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 163:sc= 0.412 USER MOD Set 1.2: A 207 CYS SG : rot -62:sc= -1.52! USER MOD Set 1.3: A 219 HIS : no HD1:sc= 0.08 K(o=-1.2,f=-2.2) USER MOD Set 1.4: A 223 CYS SG : rot 77: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=-0.032) USER MOD Single : A 214 SER OG : rot 180:sc= -0.0127 USER MOD Single : A 215 HIS : no HD1:sc= -0.534 X(o=-0.53,f=-0.038) USER MOD Single : A 217 ASN :FLIP amide:sc= -0.0627 F(o=-3.4!,f=-0.063) 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 -7.969 6.186 -3.763 1.00 0.00 N ATOM 79 CA THR A 200 -8.949 6.816 -2.875 1.00 0.00 C ATOM 80 C THR A 200 -9.934 5.763 -2.324 1.00 0.00 C ATOM 81 O THR A 200 -10.230 4.771 -3.000 1.00 0.00 O ATOM 82 CB THR A 200 -9.694 7.972 -3.618 1.00 0.00 C ATOM 83 OG1 THR A 200 -10.445 8.760 -2.681 1.00 0.00 O ATOM 84 CG2 THR A 200 -10.636 7.466 -4.733 1.00 0.00 C ATOM 0 HA THR A 200 -8.426 7.253 -2.025 1.00 0.00 H new ATOM 0 HB THR A 200 -8.925 8.580 -4.094 1.00 0.00 H new ATOM 0 HG1 THR A 200 -10.906 9.482 -3.157 1.00 0.00 H new ATOM 0 HG21 THR A 200 -11.124 8.316 -5.211 1.00 0.00 H new ATOM 0 HG22 THR A 200 -10.058 6.915 -5.475 1.00 0.00 H new ATOM 0 HG23 THR A 200 -11.392 6.810 -4.301 1.00 0.00 H new ATOM 92 N LYS A 201 -10.404 5.964 -1.081 1.00 0.00 N ATOM 93 CA LYS A 201 -11.302 5.017 -0.389 1.00 0.00 C ATOM 94 C LYS A 201 -12.580 5.725 0.058 1.00 0.00 C ATOM 95 O LYS A 201 -12.529 6.884 0.471 1.00 0.00 O ATOM 96 CB LYS A 201 -10.612 4.398 0.856 1.00 0.00 C ATOM 97 CG LYS A 201 -9.303 3.643 0.569 1.00 0.00 C ATOM 98 CD LYS A 201 -8.783 2.889 1.810 1.00 0.00 C ATOM 99 CE LYS A 201 -7.589 1.976 1.497 1.00 0.00 C ATOM 100 NZ LYS A 201 -7.145 1.230 2.701 1.00 0.00 N ATOM 0 H LYS A 201 -10.173 6.788 -0.525 1.00 0.00 H new ATOM 0 HA LYS A 201 -11.545 4.222 -1.094 1.00 0.00 H new ATOM 0 HB2 LYS A 201 -10.405 5.194 1.571 1.00 0.00 H new ATOM 0 HB3 LYS A 201 -11.311 3.713 1.336 1.00 0.00 H new ATOM 0 HG2 LYS A 201 -9.464 2.935 -0.244 1.00 0.00 H new ATOM 0 HG3 LYS A 201 -8.545 4.349 0.230 1.00 0.00 H new ATOM 0 HD2 LYS A 201 -8.491 3.612 2.572 1.00 0.00 H new ATOM 0 HD3 LYS A 201 -9.591 2.291 2.231 1.00 0.00 H new ATOM 0 HE2 LYS A 201 -7.864 1.272 0.712 1.00 0.00 H new ATOM 0 HE3 LYS A 201 -6.763 2.574 1.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 201 -6.337 0.623 2.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 201 -6.860 1.903 3.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 201 -7.927 0.641 3.052 1.00 0.00 H new ATOM 114 N VAL A 202 -13.720 5.008 -0.006 1.00 0.00 N ATOM 115 CA VAL A 202 -15.036 5.515 0.448 1.00 0.00 C ATOM 116 C VAL A 202 -15.834 4.371 1.120 1.00 0.00 C ATOM 117 O VAL A 202 -15.503 3.187 0.959 1.00 0.00 O ATOM 118 CB VAL A 202 -15.885 6.164 -0.727 1.00 0.00 C ATOM 119 CG1 VAL A 202 -15.246 7.476 -1.242 1.00 0.00 C ATOM 120 CG2 VAL A 202 -16.093 5.176 -1.891 1.00 0.00 C ATOM 0 H VAL A 202 -13.757 4.058 -0.375 1.00 0.00 H new ATOM 0 HA VAL A 202 -14.845 6.309 1.170 1.00 0.00 H new ATOM 0 HB VAL A 202 -16.862 6.407 -0.308 1.00 0.00 H new ATOM 0 HG11 VAL A 202 -15.857 7.888 -2.045 1.00 0.00 H new ATOM 0 HG12 VAL A 202 -15.186 8.196 -0.426 1.00 0.00 H new ATOM 0 HG13 VAL A 202 -14.244 7.269 -1.618 1.00 0.00 H new ATOM 0 HG21 VAL A 202 -16.678 5.656 -2.676 1.00 0.00 H new ATOM 0 HG22 VAL A 202 -15.125 4.877 -2.292 1.00 0.00 H new ATOM 0 HG23 VAL A 202 -16.624 4.295 -1.530 1.00 0.00 H new ATOM 130 N ASP A 203 -16.887 4.751 1.871 1.00 0.00 N ATOM 131 CA ASP A 203 -17.746 3.804 2.631 1.00 0.00 C ATOM 132 C ASP A 203 -18.737 3.092 1.699 1.00 0.00 C ATOM 133 O ASP A 203 -19.192 3.663 0.698 1.00 0.00 O ATOM 134 CB ASP A 203 -18.516 4.536 3.763 1.00 0.00 C ATOM 135 CG ASP A 203 -19.504 5.604 3.255 1.00 0.00 C ATOM 136 OD1 ASP A 203 -19.088 6.761 3.056 1.00 0.00 O ATOM 137 OD2 ASP A 203 -20.704 5.298 3.068 1.00 0.00 O ATOM 0 H ASP A 203 -17.171 5.725 1.972 1.00 0.00 H new ATOM 0 HA ASP A 203 -17.092 3.057 3.082 1.00 0.00 H new ATOM 0 HB2 ASP A 203 -19.063 3.800 4.352 1.00 0.00 H new ATOM 0 HB3 ASP A 203 -17.797 5.009 4.432 1.00 0.00 H new ATOM 142 N CYS A 204 -19.040 1.829 2.038 1.00 0.00 N ATOM 143 CA CYS A 204 -20.042 1.015 1.343 1.00 0.00 C ATOM 144 C CYS A 204 -21.408 1.354 1.924 1.00 0.00 C ATOM 145 O CYS A 204 -21.673 0.989 3.055 1.00 0.00 O ATOM 146 CB CYS A 204 -19.702 -0.488 1.490 1.00 0.00 C ATOM 147 SG CYS A 204 -20.543 -1.631 0.340 1.00 0.00 S ATOM 0 H CYS A 204 -18.589 1.341 2.812 1.00 0.00 H new ATOM 0 HA CYS A 204 -20.049 1.232 0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 204 -18.626 -0.608 1.364 1.00 0.00 H new ATOM 0 HB3 CYS A 204 -19.940 -0.793 2.509 1.00 0.00 H new ATOM 0 HG CYS A 204 -19.921 -2.773 0.331 1.00 0.00 H new ATOM 152 N PRO A 205 -22.290 2.085 1.174 1.00 0.00 N ATOM 153 CA PRO A 205 -23.578 2.609 1.719 1.00 0.00 C ATOM 154 C PRO A 205 -24.488 1.501 2.298 1.00 0.00 C ATOM 155 O PRO A 205 -25.311 1.749 3.182 1.00 0.00 O ATOM 156 CB PRO A 205 -24.231 3.296 0.481 1.00 0.00 C ATOM 157 CG PRO A 205 -23.542 2.698 -0.706 1.00 0.00 C ATOM 158 CD PRO A 205 -22.124 2.468 -0.259 1.00 0.00 C ATOM 0 HA PRO A 205 -23.422 3.282 2.562 1.00 0.00 H new ATOM 0 HB2 PRO A 205 -25.305 3.111 0.448 1.00 0.00 H new ATOM 0 HB3 PRO A 205 -24.095 4.377 0.513 1.00 0.00 H new ATOM 0 HG2 PRO A 205 -24.017 1.765 -1.009 1.00 0.00 H new ATOM 0 HG3 PRO A 205 -23.581 3.369 -1.564 1.00 0.00 H new ATOM 0 HD2 PRO A 205 -21.641 1.679 -0.836 1.00 0.00 H new ATOM 0 HD3 PRO A 205 -21.514 3.364 -0.371 1.00 0.00 H new ATOM 166 N VAL A 206 -24.305 0.273 1.786 1.00 0.00 N ATOM 167 CA VAL A 206 -25.128 -0.884 2.141 1.00 0.00 C ATOM 168 C VAL A 206 -24.624 -1.587 3.433 1.00 0.00 C ATOM 169 O VAL A 206 -25.429 -1.939 4.293 1.00 0.00 O ATOM 170 CB VAL A 206 -25.184 -1.915 0.958 1.00 0.00 C ATOM 171 CG1 VAL A 206 -26.235 -3.032 1.232 1.00 0.00 C ATOM 172 CG2 VAL A 206 -25.432 -1.218 -0.419 1.00 0.00 C ATOM 0 H VAL A 206 -23.574 0.058 1.108 1.00 0.00 H new ATOM 0 HA VAL A 206 -26.133 -0.508 2.336 1.00 0.00 H new ATOM 0 HB VAL A 206 -24.204 -2.389 0.899 1.00 0.00 H new ATOM 0 HG11 VAL A 206 -26.250 -3.730 0.395 1.00 0.00 H new ATOM 0 HG12 VAL A 206 -25.970 -3.565 2.145 1.00 0.00 H new ATOM 0 HG13 VAL A 206 -27.221 -2.583 1.348 1.00 0.00 H new ATOM 0 HG21 VAL A 206 -25.463 -1.970 -1.207 1.00 0.00 H new ATOM 0 HG22 VAL A 206 -26.381 -0.683 -0.390 1.00 0.00 H new ATOM 0 HG23 VAL A 206 -24.625 -0.514 -0.621 1.00 0.00 H new ATOM 182 N CYS A 207 -23.288 -1.793 3.579 1.00 0.00 N ATOM 183 CA CYS A 207 -22.738 -2.641 4.693 1.00 0.00 C ATOM 184 C CYS A 207 -21.676 -1.904 5.555 1.00 0.00 C ATOM 185 O CYS A 207 -21.064 -2.513 6.440 1.00 0.00 O ATOM 186 CB CYS A 207 -22.179 -3.976 4.130 1.00 0.00 C ATOM 187 SG CYS A 207 -20.535 -3.871 3.369 1.00 0.00 S ATOM 0 H CYS A 207 -22.580 -1.398 2.960 1.00 0.00 H new ATOM 0 HA CYS A 207 -23.568 -2.860 5.365 1.00 0.00 H new ATOM 0 HB2 CYS A 207 -22.140 -4.704 4.940 1.00 0.00 H new ATOM 0 HB3 CYS A 207 -22.880 -4.360 3.389 1.00 0.00 H new ATOM 0 HG CYS A 207 -20.582 -3.074 2.343 1.00 0.00 H new ATOM 192 N GLY A 208 -21.474 -0.610 5.256 1.00 0.00 N ATOM 193 CA GLY A 208 -20.694 0.333 6.064 1.00 0.00 C ATOM 194 C GLY A 208 -19.242 -0.038 6.264 1.00 0.00 C ATOM 195 O GLY A 208 -18.722 0.033 7.386 1.00 0.00 O ATOM 0 H GLY A 208 -21.863 -0.181 4.417 1.00 0.00 H new ATOM 0 HA2 GLY A 208 -20.740 1.315 5.593 1.00 0.00 H new ATOM 0 HA3 GLY A 208 -21.167 0.426 7.042 1.00 0.00 H new ATOM 199 N VAL A 209 -18.576 -0.443 5.169 1.00 0.00 N ATOM 200 CA VAL A 209 -17.133 -0.737 5.181 1.00 0.00 C ATOM 201 C VAL A 209 -16.389 0.230 4.234 1.00 0.00 C ATOM 202 O VAL A 209 -16.798 0.424 3.081 1.00 0.00 O ATOM 203 CB VAL A 209 -16.818 -2.251 4.831 1.00 0.00 C ATOM 204 CG1 VAL A 209 -17.401 -3.194 5.918 1.00 0.00 C ATOM 205 CG2 VAL A 209 -17.338 -2.652 3.427 1.00 0.00 C ATOM 0 H VAL A 209 -19.018 -0.575 4.259 1.00 0.00 H new ATOM 0 HA VAL A 209 -16.772 -0.581 6.197 1.00 0.00 H new ATOM 0 HB VAL A 209 -15.733 -2.357 4.813 1.00 0.00 H new ATOM 0 HG11 VAL A 209 -17.175 -4.229 5.661 1.00 0.00 H new ATOM 0 HG12 VAL A 209 -16.956 -2.955 6.884 1.00 0.00 H new ATOM 0 HG13 VAL A 209 -18.481 -3.061 5.973 1.00 0.00 H new ATOM 0 HG21 VAL A 209 -17.098 -3.698 3.235 1.00 0.00 H new ATOM 0 HG22 VAL A 209 -18.419 -2.515 3.386 1.00 0.00 H new ATOM 0 HG23 VAL A 209 -16.864 -2.026 2.671 1.00 0.00 H new ATOM 215 N ASN A 210 -15.331 0.875 4.758 1.00 0.00 N ATOM 216 CA ASN A 210 -14.478 1.795 3.986 1.00 0.00 C ATOM 217 C ASN A 210 -13.441 0.993 3.189 1.00 0.00 C ATOM 218 O ASN A 210 -12.699 0.189 3.761 1.00 0.00 O ATOM 219 CB ASN A 210 -13.783 2.797 4.932 1.00 0.00 C ATOM 220 CG ASN A 210 -12.939 3.829 4.179 1.00 0.00 C ATOM 221 OD1 ASN A 210 -11.742 3.644 3.967 1.00 0.00 O ATOM 222 ND2 ASN A 210 -13.563 4.921 3.766 1.00 0.00 N ATOM 0 H ASN A 210 -15.043 0.772 5.731 1.00 0.00 H new ATOM 0 HA ASN A 210 -15.097 2.358 3.288 1.00 0.00 H new ATOM 0 HB2 ASN A 210 -14.537 3.313 5.526 1.00 0.00 H new ATOM 0 HB3 ASN A 210 -13.147 2.252 5.629 1.00 0.00 H new ATOM 0 HD21 ASN A 210 -13.050 5.640 3.256 1.00 0.00 H new ATOM 0 HD22 ASN A 210 -14.557 5.044 3.958 1.00 0.00 H new ATOM 229 N ILE A 211 -13.391 1.228 1.867 1.00 0.00 N ATOM 230 CA ILE A 211 -12.628 0.398 0.916 1.00 0.00 C ATOM 231 C ILE A 211 -12.194 1.210 -0.319 1.00 0.00 C ATOM 232 O ILE A 211 -12.893 2.155 -0.699 1.00 0.00 O ATOM 233 CB ILE A 211 -13.453 -0.885 0.458 1.00 0.00 C ATOM 234 CG1 ILE A 211 -14.989 -0.611 0.512 1.00 0.00 C ATOM 235 CG2 ILE A 211 -13.052 -2.136 1.274 1.00 0.00 C ATOM 236 CD1 ILE A 211 -15.871 -1.794 0.184 1.00 0.00 C ATOM 0 H ILE A 211 -13.882 2.005 1.424 1.00 0.00 H new ATOM 0 HA ILE A 211 -11.735 0.061 1.443 1.00 0.00 H new ATOM 0 HB ILE A 211 -13.200 -1.096 -0.581 1.00 0.00 H new ATOM 0 HG12 ILE A 211 -15.243 -0.256 1.511 1.00 0.00 H new ATOM 0 HG13 ILE A 211 -15.221 0.197 -0.182 1.00 0.00 H new ATOM 0 HG21 ILE A 211 -13.634 -2.993 0.936 1.00 0.00 H new ATOM 0 HG22 ILE A 211 -11.991 -2.339 1.131 1.00 0.00 H new ATOM 0 HG23 ILE A 211 -13.248 -1.959 2.331 1.00 0.00 H new ATOM 0 HD11 ILE A 211 -16.918 -1.497 0.250 1.00 0.00 H new ATOM 0 HD12 ILE A 211 -15.655 -2.139 -0.827 1.00 0.00 H new ATOM 0 HD13 ILE A 211 -15.677 -2.600 0.892 1.00 0.00 H new ATOM 248 N PRO A 212 -11.023 0.837 -0.969 1.00 0.00 N ATOM 249 CA PRO A 212 -10.505 1.533 -2.171 1.00 0.00 C ATOM 250 C PRO A 212 -11.477 1.490 -3.359 1.00 0.00 C ATOM 251 O PRO A 212 -12.302 0.582 -3.450 1.00 0.00 O ATOM 252 CB PRO A 212 -9.177 0.786 -2.493 1.00 0.00 C ATOM 253 CG PRO A 212 -9.306 -0.539 -1.811 1.00 0.00 C ATOM 254 CD PRO A 212 -10.111 -0.276 -0.563 1.00 0.00 C ATOM 0 HA PRO A 212 -10.364 2.598 -1.986 1.00 0.00 H new ATOM 0 HB2 PRO A 212 -9.042 0.666 -3.568 1.00 0.00 H new ATOM 0 HB3 PRO A 212 -8.313 1.338 -2.123 1.00 0.00 H new ATOM 0 HG2 PRO A 212 -9.805 -1.264 -2.454 1.00 0.00 H new ATOM 0 HG3 PRO A 212 -8.327 -0.951 -1.566 1.00 0.00 H new ATOM 0 HD2 PRO A 212 -10.669 -1.159 -0.251 1.00 0.00 H new ATOM 0 HD3 PRO A 212 -9.474 0.011 0.273 1.00 0.00 H new ATOM 262 N GLU A 213 -11.304 2.468 -4.266 1.00 0.00 N ATOM 263 CA GLU A 213 -12.214 2.791 -5.390 1.00 0.00 C ATOM 264 C GLU A 213 -12.675 1.556 -6.216 1.00 0.00 C ATOM 265 O GLU A 213 -13.859 1.453 -6.578 1.00 0.00 O ATOM 266 CB GLU A 213 -11.529 3.867 -6.271 1.00 0.00 C ATOM 267 CG GLU A 213 -10.137 3.451 -6.809 1.00 0.00 C ATOM 268 CD GLU A 213 -9.324 4.623 -7.385 1.00 0.00 C ATOM 269 OE1 GLU A 213 -8.620 5.301 -6.613 1.00 0.00 O ATOM 270 OE2 GLU A 213 -9.373 4.864 -8.611 1.00 0.00 O ATOM 0 H GLU A 213 -10.492 3.084 -4.238 1.00 0.00 H new ATOM 0 HA GLU A 213 -13.143 3.180 -4.973 1.00 0.00 H new ATOM 0 HB2 GLU A 213 -12.179 4.098 -7.115 1.00 0.00 H new ATOM 0 HB3 GLU A 213 -11.423 4.783 -5.690 1.00 0.00 H new ATOM 0 HG2 GLU A 213 -9.569 2.987 -6.003 1.00 0.00 H new ATOM 0 HG3 GLU A 213 -10.267 2.695 -7.583 1.00 0.00 H new ATOM 277 N SER A 214 -11.762 0.606 -6.443 1.00 0.00 N ATOM 278 CA SER A 214 -12.067 -0.642 -7.164 1.00 0.00 C ATOM 279 C SER A 214 -13.001 -1.554 -6.329 1.00 0.00 C ATOM 280 O SER A 214 -14.091 -1.965 -6.789 1.00 0.00 O ATOM 281 CB SER A 214 -10.744 -1.370 -7.488 1.00 0.00 C ATOM 282 OG SER A 214 -9.965 -1.551 -6.310 1.00 0.00 O ATOM 0 H SER A 214 -10.792 0.677 -6.135 1.00 0.00 H new ATOM 0 HA SER A 214 -12.589 -0.401 -8.090 1.00 0.00 H new ATOM 0 HB2 SER A 214 -10.958 -2.338 -7.940 1.00 0.00 H new ATOM 0 HB3 SER A 214 -10.177 -0.795 -8.220 1.00 0.00 H new ATOM 0 HG SER A 214 -9.132 -2.015 -6.537 1.00 0.00 H new ATOM 288 N HIS A 215 -12.586 -1.792 -5.061 1.00 0.00 N ATOM 289 CA HIS A 215 -13.240 -2.763 -4.176 1.00 0.00 C ATOM 290 C HIS A 215 -14.629 -2.253 -3.746 1.00 0.00 C ATOM 291 O HIS A 215 -15.538 -3.053 -3.560 1.00 0.00 O ATOM 292 CB HIS A 215 -12.346 -3.062 -2.944 1.00 0.00 C ATOM 293 CG HIS A 215 -12.734 -4.309 -2.169 1.00 0.00 C ATOM 294 ND1 HIS A 215 -12.107 -5.527 -2.341 1.00 0.00 N ATOM 295 CD2 HIS A 215 -13.686 -4.527 -1.229 1.00 0.00 C ATOM 296 CE1 HIS A 215 -12.648 -6.422 -1.544 1.00 0.00 C ATOM 297 NE2 HIS A 215 -13.603 -5.839 -0.848 1.00 0.00 N ATOM 0 H HIS A 215 -11.792 -1.315 -4.633 1.00 0.00 H new ATOM 0 HA HIS A 215 -13.380 -3.695 -4.724 1.00 0.00 H new ATOM 0 HB2 HIS A 215 -11.313 -3.164 -3.277 1.00 0.00 H new ATOM 0 HB3 HIS A 215 -12.381 -2.206 -2.270 1.00 0.00 H new ATOM 0 HD2 HIS A 215 -14.385 -3.796 -0.849 1.00 0.00 H new ATOM 0 HE1 HIS A 215 -12.358 -7.460 -1.472 1.00 0.00 H new ATOM 0 HE2 HIS A 215 -14.184 -6.291 -0.142 1.00 0.00 H new ATOM 306 N ILE A 216 -14.781 -0.919 -3.612 1.00 0.00 N ATOM 307 CA ILE A 216 -16.057 -0.302 -3.202 1.00 0.00 C ATOM 308 C ILE A 216 -17.104 -0.383 -4.318 1.00 0.00 C ATOM 309 O ILE A 216 -18.251 -0.756 -4.045 1.00 0.00 O ATOM 310 CB ILE A 216 -15.911 1.190 -2.688 1.00 0.00 C ATOM 311 CG1 ILE A 216 -17.300 1.815 -2.357 1.00 0.00 C ATOM 312 CG2 ILE A 216 -15.164 2.079 -3.687 1.00 0.00 C ATOM 313 CD1 ILE A 216 -18.100 1.049 -1.355 1.00 0.00 C ATOM 0 H ILE A 216 -14.032 -0.248 -3.783 1.00 0.00 H new ATOM 0 HA ILE A 216 -16.399 -0.890 -2.350 1.00 0.00 H new ATOM 0 HB ILE A 216 -15.318 1.142 -1.774 1.00 0.00 H new ATOM 0 HG12 ILE A 216 -17.149 2.828 -1.985 1.00 0.00 H new ATOM 0 HG13 ILE A 216 -17.877 1.896 -3.278 1.00 0.00 H new ATOM 0 HG21 ILE A 216 -15.090 3.091 -3.289 1.00 0.00 H new ATOM 0 HG22 ILE A 216 -14.163 1.680 -3.852 1.00 0.00 H new ATOM 0 HG23 ILE A 216 -15.707 2.100 -4.632 1.00 0.00 H new ATOM 0 HD11 ILE A 216 -19.050 1.555 -1.185 1.00 0.00 H new ATOM 0 HD12 ILE A 216 -18.287 0.043 -1.731 1.00 0.00 H new ATOM 0 HD13 ILE A 216 -17.548 0.989 -0.417 1.00 0.00 H new ATOM 325 N ASN A 217 -16.714 -0.047 -5.565 1.00 0.00 N ATOM 326 CA ASN A 217 -17.660 -0.059 -6.706 1.00 0.00 C ATOM 327 C ASN A 217 -18.294 -1.457 -6.862 1.00 0.00 C ATOM 328 O ASN A 217 -19.528 -1.582 -6.992 1.00 0.00 O ATOM 329 CB ASN A 217 -16.962 0.401 -8.018 1.00 0.00 C ATOM 330 CG ASN A 217 -16.673 1.913 -8.089 1.00 0.00 C ATOM 331 OD1 ASN A 217 -16.446 2.570 -6.958 1.00 0.00 O flip ATOM 332 ND2 ASN A 217 -16.656 2.491 -9.172 1.00 0.00 N flip ATOM 0 H ASN A 217 -15.764 0.233 -5.808 1.00 0.00 H new ATOM 0 HA ASN A 217 -18.459 0.653 -6.500 1.00 0.00 H new ATOM 0 HB2 ASN A 217 -16.023 -0.141 -8.125 1.00 0.00 H new ATOM 0 HB3 ASN A 217 -17.589 0.123 -8.865 1.00 0.00 H new ATOM 0 HD21 ASN A 217 -16.833 1.970 -10.031 1.00 0.00 H new ATOM 0 HD22 ASN A 217 -16.465 3.492 -9.213 1.00 0.00 H new ATOM 339 N LYS A 218 -17.443 -2.498 -6.758 1.00 0.00 N ATOM 340 CA LYS A 218 -17.897 -3.898 -6.806 1.00 0.00 C ATOM 341 C LYS A 218 -18.706 -4.264 -5.532 1.00 0.00 C ATOM 342 O LYS A 218 -19.743 -4.920 -5.637 1.00 0.00 O ATOM 343 CB LYS A 218 -16.677 -4.853 -7.007 1.00 0.00 C ATOM 344 CG LYS A 218 -17.013 -6.334 -7.381 1.00 0.00 C ATOM 345 CD LYS A 218 -17.371 -7.245 -6.172 1.00 0.00 C ATOM 346 CE LYS A 218 -17.732 -8.676 -6.591 1.00 0.00 C ATOM 347 NZ LYS A 218 -18.025 -9.538 -5.425 1.00 0.00 N ATOM 0 H LYS A 218 -16.435 -2.392 -6.640 1.00 0.00 H new ATOM 0 HA LYS A 218 -18.566 -4.020 -7.658 1.00 0.00 H new ATOM 0 HB2 LYS A 218 -16.042 -4.438 -7.790 1.00 0.00 H new ATOM 0 HB3 LYS A 218 -16.090 -4.856 -6.089 1.00 0.00 H new ATOM 0 HG2 LYS A 218 -17.849 -6.337 -8.081 1.00 0.00 H new ATOM 0 HG3 LYS A 218 -16.159 -6.765 -7.903 1.00 0.00 H new ATOM 0 HD2 LYS A 218 -16.527 -7.275 -5.483 1.00 0.00 H new ATOM 0 HD3 LYS A 218 -18.209 -6.808 -5.629 1.00 0.00 H new ATOM 0 HE2 LYS A 218 -18.599 -8.653 -7.251 1.00 0.00 H new ATOM 0 HE3 LYS A 218 -16.908 -9.105 -7.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 218 -18.264 -10.496 -5.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 218 -17.190 -9.582 -4.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 218 -18.828 -9.143 -4.894 1.00 0.00 H new ATOM 361 N HIS A 219 -18.233 -3.822 -4.339 1.00 0.00 N ATOM 362 CA HIS A 219 -18.834 -4.238 -3.038 1.00 0.00 C ATOM 363 C HIS A 219 -20.265 -3.731 -2.923 1.00 0.00 C ATOM 364 O HIS A 219 -21.150 -4.504 -2.627 1.00 0.00 O ATOM 365 CB HIS A 219 -18.022 -3.742 -1.797 1.00 0.00 C ATOM 366 CG HIS A 219 -17.865 -4.770 -0.695 1.00 0.00 C ATOM 367 ND1 HIS A 219 -18.477 -4.671 0.561 1.00 0.00 N ATOM 368 CD2 HIS A 219 -17.056 -5.855 -0.704 1.00 0.00 C ATOM 369 CE1 HIS A 219 -17.976 -5.693 1.246 1.00 0.00 C ATOM 370 NE2 HIS A 219 -17.131 -6.431 0.524 1.00 0.00 N ATOM 0 H HIS A 219 -17.444 -3.183 -4.247 1.00 0.00 H new ATOM 0 HA HIS A 219 -18.813 -5.328 -3.035 1.00 0.00 H new ATOM 0 HB2 HIS A 219 -17.032 -3.429 -2.128 1.00 0.00 H new ATOM 0 HB3 HIS A 219 -18.514 -2.860 -1.386 1.00 0.00 H new ATOM 0 HD2 HIS A 219 -16.460 -6.200 -1.536 1.00 0.00 H new ATOM 0 HE1 HIS A 219 -18.226 -5.904 2.275 1.00 0.00 H new ATOM 0 HE2 HIS A 219 -16.636 -7.267 0.834 1.00 0.00 H new ATOM 378 N LEU A 220 -20.464 -2.422 -3.177 1.00 0.00 N ATOM 379 CA LEU A 220 -21.770 -1.765 -3.013 1.00 0.00 C ATOM 380 C LEU A 220 -22.754 -2.270 -4.083 1.00 0.00 C ATOM 381 O LEU A 220 -23.950 -2.359 -3.814 1.00 0.00 O ATOM 382 CB LEU A 220 -21.619 -0.199 -3.021 1.00 0.00 C ATOM 383 CG LEU A 220 -21.499 0.538 -4.415 1.00 0.00 C ATOM 384 CD1 LEU A 220 -22.889 0.896 -5.000 1.00 0.00 C ATOM 385 CD2 LEU A 220 -20.593 1.798 -4.335 1.00 0.00 C ATOM 0 H LEU A 220 -19.726 -1.796 -3.500 1.00 0.00 H new ATOM 0 HA LEU A 220 -22.183 -2.030 -2.040 1.00 0.00 H new ATOM 0 HB2 LEU A 220 -22.478 0.220 -2.497 1.00 0.00 H new ATOM 0 HB3 LEU A 220 -20.735 0.052 -2.435 1.00 0.00 H new ATOM 0 HG LEU A 220 -21.022 -0.167 -5.095 1.00 0.00 H new ATOM 0 HD11 LEU A 220 -22.762 1.401 -5.958 1.00 0.00 H new ATOM 0 HD12 LEU A 220 -23.469 -0.016 -5.145 1.00 0.00 H new ATOM 0 HD13 LEU A 220 -23.416 1.555 -4.310 1.00 0.00 H new ATOM 0 HD21 LEU A 220 -20.540 2.271 -5.316 1.00 0.00 H new ATOM 0 HD22 LEU A 220 -21.011 2.501 -3.615 1.00 0.00 H new ATOM 0 HD23 LEU A 220 -19.592 1.507 -4.019 1.00 0.00 H new ATOM 397 N ASP A 221 -22.225 -2.594 -5.289 1.00 0.00 N ATOM 398 CA ASP A 221 -23.008 -3.182 -6.396 1.00 0.00 C ATOM 399 C ASP A 221 -23.570 -4.555 -5.977 1.00 0.00 C ATOM 400 O ASP A 221 -24.787 -4.782 -6.002 1.00 0.00 O ATOM 401 CB ASP A 221 -22.107 -3.332 -7.651 1.00 0.00 C ATOM 402 CG ASP A 221 -22.847 -3.891 -8.879 1.00 0.00 C ATOM 403 OD1 ASP A 221 -23.479 -3.105 -9.613 1.00 0.00 O ATOM 404 OD2 ASP A 221 -22.810 -5.122 -9.110 1.00 0.00 O ATOM 0 H ASP A 221 -21.241 -2.453 -5.518 1.00 0.00 H new ATOM 0 HA ASP A 221 -23.843 -2.522 -6.634 1.00 0.00 H new ATOM 0 HB2 ASP A 221 -21.685 -2.359 -7.903 1.00 0.00 H new ATOM 0 HB3 ASP A 221 -21.271 -3.989 -7.411 1.00 0.00 H new ATOM 409 N SER A 222 -22.650 -5.437 -5.554 1.00 0.00 N ATOM 410 CA SER A 222 -22.956 -6.797 -5.096 1.00 0.00 C ATOM 411 C SER A 222 -23.802 -6.760 -3.805 1.00 0.00 C ATOM 412 O SER A 222 -24.664 -7.594 -3.617 1.00 0.00 O ATOM 413 CB SER A 222 -21.639 -7.581 -4.866 1.00 0.00 C ATOM 414 OG SER A 222 -21.875 -8.913 -4.420 1.00 0.00 O ATOM 0 H SER A 222 -21.654 -5.218 -5.521 1.00 0.00 H new ATOM 0 HA SER A 222 -23.539 -7.305 -5.864 1.00 0.00 H new ATOM 0 HB2 SER A 222 -21.067 -7.607 -5.794 1.00 0.00 H new ATOM 0 HB3 SER A 222 -21.030 -7.056 -4.130 1.00 0.00 H new ATOM 0 HG SER A 222 -21.018 -9.371 -4.289 1.00 0.00 H new ATOM 420 N CYS A 223 -23.568 -5.744 -2.961 1.00 0.00 N ATOM 421 CA CYS A 223 -24.256 -5.573 -1.663 1.00 0.00 C ATOM 422 C CYS A 223 -25.713 -5.106 -1.858 1.00 0.00 C ATOM 423 O CYS A 223 -26.611 -5.507 -1.106 1.00 0.00 O ATOM 424 CB CYS A 223 -23.472 -4.587 -0.764 1.00 0.00 C ATOM 425 SG CYS A 223 -22.010 -5.313 0.050 1.00 0.00 S ATOM 0 H CYS A 223 -22.890 -5.008 -3.158 1.00 0.00 H new ATOM 0 HA CYS A 223 -24.288 -6.542 -1.165 1.00 0.00 H new ATOM 0 HB2 CYS A 223 -23.153 -3.738 -1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 223 -24.144 -4.199 0.001 1.00 0.00 H new ATOM 0 HG CYS A 223 -21.040 -5.414 -0.810 1.00 0.00 H new ATOM 430 N LEU A 224 -25.921 -4.256 -2.879 1.00 0.00 N ATOM 431 CA LEU A 224 -27.258 -3.769 -3.287 1.00 0.00 C ATOM 432 C LEU A 224 -28.032 -4.943 -3.937 1.00 0.00 C ATOM 433 O LEU A 224 -29.244 -5.070 -3.767 1.00 0.00 O ATOM 434 CB LEU A 224 -27.088 -2.549 -4.271 1.00 0.00 C ATOM 435 CG LEU A 224 -28.333 -1.622 -4.566 1.00 0.00 C ATOM 436 CD1 LEU A 224 -29.378 -2.278 -5.493 1.00 0.00 C ATOM 437 CD2 LEU A 224 -28.979 -1.118 -3.256 1.00 0.00 C ATOM 0 H LEU A 224 -25.163 -3.883 -3.451 1.00 0.00 H new ATOM 0 HA LEU A 224 -27.830 -3.419 -2.428 1.00 0.00 H new ATOM 0 HB2 LEU A 224 -26.293 -1.916 -3.876 1.00 0.00 H new ATOM 0 HB3 LEU A 224 -26.738 -2.943 -5.225 1.00 0.00 H new ATOM 0 HG LEU A 224 -27.947 -0.761 -5.111 1.00 0.00 H new ATOM 0 HD11 LEU A 224 -30.206 -1.588 -5.654 1.00 0.00 H new ATOM 0 HD12 LEU A 224 -28.915 -2.519 -6.450 1.00 0.00 H new ATOM 0 HD13 LEU A 224 -29.752 -3.191 -5.031 1.00 0.00 H new ATOM 0 HD21 LEU A 224 -29.833 -0.483 -3.492 1.00 0.00 H new ATOM 0 HD22 LEU A 224 -29.313 -1.970 -2.664 1.00 0.00 H new ATOM 0 HD23 LEU A 224 -28.247 -0.545 -2.686 1.00 0.00 H new