 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -28.552 21.689 -18.594 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -27.548 21.698 -17.158 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -29.608 22.520 -16.374 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -28.660 23.976 -16.603 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -29.832 24.611 -18.533 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -30.336 22.973 -18.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -32.176 24.294 -18.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -31.836 23.039 -16.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -31.347 24.626 -16.636 1.00 0.00 H new ATOM 204 N ALA A 16 -25.091 22.182 -16.270 1.00 0.00 N ATOM 205 CA ALA A 16 -24.053 21.239 -15.872 1.00 0.00 C ATOM 206 C ALA A 16 -24.658 19.992 -15.237 1.00 0.00 C ATOM 207 O ALA A 16 -25.730 20.031 -14.633 1.00 0.00 O ATOM 208 CB ALA A 16 -23.077 21.903 -14.912 1.00 0.00 C ATOM 0 H ALA A 16 -25.932 22.152 -15.693 1.00 0.00 H new ATOM 0 HA ALA A 16 -23.513 20.932 -16.767 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -22.307 21.187 -14.623 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -22.612 22.759 -15.401 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -23.612 22.239 -14.024 1.00 0.00 H new ATOM 214 N PRO A 17 -23.957 18.857 -15.375 1.00 0.00 N ATOM 215 CA PRO A 17 -24.406 17.577 -14.821 1.00 0.00 C ATOM 216 C PRO A 17 -24.339 17.548 -13.297 1.00 0.00 C ATOM 217 O PRO A 17 -23.410 18.090 -12.697 1.00 0.00 O ATOM 218 CB PRO A 17 -23.423 16.567 -15.418 1.00 0.00 C ATOM 219 CG PRO A 17 -22.195 17.360 -15.708 1.00 0.00 C ATOM 220 CD PRO A 17 -22.670 18.737 -16.082 1.00 0.00 C ATOM 0 HA PRO A 17 -25.449 17.372 -15.063 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -23.215 15.756 -14.720 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -23.824 16.112 -16.324 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -21.539 17.396 -14.838 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -21.623 16.911 -16.520 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -21.964 19.505 -15.766 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -22.792 18.841 -17.160 1.00 0.00 H new ATOM 402 N HIS A 27 -5.022 5.752 -6.005 1.00 0.00 N ATOM 403 CA HIS A 27 -4.699 5.226 -7.327 1.00 0.00 C ATOM 404 C HIS A 27 -3.194 5.031 -7.482 1.00 0.00 C ATOM 405 O HIS A 27 -2.401 5.858 -7.030 1.00 0.00 O ATOM 406 CB HIS A 27 -5.219 6.167 -8.414 1.00 0.00 C ATOM 407 CG HIS A 27 -4.957 7.614 -8.129 1.00 0.00 C ATOM 408 ND1 HIS A 27 -5.944 8.495 -7.741 1.00 0.00 N ATOM 409 CD2 HIS A 27 -3.811 8.332 -8.176 1.00 0.00 C ATOM 410 CE1 HIS A 27 -5.417 9.693 -7.563 1.00 0.00 C ATOM 411 NE2 HIS A 27 -4.123 9.621 -7.820 1.00 0.00 N ATOM 0 HA HIS A 27 -5.185 4.256 -7.434 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -4.755 5.903 -9.364 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.292 6.017 -8.530 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.833 7.960 -8.444 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.953 10.580 -7.259 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.463 10.397 -7.763 1.00 0.00 H new ATOM 419 N CYS A 28 -2.807 3.934 -8.123 1.00 0.00 N ATOM 420 CA CYS A 28 -1.398 3.629 -8.337 1.00 0.00 C ATOM 421 C CYS A 28 -0.604 4.901 -8.624 1.00 0.00 C ATOM 422 O CYS A 28 -1.109 5.833 -9.251 1.00 0.00 O ATOM 423 CB CYS A 28 -1.238 2.643 -9.495 1.00 0.00 C ATOM 424 SG CYS A 28 0.491 2.199 -9.861 1.00 0.00 S ATOM 0 H CYS A 28 -3.451 3.240 -8.504 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.008 3.175 -7.426 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.794 1.734 -9.264 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.688 3.073 -10.389 1.00 0.00 H new ATOM 0 HG CYS A 28 0.541 0.977 -10.302 1.00 0.00 H new ATOM 429 N PHE A 29 0.641 4.931 -8.162 1.00 0.00 N ATOM 430 CA PHE A 29 1.505 6.088 -8.369 1.00 0.00 C ATOM 431 C PHE A 29 2.385 5.897 -9.600 1.00 0.00 C ATOM 432 O PHE A 29 2.838 6.866 -10.211 1.00 0.00 O ATOM 433 CB PHE A 29 2.379 6.325 -7.135 1.00 0.00 C ATOM 434 CG PHE A 29 3.159 7.607 -7.190 1.00 0.00 C ATOM 435 CD1 PHE A 29 2.507 8.829 -7.214 1.00 0.00 C ATOM 436 CD2 PHE A 29 4.544 7.590 -7.218 1.00 0.00 C ATOM 437 CE1 PHE A 29 3.222 10.011 -7.265 1.00 0.00 C ATOM 438 CE2 PHE A 29 5.265 8.769 -7.269 1.00 0.00 C ATOM 439 CZ PHE A 29 4.603 9.981 -7.292 1.00 0.00 C ATOM 0 H PHE A 29 1.075 4.168 -7.642 1.00 0.00 H new ATOM 0 HA PHE A 29 0.871 6.960 -8.530 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.746 6.332 -6.247 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.073 5.491 -7.025 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.428 8.859 -7.193 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.067 6.645 -7.200 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.702 10.957 -7.284 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.344 8.742 -7.291 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.164 10.903 -7.331 1.00 0.00 H new ATOM 449 N LEU A 30 2.624 4.641 -9.960 1.00 0.00 N ATOM 450 CA LEU A 30 3.451 4.320 -11.119 1.00 0.00 C ATOM 451 C LEU A 30 2.701 4.604 -12.417 1.00 0.00 C ATOM 452 O LEU A 30 3.063 5.508 -13.171 1.00 0.00 O ATOM 453 CB LEU A 30 3.879 2.853 -11.074 1.00 0.00 C ATOM 454 CG LEU A 30 4.840 2.400 -12.175 1.00 0.00 C ATOM 455 CD1 LEU A 30 6.210 3.033 -11.981 1.00 0.00 C ATOM 456 CD2 LEU A 30 4.949 0.883 -12.197 1.00 0.00 C ATOM 0 H LEU A 30 2.257 3.828 -9.466 1.00 0.00 H new ATOM 0 HA LEU A 30 4.339 4.951 -11.088 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.348 2.661 -10.109 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.984 2.233 -11.122 1.00 0.00 H new ATOM 0 HG LEU A 30 4.443 2.729 -13.135 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.880 2.699 -12.773 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.118 4.118 -12.017 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.615 2.735 -11.014 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.637 0.579 -12.986 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.322 0.531 -11.235 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.966 0.450 -12.385 1.00 0.00 H new ATOM 468 N CYS A 31 1.654 3.827 -12.671 1.00 0.00 N ATOM 469 CA CYS A 31 0.852 3.994 -13.877 1.00 0.00 C ATOM 470 C CYS A 31 -0.262 5.013 -13.652 1.00 0.00 C ATOM 471 O CYS A 31 -0.458 5.922 -14.457 1.00 0.00 O ATOM 472 CB CYS A 31 0.253 2.654 -14.307 1.00 0.00 C ATOM 473 SG CYS A 31 -0.848 1.899 -13.066 1.00 0.00 S ATOM 0 H CYS A 31 1.341 3.075 -12.057 1.00 0.00 H new ATOM 0 HA CYS A 31 1.504 4.363 -14.669 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.305 2.798 -15.232 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.064 1.960 -14.528 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.283 1.950 -11.896 1.00 0.00 H new ATOM 478 N GLY A 32 -0.989 4.853 -12.550 1.00 0.00 N ATOM 479 CA GLY A 32 -2.074 5.765 -12.238 1.00 0.00 C ATOM 480 C GLY A 32 -3.432 5.098 -12.313 1.00 0.00 C ATOM 481 O GLY A 32 -4.450 5.763 -12.508 1.00 0.00 O ATOM 0 H GLY A 32 -0.846 4.108 -11.868 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.927 6.171 -11.237 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.047 6.607 -12.930 1.00 0.00 H new ATOM 485 N LYS A 33 -3.451 3.778 -12.160 1.00 0.00 N ATOM 486 CA LYS A 33 -4.694 3.019 -12.211 1.00 0.00 C ATOM 487 C LYS A 33 -5.466 3.150 -10.902 1.00 0.00 C ATOM 488 O LYS A 33 -4.875 3.274 -9.830 1.00 0.00 O ATOM 489 CB LYS A 33 -4.403 1.544 -12.498 1.00 0.00 C ATOM 490 CG LYS A 33 -5.630 0.653 -12.407 1.00 0.00 C ATOM 491 CD LYS A 33 -5.388 -0.698 -13.059 1.00 0.00 C ATOM 492 CE LYS A 33 -5.431 -0.599 -14.577 1.00 0.00 C ATOM 493 NZ LYS A 33 -6.824 -0.462 -15.085 1.00 0.00 N ATOM 0 H LYS A 33 -2.618 3.212 -11.999 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.306 3.426 -13.016 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.973 1.455 -13.495 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.652 1.187 -11.794 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.900 0.510 -11.361 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.475 1.145 -12.890 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.419 -1.086 -12.746 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.141 -1.408 -12.718 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.840 0.257 -14.902 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.972 -1.487 -15.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.824 -0.534 -16.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -7.415 -1.219 -14.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.207 0.462 -14.802 1.00 0.00 H new ATOM 507 N LYS A 34 -6.791 3.120 -10.997 1.00 0.00 N ATOM 508 CA LYS A 34 -7.646 3.233 -9.821 1.00 0.00 C ATOM 509 C LYS A 34 -7.544 1.983 -8.953 1.00 0.00 C ATOM 510 O LYS A 34 -7.786 0.869 -9.419 1.00 0.00 O ATOM 511 CB LYS A 34 -9.100 3.459 -10.241 1.00 0.00 C ATOM 512 CG LYS A 34 -9.590 2.474 -11.289 1.00 0.00 C ATOM 513 CD LYS A 34 -11.108 2.439 -11.354 1.00 0.00 C ATOM 514 CE LYS A 34 -11.649 3.492 -12.309 1.00 0.00 C ATOM 515 NZ LYS A 34 -13.040 3.894 -11.961 1.00 0.00 N ATOM 0 H LYS A 34 -7.296 3.018 -11.877 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.307 4.088 -9.237 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -9.739 3.388 -9.361 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -9.204 4.472 -10.630 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -9.189 2.750 -12.264 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.212 1.478 -11.059 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -11.437 1.451 -11.676 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -11.520 2.603 -10.358 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -11.002 4.369 -12.288 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -11.627 3.104 -13.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -13.373 4.613 -12.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -13.663 3.063 -12.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -13.057 4.288 -10.999 1.00 0.00 H new ATOM 604 N PHE A 41 -2.399 -1.559 -2.658 1.00 0.00 N ATOM 605 CA PHE A 41 -1.428 -2.181 -1.765 1.00 0.00 C ATOM 606 C PHE A 41 -0.463 -1.143 -1.201 1.00 0.00 C ATOM 607 O PHE A 41 -0.372 -0.026 -1.709 1.00 0.00 O ATOM 608 CB PHE A 41 -0.648 -3.270 -2.505 1.00 0.00 C ATOM 609 CG PHE A 41 -1.501 -4.427 -2.942 1.00 0.00 C ATOM 610 CD1 PHE A 41 -1.858 -5.420 -2.044 1.00 0.00 C ATOM 611 CD2 PHE A 41 -1.945 -4.522 -4.251 1.00 0.00 C ATOM 612 CE1 PHE A 41 -2.643 -6.485 -2.443 1.00 0.00 C ATOM 613 CE2 PHE A 41 -2.730 -5.584 -4.655 1.00 0.00 C ATOM 614 CZ PHE A 41 -3.079 -6.568 -3.751 1.00 0.00 C ATOM 0 HA PHE A 41 -1.972 -2.633 -0.936 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.169 -2.831 -3.380 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.147 -3.639 -1.858 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -1.519 -5.361 -1.020 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.674 -3.757 -4.963 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -2.915 -7.252 -1.733 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -3.071 -5.645 -5.678 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.691 -7.400 -4.066 1.00 0.00 H new ATOM 624 N GLU A 42 0.254 -1.520 -0.148 1.00 0.00 N ATOM 625 CA GLU A 42 1.211 -0.621 0.486 1.00 0.00 C ATOM 626 C GLU A 42 2.633 -1.157 0.351 1.00 0.00 C ATOM 627 O GLU A 42 2.908 -2.311 0.680 1.00 0.00 O ATOM 628 CB GLU A 42 0.864 -0.431 1.964 1.00 0.00 C ATOM 629 CG GLU A 42 1.524 0.785 2.593 1.00 0.00 C ATOM 630 CD GLU A 42 0.992 1.085 3.981 1.00 0.00 C ATOM 631 OE1 GLU A 42 -0.075 1.725 4.083 1.00 0.00 O ATOM 632 OE2 GLU A 42 1.644 0.678 4.966 1.00 0.00 O ATOM 0 H GLU A 42 0.191 -2.442 0.284 1.00 0.00 H new ATOM 0 HA GLU A 42 1.155 0.343 -0.020 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.217 -0.340 2.066 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.163 -1.322 2.516 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.600 0.622 2.648 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.365 1.652 1.952 1.00 0.00 H new ATOM 639 N CYS A 43 3.534 -0.311 -0.137 1.00 0.00 N ATOM 640 CA CYS A 43 4.928 -0.697 -0.318 1.00 0.00 C ATOM 641 C CYS A 43 5.796 -0.143 0.808 1.00 0.00 C ATOM 642 O CYS A 43 5.400 0.785 1.513 1.00 0.00 O ATOM 643 CB CYS A 43 5.446 -0.199 -1.668 1.00 0.00 C ATOM 644 SG CYS A 43 7.117 -0.791 -2.087 1.00 0.00 S ATOM 0 H CYS A 43 3.323 0.648 -0.414 1.00 0.00 H new ATOM 0 HA CYS A 43 4.984 -1.785 -0.294 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.754 -0.514 -2.449 1.00 0.00 H new ATOM 0 HB3 CYS A 43 5.448 0.891 -1.665 1.00 0.00 H new ATOM 0 HG CYS A 43 7.029 -1.794 -2.910 1.00 0.00 H new ATOM 649 N ARG A 44 6.983 -0.720 0.972 1.00 0.00 N ATOM 650 CA ARG A 44 7.907 -0.286 2.012 1.00 0.00 C ATOM 651 C ARG A 44 8.070 1.231 1.995 1.00 0.00 C ATOM 652 O ARG A 44 8.187 1.866 3.044 1.00 0.00 O ATOM 653 CB ARG A 44 9.268 -0.958 1.828 1.00 0.00 C ATOM 654 CG ARG A 44 9.230 -2.468 1.996 1.00 0.00 C ATOM 655 CD ARG A 44 9.470 -2.874 3.441 1.00 0.00 C ATOM 656 NE ARG A 44 8.350 -2.511 4.305 1.00 0.00 N ATOM 657 CZ ARG A 44 8.462 -2.332 5.617 1.00 0.00 C ATOM 658 NH1 ARG A 44 9.637 -2.481 6.212 1.00 0.00 N ATOM 659 NH2 ARG A 44 7.396 -2.002 6.336 1.00 0.00 N ATOM 0 H ARG A 44 7.327 -1.489 0.397 1.00 0.00 H new ATOM 0 HA ARG A 44 7.493 -0.579 2.977 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.649 -0.721 0.835 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.971 -0.539 2.548 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.263 -2.848 1.666 1.00 0.00 H new ATOM 0 HG3 ARG A 44 9.986 -2.925 1.358 1.00 0.00 H new ATOM 0 HD2 ARG A 44 9.634 -3.950 3.493 1.00 0.00 H new ATOM 0 HD3 ARG A 44 10.379 -2.396 3.806 1.00 0.00 H new ATOM 0 HE ARG A 44 7.432 -2.388 3.878 1.00 0.00 H new ATOM 0 HH11 ARG A 44 10.458 -2.734 5.663 1.00 0.00 H new ATOM 0 HH12 ARG A 44 9.720 -2.343 7.219 1.00 0.00 H new ATOM 0 HH21 ARG A 44 6.490 -1.886 5.881 1.00 0.00 H new ATOM 0 HH22 ARG A 44 7.483 -1.865 7.343 1.00 0.00 H new ATOM 673 N CYS A 45 8.078 1.807 0.797 1.00 0.00 N ATOM 674 CA CYS A 45 8.229 3.249 0.642 1.00 0.00 C ATOM 675 C CYS A 45 6.977 3.980 1.118 1.00 0.00 C ATOM 676 O CYS A 45 7.059 5.074 1.676 1.00 0.00 O ATOM 677 CB CYS A 45 8.512 3.599 -0.820 1.00 0.00 C ATOM 678 SG CYS A 45 7.215 3.057 -1.979 1.00 0.00 S ATOM 0 H CYS A 45 7.982 1.297 -0.081 1.00 0.00 H new ATOM 0 HA CYS A 45 9.072 3.569 1.255 1.00 0.00 H new ATOM 0 HB2 CYS A 45 8.634 4.679 -0.907 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.459 3.147 -1.114 1.00 0.00 H new ATOM 0 HG CYS A 45 7.266 1.765 -2.114 1.00 0.00 H new ATOM 683 N GLY A 46 5.818 3.368 0.893 1.00 0.00 N ATOM 684 CA GLY A 46 4.566 3.975 1.305 1.00 0.00 C ATOM 685 C GLY A 46 3.643 4.250 0.135 1.00 0.00 C ATOM 686 O GLY A 46 2.421 4.212 0.278 1.00 0.00 O ATOM 0 H GLY A 46 5.724 2.463 0.433 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.063 3.317 2.014 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.773 4.909 1.828 1.00 0.00 H new ATOM 690 N ASN A 47 4.227 4.530 -1.025 1.00 0.00 N ATOM 691 CA ASN A 47 3.448 4.815 -2.224 1.00 0.00 C ATOM 692 C ASN A 47 2.490 3.670 -2.536 1.00 0.00 C ATOM 693 O ASN A 47 2.853 2.499 -2.433 1.00 0.00 O ATOM 694 CB ASN A 47 4.377 5.057 -3.416 1.00 0.00 C ATOM 695 CG ASN A 47 4.993 6.443 -3.397 1.00 0.00 C ATOM 696 OD1 ASN A 47 4.346 7.417 -3.011 1.00 0.00 O ATOM 697 ND2 ASN A 47 6.250 6.537 -3.815 1.00 0.00 N ATOM 0 H ASN A 47 5.237 4.566 -1.160 1.00 0.00 H new ATOM 0 HA ASN A 47 2.862 5.715 -2.040 1.00 0.00 H new ATOM 0 HB2 ASN A 47 5.170 4.310 -3.412 1.00 0.00 H new ATOM 0 HB3 ASN A 47 3.818 4.924 -4.342 1.00 0.00 H new ATOM 0 HD21 ASN A 47 6.718 7.443 -3.825 1.00 0.00 H new ATOM 0 HD22 ASN A 47 6.748 5.703 -4.126 1.00 0.00 H new ATOM 704 N ASN A 48 1.266 4.016 -2.918 1.00 0.00 N ATOM 705 CA ASN A 48 0.255 3.017 -3.245 1.00 0.00 C ATOM 706 C ASN A 48 0.288 2.676 -4.732 1.00 0.00 C ATOM 707 O ASN A 48 0.138 3.552 -5.584 1.00 0.00 O ATOM 708 CB ASN A 48 -1.136 3.522 -2.857 1.00 0.00 C ATOM 709 CG ASN A 48 -1.774 4.358 -3.951 1.00 0.00 C ATOM 710 OD1 ASN A 48 -1.393 5.507 -4.171 1.00 0.00 O ATOM 711 ND2 ASN A 48 -2.750 3.781 -4.642 1.00 0.00 N ATOM 0 H ASN A 48 0.949 4.981 -3.009 1.00 0.00 H new ATOM 0 HA ASN A 48 0.477 2.113 -2.678 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -1.779 2.671 -2.632 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -1.063 4.116 -1.946 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -3.217 4.293 -5.390 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -3.033 2.825 -4.424 1.00 0.00 H new ATOM 718 N PHE A 49 0.486 1.398 -5.036 1.00 0.00 N ATOM 719 CA PHE A 49 0.539 0.941 -6.420 1.00 0.00 C ATOM 720 C PHE A 49 -0.557 -0.083 -6.697 1.00 0.00 C ATOM 721 O PHE A 49 -1.247 -0.534 -5.782 1.00 0.00 O ATOM 722 CB PHE A 49 1.910 0.333 -6.726 1.00 0.00 C ATOM 723 CG PHE A 49 3.039 1.318 -6.625 1.00 0.00 C ATOM 724 CD1 PHE A 49 3.340 2.158 -7.685 1.00 0.00 C ATOM 725 CD2 PHE A 49 3.798 1.405 -5.469 1.00 0.00 C ATOM 726 CE1 PHE A 49 4.379 3.066 -7.595 1.00 0.00 C ATOM 727 CE2 PHE A 49 4.837 2.312 -5.373 1.00 0.00 C ATOM 728 CZ PHE A 49 5.128 3.142 -6.438 1.00 0.00 C ATOM 0 H PHE A 49 0.612 0.660 -4.343 1.00 0.00 H new ATOM 0 HA PHE A 49 0.378 1.803 -7.068 1.00 0.00 H new ATOM 0 HB2 PHE A 49 2.095 -0.491 -6.037 1.00 0.00 H new ATOM 0 HB3 PHE A 49 1.895 -0.089 -7.731 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.756 2.103 -8.592 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.576 0.757 -4.634 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.604 3.715 -8.429 1.00 0.00 H new ATOM 0 HE2 PHE A 49 5.421 2.371 -4.466 1.00 0.00 H new ATOM 0 HZ PHE A 49 5.941 3.850 -6.366 1.00 0.00 H new ATOM 738 N CYS A 50 -0.713 -0.446 -7.966 1.00 0.00 N ATOM 739 CA CYS A 50 -1.725 -1.416 -8.366 1.00 0.00 C ATOM 740 C CYS A 50 -1.250 -2.841 -8.096 1.00 0.00 C ATOM 741 O CYS A 50 -0.090 -3.065 -7.753 1.00 0.00 O ATOM 742 CB CYS A 50 -2.062 -1.251 -9.849 1.00 0.00 C ATOM 743 SG CYS A 50 -0.636 -1.462 -10.963 1.00 0.00 S ATOM 0 H CYS A 50 -0.151 -0.082 -8.735 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.622 -1.233 -7.774 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.831 -1.975 -10.119 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.489 -0.260 -10.006 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.544 -0.431 -11.750 1.00 0.00 H new ATOM 748 N ALA A 51 -2.156 -3.801 -8.255 1.00 0.00 N ATOM 749 CA ALA A 51 -1.829 -5.203 -8.032 1.00 0.00 C ATOM 750 C ALA A 51 -0.698 -5.657 -8.948 1.00 0.00 C ATOM 751 O ALA A 51 -0.010 -6.637 -8.663 1.00 0.00 O ATOM 752 CB ALA A 51 -3.061 -6.072 -8.242 1.00 0.00 C ATOM 0 H ALA A 51 -3.122 -3.633 -8.537 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.492 -5.311 -7.001 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.802 -7.117 -8.072 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.841 -5.773 -7.542 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.423 -5.949 -9.263 1.00 0.00 H new ATOM 758 N SER A 52 -0.511 -4.937 -10.050 1.00 0.00 N ATOM 759 CA SER A 52 0.535 -5.268 -11.011 1.00 0.00 C ATOM 760 C SER A 52 1.859 -4.620 -10.618 1.00 0.00 C ATOM 761 O SER A 52 2.932 -5.164 -10.881 1.00 0.00 O ATOM 762 CB SER A 52 0.129 -4.815 -12.415 1.00 0.00 C ATOM 763 OG SER A 52 1.060 -5.263 -13.384 1.00 0.00 O ATOM 0 H SER A 52 -1.070 -4.121 -10.299 1.00 0.00 H new ATOM 0 HA SER A 52 0.666 -6.350 -11.010 1.00 0.00 H new ATOM 0 HB2 SER A 52 -0.862 -5.201 -12.653 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.063 -3.727 -12.445 1.00 0.00 H new ATOM 0 HG SER A 52 0.777 -4.962 -14.273 1.00 0.00 H new ATOM 769 N HIS A 53 1.775 -3.453 -9.987 1.00 0.00 N ATOM 770 CA HIS A 53 2.966 -2.729 -9.556 1.00 0.00 C ATOM 771 C HIS A 53 3.019 -2.627 -8.035 1.00 0.00 C ATOM 772 O HIS A 53 3.711 -1.771 -7.485 1.00 0.00 O ATOM 773 CB HIS A 53 2.989 -1.331 -10.174 1.00 0.00 C ATOM 774 CG HIS A 53 2.853 -1.332 -11.665 1.00 0.00 C ATOM 775 ND1 HIS A 53 2.319 -0.276 -12.373 1.00 0.00 N ATOM 776 CD2 HIS A 53 3.187 -2.269 -12.584 1.00 0.00 C ATOM 777 CE1 HIS A 53 2.329 -0.564 -13.663 1.00 0.00 C ATOM 778 NE2 HIS A 53 2.851 -1.767 -13.817 1.00 0.00 N ATOM 0 H HIS A 53 0.895 -2.989 -9.763 1.00 0.00 H new ATOM 0 HA HIS A 53 3.841 -3.283 -9.896 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.180 -0.740 -9.744 1.00 0.00 H new ATOM 0 HB3 HIS A 53 3.923 -0.839 -9.903 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.634 -3.232 -12.384 1.00 0.00 H new ATOM 0 HE1 HIS A 53 1.971 0.076 -14.456 1.00 0.00 H new ATOM 0 HE2 HIS A 53 2.983 -2.246 -14.708 1.00 0.00 H new ATOM 786 N ARG A 54 2.284 -3.507 -7.362 1.00 0.00 N ATOM 787 CA ARG A 54 2.247 -3.514 -5.904 1.00 0.00 C ATOM 788 C ARG A 54 3.619 -3.848 -5.327 1.00 0.00 C ATOM 789 O ARG A 54 3.964 -3.414 -4.227 1.00 0.00 O ATOM 790 CB ARG A 54 1.212 -4.524 -5.405 1.00 0.00 C ATOM 791 CG ARG A 54 1.676 -5.968 -5.499 1.00 0.00 C ATOM 792 CD ARG A 54 0.567 -6.935 -5.114 1.00 0.00 C ATOM 793 NE ARG A 54 1.090 -8.246 -4.738 1.00 0.00 N ATOM 794 CZ ARG A 54 0.357 -9.192 -4.162 1.00 0.00 C ATOM 795 NH1 ARG A 54 -0.923 -8.974 -3.898 1.00 0.00 N ATOM 796 NH2 ARG A 54 0.906 -10.359 -3.849 1.00 0.00 N ATOM 0 H ARG A 54 1.707 -4.223 -7.802 1.00 0.00 H new ATOM 0 HA ARG A 54 1.964 -2.517 -5.567 1.00 0.00 H new ATOM 0 HB2 ARG A 54 0.966 -4.297 -4.368 1.00 0.00 H new ATOM 0 HB3 ARG A 54 0.295 -4.407 -5.983 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.008 -6.179 -6.515 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.535 -6.119 -4.845 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.003 -6.520 -4.283 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.123 -7.046 -5.950 1.00 0.00 H new ATOM 0 HE ARG A 54 2.072 -8.446 -4.928 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -1.348 -8.078 -4.137 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -1.484 -9.702 -3.456 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.891 -10.530 -4.051 1.00 0.00 H new ATOM 0 HH22 ARG A 54 0.343 -11.085 -3.407 1.00 0.00 H new ATOM 810 N TYR A 55 4.398 -4.621 -6.075 1.00 0.00 N ATOM 811 CA TYR A 55 5.731 -5.016 -5.636 1.00 0.00 C ATOM 812 C TYR A 55 6.703 -3.843 -5.725 1.00 0.00 C ATOM 813 O TYR A 55 6.439 -2.854 -6.407 1.00 0.00 O ATOM 814 CB TYR A 55 6.244 -6.183 -6.482 1.00 0.00 C ATOM 815 CG TYR A 55 5.247 -7.310 -6.626 1.00 0.00 C ATOM 816 CD1 TYR A 55 5.175 -8.326 -5.681 1.00 0.00 C ATOM 817 CD2 TYR A 55 4.378 -7.361 -7.709 1.00 0.00 C ATOM 818 CE1 TYR A 55 4.266 -9.358 -5.809 1.00 0.00 C ATOM 819 CE2 TYR A 55 3.465 -8.388 -7.845 1.00 0.00 C ATOM 820 CZ TYR A 55 3.413 -9.385 -6.892 1.00 0.00 C ATOM 821 OH TYR A 55 2.506 -10.411 -7.025 1.00 0.00 O ATOM 0 H TYR A 55 4.129 -4.987 -6.989 1.00 0.00 H new ATOM 0 HA TYR A 55 5.665 -5.332 -4.595 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.508 -5.814 -7.473 1.00 0.00 H new ATOM 0 HB3 TYR A 55 7.158 -6.572 -6.033 1.00 0.00 H new ATOM 0 HD1 TYR A 55 5.842 -8.308 -4.831 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.417 -6.584 -8.458 1.00 0.00 H new ATOM 0 HE1 TYR A 55 4.224 -10.140 -5.065 1.00 0.00 H new ATOM 0 HE2 TYR A 55 2.796 -8.411 -8.692 1.00 0.00 H new ATOM 0 HH TYR A 55 1.980 -10.279 -7.842 1.00 0.00 H new ATOM 831 N ALA A 56 7.829 -3.963 -5.029 1.00 0.00 N ATOM 832 CA ALA A 56 8.843 -2.915 -5.030 1.00 0.00 C ATOM 833 C ALA A 56 9.609 -2.894 -6.349 1.00 0.00 C ATOM 834 O ALA A 56 9.700 -1.859 -7.007 1.00 0.00 O ATOM 835 CB ALA A 56 9.801 -3.106 -3.864 1.00 0.00 C ATOM 0 H ALA A 56 8.062 -4.775 -4.457 1.00 0.00 H new ATOM 0 HA ALA A 56 8.338 -1.955 -4.917 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.552 -2.317 -3.877 1.00 0.00 H new ATOM 0 HB2 ALA A 56 9.246 -3.063 -2.927 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.292 -4.075 -3.951 1.00 0.00 H new ATOM 841 N GLU A 57 10.159 -4.044 -6.727 1.00 0.00 N ATOM 842 CA GLU A 57 10.919 -4.156 -7.966 1.00 0.00 C ATOM 843 C GLU A 57 10.085 -3.696 -9.159 1.00 0.00 C ATOM 844 O GLU A 57 10.605 -3.095 -10.099 1.00 0.00 O ATOM 845 CB GLU A 57 11.381 -5.599 -8.179 1.00 0.00 C ATOM 846 CG GLU A 57 10.238 -6.594 -8.289 1.00 0.00 C ATOM 847 CD GLU A 57 10.719 -8.009 -8.542 1.00 0.00 C ATOM 848 OE1 GLU A 57 11.396 -8.231 -9.568 1.00 0.00 O ATOM 849 OE2 GLU A 57 10.419 -8.895 -7.715 1.00 0.00 O ATOM 0 H GLU A 57 10.092 -4.911 -6.193 1.00 0.00 H new ATOM 0 HA GLU A 57 11.794 -3.511 -7.885 1.00 0.00 H new ATOM 0 HB2 GLU A 57 11.983 -5.649 -9.086 1.00 0.00 H new ATOM 0 HB3 GLU A 57 12.027 -5.891 -7.351 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.653 -6.572 -7.370 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.573 -6.290 -9.098 1.00 0.00 H new ATOM 856 N ALA A 58 8.788 -3.983 -9.113 1.00 0.00 N ATOM 857 CA ALA A 58 7.882 -3.599 -10.188 1.00 0.00 C ATOM 858 C ALA A 58 7.976 -2.104 -10.477 1.00 0.00 C ATOM 859 O ALA A 58 7.956 -1.683 -11.634 1.00 0.00 O ATOM 860 CB ALA A 58 6.452 -3.981 -9.835 1.00 0.00 C ATOM 0 H ALA A 58 8.341 -4.480 -8.342 1.00 0.00 H new ATOM 0 HA ALA A 58 8.178 -4.136 -11.089 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.786 -3.688 -10.647 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.390 -5.059 -9.685 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.154 -3.470 -8.919 1.00 0.00 H new ATOM 866 N HIS A 59 8.079 -1.307 -9.418 1.00 0.00 N ATOM 867 CA HIS A 59 8.176 0.142 -9.559 1.00 0.00 C ATOM 868 C HIS A 59 9.529 0.646 -9.066 1.00 0.00 C ATOM 869 O HIS A 59 9.641 1.766 -8.569 1.00 0.00 O ATOM 870 CB HIS A 59 7.050 0.827 -8.784 1.00 0.00 C ATOM 871 CG HIS A 59 7.133 0.625 -7.303 1.00 0.00 C ATOM 872 ND1 HIS A 59 6.330 -0.263 -6.618 1.00 0.00 N ATOM 873 CD2 HIS A 59 7.931 1.202 -6.374 1.00 0.00 C ATOM 874 CE1 HIS A 59 6.630 -0.223 -5.332 1.00 0.00 C ATOM 875 NE2 HIS A 59 7.599 0.658 -5.157 1.00 0.00 N ATOM 0 H HIS A 59 8.097 -1.639 -8.454 1.00 0.00 H new ATOM 0 HA HIS A 59 8.080 0.387 -10.617 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.070 1.896 -8.998 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.092 0.449 -9.141 1.00 0.00 H new ATOM 0 HD1 HIS A 59 5.616 -0.858 -7.039 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.688 1.951 -6.556 1.00 0.00 H new ATOM 0 HE1 HIS A 59 6.163 -0.811 -4.556 1.00 0.00 H new ATOM 883 N GLY A 60 10.553 -0.190 -9.205 1.00 0.00 N ATOM 884 CA GLY A 60 11.884 0.189 -8.768 1.00 0.00 C ATOM 885 C GLY A 60 11.870 0.946 -7.455 1.00 0.00 C ATOM 886 O GLY A 60 12.283 2.104 -7.393 1.00 0.00 O ATOM 0 H GLY A 60 10.485 -1.123 -9.612 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.496 -0.706 -8.661 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.353 0.806 -9.535 1.00 0.00 H new ATOM 890 N CYS A 61 11.392 0.291 -6.402 1.00 0.00 N ATOM 891 CA CYS A 61 11.323 0.910 -5.083 1.00 0.00 C ATOM 892 C CYS A 61 12.664 1.532 -4.703 1.00 0.00 C ATOM 893 O CYS A 61 13.711 0.899 -4.830 1.00 0.00 O ATOM 894 CB CYS A 61 10.912 -0.124 -4.033 1.00 0.00 C ATOM 895 SG CYS A 61 10.335 0.599 -2.464 1.00 0.00 S ATOM 0 H CYS A 61 11.047 -0.668 -6.436 1.00 0.00 H new ATOM 0 HA CYS A 61 10.573 1.700 -5.118 1.00 0.00 H new ATOM 0 HB2 CYS A 61 10.120 -0.750 -4.445 1.00 0.00 H new ATOM 0 HB3 CYS A 61 11.761 -0.777 -3.830 1.00 0.00 H new ATOM 0 HG CYS A 61 9.138 0.165 -2.200 1.00 0.00 H new ATOM 900 N ASN A 62 12.622 2.776 -4.237 1.00 0.00 N ATOM 901 CA ASN A 62 13.833 3.484 -3.839 1.00 0.00 C ATOM 902 C ASN A 62 14.159 3.222 -2.372 1.00 0.00 C ATOM 903 O ASN A 62 15.316 3.007 -2.011 1.00 0.00 O ATOM 904 CB ASN A 62 13.671 4.987 -4.076 1.00 0.00 C ATOM 905 CG ASN A 62 12.251 5.461 -3.831 1.00 0.00 C ATOM 906 OD1 ASN A 62 11.406 5.414 -4.724 1.00 0.00 O ATOM 907 ND2 ASN A 62 11.984 5.923 -2.614 1.00 0.00 N ATOM 0 H ASN A 62 11.763 3.314 -4.126 1.00 0.00 H new ATOM 0 HA ASN A 62 14.657 3.113 -4.448 1.00 0.00 H new ATOM 0 HB2 ASN A 62 14.351 5.531 -3.420 1.00 0.00 H new ATOM 0 HB3 ASN A 62 13.959 5.224 -5.100 1.00 0.00 H new ATOM 0 HD21 ASN A 62 11.047 6.257 -2.390 1.00 0.00 H new ATOM 0 HD22 ASN A 62 12.716 5.943 -1.904 1.00 0.00 H new