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 165:sc= 0.417 USER MOD Set 1.2: A 207 CYS SG : rot -59:sc= -0.506 USER MOD Set 1.3: A 219 HIS : no HD1:sc= 0.0935 K(o=-0.067,f=-1.2) USER MOD Set 1.4: A 223 CYS SG : rot 84:sc= -0.071 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= -0.0152 K(o=-0.015,f=-0.56) USER MOD Single : A 214 SER OG : rot 180:sc=-0.00211 USER MOD Single : A 215 HIS : no HD1:sc= -0.0207 X(o=-0.021,f=-0.0037) USER MOD Single : A 217 ASN : amide:sc= -0.132 K(o=-0.13,f=-1.3) USER MOD Single : A 218 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0197) USER MOD Single : A 222 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 78 N THR A 200 -8.269 6.228 -4.177 1.00 0.00 N ATOM 79 CA THR A 200 -9.166 6.859 -3.196 1.00 0.00 C ATOM 80 C THR A 200 -10.086 5.797 -2.551 1.00 0.00 C ATOM 81 O THR A 200 -10.483 4.838 -3.210 1.00 0.00 O ATOM 82 CB THR A 200 -9.992 8.014 -3.854 1.00 0.00 C ATOM 83 OG1 THR A 200 -10.751 8.721 -2.856 1.00 0.00 O ATOM 84 CG2 THR A 200 -10.944 7.524 -4.960 1.00 0.00 C ATOM 0 HA THR A 200 -8.561 7.304 -2.406 1.00 0.00 H new ATOM 0 HB THR A 200 -9.265 8.679 -4.319 1.00 0.00 H new ATOM 0 HG1 THR A 200 -11.261 9.441 -3.282 1.00 0.00 H new ATOM 0 HG21 THR A 200 -11.487 8.373 -5.375 1.00 0.00 H new ATOM 0 HG22 THR A 200 -10.367 7.041 -5.749 1.00 0.00 H new ATOM 0 HG23 THR A 200 -11.653 6.810 -4.540 1.00 0.00 H new ATOM 92 N LYS A 201 -10.395 5.962 -1.250 1.00 0.00 N ATOM 93 CA LYS A 201 -11.192 4.982 -0.474 1.00 0.00 C ATOM 94 C LYS A 201 -12.452 5.639 0.086 1.00 0.00 C ATOM 95 O LYS A 201 -12.382 6.756 0.596 1.00 0.00 O ATOM 96 CB LYS A 201 -10.363 4.391 0.698 1.00 0.00 C ATOM 97 CG LYS A 201 -9.093 3.631 0.273 1.00 0.00 C ATOM 98 CD LYS A 201 -8.398 2.924 1.456 1.00 0.00 C ATOM 99 CE LYS A 201 -7.253 2.005 0.994 1.00 0.00 C ATOM 100 NZ LYS A 201 -6.531 1.384 2.134 1.00 0.00 N ATOM 0 H LYS A 201 -10.102 6.774 -0.706 1.00 0.00 H new ATOM 0 HA LYS A 201 -11.472 4.176 -1.152 1.00 0.00 H new ATOM 0 HB2 LYS A 201 -10.077 5.202 1.367 1.00 0.00 H new ATOM 0 HB3 LYS A 201 -10.999 3.716 1.270 1.00 0.00 H new ATOM 0 HG2 LYS A 201 -9.353 2.892 -0.485 1.00 0.00 H new ATOM 0 HG3 LYS A 201 -8.395 4.329 -0.189 1.00 0.00 H new ATOM 0 HD2 LYS A 201 -8.005 3.673 2.144 1.00 0.00 H new ATOM 0 HD3 LYS A 201 -9.132 2.337 2.008 1.00 0.00 H new ATOM 0 HE2 LYS A 201 -7.656 1.221 0.352 1.00 0.00 H new ATOM 0 HE3 LYS A 201 -6.550 2.580 0.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 201 -5.770 0.775 1.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 201 -6.123 2.129 2.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 201 -7.194 0.813 2.695 1.00 0.00 H new ATOM 114 N VAL A 202 -13.595 4.925 0.014 1.00 0.00 N ATOM 115 CA VAL A 202 -14.896 5.401 0.549 1.00 0.00 C ATOM 116 C VAL A 202 -15.680 4.234 1.193 1.00 0.00 C ATOM 117 O VAL A 202 -15.396 3.054 0.937 1.00 0.00 O ATOM 118 CB VAL A 202 -15.790 6.112 -0.551 1.00 0.00 C ATOM 119 CG1 VAL A 202 -15.194 7.475 -0.980 1.00 0.00 C ATOM 120 CG2 VAL A 202 -16.009 5.196 -1.778 1.00 0.00 C ATOM 0 H VAL A 202 -13.646 4.002 -0.416 1.00 0.00 H new ATOM 0 HA VAL A 202 -14.664 6.148 1.308 1.00 0.00 H new ATOM 0 HB VAL A 202 -16.762 6.305 -0.097 1.00 0.00 H new ATOM 0 HG11 VAL A 202 -15.835 7.931 -1.735 1.00 0.00 H new ATOM 0 HG12 VAL A 202 -15.129 8.133 -0.113 1.00 0.00 H new ATOM 0 HG13 VAL A 202 -14.198 7.322 -1.395 1.00 0.00 H new ATOM 0 HG21 VAL A 202 -16.626 5.713 -2.513 1.00 0.00 H new ATOM 0 HG22 VAL A 202 -15.046 4.948 -2.223 1.00 0.00 H new ATOM 0 HG23 VAL A 202 -16.510 4.281 -1.464 1.00 0.00 H new ATOM 130 N ASP A 203 -16.667 4.601 2.032 1.00 0.00 N ATOM 131 CA ASP A 203 -17.515 3.656 2.802 1.00 0.00 C ATOM 132 C ASP A 203 -18.625 3.059 1.910 1.00 0.00 C ATOM 133 O ASP A 203 -19.132 3.724 0.996 1.00 0.00 O ATOM 134 CB ASP A 203 -18.131 4.360 4.047 1.00 0.00 C ATOM 135 CG ASP A 203 -19.067 5.529 3.686 1.00 0.00 C ATOM 136 OD1 ASP A 203 -18.568 6.639 3.412 1.00 0.00 O ATOM 137 OD2 ASP A 203 -20.306 5.344 3.671 1.00 0.00 O ATOM 0 H ASP A 203 -16.906 5.578 2.200 1.00 0.00 H new ATOM 0 HA ASP A 203 -16.882 2.839 3.148 1.00 0.00 H new ATOM 0 HB2 ASP A 203 -18.686 3.627 4.633 1.00 0.00 H new ATOM 0 HB3 ASP A 203 -17.326 4.731 4.681 1.00 0.00 H new ATOM 142 N CYS A 204 -18.970 1.798 2.186 1.00 0.00 N ATOM 143 CA CYS A 204 -19.986 1.048 1.431 1.00 0.00 C ATOM 144 C CYS A 204 -21.383 1.378 1.973 1.00 0.00 C ATOM 145 O CYS A 204 -21.710 0.961 3.070 1.00 0.00 O ATOM 146 CB CYS A 204 -19.669 -0.465 1.510 1.00 0.00 C ATOM 147 SG CYS A 204 -20.598 -1.563 0.388 1.00 0.00 S ATOM 0 H CYS A 204 -18.550 1.262 2.945 1.00 0.00 H new ATOM 0 HA CYS A 204 -19.969 1.337 0.380 1.00 0.00 H new ATOM 0 HB2 CYS A 204 -18.606 -0.599 1.312 1.00 0.00 H new ATOM 0 HB3 CYS A 204 -19.847 -0.796 2.533 1.00 0.00 H new ATOM 0 HG CYS A 204 -20.011 -2.722 0.331 1.00 0.00 H new ATOM 152 N PRO A 205 -22.239 2.123 1.201 1.00 0.00 N ATOM 153 CA PRO A 205 -23.545 2.660 1.705 1.00 0.00 C ATOM 154 C PRO A 205 -24.509 1.565 2.225 1.00 0.00 C ATOM 155 O PRO A 205 -25.399 1.839 3.038 1.00 0.00 O ATOM 156 CB PRO A 205 -24.134 3.394 0.458 1.00 0.00 C ATOM 157 CG PRO A 205 -23.426 2.785 -0.712 1.00 0.00 C ATOM 158 CD PRO A 205 -22.025 2.501 -0.225 1.00 0.00 C ATOM 0 HA PRO A 205 -23.406 3.306 2.572 1.00 0.00 H new ATOM 0 HB2 PRO A 205 -25.212 3.250 0.387 1.00 0.00 H new ATOM 0 HB3 PRO A 205 -23.958 4.468 0.512 1.00 0.00 H new ATOM 0 HG2 PRO A 205 -23.922 1.871 -1.040 1.00 0.00 H new ATOM 0 HG3 PRO A 205 -23.416 3.465 -1.564 1.00 0.00 H new ATOM 0 HD2 PRO A 205 -21.556 1.696 -0.791 1.00 0.00 H new ATOM 0 HD3 PRO A 205 -21.380 3.374 -0.319 1.00 0.00 H new ATOM 166 N VAL A 206 -24.307 0.328 1.739 1.00 0.00 N ATOM 167 CA VAL A 206 -25.155 -0.822 2.074 1.00 0.00 C ATOM 168 C VAL A 206 -24.701 -1.508 3.395 1.00 0.00 C ATOM 169 O VAL A 206 -25.524 -1.741 4.280 1.00 0.00 O ATOM 170 CB VAL A 206 -25.172 -1.868 0.896 1.00 0.00 C ATOM 171 CG1 VAL A 206 -26.216 -2.991 1.155 1.00 0.00 C ATOM 172 CG2 VAL A 206 -25.407 -1.174 -0.485 1.00 0.00 C ATOM 0 H VAL A 206 -23.546 0.100 1.099 1.00 0.00 H new ATOM 0 HA VAL A 206 -26.166 -0.444 2.224 1.00 0.00 H new ATOM 0 HB VAL A 206 -24.188 -2.336 0.859 1.00 0.00 H new ATOM 0 HG11 VAL A 206 -26.204 -3.697 0.325 1.00 0.00 H new ATOM 0 HG12 VAL A 206 -25.967 -3.513 2.079 1.00 0.00 H new ATOM 0 HG13 VAL A 206 -27.209 -2.551 1.243 1.00 0.00 H new ATOM 0 HG21 VAL A 206 -25.413 -1.926 -1.274 1.00 0.00 H new ATOM 0 HG22 VAL A 206 -26.365 -0.654 -0.473 1.00 0.00 H new ATOM 0 HG23 VAL A 206 -24.608 -0.457 -0.673 1.00 0.00 H new ATOM 182 N CYS A 207 -23.387 -1.832 3.530 1.00 0.00 N ATOM 183 CA CYS A 207 -22.879 -2.642 4.691 1.00 0.00 C ATOM 184 C CYS A 207 -21.952 -1.823 5.624 1.00 0.00 C ATOM 185 O CYS A 207 -21.833 -2.132 6.812 1.00 0.00 O ATOM 186 CB CYS A 207 -22.196 -3.949 4.202 1.00 0.00 C ATOM 187 SG CYS A 207 -20.568 -3.752 3.411 1.00 0.00 S ATOM 0 H CYS A 207 -22.664 -1.554 2.866 1.00 0.00 H new ATOM 0 HA CYS A 207 -23.745 -2.922 5.290 1.00 0.00 H new ATOM 0 HB2 CYS A 207 -22.085 -4.618 5.055 1.00 0.00 H new ATOM 0 HB3 CYS A 207 -22.864 -4.442 3.495 1.00 0.00 H new ATOM 0 HG CYS A 207 -20.681 -2.978 2.373 1.00 0.00 H new ATOM 192 N GLY A 208 -21.290 -0.789 5.081 1.00 0.00 N ATOM 193 CA GLY A 208 -20.621 0.251 5.887 1.00 0.00 C ATOM 194 C GLY A 208 -19.147 0.008 6.144 1.00 0.00 C ATOM 195 O GLY A 208 -18.663 0.256 7.252 1.00 0.00 O ATOM 0 H GLY A 208 -21.202 -0.648 4.075 1.00 0.00 H new ATOM 0 HA2 GLY A 208 -20.734 1.210 5.382 1.00 0.00 H new ATOM 0 HA3 GLY A 208 -21.134 0.333 6.845 1.00 0.00 H new ATOM 199 N VAL A 209 -18.426 -0.450 5.115 1.00 0.00 N ATOM 200 CA VAL A 209 -16.972 -0.729 5.205 1.00 0.00 C ATOM 201 C VAL A 209 -16.183 0.206 4.261 1.00 0.00 C ATOM 202 O VAL A 209 -16.614 0.443 3.122 1.00 0.00 O ATOM 203 CB VAL A 209 -16.670 -2.246 4.886 1.00 0.00 C ATOM 204 CG1 VAL A 209 -17.291 -3.174 5.968 1.00 0.00 C ATOM 205 CG2 VAL A 209 -17.157 -2.650 3.469 1.00 0.00 C ATOM 0 H VAL A 209 -18.824 -0.640 4.195 1.00 0.00 H new ATOM 0 HA VAL A 209 -16.646 -0.533 6.227 1.00 0.00 H new ATOM 0 HB VAL A 209 -15.587 -2.370 4.904 1.00 0.00 H new ATOM 0 HG11 VAL A 209 -17.070 -4.214 5.726 1.00 0.00 H new ATOM 0 HG12 VAL A 209 -16.868 -2.930 6.943 1.00 0.00 H new ATOM 0 HG13 VAL A 209 -18.371 -3.030 5.995 1.00 0.00 H new ATOM 0 HG21 VAL A 209 -16.929 -3.701 3.292 1.00 0.00 H new ATOM 0 HG22 VAL A 209 -18.233 -2.495 3.396 1.00 0.00 H new ATOM 0 HG23 VAL A 209 -16.651 -2.038 2.722 1.00 0.00 H new ATOM 215 N ASN A 210 -15.046 0.759 4.744 1.00 0.00 N ATOM 216 CA ASN A 210 -14.189 1.665 3.947 1.00 0.00 C ATOM 217 C ASN A 210 -13.197 0.843 3.116 1.00 0.00 C ATOM 218 O ASN A 210 -12.471 -0.001 3.656 1.00 0.00 O ATOM 219 CB ASN A 210 -13.432 2.671 4.844 1.00 0.00 C ATOM 220 CG ASN A 210 -12.658 3.725 4.039 1.00 0.00 C ATOM 221 OD1 ASN A 210 -11.472 3.566 3.742 1.00 0.00 O ATOM 222 ND2 ASN A 210 -13.334 4.803 3.661 1.00 0.00 N ATOM 0 H ASN A 210 -14.700 0.591 5.689 1.00 0.00 H new ATOM 0 HA ASN A 210 -14.833 2.239 3.281 1.00 0.00 H new ATOM 0 HB2 ASN A 210 -14.144 3.173 5.500 1.00 0.00 H new ATOM 0 HB3 ASN A 210 -12.737 2.128 5.484 1.00 0.00 H new ATOM 0 HD21 ASN A 210 -12.873 5.527 3.110 1.00 0.00 H new ATOM 0 HD22 ASN A 210 -14.315 4.907 3.922 1.00 0.00 H new ATOM 229 N ILE A 211 -13.170 1.118 1.808 1.00 0.00 N ATOM 230 CA ILE A 211 -12.466 0.298 0.800 1.00 0.00 C ATOM 231 C ILE A 211 -12.079 1.159 -0.415 1.00 0.00 C ATOM 232 O ILE A 211 -12.774 2.137 -0.711 1.00 0.00 O ATOM 233 CB ILE A 211 -13.361 -0.923 0.324 1.00 0.00 C ATOM 234 CG1 ILE A 211 -14.885 -0.563 0.388 1.00 0.00 C ATOM 235 CG2 ILE A 211 -13.028 -2.219 1.102 1.00 0.00 C ATOM 236 CD1 ILE A 211 -15.830 -1.697 0.088 1.00 0.00 C ATOM 0 H ILE A 211 -13.642 1.928 1.407 1.00 0.00 H new ATOM 0 HA ILE A 211 -11.563 -0.097 1.266 1.00 0.00 H new ATOM 0 HB ILE A 211 -13.122 -1.123 -0.720 1.00 0.00 H new ATOM 0 HG12 ILE A 211 -15.109 -0.180 1.384 1.00 0.00 H new ATOM 0 HG13 ILE A 211 -15.080 0.246 -0.316 1.00 0.00 H new ATOM 0 HG21 ILE A 211 -13.663 -3.030 0.746 1.00 0.00 H new ATOM 0 HG22 ILE A 211 -11.982 -2.480 0.943 1.00 0.00 H new ATOM 0 HG23 ILE A 211 -13.205 -2.060 2.166 1.00 0.00 H new ATOM 0 HD11 ILE A 211 -16.858 -1.342 0.159 1.00 0.00 H new ATOM 0 HD12 ILE A 211 -15.643 -2.069 -0.919 1.00 0.00 H new ATOM 0 HD13 ILE A 211 -15.673 -2.501 0.807 1.00 0.00 H new ATOM 248 N PRO A 212 -10.968 0.792 -1.154 1.00 0.00 N ATOM 249 CA PRO A 212 -10.506 1.538 -2.355 1.00 0.00 C ATOM 250 C PRO A 212 -11.550 1.562 -3.483 1.00 0.00 C ATOM 251 O PRO A 212 -12.434 0.706 -3.522 1.00 0.00 O ATOM 252 CB PRO A 212 -9.208 0.790 -2.776 1.00 0.00 C ATOM 253 CG PRO A 212 -9.350 -0.573 -2.188 1.00 0.00 C ATOM 254 CD PRO A 212 -10.067 -0.366 -0.875 1.00 0.00 C ATOM 0 HA PRO A 212 -10.336 2.593 -2.140 1.00 0.00 H new ATOM 0 HB2 PRO A 212 -9.111 0.745 -3.861 1.00 0.00 H new ATOM 0 HB3 PRO A 212 -8.319 1.294 -2.397 1.00 0.00 H new ATOM 0 HG2 PRO A 212 -9.918 -1.229 -2.848 1.00 0.00 H new ATOM 0 HG3 PRO A 212 -8.377 -1.039 -2.036 1.00 0.00 H new ATOM 0 HD2 PRO A 212 -10.630 -1.252 -0.580 1.00 0.00 H new ATOM 0 HD3 PRO A 212 -9.370 -0.147 -0.066 1.00 0.00 H new ATOM 262 N GLU A 213 -11.394 2.535 -4.403 1.00 0.00 N ATOM 263 CA GLU A 213 -12.395 2.901 -5.432 1.00 0.00 C ATOM 264 C GLU A 213 -12.865 1.703 -6.290 1.00 0.00 C ATOM 265 O GLU A 213 -14.047 1.615 -6.644 1.00 0.00 O ATOM 266 CB GLU A 213 -11.847 4.055 -6.307 1.00 0.00 C ATOM 267 CG GLU A 213 -10.534 3.733 -7.045 1.00 0.00 C ATOM 268 CD GLU A 213 -9.918 4.957 -7.736 1.00 0.00 C ATOM 269 OE1 GLU A 213 -10.284 5.246 -8.894 1.00 0.00 O ATOM 270 OE2 GLU A 213 -9.060 5.626 -7.124 1.00 0.00 O ATOM 0 H GLU A 213 -10.549 3.104 -4.454 1.00 0.00 H new ATOM 0 HA GLU A 213 -13.288 3.241 -4.908 1.00 0.00 H new ATOM 0 HB2 GLU A 213 -12.604 4.327 -7.042 1.00 0.00 H new ATOM 0 HB3 GLU A 213 -11.688 4.929 -5.675 1.00 0.00 H new ATOM 0 HG2 GLU A 213 -9.815 3.324 -6.335 1.00 0.00 H new ATOM 0 HG3 GLU A 213 -10.722 2.959 -7.789 1.00 0.00 H new ATOM 277 N SER A 214 -11.949 0.773 -6.558 1.00 0.00 N ATOM 278 CA SER A 214 -12.243 -0.462 -7.300 1.00 0.00 C ATOM 279 C SER A 214 -13.107 -1.432 -6.457 1.00 0.00 C ATOM 280 O SER A 214 -14.139 -1.945 -6.926 1.00 0.00 O ATOM 281 CB SER A 214 -10.909 -1.121 -7.697 1.00 0.00 C ATOM 282 OG SER A 214 -10.093 -1.345 -6.557 1.00 0.00 O ATOM 0 H SER A 214 -10.975 0.852 -6.266 1.00 0.00 H new ATOM 0 HA SER A 214 -12.817 -0.220 -8.194 1.00 0.00 H new ATOM 0 HB2 SER A 214 -11.103 -2.068 -8.202 1.00 0.00 H new ATOM 0 HB3 SER A 214 -10.381 -0.484 -8.407 1.00 0.00 H new ATOM 0 HG SER A 214 -9.252 -1.766 -6.834 1.00 0.00 H new ATOM 288 N HIS A 215 -12.681 -1.633 -5.188 1.00 0.00 N ATOM 289 CA HIS A 215 -13.280 -2.611 -4.271 1.00 0.00 C ATOM 290 C HIS A 215 -14.690 -2.157 -3.846 1.00 0.00 C ATOM 291 O HIS A 215 -15.575 -2.992 -3.650 1.00 0.00 O ATOM 292 CB HIS A 215 -12.357 -2.802 -3.032 1.00 0.00 C ATOM 293 CG HIS A 215 -12.608 -4.053 -2.216 1.00 0.00 C ATOM 294 ND1 HIS A 215 -11.606 -4.947 -1.890 1.00 0.00 N ATOM 295 CD2 HIS A 215 -13.732 -4.549 -1.636 1.00 0.00 C ATOM 296 CE1 HIS A 215 -12.102 -5.927 -1.167 1.00 0.00 C ATOM 297 NE2 HIS A 215 -13.388 -5.708 -0.996 1.00 0.00 N ATOM 0 H HIS A 215 -11.906 -1.114 -4.776 1.00 0.00 H new ATOM 0 HA HIS A 215 -13.378 -3.569 -4.782 1.00 0.00 H new ATOM 0 HB2 HIS A 215 -11.321 -2.813 -3.371 1.00 0.00 H new ATOM 0 HB3 HIS A 215 -12.470 -1.936 -2.380 1.00 0.00 H new ATOM 0 HD2 HIS A 215 -14.717 -4.109 -1.673 1.00 0.00 H new ATOM 0 HE1 HIS A 215 -11.548 -6.769 -0.779 1.00 0.00 H new ATOM 0 HE2 HIS A 215 -14.026 -6.306 -0.471 1.00 0.00 H new ATOM 306 N ILE A 216 -14.886 -0.827 -3.709 1.00 0.00 N ATOM 307 CA ILE A 216 -16.179 -0.241 -3.309 1.00 0.00 C ATOM 308 C ILE A 216 -17.199 -0.316 -4.451 1.00 0.00 C ATOM 309 O ILE A 216 -18.372 -0.628 -4.196 1.00 0.00 O ATOM 310 CB ILE A 216 -16.057 1.245 -2.769 1.00 0.00 C ATOM 311 CG1 ILE A 216 -17.450 1.840 -2.389 1.00 0.00 C ATOM 312 CG2 ILE A 216 -15.359 2.162 -3.771 1.00 0.00 C ATOM 313 CD1 ILE A 216 -18.242 1.013 -1.430 1.00 0.00 C ATOM 0 H ILE A 216 -14.155 -0.135 -3.872 1.00 0.00 H new ATOM 0 HA ILE A 216 -16.535 -0.847 -2.475 1.00 0.00 H new ATOM 0 HB ILE A 216 -15.445 1.192 -1.868 1.00 0.00 H new ATOM 0 HG12 ILE A 216 -17.301 2.830 -1.957 1.00 0.00 H new ATOM 0 HG13 ILE A 216 -18.033 1.974 -3.300 1.00 0.00 H new ATOM 0 HG21 ILE A 216 -15.297 3.170 -3.360 1.00 0.00 H new ATOM 0 HG22 ILE A 216 -14.354 1.788 -3.968 1.00 0.00 H new ATOM 0 HG23 ILE A 216 -15.927 2.184 -4.701 1.00 0.00 H new ATOM 0 HD11 ILE A 216 -19.193 1.504 -1.225 1.00 0.00 H new ATOM 0 HD12 ILE A 216 -18.427 0.030 -1.864 1.00 0.00 H new ATOM 0 HD13 ILE A 216 -17.684 0.900 -0.500 1.00 0.00 H new ATOM 325 N ASN A 217 -16.756 -0.057 -5.700 1.00 0.00 N ATOM 326 CA ASN A 217 -17.637 -0.182 -6.884 1.00 0.00 C ATOM 327 C ASN A 217 -18.250 -1.591 -6.934 1.00 0.00 C ATOM 328 O ASN A 217 -19.473 -1.746 -7.074 1.00 0.00 O ATOM 329 CB ASN A 217 -16.874 0.141 -8.202 1.00 0.00 C ATOM 330 CG ASN A 217 -16.597 1.642 -8.372 1.00 0.00 C ATOM 331 OD1 ASN A 217 -17.358 2.480 -7.890 1.00 0.00 O ATOM 332 ND2 ASN A 217 -15.516 1.992 -9.057 1.00 0.00 N ATOM 0 H ASN A 217 -15.803 0.237 -5.915 1.00 0.00 H new ATOM 0 HA ASN A 217 -18.440 0.549 -6.791 1.00 0.00 H new ATOM 0 HB2 ASN A 217 -15.929 -0.402 -8.213 1.00 0.00 H new ATOM 0 HB3 ASN A 217 -17.457 -0.216 -9.051 1.00 0.00 H new ATOM 0 HD21 ASN A 217 -15.297 2.979 -9.196 1.00 0.00 H new ATOM 0 HD22 ASN A 217 -14.904 1.274 -9.445 1.00 0.00 H new ATOM 339 N LYS A 218 -17.375 -2.593 -6.729 1.00 0.00 N ATOM 340 CA LYS A 218 -17.761 -4.009 -6.685 1.00 0.00 C ATOM 341 C LYS A 218 -18.645 -4.311 -5.452 1.00 0.00 C ATOM 342 O LYS A 218 -19.660 -5.005 -5.574 1.00 0.00 O ATOM 343 CB LYS A 218 -16.463 -4.884 -6.688 1.00 0.00 C ATOM 344 CG LYS A 218 -16.668 -6.429 -6.784 1.00 0.00 C ATOM 345 CD LYS A 218 -16.949 -7.133 -5.421 1.00 0.00 C ATOM 346 CE LYS A 218 -17.154 -8.652 -5.554 1.00 0.00 C ATOM 347 NZ LYS A 218 -15.925 -9.344 -6.026 1.00 0.00 N ATOM 0 H LYS A 218 -16.377 -2.439 -6.589 1.00 0.00 H new ATOM 0 HA LYS A 218 -18.359 -4.250 -7.564 1.00 0.00 H new ATOM 0 HB2 LYS A 218 -15.841 -4.569 -7.526 1.00 0.00 H new ATOM 0 HB3 LYS A 218 -15.904 -4.669 -5.777 1.00 0.00 H new ATOM 0 HG2 LYS A 218 -17.499 -6.631 -7.460 1.00 0.00 H new ATOM 0 HG3 LYS A 218 -15.778 -6.873 -7.231 1.00 0.00 H new ATOM 0 HD2 LYS A 218 -16.117 -6.943 -4.743 1.00 0.00 H new ATOM 0 HD3 LYS A 218 -17.836 -6.691 -4.968 1.00 0.00 H new ATOM 0 HE2 LYS A 218 -17.453 -9.063 -4.590 1.00 0.00 H new ATOM 0 HE3 LYS A 218 -17.970 -8.848 -6.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 218 -16.087 -10.371 -6.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 218 -15.692 -9.021 -6.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 218 -15.135 -9.125 -5.386 1.00 0.00 H new ATOM 361 N HIS A 219 -18.252 -3.776 -4.272 1.00 0.00 N ATOM 362 CA HIS A 219 -18.879 -4.138 -2.979 1.00 0.00 C ATOM 363 C HIS A 219 -20.316 -3.648 -2.927 1.00 0.00 C ATOM 364 O HIS A 219 -21.211 -4.443 -2.722 1.00 0.00 O ATOM 365 CB HIS A 219 -18.089 -3.580 -1.748 1.00 0.00 C ATOM 366 CG HIS A 219 -17.860 -4.592 -0.646 1.00 0.00 C ATOM 367 ND1 HIS A 219 -18.487 -4.534 0.603 1.00 0.00 N ATOM 368 CD2 HIS A 219 -16.962 -5.610 -0.639 1.00 0.00 C ATOM 369 CE1 HIS A 219 -17.925 -5.516 1.299 1.00 0.00 C ATOM 370 NE2 HIS A 219 -17.016 -6.183 0.589 1.00 0.00 N ATOM 0 H HIS A 219 -17.501 -3.090 -4.189 1.00 0.00 H new ATOM 0 HA HIS A 219 -18.858 -5.226 -2.918 1.00 0.00 H new ATOM 0 HB2 HIS A 219 -17.123 -3.207 -2.089 1.00 0.00 H new ATOM 0 HB3 HIS A 219 -18.633 -2.729 -1.337 1.00 0.00 H new ATOM 0 HD2 HIS A 219 -16.324 -5.908 -1.458 1.00 0.00 H new ATOM 0 HE1 HIS A 219 -18.176 -5.747 2.324 1.00 0.00 H new ATOM 0 HE2 HIS A 219 -16.463 -6.978 0.910 1.00 0.00 H new ATOM 378 N LEU A 220 -20.513 -2.328 -3.137 1.00 0.00 N ATOM 379 CA LEU A 220 -21.836 -1.692 -3.035 1.00 0.00 C ATOM 380 C LEU A 220 -22.772 -2.248 -4.123 1.00 0.00 C ATOM 381 O LEU A 220 -23.976 -2.373 -3.888 1.00 0.00 O ATOM 382 CB LEU A 220 -21.726 -0.120 -3.091 1.00 0.00 C ATOM 383 CG LEU A 220 -21.615 0.584 -4.509 1.00 0.00 C ATOM 384 CD1 LEU A 220 -23.009 0.918 -5.103 1.00 0.00 C ATOM 385 CD2 LEU A 220 -20.706 1.841 -4.470 1.00 0.00 C ATOM 0 H LEU A 220 -19.763 -1.681 -3.380 1.00 0.00 H new ATOM 0 HA LEU A 220 -22.267 -1.935 -2.064 1.00 0.00 H new ATOM 0 HB2 LEU A 220 -22.599 0.291 -2.585 1.00 0.00 H new ATOM 0 HB3 LEU A 220 -20.853 0.172 -2.507 1.00 0.00 H new ATOM 0 HG LEU A 220 -21.140 -0.138 -5.174 1.00 0.00 H new ATOM 0 HD11 LEU A 220 -22.885 1.399 -6.073 1.00 0.00 H new ATOM 0 HD12 LEU A 220 -23.583 -0.001 -5.224 1.00 0.00 H new ATOM 0 HD13 LEU A 220 -23.540 1.591 -4.430 1.00 0.00 H new ATOM 0 HD21 LEU A 220 -20.661 2.288 -5.463 1.00 0.00 H new ATOM 0 HD22 LEU A 220 -21.115 2.564 -3.764 1.00 0.00 H new ATOM 0 HD23 LEU A 220 -19.703 1.555 -4.155 1.00 0.00 H new ATOM 397 N ASP A 221 -22.187 -2.594 -5.296 1.00 0.00 N ATOM 398 CA ASP A 221 -22.915 -3.227 -6.414 1.00 0.00 C ATOM 399 C ASP A 221 -23.516 -4.577 -5.978 1.00 0.00 C ATOM 400 O ASP A 221 -24.734 -4.771 -6.007 1.00 0.00 O ATOM 401 CB ASP A 221 -21.955 -3.447 -7.616 1.00 0.00 C ATOM 402 CG ASP A 221 -22.662 -3.980 -8.875 1.00 0.00 C ATOM 403 OD1 ASP A 221 -23.375 -3.193 -9.540 1.00 0.00 O ATOM 404 OD2 ASP A 221 -22.518 -5.173 -9.203 1.00 0.00 O ATOM 0 H ASP A 221 -21.197 -2.440 -5.490 1.00 0.00 H new ATOM 0 HA ASP A 221 -23.726 -2.564 -6.714 1.00 0.00 H new ATOM 0 HB2 ASP A 221 -21.464 -2.504 -7.856 1.00 0.00 H new ATOM 0 HB3 ASP A 221 -21.173 -4.148 -7.323 1.00 0.00 H new ATOM 409 N SER A 222 -22.626 -5.472 -5.510 1.00 0.00 N ATOM 410 CA SER A 222 -22.967 -6.853 -5.123 1.00 0.00 C ATOM 411 C SER A 222 -23.733 -6.883 -3.774 1.00 0.00 C ATOM 412 O SER A 222 -24.464 -7.828 -3.497 1.00 0.00 O ATOM 413 CB SER A 222 -21.670 -7.701 -5.051 1.00 0.00 C ATOM 414 OG SER A 222 -21.944 -9.070 -4.806 1.00 0.00 O ATOM 0 H SER A 222 -21.637 -5.253 -5.389 1.00 0.00 H new ATOM 0 HA SER A 222 -23.629 -7.281 -5.876 1.00 0.00 H new ATOM 0 HB2 SER A 222 -21.120 -7.603 -5.987 1.00 0.00 H new ATOM 0 HB3 SER A 222 -21.026 -7.313 -4.261 1.00 0.00 H new ATOM 0 HG SER A 222 -21.102 -9.571 -4.769 1.00 0.00 H new ATOM 420 N CYS A 223 -23.565 -5.818 -2.965 1.00 0.00 N ATOM 421 CA CYS A 223 -24.222 -5.665 -1.645 1.00 0.00 C ATOM 422 C CYS A 223 -25.697 -5.270 -1.818 1.00 0.00 C ATOM 423 O CYS A 223 -26.586 -5.841 -1.176 1.00 0.00 O ATOM 424 CB CYS A 223 -23.471 -4.615 -0.778 1.00 0.00 C ATOM 425 SG CYS A 223 -22.018 -5.275 0.106 1.00 0.00 S ATOM 0 H CYS A 223 -22.964 -5.031 -3.209 1.00 0.00 H new ATOM 0 HA CYS A 223 -24.183 -6.625 -1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 223 -23.150 -3.794 -1.419 1.00 0.00 H new ATOM 0 HB3 CYS A 223 -24.166 -4.198 -0.050 1.00 0.00 H new ATOM 0 HG CYS A 223 -20.990 -5.277 -0.690 1.00 0.00 H new ATOM 430 N LEU A 224 -25.929 -4.291 -2.705 1.00 0.00 N ATOM 431 CA LEU A 224 -27.272 -3.756 -3.003 1.00 0.00 C ATOM 432 C LEU A 224 -28.114 -4.817 -3.725 1.00 0.00 C ATOM 433 O LEU A 224 -29.325 -4.907 -3.528 1.00 0.00 O ATOM 434 CB LEU A 224 -27.146 -2.461 -3.861 1.00 0.00 C ATOM 435 CG LEU A 224 -28.467 -1.662 -4.152 1.00 0.00 C ATOM 436 CD1 LEU A 224 -29.122 -1.152 -2.846 1.00 0.00 C ATOM 437 CD2 LEU A 224 -28.197 -0.503 -5.145 1.00 0.00 C ATOM 0 H LEU A 224 -25.186 -3.843 -3.241 1.00 0.00 H new ATOM 0 HA LEU A 224 -27.776 -3.502 -2.070 1.00 0.00 H new ATOM 0 HB2 LEU A 224 -26.449 -1.790 -3.360 1.00 0.00 H new ATOM 0 HB3 LEU A 224 -26.697 -2.731 -4.817 1.00 0.00 H new ATOM 0 HG LEU A 224 -29.177 -2.345 -4.618 1.00 0.00 H new ATOM 0 HD11 LEU A 224 -30.033 -0.604 -3.086 1.00 0.00 H new ATOM 0 HD12 LEU A 224 -29.366 -2.000 -2.206 1.00 0.00 H new ATOM 0 HD13 LEU A 224 -28.428 -0.492 -2.325 1.00 0.00 H new ATOM 0 HD21 LEU A 224 -29.124 0.038 -5.334 1.00 0.00 H new ATOM 0 HD22 LEU A 224 -27.460 0.177 -4.718 1.00 0.00 H new ATOM 0 HD23 LEU A 224 -27.816 -0.908 -6.083 1.00 0.00 H new