USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 184 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 204 CYS SG : rot 157:sc= 0.29 USER MOD Set 1.2: A 207 CYS SG : rot -57:sc= -0.6 USER MOD Set 1.3: A 219 HIS : no HD1:sc= 0.0225 X(o=-0.33,f=-0.49) USER MOD Set 1.4: A 223 CYS SG : rot 86:sc= -0.0417 USER MOD Single : A 200 THR OG1 : rot 180:sc= 0 USER MOD Single : A 201 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 210 ASN : amide:sc= -0.0689 K(o=-0.069,f=-0.77) USER MOD Single : A 214 SER OG : rot 180:sc= 0.00993 USER MOD Single : A 215 HIS : no HD1:sc= -0.361 K(o=-0.36,f=-2.4) USER MOD Single : A 217 ASN : amide:sc=-0.000562 X(o=-0.00056,f=0) USER MOD Single : A 218 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 222 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 78 N THR A 200 -8.898 7.042 -4.201 1.00 0.00 N ATOM 79 CA THR A 200 -9.756 7.390 -3.062 1.00 0.00 C ATOM 80 C THR A 200 -10.414 6.123 -2.489 1.00 0.00 C ATOM 81 O THR A 200 -10.628 5.146 -3.213 1.00 0.00 O ATOM 82 CB THR A 200 -10.843 8.437 -3.485 1.00 0.00 C ATOM 83 OG1 THR A 200 -11.601 8.878 -2.342 1.00 0.00 O ATOM 84 CG2 THR A 200 -11.813 7.891 -4.551 1.00 0.00 C ATOM 0 HA THR A 200 -9.138 7.842 -2.286 1.00 0.00 H new ATOM 0 HB THR A 200 -10.301 9.277 -3.921 1.00 0.00 H new ATOM 0 HG1 THR A 200 -12.273 9.532 -2.627 1.00 0.00 H new ATOM 0 HG21 THR A 200 -12.544 8.659 -4.805 1.00 0.00 H new ATOM 0 HG22 THR A 200 -11.253 7.613 -5.444 1.00 0.00 H new ATOM 0 HG23 THR A 200 -12.329 7.015 -4.159 1.00 0.00 H new ATOM 92 N LYS A 201 -10.698 6.141 -1.179 1.00 0.00 N ATOM 93 CA LYS A 201 -11.425 5.070 -0.485 1.00 0.00 C ATOM 94 C LYS A 201 -12.698 5.653 0.125 1.00 0.00 C ATOM 95 O LYS A 201 -12.658 6.746 0.696 1.00 0.00 O ATOM 96 CB LYS A 201 -10.570 4.438 0.641 1.00 0.00 C ATOM 97 CG LYS A 201 -9.244 3.789 0.194 1.00 0.00 C ATOM 98 CD LYS A 201 -8.550 3.033 1.351 1.00 0.00 C ATOM 99 CE LYS A 201 -7.343 2.198 0.888 1.00 0.00 C ATOM 100 NZ LYS A 201 -6.705 1.459 2.015 1.00 0.00 N ATOM 0 H LYS A 201 -10.426 6.909 -0.565 1.00 0.00 H new ATOM 0 HA LYS A 201 -11.662 4.291 -1.210 1.00 0.00 H new ATOM 0 HB2 LYS A 201 -10.345 5.210 1.377 1.00 0.00 H new ATOM 0 HB3 LYS A 201 -11.171 3.682 1.146 1.00 0.00 H new ATOM 0 HG2 LYS A 201 -9.437 3.098 -0.626 1.00 0.00 H new ATOM 0 HG3 LYS A 201 -8.574 4.559 -0.189 1.00 0.00 H new ATOM 0 HD2 LYS A 201 -8.221 3.752 2.101 1.00 0.00 H new ATOM 0 HD3 LYS A 201 -9.274 2.377 1.835 1.00 0.00 H new ATOM 0 HE2 LYS A 201 -7.665 1.488 0.126 1.00 0.00 H new ATOM 0 HE3 LYS A 201 -6.607 2.853 0.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 201 -5.897 0.910 1.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 201 -6.374 2.137 2.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 201 -7.399 0.814 2.444 1.00 0.00 H new ATOM 114 N VAL A 202 -13.822 4.917 0.023 1.00 0.00 N ATOM 115 CA VAL A 202 -15.134 5.372 0.550 1.00 0.00 C ATOM 116 C VAL A 202 -15.868 4.204 1.225 1.00 0.00 C ATOM 117 O VAL A 202 -15.554 3.031 0.972 1.00 0.00 O ATOM 118 CB VAL A 202 -16.059 6.017 -0.563 1.00 0.00 C ATOM 119 CG1 VAL A 202 -15.491 7.363 -1.074 1.00 0.00 C ATOM 120 CG2 VAL A 202 -16.305 5.044 -1.738 1.00 0.00 C ATOM 0 H VAL A 202 -13.852 3.999 -0.421 1.00 0.00 H new ATOM 0 HA VAL A 202 -14.923 6.153 1.281 1.00 0.00 H new ATOM 0 HB VAL A 202 -17.021 6.220 -0.092 1.00 0.00 H new ATOM 0 HG11 VAL A 202 -16.155 7.772 -1.836 1.00 0.00 H new ATOM 0 HG12 VAL A 202 -15.416 8.065 -0.243 1.00 0.00 H new ATOM 0 HG13 VAL A 202 -14.502 7.201 -1.503 1.00 0.00 H new ATOM 0 HG21 VAL A 202 -16.944 5.524 -2.480 1.00 0.00 H new ATOM 0 HG22 VAL A 202 -15.352 4.779 -2.196 1.00 0.00 H new ATOM 0 HG23 VAL A 202 -16.793 4.142 -1.368 1.00 0.00 H new ATOM 130 N ASP A 203 -16.848 4.537 2.087 1.00 0.00 N ATOM 131 CA ASP A 203 -17.655 3.538 2.822 1.00 0.00 C ATOM 132 C ASP A 203 -18.736 2.944 1.904 1.00 0.00 C ATOM 133 O ASP A 203 -19.212 3.611 0.975 1.00 0.00 O ATOM 134 CB ASP A 203 -18.291 4.131 4.118 1.00 0.00 C ATOM 135 CG ASP A 203 -19.332 5.238 3.864 1.00 0.00 C ATOM 136 OD1 ASP A 203 -20.537 4.930 3.705 1.00 0.00 O ATOM 137 OD2 ASP A 203 -18.947 6.425 3.822 1.00 0.00 O ATOM 0 H ASP A 203 -17.104 5.502 2.295 1.00 0.00 H new ATOM 0 HA ASP A 203 -16.981 2.741 3.136 1.00 0.00 H new ATOM 0 HB2 ASP A 203 -18.765 3.325 4.678 1.00 0.00 H new ATOM 0 HB3 ASP A 203 -17.497 4.533 4.747 1.00 0.00 H new ATOM 142 N CYS A 204 -19.065 1.668 2.148 1.00 0.00 N ATOM 143 CA CYS A 204 -20.100 0.931 1.406 1.00 0.00 C ATOM 144 C CYS A 204 -21.474 1.402 1.900 1.00 0.00 C ATOM 145 O CYS A 204 -21.812 1.151 3.050 1.00 0.00 O ATOM 146 CB CYS A 204 -19.887 -0.594 1.612 1.00 0.00 C ATOM 147 SG CYS A 204 -20.601 -1.708 0.357 1.00 0.00 S ATOM 0 H CYS A 204 -18.615 1.111 2.875 1.00 0.00 H new ATOM 0 HA CYS A 204 -20.039 1.125 0.335 1.00 0.00 H new ATOM 0 HB2 CYS A 204 -18.815 -0.782 1.661 1.00 0.00 H new ATOM 0 HB3 CYS A 204 -20.303 -0.866 2.582 1.00 0.00 H new ATOM 0 HG CYS A 204 -19.962 -2.840 0.368 1.00 0.00 H new ATOM 152 N PRO A 205 -22.283 2.109 1.047 1.00 0.00 N ATOM 153 CA PRO A 205 -23.590 2.695 1.471 1.00 0.00 C ATOM 154 C PRO A 205 -24.548 1.639 2.062 1.00 0.00 C ATOM 155 O PRO A 205 -25.425 1.964 2.865 1.00 0.00 O ATOM 156 CB PRO A 205 -24.150 3.309 0.150 1.00 0.00 C ATOM 157 CG PRO A 205 -23.397 2.620 -0.948 1.00 0.00 C ATOM 158 CD PRO A 205 -22.013 2.393 -0.389 1.00 0.00 C ATOM 0 HA PRO A 205 -23.478 3.426 2.271 1.00 0.00 H new ATOM 0 HB2 PRO A 205 -25.223 3.139 0.060 1.00 0.00 H new ATOM 0 HB3 PRO A 205 -23.994 4.387 0.119 1.00 0.00 H new ATOM 0 HG2 PRO A 205 -23.872 1.678 -1.221 1.00 0.00 H new ATOM 0 HG3 PRO A 205 -23.363 3.233 -1.849 1.00 0.00 H new ATOM 0 HD2 PRO A 205 -21.510 1.559 -0.879 1.00 0.00 H new ATOM 0 HD3 PRO A 205 -21.376 3.269 -0.516 1.00 0.00 H new ATOM 166 N VAL A 206 -24.352 0.373 1.645 1.00 0.00 N ATOM 167 CA VAL A 206 -25.178 -0.760 2.085 1.00 0.00 C ATOM 168 C VAL A 206 -24.665 -1.378 3.417 1.00 0.00 C ATOM 169 O VAL A 206 -25.410 -1.436 4.395 1.00 0.00 O ATOM 170 CB VAL A 206 -25.255 -1.870 0.973 1.00 0.00 C ATOM 171 CG1 VAL A 206 -26.397 -2.883 1.262 1.00 0.00 C ATOM 172 CG2 VAL A 206 -25.394 -1.261 -0.449 1.00 0.00 C ATOM 0 H VAL A 206 -23.614 0.110 0.992 1.00 0.00 H new ATOM 0 HA VAL A 206 -26.179 -0.366 2.263 1.00 0.00 H new ATOM 0 HB VAL A 206 -24.310 -2.413 1.001 1.00 0.00 H new ATOM 0 HG11 VAL A 206 -26.423 -3.637 0.475 1.00 0.00 H new ATOM 0 HG12 VAL A 206 -26.219 -3.367 2.222 1.00 0.00 H new ATOM 0 HG13 VAL A 206 -27.351 -2.357 1.292 1.00 0.00 H new ATOM 0 HG21 VAL A 206 -25.444 -2.063 -1.185 1.00 0.00 H new ATOM 0 HG22 VAL A 206 -26.304 -0.664 -0.502 1.00 0.00 H new ATOM 0 HG23 VAL A 206 -24.532 -0.628 -0.660 1.00 0.00 H new ATOM 182 N CYS A 207 -23.378 -1.835 3.462 1.00 0.00 N ATOM 183 CA CYS A 207 -22.851 -2.622 4.629 1.00 0.00 C ATOM 184 C CYS A 207 -21.838 -1.827 5.493 1.00 0.00 C ATOM 185 O CYS A 207 -21.576 -2.199 6.638 1.00 0.00 O ATOM 186 CB CYS A 207 -22.254 -3.983 4.166 1.00 0.00 C ATOM 187 SG CYS A 207 -20.612 -3.905 3.378 1.00 0.00 S ATOM 0 H CYS A 207 -22.695 -1.678 2.721 1.00 0.00 H new ATOM 0 HA CYS A 207 -23.707 -2.824 5.273 1.00 0.00 H new ATOM 0 HB2 CYS A 207 -22.189 -4.643 5.031 1.00 0.00 H new ATOM 0 HB3 CYS A 207 -22.950 -4.444 3.465 1.00 0.00 H new ATOM 0 HG CYS A 207 -20.662 -3.114 2.348 1.00 0.00 H new ATOM 192 N GLY A 208 -21.246 -0.753 4.938 1.00 0.00 N ATOM 193 CA GLY A 208 -20.502 0.247 5.732 1.00 0.00 C ATOM 194 C GLY A 208 -18.986 0.266 5.527 1.00 0.00 C ATOM 195 O GLY A 208 -18.345 1.265 5.851 1.00 0.00 O ATOM 0 H GLY A 208 -21.268 -0.554 3.938 1.00 0.00 H new ATOM 0 HA2 GLY A 208 -20.894 1.236 5.495 1.00 0.00 H new ATOM 0 HA3 GLY A 208 -20.705 0.068 6.788 1.00 0.00 H new ATOM 199 N VAL A 209 -18.411 -0.826 4.994 1.00 0.00 N ATOM 200 CA VAL A 209 -16.934 -1.010 4.918 1.00 0.00 C ATOM 201 C VAL A 209 -16.223 -0.012 3.952 1.00 0.00 C ATOM 202 O VAL A 209 -16.709 0.243 2.844 1.00 0.00 O ATOM 203 CB VAL A 209 -16.568 -2.497 4.532 1.00 0.00 C ATOM 204 CG1 VAL A 209 -17.059 -3.484 5.626 1.00 0.00 C ATOM 205 CG2 VAL A 209 -17.144 -2.888 3.146 1.00 0.00 C ATOM 0 H VAL A 209 -18.943 -1.604 4.605 1.00 0.00 H new ATOM 0 HA VAL A 209 -16.560 -0.790 5.918 1.00 0.00 H new ATOM 0 HB VAL A 209 -15.482 -2.561 4.467 1.00 0.00 H new ATOM 0 HG11 VAL A 209 -16.797 -4.503 5.341 1.00 0.00 H new ATOM 0 HG12 VAL A 209 -16.584 -3.240 6.576 1.00 0.00 H new ATOM 0 HG13 VAL A 209 -18.141 -3.403 5.730 1.00 0.00 H new ATOM 0 HG21 VAL A 209 -16.871 -3.918 2.916 1.00 0.00 H new ATOM 0 HG22 VAL A 209 -18.230 -2.796 3.164 1.00 0.00 H new ATOM 0 HG23 VAL A 209 -16.736 -2.225 2.383 1.00 0.00 H new ATOM 215 N ASN A 210 -15.075 0.542 4.404 1.00 0.00 N ATOM 216 CA ASN A 210 -14.265 1.524 3.640 1.00 0.00 C ATOM 217 C ASN A 210 -13.190 0.804 2.805 1.00 0.00 C ATOM 218 O ASN A 210 -12.352 0.081 3.355 1.00 0.00 O ATOM 219 CB ASN A 210 -13.578 2.524 4.601 1.00 0.00 C ATOM 220 CG ASN A 210 -12.804 3.639 3.883 1.00 0.00 C ATOM 221 OD1 ASN A 210 -11.613 3.501 3.586 1.00 0.00 O ATOM 222 ND2 ASN A 210 -13.469 4.758 3.620 1.00 0.00 N ATOM 0 H ASN A 210 -14.679 0.319 5.317 1.00 0.00 H new ATOM 0 HA ASN A 210 -14.935 2.067 2.973 1.00 0.00 H new ATOM 0 HB2 ASN A 210 -14.334 2.975 5.243 1.00 0.00 H new ATOM 0 HB3 ASN A 210 -12.893 1.978 5.250 1.00 0.00 H new ATOM 0 HD21 ASN A 210 -12.996 5.536 3.159 1.00 0.00 H new ATOM 0 HD22 ASN A 210 -14.452 4.840 3.878 1.00 0.00 H new ATOM 229 N ILE A 211 -13.209 1.031 1.483 1.00 0.00 N ATOM 230 CA ILE A 211 -12.316 0.344 0.516 1.00 0.00 C ATOM 231 C ILE A 211 -12.054 1.256 -0.709 1.00 0.00 C ATOM 232 O ILE A 211 -12.860 2.155 -0.973 1.00 0.00 O ATOM 233 CB ILE A 211 -12.897 -1.070 0.051 1.00 0.00 C ATOM 234 CG1 ILE A 211 -14.400 -1.235 0.426 1.00 0.00 C ATOM 235 CG2 ILE A 211 -12.060 -2.242 0.619 1.00 0.00 C ATOM 236 CD1 ILE A 211 -15.033 -2.534 0.005 1.00 0.00 C ATOM 0 H ILE A 211 -13.844 1.698 1.045 1.00 0.00 H new ATOM 0 HA ILE A 211 -11.373 0.147 1.026 1.00 0.00 H new ATOM 0 HB ILE A 211 -12.824 -1.097 -1.036 1.00 0.00 H new ATOM 0 HG12 ILE A 211 -14.500 -1.135 1.507 1.00 0.00 H new ATOM 0 HG13 ILE A 211 -14.961 -0.415 -0.023 1.00 0.00 H new ATOM 0 HG21 ILE A 211 -12.484 -3.188 0.283 1.00 0.00 H new ATOM 0 HG22 ILE A 211 -11.032 -2.159 0.267 1.00 0.00 H new ATOM 0 HG23 ILE A 211 -12.074 -2.205 1.708 1.00 0.00 H new ATOM 0 HD11 ILE A 211 -16.078 -2.546 0.314 1.00 0.00 H new ATOM 0 HD12 ILE A 211 -14.974 -2.633 -1.079 1.00 0.00 H new ATOM 0 HD13 ILE A 211 -14.506 -3.365 0.475 1.00 0.00 H new ATOM 248 N PRO A 212 -10.905 1.051 -1.474 1.00 0.00 N ATOM 249 CA PRO A 212 -10.564 1.874 -2.672 1.00 0.00 C ATOM 250 C PRO A 212 -11.649 1.843 -3.763 1.00 0.00 C ATOM 251 O PRO A 212 -12.349 0.845 -3.893 1.00 0.00 O ATOM 252 CB PRO A 212 -9.226 1.258 -3.182 1.00 0.00 C ATOM 253 CG PRO A 212 -9.175 -0.106 -2.564 1.00 0.00 C ATOM 254 CD PRO A 212 -9.831 0.046 -1.215 1.00 0.00 C ATOM 0 HA PRO A 212 -10.482 2.930 -2.417 1.00 0.00 H new ATOM 0 HB2 PRO A 212 -9.206 1.201 -4.270 1.00 0.00 H new ATOM 0 HB3 PRO A 212 -8.371 1.862 -2.879 1.00 0.00 H new ATOM 0 HG2 PRO A 212 -9.702 -0.836 -3.178 1.00 0.00 H new ATOM 0 HG3 PRO A 212 -8.147 -0.455 -2.465 1.00 0.00 H new ATOM 0 HD2 PRO A 212 -10.240 -0.899 -0.857 1.00 0.00 H new ATOM 0 HD3 PRO A 212 -9.126 0.394 -0.460 1.00 0.00 H new ATOM 262 N GLU A 213 -11.697 2.925 -4.569 1.00 0.00 N ATOM 263 CA GLU A 213 -12.808 3.258 -5.500 1.00 0.00 C ATOM 264 C GLU A 213 -13.260 2.086 -6.409 1.00 0.00 C ATOM 265 O GLU A 213 -14.459 1.940 -6.684 1.00 0.00 O ATOM 266 CB GLU A 213 -12.422 4.506 -6.322 1.00 0.00 C ATOM 267 CG GLU A 213 -11.133 4.361 -7.158 1.00 0.00 C ATOM 268 CD GLU A 213 -10.644 5.706 -7.715 1.00 0.00 C ATOM 269 OE1 GLU A 213 -11.160 6.157 -8.755 1.00 0.00 O ATOM 270 OE2 GLU A 213 -9.752 6.321 -7.101 1.00 0.00 O ATOM 0 H GLU A 213 -10.945 3.614 -4.594 1.00 0.00 H new ATOM 0 HA GLU A 213 -13.684 3.471 -4.888 1.00 0.00 H new ATOM 0 HB2 GLU A 213 -13.246 4.751 -6.992 1.00 0.00 H new ATOM 0 HB3 GLU A 213 -12.303 5.349 -5.641 1.00 0.00 H new ATOM 0 HG2 GLU A 213 -10.350 3.920 -6.541 1.00 0.00 H new ATOM 0 HG3 GLU A 213 -11.314 3.673 -7.984 1.00 0.00 H new ATOM 277 N SER A 214 -12.314 1.236 -6.815 1.00 0.00 N ATOM 278 CA SER A 214 -12.605 0.059 -7.646 1.00 0.00 C ATOM 279 C SER A 214 -13.273 -1.063 -6.815 1.00 0.00 C ATOM 280 O SER A 214 -14.353 -1.560 -7.181 1.00 0.00 O ATOM 281 CB SER A 214 -11.299 -0.428 -8.304 1.00 0.00 C ATOM 282 OG SER A 214 -10.272 -0.572 -7.344 1.00 0.00 O ATOM 0 H SER A 214 -11.327 1.341 -6.579 1.00 0.00 H new ATOM 0 HA SER A 214 -13.314 0.336 -8.426 1.00 0.00 H new ATOM 0 HB2 SER A 214 -11.472 -1.382 -8.802 1.00 0.00 H new ATOM 0 HB3 SER A 214 -10.988 0.281 -9.071 1.00 0.00 H new ATOM 0 HG SER A 214 -9.454 -0.883 -7.784 1.00 0.00 H new ATOM 288 N HIS A 215 -12.663 -1.412 -5.658 1.00 0.00 N ATOM 289 CA HIS A 215 -13.111 -2.552 -4.832 1.00 0.00 C ATOM 290 C HIS A 215 -14.439 -2.230 -4.113 1.00 0.00 C ATOM 291 O HIS A 215 -15.243 -3.133 -3.845 1.00 0.00 O ATOM 292 CB HIS A 215 -12.020 -2.945 -3.806 1.00 0.00 C ATOM 293 CG HIS A 215 -12.273 -4.264 -3.114 1.00 0.00 C ATOM 294 ND1 HIS A 215 -12.924 -4.373 -1.906 1.00 0.00 N ATOM 295 CD2 HIS A 215 -11.970 -5.532 -3.482 1.00 0.00 C ATOM 296 CE1 HIS A 215 -13.015 -5.639 -1.565 1.00 0.00 C ATOM 297 NE2 HIS A 215 -12.439 -6.364 -2.500 1.00 0.00 N ATOM 0 H HIS A 215 -11.857 -0.917 -5.277 1.00 0.00 H new ATOM 0 HA HIS A 215 -13.283 -3.399 -5.496 1.00 0.00 H new ATOM 0 HB2 HIS A 215 -11.057 -2.992 -4.315 1.00 0.00 H new ATOM 0 HB3 HIS A 215 -11.944 -2.160 -3.053 1.00 0.00 H new ATOM 0 HD2 HIS A 215 -11.454 -5.831 -4.382 1.00 0.00 H new ATOM 0 HE1 HIS A 215 -13.483 -6.020 -0.669 1.00 0.00 H new ATOM 0 HE2 HIS A 215 -12.355 -7.381 -2.494 1.00 0.00 H new ATOM 306 N ILE A 216 -14.649 -0.936 -3.803 1.00 0.00 N ATOM 307 CA ILE A 216 -15.882 -0.463 -3.158 1.00 0.00 C ATOM 308 C ILE A 216 -17.043 -0.419 -4.161 1.00 0.00 C ATOM 309 O ILE A 216 -18.179 -0.733 -3.790 1.00 0.00 O ATOM 310 CB ILE A 216 -15.698 0.939 -2.467 1.00 0.00 C ATOM 311 CG1 ILE A 216 -16.970 1.366 -1.691 1.00 0.00 C ATOM 312 CG2 ILE A 216 -15.319 2.027 -3.475 1.00 0.00 C ATOM 313 CD1 ILE A 216 -17.393 0.403 -0.629 1.00 0.00 C ATOM 0 H ILE A 216 -13.972 -0.197 -3.992 1.00 0.00 H new ATOM 0 HA ILE A 216 -16.122 -1.181 -2.373 1.00 0.00 H new ATOM 0 HB ILE A 216 -14.878 0.826 -1.758 1.00 0.00 H new ATOM 0 HG12 ILE A 216 -16.793 2.339 -1.233 1.00 0.00 H new ATOM 0 HG13 ILE A 216 -17.789 1.491 -2.399 1.00 0.00 H new ATOM 0 HG21 ILE A 216 -15.202 2.979 -2.956 1.00 0.00 H new ATOM 0 HG22 ILE A 216 -14.381 1.761 -3.962 1.00 0.00 H new ATOM 0 HG23 ILE A 216 -16.104 2.117 -4.225 1.00 0.00 H new ATOM 0 HD11 ILE A 216 -18.290 0.777 -0.135 1.00 0.00 H new ATOM 0 HD12 ILE A 216 -17.605 -0.566 -1.080 1.00 0.00 H new ATOM 0 HD13 ILE A 216 -16.593 0.295 0.104 1.00 0.00 H new ATOM 325 N ASN A 217 -16.742 -0.056 -5.430 1.00 0.00 N ATOM 326 CA ASN A 217 -17.742 -0.075 -6.517 1.00 0.00 C ATOM 327 C ASN A 217 -18.360 -1.476 -6.637 1.00 0.00 C ATOM 328 O ASN A 217 -19.588 -1.623 -6.673 1.00 0.00 O ATOM 329 CB ASN A 217 -17.098 0.362 -7.856 1.00 0.00 C ATOM 330 CG ASN A 217 -18.072 0.307 -9.037 1.00 0.00 C ATOM 331 OD1 ASN A 217 -18.805 1.263 -9.298 1.00 0.00 O ATOM 332 ND2 ASN A 217 -18.069 -0.798 -9.771 1.00 0.00 N ATOM 0 H ASN A 217 -15.815 0.253 -5.723 1.00 0.00 H new ATOM 0 HA ASN A 217 -18.535 0.634 -6.279 1.00 0.00 H new ATOM 0 HB2 ASN A 217 -16.716 1.378 -7.754 1.00 0.00 H new ATOM 0 HB3 ASN A 217 -16.243 -0.280 -8.068 1.00 0.00 H new ATOM 0 HD21 ASN A 217 -18.686 -0.875 -10.579 1.00 0.00 H new ATOM 0 HD22 ASN A 217 -17.450 -1.571 -9.527 1.00 0.00 H new ATOM 339 N LYS A 218 -17.475 -2.498 -6.631 1.00 0.00 N ATOM 340 CA LYS A 218 -17.885 -3.908 -6.652 1.00 0.00 C ATOM 341 C LYS A 218 -18.701 -4.239 -5.391 1.00 0.00 C ATOM 342 O LYS A 218 -19.754 -4.870 -5.497 1.00 0.00 O ATOM 343 CB LYS A 218 -16.627 -4.837 -6.776 1.00 0.00 C ATOM 344 CG LYS A 218 -16.916 -6.336 -7.119 1.00 0.00 C ATOM 345 CD LYS A 218 -17.455 -7.181 -5.925 1.00 0.00 C ATOM 346 CE LYS A 218 -17.845 -8.611 -6.321 1.00 0.00 C ATOM 347 NZ LYS A 218 -16.681 -9.423 -6.764 1.00 0.00 N ATOM 0 H LYS A 218 -16.464 -2.363 -6.612 1.00 0.00 H new ATOM 0 HA LYS A 218 -18.519 -4.084 -7.521 1.00 0.00 H new ATOM 0 HB2 LYS A 218 -15.972 -4.428 -7.545 1.00 0.00 H new ATOM 0 HB3 LYS A 218 -16.077 -4.799 -5.836 1.00 0.00 H new ATOM 0 HG2 LYS A 218 -17.641 -6.376 -7.932 1.00 0.00 H new ATOM 0 HG3 LYS A 218 -15.998 -6.795 -7.487 1.00 0.00 H new ATOM 0 HD2 LYS A 218 -16.694 -7.222 -5.145 1.00 0.00 H new ATOM 0 HD3 LYS A 218 -18.323 -6.680 -5.497 1.00 0.00 H new ATOM 0 HE2 LYS A 218 -18.322 -9.101 -5.472 1.00 0.00 H new ATOM 0 HE3 LYS A 218 -18.582 -8.573 -7.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 218 -17.002 -10.379 -7.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 218 -16.239 -8.974 -7.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 218 -15.987 -9.485 -5.992 1.00 0.00 H new ATOM 361 N HIS A 219 -18.210 -3.805 -4.203 1.00 0.00 N ATOM 362 CA HIS A 219 -18.814 -4.194 -2.909 1.00 0.00 C ATOM 363 C HIS A 219 -20.256 -3.710 -2.812 1.00 0.00 C ATOM 364 O HIS A 219 -21.137 -4.499 -2.537 1.00 0.00 O ATOM 365 CB HIS A 219 -18.001 -3.675 -1.683 1.00 0.00 C ATOM 366 CG HIS A 219 -17.813 -4.714 -0.600 1.00 0.00 C ATOM 367 ND1 HIS A 219 -18.578 -4.790 0.570 1.00 0.00 N ATOM 368 CD2 HIS A 219 -16.883 -5.706 -0.568 1.00 0.00 C ATOM 369 CE1 HIS A 219 -18.067 -5.811 1.239 1.00 0.00 C ATOM 370 NE2 HIS A 219 -17.051 -6.386 0.594 1.00 0.00 N ATOM 0 H HIS A 219 -17.402 -3.189 -4.117 1.00 0.00 H new ATOM 0 HA HIS A 219 -18.794 -5.283 -2.880 1.00 0.00 H new ATOM 0 HB2 HIS A 219 -17.023 -3.335 -2.023 1.00 0.00 H new ATOM 0 HB3 HIS A 219 -18.510 -2.809 -1.260 1.00 0.00 H new ATOM 0 HD2 HIS A 219 -16.145 -5.914 -1.329 1.00 0.00 H new ATOM 0 HE1 HIS A 219 -18.432 -6.142 2.200 1.00 0.00 H new ATOM 0 HE2 HIS A 219 -16.504 -7.185 0.914 1.00 0.00 H new ATOM 378 N LEU A 220 -20.475 -2.414 -3.079 1.00 0.00 N ATOM 379 CA LEU A 220 -21.797 -1.787 -2.936 1.00 0.00 C ATOM 380 C LEU A 220 -22.767 -2.283 -4.020 1.00 0.00 C ATOM 381 O LEU A 220 -23.972 -2.280 -3.799 1.00 0.00 O ATOM 382 CB LEU A 220 -21.663 -0.236 -2.920 1.00 0.00 C ATOM 383 CG LEU A 220 -21.277 0.497 -4.262 1.00 0.00 C ATOM 384 CD1 LEU A 220 -22.517 0.818 -5.124 1.00 0.00 C ATOM 385 CD2 LEU A 220 -20.438 1.772 -3.995 1.00 0.00 C ATOM 0 H LEU A 220 -19.747 -1.775 -3.398 1.00 0.00 H new ATOM 0 HA LEU A 220 -22.225 -2.085 -1.979 1.00 0.00 H new ATOM 0 HB2 LEU A 220 -22.612 0.176 -2.578 1.00 0.00 H new ATOM 0 HB3 LEU A 220 -20.914 0.025 -2.172 1.00 0.00 H new ATOM 0 HG LEU A 220 -20.657 -0.196 -4.831 1.00 0.00 H new ATOM 0 HD11 LEU A 220 -22.204 1.322 -6.038 1.00 0.00 H new ATOM 0 HD12 LEU A 220 -23.033 -0.108 -5.379 1.00 0.00 H new ATOM 0 HD13 LEU A 220 -23.191 1.467 -4.564 1.00 0.00 H new ATOM 0 HD21 LEU A 220 -20.191 2.250 -4.943 1.00 0.00 H new ATOM 0 HD22 LEU A 220 -21.013 2.463 -3.379 1.00 0.00 H new ATOM 0 HD23 LEU A 220 -19.519 1.501 -3.475 1.00 0.00 H new ATOM 397 N ASP A 221 -22.211 -2.689 -5.177 1.00 0.00 N ATOM 398 CA ASP A 221 -22.976 -3.273 -6.301 1.00 0.00 C ATOM 399 C ASP A 221 -23.525 -4.659 -5.914 1.00 0.00 C ATOM 400 O ASP A 221 -24.733 -4.921 -5.990 1.00 0.00 O ATOM 401 CB ASP A 221 -22.050 -3.385 -7.541 1.00 0.00 C ATOM 402 CG ASP A 221 -22.766 -3.924 -8.796 1.00 0.00 C ATOM 403 OD1 ASP A 221 -23.413 -3.127 -9.514 1.00 0.00 O ATOM 404 OD2 ASP A 221 -22.704 -5.145 -9.056 1.00 0.00 O ATOM 0 H ASP A 221 -21.210 -2.621 -5.362 1.00 0.00 H new ATOM 0 HA ASP A 221 -23.822 -2.628 -6.538 1.00 0.00 H new ATOM 0 HB2 ASP A 221 -21.634 -2.403 -7.764 1.00 0.00 H new ATOM 0 HB3 ASP A 221 -21.212 -4.040 -7.301 1.00 0.00 H new ATOM 409 N SER A 222 -22.608 -5.527 -5.479 1.00 0.00 N ATOM 410 CA SER A 222 -22.912 -6.889 -5.027 1.00 0.00 C ATOM 411 C SER A 222 -23.721 -6.857 -3.706 1.00 0.00 C ATOM 412 O SER A 222 -24.477 -7.785 -3.406 1.00 0.00 O ATOM 413 CB SER A 222 -21.585 -7.675 -4.875 1.00 0.00 C ATOM 414 OG SER A 222 -21.807 -9.026 -4.503 1.00 0.00 O ATOM 0 H SER A 222 -21.615 -5.300 -5.430 1.00 0.00 H new ATOM 0 HA SER A 222 -23.534 -7.396 -5.765 1.00 0.00 H new ATOM 0 HB2 SER A 222 -21.035 -7.644 -5.816 1.00 0.00 H new ATOM 0 HB3 SER A 222 -20.960 -7.190 -4.125 1.00 0.00 H new ATOM 0 HG SER A 222 -20.947 -9.488 -4.419 1.00 0.00 H new ATOM 420 N CYS A 223 -23.571 -5.753 -2.948 1.00 0.00 N ATOM 421 CA CYS A 223 -24.323 -5.500 -1.707 1.00 0.00 C ATOM 422 C CYS A 223 -25.736 -4.940 -2.007 1.00 0.00 C ATOM 423 O CYS A 223 -26.663 -5.135 -1.215 1.00 0.00 O ATOM 424 CB CYS A 223 -23.548 -4.549 -0.771 1.00 0.00 C ATOM 425 SG CYS A 223 -22.159 -5.335 0.111 1.00 0.00 S ATOM 0 H CYS A 223 -22.918 -5.006 -3.184 1.00 0.00 H new ATOM 0 HA CYS A 223 -24.442 -6.456 -1.197 1.00 0.00 H new ATOM 0 HB2 CYS A 223 -23.165 -3.713 -1.357 1.00 0.00 H new ATOM 0 HB3 CYS A 223 -24.241 -4.134 -0.039 1.00 0.00 H new ATOM 0 HG CYS A 223 -21.097 -5.304 -0.637 1.00 0.00 H new ATOM 430 N LEU A 224 -25.877 -4.237 -3.153 1.00 0.00 N ATOM 431 CA LEU A 224 -27.181 -3.732 -3.650 1.00 0.00 C ATOM 432 C LEU A 224 -28.039 -4.940 -4.113 1.00 0.00 C ATOM 433 O LEU A 224 -29.270 -4.881 -4.129 1.00 0.00 O ATOM 434 CB LEU A 224 -26.945 -2.701 -4.822 1.00 0.00 C ATOM 435 CG LEU A 224 -27.869 -1.434 -4.884 1.00 0.00 C ATOM 436 CD1 LEU A 224 -27.377 -0.441 -5.963 1.00 0.00 C ATOM 437 CD2 LEU A 224 -29.354 -1.802 -5.116 1.00 0.00 C ATOM 0 H LEU A 224 -25.092 -4.003 -3.761 1.00 0.00 H new ATOM 0 HA LEU A 224 -27.715 -3.209 -2.857 1.00 0.00 H new ATOM 0 HB2 LEU A 224 -25.912 -2.359 -4.763 1.00 0.00 H new ATOM 0 HB3 LEU A 224 -27.050 -3.237 -5.765 1.00 0.00 H new ATOM 0 HG LEU A 224 -27.805 -0.948 -3.910 1.00 0.00 H new ATOM 0 HD11 LEU A 224 -28.035 0.428 -5.985 1.00 0.00 H new ATOM 0 HD12 LEU A 224 -26.362 -0.122 -5.728 1.00 0.00 H new ATOM 0 HD13 LEU A 224 -27.387 -0.929 -6.938 1.00 0.00 H new ATOM 0 HD21 LEU A 224 -29.953 -0.892 -5.151 1.00 0.00 H new ATOM 0 HD22 LEU A 224 -29.453 -2.338 -6.060 1.00 0.00 H new ATOM 0 HD23 LEU A 224 -29.704 -2.435 -4.301 1.00 0.00 H new