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 172:sc= 0.248 USER MOD Set 1.2: A 207 CYS SG : rot -59:sc= -0.461 USER MOD Set 1.3: A 215 HIS : no HD1:sc= -0.146 K(o=-0.39,f=-2) USER MOD Set 1.4: A 219 HIS : no HD1:sc= 0.0086 K(o=-0.39,f=-1.3) USER MOD Set 1.5: A 223 CYS SG : rot 85:sc= -0.042 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=-0.14) USER MOD Single : A 214 SER OG : rot 180:sc= -0.0157 USER MOD Single : A 217 ASN : amide:sc= 0 K(o=0,f=-2.2) 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 -8.512 6.792 -4.088 1.00 0.00 N ATOM 79 CA THR A 200 -9.480 7.184 -3.058 1.00 0.00 C ATOM 80 C THR A 200 -10.174 5.943 -2.459 1.00 0.00 C ATOM 81 O THR A 200 -10.427 4.959 -3.163 1.00 0.00 O ATOM 82 CB THR A 200 -10.521 8.209 -3.622 1.00 0.00 C ATOM 83 OG1 THR A 200 -11.382 8.670 -2.568 1.00 0.00 O ATOM 84 CG2 THR A 200 -11.380 7.628 -4.762 1.00 0.00 C ATOM 0 HA THR A 200 -8.938 7.681 -2.254 1.00 0.00 H new ATOM 0 HB THR A 200 -9.947 9.038 -4.035 1.00 0.00 H new ATOM 0 HG1 THR A 200 -12.028 9.312 -2.930 1.00 0.00 H new ATOM 0 HG21 THR A 200 -12.082 8.385 -5.111 1.00 0.00 H new ATOM 0 HG22 THR A 200 -10.734 7.325 -5.586 1.00 0.00 H new ATOM 0 HG23 THR A 200 -11.932 6.762 -4.396 1.00 0.00 H new ATOM 92 N LYS A 201 -10.421 5.987 -1.137 1.00 0.00 N ATOM 93 CA LYS A 201 -11.192 4.961 -0.409 1.00 0.00 C ATOM 94 C LYS A 201 -12.456 5.609 0.167 1.00 0.00 C ATOM 95 O LYS A 201 -12.389 6.740 0.655 1.00 0.00 O ATOM 96 CB LYS A 201 -10.370 4.358 0.758 1.00 0.00 C ATOM 97 CG LYS A 201 -9.081 3.621 0.355 1.00 0.00 C ATOM 98 CD LYS A 201 -8.345 3.029 1.578 1.00 0.00 C ATOM 99 CE LYS A 201 -7.159 2.133 1.186 1.00 0.00 C ATOM 100 NZ LYS A 201 -6.403 1.667 2.379 1.00 0.00 N ATOM 0 H LYS A 201 -10.088 6.743 -0.538 1.00 0.00 H new ATOM 0 HA LYS A 201 -11.442 4.161 -1.106 1.00 0.00 H new ATOM 0 HB2 LYS A 201 -10.107 5.161 1.446 1.00 0.00 H new ATOM 0 HB3 LYS A 201 -11.007 3.664 1.306 1.00 0.00 H new ATOM 0 HG2 LYS A 201 -9.325 2.821 -0.344 1.00 0.00 H new ATOM 0 HG3 LYS A 201 -8.418 4.310 -0.168 1.00 0.00 H new ATOM 0 HD2 LYS A 201 -7.986 3.842 2.209 1.00 0.00 H new ATOM 0 HD3 LYS A 201 -9.050 2.450 2.175 1.00 0.00 H new ATOM 0 HE2 LYS A 201 -7.523 1.271 0.627 1.00 0.00 H new ATOM 0 HE3 LYS A 201 -6.491 2.683 0.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 201 -5.611 1.066 2.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 201 -6.034 2.489 2.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 201 -7.035 1.120 2.999 1.00 0.00 H new ATOM 114 N VAL A 202 -13.592 4.888 0.135 1.00 0.00 N ATOM 115 CA VAL A 202 -14.888 5.378 0.671 1.00 0.00 C ATOM 116 C VAL A 202 -15.664 4.204 1.302 1.00 0.00 C ATOM 117 O VAL A 202 -15.407 3.030 0.979 1.00 0.00 O ATOM 118 CB VAL A 202 -15.776 6.092 -0.433 1.00 0.00 C ATOM 119 CG1 VAL A 202 -15.180 7.456 -0.856 1.00 0.00 C ATOM 120 CG2 VAL A 202 -15.974 5.188 -1.671 1.00 0.00 C ATOM 0 H VAL A 202 -13.644 3.950 -0.261 1.00 0.00 H new ATOM 0 HA VAL A 202 -14.665 6.129 1.429 1.00 0.00 H new ATOM 0 HB VAL A 202 -16.751 6.275 0.019 1.00 0.00 H new ATOM 0 HG11 VAL A 202 -15.817 7.913 -1.613 1.00 0.00 H new ATOM 0 HG12 VAL A 202 -15.121 8.112 0.012 1.00 0.00 H new ATOM 0 HG13 VAL A 202 -14.181 7.305 -1.266 1.00 0.00 H new ATOM 0 HG21 VAL A 202 -16.587 5.708 -2.407 1.00 0.00 H new ATOM 0 HG22 VAL A 202 -15.004 4.952 -2.108 1.00 0.00 H new ATOM 0 HG23 VAL A 202 -16.471 4.265 -1.372 1.00 0.00 H new ATOM 130 N ASP A 203 -16.611 4.532 2.209 1.00 0.00 N ATOM 131 CA ASP A 203 -17.413 3.511 2.930 1.00 0.00 C ATOM 132 C ASP A 203 -18.544 2.984 2.026 1.00 0.00 C ATOM 133 O ASP A 203 -19.092 3.722 1.195 1.00 0.00 O ATOM 134 CB ASP A 203 -17.986 4.040 4.283 1.00 0.00 C ATOM 135 CG ASP A 203 -19.104 5.095 4.146 1.00 0.00 C ATOM 136 OD1 ASP A 203 -18.787 6.297 4.052 1.00 0.00 O ATOM 137 OD2 ASP A 203 -20.302 4.724 4.143 1.00 0.00 O ATOM 0 H ASP A 203 -16.840 5.493 2.461 1.00 0.00 H new ATOM 0 HA ASP A 203 -16.740 2.690 3.177 1.00 0.00 H new ATOM 0 HB2 ASP A 203 -18.372 3.195 4.853 1.00 0.00 H new ATOM 0 HB3 ASP A 203 -17.170 4.470 4.863 1.00 0.00 H new ATOM 142 N CYS A 204 -18.852 1.690 2.181 1.00 0.00 N ATOM 143 CA CYS A 204 -19.864 0.989 1.378 1.00 0.00 C ATOM 144 C CYS A 204 -21.263 1.291 1.916 1.00 0.00 C ATOM 145 O CYS A 204 -21.611 0.802 2.982 1.00 0.00 O ATOM 146 CB CYS A 204 -19.552 -0.523 1.360 1.00 0.00 C ATOM 147 SG CYS A 204 -20.606 -1.578 0.297 1.00 0.00 S ATOM 0 H CYS A 204 -18.401 1.093 2.875 1.00 0.00 H new ATOM 0 HA CYS A 204 -19.836 1.343 0.348 1.00 0.00 H new ATOM 0 HB2 CYS A 204 -18.517 -0.651 1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 204 -19.622 -0.895 2.382 1.00 0.00 H new ATOM 0 HG CYS A 204 -20.120 -2.783 0.263 1.00 0.00 H new ATOM 152 N PRO A 205 -22.098 2.085 1.167 1.00 0.00 N ATOM 153 CA PRO A 205 -23.384 2.647 1.688 1.00 0.00 C ATOM 154 C PRO A 205 -24.355 1.569 2.215 1.00 0.00 C ATOM 155 O PRO A 205 -25.166 1.840 3.106 1.00 0.00 O ATOM 156 CB PRO A 205 -23.972 3.400 0.452 1.00 0.00 C ATOM 157 CG PRO A 205 -23.275 2.796 -0.728 1.00 0.00 C ATOM 158 CD PRO A 205 -21.881 2.489 -0.250 1.00 0.00 C ATOM 0 HA PRO A 205 -23.225 3.289 2.554 1.00 0.00 H new ATOM 0 HB2 PRO A 205 -25.052 3.268 0.385 1.00 0.00 H new ATOM 0 HB3 PRO A 205 -23.786 4.472 0.516 1.00 0.00 H new ATOM 0 HG2 PRO A 205 -23.783 1.893 -1.065 1.00 0.00 H new ATOM 0 HG3 PRO A 205 -23.259 3.486 -1.571 1.00 0.00 H new ATOM 0 HD2 PRO A 205 -21.421 1.691 -0.832 1.00 0.00 H new ATOM 0 HD3 PRO A 205 -21.227 3.357 -0.327 1.00 0.00 H new ATOM 166 N VAL A 206 -24.242 0.354 1.660 1.00 0.00 N ATOM 167 CA VAL A 206 -25.168 -0.758 1.937 1.00 0.00 C ATOM 168 C VAL A 206 -24.744 -1.608 3.182 1.00 0.00 C ATOM 169 O VAL A 206 -25.605 -2.177 3.854 1.00 0.00 O ATOM 170 CB VAL A 206 -25.337 -1.667 0.659 1.00 0.00 C ATOM 171 CG1 VAL A 206 -26.592 -2.575 0.766 1.00 0.00 C ATOM 172 CG2 VAL A 206 -25.383 -0.825 -0.649 1.00 0.00 C ATOM 0 H VAL A 206 -23.501 0.112 1.002 1.00 0.00 H new ATOM 0 HA VAL A 206 -26.132 -0.314 2.184 1.00 0.00 H new ATOM 0 HB VAL A 206 -24.457 -2.308 0.612 1.00 0.00 H new ATOM 0 HG11 VAL A 206 -26.676 -3.187 -0.132 1.00 0.00 H new ATOM 0 HG12 VAL A 206 -26.500 -3.222 1.638 1.00 0.00 H new ATOM 0 HG13 VAL A 206 -27.482 -1.955 0.867 1.00 0.00 H new ATOM 0 HG21 VAL A 206 -25.500 -1.489 -1.505 1.00 0.00 H new ATOM 0 HG22 VAL A 206 -26.225 -0.134 -0.608 1.00 0.00 H new ATOM 0 HG23 VAL A 206 -24.456 -0.261 -0.751 1.00 0.00 H new ATOM 182 N CYS A 207 -23.423 -1.699 3.504 1.00 0.00 N ATOM 183 CA CYS A 207 -22.942 -2.542 4.656 1.00 0.00 C ATOM 184 C CYS A 207 -22.004 -1.756 5.598 1.00 0.00 C ATOM 185 O CYS A 207 -22.011 -1.976 6.805 1.00 0.00 O ATOM 186 CB CYS A 207 -22.270 -3.859 4.178 1.00 0.00 C ATOM 187 SG CYS A 207 -20.645 -3.683 3.374 1.00 0.00 S ATOM 0 H CYS A 207 -22.681 -1.214 3.000 1.00 0.00 H new ATOM 0 HA CYS A 207 -23.830 -2.814 5.226 1.00 0.00 H new ATOM 0 HB2 CYS A 207 -22.158 -4.519 5.038 1.00 0.00 H new ATOM 0 HB3 CYS A 207 -22.945 -4.356 3.482 1.00 0.00 H new ATOM 0 HG CYS A 207 -20.758 -2.915 2.331 1.00 0.00 H new ATOM 192 N GLY A 208 -21.197 -0.842 5.041 1.00 0.00 N ATOM 193 CA GLY A 208 -20.417 0.119 5.843 1.00 0.00 C ATOM 194 C GLY A 208 -18.988 -0.314 6.097 1.00 0.00 C ATOM 195 O GLY A 208 -18.542 -0.377 7.245 1.00 0.00 O ATOM 0 H GLY A 208 -21.065 -0.746 4.034 1.00 0.00 H new ATOM 0 HA2 GLY A 208 -20.410 1.082 5.333 1.00 0.00 H new ATOM 0 HA3 GLY A 208 -20.917 0.269 6.800 1.00 0.00 H new ATOM 199 N VAL A 209 -18.270 -0.626 5.008 1.00 0.00 N ATOM 200 CA VAL A 209 -16.822 -0.928 5.040 1.00 0.00 C ATOM 201 C VAL A 209 -16.057 0.079 4.158 1.00 0.00 C ATOM 202 O VAL A 209 -16.454 0.322 3.013 1.00 0.00 O ATOM 203 CB VAL A 209 -16.521 -2.414 4.589 1.00 0.00 C ATOM 204 CG1 VAL A 209 -17.028 -3.418 5.649 1.00 0.00 C ATOM 205 CG2 VAL A 209 -17.135 -2.739 3.199 1.00 0.00 C ATOM 0 H VAL A 209 -18.675 -0.678 4.073 1.00 0.00 H new ATOM 0 HA VAL A 209 -16.479 -0.832 6.070 1.00 0.00 H new ATOM 0 HB VAL A 209 -15.439 -2.510 4.498 1.00 0.00 H new ATOM 0 HG11 VAL A 209 -16.812 -4.434 5.320 1.00 0.00 H new ATOM 0 HG12 VAL A 209 -16.527 -3.229 6.598 1.00 0.00 H new ATOM 0 HG13 VAL A 209 -18.104 -3.299 5.777 1.00 0.00 H new ATOM 0 HG21 VAL A 209 -16.903 -3.770 2.931 1.00 0.00 H new ATOM 0 HG22 VAL A 209 -18.217 -2.609 3.240 1.00 0.00 H new ATOM 0 HG23 VAL A 209 -16.717 -2.066 2.450 1.00 0.00 H new ATOM 215 N ASN A 210 -14.986 0.689 4.709 1.00 0.00 N ATOM 216 CA ASN A 210 -14.123 1.617 3.959 1.00 0.00 C ATOM 217 C ASN A 210 -13.149 0.814 3.089 1.00 0.00 C ATOM 218 O ASN A 210 -12.435 -0.056 3.596 1.00 0.00 O ATOM 219 CB ASN A 210 -13.349 2.548 4.915 1.00 0.00 C ATOM 220 CG ASN A 210 -12.474 3.566 4.163 1.00 0.00 C ATOM 221 OD1 ASN A 210 -11.301 3.317 3.887 1.00 0.00 O ATOM 222 ND2 ASN A 210 -13.048 4.706 3.800 1.00 0.00 N ATOM 0 H ASN A 210 -14.700 0.552 5.678 1.00 0.00 H new ATOM 0 HA ASN A 210 -14.748 2.242 3.322 1.00 0.00 H new ATOM 0 HB2 ASN A 210 -14.056 3.081 5.551 1.00 0.00 H new ATOM 0 HB3 ASN A 210 -12.720 1.948 5.572 1.00 0.00 H new ATOM 0 HD21 ASN A 210 -12.515 5.402 3.279 1.00 0.00 H new ATOM 0 HD22 ASN A 210 -14.022 4.886 4.042 1.00 0.00 H new ATOM 229 N ILE A 211 -13.131 1.111 1.782 1.00 0.00 N ATOM 230 CA ILE A 211 -12.400 0.321 0.769 1.00 0.00 C ATOM 231 C ILE A 211 -12.034 1.194 -0.441 1.00 0.00 C ATOM 232 O ILE A 211 -12.754 2.150 -0.735 1.00 0.00 O ATOM 233 CB ILE A 211 -13.247 -0.930 0.292 1.00 0.00 C ATOM 234 CG1 ILE A 211 -14.771 -0.584 0.238 1.00 0.00 C ATOM 235 CG2 ILE A 211 -12.962 -2.177 1.161 1.00 0.00 C ATOM 236 CD1 ILE A 211 -15.679 -1.747 -0.069 1.00 0.00 C ATOM 0 H ILE A 211 -13.626 1.912 1.390 1.00 0.00 H new ATOM 0 HA ILE A 211 -11.484 -0.042 1.236 1.00 0.00 H new ATOM 0 HB ILE A 211 -12.934 -1.180 -0.722 1.00 0.00 H new ATOM 0 HG12 ILE A 211 -15.065 -0.156 1.197 1.00 0.00 H new ATOM 0 HG13 ILE A 211 -14.926 0.187 -0.516 1.00 0.00 H new ATOM 0 HG21 ILE A 211 -13.561 -3.014 0.803 1.00 0.00 H new ATOM 0 HG22 ILE A 211 -11.905 -2.433 1.094 1.00 0.00 H new ATOM 0 HG23 ILE A 211 -13.219 -1.964 2.199 1.00 0.00 H new ATOM 0 HD11 ILE A 211 -16.714 -1.406 -0.084 1.00 0.00 H new ATOM 0 HD12 ILE A 211 -15.420 -2.164 -1.042 1.00 0.00 H new ATOM 0 HD13 ILE A 211 -15.561 -2.513 0.697 1.00 0.00 H new ATOM 248 N PRO A 212 -10.907 0.864 -1.175 1.00 0.00 N ATOM 249 CA PRO A 212 -10.466 1.633 -2.368 1.00 0.00 C ATOM 250 C PRO A 212 -11.503 1.619 -3.496 1.00 0.00 C ATOM 251 O PRO A 212 -12.369 0.738 -3.535 1.00 0.00 O ATOM 252 CB PRO A 212 -9.138 0.943 -2.794 1.00 0.00 C ATOM 253 CG PRO A 212 -9.216 -0.429 -2.197 1.00 0.00 C ATOM 254 CD PRO A 212 -9.973 -0.266 -0.895 1.00 0.00 C ATOM 0 HA PRO A 212 -10.335 2.691 -2.142 1.00 0.00 H new ATOM 0 HB2 PRO A 212 -9.045 0.898 -3.879 1.00 0.00 H new ATOM 0 HB3 PRO A 212 -8.271 1.488 -2.422 1.00 0.00 H new ATOM 0 HG2 PRO A 212 -9.731 -1.119 -2.866 1.00 0.00 H new ATOM 0 HG3 PRO A 212 -8.221 -0.838 -2.023 1.00 0.00 H new ATOM 0 HD2 PRO A 212 -10.512 -1.175 -0.627 1.00 0.00 H new ATOM 0 HD3 PRO A 212 -9.303 -0.037 -0.067 1.00 0.00 H new ATOM 262 N GLU A 213 -11.358 2.585 -4.420 1.00 0.00 N ATOM 263 CA GLU A 213 -12.356 2.899 -5.462 1.00 0.00 C ATOM 264 C GLU A 213 -12.759 1.665 -6.318 1.00 0.00 C ATOM 265 O GLU A 213 -13.928 1.542 -6.728 1.00 0.00 O ATOM 266 CB GLU A 213 -11.858 4.095 -6.314 1.00 0.00 C ATOM 267 CG GLU A 213 -10.489 3.885 -6.991 1.00 0.00 C ATOM 268 CD GLU A 213 -9.946 5.149 -7.674 1.00 0.00 C ATOM 269 OE1 GLU A 213 -10.250 5.376 -8.866 1.00 0.00 O ATOM 270 OE2 GLU A 213 -9.212 5.930 -7.025 1.00 0.00 O ATOM 0 H GLU A 213 -10.531 3.180 -4.466 1.00 0.00 H new ATOM 0 HA GLU A 213 -13.282 3.194 -4.967 1.00 0.00 H new ATOM 0 HB2 GLU A 213 -12.599 4.307 -7.085 1.00 0.00 H new ATOM 0 HB3 GLU A 213 -11.800 4.977 -5.676 1.00 0.00 H new ATOM 0 HG2 GLU A 213 -9.771 3.547 -6.244 1.00 0.00 H new ATOM 0 HG3 GLU A 213 -10.576 3.090 -7.731 1.00 0.00 H new ATOM 277 N SER A 214 -11.816 0.725 -6.506 1.00 0.00 N ATOM 278 CA SER A 214 -12.085 -0.545 -7.205 1.00 0.00 C ATOM 279 C SER A 214 -13.059 -1.432 -6.393 1.00 0.00 C ATOM 280 O SER A 214 -14.113 -1.865 -6.908 1.00 0.00 O ATOM 281 CB SER A 214 -10.760 -1.299 -7.466 1.00 0.00 C ATOM 282 OG SER A 214 -10.046 -1.542 -6.258 1.00 0.00 O ATOM 0 H SER A 214 -10.854 0.822 -6.181 1.00 0.00 H new ATOM 0 HA SER A 214 -12.557 -0.316 -8.161 1.00 0.00 H new ATOM 0 HB2 SER A 214 -10.972 -2.247 -7.961 1.00 0.00 H new ATOM 0 HB3 SER A 214 -10.138 -0.717 -8.146 1.00 0.00 H new ATOM 0 HG SER A 214 -9.215 -2.021 -6.460 1.00 0.00 H new ATOM 288 N HIS A 215 -12.718 -1.640 -5.102 1.00 0.00 N ATOM 289 CA HIS A 215 -13.425 -2.594 -4.242 1.00 0.00 C ATOM 290 C HIS A 215 -14.800 -2.047 -3.815 1.00 0.00 C ATOM 291 O HIS A 215 -15.722 -2.835 -3.614 1.00 0.00 O ATOM 292 CB HIS A 215 -12.549 -2.967 -3.008 1.00 0.00 C ATOM 293 CG HIS A 215 -13.015 -4.178 -2.228 1.00 0.00 C ATOM 294 ND1 HIS A 215 -12.470 -4.550 -1.023 1.00 0.00 N ATOM 295 CD2 HIS A 215 -13.954 -5.120 -2.501 1.00 0.00 C ATOM 296 CE1 HIS A 215 -13.043 -5.653 -0.597 1.00 0.00 C ATOM 297 NE2 HIS A 215 -13.946 -6.023 -1.473 1.00 0.00 N ATOM 0 H HIS A 215 -11.952 -1.153 -4.637 1.00 0.00 H new ATOM 0 HA HIS A 215 -13.605 -3.504 -4.815 1.00 0.00 H new ATOM 0 HB2 HIS A 215 -11.528 -3.144 -3.347 1.00 0.00 H new ATOM 0 HB3 HIS A 215 -12.517 -2.111 -2.334 1.00 0.00 H new ATOM 0 HD2 HIS A 215 -14.592 -5.151 -3.372 1.00 0.00 H new ATOM 0 HE1 HIS A 215 -12.809 -6.169 0.322 1.00 0.00 H new ATOM 0 HE2 HIS A 215 -14.543 -6.847 -1.400 1.00 0.00 H new ATOM 306 N ILE A 216 -14.934 -0.708 -3.666 1.00 0.00 N ATOM 307 CA ILE A 216 -16.229 -0.087 -3.302 1.00 0.00 C ATOM 308 C ILE A 216 -17.245 -0.234 -4.437 1.00 0.00 C ATOM 309 O ILE A 216 -18.393 -0.620 -4.170 1.00 0.00 O ATOM 310 CB ILE A 216 -16.116 1.427 -2.866 1.00 0.00 C ATOM 311 CG1 ILE A 216 -17.522 2.076 -2.639 1.00 0.00 C ATOM 312 CG2 ILE A 216 -15.325 2.258 -3.875 1.00 0.00 C ATOM 313 CD1 ILE A 216 -18.346 1.429 -1.576 1.00 0.00 C ATOM 0 H ILE A 216 -14.170 -0.044 -3.791 1.00 0.00 H new ATOM 0 HA ILE A 216 -16.576 -0.633 -2.425 1.00 0.00 H new ATOM 0 HB ILE A 216 -15.575 1.427 -1.920 1.00 0.00 H new ATOM 0 HG12 ILE A 216 -17.385 3.127 -2.383 1.00 0.00 H new ATOM 0 HG13 ILE A 216 -18.076 2.046 -3.577 1.00 0.00 H new ATOM 0 HG21 ILE A 216 -15.273 3.292 -3.534 1.00 0.00 H new ATOM 0 HG22 ILE A 216 -14.316 1.855 -3.967 1.00 0.00 H new ATOM 0 HG23 ILE A 216 -15.820 2.220 -4.845 1.00 0.00 H new ATOM 0 HD11 ILE A 216 -19.302 1.946 -1.491 1.00 0.00 H new ATOM 0 HD12 ILE A 216 -18.521 0.385 -1.836 1.00 0.00 H new ATOM 0 HD13 ILE A 216 -17.818 1.482 -0.624 1.00 0.00 H new ATOM 325 N ASN A 217 -16.825 0.055 -5.688 1.00 0.00 N ATOM 326 CA ASN A 217 -17.720 -0.093 -6.860 1.00 0.00 C ATOM 327 C ASN A 217 -18.300 -1.517 -6.914 1.00 0.00 C ATOM 328 O ASN A 217 -19.524 -1.694 -7.042 1.00 0.00 O ATOM 329 CB ASN A 217 -16.984 0.271 -8.182 1.00 0.00 C ATOM 330 CG ASN A 217 -16.736 1.774 -8.347 1.00 0.00 C ATOM 331 OD1 ASN A 217 -16.591 2.509 -7.368 1.00 0.00 O ATOM 332 ND2 ASN A 217 -16.684 2.247 -9.586 1.00 0.00 N ATOM 0 H ASN A 217 -15.887 0.387 -5.912 1.00 0.00 H new ATOM 0 HA ASN A 217 -18.548 0.607 -6.749 1.00 0.00 H new ATOM 0 HB2 ASN A 217 -16.029 -0.253 -8.213 1.00 0.00 H new ATOM 0 HB3 ASN A 217 -17.572 -0.088 -9.027 1.00 0.00 H new ATOM 0 HD21 ASN A 217 -16.521 3.241 -9.746 1.00 0.00 H new ATOM 0 HD22 ASN A 217 -16.807 1.616 -10.378 1.00 0.00 H new ATOM 339 N LYS A 218 -17.413 -2.513 -6.732 1.00 0.00 N ATOM 340 CA LYS A 218 -17.795 -3.937 -6.712 1.00 0.00 C ATOM 341 C LYS A 218 -18.661 -4.276 -5.472 1.00 0.00 C ATOM 342 O LYS A 218 -19.630 -5.028 -5.590 1.00 0.00 O ATOM 343 CB LYS A 218 -16.510 -4.826 -6.779 1.00 0.00 C ATOM 344 CG LYS A 218 -16.754 -6.358 -6.958 1.00 0.00 C ATOM 345 CD LYS A 218 -17.018 -7.129 -5.630 1.00 0.00 C ATOM 346 CE LYS A 218 -17.434 -8.594 -5.855 1.00 0.00 C ATOM 347 NZ LYS A 218 -16.395 -9.381 -6.569 1.00 0.00 N ATOM 0 H LYS A 218 -16.415 -2.354 -6.595 1.00 0.00 H new ATOM 0 HA LYS A 218 -18.409 -4.147 -7.587 1.00 0.00 H new ATOM 0 HB2 LYS A 218 -15.892 -4.476 -7.606 1.00 0.00 H new ATOM 0 HB3 LYS A 218 -15.937 -4.673 -5.865 1.00 0.00 H new ATOM 0 HG2 LYS A 218 -17.606 -6.502 -7.623 1.00 0.00 H new ATOM 0 HG3 LYS A 218 -15.887 -6.796 -7.452 1.00 0.00 H new ATOM 0 HD2 LYS A 218 -16.117 -7.103 -5.017 1.00 0.00 H new ATOM 0 HD3 LYS A 218 -17.800 -6.617 -5.069 1.00 0.00 H new ATOM 0 HE2 LYS A 218 -17.640 -9.061 -4.892 1.00 0.00 H new ATOM 0 HE3 LYS A 218 -18.361 -8.621 -6.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 218 -16.725 -10.359 -6.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 218 -16.215 -8.954 -7.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 218 -15.516 -9.381 -6.013 1.00 0.00 H new ATOM 361 N HIS A 219 -18.306 -3.715 -4.288 1.00 0.00 N ATOM 362 CA HIS A 219 -18.924 -4.118 -2.996 1.00 0.00 C ATOM 363 C HIS A 219 -20.358 -3.636 -2.921 1.00 0.00 C ATOM 364 O HIS A 219 -21.236 -4.409 -2.592 1.00 0.00 O ATOM 365 CB HIS A 219 -18.129 -3.609 -1.746 1.00 0.00 C ATOM 366 CG HIS A 219 -17.960 -4.649 -0.651 1.00 0.00 C ATOM 367 ND1 HIS A 219 -18.646 -4.635 0.568 1.00 0.00 N ATOM 368 CD2 HIS A 219 -17.087 -5.688 -0.639 1.00 0.00 C ATOM 369 CE1 HIS A 219 -18.141 -5.656 1.248 1.00 0.00 C ATOM 370 NE2 HIS A 219 -17.206 -6.307 0.560 1.00 0.00 N ATOM 0 H HIS A 219 -17.598 -2.986 -4.200 1.00 0.00 H new ATOM 0 HA HIS A 219 -18.896 -5.207 -2.971 1.00 0.00 H new ATOM 0 HB2 HIS A 219 -17.143 -3.273 -2.068 1.00 0.00 H new ATOM 0 HB3 HIS A 219 -18.642 -2.741 -1.332 1.00 0.00 H new ATOM 0 HD2 HIS A 219 -16.419 -5.970 -1.440 1.00 0.00 H new ATOM 0 HE1 HIS A 219 -18.453 -5.928 2.246 1.00 0.00 H new ATOM 0 HE2 HIS A 219 -16.678 -7.120 0.876 1.00 0.00 H new ATOM 378 N LEU A 220 -20.571 -2.342 -3.224 1.00 0.00 N ATOM 379 CA LEU A 220 -21.902 -1.714 -3.135 1.00 0.00 C ATOM 380 C LEU A 220 -22.834 -2.320 -4.205 1.00 0.00 C ATOM 381 O LEU A 220 -24.037 -2.432 -3.977 1.00 0.00 O ATOM 382 CB LEU A 220 -21.791 -0.147 -3.225 1.00 0.00 C ATOM 383 CG LEU A 220 -21.706 0.529 -4.655 1.00 0.00 C ATOM 384 CD1 LEU A 220 -23.115 0.845 -5.223 1.00 0.00 C ATOM 385 CD2 LEU A 220 -20.827 1.809 -4.640 1.00 0.00 C ATOM 0 H LEU A 220 -19.834 -1.709 -3.534 1.00 0.00 H new ATOM 0 HA LEU A 220 -22.345 -1.927 -2.162 1.00 0.00 H new ATOM 0 HB2 LEU A 220 -22.654 0.275 -2.711 1.00 0.00 H new ATOM 0 HB3 LEU A 220 -20.906 0.154 -2.664 1.00 0.00 H new ATOM 0 HG LEU A 220 -21.229 -0.196 -5.314 1.00 0.00 H new ATOM 0 HD11 LEU A 220 -23.016 1.308 -6.205 1.00 0.00 H new ATOM 0 HD12 LEU A 220 -23.687 -0.079 -5.313 1.00 0.00 H new ATOM 0 HD13 LEU A 220 -23.634 1.528 -4.550 1.00 0.00 H new ATOM 0 HD21 LEU A 220 -20.796 2.241 -5.640 1.00 0.00 H new ATOM 0 HD22 LEU A 220 -21.251 2.534 -3.945 1.00 0.00 H new ATOM 0 HD23 LEU A 220 -19.816 1.552 -4.324 1.00 0.00 H new ATOM 397 N ASP A 221 -22.237 -2.713 -5.354 1.00 0.00 N ATOM 398 CA ASP A 221 -22.927 -3.444 -6.440 1.00 0.00 C ATOM 399 C ASP A 221 -23.447 -4.815 -5.945 1.00 0.00 C ATOM 400 O ASP A 221 -24.639 -5.116 -6.033 1.00 0.00 O ATOM 401 CB ASP A 221 -21.934 -3.630 -7.618 1.00 0.00 C ATOM 402 CG ASP A 221 -22.529 -4.397 -8.804 1.00 0.00 C ATOM 403 OD1 ASP A 221 -23.317 -3.803 -9.572 1.00 0.00 O ATOM 404 OD2 ASP A 221 -22.217 -5.596 -8.976 1.00 0.00 O ATOM 0 H ASP A 221 -21.254 -2.529 -5.554 1.00 0.00 H new ATOM 0 HA ASP A 221 -23.792 -2.869 -6.771 1.00 0.00 H new ATOM 0 HB2 ASP A 221 -21.600 -2.650 -7.960 1.00 0.00 H new ATOM 0 HB3 ASP A 221 -21.052 -4.160 -7.259 1.00 0.00 H new ATOM 409 N SER A 222 -22.518 -5.618 -5.400 1.00 0.00 N ATOM 410 CA SER A 222 -22.791 -6.978 -4.896 1.00 0.00 C ATOM 411 C SER A 222 -23.650 -6.936 -3.607 1.00 0.00 C ATOM 412 O SER A 222 -24.353 -7.900 -3.284 1.00 0.00 O ATOM 413 CB SER A 222 -21.452 -7.699 -4.635 1.00 0.00 C ATOM 414 OG SER A 222 -21.642 -9.008 -4.120 1.00 0.00 O ATOM 0 H SER A 222 -21.543 -5.339 -5.295 1.00 0.00 H new ATOM 0 HA SER A 222 -23.359 -7.526 -5.647 1.00 0.00 H new ATOM 0 HB2 SER A 222 -20.883 -7.754 -5.563 1.00 0.00 H new ATOM 0 HB3 SER A 222 -20.858 -7.116 -3.931 1.00 0.00 H new ATOM 0 HG SER A 222 -20.770 -9.430 -3.970 1.00 0.00 H new ATOM 420 N CYS A 223 -23.582 -5.800 -2.893 1.00 0.00 N ATOM 421 CA CYS A 223 -24.350 -5.558 -1.657 1.00 0.00 C ATOM 422 C CYS A 223 -25.787 -5.118 -1.977 1.00 0.00 C ATOM 423 O CYS A 223 -26.711 -5.378 -1.204 1.00 0.00 O ATOM 424 CB CYS A 223 -23.614 -4.523 -0.776 1.00 0.00 C ATOM 425 SG CYS A 223 -22.207 -5.222 0.143 1.00 0.00 S ATOM 0 H CYS A 223 -22.987 -5.015 -3.159 1.00 0.00 H new ATOM 0 HA CYS A 223 -24.422 -6.490 -1.097 1.00 0.00 H new ATOM 0 HB2 CYS A 223 -23.257 -3.709 -1.407 1.00 0.00 H new ATOM 0 HB3 CYS A 223 -24.322 -4.091 -0.068 1.00 0.00 H new ATOM 0 HG CYS A 223 -21.149 -5.217 -0.613 1.00 0.00 H new ATOM 430 N LEU A 224 -25.957 -4.437 -3.126 1.00 0.00 N ATOM 431 CA LEU A 224 -27.284 -4.076 -3.661 1.00 0.00 C ATOM 432 C LEU A 224 -27.931 -5.339 -4.279 1.00 0.00 C ATOM 433 O LEU A 224 -29.157 -5.458 -4.350 1.00 0.00 O ATOM 434 CB LEU A 224 -27.120 -2.918 -4.701 1.00 0.00 C ATOM 435 CG LEU A 224 -28.395 -2.102 -5.130 1.00 0.00 C ATOM 436 CD1 LEU A 224 -29.265 -2.827 -6.179 1.00 0.00 C ATOM 437 CD2 LEU A 224 -29.230 -1.674 -3.902 1.00 0.00 C ATOM 0 H LEU A 224 -25.181 -4.122 -3.708 1.00 0.00 H new ATOM 0 HA LEU A 224 -27.944 -3.715 -2.872 1.00 0.00 H new ATOM 0 HB2 LEU A 224 -26.396 -2.211 -4.297 1.00 0.00 H new ATOM 0 HB3 LEU A 224 -26.681 -3.344 -5.603 1.00 0.00 H new ATOM 0 HG LEU A 224 -28.024 -1.202 -5.620 1.00 0.00 H new ATOM 0 HD11 LEU A 224 -30.126 -2.207 -6.428 1.00 0.00 H new ATOM 0 HD12 LEU A 224 -28.676 -3.008 -7.078 1.00 0.00 H new ATOM 0 HD13 LEU A 224 -29.608 -3.778 -5.772 1.00 0.00 H new ATOM 0 HD21 LEU A 224 -30.103 -1.112 -4.234 1.00 0.00 H new ATOM 0 HD22 LEU A 224 -29.554 -2.560 -3.356 1.00 0.00 H new ATOM 0 HD23 LEU A 224 -28.622 -1.047 -3.249 1.00 0.00 H new