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 160:sc= -0.225 USER MOD Set 1.2: A 207 CYS SG : rot -66:sc= -0.852 USER MOD Set 1.3: A 219 HIS : no HD1:sc= -0.813 X(o=-1.7,f=-2.2) USER MOD Set 1.4: A 223 CYS SG : rot 82:sc= 0.151 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=-0.0063) USER MOD Single : A 214 SER OG : rot 180:sc=-0.00113 USER MOD Single : A 215 HIS : no HD1:sc= -0.249 X(o=-0.25,f=-0.0015) USER MOD Single : A 217 ASN : amide:sc= -0.164 K(o=-0.16,f=-1.1) 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 -8.367 6.444 -4.141 1.00 0.00 N ATOM 79 CA THR A 200 -9.204 6.871 -3.001 1.00 0.00 C ATOM 80 C THR A 200 -9.969 5.667 -2.423 1.00 0.00 C ATOM 81 O THR A 200 -10.261 4.716 -3.145 1.00 0.00 O ATOM 82 CB THR A 200 -10.207 7.999 -3.427 1.00 0.00 C ATOM 83 OG1 THR A 200 -10.958 8.460 -2.290 1.00 0.00 O ATOM 84 CG2 THR A 200 -11.177 7.543 -4.532 1.00 0.00 C ATOM 0 HA THR A 200 -8.547 7.277 -2.232 1.00 0.00 H new ATOM 0 HB THR A 200 -9.606 8.814 -3.831 1.00 0.00 H new ATOM 0 HG1 THR A 200 -11.578 9.165 -2.571 1.00 0.00 H new ATOM 0 HG21 THR A 200 -11.848 8.363 -4.788 1.00 0.00 H new ATOM 0 HG22 THR A 200 -10.610 7.249 -5.415 1.00 0.00 H new ATOM 0 HG23 THR A 200 -11.761 6.694 -4.176 1.00 0.00 H new ATOM 92 N LYS A 201 -10.267 5.706 -1.111 1.00 0.00 N ATOM 93 CA LYS A 201 -11.120 4.711 -0.434 1.00 0.00 C ATOM 94 C LYS A 201 -12.367 5.403 0.120 1.00 0.00 C ATOM 95 O LYS A 201 -12.271 6.534 0.602 1.00 0.00 O ATOM 96 CB LYS A 201 -10.366 4.017 0.730 1.00 0.00 C ATOM 97 CG LYS A 201 -9.049 3.325 0.333 1.00 0.00 C ATOM 98 CD LYS A 201 -8.484 2.448 1.472 1.00 0.00 C ATOM 99 CE LYS A 201 -7.256 1.629 1.054 1.00 0.00 C ATOM 100 NZ LYS A 201 -6.763 0.771 2.162 1.00 0.00 N ATOM 0 H LYS A 201 -9.920 6.434 -0.486 1.00 0.00 H new ATOM 0 HA LYS A 201 -11.399 3.952 -1.165 1.00 0.00 H new ATOM 0 HB2 LYS A 201 -10.151 4.760 1.498 1.00 0.00 H new ATOM 0 HB3 LYS A 201 -11.027 3.276 1.180 1.00 0.00 H new ATOM 0 HG2 LYS A 201 -9.217 2.708 -0.549 1.00 0.00 H new ATOM 0 HG3 LYS A 201 -8.312 4.080 0.059 1.00 0.00 H new ATOM 0 HD2 LYS A 201 -8.217 3.086 2.314 1.00 0.00 H new ATOM 0 HD3 LYS A 201 -9.263 1.770 1.820 1.00 0.00 H new ATOM 0 HE2 LYS A 201 -7.509 1.006 0.196 1.00 0.00 H new ATOM 0 HE3 LYS A 201 -6.461 2.303 0.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 201 -5.933 0.233 1.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 201 -6.498 1.368 2.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 201 -7.513 0.111 2.450 1.00 0.00 H new ATOM 114 N VAL A 202 -13.533 4.723 0.076 1.00 0.00 N ATOM 115 CA VAL A 202 -14.815 5.281 0.606 1.00 0.00 C ATOM 116 C VAL A 202 -15.644 4.167 1.274 1.00 0.00 C ATOM 117 O VAL A 202 -15.284 2.982 1.200 1.00 0.00 O ATOM 118 CB VAL A 202 -15.686 6.015 -0.501 1.00 0.00 C ATOM 119 CG1 VAL A 202 -15.025 7.326 -1.001 1.00 0.00 C ATOM 120 CG2 VAL A 202 -15.995 5.073 -1.679 1.00 0.00 C ATOM 0 H VAL A 202 -13.622 3.787 -0.319 1.00 0.00 H new ATOM 0 HA VAL A 202 -14.542 6.037 1.343 1.00 0.00 H new ATOM 0 HB VAL A 202 -16.627 6.293 -0.026 1.00 0.00 H new ATOM 0 HG11 VAL A 202 -15.660 7.789 -1.756 1.00 0.00 H new ATOM 0 HG12 VAL A 202 -14.898 8.012 -0.163 1.00 0.00 H new ATOM 0 HG13 VAL A 202 -14.051 7.100 -1.435 1.00 0.00 H new ATOM 0 HG21 VAL A 202 -16.592 5.602 -2.421 1.00 0.00 H new ATOM 0 HG22 VAL A 202 -15.062 4.741 -2.134 1.00 0.00 H new ATOM 0 HG23 VAL A 202 -16.550 4.208 -1.317 1.00 0.00 H new ATOM 130 N ASP A 203 -16.748 4.573 1.937 1.00 0.00 N ATOM 131 CA ASP A 203 -17.674 3.661 2.650 1.00 0.00 C ATOM 132 C ASP A 203 -18.677 3.009 1.675 1.00 0.00 C ATOM 133 O ASP A 203 -19.059 3.597 0.659 1.00 0.00 O ATOM 134 CB ASP A 203 -18.440 4.403 3.778 1.00 0.00 C ATOM 135 CG ASP A 203 -19.456 5.439 3.261 1.00 0.00 C ATOM 136 OD1 ASP A 203 -19.035 6.549 2.877 1.00 0.00 O ATOM 137 OD2 ASP A 203 -20.675 5.140 3.237 1.00 0.00 O ATOM 0 H ASP A 203 -17.026 5.553 1.994 1.00 0.00 H new ATOM 0 HA ASP A 203 -17.067 2.876 3.102 1.00 0.00 H new ATOM 0 HB2 ASP A 203 -18.963 3.670 4.392 1.00 0.00 H new ATOM 0 HB3 ASP A 203 -17.720 4.905 4.424 1.00 0.00 H new ATOM 142 N CYS A 204 -19.054 1.761 1.997 1.00 0.00 N ATOM 143 CA CYS A 204 -20.065 0.983 1.255 1.00 0.00 C ATOM 144 C CYS A 204 -21.448 1.347 1.795 1.00 0.00 C ATOM 145 O CYS A 204 -21.783 0.927 2.894 1.00 0.00 O ATOM 146 CB CYS A 204 -19.768 -0.525 1.446 1.00 0.00 C ATOM 147 SG CYS A 204 -20.496 -1.678 0.242 1.00 0.00 S ATOM 0 H CYS A 204 -18.661 1.255 2.791 1.00 0.00 H new ATOM 0 HA CYS A 204 -20.035 1.210 0.189 1.00 0.00 H new ATOM 0 HB2 CYS A 204 -18.687 -0.660 1.431 1.00 0.00 H new ATOM 0 HB3 CYS A 204 -20.112 -0.813 2.439 1.00 0.00 H new ATOM 0 HG CYS A 204 -19.848 -2.804 0.273 1.00 0.00 H new ATOM 152 N PRO A 205 -22.275 2.133 1.033 1.00 0.00 N ATOM 153 CA PRO A 205 -23.571 2.691 1.535 1.00 0.00 C ATOM 154 C PRO A 205 -24.534 1.614 2.099 1.00 0.00 C ATOM 155 O PRO A 205 -25.410 1.913 2.918 1.00 0.00 O ATOM 156 CB PRO A 205 -24.163 3.393 0.272 1.00 0.00 C ATOM 157 CG PRO A 205 -23.434 2.783 -0.888 1.00 0.00 C ATOM 158 CD PRO A 205 -22.039 2.537 -0.382 1.00 0.00 C ATOM 0 HA PRO A 205 -23.425 3.361 2.382 1.00 0.00 H new ATOM 0 HB2 PRO A 205 -25.237 3.226 0.195 1.00 0.00 H new ATOM 0 HB3 PRO A 205 -24.010 4.471 0.312 1.00 0.00 H new ATOM 0 HG2 PRO A 205 -23.907 1.855 -1.208 1.00 0.00 H new ATOM 0 HG3 PRO A 205 -23.430 3.452 -1.748 1.00 0.00 H new ATOM 0 HD2 PRO A 205 -21.534 1.755 -0.948 1.00 0.00 H new ATOM 0 HD3 PRO A 205 -21.419 3.431 -0.451 1.00 0.00 H new ATOM 166 N VAL A 206 -24.356 0.361 1.644 1.00 0.00 N ATOM 167 CA VAL A 206 -25.223 -0.760 2.027 1.00 0.00 C ATOM 168 C VAL A 206 -24.749 -1.440 3.350 1.00 0.00 C ATOM 169 O VAL A 206 -25.531 -1.555 4.298 1.00 0.00 O ATOM 170 CB VAL A 206 -25.345 -1.830 0.870 1.00 0.00 C ATOM 171 CG1 VAL A 206 -26.670 -2.630 0.982 1.00 0.00 C ATOM 172 CG2 VAL A 206 -25.204 -1.197 -0.537 1.00 0.00 C ATOM 0 H VAL A 206 -23.608 0.101 1.002 1.00 0.00 H new ATOM 0 HA VAL A 206 -26.212 -0.338 2.203 1.00 0.00 H new ATOM 0 HB VAL A 206 -24.512 -2.522 0.996 1.00 0.00 H new ATOM 0 HG11 VAL A 206 -26.725 -3.358 0.173 1.00 0.00 H new ATOM 0 HG12 VAL A 206 -26.702 -3.149 1.940 1.00 0.00 H new ATOM 0 HG13 VAL A 206 -27.515 -1.945 0.912 1.00 0.00 H new ATOM 0 HG21 VAL A 206 -25.295 -1.974 -1.296 1.00 0.00 H new ATOM 0 HG22 VAL A 206 -25.988 -0.454 -0.682 1.00 0.00 H new ATOM 0 HG23 VAL A 206 -24.229 -0.717 -0.624 1.00 0.00 H new ATOM 182 N CYS A 207 -23.460 -1.883 3.411 1.00 0.00 N ATOM 183 CA CYS A 207 -22.947 -2.730 4.541 1.00 0.00 C ATOM 184 C CYS A 207 -21.982 -1.961 5.483 1.00 0.00 C ATOM 185 O CYS A 207 -21.737 -2.405 6.608 1.00 0.00 O ATOM 186 CB CYS A 207 -22.273 -4.020 3.999 1.00 0.00 C ATOM 187 SG CYS A 207 -20.592 -3.809 3.328 1.00 0.00 S ATOM 0 H CYS A 207 -22.759 -1.673 2.700 1.00 0.00 H new ATOM 0 HA CYS A 207 -23.814 -3.007 5.141 1.00 0.00 H new ATOM 0 HB2 CYS A 207 -22.234 -4.754 4.804 1.00 0.00 H new ATOM 0 HB3 CYS A 207 -22.907 -4.438 3.217 1.00 0.00 H new ATOM 0 HG CYS A 207 -20.640 -3.064 2.264 1.00 0.00 H new ATOM 192 N GLY A 208 -21.417 -0.839 4.999 1.00 0.00 N ATOM 193 CA GLY A 208 -20.670 0.109 5.845 1.00 0.00 C ATOM 194 C GLY A 208 -19.213 -0.273 6.051 1.00 0.00 C ATOM 195 O GLY A 208 -18.720 -0.287 7.185 1.00 0.00 O ATOM 0 H GLY A 208 -21.465 -0.566 4.017 1.00 0.00 H new ATOM 0 HA2 GLY A 208 -20.716 1.100 5.393 1.00 0.00 H new ATOM 0 HA3 GLY A 208 -21.159 0.179 6.817 1.00 0.00 H new ATOM 199 N VAL A 209 -18.523 -0.603 4.946 1.00 0.00 N ATOM 200 CA VAL A 209 -17.083 -0.956 4.961 1.00 0.00 C ATOM 201 C VAL A 209 -16.258 0.013 4.083 1.00 0.00 C ATOM 202 O VAL A 209 -16.755 0.500 3.058 1.00 0.00 O ATOM 203 CB VAL A 209 -16.849 -2.437 4.491 1.00 0.00 C ATOM 204 CG1 VAL A 209 -17.515 -3.452 5.455 1.00 0.00 C ATOM 205 CG2 VAL A 209 -17.340 -2.650 3.041 1.00 0.00 C ATOM 0 H VAL A 209 -18.942 -0.634 4.016 1.00 0.00 H new ATOM 0 HA VAL A 209 -16.743 -0.865 5.993 1.00 0.00 H new ATOM 0 HB VAL A 209 -15.774 -2.617 4.512 1.00 0.00 H new ATOM 0 HG11 VAL A 209 -17.333 -4.466 5.099 1.00 0.00 H new ATOM 0 HG12 VAL A 209 -17.093 -3.337 6.453 1.00 0.00 H new ATOM 0 HG13 VAL A 209 -18.589 -3.268 5.492 1.00 0.00 H new ATOM 0 HG21 VAL A 209 -17.164 -3.684 2.746 1.00 0.00 H new ATOM 0 HG22 VAL A 209 -18.406 -2.432 2.982 1.00 0.00 H new ATOM 0 HG23 VAL A 209 -16.796 -1.984 2.371 1.00 0.00 H new ATOM 215 N ASN A 210 -14.998 0.280 4.486 1.00 0.00 N ATOM 216 CA ASN A 210 -14.086 1.184 3.748 1.00 0.00 C ATOM 217 C ASN A 210 -13.084 0.379 2.907 1.00 0.00 C ATOM 218 O ASN A 210 -12.394 -0.503 3.426 1.00 0.00 O ATOM 219 CB ASN A 210 -13.331 2.111 4.717 1.00 0.00 C ATOM 220 CG ASN A 210 -12.418 3.112 3.998 1.00 0.00 C ATOM 221 OD1 ASN A 210 -11.211 2.898 3.863 1.00 0.00 O ATOM 222 ND2 ASN A 210 -13.003 4.194 3.497 1.00 0.00 N ATOM 0 H ASN A 210 -14.584 -0.122 5.327 1.00 0.00 H new ATOM 0 HA ASN A 210 -14.692 1.796 3.080 1.00 0.00 H new ATOM 0 HB2 ASN A 210 -14.052 2.657 5.325 1.00 0.00 H new ATOM 0 HB3 ASN A 210 -12.733 1.506 5.398 1.00 0.00 H new ATOM 0 HD21 ASN A 210 -12.451 4.880 2.982 1.00 0.00 H new ATOM 0 HD22 ASN A 210 -14.004 4.339 3.628 1.00 0.00 H new ATOM 229 N ILE A 211 -13.024 0.703 1.601 1.00 0.00 N ATOM 230 CA ILE A 211 -12.179 -0.004 0.605 1.00 0.00 C ATOM 231 C ILE A 211 -11.878 0.916 -0.603 1.00 0.00 C ATOM 232 O ILE A 211 -12.649 1.853 -0.845 1.00 0.00 O ATOM 233 CB ILE A 211 -12.832 -1.371 0.103 1.00 0.00 C ATOM 234 CG1 ILE A 211 -14.348 -1.427 0.402 1.00 0.00 C ATOM 235 CG2 ILE A 211 -12.108 -2.605 0.681 1.00 0.00 C ATOM 236 CD1 ILE A 211 -15.039 -2.687 -0.020 1.00 0.00 C ATOM 0 H ILE A 211 -13.564 1.469 1.199 1.00 0.00 H new ATOM 0 HA ILE A 211 -11.247 -0.258 1.110 1.00 0.00 H new ATOM 0 HB ILE A 211 -12.707 -1.396 -0.979 1.00 0.00 H new ATOM 0 HG12 ILE A 211 -14.495 -1.293 1.474 1.00 0.00 H new ATOM 0 HG13 ILE A 211 -14.830 -0.584 -0.094 1.00 0.00 H new ATOM 0 HG21 ILE A 211 -12.586 -3.513 0.313 1.00 0.00 H new ATOM 0 HG22 ILE A 211 -11.063 -2.593 0.370 1.00 0.00 H new ATOM 0 HG23 ILE A 211 -12.162 -2.582 1.769 1.00 0.00 H new ATOM 0 HD11 ILE A 211 -16.097 -2.625 0.235 1.00 0.00 H new ATOM 0 HD12 ILE A 211 -14.932 -2.818 -1.097 1.00 0.00 H new ATOM 0 HD13 ILE A 211 -14.592 -3.537 0.495 1.00 0.00 H new ATOM 248 N PRO A 212 -10.740 0.667 -1.373 1.00 0.00 N ATOM 249 CA PRO A 212 -10.362 1.494 -2.553 1.00 0.00 C ATOM 250 C PRO A 212 -11.446 1.517 -3.640 1.00 0.00 C ATOM 251 O PRO A 212 -12.232 0.583 -3.742 1.00 0.00 O ATOM 252 CB PRO A 212 -9.042 0.852 -3.072 1.00 0.00 C ATOM 253 CG PRO A 212 -9.026 -0.522 -2.478 1.00 0.00 C ATOM 254 CD PRO A 212 -9.717 -0.398 -1.138 1.00 0.00 C ATOM 0 HA PRO A 212 -10.239 2.542 -2.279 1.00 0.00 H new ATOM 0 HB2 PRO A 212 -9.023 0.812 -4.161 1.00 0.00 H new ATOM 0 HB3 PRO A 212 -8.172 1.429 -2.759 1.00 0.00 H new ATOM 0 HG2 PRO A 212 -9.545 -1.233 -3.122 1.00 0.00 H new ATOM 0 HG3 PRO A 212 -8.005 -0.885 -2.360 1.00 0.00 H new ATOM 0 HD2 PRO A 212 -10.178 -1.338 -0.835 1.00 0.00 H new ATOM 0 HD3 PRO A 212 -9.018 -0.117 -0.350 1.00 0.00 H new ATOM 262 N GLU A 213 -11.398 2.575 -4.472 1.00 0.00 N ATOM 263 CA GLU A 213 -12.462 2.968 -5.423 1.00 0.00 C ATOM 264 C GLU A 213 -12.963 1.808 -6.316 1.00 0.00 C ATOM 265 O GLU A 213 -14.165 1.673 -6.546 1.00 0.00 O ATOM 266 CB GLU A 213 -11.981 4.171 -6.265 1.00 0.00 C ATOM 267 CG GLU A 213 -10.641 3.962 -6.989 1.00 0.00 C ATOM 268 CD GLU A 213 -10.163 5.226 -7.712 1.00 0.00 C ATOM 269 OE1 GLU A 213 -10.739 5.560 -8.770 1.00 0.00 O ATOM 270 OE2 GLU A 213 -9.229 5.905 -7.220 1.00 0.00 O ATOM 0 H GLU A 213 -10.593 3.201 -4.504 1.00 0.00 H new ATOM 0 HA GLU A 213 -13.331 3.259 -4.833 1.00 0.00 H new ATOM 0 HB2 GLU A 213 -12.745 4.405 -7.006 1.00 0.00 H new ATOM 0 HB3 GLU A 213 -11.893 5.040 -5.613 1.00 0.00 H new ATOM 0 HG2 GLU A 213 -9.886 3.652 -6.267 1.00 0.00 H new ATOM 0 HG3 GLU A 213 -10.744 3.151 -7.710 1.00 0.00 H new ATOM 277 N SER A 214 -12.042 0.958 -6.760 1.00 0.00 N ATOM 278 CA SER A 214 -12.359 -0.221 -7.577 1.00 0.00 C ATOM 279 C SER A 214 -13.146 -1.276 -6.752 1.00 0.00 C ATOM 280 O SER A 214 -14.235 -1.731 -7.153 1.00 0.00 O ATOM 281 CB SER A 214 -11.033 -0.799 -8.108 1.00 0.00 C ATOM 282 OG SER A 214 -10.128 -1.070 -7.042 1.00 0.00 O ATOM 0 H SER A 214 -11.046 1.064 -6.565 1.00 0.00 H new ATOM 0 HA SER A 214 -13.000 0.062 -8.412 1.00 0.00 H new ATOM 0 HB2 SER A 214 -11.229 -1.716 -8.664 1.00 0.00 H new ATOM 0 HB3 SER A 214 -10.579 -0.094 -8.805 1.00 0.00 H new ATOM 0 HG SER A 214 -9.295 -1.437 -7.405 1.00 0.00 H new ATOM 288 N HIS A 215 -12.603 -1.602 -5.562 1.00 0.00 N ATOM 289 CA HIS A 215 -13.099 -2.694 -4.710 1.00 0.00 C ATOM 290 C HIS A 215 -14.436 -2.304 -4.037 1.00 0.00 C ATOM 291 O HIS A 215 -15.282 -3.169 -3.789 1.00 0.00 O ATOM 292 CB HIS A 215 -12.014 -3.034 -3.649 1.00 0.00 C ATOM 293 CG HIS A 215 -12.136 -4.408 -3.022 1.00 0.00 C ATOM 294 ND1 HIS A 215 -11.242 -5.431 -3.263 1.00 0.00 N ATOM 295 CD2 HIS A 215 -13.029 -4.913 -2.140 1.00 0.00 C ATOM 296 CE1 HIS A 215 -11.588 -6.501 -2.572 1.00 0.00 C ATOM 297 NE2 HIS A 215 -12.666 -6.210 -1.880 1.00 0.00 N ATOM 0 H HIS A 215 -11.803 -1.110 -5.165 1.00 0.00 H new ATOM 0 HA HIS A 215 -13.293 -3.575 -5.321 1.00 0.00 H new ATOM 0 HB2 HIS A 215 -11.033 -2.951 -4.116 1.00 0.00 H new ATOM 0 HB3 HIS A 215 -12.055 -2.286 -2.858 1.00 0.00 H new ATOM 0 HD2 HIS A 215 -13.874 -4.390 -1.717 1.00 0.00 H new ATOM 0 HE1 HIS A 215 -11.074 -7.451 -2.575 1.00 0.00 H new ATOM 0 HE2 HIS A 215 -13.155 -6.846 -1.250 1.00 0.00 H new ATOM 306 N ILE A 216 -14.618 -0.996 -3.770 1.00 0.00 N ATOM 307 CA ILE A 216 -15.812 -0.471 -3.084 1.00 0.00 C ATOM 308 C ILE A 216 -17.003 -0.402 -4.037 1.00 0.00 C ATOM 309 O ILE A 216 -18.123 -0.731 -3.641 1.00 0.00 O ATOM 310 CB ILE A 216 -15.553 0.939 -2.431 1.00 0.00 C ATOM 311 CG1 ILE A 216 -16.767 1.419 -1.589 1.00 0.00 C ATOM 312 CG2 ILE A 216 -15.170 2.006 -3.466 1.00 0.00 C ATOM 313 CD1 ILE A 216 -17.030 0.582 -0.385 1.00 0.00 C ATOM 0 H ILE A 216 -13.942 -0.276 -4.024 1.00 0.00 H new ATOM 0 HA ILE A 216 -16.044 -1.168 -2.279 1.00 0.00 H new ATOM 0 HB ILE A 216 -14.702 0.806 -1.763 1.00 0.00 H new ATOM 0 HG12 ILE A 216 -16.595 2.448 -1.274 1.00 0.00 H new ATOM 0 HG13 ILE A 216 -17.656 1.423 -2.219 1.00 0.00 H new ATOM 0 HG21 ILE A 216 -15.003 2.958 -2.962 1.00 0.00 H new ATOM 0 HG22 ILE A 216 -14.258 1.703 -3.981 1.00 0.00 H new ATOM 0 HG23 ILE A 216 -15.977 2.116 -4.191 1.00 0.00 H new ATOM 0 HD11 ILE A 216 -17.892 0.978 0.152 1.00 0.00 H new ATOM 0 HD12 ILE A 216 -17.234 -0.444 -0.692 1.00 0.00 H new ATOM 0 HD13 ILE A 216 -16.157 0.598 0.267 1.00 0.00 H new ATOM 325 N ASN A 217 -16.751 0.026 -5.295 1.00 0.00 N ATOM 326 CA ASN A 217 -17.794 0.093 -6.335 1.00 0.00 C ATOM 327 C ASN A 217 -18.393 -1.295 -6.571 1.00 0.00 C ATOM 328 O ASN A 217 -19.621 -1.448 -6.648 1.00 0.00 O ATOM 329 CB ASN A 217 -17.237 0.682 -7.658 1.00 0.00 C ATOM 330 CG ASN A 217 -17.027 2.200 -7.608 1.00 0.00 C ATOM 331 OD1 ASN A 217 -17.719 2.915 -6.889 1.00 0.00 O ATOM 332 ND2 ASN A 217 -16.075 2.699 -8.381 1.00 0.00 N ATOM 0 H ASN A 217 -15.830 0.330 -5.612 1.00 0.00 H new ATOM 0 HA ASN A 217 -18.581 0.761 -5.984 1.00 0.00 H new ATOM 0 HB2 ASN A 217 -16.288 0.199 -7.891 1.00 0.00 H new ATOM 0 HB3 ASN A 217 -17.924 0.444 -8.470 1.00 0.00 H new ATOM 0 HD21 ASN A 217 -15.900 3.704 -8.390 1.00 0.00 H new ATOM 0 HD22 ASN A 217 -15.517 2.079 -8.967 1.00 0.00 H new ATOM 339 N LYS A 218 -17.505 -2.304 -6.636 1.00 0.00 N ATOM 340 CA LYS A 218 -17.912 -3.709 -6.773 1.00 0.00 C ATOM 341 C LYS A 218 -18.677 -4.176 -5.508 1.00 0.00 C ATOM 342 O LYS A 218 -19.711 -4.848 -5.628 1.00 0.00 O ATOM 343 CB LYS A 218 -16.665 -4.605 -7.071 1.00 0.00 C ATOM 344 CG LYS A 218 -16.978 -6.089 -7.452 1.00 0.00 C ATOM 345 CD LYS A 218 -17.204 -7.026 -6.232 1.00 0.00 C ATOM 346 CE LYS A 218 -17.766 -8.406 -6.616 1.00 0.00 C ATOM 347 NZ LYS A 218 -16.861 -9.145 -7.531 1.00 0.00 N ATOM 0 H LYS A 218 -16.495 -2.168 -6.595 1.00 0.00 H new ATOM 0 HA LYS A 218 -18.594 -3.806 -7.617 1.00 0.00 H new ATOM 0 HB2 LYS A 218 -16.099 -4.151 -7.884 1.00 0.00 H new ATOM 0 HB3 LYS A 218 -16.019 -4.602 -6.193 1.00 0.00 H new ATOM 0 HG2 LYS A 218 -17.867 -6.111 -8.082 1.00 0.00 H new ATOM 0 HG3 LYS A 218 -16.154 -6.481 -8.049 1.00 0.00 H new ATOM 0 HD2 LYS A 218 -16.258 -7.161 -5.707 1.00 0.00 H new ATOM 0 HD3 LYS A 218 -17.890 -6.544 -5.535 1.00 0.00 H new ATOM 0 HE2 LYS A 218 -17.927 -8.995 -5.713 1.00 0.00 H new ATOM 0 HE3 LYS A 218 -18.738 -8.281 -7.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 218 -17.280 -10.068 -7.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 218 -16.727 -8.597 -8.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 218 -15.941 -9.289 -7.068 1.00 0.00 H new ATOM 361 N HIS A 219 -18.164 -3.803 -4.306 1.00 0.00 N ATOM 362 CA HIS A 219 -18.739 -4.258 -3.011 1.00 0.00 C ATOM 363 C HIS A 219 -20.192 -3.810 -2.890 1.00 0.00 C ATOM 364 O HIS A 219 -21.060 -4.629 -2.660 1.00 0.00 O ATOM 365 CB HIS A 219 -17.923 -3.736 -1.785 1.00 0.00 C ATOM 366 CG HIS A 219 -17.753 -4.746 -0.661 1.00 0.00 C ATOM 367 ND1 HIS A 219 -18.400 -4.663 0.580 1.00 0.00 N ATOM 368 CD2 HIS A 219 -16.891 -5.797 -0.630 1.00 0.00 C ATOM 369 CE1 HIS A 219 -17.888 -5.665 1.286 1.00 0.00 C ATOM 370 NE2 HIS A 219 -16.987 -6.362 0.598 1.00 0.00 N ATOM 0 H HIS A 219 -17.355 -3.190 -4.207 1.00 0.00 H new ATOM 0 HA HIS A 219 -18.688 -5.347 -3.004 1.00 0.00 H new ATOM 0 HB2 HIS A 219 -16.936 -3.424 -2.128 1.00 0.00 H new ATOM 0 HB3 HIS A 219 -18.417 -2.849 -1.387 1.00 0.00 H new ATOM 0 HD2 HIS A 219 -16.249 -6.122 -1.435 1.00 0.00 H new ATOM 0 HE1 HIS A 219 -18.171 -5.889 2.304 1.00 0.00 H new ATOM 0 HE2 HIS A 219 -16.465 -7.172 0.933 1.00 0.00 H new ATOM 378 N LEU A 220 -20.433 -2.503 -3.099 1.00 0.00 N ATOM 379 CA LEU A 220 -21.752 -1.880 -2.899 1.00 0.00 C ATOM 380 C LEU A 220 -22.757 -2.353 -3.965 1.00 0.00 C ATOM 381 O LEU A 220 -23.951 -2.457 -3.689 1.00 0.00 O ATOM 382 CB LEU A 220 -21.608 -0.328 -2.830 1.00 0.00 C ATOM 383 CG LEU A 220 -21.196 0.458 -4.136 1.00 0.00 C ATOM 384 CD1 LEU A 220 -22.411 0.778 -5.023 1.00 0.00 C ATOM 385 CD2 LEU A 220 -20.405 1.748 -3.796 1.00 0.00 C ATOM 0 H LEU A 220 -19.716 -1.848 -3.412 1.00 0.00 H new ATOM 0 HA LEU A 220 -22.161 -2.203 -1.942 1.00 0.00 H new ATOM 0 HB2 LEU A 220 -22.561 0.077 -2.488 1.00 0.00 H new ATOM 0 HB3 LEU A 220 -20.870 -0.099 -2.061 1.00 0.00 H new ATOM 0 HG LEU A 220 -20.540 -0.200 -4.706 1.00 0.00 H new ATOM 0 HD11 LEU A 220 -22.081 1.319 -5.910 1.00 0.00 H new ATOM 0 HD12 LEU A 220 -22.897 -0.150 -5.324 1.00 0.00 H new ATOM 0 HD13 LEU A 220 -23.117 1.393 -4.465 1.00 0.00 H new ATOM 0 HD21 LEU A 220 -20.137 2.264 -4.718 1.00 0.00 H new ATOM 0 HD22 LEU A 220 -21.023 2.402 -3.180 1.00 0.00 H new ATOM 0 HD23 LEU A 220 -19.498 1.486 -3.251 1.00 0.00 H new ATOM 397 N ASP A 221 -22.233 -2.658 -5.166 1.00 0.00 N ATOM 398 CA ASP A 221 -23.019 -3.197 -6.291 1.00 0.00 C ATOM 399 C ASP A 221 -23.577 -4.596 -5.951 1.00 0.00 C ATOM 400 O ASP A 221 -24.768 -4.872 -6.129 1.00 0.00 O ATOM 401 CB ASP A 221 -22.119 -3.255 -7.548 1.00 0.00 C ATOM 402 CG ASP A 221 -22.855 -3.707 -8.821 1.00 0.00 C ATOM 403 OD1 ASP A 221 -23.651 -2.922 -9.370 1.00 0.00 O ATOM 404 OD2 ASP A 221 -22.632 -4.846 -9.286 1.00 0.00 O ATOM 0 H ASP A 221 -21.244 -2.536 -5.385 1.00 0.00 H new ATOM 0 HA ASP A 221 -23.870 -2.544 -6.484 1.00 0.00 H new ATOM 0 HB2 ASP A 221 -21.688 -2.269 -7.720 1.00 0.00 H new ATOM 0 HB3 ASP A 221 -21.290 -3.937 -7.358 1.00 0.00 H new ATOM 409 N SER A 222 -22.688 -5.449 -5.432 1.00 0.00 N ATOM 410 CA SER A 222 -23.015 -6.822 -5.012 1.00 0.00 C ATOM 411 C SER A 222 -23.796 -6.822 -3.673 1.00 0.00 C ATOM 412 O SER A 222 -24.593 -7.728 -3.405 1.00 0.00 O ATOM 413 CB SER A 222 -21.699 -7.625 -4.889 1.00 0.00 C ATOM 414 OG SER A 222 -21.928 -8.966 -4.485 1.00 0.00 O ATOM 0 H SER A 222 -21.708 -5.206 -5.289 1.00 0.00 H new ATOM 0 HA SER A 222 -23.659 -7.290 -5.757 1.00 0.00 H new ATOM 0 HB2 SER A 222 -21.180 -7.619 -5.848 1.00 0.00 H new ATOM 0 HB3 SER A 222 -21.043 -7.137 -4.169 1.00 0.00 H new ATOM 0 HG SER A 222 -21.072 -9.439 -4.421 1.00 0.00 H new ATOM 420 N CYS A 223 -23.575 -5.773 -2.864 1.00 0.00 N ATOM 421 CA CYS A 223 -24.201 -5.604 -1.535 1.00 0.00 C ATOM 422 C CYS A 223 -25.648 -5.124 -1.650 1.00 0.00 C ATOM 423 O CYS A 223 -26.484 -5.453 -0.801 1.00 0.00 O ATOM 424 CB CYS A 223 -23.378 -4.618 -0.687 1.00 0.00 C ATOM 425 SG CYS A 223 -21.876 -5.342 0.018 1.00 0.00 S ATOM 0 H CYS A 223 -22.950 -5.007 -3.114 1.00 0.00 H new ATOM 0 HA CYS A 223 -24.214 -6.578 -1.045 1.00 0.00 H new ATOM 0 HB2 CYS A 223 -23.103 -3.763 -1.305 1.00 0.00 H new ATOM 0 HB3 CYS A 223 -24.002 -4.239 0.122 1.00 0.00 H new ATOM 0 HG CYS A 223 -20.932 -5.340 -0.876 1.00 0.00 H new ATOM 430 N LEU A 224 -25.929 -4.346 -2.720 1.00 0.00 N ATOM 431 CA LEU A 224 -27.283 -3.846 -3.050 1.00 0.00 C ATOM 432 C LEU A 224 -28.229 -5.060 -3.260 1.00 0.00 C ATOM 433 O LEU A 224 -29.434 -4.991 -2.998 1.00 0.00 O ATOM 434 CB LEU A 224 -27.178 -2.916 -4.314 1.00 0.00 C ATOM 435 CG LEU A 224 -28.354 -1.905 -4.601 1.00 0.00 C ATOM 436 CD1 LEU A 224 -27.917 -0.816 -5.612 1.00 0.00 C ATOM 437 CD2 LEU A 224 -29.628 -2.614 -5.110 1.00 0.00 C ATOM 0 H LEU A 224 -25.216 -4.045 -3.384 1.00 0.00 H new ATOM 0 HA LEU A 224 -27.704 -3.249 -2.241 1.00 0.00 H new ATOM 0 HB2 LEU A 224 -26.258 -2.338 -4.226 1.00 0.00 H new ATOM 0 HB3 LEU A 224 -27.070 -3.556 -5.189 1.00 0.00 H new ATOM 0 HG LEU A 224 -28.595 -1.433 -3.649 1.00 0.00 H new ATOM 0 HD11 LEU A 224 -28.747 -0.132 -5.792 1.00 0.00 H new ATOM 0 HD12 LEU A 224 -27.071 -0.261 -5.206 1.00 0.00 H new ATOM 0 HD13 LEU A 224 -27.625 -1.287 -6.551 1.00 0.00 H new ATOM 0 HD21 LEU A 224 -30.408 -1.874 -5.293 1.00 0.00 H new ATOM 0 HD22 LEU A 224 -29.405 -3.142 -6.037 1.00 0.00 H new ATOM 0 HD23 LEU A 224 -29.972 -3.326 -4.360 1.00 0.00 H new