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 -56:sc= 0.162 USER MOD Single : A 47 THR OG1 : rot -44:sc= 0.155 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -3.27 K(o=-3.3,f=-5.2!) USER MOD Single : A 57 SER OG : rot 170:sc= 1.14 USER MOD Single : A 61 GLN : amide:sc= -0.0293 X(o=-0.029,f=-0.3) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HE2:sc= -7.37! C(o=-7.4!,f=-16!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 37 -10.643 -8.996 8.179 1.00 0.00 N ATOM 2 CA GLY A 37 -10.346 -8.075 7.096 1.00 0.00 C ATOM 3 C GLY A 37 -8.937 -7.495 7.239 1.00 0.00 C ATOM 4 O GLY A 37 -8.747 -6.283 7.139 1.00 0.00 O ATOM 0 HA2 GLY A 37 -10.435 -8.591 6.140 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.077 -7.266 7.091 1.00 0.00 H new ATOM 8 N SER A 38 -7.985 -8.387 7.472 1.00 0.00 N ATOM 9 CA SER A 38 -6.600 -7.979 7.631 1.00 0.00 C ATOM 10 C SER A 38 -5.726 -8.679 6.589 1.00 0.00 C ATOM 11 O SER A 38 -4.673 -9.222 6.921 1.00 0.00 O ATOM 12 CB SER A 38 -6.093 -8.286 9.042 1.00 0.00 C ATOM 13 OG SER A 38 -4.834 -7.672 9.302 1.00 0.00 O ATOM 0 H SER A 38 -8.146 -9.391 7.554 1.00 0.00 H new ATOM 0 HA SER A 38 -6.542 -6.901 7.480 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.823 -7.939 9.773 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.003 -9.365 9.168 1.00 0.00 H new ATOM 0 HG SER A 38 -4.188 -7.949 8.620 1.00 0.00 H new ATOM 19 N ILE A 39 -6.194 -8.644 5.350 1.00 0.00 N ATOM 20 CA ILE A 39 -5.468 -9.268 4.257 1.00 0.00 C ATOM 21 C ILE A 39 -5.341 -8.274 3.101 1.00 0.00 C ATOM 22 O ILE A 39 -4.263 -8.115 2.531 1.00 0.00 O ATOM 23 CB ILE A 39 -6.128 -10.591 3.862 1.00 0.00 C ATOM 24 CG1 ILE A 39 -6.228 -11.535 5.062 1.00 0.00 C ATOM 25 CG2 ILE A 39 -5.398 -11.237 2.683 1.00 0.00 C ATOM 26 CD1 ILE A 39 -7.517 -12.356 5.008 1.00 0.00 C ATOM 0 H ILE A 39 -7.068 -8.193 5.079 1.00 0.00 H new ATOM 0 HA ILE A 39 -4.456 -9.524 4.569 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.146 -10.380 3.534 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.367 -12.204 5.076 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.199 -10.958 5.986 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.887 -12.176 2.422 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -5.424 -10.564 1.826 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -4.362 -11.432 2.959 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -7.563 -13.019 5.872 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -8.376 -11.685 5.019 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -7.532 -12.950 4.094 1.00 0.00 H new ATOM 38 N ASP A 40 -6.457 -7.632 2.789 1.00 0.00 N ATOM 39 CA ASP A 40 -6.484 -6.658 1.711 1.00 0.00 C ATOM 40 C ASP A 40 -5.605 -5.463 2.088 1.00 0.00 C ATOM 41 O ASP A 40 -5.006 -4.831 1.219 1.00 0.00 O ATOM 42 CB ASP A 40 -7.904 -6.143 1.470 1.00 0.00 C ATOM 43 CG ASP A 40 -8.560 -6.636 0.178 1.00 0.00 C ATOM 44 OD1 ASP A 40 -8.929 -7.830 0.149 1.00 0.00 O ATOM 45 OD2 ASP A 40 -8.677 -5.808 -0.751 1.00 0.00 O ATOM 0 H ASP A 40 -7.349 -7.767 3.264 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.119 -7.145 0.807 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.529 -6.438 2.313 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.882 -5.053 1.456 1.00 0.00 H new ATOM 50 N ARG A 41 -5.556 -5.190 3.383 1.00 0.00 N ATOM 51 CA ARG A 41 -4.761 -4.083 3.885 1.00 0.00 C ATOM 52 C ARG A 41 -3.491 -4.604 4.560 1.00 0.00 C ATOM 53 O ARG A 41 -2.796 -3.856 5.246 1.00 0.00 O ATOM 54 CB ARG A 41 -5.555 -3.243 4.887 1.00 0.00 C ATOM 55 CG ARG A 41 -5.839 -4.037 6.164 1.00 0.00 C ATOM 56 CD ARG A 41 -5.767 -3.135 7.397 1.00 0.00 C ATOM 57 NE ARG A 41 -7.097 -2.546 7.672 1.00 0.00 N ATOM 58 CZ ARG A 41 -7.343 -1.675 8.660 1.00 0.00 C ATOM 59 NH1 ARG A 41 -6.351 -1.286 9.473 1.00 0.00 N ATOM 60 NH2 ARG A 41 -8.581 -1.193 8.835 1.00 0.00 N ATOM 0 H ARG A 41 -6.054 -5.717 4.100 1.00 0.00 H new ATOM 0 HA ARG A 41 -4.493 -3.456 3.035 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.997 -2.340 5.133 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -6.495 -2.924 4.436 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.827 -4.494 6.100 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -5.118 -4.849 6.260 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.430 -3.710 8.259 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -5.036 -2.343 7.236 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.875 -2.820 7.072 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -5.409 -1.653 9.340 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -6.538 -0.623 10.225 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -9.336 -1.489 8.216 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -8.769 -0.530 9.587 1.00 0.00 H new ATOM 74 N LEU A 42 -3.226 -5.884 4.343 1.00 0.00 N ATOM 75 CA LEU A 42 -2.052 -6.514 4.923 1.00 0.00 C ATOM 76 C LEU A 42 -0.808 -6.076 4.148 1.00 0.00 C ATOM 77 O LEU A 42 0.267 -5.928 4.726 1.00 0.00 O ATOM 78 CB LEU A 42 -2.235 -8.032 4.985 1.00 0.00 C ATOM 79 CG LEU A 42 -0.965 -8.851 5.226 1.00 0.00 C ATOM 80 CD1 LEU A 42 -0.167 -8.291 6.405 1.00 0.00 C ATOM 81 CD2 LEU A 42 -1.295 -10.334 5.410 1.00 0.00 C ATOM 0 H LEU A 42 -3.804 -6.502 3.774 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.916 -6.190 5.955 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.947 -8.260 5.778 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.685 -8.362 4.049 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.333 -8.769 4.342 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.730 -8.891 6.555 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.117 -7.260 6.195 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.779 -8.322 7.306 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.375 -10.893 5.580 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -1.957 -10.456 6.267 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.789 -10.711 4.514 1.00 0.00 H new ATOM 93 N ILE A 43 -0.997 -5.881 2.851 1.00 0.00 N ATOM 94 CA ILE A 43 0.097 -5.463 1.990 1.00 0.00 C ATOM 95 C ILE A 43 0.684 -4.153 2.520 1.00 0.00 C ATOM 96 O ILE A 43 1.861 -3.865 2.307 1.00 0.00 O ATOM 97 CB ILE A 43 -0.367 -5.385 0.534 1.00 0.00 C ATOM 98 CG1 ILE A 43 -1.289 -6.556 0.189 1.00 0.00 C ATOM 99 CG2 ILE A 43 0.828 -5.296 -0.417 1.00 0.00 C ATOM 100 CD1 ILE A 43 -2.707 -6.067 -0.109 1.00 0.00 C ATOM 0 H ILE A 43 -1.891 -6.005 2.376 1.00 0.00 H new ATOM 0 HA ILE A 43 0.898 -6.202 2.005 1.00 0.00 H new ATOM 0 HB ILE A 43 -0.948 -4.471 0.408 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.896 -7.091 -0.675 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.311 -7.263 1.018 1.00 0.00 H new ATOM 0 HG21 ILE A 43 0.471 -5.242 -1.446 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.410 -4.404 -0.187 1.00 0.00 H new ATOM 0 HG23 ILE A 43 1.455 -6.179 -0.297 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -3.342 -6.919 -0.351 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.106 -5.554 0.766 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -2.685 -5.379 -0.954 1.00 0.00 H new ATOM 112 N ASP A 44 -0.163 -3.393 3.198 1.00 0.00 N ATOM 113 CA ASP A 44 0.257 -2.120 3.760 1.00 0.00 C ATOM 114 C ASP A 44 1.507 -2.333 4.615 1.00 0.00 C ATOM 115 O ASP A 44 2.482 -1.594 4.489 1.00 0.00 O ATOM 116 CB ASP A 44 -0.833 -1.527 4.655 1.00 0.00 C ATOM 117 CG ASP A 44 -0.369 -0.395 5.574 1.00 0.00 C ATOM 118 OD1 ASP A 44 0.454 -0.690 6.467 1.00 0.00 O ATOM 119 OD2 ASP A 44 -0.848 0.740 5.362 1.00 0.00 O ATOM 0 H ASP A 44 -1.139 -3.634 3.371 1.00 0.00 H new ATOM 0 HA ASP A 44 0.457 -1.436 2.935 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -1.639 -1.154 4.023 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -1.252 -2.324 5.269 1.00 0.00 H new ATOM 124 N ARG A 45 1.439 -3.347 5.465 1.00 0.00 N ATOM 125 CA ARG A 45 2.553 -3.666 6.341 1.00 0.00 C ATOM 126 C ARG A 45 3.643 -4.409 5.564 1.00 0.00 C ATOM 127 O ARG A 45 4.659 -4.802 6.135 1.00 0.00 O ATOM 128 CB ARG A 45 2.099 -4.529 7.519 1.00 0.00 C ATOM 129 CG ARG A 45 1.135 -3.758 8.424 1.00 0.00 C ATOM 130 CD ARG A 45 -0.223 -3.570 7.744 1.00 0.00 C ATOM 131 NE ARG A 45 -1.282 -3.408 8.765 1.00 0.00 N ATOM 132 CZ ARG A 45 -1.447 -2.306 9.509 1.00 0.00 C ATOM 133 NH1 ARG A 45 -0.624 -1.261 9.349 1.00 0.00 N ATOM 134 NH2 ARG A 45 -2.436 -2.249 10.412 1.00 0.00 N ATOM 0 H ARG A 45 0.629 -3.959 5.566 1.00 0.00 H new ATOM 0 HA ARG A 45 2.951 -2.727 6.726 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.612 -5.431 7.148 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.967 -4.850 8.095 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.004 -4.295 9.363 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.561 -2.785 8.670 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.196 -2.695 7.094 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.444 -4.430 7.112 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.927 -4.184 8.912 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.128 -1.305 8.661 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.749 -0.422 9.915 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.063 -3.045 10.533 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.562 -1.410 10.978 1.00 0.00 H new ATOM 148 N ILE A 46 3.394 -4.578 4.274 1.00 0.00 N ATOM 149 CA ILE A 46 4.340 -5.267 3.413 1.00 0.00 C ATOM 150 C ILE A 46 4.948 -4.267 2.428 1.00 0.00 C ATOM 151 O ILE A 46 6.016 -4.511 1.869 1.00 0.00 O ATOM 152 CB ILE A 46 3.676 -6.468 2.738 1.00 0.00 C ATOM 153 CG1 ILE A 46 2.838 -7.266 3.740 1.00 0.00 C ATOM 154 CG2 ILE A 46 4.713 -7.344 2.032 1.00 0.00 C ATOM 155 CD1 ILE A 46 3.710 -8.250 4.522 1.00 0.00 C ATOM 0 H ILE A 46 2.550 -4.250 3.804 1.00 0.00 H new ATOM 0 HA ILE A 46 5.161 -5.676 4.001 1.00 0.00 H new ATOM 0 HB ILE A 46 2.995 -6.096 1.973 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.344 -6.583 4.431 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.054 -7.809 3.213 1.00 0.00 H new ATOM 0 HG21 ILE A 46 4.214 -8.191 1.561 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.228 -6.757 1.272 1.00 0.00 H new ATOM 0 HG23 ILE A 46 5.437 -7.709 2.760 1.00 0.00 H new ATOM 0 HD11 ILE A 46 3.091 -8.804 5.227 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.184 -8.946 3.830 1.00 0.00 H new ATOM 0 HD13 ILE A 46 4.478 -7.702 5.067 1.00 0.00 H new ATOM 167 N THR A 47 4.242 -3.161 2.245 1.00 0.00 N ATOM 168 CA THR A 47 4.698 -2.122 1.337 1.00 0.00 C ATOM 169 C THR A 47 4.929 -0.814 2.096 1.00 0.00 C ATOM 170 O THR A 47 5.396 0.168 1.520 1.00 0.00 O ATOM 171 CB THR A 47 3.674 -1.998 0.208 1.00 0.00 C ATOM 172 OG1 THR A 47 4.387 -1.342 -0.837 1.00 0.00 O ATOM 173 CG2 THR A 47 2.540 -1.028 0.550 1.00 0.00 C ATOM 0 H THR A 47 3.357 -2.961 2.711 1.00 0.00 H new ATOM 0 HA THR A 47 5.661 -2.378 0.894 1.00 0.00 H new ATOM 0 HB THR A 47 3.258 -2.981 -0.014 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.902 -0.597 -0.464 1.00 0.00 H new ATOM 0 HG21 THR A 47 1.841 -0.977 -0.285 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.017 -1.378 1.440 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.953 -0.037 0.739 1.00 0.00 H new ATOM 181 N GLU A 48 4.591 -0.842 3.377 1.00 0.00 N ATOM 182 CA GLU A 48 4.755 0.329 4.220 1.00 0.00 C ATOM 183 C GLU A 48 6.047 1.065 3.861 1.00 0.00 C ATOM 184 O GLU A 48 6.127 2.286 3.989 1.00 0.00 O ATOM 185 CB GLU A 48 4.736 -0.054 5.701 1.00 0.00 C ATOM 186 CG GLU A 48 6.119 -0.514 6.166 1.00 0.00 C ATOM 187 CD GLU A 48 6.959 0.672 6.645 1.00 0.00 C ATOM 188 OE1 GLU A 48 6.454 1.409 7.519 1.00 0.00 O ATOM 189 OE2 GLU A 48 8.087 0.814 6.126 1.00 0.00 O ATOM 0 H GLU A 48 4.204 -1.658 3.851 1.00 0.00 H new ATOM 0 HA GLU A 48 3.915 1.001 4.042 1.00 0.00 H new ATOM 0 HB2 GLU A 48 4.413 0.800 6.297 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.010 -0.850 5.865 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.013 -1.239 6.973 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.632 -1.021 5.348 1.00 0.00 H new ATOM 196 N ARG A 49 7.028 0.291 3.419 1.00 0.00 N ATOM 197 CA ARG A 49 8.313 0.854 3.041 1.00 0.00 C ATOM 198 C ARG A 49 8.113 2.061 2.121 1.00 0.00 C ATOM 199 O ARG A 49 8.982 2.927 2.030 1.00 0.00 O ATOM 200 CB ARG A 49 9.180 -0.184 2.327 1.00 0.00 C ATOM 201 CG ARG A 49 8.526 -0.640 1.021 1.00 0.00 C ATOM 202 CD ARG A 49 9.402 -0.289 -0.183 1.00 0.00 C ATOM 203 NE ARG A 49 10.341 -1.397 -0.467 1.00 0.00 N ATOM 204 CZ ARG A 49 10.041 -2.460 -1.225 1.00 0.00 C ATOM 205 NH1 ARG A 49 8.826 -2.567 -1.779 1.00 0.00 N ATOM 206 NH2 ARG A 49 10.957 -3.418 -1.428 1.00 0.00 N ATOM 0 H ARG A 49 6.958 -0.721 3.314 1.00 0.00 H new ATOM 0 HA ARG A 49 8.819 1.168 3.954 1.00 0.00 H new ATOM 0 HB2 ARG A 49 10.162 0.240 2.117 1.00 0.00 H new ATOM 0 HB3 ARG A 49 9.336 -1.043 2.979 1.00 0.00 H new ATOM 0 HG2 ARG A 49 8.358 -1.716 1.051 1.00 0.00 H new ATOM 0 HG3 ARG A 49 7.550 -0.167 0.915 1.00 0.00 H new ATOM 0 HD2 ARG A 49 8.776 -0.099 -1.055 1.00 0.00 H new ATOM 0 HD3 ARG A 49 9.958 0.627 0.016 1.00 0.00 H new ATOM 0 HE ARG A 49 11.275 -1.348 -0.060 1.00 0.00 H new ATOM 0 HH11 ARG A 49 8.129 -1.839 -1.624 1.00 0.00 H new ATOM 0 HH12 ARG A 49 8.598 -3.377 -2.356 1.00 0.00 H new ATOM 0 HH21 ARG A 49 11.882 -3.337 -1.005 1.00 0.00 H new ATOM 0 HH22 ARG A 49 10.729 -4.228 -2.005 1.00 0.00 H new ATOM 220 N ALA A 50 6.964 2.080 1.463 1.00 0.00 N ATOM 221 CA ALA A 50 6.639 3.166 0.554 1.00 0.00 C ATOM 222 C ALA A 50 6.140 4.368 1.360 1.00 0.00 C ATOM 223 O ALA A 50 6.809 5.398 1.423 1.00 0.00 O ATOM 224 CB ALA A 50 5.611 2.684 -0.471 1.00 0.00 C ATOM 0 H ALA A 50 6.246 1.360 1.541 1.00 0.00 H new ATOM 0 HA ALA A 50 7.524 3.483 0.003 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.367 3.499 -1.153 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.025 1.849 -1.037 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.707 2.360 0.045 1.00 0.00 H new ATOM 230 N GLU A 51 4.969 4.195 1.955 1.00 0.00 N ATOM 231 CA GLU A 51 4.373 5.252 2.753 1.00 0.00 C ATOM 232 C GLU A 51 5.320 5.663 3.883 1.00 0.00 C ATOM 233 O GLU A 51 5.190 6.751 4.442 1.00 0.00 O ATOM 234 CB GLU A 51 3.013 4.821 3.307 1.00 0.00 C ATOM 235 CG GLU A 51 3.154 3.593 4.209 1.00 0.00 C ATOM 236 CD GLU A 51 2.603 3.874 5.608 1.00 0.00 C ATOM 237 OE1 GLU A 51 1.471 4.399 5.678 1.00 0.00 O ATOM 238 OE2 GLU A 51 3.328 3.558 6.577 1.00 0.00 O ATOM 0 H GLU A 51 4.417 3.339 1.900 1.00 0.00 H new ATOM 0 HA GLU A 51 4.209 6.117 2.110 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.569 5.642 3.870 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.335 4.596 2.483 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.622 2.750 3.767 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.203 3.307 4.278 1.00 0.00 H new ATOM 245 N ASP A 52 6.251 4.771 4.184 1.00 0.00 N ATOM 246 CA ASP A 52 7.220 5.027 5.237 1.00 0.00 C ATOM 247 C ASP A 52 7.978 6.318 4.923 1.00 0.00 C ATOM 248 O ASP A 52 8.537 6.947 5.820 1.00 0.00 O ATOM 249 CB ASP A 52 8.240 3.891 5.335 1.00 0.00 C ATOM 250 CG ASP A 52 9.577 4.275 5.972 1.00 0.00 C ATOM 251 OD1 ASP A 52 10.417 4.835 5.236 1.00 0.00 O ATOM 252 OD2 ASP A 52 9.728 4.000 7.182 1.00 0.00 O ATOM 0 H ASP A 52 6.356 3.870 3.718 1.00 0.00 H new ATOM 0 HA ASP A 52 6.680 5.108 6.180 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.800 3.077 5.912 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.429 3.506 4.333 1.00 0.00 H new ATOM 257 N SER A 53 7.974 6.674 3.647 1.00 0.00 N ATOM 258 CA SER A 53 8.655 7.878 3.204 1.00 0.00 C ATOM 259 C SER A 53 7.675 8.791 2.463 1.00 0.00 C ATOM 260 O SER A 53 7.572 9.977 2.771 1.00 0.00 O ATOM 261 CB SER A 53 9.846 7.539 2.305 1.00 0.00 C ATOM 262 OG SER A 53 10.798 8.599 2.258 1.00 0.00 O ATOM 0 H SER A 53 7.510 6.149 2.906 1.00 0.00 H new ATOM 0 HA SER A 53 9.034 8.399 4.083 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.330 6.633 2.670 1.00 0.00 H new ATOM 0 HB3 SER A 53 9.490 7.326 1.297 1.00 0.00 H new ATOM 0 HG SER A 53 11.544 8.343 1.676 1.00 0.00 H new ATOM 268 N GLY A 54 6.980 8.203 1.501 1.00 0.00 N ATOM 269 CA GLY A 54 6.012 8.948 0.715 1.00 0.00 C ATOM 270 C GLY A 54 5.732 8.248 -0.617 1.00 0.00 C ATOM 271 O GLY A 54 5.656 8.897 -1.659 1.00 0.00 O ATOM 0 H GLY A 54 7.068 7.219 1.248 1.00 0.00 H new ATOM 0 HA2 GLY A 54 5.084 9.052 1.277 1.00 0.00 H new ATOM 0 HA3 GLY A 54 6.386 9.955 0.529 1.00 0.00 H new ATOM 275 N ASN A 55 5.587 6.934 -0.539 1.00 0.00 N ATOM 276 CA ASN A 55 5.317 6.139 -1.725 1.00 0.00 C ATOM 277 C ASN A 55 6.556 6.134 -2.623 1.00 0.00 C ATOM 278 O ASN A 55 7.183 5.093 -2.816 1.00 0.00 O ATOM 279 CB ASN A 55 4.154 6.725 -2.528 1.00 0.00 C ATOM 280 CG ASN A 55 3.655 5.729 -3.577 1.00 0.00 C ATOM 281 OD1 ASN A 55 4.060 4.579 -3.621 1.00 0.00 O ATOM 282 ND2 ASN A 55 2.756 6.233 -4.418 1.00 0.00 N ATOM 0 H ASN A 55 5.651 6.399 0.327 1.00 0.00 H new ATOM 0 HA ASN A 55 5.061 5.130 -1.403 1.00 0.00 H new ATOM 0 HB2 ASN A 55 3.338 6.988 -1.854 1.00 0.00 H new ATOM 0 HB3 ASN A 55 4.473 7.645 -3.018 1.00 0.00 H new ATOM 0 HD21 ASN A 55 2.363 5.648 -5.155 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.460 7.205 -4.326 1.00 0.00 H new ATOM 289 N GLU A 56 6.872 7.309 -3.147 1.00 0.00 N ATOM 290 CA GLU A 56 8.025 7.453 -4.020 1.00 0.00 C ATOM 291 C GLU A 56 9.184 6.591 -3.515 1.00 0.00 C ATOM 292 O GLU A 56 9.957 6.058 -4.309 1.00 0.00 O ATOM 293 CB GLU A 56 8.443 8.920 -4.139 1.00 0.00 C ATOM 294 CG GLU A 56 7.269 9.789 -4.594 1.00 0.00 C ATOM 295 CD GLU A 56 7.758 11.147 -5.103 1.00 0.00 C ATOM 296 OE1 GLU A 56 8.377 11.157 -6.189 1.00 0.00 O ATOM 297 OE2 GLU A 56 7.501 12.144 -4.394 1.00 0.00 O ATOM 0 H GLU A 56 6.350 8.170 -2.984 1.00 0.00 H new ATOM 0 HA GLU A 56 7.748 7.107 -5.016 1.00 0.00 H new ATOM 0 HB2 GLU A 56 8.812 9.276 -3.177 1.00 0.00 H new ATOM 0 HB3 GLU A 56 9.265 9.011 -4.849 1.00 0.00 H new ATOM 0 HG2 GLU A 56 6.718 9.278 -5.383 1.00 0.00 H new ATOM 0 HG3 GLU A 56 6.577 9.935 -3.765 1.00 0.00 H new ATOM 304 N SER A 57 9.268 6.483 -2.197 1.00 0.00 N ATOM 305 CA SER A 57 10.320 5.696 -1.576 1.00 0.00 C ATOM 306 C SER A 57 10.603 4.447 -2.415 1.00 0.00 C ATOM 307 O SER A 57 11.739 3.979 -2.473 1.00 0.00 O ATOM 308 CB SER A 57 9.942 5.301 -0.147 1.00 0.00 C ATOM 309 OG SER A 57 10.050 3.896 0.065 1.00 0.00 O ATOM 0 H SER A 57 8.625 6.927 -1.542 1.00 0.00 H new ATOM 0 HA SER A 57 11.222 6.307 -1.529 1.00 0.00 H new ATOM 0 HB2 SER A 57 10.589 5.825 0.557 1.00 0.00 H new ATOM 0 HB3 SER A 57 8.921 5.621 0.060 1.00 0.00 H new ATOM 0 HG SER A 57 9.951 3.701 1.020 1.00 0.00 H new ATOM 315 N GLU A 58 9.550 3.944 -3.042 1.00 0.00 N ATOM 316 CA GLU A 58 9.671 2.759 -3.874 1.00 0.00 C ATOM 317 C GLU A 58 8.285 2.224 -4.241 1.00 0.00 C ATOM 318 O GLU A 58 8.002 1.042 -4.052 1.00 0.00 O ATOM 319 CB GLU A 58 10.507 1.683 -3.178 1.00 0.00 C ATOM 320 CG GLU A 58 11.931 1.647 -3.738 1.00 0.00 C ATOM 321 CD GLU A 58 12.151 0.401 -4.597 1.00 0.00 C ATOM 322 OE1 GLU A 58 11.180 0.000 -5.275 1.00 0.00 O ATOM 323 OE2 GLU A 58 13.285 -0.124 -4.557 1.00 0.00 O ATOM 0 H GLU A 58 8.609 4.335 -2.991 1.00 0.00 H new ATOM 0 HA GLU A 58 10.187 3.036 -4.793 1.00 0.00 H new ATOM 0 HB2 GLU A 58 10.539 1.879 -2.106 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.036 0.709 -3.310 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.114 2.541 -4.334 1.00 0.00 H new ATOM 0 HG3 GLU A 58 12.649 1.659 -2.918 1.00 0.00 H new ATOM 330 N GLY A 59 7.458 3.120 -4.758 1.00 0.00 N ATOM 331 CA GLY A 59 6.109 2.753 -5.153 1.00 0.00 C ATOM 332 C GLY A 59 6.116 1.967 -6.466 1.00 0.00 C ATOM 333 O GLY A 59 5.489 2.376 -7.442 1.00 0.00 O ATOM 0 H GLY A 59 7.696 4.100 -4.913 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.647 2.153 -4.369 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.502 3.651 -5.266 1.00 0.00 H new ATOM 337 N ASP A 60 6.833 0.853 -6.447 1.00 0.00 N ATOM 338 CA ASP A 60 6.931 0.006 -7.624 1.00 0.00 C ATOM 339 C ASP A 60 6.190 -1.307 -7.364 1.00 0.00 C ATOM 340 O ASP A 60 5.524 -1.834 -8.254 1.00 0.00 O ATOM 341 CB ASP A 60 8.389 -0.328 -7.943 1.00 0.00 C ATOM 342 CG ASP A 60 9.059 0.601 -8.958 1.00 0.00 C ATOM 343 OD1 ASP A 60 8.482 1.683 -9.204 1.00 0.00 O ATOM 344 OD2 ASP A 60 10.132 0.209 -9.465 1.00 0.00 O ATOM 0 H ASP A 60 7.352 0.517 -5.635 1.00 0.00 H new ATOM 0 HA ASP A 60 6.493 0.544 -8.465 1.00 0.00 H new ATOM 0 HB2 ASP A 60 8.963 -0.303 -7.017 1.00 0.00 H new ATOM 0 HB3 ASP A 60 8.438 -1.349 -8.321 1.00 0.00 H new ATOM 349 N GLN A 61 6.333 -1.798 -6.142 1.00 0.00 N ATOM 350 CA GLN A 61 5.686 -3.040 -5.754 1.00 0.00 C ATOM 351 C GLN A 61 4.170 -2.848 -5.678 1.00 0.00 C ATOM 352 O GLN A 61 3.418 -3.531 -6.371 1.00 0.00 O ATOM 353 CB GLN A 61 6.241 -3.555 -4.425 1.00 0.00 C ATOM 354 CG GLN A 61 5.731 -4.967 -4.128 1.00 0.00 C ATOM 355 CD GLN A 61 6.721 -6.023 -4.624 1.00 0.00 C ATOM 356 OE1 GLN A 61 7.907 -5.978 -4.344 1.00 0.00 O ATOM 357 NE2 GLN A 61 6.168 -6.972 -5.374 1.00 0.00 N ATOM 0 H GLN A 61 6.887 -1.358 -5.407 1.00 0.00 H new ATOM 0 HA GLN A 61 5.899 -3.791 -6.515 1.00 0.00 H new ATOM 0 HB2 GLN A 61 7.330 -3.558 -4.458 1.00 0.00 H new ATOM 0 HB3 GLN A 61 5.948 -2.882 -3.619 1.00 0.00 H new ATOM 0 HG2 GLN A 61 5.576 -5.084 -3.055 1.00 0.00 H new ATOM 0 HG3 GLN A 61 4.764 -5.117 -4.608 1.00 0.00 H new ATOM 0 HE21 GLN A 61 5.167 -6.949 -5.570 1.00 0.00 H new ATOM 0 HE22 GLN A 61 6.745 -7.723 -5.754 1.00 0.00 H new ATOM 366 N GLU A 62 3.766 -1.914 -4.830 1.00 0.00 N ATOM 367 CA GLU A 62 2.353 -1.623 -4.654 1.00 0.00 C ATOM 368 C GLU A 62 1.718 -1.245 -5.994 1.00 0.00 C ATOM 369 O GLU A 62 0.506 -1.363 -6.166 1.00 0.00 O ATOM 370 CB GLU A 62 2.146 -0.516 -3.618 1.00 0.00 C ATOM 371 CG GLU A 62 2.612 0.836 -4.159 1.00 0.00 C ATOM 372 CD GLU A 62 2.675 1.881 -3.043 1.00 0.00 C ATOM 373 OE1 GLU A 62 3.142 1.510 -1.945 1.00 0.00 O ATOM 374 OE2 GLU A 62 2.256 3.027 -3.314 1.00 0.00 O ATOM 0 H GLU A 62 4.392 -1.349 -4.257 1.00 0.00 H new ATOM 0 HA GLU A 62 1.861 -2.521 -4.281 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.092 -0.459 -3.347 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.696 -0.757 -2.708 1.00 0.00 H new ATOM 0 HG2 GLU A 62 3.595 0.729 -4.618 1.00 0.00 H new ATOM 0 HG3 GLU A 62 1.931 1.174 -4.940 1.00 0.00 H new ATOM 381 N GLU A 63 2.566 -0.798 -6.909 1.00 0.00 N ATOM 382 CA GLU A 63 2.103 -0.402 -8.228 1.00 0.00 C ATOM 383 C GLU A 63 1.427 -1.581 -8.930 1.00 0.00 C ATOM 384 O GLU A 63 0.585 -1.388 -9.804 1.00 0.00 O ATOM 385 CB GLU A 63 3.255 0.150 -9.070 1.00 0.00 C ATOM 386 CG GLU A 63 2.729 0.862 -10.318 1.00 0.00 C ATOM 387 CD GLU A 63 3.790 1.798 -10.904 1.00 0.00 C ATOM 388 OE1 GLU A 63 3.928 2.912 -10.355 1.00 0.00 O ATOM 389 OE2 GLU A 63 4.437 1.377 -11.886 1.00 0.00 O ATOM 0 H GLU A 63 3.571 -0.701 -6.763 1.00 0.00 H new ATOM 0 HA GLU A 63 1.368 0.394 -8.110 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.847 0.844 -8.473 1.00 0.00 H new ATOM 0 HB3 GLU A 63 3.918 -0.664 -9.363 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.437 0.125 -11.066 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.835 1.432 -10.066 1.00 0.00 H new ATOM 396 N LEU A 64 1.822 -2.778 -8.520 1.00 0.00 N ATOM 397 CA LEU A 64 1.265 -3.989 -9.098 1.00 0.00 C ATOM 398 C LEU A 64 0.735 -4.886 -7.978 1.00 0.00 C ATOM 399 O LEU A 64 0.282 -6.001 -8.233 1.00 0.00 O ATOM 400 CB LEU A 64 2.294 -4.674 -10.000 1.00 0.00 C ATOM 401 CG LEU A 64 3.367 -5.499 -9.288 1.00 0.00 C ATOM 402 CD1 LEU A 64 3.094 -6.997 -9.433 1.00 0.00 C ATOM 403 CD2 LEU A 64 4.766 -5.121 -9.780 1.00 0.00 C ATOM 0 H LEU A 64 2.521 -2.935 -7.794 1.00 0.00 H new ATOM 0 HA LEU A 64 0.419 -3.750 -9.743 1.00 0.00 H new ATOM 0 HB2 LEU A 64 1.763 -5.326 -10.693 1.00 0.00 H new ATOM 0 HB3 LEU A 64 2.789 -3.909 -10.598 1.00 0.00 H new ATOM 0 HG LEU A 64 3.326 -5.266 -8.224 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.872 -7.560 -8.918 1.00 0.00 H new ATOM 0 HD12 LEU A 64 2.124 -7.234 -8.996 1.00 0.00 H new ATOM 0 HD13 LEU A 64 3.091 -7.266 -10.489 1.00 0.00 H new ATOM 0 HD21 LEU A 64 5.510 -5.722 -9.258 1.00 0.00 H new ATOM 0 HD22 LEU A 64 4.837 -5.306 -10.852 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.949 -4.065 -9.581 1.00 0.00 H new ATOM 415 N SER A 65 0.809 -4.367 -6.762 1.00 0.00 N ATOM 416 CA SER A 65 0.342 -5.107 -5.602 1.00 0.00 C ATOM 417 C SER A 65 -0.884 -4.417 -4.999 1.00 0.00 C ATOM 418 O SER A 65 -1.901 -5.061 -4.747 1.00 0.00 O ATOM 419 CB SER A 65 1.446 -5.240 -4.552 1.00 0.00 C ATOM 420 OG SER A 65 1.935 -6.575 -4.456 1.00 0.00 O ATOM 0 H SER A 65 1.186 -3.442 -6.554 1.00 0.00 H new ATOM 0 HA SER A 65 0.064 -6.110 -5.926 1.00 0.00 H new ATOM 0 HB2 SER A 65 2.268 -4.570 -4.804 1.00 0.00 H new ATOM 0 HB3 SER A 65 1.063 -4.924 -3.582 1.00 0.00 H new ATOM 0 HG SER A 65 2.640 -6.617 -3.776 1.00 0.00 H new ATOM 426 N ALA A 66 -0.746 -3.117 -4.786 1.00 0.00 N ATOM 427 CA ALA A 66 -1.829 -2.333 -4.218 1.00 0.00 C ATOM 428 C ALA A 66 -2.913 -2.125 -5.278 1.00 0.00 C ATOM 429 O ALA A 66 -4.020 -1.691 -4.962 1.00 0.00 O ATOM 430 CB ALA A 66 -1.276 -1.011 -3.681 1.00 0.00 C ATOM 0 H ALA A 66 0.100 -2.587 -4.997 1.00 0.00 H new ATOM 0 HA ALA A 66 -2.285 -2.859 -3.380 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -2.089 -0.423 -3.255 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -0.532 -1.214 -2.910 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -0.812 -0.453 -4.495 1.00 0.00 H new ATOM 436 N LEU A 67 -2.556 -2.442 -6.513 1.00 0.00 N ATOM 437 CA LEU A 67 -3.484 -2.295 -7.622 1.00 0.00 C ATOM 438 C LEU A 67 -4.282 -3.590 -7.788 1.00 0.00 C ATOM 439 O LEU A 67 -5.055 -3.730 -8.735 1.00 0.00 O ATOM 440 CB LEU A 67 -2.742 -1.864 -8.888 1.00 0.00 C ATOM 441 CG LEU A 67 -3.095 -0.479 -9.434 1.00 0.00 C ATOM 442 CD1 LEU A 67 -4.607 -0.335 -9.625 1.00 0.00 C ATOM 443 CD2 LEU A 67 -2.523 0.624 -8.542 1.00 0.00 C ATOM 0 H LEU A 67 -1.637 -2.800 -6.771 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.202 -1.501 -7.415 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -1.671 -1.890 -8.685 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -2.937 -2.600 -9.668 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.634 -0.371 -10.416 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -4.832 0.658 -10.014 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -4.958 -1.089 -10.330 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -5.109 -0.472 -8.667 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.788 1.598 -8.953 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.935 0.529 -7.537 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -1.438 0.532 -8.500 1.00 0.00 H new ATOM 455 N VAL A 68 -4.069 -4.504 -6.852 1.00 0.00 N ATOM 456 CA VAL A 68 -4.759 -5.782 -6.883 1.00 0.00 C ATOM 457 C VAL A 68 -5.769 -5.839 -5.735 1.00 0.00 C ATOM 458 O VAL A 68 -6.721 -6.617 -5.779 1.00 0.00 O ATOM 459 CB VAL A 68 -3.744 -6.926 -6.844 1.00 0.00 C ATOM 460 CG1 VAL A 68 -4.445 -8.284 -6.914 1.00 0.00 C ATOM 461 CG2 VAL A 68 -2.713 -6.782 -7.965 1.00 0.00 C ATOM 0 H VAL A 68 -3.428 -4.384 -6.068 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.317 -5.892 -7.813 1.00 0.00 H new ATOM 0 HB VAL A 68 -3.214 -6.872 -5.893 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -3.701 -9.080 -6.885 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -5.121 -8.388 -6.066 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -5.013 -8.353 -7.842 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -2.003 -7.608 -7.915 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -3.220 -6.797 -8.930 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -2.180 -5.838 -7.850 1.00 0.00 H new ATOM 471 N GLU A 69 -5.527 -5.005 -4.734 1.00 0.00 N ATOM 472 CA GLU A 69 -6.403 -4.951 -3.577 1.00 0.00 C ATOM 473 C GLU A 69 -6.845 -3.510 -3.312 1.00 0.00 C ATOM 474 O GLU A 69 -7.985 -3.145 -3.596 1.00 0.00 O ATOM 475 CB GLU A 69 -5.722 -5.550 -2.345 1.00 0.00 C ATOM 476 CG GLU A 69 -5.258 -6.982 -2.617 1.00 0.00 C ATOM 477 CD GLU A 69 -5.795 -7.944 -1.556 1.00 0.00 C ATOM 478 OE1 GLU A 69 -6.997 -8.275 -1.646 1.00 0.00 O ATOM 479 OE2 GLU A 69 -4.992 -8.327 -0.678 1.00 0.00 O ATOM 0 H GLU A 69 -4.736 -4.361 -4.701 1.00 0.00 H new ATOM 0 HA GLU A 69 -7.289 -5.549 -3.789 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -4.868 -4.935 -2.062 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -6.414 -5.542 -1.503 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -5.598 -7.297 -3.604 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -4.169 -7.019 -2.628 1.00 0.00 H new ATOM 486 N ARG A 70 -5.920 -2.731 -2.772 1.00 0.00 N ATOM 487 CA ARG A 70 -6.200 -1.338 -2.466 1.00 0.00 C ATOM 488 C ARG A 70 -6.948 -0.680 -3.627 1.00 0.00 C ATOM 489 O ARG A 70 -6.557 -0.825 -4.784 1.00 0.00 O ATOM 490 CB ARG A 70 -4.908 -0.563 -2.197 1.00 0.00 C ATOM 491 CG ARG A 70 -4.163 -1.142 -0.993 1.00 0.00 C ATOM 492 CD ARG A 70 -5.024 -1.073 0.270 1.00 0.00 C ATOM 493 NE ARG A 70 -4.205 -0.619 1.417 1.00 0.00 N ATOM 494 CZ ARG A 70 -3.606 0.578 1.485 1.00 0.00 C ATOM 495 NH1 ARG A 70 -3.731 1.448 0.474 1.00 0.00 N ATOM 496 NH2 ARG A 70 -2.883 0.905 2.564 1.00 0.00 N ATOM 0 H ARG A 70 -4.976 -3.038 -2.538 1.00 0.00 H new ATOM 0 HA ARG A 70 -6.819 -1.313 -1.569 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -4.267 -0.600 -3.078 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -5.140 0.486 -2.015 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -3.889 -2.178 -1.194 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -3.236 -0.591 -0.836 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -5.858 -0.389 0.115 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -5.451 -2.053 0.483 1.00 0.00 H new ATOM 0 HE ARG A 70 -4.090 -1.257 2.204 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -4.282 1.199 -0.348 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -3.275 2.359 0.526 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -2.788 0.243 3.334 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -2.427 1.816 2.616 1.00 0.00 H new ATOM 510 N GLY A 71 -8.011 0.029 -3.277 1.00 0.00 N ATOM 511 CA GLY A 71 -8.818 0.710 -4.276 1.00 0.00 C ATOM 512 C GLY A 71 -8.719 2.229 -4.118 1.00 0.00 C ATOM 513 O GLY A 71 -8.937 2.971 -5.075 1.00 0.00 O ATOM 0 H GLY A 71 -8.332 0.147 -2.316 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -8.487 0.422 -5.274 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -9.858 0.398 -4.183 1.00 0.00 H new ATOM 517 N HIS A 72 -8.390 2.646 -2.905 1.00 0.00 N ATOM 518 CA HIS A 72 -8.259 4.062 -2.610 1.00 0.00 C ATOM 519 C HIS A 72 -6.950 4.591 -3.201 1.00 0.00 C ATOM 520 O HIS A 72 -6.741 5.801 -3.272 1.00 0.00 O ATOM 521 CB HIS A 72 -8.375 4.317 -1.105 1.00 0.00 C ATOM 522 CG HIS A 72 -7.676 3.286 -0.252 1.00 0.00 C ATOM 523 ND1 HIS A 72 -8.195 2.829 0.947 1.00 0.00 N ATOM 524 CD2 HIS A 72 -6.495 2.628 -0.437 1.00 0.00 C ATOM 525 CE1 HIS A 72 -7.356 1.937 1.453 1.00 0.00 C ATOM 526 NE2 HIS A 72 -6.303 1.815 0.594 1.00 0.00 N ATOM 0 H HIS A 72 -8.210 2.027 -2.114 1.00 0.00 H new ATOM 0 HA HIS A 72 -9.077 4.611 -3.077 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -7.961 5.300 -0.881 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -9.430 4.345 -0.832 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -9.074 3.128 1.369 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.830 2.748 -1.279 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -7.483 1.401 2.382 1.00 0.00 H new ATOM 534 N LEU A 73 -6.104 3.658 -3.611 1.00 0.00 N ATOM 535 CA LEU A 73 -4.822 4.014 -4.195 1.00 0.00 C ATOM 536 C LEU A 73 -4.225 5.192 -3.422 1.00 0.00 C ATOM 537 O LEU A 73 -3.626 6.088 -4.014 1.00 0.00 O ATOM 538 CB LEU A 73 -4.970 4.274 -5.695 1.00 0.00 C ATOM 539 CG LEU A 73 -6.032 3.445 -6.418 1.00 0.00 C ATOM 540 CD1 LEU A 73 -6.583 4.197 -7.631 1.00 0.00 C ATOM 541 CD2 LEU A 73 -5.487 2.066 -6.797 1.00 0.00 C ATOM 0 H LEU A 73 -6.281 2.655 -3.550 1.00 0.00 H new ATOM 0 HA LEU A 73 -4.120 3.185 -4.107 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -5.201 5.329 -5.839 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -4.007 4.090 -6.172 1.00 0.00 H new ATOM 0 HG LEU A 73 -6.865 3.285 -5.733 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -7.336 3.585 -8.127 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -7.034 5.134 -7.304 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -5.772 4.409 -8.327 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -6.262 1.497 -7.310 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -4.627 2.183 -7.456 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -5.183 1.534 -5.895 1.00 0.00 H new ATOM 553 N ALA A 74 -4.409 5.152 -2.110 1.00 0.00 N ATOM 554 CA ALA A 74 -3.896 6.205 -1.250 1.00 0.00 C ATOM 555 C ALA A 74 -3.141 5.577 -0.077 1.00 0.00 C ATOM 556 O ALA A 74 -3.577 5.673 1.069 1.00 0.00 O ATOM 557 CB ALA A 74 -5.051 7.096 -0.790 1.00 0.00 C ATOM 0 H ALA A 74 -4.906 4.407 -1.622 1.00 0.00 H new ATOM 0 HA ALA A 74 -3.193 6.837 -1.794 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.666 7.886 -0.145 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -5.536 7.541 -1.659 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -5.775 6.497 -0.238 1.00 0.00 H new ATOM 563 N PRO A 75 -1.992 4.931 -0.413 1.00 0.00 N ATOM 564 CA PRO A 75 -1.172 4.287 0.599 1.00 0.00 C ATOM 565 C PRO A 75 -0.393 5.322 1.414 1.00 0.00 C ATOM 566 O PRO A 75 -0.192 5.148 2.615 1.00 0.00 O ATOM 567 CB PRO A 75 -0.270 3.336 -0.171 1.00 0.00 C ATOM 568 CG PRO A 75 -0.292 3.818 -1.612 1.00 0.00 C ATOM 569 CD PRO A 75 -1.445 4.797 -1.760 1.00 0.00 C ATOM 0 HA PRO A 75 -1.764 3.744 1.336 1.00 0.00 H new ATOM 0 HB2 PRO A 75 0.744 3.348 0.230 1.00 0.00 H new ATOM 0 HB3 PRO A 75 -0.630 2.310 -0.097 1.00 0.00 H new ATOM 0 HG2 PRO A 75 0.652 4.299 -1.868 1.00 0.00 H new ATOM 0 HG3 PRO A 75 -0.416 2.977 -2.294 1.00 0.00 H new ATOM 0 HD2 PRO A 75 -1.102 5.757 -2.146 1.00 0.00 H new ATOM 0 HD3 PRO A 75 -2.195 4.423 -2.457 1.00 0.00 H new ATOM 577 N TRP A 76 0.024 6.376 0.728 1.00 0.00 N ATOM 578 CA TRP A 76 0.776 7.439 1.373 1.00 0.00 C ATOM 579 C TRP A 76 -0.222 8.382 2.048 1.00 0.00 C ATOM 580 O TRP A 76 0.048 8.908 3.126 1.00 0.00 O ATOM 581 CB TRP A 76 1.687 8.151 0.371 1.00 0.00 C ATOM 582 CG TRP A 76 0.938 8.995 -0.661 1.00 0.00 C ATOM 583 CD1 TRP A 76 0.573 10.281 -0.568 1.00 0.00 C ATOM 584 CD2 TRP A 76 0.475 8.557 -1.956 1.00 0.00 C ATOM 585 NE1 TRP A 76 -0.090 10.703 -1.702 1.00 0.00 N ATOM 586 CE2 TRP A 76 -0.151 9.621 -2.574 1.00 0.00 C ATOM 587 CE3 TRP A 76 0.580 7.304 -2.585 1.00 0.00 C ATOM 588 CZ2 TRP A 76 -0.720 9.540 -3.851 1.00 0.00 C ATOM 589 CZ3 TRP A 76 0.007 7.240 -3.861 1.00 0.00 C ATOM 590 CH2 TRP A 76 -0.626 8.302 -4.496 1.00 0.00 C ATOM 0 H TRP A 76 -0.145 6.517 -0.268 1.00 0.00 H new ATOM 0 HA TRP A 76 1.442 7.033 2.135 1.00 0.00 H new ATOM 0 HB2 TRP A 76 2.379 8.793 0.917 1.00 0.00 H new ATOM 0 HB3 TRP A 76 2.288 7.406 -0.151 1.00 0.00 H new ATOM 0 HD1 TRP A 76 0.773 10.909 0.288 1.00 0.00 H new ATOM 0 HE1 TRP A 76 -0.466 11.636 -1.870 1.00 0.00 H new ATOM 0 HE3 TRP A 76 1.064 6.458 -2.121 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 -1.205 10.387 -4.313 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 0.061 6.299 -4.389 1.00 0.00 H new ATOM 0 HH2 TRP A 76 -1.044 8.172 -5.483 1.00 0.00 H new ATOM 601 N ASP A 77 -1.355 8.566 1.386 1.00 0.00 N ATOM 602 CA ASP A 77 -2.394 9.437 1.908 1.00 0.00 C ATOM 603 C ASP A 77 -3.611 8.594 2.295 1.00 0.00 C ATOM 604 O ASP A 77 -4.701 8.789 1.759 1.00 0.00 O ATOM 605 CB ASP A 77 -2.839 10.456 0.858 1.00 0.00 C ATOM 606 CG ASP A 77 -3.615 11.654 1.407 1.00 0.00 C ATOM 607 OD1 ASP A 77 -3.289 12.071 2.540 1.00 0.00 O ATOM 608 OD2 ASP A 77 -4.517 12.127 0.683 1.00 0.00 O ATOM 0 H ASP A 77 -1.576 8.127 0.492 1.00 0.00 H new ATOM 0 HA ASP A 77 -1.990 9.964 2.772 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -1.957 10.823 0.333 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -3.460 9.947 0.120 1.00 0.00 H new ATOM 613 N VAL A 78 -3.385 7.676 3.223 1.00 0.00 N ATOM 614 CA VAL A 78 -4.450 6.804 3.688 1.00 0.00 C ATOM 615 C VAL A 78 -5.547 7.648 4.340 1.00 0.00 C ATOM 616 O VAL A 78 -6.655 7.164 4.567 1.00 0.00 O ATOM 617 CB VAL A 78 -3.880 5.736 4.625 1.00 0.00 C ATOM 618 CG1 VAL A 78 -2.948 4.786 3.871 1.00 0.00 C ATOM 619 CG2 VAL A 78 -3.164 6.378 5.815 1.00 0.00 C ATOM 0 H VAL A 78 -2.480 7.517 3.666 1.00 0.00 H new ATOM 0 HA VAL A 78 -4.903 6.274 2.850 1.00 0.00 H new ATOM 0 HB VAL A 78 -4.713 5.149 5.012 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -2.557 4.037 4.560 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -3.501 4.291 3.073 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -2.121 5.352 3.442 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -2.768 5.598 6.465 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -2.345 7.000 5.454 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -3.868 6.994 6.374 1.00 0.00 H new ATOM 629 N ASP A 79 -5.200 8.895 4.622 1.00 0.00 N ATOM 630 CA ASP A 79 -6.142 9.811 5.244 1.00 0.00 C ATOM 631 C ASP A 79 -7.418 9.872 4.402 1.00 0.00 C ATOM 632 O ASP A 79 -8.472 10.274 4.893 1.00 0.00 O ATOM 633 CB ASP A 79 -5.562 11.224 5.327 1.00 0.00 C ATOM 634 CG ASP A 79 -6.600 12.347 5.371 1.00 0.00 C ATOM 635 OD1 ASP A 79 -7.421 12.325 6.313 1.00 0.00 O ATOM 636 OD2 ASP A 79 -6.549 13.203 4.461 1.00 0.00 O ATOM 0 H ASP A 79 -4.280 9.293 4.432 1.00 0.00 H new ATOM 0 HA ASP A 79 -6.352 9.448 6.250 1.00 0.00 H new ATOM 0 HB2 ASP A 79 -4.937 11.292 6.217 1.00 0.00 H new ATOM 0 HB3 ASP A 79 -4.911 11.385 4.467 1.00 0.00 H new ATOM 641 N ASP A 80 -7.282 9.468 3.148 1.00 0.00 N ATOM 642 CA ASP A 80 -8.411 9.472 2.233 1.00 0.00 C ATOM 643 C ASP A 80 -9.546 8.635 2.827 1.00 0.00 C ATOM 644 O ASP A 80 -10.719 8.962 2.654 1.00 0.00 O ATOM 645 CB ASP A 80 -8.028 8.859 0.884 1.00 0.00 C ATOM 646 CG ASP A 80 -8.507 9.643 -0.340 1.00 0.00 C ATOM 647 OD1 ASP A 80 -8.226 10.860 -0.381 1.00 0.00 O ATOM 648 OD2 ASP A 80 -9.143 9.006 -1.208 1.00 0.00 O ATOM 0 H ASP A 80 -6.407 9.135 2.744 1.00 0.00 H new ATOM 0 HA ASP A 80 -8.722 10.506 2.085 1.00 0.00 H new ATOM 0 HB2 ASP A 80 -6.943 8.769 0.838 1.00 0.00 H new ATOM 0 HB3 ASP A 80 -8.434 7.849 0.832 1.00 0.00 H new ATOM 653 N LEU A 81 -9.157 7.572 3.515 1.00 0.00 N ATOM 654 CA LEU A 81 -10.127 6.686 4.136 1.00 0.00 C ATOM 655 C LEU A 81 -10.297 7.073 5.606 1.00 0.00 C ATOM 656 O LEU A 81 -11.403 7.021 6.141 1.00 0.00 O ATOM 657 CB LEU A 81 -9.728 5.224 3.927 1.00 0.00 C ATOM 658 CG LEU A 81 -8.317 4.842 4.380 1.00 0.00 C ATOM 659 CD1 LEU A 81 -8.298 3.439 4.990 1.00 0.00 C ATOM 660 CD2 LEU A 81 -7.316 4.981 3.231 1.00 0.00 C ATOM 0 H LEU A 81 -8.183 7.304 3.656 1.00 0.00 H new ATOM 0 HA LEU A 81 -11.102 6.797 3.662 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -10.442 4.594 4.458 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.823 4.990 2.867 1.00 0.00 H new ATOM 0 HG LEU A 81 -8.009 5.537 5.161 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -7.284 3.192 5.304 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -8.962 3.409 5.854 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -8.635 2.715 4.248 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -6.321 4.704 3.580 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -7.609 4.325 2.411 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -7.303 6.014 2.882 1.00 0.00 H new TER 672 LEU A 81