USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 212 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00833) USER MOD Single : A 16 ASN : amide:sc= -0.11 K(o=-0.11,f=-2.2!) USER MOD Single : A 18 LYS NZ :NH3+ -147:sc= 0.0848 (180deg=-0.289) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 121:sc= -0.14 (180deg=-0.701) USER MOD Single : A 29 CYS SG : rot 4:sc= 0.243! USER MOD Single : A 32 ASN : amide:sc= -0.857! K(o=-0.86!,f=-2.5) USER MOD ----------------------------------------------------------------- ATOM 102 N GLY A 7 21.049 -2.338 -3.960 1.00 0.00 N ATOM 103 CA GLY A 7 21.817 -2.143 -2.737 1.00 0.00 C ATOM 104 C GLY A 7 21.717 -0.693 -2.276 1.00 0.00 C ATOM 105 O GLY A 7 21.134 0.141 -2.969 1.00 0.00 O ATOM 0 HA2 GLY A 7 21.445 -2.807 -1.956 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.861 -2.406 -2.909 1.00 0.00 H new ATOM 109 N ARG A 8 22.212 -0.408 -1.075 1.00 0.00 N ATOM 110 CA ARG A 8 22.124 0.936 -0.508 1.00 0.00 C ATOM 111 C ARG A 8 23.498 1.413 -0.049 1.00 0.00 C ATOM 112 O ARG A 8 24.425 0.612 0.066 1.00 0.00 O ATOM 113 CB ARG A 8 21.160 0.946 0.682 1.00 0.00 C ATOM 114 CG ARG A 8 21.492 -0.195 1.652 1.00 0.00 C ATOM 115 CD ARG A 8 21.025 0.146 3.071 1.00 0.00 C ATOM 116 NE ARG A 8 19.572 0.098 3.186 1.00 0.00 N ATOM 117 CZ ARG A 8 18.960 0.530 4.285 1.00 0.00 C ATOM 118 NH1 ARG A 8 19.283 1.686 4.799 1.00 0.00 N ATOM 119 NH2 ARG A 8 18.127 -0.250 4.918 1.00 0.00 N ATOM 0 H ARG A 8 22.678 -1.089 -0.475 1.00 0.00 H new ATOM 0 HA ARG A 8 21.752 1.609 -1.281 1.00 0.00 H new ATOM 0 HB2 ARG A 8 21.223 1.902 1.201 1.00 0.00 H new ATOM 0 HB3 ARG A 8 20.134 0.843 0.328 1.00 0.00 H new ATOM 0 HG2 ARG A 8 21.012 -1.115 1.317 1.00 0.00 H new ATOM 0 HG3 ARG A 8 22.567 -0.378 1.652 1.00 0.00 H new ATOM 0 HD2 ARG A 8 21.470 -0.554 3.779 1.00 0.00 H new ATOM 0 HD3 ARG A 8 21.379 1.141 3.342 1.00 0.00 H new ATOM 0 HE ARG A 8 19.018 -0.272 2.414 1.00 0.00 H new ATOM 0 HH11 ARG A 8 20.004 2.257 4.358 1.00 0.00 H new ATOM 0 HH12 ARG A 8 18.814 2.018 5.642 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.945 -1.191 4.570 1.00 0.00 H new ATOM 0 HH22 ARG A 8 17.658 0.082 5.761 1.00 0.00 H new ATOM 133 N CYS A 9 23.563 2.654 0.430 1.00 0.00 N ATOM 134 CA CYS A 9 24.791 3.190 1.013 1.00 0.00 C ATOM 135 C CYS A 9 24.637 3.279 2.529 1.00 0.00 C ATOM 136 O CYS A 9 23.910 4.146 3.016 1.00 0.00 O ATOM 137 CB CYS A 9 25.080 4.589 0.455 1.00 0.00 C ATOM 138 SG CYS A 9 25.866 4.481 -1.173 1.00 0.00 S ATOM 0 H CYS A 9 22.779 3.307 0.426 1.00 0.00 H new ATOM 0 HA CYS A 9 25.618 2.527 0.760 1.00 0.00 H new ATOM 0 HB2 CYS A 9 24.151 5.154 0.379 1.00 0.00 H new ATOM 0 HB3 CYS A 9 25.729 5.133 1.142 1.00 0.00 H new ATOM 143 N ARG A 10 25.581 2.667 3.237 1.00 0.00 N ATOM 144 CA ARG A 10 25.677 2.831 4.683 1.00 0.00 C ATOM 145 C ARG A 10 27.073 2.460 5.177 1.00 0.00 C ATOM 146 O ARG A 10 27.803 1.728 4.508 1.00 0.00 O ATOM 147 CB ARG A 10 24.629 1.972 5.397 1.00 0.00 C ATOM 148 CG ARG A 10 23.251 2.633 5.324 1.00 0.00 C ATOM 149 CD ARG A 10 22.303 1.942 6.305 1.00 0.00 C ATOM 150 NE ARG A 10 22.760 2.158 7.672 1.00 0.00 N ATOM 151 CZ ARG A 10 22.576 3.324 8.283 1.00 0.00 C ATOM 152 NH1 ARG A 10 21.707 3.425 9.251 1.00 0.00 N ATOM 153 NH2 ARG A 10 23.294 4.359 7.942 1.00 0.00 N ATOM 0 H ARG A 10 26.289 2.054 2.834 1.00 0.00 H new ATOM 0 HA ARG A 10 25.489 3.880 4.914 1.00 0.00 H new ATOM 0 HB2 ARG A 10 24.589 0.983 4.940 1.00 0.00 H new ATOM 0 HB3 ARG A 10 24.916 1.830 6.439 1.00 0.00 H new ATOM 0 HG2 ARG A 10 23.331 3.693 5.564 1.00 0.00 H new ATOM 0 HG3 ARG A 10 22.856 2.565 4.310 1.00 0.00 H new ATOM 0 HD2 ARG A 10 21.293 2.333 6.184 1.00 0.00 H new ATOM 0 HD3 ARG A 10 22.260 0.874 6.091 1.00 0.00 H new ATOM 0 HE ARG A 10 23.229 1.401 8.169 1.00 0.00 H new ATOM 0 HH11 ARG A 10 21.168 2.609 9.540 1.00 0.00 H new ATOM 0 HH12 ARG A 10 21.567 4.320 9.719 1.00 0.00 H new ATOM 0 HH21 ARG A 10 23.996 4.273 7.207 1.00 0.00 H new ATOM 0 HH22 ARG A 10 23.153 5.254 8.410 1.00 0.00 H new ATOM 167 N LYS A 11 27.370 2.844 6.414 1.00 0.00 N ATOM 168 CA LYS A 11 28.622 2.459 7.056 1.00 0.00 C ATOM 169 C LYS A 11 28.708 0.942 7.172 1.00 0.00 C ATOM 170 O LYS A 11 29.761 0.382 7.474 1.00 0.00 O ATOM 171 CB LYS A 11 28.687 3.073 8.458 1.00 0.00 C ATOM 172 CG LYS A 11 28.659 4.608 8.391 1.00 0.00 C ATOM 173 CD LYS A 11 30.013 5.199 8.797 1.00 0.00 C ATOM 174 CE LYS A 11 30.179 5.149 10.320 1.00 0.00 C ATOM 175 NZ LYS A 11 31.608 4.884 10.649 1.00 0.00 N ATOM 0 H LYS A 11 26.760 3.422 6.993 1.00 0.00 H new ATOM 0 HA LYS A 11 29.454 2.821 6.452 1.00 0.00 H new ATOM 0 HB2 LYS A 11 27.847 2.716 9.054 1.00 0.00 H new ATOM 0 HB3 LYS A 11 29.597 2.744 8.961 1.00 0.00 H new ATOM 0 HG2 LYS A 11 28.407 4.927 7.380 1.00 0.00 H new ATOM 0 HG3 LYS A 11 27.879 4.990 9.049 1.00 0.00 H new ATOM 0 HD2 LYS A 11 30.819 4.643 8.318 1.00 0.00 H new ATOM 0 HD3 LYS A 11 30.087 6.230 8.450 1.00 0.00 H new ATOM 0 HE2 LYS A 11 29.860 6.092 10.764 1.00 0.00 H new ATOM 0 HE3 LYS A 11 29.546 4.368 10.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 31.726 4.849 11.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 31.896 3.974 10.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 32.201 5.644 10.258 1.00 0.00 H new ATOM 189 N LYS A 12 27.554 0.302 7.015 1.00 0.00 N ATOM 190 CA LYS A 12 27.435 -1.149 7.118 1.00 0.00 C ATOM 191 C LYS A 12 26.593 -1.651 5.951 1.00 0.00 C ATOM 192 O LYS A 12 26.124 -0.857 5.135 1.00 0.00 O ATOM 193 CB LYS A 12 26.781 -1.521 8.454 1.00 0.00 C ATOM 194 CG LYS A 12 25.827 -0.404 8.881 1.00 0.00 C ATOM 195 CD LYS A 12 24.989 -0.863 10.076 1.00 0.00 C ATOM 196 CE LYS A 12 24.171 0.319 10.600 1.00 0.00 C ATOM 197 NZ LYS A 12 23.130 -0.175 11.543 1.00 0.00 N ATOM 0 H LYS A 12 26.673 0.775 6.812 1.00 0.00 H new ATOM 0 HA LYS A 12 28.421 -1.613 7.080 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.238 -2.461 8.356 1.00 0.00 H new ATOM 0 HB3 LYS A 12 27.545 -1.673 9.216 1.00 0.00 H new ATOM 0 HG2 LYS A 12 26.394 0.489 9.145 1.00 0.00 H new ATOM 0 HG3 LYS A 12 25.175 -0.134 8.051 1.00 0.00 H new ATOM 0 HD2 LYS A 12 24.327 -1.676 9.780 1.00 0.00 H new ATOM 0 HD3 LYS A 12 25.637 -1.250 10.863 1.00 0.00 H new ATOM 0 HE2 LYS A 12 24.824 1.032 11.104 1.00 0.00 H new ATOM 0 HE3 LYS A 12 23.703 0.847 9.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 22.574 0.629 11.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 22.501 -0.839 11.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 23.587 -0.660 12.341 1.00 0.00 H new ATOM 211 N CYS A 13 26.521 -2.968 5.792 1.00 0.00 N ATOM 212 CA CYS A 13 25.782 -3.560 4.681 1.00 0.00 C ATOM 213 C CYS A 13 24.485 -4.189 5.173 1.00 0.00 C ATOM 214 O CYS A 13 24.475 -4.980 6.116 1.00 0.00 O ATOM 215 CB CYS A 13 26.648 -4.614 3.987 1.00 0.00 C ATOM 216 SG CYS A 13 28.177 -3.830 3.420 1.00 0.00 S ATOM 0 H CYS A 13 26.963 -3.644 6.415 1.00 0.00 H new ATOM 0 HA CYS A 13 25.533 -2.774 3.969 1.00 0.00 H new ATOM 0 HB2 CYS A 13 26.874 -5.429 4.674 1.00 0.00 H new ATOM 0 HB3 CYS A 13 26.111 -5.048 3.144 1.00 0.00 H new ATOM 221 N LYS A 14 23.389 -3.753 4.562 1.00 0.00 N ATOM 222 CA LYS A 14 22.064 -4.218 4.951 1.00 0.00 C ATOM 223 C LYS A 14 22.081 -5.727 5.177 1.00 0.00 C ATOM 224 O LYS A 14 23.060 -6.408 4.877 1.00 0.00 O ATOM 225 CB LYS A 14 21.046 -3.808 3.880 1.00 0.00 C ATOM 226 CG LYS A 14 19.772 -4.652 3.959 1.00 0.00 C ATOM 227 CD LYS A 14 18.717 -4.069 3.016 1.00 0.00 C ATOM 228 CE LYS A 14 17.449 -4.925 3.063 1.00 0.00 C ATOM 229 NZ LYS A 14 17.642 -6.144 2.227 1.00 0.00 N ATOM 0 H LYS A 14 23.392 -3.079 3.796 1.00 0.00 H new ATOM 0 HA LYS A 14 21.768 -3.755 5.892 1.00 0.00 H new ATOM 0 HB2 LYS A 14 20.793 -2.755 4.002 1.00 0.00 H new ATOM 0 HB3 LYS A 14 21.494 -3.916 2.892 1.00 0.00 H new ATOM 0 HG2 LYS A 14 19.989 -5.685 3.686 1.00 0.00 H new ATOM 0 HG3 LYS A 14 19.394 -4.665 4.981 1.00 0.00 H new ATOM 0 HD2 LYS A 14 18.485 -3.044 3.304 1.00 0.00 H new ATOM 0 HD3 LYS A 14 19.105 -4.034 1.998 1.00 0.00 H new ATOM 0 HE2 LYS A 14 17.226 -5.208 4.092 1.00 0.00 H new ATOM 0 HE3 LYS A 14 16.597 -4.352 2.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 16.758 -6.692 2.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 17.902 -5.864 1.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 18.401 -6.728 2.634 1.00 0.00 H new ATOM 243 N GLU A 15 21.017 -6.224 5.795 1.00 0.00 N ATOM 244 CA GLU A 15 20.894 -7.647 6.094 1.00 0.00 C ATOM 245 C GLU A 15 21.489 -8.506 4.982 1.00 0.00 C ATOM 246 O GLU A 15 21.014 -8.489 3.845 1.00 0.00 O ATOM 247 CB GLU A 15 19.412 -7.979 6.263 1.00 0.00 C ATOM 248 CG GLU A 15 18.839 -7.164 7.426 1.00 0.00 C ATOM 249 CD GLU A 15 17.317 -7.145 7.352 1.00 0.00 C ATOM 250 OE1 GLU A 15 16.729 -6.241 7.925 1.00 0.00 O ATOM 251 OE2 GLU A 15 16.765 -7.993 6.670 1.00 0.00 O ATOM 0 H GLU A 15 20.223 -5.661 6.100 1.00 0.00 H new ATOM 0 HA GLU A 15 21.445 -7.864 7.009 1.00 0.00 H new ATOM 0 HB2 GLU A 15 18.870 -7.754 5.344 1.00 0.00 H new ATOM 0 HB3 GLU A 15 19.286 -9.045 6.454 1.00 0.00 H new ATOM 0 HG2 GLU A 15 19.159 -7.595 8.375 1.00 0.00 H new ATOM 0 HG3 GLU A 15 19.225 -6.145 7.392 1.00 0.00 H new ATOM 258 N ASN A 16 22.587 -9.183 5.300 1.00 0.00 N ATOM 259 CA ASN A 16 23.221 -10.098 4.358 1.00 0.00 C ATOM 260 C ASN A 16 23.603 -9.379 3.070 1.00 0.00 C ATOM 261 O ASN A 16 23.269 -9.838 1.978 1.00 0.00 O ATOM 262 CB ASN A 16 22.271 -11.245 4.011 1.00 0.00 C ATOM 263 CG ASN A 16 21.881 -12.001 5.276 1.00 0.00 C ATOM 264 OD1 ASN A 16 22.447 -11.756 6.341 1.00 0.00 O ATOM 265 ND2 ASN A 16 21.064 -13.014 5.190 1.00 0.00 N ATOM 0 H ASN A 16 23.057 -9.115 6.203 1.00 0.00 H new ATOM 0 HA ASN A 16 24.121 -10.488 4.834 1.00 0.00 H new ATOM 0 HB2 ASN A 16 21.379 -10.854 3.522 1.00 0.00 H new ATOM 0 HB3 ASN A 16 22.750 -11.924 3.305 1.00 0.00 H new ATOM 0 HD21 ASN A 16 20.894 -13.603 6.005 1.00 0.00 H new ATOM 0 HD22 ASN A 16 20.595 -13.217 4.307 1.00 0.00 H new ATOM 272 N GLU A 17 24.353 -8.289 3.195 1.00 0.00 N ATOM 273 CA GLU A 17 24.786 -7.524 2.030 1.00 0.00 C ATOM 274 C GLU A 17 26.298 -7.328 2.026 1.00 0.00 C ATOM 275 O GLU A 17 26.928 -7.257 3.081 1.00 0.00 O ATOM 276 CB GLU A 17 24.082 -6.162 2.019 1.00 0.00 C ATOM 277 CG GLU A 17 22.579 -6.299 1.740 1.00 0.00 C ATOM 278 CD GLU A 17 22.085 -5.306 0.689 1.00 0.00 C ATOM 279 OE1 GLU A 17 20.901 -5.341 0.398 1.00 0.00 O ATOM 280 OE2 GLU A 17 22.840 -4.425 0.312 1.00 0.00 O ATOM 0 H GLU A 17 24.673 -7.916 4.089 1.00 0.00 H new ATOM 0 HA GLU A 17 24.518 -8.084 1.134 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.230 -5.669 2.980 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.536 -5.524 1.260 1.00 0.00 H new ATOM 0 HG2 GLU A 17 22.366 -7.314 1.404 1.00 0.00 H new ATOM 0 HG3 GLU A 17 22.026 -6.147 2.667 1.00 0.00 H new ATOM 287 N LYS A 18 26.886 -7.366 0.832 1.00 0.00 N ATOM 288 CA LYS A 18 28.336 -7.304 0.681 1.00 0.00 C ATOM 289 C LYS A 18 28.777 -5.866 0.414 1.00 0.00 C ATOM 290 O LYS A 18 28.228 -5.227 -0.483 1.00 0.00 O ATOM 291 CB LYS A 18 28.774 -8.217 -0.469 1.00 0.00 C ATOM 292 CG LYS A 18 27.860 -9.442 -0.563 1.00 0.00 C ATOM 293 CD LYS A 18 27.862 -10.227 0.753 1.00 0.00 C ATOM 294 CE LYS A 18 26.934 -11.446 0.672 1.00 0.00 C ATOM 295 NZ LYS A 18 26.013 -11.430 1.844 1.00 0.00 N ATOM 0 H LYS A 18 26.376 -7.440 -0.048 1.00 0.00 H new ATOM 0 HA LYS A 18 28.807 -7.644 1.603 1.00 0.00 H new ATOM 0 HB2 LYS A 18 28.749 -7.665 -1.409 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.805 -8.537 -0.314 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.844 -9.126 -0.801 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.192 -10.087 -1.377 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.876 -10.553 0.984 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.543 -9.577 1.568 1.00 0.00 H new ATOM 0 HE2 LYS A 18 26.363 -11.424 -0.256 1.00 0.00 H new ATOM 0 HE3 LYS A 18 27.519 -12.366 0.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 25.799 -12.407 2.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 26.466 -10.928 2.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 25.131 -10.944 1.586 1.00 0.00 H new ATOM 309 N PRO A 19 29.796 -5.364 1.065 1.00 0.00 N ATOM 310 CA PRO A 19 30.273 -3.981 0.786 1.00 0.00 C ATOM 311 C PRO A 19 30.652 -3.817 -0.682 1.00 0.00 C ATOM 312 O PRO A 19 31.593 -4.462 -1.144 1.00 0.00 O ATOM 313 CB PRO A 19 31.483 -3.775 1.707 1.00 0.00 C ATOM 314 CG PRO A 19 31.492 -4.902 2.692 1.00 0.00 C ATOM 315 CD PRO A 19 30.469 -5.949 2.238 1.00 0.00 C ATOM 0 HA PRO A 19 29.498 -3.238 0.975 1.00 0.00 H new ATOM 0 HB2 PRO A 19 32.407 -3.762 1.129 1.00 0.00 H new ATOM 0 HB3 PRO A 19 31.415 -2.816 2.221 1.00 0.00 H new ATOM 0 HG2 PRO A 19 32.486 -5.345 2.753 1.00 0.00 H new ATOM 0 HG3 PRO A 19 31.244 -4.537 3.689 1.00 0.00 H new ATOM 0 HD2 PRO A 19 30.958 -6.889 1.981 1.00 0.00 H new ATOM 0 HD3 PRO A 19 29.754 -6.168 3.031 1.00 0.00 H new ATOM 323 N ILE A 20 30.127 -2.772 -1.318 1.00 0.00 N ATOM 324 CA ILE A 20 30.561 -2.423 -2.668 1.00 0.00 C ATOM 325 C ILE A 20 30.609 -0.909 -2.873 1.00 0.00 C ATOM 326 O ILE A 20 30.340 -0.140 -1.950 1.00 0.00 O ATOM 327 CB ILE A 20 29.683 -3.163 -3.695 1.00 0.00 C ATOM 328 CG1 ILE A 20 30.514 -3.531 -4.927 1.00 0.00 C ATOM 329 CG2 ILE A 20 28.444 -2.390 -4.181 1.00 0.00 C ATOM 330 CD1 ILE A 20 29.801 -4.612 -5.742 1.00 0.00 C ATOM 0 H ILE A 20 29.411 -2.160 -0.927 1.00 0.00 H new ATOM 0 HA ILE A 20 31.588 -2.756 -2.820 1.00 0.00 H new ATOM 0 HB ILE A 20 29.320 -4.040 -3.159 1.00 0.00 H new ATOM 0 HG12 ILE A 20 30.674 -2.647 -5.544 1.00 0.00 H new ATOM 0 HG13 ILE A 20 31.497 -3.887 -4.619 1.00 0.00 H new ATOM 0 HG21 ILE A 20 27.895 -2.998 -4.900 1.00 0.00 H new ATOM 0 HG22 ILE A 20 27.800 -2.163 -3.331 1.00 0.00 H new ATOM 0 HG23 ILE A 20 28.758 -1.461 -4.656 1.00 0.00 H new ATOM 0 HD11 ILE A 20 30.402 -4.865 -6.615 1.00 0.00 H new ATOM 0 HD12 ILE A 20 29.664 -5.501 -5.126 1.00 0.00 H new ATOM 0 HD13 ILE A 20 28.828 -4.241 -6.066 1.00 0.00 H new ATOM 342 N GLY A 21 30.953 -0.503 -4.091 1.00 0.00 N ATOM 343 CA GLY A 21 30.993 0.904 -4.473 1.00 0.00 C ATOM 344 C GLY A 21 31.433 1.802 -3.321 1.00 0.00 C ATOM 345 O GLY A 21 32.048 1.335 -2.363 1.00 0.00 O ATOM 0 H GLY A 21 31.212 -1.142 -4.843 1.00 0.00 H new ATOM 0 HA2 GLY A 21 31.677 1.031 -5.312 1.00 0.00 H new ATOM 0 HA3 GLY A 21 30.006 1.214 -4.816 1.00 0.00 H new ATOM 349 N TYR A 22 31.341 3.113 -3.529 1.00 0.00 N ATOM 350 CA TYR A 22 31.842 4.076 -2.554 1.00 0.00 C ATOM 351 C TYR A 22 30.853 5.230 -2.399 1.00 0.00 C ATOM 352 O TYR A 22 30.188 5.621 -3.359 1.00 0.00 O ATOM 353 CB TYR A 22 33.219 4.582 -3.006 1.00 0.00 C ATOM 354 CG TYR A 22 34.203 4.592 -1.858 1.00 0.00 C ATOM 355 CD1 TYR A 22 34.370 5.742 -1.078 1.00 0.00 C ATOM 356 CD2 TYR A 22 34.886 3.415 -1.524 1.00 0.00 C ATOM 357 CE1 TYR A 22 35.247 5.726 0.014 1.00 0.00 C ATOM 358 CE2 TYR A 22 35.764 3.400 -0.434 1.00 0.00 C ATOM 359 CZ TYR A 22 35.945 4.556 0.334 1.00 0.00 C ATOM 360 OH TYR A 22 36.816 4.541 1.406 1.00 0.00 O ATOM 0 H TYR A 22 30.925 3.531 -4.361 1.00 0.00 H new ATOM 0 HA TYR A 22 31.948 3.596 -1.581 1.00 0.00 H new ATOM 0 HB2 TYR A 22 33.597 3.947 -3.807 1.00 0.00 H new ATOM 0 HB3 TYR A 22 33.123 5.588 -3.415 1.00 0.00 H new ATOM 0 HD1 TYR A 22 33.823 6.642 -1.318 1.00 0.00 H new ATOM 0 HD2 TYR A 22 34.735 2.519 -2.108 1.00 0.00 H new ATOM 0 HE1 TYR A 22 35.385 6.617 0.609 1.00 0.00 H new ATOM 0 HE2 TYR A 22 36.302 2.497 -0.186 1.00 0.00 H new ATOM 0 HH TYR A 22 37.217 3.651 1.490 1.00 0.00 H new ATOM 370 N CYS A 23 30.628 5.627 -1.151 1.00 0.00 N ATOM 371 CA CYS A 23 29.631 6.637 -0.803 1.00 0.00 C ATOM 372 C CYS A 23 30.246 7.605 0.207 1.00 0.00 C ATOM 373 O CYS A 23 31.470 7.676 0.326 1.00 0.00 O ATOM 374 CB CYS A 23 28.366 5.969 -0.244 1.00 0.00 C ATOM 375 SG CYS A 23 26.953 6.176 -1.359 1.00 0.00 S ATOM 0 H CYS A 23 31.134 5.256 -0.347 1.00 0.00 H new ATOM 0 HA CYS A 23 29.336 7.194 -1.692 1.00 0.00 H new ATOM 0 HB2 CYS A 23 28.554 4.907 -0.087 1.00 0.00 H new ATOM 0 HB3 CYS A 23 28.128 6.397 0.730 1.00 0.00 H new ATOM 380 N ARG A 24 29.429 8.533 0.696 1.00 0.00 N ATOM 381 CA ARG A 24 29.922 9.673 1.464 1.00 0.00 C ATOM 382 C ARG A 24 30.285 9.256 2.885 1.00 0.00 C ATOM 383 O ARG A 24 30.156 8.078 3.214 1.00 0.00 O ATOM 384 CB ARG A 24 28.823 10.734 1.548 1.00 0.00 C ATOM 385 CG ARG A 24 28.647 11.429 0.196 1.00 0.00 C ATOM 386 CD ARG A 24 27.395 12.305 0.258 1.00 0.00 C ATOM 387 NE ARG A 24 27.298 13.140 -0.933 1.00 0.00 N ATOM 388 CZ ARG A 24 27.918 14.314 -1.002 1.00 0.00 C ATOM 389 NH1 ARG A 24 27.852 15.023 -2.094 1.00 0.00 N ATOM 390 NH2 ARG A 24 28.519 14.797 0.052 1.00 0.00 N ATOM 0 H ARG A 24 28.417 8.518 0.573 1.00 0.00 H new ATOM 0 HA ARG A 24 30.808 10.064 0.964 1.00 0.00 H new ATOM 0 HB2 ARG A 24 27.884 10.271 1.851 1.00 0.00 H new ATOM 0 HB3 ARG A 24 29.076 11.469 2.312 1.00 0.00 H new ATOM 0 HG2 ARG A 24 29.523 12.036 -0.034 1.00 0.00 H new ATOM 0 HG3 ARG A 24 28.553 10.690 -0.600 1.00 0.00 H new ATOM 0 HD2 ARG A 24 26.508 11.677 0.342 1.00 0.00 H new ATOM 0 HD3 ARG A 24 27.427 12.933 1.148 1.00 0.00 H new ATOM 0 HE ARG A 24 26.745 12.818 -1.727 1.00 0.00 H new ATOM 0 HH11 ARG A 24 27.325 14.677 -2.896 1.00 0.00 H new ATOM 0 HH12 ARG A 24 28.328 15.924 -2.147 1.00 0.00 H new ATOM 0 HH21 ARG A 24 28.513 14.274 0.927 1.00 0.00 H new ATOM 0 HH22 ARG A 24 28.995 15.698 -0.000 1.00 0.00 H new ATOM 404 N ASN A 25 31.073 10.110 3.537 1.00 0.00 N ATOM 405 CA ASN A 25 31.457 9.936 4.937 1.00 0.00 C ATOM 406 C ASN A 25 31.600 8.458 5.288 1.00 0.00 C ATOM 407 O ASN A 25 31.265 8.041 6.397 1.00 0.00 O ATOM 408 CB ASN A 25 30.430 10.636 5.841 1.00 0.00 C ATOM 409 CG ASN A 25 31.049 11.803 6.605 1.00 0.00 C ATOM 410 OD1 ASN A 25 32.029 11.626 7.328 1.00 0.00 O ATOM 411 ND2 ASN A 25 30.522 12.993 6.497 1.00 0.00 N ATOM 0 H ASN A 25 31.465 10.947 3.106 1.00 0.00 H new ATOM 0 HA ASN A 25 32.432 10.395 5.099 1.00 0.00 H new ATOM 0 HB2 ASN A 25 29.600 10.998 5.235 1.00 0.00 H new ATOM 0 HB3 ASN A 25 30.018 9.916 6.548 1.00 0.00 H new ATOM 0 HD21 ASN A 25 30.923 13.777 7.012 1.00 0.00 H new ATOM 0 HD22 ASN A 25 29.710 13.139 5.897 1.00 0.00 H new ATOM 418 N GLY A 26 32.429 7.771 4.510 1.00 0.00 N ATOM 419 CA GLY A 26 32.794 6.397 4.836 1.00 0.00 C ATOM 420 C GLY A 26 31.790 5.410 4.252 1.00 0.00 C ATOM 421 O GLY A 26 32.100 4.233 4.075 1.00 0.00 O ATOM 0 H GLY A 26 32.857 8.137 3.659 1.00 0.00 H new ATOM 0 HA2 GLY A 26 33.789 6.180 4.449 1.00 0.00 H new ATOM 0 HA3 GLY A 26 32.840 6.277 5.918 1.00 0.00 H new ATOM 425 N LYS A 27 30.555 5.862 4.059 1.00 0.00 N ATOM 426 CA LYS A 27 29.492 4.943 3.671 1.00 0.00 C ATOM 427 C LYS A 27 29.704 4.495 2.228 1.00 0.00 C ATOM 428 O LYS A 27 30.284 5.233 1.431 1.00 0.00 O ATOM 429 CB LYS A 27 28.116 5.599 3.841 1.00 0.00 C ATOM 430 CG LYS A 27 28.132 6.625 4.983 1.00 0.00 C ATOM 431 CD LYS A 27 26.779 6.665 5.699 1.00 0.00 C ATOM 432 CE LYS A 27 26.889 7.572 6.926 1.00 0.00 C ATOM 433 NZ LYS A 27 25.611 7.525 7.692 1.00 0.00 N ATOM 0 H LYS A 27 30.270 6.836 4.162 1.00 0.00 H new ATOM 0 HA LYS A 27 29.525 4.069 4.321 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.826 6.089 2.912 1.00 0.00 H new ATOM 0 HB3 LYS A 27 27.367 4.834 4.046 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.917 6.371 5.695 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.368 7.613 4.587 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.007 7.037 5.025 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.483 5.660 6.000 1.00 0.00 H new ATOM 0 HE2 LYS A 27 27.717 7.249 7.558 1.00 0.00 H new ATOM 0 HE3 LYS A 27 27.104 8.595 6.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 25.684 8.141 8.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.831 7.853 7.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 25.425 6.548 7.998 1.00 0.00 H new ATOM 447 N LYS A 28 29.549 3.193 2.006 1.00 0.00 N ATOM 448 CA LYS A 28 29.829 2.576 0.712 1.00 0.00 C ATOM 449 C LYS A 28 28.533 1.984 0.171 1.00 0.00 C ATOM 450 O LYS A 28 27.692 1.578 0.972 1.00 0.00 O ATOM 451 CB LYS A 28 30.885 1.477 0.863 1.00 0.00 C ATOM 452 CG LYS A 28 31.953 1.953 1.850 1.00 0.00 C ATOM 453 CD LYS A 28 33.110 0.953 1.889 1.00 0.00 C ATOM 454 CE LYS A 28 33.952 1.193 3.144 1.00 0.00 C ATOM 455 NZ LYS A 28 33.161 0.804 4.345 1.00 0.00 N ATOM 0 H LYS A 28 29.226 2.536 2.717 1.00 0.00 H new ATOM 0 HA LYS A 28 30.216 3.326 0.022 1.00 0.00 H new ATOM 0 HB2 LYS A 28 30.424 0.557 1.221 1.00 0.00 H new ATOM 0 HB3 LYS A 28 31.337 1.252 -0.103 1.00 0.00 H new ATOM 0 HG2 LYS A 28 32.320 2.936 1.555 1.00 0.00 H new ATOM 0 HG3 LYS A 28 31.520 2.060 2.844 1.00 0.00 H new ATOM 0 HD2 LYS A 28 32.724 -0.066 1.887 1.00 0.00 H new ATOM 0 HD3 LYS A 28 33.728 1.061 0.998 1.00 0.00 H new ATOM 0 HE2 LYS A 28 34.873 0.611 3.096 1.00 0.00 H new ATOM 0 HE3 LYS A 28 34.241 2.242 3.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 33.667 0.061 4.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 33.032 1.633 4.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 32.231 0.446 4.047 1.00 0.00 H new ATOM 469 N CYS A 29 28.544 1.548 -1.084 1.00 0.00 N ATOM 470 CA CYS A 29 27.353 0.902 -1.622 1.00 0.00 C ATOM 471 C CYS A 29 27.486 -0.587 -1.357 1.00 0.00 C ATOM 472 O CYS A 29 28.357 -1.254 -1.900 1.00 0.00 O ATOM 473 CB CYS A 29 27.258 1.070 -3.141 1.00 0.00 C ATOM 474 SG CYS A 29 26.525 2.676 -3.529 1.00 0.00 S ATOM 0 H CYS A 29 29.332 1.625 -1.727 1.00 0.00 H new ATOM 0 HA CYS A 29 26.475 1.348 -1.155 1.00 0.00 H new ATOM 0 HB2 CYS A 29 28.249 0.994 -3.588 1.00 0.00 H new ATOM 0 HB3 CYS A 29 26.653 0.270 -3.568 1.00 0.00 H new ATOM 0 HG CYS A 29 26.319 3.336 -2.428 1.00 0.00 H new ATOM 479 N CYS A 30 26.705 -1.109 -0.427 1.00 0.00 N ATOM 480 CA CYS A 30 26.728 -2.552 -0.253 1.00 0.00 C ATOM 481 C CYS A 30 25.765 -3.191 -1.244 1.00 0.00 C ATOM 482 O CYS A 30 24.549 -3.128 -1.066 1.00 0.00 O ATOM 483 CB CYS A 30 26.313 -2.879 1.181 1.00 0.00 C ATOM 484 SG CYS A 30 27.527 -2.233 2.362 1.00 0.00 S ATOM 0 H CYS A 30 26.079 -0.590 0.189 1.00 0.00 H new ATOM 0 HA CYS A 30 27.729 -2.943 -0.435 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.333 -2.450 1.388 1.00 0.00 H new ATOM 0 HB3 CYS A 30 26.220 -3.958 1.301 1.00 0.00 H new ATOM 489 N VAL A 31 26.319 -4.000 -2.142 1.00 0.00 N ATOM 490 CA VAL A 31 25.499 -4.713 -3.113 1.00 0.00 C ATOM 491 C VAL A 31 25.063 -6.026 -2.477 1.00 0.00 C ATOM 492 O VAL A 31 25.882 -6.886 -2.151 1.00 0.00 O ATOM 493 CB VAL A 31 26.282 -4.945 -4.415 1.00 0.00 C ATOM 494 CG1 VAL A 31 26.019 -6.328 -5.017 1.00 0.00 C ATOM 495 CG2 VAL A 31 25.879 -3.904 -5.462 1.00 0.00 C ATOM 0 H VAL A 31 27.321 -4.176 -2.217 1.00 0.00 H new ATOM 0 HA VAL A 31 24.619 -4.126 -3.378 1.00 0.00 H new ATOM 0 HB VAL A 31 27.338 -4.864 -4.158 1.00 0.00 H new ATOM 0 HG11 VAL A 31 26.596 -6.441 -5.935 1.00 0.00 H new ATOM 0 HG12 VAL A 31 26.316 -7.097 -4.305 1.00 0.00 H new ATOM 0 HG13 VAL A 31 24.957 -6.432 -5.241 1.00 0.00 H new ATOM 0 HG21 VAL A 31 26.439 -4.077 -6.381 1.00 0.00 H new ATOM 0 HG22 VAL A 31 24.812 -3.988 -5.666 1.00 0.00 H new ATOM 0 HG23 VAL A 31 26.099 -2.905 -5.085 1.00 0.00 H new ATOM 505 N ASN A 32 23.749 -6.174 -2.373 1.00 0.00 N ATOM 506 CA ASN A 32 23.176 -7.309 -1.666 1.00 0.00 C ATOM 507 C ASN A 32 23.826 -8.606 -2.135 1.00 0.00 C ATOM 508 O ASN A 32 24.382 -9.293 -1.294 1.00 0.00 O ATOM 509 CB ASN A 32 21.667 -7.344 -1.911 1.00 0.00 C ATOM 510 CG ASN A 32 20.977 -8.171 -0.831 1.00 0.00 C ATOM 511 OD1 ASN A 32 21.300 -9.344 -0.650 1.00 0.00 O ATOM 512 ND2 ASN A 32 20.132 -7.592 -0.022 1.00 0.00 N ATOM 513 OXT ASN A 32 23.987 -8.748 -3.335 1.00 0.00 O ATOM 0 H ASN A 32 23.065 -5.527 -2.766 1.00 0.00 H new ATOM 0 HA ASN A 32 23.363 -7.204 -0.597 1.00 0.00 H new ATOM 0 HB2 ASN A 32 21.268 -6.330 -1.913 1.00 0.00 H new ATOM 0 HB3 ASN A 32 21.460 -7.770 -2.893 1.00 0.00 H new ATOM 0 HD21 ASN A 32 19.738 -8.112 0.762 1.00 0.00 H new ATOM 0 HD22 ASN A 32 19.865 -6.619 -0.174 1.00 0.00 H new