USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=10 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 24 SER OG : rot 180:sc= 0.0161 USER MOD Set 1.2: A 28 MET CE :methyl -152:sc= -0.359 (180deg=-1.26!) USER MOD Single : A 1 PHE N :NH3+ -120:sc= 1.05 (180deg=0.187) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 ASN : amide:sc= -0.164 X(o=-0.16,f=0) USER MOD Single : A 13 HIS : no HE2:sc= 0.719 K(o=0.72,f=-2.9!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.187 K(o=-0.19,f=-6.2!) USER MOD Single : A 22 THR OG1 : rot -11:sc= 0.182 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 1.4 K(o=1.4,f=-7.8!) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0416) USER MOD Single : A 34 HIS : no HD1:sc= -0.104 X(o=-0.1,f=-0.22) USER MOD Single : A 37 ASN : amide:sc= -0.0353 K(o=-0.035,f=-1) USER MOD Single : A 42 GLN : amide:sc= -0.0209 X(o=-0.021,f=-0.49) USER MOD Single : A 44 HIS : no HE2:sc= -0.605 K(o=-0.6,f=-2) USER MOD Single : A 51 HIS : no HD1:sc= -0.175 K(o=-0.17,f=-0.83) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -15.245 5.940 4.700 1.00 0.00 N ATOM 2 CA PHE A 1 -13.891 5.467 4.355 1.00 0.00 C ATOM 3 C PHE A 1 -13.275 6.444 3.376 1.00 0.00 C ATOM 4 O PHE A 1 -13.525 6.375 2.179 1.00 0.00 O ATOM 5 CB PHE A 1 -13.891 4.019 3.871 1.00 0.00 C ATOM 6 CG PHE A 1 -15.164 3.245 4.150 1.00 0.00 C ATOM 7 CD1 PHE A 1 -15.344 2.614 5.395 1.00 0.00 C ATOM 8 CD2 PHE A 1 -16.193 3.217 3.190 1.00 0.00 C ATOM 9 CE1 PHE A 1 -16.553 1.958 5.681 1.00 0.00 C ATOM 10 CE2 PHE A 1 -17.402 2.563 3.479 1.00 0.00 C ATOM 11 CZ PHE A 1 -17.584 1.935 4.724 1.00 0.00 C ATOM 0 H1 PHE A 1 -15.302 6.111 5.724 1.00 0.00 H new ATOM 0 H2 PHE A 1 -15.445 6.824 4.189 1.00 0.00 H new ATOM 0 H3 PHE A 1 -15.944 5.219 4.430 1.00 0.00 H new ATOM 0 HA PHE A 1 -13.266 5.446 5.248 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -13.709 4.012 2.796 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -13.057 3.496 4.339 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -14.553 2.634 6.130 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -16.053 3.698 2.233 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -16.691 1.471 6.635 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -18.193 2.542 2.744 1.00 0.00 H new ATOM 0 HZ PHE A 1 -18.515 1.435 4.946 1.00 0.00 H new ATOM 23 N GLN A 2 -12.541 7.404 3.940 1.00 0.00 N ATOM 24 CA GLN A 2 -11.701 8.363 3.252 1.00 0.00 C ATOM 25 C GLN A 2 -10.913 9.076 4.349 1.00 0.00 C ATOM 26 O GLN A 2 -11.493 9.434 5.377 1.00 0.00 O ATOM 27 CB GLN A 2 -12.521 9.336 2.384 1.00 0.00 C ATOM 28 CG GLN A 2 -13.688 10.028 3.105 1.00 0.00 C ATOM 29 CD GLN A 2 -14.537 10.855 2.137 1.00 0.00 C ATOM 30 OE1 GLN A 2 -15.210 10.311 1.265 1.00 0.00 O ATOM 31 NE2 GLN A 2 -14.554 12.176 2.289 1.00 0.00 N ATOM 0 H GLN A 2 -12.522 7.534 4.952 1.00 0.00 H new ATOM 0 HA GLN A 2 -11.032 7.873 2.545 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -11.851 10.102 1.992 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -12.916 8.790 1.528 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -14.314 9.278 3.589 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -13.299 10.674 3.892 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -13.990 12.613 3.018 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -15.131 12.752 1.677 1.00 0.00 H new ATOM 40 N GLY A 3 -9.602 9.253 4.165 1.00 0.00 N ATOM 41 CA GLY A 3 -8.771 10.179 4.940 1.00 0.00 C ATOM 42 C GLY A 3 -8.435 9.739 6.370 1.00 0.00 C ATOM 43 O GLY A 3 -7.295 9.894 6.786 1.00 0.00 O ATOM 0 H GLY A 3 -9.076 8.744 3.455 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -7.837 10.338 4.400 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -9.280 11.142 4.987 1.00 0.00 H new ATOM 47 N ASN A 4 -9.379 9.168 7.127 1.00 0.00 N ATOM 48 CA ASN A 4 -9.100 8.564 8.436 1.00 0.00 C ATOM 49 C ASN A 4 -8.153 7.365 8.283 1.00 0.00 C ATOM 50 O ASN A 4 -7.166 7.313 9.009 1.00 0.00 O ATOM 51 CB ASN A 4 -10.393 8.185 9.181 1.00 0.00 C ATOM 52 CG ASN A 4 -10.976 9.332 10.005 1.00 0.00 C ATOM 53 OD1 ASN A 4 -11.432 9.127 11.122 1.00 0.00 O ATOM 54 ND2 ASN A 4 -10.987 10.549 9.477 1.00 0.00 N ATOM 0 H ASN A 4 -10.359 9.111 6.849 1.00 0.00 H new ATOM 0 HA ASN A 4 -8.599 9.311 9.051 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.137 7.853 8.457 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.190 7.341 9.840 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -11.379 11.330 10.003 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -10.603 10.704 8.545 1.00 0.00 H new ATOM 61 N PRO A 5 -8.381 6.430 7.333 1.00 0.00 N ATOM 62 CA PRO A 5 -7.368 5.455 6.938 1.00 0.00 C ATOM 63 C PRO A 5 -6.043 6.108 6.487 1.00 0.00 C ATOM 64 O PRO A 5 -4.982 5.634 6.888 1.00 0.00 O ATOM 65 CB PRO A 5 -8.021 4.568 5.875 1.00 0.00 C ATOM 66 CG PRO A 5 -9.335 5.218 5.540 1.00 0.00 C ATOM 67 CD PRO A 5 -9.664 6.090 6.738 1.00 0.00 C ATOM 0 HA PRO A 5 -7.056 4.848 7.788 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.388 4.489 4.991 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.171 3.556 6.251 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -9.260 5.812 4.629 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -10.112 4.472 5.371 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.206 6.986 6.435 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.298 5.559 7.448 1.00 0.00 H new ATOM 75 N CYS A 6 -6.079 7.184 5.684 1.00 0.00 N ATOM 76 CA CYS A 6 -4.898 7.829 5.094 1.00 0.00 C ATOM 77 C CYS A 6 -4.559 9.159 5.791 1.00 0.00 C ATOM 78 O CYS A 6 -4.578 10.223 5.172 1.00 0.00 O ATOM 79 CB CYS A 6 -5.077 8.015 3.573 1.00 0.00 C ATOM 80 SG CYS A 6 -4.552 6.650 2.504 1.00 0.00 S ATOM 0 H CYS A 6 -6.953 7.640 5.422 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.048 7.166 5.254 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.132 8.210 3.378 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.528 8.908 3.275 1.00 0.00 H new ATOM 85 N GLU A 7 -4.160 9.095 7.064 1.00 0.00 N ATOM 86 CA GLU A 7 -3.622 10.244 7.808 1.00 0.00 C ATOM 87 C GLU A 7 -2.139 10.520 7.459 1.00 0.00 C ATOM 88 O GLU A 7 -1.518 11.432 7.993 1.00 0.00 O ATOM 89 CB GLU A 7 -3.845 9.963 9.308 1.00 0.00 C ATOM 90 CG GLU A 7 -3.743 11.191 10.238 1.00 0.00 C ATOM 91 CD GLU A 7 -2.393 11.384 10.950 1.00 0.00 C ATOM 92 OE1 GLU A 7 -1.772 10.365 11.330 1.00 0.00 O ATOM 93 OE2 GLU A 7 -2.041 12.562 11.190 1.00 0.00 O ATOM 0 H GLU A 7 -4.200 8.238 7.615 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.143 11.159 7.527 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.831 9.516 9.433 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -3.115 9.222 9.633 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.954 12.085 9.651 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.524 11.115 10.995 1.00 0.00 H new ATOM 100 N CYS A 8 -1.559 9.714 6.565 1.00 0.00 N ATOM 101 CA CYS A 8 -0.122 9.515 6.410 1.00 0.00 C ATOM 102 C CYS A 8 0.552 10.388 5.340 1.00 0.00 C ATOM 103 O CYS A 8 -0.126 10.959 4.484 1.00 0.00 O ATOM 104 CB CYS A 8 0.074 8.030 6.110 1.00 0.00 C ATOM 105 SG CYS A 8 0.423 7.098 7.613 1.00 0.00 S ATOM 0 H CYS A 8 -2.104 9.161 5.904 1.00 0.00 H new ATOM 0 HA CYS A 8 0.368 9.829 7.332 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.821 7.632 5.633 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.894 7.905 5.403 1.00 0.00 H new ATOM 110 N PRO A 9 1.901 10.477 5.352 1.00 0.00 N ATOM 111 CA PRO A 9 2.645 11.323 4.433 1.00 0.00 C ATOM 112 C PRO A 9 2.782 10.661 3.060 1.00 0.00 C ATOM 113 O PRO A 9 2.677 9.440 2.912 1.00 0.00 O ATOM 114 CB PRO A 9 4.018 11.503 5.088 1.00 0.00 C ATOM 115 CG PRO A 9 4.239 10.165 5.794 1.00 0.00 C ATOM 116 CD PRO A 9 2.829 9.759 6.225 1.00 0.00 C ATOM 0 HA PRO A 9 2.142 12.275 4.261 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.794 11.703 4.350 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.024 12.336 5.791 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.684 9.427 5.127 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.908 10.267 6.649 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.691 8.682 6.134 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.655 10.015 7.270 1.00 0.00 H new ATOM 124 N ARG A 10 3.149 11.459 2.053 1.00 0.00 N ATOM 125 CA ARG A 10 3.440 10.971 0.701 1.00 0.00 C ATOM 126 C ARG A 10 4.874 10.421 0.635 1.00 0.00 C ATOM 127 O ARG A 10 5.607 10.692 -0.310 1.00 0.00 O ATOM 128 CB ARG A 10 3.216 12.110 -0.320 1.00 0.00 C ATOM 129 CG ARG A 10 1.875 12.851 -0.153 1.00 0.00 C ATOM 130 CD ARG A 10 1.699 13.964 -1.193 1.00 0.00 C ATOM 131 NE ARG A 10 1.312 13.447 -2.519 1.00 0.00 N ATOM 132 CZ ARG A 10 1.085 14.200 -3.607 1.00 0.00 C ATOM 133 NH1 ARG A 10 1.379 15.502 -3.604 1.00 0.00 N ATOM 134 NH2 ARG A 10 0.553 13.648 -4.698 1.00 0.00 N ATOM 0 H ARG A 10 3.253 12.469 2.153 1.00 0.00 H new ATOM 0 HA ARG A 10 2.763 10.154 0.450 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.030 12.829 -0.230 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.267 11.696 -1.327 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.054 12.139 -0.242 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.819 13.278 0.848 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.940 14.664 -0.845 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.631 14.522 -1.283 1.00 0.00 H new ATOM 0 HE ARG A 10 1.209 12.437 -2.617 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.780 15.932 -2.771 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.203 16.066 -4.435 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.319 12.655 -4.705 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.380 14.219 -5.526 1.00 0.00 H new ATOM 148 N ALA A 11 5.281 9.657 1.649 1.00 0.00 N ATOM 149 CA ALA A 11 6.505 8.903 1.714 1.00 0.00 C ATOM 150 C ALA A 11 6.499 7.772 0.696 1.00 0.00 C ATOM 151 O ALA A 11 5.615 6.920 0.733 1.00 0.00 O ATOM 152 CB ALA A 11 6.719 8.377 3.137 1.00 0.00 C ATOM 0 H ALA A 11 4.719 9.551 2.494 1.00 0.00 H new ATOM 0 HA ALA A 11 7.339 9.559 1.464 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.647 7.807 3.179 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.777 9.216 3.830 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.885 7.733 3.416 1.00 0.00 H new ATOM 158 N LEU A 12 7.515 7.722 -0.167 1.00 0.00 N ATOM 159 CA LEU A 12 7.685 6.688 -1.181 1.00 0.00 C ATOM 160 C LEU A 12 8.374 5.454 -0.559 1.00 0.00 C ATOM 161 O LEU A 12 9.262 4.850 -1.163 1.00 0.00 O ATOM 162 CB LEU A 12 8.556 7.336 -2.277 1.00 0.00 C ATOM 163 CG LEU A 12 7.814 8.192 -3.318 1.00 0.00 C ATOM 164 CD1 LEU A 12 6.981 7.339 -4.284 1.00 0.00 C ATOM 165 CD2 LEU A 12 6.940 9.299 -2.720 1.00 0.00 C ATOM 0 H LEU A 12 8.260 8.419 -0.178 1.00 0.00 H new ATOM 0 HA LEU A 12 6.738 6.338 -1.592 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.307 7.960 -1.793 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.090 6.544 -2.803 1.00 0.00 H new ATOM 0 HG LEU A 12 8.613 8.685 -3.872 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.476 7.988 -5.000 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.635 6.650 -4.818 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.239 6.772 -3.722 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.454 9.853 -3.523 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.182 8.855 -2.075 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.561 9.978 -2.136 1.00 0.00 H new ATOM 177 N HIS A 13 7.959 5.040 0.645 1.00 0.00 N ATOM 178 CA HIS A 13 8.557 3.915 1.365 1.00 0.00 C ATOM 179 C HIS A 13 7.917 2.612 0.879 1.00 0.00 C ATOM 180 O HIS A 13 7.248 1.926 1.645 1.00 0.00 O ATOM 181 CB HIS A 13 8.444 4.130 2.884 1.00 0.00 C ATOM 182 CG HIS A 13 9.506 3.379 3.655 1.00 0.00 C ATOM 183 ND1 HIS A 13 9.695 2.010 3.741 1.00 0.00 N ATOM 184 CD2 HIS A 13 10.529 3.973 4.346 1.00 0.00 C ATOM 185 CE1 HIS A 13 10.806 1.803 4.470 1.00 0.00 C ATOM 186 NE2 HIS A 13 11.347 2.967 4.863 1.00 0.00 N ATOM 0 H HIS A 13 7.191 5.483 1.149 1.00 0.00 H new ATOM 0 HA HIS A 13 9.624 3.847 1.154 1.00 0.00 H new ATOM 0 HB2 HIS A 13 8.524 5.195 3.104 1.00 0.00 H new ATOM 0 HB3 HIS A 13 7.459 3.808 3.221 1.00 0.00 H new ATOM 0 HD1 HIS A 13 9.101 1.291 3.328 1.00 0.00 H new ATOM 0 HD2 HIS A 13 10.677 5.036 4.469 1.00 0.00 H new ATOM 0 HE1 HIS A 13 11.209 0.830 4.708 1.00 0.00 H new ATOM 194 N ARG A 14 8.067 2.334 -0.419 1.00 0.00 N ATOM 195 CA ARG A 14 7.280 1.375 -1.195 1.00 0.00 C ATOM 196 C ARG A 14 7.246 -0.016 -0.557 1.00 0.00 C ATOM 197 O ARG A 14 8.272 -0.501 -0.093 1.00 0.00 O ATOM 198 CB ARG A 14 7.864 1.321 -2.612 1.00 0.00 C ATOM 199 CG ARG A 14 7.572 2.597 -3.424 1.00 0.00 C ATOM 200 CD ARG A 14 6.381 2.393 -4.370 1.00 0.00 C ATOM 201 NE ARG A 14 6.727 1.467 -5.464 1.00 0.00 N ATOM 202 CZ ARG A 14 7.268 1.801 -6.649 1.00 0.00 C ATOM 203 NH1 ARG A 14 7.440 3.081 -6.988 1.00 0.00 N ATOM 204 NH2 ARG A 14 7.655 0.865 -7.505 1.00 0.00 N ATOM 0 H ARG A 14 8.778 2.797 -0.985 1.00 0.00 H new ATOM 0 HA ARG A 14 6.243 1.709 -1.222 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.942 1.173 -2.551 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.453 0.459 -3.137 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.363 3.423 -2.745 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.454 2.874 -4.001 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.532 2.000 -3.811 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.073 3.353 -4.785 1.00 0.00 H new ATOM 0 HE ARG A 14 6.538 0.477 -5.307 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.160 3.821 -6.345 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.852 3.319 -7.890 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.544 -0.121 -7.268 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.064 1.131 -8.401 1.00 0.00 H new ATOM 218 N VAL A 15 6.085 -0.686 -0.592 1.00 0.00 N ATOM 219 CA VAL A 15 5.883 -2.004 0.017 1.00 0.00 C ATOM 220 C VAL A 15 5.035 -2.895 -0.860 1.00 0.00 C ATOM 221 O VAL A 15 4.205 -2.388 -1.603 1.00 0.00 O ATOM 222 CB VAL A 15 5.182 -1.902 1.375 1.00 0.00 C ATOM 223 CG1 VAL A 15 5.965 -0.998 2.304 1.00 0.00 C ATOM 224 CG2 VAL A 15 3.737 -1.397 1.301 1.00 0.00 C ATOM 0 H VAL A 15 5.250 -0.321 -1.051 1.00 0.00 H new ATOM 0 HA VAL A 15 6.879 -2.429 0.141 1.00 0.00 H new ATOM 0 HB VAL A 15 5.144 -2.922 1.756 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.455 -0.935 3.265 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.966 -1.405 2.450 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.039 -0.002 1.866 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.315 -1.355 2.305 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.722 -0.401 0.859 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.145 -2.076 0.687 1.00 0.00 H new ATOM 234 N CYS A 16 5.147 -4.209 -0.707 1.00 0.00 N ATOM 235 CA CYS A 16 4.304 -5.151 -1.421 1.00 0.00 C ATOM 236 C CYS A 16 3.095 -5.544 -0.576 1.00 0.00 C ATOM 237 O CYS A 16 3.225 -5.720 0.635 1.00 0.00 O ATOM 238 CB CYS A 16 5.182 -6.326 -1.805 1.00 0.00 C ATOM 239 SG CYS A 16 4.430 -7.660 -2.738 1.00 0.00 S ATOM 0 H CYS A 16 5.825 -4.648 -0.084 1.00 0.00 H new ATOM 0 HA CYS A 16 3.884 -4.713 -2.326 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.021 -5.942 -2.386 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.595 -6.749 -0.889 1.00 0.00 H new ATOM 244 N GLY A 17 1.930 -5.699 -1.217 1.00 0.00 N ATOM 245 CA GLY A 17 0.798 -6.439 -0.688 1.00 0.00 C ATOM 246 C GLY A 17 0.797 -7.871 -1.223 1.00 0.00 C ATOM 247 O GLY A 17 1.484 -8.201 -2.187 1.00 0.00 O ATOM 0 H GLY A 17 1.753 -5.301 -2.139 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.841 -6.451 0.401 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.131 -5.941 -0.965 1.00 0.00 H new ATOM 251 N SER A 18 -0.016 -8.715 -0.595 1.00 0.00 N ATOM 252 CA SER A 18 -0.162 -10.145 -0.856 1.00 0.00 C ATOM 253 C SER A 18 -0.372 -10.612 -2.298 1.00 0.00 C ATOM 254 O SER A 18 -0.116 -11.786 -2.556 1.00 0.00 O ATOM 255 CB SER A 18 -1.269 -10.669 0.062 1.00 0.00 C ATOM 256 OG SER A 18 -2.532 -10.126 -0.274 1.00 0.00 O ATOM 0 H SER A 18 -0.629 -8.400 0.157 1.00 0.00 H new ATOM 0 HA SER A 18 0.818 -10.572 -0.645 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.312 -11.756 -0.004 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.031 -10.422 1.096 1.00 0.00 H new ATOM 0 HG SER A 18 -3.214 -10.484 0.332 1.00 0.00 H new ATOM 262 N ASP A 19 -0.807 -9.757 -3.227 1.00 0.00 N ATOM 263 CA ASP A 19 -0.906 -10.149 -4.639 1.00 0.00 C ATOM 264 C ASP A 19 0.429 -9.958 -5.386 1.00 0.00 C ATOM 265 O ASP A 19 0.554 -10.362 -6.538 1.00 0.00 O ATOM 266 CB ASP A 19 -2.036 -9.344 -5.299 1.00 0.00 C ATOM 267 CG ASP A 19 -2.365 -9.804 -6.722 1.00 0.00 C ATOM 268 OD1 ASP A 19 -2.756 -10.982 -6.867 1.00 0.00 O ATOM 269 OD2 ASP A 19 -2.287 -8.943 -7.629 1.00 0.00 O ATOM 0 H ASP A 19 -1.094 -8.798 -3.032 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.136 -11.213 -4.694 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.933 -9.421 -4.684 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.755 -8.291 -5.322 1.00 0.00 H new ATOM 274 N GLY A 20 1.436 -9.325 -4.760 1.00 0.00 N ATOM 275 CA GLY A 20 2.558 -8.722 -5.487 1.00 0.00 C ATOM 276 C GLY A 20 2.310 -7.227 -5.732 1.00 0.00 C ATOM 277 O GLY A 20 3.198 -6.490 -6.169 1.00 0.00 O ATOM 0 H GLY A 20 1.492 -9.219 -3.747 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.478 -8.854 -4.918 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.696 -9.233 -6.440 1.00 0.00 H new ATOM 281 N ASN A 21 1.084 -6.784 -5.444 1.00 0.00 N ATOM 282 CA ASN A 21 0.556 -5.454 -5.599 1.00 0.00 C ATOM 283 C ASN A 21 1.276 -4.470 -4.678 1.00 0.00 C ATOM 284 O ASN A 21 0.937 -4.337 -3.503 1.00 0.00 O ATOM 285 CB ASN A 21 -0.973 -5.474 -5.425 1.00 0.00 C ATOM 286 CG ASN A 21 -1.526 -5.965 -4.081 1.00 0.00 C ATOM 287 OD1 ASN A 21 -0.968 -6.821 -3.401 1.00 0.00 O ATOM 288 ND2 ASN A 21 -2.713 -5.495 -3.721 1.00 0.00 N ATOM 0 H ASN A 21 0.382 -7.417 -5.062 1.00 0.00 H new ATOM 0 HA ASN A 21 0.747 -5.094 -6.610 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.344 -4.463 -5.592 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.393 -6.102 -6.211 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.165 -5.845 -2.876 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.173 -4.784 -4.289 1.00 0.00 H new ATOM 295 N THR A 22 2.320 -3.824 -5.199 1.00 0.00 N ATOM 296 CA THR A 22 3.086 -2.826 -4.478 1.00 0.00 C ATOM 297 C THR A 22 2.212 -1.580 -4.190 1.00 0.00 C ATOM 298 O THR A 22 1.409 -1.171 -5.027 1.00 0.00 O ATOM 299 CB THR A 22 4.414 -2.557 -5.207 1.00 0.00 C ATOM 300 OG1 THR A 22 5.126 -3.793 -5.266 1.00 0.00 O ATOM 301 CG2 THR A 22 5.287 -1.529 -4.473 1.00 0.00 C ATOM 0 H THR A 22 2.656 -3.987 -6.148 1.00 0.00 H new ATOM 0 HA THR A 22 3.374 -3.191 -3.492 1.00 0.00 H new ATOM 0 HB THR A 22 4.192 -2.154 -6.195 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.689 -4.450 -4.686 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.212 -1.375 -5.028 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.749 -0.584 -4.395 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.520 -1.897 -3.474 1.00 0.00 H new ATOM 309 N TYR A 23 2.409 -0.950 -3.025 1.00 0.00 N ATOM 310 CA TYR A 23 1.825 0.304 -2.551 1.00 0.00 C ATOM 311 C TYR A 23 2.961 1.275 -2.210 1.00 0.00 C ATOM 312 O TYR A 23 4.082 0.861 -1.909 1.00 0.00 O ATOM 313 CB TYR A 23 0.970 0.060 -1.289 1.00 0.00 C ATOM 314 CG TYR A 23 -0.420 -0.497 -1.533 1.00 0.00 C ATOM 315 CD1 TYR A 23 -0.589 -1.865 -1.813 1.00 0.00 C ATOM 316 CD2 TYR A 23 -1.549 0.345 -1.456 1.00 0.00 C ATOM 317 CE1 TYR A 23 -1.872 -2.390 -2.044 1.00 0.00 C ATOM 318 CE2 TYR A 23 -2.838 -0.174 -1.677 1.00 0.00 C ATOM 319 CZ TYR A 23 -3.005 -1.543 -1.990 1.00 0.00 C ATOM 320 OH TYR A 23 -4.249 -2.036 -2.252 1.00 0.00 O ATOM 0 H TYR A 23 3.041 -1.345 -2.328 1.00 0.00 H new ATOM 0 HA TYR A 23 1.186 0.720 -3.330 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.507 -0.628 -0.636 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.874 1.002 -0.750 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.272 -2.516 -1.851 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.423 1.393 -1.226 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.994 -3.441 -2.263 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.700 0.473 -1.608 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.910 -1.317 -2.169 1.00 0.00 H new ATOM 330 N SER A 24 2.651 2.577 -2.208 1.00 0.00 N ATOM 331 CA SER A 24 3.595 3.675 -2.004 1.00 0.00 C ATOM 332 C SER A 24 4.270 3.666 -0.629 1.00 0.00 C ATOM 333 O SER A 24 5.412 4.101 -0.526 1.00 0.00 O ATOM 334 CB SER A 24 2.856 5.003 -2.196 1.00 0.00 C ATOM 335 OG SER A 24 1.994 4.939 -3.319 1.00 0.00 O ATOM 0 H SER A 24 1.696 2.904 -2.355 1.00 0.00 H new ATOM 0 HA SER A 24 4.391 3.547 -2.737 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.279 5.236 -1.301 1.00 0.00 H new ATOM 0 HB3 SER A 24 3.577 5.810 -2.330 1.00 0.00 H new ATOM 0 HG SER A 24 1.530 5.796 -3.424 1.00 0.00 H new ATOM 341 N ASN A 25 3.581 3.169 0.403 1.00 0.00 N ATOM 342 CA ASN A 25 4.054 2.958 1.769 1.00 0.00 C ATOM 343 C ASN A 25 3.060 2.012 2.455 1.00 0.00 C ATOM 344 O ASN A 25 1.948 1.836 1.939 1.00 0.00 O ATOM 345 CB ASN A 25 4.219 4.295 2.539 1.00 0.00 C ATOM 346 CG ASN A 25 3.029 5.228 2.473 1.00 0.00 C ATOM 347 OD1 ASN A 25 2.000 4.921 3.052 1.00 0.00 O ATOM 348 ND2 ASN A 25 3.167 6.386 1.844 1.00 0.00 N ATOM 0 H ASN A 25 2.608 2.884 0.294 1.00 0.00 H new ATOM 0 HA ASN A 25 5.048 2.511 1.759 1.00 0.00 H new ATOM 0 HB2 ASN A 25 4.426 4.070 3.585 1.00 0.00 H new ATOM 0 HB3 ASN A 25 5.092 4.817 2.146 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.397 7.055 1.833 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.043 6.608 1.371 1.00 0.00 H new ATOM 355 N PRO A 26 3.414 1.383 3.596 1.00 0.00 N ATOM 356 CA PRO A 26 2.514 0.440 4.253 1.00 0.00 C ATOM 357 C PRO A 26 1.329 1.143 4.910 1.00 0.00 C ATOM 358 O PRO A 26 0.306 0.511 5.177 1.00 0.00 O ATOM 359 CB PRO A 26 3.381 -0.329 5.249 1.00 0.00 C ATOM 360 CG PRO A 26 4.530 0.614 5.577 1.00 0.00 C ATOM 361 CD PRO A 26 4.664 1.506 4.347 1.00 0.00 C ATOM 0 HA PRO A 26 2.053 -0.242 3.538 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.817 -0.591 6.144 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.746 -1.261 4.818 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.317 1.201 6.470 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.451 0.064 5.769 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.840 2.542 4.638 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.513 1.198 3.737 1.00 0.00 H new ATOM 369 N CYS A 27 1.431 2.461 5.101 1.00 0.00 N ATOM 370 CA CYS A 27 0.308 3.258 5.524 1.00 0.00 C ATOM 371 C CYS A 27 -0.754 3.318 4.427 1.00 0.00 C ATOM 372 O CYS A 27 -1.914 3.085 4.724 1.00 0.00 O ATOM 373 CB CYS A 27 0.772 4.647 5.945 1.00 0.00 C ATOM 374 SG CYS A 27 -0.391 5.317 7.153 1.00 0.00 S ATOM 0 H CYS A 27 2.293 2.989 4.965 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.152 2.788 6.393 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.772 4.595 6.375 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.832 5.303 5.076 1.00 0.00 H new ATOM 379 N MET A 28 -0.388 3.578 3.166 1.00 0.00 N ATOM 380 CA MET A 28 -1.319 3.593 2.033 1.00 0.00 C ATOM 381 C MET A 28 -2.008 2.235 1.870 1.00 0.00 C ATOM 382 O MET A 28 -3.211 2.193 1.613 1.00 0.00 O ATOM 383 CB MET A 28 -0.597 3.975 0.734 1.00 0.00 C ATOM 384 CG MET A 28 -0.090 5.424 0.726 1.00 0.00 C ATOM 385 SD MET A 28 -1.201 6.679 0.040 1.00 0.00 S ATOM 386 CE MET A 28 -1.479 5.974 -1.609 1.00 0.00 C ATOM 0 H MET A 28 0.575 3.786 2.901 1.00 0.00 H new ATOM 0 HA MET A 28 -2.080 4.345 2.242 1.00 0.00 H new ATOM 0 HB2 MET A 28 0.246 3.301 0.583 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.275 3.830 -0.107 1.00 0.00 H new ATOM 0 HG2 MET A 28 0.147 5.706 1.752 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.843 5.453 0.163 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.695 6.775 -2.316 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.586 5.438 -1.931 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.323 5.285 -1.573 1.00 0.00 H new ATOM 396 N LEU A 29 -1.260 1.139 2.062 1.00 0.00 N ATOM 397 CA LEU A 29 -1.803 -0.216 2.153 1.00 0.00 C ATOM 398 C LEU A 29 -2.835 -0.273 3.267 1.00 0.00 C ATOM 399 O LEU A 29 -4.019 -0.425 2.991 1.00 0.00 O ATOM 400 CB LEU A 29 -0.643 -1.199 2.341 1.00 0.00 C ATOM 401 CG LEU A 29 -0.811 -2.683 2.614 1.00 0.00 C ATOM 402 CD1 LEU A 29 0.569 -3.354 2.537 1.00 0.00 C ATOM 403 CD2 LEU A 29 -1.457 -3.094 3.949 1.00 0.00 C ATOM 0 H LEU A 29 -0.245 1.174 2.159 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.321 -0.501 1.238 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.035 -1.125 1.440 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.044 -0.806 3.163 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.517 -3.011 1.850 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.466 -4.422 2.731 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.991 -3.205 1.543 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.231 -2.912 3.282 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.512 -4.181 4.007 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.855 -2.717 4.776 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.462 -2.676 4.011 1.00 0.00 H new ATOM 415 N THR A 30 -2.420 -0.166 4.527 1.00 0.00 N ATOM 416 CA THR A 30 -3.368 -0.368 5.628 1.00 0.00 C ATOM 417 C THR A 30 -4.542 0.612 5.564 1.00 0.00 C ATOM 418 O THR A 30 -5.640 0.262 5.999 1.00 0.00 O ATOM 419 CB THR A 30 -2.664 -0.298 6.982 1.00 0.00 C ATOM 420 OG1 THR A 30 -3.316 -1.146 7.906 1.00 0.00 O ATOM 421 CG2 THR A 30 -2.610 1.113 7.548 1.00 0.00 C ATOM 0 H THR A 30 -1.465 0.052 4.810 1.00 0.00 H new ATOM 0 HA THR A 30 -3.782 -1.370 5.514 1.00 0.00 H new ATOM 0 HB THR A 30 -1.637 -0.625 6.820 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.860 -1.099 8.772 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.099 1.100 8.510 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.069 1.761 6.859 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.624 1.491 7.681 1.00 0.00 H new ATOM 429 N CYS A 31 -4.291 1.817 5.034 1.00 0.00 N ATOM 430 CA CYS A 31 -5.265 2.843 4.779 1.00 0.00 C ATOM 431 C CYS A 31 -6.338 2.205 3.923 1.00 0.00 C ATOM 432 O CYS A 31 -7.406 1.903 4.430 1.00 0.00 O ATOM 433 CB CYS A 31 -4.627 4.062 4.083 1.00 0.00 C ATOM 434 SG CYS A 31 -5.717 5.095 3.062 1.00 0.00 S ATOM 0 H CYS A 31 -3.349 2.099 4.764 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.688 3.224 5.708 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.182 4.695 4.850 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.812 3.704 3.453 1.00 0.00 H new ATOM 439 N ALA A 32 -6.005 1.914 2.665 1.00 0.00 N ATOM 440 CA ALA A 32 -6.805 1.169 1.714 1.00 0.00 C ATOM 441 C ALA A 32 -7.505 -0.016 2.357 1.00 0.00 C ATOM 442 O ALA A 32 -8.694 -0.216 2.147 1.00 0.00 O ATOM 443 CB ALA A 32 -5.938 0.742 0.554 1.00 0.00 C ATOM 0 H ALA A 32 -5.115 2.214 2.267 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.596 1.821 1.344 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.539 0.181 -0.162 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.522 1.624 0.067 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.127 0.112 0.919 1.00 0.00 H new ATOM 449 N LYS A 33 -6.739 -0.864 3.042 1.00 0.00 N ATOM 450 CA LYS A 33 -7.224 -2.051 3.732 1.00 0.00 C ATOM 451 C LYS A 33 -8.462 -1.727 4.555 1.00 0.00 C ATOM 452 O LYS A 33 -9.531 -2.272 4.278 1.00 0.00 O ATOM 453 CB LYS A 33 -6.115 -2.715 4.557 1.00 0.00 C ATOM 454 CG LYS A 33 -6.558 -4.127 4.921 1.00 0.00 C ATOM 455 CD LYS A 33 -5.439 -4.909 5.578 1.00 0.00 C ATOM 456 CE LYS A 33 -6.014 -6.151 6.262 1.00 0.00 C ATOM 457 NZ LYS A 33 -6.721 -5.866 7.528 1.00 0.00 N ATOM 0 H LYS A 33 -5.731 -0.736 3.133 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.524 -2.786 2.985 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.186 -2.745 3.987 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.917 -2.136 5.459 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.413 -4.079 5.595 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.889 -4.648 4.023 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.700 -5.201 4.832 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.925 -4.284 6.308 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.702 -6.645 5.576 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.203 -6.852 6.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.933 -6.760 8.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.120 -5.274 8.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.609 -5.364 7.324 1.00 0.00 H new ATOM 471 N HIS A 34 -8.322 -0.828 5.531 1.00 0.00 N ATOM 472 CA HIS A 34 -9.450 -0.324 6.305 1.00 0.00 C ATOM 473 C HIS A 34 -10.403 0.555 5.486 1.00 0.00 C ATOM 474 O HIS A 34 -11.551 0.715 5.897 1.00 0.00 O ATOM 475 CB HIS A 34 -8.941 0.445 7.537 1.00 0.00 C ATOM 476 CG HIS A 34 -8.873 -0.373 8.811 1.00 0.00 C ATOM 477 ND1 HIS A 34 -9.006 -1.743 8.928 1.00 0.00 N ATOM 478 CD2 HIS A 34 -8.710 0.131 10.075 1.00 0.00 C ATOM 479 CE1 HIS A 34 -8.923 -2.048 10.235 1.00 0.00 C ATOM 480 NE2 HIS A 34 -8.739 -0.942 10.971 1.00 0.00 N ATOM 0 H HIS A 34 -7.423 -0.431 5.804 1.00 0.00 H new ATOM 0 HA HIS A 34 -10.027 -1.193 6.621 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -7.947 0.836 7.319 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.591 1.303 7.707 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -8.582 1.172 10.333 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -8.995 -3.048 10.637 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -8.640 -0.893 11.985 1.00 0.00 H new ATOM 488 N GLU A 35 -9.965 1.133 4.361 1.00 0.00 N ATOM 489 CA GLU A 35 -10.825 2.026 3.588 1.00 0.00 C ATOM 490 C GLU A 35 -11.808 1.218 2.717 1.00 0.00 C ATOM 491 O GLU A 35 -12.932 1.649 2.481 1.00 0.00 O ATOM 492 CB GLU A 35 -9.997 3.032 2.766 1.00 0.00 C ATOM 493 CG GLU A 35 -10.607 4.421 2.548 1.00 0.00 C ATOM 494 CD GLU A 35 -9.642 5.344 1.782 1.00 0.00 C ATOM 495 OE1 GLU A 35 -9.277 4.980 0.645 1.00 0.00 O ATOM 496 OE2 GLU A 35 -9.278 6.405 2.348 1.00 0.00 O ATOM 0 H GLU A 35 -9.032 0.999 3.972 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.422 2.615 4.284 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.033 3.159 3.258 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.801 2.591 1.789 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -11.541 4.327 1.993 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -10.852 4.868 3.512 1.00 0.00 H new ATOM 503 N GLY A 36 -11.421 0.024 2.257 1.00 0.00 N ATOM 504 CA GLY A 36 -12.257 -0.802 1.397 1.00 0.00 C ATOM 505 C GLY A 36 -11.570 -2.047 0.839 1.00 0.00 C ATOM 506 O GLY A 36 -12.040 -2.560 -0.173 1.00 0.00 O ATOM 0 H GLY A 36 -10.516 -0.393 2.474 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -13.138 -1.112 1.959 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -12.609 -0.194 0.563 1.00 0.00 H new ATOM 510 N ASN A 37 -10.485 -2.544 1.449 1.00 0.00 N ATOM 511 CA ASN A 37 -9.753 -3.699 0.931 1.00 0.00 C ATOM 512 C ASN A 37 -9.567 -4.741 2.036 1.00 0.00 C ATOM 513 O ASN A 37 -8.434 -5.004 2.417 1.00 0.00 O ATOM 514 CB ASN A 37 -8.405 -3.252 0.307 1.00 0.00 C ATOM 515 CG ASN A 37 -7.917 -4.219 -0.757 1.00 0.00 C ATOM 516 OD1 ASN A 37 -8.332 -5.370 -0.827 1.00 0.00 O ATOM 517 ND2 ASN A 37 -6.994 -3.771 -1.596 1.00 0.00 N ATOM 0 H ASN A 37 -10.096 -2.157 2.309 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.332 -4.168 0.135 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.520 -2.261 -0.131 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.653 -3.168 1.092 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.617 -4.387 -2.316 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.661 -2.810 -1.522 1.00 0.00 H new ATOM 524 N PRO A 38 -10.620 -5.373 2.582 1.00 0.00 N ATOM 525 CA PRO A 38 -10.456 -6.286 3.717 1.00 0.00 C ATOM 526 C PRO A 38 -9.585 -7.510 3.382 1.00 0.00 C ATOM 527 O PRO A 38 -9.074 -8.160 4.293 1.00 0.00 O ATOM 528 CB PRO A 38 -11.881 -6.674 4.127 1.00 0.00 C ATOM 529 CG PRO A 38 -12.684 -6.502 2.835 1.00 0.00 C ATOM 530 CD PRO A 38 -12.013 -5.300 2.170 1.00 0.00 C ATOM 0 HA PRO A 38 -9.919 -5.806 4.535 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.928 -7.699 4.495 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -12.259 -6.032 4.923 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -12.633 -7.391 2.207 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -13.739 -6.315 3.037 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -12.107 -5.346 1.085 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -12.471 -4.364 2.491 1.00 0.00 H new ATOM 538 N ASP A 39 -9.399 -7.787 2.088 1.00 0.00 N ATOM 539 CA ASP A 39 -8.584 -8.848 1.506 1.00 0.00 C ATOM 540 C ASP A 39 -7.091 -8.515 1.472 1.00 0.00 C ATOM 541 O ASP A 39 -6.260 -9.422 1.424 1.00 0.00 O ATOM 542 CB ASP A 39 -9.040 -9.026 0.049 1.00 0.00 C ATOM 543 CG ASP A 39 -9.323 -10.489 -0.292 1.00 0.00 C ATOM 544 OD1 ASP A 39 -10.233 -11.055 0.353 1.00 0.00 O ATOM 545 OD2 ASP A 39 -8.647 -11.016 -1.201 1.00 0.00 O ATOM 0 H ASP A 39 -9.853 -7.228 1.366 1.00 0.00 H new ATOM 0 HA ASP A 39 -8.714 -9.739 2.120 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -9.939 -8.434 -0.124 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.271 -8.641 -0.620 1.00 0.00 H new ATOM 550 N LEU A 40 -6.743 -7.219 1.435 1.00 0.00 N ATOM 551 CA LEU A 40 -5.358 -6.774 1.453 1.00 0.00 C ATOM 552 C LEU A 40 -4.800 -7.146 2.805 1.00 0.00 C ATOM 553 O LEU A 40 -5.551 -7.201 3.772 1.00 0.00 O ATOM 554 CB LEU A 40 -5.330 -5.261 1.147 1.00 0.00 C ATOM 555 CG LEU A 40 -4.154 -4.433 1.667 1.00 0.00 C ATOM 556 CD1 LEU A 40 -2.788 -4.907 1.194 1.00 0.00 C ATOM 557 CD2 LEU A 40 -4.271 -2.951 1.295 1.00 0.00 C ATOM 0 H LEU A 40 -7.420 -6.458 1.392 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.734 -7.247 0.695 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.367 -5.141 0.064 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.245 -4.825 1.547 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.218 -4.571 2.746 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.015 -4.262 1.611 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.624 -5.932 1.526 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.746 -4.867 0.106 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.411 -2.408 1.688 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.299 -2.849 0.210 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.186 -2.540 1.722 1.00 0.00 H new ATOM 569 N VAL A 41 -3.493 -7.379 2.892 1.00 0.00 N ATOM 570 CA VAL A 41 -2.818 -7.667 4.136 1.00 0.00 C ATOM 571 C VAL A 41 -1.378 -7.168 4.071 1.00 0.00 C ATOM 572 O VAL A 41 -0.768 -7.115 2.998 1.00 0.00 O ATOM 573 CB VAL A 41 -2.867 -9.180 4.402 1.00 0.00 C ATOM 574 CG1 VAL A 41 -4.282 -9.700 4.643 1.00 0.00 C ATOM 575 CG2 VAL A 41 -2.267 -10.011 3.272 1.00 0.00 C ATOM 0 H VAL A 41 -2.872 -7.371 2.083 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.318 -7.153 4.957 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.268 -9.298 5.305 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -4.249 -10.774 4.825 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -4.711 -9.198 5.510 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -4.898 -9.499 3.766 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.334 -11.069 3.524 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.817 -9.822 2.350 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.221 -9.736 3.134 1.00 0.00 H new ATOM 585 N GLN A 42 -0.821 -6.853 5.242 1.00 0.00 N ATOM 586 CA GLN A 42 0.600 -6.637 5.424 1.00 0.00 C ATOM 587 C GLN A 42 1.290 -8.007 5.391 1.00 0.00 C ATOM 588 O GLN A 42 1.537 -8.611 6.430 1.00 0.00 O ATOM 589 CB GLN A 42 0.844 -5.868 6.738 1.00 0.00 C ATOM 590 CG GLN A 42 2.231 -5.205 6.779 1.00 0.00 C ATOM 591 CD GLN A 42 2.262 -3.891 5.998 1.00 0.00 C ATOM 592 OE1 GLN A 42 1.528 -2.959 6.302 1.00 0.00 O ATOM 593 NE2 GLN A 42 3.105 -3.766 4.986 1.00 0.00 N ATOM 0 H GLN A 42 -1.361 -6.741 6.100 1.00 0.00 H new ATOM 0 HA GLN A 42 1.021 -6.023 4.628 1.00 0.00 H new ATOM 0 HB2 GLN A 42 0.075 -5.104 6.857 1.00 0.00 H new ATOM 0 HB3 GLN A 42 0.746 -6.553 7.580 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.512 -5.017 7.815 1.00 0.00 H new ATOM 0 HG3 GLN A 42 2.972 -5.889 6.366 1.00 0.00 H new ATOM 0 HE21 GLN A 42 3.716 -4.542 4.733 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.144 -2.893 4.459 1.00 0.00 H new ATOM 602 N VAL A 43 1.616 -8.481 4.185 1.00 0.00 N ATOM 603 CA VAL A 43 2.543 -9.582 3.955 1.00 0.00 C ATOM 604 C VAL A 43 3.876 -9.315 4.646 1.00 0.00 C ATOM 605 O VAL A 43 4.346 -10.110 5.457 1.00 0.00 O ATOM 606 CB VAL A 43 2.772 -9.833 2.450 1.00 0.00 C ATOM 607 CG1 VAL A 43 1.725 -10.772 1.893 1.00 0.00 C ATOM 608 CG2 VAL A 43 2.631 -8.565 1.583 1.00 0.00 C ATOM 0 H VAL A 43 1.230 -8.097 3.323 1.00 0.00 H new ATOM 0 HA VAL A 43 2.092 -10.478 4.381 1.00 0.00 H new ATOM 0 HB VAL A 43 3.786 -10.229 2.401 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.909 -10.933 0.831 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.775 -11.726 2.418 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.736 -10.335 2.028 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.805 -8.818 0.537 1.00 0.00 H new ATOM 0 HG22 VAL A 43 1.626 -8.157 1.695 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.362 -7.822 1.903 1.00 0.00 H new ATOM 618 N HIS A 44 4.466 -8.176 4.296 1.00 0.00 N ATOM 619 CA HIS A 44 5.664 -7.589 4.855 1.00 0.00 C ATOM 620 C HIS A 44 5.680 -6.124 4.404 1.00 0.00 C ATOM 621 O HIS A 44 4.684 -5.649 3.858 1.00 0.00 O ATOM 622 CB HIS A 44 6.912 -8.395 4.446 1.00 0.00 C ATOM 623 CG HIS A 44 7.385 -8.373 3.008 1.00 0.00 C ATOM 624 ND1 HIS A 44 6.833 -7.716 1.925 1.00 0.00 N ATOM 625 CD2 HIS A 44 8.545 -8.966 2.577 1.00 0.00 C ATOM 626 CE1 HIS A 44 7.642 -7.930 0.872 1.00 0.00 C ATOM 627 NE2 HIS A 44 8.694 -8.686 1.220 1.00 0.00 N ATOM 0 H HIS A 44 4.080 -7.597 3.550 1.00 0.00 H new ATOM 0 HA HIS A 44 5.673 -7.620 5.945 1.00 0.00 H new ATOM 0 HB2 HIS A 44 7.739 -8.049 5.066 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.728 -9.436 4.712 1.00 0.00 H new ATOM 0 HD1 HIS A 44 5.972 -7.170 1.924 1.00 0.00 H new ATOM 0 HD2 HIS A 44 9.224 -9.548 3.183 1.00 0.00 H new ATOM 0 HE1 HIS A 44 7.468 -7.544 -0.122 1.00 0.00 H new ATOM 635 N GLU A 45 6.778 -5.413 4.649 1.00 0.00 N ATOM 636 CA GLU A 45 7.102 -4.090 4.116 1.00 0.00 C ATOM 637 C GLU A 45 7.511 -4.281 2.633 1.00 0.00 C ATOM 638 O GLU A 45 6.798 -4.992 1.932 1.00 0.00 O ATOM 639 CB GLU A 45 8.172 -3.510 5.068 1.00 0.00 C ATOM 640 CG GLU A 45 8.155 -1.981 5.186 1.00 0.00 C ATOM 641 CD GLU A 45 9.305 -1.307 4.433 1.00 0.00 C ATOM 642 OE1 GLU A 45 10.469 -1.523 4.828 1.00 0.00 O ATOM 643 OE2 GLU A 45 9.012 -0.591 3.451 1.00 0.00 O ATOM 0 H GLU A 45 7.512 -5.767 5.263 1.00 0.00 H new ATOM 0 HA GLU A 45 6.287 -3.367 4.090 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.030 -3.940 6.059 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.157 -3.824 4.722 1.00 0.00 H new ATOM 0 HG2 GLU A 45 7.207 -1.604 4.802 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.206 -1.703 6.239 1.00 0.00 H new ATOM 650 N GLY A 46 8.560 -3.613 2.130 1.00 0.00 N ATOM 651 CA GLY A 46 9.360 -3.966 0.942 1.00 0.00 C ATOM 652 C GLY A 46 8.641 -4.225 -0.398 1.00 0.00 C ATOM 653 O GLY A 46 7.804 -5.119 -0.496 1.00 0.00 O ATOM 0 H GLY A 46 8.896 -2.756 2.569 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.078 -3.162 0.779 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.933 -4.861 1.186 1.00 0.00 H new ATOM 657 N PRO A 47 8.964 -3.503 -1.484 1.00 0.00 N ATOM 658 CA PRO A 47 8.214 -3.609 -2.728 1.00 0.00 C ATOM 659 C PRO A 47 8.511 -4.921 -3.458 1.00 0.00 C ATOM 660 O PRO A 47 9.644 -5.401 -3.456 1.00 0.00 O ATOM 661 CB PRO A 47 8.647 -2.395 -3.535 1.00 0.00 C ATOM 662 CG PRO A 47 10.096 -2.163 -3.108 1.00 0.00 C ATOM 663 CD PRO A 47 10.120 -2.633 -1.652 1.00 0.00 C ATOM 0 HA PRO A 47 7.137 -3.624 -2.562 1.00 0.00 H new ATOM 0 HB2 PRO A 47 8.572 -2.581 -4.606 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.023 -1.528 -3.317 1.00 0.00 H new ATOM 0 HG2 PRO A 47 10.792 -2.732 -3.725 1.00 0.00 H new ATOM 0 HG3 PRO A 47 10.377 -1.113 -3.195 1.00 0.00 H new ATOM 0 HD2 PRO A 47 11.044 -3.167 -1.431 1.00 0.00 H new ATOM 0 HD3 PRO A 47 10.071 -1.785 -0.969 1.00 0.00 H new ATOM 671 N CYS A 48 7.488 -5.493 -4.106 1.00 0.00 N ATOM 672 CA CYS A 48 7.656 -6.657 -4.973 1.00 0.00 C ATOM 673 C CYS A 48 8.037 -6.212 -6.379 1.00 0.00 C ATOM 674 O CYS A 48 8.698 -6.952 -7.104 1.00 0.00 O ATOM 675 CB CYS A 48 6.356 -7.470 -5.038 1.00 0.00 C ATOM 676 SG CYS A 48 6.039 -8.531 -3.607 1.00 0.00 S ATOM 0 H CYS A 48 6.526 -5.160 -4.042 1.00 0.00 H new ATOM 0 HA CYS A 48 8.449 -7.280 -4.559 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.520 -6.780 -5.151 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.379 -8.092 -5.933 1.00 0.00 H new ATOM 681 N ASP A 49 7.543 -5.042 -6.786 1.00 0.00 N ATOM 682 CA ASP A 49 7.698 -4.497 -8.109 1.00 0.00 C ATOM 683 C ASP A 49 9.104 -3.915 -8.345 1.00 0.00 C ATOM 684 O ASP A 49 9.763 -3.439 -7.421 1.00 0.00 O ATOM 685 CB ASP A 49 6.503 -3.571 -8.408 1.00 0.00 C ATOM 686 CG ASP A 49 6.614 -2.099 -7.993 1.00 0.00 C ATOM 687 OD1 ASP A 49 7.371 -1.749 -7.061 1.00 0.00 O ATOM 688 OD2 ASP A 49 5.890 -1.277 -8.591 1.00 0.00 O ATOM 0 H ASP A 49 7.005 -4.434 -6.168 1.00 0.00 H new ATOM 0 HA ASP A 49 7.659 -5.286 -8.861 1.00 0.00 H new ATOM 0 HB2 ASP A 49 6.316 -3.603 -9.481 1.00 0.00 H new ATOM 0 HB3 ASP A 49 5.624 -3.991 -7.919 1.00 0.00 H new ATOM 693 N GLU A 50 9.581 -3.983 -9.593 1.00 0.00 N ATOM 694 CA GLU A 50 10.917 -3.565 -10.007 1.00 0.00 C ATOM 695 C GLU A 50 10.843 -3.253 -11.505 1.00 0.00 C ATOM 696 O GLU A 50 10.911 -4.167 -12.326 1.00 0.00 O ATOM 697 CB GLU A 50 11.942 -4.686 -9.716 1.00 0.00 C ATOM 698 CG GLU A 50 13.384 -4.334 -10.147 1.00 0.00 C ATOM 699 CD GLU A 50 14.231 -5.587 -10.429 1.00 0.00 C ATOM 700 OE1 GLU A 50 14.314 -6.456 -9.530 1.00 0.00 O ATOM 701 OE2 GLU A 50 14.806 -5.658 -11.539 1.00 0.00 O ATOM 0 H GLU A 50 9.024 -4.344 -10.367 1.00 0.00 H new ATOM 0 HA GLU A 50 11.245 -2.684 -9.455 1.00 0.00 H new ATOM 0 HB2 GLU A 50 11.934 -4.905 -8.648 1.00 0.00 H new ATOM 0 HB3 GLU A 50 11.630 -5.595 -10.230 1.00 0.00 H new ATOM 0 HG2 GLU A 50 13.352 -3.711 -11.041 1.00 0.00 H new ATOM 0 HG3 GLU A 50 13.861 -3.744 -9.364 1.00 0.00 H new ATOM 708 N HIS A 51 10.648 -1.981 -11.874 1.00 0.00 N ATOM 709 CA HIS A 51 10.681 -1.545 -13.265 1.00 0.00 C ATOM 710 C HIS A 51 10.827 -0.024 -13.310 1.00 0.00 C ATOM 711 O HIS A 51 9.954 0.688 -12.809 1.00 0.00 O ATOM 712 CB HIS A 51 9.400 -1.989 -13.995 1.00 0.00 C ATOM 713 CG HIS A 51 9.457 -1.763 -15.484 1.00 0.00 C ATOM 714 ND1 HIS A 51 8.939 -0.680 -16.158 1.00 0.00 N ATOM 715 CD2 HIS A 51 10.062 -2.584 -16.402 1.00 0.00 C ATOM 716 CE1 HIS A 51 9.223 -0.848 -17.459 1.00 0.00 C ATOM 717 NE2 HIS A 51 9.895 -1.997 -17.661 1.00 0.00 N ATOM 0 H HIS A 51 10.463 -1.228 -11.211 1.00 0.00 H new ATOM 0 HA HIS A 51 11.532 -2.002 -13.770 1.00 0.00 H new ATOM 0 HB2 HIS A 51 9.227 -3.048 -13.801 1.00 0.00 H new ATOM 0 HB3 HIS A 51 8.549 -1.447 -13.584 1.00 0.00 H new ATOM 0 HD2 HIS A 51 10.573 -3.512 -16.192 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.949 -0.154 -18.240 1.00 0.00 H new ATOM 0 HE2 HIS A 51 10.218 -2.366 -18.555 1.00 0.00 H new ATOM 725 N ASP A 52 11.924 0.474 -13.890 1.00 0.00 N ATOM 726 CA ASP A 52 12.123 1.891 -14.161 1.00 0.00 C ATOM 727 C ASP A 52 11.035 2.437 -15.092 1.00 0.00 C ATOM 728 O ASP A 52 10.419 1.708 -15.868 1.00 0.00 O ATOM 729 CB ASP A 52 13.519 2.137 -14.748 1.00 0.00 C ATOM 730 CG ASP A 52 14.585 2.068 -13.656 1.00 0.00 C ATOM 731 OD1 ASP A 52 15.058 0.938 -13.401 1.00 0.00 O ATOM 732 OD2 ASP A 52 14.878 3.138 -13.080 1.00 0.00 O ATOM 0 H ASP A 52 12.707 -0.109 -14.187 1.00 0.00 H new ATOM 0 HA ASP A 52 12.049 2.428 -13.215 1.00 0.00 H new ATOM 0 HB2 ASP A 52 13.731 1.395 -15.517 1.00 0.00 H new ATOM 0 HB3 ASP A 52 13.549 3.114 -15.231 1.00 0.00 H new ATOM 737 N HIS A 53 10.795 3.747 -15.016 1.00 0.00 N ATOM 738 CA HIS A 53 9.692 4.420 -15.697 1.00 0.00 C ATOM 739 C HIS A 53 10.124 5.869 -15.974 1.00 0.00 C ATOM 740 O HIS A 53 9.461 6.816 -15.554 1.00 0.00 O ATOM 741 CB HIS A 53 8.432 4.279 -14.812 1.00 0.00 C ATOM 742 CG HIS A 53 7.101 4.380 -15.526 1.00 0.00 C ATOM 743 ND1 HIS A 53 6.056 3.491 -15.374 1.00 0.00 N ATOM 744 CD2 HIS A 53 6.679 5.375 -16.371 1.00 0.00 C ATOM 745 CE1 HIS A 53 5.024 3.949 -16.101 1.00 0.00 C ATOM 746 NE2 HIS A 53 5.351 5.092 -16.718 1.00 0.00 N ATOM 0 H HIS A 53 11.375 4.382 -14.467 1.00 0.00 H new ATOM 0 HA HIS A 53 9.443 3.980 -16.663 1.00 0.00 H new ATOM 0 HB2 HIS A 53 8.476 3.316 -14.304 1.00 0.00 H new ATOM 0 HB3 HIS A 53 8.467 5.049 -14.041 1.00 0.00 H new ATOM 0 HD2 HIS A 53 7.262 6.220 -16.707 1.00 0.00 H new ATOM 0 HE1 HIS A 53 4.063 3.463 -16.178 1.00 0.00 H new ATOM 0 HE2 HIS A 53 4.749 5.649 -17.324 1.00 0.00 H new ATOM 754 N ASP A 54 11.307 6.015 -16.592 1.00 0.00 N ATOM 755 CA ASP A 54 11.944 7.288 -16.944 1.00 0.00 C ATOM 756 C ASP A 54 11.023 8.114 -17.853 1.00 0.00 C ATOM 757 O ASP A 54 10.556 9.183 -17.453 1.00 0.00 O ATOM 758 CB ASP A 54 13.311 6.978 -17.593 1.00 0.00 C ATOM 759 CG ASP A 54 14.155 8.206 -17.988 1.00 0.00 C ATOM 760 OD1 ASP A 54 13.599 9.187 -18.526 1.00 0.00 O ATOM 761 OD2 ASP A 54 15.383 8.132 -17.762 1.00 0.00 O ATOM 0 H ASP A 54 11.868 5.211 -16.871 1.00 0.00 H new ATOM 0 HA ASP A 54 12.116 7.898 -16.057 1.00 0.00 H new ATOM 0 HB2 ASP A 54 13.892 6.368 -16.901 1.00 0.00 H new ATOM 0 HB3 ASP A 54 13.141 6.374 -18.485 1.00 0.00 H new ATOM 766 N PHE A 55 10.741 7.590 -19.051 1.00 0.00 N ATOM 767 CA PHE A 55 9.770 8.138 -19.990 1.00 0.00 C ATOM 768 C PHE A 55 8.419 7.452 -19.776 1.00 0.00 C ATOM 769 O PHE A 55 8.434 6.256 -19.407 1.00 0.00 O ATOM 770 CB PHE A 55 10.246 7.937 -21.438 1.00 0.00 C ATOM 771 CG PHE A 55 11.706 8.263 -21.715 1.00 0.00 C ATOM 772 CD1 PHE A 55 12.209 9.555 -21.469 1.00 0.00 C ATOM 773 CD2 PHE A 55 12.567 7.266 -22.213 1.00 0.00 C ATOM 774 CE1 PHE A 55 13.563 9.844 -21.717 1.00 0.00 C ATOM 775 CE2 PHE A 55 13.920 7.555 -22.460 1.00 0.00 C ATOM 776 CZ PHE A 55 14.420 8.845 -22.211 1.00 0.00 C ATOM 777 OXT PHE A 55 7.398 8.127 -20.035 1.00 0.00 O ATOM 0 H PHE A 55 11.199 6.748 -19.399 1.00 0.00 H new ATOM 0 HA PHE A 55 9.666 9.208 -19.813 1.00 0.00 H new ATOM 0 HB2 PHE A 55 10.068 6.898 -21.716 1.00 0.00 H new ATOM 0 HB3 PHE A 55 9.627 8.553 -22.091 1.00 0.00 H new ATOM 0 HD1 PHE A 55 11.554 10.325 -21.089 1.00 0.00 H new ATOM 0 HD2 PHE A 55 12.186 6.274 -22.406 1.00 0.00 H new ATOM 0 HE1 PHE A 55 13.945 10.836 -21.527 1.00 0.00 H new ATOM 0 HE2 PHE A 55 14.576 6.786 -22.841 1.00 0.00 H new ATOM 0 HZ PHE A 55 15.460 9.068 -22.399 1.00 0.00 H new TER 787 PHE A 55