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 161:sc= 0.436 USER MOD Set 1.2: A 207 CYS SG : rot -56:sc= -0.83 USER MOD Set 1.3: A 215 HIS : no HD1:sc= -0.013 K(o=-0.26,f=-1.3) USER MOD Set 1.4: A 219 HIS : no HD1:sc= 0.0179 K(o=-0.26,f=-1.2) USER MOD Set 1.5: A 223 CYS SG : rot 84:sc= 0.128 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=-0.00406 K(o=-0.0041,f=-0.55) USER MOD Single : A 214 SER OG : rot 180:sc= 0.00389 USER MOD Single : A 217 ASN :FLIP amide:sc= 1.17 F(o=-0.041,f=1.2) 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 -8.281 6.364 -3.724 1.00 0.00 N ATOM 79 CA THR A 200 -9.240 6.836 -2.718 1.00 0.00 C ATOM 80 C THR A 200 -9.961 5.639 -2.077 1.00 0.00 C ATOM 81 O THR A 200 -10.154 4.601 -2.724 1.00 0.00 O ATOM 82 CB THR A 200 -10.268 7.840 -3.338 1.00 0.00 C ATOM 83 OG1 THR A 200 -11.105 8.405 -2.310 1.00 0.00 O ATOM 84 CG2 THR A 200 -11.155 7.196 -4.414 1.00 0.00 C ATOM 0 HA THR A 200 -8.689 7.370 -1.944 1.00 0.00 H new ATOM 0 HB THR A 200 -9.681 8.623 -3.817 1.00 0.00 H new ATOM 0 HG1 THR A 200 -11.741 9.032 -2.714 1.00 0.00 H new ATOM 0 HG21 THR A 200 -11.848 7.940 -4.808 1.00 0.00 H new ATOM 0 HG22 THR A 200 -10.530 6.819 -5.223 1.00 0.00 H new ATOM 0 HG23 THR A 200 -11.718 6.372 -3.976 1.00 0.00 H new ATOM 92 N LYS A 201 -10.318 5.778 -0.791 1.00 0.00 N ATOM 93 CA LYS A 201 -11.100 4.772 -0.062 1.00 0.00 C ATOM 94 C LYS A 201 -12.329 5.432 0.563 1.00 0.00 C ATOM 95 O LYS A 201 -12.213 6.479 1.206 1.00 0.00 O ATOM 96 CB LYS A 201 -10.254 4.080 1.044 1.00 0.00 C ATOM 97 CG LYS A 201 -9.020 3.309 0.528 1.00 0.00 C ATOM 98 CD LYS A 201 -8.424 2.372 1.600 1.00 0.00 C ATOM 99 CE LYS A 201 -7.402 1.379 1.021 1.00 0.00 C ATOM 100 NZ LYS A 201 -6.936 0.399 2.036 1.00 0.00 N ATOM 0 H LYS A 201 -10.072 6.592 -0.228 1.00 0.00 H new ATOM 0 HA LYS A 201 -11.411 4.006 -0.773 1.00 0.00 H new ATOM 0 HB2 LYS A 201 -9.921 4.837 1.754 1.00 0.00 H new ATOM 0 HB3 LYS A 201 -10.894 3.388 1.592 1.00 0.00 H new ATOM 0 HG2 LYS A 201 -9.300 2.724 -0.348 1.00 0.00 H new ATOM 0 HG3 LYS A 201 -8.259 4.020 0.206 1.00 0.00 H new ATOM 0 HD2 LYS A 201 -7.944 2.971 2.374 1.00 0.00 H new ATOM 0 HD3 LYS A 201 -9.230 1.818 2.081 1.00 0.00 H new ATOM 0 HE2 LYS A 201 -7.850 0.846 0.183 1.00 0.00 H new ATOM 0 HE3 LYS A 201 -6.546 1.928 0.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 201 -6.249 -0.250 1.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 201 -6.484 0.904 2.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 201 -7.748 -0.144 2.393 1.00 0.00 H new ATOM 114 N VAL A 202 -13.499 4.802 0.379 1.00 0.00 N ATOM 115 CA VAL A 202 -14.783 5.301 0.911 1.00 0.00 C ATOM 116 C VAL A 202 -15.571 4.140 1.546 1.00 0.00 C ATOM 117 O VAL A 202 -15.286 2.962 1.286 1.00 0.00 O ATOM 118 CB VAL A 202 -15.656 6.019 -0.198 1.00 0.00 C ATOM 119 CG1 VAL A 202 -15.000 7.344 -0.670 1.00 0.00 C ATOM 120 CG2 VAL A 202 -15.924 5.086 -1.400 1.00 0.00 C ATOM 0 H VAL A 202 -13.585 3.930 -0.143 1.00 0.00 H new ATOM 0 HA VAL A 202 -14.556 6.049 1.671 1.00 0.00 H new ATOM 0 HB VAL A 202 -16.615 6.263 0.259 1.00 0.00 H new ATOM 0 HG11 VAL A 202 -15.627 7.809 -1.431 1.00 0.00 H new ATOM 0 HG12 VAL A 202 -14.896 8.021 0.178 1.00 0.00 H new ATOM 0 HG13 VAL A 202 -14.016 7.134 -1.089 1.00 0.00 H new ATOM 0 HG21 VAL A 202 -16.526 5.612 -2.141 1.00 0.00 H new ATOM 0 HG22 VAL A 202 -14.976 4.788 -1.847 1.00 0.00 H new ATOM 0 HG23 VAL A 202 -16.460 4.200 -1.060 1.00 0.00 H new ATOM 130 N ASP A 203 -16.549 4.499 2.391 1.00 0.00 N ATOM 131 CA ASP A 203 -17.414 3.526 3.093 1.00 0.00 C ATOM 132 C ASP A 203 -18.535 3.028 2.166 1.00 0.00 C ATOM 133 O ASP A 203 -19.016 3.763 1.297 1.00 0.00 O ATOM 134 CB ASP A 203 -17.989 4.123 4.408 1.00 0.00 C ATOM 135 CG ASP A 203 -18.866 5.366 4.198 1.00 0.00 C ATOM 136 OD1 ASP A 203 -18.309 6.465 3.975 1.00 0.00 O ATOM 137 OD2 ASP A 203 -20.110 5.257 4.247 1.00 0.00 O ATOM 0 H ASP A 203 -16.766 5.471 2.610 1.00 0.00 H new ATOM 0 HA ASP A 203 -16.800 2.669 3.369 1.00 0.00 H new ATOM 0 HB2 ASP A 203 -18.576 3.358 4.916 1.00 0.00 H new ATOM 0 HB3 ASP A 203 -17.162 4.382 5.070 1.00 0.00 H new ATOM 142 N CYS A 204 -18.917 1.756 2.351 1.00 0.00 N ATOM 143 CA CYS A 204 -19.911 1.066 1.511 1.00 0.00 C ATOM 144 C CYS A 204 -21.323 1.460 1.957 1.00 0.00 C ATOM 145 O CYS A 204 -21.692 1.182 3.092 1.00 0.00 O ATOM 146 CB CYS A 204 -19.666 -0.460 1.586 1.00 0.00 C ATOM 147 SG CYS A 204 -20.583 -1.532 0.421 1.00 0.00 S ATOM 0 H CYS A 204 -18.541 1.169 3.096 1.00 0.00 H new ATOM 0 HA CYS A 204 -19.810 1.365 0.468 1.00 0.00 H new ATOM 0 HB2 CYS A 204 -18.601 -0.636 1.435 1.00 0.00 H new ATOM 0 HB3 CYS A 204 -19.902 -0.787 2.598 1.00 0.00 H new ATOM 0 HG CYS A 204 -19.994 -2.688 0.339 1.00 0.00 H new ATOM 152 N PRO A 205 -22.146 2.116 1.068 1.00 0.00 N ATOM 153 CA PRO A 205 -23.462 2.701 1.461 1.00 0.00 C ATOM 154 C PRO A 205 -24.438 1.649 2.019 1.00 0.00 C ATOM 155 O PRO A 205 -25.335 1.968 2.804 1.00 0.00 O ATOM 156 CB PRO A 205 -23.996 3.322 0.135 1.00 0.00 C ATOM 157 CG PRO A 205 -23.257 2.602 -0.949 1.00 0.00 C ATOM 158 CD PRO A 205 -21.882 2.333 -0.381 1.00 0.00 C ATOM 0 HA PRO A 205 -23.360 3.427 2.268 1.00 0.00 H new ATOM 0 HB2 PRO A 205 -25.073 3.184 0.039 1.00 0.00 H new ATOM 0 HB3 PRO A 205 -23.808 4.395 0.097 1.00 0.00 H new ATOM 0 HG2 PRO A 205 -23.760 1.673 -1.219 1.00 0.00 H new ATOM 0 HG3 PRO A 205 -23.198 3.207 -1.854 1.00 0.00 H new ATOM 0 HD2 PRO A 205 -21.421 1.459 -0.841 1.00 0.00 H new ATOM 0 HD3 PRO A 205 -21.207 3.173 -0.546 1.00 0.00 H new ATOM 166 N VAL A 206 -24.243 0.391 1.585 1.00 0.00 N ATOM 167 CA VAL A 206 -25.110 -0.726 1.962 1.00 0.00 C ATOM 168 C VAL A 206 -24.667 -1.391 3.292 1.00 0.00 C ATOM 169 O VAL A 206 -25.451 -1.453 4.229 1.00 0.00 O ATOM 170 CB VAL A 206 -25.175 -1.804 0.823 1.00 0.00 C ATOM 171 CG1 VAL A 206 -26.327 -2.814 1.083 1.00 0.00 C ATOM 172 CG2 VAL A 206 -25.292 -1.151 -0.591 1.00 0.00 C ATOM 0 H VAL A 206 -23.479 0.126 0.964 1.00 0.00 H new ATOM 0 HA VAL A 206 -26.105 -0.307 2.112 1.00 0.00 H new ATOM 0 HB VAL A 206 -24.235 -2.356 0.838 1.00 0.00 H new ATOM 0 HG11 VAL A 206 -26.352 -3.551 0.281 1.00 0.00 H new ATOM 0 HG12 VAL A 206 -26.160 -3.319 2.035 1.00 0.00 H new ATOM 0 HG13 VAL A 206 -27.277 -2.281 1.116 1.00 0.00 H new ATOM 0 HG21 VAL A 206 -25.334 -1.932 -1.350 1.00 0.00 H new ATOM 0 HG22 VAL A 206 -26.199 -0.548 -0.640 1.00 0.00 H new ATOM 0 HG23 VAL A 206 -24.425 -0.516 -0.771 1.00 0.00 H new ATOM 182 N CYS A 207 -23.400 -1.893 3.377 1.00 0.00 N ATOM 183 CA CYS A 207 -22.946 -2.697 4.561 1.00 0.00 C ATOM 184 C CYS A 207 -22.035 -1.890 5.519 1.00 0.00 C ATOM 185 O CYS A 207 -21.867 -2.274 6.680 1.00 0.00 O ATOM 186 CB CYS A 207 -22.261 -4.019 4.113 1.00 0.00 C ATOM 187 SG CYS A 207 -20.596 -3.853 3.389 1.00 0.00 S ATOM 0 H CYS A 207 -22.687 -1.761 2.660 1.00 0.00 H new ATOM 0 HA CYS A 207 -23.842 -2.952 5.126 1.00 0.00 H new ATOM 0 HB2 CYS A 207 -22.195 -4.681 4.976 1.00 0.00 H new ATOM 0 HB3 CYS A 207 -22.905 -4.509 3.383 1.00 0.00 H new ATOM 0 HG CYS A 207 -20.640 -3.030 2.384 1.00 0.00 H new ATOM 192 N GLY A 208 -21.431 -0.797 5.019 1.00 0.00 N ATOM 193 CA GLY A 208 -20.733 0.188 5.863 1.00 0.00 C ATOM 194 C GLY A 208 -19.296 -0.171 6.178 1.00 0.00 C ATOM 195 O GLY A 208 -18.863 -0.065 7.331 1.00 0.00 O ATOM 0 H GLY A 208 -21.413 -0.573 4.024 1.00 0.00 H new ATOM 0 HA2 GLY A 208 -20.752 1.156 5.363 1.00 0.00 H new ATOM 0 HA3 GLY A 208 -21.281 0.301 6.799 1.00 0.00 H new ATOM 199 N VAL A 209 -18.543 -0.595 5.151 1.00 0.00 N ATOM 200 CA VAL A 209 -17.101 -0.903 5.287 1.00 0.00 C ATOM 201 C VAL A 209 -16.261 0.024 4.398 1.00 0.00 C ATOM 202 O VAL A 209 -16.649 0.307 3.259 1.00 0.00 O ATOM 203 CB VAL A 209 -16.778 -2.411 4.960 1.00 0.00 C ATOM 204 CG1 VAL A 209 -17.436 -3.350 5.998 1.00 0.00 C ATOM 205 CG2 VAL A 209 -17.202 -2.799 3.519 1.00 0.00 C ATOM 0 H VAL A 209 -18.908 -0.735 4.209 1.00 0.00 H new ATOM 0 HA VAL A 209 -16.838 -0.731 6.331 1.00 0.00 H new ATOM 0 HB VAL A 209 -15.696 -2.530 5.020 1.00 0.00 H new ATOM 0 HG11 VAL A 209 -17.200 -4.386 5.753 1.00 0.00 H new ATOM 0 HG12 VAL A 209 -17.055 -3.117 6.992 1.00 0.00 H new ATOM 0 HG13 VAL A 209 -18.517 -3.210 5.981 1.00 0.00 H new ATOM 0 HG21 VAL A 209 -16.960 -3.846 3.338 1.00 0.00 H new ATOM 0 HG22 VAL A 209 -18.275 -2.649 3.403 1.00 0.00 H new ATOM 0 HG23 VAL A 209 -16.669 -2.175 2.802 1.00 0.00 H new ATOM 215 N ASN A 210 -15.123 0.506 4.934 1.00 0.00 N ATOM 216 CA ASN A 210 -14.176 1.339 4.176 1.00 0.00 C ATOM 217 C ASN A 210 -13.314 0.446 3.271 1.00 0.00 C ATOM 218 O ASN A 210 -12.744 -0.552 3.727 1.00 0.00 O ATOM 219 CB ASN A 210 -13.282 2.176 5.113 1.00 0.00 C ATOM 220 CG ASN A 210 -12.359 3.129 4.347 1.00 0.00 C ATOM 221 OD1 ASN A 210 -11.205 2.805 4.059 1.00 0.00 O ATOM 222 ND2 ASN A 210 -12.878 4.301 3.983 1.00 0.00 N ATOM 0 H ASN A 210 -14.838 0.329 5.897 1.00 0.00 H new ATOM 0 HA ASN A 210 -14.748 2.035 3.562 1.00 0.00 H new ATOM 0 HB2 ASN A 210 -13.911 2.752 5.791 1.00 0.00 H new ATOM 0 HB3 ASN A 210 -12.679 1.507 5.728 1.00 0.00 H new ATOM 0 HD21 ASN A 210 -12.316 4.964 3.448 1.00 0.00 H new ATOM 0 HD22 ASN A 210 -13.837 4.536 4.239 1.00 0.00 H new ATOM 229 N ILE A 211 -13.220 0.838 1.998 1.00 0.00 N ATOM 230 CA ILE A 211 -12.637 0.023 0.916 1.00 0.00 C ATOM 231 C ILE A 211 -12.136 0.933 -0.216 1.00 0.00 C ATOM 232 O ILE A 211 -12.714 2.005 -0.430 1.00 0.00 O ATOM 233 CB ILE A 211 -13.692 -1.015 0.338 1.00 0.00 C ATOM 234 CG1 ILE A 211 -15.139 -0.430 0.411 1.00 0.00 C ATOM 235 CG2 ILE A 211 -13.578 -2.394 1.030 1.00 0.00 C ATOM 236 CD1 ILE A 211 -16.248 -1.406 0.115 1.00 0.00 C ATOM 0 H ILE A 211 -13.552 1.748 1.679 1.00 0.00 H new ATOM 0 HA ILE A 211 -11.801 -0.538 1.334 1.00 0.00 H new ATOM 0 HB ILE A 211 -13.461 -1.182 -0.714 1.00 0.00 H new ATOM 0 HG12 ILE A 211 -15.296 -0.019 1.408 1.00 0.00 H new ATOM 0 HG13 ILE A 211 -15.212 0.401 -0.291 1.00 0.00 H new ATOM 0 HG21 ILE A 211 -14.316 -3.076 0.607 1.00 0.00 H new ATOM 0 HG22 ILE A 211 -12.578 -2.799 0.873 1.00 0.00 H new ATOM 0 HG23 ILE A 211 -13.759 -2.281 2.099 1.00 0.00 H new ATOM 0 HD11 ILE A 211 -17.210 -0.899 0.193 1.00 0.00 H new ATOM 0 HD12 ILE A 211 -16.126 -1.800 -0.894 1.00 0.00 H new ATOM 0 HD13 ILE A 211 -16.212 -2.226 0.832 1.00 0.00 H new ATOM 248 N PRO A 212 -11.065 0.514 -0.979 1.00 0.00 N ATOM 249 CA PRO A 212 -10.545 1.302 -2.116 1.00 0.00 C ATOM 250 C PRO A 212 -11.567 1.425 -3.256 1.00 0.00 C ATOM 251 O PRO A 212 -12.504 0.634 -3.337 1.00 0.00 O ATOM 252 CB PRO A 212 -9.272 0.530 -2.557 1.00 0.00 C ATOM 253 CG PRO A 212 -9.505 -0.874 -2.089 1.00 0.00 C ATOM 254 CD PRO A 212 -10.284 -0.748 -0.792 1.00 0.00 C ATOM 0 HA PRO A 212 -10.331 2.334 -1.837 1.00 0.00 H new ATOM 0 HB2 PRO A 212 -9.137 0.571 -3.638 1.00 0.00 H new ATOM 0 HB3 PRO A 212 -8.374 0.955 -2.107 1.00 0.00 H new ATOM 0 HG2 PRO A 212 -10.065 -1.446 -2.829 1.00 0.00 H new ATOM 0 HG3 PRO A 212 -8.561 -1.396 -1.930 1.00 0.00 H new ATOM 0 HD2 PRO A 212 -10.938 -1.605 -0.631 1.00 0.00 H new ATOM 0 HD3 PRO A 212 -9.621 -0.686 0.071 1.00 0.00 H new ATOM 262 N GLU A 213 -11.339 2.417 -4.126 1.00 0.00 N ATOM 263 CA GLU A 213 -12.260 2.827 -5.204 1.00 0.00 C ATOM 264 C GLU A 213 -12.715 1.652 -6.109 1.00 0.00 C ATOM 265 O GLU A 213 -13.892 1.566 -6.492 1.00 0.00 O ATOM 266 CB GLU A 213 -11.598 3.959 -6.014 1.00 0.00 C ATOM 267 CG GLU A 213 -10.201 3.615 -6.567 1.00 0.00 C ATOM 268 CD GLU A 213 -9.577 4.780 -7.344 1.00 0.00 C ATOM 269 OE1 GLU A 213 -9.867 4.913 -8.553 1.00 0.00 O ATOM 270 OE2 GLU A 213 -8.809 5.565 -6.751 1.00 0.00 O ATOM 0 H GLU A 213 -10.486 2.975 -4.102 1.00 0.00 H new ATOM 0 HA GLU A 213 -13.180 3.191 -4.746 1.00 0.00 H new ATOM 0 HB2 GLU A 213 -12.250 4.222 -6.847 1.00 0.00 H new ATOM 0 HB3 GLU A 213 -11.517 4.843 -5.381 1.00 0.00 H new ATOM 0 HG2 GLU A 213 -9.544 3.339 -5.742 1.00 0.00 H new ATOM 0 HG3 GLU A 213 -10.276 2.745 -7.220 1.00 0.00 H new ATOM 277 N SER A 214 -11.790 0.736 -6.401 1.00 0.00 N ATOM 278 CA SER A 214 -12.077 -0.476 -7.178 1.00 0.00 C ATOM 279 C SER A 214 -13.046 -1.406 -6.401 1.00 0.00 C ATOM 280 O SER A 214 -14.086 -1.850 -6.930 1.00 0.00 O ATOM 281 CB SER A 214 -10.745 -1.190 -7.488 1.00 0.00 C ATOM 282 OG SER A 214 -9.982 -1.380 -6.299 1.00 0.00 O ATOM 0 H SER A 214 -10.817 0.812 -6.105 1.00 0.00 H new ATOM 0 HA SER A 214 -12.567 -0.209 -8.114 1.00 0.00 H new ATOM 0 HB2 SER A 214 -10.945 -2.154 -7.955 1.00 0.00 H new ATOM 0 HB3 SER A 214 -10.170 -0.602 -8.204 1.00 0.00 H new ATOM 0 HG SER A 214 -9.143 -1.836 -6.518 1.00 0.00 H new ATOM 288 N HIS A 215 -12.718 -1.636 -5.114 1.00 0.00 N ATOM 289 CA HIS A 215 -13.426 -2.608 -4.273 1.00 0.00 C ATOM 290 C HIS A 215 -14.784 -2.053 -3.811 1.00 0.00 C ATOM 291 O HIS A 215 -15.671 -2.836 -3.528 1.00 0.00 O ATOM 292 CB HIS A 215 -12.543 -3.017 -3.056 1.00 0.00 C ATOM 293 CG HIS A 215 -12.977 -4.275 -2.321 1.00 0.00 C ATOM 294 ND1 HIS A 215 -12.447 -4.651 -1.105 1.00 0.00 N ATOM 295 CD2 HIS A 215 -13.850 -5.264 -2.659 1.00 0.00 C ATOM 296 CE1 HIS A 215 -12.973 -5.801 -0.729 1.00 0.00 C ATOM 297 NE2 HIS A 215 -13.826 -6.197 -1.654 1.00 0.00 N ATOM 0 H HIS A 215 -11.958 -1.153 -4.635 1.00 0.00 H new ATOM 0 HA HIS A 215 -13.621 -3.500 -4.869 1.00 0.00 H new ATOM 0 HB2 HIS A 215 -11.519 -3.156 -3.404 1.00 0.00 H new ATOM 0 HB3 HIS A 215 -12.529 -2.190 -2.346 1.00 0.00 H new ATOM 0 HD2 HIS A 215 -14.452 -5.306 -3.555 1.00 0.00 H new ATOM 0 HE1 HIS A 215 -12.743 -6.330 0.184 1.00 0.00 H new ATOM 0 HE2 HIS A 215 -14.377 -7.055 -1.626 1.00 0.00 H new ATOM 306 N ILE A 216 -14.954 -0.705 -3.747 1.00 0.00 N ATOM 307 CA ILE A 216 -16.242 -0.095 -3.338 1.00 0.00 C ATOM 308 C ILE A 216 -17.274 -0.222 -4.456 1.00 0.00 C ATOM 309 O ILE A 216 -18.407 -0.625 -4.181 1.00 0.00 O ATOM 310 CB ILE A 216 -16.132 1.407 -2.848 1.00 0.00 C ATOM 311 CG1 ILE A 216 -17.532 2.021 -2.512 1.00 0.00 C ATOM 312 CG2 ILE A 216 -15.423 2.292 -3.872 1.00 0.00 C ATOM 313 CD1 ILE A 216 -18.308 1.283 -1.464 1.00 0.00 C ATOM 0 H ILE A 216 -14.223 -0.030 -3.971 1.00 0.00 H new ATOM 0 HA ILE A 216 -16.569 -0.661 -2.466 1.00 0.00 H new ATOM 0 HB ILE A 216 -15.536 1.379 -1.936 1.00 0.00 H new ATOM 0 HG12 ILE A 216 -17.392 3.050 -2.182 1.00 0.00 H new ATOM 0 HG13 ILE A 216 -18.126 2.057 -3.425 1.00 0.00 H new ATOM 0 HG21 ILE A 216 -15.370 3.313 -3.495 1.00 0.00 H new ATOM 0 HG22 ILE A 216 -14.415 1.915 -4.043 1.00 0.00 H new ATOM 0 HG23 ILE A 216 -15.978 2.280 -4.810 1.00 0.00 H new ATOM 0 HD11 ILE A 216 -19.263 1.782 -1.299 1.00 0.00 H new ATOM 0 HD12 ILE A 216 -18.486 0.260 -1.796 1.00 0.00 H new ATOM 0 HD13 ILE A 216 -17.741 1.269 -0.533 1.00 0.00 H new ATOM 325 N ASN A 217 -16.886 0.101 -5.712 1.00 0.00 N ATOM 326 CA ASN A 217 -17.802 -0.049 -6.866 1.00 0.00 C ATOM 327 C ASN A 217 -18.328 -1.499 -6.946 1.00 0.00 C ATOM 328 O ASN A 217 -19.543 -1.740 -7.067 1.00 0.00 O ATOM 329 CB ASN A 217 -17.115 0.374 -8.190 1.00 0.00 C ATOM 330 CG ASN A 217 -16.999 1.899 -8.334 1.00 0.00 C ATOM 331 OD1 ASN A 217 -18.044 2.533 -8.854 1.00 0.00 O flip ATOM 332 ND2 ASN A 217 -15.998 2.504 -7.966 1.00 0.00 N flip ATOM 0 H ASN A 217 -15.962 0.461 -5.950 1.00 0.00 H new ATOM 0 HA ASN A 217 -18.652 0.617 -6.717 1.00 0.00 H new ATOM 0 HB2 ASN A 217 -16.120 -0.068 -8.236 1.00 0.00 H new ATOM 0 HB3 ASN A 217 -17.681 -0.025 -9.032 1.00 0.00 H new ATOM 0 HD21 ASN A 217 -15.210 1.992 -7.570 1.00 0.00 H new ATOM 0 HD22 ASN A 217 -15.954 3.519 -8.056 1.00 0.00 H new ATOM 339 N LYS A 218 -17.388 -2.447 -6.776 1.00 0.00 N ATOM 340 CA LYS A 218 -17.680 -3.889 -6.770 1.00 0.00 C ATOM 341 C LYS A 218 -18.536 -4.298 -5.535 1.00 0.00 C ATOM 342 O LYS A 218 -19.492 -5.079 -5.668 1.00 0.00 O ATOM 343 CB LYS A 218 -16.328 -4.672 -6.841 1.00 0.00 C ATOM 344 CG LYS A 218 -16.433 -6.217 -7.016 1.00 0.00 C ATOM 345 CD LYS A 218 -16.591 -6.995 -5.681 1.00 0.00 C ATOM 346 CE LYS A 218 -16.826 -8.498 -5.883 1.00 0.00 C ATOM 347 NZ LYS A 218 -16.847 -9.222 -4.591 1.00 0.00 N ATOM 0 H LYS A 218 -16.401 -2.231 -6.638 1.00 0.00 H new ATOM 0 HA LYS A 218 -18.282 -4.143 -7.642 1.00 0.00 H new ATOM 0 HB2 LYS A 218 -15.745 -4.273 -7.671 1.00 0.00 H new ATOM 0 HB3 LYS A 218 -15.766 -4.468 -5.929 1.00 0.00 H new ATOM 0 HG2 LYS A 218 -17.284 -6.442 -7.659 1.00 0.00 H new ATOM 0 HG3 LYS A 218 -15.541 -6.575 -7.530 1.00 0.00 H new ATOM 0 HD2 LYS A 218 -15.696 -6.852 -5.076 1.00 0.00 H new ATOM 0 HD3 LYS A 218 -17.426 -6.575 -5.120 1.00 0.00 H new ATOM 0 HE2 LYS A 218 -17.771 -8.653 -6.404 1.00 0.00 H new ATOM 0 HE3 LYS A 218 -16.041 -8.908 -6.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 218 -17.008 -10.235 -4.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 218 -15.936 -9.094 -4.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 218 -17.612 -8.847 -3.995 1.00 0.00 H new ATOM 361 N HIS A 219 -18.195 -3.757 -4.340 1.00 0.00 N ATOM 362 CA HIS A 219 -18.820 -4.179 -3.049 1.00 0.00 C ATOM 363 C HIS A 219 -20.269 -3.734 -3.012 1.00 0.00 C ATOM 364 O HIS A 219 -21.157 -4.549 -2.810 1.00 0.00 O ATOM 365 CB HIS A 219 -18.073 -3.600 -1.799 1.00 0.00 C ATOM 366 CG HIS A 219 -17.839 -4.587 -0.675 1.00 0.00 C ATOM 367 ND1 HIS A 219 -18.465 -4.520 0.577 1.00 0.00 N ATOM 368 CD2 HIS A 219 -16.946 -5.605 -0.660 1.00 0.00 C ATOM 369 CE1 HIS A 219 -17.901 -5.496 1.278 1.00 0.00 C ATOM 370 NE2 HIS A 219 -16.986 -6.168 0.576 1.00 0.00 N ATOM 0 H HIS A 219 -17.491 -3.026 -4.237 1.00 0.00 H new ATOM 0 HA HIS A 219 -18.750 -5.266 -3.001 1.00 0.00 H new ATOM 0 HB2 HIS A 219 -17.109 -3.206 -2.122 1.00 0.00 H new ATOM 0 HB3 HIS A 219 -18.647 -2.759 -1.410 1.00 0.00 H new ATOM 0 HD2 HIS A 219 -16.316 -5.913 -1.481 1.00 0.00 H new ATOM 0 HE1 HIS A 219 -18.155 -5.721 2.303 1.00 0.00 H new ATOM 0 HE2 HIS A 219 -16.424 -6.954 0.904 1.00 0.00 H new ATOM 378 N LEU A 220 -20.481 -2.417 -3.223 1.00 0.00 N ATOM 379 CA LEU A 220 -21.799 -1.784 -3.126 1.00 0.00 C ATOM 380 C LEU A 220 -22.753 -2.386 -4.174 1.00 0.00 C ATOM 381 O LEU A 220 -23.948 -2.465 -3.928 1.00 0.00 O ATOM 382 CB LEU A 220 -21.685 -0.220 -3.240 1.00 0.00 C ATOM 383 CG LEU A 220 -21.531 0.437 -4.673 1.00 0.00 C ATOM 384 CD1 LEU A 220 -22.898 0.675 -5.355 1.00 0.00 C ATOM 385 CD2 LEU A 220 -20.713 1.755 -4.615 1.00 0.00 C ATOM 0 H LEU A 220 -19.734 -1.766 -3.466 1.00 0.00 H new ATOM 0 HA LEU A 220 -22.222 -1.990 -2.143 1.00 0.00 H new ATOM 0 HB2 LEU A 220 -22.573 0.209 -2.775 1.00 0.00 H new ATOM 0 HB3 LEU A 220 -20.829 0.092 -2.641 1.00 0.00 H new ATOM 0 HG LEU A 220 -20.978 -0.278 -5.282 1.00 0.00 H new ATOM 0 HD11 LEU A 220 -22.742 1.127 -6.335 1.00 0.00 H new ATOM 0 HD12 LEU A 220 -23.417 -0.277 -5.473 1.00 0.00 H new ATOM 0 HD13 LEU A 220 -23.500 1.343 -4.739 1.00 0.00 H new ATOM 0 HD21 LEU A 220 -20.629 2.176 -5.617 1.00 0.00 H new ATOM 0 HD22 LEU A 220 -21.218 2.468 -3.963 1.00 0.00 H new ATOM 0 HD23 LEU A 220 -19.717 1.548 -4.224 1.00 0.00 H new ATOM 397 N ASP A 221 -22.193 -2.782 -5.341 1.00 0.00 N ATOM 398 CA ASP A 221 -22.932 -3.483 -6.411 1.00 0.00 C ATOM 399 C ASP A 221 -23.527 -4.816 -5.896 1.00 0.00 C ATOM 400 O ASP A 221 -24.746 -5.024 -5.914 1.00 0.00 O ATOM 401 CB ASP A 221 -21.965 -3.753 -7.597 1.00 0.00 C ATOM 402 CG ASP A 221 -22.628 -4.493 -8.773 1.00 0.00 C ATOM 403 OD1 ASP A 221 -23.356 -3.851 -9.557 1.00 0.00 O ATOM 404 OD2 ASP A 221 -22.454 -5.725 -8.894 1.00 0.00 O ATOM 0 H ASP A 221 -21.211 -2.622 -5.565 1.00 0.00 H new ATOM 0 HA ASP A 221 -23.760 -2.855 -6.740 1.00 0.00 H new ATOM 0 HB2 ASP A 221 -21.566 -2.803 -7.954 1.00 0.00 H new ATOM 0 HB3 ASP A 221 -21.119 -4.340 -7.239 1.00 0.00 H new ATOM 409 N SER A 222 -22.633 -5.686 -5.396 1.00 0.00 N ATOM 410 CA SER A 222 -22.986 -7.026 -4.877 1.00 0.00 C ATOM 411 C SER A 222 -23.823 -6.922 -3.575 1.00 0.00 C ATOM 412 O SER A 222 -24.631 -7.807 -3.263 1.00 0.00 O ATOM 413 CB SER A 222 -21.682 -7.830 -4.644 1.00 0.00 C ATOM 414 OG SER A 222 -21.939 -9.133 -4.146 1.00 0.00 O ATOM 0 H SER A 222 -21.636 -5.481 -5.339 1.00 0.00 H new ATOM 0 HA SER A 222 -23.605 -7.546 -5.609 1.00 0.00 H new ATOM 0 HB2 SER A 222 -21.130 -7.903 -5.581 1.00 0.00 H new ATOM 0 HB3 SER A 222 -21.046 -7.293 -3.940 1.00 0.00 H new ATOM 0 HG SER A 222 -21.091 -9.606 -4.015 1.00 0.00 H new ATOM 420 N CYS A 223 -23.632 -5.808 -2.855 1.00 0.00 N ATOM 421 CA CYS A 223 -24.282 -5.533 -1.566 1.00 0.00 C ATOM 422 C CYS A 223 -25.715 -5.010 -1.762 1.00 0.00 C ATOM 423 O CYS A 223 -26.601 -5.321 -0.971 1.00 0.00 O ATOM 424 CB CYS A 223 -23.440 -4.521 -0.760 1.00 0.00 C ATOM 425 SG CYS A 223 -21.927 -5.232 -0.036 1.00 0.00 S ATOM 0 H CYS A 223 -23.010 -5.059 -3.158 1.00 0.00 H new ATOM 0 HA CYS A 223 -24.347 -6.467 -1.008 1.00 0.00 H new ATOM 0 HB2 CYS A 223 -23.164 -3.692 -1.412 1.00 0.00 H new ATOM 0 HB3 CYS A 223 -24.054 -4.107 0.040 1.00 0.00 H new ATOM 0 HG CYS A 223 -20.979 -5.233 -0.926 1.00 0.00 H new ATOM 430 N LEU A 224 -25.919 -4.187 -2.801 1.00 0.00 N ATOM 431 CA LEU A 224 -27.248 -3.631 -3.150 1.00 0.00 C ATOM 432 C LEU A 224 -28.071 -4.737 -3.847 1.00 0.00 C ATOM 433 O LEU A 224 -29.304 -4.720 -3.827 1.00 0.00 O ATOM 434 CB LEU A 224 -27.065 -2.353 -4.049 1.00 0.00 C ATOM 435 CG LEU A 224 -28.246 -1.319 -4.158 1.00 0.00 C ATOM 436 CD1 LEU A 224 -29.393 -1.792 -5.074 1.00 0.00 C ATOM 437 CD2 LEU A 224 -28.768 -0.919 -2.758 1.00 0.00 C ATOM 0 H LEU A 224 -25.172 -3.884 -3.427 1.00 0.00 H new ATOM 0 HA LEU A 224 -27.791 -3.316 -2.259 1.00 0.00 H new ATOM 0 HB2 LEU A 224 -26.191 -1.816 -3.682 1.00 0.00 H new ATOM 0 HB3 LEU A 224 -26.831 -2.692 -5.058 1.00 0.00 H new ATOM 0 HG LEU A 224 -27.830 -0.432 -4.636 1.00 0.00 H new ATOM 0 HD11 LEU A 224 -30.173 -1.031 -5.103 1.00 0.00 H new ATOM 0 HD12 LEU A 224 -29.010 -1.958 -6.081 1.00 0.00 H new ATOM 0 HD13 LEU A 224 -29.808 -2.722 -4.686 1.00 0.00 H new ATOM 0 HD21 LEU A 224 -29.584 -0.204 -2.864 1.00 0.00 H new ATOM 0 HD22 LEU A 224 -29.129 -1.806 -2.237 1.00 0.00 H new ATOM 0 HD23 LEU A 224 -27.960 -0.465 -2.184 1.00 0.00 H new