USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 360 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HE2:sc= 1.12 K(o=1.1,f=-3.8!) USER MOD Single : A 5 HIS : no HD1:sc= -0.0377 X(o=-0.038,f=-0.0072) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 162:sc= -0.0764 (180deg=-0.397) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 1.22 (180deg=1.22) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -58:sc= 1.24 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.0702 X(o=-0.07,f=-0.0022) USER MOD Single : A 28 TYR OH : rot -159:sc= 1.22 USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 170:sc= 1.28 (180deg=1.08) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 HIS :FLIP no HD1:sc= 0.162 F(o=-0.6,f=0.16) USER MOD Single : A 44 HIS : no HE2:sc= 0.267 K(o=0.27,f=-4.9!) USER MOD Single : A 46 HIS : no HE2:sc= 0.735 K(o=0.73,f=-5.4!) USER MOD Single : A 48 TYR OH : rot 72:sc= 0.872 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.674 -10.656 -9.492 1.00 0.00 N ATOM 2 CA ALA A 1 -3.987 -10.157 -10.825 1.00 0.00 C ATOM 3 C ALA A 1 -4.668 -8.809 -10.734 1.00 0.00 C ATOM 4 O ALA A 1 -4.096 -7.788 -11.129 1.00 0.00 O ATOM 5 CB ALA A 1 -4.854 -11.147 -11.594 1.00 0.00 C ATOM 0 H1 ALA A 1 -3.207 -11.582 -9.569 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.040 -9.987 -9.011 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.552 -10.756 -8.944 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.052 -10.040 -11.372 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.071 -10.747 -12.585 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.324 -12.094 -11.693 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.788 -11.308 -11.055 1.00 0.00 H new ATOM 11 N HIS A 2 -5.870 -8.791 -10.182 1.00 0.00 N ATOM 12 CA HIS A 2 -6.616 -7.558 -10.054 1.00 0.00 C ATOM 13 C HIS A 2 -6.259 -6.841 -8.772 1.00 0.00 C ATOM 14 O HIS A 2 -6.215 -7.436 -7.695 1.00 0.00 O ATOM 15 CB HIS A 2 -8.150 -7.771 -10.190 1.00 0.00 C ATOM 16 CG HIS A 2 -8.728 -8.869 -9.337 1.00 0.00 C ATOM 17 ND1 HIS A 2 -9.025 -8.745 -7.997 1.00 0.00 N ATOM 18 CD2 HIS A 2 -9.050 -10.142 -9.671 1.00 0.00 C ATOM 19 CE1 HIS A 2 -9.497 -9.912 -7.566 1.00 0.00 C ATOM 20 NE2 HIS A 2 -9.538 -10.796 -8.547 1.00 0.00 N ATOM 0 H HIS A 2 -6.346 -9.616 -9.817 1.00 0.00 H new ATOM 0 HA HIS A 2 -6.325 -6.919 -10.888 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -8.653 -6.837 -9.940 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -8.379 -7.986 -11.234 1.00 0.00 H new ATOM 0 HD1 HIS A 2 -8.904 -7.904 -7.433 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -8.944 -10.578 -10.653 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -9.805 -10.110 -6.550 1.00 0.00 H new ATOM 28 N CYS A 3 -5.968 -5.589 -8.898 1.00 0.00 N ATOM 29 CA CYS A 3 -5.592 -4.778 -7.782 1.00 0.00 C ATOM 30 C CYS A 3 -6.782 -3.955 -7.348 1.00 0.00 C ATOM 31 O CYS A 3 -6.951 -2.813 -7.782 1.00 0.00 O ATOM 32 CB CYS A 3 -4.454 -3.854 -8.177 1.00 0.00 C ATOM 33 SG CYS A 3 -3.036 -4.684 -8.965 1.00 0.00 S ATOM 0 H CYS A 3 -5.984 -5.092 -9.788 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.264 -5.416 -6.962 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.839 -3.097 -8.860 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.103 -3.332 -7.287 1.00 0.00 H new ATOM 38 N ASP A 4 -7.638 -4.547 -6.572 1.00 0.00 N ATOM 39 CA ASP A 4 -8.837 -3.870 -6.123 1.00 0.00 C ATOM 40 C ASP A 4 -8.897 -3.789 -4.607 1.00 0.00 C ATOM 41 O ASP A 4 -9.047 -2.708 -4.047 1.00 0.00 O ATOM 42 CB ASP A 4 -10.120 -4.538 -6.709 1.00 0.00 C ATOM 43 CG ASP A 4 -10.345 -5.976 -6.254 1.00 0.00 C ATOM 44 OD1 ASP A 4 -9.364 -6.743 -6.173 1.00 0.00 O ATOM 45 OD2 ASP A 4 -11.508 -6.375 -5.996 1.00 0.00 O ATOM 0 H ASP A 4 -7.536 -5.502 -6.230 1.00 0.00 H new ATOM 0 HA ASP A 4 -8.796 -2.849 -6.502 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -10.987 -3.941 -6.427 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -10.060 -4.519 -7.797 1.00 0.00 H new ATOM 50 N HIS A 5 -8.736 -4.900 -3.943 1.00 0.00 N ATOM 51 CA HIS A 5 -8.874 -4.920 -2.512 1.00 0.00 C ATOM 52 C HIS A 5 -7.602 -4.702 -1.755 1.00 0.00 C ATOM 53 O HIS A 5 -6.497 -5.059 -2.204 1.00 0.00 O ATOM 54 CB HIS A 5 -9.649 -6.133 -2.000 1.00 0.00 C ATOM 55 CG HIS A 5 -11.128 -5.971 -2.146 1.00 0.00 C ATOM 56 ND1 HIS A 5 -11.923 -6.751 -2.946 1.00 0.00 N ATOM 57 CD2 HIS A 5 -11.956 -5.072 -1.564 1.00 0.00 C ATOM 58 CE1 HIS A 5 -13.180 -6.318 -2.839 1.00 0.00 C ATOM 59 NE2 HIS A 5 -13.254 -5.290 -2.007 1.00 0.00 N ATOM 0 H HIS A 5 -8.510 -5.800 -4.367 1.00 0.00 H new ATOM 0 HA HIS A 5 -9.482 -4.041 -2.298 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.329 -7.021 -2.545 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.407 -6.298 -0.950 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.655 -4.306 -0.865 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -14.023 -6.747 -3.360 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -14.090 -4.767 -1.746 1.00 0.00 H new ATOM 67 N PHE A 6 -7.789 -4.122 -0.599 1.00 0.00 N ATOM 68 CA PHE A 6 -6.748 -3.760 0.312 1.00 0.00 C ATOM 69 C PHE A 6 -6.381 -4.981 1.119 1.00 0.00 C ATOM 70 O PHE A 6 -7.214 -5.509 1.867 1.00 0.00 O ATOM 71 CB PHE A 6 -7.255 -2.666 1.285 1.00 0.00 C ATOM 72 CG PHE A 6 -7.766 -1.392 0.643 1.00 0.00 C ATOM 73 CD1 PHE A 6 -9.005 -1.351 0.008 1.00 0.00 C ATOM 74 CD2 PHE A 6 -7.018 -0.236 0.695 1.00 0.00 C ATOM 75 CE1 PHE A 6 -9.472 -0.184 -0.559 1.00 0.00 C ATOM 76 CE2 PHE A 6 -7.483 0.936 0.128 1.00 0.00 C ATOM 77 CZ PHE A 6 -8.710 0.960 -0.500 1.00 0.00 C ATOM 0 H PHE A 6 -8.718 -3.880 -0.255 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.889 -3.383 -0.244 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.055 -3.090 1.892 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.443 -2.407 1.964 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.608 -2.245 -0.041 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.056 -0.246 1.185 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -10.434 -0.168 -1.049 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -6.884 1.834 0.177 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.072 1.875 -0.945 1.00 0.00 H new ATOM 87 N LEU A 7 -5.176 -5.437 0.960 1.00 0.00 N ATOM 88 CA LEU A 7 -4.685 -6.577 1.710 1.00 0.00 C ATOM 89 C LEU A 7 -4.310 -6.127 3.098 1.00 0.00 C ATOM 90 O LEU A 7 -4.393 -6.885 4.069 1.00 0.00 O ATOM 91 CB LEU A 7 -3.465 -7.168 1.027 1.00 0.00 C ATOM 92 CG LEU A 7 -3.678 -7.686 -0.384 1.00 0.00 C ATOM 93 CD1 LEU A 7 -2.371 -8.151 -0.951 1.00 0.00 C ATOM 94 CD2 LEU A 7 -4.684 -8.820 -0.392 1.00 0.00 C ATOM 0 H LEU A 7 -4.498 -5.038 0.311 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.465 -7.337 1.760 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.684 -6.408 1.000 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.091 -7.987 1.641 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.071 -6.877 -1.000 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.525 -8.523 -1.964 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.667 -7.319 -0.973 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.968 -8.950 -0.329 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.822 -9.177 -1.413 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.318 -9.636 0.231 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.637 -8.464 -0.000 1.00 0.00 H new ATOM 106 N GLY A 8 -3.905 -4.892 3.170 1.00 0.00 N ATOM 107 CA GLY A 8 -3.525 -4.290 4.388 1.00 0.00 C ATOM 108 C GLY A 8 -2.827 -3.007 4.107 1.00 0.00 C ATOM 109 O GLY A 8 -2.677 -2.630 2.926 1.00 0.00 O ATOM 0 H GLY A 8 -3.833 -4.275 2.361 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.404 -4.111 5.008 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.871 -4.958 4.948 1.00 0.00 H new ATOM 113 N GLU A 9 -2.426 -2.326 5.135 1.00 0.00 N ATOM 114 CA GLU A 9 -1.691 -1.099 4.991 1.00 0.00 C ATOM 115 C GLU A 9 -0.215 -1.397 5.198 1.00 0.00 C ATOM 116 O GLU A 9 0.139 -2.424 5.792 1.00 0.00 O ATOM 117 CB GLU A 9 -2.159 -0.060 6.028 1.00 0.00 C ATOM 118 CG GLU A 9 -1.908 -0.485 7.467 1.00 0.00 C ATOM 119 CD GLU A 9 -2.291 0.551 8.483 1.00 0.00 C ATOM 120 OE1 GLU A 9 -1.591 1.570 8.609 1.00 0.00 O ATOM 121 OE2 GLU A 9 -3.266 0.342 9.228 1.00 0.00 O ATOM 0 H GLU A 9 -2.597 -2.602 6.102 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.862 -0.688 3.996 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.647 0.884 5.842 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.225 0.123 5.892 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.465 -1.400 7.668 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.851 -0.723 7.586 1.00 0.00 H new ATOM 128 N ALA A 10 0.623 -0.554 4.705 1.00 0.00 N ATOM 129 CA ALA A 10 2.024 -0.684 4.927 1.00 0.00 C ATOM 130 C ALA A 10 2.533 0.576 5.600 1.00 0.00 C ATOM 131 O ALA A 10 2.293 1.697 5.119 1.00 0.00 O ATOM 132 CB ALA A 10 2.774 -0.985 3.650 1.00 0.00 C ATOM 0 H ALA A 10 0.357 0.249 4.134 1.00 0.00 H new ATOM 0 HA ALA A 10 2.203 -1.536 5.583 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.839 -1.076 3.866 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.409 -1.920 3.225 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.616 -0.176 2.936 1.00 0.00 H new ATOM 138 N PRO A 11 3.198 0.420 6.738 1.00 0.00 N ATOM 139 CA PRO A 11 3.673 1.540 7.533 1.00 0.00 C ATOM 140 C PRO A 11 4.915 2.241 6.960 1.00 0.00 C ATOM 141 O PRO A 11 6.047 1.790 7.148 1.00 0.00 O ATOM 142 CB PRO A 11 3.984 0.900 8.884 1.00 0.00 C ATOM 143 CG PRO A 11 4.356 -0.507 8.549 1.00 0.00 C ATOM 144 CD PRO A 11 3.523 -0.881 7.363 1.00 0.00 C ATOM 0 HA PRO A 11 2.930 2.336 7.571 1.00 0.00 H new ATOM 0 HB2 PRO A 11 4.799 1.417 9.391 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.121 0.936 9.549 1.00 0.00 H new ATOM 0 HG2 PRO A 11 5.419 -0.586 8.320 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.160 -1.173 9.389 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.070 -1.529 6.678 1.00 0.00 H new ATOM 0 HD3 PRO A 11 2.622 -1.419 7.660 1.00 0.00 H new ATOM 152 N VAL A 12 4.691 3.295 6.225 1.00 0.00 N ATOM 153 CA VAL A 12 5.739 4.133 5.713 1.00 0.00 C ATOM 154 C VAL A 12 5.340 5.586 5.876 1.00 0.00 C ATOM 155 O VAL A 12 4.319 6.020 5.347 1.00 0.00 O ATOM 156 CB VAL A 12 6.106 3.836 4.219 1.00 0.00 C ATOM 157 CG1 VAL A 12 6.883 2.539 4.084 1.00 0.00 C ATOM 158 CG2 VAL A 12 4.871 3.786 3.328 1.00 0.00 C ATOM 0 H VAL A 12 3.755 3.602 5.960 1.00 0.00 H new ATOM 0 HA VAL A 12 6.636 3.913 6.292 1.00 0.00 H new ATOM 0 HB VAL A 12 6.736 4.661 3.888 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.121 2.365 3.035 1.00 0.00 H new ATOM 0 HG12 VAL A 12 7.807 2.607 4.659 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.280 1.713 4.462 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.171 3.578 2.301 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.202 2.999 3.677 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.355 4.745 3.367 1.00 0.00 H new ATOM 168 N TYR A 13 6.090 6.309 6.661 1.00 0.00 N ATOM 169 CA TYR A 13 5.839 7.709 6.868 1.00 0.00 C ATOM 170 C TYR A 13 7.161 8.371 7.256 1.00 0.00 C ATOM 171 O TYR A 13 7.839 7.893 8.167 1.00 0.00 O ATOM 172 CB TYR A 13 4.775 7.920 7.962 1.00 0.00 C ATOM 173 CG TYR A 13 4.190 9.322 8.018 1.00 0.00 C ATOM 174 CD1 TYR A 13 2.986 9.617 7.387 1.00 0.00 C ATOM 175 CD2 TYR A 13 4.835 10.347 8.693 1.00 0.00 C ATOM 176 CE1 TYR A 13 2.449 10.889 7.431 1.00 0.00 C ATOM 177 CE2 TYR A 13 4.303 11.618 8.739 1.00 0.00 C ATOM 178 CZ TYR A 13 3.111 11.883 8.106 1.00 0.00 C ATOM 179 OH TYR A 13 2.576 13.150 8.149 1.00 0.00 O ATOM 0 H TYR A 13 6.892 5.945 7.175 1.00 0.00 H new ATOM 0 HA TYR A 13 5.450 8.159 5.955 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.964 7.209 7.803 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.218 7.687 8.930 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.462 8.838 6.853 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.771 10.146 9.192 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.512 11.100 6.936 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.821 12.403 9.270 1.00 0.00 H new ATOM 0 HH TYR A 13 3.166 13.737 8.667 1.00 0.00 H new ATOM 189 N PRO A 14 7.570 9.455 6.574 1.00 0.00 N ATOM 190 CA PRO A 14 6.812 10.054 5.469 1.00 0.00 C ATOM 191 C PRO A 14 6.713 9.124 4.242 1.00 0.00 C ATOM 192 O PRO A 14 7.702 8.537 3.784 1.00 0.00 O ATOM 193 CB PRO A 14 7.582 11.336 5.156 1.00 0.00 C ATOM 194 CG PRO A 14 8.960 11.076 5.642 1.00 0.00 C ATOM 195 CD PRO A 14 8.817 10.184 6.837 1.00 0.00 C ATOM 0 HA PRO A 14 5.772 10.241 5.738 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.573 11.552 4.088 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.140 12.196 5.659 1.00 0.00 H new ATOM 0 HG2 PRO A 14 9.562 10.599 4.869 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.462 12.006 5.908 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.665 9.506 6.936 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.759 10.758 7.762 1.00 0.00 H new ATOM 203 N CYS A 15 5.519 9.002 3.753 1.00 0.00 N ATOM 204 CA CYS A 15 5.159 8.081 2.703 1.00 0.00 C ATOM 205 C CYS A 15 5.522 8.622 1.318 1.00 0.00 C ATOM 206 O CYS A 15 5.397 9.827 1.045 1.00 0.00 O ATOM 207 CB CYS A 15 3.650 7.819 2.807 1.00 0.00 C ATOM 208 SG CYS A 15 2.952 6.686 1.572 1.00 0.00 S ATOM 0 H CYS A 15 4.732 9.560 4.083 1.00 0.00 H new ATOM 0 HA CYS A 15 5.719 7.154 2.826 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.438 7.419 3.799 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.129 8.774 2.731 1.00 0.00 H new ATOM 213 N LYS A 16 6.021 7.730 0.480 1.00 0.00 N ATOM 214 CA LYS A 16 6.343 8.000 -0.902 1.00 0.00 C ATOM 215 C LYS A 16 5.761 6.909 -1.769 1.00 0.00 C ATOM 216 O LYS A 16 5.646 5.769 -1.322 1.00 0.00 O ATOM 217 CB LYS A 16 7.848 8.071 -1.119 1.00 0.00 C ATOM 218 CG LYS A 16 8.509 9.326 -0.613 1.00 0.00 C ATOM 219 CD LYS A 16 7.942 10.545 -1.312 1.00 0.00 C ATOM 220 CE LYS A 16 8.708 11.801 -0.962 1.00 0.00 C ATOM 221 NZ LYS A 16 10.119 11.735 -1.411 1.00 0.00 N ATOM 0 H LYS A 16 6.218 6.768 0.756 1.00 0.00 H new ATOM 0 HA LYS A 16 5.917 8.967 -1.171 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.311 7.213 -0.631 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.050 7.978 -2.186 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.359 9.414 0.463 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.584 9.271 -0.781 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.970 10.391 -2.391 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.895 10.669 -1.035 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.222 12.662 -1.421 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.678 11.955 0.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.521 12.694 -1.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 10.666 11.147 -0.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.161 11.318 -2.363 1.00 0.00 H new ATOM 235 N GLU A 17 5.429 7.245 -2.997 1.00 0.00 N ATOM 236 CA GLU A 17 4.778 6.305 -3.919 1.00 0.00 C ATOM 237 C GLU A 17 5.620 5.065 -4.261 1.00 0.00 C ATOM 238 O GLU A 17 5.130 3.932 -4.138 1.00 0.00 O ATOM 239 CB GLU A 17 4.272 6.997 -5.183 1.00 0.00 C ATOM 240 CG GLU A 17 5.303 7.836 -5.913 1.00 0.00 C ATOM 241 CD GLU A 17 4.794 8.311 -7.237 1.00 0.00 C ATOM 242 OE1 GLU A 17 3.888 9.166 -7.268 1.00 0.00 O ATOM 243 OE2 GLU A 17 5.288 7.835 -8.283 1.00 0.00 O ATOM 0 H GLU A 17 5.596 8.169 -3.394 1.00 0.00 H new ATOM 0 HA GLU A 17 3.916 5.931 -3.367 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.893 6.238 -5.867 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.429 7.635 -4.917 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.575 8.694 -5.299 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.210 7.250 -6.061 1.00 0.00 H new ATOM 250 N LYS A 18 6.875 5.257 -4.672 1.00 0.00 N ATOM 251 CA LYS A 18 7.729 4.112 -5.000 1.00 0.00 C ATOM 252 C LYS A 18 7.993 3.267 -3.773 1.00 0.00 C ATOM 253 O LYS A 18 7.952 2.029 -3.844 1.00 0.00 O ATOM 254 CB LYS A 18 9.062 4.506 -5.666 1.00 0.00 C ATOM 255 CG LYS A 18 9.023 4.764 -7.176 1.00 0.00 C ATOM 256 CD LYS A 18 8.247 5.997 -7.579 1.00 0.00 C ATOM 257 CE LYS A 18 8.260 6.152 -9.094 1.00 0.00 C ATOM 258 NZ LYS A 18 7.595 7.387 -9.541 1.00 0.00 N ATOM 0 H LYS A 18 7.315 6.170 -4.784 1.00 0.00 H new ATOM 0 HA LYS A 18 7.173 3.529 -5.734 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.435 5.405 -5.176 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.786 3.714 -5.474 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.045 4.857 -7.543 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.585 3.896 -7.669 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.220 5.922 -7.222 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.683 6.880 -7.112 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.291 6.150 -9.447 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.766 5.293 -9.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.631 7.445 -10.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.603 7.380 -9.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.080 8.210 -9.131 1.00 0.00 H new ATOM 272 N ALA A 19 8.234 3.937 -2.649 1.00 0.00 N ATOM 273 CA ALA A 19 8.464 3.268 -1.374 1.00 0.00 C ATOM 274 C ALA A 19 7.256 2.429 -1.000 1.00 0.00 C ATOM 275 O ALA A 19 7.390 1.285 -0.579 1.00 0.00 O ATOM 276 CB ALA A 19 8.748 4.289 -0.277 1.00 0.00 C ATOM 0 H ALA A 19 8.275 4.955 -2.597 1.00 0.00 H new ATOM 0 HA ALA A 19 9.332 2.617 -1.477 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.917 3.771 0.667 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.635 4.866 -0.538 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.895 4.960 -0.175 1.00 0.00 H new ATOM 282 N CYS A 20 6.090 3.003 -1.211 1.00 0.00 N ATOM 283 CA CYS A 20 4.818 2.379 -0.925 1.00 0.00 C ATOM 284 C CYS A 20 4.649 1.065 -1.708 1.00 0.00 C ATOM 285 O CYS A 20 4.465 -0.008 -1.115 1.00 0.00 O ATOM 286 CB CYS A 20 3.688 3.368 -1.254 1.00 0.00 C ATOM 287 SG CYS A 20 2.014 2.778 -0.928 1.00 0.00 S ATOM 0 H CYS A 20 6.000 3.943 -1.597 1.00 0.00 H new ATOM 0 HA CYS A 20 4.778 2.125 0.134 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.850 4.281 -0.681 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.760 3.637 -2.308 1.00 0.00 H new ATOM 292 N LYS A 21 4.786 1.117 -3.026 1.00 0.00 N ATOM 293 CA LYS A 21 4.587 -0.085 -3.821 1.00 0.00 C ATOM 294 C LYS A 21 5.684 -1.128 -3.542 1.00 0.00 C ATOM 295 O LYS A 21 5.472 -2.339 -3.707 1.00 0.00 O ATOM 296 CB LYS A 21 4.448 0.232 -5.317 1.00 0.00 C ATOM 297 CG LYS A 21 4.012 -0.982 -6.140 1.00 0.00 C ATOM 298 CD LYS A 21 3.596 -0.632 -7.559 1.00 0.00 C ATOM 299 CE LYS A 21 4.708 0.017 -8.353 1.00 0.00 C ATOM 300 NZ LYS A 21 4.301 0.254 -9.749 1.00 0.00 N ATOM 0 H LYS A 21 5.028 1.955 -3.555 1.00 0.00 H new ATOM 0 HA LYS A 21 3.640 -0.528 -3.513 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.722 1.034 -5.448 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.401 0.600 -5.696 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.831 -1.700 -6.176 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.180 -1.473 -5.636 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.271 -1.538 -8.071 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.739 0.041 -7.526 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.986 0.963 -7.888 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.592 -0.620 -8.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.084 0.700 -10.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.059 -0.652 -10.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.472 0.882 -9.767 1.00 0.00 H new ATOM 314 N SER A 22 6.829 -0.654 -3.077 1.00 0.00 N ATOM 315 CA SER A 22 7.913 -1.521 -2.698 1.00 0.00 C ATOM 316 C SER A 22 7.509 -2.292 -1.444 1.00 0.00 C ATOM 317 O SER A 22 7.366 -3.528 -1.485 1.00 0.00 O ATOM 318 CB SER A 22 9.190 -0.692 -2.437 1.00 0.00 C ATOM 319 OG SER A 22 10.323 -1.501 -2.099 1.00 0.00 O ATOM 0 H SER A 22 7.024 0.340 -2.955 1.00 0.00 H new ATOM 0 HA SER A 22 8.125 -2.224 -3.504 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.422 -0.104 -3.325 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.000 0.013 -1.628 1.00 0.00 H new ATOM 0 HG SER A 22 10.118 -2.035 -1.303 1.00 0.00 H new ATOM 325 N VAL A 23 7.236 -1.546 -0.369 1.00 0.00 N ATOM 326 CA VAL A 23 6.935 -2.109 0.938 1.00 0.00 C ATOM 327 C VAL A 23 5.696 -3.020 0.895 1.00 0.00 C ATOM 328 O VAL A 23 5.661 -4.064 1.560 1.00 0.00 O ATOM 329 CB VAL A 23 6.805 -0.990 2.033 1.00 0.00 C ATOM 330 CG1 VAL A 23 5.655 -0.046 1.770 1.00 0.00 C ATOM 331 CG2 VAL A 23 6.707 -1.570 3.422 1.00 0.00 C ATOM 0 H VAL A 23 7.219 -0.526 -0.388 1.00 0.00 H new ATOM 0 HA VAL A 23 7.779 -2.737 1.222 1.00 0.00 H new ATOM 0 HB VAL A 23 7.724 -0.407 1.971 1.00 0.00 H new ATOM 0 HG11 VAL A 23 5.614 0.706 2.558 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.800 0.445 0.808 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.720 -0.607 1.754 1.00 0.00 H new ATOM 0 HG21 VAL A 23 6.619 -0.762 4.148 1.00 0.00 H new ATOM 0 HG22 VAL A 23 5.830 -2.214 3.487 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.602 -2.154 3.636 1.00 0.00 H new ATOM 341 N CYS A 24 4.719 -2.657 0.075 1.00 0.00 N ATOM 342 CA CYS A 24 3.527 -3.467 -0.106 1.00 0.00 C ATOM 343 C CYS A 24 3.824 -4.858 -0.590 1.00 0.00 C ATOM 344 O CYS A 24 3.320 -5.811 -0.037 1.00 0.00 O ATOM 345 CB CYS A 24 2.512 -2.794 -1.009 1.00 0.00 C ATOM 346 SG CYS A 24 1.534 -1.565 -0.150 1.00 0.00 S ATOM 0 H CYS A 24 4.731 -1.800 -0.478 1.00 0.00 H new ATOM 0 HA CYS A 24 3.090 -3.562 0.888 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.030 -2.322 -1.844 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.850 -3.550 -1.431 1.00 0.00 H new ATOM 351 N LYS A 25 4.684 -4.985 -1.574 1.00 0.00 N ATOM 352 CA LYS A 25 4.982 -6.294 -2.130 1.00 0.00 C ATOM 353 C LYS A 25 6.014 -7.042 -1.299 1.00 0.00 C ATOM 354 O LYS A 25 6.267 -8.228 -1.521 1.00 0.00 O ATOM 355 CB LYS A 25 5.395 -6.190 -3.592 1.00 0.00 C ATOM 356 CG LYS A 25 4.269 -5.692 -4.492 1.00 0.00 C ATOM 357 CD LYS A 25 4.668 -5.645 -5.959 1.00 0.00 C ATOM 358 CE LYS A 25 5.754 -4.619 -6.222 1.00 0.00 C ATOM 359 NZ LYS A 25 6.134 -4.576 -7.646 1.00 0.00 N ATOM 0 H LYS A 25 5.187 -4.210 -2.005 1.00 0.00 H new ATOM 0 HA LYS A 25 4.065 -6.882 -2.091 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.247 -5.515 -3.677 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.727 -7.168 -3.941 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.402 -6.342 -4.376 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.966 -4.696 -4.170 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.017 -6.629 -6.271 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.793 -5.410 -6.565 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.407 -3.634 -5.909 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.631 -4.855 -5.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.878 -3.863 -7.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.489 -5.509 -7.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.303 -4.326 -8.220 1.00 0.00 H new ATOM 373 N GLU A 26 6.614 -6.345 -0.363 1.00 0.00 N ATOM 374 CA GLU A 26 7.551 -6.947 0.560 1.00 0.00 C ATOM 375 C GLU A 26 6.793 -7.549 1.740 1.00 0.00 C ATOM 376 O GLU A 26 7.095 -8.659 2.191 1.00 0.00 O ATOM 377 CB GLU A 26 8.571 -5.916 1.037 1.00 0.00 C ATOM 378 CG GLU A 26 9.462 -5.391 -0.073 1.00 0.00 C ATOM 379 CD GLU A 26 10.397 -4.308 0.386 1.00 0.00 C ATOM 380 OE1 GLU A 26 11.368 -4.613 1.103 1.00 0.00 O ATOM 381 OE2 GLU A 26 10.195 -3.129 0.022 1.00 0.00 O ATOM 0 H GLU A 26 6.468 -5.346 -0.219 1.00 0.00 H new ATOM 0 HA GLU A 26 8.094 -7.742 0.050 1.00 0.00 H new ATOM 0 HB2 GLU A 26 8.044 -5.080 1.496 1.00 0.00 H new ATOM 0 HB3 GLU A 26 9.194 -6.364 1.812 1.00 0.00 H new ATOM 0 HG2 GLU A 26 10.044 -6.216 -0.484 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.839 -5.007 -0.880 1.00 0.00 H new ATOM 388 N HIS A 27 5.802 -6.819 2.222 1.00 0.00 N ATOM 389 CA HIS A 27 4.963 -7.278 3.326 1.00 0.00 C ATOM 390 C HIS A 27 3.883 -8.234 2.837 1.00 0.00 C ATOM 391 O HIS A 27 3.648 -9.280 3.437 1.00 0.00 O ATOM 392 CB HIS A 27 4.304 -6.092 4.072 1.00 0.00 C ATOM 393 CG HIS A 27 5.205 -5.313 4.988 1.00 0.00 C ATOM 394 ND1 HIS A 27 4.940 -5.105 6.328 1.00 0.00 N ATOM 395 CD2 HIS A 27 6.353 -4.655 4.736 1.00 0.00 C ATOM 396 CE1 HIS A 27 5.910 -4.347 6.837 1.00 0.00 C ATOM 397 NE2 HIS A 27 6.804 -4.041 5.909 1.00 0.00 N ATOM 0 H HIS A 27 5.554 -5.896 1.865 1.00 0.00 H new ATOM 0 HA HIS A 27 5.617 -7.806 4.020 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.890 -5.407 3.332 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.467 -6.475 4.656 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.848 -4.609 3.777 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.961 -4.026 7.867 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.645 -3.476 6.025 1.00 0.00 H new ATOM 405 N TYR A 28 3.242 -7.883 1.749 1.00 0.00 N ATOM 406 CA TYR A 28 2.144 -8.661 1.230 1.00 0.00 C ATOM 407 C TYR A 28 2.525 -9.184 -0.139 1.00 0.00 C ATOM 408 O TYR A 28 2.572 -8.438 -1.113 1.00 0.00 O ATOM 409 CB TYR A 28 0.866 -7.795 1.139 1.00 0.00 C ATOM 410 CG TYR A 28 0.526 -7.060 2.427 1.00 0.00 C ATOM 411 CD1 TYR A 28 -0.309 -7.616 3.387 1.00 0.00 C ATOM 412 CD2 TYR A 28 1.068 -5.809 2.683 1.00 0.00 C ATOM 413 CE1 TYR A 28 -0.588 -6.939 4.565 1.00 0.00 C ATOM 414 CE2 TYR A 28 0.797 -5.130 3.844 1.00 0.00 C ATOM 415 CZ TYR A 28 -0.028 -5.696 4.783 1.00 0.00 C ATOM 416 OH TYR A 28 -0.286 -5.022 5.951 1.00 0.00 O ATOM 0 H TYR A 28 3.466 -7.053 1.200 1.00 0.00 H new ATOM 0 HA TYR A 28 1.937 -9.497 1.898 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.989 -7.066 0.338 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.026 -8.432 0.863 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.747 -8.588 3.214 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.720 -5.358 1.950 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.238 -7.381 5.306 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.230 -4.156 4.018 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.108 -4.067 5.824 1.00 0.00 H new ATOM 426 N HIS A 29 2.769 -10.459 -0.220 1.00 0.00 N ATOM 427 CA HIS A 29 3.252 -11.085 -1.454 1.00 0.00 C ATOM 428 C HIS A 29 2.133 -11.213 -2.489 1.00 0.00 C ATOM 429 O HIS A 29 2.371 -11.530 -3.658 1.00 0.00 O ATOM 430 CB HIS A 29 3.879 -12.463 -1.165 1.00 0.00 C ATOM 431 CG HIS A 29 5.017 -12.433 -0.177 1.00 0.00 C ATOM 432 ND1 HIS A 29 6.352 -12.317 -0.522 1.00 0.00 N ATOM 433 CD2 HIS A 29 4.992 -12.510 1.178 1.00 0.00 C ATOM 434 CE1 HIS A 29 7.073 -12.327 0.610 1.00 0.00 C ATOM 435 NE2 HIS A 29 6.292 -12.442 1.667 1.00 0.00 N ATOM 0 H HIS A 29 2.645 -11.109 0.556 1.00 0.00 H new ATOM 0 HA HIS A 29 4.023 -10.436 -1.870 1.00 0.00 H new ATOM 0 HB2 HIS A 29 3.104 -13.130 -0.788 1.00 0.00 H new ATOM 0 HB3 HIS A 29 4.238 -12.889 -2.102 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.102 -12.609 1.782 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.150 -12.251 0.650 1.00 0.00 H new ATOM 0 HE2 HIS A 29 6.583 -12.474 2.644 1.00 0.00 H new ATOM 443 N HIS A 30 0.919 -10.953 -2.064 1.00 0.00 N ATOM 444 CA HIS A 30 -0.242 -11.025 -2.945 1.00 0.00 C ATOM 445 C HIS A 30 -0.536 -9.650 -3.539 1.00 0.00 C ATOM 446 O HIS A 30 -1.463 -9.491 -4.351 1.00 0.00 O ATOM 447 CB HIS A 30 -1.484 -11.504 -2.175 1.00 0.00 C ATOM 448 CG HIS A 30 -1.316 -12.798 -1.440 1.00 0.00 C ATOM 449 ND1 HIS A 30 -1.574 -12.945 -0.097 1.00 0.00 N ATOM 450 CD2 HIS A 30 -0.947 -14.021 -1.888 1.00 0.00 C ATOM 451 CE1 HIS A 30 -1.364 -14.219 0.229 1.00 0.00 C ATOM 452 NE2 HIS A 30 -0.977 -14.922 -0.827 1.00 0.00 N ATOM 0 H HIS A 30 0.700 -10.686 -1.104 1.00 0.00 H new ATOM 0 HA HIS A 30 -0.015 -11.735 -3.740 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -1.769 -10.732 -1.460 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.310 -11.608 -2.878 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.673 -14.259 -2.905 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.492 -14.626 1.221 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -0.749 -15.916 -0.856 1.00 0.00 H new ATOM 460 N ALA A 31 0.247 -8.659 -3.133 1.00 0.00 N ATOM 461 CA ALA A 31 0.025 -7.293 -3.555 1.00 0.00 C ATOM 462 C ALA A 31 0.583 -7.053 -4.930 1.00 0.00 C ATOM 463 O ALA A 31 1.646 -7.574 -5.286 1.00 0.00 O ATOM 464 CB ALA A 31 0.623 -6.305 -2.561 1.00 0.00 C ATOM 0 H ALA A 31 1.044 -8.783 -2.509 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.053 -7.133 -3.589 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.440 -5.287 -2.905 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.160 -6.446 -1.584 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.697 -6.474 -2.482 1.00 0.00 H new ATOM 470 N CYS A 32 -0.136 -6.303 -5.693 1.00 0.00 N ATOM 471 CA CYS A 32 0.277 -5.928 -7.015 1.00 0.00 C ATOM 472 C CYS A 32 0.493 -4.416 -7.084 1.00 0.00 C ATOM 473 O CYS A 32 1.375 -3.935 -7.796 1.00 0.00 O ATOM 474 CB CYS A 32 -0.737 -6.426 -8.046 1.00 0.00 C ATOM 475 SG CYS A 32 -2.468 -6.064 -7.606 1.00 0.00 S ATOM 0 H CYS A 32 -1.042 -5.924 -5.418 1.00 0.00 H new ATOM 0 HA CYS A 32 1.230 -6.401 -7.253 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.514 -5.971 -9.011 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.620 -7.503 -8.167 1.00 0.00 H new ATOM 480 N LYS A 33 -0.280 -3.669 -6.299 1.00 0.00 N ATOM 481 CA LYS A 33 -0.109 -2.230 -6.213 1.00 0.00 C ATOM 482 C LYS A 33 0.029 -1.798 -4.785 1.00 0.00 C ATOM 483 O LYS A 33 -0.365 -2.519 -3.863 1.00 0.00 O ATOM 484 CB LYS A 33 -1.261 -1.417 -6.831 1.00 0.00 C ATOM 485 CG LYS A 33 -1.389 -1.462 -8.337 1.00 0.00 C ATOM 486 CD LYS A 33 -2.245 -0.292 -8.837 1.00 0.00 C ATOM 487 CE LYS A 33 -3.671 -0.315 -8.295 1.00 0.00 C ATOM 488 NZ LYS A 33 -4.404 0.936 -8.601 1.00 0.00 N ATOM 0 H LYS A 33 -1.029 -4.041 -5.715 1.00 0.00 H new ATOM 0 HA LYS A 33 0.794 -2.026 -6.788 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.197 -1.770 -6.399 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.143 -0.376 -6.530 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.400 -1.418 -8.794 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.840 -2.407 -8.642 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.769 0.646 -8.550 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.277 -0.313 -9.926 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.207 -1.162 -8.722 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.646 -0.465 -7.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.410 0.815 -8.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.010 1.716 -8.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.307 1.156 -9.613 1.00 0.00 H new ATOM 502 N GLY A 34 0.552 -0.629 -4.623 1.00 0.00 N ATOM 503 CA GLY A 34 0.692 -0.015 -3.350 1.00 0.00 C ATOM 504 C GLY A 34 0.601 1.454 -3.552 1.00 0.00 C ATOM 505 O GLY A 34 1.474 2.044 -4.205 1.00 0.00 O ATOM 0 H GLY A 34 0.902 -0.061 -5.394 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.088 -0.358 -2.671 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.647 -0.282 -2.898 1.00 0.00 H new ATOM 509 N GLU A 35 -0.461 2.049 -3.082 1.00 0.00 N ATOM 510 CA GLU A 35 -0.673 3.461 -3.287 1.00 0.00 C ATOM 511 C GLU A 35 -0.884 4.139 -1.967 1.00 0.00 C ATOM 512 O GLU A 35 -1.497 3.577 -1.060 1.00 0.00 O ATOM 513 CB GLU A 35 -1.836 3.719 -4.241 1.00 0.00 C ATOM 514 CG GLU A 35 -1.660 3.006 -5.570 1.00 0.00 C ATOM 515 CD GLU A 35 -2.721 3.313 -6.568 1.00 0.00 C ATOM 516 OE1 GLU A 35 -3.712 2.574 -6.653 1.00 0.00 O ATOM 517 OE2 GLU A 35 -2.566 4.279 -7.314 1.00 0.00 O ATOM 0 H GLU A 35 -1.196 1.580 -2.553 1.00 0.00 H new ATOM 0 HA GLU A 35 0.217 3.882 -3.755 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -2.765 3.390 -3.775 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.929 4.791 -4.416 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -0.691 3.277 -5.990 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -1.642 1.930 -5.394 1.00 0.00 H new ATOM 524 N CYS A 36 -0.373 5.316 -1.856 1.00 0.00 N ATOM 525 CA CYS A 36 -0.401 6.036 -0.624 1.00 0.00 C ATOM 526 C CYS A 36 -1.691 6.845 -0.545 1.00 0.00 C ATOM 527 O CYS A 36 -2.018 7.602 -1.474 1.00 0.00 O ATOM 528 CB CYS A 36 0.833 6.932 -0.558 1.00 0.00 C ATOM 529 SG CYS A 36 1.206 7.593 1.081 1.00 0.00 S ATOM 0 H CYS A 36 0.081 5.813 -2.623 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.381 5.356 0.228 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.695 6.365 -0.910 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.696 7.765 -1.247 1.00 0.00 H new ATOM 534 N GLU A 37 -2.424 6.677 0.535 1.00 0.00 N ATOM 535 CA GLU A 37 -3.711 7.319 0.708 1.00 0.00 C ATOM 536 C GLU A 37 -3.842 7.799 2.126 1.00 0.00 C ATOM 537 O GLU A 37 -3.121 7.334 3.010 1.00 0.00 O ATOM 538 CB GLU A 37 -4.862 6.344 0.440 1.00 0.00 C ATOM 539 CG GLU A 37 -4.904 5.741 -0.945 1.00 0.00 C ATOM 540 CD GLU A 37 -6.136 4.910 -1.141 1.00 0.00 C ATOM 541 OE1 GLU A 37 -7.093 5.388 -1.788 1.00 0.00 O ATOM 542 OE2 GLU A 37 -6.200 3.774 -0.632 1.00 0.00 O ATOM 0 H GLU A 37 -2.144 6.090 1.320 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.765 8.147 0.001 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -4.804 5.534 1.167 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.803 6.865 0.618 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -4.876 6.536 -1.691 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -4.019 5.125 -1.103 1.00 0.00 H new ATOM 549 N TYR A 38 -4.747 8.709 2.357 1.00 0.00 N ATOM 550 CA TYR A 38 -4.989 9.185 3.686 1.00 0.00 C ATOM 551 C TYR A 38 -5.673 8.122 4.495 1.00 0.00 C ATOM 552 O TYR A 38 -6.714 7.579 4.090 1.00 0.00 O ATOM 553 CB TYR A 38 -5.799 10.480 3.694 1.00 0.00 C ATOM 554 CG TYR A 38 -5.020 11.686 3.236 1.00 0.00 C ATOM 555 CD1 TYR A 38 -5.013 12.085 1.906 1.00 0.00 C ATOM 556 CD2 TYR A 38 -4.286 12.428 4.144 1.00 0.00 C ATOM 557 CE1 TYR A 38 -4.293 13.190 1.501 1.00 0.00 C ATOM 558 CE2 TYR A 38 -3.570 13.527 3.749 1.00 0.00 C ATOM 559 CZ TYR A 38 -3.573 13.907 2.431 1.00 0.00 C ATOM 560 OH TYR A 38 -2.856 15.008 2.044 1.00 0.00 O ATOM 0 H TYR A 38 -5.330 9.136 1.637 1.00 0.00 H new ATOM 0 HA TYR A 38 -4.024 9.413 4.139 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -6.671 10.357 3.052 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -6.170 10.660 4.703 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -5.579 11.522 1.178 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.277 12.135 5.184 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -4.294 13.490 0.464 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -3.004 14.093 4.474 1.00 0.00 H new ATOM 0 HH TYR A 38 -2.408 15.397 2.824 1.00 0.00 H new ATOM 570 N HIS A 39 -5.079 7.796 5.597 1.00 0.00 N ATOM 571 CA HIS A 39 -5.598 6.822 6.489 1.00 0.00 C ATOM 572 C HIS A 39 -5.764 7.500 7.828 1.00 0.00 C ATOM 573 O HIS A 39 -4.837 7.549 8.642 1.00 0.00 O ATOM 574 CB HIS A 39 -4.650 5.605 6.566 1.00 0.00 C ATOM 575 CG HIS A 39 -5.130 4.480 7.436 1.00 0.00 C ATOM 576 ND1 HIS A 39 -6.391 4.047 7.696 1.00 0.00 N flip ATOM 577 CD2 HIS A 39 -4.293 3.642 8.132 1.00 0.00 C flip ATOM 578 CE1 HIS A 39 -6.327 2.952 8.549 1.00 0.00 C flip ATOM 579 NE2 HIS A 39 -5.037 2.754 8.774 1.00 0.00 N flip ATOM 0 H HIS A 39 -4.200 8.211 5.905 1.00 0.00 H new ATOM 0 HA HIS A 39 -6.560 6.438 6.148 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -4.492 5.222 5.558 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.681 5.941 6.935 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.215 3.698 8.152 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -7.155 2.382 8.945 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -4.664 2.012 9.366 1.00 0.00 H new ATOM 587 N GLY A 40 -6.919 8.075 8.021 1.00 0.00 N ATOM 588 CA GLY A 40 -7.172 8.846 9.198 1.00 0.00 C ATOM 589 C GLY A 40 -6.549 10.222 9.073 1.00 0.00 C ATOM 590 O GLY A 40 -7.028 11.062 8.308 1.00 0.00 O ATOM 0 H GLY A 40 -7.703 8.021 7.371 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -8.247 8.939 9.355 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.766 8.334 10.070 1.00 0.00 H new ATOM 594 N ARG A 41 -5.483 10.443 9.785 1.00 0.00 N ATOM 595 CA ARG A 41 -4.760 11.695 9.725 1.00 0.00 C ATOM 596 C ARG A 41 -3.503 11.503 8.902 1.00 0.00 C ATOM 597 O ARG A 41 -3.177 12.316 8.035 1.00 0.00 O ATOM 598 CB ARG A 41 -4.386 12.165 11.128 1.00 0.00 C ATOM 599 CG ARG A 41 -3.671 13.505 11.162 1.00 0.00 C ATOM 600 CD ARG A 41 -3.293 13.890 12.578 1.00 0.00 C ATOM 601 NE ARG A 41 -4.463 13.980 13.453 1.00 0.00 N ATOM 602 CZ ARG A 41 -4.477 14.522 14.671 1.00 0.00 C ATOM 603 NH1 ARG A 41 -3.378 15.090 15.169 1.00 0.00 N ATOM 604 NH2 ARG A 41 -5.597 14.517 15.382 1.00 0.00 N ATOM 0 H ARG A 41 -5.083 9.761 10.429 1.00 0.00 H new ATOM 0 HA ARG A 41 -5.396 12.451 9.264 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.292 12.233 11.731 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.749 11.413 11.594 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -2.774 13.457 10.544 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.314 14.274 10.733 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -2.596 13.155 12.980 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.774 14.849 12.567 1.00 0.00 H new ATOM 0 HE ARG A 41 -5.340 13.596 13.102 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -2.520 15.112 14.617 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -3.395 15.503 16.102 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -6.444 14.099 14.996 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.611 14.931 16.314 1.00 0.00 H new ATOM 618 N GLU A 42 -2.808 10.421 9.177 1.00 0.00 N ATOM 619 CA GLU A 42 -1.588 10.094 8.483 1.00 0.00 C ATOM 620 C GLU A 42 -1.895 9.601 7.087 1.00 0.00 C ATOM 621 O GLU A 42 -3.014 9.170 6.792 1.00 0.00 O ATOM 622 CB GLU A 42 -0.804 9.019 9.245 1.00 0.00 C ATOM 623 CG GLU A 42 -0.354 9.446 10.625 1.00 0.00 C ATOM 624 CD GLU A 42 0.406 8.369 11.361 1.00 0.00 C ATOM 625 OE1 GLU A 42 -0.220 7.577 12.093 1.00 0.00 O ATOM 626 OE2 GLU A 42 1.653 8.317 11.255 1.00 0.00 O ATOM 0 H GLU A 42 -3.076 9.743 9.891 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.981 10.997 8.421 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.425 8.128 9.336 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.072 8.739 8.659 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.276 10.331 10.537 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.226 9.733 11.212 1.00 0.00 H new ATOM 633 N VAL A 43 -0.937 9.690 6.237 1.00 0.00 N ATOM 634 CA VAL A 43 -1.070 9.169 4.926 1.00 0.00 C ATOM 635 C VAL A 43 -0.278 7.862 4.911 1.00 0.00 C ATOM 636 O VAL A 43 0.900 7.826 5.294 1.00 0.00 O ATOM 637 CB VAL A 43 -0.599 10.200 3.833 1.00 0.00 C ATOM 638 CG1 VAL A 43 0.884 10.474 3.880 1.00 0.00 C ATOM 639 CG2 VAL A 43 -1.024 9.783 2.441 1.00 0.00 C ATOM 0 H VAL A 43 -0.036 10.127 6.432 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.113 8.978 4.673 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.103 11.136 4.076 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.146 11.192 3.103 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.148 10.883 4.855 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.431 9.546 3.716 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.679 10.522 1.718 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.589 8.812 2.203 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -2.111 9.714 2.398 1.00 0.00 H new ATOM 649 N HIS A 44 -0.931 6.798 4.574 1.00 0.00 N ATOM 650 CA HIS A 44 -0.327 5.503 4.634 1.00 0.00 C ATOM 651 C HIS A 44 -0.432 4.776 3.348 1.00 0.00 C ATOM 652 O HIS A 44 -1.243 5.108 2.486 1.00 0.00 O ATOM 653 CB HIS A 44 -0.857 4.654 5.802 1.00 0.00 C ATOM 654 CG HIS A 44 0.106 4.552 6.954 1.00 0.00 C ATOM 655 ND1 HIS A 44 0.030 3.595 7.945 1.00 0.00 N ATOM 656 CD2 HIS A 44 1.204 5.298 7.250 1.00 0.00 C ATOM 657 CE1 HIS A 44 1.047 3.778 8.781 1.00 0.00 C ATOM 658 NE2 HIS A 44 1.796 4.800 8.405 1.00 0.00 N ATOM 0 H HIS A 44 -1.898 6.800 4.249 1.00 0.00 H new ATOM 0 HA HIS A 44 0.732 5.677 4.825 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -1.793 5.084 6.158 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -1.084 3.652 5.439 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -0.684 2.871 8.023 1.00 0.00 H new ATOM 0 HD2 HIS A 44 1.559 6.143 6.679 1.00 0.00 H new ATOM 0 HE1 HIS A 44 1.237 3.171 9.654 1.00 0.00 H new ATOM 666 N CYS A 45 0.396 3.816 3.219 1.00 0.00 N ATOM 667 CA CYS A 45 0.489 3.032 2.051 1.00 0.00 C ATOM 668 C CYS A 45 -0.558 1.931 2.094 1.00 0.00 C ATOM 669 O CYS A 45 -0.659 1.209 3.089 1.00 0.00 O ATOM 670 CB CYS A 45 1.880 2.445 2.015 1.00 0.00 C ATOM 671 SG CYS A 45 2.238 1.464 0.571 1.00 0.00 S ATOM 0 H CYS A 45 1.053 3.543 3.950 1.00 0.00 H new ATOM 0 HA CYS A 45 0.311 3.630 1.157 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.604 3.258 2.074 1.00 0.00 H new ATOM 0 HB3 CYS A 45 2.022 1.827 2.902 1.00 0.00 H new ATOM 676 N HIS A 46 -1.362 1.834 1.067 1.00 0.00 N ATOM 677 CA HIS A 46 -2.360 0.803 0.985 1.00 0.00 C ATOM 678 C HIS A 46 -2.005 -0.183 -0.096 1.00 0.00 C ATOM 679 O HIS A 46 -1.770 0.189 -1.256 1.00 0.00 O ATOM 680 CB HIS A 46 -3.755 1.374 0.764 1.00 0.00 C ATOM 681 CG HIS A 46 -4.318 2.120 1.944 1.00 0.00 C ATOM 682 ND1 HIS A 46 -5.238 3.129 1.830 1.00 0.00 N ATOM 683 CD2 HIS A 46 -4.111 1.952 3.281 1.00 0.00 C ATOM 684 CE1 HIS A 46 -5.565 3.545 3.057 1.00 0.00 C ATOM 685 NE2 HIS A 46 -4.909 2.858 3.980 1.00 0.00 N ATOM 0 H HIS A 46 -1.343 2.466 0.267 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.377 0.283 1.943 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -3.727 2.045 -0.095 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -4.432 0.558 0.509 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -5.610 3.500 0.956 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.438 1.234 3.727 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.270 4.336 3.268 1.00 0.00 H new ATOM 693 N CYS A 47 -1.962 -1.422 0.282 1.00 0.00 N ATOM 694 CA CYS A 47 -1.548 -2.479 -0.592 1.00 0.00 C ATOM 695 C CYS A 47 -2.742 -3.151 -1.234 1.00 0.00 C ATOM 696 O CYS A 47 -3.590 -3.734 -0.544 1.00 0.00 O ATOM 697 CB CYS A 47 -0.755 -3.479 0.224 1.00 0.00 C ATOM 698 SG CYS A 47 0.550 -2.688 1.214 1.00 0.00 S ATOM 0 H CYS A 47 -2.217 -1.734 1.219 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.933 -2.073 -1.395 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.431 -4.021 0.886 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.305 -4.214 -0.444 1.00 0.00 H new ATOM 703 N TYR A 48 -2.807 -3.085 -2.538 1.00 0.00 N ATOM 704 CA TYR A 48 -3.892 -3.685 -3.277 1.00 0.00 C ATOM 705 C TYR A 48 -3.406 -4.964 -3.895 1.00 0.00 C ATOM 706 O TYR A 48 -2.265 -5.026 -4.394 1.00 0.00 O ATOM 707 CB TYR A 48 -4.378 -2.779 -4.406 1.00 0.00 C ATOM 708 CG TYR A 48 -4.800 -1.398 -3.993 1.00 0.00 C ATOM 709 CD1 TYR A 48 -6.039 -1.162 -3.417 1.00 0.00 C ATOM 710 CD2 TYR A 48 -3.968 -0.321 -4.213 1.00 0.00 C ATOM 711 CE1 TYR A 48 -6.427 0.117 -3.076 1.00 0.00 C ATOM 712 CE2 TYR A 48 -4.344 0.944 -3.870 1.00 0.00 C ATOM 713 CZ TYR A 48 -5.568 1.165 -3.303 1.00 0.00 C ATOM 714 OH TYR A 48 -5.944 2.451 -2.998 1.00 0.00 O ATOM 0 H TYR A 48 -2.112 -2.615 -3.119 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.715 -3.856 -2.583 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -3.582 -2.691 -5.145 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -5.220 -3.264 -4.901 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -6.708 -1.989 -3.233 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -3.001 -0.482 -4.665 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.397 0.293 -2.635 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.674 1.772 -4.047 1.00 0.00 H new ATOM 0 HH TYR A 48 -5.953 2.567 -2.025 1.00 0.00 H new ATOM 724 N GLY A 49 -4.229 -5.961 -3.878 1.00 0.00 N ATOM 725 CA GLY A 49 -3.868 -7.204 -4.480 1.00 0.00 C ATOM 726 C GLY A 49 -5.001 -8.162 -4.448 1.00 0.00 C ATOM 727 O GLY A 49 -6.148 -7.759 -4.202 1.00 0.00 O ATOM 0 H GLY A 49 -5.156 -5.940 -3.454 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.559 -7.036 -5.512 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.012 -7.630 -3.956 1.00 0.00 H new ATOM 731 N ASP A 50 -4.696 -9.414 -4.664 1.00 0.00 N ATOM 732 CA ASP A 50 -5.690 -10.468 -4.655 1.00 0.00 C ATOM 733 C ASP A 50 -5.997 -10.840 -3.225 1.00 0.00 C ATOM 734 O ASP A 50 -5.124 -11.347 -2.503 1.00 0.00 O ATOM 735 CB ASP A 50 -5.182 -11.687 -5.416 1.00 0.00 C ATOM 736 CG ASP A 50 -6.192 -12.808 -5.461 1.00 0.00 C ATOM 737 OD1 ASP A 50 -7.168 -12.703 -6.211 1.00 0.00 O ATOM 738 OD2 ASP A 50 -6.012 -13.832 -4.771 1.00 0.00 O ATOM 0 H ASP A 50 -3.748 -9.739 -4.853 1.00 0.00 H new ATOM 0 HA ASP A 50 -6.596 -10.114 -5.146 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -4.925 -11.394 -6.434 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -4.266 -12.047 -4.947 1.00 0.00 H new ATOM 743 N TYR A 51 -7.209 -10.578 -2.809 1.00 0.00 N ATOM 744 CA TYR A 51 -7.591 -10.769 -1.455 1.00 0.00 C ATOM 745 C TYR A 51 -8.040 -12.201 -1.253 1.00 0.00 C ATOM 746 O TYR A 51 -8.699 -12.800 -2.124 1.00 0.00 O ATOM 747 CB TYR A 51 -8.702 -9.774 -1.064 1.00 0.00 C ATOM 748 CG TYR A 51 -8.905 -9.630 0.434 1.00 0.00 C ATOM 749 CD1 TYR A 51 -9.749 -10.471 1.135 1.00 0.00 C ATOM 750 CD2 TYR A 51 -8.233 -8.652 1.144 1.00 0.00 C ATOM 751 CE1 TYR A 51 -9.917 -10.350 2.490 1.00 0.00 C ATOM 752 CE2 TYR A 51 -8.396 -8.520 2.501 1.00 0.00 C ATOM 753 CZ TYR A 51 -9.238 -9.375 3.168 1.00 0.00 C ATOM 754 OH TYR A 51 -9.399 -9.256 4.519 1.00 0.00 O ATOM 0 H TYR A 51 -7.953 -10.225 -3.411 1.00 0.00 H new ATOM 0 HA TYR A 51 -6.735 -10.579 -0.807 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -8.464 -8.796 -1.483 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -9.639 -10.096 -1.518 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -10.288 -11.241 0.603 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -7.568 -7.980 0.622 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -10.580 -11.019 3.018 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -7.866 -7.749 3.040 1.00 0.00 H new ATOM 0 HH TYR A 51 -8.847 -8.517 4.850 1.00 0.00 H new ATOM 764 N HIS A 52 -7.662 -12.739 -0.141 1.00 0.00 N ATOM 765 CA HIS A 52 -7.988 -14.086 0.220 1.00 0.00 C ATOM 766 C HIS A 52 -8.950 -14.054 1.412 1.00 0.00 C ATOM 767 O HIS A 52 -10.177 -13.988 1.189 1.00 0.00 O ATOM 768 CB HIS A 52 -6.688 -14.853 0.551 1.00 0.00 C ATOM 769 CG HIS A 52 -6.857 -16.324 0.830 1.00 0.00 C ATOM 770 ND1 HIS A 52 -6.573 -16.912 2.042 1.00 0.00 N ATOM 771 CD2 HIS A 52 -7.227 -17.333 0.008 1.00 0.00 C ATOM 772 CE1 HIS A 52 -6.768 -18.228 1.928 1.00 0.00 C ATOM 773 NE2 HIS A 52 -7.165 -18.539 0.708 1.00 0.00 N ATOM 774 OXT HIS A 52 -8.497 -14.078 2.577 1.00 0.00 O ATOM 0 H HIS A 52 -7.106 -12.248 0.559 1.00 0.00 H new ATOM 0 HA HIS A 52 -8.479 -14.604 -0.604 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -5.995 -14.736 -0.282 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.223 -14.387 1.420 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -7.523 -17.223 -1.025 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -6.621 -18.941 2.726 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -7.382 -19.469 0.350 1.00 0.00 H new TER 782 HIS A 52