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 165:sc= 0.468 USER MOD Set 1.2: A 207 CYS SG : rot -62:sc= -0.272 USER MOD Set 1.3: A 215 HIS : no HD1:sc= -0.383 K(o=-0.089,f=-2) USER MOD Set 1.4: A 219 HIS : no HD1:sc= 0.0827 K(o=-0.089,f=-1.3) USER MOD Set 1.5: A 223 CYS SG : rot 78:sc= 0.015 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=-0.0083) USER MOD Single : A 214 SER OG : rot 180:sc= 0.00934 USER MOD Single : A 217 ASN : amide:sc= 0 K(o=0,f=-1.5) 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 -8.603 6.737 -3.849 1.00 0.00 N ATOM 79 CA THR A 200 -9.574 7.198 -2.852 1.00 0.00 C ATOM 80 C THR A 200 -10.332 6.003 -2.240 1.00 0.00 C ATOM 81 O THR A 200 -10.707 5.059 -2.952 1.00 0.00 O ATOM 82 CB THR A 200 -10.555 8.244 -3.489 1.00 0.00 C ATOM 83 OG1 THR A 200 -11.392 8.841 -2.482 1.00 0.00 O ATOM 84 CG2 THR A 200 -11.438 7.641 -4.596 1.00 0.00 C ATOM 0 HA THR A 200 -9.040 7.695 -2.042 1.00 0.00 H new ATOM 0 HB THR A 200 -9.926 9.007 -3.947 1.00 0.00 H new ATOM 0 HG1 THR A 200 -11.994 9.491 -2.900 1.00 0.00 H new ATOM 0 HG21 THR A 200 -12.095 8.412 -4.998 1.00 0.00 H new ATOM 0 HG22 THR A 200 -10.806 7.251 -5.394 1.00 0.00 H new ATOM 0 HG23 THR A 200 -12.040 6.832 -4.181 1.00 0.00 H new ATOM 92 N LYS A 201 -10.497 6.007 -0.905 1.00 0.00 N ATOM 93 CA LYS A 201 -11.274 4.980 -0.187 1.00 0.00 C ATOM 94 C LYS A 201 -12.527 5.600 0.423 1.00 0.00 C ATOM 95 O LYS A 201 -12.460 6.677 1.030 1.00 0.00 O ATOM 96 CB LYS A 201 -10.444 4.313 0.940 1.00 0.00 C ATOM 97 CG LYS A 201 -9.178 3.575 0.479 1.00 0.00 C ATOM 98 CD LYS A 201 -8.532 2.772 1.628 1.00 0.00 C ATOM 99 CE LYS A 201 -7.386 1.869 1.156 1.00 0.00 C ATOM 100 NZ LYS A 201 -6.838 1.057 2.270 1.00 0.00 N ATOM 0 H LYS A 201 -10.097 6.720 -0.295 1.00 0.00 H new ATOM 0 HA LYS A 201 -11.548 4.215 -0.914 1.00 0.00 H new ATOM 0 HB2 LYS A 201 -10.155 5.081 1.658 1.00 0.00 H new ATOM 0 HB3 LYS A 201 -11.083 3.606 1.469 1.00 0.00 H new ATOM 0 HG2 LYS A 201 -9.428 2.901 -0.340 1.00 0.00 H new ATOM 0 HG3 LYS A 201 -8.459 4.296 0.090 1.00 0.00 H new ATOM 0 HD2 LYS A 201 -8.155 3.464 2.381 1.00 0.00 H new ATOM 0 HD3 LYS A 201 -9.295 2.160 2.110 1.00 0.00 H new ATOM 0 HE2 LYS A 201 -7.744 1.209 0.365 1.00 0.00 H new ATOM 0 HE3 LYS A 201 -6.593 2.481 0.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 201 -6.065 0.458 1.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 201 -6.475 1.687 3.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 201 -7.590 0.455 2.663 1.00 0.00 H new ATOM 114 N VAL A 202 -13.665 4.901 0.292 1.00 0.00 N ATOM 115 CA VAL A 202 -14.970 5.372 0.798 1.00 0.00 C ATOM 116 C VAL A 202 -15.742 4.205 1.437 1.00 0.00 C ATOM 117 O VAL A 202 -15.400 3.032 1.234 1.00 0.00 O ATOM 118 CB VAL A 202 -15.839 6.054 -0.336 1.00 0.00 C ATOM 119 CG1 VAL A 202 -15.218 7.389 -0.817 1.00 0.00 C ATOM 120 CG2 VAL A 202 -16.061 5.099 -1.527 1.00 0.00 C ATOM 0 H VAL A 202 -13.710 3.992 -0.168 1.00 0.00 H new ATOM 0 HA VAL A 202 -14.774 6.132 1.554 1.00 0.00 H new ATOM 0 HB VAL A 202 -16.810 6.280 0.105 1.00 0.00 H new ATOM 0 HG11 VAL A 202 -15.846 7.823 -1.595 1.00 0.00 H new ATOM 0 HG12 VAL A 202 -15.149 8.081 0.022 1.00 0.00 H new ATOM 0 HG13 VAL A 202 -14.221 7.203 -1.217 1.00 0.00 H new ATOM 0 HG21 VAL A 202 -16.661 5.599 -2.287 1.00 0.00 H new ATOM 0 HG22 VAL A 202 -15.098 4.818 -1.952 1.00 0.00 H new ATOM 0 HG23 VAL A 202 -16.581 4.205 -1.184 1.00 0.00 H new ATOM 130 N ASP A 203 -16.791 4.555 2.199 1.00 0.00 N ATOM 131 CA ASP A 203 -17.640 3.579 2.917 1.00 0.00 C ATOM 132 C ASP A 203 -18.632 2.930 1.943 1.00 0.00 C ATOM 133 O ASP A 203 -19.043 3.540 0.944 1.00 0.00 O ATOM 134 CB ASP A 203 -18.414 4.246 4.090 1.00 0.00 C ATOM 135 CG ASP A 203 -19.489 5.250 3.632 1.00 0.00 C ATOM 136 OD1 ASP A 203 -19.133 6.389 3.261 1.00 0.00 O ATOM 137 OD2 ASP A 203 -20.696 4.900 3.608 1.00 0.00 O ATOM 0 H ASP A 203 -17.078 5.524 2.337 1.00 0.00 H new ATOM 0 HA ASP A 203 -16.986 2.815 3.337 1.00 0.00 H new ATOM 0 HB2 ASP A 203 -18.888 3.469 4.689 1.00 0.00 H new ATOM 0 HB3 ASP A 203 -17.703 4.759 4.738 1.00 0.00 H new ATOM 142 N CYS A 204 -18.965 1.664 2.211 1.00 0.00 N ATOM 143 CA CYS A 204 -19.947 0.915 1.432 1.00 0.00 C ATOM 144 C CYS A 204 -21.342 1.269 1.940 1.00 0.00 C ATOM 145 O CYS A 204 -21.708 0.827 3.015 1.00 0.00 O ATOM 146 CB CYS A 204 -19.641 -0.597 1.529 1.00 0.00 C ATOM 147 SG CYS A 204 -20.483 -1.684 0.325 1.00 0.00 S ATOM 0 H CYS A 204 -18.557 1.130 2.979 1.00 0.00 H new ATOM 0 HA CYS A 204 -19.898 1.180 0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 204 -18.565 -0.734 1.417 1.00 0.00 H new ATOM 0 HB3 CYS A 204 -19.903 -0.933 2.532 1.00 0.00 H new ATOM 0 HG CYS A 204 -19.903 -2.847 0.311 1.00 0.00 H new ATOM 152 N PRO A 205 -22.153 2.059 1.169 1.00 0.00 N ATOM 153 CA PRO A 205 -23.435 2.638 1.668 1.00 0.00 C ATOM 154 C PRO A 205 -24.420 1.563 2.184 1.00 0.00 C ATOM 155 O PRO A 205 -25.253 1.838 3.054 1.00 0.00 O ATOM 156 CB PRO A 205 -23.995 3.401 0.429 1.00 0.00 C ATOM 157 CG PRO A 205 -23.303 2.779 -0.747 1.00 0.00 C ATOM 158 CD PRO A 205 -21.918 2.433 -0.255 1.00 0.00 C ATOM 0 HA PRO A 205 -23.286 3.284 2.533 1.00 0.00 H new ATOM 0 HB2 PRO A 205 -25.077 3.294 0.354 1.00 0.00 H new ATOM 0 HB3 PRO A 205 -23.784 4.469 0.493 1.00 0.00 H new ATOM 0 HG2 PRO A 205 -23.832 1.890 -1.090 1.00 0.00 H new ATOM 0 HG3 PRO A 205 -23.260 3.470 -1.589 1.00 0.00 H new ATOM 0 HD2 PRO A 205 -21.482 1.610 -0.822 1.00 0.00 H new ATOM 0 HD3 PRO A 205 -21.235 3.278 -0.343 1.00 0.00 H new ATOM 166 N VAL A 206 -24.293 0.338 1.646 1.00 0.00 N ATOM 167 CA VAL A 206 -25.201 -0.776 1.958 1.00 0.00 C ATOM 168 C VAL A 206 -24.742 -1.611 3.200 1.00 0.00 C ATOM 169 O VAL A 206 -25.590 -2.141 3.922 1.00 0.00 O ATOM 170 CB VAL A 206 -25.404 -1.705 0.705 1.00 0.00 C ATOM 171 CG1 VAL A 206 -26.658 -2.601 0.878 1.00 0.00 C ATOM 172 CG2 VAL A 206 -25.486 -0.888 -0.619 1.00 0.00 C ATOM 0 H VAL A 206 -23.558 0.094 0.983 1.00 0.00 H new ATOM 0 HA VAL A 206 -26.159 -0.327 2.222 1.00 0.00 H new ATOM 0 HB VAL A 206 -24.527 -2.349 0.635 1.00 0.00 H new ATOM 0 HG11 VAL A 206 -26.777 -3.234 -0.001 1.00 0.00 H new ATOM 0 HG12 VAL A 206 -26.539 -3.227 1.762 1.00 0.00 H new ATOM 0 HG13 VAL A 206 -27.541 -1.973 0.995 1.00 0.00 H new ATOM 0 HG21 VAL A 206 -25.626 -1.569 -1.459 1.00 0.00 H new ATOM 0 HG22 VAL A 206 -26.327 -0.196 -0.568 1.00 0.00 H new ATOM 0 HG23 VAL A 206 -24.562 -0.326 -0.758 1.00 0.00 H new ATOM 182 N CYS A 207 -23.411 -1.730 3.471 1.00 0.00 N ATOM 183 CA CYS A 207 -22.912 -2.594 4.600 1.00 0.00 C ATOM 184 C CYS A 207 -21.936 -1.836 5.540 1.00 0.00 C ATOM 185 O CYS A 207 -21.861 -2.142 6.727 1.00 0.00 O ATOM 186 CB CYS A 207 -22.289 -3.925 4.085 1.00 0.00 C ATOM 187 SG CYS A 207 -20.613 -3.804 3.363 1.00 0.00 S ATOM 0 H CYS A 207 -22.677 -1.257 2.945 1.00 0.00 H new ATOM 0 HA CYS A 207 -23.787 -2.854 5.196 1.00 0.00 H new ATOM 0 HB2 CYS A 207 -22.255 -4.631 4.915 1.00 0.00 H new ATOM 0 HB3 CYS A 207 -22.956 -4.348 3.334 1.00 0.00 H new ATOM 0 HG CYS A 207 -20.645 -3.032 2.318 1.00 0.00 H new ATOM 192 N GLY A 208 -21.174 -0.868 4.998 1.00 0.00 N ATOM 193 CA GLY A 208 -20.460 0.142 5.821 1.00 0.00 C ATOM 194 C GLY A 208 -18.941 0.154 5.681 1.00 0.00 C ATOM 195 O GLY A 208 -18.300 1.134 6.075 1.00 0.00 O ATOM 0 H GLY A 208 -21.033 -0.759 3.994 1.00 0.00 H new ATOM 0 HA2 GLY A 208 -20.839 1.130 5.560 1.00 0.00 H new ATOM 0 HA3 GLY A 208 -20.709 -0.028 6.869 1.00 0.00 H new ATOM 199 N VAL A 209 -18.368 -0.924 5.125 1.00 0.00 N ATOM 200 CA VAL A 209 -16.897 -1.122 5.081 1.00 0.00 C ATOM 201 C VAL A 209 -16.175 -0.068 4.200 1.00 0.00 C ATOM 202 O VAL A 209 -16.627 0.250 3.092 1.00 0.00 O ATOM 203 CB VAL A 209 -16.523 -2.580 4.609 1.00 0.00 C ATOM 204 CG1 VAL A 209 -17.041 -3.634 5.613 1.00 0.00 C ATOM 205 CG2 VAL A 209 -17.055 -2.880 3.186 1.00 0.00 C ATOM 0 H VAL A 209 -18.899 -1.681 4.695 1.00 0.00 H new ATOM 0 HA VAL A 209 -16.545 -0.986 6.104 1.00 0.00 H new ATOM 0 HB VAL A 209 -15.435 -2.637 4.573 1.00 0.00 H new ATOM 0 HG11 VAL A 209 -16.771 -4.631 5.266 1.00 0.00 H new ATOM 0 HG12 VAL A 209 -16.593 -3.457 6.591 1.00 0.00 H new ATOM 0 HG13 VAL A 209 -18.126 -3.559 5.692 1.00 0.00 H new ATOM 0 HG21 VAL A 209 -16.776 -3.894 2.899 1.00 0.00 H new ATOM 0 HG22 VAL A 209 -18.141 -2.786 3.176 1.00 0.00 H new ATOM 0 HG23 VAL A 209 -16.623 -2.171 2.479 1.00 0.00 H new ATOM 215 N ASN A 210 -15.060 0.479 4.728 1.00 0.00 N ATOM 216 CA ASN A 210 -14.209 1.453 4.018 1.00 0.00 C ATOM 217 C ASN A 210 -13.202 0.710 3.130 1.00 0.00 C ATOM 218 O ASN A 210 -12.438 -0.125 3.622 1.00 0.00 O ATOM 219 CB ASN A 210 -13.466 2.370 5.020 1.00 0.00 C ATOM 220 CG ASN A 210 -12.582 3.420 4.330 1.00 0.00 C ATOM 221 OD1 ASN A 210 -11.385 3.208 4.115 1.00 0.00 O ATOM 222 ND2 ASN A 210 -13.172 4.550 3.956 1.00 0.00 N ATOM 0 H ASN A 210 -14.724 0.255 5.665 1.00 0.00 H new ATOM 0 HA ASN A 210 -14.845 2.080 3.393 1.00 0.00 H new ATOM 0 HB2 ASN A 210 -14.196 2.876 5.651 1.00 0.00 H new ATOM 0 HB3 ASN A 210 -12.848 1.757 5.676 1.00 0.00 H new ATOM 0 HD21 ASN A 210 -12.634 5.272 3.477 1.00 0.00 H new ATOM 0 HD22 ASN A 210 -14.163 4.696 4.148 1.00 0.00 H new ATOM 229 N ILE A 211 -13.191 1.036 1.832 1.00 0.00 N ATOM 230 CA ILE A 211 -12.463 0.278 0.798 1.00 0.00 C ATOM 231 C ILE A 211 -12.101 1.187 -0.388 1.00 0.00 C ATOM 232 O ILE A 211 -12.818 2.160 -0.638 1.00 0.00 O ATOM 233 CB ILE A 211 -13.325 -0.950 0.286 1.00 0.00 C ATOM 234 CG1 ILE A 211 -14.848 -0.600 0.277 1.00 0.00 C ATOM 235 CG2 ILE A 211 -13.029 -2.228 1.100 1.00 0.00 C ATOM 236 CD1 ILE A 211 -15.764 -1.748 -0.076 1.00 0.00 C ATOM 0 H ILE A 211 -13.693 1.843 1.462 1.00 0.00 H new ATOM 0 HA ILE A 211 -11.545 -0.100 1.248 1.00 0.00 H new ATOM 0 HB ILE A 211 -13.034 -1.158 -0.743 1.00 0.00 H new ATOM 0 HG12 ILE A 211 -15.125 -0.223 1.262 1.00 0.00 H new ATOM 0 HG13 ILE A 211 -15.015 0.210 -0.433 1.00 0.00 H new ATOM 0 HG21 ILE A 211 -13.637 -3.049 0.722 1.00 0.00 H new ATOM 0 HG22 ILE A 211 -11.974 -2.484 1.004 1.00 0.00 H new ATOM 0 HG23 ILE A 211 -13.267 -2.054 2.149 1.00 0.00 H new ATOM 0 HD11 ILE A 211 -16.799 -1.407 -0.056 1.00 0.00 H new ATOM 0 HD12 ILE A 211 -15.522 -2.113 -1.074 1.00 0.00 H new ATOM 0 HD13 ILE A 211 -15.633 -2.553 0.647 1.00 0.00 H new ATOM 248 N PRO A 212 -10.988 0.878 -1.147 1.00 0.00 N ATOM 249 CA PRO A 212 -10.557 1.697 -2.306 1.00 0.00 C ATOM 250 C PRO A 212 -11.586 1.700 -3.438 1.00 0.00 C ATOM 251 O PRO A 212 -12.442 0.816 -3.506 1.00 0.00 O ATOM 252 CB PRO A 212 -9.216 1.046 -2.748 1.00 0.00 C ATOM 253 CG PRO A 212 -9.311 -0.360 -2.253 1.00 0.00 C ATOM 254 CD PRO A 212 -10.069 -0.275 -0.944 1.00 0.00 C ATOM 0 HA PRO A 212 -10.448 2.749 -2.042 1.00 0.00 H new ATOM 0 HB2 PRO A 212 -9.095 1.080 -3.831 1.00 0.00 H new ATOM 0 HB3 PRO A 212 -8.360 1.564 -2.315 1.00 0.00 H new ATOM 0 HG2 PRO A 212 -9.834 -0.994 -2.969 1.00 0.00 H new ATOM 0 HG3 PRO A 212 -8.321 -0.793 -2.107 1.00 0.00 H new ATOM 0 HD2 PRO A 212 -10.618 -1.194 -0.738 1.00 0.00 H new ATOM 0 HD3 PRO A 212 -9.397 -0.109 -0.102 1.00 0.00 H new ATOM 262 N GLU A 213 -11.441 2.690 -4.336 1.00 0.00 N ATOM 263 CA GLU A 213 -12.403 3.002 -5.410 1.00 0.00 C ATOM 264 C GLU A 213 -12.783 1.770 -6.277 1.00 0.00 C ATOM 265 O GLU A 213 -13.937 1.639 -6.712 1.00 0.00 O ATOM 266 CB GLU A 213 -11.846 4.172 -6.249 1.00 0.00 C ATOM 267 CG GLU A 213 -10.473 3.903 -6.905 1.00 0.00 C ATOM 268 CD GLU A 213 -9.845 5.167 -7.514 1.00 0.00 C ATOM 269 OE1 GLU A 213 -10.160 5.500 -8.676 1.00 0.00 O ATOM 270 OE2 GLU A 213 -9.057 5.844 -6.825 1.00 0.00 O ATOM 0 H GLU A 213 -10.632 3.311 -4.336 1.00 0.00 H new ATOM 0 HA GLU A 213 -13.345 3.304 -4.952 1.00 0.00 H new ATOM 0 HB2 GLU A 213 -12.565 4.414 -7.031 1.00 0.00 H new ATOM 0 HB3 GLU A 213 -11.762 5.051 -5.610 1.00 0.00 H new ATOM 0 HG2 GLU A 213 -9.794 3.489 -6.159 1.00 0.00 H new ATOM 0 HG3 GLU A 213 -10.589 3.149 -7.684 1.00 0.00 H new ATOM 277 N SER A 214 -11.828 0.847 -6.443 1.00 0.00 N ATOM 278 CA SER A 214 -12.040 -0.413 -7.172 1.00 0.00 C ATOM 279 C SER A 214 -12.989 -1.360 -6.403 1.00 0.00 C ATOM 280 O SER A 214 -14.027 -1.806 -6.938 1.00 0.00 O ATOM 281 CB SER A 214 -10.670 -1.088 -7.394 1.00 0.00 C ATOM 282 OG SER A 214 -9.946 -1.188 -6.175 1.00 0.00 O ATOM 0 H SER A 214 -10.883 0.952 -6.075 1.00 0.00 H new ATOM 0 HA SER A 214 -12.511 -0.195 -8.130 1.00 0.00 H new ATOM 0 HB2 SER A 214 -10.815 -2.082 -7.817 1.00 0.00 H new ATOM 0 HB3 SER A 214 -10.092 -0.515 -8.118 1.00 0.00 H new ATOM 0 HG SER A 214 -9.083 -1.621 -6.342 1.00 0.00 H new ATOM 288 N HIS A 215 -12.654 -1.608 -5.118 1.00 0.00 N ATOM 289 CA HIS A 215 -13.352 -2.610 -4.309 1.00 0.00 C ATOM 290 C HIS A 215 -14.722 -2.087 -3.844 1.00 0.00 C ATOM 291 O HIS A 215 -15.609 -2.888 -3.570 1.00 0.00 O ATOM 292 CB HIS A 215 -12.470 -3.054 -3.105 1.00 0.00 C ATOM 293 CG HIS A 215 -12.970 -4.282 -2.372 1.00 0.00 C ATOM 294 ND1 HIS A 215 -12.662 -4.547 -1.060 1.00 0.00 N ATOM 295 CD2 HIS A 215 -13.744 -5.321 -2.780 1.00 0.00 C ATOM 296 CE1 HIS A 215 -13.221 -5.679 -0.688 1.00 0.00 C ATOM 297 NE2 HIS A 215 -13.882 -6.171 -1.711 1.00 0.00 N ATOM 0 H HIS A 215 -11.903 -1.124 -4.626 1.00 0.00 H new ATOM 0 HA HIS A 215 -13.533 -3.487 -4.930 1.00 0.00 H new ATOM 0 HB2 HIS A 215 -11.460 -3.249 -3.465 1.00 0.00 H new ATOM 0 HB3 HIS A 215 -12.403 -2.228 -2.397 1.00 0.00 H new ATOM 0 HD2 HIS A 215 -14.171 -5.454 -3.763 1.00 0.00 H new ATOM 0 HE1 HIS A 215 -13.149 -6.127 0.292 1.00 0.00 H new ATOM 0 HE2 HIS A 215 -14.412 -7.043 -1.711 1.00 0.00 H new ATOM 306 N ILE A 216 -14.893 -0.750 -3.748 1.00 0.00 N ATOM 307 CA ILE A 216 -16.185 -0.155 -3.361 1.00 0.00 C ATOM 308 C ILE A 216 -17.205 -0.233 -4.507 1.00 0.00 C ATOM 309 O ILE A 216 -18.366 -0.580 -4.251 1.00 0.00 O ATOM 310 CB ILE A 216 -16.068 1.318 -2.819 1.00 0.00 C ATOM 311 CG1 ILE A 216 -17.464 1.892 -2.439 1.00 0.00 C ATOM 312 CG2 ILE A 216 -15.374 2.243 -3.823 1.00 0.00 C ATOM 313 CD1 ILE A 216 -18.212 1.087 -1.422 1.00 0.00 C ATOM 0 H ILE A 216 -14.156 -0.069 -3.932 1.00 0.00 H new ATOM 0 HA ILE A 216 -16.545 -0.759 -2.528 1.00 0.00 H new ATOM 0 HB ILE A 216 -15.452 1.274 -1.921 1.00 0.00 H new ATOM 0 HG12 ILE A 216 -17.334 2.905 -2.058 1.00 0.00 H new ATOM 0 HG13 ILE A 216 -18.070 1.966 -3.342 1.00 0.00 H new ATOM 0 HG21 ILE A 216 -15.314 3.250 -3.409 1.00 0.00 H new ATOM 0 HG22 ILE A 216 -14.369 1.873 -4.024 1.00 0.00 H new ATOM 0 HG23 ILE A 216 -15.945 2.266 -4.751 1.00 0.00 H new ATOM 0 HD11 ILE A 216 -19.172 1.560 -1.218 1.00 0.00 H new ATOM 0 HD12 ILE A 216 -18.378 0.080 -1.805 1.00 0.00 H new ATOM 0 HD13 ILE A 216 -17.631 1.034 -0.501 1.00 0.00 H new ATOM 325 N ASN A 217 -16.776 0.064 -5.757 1.00 0.00 N ATOM 326 CA ASN A 217 -17.660 -0.091 -6.941 1.00 0.00 C ATOM 327 C ASN A 217 -18.257 -1.511 -6.966 1.00 0.00 C ATOM 328 O ASN A 217 -19.484 -1.696 -7.059 1.00 0.00 O ATOM 329 CB ASN A 217 -16.892 0.197 -8.265 1.00 0.00 C ATOM 330 CG ASN A 217 -16.605 1.678 -8.509 1.00 0.00 C ATOM 331 OD1 ASN A 217 -16.461 2.460 -7.574 1.00 0.00 O ATOM 332 ND2 ASN A 217 -16.512 2.074 -9.772 1.00 0.00 N ATOM 0 H ASN A 217 -15.840 0.407 -5.972 1.00 0.00 H new ATOM 0 HA ASN A 217 -18.467 0.637 -6.861 1.00 0.00 H new ATOM 0 HB2 ASN A 217 -15.948 -0.348 -8.251 1.00 0.00 H new ATOM 0 HB3 ASN A 217 -17.472 -0.192 -9.101 1.00 0.00 H new ATOM 0 HD21 ASN A 217 -16.316 3.052 -9.987 1.00 0.00 H new ATOM 0 HD22 ASN A 217 -16.637 1.401 -10.528 1.00 0.00 H new ATOM 339 N LYS A 218 -17.362 -2.494 -6.778 1.00 0.00 N ATOM 340 CA LYS A 218 -17.720 -3.921 -6.736 1.00 0.00 C ATOM 341 C LYS A 218 -18.625 -4.235 -5.507 1.00 0.00 C ATOM 342 O LYS A 218 -19.685 -4.851 -5.662 1.00 0.00 O ATOM 343 CB LYS A 218 -16.403 -4.773 -6.706 1.00 0.00 C ATOM 344 CG LYS A 218 -16.496 -6.224 -7.267 1.00 0.00 C ATOM 345 CD LYS A 218 -17.540 -7.118 -6.558 1.00 0.00 C ATOM 346 CE LYS A 218 -17.574 -8.551 -7.097 1.00 0.00 C ATOM 347 NZ LYS A 218 -18.726 -9.313 -6.548 1.00 0.00 N ATOM 0 H LYS A 218 -16.365 -2.320 -6.650 1.00 0.00 H new ATOM 0 HA LYS A 218 -18.294 -4.178 -7.627 1.00 0.00 H new ATOM 0 HB2 LYS A 218 -15.639 -4.238 -7.270 1.00 0.00 H new ATOM 0 HB3 LYS A 218 -16.057 -4.829 -5.674 1.00 0.00 H new ATOM 0 HG2 LYS A 218 -16.739 -6.175 -8.329 1.00 0.00 H new ATOM 0 HG3 LYS A 218 -15.517 -6.695 -7.185 1.00 0.00 H new ATOM 0 HD2 LYS A 218 -17.322 -7.144 -5.490 1.00 0.00 H new ATOM 0 HD3 LYS A 218 -18.528 -6.671 -6.671 1.00 0.00 H new ATOM 0 HE2 LYS A 218 -17.636 -8.530 -8.185 1.00 0.00 H new ATOM 0 HE3 LYS A 218 -16.645 -9.059 -6.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 218 -18.719 -10.279 -6.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 218 -18.653 -9.353 -5.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 218 -19.613 -8.841 -6.814 1.00 0.00 H new ATOM 361 N HIS A 219 -18.202 -3.792 -4.303 1.00 0.00 N ATOM 362 CA HIS A 219 -18.816 -4.240 -3.026 1.00 0.00 C ATOM 363 C HIS A 219 -20.243 -3.729 -2.913 1.00 0.00 C ATOM 364 O HIS A 219 -21.138 -4.492 -2.596 1.00 0.00 O ATOM 365 CB HIS A 219 -18.013 -3.772 -1.763 1.00 0.00 C ATOM 366 CG HIS A 219 -17.872 -4.821 -0.670 1.00 0.00 C ATOM 367 ND1 HIS A 219 -18.529 -4.769 0.567 1.00 0.00 N ATOM 368 CD2 HIS A 219 -17.047 -5.900 -0.675 1.00 0.00 C ATOM 369 CE1 HIS A 219 -18.048 -5.805 1.240 1.00 0.00 C ATOM 370 NE2 HIS A 219 -17.164 -6.509 0.530 1.00 0.00 N ATOM 0 H HIS A 219 -17.439 -3.125 -4.185 1.00 0.00 H new ATOM 0 HA HIS A 219 -18.800 -5.330 -3.050 1.00 0.00 H new ATOM 0 HB2 HIS A 219 -17.017 -3.460 -2.078 1.00 0.00 H new ATOM 0 HB3 HIS A 219 -18.504 -2.894 -1.343 1.00 0.00 H new ATOM 0 HD2 HIS A 219 -16.413 -6.215 -1.491 1.00 0.00 H new ATOM 0 HE1 HIS A 219 -18.339 -6.052 2.250 1.00 0.00 H new ATOM 0 HE2 HIS A 219 -16.670 -7.347 0.836 1.00 0.00 H new ATOM 378 N LEU A 220 -20.432 -2.418 -3.179 1.00 0.00 N ATOM 379 CA LEU A 220 -21.749 -1.767 -3.051 1.00 0.00 C ATOM 380 C LEU A 220 -22.712 -2.318 -4.111 1.00 0.00 C ATOM 381 O LEU A 220 -23.913 -2.363 -3.868 1.00 0.00 O ATOM 382 CB LEU A 220 -21.630 -0.200 -3.104 1.00 0.00 C ATOM 383 CG LEU A 220 -21.575 0.517 -4.514 1.00 0.00 C ATOM 384 CD1 LEU A 220 -22.987 0.806 -5.084 1.00 0.00 C ATOM 385 CD2 LEU A 220 -20.736 1.820 -4.459 1.00 0.00 C ATOM 0 H LEU A 220 -19.687 -1.792 -3.484 1.00 0.00 H new ATOM 0 HA LEU A 220 -22.161 -2.004 -2.070 1.00 0.00 H new ATOM 0 HB2 LEU A 220 -22.478 0.213 -2.557 1.00 0.00 H new ATOM 0 HB3 LEU A 220 -20.730 0.081 -2.557 1.00 0.00 H new ATOM 0 HG LEU A 220 -21.083 -0.180 -5.193 1.00 0.00 H new ATOM 0 HD11 LEU A 220 -22.895 1.298 -6.052 1.00 0.00 H new ATOM 0 HD12 LEU A 220 -23.530 -0.132 -5.204 1.00 0.00 H new ATOM 0 HD13 LEU A 220 -23.531 1.455 -4.397 1.00 0.00 H new ATOM 0 HD21 LEU A 220 -20.721 2.285 -5.445 1.00 0.00 H new ATOM 0 HD22 LEU A 220 -21.180 2.509 -3.740 1.00 0.00 H new ATOM 0 HD23 LEU A 220 -19.717 1.584 -4.153 1.00 0.00 H new ATOM 397 N ASP A 221 -22.164 -2.715 -5.286 1.00 0.00 N ATOM 398 CA ASP A 221 -22.944 -3.368 -6.356 1.00 0.00 C ATOM 399 C ASP A 221 -23.535 -4.707 -5.853 1.00 0.00 C ATOM 400 O ASP A 221 -24.755 -4.917 -5.866 1.00 0.00 O ATOM 401 CB ASP A 221 -22.045 -3.627 -7.599 1.00 0.00 C ATOM 402 CG ASP A 221 -22.847 -4.157 -8.801 1.00 0.00 C ATOM 403 OD1 ASP A 221 -23.611 -3.374 -9.410 1.00 0.00 O ATOM 404 OD2 ASP A 221 -22.741 -5.360 -9.137 1.00 0.00 O ATOM 0 H ASP A 221 -21.177 -2.591 -5.513 1.00 0.00 H new ATOM 0 HA ASP A 221 -23.761 -2.704 -6.639 1.00 0.00 H new ATOM 0 HB2 ASP A 221 -21.543 -2.701 -7.880 1.00 0.00 H new ATOM 0 HB3 ASP A 221 -21.268 -4.345 -7.339 1.00 0.00 H new ATOM 409 N SER A 222 -22.635 -5.591 -5.386 1.00 0.00 N ATOM 410 CA SER A 222 -22.980 -6.926 -4.853 1.00 0.00 C ATOM 411 C SER A 222 -23.841 -6.818 -3.574 1.00 0.00 C ATOM 412 O SER A 222 -24.701 -7.669 -3.309 1.00 0.00 O ATOM 413 CB SER A 222 -21.677 -7.701 -4.564 1.00 0.00 C ATOM 414 OG SER A 222 -21.944 -8.995 -4.059 1.00 0.00 O ATOM 0 H SER A 222 -21.634 -5.398 -5.367 1.00 0.00 H new ATOM 0 HA SER A 222 -23.571 -7.461 -5.596 1.00 0.00 H new ATOM 0 HB2 SER A 222 -21.089 -7.780 -5.479 1.00 0.00 H new ATOM 0 HB3 SER A 222 -21.074 -7.146 -3.845 1.00 0.00 H new ATOM 0 HG SER A 222 -21.099 -9.460 -3.888 1.00 0.00 H new ATOM 420 N CYS A 223 -23.610 -5.738 -2.816 1.00 0.00 N ATOM 421 CA CYS A 223 -24.330 -5.446 -1.568 1.00 0.00 C ATOM 422 C CYS A 223 -25.728 -4.885 -1.861 1.00 0.00 C ATOM 423 O CYS A 223 -26.646 -5.081 -1.075 1.00 0.00 O ATOM 424 CB CYS A 223 -23.512 -4.480 -0.693 1.00 0.00 C ATOM 425 SG CYS A 223 -22.091 -5.269 0.101 1.00 0.00 S ATOM 0 H CYS A 223 -22.911 -5.035 -3.054 1.00 0.00 H new ATOM 0 HA CYS A 223 -24.459 -6.377 -1.016 1.00 0.00 H new ATOM 0 HB2 CYS A 223 -23.162 -3.650 -1.308 1.00 0.00 H new ATOM 0 HB3 CYS A 223 -24.160 -4.057 0.074 1.00 0.00 H new ATOM 0 HG CYS A 223 -21.131 -5.406 -0.765 1.00 0.00 H new ATOM 430 N LEU A 224 -25.884 -4.221 -3.021 1.00 0.00 N ATOM 431 CA LEU A 224 -27.194 -3.743 -3.512 1.00 0.00 C ATOM 432 C LEU A 224 -28.060 -4.958 -3.941 1.00 0.00 C ATOM 433 O LEU A 224 -29.282 -4.862 -4.067 1.00 0.00 O ATOM 434 CB LEU A 224 -26.982 -2.745 -4.688 1.00 0.00 C ATOM 435 CG LEU A 224 -28.236 -1.954 -5.180 1.00 0.00 C ATOM 436 CD1 LEU A 224 -28.809 -1.053 -4.066 1.00 0.00 C ATOM 437 CD2 LEU A 224 -27.919 -1.129 -6.449 1.00 0.00 C ATOM 0 H LEU A 224 -25.108 -4.000 -3.645 1.00 0.00 H new ATOM 0 HA LEU A 224 -27.721 -3.215 -2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 224 -26.222 -2.023 -4.387 1.00 0.00 H new ATOM 0 HB3 LEU A 224 -26.577 -3.300 -5.535 1.00 0.00 H new ATOM 0 HG LEU A 224 -29.000 -2.687 -5.440 1.00 0.00 H new ATOM 0 HD11 LEU A 224 -29.680 -0.518 -4.443 1.00 0.00 H new ATOM 0 HD12 LEU A 224 -29.101 -1.668 -3.215 1.00 0.00 H new ATOM 0 HD13 LEU A 224 -28.051 -0.336 -3.752 1.00 0.00 H new ATOM 0 HD21 LEU A 224 -28.812 -0.591 -6.765 1.00 0.00 H new ATOM 0 HD22 LEU A 224 -27.124 -0.416 -6.230 1.00 0.00 H new ATOM 0 HD23 LEU A 224 -27.597 -1.798 -7.247 1.00 0.00 H new