USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 364 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 34 HIS : no HE2:sc= 1.15 K(o=1.2,f=-3.6!) USER MOD Single : A 1 PHE N :NH3+ -132:sc= 1.12 (180deg=0.0983) USER MOD Single : A 2 GLN : amide:sc= 1.05 K(o=1.1,f=-0.18) USER MOD Single : A 4 ASN : amide:sc= 0.442 X(o=0.44,f=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.18 X(o=-0.18,f=-0.011) USER MOD Single : A 18 SER OG : rot 170:sc= -0.207 USER MOD Single : A 21 ASN : amide:sc= -0.0117 K(o=-0.012,f=-0.75) USER MOD Single : A 22 THR OG1 : rot 74:sc= 1.51 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 110:sc= 0.0223 USER MOD Single : A 25 ASN : amide:sc= 1.43 K(o=1.4,f=-6.9!) USER MOD Single : A 28 MET CE :methyl 170:sc=-0.00597 (180deg=-0.134) USER MOD Single : A 33 LYS NZ :NH3+ -167:sc=-0.00129 (180deg=-0.0673) USER MOD Single : A 37 ASN : amide:sc= 1.06 K(o=1.1,f=-1.1) USER MOD Single : A 42 GLN : amide:sc= -0.809 K(o=-0.81,f=-3.6!) USER MOD Single : A 44 HIS : no HE2:sc= -0.432 K(o=-0.43,f=-1.9) USER MOD Single : A 51 HIS : no HE2:sc= 1.18 K(o=1.2,f=-4.5!) USER MOD Single : A 53 HIS : no HE2:sc= 0.833 K(o=0.83,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -15.089 5.482 4.534 1.00 0.00 N ATOM 2 CA PHE A 1 -13.799 4.918 4.095 1.00 0.00 C ATOM 3 C PHE A 1 -13.309 5.826 2.977 1.00 0.00 C ATOM 4 O PHE A 1 -13.964 5.875 1.947 1.00 0.00 O ATOM 5 CB PHE A 1 -13.956 3.461 3.637 1.00 0.00 C ATOM 6 CG PHE A 1 -15.271 2.801 4.011 1.00 0.00 C ATOM 7 CD1 PHE A 1 -15.430 2.183 5.267 1.00 0.00 C ATOM 8 CD2 PHE A 1 -16.362 2.882 3.124 1.00 0.00 C ATOM 9 CE1 PHE A 1 -16.682 1.664 5.639 1.00 0.00 C ATOM 10 CE2 PHE A 1 -17.614 2.364 3.499 1.00 0.00 C ATOM 11 CZ PHE A 1 -17.775 1.761 4.759 1.00 0.00 C ATOM 0 H1 PHE A 1 -15.103 5.551 5.572 1.00 0.00 H new ATOM 0 H2 PHE A 1 -15.212 6.429 4.122 1.00 0.00 H new ATOM 0 H3 PHE A 1 -15.864 4.864 4.218 1.00 0.00 H new ATOM 0 HA PHE A 1 -13.075 4.884 4.909 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -13.845 3.424 2.553 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -13.141 2.875 4.061 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -14.591 2.108 5.943 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -16.237 3.342 2.155 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -16.805 1.190 6.602 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -18.451 2.429 2.820 1.00 0.00 H new ATOM 0 HZ PHE A 1 -18.739 1.372 5.051 1.00 0.00 H new ATOM 23 N GLN A 2 -12.258 6.617 3.233 1.00 0.00 N ATOM 24 CA GLN A 2 -11.438 7.324 2.246 1.00 0.00 C ATOM 25 C GLN A 2 -10.306 8.015 3.028 1.00 0.00 C ATOM 26 O GLN A 2 -9.203 7.485 3.138 1.00 0.00 O ATOM 27 CB GLN A 2 -12.252 8.309 1.360 1.00 0.00 C ATOM 28 CG GLN A 2 -12.184 8.004 -0.151 1.00 0.00 C ATOM 29 CD GLN A 2 -13.445 7.335 -0.704 1.00 0.00 C ATOM 30 OE1 GLN A 2 -14.468 7.989 -0.879 1.00 0.00 O ATOM 31 NE2 GLN A 2 -13.391 6.053 -1.030 1.00 0.00 N ATOM 0 H GLN A 2 -11.942 6.789 4.187 1.00 0.00 H new ATOM 0 HA GLN A 2 -11.028 6.617 1.525 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -13.295 8.288 1.677 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -11.887 9.321 1.532 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -12.010 8.934 -0.692 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -11.327 7.358 -0.344 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -12.532 5.524 -0.878 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -14.208 5.594 -1.433 1.00 0.00 H new ATOM 40 N GLY A 3 -10.604 9.164 3.650 1.00 0.00 N ATOM 41 CA GLY A 3 -9.603 10.023 4.278 1.00 0.00 C ATOM 42 C GLY A 3 -9.223 9.588 5.691 1.00 0.00 C ATOM 43 O GLY A 3 -8.101 9.837 6.112 1.00 0.00 O ATOM 0 H GLY A 3 -11.556 9.522 3.729 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.707 10.036 3.658 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -9.982 11.044 4.311 1.00 0.00 H new ATOM 47 N ASN A 4 -10.116 8.913 6.426 1.00 0.00 N ATOM 48 CA ASN A 4 -9.759 8.360 7.732 1.00 0.00 C ATOM 49 C ASN A 4 -8.679 7.274 7.690 1.00 0.00 C ATOM 50 O ASN A 4 -7.815 7.314 8.565 1.00 0.00 O ATOM 51 CB ASN A 4 -10.972 7.892 8.555 1.00 0.00 C ATOM 52 CG ASN A 4 -10.845 8.322 10.016 1.00 0.00 C ATOM 53 OD1 ASN A 4 -11.797 8.816 10.604 1.00 0.00 O ATOM 54 ND2 ASN A 4 -9.682 8.125 10.628 1.00 0.00 N ATOM 0 H ASN A 4 -11.080 8.740 6.140 1.00 0.00 H new ATOM 0 HA ASN A 4 -9.319 9.212 8.250 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.886 8.306 8.129 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -11.057 6.807 8.498 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -9.570 8.387 11.607 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -8.901 7.711 10.118 1.00 0.00 H new ATOM 61 N PRO A 5 -8.717 6.297 6.761 1.00 0.00 N ATOM 62 CA PRO A 5 -7.573 5.433 6.500 1.00 0.00 C ATOM 63 C PRO A 5 -6.417 6.208 5.848 1.00 0.00 C ATOM 64 O PRO A 5 -5.292 6.105 6.335 1.00 0.00 O ATOM 65 CB PRO A 5 -8.116 4.281 5.657 1.00 0.00 C ATOM 66 CG PRO A 5 -9.415 4.768 5.051 1.00 0.00 C ATOM 67 CD PRO A 5 -9.892 5.839 6.025 1.00 0.00 C ATOM 0 HA PRO A 5 -7.128 5.040 7.414 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.406 4.001 4.879 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.282 3.396 6.271 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -9.262 5.176 4.052 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -10.141 3.960 4.958 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.360 6.666 5.491 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.641 5.435 6.706 1.00 0.00 H new ATOM 75 N CYS A 6 -6.651 6.979 4.774 1.00 0.00 N ATOM 76 CA CYS A 6 -5.572 7.703 4.099 1.00 0.00 C ATOM 77 C CYS A 6 -5.395 9.105 4.686 1.00 0.00 C ATOM 78 O CYS A 6 -5.731 10.102 4.046 1.00 0.00 O ATOM 79 CB CYS A 6 -5.769 7.729 2.577 1.00 0.00 C ATOM 80 SG CYS A 6 -5.140 6.282 1.683 1.00 0.00 S ATOM 0 H CYS A 6 -7.573 7.114 4.360 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.644 7.160 4.281 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.834 7.829 2.368 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.281 8.620 2.180 1.00 0.00 H new ATOM 85 N GLU A 7 -4.773 9.167 5.866 1.00 0.00 N ATOM 86 CA GLU A 7 -4.130 10.371 6.380 1.00 0.00 C ATOM 87 C GLU A 7 -2.717 9.940 6.782 1.00 0.00 C ATOM 88 O GLU A 7 -2.549 9.208 7.757 1.00 0.00 O ATOM 89 CB GLU A 7 -4.944 11.004 7.526 1.00 0.00 C ATOM 90 CG GLU A 7 -4.766 12.529 7.600 1.00 0.00 C ATOM 91 CD GLU A 7 -3.306 12.961 7.762 1.00 0.00 C ATOM 92 OE1 GLU A 7 -2.619 13.038 6.717 1.00 0.00 O ATOM 93 OE2 GLU A 7 -2.896 13.203 8.918 1.00 0.00 O ATOM 0 H GLU A 7 -4.703 8.369 6.497 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.078 11.165 5.635 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -6.000 10.771 7.390 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.639 10.559 8.473 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -5.173 12.980 6.695 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -5.347 12.916 8.437 1.00 0.00 H new ATOM 100 N CYS A 8 -1.724 10.269 5.948 1.00 0.00 N ATOM 101 CA CYS A 8 -0.335 9.851 6.086 1.00 0.00 C ATOM 102 C CYS A 8 0.536 10.655 5.107 1.00 0.00 C ATOM 103 O CYS A 8 -0.002 11.277 4.187 1.00 0.00 O ATOM 104 CB CYS A 8 -0.230 8.340 5.815 1.00 0.00 C ATOM 105 SG CYS A 8 0.351 7.401 7.248 1.00 0.00 S ATOM 0 H CYS A 8 -1.878 10.857 5.129 1.00 0.00 H new ATOM 0 HA CYS A 8 0.020 10.043 7.098 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.207 7.962 5.512 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.449 8.173 4.979 1.00 0.00 H new ATOM 110 N PRO A 9 1.875 10.646 5.258 1.00 0.00 N ATOM 111 CA PRO A 9 2.755 11.427 4.403 1.00 0.00 C ATOM 112 C PRO A 9 2.928 10.749 3.041 1.00 0.00 C ATOM 113 O PRO A 9 2.816 9.526 2.911 1.00 0.00 O ATOM 114 CB PRO A 9 4.081 11.492 5.166 1.00 0.00 C ATOM 115 CG PRO A 9 4.123 10.157 5.911 1.00 0.00 C ATOM 116 CD PRO A 9 2.654 9.872 6.218 1.00 0.00 C ATOM 0 HA PRO A 9 2.359 12.421 4.194 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.929 11.603 4.490 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.109 12.337 5.853 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.565 9.370 5.300 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.717 10.225 6.822 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.437 8.808 6.126 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.408 10.160 7.240 1.00 0.00 H new ATOM 124 N ARG A 10 3.334 11.527 2.031 1.00 0.00 N ATOM 125 CA ARG A 10 3.719 11.010 0.714 1.00 0.00 C ATOM 126 C ARG A 10 5.143 10.424 0.760 1.00 0.00 C ATOM 127 O ARG A 10 5.955 10.670 -0.125 1.00 0.00 O ATOM 128 CB ARG A 10 3.607 12.140 -0.329 1.00 0.00 C ATOM 129 CG ARG A 10 2.171 12.648 -0.548 1.00 0.00 C ATOM 130 CD ARG A 10 2.144 13.909 -1.426 1.00 0.00 C ATOM 131 NE ARG A 10 2.726 13.680 -2.762 1.00 0.00 N ATOM 132 CZ ARG A 10 3.119 14.626 -3.629 1.00 0.00 C ATOM 133 NH1 ARG A 10 2.943 15.919 -3.352 1.00 0.00 N ATOM 134 NH2 ARG A 10 3.692 14.273 -4.780 1.00 0.00 N ATOM 0 H ARG A 10 3.405 12.542 2.106 1.00 0.00 H new ATOM 0 HA ARG A 10 3.045 10.203 0.426 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.233 12.975 -0.014 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.005 11.784 -1.279 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.575 11.865 -1.017 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.710 12.865 0.416 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.114 14.250 -1.535 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.693 14.707 -0.926 1.00 0.00 H new ATOM 0 HE ARG A 10 2.841 12.710 -3.055 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.506 16.197 -2.474 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.246 16.629 -4.019 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.830 13.287 -4.999 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.992 14.989 -5.441 1.00 0.00 H new ATOM 148 N ALA A 11 5.458 9.666 1.811 1.00 0.00 N ATOM 149 CA ALA A 11 6.669 8.915 1.993 1.00 0.00 C ATOM 150 C ALA A 11 6.764 7.781 0.980 1.00 0.00 C ATOM 151 O ALA A 11 5.849 6.964 0.900 1.00 0.00 O ATOM 152 CB ALA A 11 6.738 8.401 3.432 1.00 0.00 C ATOM 0 H ALA A 11 4.822 9.564 2.602 1.00 0.00 H new ATOM 0 HA ALA A 11 7.527 9.565 1.819 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.657 7.831 3.571 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.727 9.246 4.121 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.879 7.760 3.631 1.00 0.00 H new ATOM 158 N LEU A 12 7.868 7.712 0.234 1.00 0.00 N ATOM 159 CA LEU A 12 8.182 6.656 -0.723 1.00 0.00 C ATOM 160 C LEU A 12 8.870 5.455 -0.036 1.00 0.00 C ATOM 161 O LEU A 12 9.822 4.874 -0.560 1.00 0.00 O ATOM 162 CB LEU A 12 9.073 7.317 -1.792 1.00 0.00 C ATOM 163 CG LEU A 12 8.331 8.062 -2.914 1.00 0.00 C ATOM 164 CD1 LEU A 12 7.711 7.087 -3.926 1.00 0.00 C ATOM 165 CD2 LEU A 12 7.267 9.067 -2.463 1.00 0.00 C ATOM 0 H LEU A 12 8.598 8.423 0.285 1.00 0.00 H new ATOM 0 HA LEU A 12 7.283 6.238 -1.175 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.743 8.020 -1.296 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.698 6.547 -2.244 1.00 0.00 H new ATOM 0 HG LEU A 12 9.118 8.654 -3.381 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.195 7.650 -4.704 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.497 6.482 -4.377 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.000 6.437 -3.416 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.811 9.531 -3.338 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.501 8.551 -1.885 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.731 9.836 -1.845 1.00 0.00 H new ATOM 177 N HIS A 13 8.379 5.034 1.130 1.00 0.00 N ATOM 178 CA HIS A 13 8.884 3.873 1.864 1.00 0.00 C ATOM 179 C HIS A 13 8.245 2.586 1.313 1.00 0.00 C ATOM 180 O HIS A 13 7.502 1.921 2.027 1.00 0.00 O ATOM 181 CB HIS A 13 8.620 4.067 3.369 1.00 0.00 C ATOM 182 CG HIS A 13 9.267 5.291 3.978 1.00 0.00 C ATOM 183 ND1 HIS A 13 10.376 5.964 3.507 1.00 0.00 N ATOM 184 CD2 HIS A 13 8.859 5.922 5.123 1.00 0.00 C ATOM 185 CE1 HIS A 13 10.617 6.984 4.349 1.00 0.00 C ATOM 186 NE2 HIS A 13 9.716 7.003 5.343 1.00 0.00 N ATOM 0 H HIS A 13 7.603 5.500 1.600 1.00 0.00 H new ATOM 0 HA HIS A 13 9.961 3.777 1.728 1.00 0.00 H new ATOM 0 HB2 HIS A 13 7.543 4.126 3.529 1.00 0.00 H new ATOM 0 HB3 HIS A 13 8.974 3.184 3.902 1.00 0.00 H new ATOM 0 HD2 HIS A 13 8.024 5.635 5.745 1.00 0.00 H new ATOM 0 HE1 HIS A 13 11.426 7.692 4.240 1.00 0.00 H new ATOM 0 HE2 HIS A 13 9.667 7.675 6.109 1.00 0.00 H new ATOM 194 N ARG A 14 8.497 2.267 0.036 1.00 0.00 N ATOM 195 CA ARG A 14 7.751 1.276 -0.754 1.00 0.00 C ATOM 196 C ARG A 14 7.642 -0.110 -0.119 1.00 0.00 C ATOM 197 O ARG A 14 8.624 -0.649 0.388 1.00 0.00 O ATOM 198 CB ARG A 14 8.397 1.123 -2.132 1.00 0.00 C ATOM 199 CG ARG A 14 7.958 2.242 -3.077 1.00 0.00 C ATOM 200 CD ARG A 14 8.735 2.200 -4.393 1.00 0.00 C ATOM 201 NE ARG A 14 8.664 0.897 -5.091 1.00 0.00 N ATOM 202 CZ ARG A 14 9.133 0.716 -6.343 1.00 0.00 C ATOM 203 NH1 ARG A 14 9.612 1.758 -7.020 1.00 0.00 N ATOM 204 NH2 ARG A 14 9.153 -0.466 -6.957 1.00 0.00 N ATOM 0 H ARG A 14 9.250 2.706 -0.493 1.00 0.00 H new ATOM 0 HA ARG A 14 6.736 1.670 -0.815 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.482 1.134 -2.031 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.126 0.157 -2.558 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.891 2.151 -3.280 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.109 3.208 -2.594 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.352 2.977 -5.055 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.780 2.438 -4.194 1.00 0.00 H new ATOM 0 HE ARG A 14 8.244 0.104 -4.606 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.622 2.684 -6.591 1.00 0.00 H new ATOM 0 HH12 ARG A 14 9.969 1.631 -7.967 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.801 -1.295 -6.479 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.520 -0.542 -7.906 1.00 0.00 H new ATOM 218 N VAL A 15 6.459 -0.721 -0.258 1.00 0.00 N ATOM 219 CA VAL A 15 6.123 -2.050 0.261 1.00 0.00 C ATOM 220 C VAL A 15 5.156 -2.755 -0.673 1.00 0.00 C ATOM 221 O VAL A 15 4.649 -2.111 -1.578 1.00 0.00 O ATOM 222 CB VAL A 15 5.449 -1.944 1.630 1.00 0.00 C ATOM 223 CG1 VAL A 15 6.302 -1.132 2.583 1.00 0.00 C ATOM 224 CG2 VAL A 15 4.041 -1.327 1.576 1.00 0.00 C ATOM 0 H VAL A 15 5.681 -0.286 -0.754 1.00 0.00 H new ATOM 0 HA VAL A 15 7.054 -2.611 0.343 1.00 0.00 H new ATOM 0 HB VAL A 15 5.345 -2.969 1.986 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.806 -1.068 3.551 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.272 -1.614 2.704 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.443 -0.129 2.181 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.624 -1.283 2.582 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.101 -0.320 1.164 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.399 -1.940 0.944 1.00 0.00 H new ATOM 234 N CYS A 16 4.782 -4.009 -0.406 1.00 0.00 N ATOM 235 CA CYS A 16 3.769 -4.699 -1.185 1.00 0.00 C ATOM 236 C CYS A 16 2.654 -5.236 -0.306 1.00 0.00 C ATOM 237 O CYS A 16 2.892 -5.641 0.835 1.00 0.00 O ATOM 238 CB CYS A 16 4.466 -5.791 -1.978 1.00 0.00 C ATOM 239 SG CYS A 16 3.400 -6.821 -2.990 1.00 0.00 S ATOM 0 H CYS A 16 5.174 -4.566 0.353 1.00 0.00 H new ATOM 0 HA CYS A 16 3.281 -4.007 -1.872 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.211 -5.326 -2.624 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.005 -6.433 -1.281 1.00 0.00 H new ATOM 244 N GLY A 17 1.437 -5.233 -0.860 1.00 0.00 N ATOM 245 CA GLY A 17 0.333 -5.982 -0.300 1.00 0.00 C ATOM 246 C GLY A 17 0.162 -7.329 -0.971 1.00 0.00 C ATOM 247 O GLY A 17 0.636 -7.561 -2.078 1.00 0.00 O ATOM 0 H GLY A 17 1.201 -4.711 -1.704 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.498 -6.127 0.768 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.586 -5.406 -0.405 1.00 0.00 H new ATOM 251 N SER A 18 -0.590 -8.200 -0.303 1.00 0.00 N ATOM 252 CA SER A 18 -0.975 -9.535 -0.760 1.00 0.00 C ATOM 253 C SER A 18 -1.633 -9.567 -2.138 1.00 0.00 C ATOM 254 O SER A 18 -1.686 -10.617 -2.774 1.00 0.00 O ATOM 255 CB SER A 18 -1.869 -10.158 0.311 1.00 0.00 C ATOM 256 OG SER A 18 -3.114 -9.500 0.396 1.00 0.00 O ATOM 0 H SER A 18 -0.967 -7.984 0.620 1.00 0.00 H new ATOM 0 HA SER A 18 -0.065 -10.120 -0.894 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.029 -11.212 0.084 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.366 -10.112 1.277 1.00 0.00 H new ATOM 0 HG SER A 18 -3.718 -10.016 0.969 1.00 0.00 H new ATOM 262 N ASP A 19 -2.048 -8.401 -2.624 1.00 0.00 N ATOM 263 CA ASP A 19 -2.505 -8.127 -3.967 1.00 0.00 C ATOM 264 C ASP A 19 -1.392 -8.340 -5.015 1.00 0.00 C ATOM 265 O ASP A 19 -1.691 -8.350 -6.207 1.00 0.00 O ATOM 266 CB ASP A 19 -2.966 -6.651 -4.023 1.00 0.00 C ATOM 267 CG ASP A 19 -3.752 -6.168 -2.796 1.00 0.00 C ATOM 268 OD1 ASP A 19 -3.078 -5.969 -1.757 1.00 0.00 O ATOM 269 OD2 ASP A 19 -4.987 -5.987 -2.904 1.00 0.00 O ATOM 0 H ASP A 19 -2.072 -7.566 -2.039 1.00 0.00 H new ATOM 0 HA ASP A 19 -3.317 -8.815 -4.202 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.088 -6.017 -4.146 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -3.585 -6.513 -4.909 1.00 0.00 H new ATOM 274 N GLY A 20 -0.110 -8.432 -4.610 1.00 0.00 N ATOM 275 CA GLY A 20 1.049 -8.281 -5.477 1.00 0.00 C ATOM 276 C GLY A 20 1.351 -6.806 -5.752 1.00 0.00 C ATOM 277 O GLY A 20 2.374 -6.499 -6.353 1.00 0.00 O ATOM 0 H GLY A 20 0.143 -8.619 -3.640 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.916 -8.751 -5.013 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.871 -8.799 -6.419 1.00 0.00 H new ATOM 281 N ASN A 21 0.445 -5.902 -5.359 1.00 0.00 N ATOM 282 CA ASN A 21 0.481 -4.490 -5.612 1.00 0.00 C ATOM 283 C ASN A 21 1.487 -3.817 -4.688 1.00 0.00 C ATOM 284 O ASN A 21 1.280 -3.832 -3.466 1.00 0.00 O ATOM 285 CB ASN A 21 -0.933 -3.895 -5.484 1.00 0.00 C ATOM 286 CG ASN A 21 -1.141 -2.648 -6.335 1.00 0.00 C ATOM 287 OD1 ASN A 21 -0.219 -2.083 -6.906 1.00 0.00 O ATOM 288 ND2 ASN A 21 -2.393 -2.233 -6.485 1.00 0.00 N ATOM 0 H ASN A 21 -0.379 -6.174 -4.822 1.00 0.00 H new ATOM 0 HA ASN A 21 0.815 -4.307 -6.633 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.665 -4.650 -5.772 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.123 -3.649 -4.439 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.597 -1.432 -7.083 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.151 -2.715 -6.002 1.00 0.00 H new ATOM 295 N THR A 22 2.570 -3.244 -5.219 1.00 0.00 N ATOM 296 CA THR A 22 3.395 -2.356 -4.426 1.00 0.00 C ATOM 297 C THR A 22 2.594 -1.098 -4.064 1.00 0.00 C ATOM 298 O THR A 22 1.833 -0.568 -4.872 1.00 0.00 O ATOM 299 CB THR A 22 4.733 -2.061 -5.117 1.00 0.00 C ATOM 300 OG1 THR A 22 5.310 -3.307 -5.442 1.00 0.00 O ATOM 301 CG2 THR A 22 5.756 -1.296 -4.266 1.00 0.00 C ATOM 0 H THR A 22 2.885 -3.381 -6.179 1.00 0.00 H new ATOM 0 HA THR A 22 3.665 -2.846 -3.490 1.00 0.00 H new ATOM 0 HB THR A 22 4.508 -1.424 -5.972 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.831 -3.701 -6.201 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.666 -1.138 -4.845 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.339 -0.332 -3.975 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.991 -1.874 -3.372 1.00 0.00 H new ATOM 309 N TYR A 23 2.818 -0.580 -2.858 1.00 0.00 N ATOM 310 CA TYR A 23 2.276 0.660 -2.343 1.00 0.00 C ATOM 311 C TYR A 23 3.463 1.545 -1.981 1.00 0.00 C ATOM 312 O TYR A 23 4.503 1.042 -1.545 1.00 0.00 O ATOM 313 CB TYR A 23 1.414 0.367 -1.106 1.00 0.00 C ATOM 314 CG TYR A 23 0.068 -0.283 -1.382 1.00 0.00 C ATOM 315 CD1 TYR A 23 -0.056 -1.686 -1.445 1.00 0.00 C ATOM 316 CD2 TYR A 23 -1.075 0.524 -1.540 1.00 0.00 C ATOM 317 CE1 TYR A 23 -1.315 -2.279 -1.663 1.00 0.00 C ATOM 318 CE2 TYR A 23 -2.335 -0.058 -1.758 1.00 0.00 C ATOM 319 CZ TYR A 23 -2.459 -1.465 -1.827 1.00 0.00 C ATOM 320 OH TYR A 23 -3.674 -2.031 -2.069 1.00 0.00 O ATOM 0 H TYR A 23 3.419 -1.048 -2.180 1.00 0.00 H new ATOM 0 HA TYR A 23 1.643 1.159 -3.077 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.980 -0.281 -0.436 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.243 1.303 -0.575 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.818 -2.309 -1.326 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.982 1.599 -1.493 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.406 -3.354 -1.705 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.207 0.568 -1.873 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.351 -1.328 -2.154 1.00 0.00 H new ATOM 330 N SER A 24 3.305 2.866 -2.129 1.00 0.00 N ATOM 331 CA SER A 24 4.365 3.838 -1.881 1.00 0.00 C ATOM 332 C SER A 24 4.866 3.802 -0.436 1.00 0.00 C ATOM 333 O SER A 24 6.004 4.184 -0.194 1.00 0.00 O ATOM 334 CB SER A 24 3.869 5.247 -2.220 1.00 0.00 C ATOM 335 OG SER A 24 3.115 5.236 -3.419 1.00 0.00 O ATOM 0 H SER A 24 2.427 3.290 -2.428 1.00 0.00 H new ATOM 0 HA SER A 24 5.204 3.571 -2.523 1.00 0.00 H new ATOM 0 HB2 SER A 24 3.257 5.629 -1.403 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.719 5.922 -2.325 1.00 0.00 H new ATOM 0 HG SER A 24 2.170 5.394 -3.213 1.00 0.00 H new ATOM 341 N ASN A 25 4.046 3.316 0.503 1.00 0.00 N ATOM 342 CA ASN A 25 4.353 3.108 1.910 1.00 0.00 C ATOM 343 C ASN A 25 3.287 2.173 2.493 1.00 0.00 C ATOM 344 O ASN A 25 2.210 2.035 1.900 1.00 0.00 O ATOM 345 CB ASN A 25 4.405 4.455 2.660 1.00 0.00 C ATOM 346 CG ASN A 25 3.160 5.307 2.475 1.00 0.00 C ATOM 347 OD1 ASN A 25 2.088 4.933 2.933 1.00 0.00 O ATOM 348 ND2 ASN A 25 3.292 6.461 1.839 1.00 0.00 N ATOM 0 H ASN A 25 3.090 3.042 0.278 1.00 0.00 H new ATOM 0 HA ASN A 25 5.336 2.650 2.023 1.00 0.00 H new ATOM 0 HB2 ASN A 25 4.548 4.263 3.723 1.00 0.00 H new ATOM 0 HB3 ASN A 25 5.274 5.018 2.318 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.484 7.072 1.717 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.202 6.739 1.471 1.00 0.00 H new ATOM 355 N PRO A 26 3.548 1.526 3.646 1.00 0.00 N ATOM 356 CA PRO A 26 2.601 0.587 4.236 1.00 0.00 C ATOM 357 C PRO A 26 1.360 1.291 4.796 1.00 0.00 C ATOM 358 O PRO A 26 0.334 0.643 5.009 1.00 0.00 O ATOM 359 CB PRO A 26 3.401 -0.187 5.287 1.00 0.00 C ATOM 360 CG PRO A 26 4.501 0.776 5.707 1.00 0.00 C ATOM 361 CD PRO A 26 4.771 1.586 4.444 1.00 0.00 C ATOM 0 HA PRO A 26 2.186 -0.097 3.495 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.776 -0.470 6.134 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.814 -1.107 4.874 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.182 1.414 6.532 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.393 0.245 6.041 1.00 0.00 H new ATOM 0 HD2 PRO A 26 5.024 2.617 4.691 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.616 1.174 3.892 1.00 0.00 H new ATOM 369 N CYS A 27 1.414 2.619 4.960 1.00 0.00 N ATOM 370 CA CYS A 27 0.262 3.412 5.341 1.00 0.00 C ATOM 371 C CYS A 27 -0.783 3.432 4.224 1.00 0.00 C ATOM 372 O CYS A 27 -1.967 3.319 4.512 1.00 0.00 O ATOM 373 CB CYS A 27 0.691 4.828 5.721 1.00 0.00 C ATOM 374 SG CYS A 27 -0.434 5.561 6.928 1.00 0.00 S ATOM 0 H CYS A 27 2.265 3.165 4.829 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.199 2.951 6.215 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.701 4.805 6.131 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.723 5.451 4.827 1.00 0.00 H new ATOM 379 N MET A 28 -0.374 3.534 2.955 1.00 0.00 N ATOM 380 CA MET A 28 -1.301 3.460 1.822 1.00 0.00 C ATOM 381 C MET A 28 -1.954 2.074 1.717 1.00 0.00 C ATOM 382 O MET A 28 -3.155 1.993 1.461 1.00 0.00 O ATOM 383 CB MET A 28 -0.604 3.845 0.512 1.00 0.00 C ATOM 384 CG MET A 28 -0.334 5.353 0.453 1.00 0.00 C ATOM 385 SD MET A 28 0.565 5.918 -1.016 1.00 0.00 S ATOM 386 CE MET A 28 -0.587 5.467 -2.342 1.00 0.00 C ATOM 0 H MET A 28 0.601 3.669 2.686 1.00 0.00 H new ATOM 0 HA MET A 28 -2.097 4.183 2.002 1.00 0.00 H new ATOM 0 HB2 MET A 28 0.336 3.300 0.423 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.225 3.550 -0.334 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.288 5.879 0.501 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.233 5.640 1.339 1.00 0.00 H new ATOM 0 HE1 MET A 28 -0.253 5.910 -3.280 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.618 4.382 -2.443 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.583 5.838 -2.100 1.00 0.00 H new ATOM 396 N LEU A 29 -1.192 0.997 1.959 1.00 0.00 N ATOM 397 CA LEU A 29 -1.711 -0.367 2.067 1.00 0.00 C ATOM 398 C LEU A 29 -2.741 -0.443 3.168 1.00 0.00 C ATOM 399 O LEU A 29 -3.907 -0.717 2.919 1.00 0.00 O ATOM 400 CB LEU A 29 -0.546 -1.336 2.291 1.00 0.00 C ATOM 401 CG LEU A 29 -0.733 -2.730 2.918 1.00 0.00 C ATOM 402 CD1 LEU A 29 0.346 -3.629 2.298 1.00 0.00 C ATOM 403 CD2 LEU A 29 -0.612 -2.825 4.447 1.00 0.00 C ATOM 0 H LEU A 29 -0.182 1.055 2.087 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.211 -0.654 1.142 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.080 -1.493 1.318 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.180 -0.811 2.911 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.762 -3.024 2.708 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.261 -4.635 2.708 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.212 -3.665 1.217 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.332 -3.226 2.528 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.764 -3.858 4.761 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.380 -2.495 4.755 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.366 -2.190 4.912 1.00 0.00 H new ATOM 415 N THR A 30 -2.317 -0.197 4.398 1.00 0.00 N ATOM 416 CA THR A 30 -3.239 -0.342 5.515 1.00 0.00 C ATOM 417 C THR A 30 -4.430 0.604 5.358 1.00 0.00 C ATOM 418 O THR A 30 -5.527 0.237 5.773 1.00 0.00 O ATOM 419 CB THR A 30 -2.513 -0.173 6.844 1.00 0.00 C ATOM 420 OG1 THR A 30 -3.082 -1.004 7.835 1.00 0.00 O ATOM 421 CG2 THR A 30 -2.530 1.267 7.315 1.00 0.00 C ATOM 0 H THR A 30 -1.371 0.095 4.645 1.00 0.00 H new ATOM 0 HA THR A 30 -3.643 -1.354 5.512 1.00 0.00 H new ATOM 0 HB THR A 30 -1.476 -0.466 6.681 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.601 -0.882 8.680 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.002 1.345 8.266 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.039 1.898 6.574 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.561 1.595 7.445 1.00 0.00 H new ATOM 429 N CYS A 31 -4.233 1.788 4.753 1.00 0.00 N ATOM 430 CA CYS A 31 -5.304 2.680 4.406 1.00 0.00 C ATOM 431 C CYS A 31 -6.303 1.896 3.570 1.00 0.00 C ATOM 432 O CYS A 31 -7.374 1.583 4.070 1.00 0.00 O ATOM 433 CB CYS A 31 -4.825 3.945 3.663 1.00 0.00 C ATOM 434 SG CYS A 31 -6.062 4.698 2.551 1.00 0.00 S ATOM 0 H CYS A 31 -3.309 2.137 4.497 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.767 3.048 5.322 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.520 4.688 4.400 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.939 3.693 3.080 1.00 0.00 H new ATOM 439 N ALA A 32 -5.914 1.529 2.344 1.00 0.00 N ATOM 440 CA ALA A 32 -6.662 0.697 1.411 1.00 0.00 C ATOM 441 C ALA A 32 -7.399 -0.425 2.126 1.00 0.00 C ATOM 442 O ALA A 32 -8.581 -0.655 1.893 1.00 0.00 O ATOM 443 CB ALA A 32 -5.734 0.156 0.337 1.00 0.00 C ATOM 0 H ALA A 32 -5.017 1.825 1.960 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.420 1.317 0.933 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.302 -0.465 -0.356 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.283 0.986 -0.206 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.950 -0.442 0.801 1.00 0.00 H new ATOM 449 N LYS A 33 -6.642 -1.174 2.920 1.00 0.00 N ATOM 450 CA LYS A 33 -7.073 -2.336 3.675 1.00 0.00 C ATOM 451 C LYS A 33 -8.327 -2.014 4.466 1.00 0.00 C ATOM 452 O LYS A 33 -9.387 -2.589 4.217 1.00 0.00 O ATOM 453 CB LYS A 33 -5.918 -2.843 4.543 1.00 0.00 C ATOM 454 CG LYS A 33 -6.263 -4.211 5.110 1.00 0.00 C ATOM 455 CD LYS A 33 -5.063 -4.824 5.810 1.00 0.00 C ATOM 456 CE LYS A 33 -5.553 -6.005 6.646 1.00 0.00 C ATOM 457 NZ LYS A 33 -6.207 -5.599 7.909 1.00 0.00 N ATOM 0 H LYS A 33 -5.652 -0.971 3.059 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.341 -3.148 2.999 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.005 -2.904 3.950 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.725 -2.141 5.354 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.092 -4.120 5.812 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.596 -4.869 4.307 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.325 -5.155 5.080 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.574 -4.085 6.445 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.255 -6.593 6.055 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.708 -6.654 6.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.317 -6.429 8.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.622 -4.886 8.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.143 -5.196 7.701 1.00 0.00 H new ATOM 471 N HIS A 34 -8.189 -1.072 5.394 1.00 0.00 N ATOM 472 CA HIS A 34 -9.267 -0.586 6.232 1.00 0.00 C ATOM 473 C HIS A 34 -10.326 0.170 5.430 1.00 0.00 C ATOM 474 O HIS A 34 -11.472 0.253 5.866 1.00 0.00 O ATOM 475 CB HIS A 34 -8.653 0.343 7.273 1.00 0.00 C ATOM 476 CG HIS A 34 -7.806 -0.399 8.281 1.00 0.00 C ATOM 477 ND1 HIS A 34 -6.446 -0.579 8.189 1.00 0.00 N ATOM 478 CD2 HIS A 34 -8.241 -1.114 9.364 1.00 0.00 C ATOM 479 CE1 HIS A 34 -6.066 -1.379 9.195 1.00 0.00 C ATOM 480 NE2 HIS A 34 -7.127 -1.744 9.932 1.00 0.00 N ATOM 0 H HIS A 34 -7.297 -0.616 5.585 1.00 0.00 H new ATOM 0 HA HIS A 34 -9.768 -1.435 6.696 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -8.042 1.093 6.771 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.448 0.877 7.794 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -5.834 -0.175 7.480 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -9.260 -1.180 9.717 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -5.049 -1.687 9.386 1.00 0.00 H new ATOM 488 N GLU A 35 -9.937 0.744 4.291 1.00 0.00 N ATOM 489 CA GLU A 35 -10.837 1.494 3.426 1.00 0.00 C ATOM 490 C GLU A 35 -11.836 0.530 2.764 1.00 0.00 C ATOM 491 O GLU A 35 -13.042 0.652 2.971 1.00 0.00 O ATOM 492 CB GLU A 35 -10.047 2.385 2.441 1.00 0.00 C ATOM 493 CG GLU A 35 -10.717 3.699 2.029 1.00 0.00 C ATOM 494 CD GLU A 35 -11.476 3.640 0.702 1.00 0.00 C ATOM 495 OE1 GLU A 35 -12.208 2.655 0.480 1.00 0.00 O ATOM 496 OE2 GLU A 35 -11.352 4.626 -0.059 1.00 0.00 O ATOM 0 H GLU A 35 -8.979 0.699 3.943 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.431 2.194 4.013 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.082 2.619 2.890 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.847 1.805 1.540 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -11.409 4.000 2.815 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -9.954 4.475 1.962 1.00 0.00 H new ATOM 503 N GLY A 36 -11.339 -0.476 2.037 1.00 0.00 N ATOM 504 CA GLY A 36 -12.169 -1.426 1.311 1.00 0.00 C ATOM 505 C GLY A 36 -11.431 -2.675 0.827 1.00 0.00 C ATOM 506 O GLY A 36 -11.920 -3.323 -0.096 1.00 0.00 O ATOM 0 H GLY A 36 -10.339 -0.650 1.939 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -12.994 -1.733 1.954 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -12.607 -0.922 0.450 1.00 0.00 H new ATOM 510 N ASN A 37 -10.284 -3.038 1.420 1.00 0.00 N ATOM 511 CA ASN A 37 -9.521 -4.230 1.040 1.00 0.00 C ATOM 512 C ASN A 37 -9.288 -5.101 2.279 1.00 0.00 C ATOM 513 O ASN A 37 -8.143 -5.308 2.656 1.00 0.00 O ATOM 514 CB ASN A 37 -8.194 -3.836 0.337 1.00 0.00 C ATOM 515 CG ASN A 37 -7.658 -4.927 -0.582 1.00 0.00 C ATOM 516 OD1 ASN A 37 -8.069 -6.080 -0.507 1.00 0.00 O ATOM 517 ND2 ASN A 37 -6.717 -4.549 -1.439 1.00 0.00 N ATOM 0 H ASN A 37 -9.860 -2.508 2.181 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.091 -4.815 0.318 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.353 -2.927 -0.243 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.444 -3.605 1.093 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.302 -5.231 -2.074 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.409 -3.577 -1.462 1.00 0.00 H new ATOM 524 N PRO A 38 -10.314 -5.641 2.960 1.00 0.00 N ATOM 525 CA PRO A 38 -10.104 -6.366 4.216 1.00 0.00 C ATOM 526 C PRO A 38 -9.209 -7.609 4.055 1.00 0.00 C ATOM 527 O PRO A 38 -8.652 -8.092 5.039 1.00 0.00 O ATOM 528 CB PRO A 38 -11.508 -6.711 4.722 1.00 0.00 C ATOM 529 CG PRO A 38 -12.361 -6.715 3.453 1.00 0.00 C ATOM 530 CD PRO A 38 -11.720 -5.622 2.599 1.00 0.00 C ATOM 0 HA PRO A 38 -9.559 -5.754 4.935 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.527 -7.680 5.220 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.866 -5.975 5.442 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -12.335 -7.683 2.953 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -13.406 -6.496 3.670 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -11.857 -5.820 1.536 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -12.167 -4.649 2.802 1.00 0.00 H new ATOM 538 N ASP A 39 -9.056 -8.087 2.815 1.00 0.00 N ATOM 539 CA ASP A 39 -8.237 -9.211 2.373 1.00 0.00 C ATOM 540 C ASP A 39 -6.751 -8.867 2.224 1.00 0.00 C ATOM 541 O ASP A 39 -5.909 -9.767 2.228 1.00 0.00 O ATOM 542 CB ASP A 39 -8.752 -9.628 0.985 1.00 0.00 C ATOM 543 CG ASP A 39 -9.067 -11.124 0.911 1.00 0.00 C ATOM 544 OD1 ASP A 39 -9.886 -11.574 1.744 1.00 0.00 O ATOM 545 OD2 ASP A 39 -8.509 -11.794 0.015 1.00 0.00 O ATOM 0 H ASP A 39 -9.546 -7.657 2.031 1.00 0.00 H new ATOM 0 HA ASP A 39 -8.317 -9.994 3.127 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -9.649 -9.057 0.746 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.005 -9.378 0.232 1.00 0.00 H new ATOM 550 N LEU A 40 -6.426 -7.581 2.029 1.00 0.00 N ATOM 551 CA LEU A 40 -5.054 -7.103 1.929 1.00 0.00 C ATOM 552 C LEU A 40 -4.408 -7.303 3.278 1.00 0.00 C ATOM 553 O LEU A 40 -5.093 -7.294 4.290 1.00 0.00 O ATOM 554 CB LEU A 40 -5.078 -5.647 1.441 1.00 0.00 C ATOM 555 CG LEU A 40 -3.954 -4.684 1.819 1.00 0.00 C ATOM 556 CD1 LEU A 40 -2.549 -5.085 1.389 1.00 0.00 C ATOM 557 CD2 LEU A 40 -4.236 -3.288 1.233 1.00 0.00 C ATOM 0 H LEU A 40 -7.122 -6.841 1.936 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.457 -7.653 1.202 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.127 -5.673 0.352 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.011 -5.206 1.791 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.958 -4.699 2.909 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.838 -4.325 1.713 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.289 -6.042 1.842 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.513 -5.176 0.303 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.429 -2.608 1.508 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.300 -3.355 0.147 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.179 -2.911 1.629 1.00 0.00 H new ATOM 569 N VAL A 41 -3.093 -7.479 3.293 1.00 0.00 N ATOM 570 CA VAL A 41 -2.241 -7.620 4.451 1.00 0.00 C ATOM 571 C VAL A 41 -0.818 -7.209 4.071 1.00 0.00 C ATOM 572 O VAL A 41 -0.453 -7.236 2.889 1.00 0.00 O ATOM 573 CB VAL A 41 -2.257 -9.083 4.913 1.00 0.00 C ATOM 574 CG1 VAL A 41 -3.629 -9.520 5.401 1.00 0.00 C ATOM 575 CG2 VAL A 41 -1.843 -10.068 3.823 1.00 0.00 C ATOM 0 H VAL A 41 -2.560 -7.530 2.425 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.598 -6.985 5.261 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.531 -9.107 5.725 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.588 -10.562 5.717 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -3.931 -8.897 6.243 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -4.353 -9.414 4.593 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.877 -11.083 4.218 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.527 -9.985 2.978 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.829 -9.841 3.493 1.00 0.00 H new ATOM 585 N GLN A 42 0.006 -6.906 5.080 1.00 0.00 N ATOM 586 CA GLN A 42 1.433 -6.695 4.899 1.00 0.00 C ATOM 587 C GLN A 42 2.119 -8.057 4.709 1.00 0.00 C ATOM 588 O GLN A 42 2.692 -8.614 5.643 1.00 0.00 O ATOM 589 CB GLN A 42 2.012 -5.895 6.084 1.00 0.00 C ATOM 590 CG GLN A 42 3.356 -5.249 5.709 1.00 0.00 C ATOM 591 CD GLN A 42 3.130 -4.091 4.740 1.00 0.00 C ATOM 592 OE1 GLN A 42 2.487 -3.109 5.078 1.00 0.00 O ATOM 593 NE2 GLN A 42 3.585 -4.189 3.502 1.00 0.00 N ATOM 0 H GLN A 42 -0.306 -6.802 6.045 1.00 0.00 H new ATOM 0 HA GLN A 42 1.619 -6.099 4.005 1.00 0.00 H new ATOM 0 HB2 GLN A 42 1.305 -5.122 6.386 1.00 0.00 H new ATOM 0 HB3 GLN A 42 2.148 -6.555 6.941 1.00 0.00 H new ATOM 0 HG2 GLN A 42 3.858 -4.889 6.607 1.00 0.00 H new ATOM 0 HG3 GLN A 42 4.011 -5.992 5.254 1.00 0.00 H new ATOM 0 HE21 GLN A 42 4.122 -5.009 3.219 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.399 -3.445 2.830 1.00 0.00 H new ATOM 602 N VAL A 43 2.059 -8.595 3.488 1.00 0.00 N ATOM 603 CA VAL A 43 2.774 -9.799 3.066 1.00 0.00 C ATOM 604 C VAL A 43 4.273 -9.674 3.338 1.00 0.00 C ATOM 605 O VAL A 43 4.917 -10.638 3.756 1.00 0.00 O ATOM 606 CB VAL A 43 2.527 -10.133 1.580 1.00 0.00 C ATOM 607 CG1 VAL A 43 1.263 -10.973 1.455 1.00 0.00 C ATOM 608 CG2 VAL A 43 2.359 -8.887 0.699 1.00 0.00 C ATOM 0 H VAL A 43 1.492 -8.190 2.743 1.00 0.00 H new ATOM 0 HA VAL A 43 2.377 -10.622 3.660 1.00 0.00 H new ATOM 0 HB VAL A 43 3.409 -10.672 1.233 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.086 -11.210 0.406 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.383 -11.897 2.021 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.414 -10.414 1.849 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.188 -9.192 -0.334 1.00 0.00 H new ATOM 0 HG22 VAL A 43 1.507 -8.305 1.051 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.262 -8.279 0.753 1.00 0.00 H new ATOM 618 N HIS A 44 4.825 -8.488 3.071 1.00 0.00 N ATOM 619 CA HIS A 44 6.177 -8.081 3.408 1.00 0.00 C ATOM 620 C HIS A 44 6.156 -6.558 3.464 1.00 0.00 C ATOM 621 O HIS A 44 5.500 -5.927 2.633 1.00 0.00 O ATOM 622 CB HIS A 44 7.217 -8.544 2.362 1.00 0.00 C ATOM 623 CG HIS A 44 6.715 -9.350 1.186 1.00 0.00 C ATOM 624 ND1 HIS A 44 6.271 -10.652 1.234 1.00 0.00 N ATOM 625 CD2 HIS A 44 6.623 -8.925 -0.113 1.00 0.00 C ATOM 626 CE1 HIS A 44 5.912 -11.002 -0.013 1.00 0.00 C ATOM 627 NE2 HIS A 44 6.106 -9.984 -0.865 1.00 0.00 N ATOM 0 H HIS A 44 4.308 -7.753 2.589 1.00 0.00 H new ATOM 0 HA HIS A 44 6.472 -8.536 4.354 1.00 0.00 H new ATOM 0 HB2 HIS A 44 7.719 -7.658 1.973 1.00 0.00 H new ATOM 0 HB3 HIS A 44 7.972 -9.137 2.878 1.00 0.00 H new ATOM 0 HD1 HIS A 44 6.223 -11.243 2.064 1.00 0.00 H new ATOM 0 HD2 HIS A 44 6.899 -7.950 -0.488 1.00 0.00 H new ATOM 0 HE1 HIS A 44 5.521 -11.970 -0.291 1.00 0.00 H new ATOM 635 N GLU A 45 6.897 -5.947 4.390 1.00 0.00 N ATOM 636 CA GLU A 45 7.095 -4.499 4.425 1.00 0.00 C ATOM 637 C GLU A 45 8.255 -4.135 3.481 1.00 0.00 C ATOM 638 O GLU A 45 9.253 -3.532 3.865 1.00 0.00 O ATOM 639 CB GLU A 45 7.259 -4.038 5.882 1.00 0.00 C ATOM 640 CG GLU A 45 6.921 -2.548 6.000 1.00 0.00 C ATOM 641 CD GLU A 45 6.819 -2.096 7.459 1.00 0.00 C ATOM 642 OE1 GLU A 45 7.874 -2.047 8.129 1.00 0.00 O ATOM 643 OE2 GLU A 45 5.679 -1.805 7.885 1.00 0.00 O ATOM 0 H GLU A 45 7.378 -6.445 5.139 1.00 0.00 H new ATOM 0 HA GLU A 45 6.227 -3.955 4.053 1.00 0.00 H new ATOM 0 HB2 GLU A 45 6.606 -4.620 6.532 1.00 0.00 H new ATOM 0 HB3 GLU A 45 8.281 -4.215 6.216 1.00 0.00 H new ATOM 0 HG2 GLU A 45 7.686 -1.961 5.492 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.977 -2.349 5.492 1.00 0.00 H new ATOM 650 N GLY A 46 8.116 -4.561 2.224 1.00 0.00 N ATOM 651 CA GLY A 46 9.059 -4.393 1.127 1.00 0.00 C ATOM 652 C GLY A 46 8.344 -4.739 -0.187 1.00 0.00 C ATOM 653 O GLY A 46 7.292 -5.384 -0.139 1.00 0.00 O ATOM 0 H GLY A 46 7.281 -5.068 1.930 1.00 0.00 H new ATOM 0 HA2 GLY A 46 9.428 -3.368 1.099 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.925 -5.040 1.269 1.00 0.00 H new ATOM 657 N PRO A 47 8.836 -4.257 -1.341 1.00 0.00 N ATOM 658 CA PRO A 47 8.057 -4.210 -2.576 1.00 0.00 C ATOM 659 C PRO A 47 8.040 -5.546 -3.338 1.00 0.00 C ATOM 660 O PRO A 47 8.960 -6.352 -3.223 1.00 0.00 O ATOM 661 CB PRO A 47 8.727 -3.108 -3.393 1.00 0.00 C ATOM 662 CG PRO A 47 10.196 -3.226 -2.995 1.00 0.00 C ATOM 663 CD PRO A 47 10.088 -3.532 -1.502 1.00 0.00 C ATOM 0 HA PRO A 47 7.004 -4.014 -2.373 1.00 0.00 H new ATOM 0 HB2 PRO A 47 8.586 -3.258 -4.463 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.322 -2.125 -3.153 1.00 0.00 H new ATOM 0 HG2 PRO A 47 10.705 -4.021 -3.540 1.00 0.00 H new ATOM 0 HG3 PRO A 47 10.747 -2.305 -3.185 1.00 0.00 H new ATOM 0 HD2 PRO A 47 10.934 -4.130 -1.162 1.00 0.00 H new ATOM 0 HD3 PRO A 47 10.089 -2.615 -0.913 1.00 0.00 H new ATOM 671 N CYS A 48 6.972 -5.757 -4.116 1.00 0.00 N ATOM 672 CA CYS A 48 6.816 -6.822 -5.102 1.00 0.00 C ATOM 673 C CYS A 48 7.412 -6.357 -6.431 1.00 0.00 C ATOM 674 O CYS A 48 8.228 -7.048 -7.034 1.00 0.00 O ATOM 675 CB CYS A 48 5.323 -7.186 -5.221 1.00 0.00 C ATOM 676 SG CYS A 48 4.691 -8.128 -3.819 1.00 0.00 S ATOM 0 H CYS A 48 6.151 -5.154 -4.069 1.00 0.00 H new ATOM 0 HA CYS A 48 7.349 -7.722 -4.796 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.742 -6.269 -5.323 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.171 -7.763 -6.133 1.00 0.00 H new ATOM 681 N ASP A 49 6.964 -5.186 -6.892 1.00 0.00 N ATOM 682 CA ASP A 49 7.343 -4.540 -8.124 1.00 0.00 C ATOM 683 C ASP A 49 8.728 -3.910 -7.982 1.00 0.00 C ATOM 684 O ASP A 49 8.996 -3.210 -6.997 1.00 0.00 O ATOM 685 CB ASP A 49 6.326 -3.451 -8.509 1.00 0.00 C ATOM 686 CG ASP A 49 4.881 -3.951 -8.561 1.00 0.00 C ATOM 687 OD1 ASP A 49 4.464 -4.419 -9.638 1.00 0.00 O ATOM 688 OD2 ASP A 49 4.224 -3.848 -7.492 1.00 0.00 O ATOM 0 H ASP A 49 6.281 -4.638 -6.369 1.00 0.00 H new ATOM 0 HA ASP A 49 7.363 -5.296 -8.909 1.00 0.00 H new ATOM 0 HB2 ASP A 49 6.393 -2.634 -7.791 1.00 0.00 H new ATOM 0 HB3 ASP A 49 6.595 -3.043 -9.483 1.00 0.00 H new ATOM 693 N GLU A 50 9.555 -4.039 -9.022 1.00 0.00 N ATOM 694 CA GLU A 50 10.829 -3.347 -9.163 1.00 0.00 C ATOM 695 C GLU A 50 11.152 -3.207 -10.656 1.00 0.00 C ATOM 696 O GLU A 50 10.388 -3.667 -11.507 1.00 0.00 O ATOM 697 CB GLU A 50 11.951 -4.050 -8.374 1.00 0.00 C ATOM 698 CG GLU A 50 12.409 -5.395 -8.963 1.00 0.00 C ATOM 699 CD GLU A 50 13.659 -5.923 -8.253 1.00 0.00 C ATOM 700 OE1 GLU A 50 14.668 -5.180 -8.248 1.00 0.00 O ATOM 701 OE2 GLU A 50 13.600 -7.065 -7.745 1.00 0.00 O ATOM 0 H GLU A 50 9.345 -4.649 -9.812 1.00 0.00 H new ATOM 0 HA GLU A 50 10.753 -2.350 -8.730 1.00 0.00 H new ATOM 0 HB2 GLU A 50 12.811 -3.382 -8.319 1.00 0.00 H new ATOM 0 HB3 GLU A 50 11.609 -4.214 -7.352 1.00 0.00 H new ATOM 0 HG2 GLU A 50 11.604 -6.125 -8.875 1.00 0.00 H new ATOM 0 HG3 GLU A 50 12.616 -5.276 -10.026 1.00 0.00 H new ATOM 708 N HIS A 51 12.259 -2.515 -10.947 1.00 0.00 N ATOM 709 CA HIS A 51 12.634 -1.865 -12.206 1.00 0.00 C ATOM 710 C HIS A 51 13.686 -0.809 -11.861 1.00 0.00 C ATOM 711 O HIS A 51 14.708 -0.673 -12.529 1.00 0.00 O ATOM 712 CB HIS A 51 11.407 -1.190 -12.868 1.00 0.00 C ATOM 713 CG HIS A 51 11.732 -0.065 -13.824 1.00 0.00 C ATOM 714 ND1 HIS A 51 11.747 1.281 -13.516 1.00 0.00 N ATOM 715 CD2 HIS A 51 12.071 -0.194 -15.145 1.00 0.00 C ATOM 716 CE1 HIS A 51 12.097 1.940 -14.633 1.00 0.00 C ATOM 717 NE2 HIS A 51 12.297 1.089 -15.653 1.00 0.00 N ATOM 0 H HIS A 51 12.982 -2.384 -10.240 1.00 0.00 H new ATOM 0 HA HIS A 51 13.022 -2.599 -12.913 1.00 0.00 H new ATOM 0 HB2 HIS A 51 10.840 -1.950 -13.405 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.757 -0.803 -12.083 1.00 0.00 H new ATOM 0 HD1 HIS A 51 11.532 1.697 -12.610 1.00 0.00 H new ATOM 0 HD2 HIS A 51 12.150 -1.120 -15.695 1.00 0.00 H new ATOM 0 HE1 HIS A 51 12.204 3.013 -14.702 1.00 0.00 H new ATOM 725 N ASP A 52 13.383 -0.044 -10.811 1.00 0.00 N ATOM 726 CA ASP A 52 14.028 1.204 -10.461 1.00 0.00 C ATOM 727 C ASP A 52 15.398 0.918 -9.852 1.00 0.00 C ATOM 728 O ASP A 52 15.495 0.280 -8.802 1.00 0.00 O ATOM 729 CB ASP A 52 13.117 2.000 -9.511 1.00 0.00 C ATOM 730 CG ASP A 52 11.672 2.012 -10.019 1.00 0.00 C ATOM 731 OD1 ASP A 52 11.444 2.534 -11.133 1.00 0.00 O ATOM 732 OD2 ASP A 52 10.828 1.380 -9.339 1.00 0.00 O ATOM 0 H ASP A 52 12.644 -0.298 -10.155 1.00 0.00 H new ATOM 0 HA ASP A 52 14.189 1.814 -11.350 1.00 0.00 H new ATOM 0 HB2 ASP A 52 13.152 1.560 -8.514 1.00 0.00 H new ATOM 0 HB3 ASP A 52 13.483 3.023 -9.422 1.00 0.00 H new ATOM 737 N HIS A 53 16.464 1.353 -10.528 1.00 0.00 N ATOM 738 CA HIS A 53 17.849 1.204 -10.093 1.00 0.00 C ATOM 739 C HIS A 53 18.508 2.580 -10.221 1.00 0.00 C ATOM 740 O HIS A 53 19.226 2.852 -11.182 1.00 0.00 O ATOM 741 CB HIS A 53 18.562 0.112 -10.916 1.00 0.00 C ATOM 742 CG HIS A 53 18.076 -1.308 -10.705 1.00 0.00 C ATOM 743 ND1 HIS A 53 17.091 -1.739 -9.840 1.00 0.00 N ATOM 744 CD2 HIS A 53 18.566 -2.415 -11.344 1.00 0.00 C ATOM 745 CE1 HIS A 53 16.993 -3.076 -9.959 1.00 0.00 C ATOM 746 NE2 HIS A 53 17.875 -3.532 -10.866 1.00 0.00 N ATOM 0 H HIS A 53 16.381 1.835 -11.423 1.00 0.00 H new ATOM 0 HA HIS A 53 17.913 0.873 -9.057 1.00 0.00 H new ATOM 0 HB2 HIS A 53 18.458 0.356 -11.973 1.00 0.00 H new ATOM 0 HB3 HIS A 53 19.626 0.148 -10.684 1.00 0.00 H new ATOM 0 HD1 HIS A 53 16.536 -1.149 -9.220 1.00 0.00 H new ATOM 0 HD2 HIS A 53 19.349 -2.424 -12.087 1.00 0.00 H new ATOM 0 HE1 HIS A 53 16.303 -3.695 -9.404 1.00 0.00 H new ATOM 754 N ASP A 54 18.189 3.472 -9.277 1.00 0.00 N ATOM 755 CA ASP A 54 18.724 4.835 -9.216 1.00 0.00 C ATOM 756 C ASP A 54 20.225 4.834 -8.891 1.00 0.00 C ATOM 757 O ASP A 54 20.977 5.667 -9.397 1.00 0.00 O ATOM 758 CB ASP A 54 17.943 5.620 -8.154 1.00 0.00 C ATOM 759 CG ASP A 54 18.312 7.105 -8.148 1.00 0.00 C ATOM 760 OD1 ASP A 54 17.932 7.787 -9.126 1.00 0.00 O ATOM 761 OD2 ASP A 54 18.914 7.546 -7.144 1.00 0.00 O ATOM 0 H ASP A 54 17.539 3.262 -8.520 1.00 0.00 H new ATOM 0 HA ASP A 54 18.607 5.309 -10.191 1.00 0.00 H new ATOM 0 HB2 ASP A 54 16.874 5.513 -8.338 1.00 0.00 H new ATOM 0 HB3 ASP A 54 18.141 5.194 -7.170 1.00 0.00 H new ATOM 766 N PHE A 55 20.661 3.863 -8.081 1.00 0.00 N ATOM 767 CA PHE A 55 22.035 3.514 -7.767 1.00 0.00 C ATOM 768 C PHE A 55 22.020 2.025 -7.405 1.00 0.00 C ATOM 769 O PHE A 55 23.103 1.405 -7.455 1.00 0.00 O ATOM 770 CB PHE A 55 22.541 4.385 -6.608 1.00 0.00 C ATOM 771 CG PHE A 55 24.048 4.354 -6.429 1.00 0.00 C ATOM 772 CD1 PHE A 55 24.859 5.228 -7.179 1.00 0.00 C ATOM 773 CD2 PHE A 55 24.645 3.454 -5.525 1.00 0.00 C ATOM 774 CE1 PHE A 55 26.256 5.207 -7.023 1.00 0.00 C ATOM 775 CE2 PHE A 55 26.042 3.433 -5.367 1.00 0.00 C ATOM 776 CZ PHE A 55 26.848 4.310 -6.116 1.00 0.00 C ATOM 777 OXT PHE A 55 20.907 1.533 -7.091 1.00 0.00 O ATOM 0 H PHE A 55 20.002 3.257 -7.593 1.00 0.00 H new ATOM 0 HA PHE A 55 22.711 3.691 -8.603 1.00 0.00 H new ATOM 0 HB2 PHE A 55 22.226 5.415 -6.776 1.00 0.00 H new ATOM 0 HB3 PHE A 55 22.068 4.053 -5.684 1.00 0.00 H new ATOM 0 HD1 PHE A 55 24.406 5.917 -7.877 1.00 0.00 H new ATOM 0 HD2 PHE A 55 24.028 2.778 -4.952 1.00 0.00 H new ATOM 0 HE1 PHE A 55 26.874 5.879 -7.599 1.00 0.00 H new ATOM 0 HE2 PHE A 55 26.496 2.744 -4.671 1.00 0.00 H new ATOM 0 HZ PHE A 55 27.921 4.294 -5.994 1.00 0.00 H new TER 787 PHE A 55