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 167:sc= -0.706 USER MOD Set 1.2: A 207 CYS SG : rot -63:sc= 0.334 USER MOD Set 1.3: A 219 HIS : no HD1:sc= 0.00669 K(o=-0.52,f=-1.6) USER MOD Set 1.4: A 223 CYS SG : rot 88:sc= -0.153 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 :FLIP amide:sc= 0 F(o=-0.68,f=0) USER MOD Single : A 214 SER OG : rot 180:sc= 0.0116 USER MOD Single : A 215 HIS : no HD1:sc= -0.274 K(o=-0.27,f=-1) USER MOD Single : A 217 ASN : amide:sc= 0 X(o=0,f=0) 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 -8.771 6.576 -4.633 1.00 0.00 N ATOM 79 CA THR A 200 -9.661 7.067 -3.568 1.00 0.00 C ATOM 80 C THR A 200 -10.427 5.904 -2.917 1.00 0.00 C ATOM 81 O THR A 200 -10.819 4.961 -3.598 1.00 0.00 O ATOM 82 CB THR A 200 -10.647 8.149 -4.126 1.00 0.00 C ATOM 83 OG1 THR A 200 -11.446 8.700 -3.063 1.00 0.00 O ATOM 84 CG2 THR A 200 -11.570 7.610 -5.238 1.00 0.00 C ATOM 0 HA THR A 200 -9.047 7.535 -2.798 1.00 0.00 H new ATOM 0 HB THR A 200 -10.026 8.928 -4.569 1.00 0.00 H new ATOM 0 HG1 THR A 200 -12.055 9.375 -3.428 1.00 0.00 H new ATOM 0 HG21 THR A 200 -12.229 8.407 -5.582 1.00 0.00 H new ATOM 0 HG22 THR A 200 -10.965 7.253 -6.072 1.00 0.00 H new ATOM 0 HG23 THR A 200 -12.169 6.788 -4.847 1.00 0.00 H new ATOM 92 N LYS A 201 -10.602 5.964 -1.586 1.00 0.00 N ATOM 93 CA LYS A 201 -11.387 4.973 -0.828 1.00 0.00 C ATOM 94 C LYS A 201 -12.645 5.631 -0.284 1.00 0.00 C ATOM 95 O LYS A 201 -12.592 6.786 0.132 1.00 0.00 O ATOM 96 CB LYS A 201 -10.580 4.392 0.364 1.00 0.00 C ATOM 97 CG LYS A 201 -9.220 3.780 -0.008 1.00 0.00 C ATOM 98 CD LYS A 201 -8.570 3.037 1.179 1.00 0.00 C ATOM 99 CE LYS A 201 -7.293 2.286 0.776 1.00 0.00 C ATOM 100 NZ LYS A 201 -6.714 1.515 1.907 1.00 0.00 N ATOM 0 H LYS A 201 -10.203 6.701 -1.004 1.00 0.00 H new ATOM 0 HA LYS A 201 -11.637 4.159 -1.509 1.00 0.00 H new ATOM 0 HB2 LYS A 201 -10.417 5.185 1.094 1.00 0.00 H new ATOM 0 HB3 LYS A 201 -11.184 3.628 0.854 1.00 0.00 H new ATOM 0 HG2 LYS A 201 -9.350 3.088 -0.840 1.00 0.00 H new ATOM 0 HG3 LYS A 201 -8.550 4.569 -0.351 1.00 0.00 H new ATOM 0 HD2 LYS A 201 -8.333 3.753 1.966 1.00 0.00 H new ATOM 0 HD3 LYS A 201 -9.287 2.330 1.597 1.00 0.00 H new ATOM 0 HE2 LYS A 201 -7.517 1.607 -0.047 1.00 0.00 H new ATOM 0 HE3 LYS A 201 -6.555 2.999 0.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 201 -5.854 1.025 1.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 201 -6.475 2.164 2.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 201 -7.407 0.816 2.242 1.00 0.00 H new ATOM 114 N VAL A 202 -13.767 4.888 -0.250 1.00 0.00 N ATOM 115 CA VAL A 202 -15.050 5.395 0.311 1.00 0.00 C ATOM 116 C VAL A 202 -15.798 4.263 1.042 1.00 0.00 C ATOM 117 O VAL A 202 -15.382 3.098 0.986 1.00 0.00 O ATOM 118 CB VAL A 202 -15.987 6.080 -0.774 1.00 0.00 C ATOM 119 CG1 VAL A 202 -15.391 7.416 -1.286 1.00 0.00 C ATOM 120 CG2 VAL A 202 -16.288 5.132 -1.954 1.00 0.00 C ATOM 0 H VAL A 202 -13.819 3.932 -0.603 1.00 0.00 H new ATOM 0 HA VAL A 202 -14.790 6.178 1.023 1.00 0.00 H new ATOM 0 HB VAL A 202 -16.930 6.302 -0.275 1.00 0.00 H new ATOM 0 HG11 VAL A 202 -16.061 7.853 -2.026 1.00 0.00 H new ATOM 0 HG12 VAL A 202 -15.274 8.106 -0.450 1.00 0.00 H new ATOM 0 HG13 VAL A 202 -14.419 7.230 -1.742 1.00 0.00 H new ATOM 0 HG21 VAL A 202 -16.931 5.639 -2.673 1.00 0.00 H new ATOM 0 HG22 VAL A 202 -15.354 4.848 -2.440 1.00 0.00 H new ATOM 0 HG23 VAL A 202 -16.791 4.239 -1.584 1.00 0.00 H new ATOM 130 N ASP A 203 -16.872 4.641 1.764 1.00 0.00 N ATOM 131 CA ASP A 203 -17.727 3.707 2.539 1.00 0.00 C ATOM 132 C ASP A 203 -18.730 2.982 1.618 1.00 0.00 C ATOM 133 O ASP A 203 -19.162 3.539 0.603 1.00 0.00 O ATOM 134 CB ASP A 203 -18.484 4.470 3.672 1.00 0.00 C ATOM 135 CG ASP A 203 -19.508 5.504 3.152 1.00 0.00 C ATOM 136 OD1 ASP A 203 -19.086 6.513 2.545 1.00 0.00 O ATOM 137 OD2 ASP A 203 -20.729 5.312 3.347 1.00 0.00 O ATOM 0 H ASP A 203 -17.177 5.612 1.829 1.00 0.00 H new ATOM 0 HA ASP A 203 -17.080 2.957 2.994 1.00 0.00 H new ATOM 0 HB2 ASP A 203 -19.001 3.746 4.302 1.00 0.00 H new ATOM 0 HB3 ASP A 203 -17.756 4.979 4.303 1.00 0.00 H new ATOM 142 N CYS A 204 -19.042 1.716 1.954 1.00 0.00 N ATOM 143 CA CYS A 204 -20.026 0.892 1.222 1.00 0.00 C ATOM 144 C CYS A 204 -21.423 1.192 1.759 1.00 0.00 C ATOM 145 O CYS A 204 -21.788 0.658 2.800 1.00 0.00 O ATOM 146 CB CYS A 204 -19.669 -0.605 1.380 1.00 0.00 C ATOM 147 SG CYS A 204 -20.511 -1.781 0.266 1.00 0.00 S ATOM 0 H CYS A 204 -18.617 1.232 2.745 1.00 0.00 H new ATOM 0 HA CYS A 204 -20.005 1.131 0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 204 -18.594 -0.714 1.237 1.00 0.00 H new ATOM 0 HB3 CYS A 204 -19.885 -0.898 2.407 1.00 0.00 H new ATOM 0 HG CYS A 204 -19.912 -2.934 0.319 1.00 0.00 H new ATOM 152 N PRO A 205 -22.234 2.047 1.051 1.00 0.00 N ATOM 153 CA PRO A 205 -23.503 2.613 1.599 1.00 0.00 C ATOM 154 C PRO A 205 -24.515 1.544 2.087 1.00 0.00 C ATOM 155 O PRO A 205 -25.425 1.854 2.855 1.00 0.00 O ATOM 156 CB PRO A 205 -24.068 3.443 0.404 1.00 0.00 C ATOM 157 CG PRO A 205 -23.390 2.884 -0.807 1.00 0.00 C ATOM 158 CD PRO A 205 -22.005 2.525 -0.342 1.00 0.00 C ATOM 0 HA PRO A 205 -23.322 3.203 2.498 1.00 0.00 H new ATOM 0 HB2 PRO A 205 -25.151 3.344 0.331 1.00 0.00 H new ATOM 0 HB3 PRO A 205 -23.852 4.505 0.523 1.00 0.00 H new ATOM 0 HG2 PRO A 205 -23.918 2.010 -1.188 1.00 0.00 H new ATOM 0 HG3 PRO A 205 -23.359 3.615 -1.615 1.00 0.00 H new ATOM 0 HD2 PRO A 205 -21.557 1.751 -0.966 1.00 0.00 H new ATOM 0 HD3 PRO A 205 -21.335 3.384 -0.369 1.00 0.00 H new ATOM 166 N VAL A 206 -24.332 0.282 1.637 1.00 0.00 N ATOM 167 CA VAL A 206 -25.197 -0.841 2.022 1.00 0.00 C ATOM 168 C VAL A 206 -24.728 -1.491 3.357 1.00 0.00 C ATOM 169 O VAL A 206 -25.503 -1.569 4.309 1.00 0.00 O ATOM 170 CB VAL A 206 -25.269 -1.935 0.891 1.00 0.00 C ATOM 171 CG1 VAL A 206 -26.424 -2.941 1.156 1.00 0.00 C ATOM 172 CG2 VAL A 206 -25.390 -1.301 -0.524 1.00 0.00 C ATOM 0 H VAL A 206 -23.581 0.021 0.999 1.00 0.00 H new ATOM 0 HA VAL A 206 -26.196 -0.430 2.167 1.00 0.00 H new ATOM 0 HB VAL A 206 -24.329 -2.487 0.917 1.00 0.00 H new ATOM 0 HG11 VAL A 206 -26.449 -3.684 0.359 1.00 0.00 H new ATOM 0 HG12 VAL A 206 -26.261 -3.439 2.112 1.00 0.00 H new ATOM 0 HG13 VAL A 206 -27.373 -2.406 1.183 1.00 0.00 H new ATOM 0 HG21 VAL A 206 -25.437 -2.091 -1.274 1.00 0.00 H new ATOM 0 HG22 VAL A 206 -26.296 -0.697 -0.576 1.00 0.00 H new ATOM 0 HG23 VAL A 206 -24.522 -0.670 -0.715 1.00 0.00 H new ATOM 182 N CYS A 207 -23.447 -1.960 3.424 1.00 0.00 N ATOM 183 CA CYS A 207 -22.941 -2.754 4.593 1.00 0.00 C ATOM 184 C CYS A 207 -22.025 -1.919 5.515 1.00 0.00 C ATOM 185 O CYS A 207 -22.015 -2.131 6.724 1.00 0.00 O ATOM 186 CB CYS A 207 -22.213 -4.045 4.135 1.00 0.00 C ATOM 187 SG CYS A 207 -20.555 -3.803 3.411 1.00 0.00 S ATOM 0 H CYS A 207 -22.752 -1.806 2.694 1.00 0.00 H new ATOM 0 HA CYS A 207 -23.819 -3.041 5.171 1.00 0.00 H new ATOM 0 HB2 CYS A 207 -22.121 -4.712 4.992 1.00 0.00 H new ATOM 0 HB3 CYS A 207 -22.839 -4.553 3.401 1.00 0.00 H new ATOM 0 HG CYS A 207 -20.654 -3.092 2.327 1.00 0.00 H new ATOM 192 N GLY A 208 -21.248 -0.994 4.936 1.00 0.00 N ATOM 193 CA GLY A 208 -20.460 -0.025 5.712 1.00 0.00 C ATOM 194 C GLY A 208 -19.002 -0.414 5.904 1.00 0.00 C ATOM 195 O GLY A 208 -18.509 -0.457 7.036 1.00 0.00 O ATOM 0 H GLY A 208 -21.148 -0.896 3.926 1.00 0.00 H new ATOM 0 HA2 GLY A 208 -20.503 0.943 5.213 1.00 0.00 H new ATOM 0 HA3 GLY A 208 -20.922 0.100 6.691 1.00 0.00 H new ATOM 199 N VAL A 209 -18.305 -0.696 4.789 1.00 0.00 N ATOM 200 CA VAL A 209 -16.845 -0.982 4.788 1.00 0.00 C ATOM 201 C VAL A 209 -16.089 0.054 3.924 1.00 0.00 C ATOM 202 O VAL A 209 -16.597 0.501 2.886 1.00 0.00 O ATOM 203 CB VAL A 209 -16.529 -2.451 4.294 1.00 0.00 C ATOM 204 CG1 VAL A 209 -17.163 -3.508 5.234 1.00 0.00 C ATOM 205 CG2 VAL A 209 -16.987 -2.676 2.835 1.00 0.00 C ATOM 0 H VAL A 209 -18.729 -0.734 3.862 1.00 0.00 H new ATOM 0 HA VAL A 209 -16.498 -0.903 5.818 1.00 0.00 H new ATOM 0 HB VAL A 209 -15.446 -2.572 4.324 1.00 0.00 H new ATOM 0 HG11 VAL A 209 -16.928 -4.508 4.868 1.00 0.00 H new ATOM 0 HG12 VAL A 209 -16.763 -3.387 6.241 1.00 0.00 H new ATOM 0 HG13 VAL A 209 -18.245 -3.374 5.255 1.00 0.00 H new ATOM 0 HG21 VAL A 209 -16.752 -3.697 2.533 1.00 0.00 H new ATOM 0 HG22 VAL A 209 -18.062 -2.514 2.762 1.00 0.00 H new ATOM 0 HG23 VAL A 209 -16.470 -1.976 2.179 1.00 0.00 H new ATOM 215 N ASN A 210 -14.876 0.434 4.370 1.00 0.00 N ATOM 216 CA ASN A 210 -14.013 1.402 3.657 1.00 0.00 C ATOM 217 C ASN A 210 -12.995 0.651 2.777 1.00 0.00 C ATOM 218 O ASN A 210 -12.221 -0.175 3.284 1.00 0.00 O ATOM 219 CB ASN A 210 -13.277 2.319 4.668 1.00 0.00 C ATOM 220 CG ASN A 210 -12.446 3.432 4.005 1.00 0.00 C ATOM 221 OD1 ASN A 210 -12.961 4.034 2.936 1.00 0.00 O flip ATOM 222 ND2 ASN A 210 -11.371 3.786 4.485 1.00 0.00 N flip ATOM 0 H ASN A 210 -14.465 0.080 5.234 1.00 0.00 H new ATOM 0 HA ASN A 210 -14.639 2.026 3.019 1.00 0.00 H new ATOM 0 HB2 ASN A 210 -14.011 2.774 5.333 1.00 0.00 H new ATOM 0 HB3 ASN A 210 -12.620 1.708 5.288 1.00 0.00 H new ATOM 0 HD21 ASN A 210 -10.997 3.309 5.305 1.00 0.00 H new ATOM 0 HD22 ASN A 210 -10.853 4.557 4.063 1.00 0.00 H new ATOM 229 N ILE A 211 -13.015 0.937 1.459 1.00 0.00 N ATOM 230 CA ILE A 211 -12.150 0.262 0.451 1.00 0.00 C ATOM 231 C ILE A 211 -11.937 1.164 -0.786 1.00 0.00 C ATOM 232 O ILE A 211 -12.767 2.041 -1.042 1.00 0.00 O ATOM 233 CB ILE A 211 -12.719 -1.155 -0.013 1.00 0.00 C ATOM 234 CG1 ILE A 211 -14.238 -1.274 0.254 1.00 0.00 C ATOM 235 CG2 ILE A 211 -11.945 -2.330 0.627 1.00 0.00 C ATOM 236 CD1 ILE A 211 -14.865 -2.573 -0.174 1.00 0.00 C ATOM 0 H ILE A 211 -13.631 1.643 1.056 1.00 0.00 H new ATOM 0 HA ILE A 211 -11.195 0.084 0.946 1.00 0.00 H new ATOM 0 HB ILE A 211 -12.566 -1.217 -1.090 1.00 0.00 H new ATOM 0 HG12 ILE A 211 -14.415 -1.138 1.321 1.00 0.00 H new ATOM 0 HG13 ILE A 211 -14.746 -0.458 -0.260 1.00 0.00 H new ATOM 0 HG21 ILE A 211 -12.367 -3.274 0.283 1.00 0.00 H new ATOM 0 HG22 ILE A 211 -10.895 -2.275 0.338 1.00 0.00 H new ATOM 0 HG23 ILE A 211 -12.026 -2.271 1.712 1.00 0.00 H new ATOM 0 HD11 ILE A 211 -15.930 -2.556 0.056 1.00 0.00 H new ATOM 0 HD12 ILE A 211 -14.728 -2.707 -1.247 1.00 0.00 H new ATOM 0 HD13 ILE A 211 -14.392 -3.398 0.358 1.00 0.00 H new ATOM 248 N PRO A 212 -10.797 0.972 -1.565 1.00 0.00 N ATOM 249 CA PRO A 212 -10.505 1.752 -2.802 1.00 0.00 C ATOM 250 C PRO A 212 -11.590 1.639 -3.881 1.00 0.00 C ATOM 251 O PRO A 212 -12.326 0.661 -3.921 1.00 0.00 O ATOM 252 CB PRO A 212 -9.151 1.168 -3.304 1.00 0.00 C ATOM 253 CG PRO A 212 -9.015 -0.150 -2.611 1.00 0.00 C ATOM 254 CD PRO A 212 -9.677 0.030 -1.269 1.00 0.00 C ATOM 0 HA PRO A 212 -10.468 2.820 -2.587 1.00 0.00 H new ATOM 0 HB2 PRO A 212 -9.152 1.046 -4.387 1.00 0.00 H new ATOM 0 HB3 PRO A 212 -8.321 1.830 -3.058 1.00 0.00 H new ATOM 0 HG2 PRO A 212 -9.495 -0.945 -3.182 1.00 0.00 H new ATOM 0 HG3 PRO A 212 -7.967 -0.427 -2.498 1.00 0.00 H new ATOM 0 HD2 PRO A 212 -10.042 -0.916 -0.870 1.00 0.00 H new ATOM 0 HD3 PRO A 212 -8.988 0.443 -0.532 1.00 0.00 H new ATOM 262 N GLU A 213 -11.584 2.638 -4.786 1.00 0.00 N ATOM 263 CA GLU A 213 -12.636 2.916 -5.792 1.00 0.00 C ATOM 264 C GLU A 213 -13.100 1.678 -6.596 1.00 0.00 C ATOM 265 O GLU A 213 -14.295 1.547 -6.893 1.00 0.00 O ATOM 266 CB GLU A 213 -12.135 4.043 -6.725 1.00 0.00 C ATOM 267 CG GLU A 213 -10.802 3.733 -7.442 1.00 0.00 C ATOM 268 CD GLU A 213 -10.229 4.935 -8.203 1.00 0.00 C ATOM 269 OE1 GLU A 213 -9.565 5.787 -7.573 1.00 0.00 O ATOM 270 OE2 GLU A 213 -10.436 5.036 -9.434 1.00 0.00 O ATOM 0 H GLU A 213 -10.813 3.304 -4.841 1.00 0.00 H new ATOM 0 HA GLU A 213 -13.529 3.231 -5.252 1.00 0.00 H new ATOM 0 HB2 GLU A 213 -12.899 4.243 -7.476 1.00 0.00 H new ATOM 0 HB3 GLU A 213 -12.016 4.955 -6.141 1.00 0.00 H new ATOM 0 HG2 GLU A 213 -10.072 3.396 -6.707 1.00 0.00 H new ATOM 0 HG3 GLU A 213 -10.956 2.910 -8.140 1.00 0.00 H new ATOM 277 N SER A 214 -12.162 0.774 -6.897 1.00 0.00 N ATOM 278 CA SER A 214 -12.443 -0.472 -7.635 1.00 0.00 C ATOM 279 C SER A 214 -13.196 -1.489 -6.750 1.00 0.00 C ATOM 280 O SER A 214 -14.266 -2.001 -7.132 1.00 0.00 O ATOM 281 CB SER A 214 -11.115 -1.066 -8.149 1.00 0.00 C ATOM 282 OG SER A 214 -10.149 -1.143 -7.106 1.00 0.00 O ATOM 0 H SER A 214 -11.182 0.882 -6.637 1.00 0.00 H new ATOM 0 HA SER A 214 -13.089 -0.244 -8.483 1.00 0.00 H new ATOM 0 HB2 SER A 214 -11.292 -2.060 -8.558 1.00 0.00 H new ATOM 0 HB3 SER A 214 -10.729 -0.451 -8.962 1.00 0.00 H new ATOM 0 HG SER A 214 -9.318 -1.524 -7.458 1.00 0.00 H new ATOM 288 N HIS A 215 -12.645 -1.739 -5.539 1.00 0.00 N ATOM 289 CA HIS A 215 -13.171 -2.763 -4.614 1.00 0.00 C ATOM 290 C HIS A 215 -14.507 -2.304 -4.004 1.00 0.00 C ATOM 291 O HIS A 215 -15.385 -3.128 -3.732 1.00 0.00 O ATOM 292 CB HIS A 215 -12.117 -3.069 -3.504 1.00 0.00 C ATOM 293 CG HIS A 215 -12.382 -4.300 -2.645 1.00 0.00 C ATOM 294 ND1 HIS A 215 -11.520 -4.707 -1.650 1.00 0.00 N ATOM 295 CD2 HIS A 215 -13.406 -5.199 -2.621 1.00 0.00 C ATOM 296 CE1 HIS A 215 -11.996 -5.784 -1.058 1.00 0.00 C ATOM 297 NE2 HIS A 215 -13.140 -6.102 -1.626 1.00 0.00 N ATOM 0 H HIS A 215 -11.831 -1.240 -5.181 1.00 0.00 H new ATOM 0 HA HIS A 215 -13.359 -3.682 -5.170 1.00 0.00 H new ATOM 0 HB2 HIS A 215 -11.143 -3.186 -3.979 1.00 0.00 H new ATOM 0 HB3 HIS A 215 -12.049 -2.201 -2.848 1.00 0.00 H new ATOM 0 HD2 HIS A 215 -14.270 -5.199 -3.269 1.00 0.00 H new ATOM 0 HE1 HIS A 215 -11.526 -6.316 -0.244 1.00 0.00 H new ATOM 0 HE2 HIS A 215 -13.732 -6.892 -1.368 1.00 0.00 H new ATOM 306 N ILE A 216 -14.661 -0.982 -3.812 1.00 0.00 N ATOM 307 CA ILE A 216 -15.855 -0.407 -3.170 1.00 0.00 C ATOM 308 C ILE A 216 -17.033 -0.353 -4.144 1.00 0.00 C ATOM 309 O ILE A 216 -18.170 -0.621 -3.739 1.00 0.00 O ATOM 310 CB ILE A 216 -15.576 1.015 -2.560 1.00 0.00 C ATOM 311 CG1 ILE A 216 -16.771 1.506 -1.705 1.00 0.00 C ATOM 312 CG2 ILE A 216 -15.225 2.053 -3.634 1.00 0.00 C ATOM 313 CD1 ILE A 216 -17.050 0.642 -0.520 1.00 0.00 C ATOM 0 H ILE A 216 -13.968 -0.289 -4.095 1.00 0.00 H new ATOM 0 HA ILE A 216 -16.118 -1.069 -2.345 1.00 0.00 H new ATOM 0 HB ILE A 216 -14.706 0.907 -1.912 1.00 0.00 H new ATOM 0 HG12 ILE A 216 -16.571 2.522 -1.365 1.00 0.00 H new ATOM 0 HG13 ILE A 216 -17.662 1.549 -2.331 1.00 0.00 H new ATOM 0 HG21 ILE A 216 -15.041 3.018 -3.161 1.00 0.00 H new ATOM 0 HG22 ILE A 216 -14.330 1.735 -4.169 1.00 0.00 H new ATOM 0 HG23 ILE A 216 -16.054 2.145 -4.336 1.00 0.00 H new ATOM 0 HD11 ILE A 216 -17.899 1.045 0.032 1.00 0.00 H new ATOM 0 HD12 ILE A 216 -17.282 -0.369 -0.854 1.00 0.00 H new ATOM 0 HD13 ILE A 216 -16.174 0.619 0.128 1.00 0.00 H new ATOM 325 N ASN A 217 -16.752 -0.028 -5.426 1.00 0.00 N ATOM 326 CA ASN A 217 -17.789 0.006 -6.476 1.00 0.00 C ATOM 327 C ASN A 217 -18.405 -1.389 -6.631 1.00 0.00 C ATOM 328 O ASN A 217 -19.627 -1.535 -6.702 1.00 0.00 O ATOM 329 CB ASN A 217 -17.201 0.515 -7.814 1.00 0.00 C ATOM 330 CG ASN A 217 -18.256 0.650 -8.915 1.00 0.00 C ATOM 331 OD1 ASN A 217 -18.461 -0.261 -9.719 1.00 0.00 O ATOM 332 ND2 ASN A 217 -18.952 1.779 -8.940 1.00 0.00 N ATOM 0 H ASN A 217 -15.817 0.214 -5.756 1.00 0.00 H new ATOM 0 HA ASN A 217 -18.574 0.703 -6.183 1.00 0.00 H new ATOM 0 HB2 ASN A 217 -16.726 1.483 -7.652 1.00 0.00 H new ATOM 0 HB3 ASN A 217 -16.422 -0.170 -8.147 1.00 0.00 H new ATOM 0 HD21 ASN A 217 -19.682 1.913 -9.639 1.00 0.00 H new ATOM 0 HD22 ASN A 217 -18.757 2.514 -8.260 1.00 0.00 H new ATOM 339 N LYS A 218 -17.521 -2.411 -6.607 1.00 0.00 N ATOM 340 CA LYS A 218 -17.930 -3.820 -6.639 1.00 0.00 C ATOM 341 C LYS A 218 -18.714 -4.162 -5.353 1.00 0.00 C ATOM 342 O LYS A 218 -19.786 -4.757 -5.439 1.00 0.00 O ATOM 343 CB LYS A 218 -16.681 -4.754 -6.800 1.00 0.00 C ATOM 344 CG LYS A 218 -16.958 -6.156 -7.436 1.00 0.00 C ATOM 345 CD LYS A 218 -17.869 -7.097 -6.599 1.00 0.00 C ATOM 346 CE LYS A 218 -18.304 -8.365 -7.366 1.00 0.00 C ATOM 347 NZ LYS A 218 -17.162 -9.265 -7.682 1.00 0.00 N ATOM 0 H LYS A 218 -16.511 -2.276 -6.565 1.00 0.00 H new ATOM 0 HA LYS A 218 -18.579 -3.984 -7.499 1.00 0.00 H new ATOM 0 HB2 LYS A 218 -15.941 -4.238 -7.412 1.00 0.00 H new ATOM 0 HB3 LYS A 218 -16.233 -4.904 -5.817 1.00 0.00 H new ATOM 0 HG2 LYS A 218 -17.417 -6.009 -8.414 1.00 0.00 H new ATOM 0 HG3 LYS A 218 -16.004 -6.656 -7.603 1.00 0.00 H new ATOM 0 HD2 LYS A 218 -17.340 -7.392 -5.693 1.00 0.00 H new ATOM 0 HD3 LYS A 218 -18.757 -6.548 -6.285 1.00 0.00 H new ATOM 0 HE2 LYS A 218 -19.037 -8.910 -6.772 1.00 0.00 H new ATOM 0 HE3 LYS A 218 -18.798 -8.073 -8.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 218 -17.510 -10.099 -8.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 218 -16.473 -8.757 -8.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 218 -16.705 -9.569 -6.799 1.00 0.00 H new ATOM 361 N HIS A 219 -18.188 -3.751 -4.170 1.00 0.00 N ATOM 362 CA HIS A 219 -18.753 -4.171 -2.865 1.00 0.00 C ATOM 363 C HIS A 219 -20.175 -3.661 -2.701 1.00 0.00 C ATOM 364 O HIS A 219 -21.032 -4.407 -2.290 1.00 0.00 O ATOM 365 CB HIS A 219 -17.894 -3.704 -1.644 1.00 0.00 C ATOM 366 CG HIS A 219 -17.735 -4.763 -0.570 1.00 0.00 C ATOM 367 ND1 HIS A 219 -18.468 -4.803 0.627 1.00 0.00 N ATOM 368 CD2 HIS A 219 -16.855 -5.801 -0.573 1.00 0.00 C ATOM 369 CE1 HIS A 219 -17.977 -5.849 1.280 1.00 0.00 C ATOM 370 NE2 HIS A 219 -17.018 -6.471 0.597 1.00 0.00 N ATOM 0 H HIS A 219 -17.379 -3.134 -4.095 1.00 0.00 H new ATOM 0 HA HIS A 219 -18.746 -5.261 -2.875 1.00 0.00 H new ATOM 0 HB2 HIS A 219 -16.907 -3.407 -1.998 1.00 0.00 H new ATOM 0 HB3 HIS A 219 -18.354 -2.819 -1.204 1.00 0.00 H new ATOM 0 HD2 HIS A 219 -16.157 -6.046 -1.360 1.00 0.00 H new ATOM 0 HE1 HIS A 219 -18.317 -6.161 2.256 1.00 0.00 H new ATOM 0 HE2 HIS A 219 -16.501 -7.298 0.897 1.00 0.00 H new ATOM 378 N LEU A 220 -20.408 -2.381 -3.034 1.00 0.00 N ATOM 379 CA LEU A 220 -21.719 -1.748 -2.848 1.00 0.00 C ATOM 380 C LEU A 220 -22.717 -2.251 -3.898 1.00 0.00 C ATOM 381 O LEU A 220 -23.896 -2.360 -3.598 1.00 0.00 O ATOM 382 CB LEU A 220 -21.593 -0.189 -2.834 1.00 0.00 C ATOM 383 CG LEU A 220 -21.308 0.558 -4.197 1.00 0.00 C ATOM 384 CD1 LEU A 220 -22.610 0.877 -4.962 1.00 0.00 C ATOM 385 CD2 LEU A 220 -20.465 1.844 -3.987 1.00 0.00 C ATOM 0 H LEU A 220 -19.701 -1.764 -3.435 1.00 0.00 H new ATOM 0 HA LEU A 220 -22.111 -2.036 -1.873 1.00 0.00 H new ATOM 0 HB2 LEU A 220 -22.518 0.214 -2.422 1.00 0.00 H new ATOM 0 HB3 LEU A 220 -20.795 0.073 -2.140 1.00 0.00 H new ATOM 0 HG LEU A 220 -20.722 -0.128 -4.809 1.00 0.00 H new ATOM 0 HD11 LEU A 220 -22.369 1.390 -5.893 1.00 0.00 H new ATOM 0 HD12 LEU A 220 -23.137 -0.050 -5.185 1.00 0.00 H new ATOM 0 HD13 LEU A 220 -23.245 1.517 -4.349 1.00 0.00 H new ATOM 0 HD21 LEU A 220 -20.292 2.327 -4.949 1.00 0.00 H new ATOM 0 HD22 LEU A 220 -21.002 2.528 -3.329 1.00 0.00 H new ATOM 0 HD23 LEU A 220 -19.508 1.582 -3.535 1.00 0.00 H new ATOM 397 N ASP A 221 -22.212 -2.554 -5.112 1.00 0.00 N ATOM 398 CA ASP A 221 -23.024 -3.075 -6.233 1.00 0.00 C ATOM 399 C ASP A 221 -23.554 -4.477 -5.890 1.00 0.00 C ATOM 400 O ASP A 221 -24.758 -4.748 -5.971 1.00 0.00 O ATOM 401 CB ASP A 221 -22.160 -3.140 -7.522 1.00 0.00 C ATOM 402 CG ASP A 221 -22.979 -3.417 -8.792 1.00 0.00 C ATOM 403 OD1 ASP A 221 -23.537 -2.457 -9.364 1.00 0.00 O ATOM 404 OD2 ASP A 221 -23.061 -4.588 -9.225 1.00 0.00 O ATOM 0 H ASP A 221 -21.225 -2.444 -5.344 1.00 0.00 H new ATOM 0 HA ASP A 221 -23.869 -2.407 -6.401 1.00 0.00 H new ATOM 0 HB2 ASP A 221 -21.627 -2.197 -7.641 1.00 0.00 H new ATOM 0 HB3 ASP A 221 -21.407 -3.920 -7.407 1.00 0.00 H new ATOM 409 N SER A 222 -22.617 -5.349 -5.503 1.00 0.00 N ATOM 410 CA SER A 222 -22.901 -6.713 -5.053 1.00 0.00 C ATOM 411 C SER A 222 -23.806 -6.686 -3.806 1.00 0.00 C ATOM 412 O SER A 222 -24.799 -7.382 -3.749 1.00 0.00 O ATOM 413 CB SER A 222 -21.572 -7.457 -4.768 1.00 0.00 C ATOM 414 OG SER A 222 -21.797 -8.801 -4.372 1.00 0.00 O ATOM 0 H SER A 222 -21.623 -5.121 -5.494 1.00 0.00 H new ATOM 0 HA SER A 222 -23.433 -7.250 -5.838 1.00 0.00 H new ATOM 0 HB2 SER A 222 -20.947 -7.441 -5.661 1.00 0.00 H new ATOM 0 HB3 SER A 222 -21.023 -6.934 -3.985 1.00 0.00 H new ATOM 0 HG SER A 222 -20.938 -9.240 -4.202 1.00 0.00 H new ATOM 420 N CYS A 223 -23.465 -5.820 -2.844 1.00 0.00 N ATOM 421 CA CYS A 223 -24.222 -5.649 -1.581 1.00 0.00 C ATOM 422 C CYS A 223 -25.667 -5.141 -1.820 1.00 0.00 C ATOM 423 O CYS A 223 -26.581 -5.485 -1.069 1.00 0.00 O ATOM 424 CB CYS A 223 -23.461 -4.683 -0.646 1.00 0.00 C ATOM 425 SG CYS A 223 -22.054 -5.431 0.244 1.00 0.00 S ATOM 0 H CYS A 223 -22.651 -5.210 -2.913 1.00 0.00 H new ATOM 0 HA CYS A 223 -24.305 -6.629 -1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 223 -23.095 -3.842 -1.235 1.00 0.00 H new ATOM 0 HB3 CYS A 223 -24.162 -4.279 0.085 1.00 0.00 H new ATOM 0 HG CYS A 223 -20.980 -5.335 -0.483 1.00 0.00 H new ATOM 430 N LEU A 224 -25.848 -4.316 -2.868 1.00 0.00 N ATOM 431 CA LEU A 224 -27.158 -3.715 -3.221 1.00 0.00 C ATOM 432 C LEU A 224 -28.084 -4.786 -3.846 1.00 0.00 C ATOM 433 O LEU A 224 -29.313 -4.674 -3.787 1.00 0.00 O ATOM 434 CB LEU A 224 -26.905 -2.505 -4.185 1.00 0.00 C ATOM 435 CG LEU A 224 -28.097 -1.517 -4.483 1.00 0.00 C ATOM 436 CD1 LEU A 224 -27.576 -0.098 -4.822 1.00 0.00 C ATOM 437 CD2 LEU A 224 -29.023 -2.029 -5.620 1.00 0.00 C ATOM 0 H LEU A 224 -25.093 -4.044 -3.497 1.00 0.00 H new ATOM 0 HA LEU A 224 -27.666 -3.344 -2.331 1.00 0.00 H new ATOM 0 HB2 LEU A 224 -26.084 -1.919 -3.772 1.00 0.00 H new ATOM 0 HB3 LEU A 224 -26.562 -2.907 -5.138 1.00 0.00 H new ATOM 0 HG LEU A 224 -28.691 -1.469 -3.571 1.00 0.00 H new ATOM 0 HD11 LEU A 224 -28.420 0.561 -5.023 1.00 0.00 H new ATOM 0 HD12 LEU A 224 -27.005 0.291 -3.979 1.00 0.00 H new ATOM 0 HD13 LEU A 224 -26.936 -0.146 -5.703 1.00 0.00 H new ATOM 0 HD21 LEU A 224 -29.827 -1.312 -5.785 1.00 0.00 H new ATOM 0 HD22 LEU A 224 -28.445 -2.143 -6.537 1.00 0.00 H new ATOM 0 HD23 LEU A 224 -29.448 -2.992 -5.337 1.00 0.00 H new