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 166:sc= 0.28 USER MOD Set 1.2: A 207 CYS SG : rot -61:sc= -1.61! USER MOD Set 1.3: A 219 HIS : no HD1:sc= 0.0743 K(o=-1.4,f=-2.2) USER MOD Set 1.4: A 223 CYS SG : rot 86:sc= -0.0961 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= -0.318 K(o=-0.32,f=-1.4) USER MOD Single : A 214 SER OG : rot 180:sc= -0.0341 USER MOD Single : A 215 HIS : no HD1:sc= -0.232 X(o=-0.23,f=-0.00047) USER MOD Single : A 217 ASN :FLIP amide:sc= -0.085 F(o=-0.65,f=-0.085) 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 -8.428 6.578 -3.895 1.00 0.00 N ATOM 79 CA THR A 200 -9.378 7.074 -2.896 1.00 0.00 C ATOM 80 C THR A 200 -10.095 5.885 -2.239 1.00 0.00 C ATOM 81 O THR A 200 -10.244 4.825 -2.859 1.00 0.00 O ATOM 82 CB THR A 200 -10.403 8.067 -3.532 1.00 0.00 C ATOM 83 OG1 THR A 200 -11.197 8.685 -2.503 1.00 0.00 O ATOM 84 CG2 THR A 200 -11.331 7.391 -4.559 1.00 0.00 C ATOM 0 HA THR A 200 -8.830 7.625 -2.132 1.00 0.00 H new ATOM 0 HB THR A 200 -9.821 8.820 -4.064 1.00 0.00 H new ATOM 0 HG1 THR A 200 -11.835 9.307 -2.911 1.00 0.00 H new ATOM 0 HG21 THR A 200 -12.021 8.129 -4.967 1.00 0.00 H new ATOM 0 HG22 THR A 200 -10.733 6.968 -5.366 1.00 0.00 H new ATOM 0 HG23 THR A 200 -11.896 6.597 -4.071 1.00 0.00 H new ATOM 92 N LYS A 201 -10.506 6.054 -0.975 1.00 0.00 N ATOM 93 CA LYS A 201 -11.242 5.026 -0.221 1.00 0.00 C ATOM 94 C LYS A 201 -12.519 5.636 0.343 1.00 0.00 C ATOM 95 O LYS A 201 -12.459 6.672 1.009 1.00 0.00 O ATOM 96 CB LYS A 201 -10.394 4.455 0.946 1.00 0.00 C ATOM 97 CG LYS A 201 -9.100 3.748 0.524 1.00 0.00 C ATOM 98 CD LYS A 201 -8.427 3.012 1.705 1.00 0.00 C ATOM 99 CE LYS A 201 -7.298 2.078 1.247 1.00 0.00 C ATOM 100 NZ LYS A 201 -6.731 1.294 2.371 1.00 0.00 N ATOM 0 H LYS A 201 -10.338 6.909 -0.444 1.00 0.00 H new ATOM 0 HA LYS A 201 -11.475 4.209 -0.904 1.00 0.00 H new ATOM 0 HB2 LYS A 201 -10.140 5.271 1.623 1.00 0.00 H new ATOM 0 HB3 LYS A 201 -11.007 3.752 1.510 1.00 0.00 H new ATOM 0 HG2 LYS A 201 -9.320 3.034 -0.269 1.00 0.00 H new ATOM 0 HG3 LYS A 201 -8.406 4.480 0.111 1.00 0.00 H new ATOM 0 HD2 LYS A 201 -8.027 3.745 2.405 1.00 0.00 H new ATOM 0 HD3 LYS A 201 -9.177 2.433 2.244 1.00 0.00 H new ATOM 0 HE2 LYS A 201 -7.678 1.397 0.486 1.00 0.00 H new ATOM 0 HE3 LYS A 201 -6.508 2.667 0.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 201 -5.972 0.677 2.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 201 -6.344 1.942 3.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 201 -7.478 0.712 2.800 1.00 0.00 H new ATOM 114 N VAL A 202 -13.665 4.982 0.109 1.00 0.00 N ATOM 115 CA VAL A 202 -14.982 5.488 0.554 1.00 0.00 C ATOM 116 C VAL A 202 -15.817 4.348 1.165 1.00 0.00 C ATOM 117 O VAL A 202 -15.504 3.164 0.988 1.00 0.00 O ATOM 118 CB VAL A 202 -15.776 6.205 -0.615 1.00 0.00 C ATOM 119 CG1 VAL A 202 -15.081 7.519 -1.051 1.00 0.00 C ATOM 120 CG2 VAL A 202 -15.964 5.268 -1.825 1.00 0.00 C ATOM 0 H VAL A 202 -13.712 4.094 -0.390 1.00 0.00 H new ATOM 0 HA VAL A 202 -14.799 6.241 1.321 1.00 0.00 H new ATOM 0 HB VAL A 202 -16.762 6.457 -0.224 1.00 0.00 H new ATOM 0 HG11 VAL A 202 -15.653 7.984 -1.854 1.00 0.00 H new ATOM 0 HG12 VAL A 202 -15.027 8.201 -0.202 1.00 0.00 H new ATOM 0 HG13 VAL A 202 -14.074 7.298 -1.404 1.00 0.00 H new ATOM 0 HG21 VAL A 202 -16.512 5.791 -2.609 1.00 0.00 H new ATOM 0 HG22 VAL A 202 -14.989 4.965 -2.205 1.00 0.00 H new ATOM 0 HG23 VAL A 202 -16.524 4.385 -1.518 1.00 0.00 H new ATOM 130 N ASP A 203 -16.887 4.739 1.874 1.00 0.00 N ATOM 131 CA ASP A 203 -17.770 3.822 2.628 1.00 0.00 C ATOM 132 C ASP A 203 -18.735 3.089 1.686 1.00 0.00 C ATOM 133 O ASP A 203 -19.153 3.632 0.655 1.00 0.00 O ATOM 134 CB ASP A 203 -18.568 4.609 3.698 1.00 0.00 C ATOM 135 CG ASP A 203 -19.520 5.670 3.110 1.00 0.00 C ATOM 136 OD1 ASP A 203 -19.053 6.785 2.783 1.00 0.00 O ATOM 137 OD2 ASP A 203 -20.737 5.392 2.963 1.00 0.00 O ATOM 0 H ASP A 203 -17.172 5.716 1.944 1.00 0.00 H new ATOM 0 HA ASP A 203 -17.145 3.079 3.123 1.00 0.00 H new ATOM 0 HB2 ASP A 203 -19.148 3.905 4.295 1.00 0.00 H new ATOM 0 HB3 ASP A 203 -17.867 5.098 4.374 1.00 0.00 H new ATOM 142 N CYS A 204 -19.048 1.837 2.043 1.00 0.00 N ATOM 143 CA CYS A 204 -20.036 1.019 1.334 1.00 0.00 C ATOM 144 C CYS A 204 -21.412 1.325 1.913 1.00 0.00 C ATOM 145 O CYS A 204 -21.707 0.887 3.013 1.00 0.00 O ATOM 146 CB CYS A 204 -19.667 -0.480 1.460 1.00 0.00 C ATOM 147 SG CYS A 204 -20.513 -1.632 0.313 1.00 0.00 S ATOM 0 H CYS A 204 -18.619 1.362 2.837 1.00 0.00 H new ATOM 0 HA CYS A 204 -20.047 1.254 0.270 1.00 0.00 H new ATOM 0 HB2 CYS A 204 -18.592 -0.580 1.312 1.00 0.00 H new ATOM 0 HB3 CYS A 204 -19.879 -0.798 2.481 1.00 0.00 H new ATOM 0 HG CYS A 204 -19.900 -2.778 0.319 1.00 0.00 H new ATOM 152 N PRO A 205 -22.280 2.093 1.178 1.00 0.00 N ATOM 153 CA PRO A 205 -23.578 2.608 1.712 1.00 0.00 C ATOM 154 C PRO A 205 -24.490 1.504 2.301 1.00 0.00 C ATOM 155 O PRO A 205 -25.331 1.762 3.165 1.00 0.00 O ATOM 156 CB PRO A 205 -24.231 3.275 0.462 1.00 0.00 C ATOM 157 CG PRO A 205 -23.496 2.713 -0.713 1.00 0.00 C ATOM 158 CD PRO A 205 -22.087 2.521 -0.238 1.00 0.00 C ATOM 0 HA PRO A 205 -23.428 3.287 2.551 1.00 0.00 H new ATOM 0 HB2 PRO A 205 -25.296 3.048 0.406 1.00 0.00 H new ATOM 0 HB3 PRO A 205 -24.138 4.360 0.502 1.00 0.00 H new ATOM 0 HG2 PRO A 205 -23.934 1.769 -1.038 1.00 0.00 H new ATOM 0 HG3 PRO A 205 -23.536 3.392 -1.564 1.00 0.00 H new ATOM 0 HD2 PRO A 205 -21.561 1.766 -0.822 1.00 0.00 H new ATOM 0 HD3 PRO A 205 -21.506 3.441 -0.309 1.00 0.00 H new ATOM 166 N VAL A 206 -24.285 0.267 1.820 1.00 0.00 N ATOM 167 CA VAL A 206 -25.121 -0.885 2.163 1.00 0.00 C ATOM 168 C VAL A 206 -24.663 -1.577 3.475 1.00 0.00 C ATOM 169 O VAL A 206 -25.469 -1.781 4.381 1.00 0.00 O ATOM 170 CB VAL A 206 -25.144 -1.931 0.995 1.00 0.00 C ATOM 171 CG1 VAL A 206 -26.330 -2.915 1.155 1.00 0.00 C ATOM 172 CG2 VAL A 206 -25.156 -1.248 -0.402 1.00 0.00 C ATOM 0 H VAL A 206 -23.526 0.041 1.177 1.00 0.00 H new ATOM 0 HA VAL A 206 -26.128 -0.499 2.322 1.00 0.00 H new ATOM 0 HB VAL A 206 -24.220 -2.505 1.056 1.00 0.00 H new ATOM 0 HG11 VAL A 206 -26.323 -3.630 0.332 1.00 0.00 H new ATOM 0 HG12 VAL A 206 -26.235 -3.449 2.100 1.00 0.00 H new ATOM 0 HG13 VAL A 206 -27.268 -2.359 1.145 1.00 0.00 H new ATOM 0 HG21 VAL A 206 -25.172 -2.011 -1.180 1.00 0.00 H new ATOM 0 HG22 VAL A 206 -26.042 -0.620 -0.492 1.00 0.00 H new ATOM 0 HG23 VAL A 206 -24.263 -0.634 -0.514 1.00 0.00 H new ATOM 182 N CYS A 207 -23.358 -1.953 3.567 1.00 0.00 N ATOM 183 CA CYS A 207 -22.843 -2.782 4.702 1.00 0.00 C ATOM 184 C CYS A 207 -21.904 -1.977 5.642 1.00 0.00 C ATOM 185 O CYS A 207 -21.612 -2.417 6.760 1.00 0.00 O ATOM 186 CB CYS A 207 -22.153 -4.070 4.169 1.00 0.00 C ATOM 187 SG CYS A 207 -20.526 -3.828 3.383 1.00 0.00 S ATOM 0 H CYS A 207 -22.648 -1.701 2.880 1.00 0.00 H new ATOM 0 HA CYS A 207 -23.700 -3.079 5.306 1.00 0.00 H new ATOM 0 HB2 CYS A 207 -22.035 -4.767 4.999 1.00 0.00 H new ATOM 0 HB3 CYS A 207 -22.818 -4.544 3.447 1.00 0.00 H new ATOM 0 HG CYS A 207 -20.657 -3.059 2.343 1.00 0.00 H new ATOM 192 N GLY A 208 -21.435 -0.816 5.162 1.00 0.00 N ATOM 193 CA GLY A 208 -20.726 0.172 5.984 1.00 0.00 C ATOM 194 C GLY A 208 -19.281 -0.182 6.232 1.00 0.00 C ATOM 195 O GLY A 208 -18.813 -0.188 7.376 1.00 0.00 O ATOM 0 H GLY A 208 -21.538 -0.536 4.187 1.00 0.00 H new ATOM 0 HA2 GLY A 208 -20.775 1.144 5.494 1.00 0.00 H new ATOM 0 HA3 GLY A 208 -21.238 0.272 6.941 1.00 0.00 H new ATOM 199 N VAL A 209 -18.567 -0.508 5.146 1.00 0.00 N ATOM 200 CA VAL A 209 -17.118 -0.767 5.187 1.00 0.00 C ATOM 201 C VAL A 209 -16.376 0.220 4.262 1.00 0.00 C ATOM 202 O VAL A 209 -16.803 0.445 3.123 1.00 0.00 O ATOM 203 CB VAL A 209 -16.778 -2.262 4.815 1.00 0.00 C ATOM 204 CG1 VAL A 209 -17.338 -3.234 5.885 1.00 0.00 C ATOM 205 CG2 VAL A 209 -17.295 -2.650 3.407 1.00 0.00 C ATOM 0 H VAL A 209 -18.975 -0.600 4.216 1.00 0.00 H new ATOM 0 HA VAL A 209 -16.777 -0.611 6.210 1.00 0.00 H new ATOM 0 HB VAL A 209 -15.691 -2.346 4.794 1.00 0.00 H new ATOM 0 HG11 VAL A 209 -17.092 -4.260 5.609 1.00 0.00 H new ATOM 0 HG12 VAL A 209 -16.895 -3.003 6.854 1.00 0.00 H new ATOM 0 HG13 VAL A 209 -18.421 -3.124 5.945 1.00 0.00 H new ATOM 0 HG21 VAL A 209 -17.036 -3.688 3.198 1.00 0.00 H new ATOM 0 HG22 VAL A 209 -18.378 -2.532 3.372 1.00 0.00 H new ATOM 0 HG23 VAL A 209 -16.835 -2.004 2.660 1.00 0.00 H new ATOM 215 N ASN A 210 -15.290 0.835 4.773 1.00 0.00 N ATOM 216 CA ASN A 210 -14.445 1.749 3.980 1.00 0.00 C ATOM 217 C ASN A 210 -13.452 0.923 3.167 1.00 0.00 C ATOM 218 O ASN A 210 -12.766 0.061 3.724 1.00 0.00 O ATOM 219 CB ASN A 210 -13.679 2.742 4.892 1.00 0.00 C ATOM 220 CG ASN A 210 -12.989 3.865 4.115 1.00 0.00 C ATOM 221 OD1 ASN A 210 -11.817 3.758 3.750 1.00 0.00 O ATOM 222 ND2 ASN A 210 -13.714 4.954 3.869 1.00 0.00 N ATOM 0 H ASN A 210 -14.977 0.714 5.736 1.00 0.00 H new ATOM 0 HA ASN A 210 -15.085 2.331 3.317 1.00 0.00 H new ATOM 0 HB2 ASN A 210 -14.375 3.179 5.608 1.00 0.00 H new ATOM 0 HB3 ASN A 210 -12.932 2.195 5.467 1.00 0.00 H new ATOM 0 HD21 ASN A 210 -13.302 5.737 3.362 1.00 0.00 H new ATOM 0 HD22 ASN A 210 -14.682 5.005 4.187 1.00 0.00 H new ATOM 229 N ILE A 211 -13.377 1.187 1.861 1.00 0.00 N ATOM 230 CA ILE A 211 -12.592 0.376 0.910 1.00 0.00 C ATOM 231 C ILE A 211 -12.131 1.221 -0.286 1.00 0.00 C ATOM 232 O ILE A 211 -12.803 2.198 -0.637 1.00 0.00 O ATOM 233 CB ILE A 211 -13.404 -0.894 0.398 1.00 0.00 C ATOM 234 CG1 ILE A 211 -14.937 -0.636 0.460 1.00 0.00 C ATOM 235 CG2 ILE A 211 -12.998 -2.173 1.162 1.00 0.00 C ATOM 236 CD1 ILE A 211 -15.805 -1.812 0.090 1.00 0.00 C ATOM 0 H ILE A 211 -13.860 1.973 1.425 1.00 0.00 H new ATOM 0 HA ILE A 211 -11.715 0.019 1.450 1.00 0.00 H new ATOM 0 HB ILE A 211 -13.145 -1.059 -0.648 1.00 0.00 H new ATOM 0 HG12 ILE A 211 -15.195 -0.319 1.471 1.00 0.00 H new ATOM 0 HG13 ILE A 211 -15.176 0.194 -0.205 1.00 0.00 H new ATOM 0 HG21 ILE A 211 -13.573 -3.019 0.786 1.00 0.00 H new ATOM 0 HG22 ILE A 211 -11.935 -2.362 1.015 1.00 0.00 H new ATOM 0 HG23 ILE A 211 -13.200 -2.041 2.225 1.00 0.00 H new ATOM 0 HD11 ILE A 211 -16.855 -1.528 0.166 1.00 0.00 H new ATOM 0 HD12 ILE A 211 -15.585 -2.119 -0.932 1.00 0.00 H new ATOM 0 HD13 ILE A 211 -15.604 -2.641 0.769 1.00 0.00 H new ATOM 248 N PRO A 212 -10.963 0.851 -0.933 1.00 0.00 N ATOM 249 CA PRO A 212 -10.435 1.573 -2.115 1.00 0.00 C ATOM 250 C PRO A 212 -11.401 1.557 -3.311 1.00 0.00 C ATOM 251 O PRO A 212 -12.252 0.675 -3.410 1.00 0.00 O ATOM 252 CB PRO A 212 -9.103 0.842 -2.435 1.00 0.00 C ATOM 253 CG PRO A 212 -9.249 -0.503 -1.802 1.00 0.00 C ATOM 254 CD PRO A 212 -10.051 -0.267 -0.546 1.00 0.00 C ATOM 0 HA PRO A 212 -10.296 2.635 -1.910 1.00 0.00 H new ATOM 0 HB2 PRO A 212 -8.945 0.759 -3.510 1.00 0.00 H new ATOM 0 HB3 PRO A 212 -8.247 1.381 -2.028 1.00 0.00 H new ATOM 0 HG2 PRO A 212 -9.758 -1.198 -2.469 1.00 0.00 H new ATOM 0 HG3 PRO A 212 -8.276 -0.937 -1.572 1.00 0.00 H new ATOM 0 HD2 PRO A 212 -10.607 -1.156 -0.249 1.00 0.00 H new ATOM 0 HD3 PRO A 212 -9.413 0.006 0.295 1.00 0.00 H new ATOM 262 N GLU A 213 -11.197 2.532 -4.211 1.00 0.00 N ATOM 263 CA GLU A 213 -12.125 2.892 -5.300 1.00 0.00 C ATOM 264 C GLU A 213 -12.599 1.686 -6.154 1.00 0.00 C ATOM 265 O GLU A 213 -13.779 1.607 -6.507 1.00 0.00 O ATOM 266 CB GLU A 213 -11.491 4.003 -6.169 1.00 0.00 C ATOM 267 CG GLU A 213 -10.115 3.646 -6.758 1.00 0.00 C ATOM 268 CD GLU A 213 -9.479 4.791 -7.553 1.00 0.00 C ATOM 269 OE1 GLU A 213 -8.954 5.734 -6.930 1.00 0.00 O ATOM 270 OE2 GLU A 213 -9.525 4.765 -8.806 1.00 0.00 O ATOM 0 H GLU A 213 -10.357 3.110 -4.202 1.00 0.00 H new ATOM 0 HA GLU A 213 -13.036 3.268 -4.835 1.00 0.00 H new ATOM 0 HB2 GLU A 213 -12.172 4.240 -6.987 1.00 0.00 H new ATOM 0 HB3 GLU A 213 -11.391 4.906 -5.566 1.00 0.00 H new ATOM 0 HG2 GLU A 213 -9.444 3.359 -5.948 1.00 0.00 H new ATOM 0 HG3 GLU A 213 -10.220 2.777 -7.407 1.00 0.00 H new ATOM 277 N SER A 214 -11.698 0.731 -6.428 1.00 0.00 N ATOM 278 CA SER A 214 -12.044 -0.490 -7.184 1.00 0.00 C ATOM 279 C SER A 214 -12.960 -1.411 -6.349 1.00 0.00 C ATOM 280 O SER A 214 -14.043 -1.843 -6.808 1.00 0.00 O ATOM 281 CB SER A 214 -10.757 -1.241 -7.594 1.00 0.00 C ATOM 282 OG SER A 214 -9.978 -1.595 -6.461 1.00 0.00 O ATOM 0 H SER A 214 -10.721 0.778 -6.138 1.00 0.00 H new ATOM 0 HA SER A 214 -12.585 -0.198 -8.084 1.00 0.00 H new ATOM 0 HB2 SER A 214 -11.021 -2.140 -8.151 1.00 0.00 H new ATOM 0 HB3 SER A 214 -10.166 -0.614 -8.262 1.00 0.00 H new ATOM 0 HG SER A 214 -9.172 -2.070 -6.753 1.00 0.00 H new ATOM 288 N HIS A 215 -12.528 -1.659 -5.093 1.00 0.00 N ATOM 289 CA HIS A 215 -13.163 -2.639 -4.207 1.00 0.00 C ATOM 290 C HIS A 215 -14.568 -2.171 -3.799 1.00 0.00 C ATOM 291 O HIS A 215 -15.464 -2.993 -3.619 1.00 0.00 O ATOM 292 CB HIS A 215 -12.274 -2.868 -2.957 1.00 0.00 C ATOM 293 CG HIS A 215 -12.501 -4.195 -2.272 1.00 0.00 C ATOM 294 ND1 HIS A 215 -11.659 -5.273 -2.444 1.00 0.00 N ATOM 295 CD2 HIS A 215 -13.463 -4.615 -1.412 1.00 0.00 C ATOM 296 CE1 HIS A 215 -12.096 -6.290 -1.734 1.00 0.00 C ATOM 297 NE2 HIS A 215 -13.186 -5.917 -1.093 1.00 0.00 N ATOM 0 H HIS A 215 -11.730 -1.182 -4.673 1.00 0.00 H new ATOM 0 HA HIS A 215 -13.268 -3.583 -4.741 1.00 0.00 H new ATOM 0 HB2 HIS A 215 -11.227 -2.798 -3.252 1.00 0.00 H new ATOM 0 HB3 HIS A 215 -12.458 -2.066 -2.242 1.00 0.00 H new ATOM 0 HD2 HIS A 215 -14.294 -4.030 -1.047 1.00 0.00 H new ATOM 0 HE1 HIS A 215 -11.639 -7.267 -1.684 1.00 0.00 H new ATOM 0 HE2 HIS A 215 -13.733 -6.503 -0.462 1.00 0.00 H new ATOM 306 N ILE A 216 -14.744 -0.840 -3.669 1.00 0.00 N ATOM 307 CA ILE A 216 -16.029 -0.246 -3.288 1.00 0.00 C ATOM 308 C ILE A 216 -17.051 -0.318 -4.436 1.00 0.00 C ATOM 309 O ILE A 216 -18.222 -0.618 -4.178 1.00 0.00 O ATOM 310 CB ILE A 216 -15.882 1.228 -2.741 1.00 0.00 C ATOM 311 CG1 ILE A 216 -17.258 1.832 -2.341 1.00 0.00 C ATOM 312 CG2 ILE A 216 -15.185 2.149 -3.748 1.00 0.00 C ATOM 313 CD1 ILE A 216 -18.026 1.017 -1.346 1.00 0.00 C ATOM 0 H ILE A 216 -14.002 -0.157 -3.825 1.00 0.00 H new ATOM 0 HA ILE A 216 -16.411 -0.848 -2.463 1.00 0.00 H new ATOM 0 HB ILE A 216 -15.258 1.161 -1.850 1.00 0.00 H new ATOM 0 HG12 ILE A 216 -17.098 2.829 -1.930 1.00 0.00 H new ATOM 0 HG13 ILE A 216 -17.864 1.951 -3.239 1.00 0.00 H new ATOM 0 HG21 ILE A 216 -15.106 3.152 -3.329 1.00 0.00 H new ATOM 0 HG22 ILE A 216 -14.187 1.765 -3.962 1.00 0.00 H new ATOM 0 HG23 ILE A 216 -15.765 2.185 -4.670 1.00 0.00 H new ATOM 0 HD11 ILE A 216 -18.972 1.511 -1.124 1.00 0.00 H new ATOM 0 HD12 ILE A 216 -18.222 0.028 -1.760 1.00 0.00 H new ATOM 0 HD13 ILE A 216 -17.444 0.919 -0.430 1.00 0.00 H new ATOM 325 N ASN A 217 -16.607 -0.061 -5.696 1.00 0.00 N ATOM 326 CA ASN A 217 -17.505 -0.163 -6.875 1.00 0.00 C ATOM 327 C ASN A 217 -18.201 -1.542 -6.905 1.00 0.00 C ATOM 328 O ASN A 217 -19.440 -1.634 -6.966 1.00 0.00 O ATOM 329 CB ASN A 217 -16.747 0.075 -8.215 1.00 0.00 C ATOM 330 CG ASN A 217 -16.133 1.474 -8.386 1.00 0.00 C ATOM 331 OD1 ASN A 217 -16.685 2.490 -7.734 1.00 0.00 O flip ATOM 332 ND2 ASN A 217 -15.150 1.638 -9.115 1.00 0.00 N flip ATOM 0 H ASN A 217 -15.650 0.213 -5.918 1.00 0.00 H new ATOM 0 HA ASN A 217 -18.254 0.622 -6.774 1.00 0.00 H new ATOM 0 HB2 ASN A 217 -15.951 -0.665 -8.299 1.00 0.00 H new ATOM 0 HB3 ASN A 217 -17.437 -0.104 -9.040 1.00 0.00 H new ATOM 0 HD21 ASN A 217 -14.742 0.843 -9.607 1.00 0.00 H new ATOM 0 HD22 ASN A 217 -14.746 2.568 -9.225 1.00 0.00 H new ATOM 339 N LYS A 218 -17.377 -2.606 -6.765 1.00 0.00 N ATOM 340 CA LYS A 218 -17.858 -3.995 -6.770 1.00 0.00 C ATOM 341 C LYS A 218 -18.695 -4.300 -5.505 1.00 0.00 C ATOM 342 O LYS A 218 -19.754 -4.940 -5.606 1.00 0.00 O ATOM 343 CB LYS A 218 -16.652 -4.976 -6.914 1.00 0.00 C ATOM 344 CG LYS A 218 -16.999 -6.456 -7.287 1.00 0.00 C ATOM 345 CD LYS A 218 -17.490 -7.328 -6.101 1.00 0.00 C ATOM 346 CE LYS A 218 -17.935 -8.734 -6.540 1.00 0.00 C ATOM 347 NZ LYS A 218 -16.830 -9.529 -7.154 1.00 0.00 N ATOM 0 H LYS A 218 -16.368 -2.520 -6.647 1.00 0.00 H new ATOM 0 HA LYS A 218 -18.516 -4.136 -7.628 1.00 0.00 H new ATOM 0 HB2 LYS A 218 -15.979 -4.581 -7.675 1.00 0.00 H new ATOM 0 HB3 LYS A 218 -16.101 -4.981 -5.973 1.00 0.00 H new ATOM 0 HG2 LYS A 218 -17.769 -6.450 -8.059 1.00 0.00 H new ATOM 0 HG3 LYS A 218 -16.115 -6.923 -7.722 1.00 0.00 H new ATOM 0 HD2 LYS A 218 -16.690 -7.418 -5.366 1.00 0.00 H new ATOM 0 HD3 LYS A 218 -18.322 -6.826 -5.607 1.00 0.00 H new ATOM 0 HE2 LYS A 218 -18.326 -9.272 -5.676 1.00 0.00 H new ATOM 0 HE3 LYS A 218 -18.752 -8.644 -7.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 218 -17.188 -10.466 -7.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 218 -16.472 -9.034 -7.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 218 -16.059 -9.642 -6.465 1.00 0.00 H new ATOM 361 N HIS A 219 -18.221 -3.846 -4.319 1.00 0.00 N ATOM 362 CA HIS A 219 -18.830 -4.228 -3.021 1.00 0.00 C ATOM 363 C HIS A 219 -20.252 -3.694 -2.924 1.00 0.00 C ATOM 364 O HIS A 219 -21.162 -4.459 -2.671 1.00 0.00 O ATOM 365 CB HIS A 219 -18.004 -3.738 -1.787 1.00 0.00 C ATOM 366 CG HIS A 219 -17.849 -4.771 -0.691 1.00 0.00 C ATOM 367 ND1 HIS A 219 -18.483 -4.700 0.562 1.00 0.00 N ATOM 368 CD2 HIS A 219 -17.046 -5.863 -0.720 1.00 0.00 C ATOM 369 CE1 HIS A 219 -18.006 -5.748 1.222 1.00 0.00 C ATOM 370 NE2 HIS A 219 -17.151 -6.473 0.492 1.00 0.00 N ATOM 0 H HIS A 219 -17.422 -3.217 -4.234 1.00 0.00 H new ATOM 0 HA HIS A 219 -18.835 -5.318 -2.995 1.00 0.00 H new ATOM 0 HB2 HIS A 219 -17.014 -3.433 -2.125 1.00 0.00 H new ATOM 0 HB3 HIS A 219 -18.485 -2.853 -1.371 1.00 0.00 H new ATOM 0 HD2 HIS A 219 -16.437 -6.188 -1.550 1.00 0.00 H new ATOM 0 HE1 HIS A 219 -18.279 -5.989 2.239 1.00 0.00 H new ATOM 0 HE2 HIS A 219 -16.669 -7.322 0.788 1.00 0.00 H new ATOM 378 N LEU A 220 -20.427 -2.379 -3.153 1.00 0.00 N ATOM 379 CA LEU A 220 -21.731 -1.710 -3.003 1.00 0.00 C ATOM 380 C LEU A 220 -22.717 -2.218 -4.066 1.00 0.00 C ATOM 381 O LEU A 220 -23.917 -2.298 -3.804 1.00 0.00 O ATOM 382 CB LEU A 220 -21.574 -0.151 -3.014 1.00 0.00 C ATOM 383 CG LEU A 220 -21.366 0.595 -4.392 1.00 0.00 C ATOM 384 CD1 LEU A 220 -22.702 0.879 -5.108 1.00 0.00 C ATOM 385 CD2 LEU A 220 -20.562 1.908 -4.213 1.00 0.00 C ATOM 0 H LEU A 220 -19.674 -1.755 -3.445 1.00 0.00 H new ATOM 0 HA LEU A 220 -22.149 -1.966 -2.029 1.00 0.00 H new ATOM 0 HB2 LEU A 220 -22.462 0.271 -2.544 1.00 0.00 H new ATOM 0 HB3 LEU A 220 -20.726 0.098 -2.375 1.00 0.00 H new ATOM 0 HG LEU A 220 -20.788 -0.080 -5.023 1.00 0.00 H new ATOM 0 HD11 LEU A 220 -22.508 1.393 -6.050 1.00 0.00 H new ATOM 0 HD12 LEU A 220 -23.215 -0.062 -5.307 1.00 0.00 H new ATOM 0 HD13 LEU A 220 -23.328 1.507 -4.474 1.00 0.00 H new ATOM 0 HD21 LEU A 220 -20.438 2.394 -5.181 1.00 0.00 H new ATOM 0 HD22 LEU A 220 -21.099 2.575 -3.538 1.00 0.00 H new ATOM 0 HD23 LEU A 220 -19.582 1.680 -3.794 1.00 0.00 H new ATOM 397 N ASP A 221 -22.181 -2.558 -5.263 1.00 0.00 N ATOM 398 CA ASP A 221 -22.967 -3.147 -6.361 1.00 0.00 C ATOM 399 C ASP A 221 -23.608 -4.477 -5.927 1.00 0.00 C ATOM 400 O ASP A 221 -24.834 -4.606 -5.916 1.00 0.00 O ATOM 401 CB ASP A 221 -22.063 -3.373 -7.603 1.00 0.00 C ATOM 402 CG ASP A 221 -22.830 -3.927 -8.817 1.00 0.00 C ATOM 403 OD1 ASP A 221 -23.713 -3.218 -9.339 1.00 0.00 O ATOM 404 OD2 ASP A 221 -22.553 -5.069 -9.253 1.00 0.00 O ATOM 0 H ASP A 221 -21.195 -2.430 -5.489 1.00 0.00 H new ATOM 0 HA ASP A 221 -23.765 -2.451 -6.620 1.00 0.00 H new ATOM 0 HB2 ASP A 221 -21.592 -2.429 -7.878 1.00 0.00 H new ATOM 0 HB3 ASP A 221 -21.262 -4.064 -7.341 1.00 0.00 H new ATOM 409 N SER A 222 -22.755 -5.423 -5.508 1.00 0.00 N ATOM 410 CA SER A 222 -23.158 -6.782 -5.098 1.00 0.00 C ATOM 411 C SER A 222 -23.936 -6.766 -3.762 1.00 0.00 C ATOM 412 O SER A 222 -24.795 -7.618 -3.520 1.00 0.00 O ATOM 413 CB SER A 222 -21.893 -7.670 -4.993 1.00 0.00 C ATOM 414 OG SER A 222 -22.202 -9.005 -4.625 1.00 0.00 O ATOM 0 H SER A 222 -21.749 -5.266 -5.442 1.00 0.00 H new ATOM 0 HA SER A 222 -23.832 -7.193 -5.849 1.00 0.00 H new ATOM 0 HB2 SER A 222 -21.372 -7.671 -5.950 1.00 0.00 H new ATOM 0 HB3 SER A 222 -21.211 -7.242 -4.259 1.00 0.00 H new ATOM 0 HG SER A 222 -21.376 -9.529 -4.572 1.00 0.00 H new ATOM 420 N CYS A 223 -23.636 -5.765 -2.921 1.00 0.00 N ATOM 421 CA CYS A 223 -24.267 -5.591 -1.599 1.00 0.00 C ATOM 422 C CYS A 223 -25.731 -5.131 -1.737 1.00 0.00 C ATOM 423 O CYS A 223 -26.634 -5.711 -1.120 1.00 0.00 O ATOM 424 CB CYS A 223 -23.455 -4.591 -0.741 1.00 0.00 C ATOM 425 SG CYS A 223 -22.004 -5.320 0.088 1.00 0.00 S ATOM 0 H CYS A 223 -22.944 -5.047 -3.138 1.00 0.00 H new ATOM 0 HA CYS A 223 -24.270 -6.557 -1.095 1.00 0.00 H new ATOM 0 HB2 CYS A 223 -23.122 -3.771 -1.377 1.00 0.00 H new ATOM 0 HB3 CYS A 223 -24.113 -4.161 0.014 1.00 0.00 H new ATOM 0 HG CYS A 223 -20.988 -5.305 -0.723 1.00 0.00 H new ATOM 430 N LEU A 224 -25.947 -4.089 -2.558 1.00 0.00 N ATOM 431 CA LEU A 224 -27.293 -3.529 -2.817 1.00 0.00 C ATOM 432 C LEU A 224 -28.116 -4.506 -3.676 1.00 0.00 C ATOM 433 O LEU A 224 -29.342 -4.568 -3.570 1.00 0.00 O ATOM 434 CB LEU A 224 -27.166 -2.148 -3.516 1.00 0.00 C ATOM 435 CG LEU A 224 -28.495 -1.357 -3.752 1.00 0.00 C ATOM 436 CD1 LEU A 224 -29.192 -1.006 -2.421 1.00 0.00 C ATOM 437 CD2 LEU A 224 -28.247 -0.095 -4.602 1.00 0.00 C ATOM 0 H LEU A 224 -25.200 -3.610 -3.061 1.00 0.00 H new ATOM 0 HA LEU A 224 -27.812 -3.388 -1.869 1.00 0.00 H new ATOM 0 HB2 LEU A 224 -26.500 -1.524 -2.920 1.00 0.00 H new ATOM 0 HB3 LEU A 224 -26.683 -2.298 -4.482 1.00 0.00 H new ATOM 0 HG LEU A 224 -29.168 -2.008 -4.309 1.00 0.00 H new ATOM 0 HD11 LEU A 224 -30.111 -0.457 -2.625 1.00 0.00 H new ATOM 0 HD12 LEU A 224 -29.429 -1.923 -1.882 1.00 0.00 H new ATOM 0 HD13 LEU A 224 -28.529 -0.390 -1.814 1.00 0.00 H new ATOM 0 HD21 LEU A 224 -29.188 0.435 -4.750 1.00 0.00 H new ATOM 0 HD22 LEU A 224 -27.541 0.557 -4.088 1.00 0.00 H new ATOM 0 HD23 LEU A 224 -27.837 -0.383 -5.570 1.00 0.00 H new