USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=7 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 164:sc= 0.348 USER MOD Set 1.2: A 207 CYS SG : rot -57:sc= -0.83 USER MOD Set 1.3: A 219 HIS : no HD1:sc= 0.0775 K(o=-0.47,f=-1.6) USER MOD Set 1.4: A 223 CYS SG : rot 85:sc= -0.0655 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 X(o=0,f=-0.3) USER MOD Single : A 214 SER OG : rot 180:sc=-0.00436 USER MOD Single : A 215 HIS : no HD1:sc= -0.182 X(o=-0.18,f=-0.012) USER MOD Single : A 217 ASN : amide:sc= 0.638 K(o=0.64,f=-0.052) USER MOD Single : A 218 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0559) USER MOD Single : A 222 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 78 N THR A 200 -8.270 6.568 -3.757 1.00 0.00 N ATOM 79 CA THR A 200 -9.249 7.046 -2.773 1.00 0.00 C ATOM 80 C THR A 200 -10.029 5.854 -2.186 1.00 0.00 C ATOM 81 O THR A 200 -10.307 4.873 -2.885 1.00 0.00 O ATOM 82 CB THR A 200 -10.218 8.111 -3.395 1.00 0.00 C ATOM 83 OG1 THR A 200 -11.078 8.655 -2.377 1.00 0.00 O ATOM 84 CG2 THR A 200 -11.075 7.549 -4.545 1.00 0.00 C ATOM 0 HA THR A 200 -8.710 7.541 -1.965 1.00 0.00 H new ATOM 0 HB THR A 200 -9.587 8.894 -3.815 1.00 0.00 H new ATOM 0 HG1 THR A 200 -11.677 9.320 -2.776 1.00 0.00 H new ATOM 0 HG21 THR A 200 -11.724 8.334 -4.933 1.00 0.00 H new ATOM 0 HG22 THR A 200 -10.424 7.190 -5.342 1.00 0.00 H new ATOM 0 HG23 THR A 200 -11.685 6.724 -4.175 1.00 0.00 H new ATOM 92 N LYS A 201 -10.338 5.929 -0.882 1.00 0.00 N ATOM 93 CA LYS A 201 -11.105 4.894 -0.161 1.00 0.00 C ATOM 94 C LYS A 201 -12.359 5.530 0.443 1.00 0.00 C ATOM 95 O LYS A 201 -12.265 6.597 1.070 1.00 0.00 O ATOM 96 CB LYS A 201 -10.258 4.259 0.974 1.00 0.00 C ATOM 97 CG LYS A 201 -8.967 3.562 0.519 1.00 0.00 C ATOM 98 CD LYS A 201 -8.193 2.928 1.702 1.00 0.00 C ATOM 99 CE LYS A 201 -7.017 2.056 1.229 1.00 0.00 C ATOM 100 NZ LYS A 201 -6.242 1.496 2.365 1.00 0.00 N ATOM 0 H LYS A 201 -10.062 6.714 -0.292 1.00 0.00 H new ATOM 0 HA LYS A 201 -11.377 4.110 -0.868 1.00 0.00 H new ATOM 0 HB2 LYS A 201 -9.997 5.039 1.690 1.00 0.00 H new ATOM 0 HB3 LYS A 201 -10.876 3.534 1.503 1.00 0.00 H new ATOM 0 HG2 LYS A 201 -9.212 2.788 -0.209 1.00 0.00 H new ATOM 0 HG3 LYS A 201 -8.326 4.284 0.013 1.00 0.00 H new ATOM 0 HD2 LYS A 201 -7.818 3.718 2.353 1.00 0.00 H new ATOM 0 HD3 LYS A 201 -8.876 2.322 2.297 1.00 0.00 H new ATOM 0 HE2 LYS A 201 -7.396 1.241 0.613 1.00 0.00 H new ATOM 0 HE3 LYS A 201 -6.356 2.651 0.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 201 -5.460 0.916 1.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 201 -5.857 2.273 2.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 201 -6.865 0.906 2.953 1.00 0.00 H new ATOM 114 N VAL A 202 -13.517 4.867 0.281 1.00 0.00 N ATOM 115 CA VAL A 202 -14.813 5.371 0.789 1.00 0.00 C ATOM 116 C VAL A 202 -15.628 4.225 1.418 1.00 0.00 C ATOM 117 O VAL A 202 -15.300 3.038 1.258 1.00 0.00 O ATOM 118 CB VAL A 202 -15.667 6.089 -0.337 1.00 0.00 C ATOM 119 CG1 VAL A 202 -15.001 7.405 -0.816 1.00 0.00 C ATOM 120 CG2 VAL A 202 -15.936 5.141 -1.531 1.00 0.00 C ATOM 0 H VAL A 202 -13.585 3.971 -0.202 1.00 0.00 H new ATOM 0 HA VAL A 202 -14.586 6.117 1.551 1.00 0.00 H new ATOM 0 HB VAL A 202 -16.626 6.351 0.110 1.00 0.00 H new ATOM 0 HG11 VAL A 202 -15.618 7.865 -1.587 1.00 0.00 H new ATOM 0 HG12 VAL A 202 -14.902 8.090 0.026 1.00 0.00 H new ATOM 0 HG13 VAL A 202 -14.014 7.186 -1.224 1.00 0.00 H new ATOM 0 HG21 VAL A 202 -16.524 5.664 -2.285 1.00 0.00 H new ATOM 0 HG22 VAL A 202 -14.988 4.824 -1.965 1.00 0.00 H new ATOM 0 HG23 VAL A 202 -16.486 4.266 -1.184 1.00 0.00 H new ATOM 130 N ASP A 203 -16.694 4.624 2.132 1.00 0.00 N ATOM 131 CA ASP A 203 -17.601 3.714 2.859 1.00 0.00 C ATOM 132 C ASP A 203 -18.603 3.048 1.894 1.00 0.00 C ATOM 133 O ASP A 203 -18.992 3.638 0.874 1.00 0.00 O ATOM 134 CB ASP A 203 -18.369 4.479 3.976 1.00 0.00 C ATOM 135 CG ASP A 203 -19.309 5.578 3.428 1.00 0.00 C ATOM 136 OD1 ASP A 203 -18.824 6.692 3.126 1.00 0.00 O ATOM 137 OD2 ASP A 203 -20.529 5.326 3.284 1.00 0.00 O ATOM 0 H ASP A 203 -16.956 5.606 2.223 1.00 0.00 H new ATOM 0 HA ASP A 203 -16.993 2.936 3.320 1.00 0.00 H new ATOM 0 HB2 ASP A 203 -18.954 3.767 4.558 1.00 0.00 H new ATOM 0 HB3 ASP A 203 -17.649 4.933 4.657 1.00 0.00 H new ATOM 142 N CYS A 204 -18.988 1.798 2.211 1.00 0.00 N ATOM 143 CA CYS A 204 -19.973 1.034 1.425 1.00 0.00 C ATOM 144 C CYS A 204 -21.386 1.350 1.914 1.00 0.00 C ATOM 145 O CYS A 204 -21.737 0.948 3.021 1.00 0.00 O ATOM 146 CB CYS A 204 -19.654 -0.481 1.519 1.00 0.00 C ATOM 147 SG CYS A 204 -20.510 -1.583 0.329 1.00 0.00 S ATOM 0 H CYS A 204 -18.625 1.290 3.018 1.00 0.00 H new ATOM 0 HA CYS A 204 -19.915 1.323 0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 204 -18.580 -0.610 1.389 1.00 0.00 H new ATOM 0 HB3 CYS A 204 -19.896 -0.817 2.527 1.00 0.00 H new ATOM 0 HG CYS A 204 -19.914 -2.738 0.301 1.00 0.00 H new ATOM 152 N PRO A 205 -22.224 2.062 1.091 1.00 0.00 N ATOM 153 CA PRO A 205 -23.557 2.571 1.519 1.00 0.00 C ATOM 154 C PRO A 205 -24.466 1.483 2.122 1.00 0.00 C ATOM 155 O PRO A 205 -25.268 1.764 3.023 1.00 0.00 O ATOM 156 CB PRO A 205 -24.161 3.170 0.207 1.00 0.00 C ATOM 157 CG PRO A 205 -23.329 2.593 -0.899 1.00 0.00 C ATOM 158 CD PRO A 205 -21.949 2.439 -0.318 1.00 0.00 C ATOM 0 HA PRO A 205 -23.468 3.300 2.325 1.00 0.00 H new ATOM 0 HB2 PRO A 205 -25.211 2.898 0.095 1.00 0.00 H new ATOM 0 HB3 PRO A 205 -24.113 4.259 0.211 1.00 0.00 H new ATOM 0 HG2 PRO A 205 -23.726 1.633 -1.230 1.00 0.00 H new ATOM 0 HG3 PRO A 205 -23.319 3.251 -1.768 1.00 0.00 H new ATOM 0 HD2 PRO A 205 -21.375 1.671 -0.837 1.00 0.00 H new ATOM 0 HD3 PRO A 205 -21.377 3.364 -0.385 1.00 0.00 H new ATOM 166 N VAL A 206 -24.312 0.242 1.632 1.00 0.00 N ATOM 167 CA VAL A 206 -25.192 -0.873 2.010 1.00 0.00 C ATOM 168 C VAL A 206 -24.721 -1.559 3.318 1.00 0.00 C ATOM 169 O VAL A 206 -25.546 -1.825 4.193 1.00 0.00 O ATOM 170 CB VAL A 206 -25.309 -1.941 0.860 1.00 0.00 C ATOM 171 CG1 VAL A 206 -26.474 -2.938 1.125 1.00 0.00 C ATOM 172 CG2 VAL A 206 -25.451 -1.272 -0.535 1.00 0.00 C ATOM 0 H VAL A 206 -23.581 -0.014 0.969 1.00 0.00 H new ATOM 0 HA VAL A 206 -26.178 -0.441 2.182 1.00 0.00 H new ATOM 0 HB VAL A 206 -24.379 -2.510 0.856 1.00 0.00 H new ATOM 0 HG11 VAL A 206 -26.526 -3.661 0.311 1.00 0.00 H new ATOM 0 HG12 VAL A 206 -26.298 -3.461 2.065 1.00 0.00 H new ATOM 0 HG13 VAL A 206 -27.415 -2.391 1.185 1.00 0.00 H new ATOM 0 HG21 VAL A 206 -25.529 -2.043 -1.302 1.00 0.00 H new ATOM 0 HG22 VAL A 206 -26.347 -0.652 -0.552 1.00 0.00 H new ATOM 0 HG23 VAL A 206 -24.577 -0.652 -0.732 1.00 0.00 H new ATOM 182 N CYS A 207 -23.398 -1.853 3.457 1.00 0.00 N ATOM 183 CA CYS A 207 -22.883 -2.639 4.625 1.00 0.00 C ATOM 184 C CYS A 207 -22.014 -1.774 5.575 1.00 0.00 C ATOM 185 O CYS A 207 -22.046 -1.984 6.786 1.00 0.00 O ATOM 186 CB CYS A 207 -22.148 -3.933 4.176 1.00 0.00 C ATOM 187 SG CYS A 207 -20.522 -3.709 3.382 1.00 0.00 S ATOM 0 H CYS A 207 -22.679 -1.567 2.793 1.00 0.00 H new ATOM 0 HA CYS A 207 -23.754 -2.954 5.200 1.00 0.00 H new ATOM 0 HB2 CYS A 207 -22.016 -4.572 5.050 1.00 0.00 H new ATOM 0 HB3 CYS A 207 -22.795 -4.470 3.483 1.00 0.00 H new ATOM 0 HG CYS A 207 -20.648 -2.935 2.345 1.00 0.00 H new ATOM 192 N GLY A 208 -21.246 -0.803 5.031 1.00 0.00 N ATOM 193 CA GLY A 208 -20.579 0.235 5.857 1.00 0.00 C ATOM 194 C GLY A 208 -19.070 0.078 6.033 1.00 0.00 C ATOM 195 O GLY A 208 -18.500 0.702 6.928 1.00 0.00 O ATOM 0 H GLY A 208 -21.072 -0.715 4.030 1.00 0.00 H new ATOM 0 HA2 GLY A 208 -20.774 1.209 5.409 1.00 0.00 H new ATOM 0 HA3 GLY A 208 -21.042 0.240 6.844 1.00 0.00 H new ATOM 199 N VAL A 209 -18.417 -0.736 5.183 1.00 0.00 N ATOM 200 CA VAL A 209 -16.933 -0.932 5.227 1.00 0.00 C ATOM 201 C VAL A 209 -16.184 0.100 4.348 1.00 0.00 C ATOM 202 O VAL A 209 -16.663 0.468 3.268 1.00 0.00 O ATOM 203 CB VAL A 209 -16.522 -2.392 4.783 1.00 0.00 C ATOM 204 CG1 VAL A 209 -16.993 -3.447 5.812 1.00 0.00 C ATOM 205 CG2 VAL A 209 -17.055 -2.731 3.367 1.00 0.00 C ATOM 0 H VAL A 209 -18.883 -1.274 4.453 1.00 0.00 H new ATOM 0 HA VAL A 209 -16.640 -0.782 6.266 1.00 0.00 H new ATOM 0 HB VAL A 209 -15.433 -2.420 4.744 1.00 0.00 H new ATOM 0 HG11 VAL A 209 -16.695 -4.440 5.477 1.00 0.00 H new ATOM 0 HG12 VAL A 209 -16.538 -3.239 6.781 1.00 0.00 H new ATOM 0 HG13 VAL A 209 -18.078 -3.406 5.904 1.00 0.00 H new ATOM 0 HG21 VAL A 209 -16.752 -3.743 3.097 1.00 0.00 H new ATOM 0 HG22 VAL A 209 -18.143 -2.664 3.362 1.00 0.00 H new ATOM 0 HG23 VAL A 209 -16.645 -2.025 2.645 1.00 0.00 H new ATOM 215 N ASN A 210 -15.001 0.551 4.828 1.00 0.00 N ATOM 216 CA ASN A 210 -14.101 1.448 4.066 1.00 0.00 C ATOM 217 C ASN A 210 -13.157 0.614 3.191 1.00 0.00 C ATOM 218 O ASN A 210 -12.515 -0.327 3.676 1.00 0.00 O ATOM 219 CB ASN A 210 -13.279 2.367 5.005 1.00 0.00 C ATOM 220 CG ASN A 210 -12.361 3.329 4.231 1.00 0.00 C ATOM 221 OD1 ASN A 210 -11.171 3.068 4.042 1.00 0.00 O ATOM 222 ND2 ASN A 210 -12.919 4.429 3.748 1.00 0.00 N ATOM 0 H ASN A 210 -14.645 0.304 5.751 1.00 0.00 H new ATOM 0 HA ASN A 210 -14.719 2.087 3.435 1.00 0.00 H new ATOM 0 HB2 ASN A 210 -13.960 2.944 5.631 1.00 0.00 H new ATOM 0 HB3 ASN A 210 -12.676 1.752 5.673 1.00 0.00 H new ATOM 0 HD21 ASN A 210 -12.361 5.087 3.203 1.00 0.00 H new ATOM 0 HD22 ASN A 210 -13.906 4.618 3.921 1.00 0.00 H new ATOM 229 N ILE A 211 -13.080 0.975 1.900 1.00 0.00 N ATOM 230 CA ILE A 211 -12.350 0.210 0.868 1.00 0.00 C ATOM 231 C ILE A 211 -11.958 1.116 -0.303 1.00 0.00 C ATOM 232 O ILE A 211 -12.664 2.092 -0.578 1.00 0.00 O ATOM 233 CB ILE A 211 -13.204 -1.013 0.322 1.00 0.00 C ATOM 234 CG1 ILE A 211 -14.734 -0.722 0.443 1.00 0.00 C ATOM 235 CG2 ILE A 211 -12.794 -2.335 1.008 1.00 0.00 C ATOM 236 CD1 ILE A 211 -15.629 -1.856 0.045 1.00 0.00 C ATOM 0 H ILE A 211 -13.527 1.816 1.536 1.00 0.00 H new ATOM 0 HA ILE A 211 -11.451 -0.183 1.343 1.00 0.00 H new ATOM 0 HB ILE A 211 -12.988 -1.136 -0.739 1.00 0.00 H new ATOM 0 HG12 ILE A 211 -14.956 -0.449 1.475 1.00 0.00 H new ATOM 0 HG13 ILE A 211 -14.974 0.144 -0.174 1.00 0.00 H new ATOM 0 HG21 ILE A 211 -13.397 -3.152 0.612 1.00 0.00 H new ATOM 0 HG22 ILE A 211 -11.740 -2.534 0.814 1.00 0.00 H new ATOM 0 HG23 ILE A 211 -12.955 -2.252 2.083 1.00 0.00 H new ATOM 0 HD11 ILE A 211 -16.670 -1.557 0.164 1.00 0.00 H new ATOM 0 HD12 ILE A 211 -15.443 -2.118 -0.997 1.00 0.00 H new ATOM 0 HD13 ILE A 211 -15.425 -2.720 0.678 1.00 0.00 H new ATOM 248 N PRO A 212 -10.823 0.795 -1.022 1.00 0.00 N ATOM 249 CA PRO A 212 -10.384 1.557 -2.213 1.00 0.00 C ATOM 250 C PRO A 212 -11.426 1.574 -3.338 1.00 0.00 C ATOM 251 O PRO A 212 -12.290 0.698 -3.411 1.00 0.00 O ATOM 252 CB PRO A 212 -9.071 0.848 -2.658 1.00 0.00 C ATOM 253 CG PRO A 212 -9.141 -0.505 -2.030 1.00 0.00 C ATOM 254 CD PRO A 212 -9.859 -0.302 -0.716 1.00 0.00 C ATOM 0 HA PRO A 212 -10.238 2.611 -1.977 1.00 0.00 H new ATOM 0 HB2 PRO A 212 -9.007 0.778 -3.744 1.00 0.00 H new ATOM 0 HB3 PRO A 212 -8.191 1.396 -2.321 1.00 0.00 H new ATOM 0 HG2 PRO A 212 -9.679 -1.206 -2.667 1.00 0.00 H new ATOM 0 HG3 PRO A 212 -8.144 -0.917 -1.873 1.00 0.00 H new ATOM 0 HD2 PRO A 212 -10.370 -1.209 -0.392 1.00 0.00 H new ATOM 0 HD3 PRO A 212 -9.170 -0.022 0.081 1.00 0.00 H new ATOM 262 N GLU A 213 -11.265 2.569 -4.219 1.00 0.00 N ATOM 263 CA GLU A 213 -12.215 2.934 -5.285 1.00 0.00 C ATOM 264 C GLU A 213 -12.692 1.735 -6.151 1.00 0.00 C ATOM 265 O GLU A 213 -13.887 1.618 -6.441 1.00 0.00 O ATOM 266 CB GLU A 213 -11.576 4.055 -6.138 1.00 0.00 C ATOM 267 CG GLU A 213 -10.176 3.707 -6.698 1.00 0.00 C ATOM 268 CD GLU A 213 -9.497 4.886 -7.393 1.00 0.00 C ATOM 269 OE1 GLU A 213 -8.936 5.754 -6.688 1.00 0.00 O ATOM 270 OE2 GLU A 213 -9.523 4.964 -8.639 1.00 0.00 O ATOM 0 H GLU A 213 -10.439 3.167 -4.211 1.00 0.00 H new ATOM 0 HA GLU A 213 -13.131 3.293 -4.815 1.00 0.00 H new ATOM 0 HB2 GLU A 213 -12.241 4.286 -6.970 1.00 0.00 H new ATOM 0 HB3 GLU A 213 -11.498 4.958 -5.532 1.00 0.00 H new ATOM 0 HG2 GLU A 213 -9.542 3.359 -5.883 1.00 0.00 H new ATOM 0 HG3 GLU A 213 -10.269 2.882 -7.404 1.00 0.00 H new ATOM 277 N SER A 214 -11.776 0.833 -6.508 1.00 0.00 N ATOM 278 CA SER A 214 -12.104 -0.377 -7.290 1.00 0.00 C ATOM 279 C SER A 214 -12.995 -1.343 -6.463 1.00 0.00 C ATOM 280 O SER A 214 -14.099 -1.750 -6.907 1.00 0.00 O ATOM 281 CB SER A 214 -10.786 -1.071 -7.717 1.00 0.00 C ATOM 282 OG SER A 214 -9.949 -1.304 -6.593 1.00 0.00 O ATOM 0 H SER A 214 -10.788 0.913 -6.268 1.00 0.00 H new ATOM 0 HA SER A 214 -12.668 -0.093 -8.179 1.00 0.00 H new ATOM 0 HB2 SER A 214 -11.011 -2.017 -8.210 1.00 0.00 H new ATOM 0 HB3 SER A 214 -10.262 -0.450 -8.443 1.00 0.00 H new ATOM 0 HG SER A 214 -9.124 -1.744 -6.885 1.00 0.00 H new ATOM 288 N HIS A 215 -12.525 -1.631 -5.225 1.00 0.00 N ATOM 289 CA HIS A 215 -13.143 -2.626 -4.337 1.00 0.00 C ATOM 290 C HIS A 215 -14.540 -2.162 -3.889 1.00 0.00 C ATOM 291 O HIS A 215 -15.434 -2.994 -3.677 1.00 0.00 O ATOM 292 CB HIS A 215 -12.207 -2.883 -3.114 1.00 0.00 C ATOM 293 CG HIS A 215 -12.477 -4.152 -2.326 1.00 0.00 C ATOM 294 ND1 HIS A 215 -11.502 -5.094 -2.074 1.00 0.00 N ATOM 295 CD2 HIS A 215 -13.590 -4.607 -1.694 1.00 0.00 C ATOM 296 CE1 HIS A 215 -12.000 -6.062 -1.333 1.00 0.00 C ATOM 297 NE2 HIS A 215 -13.262 -5.793 -1.087 1.00 0.00 N ATOM 0 H HIS A 215 -11.706 -1.176 -4.821 1.00 0.00 H new ATOM 0 HA HIS A 215 -13.272 -3.563 -4.879 1.00 0.00 H new ATOM 0 HB2 HIS A 215 -11.177 -2.912 -3.469 1.00 0.00 H new ATOM 0 HB3 HIS A 215 -12.287 -2.034 -2.436 1.00 0.00 H new ATOM 0 HD2 HIS A 215 -14.556 -4.124 -1.673 1.00 0.00 H new ATOM 0 HE1 HIS A 215 -11.461 -6.931 -0.986 1.00 0.00 H new ATOM 0 HE2 HIS A 215 -13.895 -6.372 -0.535 1.00 0.00 H new ATOM 306 N ILE A 216 -14.719 -0.831 -3.747 1.00 0.00 N ATOM 307 CA ILE A 216 -15.999 -0.252 -3.304 1.00 0.00 C ATOM 308 C ILE A 216 -17.067 -0.316 -4.408 1.00 0.00 C ATOM 309 O ILE A 216 -18.211 -0.688 -4.096 1.00 0.00 O ATOM 310 CB ILE A 216 -15.867 1.216 -2.732 1.00 0.00 C ATOM 311 CG1 ILE A 216 -17.241 1.759 -2.249 1.00 0.00 C ATOM 312 CG2 ILE A 216 -15.255 2.193 -3.742 1.00 0.00 C ATOM 313 CD1 ILE A 216 -17.929 0.895 -1.242 1.00 0.00 C ATOM 0 H ILE A 216 -13.992 -0.140 -3.933 1.00 0.00 H new ATOM 0 HA ILE A 216 -16.325 -0.877 -2.473 1.00 0.00 H new ATOM 0 HB ILE A 216 -15.187 1.146 -1.883 1.00 0.00 H new ATOM 0 HG12 ILE A 216 -17.095 2.750 -1.820 1.00 0.00 H new ATOM 0 HG13 ILE A 216 -17.894 1.879 -3.113 1.00 0.00 H new ATOM 0 HG21 ILE A 216 -15.189 3.185 -3.295 1.00 0.00 H new ATOM 0 HG22 ILE A 216 -14.257 1.853 -4.019 1.00 0.00 H new ATOM 0 HG23 ILE A 216 -15.883 2.237 -4.632 1.00 0.00 H new ATOM 0 HD11 ILE A 216 -18.879 1.349 -0.961 1.00 0.00 H new ATOM 0 HD12 ILE A 216 -18.111 -0.090 -1.671 1.00 0.00 H new ATOM 0 HD13 ILE A 216 -17.299 0.795 -0.358 1.00 0.00 H new ATOM 325 N ASN A 217 -16.708 0.014 -5.675 1.00 0.00 N ATOM 326 CA ASN A 217 -17.675 -0.078 -6.801 1.00 0.00 C ATOM 327 C ASN A 217 -18.318 -1.482 -6.856 1.00 0.00 C ATOM 328 O ASN A 217 -19.555 -1.617 -6.924 1.00 0.00 O ATOM 329 CB ASN A 217 -17.035 0.268 -8.186 1.00 0.00 C ATOM 330 CG ASN A 217 -16.904 1.776 -8.445 1.00 0.00 C ATOM 331 OD1 ASN A 217 -17.884 2.441 -8.790 1.00 0.00 O ATOM 332 ND2 ASN A 217 -15.702 2.312 -8.357 1.00 0.00 N ATOM 0 H ASN A 217 -15.778 0.339 -5.940 1.00 0.00 H new ATOM 0 HA ASN A 217 -18.444 0.670 -6.605 1.00 0.00 H new ATOM 0 HB2 ASN A 217 -16.047 -0.189 -8.244 1.00 0.00 H new ATOM 0 HB3 ASN A 217 -17.639 -0.177 -8.977 1.00 0.00 H new ATOM 0 HD21 ASN A 217 -15.566 3.299 -8.577 1.00 0.00 H new ATOM 0 HD22 ASN A 217 -14.908 1.740 -8.069 1.00 0.00 H new ATOM 339 N LYS A 218 -17.460 -2.516 -6.759 1.00 0.00 N ATOM 340 CA LYS A 218 -17.898 -3.922 -6.770 1.00 0.00 C ATOM 341 C LYS A 218 -18.713 -4.256 -5.490 1.00 0.00 C ATOM 342 O LYS A 218 -19.763 -4.894 -5.588 1.00 0.00 O ATOM 343 CB LYS A 218 -16.647 -4.841 -6.928 1.00 0.00 C ATOM 344 CG LYS A 218 -16.909 -6.303 -7.399 1.00 0.00 C ATOM 345 CD LYS A 218 -17.557 -7.218 -6.331 1.00 0.00 C ATOM 346 CE LYS A 218 -17.775 -8.654 -6.830 1.00 0.00 C ATOM 347 NZ LYS A 218 -16.494 -9.346 -7.122 1.00 0.00 N ATOM 0 H LYS A 218 -16.450 -2.400 -6.671 1.00 0.00 H new ATOM 0 HA LYS A 218 -18.563 -4.097 -7.615 1.00 0.00 H new ATOM 0 HB2 LYS A 218 -15.967 -4.371 -7.639 1.00 0.00 H new ATOM 0 HB3 LYS A 218 -16.130 -4.880 -5.969 1.00 0.00 H new ATOM 0 HG2 LYS A 218 -17.555 -6.278 -8.277 1.00 0.00 H new ATOM 0 HG3 LYS A 218 -15.963 -6.745 -7.712 1.00 0.00 H new ATOM 0 HD2 LYS A 218 -16.923 -7.239 -5.444 1.00 0.00 H new ATOM 0 HD3 LYS A 218 -18.515 -6.794 -6.029 1.00 0.00 H new ATOM 0 HE2 LYS A 218 -18.328 -9.218 -6.079 1.00 0.00 H new ATOM 0 HE3 LYS A 218 -18.389 -8.635 -7.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 218 -16.680 -10.349 -7.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 218 -16.041 -8.904 -7.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 218 -15.863 -9.270 -6.299 1.00 0.00 H new ATOM 361 N HIS A 219 -18.222 -3.803 -4.305 1.00 0.00 N ATOM 362 CA HIS A 219 -18.818 -4.177 -2.995 1.00 0.00 C ATOM 363 C HIS A 219 -20.257 -3.694 -2.905 1.00 0.00 C ATOM 364 O HIS A 219 -21.155 -4.488 -2.673 1.00 0.00 O ATOM 365 CB HIS A 219 -18.001 -3.627 -1.778 1.00 0.00 C ATOM 366 CG HIS A 219 -17.776 -4.623 -0.651 1.00 0.00 C ATOM 367 ND1 HIS A 219 -18.469 -4.613 0.568 1.00 0.00 N ATOM 368 CD2 HIS A 219 -16.844 -5.610 -0.604 1.00 0.00 C ATOM 369 CE1 HIS A 219 -17.903 -5.577 1.280 1.00 0.00 C ATOM 370 NE2 HIS A 219 -16.929 -6.197 0.612 1.00 0.00 N ATOM 0 H HIS A 219 -17.418 -3.180 -4.231 1.00 0.00 H new ATOM 0 HA HIS A 219 -18.790 -5.265 -2.942 1.00 0.00 H new ATOM 0 HB2 HIS A 219 -17.031 -3.282 -2.137 1.00 0.00 H new ATOM 0 HB3 HIS A 219 -18.519 -2.757 -1.375 1.00 0.00 H new ATOM 0 HD2 HIS A 219 -16.159 -5.878 -1.395 1.00 0.00 H new ATOM 0 HE1 HIS A 219 -18.197 -5.832 2.287 1.00 0.00 H new ATOM 0 HE2 HIS A 219 -16.356 -6.969 0.954 1.00 0.00 H new ATOM 378 N LEU A 220 -20.451 -2.380 -3.123 1.00 0.00 N ATOM 379 CA LEU A 220 -21.764 -1.730 -2.973 1.00 0.00 C ATOM 380 C LEU A 220 -22.769 -2.274 -4.003 1.00 0.00 C ATOM 381 O LEU A 220 -23.964 -2.336 -3.715 1.00 0.00 O ATOM 382 CB LEU A 220 -21.624 -0.174 -3.038 1.00 0.00 C ATOM 383 CG LEU A 220 -21.304 0.490 -4.432 1.00 0.00 C ATOM 384 CD1 LEU A 220 -22.579 0.751 -5.262 1.00 0.00 C ATOM 385 CD2 LEU A 220 -20.474 1.788 -4.276 1.00 0.00 C ATOM 0 H LEU A 220 -19.706 -1.743 -3.406 1.00 0.00 H new ATOM 0 HA LEU A 220 -22.161 -1.973 -1.987 1.00 0.00 H new ATOM 0 HB2 LEU A 220 -22.554 0.259 -2.669 1.00 0.00 H new ATOM 0 HB3 LEU A 220 -20.838 0.118 -2.342 1.00 0.00 H new ATOM 0 HG LEU A 220 -20.698 -0.230 -4.981 1.00 0.00 H new ATOM 0 HD11 LEU A 220 -22.307 1.209 -6.213 1.00 0.00 H new ATOM 0 HD12 LEU A 220 -23.092 -0.193 -5.447 1.00 0.00 H new ATOM 0 HD13 LEU A 220 -23.240 1.421 -4.713 1.00 0.00 H new ATOM 0 HD21 LEU A 220 -20.275 2.213 -5.260 1.00 0.00 H new ATOM 0 HD22 LEU A 220 -21.032 2.507 -3.676 1.00 0.00 H new ATOM 0 HD23 LEU A 220 -19.530 1.559 -3.782 1.00 0.00 H new ATOM 397 N ASP A 221 -22.258 -2.651 -5.201 1.00 0.00 N ATOM 398 CA ASP A 221 -23.071 -3.241 -6.281 1.00 0.00 C ATOM 399 C ASP A 221 -23.631 -4.614 -5.850 1.00 0.00 C ATOM 400 O ASP A 221 -24.849 -4.830 -5.831 1.00 0.00 O ATOM 401 CB ASP A 221 -22.204 -3.398 -7.556 1.00 0.00 C ATOM 402 CG ASP A 221 -23.023 -3.856 -8.774 1.00 0.00 C ATOM 403 OD1 ASP A 221 -23.741 -3.020 -9.362 1.00 0.00 O ATOM 404 OD2 ASP A 221 -22.968 -5.052 -9.143 1.00 0.00 O ATOM 0 H ASP A 221 -21.271 -2.553 -5.440 1.00 0.00 H new ATOM 0 HA ASP A 221 -23.910 -2.578 -6.493 1.00 0.00 H new ATOM 0 HB2 ASP A 221 -21.723 -2.447 -7.783 1.00 0.00 H new ATOM 0 HB3 ASP A 221 -21.410 -4.120 -7.364 1.00 0.00 H new ATOM 409 N SER A 222 -22.708 -5.517 -5.476 1.00 0.00 N ATOM 410 CA SER A 222 -23.027 -6.884 -5.029 1.00 0.00 C ATOM 411 C SER A 222 -23.792 -6.870 -3.682 1.00 0.00 C ATOM 412 O SER A 222 -24.532 -7.806 -3.374 1.00 0.00 O ATOM 413 CB SER A 222 -21.718 -7.695 -4.912 1.00 0.00 C ATOM 414 OG SER A 222 -21.965 -9.047 -4.543 1.00 0.00 O ATOM 0 H SER A 222 -21.708 -5.316 -5.476 1.00 0.00 H new ATOM 0 HA SER A 222 -23.680 -7.355 -5.764 1.00 0.00 H new ATOM 0 HB2 SER A 222 -21.188 -7.669 -5.864 1.00 0.00 H new ATOM 0 HB3 SER A 222 -21.067 -7.229 -4.172 1.00 0.00 H new ATOM 0 HG SER A 222 -21.114 -9.530 -4.480 1.00 0.00 H new ATOM 420 N CYS A 223 -23.604 -5.784 -2.908 1.00 0.00 N ATOM 421 CA CYS A 223 -24.276 -5.574 -1.612 1.00 0.00 C ATOM 422 C CYS A 223 -25.730 -5.107 -1.812 1.00 0.00 C ATOM 423 O CYS A 223 -26.628 -5.510 -1.063 1.00 0.00 O ATOM 424 CB CYS A 223 -23.480 -4.559 -0.749 1.00 0.00 C ATOM 425 SG CYS A 223 -22.028 -5.263 0.087 1.00 0.00 S ATOM 0 H CYS A 223 -22.977 -5.022 -3.167 1.00 0.00 H new ATOM 0 HA CYS A 223 -24.305 -6.527 -1.083 1.00 0.00 H new ATOM 0 HB2 CYS A 223 -23.155 -3.736 -1.385 1.00 0.00 H new ATOM 0 HB3 CYS A 223 -24.148 -4.137 0.002 1.00 0.00 H new ATOM 0 HG CYS A 223 -21.011 -5.246 -0.722 1.00 0.00 H new ATOM 430 N LEU A 224 -25.940 -4.257 -2.842 1.00 0.00 N ATOM 431 CA LEU A 224 -27.272 -3.745 -3.230 1.00 0.00 C ATOM 432 C LEU A 224 -28.127 -4.891 -3.823 1.00 0.00 C ATOM 433 O LEU A 224 -29.366 -4.862 -3.766 1.00 0.00 O ATOM 434 CB LEU A 224 -27.110 -2.581 -4.256 1.00 0.00 C ATOM 435 CG LEU A 224 -28.415 -1.841 -4.697 1.00 0.00 C ATOM 436 CD1 LEU A 224 -29.139 -1.191 -3.493 1.00 0.00 C ATOM 437 CD2 LEU A 224 -28.109 -0.793 -5.793 1.00 0.00 C ATOM 0 H LEU A 224 -25.185 -3.905 -3.431 1.00 0.00 H new ATOM 0 HA LEU A 224 -27.784 -3.359 -2.348 1.00 0.00 H new ATOM 0 HB2 LEU A 224 -26.430 -1.844 -3.829 1.00 0.00 H new ATOM 0 HB3 LEU A 224 -26.628 -2.980 -5.149 1.00 0.00 H new ATOM 0 HG LEU A 224 -29.090 -2.587 -5.117 1.00 0.00 H new ATOM 0 HD11 LEU A 224 -30.041 -0.687 -3.840 1.00 0.00 H new ATOM 0 HD12 LEU A 224 -29.409 -1.962 -2.771 1.00 0.00 H new ATOM 0 HD13 LEU A 224 -28.477 -0.466 -3.019 1.00 0.00 H new ATOM 0 HD21 LEU A 224 -29.032 -0.291 -6.084 1.00 0.00 H new ATOM 0 HD22 LEU A 224 -27.402 -0.058 -5.407 1.00 0.00 H new ATOM 0 HD23 LEU A 224 -27.677 -1.290 -6.661 1.00 0.00 H new