USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 438 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 34 GLN :FLIP amide:sc= 0.531 F(o=-3.4,f=1) USER MOD Set 1.2: A 44 GLN :FLIP amide:sc= 0.493 F(o=-2.3,f=1) USER MOD Set 2.1: A 38 CYS SG : rot 171:sc= -3.25! USER MOD Set 2.2: A 41 CYS SG : rot -130:sc= -8.41! USER MOD Set 2.3: A 59 CYS SG : rot 180:sc= -7.56! USER MOD Set 2.4: A 61 HIS : no HD1:sc= -2.09 K(o=-21,f=-22!) USER MOD Set 3.1: A 26 SER OG : rot -36:sc= 0.0501 USER MOD Set 3.2: A 31 TYR OH : rot 20:sc= -0.936! USER MOD Set 4.1: A 9 THR OG1 : rot -80:sc= 1.04 USER MOD Set 4.2: A 14 LYS NZ :NH3+ 140:sc= 0.782 (180deg=-1.42!) USER MOD Set 5.1: A 10 CYS SG : rot -178:sc= 1.08 USER MOD Set 5.2: A 13 CYS SG : rot -120:sc= -2.79! USER MOD Set 5.3: A 32 HIS : no HD1:sc= -3.8! C(o=-10!,f=-15!) USER MOD Set 5.4: A 35 CYS SG : rot 152:sc= -4.61! USER MOD Single : A 22 LYS NZ :NH3+ 177:sc= -0.592 (180deg=-0.645) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.562 F(o=-2.5,f=-0.56) USER MOD Single : A 27 ASN : amide:sc= -4.52! C(o=-4.5!,f=-4.5!) USER MOD Single : A 40 GLN : amide:sc= 0.771 K(o=0.77,f=-0.93) USER MOD Single : A 43 GLN :FLIP amide:sc= -0.279 F(o=-1.7,f=-0.28) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -171:sc= -16.1! (180deg=-16.6!) USER MOD Single : A 58 TYR OH : rot 30:sc= 0 USER MOD Single : A 64 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 92 N ALA A 8 3.370 -14.152 -7.945 1.00 0.00 N ATOM 93 CA ALA A 8 3.438 -12.687 -7.668 1.00 0.00 C ATOM 94 C ALA A 8 2.162 -12.014 -8.181 1.00 0.00 C ATOM 95 O ALA A 8 1.738 -12.241 -9.299 1.00 0.00 O ATOM 96 CB ALA A 8 4.655 -12.088 -8.380 1.00 0.00 C ATOM 0 HA ALA A 8 3.530 -12.522 -6.594 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.705 -11.018 -8.178 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.563 -12.569 -8.016 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.565 -12.250 -9.454 1.00 0.00 H new ATOM 102 N THR A 9 1.547 -11.190 -7.371 1.00 0.00 N ATOM 103 CA THR A 9 0.297 -10.500 -7.807 1.00 0.00 C ATOM 104 C THR A 9 0.451 -8.988 -7.619 1.00 0.00 C ATOM 105 O THR A 9 1.291 -8.527 -6.870 1.00 0.00 O ATOM 106 CB THR A 9 -0.884 -11.002 -6.969 1.00 0.00 C ATOM 107 OG1 THR A 9 -0.706 -10.611 -5.614 1.00 0.00 O ATOM 108 CG2 THR A 9 -0.967 -12.528 -7.053 1.00 0.00 C ATOM 0 H THR A 9 1.858 -10.966 -6.426 1.00 0.00 H new ATOM 0 HA THR A 9 0.114 -10.716 -8.860 1.00 0.00 H new ATOM 0 HB THR A 9 -1.807 -10.569 -7.355 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.081 -11.226 -5.175 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.808 -12.880 -6.456 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.108 -12.828 -8.091 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.044 -12.964 -6.672 1.00 0.00 H new ATOM 116 N CYS A 10 -0.354 -8.217 -8.303 1.00 0.00 N ATOM 117 CA CYS A 10 -0.264 -6.728 -8.189 1.00 0.00 C ATOM 118 C CYS A 10 -0.539 -6.279 -6.752 1.00 0.00 C ATOM 119 O CYS A 10 -1.361 -6.835 -6.055 1.00 0.00 O ATOM 120 CB CYS A 10 -1.272 -6.090 -9.142 1.00 0.00 C ATOM 121 SG CYS A 10 -1.164 -4.288 -9.051 1.00 0.00 S ATOM 0 H CYS A 10 -1.075 -8.556 -8.940 1.00 0.00 H new ATOM 0 HA CYS A 10 0.744 -6.410 -8.456 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.079 -6.422 -10.162 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.281 -6.414 -8.886 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.051 -3.760 -9.841 1.00 0.00 H new ATOM 126 N GLU A 11 0.163 -5.274 -6.312 1.00 0.00 N ATOM 127 CA GLU A 11 -0.016 -4.767 -4.926 1.00 0.00 C ATOM 128 C GLU A 11 -1.340 -4.003 -4.801 1.00 0.00 C ATOM 129 O GLU A 11 -1.840 -3.792 -3.713 1.00 0.00 O ATOM 130 CB GLU A 11 1.144 -3.818 -4.614 1.00 0.00 C ATOM 131 CG GLU A 11 1.047 -3.322 -3.169 1.00 0.00 C ATOM 132 CD GLU A 11 1.204 -4.504 -2.208 1.00 0.00 C ATOM 133 OE1 GLU A 11 2.312 -5.000 -2.088 1.00 0.00 O ATOM 134 OE2 GLU A 11 0.214 -4.894 -1.612 1.00 0.00 O ATOM 0 H GLU A 11 0.863 -4.776 -6.862 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.032 -5.605 -4.229 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.094 -4.330 -4.767 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.125 -2.971 -5.299 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.821 -2.579 -2.976 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.087 -2.833 -3.006 1.00 0.00 H new ATOM 141 N ARG A 12 -1.896 -3.566 -5.899 1.00 0.00 N ATOM 142 CA ARG A 12 -3.169 -2.788 -5.834 1.00 0.00 C ATOM 143 C ARG A 12 -4.336 -3.626 -6.358 1.00 0.00 C ATOM 144 O ARG A 12 -5.418 -3.607 -5.803 1.00 0.00 O ATOM 145 CB ARG A 12 -3.045 -1.512 -6.686 1.00 0.00 C ATOM 146 CG ARG A 12 -1.573 -1.229 -7.034 1.00 0.00 C ATOM 147 CD ARG A 12 -1.262 0.251 -6.808 1.00 0.00 C ATOM 148 NE ARG A 12 -0.111 0.395 -5.857 1.00 0.00 N ATOM 149 CZ ARG A 12 -0.049 -0.293 -4.743 1.00 0.00 C ATOM 150 NH1 ARG A 12 -1.055 -1.029 -4.358 1.00 0.00 N ATOM 151 NH2 ARG A 12 1.013 -0.208 -3.990 1.00 0.00 N ATOM 0 H ARG A 12 -1.525 -3.713 -6.838 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.357 -2.522 -4.794 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.625 -1.623 -7.602 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.465 -0.665 -6.144 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.919 -1.846 -6.417 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.377 -1.497 -8.072 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.022 0.729 -7.757 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.140 0.759 -6.408 1.00 0.00 H new ATOM 0 HE ARG A 12 0.642 1.045 -6.083 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.901 -1.073 -4.926 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.995 -1.560 -3.489 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.790 0.392 -4.269 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.067 -0.741 -3.122 1.00 0.00 H new ATOM 165 N CYS A 13 -4.134 -4.340 -7.430 1.00 0.00 N ATOM 166 CA CYS A 13 -5.241 -5.159 -8.004 1.00 0.00 C ATOM 167 C CYS A 13 -5.020 -6.644 -7.692 1.00 0.00 C ATOM 168 O CYS A 13 -5.904 -7.458 -7.876 1.00 0.00 O ATOM 169 CB CYS A 13 -5.278 -4.946 -9.518 1.00 0.00 C ATOM 170 SG CYS A 13 -4.301 -6.229 -10.333 1.00 0.00 S ATOM 0 H CYS A 13 -3.249 -4.393 -7.935 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.189 -4.851 -7.562 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.307 -4.977 -9.875 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.883 -3.961 -9.767 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.340 -5.677 -11.012 1.00 0.00 H new ATOM 175 N LYS A 14 -3.849 -7.000 -7.228 1.00 0.00 N ATOM 176 CA LYS A 14 -3.562 -8.432 -6.906 1.00 0.00 C ATOM 177 C LYS A 14 -3.779 -9.294 -8.150 1.00 0.00 C ATOM 178 O LYS A 14 -4.328 -10.377 -8.082 1.00 0.00 O ATOM 179 CB LYS A 14 -4.482 -8.906 -5.771 1.00 0.00 C ATOM 180 CG LYS A 14 -4.194 -8.100 -4.499 1.00 0.00 C ATOM 181 CD LYS A 14 -2.917 -8.621 -3.827 1.00 0.00 C ATOM 182 CE LYS A 14 -3.206 -9.950 -3.119 1.00 0.00 C ATOM 183 NZ LYS A 14 -2.703 -11.080 -3.951 1.00 0.00 N ATOM 0 H LYS A 14 -3.075 -6.358 -7.057 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.525 -8.527 -6.584 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.526 -8.784 -6.061 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.325 -9.968 -5.583 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.081 -7.044 -4.745 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.035 -8.178 -3.810 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.133 -8.759 -4.572 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.549 -7.889 -3.109 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.726 -9.964 -2.140 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.277 -10.058 -2.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.269 -11.797 -3.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.495 -11.506 -4.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.994 -10.726 -4.625 1.00 0.00 H new ATOM 197 N GLY A 15 -3.334 -8.826 -9.287 1.00 0.00 N ATOM 198 CA GLY A 15 -3.496 -9.617 -10.538 1.00 0.00 C ATOM 199 C GLY A 15 -2.222 -10.425 -10.772 1.00 0.00 C ATOM 200 O GLY A 15 -1.139 -9.877 -10.854 1.00 0.00 O ATOM 0 H GLY A 15 -2.865 -7.928 -9.401 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.356 -10.282 -10.456 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.684 -8.954 -11.383 1.00 0.00 H new ATOM 204 N GLY A 16 -2.341 -11.723 -10.869 1.00 0.00 N ATOM 205 CA GLY A 16 -1.135 -12.573 -11.087 1.00 0.00 C ATOM 206 C GLY A 16 -0.404 -12.116 -12.350 1.00 0.00 C ATOM 207 O GLY A 16 -0.824 -12.395 -13.457 1.00 0.00 O ATOM 0 H GLY A 16 -3.223 -12.231 -10.806 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.470 -12.506 -10.226 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.428 -13.619 -11.183 1.00 0.00 H new ATOM 211 N PHE A 17 0.688 -11.414 -12.189 1.00 0.00 N ATOM 212 CA PHE A 17 1.460 -10.929 -13.373 1.00 0.00 C ATOM 213 C PHE A 17 2.854 -11.568 -13.386 1.00 0.00 C ATOM 214 O PHE A 17 3.135 -12.480 -12.632 1.00 0.00 O ATOM 215 CB PHE A 17 1.584 -9.395 -13.332 1.00 0.00 C ATOM 216 CG PHE A 17 1.913 -8.890 -11.935 1.00 0.00 C ATOM 217 CD1 PHE A 17 2.497 -9.734 -10.975 1.00 0.00 C ATOM 218 CD2 PHE A 17 1.646 -7.552 -11.609 1.00 0.00 C ATOM 219 CE1 PHE A 17 2.804 -9.240 -9.706 1.00 0.00 C ATOM 220 CE2 PHE A 17 1.959 -7.064 -10.340 1.00 0.00 C ATOM 221 CZ PHE A 17 2.537 -7.908 -9.390 1.00 0.00 C ATOM 0 H PHE A 17 1.080 -11.154 -11.284 1.00 0.00 H new ATOM 0 HA PHE A 17 0.930 -11.215 -14.281 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.361 -9.075 -14.026 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.650 -8.946 -13.670 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.708 -10.765 -11.219 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.197 -6.898 -12.342 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.249 -9.890 -8.968 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.754 -6.033 -10.093 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.778 -7.529 -8.408 1.00 0.00 H new ATOM 231 N ALA A 18 3.725 -11.098 -14.243 1.00 0.00 N ATOM 232 CA ALA A 18 5.101 -11.677 -14.311 1.00 0.00 C ATOM 233 C ALA A 18 5.955 -10.904 -15.332 1.00 0.00 C ATOM 234 O ALA A 18 7.012 -10.413 -14.988 1.00 0.00 O ATOM 235 CB ALA A 18 5.024 -13.157 -14.711 1.00 0.00 C ATOM 0 H ALA A 18 3.543 -10.338 -14.899 1.00 0.00 H new ATOM 0 HA ALA A 18 5.566 -11.594 -13.329 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.030 -13.574 -14.759 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.440 -13.704 -13.971 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.548 -13.246 -15.687 1.00 0.00 H new ATOM 241 N PRO A 19 5.481 -10.817 -16.560 1.00 0.00 N ATOM 242 CA PRO A 19 6.212 -10.103 -17.630 1.00 0.00 C ATOM 243 C PRO A 19 6.446 -8.638 -17.242 1.00 0.00 C ATOM 244 O PRO A 19 5.752 -8.089 -16.410 1.00 0.00 O ATOM 245 CB PRO A 19 5.304 -10.200 -18.864 1.00 0.00 C ATOM 246 CG PRO A 19 4.060 -11.034 -18.469 1.00 0.00 C ATOM 247 CD PRO A 19 4.197 -11.412 -16.986 1.00 0.00 C ATOM 0 HA PRO A 19 7.196 -10.535 -17.812 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.007 -9.206 -19.200 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.833 -10.671 -19.692 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.148 -10.460 -18.634 1.00 0.00 H new ATOM 0 HG3 PRO A 19 3.989 -11.930 -19.086 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.366 -11.020 -16.400 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.199 -12.494 -16.852 1.00 0.00 H new ATOM 255 N ALA A 20 7.421 -8.007 -17.842 1.00 0.00 N ATOM 256 CA ALA A 20 7.714 -6.578 -17.516 1.00 0.00 C ATOM 257 C ALA A 20 6.523 -5.698 -17.909 1.00 0.00 C ATOM 258 O ALA A 20 6.370 -4.595 -17.421 1.00 0.00 O ATOM 259 CB ALA A 20 8.956 -6.127 -18.288 1.00 0.00 C ATOM 0 H ALA A 20 8.030 -8.421 -18.547 1.00 0.00 H new ATOM 0 HA ALA A 20 7.891 -6.483 -16.445 1.00 0.00 H new ATOM 0 HB1 ALA A 20 9.172 -5.085 -18.052 1.00 0.00 H new ATOM 0 HB2 ALA A 20 9.806 -6.747 -18.004 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.775 -6.227 -19.358 1.00 0.00 H new ATOM 265 N GLU A 21 5.678 -6.178 -18.782 1.00 0.00 N ATOM 266 CA GLU A 21 4.497 -5.374 -19.205 1.00 0.00 C ATOM 267 C GLU A 21 3.419 -5.476 -18.129 1.00 0.00 C ATOM 268 O GLU A 21 2.707 -4.529 -17.856 1.00 0.00 O ATOM 269 CB GLU A 21 3.946 -5.919 -20.528 1.00 0.00 C ATOM 270 CG GLU A 21 5.099 -6.183 -21.503 1.00 0.00 C ATOM 271 CD GLU A 21 5.570 -7.635 -21.365 1.00 0.00 C ATOM 272 OE1 GLU A 21 4.875 -8.512 -21.851 1.00 0.00 O ATOM 273 OE2 GLU A 21 6.616 -7.844 -20.772 1.00 0.00 O ATOM 0 H GLU A 21 5.756 -7.095 -19.221 1.00 0.00 H new ATOM 0 HA GLU A 21 4.792 -4.334 -19.341 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.391 -6.840 -20.349 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.247 -5.205 -20.963 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.774 -5.992 -22.526 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.925 -5.502 -21.298 1.00 0.00 H new ATOM 280 N LYS A 22 3.298 -6.623 -17.516 1.00 0.00 N ATOM 281 CA LYS A 22 2.272 -6.802 -16.455 1.00 0.00 C ATOM 282 C LYS A 22 2.900 -6.510 -15.091 1.00 0.00 C ATOM 283 O LYS A 22 2.318 -5.842 -14.259 1.00 0.00 O ATOM 284 CB LYS A 22 1.750 -8.242 -16.484 1.00 0.00 C ATOM 285 CG LYS A 22 1.170 -8.550 -17.868 1.00 0.00 C ATOM 286 CD LYS A 22 0.496 -9.926 -17.847 1.00 0.00 C ATOM 287 CE LYS A 22 -0.005 -10.275 -19.252 1.00 0.00 C ATOM 288 NZ LYS A 22 1.152 -10.654 -20.113 1.00 0.00 N ATOM 0 H LYS A 22 3.870 -7.446 -17.707 1.00 0.00 H new ATOM 0 HA LYS A 22 1.443 -6.116 -16.629 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.558 -8.937 -16.254 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.985 -8.378 -15.719 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.447 -7.784 -18.150 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.961 -8.533 -18.617 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.202 -10.682 -17.503 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.336 -9.924 -17.143 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.719 -11.097 -19.201 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.530 -9.423 -19.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.807 -10.940 -21.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.792 -9.840 -20.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.665 -11.447 -19.676 1.00 0.00 H new ATOM 302 N ILE A 23 4.086 -7.006 -14.856 1.00 0.00 N ATOM 303 CA ILE A 23 4.756 -6.758 -13.549 1.00 0.00 C ATOM 304 C ILE A 23 5.490 -5.411 -13.599 1.00 0.00 C ATOM 305 O ILE A 23 6.243 -5.132 -14.511 1.00 0.00 O ATOM 306 CB ILE A 23 5.743 -7.908 -13.256 1.00 0.00 C ATOM 307 CG1 ILE A 23 5.561 -8.387 -11.809 1.00 0.00 C ATOM 308 CG2 ILE A 23 7.195 -7.457 -13.459 1.00 0.00 C ATOM 309 CD1 ILE A 23 5.676 -7.204 -10.841 1.00 0.00 C ATOM 0 H ILE A 23 4.619 -7.573 -15.515 1.00 0.00 H new ATOM 0 HA ILE A 23 4.015 -6.720 -12.750 1.00 0.00 H new ATOM 0 HB ILE A 23 5.532 -8.721 -13.950 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.588 -8.865 -11.696 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.315 -9.137 -11.569 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.867 -8.288 -13.245 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.335 -7.133 -14.490 1.00 0.00 H new ATOM 0 HG23 ILE A 23 7.416 -6.629 -12.786 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.545 -7.557 -9.818 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.659 -6.744 -10.943 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.906 -6.468 -11.072 1.00 0.00 H new ATOM 321 N VAL A 24 5.269 -4.579 -12.617 1.00 0.00 N ATOM 322 CA VAL A 24 5.943 -3.248 -12.577 1.00 0.00 C ATOM 323 C VAL A 24 6.225 -2.899 -11.117 1.00 0.00 C ATOM 324 O VAL A 24 5.359 -2.433 -10.409 1.00 0.00 O ATOM 325 CB VAL A 24 5.029 -2.174 -13.184 1.00 0.00 C ATOM 326 CG1 VAL A 24 5.861 -0.943 -13.553 1.00 0.00 C ATOM 327 CG2 VAL A 24 4.345 -2.717 -14.444 1.00 0.00 C ATOM 0 H VAL A 24 4.644 -4.766 -11.833 1.00 0.00 H new ATOM 0 HA VAL A 24 6.869 -3.287 -13.150 1.00 0.00 H new ATOM 0 HB VAL A 24 4.269 -1.900 -12.452 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.212 -0.181 -13.984 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.341 -0.547 -12.658 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.623 -1.224 -14.280 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.699 -1.948 -14.867 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.102 -2.998 -15.176 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.747 -3.591 -14.186 1.00 0.00 H new ATOM 337 N ASN A 25 7.424 -3.129 -10.657 1.00 0.00 N ATOM 338 CA ASN A 25 7.746 -2.817 -9.236 1.00 0.00 C ATOM 339 C ASN A 25 8.080 -1.334 -9.096 1.00 0.00 C ATOM 340 O ASN A 25 8.560 -0.703 -10.018 1.00 0.00 O ATOM 341 CB ASN A 25 8.934 -3.673 -8.778 1.00 0.00 C ATOM 342 CG ASN A 25 9.741 -2.930 -7.710 1.00 0.00 C ATOM 343 OD1 ASN A 25 9.249 -2.802 -6.508 1.00 0.00 O flip ATOM 344 ND2 ASN A 25 10.829 -2.458 -7.971 1.00 0.00 N flip ATOM 0 H ASN A 25 8.193 -3.519 -11.202 1.00 0.00 H new ATOM 0 HA ASN A 25 6.883 -3.044 -8.610 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.575 -4.622 -8.379 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.573 -3.907 -9.630 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.216 -2.557 -8.910 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.356 -1.963 -7.252 1.00 0.00 H new ATOM 351 N SER A 26 7.829 -0.778 -7.943 1.00 0.00 N ATOM 352 CA SER A 26 8.126 0.661 -7.722 1.00 0.00 C ATOM 353 C SER A 26 8.214 0.926 -6.215 1.00 0.00 C ATOM 354 O SER A 26 7.308 0.613 -5.464 1.00 0.00 O ATOM 355 CB SER A 26 7.017 1.506 -8.360 1.00 0.00 C ATOM 356 OG SER A 26 6.038 1.836 -7.385 1.00 0.00 O ATOM 0 H SER A 26 7.428 -1.264 -7.141 1.00 0.00 H new ATOM 0 HA SER A 26 9.077 0.930 -8.182 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.440 2.416 -8.785 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.555 0.956 -9.180 1.00 0.00 H new ATOM 0 HG SER A 26 5.926 1.084 -6.766 1.00 0.00 H new ATOM 362 N ASN A 27 9.311 1.483 -5.769 1.00 0.00 N ATOM 363 CA ASN A 27 9.489 1.764 -4.311 1.00 0.00 C ATOM 364 C ASN A 27 9.546 0.445 -3.524 1.00 0.00 C ATOM 365 O ASN A 27 9.675 0.446 -2.315 1.00 0.00 O ATOM 366 CB ASN A 27 8.330 2.626 -3.797 1.00 0.00 C ATOM 367 CG ASN A 27 8.889 3.929 -3.219 1.00 0.00 C ATOM 368 OD1 ASN A 27 9.269 3.981 -2.067 1.00 0.00 O ATOM 369 ND2 ASN A 27 8.962 4.988 -3.977 1.00 0.00 N ATOM 0 H ASN A 27 10.098 1.758 -6.357 1.00 0.00 H new ATOM 0 HA ASN A 27 10.425 2.304 -4.168 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.635 2.843 -4.608 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.770 2.086 -3.033 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.338 5.859 -3.602 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.643 4.945 -4.945 1.00 0.00 H new ATOM 376 N GLY A 28 9.463 -0.676 -4.200 1.00 0.00 N ATOM 377 CA GLY A 28 9.525 -1.992 -3.489 1.00 0.00 C ATOM 378 C GLY A 28 8.231 -2.784 -3.716 1.00 0.00 C ATOM 379 O GLY A 28 8.231 -3.999 -3.702 1.00 0.00 O ATOM 0 H GLY A 28 9.355 -0.736 -5.212 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.378 -2.567 -3.848 1.00 0.00 H new ATOM 0 HA3 GLY A 28 9.677 -1.829 -2.422 1.00 0.00 H new ATOM 383 N GLU A 29 7.130 -2.109 -3.916 1.00 0.00 N ATOM 384 CA GLU A 29 5.834 -2.826 -4.133 1.00 0.00 C ATOM 385 C GLU A 29 5.710 -3.259 -5.598 1.00 0.00 C ATOM 386 O GLU A 29 6.530 -2.914 -6.426 1.00 0.00 O ATOM 387 CB GLU A 29 4.679 -1.885 -3.787 1.00 0.00 C ATOM 388 CG GLU A 29 4.314 -2.025 -2.308 1.00 0.00 C ATOM 389 CD GLU A 29 3.653 -0.731 -1.822 1.00 0.00 C ATOM 390 OE1 GLU A 29 4.339 0.277 -1.763 1.00 0.00 O ATOM 391 OE2 GLU A 29 2.471 -0.767 -1.519 1.00 0.00 O ATOM 0 H GLU A 29 7.070 -1.091 -3.939 1.00 0.00 H new ATOM 0 HA GLU A 29 5.802 -3.710 -3.496 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.961 -0.855 -4.004 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.813 -2.116 -4.407 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.637 -2.867 -2.167 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.208 -2.233 -1.720 1.00 0.00 H new ATOM 398 N LEU A 30 4.682 -4.006 -5.918 1.00 0.00 N ATOM 399 CA LEU A 30 4.481 -4.463 -7.326 1.00 0.00 C ATOM 400 C LEU A 30 3.227 -3.792 -7.886 1.00 0.00 C ATOM 401 O LEU A 30 2.200 -3.737 -7.241 1.00 0.00 O ATOM 402 CB LEU A 30 4.289 -5.983 -7.368 1.00 0.00 C ATOM 403 CG LEU A 30 5.453 -6.709 -6.677 1.00 0.00 C ATOM 404 CD1 LEU A 30 6.791 -6.147 -7.168 1.00 0.00 C ATOM 405 CD2 LEU A 30 5.348 -6.536 -5.157 1.00 0.00 C ATOM 0 H LEU A 30 3.970 -4.320 -5.259 1.00 0.00 H new ATOM 0 HA LEU A 30 5.356 -4.197 -7.918 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.351 -6.247 -6.880 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.214 -6.314 -8.404 1.00 0.00 H new ATOM 0 HG LEU A 30 5.401 -7.770 -6.923 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.609 -6.669 -6.672 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.871 -6.288 -8.246 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.846 -5.083 -6.936 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.177 -7.054 -4.674 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.388 -5.476 -4.908 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.405 -6.956 -4.807 1.00 0.00 H new ATOM 417 N TYR A 31 3.307 -3.275 -9.079 1.00 0.00 N ATOM 418 CA TYR A 31 2.129 -2.596 -9.687 1.00 0.00 C ATOM 419 C TYR A 31 1.980 -3.039 -11.141 1.00 0.00 C ATOM 420 O TYR A 31 2.909 -3.522 -11.757 1.00 0.00 O ATOM 421 CB TYR A 31 2.340 -1.071 -9.696 1.00 0.00 C ATOM 422 CG TYR A 31 2.910 -0.548 -8.390 1.00 0.00 C ATOM 423 CD1 TYR A 31 4.170 -0.967 -7.940 1.00 0.00 C ATOM 424 CD2 TYR A 31 2.187 0.395 -7.650 1.00 0.00 C ATOM 425 CE1 TYR A 31 4.702 -0.446 -6.757 1.00 0.00 C ATOM 426 CE2 TYR A 31 2.718 0.914 -6.462 1.00 0.00 C ATOM 427 CZ TYR A 31 3.974 0.494 -6.017 1.00 0.00 C ATOM 428 OH TYR A 31 4.498 1.017 -4.853 1.00 0.00 O ATOM 0 H TYR A 31 4.143 -3.293 -9.663 1.00 0.00 H new ATOM 0 HA TYR A 31 1.246 -2.856 -9.103 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.012 -0.807 -10.512 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.388 -0.578 -9.895 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.731 -1.694 -8.509 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.218 0.723 -7.996 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.674 -0.768 -6.414 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.157 1.638 -5.890 1.00 0.00 H new ATOM 0 HH TYR A 31 5.470 0.890 -4.846 1.00 0.00 H new ATOM 438 N HIS A 32 0.824 -2.827 -11.701 1.00 0.00 N ATOM 439 CA HIS A 32 0.599 -3.169 -13.137 1.00 0.00 C ATOM 440 C HIS A 32 0.874 -1.911 -13.948 1.00 0.00 C ATOM 441 O HIS A 32 1.062 -0.846 -13.394 1.00 0.00 O ATOM 442 CB HIS A 32 -0.858 -3.570 -13.368 1.00 0.00 C ATOM 443 CG HIS A 32 -1.008 -5.058 -13.297 1.00 0.00 C ATOM 444 ND1 HIS A 32 -1.713 -5.660 -12.278 1.00 0.00 N ATOM 445 CD2 HIS A 32 -0.574 -6.073 -14.111 1.00 0.00 C ATOM 446 CE1 HIS A 32 -1.687 -6.987 -12.495 1.00 0.00 C ATOM 447 NE2 HIS A 32 -1.007 -7.293 -13.602 1.00 0.00 N ATOM 0 H HIS A 32 0.016 -2.428 -11.223 1.00 0.00 H new ATOM 0 HA HIS A 32 1.247 -3.996 -13.426 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.495 -3.098 -12.620 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.191 -3.211 -14.342 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.013 -5.945 -15.008 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.159 -7.716 -11.852 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.841 -8.221 -13.991 1.00 0.00 H new ATOM 455 N GLU A 33 0.871 -1.997 -15.244 1.00 0.00 N ATOM 456 CA GLU A 33 1.110 -0.769 -16.046 1.00 0.00 C ATOM 457 C GLU A 33 -0.154 0.096 -16.011 1.00 0.00 C ATOM 458 O GLU A 33 -0.270 1.079 -16.718 1.00 0.00 O ATOM 459 CB GLU A 33 1.462 -1.143 -17.491 1.00 0.00 C ATOM 460 CG GLU A 33 0.375 -2.054 -18.078 1.00 0.00 C ATOM 461 CD GLU A 33 -0.291 -1.357 -19.267 1.00 0.00 C ATOM 462 OE1 GLU A 33 -1.214 -0.593 -19.039 1.00 0.00 O ATOM 463 OE2 GLU A 33 0.133 -1.600 -20.385 1.00 0.00 O ATOM 0 H GLU A 33 0.716 -2.852 -15.779 1.00 0.00 H new ATOM 0 HA GLU A 33 1.946 -0.210 -15.626 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.558 -0.241 -18.096 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.427 -1.650 -17.519 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.812 -3.000 -18.396 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.369 -2.287 -17.316 1.00 0.00 H new ATOM 470 N GLN A 34 -1.098 -0.265 -15.177 1.00 0.00 N ATOM 471 CA GLN A 34 -2.357 0.521 -15.066 1.00 0.00 C ATOM 472 C GLN A 34 -3.025 0.221 -13.718 1.00 0.00 C ATOM 473 O GLN A 34 -4.223 0.033 -13.632 1.00 0.00 O ATOM 474 CB GLN A 34 -3.300 0.146 -16.215 1.00 0.00 C ATOM 475 CG GLN A 34 -4.353 1.245 -16.402 1.00 0.00 C ATOM 476 CD GLN A 34 -5.698 0.610 -16.761 1.00 0.00 C ATOM 477 OE1 GLN A 34 -6.333 -0.093 -15.864 1.00 0.00 O flip ATOM 478 NE2 GLN A 34 -6.176 0.754 -17.868 1.00 0.00 N flip ATOM 0 H GLN A 34 -1.046 -1.079 -14.564 1.00 0.00 H new ATOM 0 HA GLN A 34 -2.132 1.586 -15.126 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -2.732 0.014 -17.136 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -3.788 -0.805 -16.002 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -4.448 1.831 -15.488 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -4.041 1.931 -17.189 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -5.680 1.303 -18.570 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -7.073 0.326 -18.096 1.00 0.00 H new ATOM 487 N CYS A 35 -2.250 0.192 -12.666 1.00 0.00 N ATOM 488 CA CYS A 35 -2.818 -0.077 -11.309 1.00 0.00 C ATOM 489 C CYS A 35 -2.278 0.971 -10.335 1.00 0.00 C ATOM 490 O CYS A 35 -2.759 1.104 -9.227 1.00 0.00 O ATOM 491 CB CYS A 35 -2.406 -1.473 -10.833 1.00 0.00 C ATOM 492 SG CYS A 35 -3.471 -2.728 -11.592 1.00 0.00 S ATOM 0 H CYS A 35 -1.242 0.344 -12.687 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.906 -0.027 -11.353 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.365 -1.662 -11.094 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.478 -1.532 -9.747 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.817 -3.847 -11.696 1.00 0.00 H new ATOM 497 N PHE A 36 -1.286 1.719 -10.753 1.00 0.00 N ATOM 498 CA PHE A 36 -0.700 2.778 -9.876 1.00 0.00 C ATOM 499 C PHE A 36 -1.835 3.702 -9.391 1.00 0.00 C ATOM 500 O PHE A 36 -2.179 4.661 -10.053 1.00 0.00 O ATOM 501 CB PHE A 36 0.305 3.596 -10.698 1.00 0.00 C ATOM 502 CG PHE A 36 1.587 2.816 -10.909 1.00 0.00 C ATOM 503 CD1 PHE A 36 1.586 1.627 -11.644 1.00 0.00 C ATOM 504 CD2 PHE A 36 2.785 3.300 -10.376 1.00 0.00 C ATOM 505 CE1 PHE A 36 2.781 0.926 -11.842 1.00 0.00 C ATOM 506 CE2 PHE A 36 3.979 2.598 -10.570 1.00 0.00 C ATOM 507 CZ PHE A 36 3.977 1.411 -11.303 1.00 0.00 C ATOM 0 H PHE A 36 -0.854 1.639 -11.674 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.198 2.329 -9.019 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.132 3.855 -11.663 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.524 4.533 -10.186 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.663 1.249 -12.059 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.789 4.221 -9.811 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.780 0.009 -12.412 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.901 2.974 -10.153 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.898 0.867 -11.454 1.00 0.00 H new ATOM 517 N VAL A 37 -2.437 3.404 -8.260 1.00 0.00 N ATOM 518 CA VAL A 37 -3.574 4.252 -7.763 1.00 0.00 C ATOM 519 C VAL A 37 -3.121 5.262 -6.714 1.00 0.00 C ATOM 520 O VAL A 37 -2.076 5.137 -6.105 1.00 0.00 O ATOM 521 CB VAL A 37 -4.658 3.372 -7.130 1.00 0.00 C ATOM 522 CG1 VAL A 37 -5.614 2.868 -8.212 1.00 0.00 C ATOM 523 CG2 VAL A 37 -4.019 2.177 -6.422 1.00 0.00 C ATOM 0 H VAL A 37 -2.192 2.615 -7.662 1.00 0.00 H new ATOM 0 HA VAL A 37 -3.964 4.787 -8.629 1.00 0.00 H new ATOM 0 HB VAL A 37 -5.211 3.966 -6.403 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -6.382 2.243 -7.756 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -6.084 3.718 -8.707 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -5.058 2.283 -8.945 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.798 1.559 -5.976 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -3.455 1.586 -7.143 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -3.347 2.533 -5.641 1.00 0.00 H new ATOM 533 N CYS A 38 -3.942 6.253 -6.491 1.00 0.00 N ATOM 534 CA CYS A 38 -3.638 7.293 -5.473 1.00 0.00 C ATOM 535 C CYS A 38 -4.127 6.796 -4.112 1.00 0.00 C ATOM 536 O CYS A 38 -5.246 6.346 -3.973 1.00 0.00 O ATOM 537 CB CYS A 38 -4.374 8.579 -5.842 1.00 0.00 C ATOM 538 SG CYS A 38 -3.975 9.889 -4.659 1.00 0.00 S ATOM 0 H CYS A 38 -4.826 6.385 -6.982 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.566 7.487 -5.434 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.095 8.890 -6.848 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.449 8.402 -5.850 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.445 11.022 -5.091 1.00 0.00 H new ATOM 543 N ALA A 39 -3.294 6.856 -3.116 1.00 0.00 N ATOM 544 CA ALA A 39 -3.699 6.370 -1.764 1.00 0.00 C ATOM 545 C ALA A 39 -4.915 7.158 -1.257 1.00 0.00 C ATOM 546 O ALA A 39 -5.484 6.833 -0.233 1.00 0.00 O ATOM 547 CB ALA A 39 -2.532 6.557 -0.788 1.00 0.00 C ATOM 0 H ALA A 39 -2.344 7.222 -3.176 1.00 0.00 H new ATOM 0 HA ALA A 39 -3.963 5.315 -1.831 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.824 6.203 0.201 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -1.671 5.988 -1.137 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -2.270 7.614 -0.732 1.00 0.00 H new ATOM 553 N GLN A 40 -5.308 8.192 -1.956 1.00 0.00 N ATOM 554 CA GLN A 40 -6.478 9.002 -1.503 1.00 0.00 C ATOM 555 C GLN A 40 -7.594 8.947 -2.552 1.00 0.00 C ATOM 556 O GLN A 40 -8.683 8.482 -2.278 1.00 0.00 O ATOM 557 CB GLN A 40 -6.035 10.453 -1.292 1.00 0.00 C ATOM 558 CG GLN A 40 -4.694 10.472 -0.548 1.00 0.00 C ATOM 559 CD GLN A 40 -4.684 11.602 0.484 1.00 0.00 C ATOM 560 OE1 GLN A 40 -5.628 11.772 1.229 1.00 0.00 O ATOM 561 NE2 GLN A 40 -3.644 12.384 0.561 1.00 0.00 N ATOM 0 H GLN A 40 -4.869 8.510 -2.820 1.00 0.00 H new ATOM 0 HA GLN A 40 -6.858 8.595 -0.566 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -5.938 10.959 -2.253 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -6.788 10.996 -0.721 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.530 9.515 -0.053 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.877 10.609 -1.257 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.851 12.241 -0.065 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -3.623 13.139 1.247 1.00 0.00 H new ATOM 570 N CYS A 41 -7.341 9.418 -3.747 1.00 0.00 N ATOM 571 CA CYS A 41 -8.406 9.386 -4.798 1.00 0.00 C ATOM 572 C CYS A 41 -8.497 7.980 -5.400 1.00 0.00 C ATOM 573 O CYS A 41 -9.415 7.668 -6.134 1.00 0.00 O ATOM 574 CB CYS A 41 -8.089 10.410 -5.896 1.00 0.00 C ATOM 575 SG CYS A 41 -6.800 9.768 -6.993 1.00 0.00 S ATOM 0 H CYS A 41 -6.451 9.821 -4.040 1.00 0.00 H new ATOM 0 HA CYS A 41 -9.364 9.641 -4.345 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.989 10.630 -6.470 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.761 11.347 -5.446 1.00 0.00 H new ATOM 0 HG CYS A 41 -5.862 10.658 -7.127 1.00 0.00 H new ATOM 580 N PHE A 42 -7.554 7.127 -5.082 1.00 0.00 N ATOM 581 CA PHE A 42 -7.569 5.729 -5.615 1.00 0.00 C ATOM 582 C PHE A 42 -7.625 5.739 -7.145 1.00 0.00 C ATOM 583 O PHE A 42 -7.953 4.747 -7.767 1.00 0.00 O ATOM 584 CB PHE A 42 -8.784 4.977 -5.061 1.00 0.00 C ATOM 585 CG PHE A 42 -8.865 5.178 -3.564 1.00 0.00 C ATOM 586 CD1 PHE A 42 -7.795 4.792 -2.745 1.00 0.00 C ATOM 587 CD2 PHE A 42 -10.009 5.752 -2.996 1.00 0.00 C ATOM 588 CE1 PHE A 42 -7.870 4.981 -1.360 1.00 0.00 C ATOM 589 CE2 PHE A 42 -10.084 5.939 -1.610 1.00 0.00 C ATOM 590 CZ PHE A 42 -9.015 5.555 -0.793 1.00 0.00 C ATOM 0 H PHE A 42 -6.767 7.342 -4.470 1.00 0.00 H new ATOM 0 HA PHE A 42 -6.654 5.226 -5.301 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -9.696 5.338 -5.537 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -8.703 3.915 -5.292 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.913 4.349 -3.183 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -10.833 6.050 -3.627 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -7.045 4.684 -0.729 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -10.967 6.380 -1.172 1.00 0.00 H new ATOM 0 HZ PHE A 42 -9.073 5.701 0.275 1.00 0.00 H new ATOM 600 N GLN A 43 -7.296 6.845 -7.757 1.00 0.00 N ATOM 601 CA GLN A 43 -7.317 6.905 -9.246 1.00 0.00 C ATOM 602 C GLN A 43 -6.057 6.224 -9.775 1.00 0.00 C ATOM 603 O GLN A 43 -4.952 6.602 -9.432 1.00 0.00 O ATOM 604 CB GLN A 43 -7.348 8.370 -9.700 1.00 0.00 C ATOM 605 CG GLN A 43 -7.305 8.446 -11.232 1.00 0.00 C ATOM 606 CD GLN A 43 -8.413 7.573 -11.826 1.00 0.00 C ATOM 607 OE1 GLN A 43 -8.096 6.459 -12.427 1.00 0.00 O flip ATOM 608 NE2 GLN A 43 -9.578 7.908 -11.744 1.00 0.00 N flip ATOM 0 H GLN A 43 -7.014 7.707 -7.291 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.202 6.399 -9.631 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -8.251 8.855 -9.329 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -6.500 8.908 -9.277 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -7.429 9.479 -11.558 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -6.333 8.112 -11.595 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -9.826 8.779 -11.274 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -10.308 7.319 -12.145 1.00 0.00 H new ATOM 617 N GLN A 44 -6.209 5.216 -10.596 1.00 0.00 N ATOM 618 CA GLN A 44 -5.017 4.507 -11.137 1.00 0.00 C ATOM 619 C GLN A 44 -4.294 5.403 -12.138 1.00 0.00 C ATOM 620 O GLN A 44 -4.779 6.453 -12.515 1.00 0.00 O ATOM 621 CB GLN A 44 -5.450 3.211 -11.823 1.00 0.00 C ATOM 622 CG GLN A 44 -6.739 3.440 -12.618 1.00 0.00 C ATOM 623 CD GLN A 44 -6.899 2.337 -13.667 1.00 0.00 C ATOM 624 OE1 GLN A 44 -7.118 2.665 -14.910 1.00 0.00 O flip ATOM 625 NE2 GLN A 44 -6.825 1.167 -13.352 1.00 0.00 N flip ATOM 0 H GLN A 44 -7.109 4.855 -10.913 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.341 4.268 -10.316 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.661 2.862 -12.488 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.607 2.431 -11.078 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.597 3.443 -11.946 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.710 4.416 -13.103 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.654 0.910 -12.380 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.934 0.440 -14.060 1.00 0.00 H new ATOM 634 N PHE A 45 -3.133 4.993 -12.565 1.00 0.00 N ATOM 635 CA PHE A 45 -2.358 5.810 -13.539 1.00 0.00 C ATOM 636 C PHE A 45 -1.767 4.886 -14.615 1.00 0.00 C ATOM 637 O PHE A 45 -1.038 3.967 -14.298 1.00 0.00 O ATOM 638 CB PHE A 45 -1.230 6.540 -12.798 1.00 0.00 C ATOM 639 CG PHE A 45 -0.978 7.880 -13.447 1.00 0.00 C ATOM 640 CD1 PHE A 45 -0.252 7.954 -14.640 1.00 0.00 C ATOM 641 CD2 PHE A 45 -1.470 9.050 -12.854 1.00 0.00 C ATOM 642 CE1 PHE A 45 -0.016 9.196 -15.242 1.00 0.00 C ATOM 643 CE2 PHE A 45 -1.235 10.292 -13.455 1.00 0.00 C ATOM 644 CZ PHE A 45 -0.508 10.366 -14.649 1.00 0.00 C ATOM 0 H PHE A 45 -2.685 4.122 -12.280 1.00 0.00 H new ATOM 0 HA PHE A 45 -3.010 6.543 -14.014 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.499 6.677 -11.751 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -0.321 5.939 -12.817 1.00 0.00 H new ATOM 0 HD1 PHE A 45 0.127 7.052 -15.098 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.031 8.994 -11.933 1.00 0.00 H new ATOM 0 HE1 PHE A 45 0.545 9.252 -16.163 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -1.615 11.194 -12.997 1.00 0.00 H new ATOM 0 HZ PHE A 45 -0.327 11.324 -15.113 1.00 0.00 H new ATOM 654 N PRO A 46 -2.105 5.154 -15.860 1.00 0.00 N ATOM 655 CA PRO A 46 -1.617 4.349 -16.998 1.00 0.00 C ATOM 656 C PRO A 46 -0.089 4.415 -17.081 1.00 0.00 C ATOM 657 O PRO A 46 0.554 5.090 -16.300 1.00 0.00 O ATOM 658 CB PRO A 46 -2.257 4.987 -18.237 1.00 0.00 C ATOM 659 CG PRO A 46 -3.095 6.202 -17.763 1.00 0.00 C ATOM 660 CD PRO A 46 -2.991 6.272 -16.231 1.00 0.00 C ATOM 0 HA PRO A 46 -1.879 3.295 -16.902 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -1.490 5.304 -18.943 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.889 4.266 -18.755 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.724 7.122 -18.214 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -4.135 6.093 -18.071 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -2.579 7.227 -15.906 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -3.971 6.172 -15.763 1.00 0.00 H new ATOM 668 N GLU A 47 0.494 3.710 -18.020 1.00 0.00 N ATOM 669 CA GLU A 47 1.984 3.713 -18.163 1.00 0.00 C ATOM 670 C GLU A 47 2.605 2.907 -17.019 1.00 0.00 C ATOM 671 O GLU A 47 3.552 2.168 -17.211 1.00 0.00 O ATOM 672 CB GLU A 47 2.514 5.153 -18.130 1.00 0.00 C ATOM 673 CG GLU A 47 3.741 5.274 -19.039 1.00 0.00 C ATOM 674 CD GLU A 47 3.293 5.574 -20.472 1.00 0.00 C ATOM 675 OE1 GLU A 47 3.027 4.631 -21.199 1.00 0.00 O ATOM 676 OE2 GLU A 47 3.220 6.743 -20.817 1.00 0.00 O ATOM 0 H GLU A 47 -0.001 3.130 -18.697 1.00 0.00 H new ATOM 0 HA GLU A 47 2.254 3.261 -19.117 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.737 5.844 -18.458 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.777 5.430 -17.109 1.00 0.00 H new ATOM 0 HG2 GLU A 47 4.396 6.067 -18.679 1.00 0.00 H new ATOM 0 HG3 GLU A 47 4.317 4.349 -19.014 1.00 0.00 H new ATOM 683 N GLY A 48 2.074 3.039 -15.830 1.00 0.00 N ATOM 684 CA GLY A 48 2.619 2.282 -14.671 1.00 0.00 C ATOM 685 C GLY A 48 3.713 3.100 -13.984 1.00 0.00 C ATOM 686 O GLY A 48 4.819 2.631 -13.797 1.00 0.00 O ATOM 0 H GLY A 48 1.281 3.644 -15.615 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.821 2.059 -13.963 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.023 1.327 -15.007 1.00 0.00 H new ATOM 690 N LEU A 49 3.417 4.318 -13.602 1.00 0.00 N ATOM 691 CA LEU A 49 4.451 5.155 -12.923 1.00 0.00 C ATOM 692 C LEU A 49 3.852 6.495 -12.487 1.00 0.00 C ATOM 693 O LEU A 49 3.203 7.181 -13.252 1.00 0.00 O ATOM 694 CB LEU A 49 5.617 5.415 -13.887 1.00 0.00 C ATOM 695 CG LEU A 49 6.947 5.292 -13.136 1.00 0.00 C ATOM 696 CD1 LEU A 49 8.103 5.316 -14.138 1.00 0.00 C ATOM 697 CD2 LEU A 49 7.097 6.460 -12.156 1.00 0.00 C ATOM 0 H LEU A 49 2.510 4.766 -13.730 1.00 0.00 H new ATOM 0 HA LEU A 49 4.808 4.621 -12.043 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.586 4.702 -14.711 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.526 6.410 -14.323 1.00 0.00 H new ATOM 0 HG LEU A 49 6.963 4.353 -12.583 1.00 0.00 H new ATOM 0 HD11 LEU A 49 9.049 5.229 -13.604 1.00 0.00 H new ATOM 0 HD12 LEU A 49 8.000 4.482 -14.833 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.085 6.254 -14.692 1.00 0.00 H new ATOM 0 HD21 LEU A 49 8.044 6.369 -11.624 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.079 7.401 -12.706 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.275 6.442 -11.440 1.00 0.00 H new ATOM 709 N PHE A 50 4.098 6.872 -11.262 1.00 0.00 N ATOM 710 CA PHE A 50 3.588 8.174 -10.742 1.00 0.00 C ATOM 711 C PHE A 50 4.348 8.508 -9.456 1.00 0.00 C ATOM 712 O PHE A 50 5.513 8.186 -9.324 1.00 0.00 O ATOM 713 CB PHE A 50 2.069 8.101 -10.482 1.00 0.00 C ATOM 714 CG PHE A 50 1.704 7.042 -9.447 1.00 0.00 C ATOM 715 CD1 PHE A 50 2.685 6.256 -8.820 1.00 0.00 C ATOM 716 CD2 PHE A 50 0.353 6.849 -9.120 1.00 0.00 C ATOM 717 CE1 PHE A 50 2.308 5.289 -7.879 1.00 0.00 C ATOM 718 CE2 PHE A 50 -0.013 5.883 -8.177 1.00 0.00 C ATOM 719 CZ PHE A 50 0.964 5.105 -7.560 1.00 0.00 C ATOM 0 H PHE A 50 4.638 6.326 -10.590 1.00 0.00 H new ATOM 0 HA PHE A 50 3.752 8.959 -11.480 1.00 0.00 H new ATOM 0 HB2 PHE A 50 1.715 9.074 -10.142 1.00 0.00 H new ATOM 0 HB3 PHE A 50 1.554 7.883 -11.417 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.728 6.397 -9.063 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -0.407 7.449 -9.598 1.00 0.00 H new ATOM 0 HE1 PHE A 50 3.062 4.683 -7.399 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.054 5.740 -7.927 1.00 0.00 H new ATOM 0 HZ PHE A 50 0.679 4.358 -6.833 1.00 0.00 H new ATOM 729 N TYR A 51 3.715 9.135 -8.503 1.00 0.00 N ATOM 730 CA TYR A 51 4.431 9.458 -7.238 1.00 0.00 C ATOM 731 C TYR A 51 4.297 8.273 -6.274 1.00 0.00 C ATOM 732 O TYR A 51 3.765 8.389 -5.186 1.00 0.00 O ATOM 733 CB TYR A 51 3.847 10.732 -6.620 1.00 0.00 C ATOM 734 CG TYR A 51 4.910 11.803 -6.613 1.00 0.00 C ATOM 735 CD1 TYR A 51 5.966 11.729 -5.697 1.00 0.00 C ATOM 736 CD2 TYR A 51 4.846 12.866 -7.522 1.00 0.00 C ATOM 737 CE1 TYR A 51 6.958 12.714 -5.690 1.00 0.00 C ATOM 738 CE2 TYR A 51 5.837 13.854 -7.514 1.00 0.00 C ATOM 739 CZ TYR A 51 6.894 13.779 -6.598 1.00 0.00 C ATOM 740 OH TYR A 51 7.871 14.753 -6.591 1.00 0.00 O ATOM 0 H TYR A 51 2.741 9.435 -8.545 1.00 0.00 H new ATOM 0 HA TYR A 51 5.487 9.634 -7.441 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.980 11.065 -7.191 1.00 0.00 H new ATOM 0 HB3 TYR A 51 3.503 10.535 -5.604 1.00 0.00 H new ATOM 0 HD1 TYR A 51 6.014 10.910 -4.995 1.00 0.00 H new ATOM 0 HD2 TYR A 51 4.032 12.923 -8.229 1.00 0.00 H new ATOM 0 HE1 TYR A 51 7.774 12.654 -4.985 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.787 14.675 -8.214 1.00 0.00 H new ATOM 0 HH TYR A 51 7.676 15.417 -7.285 1.00 0.00 H new ATOM 750 N GLU A 52 4.780 7.127 -6.682 1.00 0.00 N ATOM 751 CA GLU A 52 4.692 5.914 -5.815 1.00 0.00 C ATOM 752 C GLU A 52 5.512 6.130 -4.535 1.00 0.00 C ATOM 753 O GLU A 52 6.295 7.054 -4.438 1.00 0.00 O ATOM 754 CB GLU A 52 5.237 4.703 -6.593 1.00 0.00 C ATOM 755 CG GLU A 52 6.761 4.613 -6.439 1.00 0.00 C ATOM 756 CD GLU A 52 7.422 5.835 -7.087 1.00 0.00 C ATOM 757 OE1 GLU A 52 7.156 6.082 -8.252 1.00 0.00 O ATOM 758 OE2 GLU A 52 8.185 6.501 -6.407 1.00 0.00 O ATOM 0 H GLU A 52 5.234 6.979 -7.583 1.00 0.00 H new ATOM 0 HA GLU A 52 3.654 5.732 -5.538 1.00 0.00 H new ATOM 0 HB2 GLU A 52 4.773 3.788 -6.226 1.00 0.00 H new ATOM 0 HB3 GLU A 52 4.976 4.792 -7.647 1.00 0.00 H new ATOM 0 HG2 GLU A 52 7.026 4.562 -5.383 1.00 0.00 H new ATOM 0 HG3 GLU A 52 7.129 3.699 -6.905 1.00 0.00 H new ATOM 765 N PHE A 53 5.336 5.281 -3.556 1.00 0.00 N ATOM 766 CA PHE A 53 6.105 5.432 -2.285 1.00 0.00 C ATOM 767 C PHE A 53 6.262 4.065 -1.612 1.00 0.00 C ATOM 768 O PHE A 53 5.657 3.088 -2.013 1.00 0.00 O ATOM 769 CB PHE A 53 5.357 6.389 -1.350 1.00 0.00 C ATOM 770 CG PHE A 53 6.214 7.605 -1.076 1.00 0.00 C ATOM 771 CD1 PHE A 53 6.137 8.725 -1.917 1.00 0.00 C ATOM 772 CD2 PHE A 53 7.087 7.612 0.018 1.00 0.00 C ATOM 773 CE1 PHE A 53 6.932 9.848 -1.660 1.00 0.00 C ATOM 774 CE2 PHE A 53 7.882 8.737 0.273 1.00 0.00 C ATOM 775 CZ PHE A 53 7.804 9.854 -0.566 1.00 0.00 C ATOM 0 H PHE A 53 4.693 4.490 -3.582 1.00 0.00 H new ATOM 0 HA PHE A 53 7.093 5.837 -2.502 1.00 0.00 H new ATOM 0 HB2 PHE A 53 4.413 6.692 -1.803 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.115 5.884 -0.415 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.465 8.721 -2.762 1.00 0.00 H new ATOM 0 HD2 PHE A 53 7.148 6.750 0.666 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.872 10.711 -2.307 1.00 0.00 H new ATOM 0 HE2 PHE A 53 8.555 8.742 1.117 1.00 0.00 H new ATOM 0 HZ PHE A 53 8.417 10.721 -0.369 1.00 0.00 H new ATOM 785 N GLU A 54 7.076 3.989 -0.592 1.00 0.00 N ATOM 786 CA GLU A 54 7.286 2.689 0.112 1.00 0.00 C ATOM 787 C GLU A 54 6.039 2.343 0.930 1.00 0.00 C ATOM 788 O GLU A 54 5.657 3.062 1.833 1.00 0.00 O ATOM 789 CB GLU A 54 8.501 2.797 1.043 1.00 0.00 C ATOM 790 CG GLU A 54 8.453 4.121 1.818 1.00 0.00 C ATOM 791 CD GLU A 54 8.672 3.851 3.309 1.00 0.00 C ATOM 792 OE1 GLU A 54 7.699 3.573 3.990 1.00 0.00 O ATOM 793 OE2 GLU A 54 9.809 3.929 3.745 1.00 0.00 O ATOM 0 H GLU A 54 7.606 4.774 -0.215 1.00 0.00 H new ATOM 0 HA GLU A 54 7.465 1.904 -0.623 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.511 1.959 1.740 1.00 0.00 H new ATOM 0 HB3 GLU A 54 9.421 2.740 0.462 1.00 0.00 H new ATOM 0 HG2 GLU A 54 9.219 4.801 1.445 1.00 0.00 H new ATOM 0 HG3 GLU A 54 7.491 4.610 1.664 1.00 0.00 H new ATOM 800 N GLY A 55 5.399 1.248 0.614 1.00 0.00 N ATOM 801 CA GLY A 55 4.172 0.851 1.367 1.00 0.00 C ATOM 802 C GLY A 55 3.056 1.864 1.097 1.00 0.00 C ATOM 803 O GLY A 55 2.006 1.820 1.710 1.00 0.00 O ATOM 0 H GLY A 55 5.673 0.611 -0.134 1.00 0.00 H new ATOM 0 HA2 GLY A 55 3.853 -0.146 1.064 1.00 0.00 H new ATOM 0 HA3 GLY A 55 4.386 0.806 2.435 1.00 0.00 H new ATOM 807 N ARG A 56 3.279 2.777 0.187 1.00 0.00 N ATOM 808 CA ARG A 56 2.240 3.800 -0.128 1.00 0.00 C ATOM 809 C ARG A 56 2.335 4.182 -1.606 1.00 0.00 C ATOM 810 O ARG A 56 3.173 3.687 -2.333 1.00 0.00 O ATOM 811 CB ARG A 56 2.471 5.046 0.736 1.00 0.00 C ATOM 812 CG ARG A 56 1.744 4.887 2.074 1.00 0.00 C ATOM 813 CD ARG A 56 1.856 6.187 2.876 1.00 0.00 C ATOM 814 NE ARG A 56 2.282 5.887 4.282 1.00 0.00 N ATOM 815 CZ ARG A 56 1.721 4.927 4.977 1.00 0.00 C ATOM 816 NH1 ARG A 56 0.700 4.267 4.499 1.00 0.00 N ATOM 817 NH2 ARG A 56 2.168 4.647 6.169 1.00 0.00 N ATOM 0 H ARG A 56 4.140 2.857 -0.353 1.00 0.00 H new ATOM 0 HA ARG A 56 1.251 3.391 0.081 1.00 0.00 H new ATOM 0 HB2 ARG A 56 3.538 5.190 0.906 1.00 0.00 H new ATOM 0 HB3 ARG A 56 2.108 5.933 0.217 1.00 0.00 H new ATOM 0 HG2 ARG A 56 0.696 4.642 1.903 1.00 0.00 H new ATOM 0 HG3 ARG A 56 2.176 4.061 2.639 1.00 0.00 H new ATOM 0 HD2 ARG A 56 2.577 6.855 2.404 1.00 0.00 H new ATOM 0 HD3 ARG A 56 0.897 6.705 2.880 1.00 0.00 H new ATOM 0 HE ARG A 56 3.025 6.442 4.707 1.00 0.00 H new ATOM 0 HH11 ARG A 56 0.331 4.497 3.576 1.00 0.00 H new ATOM 0 HH12 ARG A 56 0.272 3.522 5.049 1.00 0.00 H new ATOM 0 HH21 ARG A 56 2.951 5.174 6.557 1.00 0.00 H new ATOM 0 HH22 ARG A 56 1.735 3.901 6.714 1.00 0.00 H new ATOM 831 N LYS A 57 1.478 5.059 -2.056 1.00 0.00 N ATOM 832 CA LYS A 57 1.515 5.477 -3.487 1.00 0.00 C ATOM 833 C LYS A 57 0.655 6.728 -3.681 1.00 0.00 C ATOM 834 O LYS A 57 -0.317 6.940 -2.982 1.00 0.00 O ATOM 835 CB LYS A 57 0.989 4.353 -4.398 1.00 0.00 C ATOM 836 CG LYS A 57 0.317 3.240 -3.580 1.00 0.00 C ATOM 837 CD LYS A 57 -0.963 2.790 -4.292 1.00 0.00 C ATOM 838 CE LYS A 57 -2.157 3.586 -3.766 1.00 0.00 C ATOM 839 NZ LYS A 57 -1.731 4.967 -3.427 1.00 0.00 N ATOM 0 H LYS A 57 0.753 5.504 -1.493 1.00 0.00 H new ATOM 0 HA LYS A 57 2.549 5.692 -3.756 1.00 0.00 H new ATOM 0 HB2 LYS A 57 0.275 4.764 -5.112 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.813 3.935 -4.976 1.00 0.00 H new ATOM 0 HG2 LYS A 57 0.998 2.397 -3.464 1.00 0.00 H new ATOM 0 HG3 LYS A 57 0.082 3.600 -2.578 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -0.862 2.937 -5.367 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.125 1.724 -4.129 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.947 3.613 -4.517 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -2.572 3.097 -2.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -2.503 5.456 -2.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -0.892 4.931 -2.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -1.499 5.483 -4.300 1.00 0.00 H new ATOM 853 N TYR A 58 1.008 7.557 -4.627 1.00 0.00 N ATOM 854 CA TYR A 58 0.216 8.798 -4.879 1.00 0.00 C ATOM 855 C TYR A 58 0.340 9.180 -6.351 1.00 0.00 C ATOM 856 O TYR A 58 1.424 9.227 -6.897 1.00 0.00 O ATOM 857 CB TYR A 58 0.761 9.942 -4.020 1.00 0.00 C ATOM 858 CG TYR A 58 0.467 9.664 -2.565 1.00 0.00 C ATOM 859 CD1 TYR A 58 -0.785 9.988 -2.020 1.00 0.00 C ATOM 860 CD2 TYR A 58 1.452 9.080 -1.759 1.00 0.00 C ATOM 861 CE1 TYR A 58 -1.046 9.727 -0.670 1.00 0.00 C ATOM 862 CE2 TYR A 58 1.190 8.821 -0.410 1.00 0.00 C ATOM 863 CZ TYR A 58 -0.059 9.145 0.135 1.00 0.00 C ATOM 864 OH TYR A 58 -0.317 8.887 1.466 1.00 0.00 O ATOM 0 H TYR A 58 1.814 7.428 -5.239 1.00 0.00 H new ATOM 0 HA TYR A 58 -0.829 8.618 -4.625 1.00 0.00 H new ATOM 0 HB2 TYR A 58 1.836 10.045 -4.172 1.00 0.00 H new ATOM 0 HB3 TYR A 58 0.305 10.885 -4.320 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -1.546 10.438 -2.641 1.00 0.00 H new ATOM 0 HD2 TYR A 58 2.415 8.829 -2.180 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -2.009 9.975 -0.249 1.00 0.00 H new ATOM 0 HE2 TYR A 58 1.950 8.371 0.211 1.00 0.00 H new ATOM 0 HH TYR A 58 -1.273 8.705 1.585 1.00 0.00 H new ATOM 874 N CYS A 59 -0.756 9.467 -6.997 1.00 0.00 N ATOM 875 CA CYS A 59 -0.685 9.861 -8.430 1.00 0.00 C ATOM 876 C CYS A 59 -0.302 11.336 -8.514 1.00 0.00 C ATOM 877 O CYS A 59 -0.188 12.014 -7.510 1.00 0.00 O ATOM 878 CB CYS A 59 -2.041 9.643 -9.102 1.00 0.00 C ATOM 879 SG CYS A 59 -3.312 10.587 -8.227 1.00 0.00 S ATOM 0 H CYS A 59 -1.694 9.446 -6.596 1.00 0.00 H new ATOM 0 HA CYS A 59 0.060 9.251 -8.941 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -1.995 9.956 -10.145 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.294 8.583 -9.098 1.00 0.00 H new ATOM 0 HG CYS A 59 -4.463 10.401 -8.802 1.00 0.00 H new ATOM 884 N GLU A 60 -0.101 11.839 -9.699 1.00 0.00 N ATOM 885 CA GLU A 60 0.274 13.272 -9.845 1.00 0.00 C ATOM 886 C GLU A 60 -0.802 14.149 -9.199 1.00 0.00 C ATOM 887 O GLU A 60 -0.555 15.285 -8.855 1.00 0.00 O ATOM 888 CB GLU A 60 0.395 13.618 -11.332 1.00 0.00 C ATOM 889 CG GLU A 60 0.852 15.072 -11.488 1.00 0.00 C ATOM 890 CD GLU A 60 1.461 15.270 -12.879 1.00 0.00 C ATOM 891 OE1 GLU A 60 0.709 15.537 -13.801 1.00 0.00 O ATOM 892 OE2 GLU A 60 2.670 15.152 -12.996 1.00 0.00 O ATOM 0 H GLU A 60 -0.180 11.319 -10.573 1.00 0.00 H new ATOM 0 HA GLU A 60 1.230 13.451 -9.353 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.108 12.949 -11.814 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -0.565 13.473 -11.828 1.00 0.00 H new ATOM 0 HG2 GLU A 60 0.007 15.747 -11.350 1.00 0.00 H new ATOM 0 HG3 GLU A 60 1.585 15.318 -10.720 1.00 0.00 H new ATOM 899 N HIS A 61 -1.993 13.631 -9.034 1.00 0.00 N ATOM 900 CA HIS A 61 -3.089 14.441 -8.417 1.00 0.00 C ATOM 901 C HIS A 61 -2.764 14.751 -6.951 1.00 0.00 C ATOM 902 O HIS A 61 -2.545 15.887 -6.581 1.00 0.00 O ATOM 903 CB HIS A 61 -4.418 13.664 -8.506 1.00 0.00 C ATOM 904 CG HIS A 61 -5.210 13.840 -7.232 1.00 0.00 C ATOM 905 ND1 HIS A 61 -5.431 12.799 -6.334 1.00 0.00 N ATOM 906 CD2 HIS A 61 -5.815 14.943 -6.680 1.00 0.00 C ATOM 907 CE1 HIS A 61 -6.134 13.301 -5.302 1.00 0.00 C ATOM 908 NE2 HIS A 61 -6.396 14.600 -5.463 1.00 0.00 N ATOM 0 H HIS A 61 -2.255 12.682 -9.300 1.00 0.00 H new ATOM 0 HA HIS A 61 -3.181 15.382 -8.959 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -5.000 14.019 -9.357 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -4.219 12.606 -8.676 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -5.836 15.927 -7.124 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -6.448 12.722 -4.446 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -6.912 15.211 -4.829 1.00 0.00 H new ATOM 916 N ASP A 62 -2.759 13.752 -6.113 1.00 0.00 N ATOM 917 CA ASP A 62 -2.480 13.984 -4.669 1.00 0.00 C ATOM 918 C ASP A 62 -1.185 14.768 -4.499 1.00 0.00 C ATOM 919 O ASP A 62 -1.091 15.662 -3.680 1.00 0.00 O ATOM 920 CB ASP A 62 -2.341 12.643 -3.960 1.00 0.00 C ATOM 921 CG ASP A 62 -3.001 12.727 -2.585 1.00 0.00 C ATOM 922 OD1 ASP A 62 -4.220 12.757 -2.533 1.00 0.00 O ATOM 923 OD2 ASP A 62 -2.274 12.767 -1.607 1.00 0.00 O ATOM 0 H ASP A 62 -2.937 12.781 -6.368 1.00 0.00 H new ATOM 0 HA ASP A 62 -3.304 14.554 -4.240 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -2.807 11.856 -4.552 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -1.288 12.382 -3.855 1.00 0.00 H new ATOM 928 N PHE A 63 -0.182 14.429 -5.255 1.00 0.00 N ATOM 929 CA PHE A 63 1.115 15.136 -5.122 1.00 0.00 C ATOM 930 C PHE A 63 1.011 16.558 -5.683 1.00 0.00 C ATOM 931 O PHE A 63 1.572 17.482 -5.126 1.00 0.00 O ATOM 932 CB PHE A 63 2.199 14.340 -5.848 1.00 0.00 C ATOM 933 CG PHE A 63 3.334 14.077 -4.882 1.00 0.00 C ATOM 934 CD1 PHE A 63 3.309 12.938 -4.068 1.00 0.00 C ATOM 935 CD2 PHE A 63 4.402 14.978 -4.793 1.00 0.00 C ATOM 936 CE1 PHE A 63 4.352 12.699 -3.166 1.00 0.00 C ATOM 937 CE2 PHE A 63 5.444 14.740 -3.891 1.00 0.00 C ATOM 938 CZ PHE A 63 5.420 13.600 -3.077 1.00 0.00 C ATOM 0 H PHE A 63 -0.206 13.692 -5.960 1.00 0.00 H new ATOM 0 HA PHE A 63 1.379 15.215 -4.067 1.00 0.00 H new ATOM 0 HB2 PHE A 63 1.793 13.399 -6.219 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.560 14.895 -6.714 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.485 12.244 -4.136 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.421 15.857 -5.421 1.00 0.00 H new ATOM 0 HE1 PHE A 63 4.333 11.820 -2.539 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.268 15.435 -3.822 1.00 0.00 H new ATOM 0 HZ PHE A 63 6.225 13.416 -2.381 1.00 0.00 H new ATOM 948 N GLN A 64 0.285 16.764 -6.758 1.00 0.00 N ATOM 949 CA GLN A 64 0.161 18.153 -7.290 1.00 0.00 C ATOM 950 C GLN A 64 -0.858 18.910 -6.439 1.00 0.00 C ATOM 951 O GLN A 64 -1.091 20.090 -6.622 1.00 0.00 O ATOM 952 CB GLN A 64 -0.283 18.136 -8.759 1.00 0.00 C ATOM 953 CG GLN A 64 -1.784 17.843 -8.856 1.00 0.00 C ATOM 954 CD GLN A 64 -2.213 17.856 -10.324 1.00 0.00 C ATOM 955 OE1 GLN A 64 -2.391 16.817 -10.927 1.00 0.00 O ATOM 956 NE2 GLN A 64 -2.387 18.999 -10.930 1.00 0.00 N ATOM 0 H GLN A 64 -0.216 16.044 -7.279 1.00 0.00 H new ATOM 0 HA GLN A 64 1.131 18.649 -7.241 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -0.062 19.097 -9.224 1.00 0.00 H new ATOM 0 HB3 GLN A 64 0.279 17.380 -9.307 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -2.006 16.873 -8.410 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -2.348 18.588 -8.295 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -2.238 19.872 -10.424 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -2.672 19.019 -11.909 1.00 0.00 H new ATOM 965 N MET A 65 -1.437 18.234 -5.486 1.00 0.00 N ATOM 966 CA MET A 65 -2.414 18.883 -4.576 1.00 0.00 C ATOM 967 C MET A 65 -1.606 19.525 -3.462 1.00 0.00 C ATOM 968 O MET A 65 -1.897 20.612 -3.003 1.00 0.00 O ATOM 969 CB MET A 65 -3.368 17.831 -3.997 1.00 0.00 C ATOM 970 CG MET A 65 -4.569 18.523 -3.346 1.00 0.00 C ATOM 971 SD MET A 65 -4.182 18.908 -1.619 1.00 0.00 S ATOM 972 CE MET A 65 -5.587 20.005 -1.307 1.00 0.00 C ATOM 0 H MET A 65 -1.270 17.245 -5.299 1.00 0.00 H new ATOM 0 HA MET A 65 -3.015 19.624 -5.103 1.00 0.00 H new ATOM 0 HB2 MET A 65 -3.707 17.160 -4.787 1.00 0.00 H new ATOM 0 HB3 MET A 65 -2.846 17.219 -3.261 1.00 0.00 H new ATOM 0 HG2 MET A 65 -4.813 19.437 -3.887 1.00 0.00 H new ATOM 0 HG3 MET A 65 -5.446 17.878 -3.398 1.00 0.00 H new ATOM 0 HE1 MET A 65 -5.546 20.366 -0.279 1.00 0.00 H new ATOM 0 HE2 MET A 65 -5.546 20.853 -1.991 1.00 0.00 H new ATOM 0 HE3 MET A 65 -6.517 19.458 -1.462 1.00 0.00 H new ATOM 982 N LEU A 66 -0.553 18.861 -3.061 1.00 0.00 N ATOM 983 CA LEU A 66 0.334 19.425 -2.013 1.00 0.00 C ATOM 984 C LEU A 66 1.135 20.530 -2.687 1.00 0.00 C ATOM 985 O LEU A 66 1.064 21.686 -2.320 1.00 0.00 O ATOM 986 CB LEU A 66 1.297 18.347 -1.493 1.00 0.00 C ATOM 987 CG LEU A 66 0.592 16.989 -1.447 1.00 0.00 C ATOM 988 CD1 LEU A 66 1.533 15.943 -0.844 1.00 0.00 C ATOM 989 CD2 LEU A 66 -0.677 17.087 -0.590 1.00 0.00 C ATOM 0 H LEU A 66 -0.272 17.948 -3.419 1.00 0.00 H new ATOM 0 HA LEU A 66 -0.245 19.796 -1.168 1.00 0.00 H new ATOM 0 HB2 LEU A 66 2.173 18.289 -2.139 1.00 0.00 H new ATOM 0 HB3 LEU A 66 1.652 18.615 -0.498 1.00 0.00 H new ATOM 0 HG LEU A 66 0.319 16.695 -2.461 1.00 0.00 H new ATOM 0 HD11 LEU A 66 1.030 14.977 -0.812 1.00 0.00 H new ATOM 0 HD12 LEU A 66 2.431 15.865 -1.457 1.00 0.00 H new ATOM 0 HD13 LEU A 66 1.809 16.242 0.167 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -1.173 16.117 -0.562 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.410 17.387 0.423 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.351 17.827 -1.021 1.00 0.00 H new ATOM 1001 N PHE A 67 1.874 20.165 -3.708 1.00 0.00 N ATOM 1002 CA PHE A 67 2.673 21.161 -4.469 1.00 0.00 C ATOM 1003 C PHE A 67 3.459 20.451 -5.573 1.00 0.00 C ATOM 1004 O PHE A 67 3.559 20.935 -6.684 1.00 0.00 O ATOM 1005 CB PHE A 67 3.650 21.881 -3.534 1.00 0.00 C ATOM 1006 CG PHE A 67 4.110 23.169 -4.177 1.00 0.00 C ATOM 1007 CD1 PHE A 67 3.384 24.350 -3.982 1.00 0.00 C ATOM 1008 CD2 PHE A 67 5.265 23.181 -4.972 1.00 0.00 C ATOM 1009 CE1 PHE A 67 3.812 25.541 -4.579 1.00 0.00 C ATOM 1010 CE2 PHE A 67 5.691 24.373 -5.569 1.00 0.00 C ATOM 1011 CZ PHE A 67 4.966 25.553 -5.372 1.00 0.00 C ATOM 0 H PHE A 67 1.954 19.206 -4.046 1.00 0.00 H new ATOM 0 HA PHE A 67 1.997 21.893 -4.910 1.00 0.00 H new ATOM 0 HB2 PHE A 67 3.168 22.091 -2.579 1.00 0.00 H new ATOM 0 HB3 PHE A 67 4.507 21.241 -3.324 1.00 0.00 H new ATOM 0 HD1 PHE A 67 2.494 24.342 -3.371 1.00 0.00 H new ATOM 0 HD2 PHE A 67 5.826 22.271 -5.124 1.00 0.00 H new ATOM 0 HE1 PHE A 67 3.252 26.452 -4.428 1.00 0.00 H new ATOM 0 HE2 PHE A 67 6.580 24.382 -6.182 1.00 0.00 H new ATOM 0 HZ PHE A 67 5.296 26.473 -5.831 1.00 0.00 H new