USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 390 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 NoAdj-H: A 35 HIS HD1 : A 35 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 20 LYS NZ :NH3+ -149:sc= -0.286! (180deg=-0.488) USER MOD Set 1.2: A 54 THR OG1 : rot -83:sc= 0.0265 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.742 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0.107 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0409) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -3.67! C(o=-3.7!,f=-2.5!) USER MOD Single : A 26 CYS SG : rot 180:sc= 0.0217 USER MOD Single : A 27 SER OG : rot -60:sc= 0.523 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 THR OG1 : rot -95:sc= -0.335 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 160:sc= -4.16! (180deg=-5.84!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot -56:sc= 1.15 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 76:sc= 1.13 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 SER OG : rot 66:sc= 0.0886 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -40.111 29.409 11.235 1.00 0.00 N ATOM 2 CA GLY A 1 -40.442 28.018 11.487 1.00 0.00 C ATOM 3 C GLY A 1 -39.428 27.333 12.381 1.00 0.00 C ATOM 4 O GLY A 1 -39.255 27.712 13.539 1.00 0.00 O ATOM 0 H1 GLY A 1 -40.835 29.832 10.619 1.00 0.00 H new ATOM 0 H2 GLY A 1 -40.078 29.927 12.136 1.00 0.00 H new ATOM 0 H3 GLY A 1 -39.183 29.466 10.769 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -41.427 27.960 11.950 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -40.504 27.485 10.538 1.00 0.00 H new ATOM 8 N SER A 2 -38.756 26.320 11.843 1.00 0.00 N ATOM 9 CA SER A 2 -37.757 25.577 12.603 1.00 0.00 C ATOM 10 C SER A 2 -38.396 24.868 13.793 1.00 0.00 C ATOM 11 O SER A 2 -39.576 25.062 14.084 1.00 0.00 O ATOM 12 CB SER A 2 -36.651 26.517 13.088 1.00 0.00 C ATOM 13 OG SER A 2 -36.043 26.022 14.268 1.00 0.00 O ATOM 0 H SER A 2 -38.885 25.995 10.885 1.00 0.00 H new ATOM 0 HA SER A 2 -37.322 24.825 11.945 1.00 0.00 H new ATOM 0 HB2 SER A 2 -35.898 26.631 12.308 1.00 0.00 H new ATOM 0 HB3 SER A 2 -37.067 27.507 13.277 1.00 0.00 H new ATOM 0 HG SER A 2 -35.339 26.639 14.557 1.00 0.00 H new ATOM 18 N SER A 3 -37.607 24.045 14.476 1.00 0.00 N ATOM 19 CA SER A 3 -38.096 23.302 15.632 1.00 0.00 C ATOM 20 C SER A 3 -37.131 23.431 16.807 1.00 0.00 C ATOM 21 O SER A 3 -35.937 23.661 16.622 1.00 0.00 O ATOM 22 CB SER A 3 -38.287 21.828 15.274 1.00 0.00 C ATOM 23 OG SER A 3 -39.614 21.405 15.541 1.00 0.00 O ATOM 0 H SER A 3 -36.627 23.876 14.249 1.00 0.00 H new ATOM 0 HA SER A 3 -39.057 23.724 15.925 1.00 0.00 H new ATOM 0 HB2 SER A 3 -38.058 21.674 14.219 1.00 0.00 H new ATOM 0 HB3 SER A 3 -37.586 21.218 15.844 1.00 0.00 H new ATOM 0 HG SER A 3 -39.710 20.460 15.302 1.00 0.00 H new ATOM 28 N GLY A 4 -37.660 23.281 18.018 1.00 0.00 N ATOM 29 CA GLY A 4 -36.834 23.384 19.206 1.00 0.00 C ATOM 30 C GLY A 4 -36.584 22.037 19.857 1.00 0.00 C ATOM 31 O GLY A 4 -35.936 21.956 20.901 1.00 0.00 O ATOM 0 H GLY A 4 -38.646 23.090 18.197 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -35.879 23.840 18.943 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -37.317 24.047 19.924 1.00 0.00 H new ATOM 35 N SER A 5 -37.103 20.979 19.243 1.00 0.00 N ATOM 36 CA SER A 5 -36.938 19.631 19.773 1.00 0.00 C ATOM 37 C SER A 5 -35.639 19.006 19.274 1.00 0.00 C ATOM 38 O SER A 5 -34.868 19.641 18.554 1.00 0.00 O ATOM 39 CB SER A 5 -38.126 18.754 19.371 1.00 0.00 C ATOM 40 OG SER A 5 -38.921 19.393 18.388 1.00 0.00 O ATOM 0 H SER A 5 -37.641 21.029 18.378 1.00 0.00 H new ATOM 0 HA SER A 5 -36.895 19.697 20.860 1.00 0.00 H new ATOM 0 HB2 SER A 5 -37.765 17.800 18.987 1.00 0.00 H new ATOM 0 HB3 SER A 5 -38.734 18.535 20.249 1.00 0.00 H new ATOM 0 HG SER A 5 -39.672 18.812 18.147 1.00 0.00 H new ATOM 45 N SER A 6 -35.403 17.757 19.662 1.00 0.00 N ATOM 46 CA SER A 6 -34.195 17.046 19.258 1.00 0.00 C ATOM 47 C SER A 6 -34.345 15.546 19.490 1.00 0.00 C ATOM 48 O SER A 6 -35.047 15.114 20.403 1.00 0.00 O ATOM 49 CB SER A 6 -32.985 17.574 20.030 1.00 0.00 C ATOM 50 OG SER A 6 -31.882 17.786 19.166 1.00 0.00 O ATOM 0 H SER A 6 -36.032 17.216 20.256 1.00 0.00 H new ATOM 0 HA SER A 6 -34.041 17.218 18.193 1.00 0.00 H new ATOM 0 HB2 SER A 6 -33.246 18.508 20.527 1.00 0.00 H new ATOM 0 HB3 SER A 6 -32.709 16.864 20.810 1.00 0.00 H new ATOM 0 HG SER A 6 -31.122 18.125 19.683 1.00 0.00 H new ATOM 55 N GLY A 7 -33.680 14.754 18.653 1.00 0.00 N ATOM 56 CA GLY A 7 -33.751 13.311 18.783 1.00 0.00 C ATOM 57 C GLY A 7 -33.127 12.591 17.604 1.00 0.00 C ATOM 58 O GLY A 7 -31.917 12.665 17.392 1.00 0.00 O ATOM 0 H GLY A 7 -33.094 15.087 17.888 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -33.246 13.007 19.699 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -34.794 13.009 18.879 1.00 0.00 H new ATOM 62 N PHE A 8 -33.954 11.892 16.835 1.00 0.00 N ATOM 63 CA PHE A 8 -33.477 11.153 15.672 1.00 0.00 C ATOM 64 C PHE A 8 -32.331 11.896 14.989 1.00 0.00 C ATOM 65 O PHE A 8 -32.554 12.829 14.217 1.00 0.00 O ATOM 66 CB PHE A 8 -34.618 10.929 14.679 1.00 0.00 C ATOM 67 CG PHE A 8 -34.594 9.573 14.033 1.00 0.00 C ATOM 68 CD1 PHE A 8 -34.861 8.433 14.773 1.00 0.00 C ATOM 69 CD2 PHE A 8 -34.305 9.438 12.684 1.00 0.00 C ATOM 70 CE1 PHE A 8 -34.839 7.184 14.183 1.00 0.00 C ATOM 71 CE2 PHE A 8 -34.283 8.192 12.087 1.00 0.00 C ATOM 72 CZ PHE A 8 -34.549 7.063 12.838 1.00 0.00 C ATOM 0 H PHE A 8 -34.959 11.821 16.996 1.00 0.00 H new ATOM 0 HA PHE A 8 -33.108 10.186 16.014 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -35.569 11.060 15.195 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -34.569 11.693 13.903 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -35.089 8.522 15.825 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -34.095 10.317 12.093 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -35.048 6.304 14.773 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -34.058 8.101 11.035 1.00 0.00 H new ATOM 0 HZ PHE A 8 -34.530 6.088 12.374 1.00 0.00 H new ATOM 81 N VAL A 9 -31.105 11.475 15.279 1.00 0.00 N ATOM 82 CA VAL A 9 -29.924 12.099 14.693 1.00 0.00 C ATOM 83 C VAL A 9 -29.473 11.353 13.442 1.00 0.00 C ATOM 84 O VAL A 9 -29.131 10.172 13.499 1.00 0.00 O ATOM 85 CB VAL A 9 -28.758 12.146 15.698 1.00 0.00 C ATOM 86 CG1 VAL A 9 -28.311 10.740 16.066 1.00 0.00 C ATOM 87 CG2 VAL A 9 -27.599 12.952 15.131 1.00 0.00 C ATOM 0 H VAL A 9 -30.903 10.705 15.916 1.00 0.00 H new ATOM 0 HA VAL A 9 -30.203 13.118 14.424 1.00 0.00 H new ATOM 0 HB VAL A 9 -29.104 12.639 16.606 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -27.487 10.795 16.777 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -29.144 10.200 16.517 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -27.982 10.216 15.168 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -26.784 12.975 15.854 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -27.252 12.489 14.207 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -27.930 13.970 14.925 1.00 0.00 H new ATOM 97 N LYS A 10 -29.471 12.052 12.312 1.00 0.00 N ATOM 98 CA LYS A 10 -29.060 11.459 11.046 1.00 0.00 C ATOM 99 C LYS A 10 -27.566 11.657 10.812 1.00 0.00 C ATOM 100 O LYS A 10 -27.003 12.695 11.161 1.00 0.00 O ATOM 101 CB LYS A 10 -29.853 12.072 9.890 1.00 0.00 C ATOM 102 CG LYS A 10 -30.769 11.084 9.190 1.00 0.00 C ATOM 103 CD LYS A 10 -30.744 11.272 7.682 1.00 0.00 C ATOM 104 CE LYS A 10 -32.054 10.834 7.044 1.00 0.00 C ATOM 105 NZ LYS A 10 -32.027 10.989 5.562 1.00 0.00 N ATOM 0 H LYS A 10 -29.750 13.031 12.248 1.00 0.00 H new ATOM 0 HA LYS A 10 -29.265 10.389 11.092 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -30.449 12.902 10.269 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -29.156 12.487 9.162 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -30.464 10.067 9.436 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -31.788 11.209 9.556 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -30.557 12.320 7.448 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -29.921 10.698 7.256 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -32.251 9.792 7.297 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -32.874 11.423 7.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -32.937 10.680 5.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -31.864 11.987 5.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -31.261 10.408 5.166 1.00 0.00 H new ATOM 115 N THR A 11 -26.925 10.654 10.218 1.00 0.00 N ATOM 116 CA THR A 11 -25.496 10.719 9.938 1.00 0.00 C ATOM 117 C THR A 11 -25.215 10.468 8.460 1.00 0.00 C ATOM 118 O THR A 11 -25.730 9.518 7.872 1.00 0.00 O ATOM 119 CB THR A 11 -24.712 9.695 10.780 1.00 0.00 C ATOM 120 OG1 THR A 11 -25.496 9.284 11.905 1.00 0.00 O ATOM 121 CG2 THR A 11 -23.395 10.286 11.261 1.00 0.00 C ATOM 0 H THR A 11 -27.374 9.787 9.922 1.00 0.00 H new ATOM 0 HA THR A 11 -25.166 11.724 10.203 1.00 0.00 H new ATOM 0 HB THR A 11 -24.496 8.830 10.153 1.00 0.00 H new ATOM 0 HG1 THR A 11 -24.992 8.632 12.435 1.00 0.00 H new ATOM 0 HG21 THR A 11 -22.858 9.545 11.854 1.00 0.00 H new ATOM 0 HG22 THR A 11 -22.789 10.571 10.401 1.00 0.00 H new ATOM 0 HG23 THR A 11 -23.593 11.166 11.873 1.00 0.00 H new ATOM 129 N VAL A 12 -24.392 11.327 7.866 1.00 0.00 N ATOM 130 CA VAL A 12 -24.040 11.197 6.457 1.00 0.00 C ATOM 131 C VAL A 12 -22.527 11.151 6.271 1.00 0.00 C ATOM 132 O VAL A 12 -21.826 12.118 6.565 1.00 0.00 O ATOM 133 CB VAL A 12 -24.612 12.361 5.626 1.00 0.00 C ATOM 134 CG1 VAL A 12 -24.186 13.697 6.213 1.00 0.00 C ATOM 135 CG2 VAL A 12 -24.175 12.242 4.174 1.00 0.00 C ATOM 0 H VAL A 12 -23.957 12.120 8.338 1.00 0.00 H new ATOM 0 HA VAL A 12 -24.476 10.261 6.107 1.00 0.00 H new ATOM 0 HB VAL A 12 -25.700 12.309 5.660 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -24.600 14.507 5.612 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -24.554 13.779 7.236 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -23.098 13.764 6.213 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -24.588 13.072 3.601 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -23.087 12.268 4.118 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -24.537 11.300 3.761 1.00 0.00 H new ATOM 145 N GLU A 13 -22.032 10.018 5.780 1.00 0.00 N ATOM 146 CA GLU A 13 -20.600 9.846 5.556 1.00 0.00 C ATOM 147 C GLU A 13 -20.244 10.113 4.096 1.00 0.00 C ATOM 148 O GLU A 13 -20.890 9.598 3.184 1.00 0.00 O ATOM 149 CB GLU A 13 -20.167 8.432 5.948 1.00 0.00 C ATOM 150 CG GLU A 13 -19.728 8.311 7.397 1.00 0.00 C ATOM 151 CD GLU A 13 -19.871 6.900 7.935 1.00 0.00 C ATOM 152 OE1 GLU A 13 -19.449 5.954 7.236 1.00 0.00 O ATOM 153 OE2 GLU A 13 -20.405 6.741 9.051 1.00 0.00 O ATOM 0 H GLU A 13 -22.599 9.208 5.530 1.00 0.00 H new ATOM 0 HA GLU A 13 -20.070 10.566 6.180 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -20.994 7.745 5.769 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -19.347 8.119 5.301 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -18.688 8.626 7.485 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -20.320 8.991 8.010 1.00 0.00 H new ATOM 158 N ASP A 14 -19.211 10.922 3.884 1.00 0.00 N ATOM 159 CA ASP A 14 -18.767 11.258 2.537 1.00 0.00 C ATOM 160 C ASP A 14 -17.314 10.842 2.324 1.00 0.00 C ATOM 161 O ASP A 14 -16.421 11.275 3.053 1.00 0.00 O ATOM 162 CB ASP A 14 -18.923 12.758 2.284 1.00 0.00 C ATOM 163 CG ASP A 14 -20.211 13.092 1.558 1.00 0.00 C ATOM 164 OD1 ASP A 14 -20.955 12.152 1.209 1.00 0.00 O ATOM 165 OD2 ASP A 14 -20.476 14.293 1.339 1.00 0.00 O ATOM 0 H ASP A 14 -18.666 11.357 4.628 1.00 0.00 H new ATOM 0 HA ASP A 14 -19.390 10.712 1.829 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -18.898 13.289 3.236 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -18.076 13.115 1.698 1.00 0.00 H new ATOM 169 N LYS A 15 -17.086 10.000 1.322 1.00 0.00 N ATOM 170 CA LYS A 15 -15.742 9.525 1.012 1.00 0.00 C ATOM 171 C LYS A 15 -15.183 8.687 2.158 1.00 0.00 C ATOM 172 O LYS A 15 -15.758 8.645 3.247 1.00 0.00 O ATOM 173 CB LYS A 15 -14.813 10.709 0.731 1.00 0.00 C ATOM 174 CG LYS A 15 -15.466 11.815 -0.078 1.00 0.00 C ATOM 175 CD LYS A 15 -15.387 13.151 0.639 1.00 0.00 C ATOM 176 CE LYS A 15 -14.107 13.896 0.291 1.00 0.00 C ATOM 177 NZ LYS A 15 -14.170 14.502 -1.069 1.00 0.00 N ATOM 0 H LYS A 15 -17.815 9.632 0.710 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.801 8.898 0.122 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.465 11.120 1.679 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -13.933 10.351 0.197 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -14.978 11.893 -1.050 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -16.510 11.563 -0.265 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -16.249 13.761 0.370 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -15.434 12.990 1.716 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -13.930 14.678 1.029 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -13.262 13.210 0.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.340 15.111 -1.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -14.177 13.748 -1.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -15.037 15.070 -1.156 1.00 0.00 H new ATOM 187 N TYR A 16 -14.061 8.024 1.908 1.00 0.00 N ATOM 188 CA TYR A 16 -13.425 7.186 2.918 1.00 0.00 C ATOM 189 C TYR A 16 -12.408 7.986 3.727 1.00 0.00 C ATOM 190 O TYR A 16 -12.075 9.121 3.382 1.00 0.00 O ATOM 191 CB TYR A 16 -12.741 5.988 2.260 1.00 0.00 C ATOM 192 CG TYR A 16 -13.648 5.200 1.343 1.00 0.00 C ATOM 193 CD1 TYR A 16 -13.833 5.582 0.019 1.00 0.00 C ATOM 194 CD2 TYR A 16 -14.321 4.073 1.799 1.00 0.00 C ATOM 195 CE1 TYR A 16 -14.662 4.866 -0.822 1.00 0.00 C ATOM 196 CE2 TYR A 16 -15.152 3.350 0.964 1.00 0.00 C ATOM 197 CZ TYR A 16 -15.319 3.751 -0.345 1.00 0.00 C ATOM 198 OH TYR A 16 -16.145 3.034 -1.180 1.00 0.00 O ATOM 0 H TYR A 16 -13.572 8.050 1.013 1.00 0.00 H new ATOM 0 HA TYR A 16 -14.199 6.826 3.595 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.880 6.339 1.691 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -12.360 5.326 3.038 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -13.319 6.454 -0.358 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -14.193 3.757 2.824 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.795 5.177 -1.848 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -15.667 2.476 1.334 1.00 0.00 H new ATOM 0 HH TYR A 16 -16.530 2.278 -0.689 1.00 0.00 H new ATOM 207 N LYS A 17 -11.918 7.386 4.806 1.00 0.00 N ATOM 208 CA LYS A 17 -10.938 8.039 5.665 1.00 0.00 C ATOM 209 C LYS A 17 -10.037 7.010 6.342 1.00 0.00 C ATOM 210 O LYS A 17 -10.495 5.946 6.758 1.00 0.00 O ATOM 211 CB LYS A 17 -11.642 8.891 6.724 1.00 0.00 C ATOM 212 CG LYS A 17 -10.795 9.152 7.957 1.00 0.00 C ATOM 213 CD LYS A 17 -11.303 8.372 9.158 1.00 0.00 C ATOM 214 CE LYS A 17 -12.237 9.214 10.015 1.00 0.00 C ATOM 215 NZ LYS A 17 -13.549 8.543 10.229 1.00 0.00 N ATOM 0 H LYS A 17 -12.184 6.448 5.107 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.319 8.685 5.042 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -11.926 9.845 6.280 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.563 8.393 7.025 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.760 8.876 7.754 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.802 10.218 8.185 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.826 7.478 8.818 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.458 8.037 9.760 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.768 9.410 10.979 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.397 10.180 9.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.157 9.148 10.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.009 8.379 9.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.399 7.633 10.709 1.00 0.00 H new ATOM 225 N CYS A 18 -8.753 7.336 6.452 1.00 0.00 N ATOM 226 CA CYS A 18 -7.787 6.441 7.079 1.00 0.00 C ATOM 227 C CYS A 18 -8.123 6.226 8.553 1.00 0.00 C ATOM 228 O CYS A 18 -8.523 7.158 9.250 1.00 0.00 O ATOM 229 CB CYS A 18 -6.373 7.008 6.944 1.00 0.00 C ATOM 230 SG CYS A 18 -5.118 6.113 7.915 1.00 0.00 S ATOM 0 H CYS A 18 -8.357 8.214 6.115 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.835 5.479 6.569 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.085 6.990 5.893 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.381 8.053 7.255 1.00 0.00 H new ATOM 234 N GLU A 19 -7.957 4.992 9.017 1.00 0.00 N ATOM 235 CA GLU A 19 -8.243 4.655 10.408 1.00 0.00 C ATOM 236 C GLU A 19 -7.039 4.954 11.297 1.00 0.00 C ATOM 237 O GLU A 19 -6.857 4.331 12.344 1.00 0.00 O ATOM 238 CB GLU A 19 -8.627 3.179 10.529 1.00 0.00 C ATOM 239 CG GLU A 19 -10.126 2.943 10.580 1.00 0.00 C ATOM 240 CD GLU A 19 -10.839 3.910 11.503 1.00 0.00 C ATOM 241 OE1 GLU A 19 -10.736 3.740 12.737 1.00 0.00 O ATOM 242 OE2 GLU A 19 -11.499 4.841 10.994 1.00 0.00 O ATOM 0 H GLU A 19 -7.627 4.210 8.452 1.00 0.00 H new ATOM 0 HA GLU A 19 -9.080 5.269 10.741 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.210 2.633 9.682 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.172 2.766 11.429 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.539 3.035 9.575 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.318 1.922 10.911 1.00 0.00 H new ATOM 247 N LYS A 20 -6.221 5.912 10.875 1.00 0.00 N ATOM 248 CA LYS A 20 -5.036 6.296 11.632 1.00 0.00 C ATOM 249 C LYS A 20 -4.921 7.813 11.729 1.00 0.00 C ATOM 250 O LYS A 20 -4.971 8.382 12.820 1.00 0.00 O ATOM 251 CB LYS A 20 -3.778 5.719 10.978 1.00 0.00 C ATOM 252 CG LYS A 20 -2.958 4.840 11.906 1.00 0.00 C ATOM 253 CD LYS A 20 -2.036 3.916 11.129 1.00 0.00 C ATOM 254 CE LYS A 20 -1.355 2.911 12.045 1.00 0.00 C ATOM 255 NZ LYS A 20 -1.358 3.361 13.464 1.00 0.00 N ATOM 0 H LYS A 20 -6.357 6.437 10.011 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.132 5.891 12.639 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.068 5.138 10.103 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.154 6.540 10.623 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.368 5.467 12.574 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.626 4.247 12.531 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.608 3.386 10.367 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.281 4.506 10.609 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.861 1.949 11.968 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.328 2.757 11.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.510 2.998 13.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.357 4.400 13.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.208 2.999 13.941 1.00 0.00 H new ATOM 265 N CYS A 21 -4.766 8.465 10.581 1.00 0.00 N ATOM 266 CA CYS A 21 -4.644 9.917 10.536 1.00 0.00 C ATOM 267 C CYS A 21 -5.970 10.562 10.140 1.00 0.00 C ATOM 268 O CYS A 21 -6.059 11.782 9.994 1.00 0.00 O ATOM 269 CB CYS A 21 -3.549 10.328 9.549 1.00 0.00 C ATOM 270 SG CYS A 21 -3.703 9.558 7.906 1.00 0.00 S ATOM 0 H CYS A 21 -4.722 8.010 9.669 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.374 10.265 11.533 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.567 11.412 9.434 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.578 10.068 9.971 1.00 0.00 H new ATOM 274 N HIS A 22 -6.996 9.736 9.969 1.00 0.00 N ATOM 275 CA HIS A 22 -8.317 10.225 9.592 1.00 0.00 C ATOM 276 C HIS A 22 -8.265 10.949 8.249 1.00 0.00 C ATOM 277 O HIS A 22 -9.105 11.801 7.959 1.00 0.00 O ATOM 278 CB HIS A 22 -8.864 11.161 10.668 1.00 0.00 C ATOM 279 CG HIS A 22 -8.041 11.181 11.919 1.00 0.00 C ATOM 280 ND1 HIS A 22 -7.603 12.346 12.514 1.00 0.00 N ATOM 281 CD2 HIS A 22 -7.577 10.170 12.690 1.00 0.00 C ATOM 282 CE1 HIS A 22 -6.905 12.051 13.595 1.00 0.00 C ATOM 283 NE2 HIS A 22 -6.874 10.737 13.725 1.00 0.00 N ATOM 0 H HIS A 22 -6.938 8.724 10.085 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.982 9.366 9.497 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.921 12.172 10.264 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.881 10.860 10.917 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.731 9.114 12.523 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.439 12.763 14.260 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.404 10.226 14.473 1.00 0.00 H new ATOM 290 N LEU A 23 -7.272 10.605 7.436 1.00 0.00 N ATOM 291 CA LEU A 23 -7.110 11.222 6.123 1.00 0.00 C ATOM 292 C LEU A 23 -8.230 10.798 5.179 1.00 0.00 C ATOM 293 O LEU A 23 -8.354 9.622 4.835 1.00 0.00 O ATOM 294 CB LEU A 23 -5.754 10.846 5.526 1.00 0.00 C ATOM 295 CG LEU A 23 -4.620 11.848 5.752 1.00 0.00 C ATOM 296 CD1 LEU A 23 -4.480 12.775 4.553 1.00 0.00 C ATOM 297 CD2 LEU A 23 -4.862 12.650 7.022 1.00 0.00 C ATOM 0 H LEU A 23 -6.567 9.903 7.662 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.158 12.304 6.249 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.451 9.885 5.941 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.879 10.705 4.452 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.689 11.293 5.868 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.669 13.481 4.732 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.260 12.187 3.662 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.411 13.322 4.405 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.046 13.357 7.167 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.802 13.194 6.935 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.912 11.974 7.875 1.00 0.00 H new ATOM 308 N VAL A 24 -9.043 11.763 4.761 1.00 0.00 N ATOM 309 CA VAL A 24 -10.151 11.490 3.854 1.00 0.00 C ATOM 310 C VAL A 24 -9.645 11.144 2.458 1.00 0.00 C ATOM 311 O VAL A 24 -8.988 11.955 1.804 1.00 0.00 O ATOM 312 CB VAL A 24 -11.107 12.694 3.757 1.00 0.00 C ATOM 313 CG1 VAL A 24 -12.173 12.445 2.702 1.00 0.00 C ATOM 314 CG2 VAL A 24 -11.740 12.981 5.110 1.00 0.00 C ATOM 0 H VAL A 24 -8.955 12.741 5.036 1.00 0.00 H new ATOM 0 HA VAL A 24 -10.693 10.637 4.264 1.00 0.00 H new ATOM 0 HB VAL A 24 -10.532 13.570 3.458 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -12.839 13.306 2.648 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -11.697 12.292 1.733 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -12.748 11.558 2.968 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -12.412 13.835 5.023 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -12.302 12.108 5.441 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -10.959 13.206 5.836 1.00 0.00 H new ATOM 324 N LEU A 25 -9.955 9.933 2.006 1.00 0.00 N ATOM 325 CA LEU A 25 -9.533 9.478 0.686 1.00 0.00 C ATOM 326 C LEU A 25 -10.720 8.946 -0.113 1.00 0.00 C ATOM 327 O LEU A 25 -11.794 8.707 0.439 1.00 0.00 O ATOM 328 CB LEU A 25 -8.464 8.391 0.818 1.00 0.00 C ATOM 329 CG LEU A 25 -8.112 7.967 2.244 1.00 0.00 C ATOM 330 CD1 LEU A 25 -7.744 6.491 2.286 1.00 0.00 C ATOM 331 CD2 LEU A 25 -6.972 8.816 2.786 1.00 0.00 C ATOM 0 H LEU A 25 -10.497 9.249 2.534 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.113 10.330 0.152 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.800 7.510 0.271 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.555 8.742 0.330 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.987 8.122 2.875 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.496 6.207 3.309 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.588 5.896 1.938 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.884 6.312 1.641 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.735 8.501 3.802 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.093 8.692 2.153 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.270 9.864 2.792 1.00 0.00 H new ATOM 342 N CYS A 26 -10.516 8.760 -1.412 1.00 0.00 N ATOM 343 CA CYS A 26 -11.566 8.255 -2.286 1.00 0.00 C ATOM 344 C CYS A 26 -11.405 6.756 -2.522 1.00 0.00 C ATOM 345 O CYS A 26 -12.389 6.025 -2.631 1.00 0.00 O ATOM 346 CB CYS A 26 -11.547 8.997 -3.624 1.00 0.00 C ATOM 347 SG CYS A 26 -10.768 10.643 -3.551 1.00 0.00 S ATOM 0 H CYS A 26 -9.632 8.952 -1.883 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.524 8.427 -1.796 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.018 8.389 -4.357 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -12.571 9.107 -3.981 1.00 0.00 H new ATOM 0 HG CYS A 26 -10.798 11.190 -4.730 1.00 0.00 H new ATOM 351 N SER A 27 -10.156 6.306 -2.597 1.00 0.00 N ATOM 352 CA SER A 27 -9.865 4.895 -2.822 1.00 0.00 C ATOM 353 C SER A 27 -8.854 4.379 -1.801 1.00 0.00 C ATOM 354 O SER A 27 -7.663 4.249 -2.082 1.00 0.00 O ATOM 355 CB SER A 27 -9.330 4.683 -4.239 1.00 0.00 C ATOM 356 OG SER A 27 -8.693 3.423 -4.361 1.00 0.00 O ATOM 0 H SER A 27 -9.330 6.898 -2.505 1.00 0.00 H new ATOM 0 HA SER A 27 -10.792 4.334 -2.704 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.150 4.750 -4.954 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.625 5.476 -4.487 1.00 0.00 H new ATOM 0 HG SER A 27 -7.938 3.376 -3.738 1.00 0.00 H new ATOM 361 N PRO A 28 -9.341 4.079 -0.589 1.00 0.00 N ATOM 362 CA PRO A 28 -8.498 3.574 0.499 1.00 0.00 C ATOM 363 C PRO A 28 -8.005 2.154 0.237 1.00 0.00 C ATOM 364 O PRO A 28 -8.059 1.664 -0.891 1.00 0.00 O ATOM 365 CB PRO A 28 -9.430 3.601 1.713 1.00 0.00 C ATOM 366 CG PRO A 28 -10.801 3.499 1.139 1.00 0.00 C ATOM 367 CD PRO A 28 -10.750 4.211 -0.184 1.00 0.00 C ATOM 0 HA PRO A 28 -7.595 4.171 0.626 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -9.222 2.773 2.391 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -9.308 4.520 2.286 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -11.094 2.457 1.010 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -11.536 3.957 1.801 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -11.422 3.755 -0.912 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -11.045 5.256 -0.089 1.00 0.00 H new ATOM 372 N LYS A 29 -7.525 1.497 1.288 1.00 0.00 N ATOM 373 CA LYS A 29 -7.023 0.132 1.174 1.00 0.00 C ATOM 374 C LYS A 29 -7.514 -0.727 2.335 1.00 0.00 C ATOM 375 O LYS A 29 -6.845 -0.835 3.362 1.00 0.00 O ATOM 376 CB LYS A 29 -5.494 0.131 1.134 1.00 0.00 C ATOM 377 CG LYS A 29 -4.890 1.504 0.896 1.00 0.00 C ATOM 378 CD LYS A 29 -5.112 1.970 -0.533 1.00 0.00 C ATOM 379 CE LYS A 29 -3.793 2.241 -1.243 1.00 0.00 C ATOM 380 NZ LYS A 29 -3.987 2.477 -2.700 1.00 0.00 N ATOM 0 H LYS A 29 -7.473 1.888 2.229 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.404 -0.293 0.245 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.115 -0.265 2.076 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.160 -0.545 0.347 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.332 2.222 1.587 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.821 1.474 1.108 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -5.672 1.212 -1.081 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.718 2.876 -0.531 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.311 3.110 -0.795 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.122 1.394 -1.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.066 2.658 -3.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.424 1.638 -3.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -4.607 3.300 -2.839 1.00 0.00 H new ATOM 390 N GLN A 30 -8.682 -1.336 2.162 1.00 0.00 N ATOM 391 CA GLN A 30 -9.260 -2.186 3.197 1.00 0.00 C ATOM 392 C GLN A 30 -8.227 -3.175 3.728 1.00 0.00 C ATOM 393 O GLN A 30 -7.092 -3.219 3.253 1.00 0.00 O ATOM 394 CB GLN A 30 -10.471 -2.942 2.647 1.00 0.00 C ATOM 395 CG GLN A 30 -11.773 -2.598 3.353 1.00 0.00 C ATOM 396 CD GLN A 30 -12.986 -3.185 2.657 1.00 0.00 C ATOM 397 OE1 GLN A 30 -13.494 -2.622 1.688 1.00 0.00 O ATOM 398 NE2 GLN A 30 -13.457 -4.325 3.151 1.00 0.00 N ATOM 0 H GLN A 30 -9.247 -1.257 1.316 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.582 -1.547 4.020 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -10.574 -2.723 1.584 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -10.291 -4.013 2.735 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.734 -2.965 4.379 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -11.878 -1.514 3.406 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -13.004 -4.757 3.956 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -14.271 -4.768 2.725 1.00 0.00 H new ATOM 405 N THR A 31 -8.628 -3.967 4.717 1.00 0.00 N ATOM 406 CA THR A 31 -7.738 -4.954 5.315 1.00 0.00 C ATOM 407 C THR A 31 -8.445 -6.292 5.499 1.00 0.00 C ATOM 408 O THR A 31 -7.942 -7.180 6.187 1.00 0.00 O ATOM 409 CB THR A 31 -7.204 -4.476 6.678 1.00 0.00 C ATOM 410 OG1 THR A 31 -8.167 -4.745 7.703 1.00 0.00 O ATOM 411 CG2 THR A 31 -6.892 -2.987 6.646 1.00 0.00 C ATOM 0 H THR A 31 -9.564 -3.944 5.121 1.00 0.00 H new ATOM 0 HA THR A 31 -6.900 -5.081 4.629 1.00 0.00 H new ATOM 0 HB THR A 31 -6.284 -5.019 6.893 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.718 -3.948 7.852 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.516 -2.673 7.620 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.137 -2.790 5.885 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.799 -2.430 6.410 1.00 0.00 H new ATOM 419 N GLU A 32 -9.614 -6.429 4.882 1.00 0.00 N ATOM 420 CA GLU A 32 -10.390 -7.660 4.979 1.00 0.00 C ATOM 421 C GLU A 32 -11.232 -7.673 6.252 1.00 0.00 C ATOM 422 O GLU A 32 -11.931 -8.645 6.538 1.00 0.00 O ATOM 423 CB GLU A 32 -9.462 -8.876 4.956 1.00 0.00 C ATOM 424 CG GLU A 32 -9.978 -10.018 4.096 1.00 0.00 C ATOM 425 CD GLU A 32 -9.697 -11.378 4.703 1.00 0.00 C ATOM 426 OE1 GLU A 32 -10.358 -11.729 5.703 1.00 0.00 O ATOM 427 OE2 GLU A 32 -8.817 -12.093 4.179 1.00 0.00 O ATOM 0 H GLU A 32 -10.045 -5.703 4.310 1.00 0.00 H new ATOM 0 HA GLU A 32 -11.060 -7.706 4.120 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -8.483 -8.569 4.588 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -9.321 -9.235 5.976 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -11.052 -9.903 3.953 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -9.517 -9.962 3.110 1.00 0.00 H new ATOM 432 N CYS A 33 -11.159 -6.586 7.013 1.00 0.00 N ATOM 433 CA CYS A 33 -11.913 -6.471 8.256 1.00 0.00 C ATOM 434 C CYS A 33 -12.990 -5.396 8.141 1.00 0.00 C ATOM 435 O CYS A 33 -14.012 -5.451 8.825 1.00 0.00 O ATOM 436 CB CYS A 33 -10.973 -6.144 9.418 1.00 0.00 C ATOM 437 SG CYS A 33 -10.397 -4.417 9.446 1.00 0.00 S ATOM 0 H CYS A 33 -10.585 -5.772 6.791 1.00 0.00 H new ATOM 0 HA CYS A 33 -12.398 -7.428 8.448 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -11.484 -6.360 10.356 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -10.107 -6.804 9.367 1.00 0.00 H new ATOM 441 N GLY A 34 -12.753 -4.419 7.272 1.00 0.00 N ATOM 442 CA GLY A 34 -13.712 -3.346 7.082 1.00 0.00 C ATOM 443 C GLY A 34 -13.068 -1.975 7.156 1.00 0.00 C ATOM 444 O GLY A 34 -13.347 -1.105 6.328 1.00 0.00 O ATOM 0 H GLY A 34 -11.914 -4.351 6.696 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -14.198 -3.464 6.114 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.491 -3.420 7.841 1.00 0.00 H new ATOM 448 N HIS A 35 -12.207 -1.779 8.149 1.00 0.00 N ATOM 449 CA HIS A 35 -11.524 -0.503 8.328 1.00 0.00 C ATOM 450 C HIS A 35 -10.685 -0.159 7.100 1.00 0.00 C ATOM 451 O HIS A 35 -10.410 -1.020 6.264 1.00 0.00 O ATOM 452 CB HIS A 35 -10.635 -0.547 9.571 1.00 0.00 C ATOM 453 CG HIS A 35 -11.394 -0.771 10.842 1.00 0.00 C ATOM 454 ND1 HIS A 35 -11.514 -2.008 11.440 1.00 0.00 N ATOM 455 CD2 HIS A 35 -12.073 0.094 11.632 1.00 0.00 C ATOM 456 CE1 HIS A 35 -12.236 -1.896 12.540 1.00 0.00 C ATOM 457 NE2 HIS A 35 -12.587 -0.630 12.681 1.00 0.00 N ATOM 0 H HIS A 35 -11.966 -2.487 8.842 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.280 0.271 8.458 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.898 -1.341 9.453 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -10.084 0.390 9.647 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -12.189 1.155 11.468 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.495 -2.702 13.210 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -13.148 -0.252 13.444 1.00 0.00 H new ATOM 464 N ARG A 36 -10.282 1.104 6.999 1.00 0.00 N ATOM 465 CA ARG A 36 -9.477 1.560 5.874 1.00 0.00 C ATOM 466 C ARG A 36 -8.296 2.400 6.354 1.00 0.00 C ATOM 467 O ARG A 36 -8.278 2.869 7.493 1.00 0.00 O ATOM 468 CB ARG A 36 -10.334 2.376 4.904 1.00 0.00 C ATOM 469 CG ARG A 36 -11.197 1.523 3.989 1.00 0.00 C ATOM 470 CD ARG A 36 -12.519 2.207 3.672 1.00 0.00 C ATOM 471 NE ARG A 36 -13.663 1.344 3.953 1.00 0.00 N ATOM 472 CZ ARG A 36 -14.209 1.218 5.158 1.00 0.00 C ATOM 473 NH1 ARG A 36 -13.718 1.895 6.187 1.00 0.00 N ATOM 474 NH2 ARG A 36 -15.249 0.414 5.335 1.00 0.00 N ATOM 0 H ARG A 36 -10.500 1.829 7.683 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.090 0.681 5.358 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.977 3.046 5.475 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.682 3.002 4.295 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.659 1.322 3.063 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.389 0.560 4.462 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.603 3.122 4.258 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.534 2.498 2.622 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.065 0.809 3.183 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -12.919 2.515 6.055 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -14.140 1.796 7.111 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -15.630 -0.108 4.546 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -15.668 0.318 6.260 1.00 0.00 H new ATOM 485 N PHE A 37 -7.313 2.583 5.480 1.00 0.00 N ATOM 486 CA PHE A 37 -6.128 3.364 5.815 1.00 0.00 C ATOM 487 C PHE A 37 -5.596 4.101 4.590 1.00 0.00 C ATOM 488 O PHE A 37 -6.031 3.852 3.465 1.00 0.00 O ATOM 489 CB PHE A 37 -5.039 2.456 6.391 1.00 0.00 C ATOM 490 CG PHE A 37 -5.292 2.040 7.811 1.00 0.00 C ATOM 491 CD1 PHE A 37 -6.063 0.923 8.093 1.00 0.00 C ATOM 492 CD2 PHE A 37 -4.760 2.765 8.864 1.00 0.00 C ATOM 493 CE1 PHE A 37 -6.298 0.539 9.399 1.00 0.00 C ATOM 494 CE2 PHE A 37 -4.992 2.385 10.173 1.00 0.00 C ATOM 495 CZ PHE A 37 -5.761 1.270 10.441 1.00 0.00 C ATOM 0 H PHE A 37 -7.313 2.201 4.534 1.00 0.00 H new ATOM 0 HA PHE A 37 -6.411 4.102 6.565 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -4.955 1.564 5.770 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -4.081 2.973 6.338 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.485 0.347 7.283 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.157 3.637 8.660 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.901 -0.333 9.605 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.572 2.960 10.985 1.00 0.00 H new ATOM 0 HZ PHE A 37 -5.942 0.970 11.463 1.00 0.00 H new ATOM 504 N CYS A 38 -4.654 5.010 4.816 1.00 0.00 N ATOM 505 CA CYS A 38 -4.063 5.785 3.732 1.00 0.00 C ATOM 506 C CYS A 38 -2.792 5.118 3.215 1.00 0.00 C ATOM 507 O CYS A 38 -2.146 4.354 3.932 1.00 0.00 O ATOM 508 CB CYS A 38 -3.751 7.206 4.204 1.00 0.00 C ATOM 509 SG CYS A 38 -2.364 7.311 5.381 1.00 0.00 S ATOM 0 H CYS A 38 -4.283 5.228 5.741 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.785 5.830 2.917 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.524 7.824 3.335 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.642 7.626 4.670 1.00 0.00 H new ATOM 513 N GLU A 39 -2.440 5.412 1.969 1.00 0.00 N ATOM 514 CA GLU A 39 -1.245 4.840 1.357 1.00 0.00 C ATOM 515 C GLU A 39 -0.107 4.749 2.369 1.00 0.00 C ATOM 516 O GLU A 39 0.548 3.713 2.490 1.00 0.00 O ATOM 517 CB GLU A 39 -0.808 5.680 0.155 1.00 0.00 C ATOM 518 CG GLU A 39 -1.446 5.248 -1.154 1.00 0.00 C ATOM 519 CD GLU A 39 -0.654 5.700 -2.366 1.00 0.00 C ATOM 520 OE1 GLU A 39 -0.429 6.919 -2.508 1.00 0.00 O ATOM 521 OE2 GLU A 39 -0.259 4.832 -3.173 1.00 0.00 O ATOM 0 H GLU A 39 -2.964 6.043 1.362 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.488 3.833 1.017 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.056 6.725 0.343 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.276 5.623 0.057 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.537 4.162 -1.168 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.456 5.653 -1.213 1.00 0.00 H new ATOM 526 N SER A 40 0.124 5.840 3.092 1.00 0.00 N ATOM 527 CA SER A 40 1.186 5.885 4.090 1.00 0.00 C ATOM 528 C SER A 40 0.948 4.849 5.184 1.00 0.00 C ATOM 529 O SER A 40 1.466 3.733 5.123 1.00 0.00 O ATOM 530 CB SER A 40 1.276 7.282 4.707 1.00 0.00 C ATOM 531 OG SER A 40 2.138 8.117 3.954 1.00 0.00 O ATOM 0 H SER A 40 -0.410 6.705 3.005 1.00 0.00 H new ATOM 0 HA SER A 40 2.128 5.653 3.593 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.282 7.727 4.753 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.640 7.208 5.732 1.00 0.00 H new ATOM 0 HG SER A 40 2.177 9.005 4.368 1.00 0.00 H new ATOM 536 N CYS A 41 0.160 5.225 6.185 1.00 0.00 N ATOM 537 CA CYS A 41 -0.149 4.330 7.294 1.00 0.00 C ATOM 538 C CYS A 41 -0.233 2.883 6.818 1.00 0.00 C ATOM 539 O CYS A 41 0.218 1.966 7.503 1.00 0.00 O ATOM 540 CB CYS A 41 -1.466 4.739 7.956 1.00 0.00 C ATOM 541 SG CYS A 41 -1.441 6.403 8.696 1.00 0.00 S ATOM 0 H CYS A 41 -0.277 6.144 6.251 1.00 0.00 H new ATOM 0 HA CYS A 41 0.656 4.407 8.025 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.263 4.695 7.213 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.712 4.012 8.730 1.00 0.00 H new ATOM 545 N MET A 42 -0.815 2.686 5.640 1.00 0.00 N ATOM 546 CA MET A 42 -0.958 1.351 5.072 1.00 0.00 C ATOM 547 C MET A 42 0.405 0.698 4.870 1.00 0.00 C ATOM 548 O MET A 42 0.662 -0.393 5.378 1.00 0.00 O ATOM 549 CB MET A 42 -1.707 1.418 3.738 1.00 0.00 C ATOM 550 CG MET A 42 -1.716 0.101 2.980 1.00 0.00 C ATOM 551 SD MET A 42 -2.587 -1.204 3.868 1.00 0.00 S ATOM 552 CE MET A 42 -3.875 -0.261 4.679 1.00 0.00 C ATOM 0 H MET A 42 -1.195 3.434 5.060 1.00 0.00 H new ATOM 0 HA MET A 42 -1.532 0.745 5.773 1.00 0.00 H new ATOM 0 HB2 MET A 42 -2.735 1.728 3.923 1.00 0.00 H new ATOM 0 HB3 MET A 42 -1.250 2.185 3.112 1.00 0.00 H new ATOM 0 HG2 MET A 42 -2.185 0.249 2.007 1.00 0.00 H new ATOM 0 HG3 MET A 42 -0.689 -0.214 2.794 1.00 0.00 H new ATOM 0 HE1 MET A 42 -4.688 -0.928 4.966 1.00 0.00 H new ATOM 0 HE2 MET A 42 -3.468 0.220 5.569 1.00 0.00 H new ATOM 0 HE3 MET A 42 -4.254 0.500 3.996 1.00 0.00 H new ATOM 560 N ALA A 43 1.276 1.372 4.126 1.00 0.00 N ATOM 561 CA ALA A 43 2.613 0.856 3.859 1.00 0.00 C ATOM 562 C ALA A 43 3.388 0.645 5.156 1.00 0.00 C ATOM 563 O ALA A 43 4.270 -0.210 5.230 1.00 0.00 O ATOM 564 CB ALA A 43 3.370 1.803 2.939 1.00 0.00 C ATOM 0 H ALA A 43 1.080 2.277 3.698 1.00 0.00 H new ATOM 0 HA ALA A 43 2.511 -0.110 3.365 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.367 1.405 2.748 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.832 1.902 1.996 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.454 2.781 3.413 1.00 0.00 H new ATOM 570 N ALA A 44 3.053 1.429 6.176 1.00 0.00 N ATOM 571 CA ALA A 44 3.716 1.326 7.469 1.00 0.00 C ATOM 572 C ALA A 44 3.332 0.034 8.182 1.00 0.00 C ATOM 573 O ALA A 44 4.192 -0.776 8.529 1.00 0.00 O ATOM 574 CB ALA A 44 3.376 2.531 8.334 1.00 0.00 C ATOM 0 H ALA A 44 2.326 2.143 6.131 1.00 0.00 H new ATOM 0 HA ALA A 44 4.792 1.308 7.297 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.878 2.441 9.297 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.708 3.442 7.836 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.298 2.575 8.490 1.00 0.00 H new ATOM 580 N LEU A 45 2.035 -0.153 8.398 1.00 0.00 N ATOM 581 CA LEU A 45 1.535 -1.348 9.071 1.00 0.00 C ATOM 582 C LEU A 45 2.027 -2.611 8.373 1.00 0.00 C ATOM 583 O LEU A 45 2.483 -3.554 9.021 1.00 0.00 O ATOM 584 CB LEU A 45 0.006 -1.334 9.109 1.00 0.00 C ATOM 585 CG LEU A 45 -0.637 -0.153 9.837 1.00 0.00 C ATOM 586 CD1 LEU A 45 -2.136 -0.122 9.584 1.00 0.00 C ATOM 587 CD2 LEU A 45 -0.347 -0.226 11.330 1.00 0.00 C ATOM 0 H LEU A 45 1.310 0.507 8.117 1.00 0.00 H new ATOM 0 HA LEU A 45 1.917 -1.347 10.092 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.363 -1.347 8.083 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.334 -2.255 9.582 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.205 0.769 9.447 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.576 0.725 10.110 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.323 -0.022 8.515 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.585 -1.047 9.946 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.812 0.622 11.833 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.752 -1.154 11.734 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.730 -0.198 11.493 1.00 0.00 H new ATOM 598 N LEU A 46 1.932 -2.623 7.048 1.00 0.00 N ATOM 599 CA LEU A 46 2.370 -3.771 6.261 1.00 0.00 C ATOM 600 C LEU A 46 3.796 -4.172 6.627 1.00 0.00 C ATOM 601 O LEU A 46 4.135 -5.355 6.640 1.00 0.00 O ATOM 602 CB LEU A 46 2.286 -3.451 4.767 1.00 0.00 C ATOM 603 CG LEU A 46 0.881 -3.246 4.202 1.00 0.00 C ATOM 604 CD1 LEU A 46 0.949 -2.753 2.765 1.00 0.00 C ATOM 605 CD2 LEU A 46 0.077 -4.535 4.289 1.00 0.00 C ATOM 0 H LEU A 46 1.556 -1.852 6.496 1.00 0.00 H new ATOM 0 HA LEU A 46 1.709 -4.608 6.486 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.868 -2.549 4.576 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.763 -4.261 4.215 1.00 0.00 H new ATOM 0 HG LEU A 46 0.378 -2.487 4.801 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.061 -2.613 2.380 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.485 -1.805 2.731 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.472 -3.488 2.153 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.921 -4.370 3.882 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.578 -5.316 3.716 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.003 -4.844 5.331 1.00 0.00 H new ATOM 616 N SER A 47 4.626 -3.178 6.927 1.00 0.00 N ATOM 617 CA SER A 47 6.015 -3.427 7.293 1.00 0.00 C ATOM 618 C SER A 47 6.151 -3.634 8.799 1.00 0.00 C ATOM 619 O SER A 47 7.167 -3.276 9.395 1.00 0.00 O ATOM 620 CB SER A 47 6.899 -2.261 6.845 1.00 0.00 C ATOM 621 OG SER A 47 8.174 -2.719 6.429 1.00 0.00 O ATOM 0 H SER A 47 4.361 -2.193 6.924 1.00 0.00 H new ATOM 0 HA SER A 47 6.341 -4.336 6.788 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.416 -1.728 6.026 1.00 0.00 H new ATOM 0 HB3 SER A 47 7.013 -1.551 7.664 1.00 0.00 H new ATOM 0 HG SER A 47 8.720 -1.956 6.146 1.00 0.00 H new ATOM 626 N SER A 48 5.121 -4.214 9.405 1.00 0.00 N ATOM 627 CA SER A 48 5.123 -4.466 10.841 1.00 0.00 C ATOM 628 C SER A 48 5.300 -5.954 11.132 1.00 0.00 C ATOM 629 O SER A 48 4.835 -6.457 12.154 1.00 0.00 O ATOM 630 CB SER A 48 3.822 -3.963 11.470 1.00 0.00 C ATOM 631 OG SER A 48 3.799 -4.217 12.865 1.00 0.00 O ATOM 0 H SER A 48 4.274 -4.518 8.924 1.00 0.00 H new ATOM 0 HA SER A 48 5.963 -3.926 11.278 1.00 0.00 H new ATOM 0 HB2 SER A 48 3.717 -2.893 11.290 1.00 0.00 H new ATOM 0 HB3 SER A 48 2.972 -4.451 10.994 1.00 0.00 H new ATOM 0 HG SER A 48 3.935 -5.174 13.026 1.00 0.00 H new ATOM 636 N SER A 49 5.975 -6.651 10.225 1.00 0.00 N ATOM 637 CA SER A 49 6.212 -8.081 10.379 1.00 0.00 C ATOM 638 C SER A 49 4.961 -8.785 10.899 1.00 0.00 C ATOM 639 O SER A 49 5.043 -9.853 11.504 1.00 0.00 O ATOM 640 CB SER A 49 7.381 -8.326 11.334 1.00 0.00 C ATOM 641 OG SER A 49 8.607 -7.916 10.754 1.00 0.00 O ATOM 0 H SER A 49 6.368 -6.248 9.374 1.00 0.00 H new ATOM 0 HA SER A 49 6.460 -8.491 9.400 1.00 0.00 H new ATOM 0 HB2 SER A 49 7.215 -7.782 12.264 1.00 0.00 H new ATOM 0 HB3 SER A 49 7.431 -9.385 11.588 1.00 0.00 H new ATOM 0 HG SER A 49 9.339 -8.081 11.385 1.00 0.00 H new ATOM 646 N SER A 50 3.804 -8.177 10.656 1.00 0.00 N ATOM 647 CA SER A 50 2.536 -8.742 11.102 1.00 0.00 C ATOM 648 C SER A 50 1.445 -7.675 11.130 1.00 0.00 C ATOM 649 O SER A 50 0.915 -7.321 12.183 1.00 0.00 O ATOM 650 CB SER A 50 2.691 -9.365 12.491 1.00 0.00 C ATOM 651 OG SER A 50 2.870 -10.768 12.403 1.00 0.00 O ATOM 0 H SER A 50 3.719 -7.294 10.153 1.00 0.00 H new ATOM 0 HA SER A 50 2.244 -9.518 10.394 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.544 -8.918 13.001 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.809 -9.145 13.092 1.00 0.00 H new ATOM 0 HG SER A 50 3.783 -10.963 12.105 1.00 0.00 H new ATOM 656 N PRO A 51 1.104 -7.149 9.944 1.00 0.00 N ATOM 657 CA PRO A 51 0.074 -6.115 9.805 1.00 0.00 C ATOM 658 C PRO A 51 -1.327 -6.651 10.082 1.00 0.00 C ATOM 659 O PRO A 51 -1.778 -7.601 9.442 1.00 0.00 O ATOM 660 CB PRO A 51 0.201 -5.683 8.342 1.00 0.00 C ATOM 661 CG PRO A 51 0.788 -6.863 7.647 1.00 0.00 C ATOM 662 CD PRO A 51 1.695 -7.523 8.649 1.00 0.00 C ATOM 0 HA PRO A 51 0.213 -5.302 10.518 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.769 -5.419 7.922 1.00 0.00 H new ATOM 0 HB3 PRO A 51 0.841 -4.806 8.242 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.008 -7.549 7.315 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.343 -6.558 6.760 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.720 -8.605 8.516 1.00 0.00 H new ATOM 0 HD3 PRO A 51 2.721 -7.167 8.558 1.00 0.00 H new ATOM 667 N LYS A 52 -2.012 -6.036 11.040 1.00 0.00 N ATOM 668 CA LYS A 52 -3.362 -6.449 11.401 1.00 0.00 C ATOM 669 C LYS A 52 -4.380 -5.380 11.015 1.00 0.00 C ATOM 670 O LYS A 52 -5.165 -5.561 10.084 1.00 0.00 O ATOM 671 CB LYS A 52 -3.447 -6.730 12.902 1.00 0.00 C ATOM 672 CG LYS A 52 -2.180 -7.335 13.481 1.00 0.00 C ATOM 673 CD LYS A 52 -2.093 -7.120 14.982 1.00 0.00 C ATOM 674 CE LYS A 52 -0.692 -7.398 15.504 1.00 0.00 C ATOM 675 NZ LYS A 52 -0.611 -8.707 16.207 1.00 0.00 N ATOM 0 H LYS A 52 -1.653 -5.249 11.581 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.594 -7.362 10.853 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.667 -5.799 13.425 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -4.281 -7.406 13.090 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.154 -8.403 13.264 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.310 -6.890 12.998 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.375 -6.094 15.221 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.806 -7.772 15.486 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.014 -7.388 14.673 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.394 -6.601 16.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.360 -8.859 16.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.265 -8.708 17.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.871 -9.470 15.550 1.00 0.00 H new ATOM 685 N CYS A 53 -4.361 -4.263 11.736 1.00 0.00 N ATOM 686 CA CYS A 53 -5.281 -3.164 11.469 1.00 0.00 C ATOM 687 C CYS A 53 -5.425 -2.266 12.695 1.00 0.00 C ATOM 688 O CYS A 53 -6.199 -2.559 13.606 1.00 0.00 O ATOM 689 CB CYS A 53 -6.650 -3.706 11.057 1.00 0.00 C ATOM 690 SG CYS A 53 -8.022 -2.536 11.316 1.00 0.00 S ATOM 0 H CYS A 53 -3.718 -4.096 12.510 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.872 -2.571 10.651 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -6.617 -3.983 10.003 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.853 -4.617 11.620 1.00 0.00 H new ATOM 694 N THR A 54 -4.673 -1.169 12.710 1.00 0.00 N ATOM 695 CA THR A 54 -4.716 -0.228 13.821 1.00 0.00 C ATOM 696 C THR A 54 -6.109 -0.169 14.438 1.00 0.00 C ATOM 697 O THR A 54 -6.258 -0.154 15.660 1.00 0.00 O ATOM 698 CB THR A 54 -4.302 1.187 13.377 1.00 0.00 C ATOM 699 OG1 THR A 54 -3.086 1.568 14.027 1.00 0.00 O ATOM 700 CG2 THR A 54 -5.394 2.196 13.701 1.00 0.00 C ATOM 0 H THR A 54 -4.027 -0.911 11.964 1.00 0.00 H new ATOM 0 HA THR A 54 -4.007 -0.587 14.566 1.00 0.00 H new ATOM 0 HB THR A 54 -4.148 1.175 12.298 1.00 0.00 H new ATOM 0 HG1 THR A 54 -3.288 1.916 14.921 1.00 0.00 H new ATOM 0 HG21 THR A 54 -5.080 3.189 13.378 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.311 1.919 13.181 1.00 0.00 H new ATOM 0 HG23 THR A 54 -5.575 2.204 14.776 1.00 0.00 H new ATOM 708 N ALA A 55 -7.127 -0.134 13.585 1.00 0.00 N ATOM 709 CA ALA A 55 -8.509 -0.079 14.046 1.00 0.00 C ATOM 710 C ALA A 55 -8.791 -1.174 15.069 1.00 0.00 C ATOM 711 O ALA A 55 -8.825 -0.919 16.273 1.00 0.00 O ATOM 712 CB ALA A 55 -9.464 -0.197 12.867 1.00 0.00 C ATOM 0 H ALA A 55 -7.021 -0.143 12.571 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.666 0.884 14.531 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -10.492 -0.154 13.226 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -9.288 0.624 12.172 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -9.297 -1.146 12.357 1.00 0.00 H new ATOM 718 N CYS A 56 -8.993 -2.393 14.583 1.00 0.00 N ATOM 719 CA CYS A 56 -9.273 -3.529 15.454 1.00 0.00 C ATOM 720 C CYS A 56 -8.120 -4.528 15.433 1.00 0.00 C ATOM 721 O CYS A 56 -7.897 -5.251 16.403 1.00 0.00 O ATOM 722 CB CYS A 56 -10.569 -4.220 15.025 1.00 0.00 C ATOM 723 SG CYS A 56 -10.548 -4.844 13.313 1.00 0.00 S ATOM 0 H CYS A 56 -8.968 -2.621 13.589 1.00 0.00 H new ATOM 0 HA CYS A 56 -9.388 -3.155 16.471 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -10.766 -5.052 15.701 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -11.396 -3.518 15.134 1.00 0.00 H new ATOM 727 N GLN A 57 -7.392 -4.561 14.322 1.00 0.00 N ATOM 728 CA GLN A 57 -6.263 -5.470 14.176 1.00 0.00 C ATOM 729 C GLN A 57 -6.730 -6.849 13.719 1.00 0.00 C ATOM 730 O GLN A 57 -7.177 -7.661 14.527 1.00 0.00 O ATOM 731 CB GLN A 57 -5.501 -5.589 15.497 1.00 0.00 C ATOM 732 CG GLN A 57 -5.440 -4.289 16.282 1.00 0.00 C ATOM 733 CD GLN A 57 -4.019 -3.823 16.529 1.00 0.00 C ATOM 734 OE1 GLN A 57 -3.567 -3.749 17.672 1.00 0.00 O ATOM 735 NE2 GLN A 57 -3.305 -3.505 15.455 1.00 0.00 N ATOM 0 H GLN A 57 -7.564 -3.968 13.510 1.00 0.00 H new ATOM 0 HA GLN A 57 -5.597 -5.061 13.416 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -5.975 -6.354 16.113 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -4.486 -5.928 15.292 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -5.983 -3.515 15.739 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -5.946 -4.422 17.238 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -3.719 -3.581 14.526 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.342 -3.185 15.559 1.00 0.00 H new ATOM 742 N GLU A 58 -6.624 -7.105 12.419 1.00 0.00 N ATOM 743 CA GLU A 58 -7.037 -8.385 11.856 1.00 0.00 C ATOM 744 C GLU A 58 -5.964 -8.940 10.923 1.00 0.00 C ATOM 745 O GLU A 58 -5.368 -9.981 11.197 1.00 0.00 O ATOM 746 CB GLU A 58 -8.358 -8.232 11.099 1.00 0.00 C ATOM 747 CG GLU A 58 -9.543 -8.863 11.807 1.00 0.00 C ATOM 748 CD GLU A 58 -9.823 -10.276 11.331 1.00 0.00 C ATOM 749 OE1 GLU A 58 -9.185 -10.706 10.348 1.00 0.00 O ATOM 750 OE2 GLU A 58 -10.679 -10.950 11.942 1.00 0.00 O ATOM 0 H GLU A 58 -6.256 -6.443 11.736 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.177 -9.087 12.678 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -8.559 -7.171 10.947 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -8.255 -8.681 10.111 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -9.355 -8.876 12.881 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -10.428 -8.247 11.646 1.00 0.00 H new ATOM 755 N SER A 59 -5.727 -8.238 9.820 1.00 0.00 N ATOM 756 CA SER A 59 -4.730 -8.663 8.844 1.00 0.00 C ATOM 757 C SER A 59 -4.742 -7.749 7.623 1.00 0.00 C ATOM 758 O SER A 59 -5.708 -7.728 6.860 1.00 0.00 O ATOM 759 CB SER A 59 -4.988 -10.109 8.415 1.00 0.00 C ATOM 760 OG SER A 59 -3.940 -10.962 8.843 1.00 0.00 O ATOM 0 H SER A 59 -6.211 -7.373 9.580 1.00 0.00 H new ATOM 0 HA SER A 59 -3.748 -8.601 9.314 1.00 0.00 H new ATOM 0 HB2 SER A 59 -5.934 -10.452 8.833 1.00 0.00 H new ATOM 0 HB3 SER A 59 -5.082 -10.159 7.330 1.00 0.00 H new ATOM 0 HG SER A 59 -3.933 -11.005 9.822 1.00 0.00 H new ATOM 765 N ILE A 60 -3.661 -6.995 7.445 1.00 0.00 N ATOM 766 CA ILE A 60 -3.547 -6.080 6.316 1.00 0.00 C ATOM 767 C ILE A 60 -2.550 -6.600 5.286 1.00 0.00 C ATOM 768 O ILE A 60 -1.345 -6.642 5.538 1.00 0.00 O ATOM 769 CB ILE A 60 -3.110 -4.676 6.773 1.00 0.00 C ATOM 770 CG1 ILE A 60 -3.459 -4.464 8.247 1.00 0.00 C ATOM 771 CG2 ILE A 60 -3.767 -3.610 5.908 1.00 0.00 C ATOM 772 CD1 ILE A 60 -2.837 -3.220 8.843 1.00 0.00 C ATOM 0 H ILE A 60 -2.853 -7.000 8.068 1.00 0.00 H new ATOM 0 HA ILE A 60 -4.535 -6.015 5.861 1.00 0.00 H new ATOM 0 HB ILE A 60 -2.029 -4.593 6.660 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -4.542 -4.404 8.350 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -3.132 -5.333 8.818 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -3.449 -2.623 6.243 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -3.473 -3.753 4.868 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -4.851 -3.690 5.993 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.127 -3.134 9.890 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -1.751 -3.286 8.772 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -3.184 -2.343 8.297 1.00 0.00 H new ATOM 783 N VAL A 61 -3.061 -6.994 4.123 1.00 0.00 N ATOM 784 CA VAL A 61 -2.215 -7.509 3.053 1.00 0.00 C ATOM 785 C VAL A 61 -2.535 -6.831 1.726 1.00 0.00 C ATOM 786 O VAL A 61 -3.656 -6.920 1.224 1.00 0.00 O ATOM 787 CB VAL A 61 -2.379 -9.031 2.891 1.00 0.00 C ATOM 788 CG1 VAL A 61 -1.467 -9.554 1.791 1.00 0.00 C ATOM 789 CG2 VAL A 61 -2.100 -9.740 4.208 1.00 0.00 C ATOM 0 H VAL A 61 -4.056 -6.966 3.898 1.00 0.00 H new ATOM 0 HA VAL A 61 -1.184 -7.290 3.331 1.00 0.00 H new ATOM 0 HB VAL A 61 -3.410 -9.239 2.604 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.598 -10.632 1.692 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -1.720 -9.070 0.848 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.429 -9.336 2.044 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -2.221 -10.815 4.075 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -1.080 -9.526 4.527 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.799 -9.387 4.966 1.00 0.00 H new ATOM 799 N LYS A 62 -1.543 -6.151 1.161 1.00 0.00 N ATOM 800 CA LYS A 62 -1.716 -5.457 -0.110 1.00 0.00 C ATOM 801 C LYS A 62 -2.534 -6.300 -1.083 1.00 0.00 C ATOM 802 O LYS A 62 -3.386 -5.782 -1.805 1.00 0.00 O ATOM 803 CB LYS A 62 -0.354 -5.127 -0.725 1.00 0.00 C ATOM 804 CG LYS A 62 0.596 -6.311 -0.770 1.00 0.00 C ATOM 805 CD LYS A 62 2.032 -5.883 -0.521 1.00 0.00 C ATOM 806 CE LYS A 62 2.878 -6.011 -1.780 1.00 0.00 C ATOM 807 NZ LYS A 62 2.986 -4.717 -2.508 1.00 0.00 N ATOM 0 H LYS A 62 -0.610 -6.066 1.564 1.00 0.00 H new ATOM 0 HA LYS A 62 -2.255 -4.529 0.082 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -0.503 -4.753 -1.738 1.00 0.00 H new ATOM 0 HB3 LYS A 62 0.108 -4.323 -0.153 1.00 0.00 H new ATOM 0 HG2 LYS A 62 0.299 -7.045 -0.021 1.00 0.00 H new ATOM 0 HG3 LYS A 62 0.524 -6.800 -1.742 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.050 -4.850 -0.173 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.463 -6.494 0.272 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.875 -6.362 -1.514 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.440 -6.762 -2.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.570 -4.845 -3.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 2.037 -4.394 -2.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 3.427 -4.007 -1.890 1.00 0.00 H new ATOM 817 N ASP A 63 -2.270 -7.602 -1.096 1.00 0.00 N ATOM 818 CA ASP A 63 -2.984 -8.518 -1.979 1.00 0.00 C ATOM 819 C ASP A 63 -4.438 -8.669 -1.545 1.00 0.00 C ATOM 820 O ASP A 63 -5.351 -8.646 -2.372 1.00 0.00 O ATOM 821 CB ASP A 63 -2.299 -9.885 -1.992 1.00 0.00 C ATOM 822 CG ASP A 63 -2.071 -10.405 -3.397 1.00 0.00 C ATOM 823 OD1 ASP A 63 -2.788 -9.959 -4.318 1.00 0.00 O ATOM 824 OD2 ASP A 63 -1.179 -11.260 -3.578 1.00 0.00 O ATOM 0 H ASP A 63 -1.567 -8.047 -0.506 1.00 0.00 H new ATOM 0 HA ASP A 63 -2.966 -8.101 -2.986 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.342 -9.814 -1.474 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -2.909 -10.599 -1.438 1.00 0.00 H new ATOM 828 N LYS A 64 -4.649 -8.823 -0.242 1.00 0.00 N ATOM 829 CA LYS A 64 -5.992 -8.977 0.304 1.00 0.00 C ATOM 830 C LYS A 64 -6.663 -7.620 0.489 1.00 0.00 C ATOM 831 O LYS A 64 -7.846 -7.541 0.819 1.00 0.00 O ATOM 832 CB LYS A 64 -5.940 -9.718 1.641 1.00 0.00 C ATOM 833 CG LYS A 64 -5.043 -10.944 1.623 1.00 0.00 C ATOM 834 CD LYS A 64 -5.790 -12.174 1.137 1.00 0.00 C ATOM 835 CE LYS A 64 -4.914 -13.417 1.191 1.00 0.00 C ATOM 836 NZ LYS A 64 -5.173 -14.225 2.415 1.00 0.00 N ATOM 0 H LYS A 64 -3.906 -8.844 0.456 1.00 0.00 H new ATOM 0 HA LYS A 64 -6.580 -9.560 -0.405 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -5.589 -9.033 2.413 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -6.950 -10.021 1.918 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -4.185 -10.759 0.976 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -4.654 -11.126 2.625 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -6.678 -12.327 1.750 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -6.132 -12.013 0.115 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -5.096 -14.028 0.307 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -3.865 -13.123 1.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -4.557 -15.063 2.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -4.975 -13.650 3.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -6.168 -14.527 2.427 1.00 0.00 H new ATOM 846 N VAL A 65 -5.901 -6.553 0.273 1.00 0.00 N ATOM 847 CA VAL A 65 -6.422 -5.199 0.413 1.00 0.00 C ATOM 848 C VAL A 65 -6.888 -4.647 -0.929 1.00 0.00 C ATOM 849 O VAL A 65 -6.231 -4.840 -1.953 1.00 0.00 O ATOM 850 CB VAL A 65 -5.365 -4.248 1.008 1.00 0.00 C ATOM 851 CG1 VAL A 65 -5.833 -2.804 0.914 1.00 0.00 C ATOM 852 CG2 VAL A 65 -5.060 -4.627 2.449 1.00 0.00 C ATOM 0 H VAL A 65 -4.919 -6.600 -0.000 1.00 0.00 H new ATOM 0 HA VAL A 65 -7.272 -5.257 1.093 1.00 0.00 H new ATOM 0 HB VAL A 65 -4.446 -4.344 0.429 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -5.074 -2.147 1.339 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -5.996 -2.542 -0.131 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -6.765 -2.687 1.467 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -4.312 -3.946 2.854 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -5.971 -4.560 3.043 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -4.678 -5.647 2.484 1.00 0.00 H new ATOM 862 N PHE A 66 -8.025 -3.960 -0.918 1.00 0.00 N ATOM 863 CA PHE A 66 -8.580 -3.380 -2.136 1.00 0.00 C ATOM 864 C PHE A 66 -8.547 -1.856 -2.076 1.00 0.00 C ATOM 865 O PHE A 66 -9.583 -1.239 -1.831 1.00 0.00 O ATOM 866 CB PHE A 66 -10.016 -3.862 -2.346 1.00 0.00 C ATOM 867 CG PHE A 66 -10.106 -5.239 -2.940 1.00 0.00 C ATOM 868 CD1 PHE A 66 -10.133 -5.417 -4.313 1.00 0.00 C ATOM 869 CD2 PHE A 66 -10.163 -6.357 -2.122 1.00 0.00 C ATOM 870 CE1 PHE A 66 -10.214 -6.683 -4.861 1.00 0.00 C ATOM 871 CE2 PHE A 66 -10.245 -7.625 -2.665 1.00 0.00 C ATOM 872 CZ PHE A 66 -10.272 -7.788 -4.036 1.00 0.00 C ATOM 0 H PHE A 66 -8.580 -3.791 -0.079 1.00 0.00 H new ATOM 0 HA PHE A 66 -7.968 -3.706 -2.977 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -10.537 -3.853 -1.389 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -10.535 -3.159 -2.998 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -10.090 -4.556 -4.963 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -10.143 -6.236 -1.049 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -10.232 -6.808 -5.934 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -10.288 -8.488 -2.017 1.00 0.00 H new ATOM 0 HZ PHE A 66 -10.338 -8.778 -4.462 1.00 0.00 H new TER 881 PHE A 66 HETATM 882 ZN ZN A 201 -3.215 7.450 7.566 1.00 0.00 ZN HETATM 883 ZN ZN A 401 -10.113 -3.542 11.610 1.00 0.00 ZN