USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=8 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= 0.493 USER MOD Set 1.2: A 207 CYS SG : rot -59:sc= 0.212 USER MOD Set 1.3: A 219 HIS : no HD1:sc= 0.0882 K(o=0.77,f=-0.52) USER MOD Set 1.4: A 223 CYS SG : rot 88:sc= -0.0246 USER MOD Set 2.1: A 218 LYS NZ :NH3+ 179:sc= 0 (180deg=0) USER MOD Set 2.2: A 222 SER OG : rot 180:sc= 0 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 :FLIP amide:sc= 0 F(o=-0.67,f=0) USER MOD Single : A 214 SER OG : rot 180:sc= 0 USER MOD Single : A 215 HIS : no HD1:sc= -0.42 K(o=-0.42,f=-1.6) USER MOD Single : A 217 ASN : amide:sc= -0.015 K(o=-0.015,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 78 N THR A 200 -7.860 6.266 -3.435 1.00 0.00 N ATOM 79 CA THR A 200 -8.956 6.842 -2.648 1.00 0.00 C ATOM 80 C THR A 200 -9.866 5.728 -2.092 1.00 0.00 C ATOM 81 O THR A 200 -10.166 4.754 -2.793 1.00 0.00 O ATOM 82 CB THR A 200 -9.764 7.898 -3.469 1.00 0.00 C ATOM 83 OG1 THR A 200 -10.685 8.596 -2.606 1.00 0.00 O ATOM 84 CG2 THR A 200 -10.536 7.286 -4.652 1.00 0.00 C ATOM 0 HA THR A 200 -8.521 7.373 -1.801 1.00 0.00 H new ATOM 0 HB THR A 200 -9.032 8.590 -3.886 1.00 0.00 H new ATOM 0 HG1 THR A 200 -11.186 9.257 -3.128 1.00 0.00 H new ATOM 0 HG21 THR A 200 -11.075 8.072 -5.180 1.00 0.00 H new ATOM 0 HG22 THR A 200 -9.835 6.806 -5.334 1.00 0.00 H new ATOM 0 HG23 THR A 200 -11.245 6.546 -4.280 1.00 0.00 H new ATOM 92 N LYS A 201 -10.262 5.862 -0.813 1.00 0.00 N ATOM 93 CA LYS A 201 -11.059 4.848 -0.108 1.00 0.00 C ATOM 94 C LYS A 201 -12.300 5.493 0.496 1.00 0.00 C ATOM 95 O LYS A 201 -12.201 6.534 1.150 1.00 0.00 O ATOM 96 CB LYS A 201 -10.228 4.164 1.017 1.00 0.00 C ATOM 97 CG LYS A 201 -8.977 3.414 0.524 1.00 0.00 C ATOM 98 CD LYS A 201 -8.273 2.611 1.639 1.00 0.00 C ATOM 99 CE LYS A 201 -7.176 1.687 1.085 1.00 0.00 C ATOM 100 NZ LYS A 201 -6.480 0.931 2.158 1.00 0.00 N ATOM 0 H LYS A 201 -10.037 6.677 -0.242 1.00 0.00 H new ATOM 0 HA LYS A 201 -11.354 4.087 -0.830 1.00 0.00 H new ATOM 0 HB2 LYS A 201 -9.920 4.923 1.736 1.00 0.00 H new ATOM 0 HB3 LYS A 201 -10.870 3.462 1.549 1.00 0.00 H new ATOM 0 HG2 LYS A 201 -9.261 2.735 -0.280 1.00 0.00 H new ATOM 0 HG3 LYS A 201 -8.273 4.132 0.102 1.00 0.00 H new ATOM 0 HD2 LYS A 201 -7.835 3.301 2.360 1.00 0.00 H new ATOM 0 HD3 LYS A 201 -9.011 2.015 2.176 1.00 0.00 H new ATOM 0 HE2 LYS A 201 -7.618 0.985 0.378 1.00 0.00 H new ATOM 0 HE3 LYS A 201 -6.449 2.281 0.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 201 -5.750 0.322 1.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 201 -6.035 1.598 2.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 201 -7.168 0.343 2.670 1.00 0.00 H new ATOM 114 N VAL A 202 -13.466 4.860 0.284 1.00 0.00 N ATOM 115 CA VAL A 202 -14.764 5.349 0.790 1.00 0.00 C ATOM 116 C VAL A 202 -15.573 4.177 1.390 1.00 0.00 C ATOM 117 O VAL A 202 -15.254 3.000 1.168 1.00 0.00 O ATOM 118 CB VAL A 202 -15.599 6.092 -0.331 1.00 0.00 C ATOM 119 CG1 VAL A 202 -14.895 7.393 -0.795 1.00 0.00 C ATOM 120 CG2 VAL A 202 -15.881 5.162 -1.533 1.00 0.00 C ATOM 0 H VAL A 202 -13.537 3.991 -0.245 1.00 0.00 H new ATOM 0 HA VAL A 202 -14.561 6.081 1.572 1.00 0.00 H new ATOM 0 HB VAL A 202 -16.556 6.370 0.111 1.00 0.00 H new ATOM 0 HG11 VAL A 202 -15.496 7.877 -1.565 1.00 0.00 H new ATOM 0 HG12 VAL A 202 -14.781 8.067 0.054 1.00 0.00 H new ATOM 0 HG13 VAL A 202 -13.913 7.150 -1.201 1.00 0.00 H new ATOM 0 HG21 VAL A 202 -16.456 5.703 -2.285 1.00 0.00 H new ATOM 0 HG22 VAL A 202 -14.937 4.832 -1.967 1.00 0.00 H new ATOM 0 HG23 VAL A 202 -16.449 4.295 -1.197 1.00 0.00 H new ATOM 130 N ASP A 203 -16.606 4.530 2.173 1.00 0.00 N ATOM 131 CA ASP A 203 -17.468 3.566 2.907 1.00 0.00 C ATOM 132 C ASP A 203 -18.512 2.934 1.968 1.00 0.00 C ATOM 133 O ASP A 203 -18.956 3.569 1.003 1.00 0.00 O ATOM 134 CB ASP A 203 -18.176 4.262 4.106 1.00 0.00 C ATOM 135 CG ASP A 203 -19.138 5.387 3.671 1.00 0.00 C ATOM 136 OD1 ASP A 203 -18.664 6.511 3.389 1.00 0.00 O ATOM 137 OD2 ASP A 203 -20.367 5.151 3.597 1.00 0.00 O ATOM 0 H ASP A 203 -16.876 5.502 2.321 1.00 0.00 H new ATOM 0 HA ASP A 203 -16.828 2.773 3.293 1.00 0.00 H new ATOM 0 HB2 ASP A 203 -18.732 3.516 4.674 1.00 0.00 H new ATOM 0 HB3 ASP A 203 -17.422 4.676 4.775 1.00 0.00 H new ATOM 142 N CYS A 204 -18.860 1.671 2.238 1.00 0.00 N ATOM 143 CA CYS A 204 -19.862 0.932 1.457 1.00 0.00 C ATOM 144 C CYS A 204 -21.269 1.289 1.949 1.00 0.00 C ATOM 145 O CYS A 204 -21.657 0.864 3.027 1.00 0.00 O ATOM 146 CB CYS A 204 -19.598 -0.582 1.531 1.00 0.00 C ATOM 147 SG CYS A 204 -20.555 -1.630 0.377 1.00 0.00 S ATOM 0 H CYS A 204 -18.456 1.131 3.003 1.00 0.00 H new ATOM 0 HA CYS A 204 -19.787 1.221 0.409 1.00 0.00 H new ATOM 0 HB2 CYS A 204 -18.537 -0.753 1.349 1.00 0.00 H new ATOM 0 HB3 CYS A 204 -19.805 -0.916 2.548 1.00 0.00 H new ATOM 0 HG CYS A 204 -20.019 -2.813 0.319 1.00 0.00 H new ATOM 152 N PRO A 205 -22.069 2.058 1.143 1.00 0.00 N ATOM 153 CA PRO A 205 -23.365 2.639 1.600 1.00 0.00 C ATOM 154 C PRO A 205 -24.366 1.575 2.104 1.00 0.00 C ATOM 155 O PRO A 205 -25.216 1.859 2.956 1.00 0.00 O ATOM 156 CB PRO A 205 -23.899 3.362 0.324 1.00 0.00 C ATOM 157 CG PRO A 205 -23.179 2.706 -0.810 1.00 0.00 C ATOM 158 CD PRO A 205 -21.804 2.405 -0.278 1.00 0.00 C ATOM 0 HA PRO A 205 -23.235 3.300 2.457 1.00 0.00 H new ATOM 0 HB2 PRO A 205 -24.979 3.249 0.227 1.00 0.00 H new ATOM 0 HB3 PRO A 205 -23.693 4.432 0.359 1.00 0.00 H new ATOM 0 HG2 PRO A 205 -23.688 1.795 -1.126 1.00 0.00 H new ATOM 0 HG3 PRO A 205 -23.131 3.362 -1.679 1.00 0.00 H new ATOM 0 HD2 PRO A 205 -21.334 1.581 -0.815 1.00 0.00 H new ATOM 0 HD3 PRO A 205 -21.139 3.264 -0.367 1.00 0.00 H new ATOM 166 N VAL A 206 -24.232 0.346 1.575 1.00 0.00 N ATOM 167 CA VAL A 206 -25.167 -0.754 1.844 1.00 0.00 C ATOM 168 C VAL A 206 -24.785 -1.542 3.133 1.00 0.00 C ATOM 169 O VAL A 206 -25.674 -1.974 3.867 1.00 0.00 O ATOM 170 CB VAL A 206 -25.272 -1.732 0.614 1.00 0.00 C ATOM 171 CG1 VAL A 206 -26.545 -2.621 0.697 1.00 0.00 C ATOM 172 CG2 VAL A 206 -25.220 -0.973 -0.740 1.00 0.00 C ATOM 0 H VAL A 206 -23.470 0.090 0.948 1.00 0.00 H new ATOM 0 HA VAL A 206 -26.145 -0.301 2.008 1.00 0.00 H new ATOM 0 HB VAL A 206 -24.400 -2.385 0.659 1.00 0.00 H new ATOM 0 HG11 VAL A 206 -26.584 -3.283 -0.168 1.00 0.00 H new ATOM 0 HG12 VAL A 206 -26.513 -3.217 1.609 1.00 0.00 H new ATOM 0 HG13 VAL A 206 -27.431 -1.987 0.709 1.00 0.00 H new ATOM 0 HG21 VAL A 206 -25.296 -1.687 -1.560 1.00 0.00 H new ATOM 0 HG22 VAL A 206 -26.050 -0.268 -0.794 1.00 0.00 H new ATOM 0 HG23 VAL A 206 -24.278 -0.430 -0.817 1.00 0.00 H new ATOM 182 N CYS A 207 -23.459 -1.731 3.416 1.00 0.00 N ATOM 183 CA CYS A 207 -23.011 -2.550 4.598 1.00 0.00 C ATOM 184 C CYS A 207 -22.101 -1.741 5.560 1.00 0.00 C ATOM 185 O CYS A 207 -22.204 -1.902 6.779 1.00 0.00 O ATOM 186 CB CYS A 207 -22.348 -3.893 4.154 1.00 0.00 C ATOM 187 SG CYS A 207 -20.678 -3.773 3.416 1.00 0.00 S ATOM 0 H CYS A 207 -22.697 -1.341 2.861 1.00 0.00 H new ATOM 0 HA CYS A 207 -23.907 -2.808 5.162 1.00 0.00 H new ATOM 0 HB2 CYS A 207 -22.291 -4.549 5.023 1.00 0.00 H new ATOM 0 HB3 CYS A 207 -23.006 -4.376 3.432 1.00 0.00 H new ATOM 0 HG CYS A 207 -20.722 -3.011 2.364 1.00 0.00 H new ATOM 192 N GLY A 208 -21.218 -0.868 5.026 1.00 0.00 N ATOM 193 CA GLY A 208 -20.513 0.150 5.846 1.00 0.00 C ATOM 194 C GLY A 208 -18.985 0.065 5.878 1.00 0.00 C ATOM 195 O GLY A 208 -18.350 0.927 6.493 1.00 0.00 O ATOM 0 H GLY A 208 -20.975 -0.845 4.036 1.00 0.00 H new ATOM 0 HA2 GLY A 208 -20.792 1.137 5.477 1.00 0.00 H new ATOM 0 HA3 GLY A 208 -20.880 0.077 6.870 1.00 0.00 H new ATOM 199 N VAL A 209 -18.386 -0.951 5.229 1.00 0.00 N ATOM 200 CA VAL A 209 -16.903 -1.154 5.252 1.00 0.00 C ATOM 201 C VAL A 209 -16.154 -0.087 4.410 1.00 0.00 C ATOM 202 O VAL A 209 -16.628 0.305 3.340 1.00 0.00 O ATOM 203 CB VAL A 209 -16.501 -2.603 4.758 1.00 0.00 C ATOM 204 CG1 VAL A 209 -17.044 -3.693 5.717 1.00 0.00 C ATOM 205 CG2 VAL A 209 -16.977 -2.873 3.309 1.00 0.00 C ATOM 0 H VAL A 209 -18.892 -1.647 4.682 1.00 0.00 H new ATOM 0 HA VAL A 209 -16.599 -1.044 6.293 1.00 0.00 H new ATOM 0 HB VAL A 209 -15.412 -2.648 4.764 1.00 0.00 H new ATOM 0 HG11 VAL A 209 -16.752 -4.677 5.351 1.00 0.00 H new ATOM 0 HG12 VAL A 209 -16.631 -3.539 6.714 1.00 0.00 H new ATOM 0 HG13 VAL A 209 -18.131 -3.630 5.761 1.00 0.00 H new ATOM 0 HG21 VAL A 209 -16.680 -3.878 3.010 1.00 0.00 H new ATOM 0 HG22 VAL A 209 -18.062 -2.785 3.260 1.00 0.00 H new ATOM 0 HG23 VAL A 209 -16.524 -2.146 2.636 1.00 0.00 H new ATOM 215 N ASN A 210 -15.003 0.391 4.925 1.00 0.00 N ATOM 216 CA ASN A 210 -14.117 1.315 4.192 1.00 0.00 C ATOM 217 C ASN A 210 -13.233 0.508 3.235 1.00 0.00 C ATOM 218 O ASN A 210 -12.589 -0.458 3.655 1.00 0.00 O ATOM 219 CB ASN A 210 -13.223 2.130 5.156 1.00 0.00 C ATOM 220 CG ASN A 210 -12.364 3.186 4.442 1.00 0.00 C ATOM 221 OD1 ASN A 210 -12.957 3.920 3.506 1.00 0.00 O flip ATOM 222 ND2 ASN A 210 -11.195 3.383 4.772 1.00 0.00 N flip ATOM 0 H ASN A 210 -14.664 0.148 5.856 1.00 0.00 H new ATOM 0 HA ASN A 210 -14.738 2.017 3.636 1.00 0.00 H new ATOM 0 HB2 ASN A 210 -13.854 2.624 5.895 1.00 0.00 H new ATOM 0 HB3 ASN A 210 -12.570 1.447 5.699 1.00 0.00 H new ATOM 0 HD21 ASN A 210 -10.764 2.805 5.493 1.00 0.00 H new ATOM 0 HD22 ASN A 210 -10.657 4.125 4.324 1.00 0.00 H new ATOM 229 N ILE A 211 -13.205 0.912 1.958 1.00 0.00 N ATOM 230 CA ILE A 211 -12.570 0.134 0.877 1.00 0.00 C ATOM 231 C ILE A 211 -12.103 1.052 -0.261 1.00 0.00 C ATOM 232 O ILE A 211 -12.728 2.087 -0.502 1.00 0.00 O ATOM 233 CB ILE A 211 -13.549 -0.974 0.301 1.00 0.00 C ATOM 234 CG1 ILE A 211 -15.036 -0.505 0.409 1.00 0.00 C ATOM 235 CG2 ILE A 211 -13.311 -2.345 0.970 1.00 0.00 C ATOM 236 CD1 ILE A 211 -16.062 -1.537 0.033 1.00 0.00 C ATOM 0 H ILE A 211 -13.621 1.788 1.641 1.00 0.00 H new ATOM 0 HA ILE A 211 -11.703 -0.364 1.311 1.00 0.00 H new ATOM 0 HB ILE A 211 -13.328 -1.109 -0.758 1.00 0.00 H new ATOM 0 HG12 ILE A 211 -15.225 -0.184 1.433 1.00 0.00 H new ATOM 0 HG13 ILE A 211 -15.172 0.368 -0.229 1.00 0.00 H new ATOM 0 HG21 ILE A 211 -13.999 -3.079 0.551 1.00 0.00 H new ATOM 0 HG22 ILE A 211 -12.285 -2.665 0.789 1.00 0.00 H new ATOM 0 HG23 ILE A 211 -13.481 -2.260 2.043 1.00 0.00 H new ATOM 0 HD11 ILE A 211 -17.061 -1.114 0.142 1.00 0.00 H new ATOM 0 HD12 ILE A 211 -15.908 -1.843 -1.002 1.00 0.00 H new ATOM 0 HD13 ILE A 211 -15.962 -2.404 0.686 1.00 0.00 H new ATOM 248 N PRO A 212 -10.999 0.667 -0.994 1.00 0.00 N ATOM 249 CA PRO A 212 -10.493 1.440 -2.150 1.00 0.00 C ATOM 250 C PRO A 212 -11.497 1.514 -3.315 1.00 0.00 C ATOM 251 O PRO A 212 -12.412 0.701 -3.403 1.00 0.00 O ATOM 252 CB PRO A 212 -9.185 0.701 -2.548 1.00 0.00 C ATOM 253 CG PRO A 212 -9.358 -0.685 -2.013 1.00 0.00 C ATOM 254 CD PRO A 212 -10.140 -0.525 -0.729 1.00 0.00 C ATOM 0 HA PRO A 212 -10.325 2.486 -1.895 1.00 0.00 H new ATOM 0 HB2 PRO A 212 -9.047 0.694 -3.629 1.00 0.00 H new ATOM 0 HB3 PRO A 212 -8.309 1.186 -2.117 1.00 0.00 H new ATOM 0 HG2 PRO A 212 -9.893 -1.316 -2.723 1.00 0.00 H new ATOM 0 HG3 PRO A 212 -8.394 -1.158 -1.829 1.00 0.00 H new ATOM 0 HD2 PRO A 212 -10.737 -1.410 -0.509 1.00 0.00 H new ATOM 0 HD3 PRO A 212 -9.482 -0.364 0.125 1.00 0.00 H new ATOM 262 N GLU A 213 -11.255 2.493 -4.194 1.00 0.00 N ATOM 263 CA GLU A 213 -12.159 2.931 -5.280 1.00 0.00 C ATOM 264 C GLU A 213 -12.710 1.777 -6.169 1.00 0.00 C ATOM 265 O GLU A 213 -13.911 1.755 -6.491 1.00 0.00 O ATOM 266 CB GLU A 213 -11.409 3.999 -6.110 1.00 0.00 C ATOM 267 CG GLU A 213 -10.037 3.526 -6.642 1.00 0.00 C ATOM 268 CD GLU A 213 -9.207 4.635 -7.301 1.00 0.00 C ATOM 269 OE1 GLU A 213 -9.397 4.885 -8.508 1.00 0.00 O ATOM 270 OE2 GLU A 213 -8.349 5.232 -6.615 1.00 0.00 O ATOM 0 H GLU A 213 -10.388 3.029 -4.173 1.00 0.00 H new ATOM 0 HA GLU A 213 -13.058 3.351 -4.828 1.00 0.00 H new ATOM 0 HB2 GLU A 213 -12.033 4.294 -6.954 1.00 0.00 H new ATOM 0 HB3 GLU A 213 -11.263 4.887 -5.495 1.00 0.00 H new ATOM 0 HG2 GLU A 213 -9.466 3.101 -5.817 1.00 0.00 H new ATOM 0 HG3 GLU A 213 -10.195 2.726 -7.366 1.00 0.00 H new ATOM 277 N SER A 214 -11.855 0.810 -6.525 1.00 0.00 N ATOM 278 CA SER A 214 -12.276 -0.361 -7.318 1.00 0.00 C ATOM 279 C SER A 214 -13.147 -1.310 -6.467 1.00 0.00 C ATOM 280 O SER A 214 -14.217 -1.777 -6.908 1.00 0.00 O ATOM 281 CB SER A 214 -11.035 -1.104 -7.867 1.00 0.00 C ATOM 282 OG SER A 214 -10.176 -1.536 -6.820 1.00 0.00 O ATOM 0 H SER A 214 -10.865 0.812 -6.278 1.00 0.00 H new ATOM 0 HA SER A 214 -12.876 -0.015 -8.160 1.00 0.00 H new ATOM 0 HB2 SER A 214 -11.356 -1.965 -8.453 1.00 0.00 H new ATOM 0 HB3 SER A 214 -10.486 -0.447 -8.541 1.00 0.00 H new ATOM 0 HG SER A 214 -9.404 -2.003 -7.202 1.00 0.00 H new ATOM 288 N HIS A 215 -12.704 -1.535 -5.214 1.00 0.00 N ATOM 289 CA HIS A 215 -13.305 -2.529 -4.315 1.00 0.00 C ATOM 290 C HIS A 215 -14.652 -2.028 -3.754 1.00 0.00 C ATOM 291 O HIS A 215 -15.477 -2.829 -3.328 1.00 0.00 O ATOM 292 CB HIS A 215 -12.322 -2.864 -3.163 1.00 0.00 C ATOM 293 CG HIS A 215 -12.569 -4.192 -2.490 1.00 0.00 C ATOM 294 ND1 HIS A 215 -13.543 -4.391 -1.536 1.00 0.00 N ATOM 295 CD2 HIS A 215 -11.957 -5.396 -2.647 1.00 0.00 C ATOM 296 CE1 HIS A 215 -13.513 -5.643 -1.129 1.00 0.00 C ATOM 297 NE2 HIS A 215 -12.563 -6.277 -1.784 1.00 0.00 N ATOM 0 H HIS A 215 -11.920 -1.031 -4.801 1.00 0.00 H new ATOM 0 HA HIS A 215 -13.501 -3.436 -4.886 1.00 0.00 H new ATOM 0 HB2 HIS A 215 -11.306 -2.855 -3.557 1.00 0.00 H new ATOM 0 HB3 HIS A 215 -12.380 -2.075 -2.413 1.00 0.00 H new ATOM 0 HD2 HIS A 215 -11.146 -5.619 -3.324 1.00 0.00 H new ATOM 0 HE1 HIS A 215 -14.160 -6.078 -0.382 1.00 0.00 H new ATOM 0 HE2 HIS A 215 -12.317 -7.260 -1.670 1.00 0.00 H new ATOM 306 N ILE A 216 -14.862 -0.689 -3.737 1.00 0.00 N ATOM 307 CA ILE A 216 -16.148 -0.099 -3.314 1.00 0.00 C ATOM 308 C ILE A 216 -17.189 -0.230 -4.424 1.00 0.00 C ATOM 309 O ILE A 216 -18.326 -0.632 -4.137 1.00 0.00 O ATOM 310 CB ILE A 216 -16.038 1.399 -2.818 1.00 0.00 C ATOM 311 CG1 ILE A 216 -17.436 2.008 -2.491 1.00 0.00 C ATOM 312 CG2 ILE A 216 -15.308 2.296 -3.823 1.00 0.00 C ATOM 313 CD1 ILE A 216 -18.213 1.271 -1.446 1.00 0.00 C ATOM 0 H ILE A 216 -14.158 -0.003 -4.011 1.00 0.00 H new ATOM 0 HA ILE A 216 -16.470 -0.673 -2.445 1.00 0.00 H new ATOM 0 HB ILE A 216 -15.448 1.364 -1.902 1.00 0.00 H new ATOM 0 HG12 ILE A 216 -17.300 3.039 -2.163 1.00 0.00 H new ATOM 0 HG13 ILE A 216 -18.026 2.040 -3.407 1.00 0.00 H new ATOM 0 HG21 ILE A 216 -15.260 3.313 -3.435 1.00 0.00 H new ATOM 0 HG22 ILE A 216 -14.297 1.919 -3.980 1.00 0.00 H new ATOM 0 HG23 ILE A 216 -15.847 2.295 -4.770 1.00 0.00 H new ATOM 0 HD11 ILE A 216 -19.170 1.768 -1.286 1.00 0.00 H new ATOM 0 HD12 ILE A 216 -18.386 0.247 -1.776 1.00 0.00 H new ATOM 0 HD13 ILE A 216 -17.649 1.261 -0.513 1.00 0.00 H new ATOM 325 N ASN A 217 -16.799 0.086 -5.676 1.00 0.00 N ATOM 326 CA ASN A 217 -17.706 -0.047 -6.843 1.00 0.00 C ATOM 327 C ASN A 217 -18.338 -1.456 -6.881 1.00 0.00 C ATOM 328 O ASN A 217 -19.573 -1.606 -6.983 1.00 0.00 O ATOM 329 CB ASN A 217 -16.956 0.241 -8.176 1.00 0.00 C ATOM 330 CG ASN A 217 -16.566 1.710 -8.348 1.00 0.00 C ATOM 331 OD1 ASN A 217 -17.282 2.603 -7.906 1.00 0.00 O ATOM 332 ND2 ASN A 217 -15.426 1.969 -8.972 1.00 0.00 N ATOM 0 H ASN A 217 -15.868 0.433 -5.908 1.00 0.00 H new ATOM 0 HA ASN A 217 -18.499 0.692 -6.733 1.00 0.00 H new ATOM 0 HB2 ASN A 217 -16.057 -0.373 -8.218 1.00 0.00 H new ATOM 0 HB3 ASN A 217 -17.587 -0.060 -9.012 1.00 0.00 H new ATOM 0 HD21 ASN A 217 -15.121 2.934 -9.097 1.00 0.00 H new ATOM 0 HD22 ASN A 217 -14.854 1.203 -9.328 1.00 0.00 H new ATOM 339 N LYS A 218 -17.469 -2.477 -6.728 1.00 0.00 N ATOM 340 CA LYS A 218 -17.885 -3.888 -6.739 1.00 0.00 C ATOM 341 C LYS A 218 -18.698 -4.246 -5.470 1.00 0.00 C ATOM 342 O LYS A 218 -19.740 -4.899 -5.577 1.00 0.00 O ATOM 343 CB LYS A 218 -16.636 -4.818 -6.905 1.00 0.00 C ATOM 344 CG LYS A 218 -16.929 -6.306 -7.296 1.00 0.00 C ATOM 345 CD LYS A 218 -17.404 -7.213 -6.120 1.00 0.00 C ATOM 346 CE LYS A 218 -17.865 -8.602 -6.578 1.00 0.00 C ATOM 347 NZ LYS A 218 -18.291 -9.456 -5.441 1.00 0.00 N ATOM 0 H LYS A 218 -16.467 -2.344 -6.594 1.00 0.00 H new ATOM 0 HA LYS A 218 -18.543 -4.047 -7.593 1.00 0.00 H new ATOM 0 HB2 LYS A 218 -15.986 -4.386 -7.665 1.00 0.00 H new ATOM 0 HB3 LYS A 218 -16.078 -4.813 -5.968 1.00 0.00 H new ATOM 0 HG2 LYS A 218 -17.691 -6.318 -8.075 1.00 0.00 H new ATOM 0 HG3 LYS A 218 -16.026 -6.738 -7.727 1.00 0.00 H new ATOM 0 HD2 LYS A 218 -16.590 -7.325 -5.404 1.00 0.00 H new ATOM 0 HD3 LYS A 218 -18.223 -6.719 -5.597 1.00 0.00 H new ATOM 0 HE2 LYS A 218 -18.692 -8.495 -7.279 1.00 0.00 H new ATOM 0 HE3 LYS A 218 -17.053 -9.093 -7.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 218 -18.610 -10.378 -5.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 218 -17.490 -9.595 -4.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 218 -19.072 -8.994 -4.933 1.00 0.00 H new ATOM 361 N HIS A 219 -18.228 -3.812 -4.271 1.00 0.00 N ATOM 362 CA HIS A 219 -18.852 -4.210 -2.974 1.00 0.00 C ATOM 363 C HIS A 219 -20.289 -3.711 -2.889 1.00 0.00 C ATOM 364 O HIS A 219 -21.185 -4.489 -2.606 1.00 0.00 O ATOM 365 CB HIS A 219 -18.061 -3.695 -1.728 1.00 0.00 C ATOM 366 CG HIS A 219 -17.901 -4.711 -0.616 1.00 0.00 C ATOM 367 ND1 HIS A 219 -18.574 -4.662 0.620 1.00 0.00 N ATOM 368 CD2 HIS A 219 -17.034 -5.752 -0.590 1.00 0.00 C ATOM 369 CE1 HIS A 219 -18.060 -5.668 1.315 1.00 0.00 C ATOM 370 NE2 HIS A 219 -17.138 -6.340 0.626 1.00 0.00 N ATOM 0 H HIS A 219 -17.425 -3.191 -4.172 1.00 0.00 H new ATOM 0 HA HIS A 219 -18.829 -5.300 -2.956 1.00 0.00 H new ATOM 0 HB2 HIS A 219 -17.072 -3.371 -2.051 1.00 0.00 H new ATOM 0 HB3 HIS A 219 -18.569 -2.817 -1.329 1.00 0.00 H new ATOM 0 HD2 HIS A 219 -16.379 -6.057 -1.393 1.00 0.00 H new ATOM 0 HE1 HIS A 219 -18.355 -5.915 2.324 1.00 0.00 H new ATOM 0 HE2 HIS A 219 -16.608 -7.148 0.954 1.00 0.00 H new ATOM 378 N LEU A 220 -20.483 -2.400 -3.146 1.00 0.00 N ATOM 379 CA LEU A 220 -21.799 -1.751 -3.031 1.00 0.00 C ATOM 380 C LEU A 220 -22.778 -2.347 -4.064 1.00 0.00 C ATOM 381 O LEU A 220 -23.965 -2.470 -3.776 1.00 0.00 O ATOM 382 CB LEU A 220 -21.675 -0.190 -3.148 1.00 0.00 C ATOM 383 CG LEU A 220 -21.509 0.459 -4.586 1.00 0.00 C ATOM 384 CD1 LEU A 220 -22.879 0.736 -5.251 1.00 0.00 C ATOM 385 CD2 LEU A 220 -20.649 1.748 -4.545 1.00 0.00 C ATOM 0 H LEU A 220 -19.736 -1.769 -3.437 1.00 0.00 H new ATOM 0 HA LEU A 220 -22.207 -1.952 -2.040 1.00 0.00 H new ATOM 0 HB2 LEU A 220 -22.562 0.247 -2.690 1.00 0.00 H new ATOM 0 HB3 LEU A 220 -20.820 0.119 -2.546 1.00 0.00 H new ATOM 0 HG LEU A 220 -20.980 -0.272 -5.198 1.00 0.00 H new ATOM 0 HD11 LEU A 220 -22.723 1.180 -6.234 1.00 0.00 H new ATOM 0 HD12 LEU A 220 -23.427 -0.200 -5.359 1.00 0.00 H new ATOM 0 HD13 LEU A 220 -23.453 1.423 -4.629 1.00 0.00 H new ATOM 0 HD21 LEU A 220 -20.561 2.159 -5.551 1.00 0.00 H new ATOM 0 HD22 LEU A 220 -21.124 2.482 -3.893 1.00 0.00 H new ATOM 0 HD23 LEU A 220 -19.656 1.511 -4.162 1.00 0.00 H new ATOM 397 N ASP A 221 -22.243 -2.720 -5.251 1.00 0.00 N ATOM 398 CA ASP A 221 -23.015 -3.377 -6.329 1.00 0.00 C ATOM 399 C ASP A 221 -23.548 -4.758 -5.877 1.00 0.00 C ATOM 400 O ASP A 221 -24.756 -5.031 -5.931 1.00 0.00 O ATOM 401 CB ASP A 221 -22.106 -3.534 -7.578 1.00 0.00 C ATOM 402 CG ASP A 221 -22.828 -4.162 -8.782 1.00 0.00 C ATOM 403 OD1 ASP A 221 -23.687 -3.484 -9.377 1.00 0.00 O ATOM 404 OD2 ASP A 221 -22.563 -5.339 -9.111 1.00 0.00 O ATOM 0 H ASP A 221 -21.262 -2.573 -5.487 1.00 0.00 H new ATOM 0 HA ASP A 221 -23.877 -2.756 -6.573 1.00 0.00 H new ATOM 0 HB2 ASP A 221 -21.722 -2.555 -7.864 1.00 0.00 H new ATOM 0 HB3 ASP A 221 -21.246 -4.150 -7.317 1.00 0.00 H new ATOM 409 N SER A 222 -22.612 -5.599 -5.409 1.00 0.00 N ATOM 410 CA SER A 222 -22.874 -6.971 -4.923 1.00 0.00 C ATOM 411 C SER A 222 -23.747 -6.949 -3.645 1.00 0.00 C ATOM 412 O SER A 222 -24.507 -7.888 -3.373 1.00 0.00 O ATOM 413 CB SER A 222 -21.515 -7.680 -4.669 1.00 0.00 C ATOM 414 OG SER A 222 -21.683 -8.995 -4.173 1.00 0.00 O ATOM 0 H SER A 222 -21.627 -5.341 -5.355 1.00 0.00 H new ATOM 0 HA SER A 222 -23.431 -7.526 -5.678 1.00 0.00 H new ATOM 0 HB2 SER A 222 -20.945 -7.714 -5.598 1.00 0.00 H new ATOM 0 HB3 SER A 222 -20.930 -7.097 -3.957 1.00 0.00 H new ATOM 0 HG SER A 222 -20.805 -9.405 -4.029 1.00 0.00 H new ATOM 420 N CYS A 223 -23.635 -5.846 -2.893 1.00 0.00 N ATOM 421 CA CYS A 223 -24.359 -5.620 -1.628 1.00 0.00 C ATOM 422 C CYS A 223 -25.807 -5.144 -1.873 1.00 0.00 C ATOM 423 O CYS A 223 -26.717 -5.500 -1.116 1.00 0.00 O ATOM 424 CB CYS A 223 -23.580 -4.590 -0.771 1.00 0.00 C ATOM 425 SG CYS A 223 -22.149 -5.291 0.121 1.00 0.00 S ATOM 0 H CYS A 223 -23.027 -5.068 -3.149 1.00 0.00 H new ATOM 0 HA CYS A 223 -24.423 -6.567 -1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 223 -23.232 -3.785 -1.418 1.00 0.00 H new ATOM 0 HB3 CYS A 223 -24.263 -4.145 -0.047 1.00 0.00 H new ATOM 0 HG CYS A 223 -21.097 -5.242 -0.641 1.00 0.00 H new ATOM 430 N LEU A 224 -25.991 -4.326 -2.922 1.00 0.00 N ATOM 431 CA LEU A 224 -27.297 -3.705 -3.258 1.00 0.00 C ATOM 432 C LEU A 224 -28.216 -4.749 -3.923 1.00 0.00 C ATOM 433 O LEU A 224 -29.444 -4.699 -3.777 1.00 0.00 O ATOM 434 CB LEU A 224 -27.063 -2.470 -4.200 1.00 0.00 C ATOM 435 CG LEU A 224 -28.167 -1.350 -4.260 1.00 0.00 C ATOM 436 CD1 LEU A 224 -29.453 -1.783 -5.004 1.00 0.00 C ATOM 437 CD2 LEU A 224 -28.484 -0.807 -2.846 1.00 0.00 C ATOM 0 H LEU A 224 -25.242 -4.072 -3.566 1.00 0.00 H new ATOM 0 HA LEU A 224 -27.786 -3.356 -2.349 1.00 0.00 H new ATOM 0 HB2 LEU A 224 -26.128 -1.997 -3.900 1.00 0.00 H new ATOM 0 HB3 LEU A 224 -26.919 -2.848 -5.212 1.00 0.00 H new ATOM 0 HG LEU A 224 -27.744 -0.541 -4.855 1.00 0.00 H new ATOM 0 HD11 LEU A 224 -30.168 -0.960 -5.005 1.00 0.00 H new ATOM 0 HD12 LEU A 224 -29.206 -2.050 -6.032 1.00 0.00 H new ATOM 0 HD13 LEU A 224 -29.892 -2.644 -4.500 1.00 0.00 H new ATOM 0 HD21 LEU A 224 -29.250 -0.034 -2.916 1.00 0.00 H new ATOM 0 HD22 LEU A 224 -28.845 -1.620 -2.217 1.00 0.00 H new ATOM 0 HD23 LEU A 224 -27.580 -0.383 -2.408 1.00 0.00 H new