USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 320 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 38 SER OG : rot 180:sc= -0.614! USER MOD Single : A 47 THR OG1 : rot -30:sc= 0.269 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -4.36! C(o=-4.4!,f=-6.1!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= -2.07 K(o=-2.1,f=-0.098) USER MOD Single : A 65 SER OG : rot -150:sc= 0 USER MOD Single : A 72 HIS : no HE2:sc= -5.66! C(o=-5.7!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 37 -9.788 -10.430 5.120 1.00 0.00 N ATOM 2 CA GLY A 37 -9.088 -10.740 6.355 1.00 0.00 C ATOM 3 C GLY A 37 -7.835 -9.875 6.506 1.00 0.00 C ATOM 4 O GLY A 37 -7.598 -8.974 5.704 1.00 0.00 O ATOM 0 HA2 GLY A 37 -9.752 -10.577 7.204 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.810 -11.794 6.365 1.00 0.00 H new ATOM 8 N SER A 38 -7.067 -10.179 7.542 1.00 0.00 N ATOM 9 CA SER A 38 -5.844 -9.441 7.809 1.00 0.00 C ATOM 10 C SER A 38 -4.773 -9.813 6.782 1.00 0.00 C ATOM 11 O SER A 38 -3.894 -9.008 6.478 1.00 0.00 O ATOM 12 CB SER A 38 -5.337 -9.710 9.227 1.00 0.00 C ATOM 13 OG SER A 38 -6.171 -9.111 10.215 1.00 0.00 O ATOM 0 H SER A 38 -7.268 -10.926 8.206 1.00 0.00 H new ATOM 0 HA SER A 38 -6.062 -8.376 7.726 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.289 -10.786 9.397 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.322 -9.326 9.328 1.00 0.00 H new ATOM 0 HG SER A 38 -5.815 -9.307 11.107 1.00 0.00 H new ATOM 19 N ILE A 39 -4.882 -11.033 6.277 1.00 0.00 N ATOM 20 CA ILE A 39 -3.933 -11.521 5.290 1.00 0.00 C ATOM 21 C ILE A 39 -4.016 -10.651 4.035 1.00 0.00 C ATOM 22 O ILE A 39 -3.035 -10.513 3.305 1.00 0.00 O ATOM 23 CB ILE A 39 -4.158 -13.011 5.022 1.00 0.00 C ATOM 24 CG1 ILE A 39 -3.854 -13.844 6.269 1.00 0.00 C ATOM 25 CG2 ILE A 39 -3.351 -13.478 3.810 1.00 0.00 C ATOM 26 CD1 ILE A 39 -4.409 -15.264 6.128 1.00 0.00 C ATOM 0 H ILE A 39 -5.612 -11.698 6.532 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.914 -11.439 5.668 1.00 0.00 H new ATOM 0 HB ILE A 39 -5.211 -13.160 4.784 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.777 -13.885 6.430 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.289 -13.365 7.146 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.529 -14.540 3.642 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.658 -12.914 2.929 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.289 -13.313 3.994 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.180 -15.835 7.027 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.490 -15.220 5.992 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -3.954 -15.749 5.264 1.00 0.00 H new ATOM 38 N ASP A 40 -5.195 -10.087 3.821 1.00 0.00 N ATOM 39 CA ASP A 40 -5.419 -9.234 2.666 1.00 0.00 C ATOM 40 C ASP A 40 -4.689 -7.905 2.870 1.00 0.00 C ATOM 41 O ASP A 40 -3.899 -7.490 2.024 1.00 0.00 O ATOM 42 CB ASP A 40 -6.908 -8.933 2.484 1.00 0.00 C ATOM 43 CG ASP A 40 -7.333 -8.618 1.048 1.00 0.00 C ATOM 44 OD1 ASP A 40 -7.402 -9.581 0.253 1.00 0.00 O ATOM 45 OD2 ASP A 40 -7.578 -7.423 0.778 1.00 0.00 O ATOM 0 H ASP A 40 -6.006 -10.204 4.428 1.00 0.00 H new ATOM 0 HA ASP A 40 -5.046 -9.755 1.784 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.482 -9.789 2.837 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.173 -8.088 3.119 1.00 0.00 H new ATOM 50 N ARG A 41 -4.979 -7.274 3.999 1.00 0.00 N ATOM 51 CA ARG A 41 -4.361 -6.001 4.325 1.00 0.00 C ATOM 52 C ARG A 41 -3.016 -6.226 5.018 1.00 0.00 C ATOM 53 O ARG A 41 -2.438 -5.295 5.578 1.00 0.00 O ATOM 54 CB ARG A 41 -5.264 -5.167 5.237 1.00 0.00 C ATOM 55 CG ARG A 41 -5.423 -5.831 6.606 1.00 0.00 C ATOM 56 CD ARG A 41 -5.634 -4.784 7.702 1.00 0.00 C ATOM 57 NE ARG A 41 -7.025 -4.849 8.203 1.00 0.00 N ATOM 58 CZ ARG A 41 -7.484 -5.805 9.022 1.00 0.00 C ATOM 59 NH1 ARG A 41 -6.666 -6.782 9.437 1.00 0.00 N ATOM 60 NH2 ARG A 41 -8.762 -5.785 9.425 1.00 0.00 N ATOM 0 H ARG A 41 -5.634 -7.622 4.699 1.00 0.00 H new ATOM 0 HA ARG A 41 -4.207 -5.459 3.392 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.842 -4.170 5.359 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -6.242 -5.044 4.772 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.270 -6.517 6.585 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.537 -6.425 6.831 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -4.935 -4.957 8.521 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -5.426 -3.788 7.310 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.675 -4.121 7.906 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -5.694 -6.798 9.129 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -7.016 -7.510 10.060 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -9.385 -5.042 9.108 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -9.112 -6.513 10.048 1.00 0.00 H new ATOM 74 N LEU A 42 -2.556 -7.468 4.959 1.00 0.00 N ATOM 75 CA LEU A 42 -1.290 -7.827 5.575 1.00 0.00 C ATOM 76 C LEU A 42 -0.143 -7.227 4.759 1.00 0.00 C ATOM 77 O LEU A 42 0.903 -6.887 5.310 1.00 0.00 O ATOM 78 CB LEU A 42 -1.191 -9.344 5.751 1.00 0.00 C ATOM 79 CG LEU A 42 0.224 -9.924 5.790 1.00 0.00 C ATOM 80 CD1 LEU A 42 1.003 -9.388 6.993 1.00 0.00 C ATOM 81 CD2 LEU A 42 0.191 -11.453 5.764 1.00 0.00 C ATOM 0 H LEU A 42 -3.038 -8.238 4.494 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.222 -7.407 6.579 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.699 -9.616 6.676 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.735 -9.821 4.936 1.00 0.00 H new ATOM 0 HG LEU A 42 0.751 -9.598 4.893 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.006 -9.816 6.997 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.072 -8.302 6.927 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.487 -9.664 7.913 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.210 -11.839 5.793 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.361 -11.820 6.630 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.300 -11.791 4.851 1.00 0.00 H new ATOM 93 N ILE A 43 -0.378 -7.115 3.460 1.00 0.00 N ATOM 94 CA ILE A 43 0.622 -6.561 2.564 1.00 0.00 C ATOM 95 C ILE A 43 0.986 -5.148 3.023 1.00 0.00 C ATOM 96 O ILE A 43 2.128 -4.717 2.871 1.00 0.00 O ATOM 97 CB ILE A 43 0.139 -6.632 1.113 1.00 0.00 C ATOM 98 CG1 ILE A 43 -0.379 -8.031 0.775 1.00 0.00 C ATOM 99 CG2 ILE A 43 1.236 -6.178 0.148 1.00 0.00 C ATOM 100 CD1 ILE A 43 -1.692 -7.955 -0.008 1.00 0.00 C ATOM 0 H ILE A 43 -1.247 -7.399 3.007 1.00 0.00 H new ATOM 0 HA ILE A 43 1.536 -7.153 2.601 1.00 0.00 H new ATOM 0 HB ILE A 43 -0.698 -5.943 0.997 1.00 0.00 H new ATOM 0 HG12 ILE A 43 0.367 -8.567 0.189 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -0.531 -8.598 1.693 1.00 0.00 H new ATOM 0 HG21 ILE A 43 0.867 -6.238 -0.876 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.516 -5.149 0.373 1.00 0.00 H new ATOM 0 HG23 ILE A 43 2.107 -6.823 0.258 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -2.039 -8.963 -0.236 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -2.443 -7.439 0.590 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -1.530 -7.408 -0.937 1.00 0.00 H new ATOM 112 N ASP A 44 -0.006 -4.466 3.575 1.00 0.00 N ATOM 113 CA ASP A 44 0.195 -3.110 4.057 1.00 0.00 C ATOM 114 C ASP A 44 1.391 -3.085 5.012 1.00 0.00 C ATOM 115 O ASP A 44 2.146 -2.114 5.041 1.00 0.00 O ATOM 116 CB ASP A 44 -1.031 -2.609 4.823 1.00 0.00 C ATOM 117 CG ASP A 44 -0.809 -1.333 5.637 1.00 0.00 C ATOM 118 OD1 ASP A 44 0.243 -0.695 5.416 1.00 0.00 O ATOM 119 OD2 ASP A 44 -1.696 -1.024 6.461 1.00 0.00 O ATOM 0 H ASP A 44 -0.952 -4.827 3.699 1.00 0.00 H new ATOM 0 HA ASP A 44 0.367 -2.468 3.193 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -1.838 -2.432 4.112 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -1.367 -3.398 5.496 1.00 0.00 H new ATOM 124 N ARG A 45 1.526 -4.164 5.769 1.00 0.00 N ATOM 125 CA ARG A 45 2.617 -4.278 6.722 1.00 0.00 C ATOM 126 C ARG A 45 3.902 -4.701 6.008 1.00 0.00 C ATOM 127 O ARG A 45 4.999 -4.510 6.533 1.00 0.00 O ATOM 128 CB ARG A 45 2.289 -5.298 7.814 1.00 0.00 C ATOM 129 CG ARG A 45 0.779 -5.387 8.047 1.00 0.00 C ATOM 130 CD ARG A 45 0.147 -3.994 8.081 1.00 0.00 C ATOM 131 NE ARG A 45 -0.648 -3.829 9.319 1.00 0.00 N ATOM 132 CZ ARG A 45 -0.115 -3.636 10.533 1.00 0.00 C ATOM 133 NH1 ARG A 45 1.216 -3.582 10.680 1.00 0.00 N ATOM 134 NH2 ARG A 45 -0.913 -3.497 11.600 1.00 0.00 N ATOM 0 H ARG A 45 0.898 -4.967 5.742 1.00 0.00 H new ATOM 0 HA ARG A 45 2.758 -3.301 7.184 1.00 0.00 H new ATOM 0 HB2 ARG A 45 2.675 -6.277 7.530 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.788 -5.016 8.741 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.320 -5.980 7.256 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.582 -5.903 8.987 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.925 -3.232 8.034 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.490 -3.853 7.208 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.665 -3.864 9.243 1.00 0.00 H new ATOM 0 HH11 ARG A 45 1.824 -3.688 9.868 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.621 -3.435 11.604 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.926 -3.538 11.488 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -0.508 -3.350 12.524 1.00 0.00 H new ATOM 148 N ILE A 46 3.725 -5.267 4.824 1.00 0.00 N ATOM 149 CA ILE A 46 4.858 -5.718 4.033 1.00 0.00 C ATOM 150 C ILE A 46 5.312 -4.586 3.108 1.00 0.00 C ATOM 151 O ILE A 46 6.467 -4.550 2.687 1.00 0.00 O ATOM 152 CB ILE A 46 4.515 -7.014 3.296 1.00 0.00 C ATOM 153 CG1 ILE A 46 3.712 -7.959 4.193 1.00 0.00 C ATOM 154 CG2 ILE A 46 5.776 -7.681 2.744 1.00 0.00 C ATOM 155 CD1 ILE A 46 4.627 -8.688 5.179 1.00 0.00 C ATOM 0 H ILE A 46 2.814 -5.424 4.393 1.00 0.00 H new ATOM 0 HA ILE A 46 5.702 -5.960 4.679 1.00 0.00 H new ATOM 0 HB ILE A 46 3.883 -6.765 2.443 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.958 -7.393 4.741 1.00 0.00 H new ATOM 0 HG13 ILE A 46 3.181 -8.686 3.578 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.504 -8.600 2.225 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.271 -7.004 2.048 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.453 -7.915 3.565 1.00 0.00 H new ATOM 0 HD11 ILE A 46 4.032 -9.353 5.804 1.00 0.00 H new ATOM 0 HD12 ILE A 46 5.364 -9.272 4.628 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.138 -7.959 5.808 1.00 0.00 H new ATOM 167 N THR A 47 4.379 -3.691 2.820 1.00 0.00 N ATOM 168 CA THR A 47 4.669 -2.561 1.953 1.00 0.00 C ATOM 169 C THR A 47 4.621 -1.254 2.746 1.00 0.00 C ATOM 170 O THR A 47 4.867 -0.181 2.197 1.00 0.00 O ATOM 171 CB THR A 47 3.684 -2.598 0.783 1.00 0.00 C ATOM 172 OG1 THR A 47 4.258 -1.721 -0.182 1.00 0.00 O ATOM 173 CG2 THR A 47 2.342 -1.948 1.126 1.00 0.00 C ATOM 0 H THR A 47 3.422 -3.725 3.171 1.00 0.00 H new ATOM 0 HA THR A 47 5.679 -2.622 1.549 1.00 0.00 H new ATOM 0 HB THR A 47 3.519 -3.632 0.480 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.762 -1.016 0.276 1.00 0.00 H new ATOM 0 HG21 THR A 47 1.680 -2.001 0.261 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.886 -2.475 1.965 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.502 -0.904 1.397 1.00 0.00 H new ATOM 181 N GLU A 48 4.304 -1.386 4.026 1.00 0.00 N ATOM 182 CA GLU A 48 4.221 -0.229 4.900 1.00 0.00 C ATOM 183 C GLU A 48 5.330 0.770 4.565 1.00 0.00 C ATOM 184 O GLU A 48 5.078 1.968 4.451 1.00 0.00 O ATOM 185 CB GLU A 48 4.285 -0.647 6.371 1.00 0.00 C ATOM 186 CG GLU A 48 5.641 -1.272 6.704 1.00 0.00 C ATOM 187 CD GLU A 48 5.659 -1.811 8.137 1.00 0.00 C ATOM 188 OE1 GLU A 48 5.112 -1.108 9.014 1.00 0.00 O ATOM 189 OE2 GLU A 48 6.219 -2.913 8.322 1.00 0.00 O ATOM 0 H GLU A 48 4.102 -2.277 4.479 1.00 0.00 H new ATOM 0 HA GLU A 48 3.259 0.257 4.736 1.00 0.00 H new ATOM 0 HB2 GLU A 48 4.115 0.221 7.007 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.489 -1.360 6.585 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.854 -2.080 6.005 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.428 -0.528 6.581 1.00 0.00 H new ATOM 196 N ARG A 49 6.535 0.240 4.418 1.00 0.00 N ATOM 197 CA ARG A 49 7.684 1.070 4.098 1.00 0.00 C ATOM 198 C ARG A 49 7.294 2.150 3.088 1.00 0.00 C ATOM 199 O ARG A 49 7.876 3.234 3.077 1.00 0.00 O ATOM 200 CB ARG A 49 8.827 0.231 3.521 1.00 0.00 C ATOM 201 CG ARG A 49 8.361 -0.564 2.300 1.00 0.00 C ATOM 202 CD ARG A 49 9.058 -0.075 1.029 1.00 0.00 C ATOM 203 NE ARG A 49 8.119 -0.126 -0.114 1.00 0.00 N ATOM 204 CZ ARG A 49 8.500 -0.203 -1.397 1.00 0.00 C ATOM 205 NH1 ARG A 49 9.803 -0.239 -1.707 1.00 0.00 N ATOM 206 NH2 ARG A 49 7.579 -0.244 -2.368 1.00 0.00 N ATOM 0 H ARG A 49 6.741 -0.754 4.515 1.00 0.00 H new ATOM 0 HA ARG A 49 8.022 1.537 5.023 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.655 0.882 3.241 1.00 0.00 H new ATOM 0 HB3 ARG A 49 9.202 -0.452 4.283 1.00 0.00 H new ATOM 0 HG2 ARG A 49 8.571 -1.623 2.450 1.00 0.00 H new ATOM 0 HG3 ARG A 49 7.281 -0.466 2.188 1.00 0.00 H new ATOM 0 HD2 ARG A 49 9.417 0.944 1.170 1.00 0.00 H new ATOM 0 HD3 ARG A 49 9.931 -0.694 0.821 1.00 0.00 H new ATOM 0 HE ARG A 49 7.119 -0.101 0.087 1.00 0.00 H new ATOM 0 HH11 ARG A 49 10.504 -0.208 -0.967 1.00 0.00 H new ATOM 0 HH12 ARG A 49 10.094 -0.298 -2.683 1.00 0.00 H new ATOM 0 HH21 ARG A 49 6.587 -0.217 -2.132 1.00 0.00 H new ATOM 0 HH22 ARG A 49 7.869 -0.303 -3.344 1.00 0.00 H new ATOM 220 N ALA A 50 6.311 1.818 2.264 1.00 0.00 N ATOM 221 CA ALA A 50 5.836 2.746 1.252 1.00 0.00 C ATOM 222 C ALA A 50 5.180 3.947 1.936 1.00 0.00 C ATOM 223 O ALA A 50 5.694 5.063 1.866 1.00 0.00 O ATOM 224 CB ALA A 50 4.879 2.022 0.303 1.00 0.00 C ATOM 0 H ALA A 50 5.830 0.919 2.277 1.00 0.00 H new ATOM 0 HA ALA A 50 6.667 3.120 0.654 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.523 2.719 -0.456 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.401 1.195 -0.179 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.030 1.635 0.867 1.00 0.00 H new ATOM 230 N GLU A 51 4.055 3.678 2.582 1.00 0.00 N ATOM 231 CA GLU A 51 3.324 4.723 3.279 1.00 0.00 C ATOM 232 C GLU A 51 4.080 5.152 4.537 1.00 0.00 C ATOM 233 O GLU A 51 3.683 6.101 5.212 1.00 0.00 O ATOM 234 CB GLU A 51 1.905 4.264 3.621 1.00 0.00 C ATOM 235 CG GLU A 51 1.914 2.858 4.223 1.00 0.00 C ATOM 236 CD GLU A 51 1.263 1.851 3.272 1.00 0.00 C ATOM 237 OE1 GLU A 51 1.912 1.531 2.253 1.00 0.00 O ATOM 238 OE2 GLU A 51 0.131 1.423 3.586 1.00 0.00 O ATOM 0 H GLU A 51 3.632 2.752 2.638 1.00 0.00 H new ATOM 0 HA GLU A 51 3.242 5.585 2.617 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.453 4.962 4.325 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.289 4.275 2.722 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.940 2.555 4.433 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.382 2.862 5.174 1.00 0.00 H new ATOM 245 N ASP A 52 5.157 4.432 4.816 1.00 0.00 N ATOM 246 CA ASP A 52 5.973 4.727 5.982 1.00 0.00 C ATOM 247 C ASP A 52 7.230 5.479 5.543 1.00 0.00 C ATOM 248 O ASP A 52 8.291 5.328 6.146 1.00 0.00 O ATOM 249 CB ASP A 52 6.413 3.441 6.685 1.00 0.00 C ATOM 250 CG ASP A 52 5.415 2.887 7.705 1.00 0.00 C ATOM 251 OD1 ASP A 52 4.268 2.616 7.287 1.00 0.00 O ATOM 252 OD2 ASP A 52 5.821 2.748 8.878 1.00 0.00 O ATOM 0 H ASP A 52 5.483 3.645 4.255 1.00 0.00 H new ATOM 0 HA ASP A 52 5.376 5.328 6.668 1.00 0.00 H new ATOM 0 HB2 ASP A 52 6.599 2.677 5.930 1.00 0.00 H new ATOM 0 HB3 ASP A 52 7.361 3.627 7.191 1.00 0.00 H new ATOM 257 N SER A 53 7.070 6.274 4.495 1.00 0.00 N ATOM 258 CA SER A 53 8.179 7.050 3.968 1.00 0.00 C ATOM 259 C SER A 53 7.723 7.854 2.748 1.00 0.00 C ATOM 260 O SER A 53 7.905 9.069 2.698 1.00 0.00 O ATOM 261 CB SER A 53 9.357 6.147 3.597 1.00 0.00 C ATOM 262 OG SER A 53 10.609 6.807 3.761 1.00 0.00 O ATOM 0 H SER A 53 6.189 6.397 3.997 1.00 0.00 H new ATOM 0 HA SER A 53 8.514 7.738 4.745 1.00 0.00 H new ATOM 0 HB2 SER A 53 9.336 5.251 4.217 1.00 0.00 H new ATOM 0 HB3 SER A 53 9.252 5.821 2.562 1.00 0.00 H new ATOM 0 HG SER A 53 11.335 6.196 3.516 1.00 0.00 H new ATOM 268 N GLY A 54 7.137 7.143 1.796 1.00 0.00 N ATOM 269 CA GLY A 54 6.653 7.775 0.580 1.00 0.00 C ATOM 270 C GLY A 54 6.494 6.750 -0.544 1.00 0.00 C ATOM 271 O GLY A 54 7.409 6.550 -1.342 1.00 0.00 O ATOM 0 H GLY A 54 6.986 6.135 1.842 1.00 0.00 H new ATOM 0 HA2 GLY A 54 5.696 8.259 0.774 1.00 0.00 H new ATOM 0 HA3 GLY A 54 7.348 8.555 0.270 1.00 0.00 H new ATOM 275 N ASN A 55 5.325 6.127 -0.573 1.00 0.00 N ATOM 276 CA ASN A 55 5.034 5.128 -1.587 1.00 0.00 C ATOM 277 C ASN A 55 5.513 5.634 -2.948 1.00 0.00 C ATOM 278 O ASN A 55 5.835 4.841 -3.832 1.00 0.00 O ATOM 279 CB ASN A 55 3.530 4.863 -1.684 1.00 0.00 C ATOM 280 CG ASN A 55 3.232 3.758 -2.699 1.00 0.00 C ATOM 281 OD1 ASN A 55 3.942 2.773 -2.810 1.00 0.00 O ATOM 282 ND2 ASN A 55 2.144 3.977 -3.433 1.00 0.00 N ATOM 0 H ASN A 55 4.568 6.295 0.090 1.00 0.00 H new ATOM 0 HA ASN A 55 5.545 4.207 -1.308 1.00 0.00 H new ATOM 0 HB2 ASN A 55 3.144 4.577 -0.706 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.014 5.778 -1.975 1.00 0.00 H new ATOM 0 HD21 ASN A 55 1.860 3.298 -4.140 1.00 0.00 H new ATOM 0 HD22 ASN A 55 1.593 4.824 -3.289 1.00 0.00 H new ATOM 289 N GLU A 56 5.547 6.953 -3.076 1.00 0.00 N ATOM 290 CA GLU A 56 5.982 7.574 -4.315 1.00 0.00 C ATOM 291 C GLU A 56 7.504 7.725 -4.327 1.00 0.00 C ATOM 292 O GLU A 56 8.027 8.753 -4.755 1.00 0.00 O ATOM 293 CB GLU A 56 5.296 8.926 -4.520 1.00 0.00 C ATOM 294 CG GLU A 56 3.776 8.764 -4.601 1.00 0.00 C ATOM 295 CD GLU A 56 3.134 9.957 -5.310 1.00 0.00 C ATOM 296 OE1 GLU A 56 3.521 11.096 -4.968 1.00 0.00 O ATOM 297 OE2 GLU A 56 2.271 9.705 -6.178 1.00 0.00 O ATOM 0 H GLU A 56 5.280 7.608 -2.341 1.00 0.00 H new ATOM 0 HA GLU A 56 5.694 6.927 -5.144 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.551 9.595 -3.698 1.00 0.00 H new ATOM 0 HB3 GLU A 56 5.665 9.390 -5.435 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.533 7.845 -5.135 1.00 0.00 H new ATOM 0 HG3 GLU A 56 3.363 8.668 -3.597 1.00 0.00 H new ATOM 304 N SER A 57 8.174 6.684 -3.853 1.00 0.00 N ATOM 305 CA SER A 57 9.626 6.688 -3.804 1.00 0.00 C ATOM 306 C SER A 57 10.173 5.391 -4.404 1.00 0.00 C ATOM 307 O SER A 57 11.144 5.412 -5.158 1.00 0.00 O ATOM 308 CB SER A 57 10.128 6.862 -2.369 1.00 0.00 C ATOM 309 OG SER A 57 11.364 7.570 -2.319 1.00 0.00 O ATOM 0 H SER A 57 7.738 5.832 -3.500 1.00 0.00 H new ATOM 0 HA SER A 57 9.986 7.533 -4.391 1.00 0.00 H new ATOM 0 HB2 SER A 57 9.379 7.398 -1.785 1.00 0.00 H new ATOM 0 HB3 SER A 57 10.252 5.883 -1.907 1.00 0.00 H new ATOM 0 HG SER A 57 11.651 7.662 -1.386 1.00 0.00 H new ATOM 315 N GLU A 58 9.525 4.292 -4.045 1.00 0.00 N ATOM 316 CA GLU A 58 9.934 2.988 -4.539 1.00 0.00 C ATOM 317 C GLU A 58 8.717 2.073 -4.695 1.00 0.00 C ATOM 318 O GLU A 58 8.835 0.853 -4.590 1.00 0.00 O ATOM 319 CB GLU A 58 10.980 2.356 -3.617 1.00 0.00 C ATOM 320 CG GLU A 58 11.626 1.136 -4.276 1.00 0.00 C ATOM 321 CD GLU A 58 12.995 1.489 -4.861 1.00 0.00 C ATOM 322 OE1 GLU A 58 13.009 2.019 -5.994 1.00 0.00 O ATOM 323 OE2 GLU A 58 13.996 1.222 -4.163 1.00 0.00 O ATOM 0 H GLU A 58 8.720 4.278 -3.418 1.00 0.00 H new ATOM 0 HA GLU A 58 10.393 3.120 -5.519 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.747 3.091 -3.374 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.512 2.061 -2.678 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.735 0.337 -3.542 1.00 0.00 H new ATOM 0 HG3 GLU A 58 10.976 0.758 -5.065 1.00 0.00 H new ATOM 330 N GLY A 59 7.576 2.698 -4.944 1.00 0.00 N ATOM 331 CA GLY A 59 6.339 1.956 -5.116 1.00 0.00 C ATOM 332 C GLY A 59 6.367 1.134 -6.406 1.00 0.00 C ATOM 333 O GLY A 59 5.539 1.336 -7.293 1.00 0.00 O ATOM 0 H GLY A 59 7.482 3.710 -5.031 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.186 1.295 -4.263 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.496 2.647 -5.139 1.00 0.00 H new ATOM 337 N ASP A 60 7.329 0.225 -6.470 1.00 0.00 N ATOM 338 CA ASP A 60 7.476 -0.628 -7.637 1.00 0.00 C ATOM 339 C ASP A 60 6.500 -1.802 -7.531 1.00 0.00 C ATOM 340 O ASP A 60 6.019 -2.307 -8.544 1.00 0.00 O ATOM 341 CB ASP A 60 8.893 -1.198 -7.727 1.00 0.00 C ATOM 342 CG ASP A 60 9.995 -0.159 -7.942 1.00 0.00 C ATOM 343 OD1 ASP A 60 9.752 0.769 -8.744 1.00 0.00 O ATOM 344 OD2 ASP A 60 11.056 -0.315 -7.300 1.00 0.00 O ATOM 0 H ASP A 60 8.014 0.061 -5.733 1.00 0.00 H new ATOM 0 HA ASP A 60 7.272 -0.026 -8.523 1.00 0.00 H new ATOM 0 HB2 ASP A 60 9.106 -1.748 -6.810 1.00 0.00 H new ATOM 0 HB3 ASP A 60 8.928 -1.917 -8.545 1.00 0.00 H new ATOM 349 N GLN A 61 6.238 -2.203 -6.296 1.00 0.00 N ATOM 350 CA GLN A 61 5.329 -3.308 -6.044 1.00 0.00 C ATOM 351 C GLN A 61 3.878 -2.828 -6.113 1.00 0.00 C ATOM 352 O GLN A 61 3.041 -3.459 -6.756 1.00 0.00 O ATOM 353 CB GLN A 61 5.626 -3.967 -4.696 1.00 0.00 C ATOM 354 CG GLN A 61 4.699 -5.160 -4.452 1.00 0.00 C ATOM 355 CD GLN A 61 3.945 -5.007 -3.130 1.00 0.00 C ATOM 356 OE1 GLN A 61 3.989 -5.859 -2.258 1.00 0.00 O ATOM 357 NE2 GLN A 61 3.251 -3.876 -3.030 1.00 0.00 N ATOM 0 H GLN A 61 6.640 -1.782 -5.458 1.00 0.00 H new ATOM 0 HA GLN A 61 5.479 -4.060 -6.819 1.00 0.00 H new ATOM 0 HB2 GLN A 61 6.664 -4.298 -4.670 1.00 0.00 H new ATOM 0 HB3 GLN A 61 5.504 -3.237 -3.896 1.00 0.00 H new ATOM 0 HG2 GLN A 61 3.987 -5.246 -5.273 1.00 0.00 H new ATOM 0 HG3 GLN A 61 5.282 -6.081 -4.438 1.00 0.00 H new ATOM 0 HE21 GLN A 61 3.257 -3.204 -3.798 1.00 0.00 H new ATOM 0 HE22 GLN A 61 2.713 -3.681 -2.186 1.00 0.00 H new ATOM 366 N GLU A 62 3.625 -1.715 -5.440 1.00 0.00 N ATOM 367 CA GLU A 62 2.289 -1.142 -5.416 1.00 0.00 C ATOM 368 C GLU A 62 1.773 -0.939 -6.842 1.00 0.00 C ATOM 369 O GLU A 62 0.571 -0.792 -7.056 1.00 0.00 O ATOM 370 CB GLU A 62 2.270 0.172 -4.634 1.00 0.00 C ATOM 371 CG GLU A 62 2.192 -0.087 -3.128 1.00 0.00 C ATOM 372 CD GLU A 62 1.468 1.055 -2.412 1.00 0.00 C ATOM 373 OE1 GLU A 62 0.278 1.262 -2.732 1.00 0.00 O ATOM 374 OE2 GLU A 62 2.122 1.696 -1.560 1.00 0.00 O ATOM 0 H GLU A 62 4.322 -1.195 -4.907 1.00 0.00 H new ATOM 0 HA GLU A 62 1.625 -1.840 -4.906 1.00 0.00 H new ATOM 0 HB2 GLU A 62 3.167 0.748 -4.862 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.417 0.774 -4.948 1.00 0.00 H new ATOM 0 HG2 GLU A 62 1.670 -1.026 -2.943 1.00 0.00 H new ATOM 0 HG3 GLU A 62 3.197 -0.196 -2.722 1.00 0.00 H new ATOM 381 N GLU A 63 2.708 -0.938 -7.781 1.00 0.00 N ATOM 382 CA GLU A 63 2.363 -0.755 -9.181 1.00 0.00 C ATOM 383 C GLU A 63 1.028 -1.435 -9.491 1.00 0.00 C ATOM 384 O GLU A 63 0.172 -0.855 -10.158 1.00 0.00 O ATOM 385 CB GLU A 63 3.472 -1.283 -10.092 1.00 0.00 C ATOM 386 CG GLU A 63 3.262 -0.821 -11.536 1.00 0.00 C ATOM 387 CD GLU A 63 3.935 -1.778 -12.522 1.00 0.00 C ATOM 388 OE1 GLU A 63 3.320 -2.829 -12.802 1.00 0.00 O ATOM 389 OE2 GLU A 63 5.050 -1.437 -12.973 1.00 0.00 O ATOM 0 H GLU A 63 3.704 -1.061 -7.600 1.00 0.00 H new ATOM 0 HA GLU A 63 2.258 0.313 -9.373 1.00 0.00 H new ATOM 0 HB2 GLU A 63 4.440 -0.934 -9.732 1.00 0.00 H new ATOM 0 HB3 GLU A 63 3.491 -2.372 -10.054 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.195 -0.763 -11.751 1.00 0.00 H new ATOM 0 HG3 GLU A 63 3.668 0.182 -11.663 1.00 0.00 H new ATOM 396 N LEU A 64 0.892 -2.655 -8.993 1.00 0.00 N ATOM 397 CA LEU A 64 -0.325 -3.420 -9.209 1.00 0.00 C ATOM 398 C LEU A 64 -0.833 -3.951 -7.867 1.00 0.00 C ATOM 399 O LEU A 64 -1.810 -4.697 -7.820 1.00 0.00 O ATOM 400 CB LEU A 64 -0.092 -4.513 -10.254 1.00 0.00 C ATOM 401 CG LEU A 64 0.662 -5.753 -9.771 1.00 0.00 C ATOM 402 CD1 LEU A 64 0.224 -6.997 -10.546 1.00 0.00 C ATOM 403 CD2 LEU A 64 2.175 -5.537 -9.842 1.00 0.00 C ATOM 0 H LEU A 64 1.604 -3.133 -8.441 1.00 0.00 H new ATOM 0 HA LEU A 64 -1.109 -2.782 -9.618 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.060 -4.829 -10.642 1.00 0.00 H new ATOM 0 HB3 LEU A 64 0.459 -4.079 -11.088 1.00 0.00 H new ATOM 0 HG LEU A 64 0.409 -5.920 -8.724 1.00 0.00 H new ATOM 0 HD11 LEU A 64 0.775 -7.865 -10.183 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -0.844 -7.159 -10.401 1.00 0.00 H new ATOM 0 HD13 LEU A 64 0.428 -6.855 -11.607 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.687 -6.434 -9.493 1.00 0.00 H new ATOM 0 HD22 LEU A 64 2.465 -5.331 -10.872 1.00 0.00 H new ATOM 0 HD23 LEU A 64 2.452 -4.692 -9.211 1.00 0.00 H new ATOM 415 N SER A 65 -0.147 -3.545 -6.808 1.00 0.00 N ATOM 416 CA SER A 65 -0.517 -3.971 -5.469 1.00 0.00 C ATOM 417 C SER A 65 -1.370 -2.895 -4.794 1.00 0.00 C ATOM 418 O SER A 65 -2.007 -3.151 -3.774 1.00 0.00 O ATOM 419 CB SER A 65 0.723 -4.272 -4.625 1.00 0.00 C ATOM 420 OG SER A 65 0.778 -5.639 -4.226 1.00 0.00 O ATOM 0 H SER A 65 0.663 -2.926 -6.850 1.00 0.00 H new ATOM 0 HA SER A 65 -1.100 -4.889 -5.551 1.00 0.00 H new ATOM 0 HB2 SER A 65 1.618 -4.024 -5.195 1.00 0.00 H new ATOM 0 HB3 SER A 65 0.722 -3.636 -3.740 1.00 0.00 H new ATOM 0 HG SER A 65 1.243 -5.710 -3.366 1.00 0.00 H new ATOM 426 N ALA A 66 -1.354 -1.712 -5.391 1.00 0.00 N ATOM 427 CA ALA A 66 -2.117 -0.595 -4.861 1.00 0.00 C ATOM 428 C ALA A 66 -3.540 -0.643 -5.422 1.00 0.00 C ATOM 429 O ALA A 66 -4.424 0.065 -4.944 1.00 0.00 O ATOM 430 CB ALA A 66 -1.403 0.716 -5.194 1.00 0.00 C ATOM 0 H ALA A 66 -0.824 -1.503 -6.237 1.00 0.00 H new ATOM 0 HA ALA A 66 -2.188 -0.660 -3.775 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -1.976 1.554 -4.796 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -0.408 0.712 -4.748 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -1.315 0.818 -6.276 1.00 0.00 H new ATOM 436 N LEU A 67 -3.716 -1.486 -6.430 1.00 0.00 N ATOM 437 CA LEU A 67 -5.016 -1.636 -7.062 1.00 0.00 C ATOM 438 C LEU A 67 -5.685 -2.911 -6.545 1.00 0.00 C ATOM 439 O LEU A 67 -6.894 -2.935 -6.319 1.00 0.00 O ATOM 440 CB LEU A 67 -4.880 -1.585 -8.585 1.00 0.00 C ATOM 441 CG LEU A 67 -5.677 -0.488 -9.293 1.00 0.00 C ATOM 442 CD1 LEU A 67 -7.165 -0.583 -8.951 1.00 0.00 C ATOM 443 CD2 LEU A 67 -5.104 0.896 -8.978 1.00 0.00 C ATOM 0 H LEU A 67 -2.980 -2.072 -6.824 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.668 -0.804 -6.796 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.826 -1.458 -8.832 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -5.188 -2.549 -8.990 1.00 0.00 H new ATOM 0 HG LEU A 67 -5.584 -0.639 -10.369 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -7.708 0.208 -9.467 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -7.550 -1.553 -9.267 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -7.299 -0.472 -7.875 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -5.689 1.658 -9.494 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -5.147 1.071 -7.903 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -4.068 0.946 -9.313 1.00 0.00 H new ATOM 455 N VAL A 68 -4.869 -3.941 -6.374 1.00 0.00 N ATOM 456 CA VAL A 68 -5.367 -5.217 -5.889 1.00 0.00 C ATOM 457 C VAL A 68 -6.091 -5.005 -4.558 1.00 0.00 C ATOM 458 O VAL A 68 -7.235 -5.426 -4.396 1.00 0.00 O ATOM 459 CB VAL A 68 -4.219 -6.224 -5.791 1.00 0.00 C ATOM 460 CG1 VAL A 68 -3.599 -6.484 -7.165 1.00 0.00 C ATOM 461 CG2 VAL A 68 -3.160 -5.752 -4.792 1.00 0.00 C ATOM 0 H VAL A 68 -3.867 -3.918 -6.563 1.00 0.00 H new ATOM 0 HA VAL A 68 -6.090 -5.635 -6.589 1.00 0.00 H new ATOM 0 HB VAL A 68 -4.629 -7.165 -5.425 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -2.786 -7.203 -7.067 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -4.358 -6.884 -7.837 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -3.211 -5.550 -7.572 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -2.355 -6.485 -4.741 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -2.757 -4.793 -5.116 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -3.613 -5.641 -3.807 1.00 0.00 H new ATOM 471 N GLU A 69 -5.394 -4.351 -3.640 1.00 0.00 N ATOM 472 CA GLU A 69 -5.957 -4.078 -2.329 1.00 0.00 C ATOM 473 C GLU A 69 -6.512 -2.653 -2.276 1.00 0.00 C ATOM 474 O GLU A 69 -7.717 -2.447 -2.409 1.00 0.00 O ATOM 475 CB GLU A 69 -4.917 -4.302 -1.229 1.00 0.00 C ATOM 476 CG GLU A 69 -5.332 -3.604 0.068 1.00 0.00 C ATOM 477 CD GLU A 69 -5.013 -4.475 1.285 1.00 0.00 C ATOM 478 OE1 GLU A 69 -4.031 -5.242 1.193 1.00 0.00 O ATOM 479 OE2 GLU A 69 -5.760 -4.354 2.281 1.00 0.00 O ATOM 0 H GLU A 69 -4.445 -4.003 -3.778 1.00 0.00 H new ATOM 0 HA GLU A 69 -6.778 -4.774 -2.155 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -4.797 -5.370 -1.049 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -3.949 -3.923 -1.556 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -4.813 -2.649 0.154 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -6.400 -3.386 0.042 1.00 0.00 H new ATOM 486 N ARG A 70 -5.606 -1.706 -2.081 1.00 0.00 N ATOM 487 CA ARG A 70 -5.991 -0.306 -2.009 1.00 0.00 C ATOM 488 C ARG A 70 -6.809 0.083 -3.241 1.00 0.00 C ATOM 489 O ARG A 70 -7.183 -0.774 -4.039 1.00 0.00 O ATOM 490 CB ARG A 70 -4.761 0.599 -1.915 1.00 0.00 C ATOM 491 CG ARG A 70 -3.911 0.243 -0.693 1.00 0.00 C ATOM 492 CD ARG A 70 -4.315 1.084 0.520 1.00 0.00 C ATOM 493 NE ARG A 70 -3.724 0.514 1.751 1.00 0.00 N ATOM 494 CZ ARG A 70 -2.462 0.729 2.147 1.00 0.00 C ATOM 495 NH1 ARG A 70 -1.651 1.501 1.411 1.00 0.00 N ATOM 496 NH2 ARG A 70 -2.011 0.171 3.278 1.00 0.00 N ATOM 0 H ARG A 70 -4.607 -1.880 -1.971 1.00 0.00 H new ATOM 0 HA ARG A 70 -6.595 -0.174 -1.111 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -4.162 0.500 -2.820 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -5.075 1.641 -1.853 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.027 -0.816 -0.461 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -2.857 0.406 -0.919 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -3.979 2.112 0.388 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -5.401 1.112 0.608 1.00 0.00 H new ATOM 0 HE ARG A 70 -4.314 -0.079 2.334 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -1.994 1.925 0.549 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -0.690 1.665 1.713 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -2.628 -0.417 3.838 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -1.050 0.335 3.580 1.00 0.00 H new ATOM 510 N GLY A 71 -7.064 1.379 -3.358 1.00 0.00 N ATOM 511 CA GLY A 71 -7.831 1.893 -4.479 1.00 0.00 C ATOM 512 C GLY A 71 -7.702 3.414 -4.581 1.00 0.00 C ATOM 513 O GLY A 71 -7.609 3.961 -5.678 1.00 0.00 O ATOM 0 H GLY A 71 -6.752 2.088 -2.694 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -7.483 1.432 -5.404 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -8.880 1.621 -4.362 1.00 0.00 H new ATOM 517 N HIS A 72 -7.702 4.054 -3.421 1.00 0.00 N ATOM 518 CA HIS A 72 -7.586 5.501 -3.365 1.00 0.00 C ATOM 519 C HIS A 72 -6.200 5.925 -3.854 1.00 0.00 C ATOM 520 O HIS A 72 -5.995 7.078 -4.230 1.00 0.00 O ATOM 521 CB HIS A 72 -7.902 6.018 -1.960 1.00 0.00 C ATOM 522 CG HIS A 72 -7.428 5.109 -0.851 1.00 0.00 C ATOM 523 ND1 HIS A 72 -8.178 4.859 0.285 1.00 0.00 N ATOM 524 CD2 HIS A 72 -6.275 4.394 -0.716 1.00 0.00 C ATOM 525 CE1 HIS A 72 -7.497 4.030 1.062 1.00 0.00 C ATOM 526 NE2 HIS A 72 -6.317 3.743 0.440 1.00 0.00 N ATOM 0 H HIS A 72 -7.781 3.597 -2.513 1.00 0.00 H new ATOM 0 HA HIS A 72 -8.322 5.953 -4.030 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -7.444 6.999 -1.833 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -8.979 6.155 -1.868 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -9.099 5.247 0.489 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.464 4.363 -1.429 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -7.819 3.648 2.020 1.00 0.00 H new ATOM 534 N LEU A 73 -5.283 4.968 -3.835 1.00 0.00 N ATOM 535 CA LEU A 73 -3.922 5.227 -4.272 1.00 0.00 C ATOM 536 C LEU A 73 -3.374 6.446 -3.526 1.00 0.00 C ATOM 537 O LEU A 73 -2.731 7.307 -4.124 1.00 0.00 O ATOM 538 CB LEU A 73 -3.864 5.362 -5.795 1.00 0.00 C ATOM 539 CG LEU A 73 -4.724 4.376 -6.588 1.00 0.00 C ATOM 540 CD1 LEU A 73 -5.504 5.093 -7.692 1.00 0.00 C ATOM 541 CD2 LEU A 73 -3.876 3.228 -7.139 1.00 0.00 C ATOM 0 H LEU A 73 -5.456 4.012 -3.524 1.00 0.00 H new ATOM 0 HA LEU A 73 -3.277 4.384 -4.025 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -4.167 6.374 -6.062 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -2.827 5.246 -6.111 1.00 0.00 H new ATOM 0 HG LEU A 73 -5.456 3.939 -5.909 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -6.107 4.369 -8.240 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -6.155 5.845 -7.247 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -4.806 5.576 -8.376 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -4.512 2.542 -7.698 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -3.106 3.628 -7.798 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -3.405 2.695 -6.313 1.00 0.00 H new ATOM 553 N ALA A 74 -3.649 6.479 -2.230 1.00 0.00 N ATOM 554 CA ALA A 74 -3.192 7.578 -1.396 1.00 0.00 C ATOM 555 C ALA A 74 -2.591 7.017 -0.106 1.00 0.00 C ATOM 556 O ALA A 74 -3.098 7.278 0.984 1.00 0.00 O ATOM 557 CB ALA A 74 -4.356 8.534 -1.129 1.00 0.00 C ATOM 0 H ALA A 74 -4.182 5.763 -1.737 1.00 0.00 H new ATOM 0 HA ALA A 74 -2.413 8.147 -1.903 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.014 9.358 -0.503 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -4.729 8.927 -2.075 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -5.156 7.999 -0.618 1.00 0.00 H new ATOM 563 N PRO A 75 -1.490 6.236 -0.277 1.00 0.00 N ATOM 564 CA PRO A 75 -0.814 5.637 0.861 1.00 0.00 C ATOM 565 C PRO A 75 0.002 6.680 1.627 1.00 0.00 C ATOM 566 O PRO A 75 0.260 6.519 2.818 1.00 0.00 O ATOM 567 CB PRO A 75 0.043 4.529 0.270 1.00 0.00 C ATOM 568 CG PRO A 75 0.174 4.848 -1.210 1.00 0.00 C ATOM 569 CD PRO A 75 -0.862 5.906 -1.553 1.00 0.00 C ATOM 0 HA PRO A 75 -1.508 5.235 1.599 1.00 0.00 H new ATOM 0 HB2 PRO A 75 1.021 4.494 0.750 1.00 0.00 H new ATOM 0 HB3 PRO A 75 -0.421 3.554 0.420 1.00 0.00 H new ATOM 0 HG2 PRO A 75 1.177 5.209 -1.435 1.00 0.00 H new ATOM 0 HG3 PRO A 75 0.016 3.951 -1.809 1.00 0.00 H new ATOM 0 HD2 PRO A 75 -0.398 6.783 -2.005 1.00 0.00 H new ATOM 0 HD3 PRO A 75 -1.593 5.528 -2.268 1.00 0.00 H new ATOM 577 N TRP A 76 0.384 7.727 0.911 1.00 0.00 N ATOM 578 CA TRP A 76 1.166 8.797 1.508 1.00 0.00 C ATOM 579 C TRP A 76 0.197 9.881 1.983 1.00 0.00 C ATOM 580 O TRP A 76 0.326 10.390 3.095 1.00 0.00 O ATOM 581 CB TRP A 76 2.216 9.322 0.527 1.00 0.00 C ATOM 582 CG TRP A 76 1.630 10.083 -0.663 1.00 0.00 C ATOM 583 CD1 TRP A 76 1.340 11.389 -0.746 1.00 0.00 C ATOM 584 CD2 TRP A 76 1.273 9.529 -1.947 1.00 0.00 C ATOM 585 NE1 TRP A 76 0.824 11.715 -1.984 1.00 0.00 N ATOM 586 CE2 TRP A 76 0.782 10.548 -2.737 1.00 0.00 C ATOM 587 CE3 TRP A 76 1.361 8.209 -2.424 1.00 0.00 C ATOM 588 CZ2 TRP A 76 0.341 10.354 -4.052 1.00 0.00 C ATOM 589 CZ3 TRP A 76 0.917 8.032 -3.740 1.00 0.00 C ATOM 590 CH2 TRP A 76 0.420 9.048 -4.549 1.00 0.00 C ATOM 0 H TRP A 76 0.167 7.858 -0.077 1.00 0.00 H new ATOM 0 HA TRP A 76 1.728 8.431 2.367 1.00 0.00 H new ATOM 0 HB2 TRP A 76 2.902 9.978 1.062 1.00 0.00 H new ATOM 0 HB3 TRP A 76 2.803 8.482 0.155 1.00 0.00 H new ATOM 0 HD1 TRP A 76 1.491 12.097 0.055 1.00 0.00 H new ATOM 0 HE1 TRP A 76 0.528 12.642 -2.290 1.00 0.00 H new ATOM 0 HE3 TRP A 76 1.741 7.396 -1.823 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 -0.040 11.168 -4.650 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 0.964 7.036 -4.156 1.00 0.00 H new ATOM 0 HH2 TRP A 76 0.096 8.830 -5.556 1.00 0.00 H new ATOM 601 N ASP A 77 -0.753 10.203 1.117 1.00 0.00 N ATOM 602 CA ASP A 77 -1.743 11.218 1.434 1.00 0.00 C ATOM 603 C ASP A 77 -2.719 10.664 2.474 1.00 0.00 C ATOM 604 O ASP A 77 -3.105 11.369 3.406 1.00 0.00 O ATOM 605 CB ASP A 77 -2.547 11.610 0.193 1.00 0.00 C ATOM 606 CG ASP A 77 -2.520 13.100 -0.151 1.00 0.00 C ATOM 607 OD1 ASP A 77 -1.656 13.799 0.422 1.00 0.00 O ATOM 608 OD2 ASP A 77 -3.363 13.508 -0.979 1.00 0.00 O ATOM 0 H ASP A 77 -0.858 9.778 0.196 1.00 0.00 H new ATOM 0 HA ASP A 77 -1.218 12.094 1.815 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -2.166 11.049 -0.660 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -3.583 11.305 0.339 1.00 0.00 H new ATOM 613 N VAL A 78 -3.091 9.407 2.280 1.00 0.00 N ATOM 614 CA VAL A 78 -4.014 8.751 3.190 1.00 0.00 C ATOM 615 C VAL A 78 -5.101 9.743 3.610 1.00 0.00 C ATOM 616 O VAL A 78 -5.391 9.884 4.797 1.00 0.00 O ATOM 617 CB VAL A 78 -3.250 8.163 4.377 1.00 0.00 C ATOM 618 CG1 VAL A 78 -2.564 6.850 3.992 1.00 0.00 C ATOM 619 CG2 VAL A 78 -2.238 9.168 4.931 1.00 0.00 C ATOM 0 H VAL A 78 -2.770 8.826 1.506 1.00 0.00 H new ATOM 0 HA VAL A 78 -4.510 7.916 2.695 1.00 0.00 H new ATOM 0 HB VAL A 78 -3.972 7.946 5.165 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -2.028 6.453 4.854 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -3.314 6.129 3.668 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -1.861 7.032 3.179 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -1.709 8.724 5.774 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -1.523 9.431 4.152 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -2.760 10.065 5.262 1.00 0.00 H new ATOM 629 N ASP A 79 -5.671 10.403 2.613 1.00 0.00 N ATOM 630 CA ASP A 79 -6.719 11.378 2.865 1.00 0.00 C ATOM 631 C ASP A 79 -8.082 10.732 2.609 1.00 0.00 C ATOM 632 O ASP A 79 -8.882 10.576 3.530 1.00 0.00 O ATOM 633 CB ASP A 79 -6.585 12.584 1.933 1.00 0.00 C ATOM 634 CG ASP A 79 -6.244 13.904 2.628 1.00 0.00 C ATOM 635 OD1 ASP A 79 -6.763 14.106 3.747 1.00 0.00 O ATOM 636 OD2 ASP A 79 -5.472 14.680 2.024 1.00 0.00 O ATOM 0 H ASP A 79 -5.428 10.282 1.630 1.00 0.00 H new ATOM 0 HA ASP A 79 -6.629 11.710 3.899 1.00 0.00 H new ATOM 0 HB2 ASP A 79 -5.812 12.369 1.195 1.00 0.00 H new ATOM 0 HB3 ASP A 79 -7.521 12.709 1.388 1.00 0.00 H new ATOM 641 N ASP A 80 -8.305 10.374 1.353 1.00 0.00 N ATOM 642 CA ASP A 80 -9.558 9.748 0.964 1.00 0.00 C ATOM 643 C ASP A 80 -9.555 8.287 1.417 1.00 0.00 C ATOM 644 O ASP A 80 -9.515 7.377 0.591 1.00 0.00 O ATOM 645 CB ASP A 80 -9.737 9.771 -0.555 1.00 0.00 C ATOM 646 CG ASP A 80 -11.190 9.758 -1.035 1.00 0.00 C ATOM 647 OD1 ASP A 80 -12.010 10.435 -0.379 1.00 0.00 O ATOM 648 OD2 ASP A 80 -11.446 9.071 -2.048 1.00 0.00 O ATOM 0 H ASP A 80 -7.639 10.505 0.591 1.00 0.00 H new ATOM 0 HA ASP A 80 -10.371 10.303 1.432 1.00 0.00 H new ATOM 0 HB2 ASP A 80 -9.248 10.661 -0.950 1.00 0.00 H new ATOM 0 HB3 ASP A 80 -9.222 8.909 -0.980 1.00 0.00 H new ATOM 653 N LEU A 81 -9.599 8.107 2.729 1.00 0.00 N ATOM 654 CA LEU A 81 -9.602 6.772 3.303 1.00 0.00 C ATOM 655 C LEU A 81 -10.288 6.810 4.670 1.00 0.00 C ATOM 656 O LEU A 81 -11.491 6.575 4.772 1.00 0.00 O ATOM 657 CB LEU A 81 -8.182 6.203 3.342 1.00 0.00 C ATOM 658 CG LEU A 81 -7.987 4.948 4.196 1.00 0.00 C ATOM 659 CD1 LEU A 81 -7.774 5.313 5.666 1.00 0.00 C ATOM 660 CD2 LEU A 81 -9.150 3.972 4.010 1.00 0.00 C ATOM 0 H LEU A 81 -9.633 8.864 3.411 1.00 0.00 H new ATOM 0 HA LEU A 81 -10.177 6.089 2.677 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -7.875 5.976 2.321 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -7.511 6.978 3.712 1.00 0.00 H new ATOM 0 HG LEU A 81 -7.084 4.441 3.856 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -7.638 4.403 6.251 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -6.888 5.941 5.760 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -8.644 5.855 6.036 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -8.986 3.089 4.628 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -10.081 4.455 4.306 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -9.212 3.676 2.963 1.00 0.00 H new TER 672 LEU A 81