USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 505 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 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 4:sc= 1.21 USER MOD Single : A 30 THR OG1 : rot -58:sc= 0.943 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -145:sc= 0 (180deg=-0.0489) USER MOD Single : A 34 CYS SG : rot 180:sc= -0.93 USER MOD Single : A 36 GLN : amide:sc=-0.00219 X(o=-0.0022,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0431) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.0214 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ -163:sc= -0.02 (180deg=-0.406) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.981 K(o=-0.98,f=-4.8!) USER MOD Single : A 61 SER OG : rot 86:sc= 0.758 USER MOD Single : A 62 MET CE :methyl -120:sc= -3.18! (180deg=-4.53!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -10.172 -3.682 -14.714 1.00 1.73 N ATOM 114 CA CYS A 10 -9.442 -4.937 -14.554 1.00 1.73 C ATOM 115 C CYS A 10 -10.057 -5.783 -13.445 1.00 1.76 C ATOM 116 O CYS A 10 -10.798 -5.284 -12.597 1.00 2.04 O ATOM 117 CB CYS A 10 -7.974 -4.671 -14.213 1.00 1.70 C ATOM 118 SG CYS A 10 -6.951 -6.023 -14.849 1.00 2.06 S ATOM 0 HA CYS A 10 -9.505 -5.475 -15.500 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -7.655 -3.724 -14.648 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -7.850 -4.584 -13.134 1.00 1.70 H new ATOM 123 N PHE A 11 -9.734 -7.073 -13.461 1.00 1.84 N ATOM 124 CA PHE A 11 -10.249 -7.996 -12.454 1.00 1.87 C ATOM 125 C PHE A 11 -9.118 -8.849 -11.889 1.00 1.89 C ATOM 126 O PHE A 11 -8.988 -9.010 -10.676 1.00 2.03 O ATOM 127 CB PHE A 11 -11.313 -8.912 -13.060 1.00 2.02 C ATOM 128 CG PHE A 11 -12.498 -8.083 -13.492 1.00 2.03 C ATOM 129 CD1 PHE A 11 -13.439 -7.661 -12.546 1.00 2.39 C ATOM 130 CD2 PHE A 11 -12.656 -7.736 -14.839 1.00 2.35 C ATOM 131 CE1 PHE A 11 -14.537 -6.891 -12.946 1.00 2.43 C ATOM 132 CE2 PHE A 11 -13.754 -6.966 -15.240 1.00 2.43 C ATOM 133 CZ PHE A 11 -14.694 -6.544 -14.293 1.00 2.16 C ATOM 0 H PHE A 11 -9.122 -7.501 -14.156 1.00 1.84 H new ATOM 0 HA PHE A 11 -10.695 -7.407 -11.653 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -10.902 -9.451 -13.913 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -11.624 -9.659 -12.330 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -13.318 -7.930 -11.507 1.00 2.39 H new ATOM 0 HD2 PHE A 11 -11.930 -8.063 -15.569 1.00 2.35 H new ATOM 0 HE1 PHE A 11 -15.263 -6.565 -12.216 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -13.876 -6.698 -16.279 1.00 2.43 H new ATOM 0 HZ PHE A 11 -15.541 -5.950 -14.602 1.00 2.16 H new ATOM 143 N ASN A 12 -8.300 -9.388 -12.786 1.00 1.97 N ATOM 144 CA ASN A 12 -7.175 -10.223 -12.375 1.00 2.02 C ATOM 145 C ASN A 12 -6.063 -9.361 -11.786 1.00 1.88 C ATOM 146 O ASN A 12 -5.134 -8.957 -12.486 1.00 1.90 O ATOM 147 CB ASN A 12 -6.621 -11.006 -13.567 1.00 2.19 C ATOM 148 CG ASN A 12 -5.916 -12.261 -13.067 1.00 2.61 C ATOM 149 OD1 ASN A 12 -6.564 -13.249 -12.721 1.00 3.12 O ATOM 150 ND2 ASN A 12 -4.614 -12.283 -13.008 1.00 3.11 N ATOM 0 H ASN A 12 -8.392 -9.264 -13.794 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.534 -10.923 -11.620 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -7.430 -11.276 -14.246 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -5.925 -10.386 -14.132 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -4.133 -13.118 -12.675 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -4.077 -11.465 -13.295 1.00 3.11 H new ATOM 157 N LEU A 13 -6.172 -9.085 -10.491 1.00 1.77 N ATOM 158 CA LEU A 13 -5.173 -8.268 -9.807 1.00 1.64 C ATOM 159 C LEU A 13 -3.855 -9.026 -9.691 1.00 1.72 C ATOM 160 O LEU A 13 -3.834 -10.232 -9.447 1.00 1.94 O ATOM 161 CB LEU A 13 -5.666 -7.892 -8.411 1.00 1.56 C ATOM 162 CG LEU A 13 -7.019 -7.191 -8.531 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.712 -7.172 -7.166 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.808 -5.756 -9.022 1.00 1.39 C ATOM 0 H LEU A 13 -6.934 -9.411 -9.897 1.00 1.77 H new ATOM 0 HA LEU A 13 -5.014 -7.361 -10.391 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.758 -8.784 -7.792 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -4.945 -7.237 -7.921 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.644 -7.729 -9.243 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.676 -6.672 -7.254 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -7.864 -8.195 -6.821 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -7.090 -6.636 -6.449 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.772 -5.255 -9.108 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -6.181 -5.217 -8.312 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -6.320 -5.773 -9.996 1.00 1.39 H new ATOM 176 N ALA A 14 -2.755 -8.302 -9.872 1.00 1.59 N ATOM 177 CA ALA A 14 -1.430 -8.913 -9.792 1.00 1.66 C ATOM 178 C ALA A 14 -1.179 -9.473 -8.395 1.00 1.65 C ATOM 179 O ALA A 14 -1.589 -8.888 -7.392 1.00 1.57 O ATOM 180 CB ALA A 14 -0.346 -7.884 -10.117 1.00 1.59 C ATOM 0 H ALA A 14 -2.752 -7.302 -10.073 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.392 -9.724 -10.519 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.635 -8.356 -10.053 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.499 -7.501 -11.126 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.400 -7.061 -9.404 1.00 1.59 H new ATOM 186 N ASN A 15 -0.497 -10.613 -8.345 1.00 1.79 N ATOM 187 CA ASN A 15 -0.188 -11.249 -7.067 1.00 1.82 C ATOM 188 C ASN A 15 1.282 -11.045 -6.719 1.00 1.80 C ATOM 189 O ASN A 15 1.642 -10.868 -5.556 1.00 1.76 O ATOM 190 CB ASN A 15 -0.485 -12.749 -7.128 1.00 2.04 C ATOM 191 CG ASN A 15 -1.940 -12.963 -7.528 1.00 2.36 C ATOM 192 OD1 ASN A 15 -2.853 -12.515 -6.834 1.00 2.95 O ATOM 193 ND2 ASN A 15 -2.215 -13.627 -8.617 1.00 2.78 N ATOM 0 H ASN A 15 -0.151 -11.112 -9.165 1.00 1.79 H new ATOM 0 HA ASN A 15 -0.812 -10.790 -6.300 1.00 1.82 H new ATOM 0 HB2 ASN A 15 0.176 -13.232 -7.847 1.00 2.04 H new ATOM 0 HB3 ASN A 15 -0.292 -13.209 -6.159 1.00 2.04 H new ATOM 0 HD21 ASN A 15 -3.186 -13.775 -8.893 1.00 2.78 H new ATOM 0 HD22 ASN A 15 -1.459 -13.998 -9.192 1.00 2.78 H new ATOM 200 N ARG A 16 2.126 -11.065 -7.746 1.00 1.88 N ATOM 201 CA ARG A 16 3.560 -10.876 -7.546 1.00 1.89 C ATOM 202 C ARG A 16 3.885 -9.389 -7.453 1.00 1.70 C ATOM 203 O ARG A 16 3.475 -8.595 -8.300 1.00 1.66 O ATOM 204 CB ARG A 16 4.350 -11.489 -8.703 1.00 2.03 C ATOM 205 CG ARG A 16 5.831 -11.566 -8.327 1.00 2.27 C ATOM 206 CD ARG A 16 6.056 -12.738 -7.371 1.00 2.52 C ATOM 207 NE ARG A 16 6.422 -13.948 -8.112 1.00 3.05 N ATOM 208 CZ ARG A 16 6.756 -15.089 -7.493 1.00 3.51 C ATOM 209 NH1 ARG A 16 6.767 -15.176 -6.185 1.00 3.65 N ATOM 210 NH2 ARG A 16 7.074 -16.134 -8.207 1.00 4.27 N ATOM 0 H ARG A 16 1.846 -11.209 -8.716 1.00 1.88 H new ATOM 0 HA ARG A 16 3.842 -11.372 -6.617 1.00 1.89 H new ATOM 0 HB2 ARG A 16 3.969 -12.485 -8.930 1.00 2.03 H new ATOM 0 HB3 ARG A 16 4.223 -10.887 -9.603 1.00 2.03 H new ATOM 0 HG2 ARG A 16 6.438 -11.693 -9.223 1.00 2.27 H new ATOM 0 HG3 ARG A 16 6.146 -10.634 -7.857 1.00 2.27 H new ATOM 0 HD2 ARG A 16 6.844 -12.488 -6.661 1.00 2.52 H new ATOM 0 HD3 ARG A 16 5.151 -12.920 -6.792 1.00 2.52 H new ATOM 0 HE ARG A 16 6.423 -13.921 -9.132 1.00 3.05 H new ATOM 0 HH11 ARG A 16 6.518 -14.366 -5.618 1.00 3.65 H new ATOM 0 HH12 ARG A 16 7.024 -16.054 -5.734 1.00 3.65 H new ATOM 0 HH21 ARG A 16 7.067 -16.077 -9.225 1.00 4.27 H new ATOM 0 HH22 ARG A 16 7.330 -17.008 -7.747 1.00 4.27 H new ATOM 224 N LYS A 17 4.621 -9.019 -6.409 1.00 1.67 N ATOM 225 CA LYS A 17 4.989 -7.619 -6.210 1.00 1.53 C ATOM 226 C LYS A 17 5.826 -7.106 -7.378 1.00 1.51 C ATOM 227 O LYS A 17 6.666 -7.821 -7.924 1.00 1.61 O ATOM 228 CB LYS A 17 5.781 -7.447 -4.912 1.00 1.59 C ATOM 229 CG LYS A 17 7.018 -8.351 -4.934 1.00 1.98 C ATOM 230 CD LYS A 17 7.316 -8.837 -3.515 1.00 2.07 C ATOM 231 CE LYS A 17 8.817 -9.104 -3.371 1.00 2.71 C ATOM 232 NZ LYS A 17 9.162 -9.221 -1.926 1.00 3.18 N ATOM 0 H LYS A 17 4.971 -9.659 -5.696 1.00 1.67 H new ATOM 0 HA LYS A 17 4.066 -7.042 -6.149 1.00 1.53 H new ATOM 0 HB2 LYS A 17 6.082 -6.406 -4.794 1.00 1.59 H new ATOM 0 HB3 LYS A 17 5.153 -7.696 -4.057 1.00 1.59 H new ATOM 0 HG2 LYS A 17 6.849 -9.202 -5.594 1.00 1.98 H new ATOM 0 HG3 LYS A 17 7.874 -7.805 -5.331 1.00 1.98 H new ATOM 0 HD2 LYS A 17 6.998 -8.089 -2.789 1.00 2.07 H new ATOM 0 HD3 LYS A 17 6.752 -9.746 -3.305 1.00 2.07 H new ATOM 0 HE2 LYS A 17 9.087 -10.020 -3.896 1.00 2.71 H new ATOM 0 HE3 LYS A 17 9.387 -8.295 -3.828 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 10.181 -9.402 -1.826 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 8.918 -8.335 -1.438 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 8.627 -10.007 -1.504 1.00 3.18 H new ATOM 246 N ILE A 18 5.584 -5.852 -7.750 1.00 1.40 N ATOM 247 CA ILE A 18 6.315 -5.231 -8.852 1.00 1.41 C ATOM 248 C ILE A 18 7.477 -4.393 -8.300 1.00 1.34 C ATOM 249 O ILE A 18 7.321 -3.719 -7.282 1.00 1.25 O ATOM 250 CB ILE A 18 5.375 -4.328 -9.659 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.159 -5.139 -10.112 1.00 1.44 C ATOM 252 CG2 ILE A 18 6.104 -3.777 -10.886 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.141 -4.210 -10.778 1.00 1.39 C ATOM 0 H ILE A 18 4.891 -5.248 -7.308 1.00 1.40 H new ATOM 0 HA ILE A 18 6.708 -6.014 -9.500 1.00 1.41 H new ATOM 0 HB ILE A 18 5.052 -3.497 -9.033 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.468 -5.917 -10.810 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.704 -5.640 -9.257 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.429 -3.137 -11.453 1.00 1.42 H new ATOM 0 HG22 ILE A 18 6.970 -3.197 -10.565 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.434 -4.604 -11.515 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.276 -4.789 -11.100 1.00 1.39 H new ATOM 0 HD12 ILE A 18 2.823 -3.448 -10.066 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.598 -3.730 -11.643 1.00 1.39 H new ATOM 265 N PRO A 19 8.656 -4.414 -8.950 1.00 1.42 N ATOM 266 CA PRO A 19 9.811 -3.634 -8.469 1.00 1.41 C ATOM 267 C PRO A 19 9.712 -2.152 -8.813 1.00 1.34 C ATOM 268 O PRO A 19 9.028 -1.757 -9.757 1.00 1.33 O ATOM 269 CB PRO A 19 10.981 -4.285 -9.192 1.00 1.55 C ATOM 270 CG PRO A 19 10.416 -4.968 -10.431 1.00 1.63 C ATOM 271 CD PRO A 19 8.921 -5.197 -10.183 1.00 1.56 C ATOM 0 HA PRO A 19 9.895 -3.650 -7.382 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.726 -3.539 -9.469 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.479 -5.008 -8.546 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.568 -4.348 -11.315 1.00 1.63 H new ATOM 0 HG3 PRO A 19 10.925 -5.915 -10.614 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.316 -4.847 -11.020 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.693 -6.254 -10.045 1.00 1.56 H new ATOM 279 N LEU A 20 10.401 -1.339 -8.020 1.00 1.32 N ATOM 280 CA LEU A 20 10.390 0.108 -8.222 1.00 1.31 C ATOM 281 C LEU A 20 11.359 0.512 -9.327 1.00 1.40 C ATOM 282 O LEU A 20 11.064 1.388 -10.141 1.00 1.43 O ATOM 283 CB LEU A 20 10.776 0.836 -6.930 1.00 1.31 C ATOM 284 CG LEU A 20 9.939 0.304 -5.761 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.403 0.966 -4.462 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.460 0.626 -5.998 1.00 1.19 C ATOM 0 H LEU A 20 10.972 -1.653 -7.235 1.00 1.32 H new ATOM 0 HA LEU A 20 9.378 0.391 -8.512 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.837 0.692 -6.724 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.616 1.908 -7.045 1.00 1.31 H new ATOM 0 HG LEU A 20 10.066 -0.776 -5.687 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.809 0.589 -3.629 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.455 0.735 -4.291 1.00 1.32 H new ATOM 0 HD13 LEU A 20 10.276 2.046 -4.539 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.867 0.247 -5.166 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.330 1.706 -6.074 1.00 1.19 H new ATOM 0 HD23 LEU A 20 8.129 0.155 -6.924 1.00 1.19 H new ATOM 298 N GLN A 21 12.525 -0.126 -9.339 1.00 1.48 N ATOM 299 CA GLN A 21 13.544 0.181 -10.343 1.00 1.59 C ATOM 300 C GLN A 21 13.008 -0.043 -11.753 1.00 1.61 C ATOM 301 O GLN A 21 13.415 0.631 -12.700 1.00 1.69 O ATOM 302 CB GLN A 21 14.780 -0.697 -10.135 1.00 1.68 C ATOM 303 CG GLN A 21 15.918 -0.194 -11.026 1.00 1.78 C ATOM 304 CD GLN A 21 17.244 -0.747 -10.517 1.00 1.91 C ATOM 305 OE1 GLN A 21 17.909 -0.123 -9.690 1.00 2.31 O ATOM 306 NE2 GLN A 21 17.676 -1.893 -10.969 1.00 2.28 N ATOM 0 H GLN A 21 12.789 -0.852 -8.673 1.00 1.48 H new ATOM 0 HA GLN A 21 13.815 1.230 -10.227 1.00 1.59 H new ATOM 0 HB2 GLN A 21 15.085 -0.673 -9.089 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.547 -1.734 -10.375 1.00 1.68 H new ATOM 0 HG2 GLN A 21 15.753 -0.507 -12.057 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.941 0.896 -11.024 1.00 1.78 H new ATOM 0 HE21 GLN A 21 17.126 -2.411 -11.654 1.00 2.28 H new ATOM 0 HE22 GLN A 21 18.564 -2.270 -10.637 1.00 2.28 H new ATOM 315 N ARG A 22 12.089 -0.991 -11.883 1.00 1.58 N ATOM 316 CA ARG A 22 11.501 -1.295 -13.183 1.00 1.64 C ATOM 317 C ARG A 22 10.190 -0.527 -13.396 1.00 1.57 C ATOM 318 O ARG A 22 9.645 -0.516 -14.499 1.00 1.65 O ATOM 319 CB ARG A 22 11.219 -2.793 -13.289 1.00 1.67 C ATOM 320 CG ARG A 22 11.337 -3.234 -14.749 1.00 1.81 C ATOM 321 CD ARG A 22 11.514 -4.751 -14.811 1.00 2.19 C ATOM 322 NE ARG A 22 10.285 -5.431 -14.398 1.00 2.69 N ATOM 323 CZ ARG A 22 10.157 -6.766 -14.445 1.00 3.31 C ATOM 324 NH1 ARG A 22 11.138 -7.528 -14.867 1.00 3.61 N ATOM 325 NH2 ARG A 22 9.037 -7.316 -14.064 1.00 4.07 N ATOM 0 H ARG A 22 11.736 -1.559 -11.112 1.00 1.58 H new ATOM 0 HA ARG A 22 12.214 -0.991 -13.949 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.923 -3.351 -12.672 1.00 1.67 H new ATOM 0 HB3 ARG A 22 10.221 -3.013 -12.911 1.00 1.67 H new ATOM 0 HG2 ARG A 22 10.446 -2.938 -15.302 1.00 1.81 H new ATOM 0 HG3 ARG A 22 12.185 -2.739 -15.222 1.00 1.81 H new ATOM 0 HD2 ARG A 22 11.778 -5.050 -15.825 1.00 2.19 H new ATOM 0 HD3 ARG A 22 12.338 -5.053 -14.164 1.00 2.19 H new ATOM 0 HE ARG A 22 9.500 -4.872 -14.064 1.00 2.69 H new ATOM 0 HH11 ARG A 22 12.018 -7.108 -15.167 1.00 3.61 H new ATOM 0 HH12 ARG A 22 11.021 -8.541 -14.895 1.00 3.61 H new ATOM 0 HH21 ARG A 22 8.268 -6.732 -13.734 1.00 4.07 H new ATOM 0 HH22 ARG A 22 8.930 -8.330 -14.096 1.00 4.07 H new ATOM 339 N LEU A 23 9.684 0.107 -12.336 1.00 1.46 N ATOM 340 CA LEU A 23 8.434 0.860 -12.438 1.00 1.41 C ATOM 341 C LEU A 23 8.647 2.175 -13.183 1.00 1.51 C ATOM 342 O LEU A 23 9.667 2.844 -13.022 1.00 1.58 O ATOM 343 CB LEU A 23 7.880 1.164 -11.039 1.00 1.30 C ATOM 344 CG LEU A 23 6.762 0.179 -10.696 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.378 0.333 -9.219 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.543 0.471 -11.577 1.00 1.22 C ATOM 0 H LEU A 23 10.113 0.114 -11.411 1.00 1.46 H new ATOM 0 HA LEU A 23 7.722 0.248 -12.992 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.678 1.094 -10.299 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.501 2.185 -11.003 1.00 1.30 H new ATOM 0 HG LEU A 23 7.105 -0.840 -10.874 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.581 -0.369 -8.975 1.00 1.12 H new ATOM 0 HD12 LEU A 23 7.247 0.127 -8.594 1.00 1.12 H new ATOM 0 HD13 LEU A 23 6.033 1.351 -9.037 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.743 -0.229 -11.336 1.00 1.22 H new ATOM 0 HD22 LEU A 23 5.200 1.490 -11.397 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.817 0.361 -12.626 1.00 1.22 H new ATOM 358 N GLU A 24 7.656 2.538 -13.994 1.00 1.55 N ATOM 359 CA GLU A 24 7.720 3.780 -14.760 1.00 1.66 C ATOM 360 C GLU A 24 6.620 4.737 -14.300 1.00 1.63 C ATOM 361 O GLU A 24 6.837 5.942 -14.172 1.00 1.71 O ATOM 362 CB GLU A 24 7.547 3.494 -16.254 1.00 1.79 C ATOM 363 CG GLU A 24 8.922 3.377 -16.917 1.00 2.10 C ATOM 364 CD GLU A 24 8.828 3.835 -18.368 1.00 2.48 C ATOM 365 OE1 GLU A 24 8.686 5.027 -18.585 1.00 3.03 O ATOM 366 OE2 GLU A 24 8.899 2.987 -19.242 1.00 2.89 O ATOM 0 H GLU A 24 6.805 1.994 -14.137 1.00 1.55 H new ATOM 0 HA GLU A 24 8.695 4.238 -14.592 1.00 1.66 H new ATOM 0 HB2 GLU A 24 6.984 2.571 -16.395 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.973 4.293 -16.723 1.00 1.79 H new ATOM 0 HG2 GLU A 24 9.650 3.985 -16.379 1.00 2.10 H new ATOM 0 HG3 GLU A 24 9.273 2.346 -16.872 1.00 2.10 H new ATOM 373 N SER A 25 5.435 4.180 -14.052 1.00 1.54 N ATOM 374 CA SER A 25 4.297 4.979 -13.603 1.00 1.52 C ATOM 375 C SER A 25 3.090 4.074 -13.372 1.00 1.41 C ATOM 376 O SER A 25 3.057 2.937 -13.843 1.00 1.40 O ATOM 377 CB SER A 25 3.935 6.038 -14.646 1.00 1.67 C ATOM 378 OG SER A 25 3.111 7.028 -14.045 1.00 2.07 O ATOM 0 H SER A 25 5.239 3.184 -14.154 1.00 1.54 H new ATOM 0 HA SER A 25 4.573 5.476 -12.673 1.00 1.52 H new ATOM 0 HB2 SER A 25 4.840 6.496 -15.046 1.00 1.67 H new ATOM 0 HB3 SER A 25 3.415 5.576 -15.485 1.00 1.67 H new ATOM 0 HG SER A 25 2.879 7.709 -14.711 1.00 2.07 H new ATOM 384 N TYR A 26 2.096 4.580 -12.642 1.00 1.39 N ATOM 385 CA TYR A 26 0.902 3.784 -12.364 1.00 1.30 C ATOM 386 C TYR A 26 -0.368 4.532 -12.782 1.00 1.36 C ATOM 387 O TYR A 26 -0.404 5.762 -12.813 1.00 1.44 O ATOM 388 CB TYR A 26 0.848 3.385 -10.870 1.00 1.15 C ATOM 389 CG TYR A 26 0.330 4.513 -9.993 1.00 1.13 C ATOM 390 CD1 TYR A 26 1.153 5.606 -9.691 1.00 1.74 C ATOM 391 CD2 TYR A 26 -0.970 4.453 -9.473 1.00 1.57 C ATOM 392 CE1 TYR A 26 0.675 6.636 -8.872 1.00 1.73 C ATOM 393 CE2 TYR A 26 -1.447 5.484 -8.656 1.00 1.62 C ATOM 394 CZ TYR A 26 -0.625 6.575 -8.355 1.00 1.19 C ATOM 395 OH TYR A 26 -1.094 7.592 -7.549 1.00 1.28 O ATOM 0 H TYR A 26 2.092 5.517 -12.240 1.00 1.39 H new ATOM 0 HA TYR A 26 0.957 2.871 -12.956 1.00 1.30 H new ATOM 0 HB2 TYR A 26 0.207 2.511 -10.752 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.845 3.096 -10.537 1.00 1.15 H new ATOM 0 HD1 TYR A 26 2.156 5.654 -10.090 1.00 1.74 H new ATOM 0 HD2 TYR A 26 -1.605 3.610 -9.703 1.00 1.57 H new ATOM 0 HE1 TYR A 26 1.309 7.478 -8.639 1.00 1.73 H new ATOM 0 HE2 TYR A 26 -2.450 5.437 -8.258 1.00 1.62 H new ATOM 0 HH TYR A 26 -0.421 8.302 -7.493 1.00 1.28 H new ATOM 405 N ARG A 27 -1.404 3.764 -13.099 1.00 1.34 N ATOM 406 CA ARG A 27 -2.678 4.345 -13.514 1.00 1.42 C ATOM 407 C ARG A 27 -3.815 3.771 -12.675 1.00 1.32 C ATOM 408 O ARG A 27 -4.197 2.612 -12.831 1.00 1.29 O ATOM 409 CB ARG A 27 -2.947 4.047 -14.991 1.00 1.57 C ATOM 410 CG ARG A 27 -3.750 5.195 -15.607 1.00 1.91 C ATOM 411 CD ARG A 27 -2.844 6.415 -15.783 1.00 2.15 C ATOM 412 NE ARG A 27 -3.535 7.467 -16.532 1.00 2.51 N ATOM 413 CZ ARG A 27 -3.062 8.719 -16.603 1.00 2.96 C ATOM 414 NH1 ARG A 27 -1.946 9.061 -16.003 1.00 3.26 N ATOM 415 NH2 ARG A 27 -3.723 9.617 -17.282 1.00 3.60 N ATOM 0 H ARG A 27 -1.389 2.744 -13.077 1.00 1.34 H new ATOM 0 HA ARG A 27 -2.624 5.424 -13.368 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -2.005 3.921 -15.525 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -3.497 3.111 -15.090 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -4.159 4.891 -16.570 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -4.596 5.446 -14.967 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -2.542 6.795 -14.807 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -1.933 6.126 -16.308 1.00 2.15 H new ATOM 0 HE ARG A 27 -4.404 7.239 -17.015 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -1.421 8.368 -15.470 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -1.604 10.020 -16.070 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -4.592 9.363 -17.753 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -3.371 10.572 -17.342 1.00 3.60 H new ATOM 429 N ARG A 28 -4.344 4.595 -11.777 1.00 1.31 N ATOM 430 CA ARG A 28 -5.434 4.161 -10.908 1.00 1.25 C ATOM 431 C ARG A 28 -6.696 3.887 -11.720 1.00 1.35 C ATOM 432 O ARG A 28 -6.946 4.518 -12.747 1.00 1.48 O ATOM 433 CB ARG A 28 -5.739 5.229 -9.856 1.00 1.26 C ATOM 434 CG ARG A 28 -6.738 4.677 -8.835 1.00 1.25 C ATOM 435 CD ARG A 28 -6.913 5.682 -7.696 1.00 1.52 C ATOM 436 NE ARG A 28 -5.839 5.536 -6.710 1.00 1.69 N ATOM 437 CZ ARG A 28 -5.766 4.483 -5.885 1.00 2.01 C ATOM 438 NH1 ARG A 28 -6.663 3.526 -5.923 1.00 2.51 N ATOM 439 NH2 ARG A 28 -4.786 4.407 -5.027 1.00 2.49 N ATOM 0 H ARG A 28 -4.040 5.558 -11.632 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.119 3.243 -10.413 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.820 5.531 -9.353 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -6.148 6.119 -10.335 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -7.697 4.486 -9.316 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -6.383 3.724 -8.442 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -6.912 6.696 -8.095 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -7.879 5.530 -7.215 1.00 1.52 H new ATOM 0 HE ARG A 28 -5.123 6.260 -6.650 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -7.434 3.576 -6.589 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -6.590 2.733 -5.286 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -4.084 5.146 -4.988 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -4.722 3.609 -4.395 1.00 2.49 H new ATOM 453 N ILE A 29 -7.490 2.936 -11.236 1.00 1.33 N ATOM 454 CA ILE A 29 -8.735 2.572 -11.906 1.00 1.45 C ATOM 455 C ILE A 29 -9.918 3.229 -11.199 1.00 1.43 C ATOM 456 O ILE A 29 -9.997 3.245 -9.971 1.00 1.36 O ATOM 457 CB ILE A 29 -8.921 1.048 -11.896 1.00 1.51 C ATOM 458 CG1 ILE A 29 -7.722 0.378 -12.587 1.00 1.57 C ATOM 459 CG2 ILE A 29 -10.217 0.664 -12.622 1.00 1.67 C ATOM 460 CD1 ILE A 29 -7.638 0.810 -14.059 1.00 1.70 C ATOM 0 H ILE A 29 -7.295 2.406 -10.387 1.00 1.33 H new ATOM 0 HA ILE A 29 -8.687 2.920 -12.938 1.00 1.45 H new ATOM 0 HB ILE A 29 -8.984 0.707 -10.863 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -6.801 0.646 -12.070 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -7.818 -0.706 -12.525 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -10.335 -0.419 -12.607 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.066 1.129 -12.121 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -10.172 1.010 -13.655 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -6.784 0.326 -14.532 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -8.552 0.519 -14.576 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -7.519 1.892 -14.114 1.00 1.70 H new ATOM 472 N THR A 30 -10.838 3.765 -11.996 1.00 1.59 N ATOM 473 CA THR A 30 -12.030 4.425 -11.457 1.00 1.64 C ATOM 474 C THR A 30 -12.836 5.054 -12.596 1.00 1.87 C ATOM 475 O THR A 30 -13.013 6.272 -12.661 1.00 2.31 O ATOM 476 CB THR A 30 -11.648 5.517 -10.447 1.00 1.74 C ATOM 477 OG1 THR A 30 -12.804 6.269 -10.104 1.00 2.30 O ATOM 478 CG2 THR A 30 -10.598 6.445 -11.063 1.00 2.22 C ATOM 0 H THR A 30 -10.784 3.757 -13.015 1.00 1.59 H new ATOM 0 HA THR A 30 -12.631 3.672 -10.947 1.00 1.64 H new ATOM 0 HB THR A 30 -11.236 5.053 -9.551 1.00 1.74 H new ATOM 0 HG1 THR A 30 -13.189 6.664 -10.914 1.00 2.30 H new ATOM 0 HG21 THR A 30 -10.329 7.219 -10.344 1.00 2.22 H new ATOM 0 HG22 THR A 30 -9.711 5.868 -11.324 1.00 2.22 H new ATOM 0 HG23 THR A 30 -11.005 6.910 -11.961 1.00 2.22 H new ATOM 486 N SER A 31 -13.317 4.205 -13.500 1.00 2.05 N ATOM 487 CA SER A 31 -14.095 4.679 -14.642 1.00 2.29 C ATOM 488 C SER A 31 -15.351 5.413 -14.177 1.00 2.24 C ATOM 489 O SER A 31 -15.743 6.429 -14.753 1.00 2.70 O ATOM 490 CB SER A 31 -14.504 3.505 -15.531 1.00 3.07 C ATOM 491 OG SER A 31 -15.286 3.989 -16.615 1.00 3.47 O ATOM 0 H SER A 31 -13.184 3.194 -13.466 1.00 2.05 H new ATOM 0 HA SER A 31 -13.468 5.367 -15.209 1.00 2.29 H new ATOM 0 HB2 SER A 31 -13.619 2.992 -15.906 1.00 3.07 H new ATOM 0 HB3 SER A 31 -15.073 2.777 -14.953 1.00 3.07 H new ATOM 0 HG SER A 31 -15.549 3.239 -17.189 1.00 3.47 H new ATOM 497 N GLY A 32 -15.980 4.885 -13.132 1.00 2.23 N ATOM 498 CA GLY A 32 -17.195 5.496 -12.597 1.00 2.54 C ATOM 499 C GLY A 32 -18.307 4.461 -12.476 1.00 2.44 C ATOM 500 O GLY A 32 -18.809 4.193 -11.383 1.00 2.68 O ATOM 0 H GLY A 32 -15.674 4.044 -12.642 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -16.989 5.932 -11.620 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -17.517 6.309 -13.248 1.00 2.54 H new ATOM 504 N LYS A 33 -18.680 3.876 -13.610 1.00 2.37 N ATOM 505 CA LYS A 33 -19.731 2.862 -13.623 1.00 2.49 C ATOM 506 C LYS A 33 -19.112 1.469 -13.702 1.00 2.30 C ATOM 507 O LYS A 33 -19.680 0.552 -14.296 1.00 2.48 O ATOM 508 CB LYS A 33 -20.662 3.064 -14.821 1.00 2.87 C ATOM 509 CG LYS A 33 -19.840 3.096 -16.113 1.00 3.62 C ATOM 510 CD LYS A 33 -19.574 4.548 -16.518 1.00 4.07 C ATOM 511 CE LYS A 33 -20.702 5.040 -17.426 1.00 4.74 C ATOM 512 NZ LYS A 33 -20.490 4.524 -18.807 1.00 5.35 N ATOM 0 H LYS A 33 -18.276 4.083 -14.523 1.00 2.37 H new ATOM 0 HA LYS A 33 -20.307 2.958 -12.703 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -21.395 2.258 -14.864 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -21.218 3.995 -14.709 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -18.896 2.570 -15.968 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -20.375 2.578 -16.909 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -19.506 5.177 -15.631 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -18.618 4.623 -17.035 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -21.665 4.701 -17.044 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -20.728 6.130 -17.434 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -20.809 5.235 -19.496 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -19.479 4.329 -18.953 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -21.034 3.647 -18.937 1.00 5.35 H new ATOM 526 N CYS A 34 -17.938 1.326 -13.095 1.00 2.10 N ATOM 527 CA CYS A 34 -17.237 0.045 -13.096 1.00 1.97 C ATOM 528 C CYS A 34 -17.757 -0.854 -11.971 1.00 2.00 C ATOM 529 O CYS A 34 -18.460 -0.390 -11.073 1.00 2.06 O ATOM 530 CB CYS A 34 -15.730 0.264 -12.901 1.00 1.79 C ATOM 531 SG CYS A 34 -14.876 0.165 -14.494 1.00 1.82 S ATOM 0 H CYS A 34 -17.454 2.075 -12.599 1.00 2.10 H new ATOM 0 HA CYS A 34 -17.417 -0.437 -14.057 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -15.552 1.238 -12.444 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -15.331 -0.486 -12.218 1.00 1.79 H new ATOM 0 HG CYS A 34 -13.602 0.354 -14.316 1.00 1.82 H new ATOM 536 N PRO A 35 -17.412 -2.152 -12.001 1.00 2.03 N ATOM 537 CA PRO A 35 -17.855 -3.097 -10.959 1.00 2.12 C ATOM 538 C PRO A 35 -17.026 -2.987 -9.682 1.00 1.98 C ATOM 539 O PRO A 35 -17.530 -3.195 -8.578 1.00 2.08 O ATOM 540 CB PRO A 35 -17.639 -4.449 -11.629 1.00 2.27 C ATOM 541 CG PRO A 35 -16.580 -4.248 -12.706 1.00 2.22 C ATOM 542 CD PRO A 35 -16.570 -2.759 -13.062 1.00 2.06 C ATOM 0 HA PRO A 35 -18.880 -2.916 -10.637 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -17.313 -5.192 -10.901 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -18.568 -4.816 -12.065 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -15.601 -4.564 -12.346 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -16.806 -4.852 -13.585 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -15.559 -2.350 -13.057 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -16.982 -2.579 -14.055 1.00 2.06 H new ATOM 550 N GLN A 36 -15.750 -2.658 -9.848 1.00 1.80 N ATOM 551 CA GLN A 36 -14.853 -2.520 -8.702 1.00 1.69 C ATOM 552 C GLN A 36 -13.625 -1.692 -9.074 1.00 1.54 C ATOM 553 O GLN A 36 -13.026 -1.883 -10.132 1.00 1.55 O ATOM 554 CB GLN A 36 -14.395 -3.896 -8.208 1.00 1.77 C ATOM 555 CG GLN A 36 -13.871 -4.724 -9.386 1.00 1.97 C ATOM 556 CD GLN A 36 -12.709 -5.596 -8.920 1.00 2.66 C ATOM 557 OE1 GLN A 36 -12.794 -6.824 -8.955 1.00 3.13 O ATOM 558 NE2 GLN A 36 -11.619 -5.029 -8.482 1.00 3.28 N ATOM 0 H GLN A 36 -15.315 -2.483 -10.754 1.00 1.80 H new ATOM 0 HA GLN A 36 -15.403 -2.014 -7.909 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -13.614 -3.781 -7.457 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -15.225 -4.415 -7.728 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -14.669 -5.348 -9.789 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -13.545 -4.065 -10.191 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -11.549 -4.012 -8.453 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -10.836 -5.603 -8.168 1.00 3.28 H new ATOM 567 N LYS A 37 -13.257 -0.770 -8.187 1.00 1.47 N ATOM 568 CA LYS A 37 -12.093 0.082 -8.425 1.00 1.36 C ATOM 569 C LYS A 37 -10.814 -0.749 -8.361 1.00 1.24 C ATOM 570 O LYS A 37 -10.841 -1.924 -7.995 1.00 1.26 O ATOM 571 CB LYS A 37 -12.021 1.199 -7.380 1.00 1.41 C ATOM 572 CG LYS A 37 -12.017 0.594 -5.974 1.00 2.00 C ATOM 573 CD LYS A 37 -11.654 1.677 -4.954 1.00 2.27 C ATOM 574 CE LYS A 37 -10.164 2.011 -5.066 1.00 2.94 C ATOM 575 NZ LYS A 37 -9.972 3.481 -4.913 1.00 3.31 N ATOM 0 H LYS A 37 -13.741 -0.594 -7.307 1.00 1.47 H new ATOM 0 HA LYS A 37 -12.192 0.526 -9.416 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -11.121 1.794 -7.532 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -12.871 1.872 -7.494 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -12.997 0.176 -5.744 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -11.300 -0.226 -5.921 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -12.252 2.571 -5.130 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -11.885 1.333 -3.946 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -9.602 1.478 -4.299 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -9.778 1.681 -6.031 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -8.957 3.692 -4.836 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -10.366 3.971 -5.742 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -10.460 3.807 -4.054 1.00 3.31 H new ATOM 589 N ALA A 38 -9.692 -0.128 -8.720 1.00 1.19 N ATOM 590 CA ALA A 38 -8.407 -0.826 -8.698 1.00 1.12 C ATOM 591 C ALA A 38 -7.285 0.113 -9.142 1.00 1.08 C ATOM 592 O ALA A 38 -7.473 1.326 -9.225 1.00 1.13 O ATOM 593 CB ALA A 38 -8.444 -2.043 -9.630 1.00 1.22 C ATOM 0 H ALA A 38 -9.645 0.844 -9.026 1.00 1.19 H new ATOM 0 HA ALA A 38 -8.218 -1.159 -7.677 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.480 -2.552 -9.603 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -9.226 -2.728 -9.303 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.652 -1.715 -10.648 1.00 1.22 H new ATOM 599 N VAL A 39 -6.119 -0.460 -9.430 1.00 1.06 N ATOM 600 CA VAL A 39 -4.974 0.334 -9.873 1.00 1.05 C ATOM 601 C VAL A 39 -4.210 -0.412 -10.962 1.00 1.10 C ATOM 602 O VAL A 39 -4.301 -1.633 -11.083 1.00 1.14 O ATOM 603 CB VAL A 39 -4.024 0.623 -8.702 1.00 0.95 C ATOM 604 CG1 VAL A 39 -2.880 1.530 -9.168 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.791 1.329 -7.587 1.00 0.98 C ATOM 0 H VAL A 39 -5.942 -1.462 -9.366 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.351 1.278 -10.266 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.616 -0.319 -8.336 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -2.211 1.730 -8.331 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.326 1.036 -9.966 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.289 2.470 -9.539 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -4.117 1.534 -6.755 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -5.199 2.267 -7.964 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.605 0.690 -7.245 1.00 0.98 H new ATOM 615 N ILE A 40 -3.448 0.341 -11.744 1.00 1.16 N ATOM 616 CA ILE A 40 -2.654 -0.247 -12.819 1.00 1.25 C ATOM 617 C ILE A 40 -1.209 0.220 -12.700 1.00 1.21 C ATOM 618 O ILE A 40 -0.943 1.340 -12.265 1.00 1.20 O ATOM 619 CB ILE A 40 -3.201 0.155 -14.193 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.725 -0.054 -14.237 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.531 -0.697 -15.275 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.074 -1.527 -13.982 1.00 1.73 C ATOM 0 H ILE A 40 -3.362 1.354 -11.657 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.707 -1.332 -12.727 1.00 1.25 H new ATOM 0 HB ILE A 40 -2.985 1.208 -14.371 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -5.206 0.575 -13.488 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -5.112 0.255 -15.208 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -2.918 -0.413 -16.253 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.453 -0.535 -15.250 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.744 -1.750 -15.092 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.156 -1.656 -14.017 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -4.610 -2.149 -14.747 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -4.705 -1.824 -13.000 1.00 1.73 H new ATOM 634 N PHE A 41 -0.275 -0.648 -13.075 1.00 1.24 N ATOM 635 CA PHE A 41 1.140 -0.301 -12.985 1.00 1.23 C ATOM 636 C PHE A 41 1.847 -0.510 -14.317 1.00 1.38 C ATOM 637 O PHE A 41 1.500 -1.399 -15.094 1.00 1.49 O ATOM 638 CB PHE A 41 1.829 -1.154 -11.920 1.00 1.17 C ATOM 639 CG PHE A 41 1.459 -0.635 -10.554 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.849 0.652 -10.171 1.00 1.01 C ATOM 641 CD2 PHE A 41 0.723 -1.436 -9.674 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.503 1.141 -8.907 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.378 -0.948 -8.409 1.00 0.87 C ATOM 644 CZ PHE A 41 0.767 0.341 -8.025 1.00 0.85 C ATOM 0 H PHE A 41 -0.466 -1.582 -13.438 1.00 1.24 H new ATOM 0 HA PHE A 41 1.201 0.753 -12.714 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.527 -2.196 -12.020 1.00 1.17 H new ATOM 0 HB3 PHE A 41 2.910 -1.121 -12.054 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.418 1.269 -10.851 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.422 -2.430 -9.971 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.804 2.135 -8.612 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -0.189 -1.566 -7.728 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.499 0.718 -7.049 1.00 0.85 H new ATOM 654 N LYS A 42 2.855 0.321 -14.558 1.00 1.40 N ATOM 655 CA LYS A 42 3.634 0.233 -15.788 1.00 1.55 C ATOM 656 C LYS A 42 5.112 0.089 -15.448 1.00 1.55 C ATOM 657 O LYS A 42 5.648 0.827 -14.622 1.00 1.50 O ATOM 658 CB LYS A 42 3.441 1.483 -16.650 1.00 1.64 C ATOM 659 CG LYS A 42 1.947 1.767 -16.826 1.00 2.00 C ATOM 660 CD LYS A 42 1.756 3.199 -17.328 1.00 2.06 C ATOM 661 CE LYS A 42 0.525 3.265 -18.233 1.00 2.75 C ATOM 662 NZ LYS A 42 0.232 4.687 -18.570 1.00 2.95 N ATOM 0 H LYS A 42 3.151 1.060 -13.921 1.00 1.40 H new ATOM 0 HA LYS A 42 3.289 -0.637 -16.347 1.00 1.55 H new ATOM 0 HB2 LYS A 42 3.930 2.337 -16.182 1.00 1.64 H new ATOM 0 HB3 LYS A 42 3.910 1.341 -17.623 1.00 1.64 H new ATOM 0 HG2 LYS A 42 1.513 1.061 -17.534 1.00 2.00 H new ATOM 0 HG3 LYS A 42 1.426 1.630 -15.879 1.00 2.00 H new ATOM 0 HD2 LYS A 42 1.636 3.878 -16.484 1.00 2.06 H new ATOM 0 HD3 LYS A 42 2.640 3.524 -17.876 1.00 2.06 H new ATOM 0 HE2 LYS A 42 0.699 2.693 -19.144 1.00 2.75 H new ATOM 0 HE3 LYS A 42 -0.332 2.815 -17.732 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 -0.605 4.733 -19.185 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 0.049 5.220 -17.696 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 1.048 5.102 -19.064 1.00 2.95 H new ATOM 676 N THR A 43 5.760 -0.873 -16.088 1.00 1.64 N ATOM 677 CA THR A 43 7.178 -1.117 -15.844 1.00 1.67 C ATOM 678 C THR A 43 8.020 -0.465 -16.945 1.00 1.80 C ATOM 679 O THR A 43 7.535 0.393 -17.681 1.00 1.84 O ATOM 680 CB THR A 43 7.458 -2.626 -15.802 1.00 1.74 C ATOM 681 OG1 THR A 43 7.327 -3.168 -17.109 1.00 1.89 O ATOM 682 CG2 THR A 43 6.464 -3.314 -14.862 1.00 1.67 C ATOM 0 H THR A 43 5.333 -1.494 -16.775 1.00 1.64 H new ATOM 0 HA THR A 43 7.446 -0.680 -14.882 1.00 1.67 H new ATOM 0 HB THR A 43 8.471 -2.793 -15.436 1.00 1.74 H new ATOM 0 HG1 THR A 43 7.507 -4.131 -17.083 1.00 1.89 H new ATOM 0 HG21 THR A 43 6.668 -4.384 -14.837 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.567 -2.901 -13.858 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.448 -3.147 -15.221 1.00 1.67 H new ATOM 690 N LYS A 44 9.282 -0.880 -17.053 1.00 1.88 N ATOM 691 CA LYS A 44 10.171 -0.325 -18.070 1.00 2.01 C ATOM 692 C LYS A 44 10.157 -1.174 -19.345 1.00 2.17 C ATOM 693 O LYS A 44 11.088 -1.116 -20.148 1.00 2.32 O ATOM 694 CB LYS A 44 11.605 -0.253 -17.540 1.00 2.03 C ATOM 695 CG LYS A 44 12.395 0.785 -18.340 1.00 2.23 C ATOM 696 CD LYS A 44 13.864 0.364 -18.415 1.00 2.47 C ATOM 697 CE LYS A 44 14.688 1.495 -19.032 1.00 2.77 C ATOM 698 NZ LYS A 44 15.234 2.361 -17.949 1.00 3.19 N ATOM 0 H LYS A 44 9.707 -1.590 -16.456 1.00 1.88 H new ATOM 0 HA LYS A 44 9.811 0.676 -18.307 1.00 2.01 H new ATOM 0 HB2 LYS A 44 11.600 0.014 -16.483 1.00 2.03 H new ATOM 0 HB3 LYS A 44 12.083 -1.229 -17.620 1.00 2.03 H new ATOM 0 HG2 LYS A 44 11.981 0.878 -19.344 1.00 2.23 H new ATOM 0 HG3 LYS A 44 12.310 1.764 -17.869 1.00 2.23 H new ATOM 0 HD2 LYS A 44 14.237 0.130 -17.418 1.00 2.47 H new ATOM 0 HD3 LYS A 44 13.964 -0.541 -19.014 1.00 2.47 H new ATOM 0 HE2 LYS A 44 15.502 1.083 -19.628 1.00 2.77 H new ATOM 0 HE3 LYS A 44 14.067 2.085 -19.706 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 15.794 3.130 -18.369 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 14.449 2.765 -17.399 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 15.840 1.793 -17.323 1.00 3.19 H new ATOM 712 N LEU A 45 9.095 -1.961 -19.528 1.00 2.17 N ATOM 713 CA LEU A 45 8.982 -2.804 -20.713 1.00 2.34 C ATOM 714 C LEU A 45 7.766 -2.408 -21.555 1.00 2.39 C ATOM 715 O LEU A 45 7.295 -3.186 -22.384 1.00 2.52 O ATOM 716 CB LEU A 45 8.843 -4.271 -20.300 1.00 2.37 C ATOM 717 CG LEU A 45 10.225 -4.922 -20.243 1.00 2.46 C ATOM 718 CD1 LEU A 45 10.164 -6.176 -19.367 1.00 2.44 C ATOM 719 CD2 LEU A 45 10.664 -5.310 -21.656 1.00 2.68 C ATOM 0 H LEU A 45 8.312 -2.030 -18.878 1.00 2.17 H new ATOM 0 HA LEU A 45 9.885 -2.668 -21.308 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.357 -4.341 -19.327 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.210 -4.801 -21.011 1.00 2.37 H new ATOM 0 HG LEU A 45 10.941 -4.217 -19.819 1.00 2.46 H new ATOM 0 HD11 LEU A 45 11.150 -6.640 -19.327 1.00 2.44 H new ATOM 0 HD12 LEU A 45 9.851 -5.901 -18.360 1.00 2.44 H new ATOM 0 HD13 LEU A 45 9.448 -6.881 -19.790 1.00 2.44 H new ATOM 0 HD21 LEU A 45 11.649 -5.774 -21.616 1.00 2.68 H new ATOM 0 HD22 LEU A 45 9.948 -6.014 -22.079 1.00 2.68 H new ATOM 0 HD23 LEU A 45 10.708 -4.418 -22.281 1.00 2.68 H new ATOM 731 N ALA A 46 7.259 -1.191 -21.339 1.00 2.31 N ATOM 732 CA ALA A 46 6.099 -0.713 -22.089 1.00 2.37 C ATOM 733 C ALA A 46 4.898 -1.630 -21.868 1.00 2.36 C ATOM 734 O ALA A 46 4.070 -1.816 -22.760 1.00 2.48 O ATOM 735 CB ALA A 46 6.416 -0.656 -23.585 1.00 2.57 C ATOM 0 H ALA A 46 7.630 -0.527 -20.659 1.00 2.31 H new ATOM 0 HA ALA A 46 5.858 0.287 -21.730 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.542 -0.298 -24.129 1.00 2.57 H new ATOM 0 HB2 ALA A 46 7.252 0.023 -23.754 1.00 2.57 H new ATOM 0 HB3 ALA A 46 6.681 -1.652 -23.939 1.00 2.57 H new ATOM 741 N LYS A 47 4.813 -2.201 -20.669 1.00 2.22 N ATOM 742 CA LYS A 47 3.707 -3.099 -20.343 1.00 2.20 C ATOM 743 C LYS A 47 2.957 -2.601 -19.112 1.00 2.02 C ATOM 744 O LYS A 47 3.541 -1.994 -18.214 1.00 1.89 O ATOM 745 CB LYS A 47 4.226 -4.512 -20.074 1.00 2.26 C ATOM 746 CG LYS A 47 4.674 -5.154 -21.390 1.00 2.67 C ATOM 747 CD LYS A 47 4.366 -6.653 -21.360 1.00 2.87 C ATOM 748 CE LYS A 47 3.990 -7.128 -22.765 1.00 3.20 C ATOM 749 NZ LYS A 47 2.910 -8.150 -22.672 1.00 3.49 N ATOM 0 H LYS A 47 5.486 -2.061 -19.916 1.00 2.22 H new ATOM 0 HA LYS A 47 3.029 -3.118 -21.196 1.00 2.20 H new ATOM 0 HB2 LYS A 47 5.060 -4.477 -19.373 1.00 2.26 H new ATOM 0 HB3 LYS A 47 3.445 -5.115 -19.611 1.00 2.26 H new ATOM 0 HG2 LYS A 47 4.161 -4.684 -22.229 1.00 2.67 H new ATOM 0 HG3 LYS A 47 5.742 -4.995 -21.539 1.00 2.67 H new ATOM 0 HD2 LYS A 47 5.233 -7.206 -20.998 1.00 2.87 H new ATOM 0 HD3 LYS A 47 3.549 -6.853 -20.667 1.00 2.87 H new ATOM 0 HE2 LYS A 47 3.656 -6.284 -23.368 1.00 3.20 H new ATOM 0 HE3 LYS A 47 4.863 -7.550 -23.263 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 2.654 -8.473 -23.627 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 3.245 -8.959 -22.111 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 2.075 -7.732 -22.213 1.00 3.49 H new ATOM 763 N ASP A 48 1.654 -2.869 -19.081 1.00 2.03 N ATOM 764 CA ASP A 48 0.824 -2.448 -17.955 1.00 1.88 C ATOM 765 C ASP A 48 0.313 -3.663 -17.189 1.00 1.86 C ATOM 766 O ASP A 48 0.050 -4.716 -17.769 1.00 2.00 O ATOM 767 CB ASP A 48 -0.371 -1.629 -18.445 1.00 1.92 C ATOM 768 CG ASP A 48 0.122 -0.458 -19.286 1.00 1.98 C ATOM 769 OD1 ASP A 48 0.826 -0.704 -20.252 1.00 2.27 O ATOM 770 OD2 ASP A 48 -0.211 0.667 -18.954 1.00 2.28 O ATOM 0 H ASP A 48 1.154 -3.371 -19.815 1.00 2.03 H new ATOM 0 HA ASP A 48 1.437 -1.833 -17.296 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -1.038 -2.258 -19.035 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -0.947 -1.262 -17.595 1.00 1.92 H new ATOM 775 N ILE A 49 0.175 -3.505 -15.875 1.00 1.70 N ATOM 776 CA ILE A 49 -0.306 -4.597 -15.032 1.00 1.69 C ATOM 777 C ILE A 49 -1.403 -4.102 -14.094 1.00 1.56 C ATOM 778 O ILE A 49 -1.481 -2.915 -13.778 1.00 1.46 O ATOM 779 CB ILE A 49 0.841 -5.178 -14.198 1.00 1.66 C ATOM 780 CG1 ILE A 49 2.026 -5.529 -15.116 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.362 -6.438 -13.469 1.00 1.71 C ATOM 782 CD1 ILE A 49 1.609 -6.570 -16.164 1.00 2.11 C ATOM 0 H ILE A 49 0.387 -2.642 -15.375 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.708 -5.373 -15.684 1.00 1.69 H new ATOM 0 HB ILE A 49 1.162 -4.438 -13.465 1.00 1.66 H new ATOM 0 HG12 ILE A 49 2.386 -4.629 -15.614 1.00 1.80 H new ATOM 0 HG13 ILE A 49 2.852 -5.916 -14.520 1.00 1.80 H new ATOM 0 HG21 ILE A 49 1.180 -6.849 -12.877 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.470 -6.184 -12.812 1.00 1.71 H new ATOM 0 HG23 ILE A 49 0.035 -7.179 -14.199 1.00 1.71 H new ATOM 0 HD11 ILE A 49 2.461 -6.804 -16.803 1.00 2.11 H new ATOM 0 HD12 ILE A 49 1.271 -7.477 -15.662 1.00 2.11 H new ATOM 0 HD13 ILE A 49 0.798 -6.169 -16.773 1.00 2.11 H new ATOM 794 N CYS A 50 -2.249 -5.029 -13.653 1.00 1.60 N ATOM 795 CA CYS A 50 -3.343 -4.680 -12.750 1.00 1.51 C ATOM 796 C CYS A 50 -2.920 -4.892 -11.299 1.00 1.38 C ATOM 797 O CYS A 50 -2.226 -5.855 -10.973 1.00 1.44 O ATOM 798 CB CYS A 50 -4.573 -5.537 -13.045 1.00 1.63 C ATOM 799 SG CYS A 50 -5.066 -5.302 -14.770 1.00 1.82 S ATOM 0 H CYS A 50 -2.200 -6.017 -13.902 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.590 -3.630 -12.906 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.352 -6.588 -12.858 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.391 -5.260 -12.380 1.00 1.63 H new ATOM 804 N ALA A 51 -3.341 -3.974 -10.434 1.00 1.23 N ATOM 805 CA ALA A 51 -2.996 -4.063 -9.016 1.00 1.13 C ATOM 806 C ALA A 51 -4.122 -3.507 -8.148 1.00 1.06 C ATOM 807 O ALA A 51 -4.843 -2.594 -8.551 1.00 1.05 O ATOM 808 CB ALA A 51 -1.720 -3.268 -8.733 1.00 1.03 C ATOM 0 H ALA A 51 -3.915 -3.169 -10.684 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.841 -5.115 -8.775 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.473 -3.342 -7.674 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.900 -3.673 -9.326 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.877 -2.222 -8.997 1.00 1.03 H new ATOM 814 N ASP A 52 -4.260 -4.068 -6.948 1.00 1.07 N ATOM 815 CA ASP A 52 -5.292 -3.625 -6.022 1.00 1.06 C ATOM 816 C ASP A 52 -4.714 -2.606 -5.033 1.00 0.96 C ATOM 817 O ASP A 52 -3.518 -2.628 -4.749 1.00 0.93 O ATOM 818 CB ASP A 52 -5.848 -4.818 -5.247 1.00 1.20 C ATOM 819 CG ASP A 52 -4.710 -5.556 -4.550 1.00 1.59 C ATOM 820 OD1 ASP A 52 -4.137 -6.439 -5.166 1.00 2.22 O ATOM 821 OD2 ASP A 52 -4.429 -5.225 -3.410 1.00 2.15 O ATOM 0 H ASP A 52 -3.673 -4.825 -6.599 1.00 1.07 H new ATOM 0 HA ASP A 52 -6.093 -3.158 -6.595 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -6.577 -4.478 -4.512 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -6.370 -5.493 -5.925 1.00 1.20 H new ATOM 826 N PRO A 53 -5.547 -1.698 -4.498 1.00 0.98 N ATOM 827 CA PRO A 53 -5.074 -0.677 -3.543 1.00 1.00 C ATOM 828 C PRO A 53 -4.937 -1.193 -2.106 1.00 1.09 C ATOM 829 O PRO A 53 -4.645 -0.423 -1.191 1.00 1.21 O ATOM 830 CB PRO A 53 -6.167 0.380 -3.633 1.00 1.10 C ATOM 831 CG PRO A 53 -7.429 -0.318 -4.128 1.00 1.13 C ATOM 832 CD PRO A 53 -6.997 -1.626 -4.799 1.00 1.07 C ATOM 0 HA PRO A 53 -4.072 -0.324 -3.787 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.338 0.840 -2.660 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -5.875 1.178 -4.316 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -8.107 -0.518 -3.298 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -7.966 0.316 -4.833 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.535 -2.483 -4.394 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -7.185 -1.609 -5.873 1.00 1.07 H new ATOM 840 N LYS A 54 -5.145 -2.495 -1.910 1.00 1.09 N ATOM 841 CA LYS A 54 -5.032 -3.073 -0.571 1.00 1.23 C ATOM 842 C LYS A 54 -3.802 -3.977 -0.459 1.00 1.25 C ATOM 843 O LYS A 54 -3.718 -4.816 0.439 1.00 1.42 O ATOM 844 CB LYS A 54 -6.281 -3.893 -0.236 1.00 1.34 C ATOM 845 CG LYS A 54 -7.453 -2.948 0.036 1.00 1.87 C ATOM 846 CD LYS A 54 -8.193 -2.663 -1.272 1.00 2.30 C ATOM 847 CE LYS A 54 -9.636 -2.255 -0.967 1.00 2.83 C ATOM 848 NZ LYS A 54 -10.534 -2.781 -2.033 1.00 3.39 N ATOM 0 H LYS A 54 -5.388 -3.159 -2.646 1.00 1.09 H new ATOM 0 HA LYS A 54 -4.931 -2.247 0.133 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -6.523 -4.561 -1.062 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -6.095 -4.519 0.636 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -8.133 -3.395 0.761 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -7.090 -2.017 0.471 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -7.688 -1.868 -1.821 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -8.181 -3.548 -1.908 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -9.939 -2.646 0.004 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -9.715 -1.169 -0.912 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -11.515 -2.505 -1.828 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -10.249 -2.388 -2.953 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -10.466 -3.818 -2.064 1.00 3.39 H new ATOM 862 N LYS A 55 -2.846 -3.804 -1.373 1.00 1.14 N ATOM 863 CA LYS A 55 -1.632 -4.616 -1.349 1.00 1.19 C ATOM 864 C LYS A 55 -0.481 -3.830 -0.725 1.00 1.18 C ATOM 865 O LYS A 55 -0.437 -2.603 -0.796 1.00 1.12 O ATOM 866 CB LYS A 55 -1.246 -5.043 -2.770 1.00 1.15 C ATOM 867 CG LYS A 55 -1.726 -6.474 -3.028 1.00 1.31 C ATOM 868 CD LYS A 55 -0.890 -7.450 -2.198 1.00 1.80 C ATOM 869 CE LYS A 55 -1.169 -8.883 -2.660 1.00 2.02 C ATOM 870 NZ LYS A 55 -2.633 -9.151 -2.589 1.00 2.31 N ATOM 0 H LYS A 55 -2.888 -3.119 -2.128 1.00 1.14 H new ATOM 0 HA LYS A 55 -1.828 -5.505 -0.749 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -1.690 -4.364 -3.497 1.00 1.15 H new ATOM 0 HB3 LYS A 55 -0.165 -4.983 -2.897 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -2.780 -6.568 -2.767 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -1.638 -6.713 -4.088 1.00 1.31 H new ATOM 0 HD2 LYS A 55 0.170 -7.221 -2.307 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -1.132 -7.344 -1.140 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -0.812 -9.024 -3.680 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -0.628 -9.591 -2.032 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -2.800 -10.177 -2.619 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 -3.014 -8.764 -1.702 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -3.108 -8.700 -3.397 1.00 2.31 H new ATOM 884 N LYS A 56 0.447 -4.555 -0.104 1.00 1.29 N ATOM 885 CA LYS A 56 1.593 -3.920 0.539 1.00 1.34 C ATOM 886 C LYS A 56 2.582 -3.396 -0.498 1.00 1.24 C ATOM 887 O LYS A 56 3.224 -2.367 -0.294 1.00 1.23 O ATOM 888 CB LYS A 56 2.311 -4.907 1.468 1.00 1.51 C ATOM 889 CG LYS A 56 2.772 -6.137 0.674 1.00 2.15 C ATOM 890 CD LYS A 56 2.568 -7.399 1.516 1.00 2.42 C ATOM 891 CE LYS A 56 2.442 -8.613 0.596 1.00 3.16 C ATOM 892 NZ LYS A 56 2.487 -9.860 1.411 1.00 3.69 N ATOM 0 H LYS A 56 0.428 -5.572 -0.033 1.00 1.29 H new ATOM 0 HA LYS A 56 1.216 -3.082 1.125 1.00 1.34 H new ATOM 0 HB2 LYS A 56 3.169 -4.422 1.933 1.00 1.51 H new ATOM 0 HB3 LYS A 56 1.643 -5.213 2.273 1.00 1.51 H new ATOM 0 HG2 LYS A 56 2.209 -6.214 -0.256 1.00 2.15 H new ATOM 0 HG3 LYS A 56 3.823 -6.034 0.403 1.00 2.15 H new ATOM 0 HD2 LYS A 56 3.407 -7.533 2.199 1.00 2.42 H new ATOM 0 HD3 LYS A 56 1.672 -7.299 2.128 1.00 2.42 H new ATOM 0 HE2 LYS A 56 1.507 -8.564 0.038 1.00 3.16 H new ATOM 0 HE3 LYS A 56 3.250 -8.614 -0.135 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 2.401 -10.687 0.786 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 3.390 -9.907 1.925 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 1.701 -9.858 2.092 1.00 3.69 H new ATOM 906 N TRP A 57 2.698 -4.110 -1.615 1.00 1.22 N ATOM 907 CA TRP A 57 3.613 -3.690 -2.666 1.00 1.16 C ATOM 908 C TRP A 57 2.948 -2.653 -3.568 1.00 1.02 C ATOM 909 O TRP A 57 3.616 -1.792 -4.141 1.00 0.98 O ATOM 910 CB TRP A 57 4.092 -4.886 -3.501 1.00 1.22 C ATOM 911 CG TRP A 57 2.934 -5.581 -4.144 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.212 -6.576 -3.580 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.366 -5.365 -5.469 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.235 -6.980 -4.470 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.289 -6.264 -5.649 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.677 -4.484 -6.520 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.546 -6.289 -6.829 1.00 1.26 C ATOM 918 CZ3 TRP A 57 1.932 -4.507 -7.710 1.00 1.11 C ATOM 919 CH2 TRP A 57 0.869 -5.408 -7.864 1.00 1.20 C ATOM 0 H TRP A 57 2.179 -4.966 -1.812 1.00 1.22 H new ATOM 0 HA TRP A 57 4.484 -3.240 -2.189 1.00 1.16 H new ATOM 0 HB2 TRP A 57 4.789 -4.545 -4.267 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.635 -5.586 -2.865 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.373 -6.988 -2.595 1.00 1.32 H new ATOM 0 HE1 TRP A 57 0.557 -7.717 -4.279 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.494 -3.786 -6.411 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 -0.273 -6.984 -6.942 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 2.179 -3.827 -8.511 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.300 -5.421 -8.782 1.00 1.20 H new ATOM 930 N VAL A 58 1.621 -2.726 -3.671 1.00 0.97 N ATOM 931 CA VAL A 58 0.885 -1.766 -4.486 1.00 0.87 C ATOM 932 C VAL A 58 0.861 -0.416 -3.775 1.00 0.89 C ATOM 933 O VAL A 58 1.098 0.626 -4.385 1.00 0.88 O ATOM 934 CB VAL A 58 -0.554 -2.247 -4.733 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.328 -1.198 -5.546 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.520 -3.565 -5.510 1.00 0.93 C ATOM 0 H VAL A 58 1.044 -3.428 -3.208 1.00 0.97 H new ATOM 0 HA VAL A 58 1.384 -1.670 -5.450 1.00 0.87 H new ATOM 0 HB VAL A 58 -1.051 -2.394 -3.774 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.346 -1.548 -5.716 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.355 -0.258 -4.995 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.833 -1.043 -6.505 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.539 -3.909 -5.687 1.00 0.93 H new ATOM 0 HG22 VAL A 58 -0.018 -3.411 -6.465 1.00 0.93 H new ATOM 0 HG23 VAL A 58 0.021 -4.314 -4.932 1.00 0.93 H new ATOM 946 N GLN A 59 0.579 -0.453 -2.474 1.00 0.99 N ATOM 947 CA GLN A 59 0.531 0.772 -1.678 1.00 1.08 C ATOM 948 C GLN A 59 1.885 1.464 -1.716 1.00 1.13 C ATOM 949 O GLN A 59 1.981 2.668 -1.952 1.00 1.21 O ATOM 950 CB GLN A 59 0.163 0.461 -0.226 1.00 1.22 C ATOM 951 CG GLN A 59 -1.341 0.199 -0.126 1.00 1.67 C ATOM 952 CD GLN A 59 -2.079 1.522 0.046 1.00 2.01 C ATOM 953 OE1 GLN A 59 -1.694 2.536 -0.537 1.00 2.67 O ATOM 954 NE2 GLN A 59 -3.128 1.575 0.822 1.00 2.31 N ATOM 0 H GLN A 59 0.382 -1.308 -1.953 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.231 1.427 -2.102 1.00 1.08 H new ATOM 0 HB2 GLN A 59 0.719 -0.410 0.123 1.00 1.22 H new ATOM 0 HB3 GLN A 59 0.441 1.296 0.418 1.00 1.22 H new ATOM 0 HG2 GLN A 59 -1.692 -0.311 -1.023 1.00 1.67 H new ATOM 0 HG3 GLN A 59 -1.551 -0.459 0.718 1.00 1.67 H new ATOM 0 HE21 GLN A 59 -3.448 0.736 1.305 1.00 2.31 H new ATOM 0 HE22 GLN A 59 -3.628 2.456 0.945 1.00 2.31 H new ATOM 963 N ASP A 60 2.933 0.678 -1.506 1.00 1.13 N ATOM 964 CA ASP A 60 4.285 1.218 -1.550 1.00 1.20 C ATOM 965 C ASP A 60 4.593 1.689 -2.969 1.00 1.12 C ATOM 966 O ASP A 60 5.311 2.668 -3.176 1.00 1.20 O ATOM 967 CB ASP A 60 5.304 0.152 -1.132 1.00 1.26 C ATOM 968 CG ASP A 60 6.391 0.787 -0.271 1.00 1.41 C ATOM 969 OD1 ASP A 60 6.067 1.255 0.807 1.00 1.75 O ATOM 970 OD2 ASP A 60 7.532 0.795 -0.704 1.00 1.87 O ATOM 0 H ASP A 60 2.875 -0.321 -1.306 1.00 1.13 H new ATOM 0 HA ASP A 60 4.353 2.056 -0.857 1.00 1.20 H new ATOM 0 HB2 ASP A 60 4.806 -0.643 -0.577 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.748 -0.306 -2.016 1.00 1.26 H new ATOM 975 N SER A 61 4.026 0.977 -3.944 1.00 1.01 N ATOM 976 CA SER A 61 4.226 1.320 -5.346 1.00 0.96 C ATOM 977 C SER A 61 3.606 2.678 -5.652 1.00 0.98 C ATOM 978 O SER A 61 4.276 3.581 -6.154 1.00 1.05 O ATOM 979 CB SER A 61 3.589 0.265 -6.251 1.00 0.90 C ATOM 980 OG SER A 61 4.537 -0.761 -6.515 1.00 0.96 O ATOM 0 H SER A 61 3.429 0.165 -3.787 1.00 1.01 H new ATOM 0 HA SER A 61 5.299 1.358 -5.535 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.705 -0.155 -5.772 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.260 0.721 -7.185 1.00 0.90 H new ATOM 0 HG SER A 61 4.504 -1.429 -5.799 1.00 0.96 H new ATOM 986 N MET A 62 2.319 2.816 -5.341 1.00 0.97 N ATOM 987 CA MET A 62 1.624 4.078 -5.590 1.00 1.03 C ATOM 988 C MET A 62 2.268 5.206 -4.791 1.00 1.17 C ATOM 989 O MET A 62 2.404 6.327 -5.279 1.00 1.25 O ATOM 990 CB MET A 62 0.140 3.974 -5.221 1.00 1.03 C ATOM 991 CG MET A 62 -0.008 3.567 -3.753 1.00 1.58 C ATOM 992 SD MET A 62 -1.765 3.428 -3.341 1.00 1.92 S ATOM 993 CE MET A 62 -2.114 1.955 -4.332 1.00 1.85 C ATOM 0 H MET A 62 1.744 2.084 -4.923 1.00 0.97 H new ATOM 0 HA MET A 62 1.704 4.296 -6.655 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.354 4.930 -5.393 1.00 1.03 H new ATOM 0 HB3 MET A 62 -0.352 3.242 -5.861 1.00 1.03 H new ATOM 0 HG2 MET A 62 0.495 2.616 -3.575 1.00 1.58 H new ATOM 0 HG3 MET A 62 0.470 4.305 -3.110 1.00 1.58 H new ATOM 0 HE1 MET A 62 -2.878 2.188 -5.073 1.00 1.85 H new ATOM 0 HE2 MET A 62 -1.204 1.633 -4.838 1.00 1.85 H new ATOM 0 HE3 MET A 62 -2.471 1.156 -3.682 1.00 1.85 H new ATOM 1003 N LYS A 63 2.674 4.897 -3.562 1.00 1.24 N ATOM 1004 CA LYS A 63 3.314 5.896 -2.712 1.00 1.40 C ATOM 1005 C LYS A 63 4.661 6.287 -3.306 1.00 1.44 C ATOM 1006 O LYS A 63 5.065 7.449 -3.264 1.00 1.58 O ATOM 1007 CB LYS A 63 3.526 5.349 -1.299 1.00 1.47 C ATOM 1008 CG LYS A 63 2.306 5.677 -0.437 1.00 1.72 C ATOM 1009 CD LYS A 63 2.749 5.889 1.013 1.00 1.92 C ATOM 1010 CE LYS A 63 3.550 7.188 1.118 1.00 2.24 C ATOM 1011 NZ LYS A 63 3.607 7.623 2.542 1.00 2.73 N ATOM 0 H LYS A 63 2.573 3.975 -3.137 1.00 1.24 H new ATOM 0 HA LYS A 63 2.664 6.769 -2.658 1.00 1.40 H new ATOM 0 HB2 LYS A 63 3.680 4.271 -1.334 1.00 1.47 H new ATOM 0 HB3 LYS A 63 4.423 5.785 -0.859 1.00 1.47 H new ATOM 0 HG2 LYS A 63 1.812 6.573 -0.813 1.00 1.72 H new ATOM 0 HG3 LYS A 63 1.580 4.866 -0.492 1.00 1.72 H new ATOM 0 HD2 LYS A 63 1.879 5.932 1.668 1.00 1.92 H new ATOM 0 HD3 LYS A 63 3.356 5.047 1.346 1.00 1.92 H new ATOM 0 HE2 LYS A 63 4.558 7.038 0.732 1.00 2.24 H new ATOM 0 HE3 LYS A 63 3.087 7.964 0.508 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 4.152 8.506 2.614 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 2.642 7.782 2.895 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 4.067 6.885 3.112 1.00 2.73 H new ATOM 1025 N TYR A 64 5.342 5.296 -3.871 1.00 1.34 N ATOM 1026 CA TYR A 64 6.641 5.525 -4.493 1.00 1.39 C ATOM 1027 C TYR A 64 6.483 6.480 -5.674 1.00 1.43 C ATOM 1028 O TYR A 64 7.144 7.515 -5.750 1.00 1.56 O ATOM 1029 CB TYR A 64 7.231 4.181 -4.963 1.00 1.30 C ATOM 1030 CG TYR A 64 8.502 4.388 -5.761 1.00 1.35 C ATOM 1031 CD1 TYR A 64 9.598 5.043 -5.189 1.00 1.54 C ATOM 1032 CD2 TYR A 64 8.573 3.920 -7.078 1.00 1.43 C ATOM 1033 CE1 TYR A 64 10.768 5.229 -5.936 1.00 1.59 C ATOM 1034 CE2 TYR A 64 9.740 4.105 -7.825 1.00 1.50 C ATOM 1035 CZ TYR A 64 10.839 4.760 -7.254 1.00 1.48 C ATOM 1036 OH TYR A 64 11.992 4.942 -7.991 1.00 1.57 O ATOM 0 H TYR A 64 5.018 4.330 -3.911 1.00 1.34 H new ATOM 0 HA TYR A 64 7.321 5.974 -3.768 1.00 1.39 H new ATOM 0 HB2 TYR A 64 7.440 3.551 -4.099 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.498 3.653 -5.573 1.00 1.30 H new ATOM 0 HD1 TYR A 64 9.542 5.405 -4.173 1.00 1.54 H new ATOM 0 HD2 TYR A 64 7.725 3.415 -7.518 1.00 1.43 H new ATOM 0 HE1 TYR A 64 11.615 5.734 -5.496 1.00 1.59 H new ATOM 0 HE2 TYR A 64 9.794 3.743 -8.841 1.00 1.50 H new ATOM 0 HH TYR A 64 11.874 4.556 -8.884 1.00 1.57 H new ATOM 1046 N LEU A 65 5.595 6.116 -6.588 1.00 1.34 N ATOM 1047 CA LEU A 65 5.345 6.942 -7.760 1.00 1.41 C ATOM 1048 C LEU A 65 4.738 8.268 -7.336 1.00 1.53 C ATOM 1049 O LEU A 65 5.093 9.329 -7.850 1.00 1.67 O ATOM 1050 CB LEU A 65 4.398 6.226 -8.719 1.00 1.32 C ATOM 1051 CG LEU A 65 5.151 5.077 -9.391 1.00 1.27 C ATOM 1052 CD1 LEU A 65 4.177 4.223 -10.200 1.00 1.21 C ATOM 1053 CD2 LEU A 65 6.218 5.656 -10.319 1.00 1.41 C ATOM 0 H LEU A 65 5.040 5.262 -6.542 1.00 1.34 H new ATOM 0 HA LEU A 65 6.292 7.124 -8.269 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.532 5.844 -8.179 1.00 1.32 H new ATOM 0 HB3 LEU A 65 4.024 6.922 -9.470 1.00 1.32 H new ATOM 0 HG LEU A 65 5.622 4.454 -8.630 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.719 3.406 -10.677 1.00 1.21 H new ATOM 0 HD12 LEU A 65 3.414 3.815 -9.537 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.702 4.838 -10.964 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.760 4.843 -10.802 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.742 6.277 -11.078 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.914 6.262 -9.739 1.00 1.41 H new ATOM 1065 N ASP A 66 3.830 8.194 -6.372 1.00 1.50 N ATOM 1066 CA ASP A 66 3.180 9.396 -5.852 1.00 1.63 C ATOM 1067 C ASP A 66 4.224 10.343 -5.263 1.00 1.79 C ATOM 1068 O ASP A 66 4.044 11.561 -5.261 1.00 1.95 O ATOM 1069 CB ASP A 66 2.164 9.040 -4.765 1.00 1.59 C ATOM 1070 CG ASP A 66 0.860 8.587 -5.414 1.00 1.51 C ATOM 1071 OD1 ASP A 66 0.508 9.146 -6.440 1.00 1.88 O ATOM 1072 OD2 ASP A 66 0.234 7.691 -4.875 1.00 1.79 O ATOM 0 H ASP A 66 3.527 7.324 -5.935 1.00 1.50 H new ATOM 0 HA ASP A 66 2.662 9.882 -6.679 1.00 1.63 H new ATOM 0 HB2 ASP A 66 2.559 8.249 -4.128 1.00 1.59 H new ATOM 0 HB3 ASP A 66 1.983 9.904 -4.125 1.00 1.59 H new ATOM 1077 N GLN A 67 5.325 9.769 -4.767 1.00 1.77 N ATOM 1078 CA GLN A 67 6.400 10.572 -4.183 1.00 1.93 C ATOM 1079 C GLN A 67 6.903 11.602 -5.190 1.00 1.94 C ATOM 1080 O GLN A 67 7.246 12.728 -4.831 1.00 1.94 O ATOM 1081 CB GLN A 67 7.567 9.679 -3.759 1.00 1.99 C ATOM 1082 CG GLN A 67 8.290 10.312 -2.567 1.00 2.39 C ATOM 1083 CD GLN A 67 7.740 9.731 -1.269 1.00 2.65 C ATOM 1084 OE1 GLN A 67 6.538 9.799 -1.010 1.00 3.11 O ATOM 1085 NE2 GLN A 67 8.556 9.156 -0.428 1.00 3.00 N ATOM 0 H GLN A 67 5.493 8.763 -4.759 1.00 1.77 H new ATOM 0 HA GLN A 67 5.999 11.084 -3.308 1.00 1.93 H new ATOM 0 HB2 GLN A 67 7.201 8.688 -3.491 1.00 1.99 H new ATOM 0 HB3 GLN A 67 8.260 9.549 -4.590 1.00 1.99 H new ATOM 0 HG2 GLN A 67 9.361 10.124 -2.637 1.00 2.39 H new ATOM 0 HG3 GLN A 67 8.155 11.394 -2.579 1.00 2.39 H new ATOM 0 HE21 GLN A 67 9.552 9.099 -0.642 1.00 3.00 H new ATOM 0 HE22 GLN A 67 8.198 8.764 0.443 1.00 3.00 H new