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 162:sc= 0.396 USER MOD Set 1.2: A 207 CYS SG : rot -61:sc= -1.39! USER MOD Set 1.3: A 219 HIS : no HD1:sc= -0.153 K(o=-1.2,f=-1.7) USER MOD Set 1.4: A 223 CYS SG : rot 85:sc= -0.0107 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= -0.0729 K(o=-0.073,f=-0.86) USER MOD Single : A 214 SER OG : rot 180:sc= 0.0282 USER MOD Single : A 215 HIS :FLIP no HD1:sc= 0 F(o=-0.77,f=0) USER MOD Single : A 217 ASN : amide:sc= -0.0934 K(o=-0.093,f=-1) USER MOD Single : A 218 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0261) USER MOD Single : A 222 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 78 N THR A 200 -8.613 6.568 -4.123 1.00 0.00 N ATOM 79 CA THR A 200 -9.573 7.091 -3.156 1.00 0.00 C ATOM 80 C THR A 200 -10.456 5.972 -2.576 1.00 0.00 C ATOM 81 O THR A 200 -11.086 5.222 -3.326 1.00 0.00 O ATOM 82 CB THR A 200 -10.422 8.196 -3.853 1.00 0.00 C ATOM 83 OG1 THR A 200 -9.636 9.389 -3.997 1.00 0.00 O ATOM 84 CG2 THR A 200 -11.736 8.526 -3.128 1.00 0.00 C ATOM 0 HA THR A 200 -9.041 7.525 -2.310 1.00 0.00 H new ATOM 0 HB THR A 200 -10.704 7.796 -4.827 1.00 0.00 H new ATOM 0 HG1 THR A 200 -10.171 10.082 -4.437 1.00 0.00 H new ATOM 0 HG21 THR A 200 -12.268 9.304 -3.676 1.00 0.00 H new ATOM 0 HG22 THR A 200 -12.356 7.631 -3.073 1.00 0.00 H new ATOM 0 HG23 THR A 200 -11.517 8.878 -2.120 1.00 0.00 H new ATOM 92 N LYS A 201 -10.459 5.850 -1.240 1.00 0.00 N ATOM 93 CA LYS A 201 -11.291 4.879 -0.518 1.00 0.00 C ATOM 94 C LYS A 201 -12.565 5.558 -0.012 1.00 0.00 C ATOM 95 O LYS A 201 -12.519 6.717 0.402 1.00 0.00 O ATOM 96 CB LYS A 201 -10.508 4.272 0.676 1.00 0.00 C ATOM 97 CG LYS A 201 -9.214 3.536 0.281 1.00 0.00 C ATOM 98 CD LYS A 201 -8.524 2.852 1.480 1.00 0.00 C ATOM 99 CE LYS A 201 -7.365 1.945 1.033 1.00 0.00 C ATOM 100 NZ LYS A 201 -6.700 1.258 2.176 1.00 0.00 N ATOM 0 H LYS A 201 -9.881 6.426 -0.628 1.00 0.00 H new ATOM 0 HA LYS A 201 -11.560 4.075 -1.203 1.00 0.00 H new ATOM 0 HB2 LYS A 201 -10.258 5.071 1.374 1.00 0.00 H new ATOM 0 HB3 LYS A 201 -11.159 3.577 1.206 1.00 0.00 H new ATOM 0 HG2 LYS A 201 -9.445 2.786 -0.476 1.00 0.00 H new ATOM 0 HG3 LYS A 201 -8.523 4.245 -0.174 1.00 0.00 H new ATOM 0 HD2 LYS A 201 -8.147 3.612 2.164 1.00 0.00 H new ATOM 0 HD3 LYS A 201 -9.256 2.261 2.031 1.00 0.00 H new ATOM 0 HE2 LYS A 201 -7.742 1.198 0.335 1.00 0.00 H new ATOM 0 HE3 LYS A 201 -6.629 2.542 0.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 201 -5.927 0.660 1.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 201 -6.315 1.968 2.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 201 -7.393 0.666 2.676 1.00 0.00 H new ATOM 114 N VAL A 202 -13.699 4.832 -0.047 1.00 0.00 N ATOM 115 CA VAL A 202 -14.997 5.318 0.489 1.00 0.00 C ATOM 116 C VAL A 202 -15.770 4.151 1.136 1.00 0.00 C ATOM 117 O VAL A 202 -15.489 2.970 0.860 1.00 0.00 O ATOM 118 CB VAL A 202 -15.908 6.042 -0.598 1.00 0.00 C ATOM 119 CG1 VAL A 202 -15.335 7.421 -1.022 1.00 0.00 C ATOM 120 CG2 VAL A 202 -16.136 5.145 -1.836 1.00 0.00 C ATOM 0 H VAL A 202 -13.747 3.894 -0.445 1.00 0.00 H new ATOM 0 HA VAL A 202 -14.757 6.073 1.238 1.00 0.00 H new ATOM 0 HB VAL A 202 -16.872 6.220 -0.122 1.00 0.00 H new ATOM 0 HG11 VAL A 202 -15.991 7.875 -1.764 1.00 0.00 H new ATOM 0 HG12 VAL A 202 -15.269 8.071 -0.150 1.00 0.00 H new ATOM 0 HG13 VAL A 202 -14.342 7.286 -1.450 1.00 0.00 H new ATOM 0 HG21 VAL A 202 -16.762 5.672 -2.557 1.00 0.00 H new ATOM 0 HG22 VAL A 202 -15.176 4.907 -2.295 1.00 0.00 H new ATOM 0 HG23 VAL A 202 -16.631 4.223 -1.531 1.00 0.00 H new ATOM 130 N ASP A 203 -16.734 4.506 2.004 1.00 0.00 N ATOM 131 CA ASP A 203 -17.560 3.547 2.774 1.00 0.00 C ATOM 132 C ASP A 203 -18.702 2.992 1.905 1.00 0.00 C ATOM 133 O ASP A 203 -19.219 3.686 1.021 1.00 0.00 O ATOM 134 CB ASP A 203 -18.134 4.205 4.064 1.00 0.00 C ATOM 135 CG ASP A 203 -19.100 5.373 3.777 1.00 0.00 C ATOM 136 OD1 ASP A 203 -18.619 6.497 3.524 1.00 0.00 O ATOM 137 OD2 ASP A 203 -20.339 5.175 3.806 1.00 0.00 O ATOM 0 H ASP A 203 -16.968 5.480 2.196 1.00 0.00 H new ATOM 0 HA ASP A 203 -16.915 2.721 3.073 1.00 0.00 H new ATOM 0 HB2 ASP A 203 -18.655 3.447 4.649 1.00 0.00 H new ATOM 0 HB3 ASP A 203 -17.308 4.568 4.676 1.00 0.00 H new ATOM 142 N CYS A 204 -19.061 1.733 2.169 1.00 0.00 N ATOM 143 CA CYS A 204 -20.100 0.998 1.433 1.00 0.00 C ATOM 144 C CYS A 204 -21.485 1.373 1.989 1.00 0.00 C ATOM 145 O CYS A 204 -21.805 0.990 3.106 1.00 0.00 O ATOM 146 CB CYS A 204 -19.811 -0.518 1.556 1.00 0.00 C ATOM 147 SG CYS A 204 -20.593 -1.624 0.326 1.00 0.00 S ATOM 0 H CYS A 204 -18.632 1.183 2.913 1.00 0.00 H new ATOM 0 HA CYS A 204 -20.093 1.263 0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 204 -18.732 -0.661 1.500 1.00 0.00 H new ATOM 0 HB3 CYS A 204 -20.125 -0.842 2.548 1.00 0.00 H new ATOM 0 HG CYS A 204 -19.980 -2.770 0.322 1.00 0.00 H new ATOM 152 N PRO A 205 -22.337 2.119 1.212 1.00 0.00 N ATOM 153 CA PRO A 205 -23.644 2.664 1.707 1.00 0.00 C ATOM 154 C PRO A 205 -24.610 1.563 2.202 1.00 0.00 C ATOM 155 O PRO A 205 -25.523 1.832 2.994 1.00 0.00 O ATOM 156 CB PRO A 205 -24.215 3.404 0.460 1.00 0.00 C ATOM 157 CG PRO A 205 -23.509 2.788 -0.707 1.00 0.00 C ATOM 158 CD PRO A 205 -22.115 2.486 -0.212 1.00 0.00 C ATOM 0 HA PRO A 205 -23.515 3.309 2.576 1.00 0.00 H new ATOM 0 HB2 PRO A 205 -25.294 3.274 0.383 1.00 0.00 H new ATOM 0 HB3 PRO A 205 -24.026 4.476 0.515 1.00 0.00 H new ATOM 0 HG2 PRO A 205 -24.014 1.881 -1.039 1.00 0.00 H new ATOM 0 HG3 PRO A 205 -23.486 3.469 -1.558 1.00 0.00 H new ATOM 0 HD2 PRO A 205 -21.656 1.671 -0.772 1.00 0.00 H new ATOM 0 HD3 PRO A 205 -21.457 3.349 -0.308 1.00 0.00 H new ATOM 166 N VAL A 206 -24.390 0.331 1.715 1.00 0.00 N ATOM 167 CA VAL A 206 -25.229 -0.825 2.043 1.00 0.00 C ATOM 168 C VAL A 206 -24.766 -1.520 3.357 1.00 0.00 C ATOM 169 O VAL A 206 -25.597 -1.850 4.199 1.00 0.00 O ATOM 170 CB VAL A 206 -25.246 -1.862 0.863 1.00 0.00 C ATOM 171 CG1 VAL A 206 -26.382 -2.901 1.052 1.00 0.00 C ATOM 172 CG2 VAL A 206 -25.349 -1.167 -0.528 1.00 0.00 C ATOM 0 H VAL A 206 -23.622 0.112 1.081 1.00 0.00 H new ATOM 0 HA VAL A 206 -26.241 -0.451 2.197 1.00 0.00 H new ATOM 0 HB VAL A 206 -24.293 -2.390 0.887 1.00 0.00 H new ATOM 0 HG11 VAL A 206 -26.371 -3.607 0.222 1.00 0.00 H new ATOM 0 HG12 VAL A 206 -26.231 -3.439 1.988 1.00 0.00 H new ATOM 0 HG13 VAL A 206 -27.343 -2.388 1.080 1.00 0.00 H new ATOM 0 HG21 VAL A 206 -25.357 -1.923 -1.313 1.00 0.00 H new ATOM 0 HG22 VAL A 206 -26.269 -0.584 -0.576 1.00 0.00 H new ATOM 0 HG23 VAL A 206 -24.493 -0.507 -0.669 1.00 0.00 H new ATOM 182 N CYS A 207 -23.432 -1.744 3.529 1.00 0.00 N ATOM 183 CA CYS A 207 -22.909 -2.556 4.676 1.00 0.00 C ATOM 184 C CYS A 207 -21.972 -1.746 5.604 1.00 0.00 C ATOM 185 O CYS A 207 -21.944 -1.993 6.812 1.00 0.00 O ATOM 186 CB CYS A 207 -22.236 -3.872 4.179 1.00 0.00 C ATOM 187 SG CYS A 207 -20.596 -3.711 3.387 1.00 0.00 S ATOM 0 H CYS A 207 -22.710 -1.384 2.905 1.00 0.00 H new ATOM 0 HA CYS A 207 -23.771 -2.833 5.282 1.00 0.00 H new ATOM 0 HB2 CYS A 207 -22.137 -4.546 5.030 1.00 0.00 H new ATOM 0 HB3 CYS A 207 -22.910 -4.351 3.469 1.00 0.00 H new ATOM 0 HG CYS A 207 -20.697 -2.966 2.327 1.00 0.00 H new ATOM 192 N GLY A 208 -21.198 -0.793 5.049 1.00 0.00 N ATOM 193 CA GLY A 208 -20.465 0.205 5.863 1.00 0.00 C ATOM 194 C GLY A 208 -18.950 0.203 5.687 1.00 0.00 C ATOM 195 O GLY A 208 -18.289 1.178 6.066 1.00 0.00 O ATOM 0 H GLY A 208 -21.062 -0.691 4.043 1.00 0.00 H new ATOM 0 HA2 GLY A 208 -20.842 1.198 5.617 1.00 0.00 H new ATOM 0 HA3 GLY A 208 -20.692 0.030 6.914 1.00 0.00 H new ATOM 199 N VAL A 209 -18.398 -0.881 5.123 1.00 0.00 N ATOM 200 CA VAL A 209 -16.931 -1.083 5.031 1.00 0.00 C ATOM 201 C VAL A 209 -16.242 -0.068 4.083 1.00 0.00 C ATOM 202 O VAL A 209 -16.744 0.215 2.986 1.00 0.00 O ATOM 203 CB VAL A 209 -16.579 -2.561 4.602 1.00 0.00 C ATOM 204 CG1 VAL A 209 -17.065 -3.575 5.667 1.00 0.00 C ATOM 205 CG2 VAL A 209 -17.168 -2.906 3.214 1.00 0.00 C ATOM 0 H VAL A 209 -18.944 -1.641 4.718 1.00 0.00 H new ATOM 0 HA VAL A 209 -16.539 -0.906 6.033 1.00 0.00 H new ATOM 0 HB VAL A 209 -15.494 -2.630 4.529 1.00 0.00 H new ATOM 0 HG11 VAL A 209 -16.811 -4.586 5.349 1.00 0.00 H new ATOM 0 HG12 VAL A 209 -16.581 -3.362 6.620 1.00 0.00 H new ATOM 0 HG13 VAL A 209 -18.146 -3.492 5.782 1.00 0.00 H new ATOM 0 HG21 VAL A 209 -16.905 -3.931 2.952 1.00 0.00 H new ATOM 0 HG22 VAL A 209 -18.253 -2.806 3.244 1.00 0.00 H new ATOM 0 HG23 VAL A 209 -16.761 -2.225 2.467 1.00 0.00 H new ATOM 215 N ASN A 210 -15.103 0.487 4.542 1.00 0.00 N ATOM 216 CA ASN A 210 -14.289 1.441 3.768 1.00 0.00 C ATOM 217 C ASN A 210 -13.254 0.677 2.931 1.00 0.00 C ATOM 218 O ASN A 210 -12.523 -0.169 3.462 1.00 0.00 O ATOM 219 CB ASN A 210 -13.581 2.443 4.704 1.00 0.00 C ATOM 220 CG ASN A 210 -12.809 3.524 3.939 1.00 0.00 C ATOM 221 OD1 ASN A 210 -11.626 3.363 3.636 1.00 0.00 O ATOM 222 ND2 ASN A 210 -13.474 4.625 3.613 1.00 0.00 N ATOM 0 H ASN A 210 -14.721 0.284 5.466 1.00 0.00 H new ATOM 0 HA ASN A 210 -14.947 2.002 3.104 1.00 0.00 H new ATOM 0 HB2 ASN A 210 -14.321 2.918 5.348 1.00 0.00 H new ATOM 0 HB3 ASN A 210 -12.893 1.903 5.354 1.00 0.00 H new ATOM 0 HD21 ASN A 210 -13.006 5.369 3.096 1.00 0.00 H new ATOM 0 HD22 ASN A 210 -14.453 4.727 3.879 1.00 0.00 H new ATOM 229 N ILE A 211 -13.201 0.980 1.622 1.00 0.00 N ATOM 230 CA ILE A 211 -12.384 0.231 0.640 1.00 0.00 C ATOM 231 C ILE A 211 -12.071 1.113 -0.587 1.00 0.00 C ATOM 232 O ILE A 211 -12.836 2.032 -0.881 1.00 0.00 O ATOM 233 CB ILE A 211 -13.093 -1.116 0.182 1.00 0.00 C ATOM 234 CG1 ILE A 211 -14.640 -1.038 0.362 1.00 0.00 C ATOM 235 CG2 ILE A 211 -12.492 -2.353 0.898 1.00 0.00 C ATOM 236 CD1 ILE A 211 -15.383 -2.305 0.051 1.00 0.00 C ATOM 0 H ILE A 211 -13.724 1.753 1.210 1.00 0.00 H new ATOM 0 HA ILE A 211 -11.450 -0.039 1.133 1.00 0.00 H new ATOM 0 HB ILE A 211 -12.898 -1.239 -0.883 1.00 0.00 H new ATOM 0 HG12 ILE A 211 -14.856 -0.752 1.391 1.00 0.00 H new ATOM 0 HG13 ILE A 211 -15.025 -0.243 -0.277 1.00 0.00 H new ATOM 0 HG21 ILE A 211 -13.003 -3.254 0.558 1.00 0.00 H new ATOM 0 HG22 ILE A 211 -11.430 -2.428 0.664 1.00 0.00 H new ATOM 0 HG23 ILE A 211 -12.620 -2.248 1.975 1.00 0.00 H new ATOM 0 HD11 ILE A 211 -16.450 -2.148 0.207 1.00 0.00 H new ATOM 0 HD12 ILE A 211 -15.205 -2.586 -0.987 1.00 0.00 H new ATOM 0 HD13 ILE A 211 -15.034 -3.102 0.707 1.00 0.00 H new ATOM 248 N PRO A 212 -10.936 0.834 -1.330 1.00 0.00 N ATOM 249 CA PRO A 212 -10.523 1.628 -2.522 1.00 0.00 C ATOM 250 C PRO A 212 -11.574 1.630 -3.642 1.00 0.00 C ATOM 251 O PRO A 212 -12.366 0.693 -3.736 1.00 0.00 O ATOM 252 CB PRO A 212 -9.201 0.946 -2.980 1.00 0.00 C ATOM 253 CG PRO A 212 -9.265 -0.430 -2.392 1.00 0.00 C ATOM 254 CD PRO A 212 -9.950 -0.254 -1.059 1.00 0.00 C ATOM 0 HA PRO A 212 -10.401 2.683 -2.278 1.00 0.00 H new ATOM 0 HB2 PRO A 212 -9.129 0.910 -4.067 1.00 0.00 H new ATOM 0 HB3 PRO A 212 -8.328 1.491 -2.621 1.00 0.00 H new ATOM 0 HG2 PRO A 212 -9.824 -1.109 -3.036 1.00 0.00 H new ATOM 0 HG3 PRO A 212 -8.268 -0.854 -2.271 1.00 0.00 H new ATOM 0 HD2 PRO A 212 -10.440 -1.171 -0.733 1.00 0.00 H new ATOM 0 HD3 PRO A 212 -9.245 0.026 -0.276 1.00 0.00 H new ATOM 262 N GLU A 213 -11.506 2.668 -4.497 1.00 0.00 N ATOM 263 CA GLU A 213 -12.514 2.986 -5.536 1.00 0.00 C ATOM 264 C GLU A 213 -12.925 1.771 -6.403 1.00 0.00 C ATOM 265 O GLU A 213 -14.097 1.629 -6.758 1.00 0.00 O ATOM 266 CB GLU A 213 -12.008 4.165 -6.396 1.00 0.00 C ATOM 267 CG GLU A 213 -10.634 3.942 -7.054 1.00 0.00 C ATOM 268 CD GLU A 213 -10.091 5.199 -7.745 1.00 0.00 C ATOM 269 OE1 GLU A 213 -9.678 6.136 -7.031 1.00 0.00 O ATOM 270 OE2 GLU A 213 -10.071 5.256 -8.995 1.00 0.00 O ATOM 0 H GLU A 213 -10.729 3.329 -4.487 1.00 0.00 H new ATOM 0 HA GLU A 213 -13.430 3.277 -5.023 1.00 0.00 H new ATOM 0 HB2 GLU A 213 -12.741 4.367 -7.177 1.00 0.00 H new ATOM 0 HB3 GLU A 213 -11.955 5.056 -5.770 1.00 0.00 H new ATOM 0 HG2 GLU A 213 -9.923 3.615 -6.296 1.00 0.00 H new ATOM 0 HG3 GLU A 213 -10.713 3.137 -7.785 1.00 0.00 H new ATOM 277 N SER A 214 -11.968 0.881 -6.674 1.00 0.00 N ATOM 278 CA SER A 214 -12.204 -0.349 -7.451 1.00 0.00 C ATOM 279 C SER A 214 -13.053 -1.376 -6.655 1.00 0.00 C ATOM 280 O SER A 214 -14.122 -1.829 -7.124 1.00 0.00 O ATOM 281 CB SER A 214 -10.828 -0.939 -7.830 1.00 0.00 C ATOM 282 OG SER A 214 -9.971 -0.992 -6.697 1.00 0.00 O ATOM 0 H SER A 214 -11.003 0.989 -6.362 1.00 0.00 H new ATOM 0 HA SER A 214 -12.774 -0.112 -8.349 1.00 0.00 H new ATOM 0 HB2 SER A 214 -10.957 -1.940 -8.241 1.00 0.00 H new ATOM 0 HB3 SER A 214 -10.369 -0.331 -8.610 1.00 0.00 H new ATOM 0 HG SER A 214 -9.106 -1.370 -6.959 1.00 0.00 H new ATOM 288 N HIS A 215 -12.602 -1.676 -5.419 1.00 0.00 N ATOM 289 CA HIS A 215 -13.195 -2.736 -4.589 1.00 0.00 C ATOM 290 C HIS A 215 -14.547 -2.282 -4.001 1.00 0.00 C ATOM 291 O HIS A 215 -15.404 -3.113 -3.697 1.00 0.00 O ATOM 292 CB HIS A 215 -12.194 -3.144 -3.465 1.00 0.00 C ATOM 293 CG HIS A 215 -12.511 -4.450 -2.762 1.00 0.00 C ATOM 294 ND1 HIS A 215 -13.315 -4.730 -1.711 1.00 0.00 N flip ATOM 295 CD2 HIS A 215 -11.941 -5.658 -3.120 1.00 0.00 C flip ATOM 296 CE1 HIS A 215 -13.211 -6.070 -1.455 1.00 0.00 C flip ATOM 297 NE2 HIS A 215 -12.382 -6.609 -2.323 1.00 0.00 N flip ATOM 0 H HIS A 215 -11.822 -1.192 -4.974 1.00 0.00 H new ATOM 0 HA HIS A 215 -13.390 -3.609 -5.212 1.00 0.00 H new ATOM 0 HB2 HIS A 215 -11.196 -3.215 -3.897 1.00 0.00 H new ATOM 0 HB3 HIS A 215 -12.163 -2.348 -2.721 1.00 0.00 H new ATOM 0 HD2 HIS A 215 -11.241 -5.800 -3.930 1.00 0.00 H new ATOM 0 HE1 HIS A 215 -13.726 -6.600 -0.667 1.00 0.00 H new ATOM 0 HE2 HIS A 215 -12.125 -7.595 -2.370 1.00 0.00 H new ATOM 306 N ILE A 216 -14.735 -0.950 -3.844 1.00 0.00 N ATOM 307 CA ILE A 216 -15.983 -0.386 -3.299 1.00 0.00 C ATOM 308 C ILE A 216 -17.093 -0.360 -4.358 1.00 0.00 C ATOM 309 O ILE A 216 -18.247 -0.669 -4.029 1.00 0.00 O ATOM 310 CB ILE A 216 -15.785 1.043 -2.665 1.00 0.00 C ATOM 311 CG1 ILE A 216 -17.095 1.547 -1.985 1.00 0.00 C ATOM 312 CG2 ILE A 216 -15.307 2.072 -3.697 1.00 0.00 C ATOM 313 CD1 ILE A 216 -17.661 0.617 -0.956 1.00 0.00 C ATOM 0 H ILE A 216 -14.035 -0.250 -4.089 1.00 0.00 H new ATOM 0 HA ILE A 216 -16.289 -1.051 -2.491 1.00 0.00 H new ATOM 0 HB ILE A 216 -15.009 0.939 -1.907 1.00 0.00 H new ATOM 0 HG12 ILE A 216 -16.897 2.511 -1.515 1.00 0.00 H new ATOM 0 HG13 ILE A 216 -17.847 1.716 -2.756 1.00 0.00 H new ATOM 0 HG21 ILE A 216 -15.185 3.042 -3.214 1.00 0.00 H new ATOM 0 HG22 ILE A 216 -14.353 1.752 -4.115 1.00 0.00 H new ATOM 0 HG23 ILE A 216 -16.044 2.155 -4.496 1.00 0.00 H new ATOM 0 HD11 ILE A 216 -18.570 1.048 -0.536 1.00 0.00 H new ATOM 0 HD12 ILE A 216 -17.895 -0.341 -1.421 1.00 0.00 H new ATOM 0 HD13 ILE A 216 -16.931 0.466 -0.161 1.00 0.00 H new ATOM 325 N ASN A 217 -16.749 -0.021 -5.622 1.00 0.00 N ATOM 326 CA ASN A 217 -17.726 -0.064 -6.734 1.00 0.00 C ATOM 327 C ASN A 217 -18.318 -1.478 -6.856 1.00 0.00 C ATOM 328 O ASN A 217 -19.541 -1.642 -6.991 1.00 0.00 O ATOM 329 CB ASN A 217 -17.092 0.386 -8.084 1.00 0.00 C ATOM 330 CG ASN A 217 -16.830 1.898 -8.155 1.00 0.00 C ATOM 331 OD1 ASN A 217 -17.526 2.695 -7.531 1.00 0.00 O ATOM 332 ND2 ASN A 217 -15.835 2.301 -8.935 1.00 0.00 N ATOM 0 H ASN A 217 -15.814 0.282 -5.895 1.00 0.00 H new ATOM 0 HA ASN A 217 -18.525 0.641 -6.505 1.00 0.00 H new ATOM 0 HB2 ASN A 217 -16.152 -0.146 -8.232 1.00 0.00 H new ATOM 0 HB3 ASN A 217 -17.753 0.099 -8.902 1.00 0.00 H new ATOM 0 HD21 ASN A 217 -15.631 3.296 -9.028 1.00 0.00 H new ATOM 0 HD22 ASN A 217 -15.274 1.616 -9.441 1.00 0.00 H new ATOM 339 N LYS A 218 -17.427 -2.488 -6.746 1.00 0.00 N ATOM 340 CA LYS A 218 -17.818 -3.904 -6.751 1.00 0.00 C ATOM 341 C LYS A 218 -18.651 -4.246 -5.486 1.00 0.00 C ATOM 342 O LYS A 218 -19.683 -4.897 -5.605 1.00 0.00 O ATOM 343 CB LYS A 218 -16.539 -4.797 -6.870 1.00 0.00 C ATOM 344 CG LYS A 218 -16.755 -6.272 -7.335 1.00 0.00 C ATOM 345 CD LYS A 218 -17.448 -7.194 -6.292 1.00 0.00 C ATOM 346 CE LYS A 218 -17.610 -8.643 -6.779 1.00 0.00 C ATOM 347 NZ LYS A 218 -16.299 -9.327 -6.972 1.00 0.00 N ATOM 0 H LYS A 218 -16.422 -2.339 -6.652 1.00 0.00 H new ATOM 0 HA LYS A 218 -18.454 -4.105 -7.613 1.00 0.00 H new ATOM 0 HB2 LYS A 218 -15.853 -4.317 -7.568 1.00 0.00 H new ATOM 0 HB3 LYS A 218 -16.045 -4.815 -5.899 1.00 0.00 H new ATOM 0 HG2 LYS A 218 -17.353 -6.266 -8.247 1.00 0.00 H new ATOM 0 HG3 LYS A 218 -15.787 -6.702 -7.591 1.00 0.00 H new ATOM 0 HD2 LYS A 218 -16.867 -7.190 -5.370 1.00 0.00 H new ATOM 0 HD3 LYS A 218 -18.430 -6.786 -6.052 1.00 0.00 H new ATOM 0 HE2 LYS A 218 -18.206 -9.202 -6.057 1.00 0.00 H new ATOM 0 HE3 LYS A 218 -18.161 -8.648 -7.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 218 -16.460 -10.328 -7.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 218 -15.781 -8.872 -7.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 218 -15.740 -9.258 -6.098 1.00 0.00 H new ATOM 361 N HIS A 219 -18.204 -3.785 -4.290 1.00 0.00 N ATOM 362 CA HIS A 219 -18.831 -4.182 -2.994 1.00 0.00 C ATOM 363 C HIS A 219 -20.263 -3.677 -2.897 1.00 0.00 C ATOM 364 O HIS A 219 -21.162 -4.455 -2.625 1.00 0.00 O ATOM 365 CB HIS A 219 -18.022 -3.680 -1.753 1.00 0.00 C ATOM 366 CG HIS A 219 -17.875 -4.717 -0.640 1.00 0.00 C ATOM 367 ND1 HIS A 219 -18.568 -4.689 0.580 1.00 0.00 N ATOM 368 CD2 HIS A 219 -17.007 -5.762 -0.618 1.00 0.00 C ATOM 369 CE1 HIS A 219 -18.072 -5.714 1.264 1.00 0.00 C ATOM 370 NE2 HIS A 219 -17.139 -6.381 0.583 1.00 0.00 N ATOM 0 H HIS A 219 -17.418 -3.143 -4.192 1.00 0.00 H new ATOM 0 HA HIS A 219 -18.826 -5.272 -2.981 1.00 0.00 H new ATOM 0 HB2 HIS A 219 -17.029 -3.372 -2.081 1.00 0.00 H new ATOM 0 HB3 HIS A 219 -18.512 -2.795 -1.347 1.00 0.00 H new ATOM 0 HD2 HIS A 219 -16.334 -6.048 -1.412 1.00 0.00 H new ATOM 0 HE1 HIS A 219 -18.389 -5.978 2.262 1.00 0.00 H new ATOM 0 HE2 HIS A 219 -16.623 -7.200 0.904 1.00 0.00 H new ATOM 378 N LEU A 220 -20.452 -2.364 -3.114 1.00 0.00 N ATOM 379 CA LEU A 220 -21.767 -1.715 -2.967 1.00 0.00 C ATOM 380 C LEU A 220 -22.740 -2.222 -4.042 1.00 0.00 C ATOM 381 O LEU A 220 -23.942 -2.285 -3.792 1.00 0.00 O ATOM 382 CB LEU A 220 -21.620 -0.156 -2.968 1.00 0.00 C ATOM 383 CG LEU A 220 -21.415 0.587 -4.348 1.00 0.00 C ATOM 384 CD1 LEU A 220 -22.765 0.962 -5.003 1.00 0.00 C ATOM 385 CD2 LEU A 220 -20.505 1.834 -4.201 1.00 0.00 C ATOM 0 H LEU A 220 -19.706 -1.728 -3.394 1.00 0.00 H new ATOM 0 HA LEU A 220 -22.193 -1.987 -2.001 1.00 0.00 H new ATOM 0 HB2 LEU A 220 -22.511 0.260 -2.498 1.00 0.00 H new ATOM 0 HB3 LEU A 220 -20.775 0.097 -2.328 1.00 0.00 H new ATOM 0 HG LEU A 220 -20.909 -0.115 -5.011 1.00 0.00 H new ATOM 0 HD11 LEU A 220 -22.581 1.471 -5.949 1.00 0.00 H new ATOM 0 HD12 LEU A 220 -23.345 0.057 -5.184 1.00 0.00 H new ATOM 0 HD13 LEU A 220 -23.321 1.623 -4.338 1.00 0.00 H new ATOM 0 HD21 LEU A 220 -20.389 2.316 -5.172 1.00 0.00 H new ATOM 0 HD22 LEU A 220 -20.958 2.534 -3.500 1.00 0.00 H new ATOM 0 HD23 LEU A 220 -19.527 1.529 -3.828 1.00 0.00 H new ATOM 397 N ASP A 221 -22.193 -2.590 -5.222 1.00 0.00 N ATOM 398 CA ASP A 221 -22.964 -3.219 -6.311 1.00 0.00 C ATOM 399 C ASP A 221 -23.482 -4.603 -5.864 1.00 0.00 C ATOM 400 O ASP A 221 -24.684 -4.872 -5.876 1.00 0.00 O ATOM 401 CB ASP A 221 -22.073 -3.373 -7.568 1.00 0.00 C ATOM 402 CG ASP A 221 -22.843 -3.902 -8.790 1.00 0.00 C ATOM 403 OD1 ASP A 221 -23.772 -3.212 -9.260 1.00 0.00 O ATOM 404 OD2 ASP A 221 -22.543 -5.016 -9.274 1.00 0.00 O ATOM 0 H ASP A 221 -21.206 -2.458 -5.443 1.00 0.00 H new ATOM 0 HA ASP A 221 -23.816 -2.583 -6.552 1.00 0.00 H new ATOM 0 HB2 ASP A 221 -21.631 -2.407 -7.814 1.00 0.00 H new ATOM 0 HB3 ASP A 221 -21.250 -4.051 -7.342 1.00 0.00 H new ATOM 409 N SER A 222 -22.532 -5.440 -5.426 1.00 0.00 N ATOM 410 CA SER A 222 -22.769 -6.821 -4.970 1.00 0.00 C ATOM 411 C SER A 222 -23.631 -6.853 -3.688 1.00 0.00 C ATOM 412 O SER A 222 -24.346 -7.818 -3.435 1.00 0.00 O ATOM 413 CB SER A 222 -21.395 -7.497 -4.731 1.00 0.00 C ATOM 414 OG SER A 222 -21.525 -8.852 -4.363 1.00 0.00 O ATOM 0 H SER A 222 -21.550 -5.170 -5.377 1.00 0.00 H new ATOM 0 HA SER A 222 -23.324 -7.365 -5.734 1.00 0.00 H new ATOM 0 HB2 SER A 222 -20.794 -7.424 -5.637 1.00 0.00 H new ATOM 0 HB3 SER A 222 -20.859 -6.960 -3.949 1.00 0.00 H new ATOM 0 HG SER A 222 -20.636 -9.240 -4.224 1.00 0.00 H new ATOM 420 N CYS A 223 -23.554 -5.762 -2.918 1.00 0.00 N ATOM 421 CA CYS A 223 -24.275 -5.589 -1.650 1.00 0.00 C ATOM 422 C CYS A 223 -25.726 -5.148 -1.894 1.00 0.00 C ATOM 423 O CYS A 223 -26.641 -5.597 -1.193 1.00 0.00 O ATOM 424 CB CYS A 223 -23.529 -4.575 -0.749 1.00 0.00 C ATOM 425 SG CYS A 223 -22.123 -5.283 0.157 1.00 0.00 S ATOM 0 H CYS A 223 -22.977 -4.957 -3.163 1.00 0.00 H new ATOM 0 HA CYS A 223 -24.308 -6.550 -1.137 1.00 0.00 H new ATOM 0 HB2 CYS A 223 -23.172 -3.751 -1.366 1.00 0.00 H new ATOM 0 HB3 CYS A 223 -24.234 -4.154 -0.033 1.00 0.00 H new ATOM 0 HG CYS A 223 -21.065 -5.263 -0.599 1.00 0.00 H new ATOM 430 N LEU A 224 -25.916 -4.253 -2.885 1.00 0.00 N ATOM 431 CA LEU A 224 -27.250 -3.740 -3.277 1.00 0.00 C ATOM 432 C LEU A 224 -28.028 -4.857 -3.998 1.00 0.00 C ATOM 433 O LEU A 224 -29.245 -4.976 -3.860 1.00 0.00 O ATOM 434 CB LEU A 224 -27.069 -2.462 -4.172 1.00 0.00 C ATOM 435 CG LEU A 224 -28.331 -1.555 -4.453 1.00 0.00 C ATOM 436 CD1 LEU A 224 -27.911 -0.123 -4.862 1.00 0.00 C ATOM 437 CD2 LEU A 224 -29.264 -2.152 -5.538 1.00 0.00 C ATOM 0 H LEU A 224 -25.151 -3.864 -3.437 1.00 0.00 H new ATOM 0 HA LEU A 224 -27.828 -3.448 -2.400 1.00 0.00 H new ATOM 0 HB2 LEU A 224 -26.308 -1.836 -3.706 1.00 0.00 H new ATOM 0 HB3 LEU A 224 -26.671 -2.785 -5.134 1.00 0.00 H new ATOM 0 HG LEU A 224 -28.889 -1.515 -3.517 1.00 0.00 H new ATOM 0 HD11 LEU A 224 -28.801 0.478 -5.049 1.00 0.00 H new ATOM 0 HD12 LEU A 224 -27.330 0.329 -4.058 1.00 0.00 H new ATOM 0 HD13 LEU A 224 -27.306 -0.166 -5.767 1.00 0.00 H new ATOM 0 HD21 LEU A 224 -30.115 -1.488 -5.691 1.00 0.00 H new ATOM 0 HD22 LEU A 224 -28.714 -2.258 -6.473 1.00 0.00 H new ATOM 0 HD23 LEU A 224 -29.620 -3.130 -5.214 1.00 0.00 H new