USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 297 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 35 LYS NZ :NH3+ -160:sc= -0.0975 (180deg=-0.58) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 MET CE :methyl -119:sc= -1.29! (180deg=-2.21!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 MET CE :methyl 149:sc= -5.49! (180deg=-7.94!) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 ASN :FLIP amide:sc= -5.23! C(o=-7.6!,f=-5.2!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -119:sc= -0.683! (180deg=-3.43!) USER MOD Single : A 65 SER OG : rot 180:sc= -0.328 USER MOD Single : A 66 GLN : amide:sc= -0.737 X(o=-0.74,f=-0.3) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot -140:sc= -2.2! USER MOD ----------------------------------------------------------------- ATOM 146 N LYS A 35 -6.446 -6.973 3.557 1.00 1.11 N ATOM 147 CA LYS A 35 -5.777 -7.659 2.471 1.00 0.99 C ATOM 148 C LYS A 35 -5.310 -6.675 1.424 1.00 0.77 C ATOM 149 O LYS A 35 -4.221 -6.814 0.874 1.00 0.72 O ATOM 150 CB LYS A 35 -6.703 -8.701 1.838 1.00 1.27 C ATOM 151 CG LYS A 35 -8.179 -8.477 2.136 1.00 1.65 C ATOM 152 CD LYS A 35 -8.683 -7.168 1.550 1.00 2.10 C ATOM 153 CE LYS A 35 -10.181 -7.017 1.741 1.00 2.80 C ATOM 154 NZ LYS A 35 -10.934 -8.143 1.129 1.00 3.09 N ATOM 0 HA LYS A 35 -4.906 -8.170 2.881 1.00 0.99 H new ATOM 0 HB2 LYS A 35 -6.556 -8.695 0.758 1.00 1.27 H new ATOM 0 HB3 LYS A 35 -6.417 -9.691 2.194 1.00 1.27 H new ATOM 0 HG2 LYS A 35 -8.761 -9.304 1.730 1.00 1.65 H new ATOM 0 HG3 LYS A 35 -8.336 -8.476 3.215 1.00 1.65 H new ATOM 0 HD2 LYS A 35 -8.168 -6.333 2.025 1.00 2.10 H new ATOM 0 HD3 LYS A 35 -8.444 -7.127 0.487 1.00 2.10 H new ATOM 0 HE2 LYS A 35 -10.408 -6.965 2.806 1.00 2.80 H new ATOM 0 HE3 LYS A 35 -10.510 -6.077 1.299 1.00 2.80 H new ATOM 0 HZ1 LYS A 35 -11.922 -7.857 0.975 1.00 3.09 H new ATOM 0 HZ2 LYS A 35 -10.501 -8.396 0.218 1.00 3.09 H new ATOM 0 HZ3 LYS A 35 -10.907 -8.965 1.765 1.00 3.09 H new ATOM 168 N ARG A 36 -6.123 -5.667 1.167 1.00 0.85 N ATOM 169 CA ARG A 36 -5.805 -4.676 0.181 1.00 0.99 C ATOM 170 C ARG A 36 -4.416 -4.118 0.414 1.00 0.92 C ATOM 171 O ARG A 36 -3.550 -4.196 -0.450 1.00 0.97 O ATOM 172 CB ARG A 36 -6.836 -3.569 0.236 1.00 1.30 C ATOM 173 CG ARG A 36 -6.932 -2.787 -1.055 1.00 2.08 C ATOM 174 CD ARG A 36 -6.395 -1.367 -0.926 1.00 1.96 C ATOM 175 NE ARG A 36 -6.365 -0.668 -2.211 1.00 2.69 N ATOM 176 CZ ARG A 36 -7.173 0.348 -2.520 1.00 3.46 C ATOM 177 NH1 ARG A 36 -8.105 0.747 -1.659 1.00 3.76 N ATOM 178 NH2 ARG A 36 -7.069 0.945 -3.701 1.00 4.32 N ATOM 0 H ARG A 36 -7.016 -5.521 1.638 1.00 0.85 H new ATOM 0 HA ARG A 36 -5.821 -5.136 -0.807 1.00 0.99 H new ATOM 0 HB2 ARG A 36 -7.811 -3.999 0.467 1.00 1.30 H new ATOM 0 HB3 ARG A 36 -6.587 -2.888 1.049 1.00 1.30 H new ATOM 0 HG2 ARG A 36 -6.378 -3.311 -1.834 1.00 2.08 H new ATOM 0 HG3 ARG A 36 -7.973 -2.749 -1.375 1.00 2.08 H new ATOM 0 HD2 ARG A 36 -7.015 -0.808 -0.225 1.00 1.96 H new ATOM 0 HD3 ARG A 36 -5.389 -1.398 -0.507 1.00 1.96 H new ATOM 0 HE ARG A 36 -5.688 -0.975 -2.910 1.00 2.69 H new ATOM 0 HH11 ARG A 36 -8.204 0.276 -0.760 1.00 3.76 H new ATOM 0 HH12 ARG A 36 -8.721 1.524 -1.898 1.00 3.76 H new ATOM 0 HH21 ARG A 36 -6.371 0.627 -4.373 1.00 4.32 H new ATOM 0 HH22 ARG A 36 -7.687 1.722 -3.936 1.00 4.32 H new ATOM 190 N ARG A 37 -4.203 -3.556 1.588 1.00 0.98 N ATOM 191 CA ARG A 37 -2.906 -3.002 1.917 1.00 1.15 C ATOM 192 C ARG A 37 -1.879 -4.114 1.863 1.00 0.98 C ATOM 193 O ARG A 37 -0.788 -3.956 1.321 1.00 1.10 O ATOM 194 CB ARG A 37 -2.935 -2.363 3.300 1.00 1.43 C ATOM 195 CG ARG A 37 -3.857 -1.161 3.382 1.00 1.65 C ATOM 196 CD ARG A 37 -3.245 0.044 2.694 1.00 2.38 C ATOM 197 NE ARG A 37 -2.231 0.689 3.522 1.00 2.87 N ATOM 198 CZ ARG A 37 -2.361 1.910 4.031 1.00 3.44 C ATOM 199 NH1 ARG A 37 -3.427 2.651 3.737 1.00 3.74 N ATOM 200 NH2 ARG A 37 -1.432 2.396 4.836 1.00 4.10 N ATOM 0 H ARG A 37 -4.905 -3.472 2.323 1.00 0.98 H new ATOM 0 HA ARG A 37 -2.643 -2.225 1.199 1.00 1.15 H new ATOM 0 HB2 ARG A 37 -3.252 -3.107 4.031 1.00 1.43 H new ATOM 0 HB3 ARG A 37 -1.925 -2.058 3.574 1.00 1.43 H new ATOM 0 HG2 ARG A 37 -4.814 -1.401 2.919 1.00 1.65 H new ATOM 0 HG3 ARG A 37 -4.059 -0.924 4.427 1.00 1.65 H new ATOM 0 HD2 ARG A 37 -2.798 -0.266 1.749 1.00 2.38 H new ATOM 0 HD3 ARG A 37 -4.029 0.762 2.455 1.00 2.38 H new ATOM 0 HE ARG A 37 -1.374 0.174 3.721 1.00 2.87 H new ATOM 0 HH11 ARG A 37 -4.149 2.282 3.118 1.00 3.74 H new ATOM 0 HH12 ARG A 37 -3.522 3.587 4.130 1.00 3.74 H new ATOM 0 HH21 ARG A 37 -0.613 1.834 5.068 1.00 4.10 H new ATOM 0 HH22 ARG A 37 -1.534 3.333 5.225 1.00 4.10 H new ATOM 212 N GLN A 38 -2.253 -5.255 2.419 1.00 0.83 N ATOM 213 CA GLN A 38 -1.385 -6.414 2.427 1.00 0.84 C ATOM 214 C GLN A 38 -0.983 -6.774 1.019 1.00 0.68 C ATOM 215 O GLN A 38 0.115 -7.270 0.790 1.00 0.73 O ATOM 216 CB GLN A 38 -2.085 -7.593 3.078 1.00 0.91 C ATOM 217 CG GLN A 38 -1.795 -7.707 4.553 1.00 1.48 C ATOM 218 CD GLN A 38 -2.882 -8.445 5.305 1.00 1.79 C ATOM 219 OE1 GLN A 38 -2.825 -9.666 5.465 1.00 2.13 O ATOM 220 NE2 GLN A 38 -3.883 -7.714 5.769 1.00 2.29 N ATOM 0 H GLN A 38 -3.156 -5.400 2.871 1.00 0.83 H new ATOM 0 HA GLN A 38 -0.491 -6.172 3.002 1.00 0.84 H new ATOM 0 HB2 GLN A 38 -3.161 -7.497 2.931 1.00 0.91 H new ATOM 0 HB3 GLN A 38 -1.776 -8.512 2.580 1.00 0.91 H new ATOM 0 HG2 GLN A 38 -0.846 -8.224 4.694 1.00 1.48 H new ATOM 0 HG3 GLN A 38 -1.680 -6.709 4.975 1.00 1.48 H new ATOM 0 HE21 GLN A 38 -3.892 -6.706 5.615 1.00 2.29 H new ATOM 0 HE22 GLN A 38 -4.645 -8.159 6.281 1.00 2.29 H new ATOM 228 N MET A 39 -1.865 -6.501 0.074 1.00 0.59 N ATOM 229 CA MET A 39 -1.584 -6.815 -1.308 1.00 0.57 C ATOM 230 C MET A 39 -0.147 -6.458 -1.596 1.00 0.45 C ATOM 231 O MET A 39 0.589 -7.239 -2.193 1.00 0.46 O ATOM 232 CB MET A 39 -2.534 -6.069 -2.240 1.00 0.72 C ATOM 233 CG MET A 39 -3.969 -6.546 -2.112 1.00 0.86 C ATOM 234 SD MET A 39 -5.144 -5.532 -3.025 1.00 1.35 S ATOM 235 CE MET A 39 -6.670 -6.403 -2.663 1.00 2.17 C ATOM 0 H MET A 39 -2.773 -6.066 0.240 1.00 0.59 H new ATOM 0 HA MET A 39 -1.737 -7.880 -1.483 1.00 0.57 H new ATOM 0 HB2 MET A 39 -2.489 -5.002 -2.022 1.00 0.72 H new ATOM 0 HB3 MET A 39 -2.202 -6.198 -3.270 1.00 0.72 H new ATOM 0 HG2 MET A 39 -4.035 -7.574 -2.467 1.00 0.86 H new ATOM 0 HG3 MET A 39 -4.249 -6.554 -1.059 1.00 0.86 H new ATOM 0 HE1 MET A 39 -7.112 -6.765 -3.592 1.00 2.17 H new ATOM 0 HE2 MET A 39 -6.460 -7.248 -2.008 1.00 2.17 H new ATOM 0 HE3 MET A 39 -7.367 -5.726 -2.169 1.00 2.17 H new ATOM 245 N LEU A 40 0.267 -5.283 -1.154 1.00 0.43 N ATOM 246 CA LEU A 40 1.640 -4.880 -1.326 1.00 0.39 C ATOM 247 C LEU A 40 2.525 -5.997 -0.809 1.00 0.32 C ATOM 248 O LEU A 40 3.341 -6.563 -1.534 1.00 0.33 O ATOM 249 CB LEU A 40 1.903 -3.594 -0.560 1.00 0.51 C ATOM 250 CG LEU A 40 1.261 -2.359 -1.172 1.00 0.73 C ATOM 251 CD1 LEU A 40 1.755 -2.168 -2.588 1.00 1.45 C ATOM 252 CD2 LEU A 40 -0.255 -2.471 -1.150 1.00 0.91 C ATOM 0 H LEU A 40 -0.325 -4.602 -0.679 1.00 0.43 H new ATOM 0 HA LEU A 40 1.854 -4.694 -2.379 1.00 0.39 H new ATOM 0 HB2 LEU A 40 1.538 -3.711 0.460 1.00 0.51 H new ATOM 0 HB3 LEU A 40 2.980 -3.436 -0.497 1.00 0.51 H new ATOM 0 HG LEU A 40 1.545 -1.490 -0.578 1.00 0.73 H new ATOM 0 HD11 LEU A 40 1.290 -1.281 -3.019 1.00 1.45 H new ATOM 0 HD12 LEU A 40 2.838 -2.044 -2.582 1.00 1.45 H new ATOM 0 HD13 LEU A 40 1.494 -3.041 -3.185 1.00 1.45 H new ATOM 0 HD21 LEU A 40 -0.692 -1.576 -1.593 1.00 0.91 H new ATOM 0 HD22 LEU A 40 -0.563 -3.347 -1.721 1.00 0.91 H new ATOM 0 HD23 LEU A 40 -0.598 -2.571 -0.120 1.00 0.91 H new ATOM 260 N LEU A 41 2.313 -6.349 0.448 1.00 0.34 N ATOM 261 CA LEU A 41 3.074 -7.407 1.077 1.00 0.37 C ATOM 262 C LEU A 41 2.996 -8.665 0.240 1.00 0.36 C ATOM 263 O LEU A 41 3.952 -9.426 0.162 1.00 0.45 O ATOM 264 CB LEU A 41 2.549 -7.675 2.485 1.00 0.46 C ATOM 265 CG LEU A 41 3.322 -6.970 3.592 1.00 0.61 C ATOM 266 CD1 LEU A 41 4.437 -7.862 4.107 1.00 0.99 C ATOM 267 CD2 LEU A 41 3.891 -5.660 3.078 1.00 0.91 C ATOM 0 H LEU A 41 1.616 -5.913 1.052 1.00 0.34 H new ATOM 0 HA LEU A 41 4.116 -7.095 1.151 1.00 0.37 H new ATOM 0 HB2 LEU A 41 1.505 -7.366 2.535 1.00 0.46 H new ATOM 0 HB3 LEU A 41 2.573 -8.749 2.670 1.00 0.46 H new ATOM 0 HG LEU A 41 2.640 -6.758 4.415 1.00 0.61 H new ATOM 0 HD11 LEU A 41 4.981 -7.345 4.898 1.00 0.99 H new ATOM 0 HD12 LEU A 41 4.012 -8.784 4.502 1.00 0.99 H new ATOM 0 HD13 LEU A 41 5.120 -8.098 3.291 1.00 0.99 H new ATOM 0 HD21 LEU A 41 4.442 -5.164 3.877 1.00 0.91 H new ATOM 0 HD22 LEU A 41 4.563 -5.858 2.243 1.00 0.91 H new ATOM 0 HD23 LEU A 41 3.077 -5.016 2.744 1.00 0.91 H new ATOM 275 N LYS A 42 1.852 -8.878 -0.382 1.00 0.40 N ATOM 276 CA LYS A 42 1.662 -10.040 -1.236 1.00 0.48 C ATOM 277 C LYS A 42 2.321 -9.800 -2.589 1.00 0.46 C ATOM 278 O LYS A 42 2.649 -10.743 -3.315 1.00 0.55 O ATOM 279 CB LYS A 42 0.173 -10.332 -1.407 1.00 0.59 C ATOM 280 CG LYS A 42 -0.456 -10.960 -0.176 1.00 0.75 C ATOM 281 CD LYS A 42 -0.145 -10.160 1.076 1.00 0.98 C ATOM 282 CE LYS A 42 -0.782 -10.777 2.308 1.00 1.27 C ATOM 283 NZ LYS A 42 0.050 -11.871 2.871 1.00 1.83 N ATOM 0 H LYS A 42 1.040 -8.264 -0.314 1.00 0.40 H new ATOM 0 HA LYS A 42 2.129 -10.907 -0.768 1.00 0.48 H new ATOM 0 HB2 LYS A 42 -0.349 -9.404 -1.641 1.00 0.59 H new ATOM 0 HB3 LYS A 42 0.035 -10.998 -2.258 1.00 0.59 H new ATOM 0 HG2 LYS A 42 -1.536 -11.023 -0.310 1.00 0.75 H new ATOM 0 HG3 LYS A 42 -0.089 -11.980 -0.058 1.00 0.75 H new ATOM 0 HD2 LYS A 42 0.935 -10.104 1.214 1.00 0.98 H new ATOM 0 HD3 LYS A 42 -0.504 -9.138 0.954 1.00 0.98 H new ATOM 0 HE2 LYS A 42 -0.930 -10.007 3.065 1.00 1.27 H new ATOM 0 HE3 LYS A 42 -1.768 -11.165 2.052 1.00 1.27 H new ATOM 0 HZ1 LYS A 42 -0.419 -12.267 3.711 1.00 1.83 H new ATOM 0 HZ2 LYS A 42 0.170 -12.618 2.157 1.00 1.83 H new ATOM 0 HZ3 LYS A 42 0.982 -11.495 3.139 1.00 1.83 H new ATOM 297 N TYR A 43 2.515 -8.529 -2.915 1.00 0.40 N ATOM 298 CA TYR A 43 3.140 -8.132 -4.171 1.00 0.42 C ATOM 299 C TYR A 43 4.656 -8.231 -4.061 1.00 0.42 C ATOM 300 O TYR A 43 5.343 -8.591 -5.020 1.00 0.55 O ATOM 301 CB TYR A 43 2.737 -6.698 -4.536 1.00 0.45 C ATOM 302 CG TYR A 43 1.631 -6.600 -5.564 1.00 0.54 C ATOM 303 CD1 TYR A 43 1.908 -6.647 -6.925 1.00 0.77 C ATOM 304 CD2 TYR A 43 0.303 -6.478 -5.171 1.00 0.71 C ATOM 305 CE1 TYR A 43 0.897 -6.568 -7.865 1.00 0.96 C ATOM 306 CE2 TYR A 43 -0.712 -6.398 -6.107 1.00 0.86 C ATOM 307 CZ TYR A 43 -0.396 -6.396 -7.460 1.00 0.93 C ATOM 308 OH TYR A 43 -1.422 -6.373 -8.384 1.00 1.17 O ATOM 0 H TYR A 43 2.245 -7.746 -2.319 1.00 0.40 H new ATOM 0 HA TYR A 43 2.797 -8.806 -4.956 1.00 0.42 H new ATOM 0 HB2 TYR A 43 2.421 -6.181 -3.630 1.00 0.45 H new ATOM 0 HB3 TYR A 43 3.614 -6.172 -4.913 1.00 0.45 H new ATOM 0 HD1 TYR A 43 2.932 -6.747 -7.255 1.00 0.77 H new ATOM 0 HD2 TYR A 43 0.060 -6.445 -4.119 1.00 0.71 H new ATOM 0 HE1 TYR A 43 1.129 -6.642 -8.917 1.00 0.96 H new ATOM 0 HE2 TYR A 43 -1.742 -6.338 -5.789 1.00 0.86 H new ATOM 0 HH TYR A 43 -2.276 -6.243 -7.921 1.00 1.17 H new ATOM 318 N MET A 44 5.167 -7.894 -2.887 1.00 0.34 N ATOM 319 CA MET A 44 6.594 -7.941 -2.628 1.00 0.40 C ATOM 320 C MET A 44 6.961 -9.191 -1.846 1.00 0.39 C ATOM 321 O MET A 44 7.996 -9.814 -2.091 1.00 0.52 O ATOM 322 CB MET A 44 7.013 -6.698 -1.849 1.00 0.42 C ATOM 323 CG MET A 44 6.096 -6.379 -0.685 1.00 0.44 C ATOM 324 SD MET A 44 5.298 -4.765 -0.854 1.00 0.96 S ATOM 325 CE MET A 44 4.944 -4.718 -2.614 1.00 1.37 C ATOM 0 H MET A 44 4.607 -7.583 -2.093 1.00 0.34 H new ATOM 0 HA MET A 44 7.120 -7.969 -3.582 1.00 0.40 H new ATOM 0 HB2 MET A 44 8.027 -6.837 -1.475 1.00 0.42 H new ATOM 0 HB3 MET A 44 7.038 -5.845 -2.527 1.00 0.42 H new ATOM 0 HG2 MET A 44 5.332 -7.152 -0.606 1.00 0.44 H new ATOM 0 HG3 MET A 44 6.669 -6.402 0.242 1.00 0.44 H new ATOM 0 HE1 MET A 44 4.040 -4.134 -2.788 1.00 1.37 H new ATOM 0 HE2 MET A 44 5.780 -4.258 -3.141 1.00 1.37 H new ATOM 0 HE3 MET A 44 4.797 -5.733 -2.983 1.00 1.37 H new ATOM 335 N GLY A 45 6.107 -9.544 -0.904 1.00 0.32 N ATOM 336 CA GLY A 45 6.337 -10.716 -0.094 1.00 0.40 C ATOM 337 C GLY A 45 7.135 -10.402 1.149 1.00 0.37 C ATOM 338 O GLY A 45 8.001 -11.177 1.549 1.00 0.51 O ATOM 0 H GLY A 45 5.251 -9.035 -0.684 1.00 0.32 H new ATOM 0 HA2 GLY A 45 5.380 -11.152 0.191 1.00 0.40 H new ATOM 0 HA3 GLY A 45 6.865 -11.465 -0.684 1.00 0.40 H new ATOM 342 N GLY A 46 6.847 -9.266 1.762 1.00 0.32 N ATOM 343 CA GLY A 46 7.557 -8.886 2.949 1.00 0.40 C ATOM 344 C GLY A 46 7.464 -7.407 3.183 1.00 0.32 C ATOM 345 O GLY A 46 7.781 -6.611 2.297 1.00 0.30 O ATOM 0 H GLY A 46 6.134 -8.605 1.454 1.00 0.32 H new ATOM 0 HA2 GLY A 46 7.149 -9.420 3.807 1.00 0.40 H new ATOM 0 HA3 GLY A 46 8.603 -9.178 2.860 1.00 0.40 H new ATOM 349 N LEU A 47 7.015 -7.024 4.360 1.00 0.33 N ATOM 350 CA LEU A 47 6.887 -5.619 4.671 1.00 0.32 C ATOM 351 C LEU A 47 8.087 -4.887 4.134 1.00 0.29 C ATOM 352 O LEU A 47 7.957 -3.857 3.496 1.00 0.30 O ATOM 353 CB LEU A 47 6.763 -5.386 6.172 1.00 0.43 C ATOM 354 CG LEU A 47 6.645 -3.919 6.599 1.00 0.67 C ATOM 355 CD1 LEU A 47 5.796 -3.128 5.609 1.00 1.30 C ATOM 356 CD2 LEU A 47 6.052 -3.822 7.994 1.00 1.21 C ATOM 0 H LEU A 47 6.736 -7.659 5.108 1.00 0.33 H new ATOM 0 HA LEU A 47 5.977 -5.242 4.204 1.00 0.32 H new ATOM 0 HB2 LEU A 47 5.888 -5.925 6.536 1.00 0.43 H new ATOM 0 HB3 LEU A 47 7.633 -5.822 6.664 1.00 0.43 H new ATOM 0 HG LEU A 47 7.646 -3.488 6.610 1.00 0.67 H new ATOM 0 HD11 LEU A 47 5.728 -2.090 5.936 1.00 1.30 H new ATOM 0 HD12 LEU A 47 6.256 -3.168 4.622 1.00 1.30 H new ATOM 0 HD13 LEU A 47 4.796 -3.559 5.561 1.00 1.30 H new ATOM 0 HD21 LEU A 47 5.974 -2.774 8.284 1.00 1.21 H new ATOM 0 HD22 LEU A 47 5.061 -4.275 8.000 1.00 1.21 H new ATOM 0 HD23 LEU A 47 6.695 -4.347 8.700 1.00 1.21 H new ATOM 364 N GLN A 48 9.259 -5.419 4.400 1.00 0.36 N ATOM 365 CA GLN A 48 10.472 -4.806 3.893 1.00 0.41 C ATOM 366 C GLN A 48 10.291 -4.506 2.420 1.00 0.36 C ATOM 367 O GLN A 48 10.459 -3.369 1.972 1.00 0.38 O ATOM 368 CB GLN A 48 11.677 -5.721 4.073 1.00 0.57 C ATOM 369 CG GLN A 48 12.948 -5.142 3.488 1.00 0.76 C ATOM 370 CD GLN A 48 14.154 -6.014 3.749 1.00 1.41 C ATOM 371 OE1 GLN A 48 14.482 -6.898 2.952 1.00 2.15 O ATOM 372 NE2 GLN A 48 14.820 -5.780 4.866 1.00 2.02 N ATOM 0 H GLN A 48 9.401 -6.262 4.956 1.00 0.36 H new ATOM 0 HA GLN A 48 10.655 -3.890 4.454 1.00 0.41 H new ATOM 0 HB2 GLN A 48 11.826 -5.912 5.136 1.00 0.57 H new ATOM 0 HB3 GLN A 48 11.471 -6.682 3.602 1.00 0.57 H new ATOM 0 HG2 GLN A 48 12.823 -5.012 2.413 1.00 0.76 H new ATOM 0 HG3 GLN A 48 13.121 -4.152 3.911 1.00 0.76 H new ATOM 0 HE21 GLN A 48 14.514 -5.039 5.497 1.00 2.02 H new ATOM 0 HE22 GLN A 48 15.640 -6.340 5.098 1.00 2.02 H new ATOM 380 N GLY A 49 9.919 -5.542 1.680 1.00 0.44 N ATOM 381 CA GLY A 49 9.701 -5.406 0.256 1.00 0.51 C ATOM 382 C GLY A 49 8.710 -4.310 -0.041 1.00 0.45 C ATOM 383 O GLY A 49 8.675 -3.761 -1.143 1.00 0.55 O ATOM 0 H GLY A 49 9.764 -6.481 2.046 1.00 0.44 H new ATOM 0 HA2 GLY A 49 10.647 -5.189 -0.240 1.00 0.51 H new ATOM 0 HA3 GLY A 49 9.337 -6.349 -0.151 1.00 0.51 H new ATOM 387 N LEU A 50 7.904 -3.996 0.953 1.00 0.37 N ATOM 388 CA LEU A 50 6.913 -2.948 0.832 1.00 0.43 C ATOM 389 C LEU A 50 7.541 -1.611 1.187 1.00 0.40 C ATOM 390 O LEU A 50 7.492 -0.661 0.420 1.00 0.56 O ATOM 391 CB LEU A 50 5.722 -3.226 1.751 1.00 0.46 C ATOM 392 CG LEU A 50 4.894 -1.997 2.110 1.00 0.53 C ATOM 393 CD1 LEU A 50 4.388 -1.314 0.848 1.00 0.70 C ATOM 394 CD2 LEU A 50 3.736 -2.379 3.022 1.00 0.59 C ATOM 0 H LEU A 50 7.918 -4.458 1.862 1.00 0.37 H new ATOM 0 HA LEU A 50 6.555 -2.919 -0.197 1.00 0.43 H new ATOM 0 HB2 LEU A 50 5.072 -3.957 1.270 1.00 0.46 H new ATOM 0 HB3 LEU A 50 6.089 -3.682 2.671 1.00 0.46 H new ATOM 0 HG LEU A 50 5.530 -1.294 2.649 1.00 0.53 H new ATOM 0 HD11 LEU A 50 3.798 -0.438 1.120 1.00 0.70 H new ATOM 0 HD12 LEU A 50 5.236 -1.005 0.236 1.00 0.70 H new ATOM 0 HD13 LEU A 50 3.767 -2.008 0.283 1.00 0.70 H new ATOM 0 HD21 LEU A 50 3.157 -1.489 3.267 1.00 0.59 H new ATOM 0 HD22 LEU A 50 3.095 -3.100 2.514 1.00 0.59 H new ATOM 0 HD23 LEU A 50 4.126 -2.822 3.939 1.00 0.59 H new ATOM 402 N ARG A 51 8.171 -1.568 2.345 1.00 0.31 N ATOM 403 CA ARG A 51 8.796 -0.360 2.825 1.00 0.40 C ATOM 404 C ARG A 51 9.790 0.170 1.809 1.00 0.42 C ATOM 405 O ARG A 51 9.717 1.328 1.404 1.00 0.61 O ATOM 406 CB ARG A 51 9.468 -0.618 4.167 1.00 0.46 C ATOM 407 CG ARG A 51 8.480 -0.875 5.286 1.00 0.70 C ATOM 408 CD ARG A 51 9.031 -0.433 6.628 1.00 0.88 C ATOM 409 NE ARG A 51 8.084 -0.670 7.714 1.00 1.60 N ATOM 410 CZ ARG A 51 8.146 -1.715 8.537 1.00 2.23 C ATOM 411 NH1 ARG A 51 9.079 -2.639 8.363 1.00 2.53 N ATOM 412 NH2 ARG A 51 7.271 -1.838 9.525 1.00 3.08 N ATOM 0 H ARG A 51 8.261 -2.367 2.973 1.00 0.31 H new ATOM 0 HA ARG A 51 8.028 0.401 2.965 1.00 0.40 H new ATOM 0 HB2 ARG A 51 10.134 -1.476 4.074 1.00 0.46 H new ATOM 0 HB3 ARG A 51 10.088 0.240 4.427 1.00 0.46 H new ATOM 0 HG2 ARG A 51 7.550 -0.344 5.081 1.00 0.70 H new ATOM 0 HG3 ARG A 51 8.239 -1.937 5.323 1.00 0.70 H new ATOM 0 HD2 ARG A 51 9.958 -0.968 6.833 1.00 0.88 H new ATOM 0 HD3 ARG A 51 9.277 0.628 6.587 1.00 0.88 H new ATOM 0 HE ARG A 51 7.331 0.004 7.850 1.00 1.60 H new ATOM 0 HH11 ARG A 51 9.749 -2.550 7.599 1.00 2.53 H new ATOM 0 HH12 ARG A 51 9.127 -3.440 8.993 1.00 2.53 H new ATOM 0 HH21 ARG A 51 6.548 -1.131 9.657 1.00 3.08 H new ATOM 0 HH22 ARG A 51 7.321 -2.640 10.154 1.00 3.08 H new ATOM 424 N ASN A 52 10.729 -0.666 1.412 1.00 0.40 N ATOM 425 CA ASN A 52 11.704 -0.263 0.408 1.00 0.51 C ATOM 426 C ASN A 52 10.959 0.177 -0.838 1.00 0.47 C ATOM 427 O ASN A 52 11.526 0.796 -1.744 1.00 0.65 O ATOM 428 CB ASN A 52 12.642 -1.408 0.044 1.00 0.68 C ATOM 429 CG ASN A 52 11.978 -2.391 -0.895 1.00 1.02 C ATOM 430 OD1 ASN A 52 10.847 -2.919 -0.478 1.00 1.76 O flip ATOM 431 ND2 ASN A 52 12.470 -2.668 -1.988 1.00 1.39 N flip ATOM 0 H ASN A 52 10.841 -1.618 1.762 1.00 0.40 H new ATOM 0 HA ASN A 52 12.305 0.550 0.816 1.00 0.51 H new ATOM 0 HB2 ASN A 52 13.542 -1.008 -0.423 1.00 0.68 H new ATOM 0 HB3 ASN A 52 12.956 -1.925 0.951 1.00 0.68 H new ATOM 0 HD21 ASN A 52 13.349 -2.237 -2.276 1.00 1.39 H new ATOM 0 HD22 ASN A 52 11.999 -3.328 -2.607 1.00 1.39 H new ATOM 437 N ALA A 53 9.686 -0.177 -0.882 1.00 0.39 N ATOM 438 CA ALA A 53 8.820 0.182 -1.983 1.00 0.35 C ATOM 439 C ALA A 53 8.044 1.425 -1.618 1.00 0.32 C ATOM 440 O ALA A 53 7.057 1.360 -0.892 1.00 0.50 O ATOM 441 CB ALA A 53 7.855 -0.945 -2.301 1.00 0.38 C ATOM 0 H ALA A 53 9.227 -0.722 -0.152 1.00 0.39 H new ATOM 0 HA ALA A 53 9.432 0.369 -2.865 1.00 0.35 H new ATOM 0 HB1 ALA A 53 7.214 -0.651 -3.132 1.00 0.38 H new ATOM 0 HB2 ALA A 53 8.416 -1.839 -2.574 1.00 0.38 H new ATOM 0 HB3 ALA A 53 7.240 -1.156 -1.426 1.00 0.38 H new ATOM 447 N SER A 54 8.477 2.556 -2.112 1.00 0.27 N ATOM 448 CA SER A 54 7.806 3.776 -1.790 1.00 0.28 C ATOM 449 C SER A 54 6.592 3.913 -2.676 1.00 0.22 C ATOM 450 O SER A 54 6.312 3.042 -3.506 1.00 0.26 O ATOM 451 CB SER A 54 8.763 4.955 -1.945 1.00 0.38 C ATOM 452 OG SER A 54 9.915 4.766 -1.139 1.00 0.86 O ATOM 0 H SER A 54 9.282 2.652 -2.731 1.00 0.27 H new ATOM 0 HA SER A 54 7.474 3.765 -0.752 1.00 0.28 H new ATOM 0 HB2 SER A 54 9.055 5.059 -2.990 1.00 0.38 H new ATOM 0 HB3 SER A 54 8.260 5.879 -1.661 1.00 0.38 H new ATOM 0 HG SER A 54 10.520 5.529 -1.250 1.00 0.86 H new ATOM 458 N VAL A 55 5.884 4.995 -2.504 1.00 0.23 N ATOM 459 CA VAL A 55 4.696 5.246 -3.274 1.00 0.23 C ATOM 460 C VAL A 55 4.893 4.789 -4.708 1.00 0.24 C ATOM 461 O VAL A 55 3.994 4.239 -5.336 1.00 0.28 O ATOM 462 CB VAL A 55 4.382 6.737 -3.249 1.00 0.30 C ATOM 463 CG1 VAL A 55 4.000 7.223 -4.629 1.00 0.37 C ATOM 464 CG2 VAL A 55 3.295 7.036 -2.233 1.00 0.35 C ATOM 0 H VAL A 55 6.112 5.725 -1.829 1.00 0.23 H new ATOM 0 HA VAL A 55 3.866 4.689 -2.839 1.00 0.23 H new ATOM 0 HB VAL A 55 5.278 7.277 -2.944 1.00 0.30 H new ATOM 0 HG11 VAL A 55 3.779 8.290 -4.591 1.00 0.37 H new ATOM 0 HG12 VAL A 55 4.826 7.048 -5.318 1.00 0.37 H new ATOM 0 HG13 VAL A 55 3.119 6.682 -4.974 1.00 0.37 H new ATOM 0 HG21 VAL A 55 3.084 8.105 -2.230 1.00 0.35 H new ATOM 0 HG22 VAL A 55 2.390 6.489 -2.497 1.00 0.35 H new ATOM 0 HG23 VAL A 55 3.629 6.729 -1.242 1.00 0.35 H new ATOM 470 N GLU A 56 6.093 5.010 -5.205 1.00 0.28 N ATOM 471 CA GLU A 56 6.443 4.641 -6.560 1.00 0.36 C ATOM 472 C GLU A 56 6.036 3.209 -6.860 1.00 0.35 C ATOM 473 O GLU A 56 5.319 2.935 -7.825 1.00 0.46 O ATOM 474 CB GLU A 56 7.945 4.781 -6.748 1.00 0.43 C ATOM 475 CG GLU A 56 8.719 4.745 -5.439 1.00 0.55 C ATOM 476 CD GLU A 56 8.952 6.125 -4.877 1.00 1.07 C ATOM 477 OE1 GLU A 56 8.039 6.656 -4.209 1.00 1.90 O ATOM 478 OE2 GLU A 56 10.047 6.686 -5.095 1.00 1.37 O ATOM 0 H GLU A 56 6.851 5.449 -4.682 1.00 0.28 H new ATOM 0 HA GLU A 56 5.912 5.303 -7.243 1.00 0.36 H new ATOM 0 HB2 GLU A 56 8.300 3.979 -7.395 1.00 0.43 H new ATOM 0 HB3 GLU A 56 8.154 5.720 -7.261 1.00 0.43 H new ATOM 0 HG2 GLU A 56 8.171 4.146 -4.711 1.00 0.55 H new ATOM 0 HG3 GLU A 56 9.678 4.253 -5.600 1.00 0.55 H new ATOM 485 N GLU A 57 6.505 2.300 -6.023 1.00 0.29 N ATOM 486 CA GLU A 57 6.227 0.899 -6.185 1.00 0.34 C ATOM 487 C GLU A 57 4.847 0.576 -5.660 1.00 0.30 C ATOM 488 O GLU A 57 4.061 -0.108 -6.311 1.00 0.36 O ATOM 489 CB GLU A 57 7.262 0.099 -5.426 1.00 0.39 C ATOM 490 CG GLU A 57 8.370 -0.446 -6.302 1.00 0.71 C ATOM 491 CD GLU A 57 8.765 0.504 -7.414 1.00 1.09 C ATOM 492 OE1 GLU A 57 9.671 1.337 -7.199 1.00 1.59 O ATOM 493 OE2 GLU A 57 8.181 0.416 -8.514 1.00 1.54 O ATOM 0 H GLU A 57 7.088 2.520 -5.215 1.00 0.29 H new ATOM 0 HA GLU A 57 6.266 0.644 -7.244 1.00 0.34 H new ATOM 0 HB2 GLU A 57 7.699 0.729 -4.651 1.00 0.39 H new ATOM 0 HB3 GLU A 57 6.768 -0.731 -4.921 1.00 0.39 H new ATOM 0 HG2 GLU A 57 9.243 -0.658 -5.685 1.00 0.71 H new ATOM 0 HG3 GLU A 57 8.050 -1.393 -6.737 1.00 0.71 H new ATOM 500 N ILE A 58 4.557 1.069 -4.473 1.00 0.24 N ATOM 501 CA ILE A 58 3.273 0.837 -3.867 1.00 0.24 C ATOM 502 C ILE A 58 2.177 1.257 -4.823 1.00 0.27 C ATOM 503 O ILE A 58 1.069 0.744 -4.791 1.00 0.36 O ATOM 504 CB ILE A 58 3.140 1.622 -2.560 1.00 0.21 C ATOM 505 CG1 ILE A 58 4.039 1.008 -1.489 1.00 0.27 C ATOM 506 CG2 ILE A 58 1.699 1.630 -2.105 1.00 0.26 C ATOM 507 CD1 ILE A 58 4.401 1.963 -0.380 1.00 0.30 C ATOM 0 H ILE A 58 5.197 1.632 -3.913 1.00 0.24 H new ATOM 0 HA ILE A 58 3.182 -0.226 -3.645 1.00 0.24 H new ATOM 0 HB ILE A 58 3.455 2.652 -2.728 1.00 0.21 H new ATOM 0 HG12 ILE A 58 3.537 0.141 -1.060 1.00 0.27 H new ATOM 0 HG13 ILE A 58 4.954 0.647 -1.959 1.00 0.27 H new ATOM 0 HG21 ILE A 58 1.614 2.191 -1.174 1.00 0.26 H new ATOM 0 HG22 ILE A 58 1.079 2.099 -2.869 1.00 0.26 H new ATOM 0 HG23 ILE A 58 1.363 0.606 -1.943 1.00 0.26 H new ATOM 0 HD11 ILE A 58 5.041 1.456 0.342 1.00 0.30 H new ATOM 0 HD12 ILE A 58 4.931 2.819 -0.796 1.00 0.30 H new ATOM 0 HD13 ILE A 58 3.493 2.305 0.117 1.00 0.30 H new ATOM 514 N ALA A 59 2.497 2.203 -5.676 1.00 0.24 N ATOM 515 CA ALA A 59 1.546 2.696 -6.657 1.00 0.28 C ATOM 516 C ALA A 59 1.413 1.716 -7.817 1.00 0.34 C ATOM 517 O ALA A 59 1.163 2.114 -8.954 1.00 0.43 O ATOM 518 CB ALA A 59 1.985 4.060 -7.162 1.00 0.29 C ATOM 0 H ALA A 59 3.413 2.651 -5.713 1.00 0.24 H new ATOM 0 HA ALA A 59 0.570 2.792 -6.181 1.00 0.28 H new ATOM 0 HB1 ALA A 59 1.267 4.424 -7.897 1.00 0.29 H new ATOM 0 HB2 ALA A 59 2.035 4.759 -6.327 1.00 0.29 H new ATOM 0 HB3 ALA A 59 2.968 3.977 -7.625 1.00 0.29 H new ATOM 524 N LYS A 60 1.567 0.429 -7.525 1.00 0.34 N ATOM 525 CA LYS A 60 1.469 -0.598 -8.551 1.00 0.42 C ATOM 526 C LYS A 60 0.475 -1.661 -8.126 1.00 0.42 C ATOM 527 O LYS A 60 0.473 -2.781 -8.645 1.00 0.51 O ATOM 528 CB LYS A 60 2.835 -1.236 -8.816 1.00 0.49 C ATOM 529 CG LYS A 60 3.627 -0.562 -9.919 1.00 0.61 C ATOM 530 CD LYS A 60 4.180 0.783 -9.480 1.00 0.60 C ATOM 531 CE LYS A 60 5.486 1.095 -10.192 1.00 0.75 C ATOM 532 NZ LYS A 60 6.481 0.006 -10.014 1.00 1.10 N ATOM 0 H LYS A 60 1.760 0.075 -6.588 1.00 0.34 H new ATOM 0 HA LYS A 60 1.124 -0.130 -9.473 1.00 0.42 H new ATOM 0 HB2 LYS A 60 3.420 -1.213 -7.897 1.00 0.49 H new ATOM 0 HB3 LYS A 60 2.691 -2.285 -9.075 1.00 0.49 H new ATOM 0 HG2 LYS A 60 4.449 -1.210 -10.224 1.00 0.61 H new ATOM 0 HG3 LYS A 60 2.989 -0.425 -10.792 1.00 0.61 H new ATOM 0 HD2 LYS A 60 3.451 1.566 -9.690 1.00 0.60 H new ATOM 0 HD3 LYS A 60 4.341 0.779 -8.402 1.00 0.60 H new ATOM 0 HE2 LYS A 60 5.295 1.244 -11.255 1.00 0.75 H new ATOM 0 HE3 LYS A 60 5.896 2.029 -9.808 1.00 0.75 H new ATOM 0 HZ1 LYS A 60 7.321 0.379 -9.527 1.00 1.10 H new ATOM 0 HZ2 LYS A 60 6.062 -0.758 -9.446 1.00 1.10 H new ATOM 0 HZ3 LYS A 60 6.758 -0.367 -10.945 1.00 1.10 H new ATOM 546 N VAL A 61 -0.382 -1.293 -7.192 1.00 0.39 N ATOM 547 CA VAL A 61 -1.383 -2.208 -6.678 1.00 0.43 C ATOM 548 C VAL A 61 -2.774 -1.759 -7.127 1.00 0.50 C ATOM 549 O VAL A 61 -2.908 -0.718 -7.767 1.00 0.58 O ATOM 550 CB VAL A 61 -1.303 -2.307 -5.139 1.00 0.43 C ATOM 551 CG1 VAL A 61 -0.906 -3.711 -4.709 1.00 0.54 C ATOM 552 CG2 VAL A 61 -0.308 -1.313 -4.590 1.00 0.35 C ATOM 0 H VAL A 61 -0.405 -0.363 -6.773 1.00 0.39 H new ATOM 0 HA VAL A 61 -1.189 -3.202 -7.081 1.00 0.43 H new ATOM 0 HB VAL A 61 -2.291 -2.079 -4.740 1.00 0.43 H new ATOM 0 HG11 VAL A 61 -0.856 -3.758 -3.621 1.00 0.54 H new ATOM 0 HG12 VAL A 61 -1.647 -4.425 -5.069 1.00 0.54 H new ATOM 0 HG13 VAL A 61 0.069 -3.958 -5.128 1.00 0.54 H new ATOM 0 HG21 VAL A 61 -0.268 -1.400 -3.504 1.00 0.35 H new ATOM 0 HG22 VAL A 61 0.678 -1.517 -5.007 1.00 0.35 H new ATOM 0 HG23 VAL A 61 -0.615 -0.303 -4.862 1.00 0.35 H new ATOM 558 N PRO A 62 -3.821 -2.511 -6.783 1.00 0.56 N ATOM 559 CA PRO A 62 -5.197 -2.205 -7.181 1.00 0.66 C ATOM 560 C PRO A 62 -5.589 -0.779 -6.854 1.00 0.71 C ATOM 561 O PRO A 62 -5.832 -0.440 -5.691 1.00 1.49 O ATOM 562 CB PRO A 62 -6.042 -3.181 -6.360 1.00 0.75 C ATOM 563 CG PRO A 62 -5.119 -3.695 -5.311 1.00 0.72 C ATOM 564 CD PRO A 62 -3.763 -3.692 -5.937 1.00 0.62 C ATOM 0 HA PRO A 62 -5.332 -2.305 -8.258 1.00 0.66 H new ATOM 0 HB2 PRO A 62 -6.905 -2.682 -5.918 1.00 0.75 H new ATOM 0 HB3 PRO A 62 -6.426 -3.991 -6.981 1.00 0.75 H new ATOM 0 HG2 PRO A 62 -5.143 -3.063 -4.423 1.00 0.72 H new ATOM 0 HG3 PRO A 62 -5.403 -4.699 -4.995 1.00 0.72 H new ATOM 0 HD2 PRO A 62 -2.970 -3.621 -5.192 1.00 0.62 H new ATOM 0 HD3 PRO A 62 -3.578 -4.598 -6.514 1.00 0.62 H new ATOM 572 N GLY A 63 -5.633 0.062 -7.871 1.00 0.68 N ATOM 573 CA GLY A 63 -5.999 1.443 -7.668 1.00 0.65 C ATOM 574 C GLY A 63 -4.992 2.166 -6.802 1.00 0.48 C ATOM 575 O GLY A 63 -4.894 3.390 -6.833 1.00 0.52 O ATOM 0 H GLY A 63 -5.421 -0.188 -8.837 1.00 0.68 H new ATOM 0 HA2 GLY A 63 -6.076 1.945 -8.633 1.00 0.65 H new ATOM 0 HA3 GLY A 63 -6.983 1.494 -7.202 1.00 0.65 H new ATOM 579 N ILE A 64 -4.244 1.406 -6.018 1.00 0.39 N ATOM 580 CA ILE A 64 -3.253 1.957 -5.157 1.00 0.30 C ATOM 581 C ILE A 64 -2.268 2.798 -5.923 1.00 0.39 C ATOM 582 O ILE A 64 -1.440 2.300 -6.690 1.00 0.41 O ATOM 583 CB ILE A 64 -2.499 0.860 -4.412 1.00 0.30 C ATOM 584 CG1 ILE A 64 -3.494 -0.024 -3.652 1.00 0.36 C ATOM 585 CG2 ILE A 64 -1.461 1.485 -3.486 1.00 0.30 C ATOM 586 CD1 ILE A 64 -2.897 -0.761 -2.477 1.00 0.42 C ATOM 0 H ILE A 64 -4.320 0.390 -5.973 1.00 0.39 H new ATOM 0 HA ILE A 64 -3.775 2.587 -4.437 1.00 0.30 H new ATOM 0 HB ILE A 64 -1.966 0.224 -5.119 1.00 0.30 H new ATOM 0 HG12 ILE A 64 -4.316 0.597 -3.297 1.00 0.36 H new ATOM 0 HG13 ILE A 64 -3.919 -0.751 -4.344 1.00 0.36 H new ATOM 0 HG21 ILE A 64 -0.925 0.698 -2.956 1.00 0.30 H new ATOM 0 HG22 ILE A 64 -0.755 2.072 -4.074 1.00 0.30 H new ATOM 0 HG23 ILE A 64 -1.960 2.133 -2.765 1.00 0.30 H new ATOM 0 HD11 ILE A 64 -3.668 -1.363 -1.995 1.00 0.42 H new ATOM 0 HD12 ILE A 64 -2.094 -1.411 -2.825 1.00 0.42 H new ATOM 0 HD13 ILE A 64 -2.498 -0.042 -1.761 1.00 0.42 H new ATOM 593 N SER A 65 -2.394 4.076 -5.724 1.00 0.58 N ATOM 594 CA SER A 65 -1.544 5.043 -6.321 1.00 0.80 C ATOM 595 C SER A 65 -1.610 6.235 -5.410 1.00 0.98 C ATOM 596 O SER A 65 -2.264 6.159 -4.373 1.00 1.90 O ATOM 597 CB SER A 65 -2.040 5.373 -7.724 1.00 0.75 C ATOM 598 OG SER A 65 -2.343 4.190 -8.446 1.00 1.17 O ATOM 0 H SER A 65 -3.114 4.479 -5.124 1.00 0.58 H new ATOM 0 HA SER A 65 -0.517 4.694 -6.434 1.00 0.80 H new ATOM 0 HB2 SER A 65 -2.927 6.003 -7.661 1.00 0.75 H new ATOM 0 HB3 SER A 65 -1.280 5.945 -8.257 1.00 0.75 H new ATOM 0 HG SER A 65 -2.661 4.426 -9.342 1.00 1.17 H new ATOM 604 N GLN A 66 -0.918 7.286 -5.747 1.00 0.76 N ATOM 605 CA GLN A 66 -0.945 8.502 -4.952 1.00 0.75 C ATOM 606 C GLN A 66 -1.933 8.380 -3.793 1.00 0.61 C ATOM 607 O GLN A 66 -1.562 8.487 -2.626 1.00 0.69 O ATOM 608 CB GLN A 66 -1.378 9.652 -5.836 1.00 0.79 C ATOM 609 CG GLN A 66 -0.321 10.100 -6.831 1.00 1.07 C ATOM 610 CD GLN A 66 1.046 10.275 -6.197 1.00 1.20 C ATOM 611 OE1 GLN A 66 1.352 11.325 -5.632 1.00 2.04 O ATOM 612 NE2 GLN A 66 1.885 9.260 -6.308 1.00 1.26 N ATOM 0 H GLN A 66 -0.320 7.335 -6.572 1.00 0.76 H new ATOM 0 HA GLN A 66 0.052 8.673 -4.546 1.00 0.75 H new ATOM 0 HB2 GLN A 66 -2.275 9.359 -6.382 1.00 0.79 H new ATOM 0 HB3 GLN A 66 -1.651 10.498 -5.206 1.00 0.79 H new ATOM 0 HG2 GLN A 66 -0.252 9.368 -7.636 1.00 1.07 H new ATOM 0 HG3 GLN A 66 -0.630 11.042 -7.283 1.00 1.07 H new ATOM 0 HE21 GLN A 66 1.593 8.406 -6.784 1.00 1.26 H new ATOM 0 HE22 GLN A 66 2.825 9.330 -5.918 1.00 1.26 H new ATOM 620 N GLY A 67 -3.186 8.123 -4.118 1.00 0.48 N ATOM 621 CA GLY A 67 -4.194 7.996 -3.087 1.00 0.48 C ATOM 622 C GLY A 67 -3.857 6.904 -2.089 1.00 0.41 C ATOM 623 O GLY A 67 -3.654 7.172 -0.913 1.00 0.55 O ATOM 0 H GLY A 67 -3.525 8.000 -5.072 1.00 0.48 H new ATOM 0 HA2 GLY A 67 -4.297 8.946 -2.563 1.00 0.48 H new ATOM 0 HA3 GLY A 67 -5.158 7.780 -3.548 1.00 0.48 H new ATOM 627 N LEU A 68 -3.774 5.675 -2.564 1.00 0.27 N ATOM 628 CA LEU A 68 -3.456 4.540 -1.710 1.00 0.24 C ATOM 629 C LEU A 68 -1.955 4.412 -1.555 1.00 0.19 C ATOM 630 O LEU A 68 -1.449 4.178 -0.465 1.00 0.19 O ATOM 631 CB LEU A 68 -4.046 3.251 -2.305 1.00 0.27 C ATOM 632 CG LEU A 68 -4.664 2.281 -1.296 1.00 0.33 C ATOM 633 CD1 LEU A 68 -3.794 2.141 -0.061 1.00 0.39 C ATOM 634 CD2 LEU A 68 -6.056 2.738 -0.915 1.00 0.42 C ATOM 0 H LEU A 68 -3.923 5.434 -3.544 1.00 0.27 H new ATOM 0 HA LEU A 68 -3.895 4.702 -0.726 1.00 0.24 H new ATOM 0 HB2 LEU A 68 -4.809 3.524 -3.034 1.00 0.27 H new ATOM 0 HB3 LEU A 68 -3.258 2.729 -2.849 1.00 0.27 H new ATOM 0 HG LEU A 68 -4.731 1.301 -1.768 1.00 0.33 H new ATOM 0 HD11 LEU A 68 -4.261 1.445 0.636 1.00 0.39 H new ATOM 0 HD12 LEU A 68 -2.813 1.763 -0.348 1.00 0.39 H new ATOM 0 HD13 LEU A 68 -3.682 3.114 0.418 1.00 0.39 H new ATOM 0 HD21 LEU A 68 -6.484 2.039 -0.197 1.00 0.42 H new ATOM 0 HD22 LEU A 68 -6.003 3.731 -0.468 1.00 0.42 H new ATOM 0 HD23 LEU A 68 -6.684 2.773 -1.805 1.00 0.42 H new ATOM 642 N ALA A 69 -1.249 4.580 -2.653 1.00 0.19 N ATOM 643 CA ALA A 69 0.201 4.489 -2.637 1.00 0.18 C ATOM 644 C ALA A 69 0.760 5.267 -1.456 1.00 0.15 C ATOM 645 O ALA A 69 1.434 4.708 -0.596 1.00 0.20 O ATOM 646 CB ALA A 69 0.798 4.991 -3.945 1.00 0.24 C ATOM 0 H ALA A 69 -1.652 4.780 -3.568 1.00 0.19 H new ATOM 0 HA ALA A 69 0.478 3.440 -2.529 1.00 0.18 H new ATOM 0 HB1 ALA A 69 1.884 4.911 -3.904 1.00 0.24 H new ATOM 0 HB2 ALA A 69 0.421 4.389 -4.772 1.00 0.24 H new ATOM 0 HB3 ALA A 69 0.517 6.033 -4.097 1.00 0.24 H new ATOM 652 N GLU A 70 0.464 6.555 -1.406 1.00 0.18 N ATOM 653 CA GLU A 70 0.938 7.385 -0.313 1.00 0.21 C ATOM 654 C GLU A 70 0.373 6.858 0.993 1.00 0.21 C ATOM 655 O GLU A 70 1.094 6.662 1.969 1.00 0.25 O ATOM 656 CB GLU A 70 0.521 8.839 -0.519 1.00 0.28 C ATOM 657 CG GLU A 70 0.922 9.401 -1.866 1.00 0.39 C ATOM 658 CD GLU A 70 0.840 10.909 -1.919 1.00 0.67 C ATOM 659 OE1 GLU A 70 -0.278 11.457 -1.807 1.00 0.81 O ATOM 660 OE2 GLU A 70 1.895 11.559 -2.094 1.00 1.10 O ATOM 0 H GLU A 70 -0.097 7.045 -2.103 1.00 0.18 H new ATOM 0 HA GLU A 70 2.027 7.347 -0.283 1.00 0.21 H new ATOM 0 HB2 GLU A 70 -0.561 8.917 -0.410 1.00 0.28 H new ATOM 0 HB3 GLU A 70 0.965 9.450 0.267 1.00 0.28 H new ATOM 0 HG2 GLU A 70 1.941 9.089 -2.096 1.00 0.39 H new ATOM 0 HG3 GLU A 70 0.277 8.979 -2.637 1.00 0.39 H new ATOM 667 N LYS A 71 -0.927 6.602 0.987 1.00 0.23 N ATOM 668 CA LYS A 71 -1.613 6.088 2.150 1.00 0.28 C ATOM 669 C LYS A 71 -0.830 4.930 2.741 1.00 0.30 C ATOM 670 O LYS A 71 -0.712 4.791 3.962 1.00 0.41 O ATOM 671 CB LYS A 71 -3.010 5.638 1.743 1.00 0.32 C ATOM 672 CG LYS A 71 -4.021 6.769 1.635 1.00 0.52 C ATOM 673 CD LYS A 71 -3.361 8.131 1.448 1.00 0.42 C ATOM 674 CE LYS A 71 -4.350 9.153 0.913 1.00 0.56 C ATOM 675 NZ LYS A 71 -3.953 10.543 1.253 1.00 1.08 N ATOM 0 H LYS A 71 -1.529 6.746 0.176 1.00 0.23 H new ATOM 0 HA LYS A 71 -1.695 6.868 2.907 1.00 0.28 H new ATOM 0 HB2 LYS A 71 -2.950 5.126 0.782 1.00 0.32 H new ATOM 0 HB3 LYS A 71 -3.372 4.910 2.470 1.00 0.32 H new ATOM 0 HG2 LYS A 71 -4.689 6.575 0.796 1.00 0.52 H new ATOM 0 HG3 LYS A 71 -4.636 6.788 2.534 1.00 0.52 H new ATOM 0 HD2 LYS A 71 -2.957 8.476 2.400 1.00 0.42 H new ATOM 0 HD3 LYS A 71 -2.521 8.039 0.760 1.00 0.42 H new ATOM 0 HE2 LYS A 71 -4.425 9.052 -0.170 1.00 0.56 H new ATOM 0 HE3 LYS A 71 -5.339 8.948 1.322 1.00 0.56 H new ATOM 0 HZ1 LYS A 71 -4.654 11.208 0.869 1.00 1.08 H new ATOM 0 HZ2 LYS A 71 -3.906 10.648 2.287 1.00 1.08 H new ATOM 0 HZ3 LYS A 71 -3.020 10.748 0.841 1.00 1.08 H new ATOM 689 N ILE A 72 -0.301 4.103 1.861 1.00 0.23 N ATOM 690 CA ILE A 72 0.485 2.957 2.272 1.00 0.25 C ATOM 691 C ILE A 72 1.863 3.409 2.697 1.00 0.24 C ATOM 692 O ILE A 72 2.341 3.081 3.785 1.00 0.29 O ATOM 693 CB ILE A 72 0.633 1.946 1.125 1.00 0.25 C ATOM 694 CG1 ILE A 72 -0.736 1.458 0.688 1.00 0.29 C ATOM 695 CG2 ILE A 72 1.517 0.778 1.535 1.00 0.29 C ATOM 696 CD1 ILE A 72 -0.690 0.370 -0.358 1.00 0.34 C ATOM 0 H ILE A 72 -0.402 4.205 0.851 1.00 0.23 H new ATOM 0 HA ILE A 72 -0.032 2.478 3.103 1.00 0.25 H new ATOM 0 HB ILE A 72 1.115 2.444 0.284 1.00 0.25 H new ATOM 0 HG12 ILE A 72 -1.275 1.088 1.560 1.00 0.29 H new ATOM 0 HG13 ILE A 72 -1.304 2.302 0.296 1.00 0.29 H new ATOM 0 HG21 ILE A 72 1.604 0.078 0.704 1.00 0.29 H new ATOM 0 HG22 ILE A 72 2.507 1.147 1.803 1.00 0.29 H new ATOM 0 HG23 ILE A 72 1.075 0.270 2.392 1.00 0.29 H new ATOM 0 HD11 ILE A 72 -1.706 0.073 -0.619 1.00 0.34 H new ATOM 0 HD12 ILE A 72 -0.180 0.741 -1.247 1.00 0.34 H new ATOM 0 HD13 ILE A 72 -0.151 -0.491 0.036 1.00 0.34 H new ATOM 703 N PHE A 73 2.479 4.196 1.837 1.00 0.22 N ATOM 704 CA PHE A 73 3.814 4.694 2.102 1.00 0.25 C ATOM 705 C PHE A 73 3.873 5.256 3.509 1.00 0.31 C ATOM 706 O PHE A 73 4.861 5.094 4.226 1.00 0.41 O ATOM 707 CB PHE A 73 4.196 5.764 1.083 1.00 0.28 C ATOM 708 CG PHE A 73 5.548 6.367 1.331 1.00 0.34 C ATOM 709 CD1 PHE A 73 6.701 5.658 1.045 1.00 0.54 C ATOM 710 CD2 PHE A 73 5.661 7.647 1.844 1.00 0.54 C ATOM 711 CE1 PHE A 73 7.944 6.214 1.271 1.00 0.66 C ATOM 712 CE2 PHE A 73 6.901 8.211 2.072 1.00 0.66 C ATOM 713 CZ PHE A 73 8.045 7.495 1.780 1.00 0.64 C ATOM 0 H PHE A 73 2.078 4.504 0.951 1.00 0.22 H new ATOM 0 HA PHE A 73 4.526 3.873 2.015 1.00 0.25 H new ATOM 0 HB2 PHE A 73 4.179 5.327 0.085 1.00 0.28 H new ATOM 0 HB3 PHE A 73 3.445 6.554 1.098 1.00 0.28 H new ATOM 0 HD1 PHE A 73 6.628 4.659 0.641 1.00 0.54 H new ATOM 0 HD2 PHE A 73 4.769 8.212 2.069 1.00 0.54 H new ATOM 0 HE1 PHE A 73 8.837 5.648 1.050 1.00 0.66 H new ATOM 0 HE2 PHE A 73 6.976 9.209 2.478 1.00 0.66 H new ATOM 0 HZ PHE A 73 9.017 7.935 1.949 1.00 0.64 H new ATOM 723 N TRP A 74 2.801 5.911 3.903 1.00 0.34 N ATOM 724 CA TRP A 74 2.717 6.484 5.228 1.00 0.45 C ATOM 725 C TRP A 74 2.969 5.404 6.276 1.00 0.48 C ATOM 726 O TRP A 74 3.823 5.549 7.149 1.00 0.64 O ATOM 727 CB TRP A 74 1.344 7.123 5.447 1.00 0.59 C ATOM 728 CG TRP A 74 0.991 8.172 4.433 1.00 0.71 C ATOM 729 CD1 TRP A 74 -0.262 8.502 4.011 1.00 0.90 C ATOM 730 CD2 TRP A 74 1.895 9.025 3.715 1.00 0.88 C ATOM 731 NE1 TRP A 74 -0.195 9.498 3.069 1.00 1.04 N ATOM 732 CE2 TRP A 74 1.115 9.840 2.872 1.00 1.04 C ATOM 733 CE3 TRP A 74 3.282 9.184 3.702 1.00 1.09 C ATOM 734 CZ2 TRP A 74 1.677 10.795 2.030 1.00 1.31 C ATOM 735 CZ3 TRP A 74 3.838 10.127 2.862 1.00 1.42 C ATOM 736 CH2 TRP A 74 3.036 10.925 2.036 1.00 1.50 C ATOM 0 H TRP A 74 1.975 6.059 3.323 1.00 0.34 H new ATOM 0 HA TRP A 74 3.478 7.259 5.325 1.00 0.45 H new ATOM 0 HB2 TRP A 74 0.584 6.342 5.427 1.00 0.59 H new ATOM 0 HB3 TRP A 74 1.316 7.569 6.441 1.00 0.59 H new ATOM 0 HD1 TRP A 74 -1.175 8.046 4.366 1.00 0.90 H new ATOM 0 HE1 TRP A 74 -0.994 9.916 2.592 1.00 1.04 H new ATOM 0 HE3 TRP A 74 3.910 8.579 4.339 1.00 1.09 H new ATOM 0 HZ2 TRP A 74 1.059 11.412 1.394 1.00 1.31 H new ATOM 0 HZ3 TRP A 74 4.911 10.252 2.841 1.00 1.42 H new ATOM 0 HH2 TRP A 74 3.501 11.657 1.392 1.00 1.50 H new ATOM 747 N SER A 75 2.254 4.298 6.155 1.00 0.52 N ATOM 748 CA SER A 75 2.390 3.208 7.107 1.00 0.67 C ATOM 749 C SER A 75 3.802 2.641 7.091 1.00 0.76 C ATOM 750 O SER A 75 4.253 2.036 8.067 1.00 1.22 O ATOM 751 CB SER A 75 1.373 2.110 6.798 1.00 0.84 C ATOM 752 OG SER A 75 0.070 2.657 6.682 1.00 1.00 O ATOM 0 H SER A 75 1.577 4.131 5.411 1.00 0.52 H new ATOM 0 HA SER A 75 2.196 3.601 8.105 1.00 0.67 H new ATOM 0 HB2 SER A 75 1.645 1.605 5.871 1.00 0.84 H new ATOM 0 HB3 SER A 75 1.389 1.359 7.588 1.00 0.84 H new ATOM 0 HG SER A 75 -0.577 2.054 7.104 1.00 1.00 H new ATOM 758 N LEU A 76 4.495 2.834 5.979 1.00 0.64 N ATOM 759 CA LEU A 76 5.848 2.347 5.829 1.00 0.84 C ATOM 760 C LEU A 76 6.838 3.094 6.690 1.00 1.07 C ATOM 761 O LEU A 76 7.149 2.716 7.821 1.00 1.45 O ATOM 762 CB LEU A 76 6.311 2.569 4.415 1.00 0.92 C ATOM 763 CG LEU A 76 6.016 1.499 3.410 1.00 0.74 C ATOM 764 CD1 LEU A 76 4.526 1.234 3.314 1.00 1.19 C ATOM 765 CD2 LEU A 76 6.583 1.991 2.109 1.00 1.31 C ATOM 0 H LEU A 76 4.134 3.329 5.164 1.00 0.64 H new ATOM 0 HA LEU A 76 5.818 1.295 6.115 1.00 0.84 H new ATOM 0 HB2 LEU A 76 5.865 3.497 4.058 1.00 0.92 H new ATOM 0 HB3 LEU A 76 7.390 2.722 4.435 1.00 0.92 H new ATOM 0 HG LEU A 76 6.464 0.547 3.694 1.00 0.74 H new ATOM 0 HD11 LEU A 76 4.342 0.453 2.577 1.00 1.19 H new ATOM 0 HD12 LEU A 76 4.150 0.912 4.285 1.00 1.19 H new ATOM 0 HD13 LEU A 76 4.013 2.147 3.011 1.00 1.19 H new ATOM 0 HD21 LEU A 76 6.400 1.251 1.329 1.00 1.31 H new ATOM 0 HD22 LEU A 76 6.105 2.932 1.836 1.00 1.31 H new ATOM 0 HD23 LEU A 76 7.656 2.147 2.216 1.00 1.31 H new