USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.522 X(o=-0.52,f=-0.24) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.139) USER MOD Single : A 29 CYS SG : rot 8:sc= 0.322 USER MOD Single : A 32 ASN : amide:sc= -0.501 K(o=-0.5,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 102 N GLY A 7 21.028 -2.263 -4.093 1.00 0.00 N ATOM 103 CA GLY A 7 21.705 -2.145 -2.805 1.00 0.00 C ATOM 104 C GLY A 7 21.470 -0.765 -2.201 1.00 0.00 C ATOM 105 O GLY A 7 20.776 0.062 -2.791 1.00 0.00 O ATOM 0 HA2 GLY A 7 21.339 -2.913 -2.124 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.774 -2.315 -2.933 1.00 0.00 H new ATOM 109 N ARG A 8 22.173 -0.464 -1.113 1.00 0.00 N ATOM 110 CA ARG A 8 22.087 0.854 -0.491 1.00 0.00 C ATOM 111 C ARG A 8 23.471 1.345 -0.075 1.00 0.00 C ATOM 112 O ARG A 8 24.423 0.566 -0.048 1.00 0.00 O ATOM 113 CB ARG A 8 21.179 0.800 0.742 1.00 0.00 C ATOM 114 CG ARG A 8 21.635 -0.303 1.708 1.00 0.00 C ATOM 115 CD ARG A 8 21.434 0.139 3.161 1.00 0.00 C ATOM 116 NE ARG A 8 20.016 0.336 3.446 1.00 0.00 N ATOM 117 CZ ARG A 8 19.601 1.291 4.273 1.00 0.00 C ATOM 118 NH1 ARG A 8 18.624 1.057 5.107 1.00 0.00 N ATOM 119 NH2 ARG A 8 20.224 2.437 4.306 1.00 0.00 N ATOM 0 H ARG A 8 22.806 -1.112 -0.645 1.00 0.00 H new ATOM 0 HA ARG A 8 21.668 1.546 -1.222 1.00 0.00 H new ATOM 0 HB2 ARG A 8 21.192 1.764 1.251 1.00 0.00 H new ATOM 0 HB3 ARG A 8 20.150 0.617 0.433 1.00 0.00 H new ATOM 0 HG2 ARG A 8 21.071 -1.216 1.518 1.00 0.00 H new ATOM 0 HG3 ARG A 8 22.686 -0.535 1.534 1.00 0.00 H new ATOM 0 HD2 ARG A 8 21.845 -0.612 3.836 1.00 0.00 H new ATOM 0 HD3 ARG A 8 21.979 1.065 3.344 1.00 0.00 H new ATOM 0 HE ARG A 8 19.329 -0.272 3.001 1.00 0.00 H new ATOM 0 HH11 ARG A 8 18.177 0.140 5.125 1.00 0.00 H new ATOM 0 HH12 ARG A 8 18.307 1.791 5.740 1.00 0.00 H new ATOM 0 HH21 ARG A 8 21.027 2.599 3.698 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.908 3.171 4.939 1.00 0.00 H new ATOM 133 N CYS A 9 23.526 2.563 0.462 1.00 0.00 N ATOM 134 CA CYS A 9 24.768 3.115 0.997 1.00 0.00 C ATOM 135 C CYS A 9 24.704 3.123 2.522 1.00 0.00 C ATOM 136 O CYS A 9 23.862 3.800 3.112 1.00 0.00 O ATOM 137 CB CYS A 9 24.982 4.538 0.464 1.00 0.00 C ATOM 138 SG CYS A 9 25.988 4.507 -1.043 1.00 0.00 S ATOM 0 H CYS A 9 22.723 3.187 0.538 1.00 0.00 H new ATOM 0 HA CYS A 9 25.607 2.497 0.679 1.00 0.00 H new ATOM 0 HB2 CYS A 9 24.019 5.003 0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 9 25.473 5.147 1.223 1.00 0.00 H new ATOM 143 N ARG A 10 25.709 2.514 3.145 1.00 0.00 N ATOM 144 CA ARG A 10 25.857 2.547 4.597 1.00 0.00 C ATOM 145 C ARG A 10 27.295 2.191 4.969 1.00 0.00 C ATOM 146 O ARG A 10 27.910 1.349 4.314 1.00 0.00 O ATOM 147 CB ARG A 10 24.858 1.573 5.239 1.00 0.00 C ATOM 148 CG ARG A 10 23.709 2.317 5.928 1.00 0.00 C ATOM 149 CD ARG A 10 24.238 3.169 7.089 1.00 0.00 C ATOM 150 NE ARG A 10 23.297 3.140 8.203 1.00 0.00 N ATOM 151 CZ ARG A 10 23.386 4.020 9.195 1.00 0.00 C ATOM 152 NH1 ARG A 10 23.798 3.639 10.373 1.00 0.00 N ATOM 153 NH2 ARG A 10 23.046 5.263 8.993 1.00 0.00 N ATOM 0 H ARG A 10 26.438 1.988 2.663 1.00 0.00 H new ATOM 0 HA ARG A 10 25.644 3.548 4.972 1.00 0.00 H new ATOM 0 HB2 ARG A 10 24.455 0.908 4.475 1.00 0.00 H new ATOM 0 HB3 ARG A 10 25.375 0.947 5.966 1.00 0.00 H new ATOM 0 HG2 ARG A 10 23.196 2.953 5.207 1.00 0.00 H new ATOM 0 HG3 ARG A 10 22.976 1.601 6.300 1.00 0.00 H new ATOM 0 HD2 ARG A 10 25.208 2.793 7.413 1.00 0.00 H new ATOM 0 HD3 ARG A 10 24.389 4.196 6.757 1.00 0.00 H new ATOM 0 HE ARG A 10 22.560 2.435 8.221 1.00 0.00 H new ATOM 0 HH11 ARG A 10 24.052 2.664 10.534 1.00 0.00 H new ATOM 0 HH12 ARG A 10 23.866 4.316 11.133 1.00 0.00 H new ATOM 0 HH21 ARG A 10 22.713 5.558 8.075 1.00 0.00 H new ATOM 0 HH22 ARG A 10 23.113 5.940 9.753 1.00 0.00 H new ATOM 167 N LYS A 11 27.759 2.675 6.119 1.00 0.00 N ATOM 168 CA LYS A 11 29.057 2.253 6.639 1.00 0.00 C ATOM 169 C LYS A 11 29.082 0.741 6.826 1.00 0.00 C ATOM 170 O LYS A 11 30.145 0.127 6.914 1.00 0.00 O ATOM 171 CB LYS A 11 29.352 2.920 7.984 1.00 0.00 C ATOM 172 CG LYS A 11 29.609 4.414 7.778 1.00 0.00 C ATOM 173 CD LYS A 11 30.031 5.045 9.108 1.00 0.00 C ATOM 174 CE LYS A 11 30.308 6.535 8.903 1.00 0.00 C ATOM 175 NZ LYS A 11 30.711 7.146 10.200 1.00 0.00 N ATOM 0 H LYS A 11 27.264 3.350 6.701 1.00 0.00 H new ATOM 0 HA LYS A 11 29.817 2.552 5.917 1.00 0.00 H new ATOM 0 HB2 LYS A 11 28.512 2.777 8.663 1.00 0.00 H new ATOM 0 HB3 LYS A 11 30.220 2.453 8.449 1.00 0.00 H new ATOM 0 HG2 LYS A 11 30.388 4.561 7.030 1.00 0.00 H new ATOM 0 HG3 LYS A 11 28.709 4.901 7.401 1.00 0.00 H new ATOM 0 HD2 LYS A 11 29.246 4.910 9.852 1.00 0.00 H new ATOM 0 HD3 LYS A 11 30.922 4.548 9.491 1.00 0.00 H new ATOM 0 HE2 LYS A 11 31.097 6.671 8.163 1.00 0.00 H new ATOM 0 HE3 LYS A 11 29.419 7.032 8.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 30.900 8.159 10.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 29.944 7.027 10.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 31.571 6.678 10.552 1.00 0.00 H new ATOM 189 N LYS A 12 27.894 0.149 6.780 1.00 0.00 N ATOM 190 CA LYS A 12 27.741 -1.298 6.856 1.00 0.00 C ATOM 191 C LYS A 12 26.764 -1.755 5.781 1.00 0.00 C ATOM 192 O LYS A 12 26.307 -0.947 4.972 1.00 0.00 O ATOM 193 CB LYS A 12 27.196 -1.681 8.232 1.00 0.00 C ATOM 194 CG LYS A 12 28.305 -1.532 9.274 1.00 0.00 C ATOM 195 CD LYS A 12 27.707 -1.570 10.683 1.00 0.00 C ATOM 196 CE LYS A 12 26.842 -0.332 10.943 1.00 0.00 C ATOM 197 NZ LYS A 12 26.908 0.014 12.391 1.00 0.00 N ATOM 0 H LYS A 12 27.014 0.656 6.689 1.00 0.00 H new ATOM 0 HA LYS A 12 28.708 -1.777 6.702 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.350 -1.044 8.491 1.00 0.00 H new ATOM 0 HB3 LYS A 12 26.830 -2.708 8.218 1.00 0.00 H new ATOM 0 HG2 LYS A 12 29.035 -2.333 9.158 1.00 0.00 H new ATOM 0 HG3 LYS A 12 28.836 -0.593 9.120 1.00 0.00 H new ATOM 0 HD2 LYS A 12 27.105 -2.471 10.803 1.00 0.00 H new ATOM 0 HD3 LYS A 12 28.508 -1.621 11.421 1.00 0.00 H new ATOM 0 HE2 LYS A 12 27.193 0.505 10.340 1.00 0.00 H new ATOM 0 HE3 LYS A 12 25.810 -0.526 10.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 26.323 0.854 12.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 26.554 -0.785 12.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 27.894 0.215 12.655 1.00 0.00 H new ATOM 211 N CYS A 13 26.634 -3.068 5.634 1.00 0.00 N ATOM 212 CA CYS A 13 25.806 -3.633 4.576 1.00 0.00 C ATOM 213 C CYS A 13 24.526 -4.222 5.152 1.00 0.00 C ATOM 214 O CYS A 13 24.551 -4.987 6.116 1.00 0.00 O ATOM 215 CB CYS A 13 26.618 -4.701 3.842 1.00 0.00 C ATOM 216 SG CYS A 13 28.151 -3.936 3.263 1.00 0.00 S ATOM 0 H CYS A 13 27.089 -3.759 6.231 1.00 0.00 H new ATOM 0 HA CYS A 13 25.516 -2.850 3.875 1.00 0.00 H new ATOM 0 HB2 CYS A 13 26.836 -5.537 4.506 1.00 0.00 H new ATOM 0 HB3 CYS A 13 26.050 -5.101 3.002 1.00 0.00 H new ATOM 221 N LYS A 14 23.409 -3.746 4.613 1.00 0.00 N ATOM 222 CA LYS A 14 22.094 -4.158 5.089 1.00 0.00 C ATOM 223 C LYS A 14 22.075 -5.663 5.331 1.00 0.00 C ATOM 224 O LYS A 14 23.024 -6.368 4.988 1.00 0.00 O ATOM 225 CB LYS A 14 21.034 -3.719 4.071 1.00 0.00 C ATOM 226 CG LYS A 14 19.742 -4.526 4.227 1.00 0.00 C ATOM 227 CD LYS A 14 18.662 -3.943 3.312 1.00 0.00 C ATOM 228 CE LYS A 14 17.404 -4.805 3.416 1.00 0.00 C ATOM 229 NZ LYS A 14 16.364 -4.282 2.485 1.00 0.00 N ATOM 0 H LYS A 14 23.388 -3.074 3.846 1.00 0.00 H new ATOM 0 HA LYS A 14 21.867 -3.679 6.041 1.00 0.00 H new ATOM 0 HB2 LYS A 14 20.820 -2.658 4.201 1.00 0.00 H new ATOM 0 HB3 LYS A 14 21.423 -3.844 3.061 1.00 0.00 H new ATOM 0 HG2 LYS A 14 19.921 -5.571 3.976 1.00 0.00 H new ATOM 0 HG3 LYS A 14 19.408 -4.500 5.264 1.00 0.00 H new ATOM 0 HD2 LYS A 14 18.439 -2.915 3.600 1.00 0.00 H new ATOM 0 HD3 LYS A 14 19.016 -3.916 2.281 1.00 0.00 H new ATOM 0 HE2 LYS A 14 17.639 -5.841 3.171 1.00 0.00 H new ATOM 0 HE3 LYS A 14 17.028 -4.797 4.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.508 -4.869 2.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 16.133 -3.300 2.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 16.724 -4.312 1.510 1.00 0.00 H new ATOM 243 N GLU A 15 21.034 -6.135 6.008 1.00 0.00 N ATOM 244 CA GLU A 15 20.907 -7.554 6.321 1.00 0.00 C ATOM 245 C GLU A 15 21.473 -8.432 5.208 1.00 0.00 C ATOM 246 O GLU A 15 20.927 -8.489 4.106 1.00 0.00 O ATOM 247 CB GLU A 15 19.434 -7.900 6.545 1.00 0.00 C ATOM 248 CG GLU A 15 18.977 -7.364 7.903 1.00 0.00 C ATOM 249 CD GLU A 15 17.506 -7.698 8.122 1.00 0.00 C ATOM 250 OE1 GLU A 15 17.016 -7.444 9.210 1.00 0.00 O ATOM 251 OE2 GLU A 15 16.870 -8.118 7.168 1.00 0.00 O ATOM 0 H GLU A 15 20.267 -5.557 6.350 1.00 0.00 H new ATOM 0 HA GLU A 15 21.481 -7.749 7.227 1.00 0.00 H new ATOM 0 HB2 GLU A 15 18.825 -7.470 5.750 1.00 0.00 H new ATOM 0 HB3 GLU A 15 19.294 -8.980 6.504 1.00 0.00 H new ATOM 0 HG2 GLU A 15 19.581 -7.801 8.698 1.00 0.00 H new ATOM 0 HG3 GLU A 15 19.125 -6.285 7.947 1.00 0.00 H new ATOM 258 N ASN A 16 22.618 -9.045 5.487 1.00 0.00 N ATOM 259 CA ASN A 16 23.205 -10.022 4.578 1.00 0.00 C ATOM 260 C ASN A 16 23.555 -9.386 3.236 1.00 0.00 C ATOM 261 O ASN A 16 23.123 -9.871 2.190 1.00 0.00 O ATOM 262 CB ASN A 16 22.221 -11.170 4.341 1.00 0.00 C ATOM 263 CG ASN A 16 21.533 -11.548 5.648 1.00 0.00 C ATOM 264 OD1 ASN A 16 20.321 -11.763 5.669 1.00 0.00 O ATOM 265 ND2 ASN A 16 22.224 -11.588 6.755 1.00 0.00 N ATOM 0 H ASN A 16 23.159 -8.882 6.337 1.00 0.00 H new ATOM 0 HA ASN A 16 24.118 -10.399 5.038 1.00 0.00 H new ATOM 0 HB2 ASN A 16 21.477 -10.875 3.601 1.00 0.00 H new ATOM 0 HB3 ASN A 16 22.748 -12.033 3.935 1.00 0.00 H new ATOM 0 HD21 ASN A 16 21.760 -11.798 7.639 1.00 0.00 H new ATOM 0 HD22 ASN A 16 23.228 -11.410 6.736 1.00 0.00 H new ATOM 272 N GLU A 17 24.237 -8.245 3.273 1.00 0.00 N ATOM 273 CA GLU A 17 24.582 -7.520 2.054 1.00 0.00 C ATOM 274 C GLU A 17 26.095 -7.377 1.914 1.00 0.00 C ATOM 275 O GLU A 17 26.818 -7.336 2.910 1.00 0.00 O ATOM 276 CB GLU A 17 23.913 -6.140 2.078 1.00 0.00 C ATOM 277 CG GLU A 17 22.396 -6.236 1.861 1.00 0.00 C ATOM 278 CD GLU A 17 21.891 -5.184 0.875 1.00 0.00 C ATOM 279 OE1 GLU A 17 20.721 -4.847 0.957 1.00 0.00 O ATOM 280 OE2 GLU A 17 22.637 -4.814 -0.016 1.00 0.00 O ATOM 0 H GLU A 17 24.561 -7.803 4.133 1.00 0.00 H new ATOM 0 HA GLU A 17 24.221 -8.083 1.194 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.113 -5.656 3.034 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.351 -5.510 1.304 1.00 0.00 H new ATOM 0 HG2 GLU A 17 22.145 -7.230 1.491 1.00 0.00 H new ATOM 0 HG3 GLU A 17 21.885 -6.113 2.816 1.00 0.00 H new ATOM 287 N LYS A 18 26.576 -7.450 0.675 1.00 0.00 N ATOM 288 CA LYS A 18 28.008 -7.408 0.400 1.00 0.00 C ATOM 289 C LYS A 18 28.475 -5.955 0.290 1.00 0.00 C ATOM 290 O LYS A 18 27.973 -5.243 -0.578 1.00 0.00 O ATOM 291 CB LYS A 18 28.280 -8.167 -0.907 1.00 0.00 C ATOM 292 CG LYS A 18 28.757 -9.595 -0.627 1.00 0.00 C ATOM 293 CD LYS A 18 27.674 -10.380 0.117 1.00 0.00 C ATOM 294 CE LYS A 18 28.096 -11.844 0.281 1.00 0.00 C ATOM 295 NZ LYS A 18 27.487 -12.390 1.526 1.00 0.00 N ATOM 0 H LYS A 18 25.992 -7.539 -0.156 1.00 0.00 H new ATOM 0 HA LYS A 18 28.560 -7.880 1.213 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.373 -8.195 -1.510 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.033 -7.636 -1.489 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.999 -10.095 -1.565 1.00 0.00 H new ATOM 0 HG3 LYS A 18 29.671 -9.571 -0.033 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.499 -9.933 1.096 1.00 0.00 H new ATOM 0 HD3 LYS A 18 26.734 -10.325 -0.431 1.00 0.00 H new ATOM 0 HE2 LYS A 18 27.774 -12.427 -0.582 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.182 -11.919 0.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 27.769 -13.384 1.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 27.815 -11.838 2.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 26.451 -12.330 1.461 1.00 0.00 H new ATOM 309 N PRO A 19 29.500 -5.539 0.990 1.00 0.00 N ATOM 310 CA PRO A 19 30.097 -4.188 0.774 1.00 0.00 C ATOM 311 C PRO A 19 30.614 -4.012 -0.649 1.00 0.00 C ATOM 312 O PRO A 19 31.622 -4.623 -1.001 1.00 0.00 O ATOM 313 CB PRO A 19 31.232 -4.072 1.802 1.00 0.00 C ATOM 314 CG PRO A 19 31.088 -5.222 2.747 1.00 0.00 C ATOM 315 CD PRO A 19 30.182 -6.261 2.079 1.00 0.00 C ATOM 0 HA PRO A 19 29.352 -3.403 0.905 1.00 0.00 H new ATOM 0 HB2 PRO A 19 32.203 -4.099 1.308 1.00 0.00 H new ATOM 0 HB3 PRO A 19 31.172 -3.124 2.337 1.00 0.00 H new ATOM 0 HG2 PRO A 19 32.062 -5.654 2.975 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.657 -4.890 3.692 1.00 0.00 H new ATOM 0 HD2 PRO A 19 30.763 -7.099 1.692 1.00 0.00 H new ATOM 0 HD3 PRO A 19 29.464 -6.671 2.789 1.00 0.00 H new ATOM 323 N ILE A 20 30.191 -2.924 -1.292 1.00 0.00 N ATOM 324 CA ILE A 20 30.845 -2.487 -2.522 1.00 0.00 C ATOM 325 C ILE A 20 30.909 -0.969 -2.647 1.00 0.00 C ATOM 326 O ILE A 20 30.346 -0.227 -1.842 1.00 0.00 O ATOM 327 CB ILE A 20 30.217 -3.131 -3.769 1.00 0.00 C ATOM 328 CG1 ILE A 20 29.111 -2.309 -4.453 1.00 0.00 C ATOM 329 CG2 ILE A 20 29.628 -4.495 -3.403 1.00 0.00 C ATOM 330 CD1 ILE A 20 29.158 -2.546 -5.966 1.00 0.00 C ATOM 0 H ILE A 20 29.413 -2.339 -0.988 1.00 0.00 H new ATOM 0 HA ILE A 20 31.875 -2.838 -2.458 1.00 0.00 H new ATOM 0 HB ILE A 20 31.037 -3.204 -4.483 1.00 0.00 H new ATOM 0 HG12 ILE A 20 28.135 -2.595 -4.060 1.00 0.00 H new ATOM 0 HG13 ILE A 20 29.244 -1.249 -4.236 1.00 0.00 H new ATOM 0 HG21 ILE A 20 29.184 -4.949 -4.289 1.00 0.00 H new ATOM 0 HG22 ILE A 20 30.418 -5.142 -3.021 1.00 0.00 H new ATOM 0 HG23 ILE A 20 28.862 -4.367 -2.638 1.00 0.00 H new ATOM 0 HD11 ILE A 20 28.374 -1.963 -6.450 1.00 0.00 H new ATOM 0 HD12 ILE A 20 30.130 -2.239 -6.352 1.00 0.00 H new ATOM 0 HD13 ILE A 20 29.004 -3.605 -6.173 1.00 0.00 H new ATOM 342 N GLY A 21 31.405 -0.564 -3.812 1.00 0.00 N ATOM 343 CA GLY A 21 31.350 0.826 -4.248 1.00 0.00 C ATOM 344 C GLY A 21 31.625 1.779 -3.092 1.00 0.00 C ATOM 345 O GLY A 21 32.093 1.351 -2.038 1.00 0.00 O ATOM 0 H GLY A 21 31.856 -1.190 -4.479 1.00 0.00 H new ATOM 0 HA2 GLY A 21 32.081 0.990 -5.040 1.00 0.00 H new ATOM 0 HA3 GLY A 21 30.368 1.038 -4.672 1.00 0.00 H new ATOM 349 N TYR A 22 31.567 3.078 -3.376 1.00 0.00 N ATOM 350 CA TYR A 22 31.933 4.095 -2.397 1.00 0.00 C ATOM 351 C TYR A 22 30.825 5.142 -2.301 1.00 0.00 C ATOM 352 O TYR A 22 29.873 5.111 -3.079 1.00 0.00 O ATOM 353 CB TYR A 22 33.266 4.739 -2.804 1.00 0.00 C ATOM 354 CG TYR A 22 34.155 4.953 -1.601 1.00 0.00 C ATOM 355 CD1 TYR A 22 34.026 6.114 -0.829 1.00 0.00 C ATOM 356 CD2 TYR A 22 34.993 3.918 -1.168 1.00 0.00 C ATOM 357 CE1 TYR A 22 34.810 6.280 0.319 1.00 0.00 C ATOM 358 CE2 TYR A 22 35.787 4.089 -0.028 1.00 0.00 C ATOM 359 CZ TYR A 22 35.696 5.272 0.716 1.00 0.00 C ATOM 360 OH TYR A 22 36.488 5.447 1.832 1.00 0.00 O ATOM 0 H TYR A 22 31.269 3.450 -4.278 1.00 0.00 H new ATOM 0 HA TYR A 22 32.055 3.637 -1.415 1.00 0.00 H new ATOM 0 HB2 TYR A 22 33.775 4.103 -3.528 1.00 0.00 H new ATOM 0 HB3 TYR A 22 33.078 5.693 -3.295 1.00 0.00 H new ATOM 0 HD1 TYR A 22 33.323 6.881 -1.119 1.00 0.00 H new ATOM 0 HD2 TYR A 22 35.027 2.987 -1.714 1.00 0.00 H new ATOM 0 HE1 TYR A 22 34.731 7.187 0.899 1.00 0.00 H new ATOM 0 HE2 TYR A 22 36.469 3.309 0.278 1.00 0.00 H new ATOM 0 HH TYR A 22 37.044 4.651 1.967 1.00 0.00 H new ATOM 370 N CYS A 23 30.812 5.863 -1.184 1.00 0.00 N ATOM 371 CA CYS A 23 29.698 6.746 -0.851 1.00 0.00 C ATOM 372 C CYS A 23 30.179 7.823 0.120 1.00 0.00 C ATOM 373 O CYS A 23 31.381 7.989 0.329 1.00 0.00 O ATOM 374 CB CYS A 23 28.544 5.931 -0.254 1.00 0.00 C ATOM 375 SG CYS A 23 26.974 6.270 -1.090 1.00 0.00 S ATOM 0 H CYS A 23 31.562 5.853 -0.493 1.00 0.00 H new ATOM 0 HA CYS A 23 29.329 7.234 -1.753 1.00 0.00 H new ATOM 0 HB2 CYS A 23 28.773 4.868 -0.329 1.00 0.00 H new ATOM 0 HB3 CYS A 23 28.448 6.162 0.807 1.00 0.00 H new ATOM 380 N ARG A 24 29.244 8.647 0.581 1.00 0.00 N ATOM 381 CA ARG A 24 29.579 9.804 1.406 1.00 0.00 C ATOM 382 C ARG A 24 29.893 9.368 2.833 1.00 0.00 C ATOM 383 O ARG A 24 29.889 8.167 3.097 1.00 0.00 O ATOM 384 CB ARG A 24 28.403 10.787 1.412 1.00 0.00 C ATOM 385 CG ARG A 24 27.684 10.739 0.061 1.00 0.00 C ATOM 386 CD ARG A 24 26.834 11.998 -0.110 1.00 0.00 C ATOM 387 NE ARG A 24 27.708 13.145 -0.333 1.00 0.00 N ATOM 388 CZ ARG A 24 27.414 14.353 0.134 1.00 0.00 C ATOM 389 NH1 ARG A 24 28.358 15.240 0.284 1.00 0.00 N ATOM 390 NH2 ARG A 24 26.175 14.664 0.406 1.00 0.00 N ATOM 0 H ARG A 24 28.247 8.536 0.398 1.00 0.00 H new ATOM 0 HA ARG A 24 30.460 10.291 0.988 1.00 0.00 H new ATOM 0 HB2 ARG A 24 27.709 10.534 2.213 1.00 0.00 H new ATOM 0 HB3 ARG A 24 28.762 11.797 1.608 1.00 0.00 H new ATOM 0 HG2 ARG A 24 28.411 10.666 -0.748 1.00 0.00 H new ATOM 0 HG3 ARG A 24 27.054 9.851 0.004 1.00 0.00 H new ATOM 0 HD2 ARG A 24 26.151 11.878 -0.951 1.00 0.00 H new ATOM 0 HD3 ARG A 24 26.222 12.160 0.777 1.00 0.00 H new ATOM 0 HE ARG A 24 28.570 13.015 -0.863 1.00 0.00 H new ATOM 0 HH11 ARG A 24 29.321 15.006 0.043 1.00 0.00 H new ATOM 0 HH12 ARG A 24 28.133 16.168 0.643 1.00 0.00 H new ATOM 0 HH21 ARG A 24 25.433 13.979 0.260 1.00 0.00 H new ATOM 0 HH22 ARG A 24 25.949 15.592 0.765 1.00 0.00 H new ATOM 404 N ASN A 25 30.552 10.265 3.564 1.00 0.00 N ATOM 405 CA ASN A 25 30.901 10.042 4.965 1.00 0.00 C ATOM 406 C ASN A 25 31.226 8.573 5.222 1.00 0.00 C ATOM 407 O ASN A 25 30.859 8.015 6.256 1.00 0.00 O ATOM 408 CB ASN A 25 29.743 10.508 5.857 1.00 0.00 C ATOM 409 CG ASN A 25 29.868 11.991 6.191 1.00 0.00 C ATOM 410 OD1 ASN A 25 30.386 12.346 7.249 1.00 0.00 O ATOM 411 ND2 ASN A 25 29.400 12.882 5.360 1.00 0.00 N ATOM 0 H ASN A 25 30.859 11.167 3.201 1.00 0.00 H new ATOM 0 HA ASN A 25 31.793 10.620 5.204 1.00 0.00 H new ATOM 0 HB2 ASN A 25 28.795 10.325 5.352 1.00 0.00 H new ATOM 0 HB3 ASN A 25 29.732 9.925 6.778 1.00 0.00 H new ATOM 0 HD21 ASN A 25 29.463 13.874 5.587 1.00 0.00 H new ATOM 0 HD22 ASN A 25 28.971 12.586 4.483 1.00 0.00 H new ATOM 418 N GLY A 26 32.170 8.056 4.442 1.00 0.00 N ATOM 419 CA GLY A 26 32.691 6.717 4.686 1.00 0.00 C ATOM 420 C GLY A 26 31.768 5.645 4.116 1.00 0.00 C ATOM 421 O GLY A 26 32.158 4.481 4.015 1.00 0.00 O ATOM 0 H GLY A 26 32.585 8.538 3.645 1.00 0.00 H new ATOM 0 HA2 GLY A 26 33.680 6.623 4.237 1.00 0.00 H new ATOM 0 HA3 GLY A 26 32.811 6.562 5.758 1.00 0.00 H new ATOM 425 N LYS A 27 30.495 5.982 3.936 1.00 0.00 N ATOM 426 CA LYS A 27 29.515 4.951 3.615 1.00 0.00 C ATOM 427 C LYS A 27 29.742 4.446 2.195 1.00 0.00 C ATOM 428 O LYS A 27 30.406 5.121 1.408 1.00 0.00 O ATOM 429 CB LYS A 27 28.084 5.470 3.794 1.00 0.00 C ATOM 430 CG LYS A 27 28.033 6.514 4.916 1.00 0.00 C ATOM 431 CD LYS A 27 26.676 6.494 5.623 1.00 0.00 C ATOM 432 CE LYS A 27 26.728 7.433 6.829 1.00 0.00 C ATOM 433 NZ LYS A 27 25.341 7.769 7.256 1.00 0.00 N ATOM 0 H LYS A 27 30.126 6.930 4.004 1.00 0.00 H new ATOM 0 HA LYS A 27 29.646 4.119 4.307 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.730 5.911 2.862 1.00 0.00 H new ATOM 0 HB3 LYS A 27 27.416 4.641 4.028 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.826 6.317 5.638 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.217 7.506 4.503 1.00 0.00 H new ATOM 0 HD2 LYS A 27 25.889 6.807 4.936 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.434 5.481 5.945 1.00 0.00 H new ATOM 0 HE2 LYS A 27 27.268 6.960 7.649 1.00 0.00 H new ATOM 0 HE3 LYS A 27 27.271 8.342 6.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 25.375 8.408 8.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.841 8.237 6.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 24.837 6.897 7.517 1.00 0.00 H new ATOM 447 N LYS A 28 29.603 3.133 2.041 1.00 0.00 N ATOM 448 CA LYS A 28 29.931 2.464 0.786 1.00 0.00 C ATOM 449 C LYS A 28 28.632 1.981 0.152 1.00 0.00 C ATOM 450 O LYS A 28 27.717 1.631 0.896 1.00 0.00 O ATOM 451 CB LYS A 28 30.874 1.286 1.056 1.00 0.00 C ATOM 452 CG LYS A 28 31.768 1.609 2.255 1.00 0.00 C ATOM 453 CD LYS A 28 32.776 0.478 2.469 1.00 0.00 C ATOM 454 CE LYS A 28 33.523 0.708 3.784 1.00 0.00 C ATOM 455 NZ LYS A 28 34.394 1.911 3.660 1.00 0.00 N ATOM 0 H LYS A 28 29.264 2.509 2.773 1.00 0.00 H new ATOM 0 HA LYS A 28 30.437 3.151 0.107 1.00 0.00 H new ATOM 0 HB2 LYS A 28 30.297 0.383 1.253 1.00 0.00 H new ATOM 0 HB3 LYS A 28 31.486 1.088 0.176 1.00 0.00 H new ATOM 0 HG2 LYS A 28 32.293 2.549 2.086 1.00 0.00 H new ATOM 0 HG3 LYS A 28 31.159 1.740 3.150 1.00 0.00 H new ATOM 0 HD2 LYS A 28 32.262 -0.483 2.493 1.00 0.00 H new ATOM 0 HD3 LYS A 28 33.481 0.442 1.639 1.00 0.00 H new ATOM 0 HE2 LYS A 28 32.812 0.844 4.599 1.00 0.00 H new ATOM 0 HE3 LYS A 28 34.126 -0.166 4.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 35.036 1.961 4.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 34.952 1.847 2.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 33.803 2.766 3.632 1.00 0.00 H new ATOM 469 N CYS A 29 28.696 1.530 -1.096 1.00 0.00 N ATOM 470 CA CYS A 29 27.534 0.857 -1.664 1.00 0.00 C ATOM 471 C CYS A 29 27.677 -0.629 -1.388 1.00 0.00 C ATOM 472 O CYS A 29 28.314 -1.368 -2.137 1.00 0.00 O ATOM 473 CB CYS A 29 27.404 1.069 -3.172 1.00 0.00 C ATOM 474 SG CYS A 29 26.660 2.697 -3.436 1.00 0.00 S ATOM 0 H CYS A 29 29.505 1.612 -1.712 1.00 0.00 H new ATOM 0 HA CYS A 29 26.640 1.277 -1.203 1.00 0.00 H new ATOM 0 HB2 CYS A 29 28.381 1.013 -3.652 1.00 0.00 H new ATOM 0 HB3 CYS A 29 26.785 0.289 -3.616 1.00 0.00 H new ATOM 0 HG CYS A 29 26.582 3.328 -2.302 1.00 0.00 H new ATOM 479 N CYS A 30 26.841 -1.078 -0.465 1.00 0.00 N ATOM 480 CA CYS A 30 26.690 -2.508 -0.269 1.00 0.00 C ATOM 481 C CYS A 30 25.656 -3.042 -1.250 1.00 0.00 C ATOM 482 O CYS A 30 24.454 -2.955 -0.998 1.00 0.00 O ATOM 483 CB CYS A 30 26.246 -2.783 1.167 1.00 0.00 C ATOM 484 SG CYS A 30 27.521 -2.250 2.340 1.00 0.00 S ATOM 0 H CYS A 30 26.272 -0.491 0.144 1.00 0.00 H new ATOM 0 HA CYS A 30 27.642 -3.008 -0.445 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.313 -2.258 1.372 1.00 0.00 H new ATOM 0 HB3 CYS A 30 26.048 -3.847 1.295 1.00 0.00 H new ATOM 489 N VAL A 31 26.132 -3.874 -2.168 1.00 0.00 N ATOM 490 CA VAL A 31 25.236 -4.575 -3.076 1.00 0.00 C ATOM 491 C VAL A 31 24.800 -5.872 -2.411 1.00 0.00 C ATOM 492 O VAL A 31 25.571 -6.826 -2.307 1.00 0.00 O ATOM 493 CB VAL A 31 25.962 -4.837 -4.401 1.00 0.00 C ATOM 494 CG1 VAL A 31 25.375 -6.038 -5.157 1.00 0.00 C ATOM 495 CG2 VAL A 31 25.915 -3.574 -5.269 1.00 0.00 C ATOM 0 H VAL A 31 27.122 -4.078 -2.302 1.00 0.00 H new ATOM 0 HA VAL A 31 24.351 -3.977 -3.293 1.00 0.00 H new ATOM 0 HB VAL A 31 26.999 -5.086 -4.174 1.00 0.00 H new ATOM 0 HG11 VAL A 31 25.922 -6.184 -6.089 1.00 0.00 H new ATOM 0 HG12 VAL A 31 25.462 -6.933 -4.541 1.00 0.00 H new ATOM 0 HG13 VAL A 31 24.324 -5.850 -5.379 1.00 0.00 H new ATOM 0 HG21 VAL A 31 26.431 -3.760 -6.211 1.00 0.00 H new ATOM 0 HG22 VAL A 31 24.877 -3.309 -5.470 1.00 0.00 H new ATOM 0 HG23 VAL A 31 26.403 -2.753 -4.744 1.00 0.00 H new ATOM 505 N ASN A 32 23.485 -5.969 -2.261 1.00 0.00 N ATOM 506 CA ASN A 32 22.883 -7.106 -1.583 1.00 0.00 C ATOM 507 C ASN A 32 23.401 -8.413 -2.170 1.00 0.00 C ATOM 508 O ASN A 32 24.357 -8.937 -1.623 1.00 0.00 O ATOM 509 CB ASN A 32 21.362 -7.025 -1.723 1.00 0.00 C ATOM 510 CG ASN A 32 20.704 -8.006 -0.759 1.00 0.00 C ATOM 511 OD1 ASN A 32 21.042 -9.189 -0.758 1.00 0.00 O ATOM 512 ND2 ASN A 32 19.867 -7.561 0.137 1.00 0.00 N ATOM 513 OXT ASN A 32 22.994 -8.735 -3.274 1.00 0.00 O ATOM 0 H ASN A 32 22.818 -5.275 -2.599 1.00 0.00 H new ATOM 0 HA ASN A 32 23.152 -7.080 -0.527 1.00 0.00 H new ATOM 0 HB2 ASN A 32 21.021 -6.011 -1.514 1.00 0.00 H new ATOM 0 HB3 ASN A 32 21.069 -7.255 -2.747 1.00 0.00 H new ATOM 0 HD21 ASN A 32 19.490 -8.194 0.842 1.00 0.00 H new ATOM 0 HD22 ASN A 32 19.589 -6.580 0.133 1.00 0.00 H new