USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 205 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 Single : A 10 LYS NZ :NH3+ -144:sc= 0.00397 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 21 THR OG1 : rot 128:sc= 0.0595 USER MOD Single : A 22 ASN : amide:sc= 0.122 X(o=0.12,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N LEU A 6 4.680 -10.208 10.510 1.00 0.00 N ATOM 84 CA LEU A 6 3.321 -10.713 10.284 1.00 0.00 C ATOM 85 C LEU A 6 2.429 -9.669 9.584 1.00 0.00 C ATOM 86 O LEU A 6 1.643 -10.023 8.705 1.00 0.00 O ATOM 87 CB LEU A 6 2.734 -11.196 11.621 1.00 0.00 C ATOM 88 CG LEU A 6 3.461 -12.435 12.192 1.00 0.00 C ATOM 89 CD1 LEU A 6 2.965 -12.721 13.609 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.275 -13.689 11.323 1.00 0.00 C ATOM 0 HA LEU A 6 3.362 -11.562 9.601 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.786 -10.385 12.348 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.679 -11.433 11.483 1.00 0.00 H new ATOM 0 HG LEU A 6 4.525 -12.201 12.201 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.481 -13.595 14.006 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.167 -11.860 14.246 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.892 -12.912 13.587 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.808 -14.526 11.774 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.214 -13.929 11.253 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.671 -13.502 10.325 1.00 0.00 H new ATOM 102 N GLU A 7 2.561 -8.382 9.923 1.00 0.00 N ATOM 103 CA GLU A 7 1.855 -7.269 9.268 1.00 0.00 C ATOM 104 C GLU A 7 2.431 -6.898 7.882 1.00 0.00 C ATOM 105 O GLU A 7 1.908 -5.982 7.246 1.00 0.00 O ATOM 106 CB GLU A 7 1.821 -6.017 10.168 1.00 0.00 C ATOM 107 CG GLU A 7 0.770 -6.092 11.284 1.00 0.00 C ATOM 108 CD GLU A 7 0.489 -4.692 11.872 1.00 0.00 C ATOM 109 OE1 GLU A 7 1.445 -3.962 12.232 1.00 0.00 O ATOM 110 OE2 GLU A 7 -0.697 -4.288 11.946 1.00 0.00 O ATOM 0 H GLU A 7 3.175 -8.075 10.677 1.00 0.00 H new ATOM 0 HA GLU A 7 0.839 -7.631 9.106 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.805 -5.874 10.615 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.622 -5.141 9.551 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.153 -6.518 10.891 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.118 -6.759 12.073 1.00 0.00 H new ATOM 117 N LEU A 8 3.459 -7.580 7.356 1.00 0.00 N ATOM 118 CA LEU A 8 4.002 -7.288 6.018 1.00 0.00 C ATOM 119 C LEU A 8 2.916 -7.264 4.931 1.00 0.00 C ATOM 120 O LEU A 8 2.990 -6.435 4.030 1.00 0.00 O ATOM 121 CB LEU A 8 5.116 -8.275 5.628 1.00 0.00 C ATOM 122 CG LEU A 8 6.384 -8.248 6.498 1.00 0.00 C ATOM 123 CD1 LEU A 8 7.404 -9.276 5.981 1.00 0.00 C ATOM 124 CD2 LEU A 8 7.054 -6.874 6.579 1.00 0.00 C ATOM 0 H LEU A 8 3.934 -8.342 7.839 1.00 0.00 H new ATOM 0 HA LEU A 8 4.429 -6.287 6.082 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.704 -9.284 5.654 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.405 -8.075 4.596 1.00 0.00 H new ATOM 0 HG LEU A 8 6.055 -8.499 7.506 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.297 -9.248 6.605 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.966 -10.274 6.019 1.00 0.00 H new ATOM 0 HD13 LEU A 8 7.672 -9.037 4.952 1.00 0.00 H new ATOM 0 HD21 LEU A 8 7.940 -6.938 7.210 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.343 -6.551 5.579 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.356 -6.153 7.006 1.00 0.00 H new ATOM 136 N ASP A 9 1.882 -8.108 5.021 1.00 0.00 N ATOM 137 CA ASP A 9 0.731 -8.108 4.104 1.00 0.00 C ATOM 138 C ASP A 9 -0.114 -6.817 4.203 1.00 0.00 C ATOM 139 O ASP A 9 -0.610 -6.319 3.188 1.00 0.00 O ATOM 140 CB ASP A 9 -0.137 -9.347 4.369 1.00 0.00 C ATOM 141 CG ASP A 9 0.439 -10.595 3.681 1.00 0.00 C ATOM 142 OD1 ASP A 9 1.284 -11.298 4.288 1.00 0.00 O ATOM 143 OD2 ASP A 9 0.043 -10.882 2.525 1.00 0.00 O ATOM 0 H ASP A 9 1.818 -8.824 5.745 1.00 0.00 H new ATOM 0 HA ASP A 9 1.121 -8.141 3.087 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.206 -9.521 5.443 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.150 -9.167 4.009 1.00 0.00 H new ATOM 148 N LYS A 10 -0.263 -6.249 5.410 1.00 0.00 N ATOM 149 CA LYS A 10 -0.943 -4.966 5.674 1.00 0.00 C ATOM 150 C LYS A 10 -0.138 -3.825 5.041 1.00 0.00 C ATOM 151 O LYS A 10 -0.691 -3.005 4.306 1.00 0.00 O ATOM 152 CB LYS A 10 -1.170 -4.818 7.200 1.00 0.00 C ATOM 153 CG LYS A 10 -1.716 -3.474 7.728 1.00 0.00 C ATOM 154 CD LYS A 10 -0.623 -2.406 7.930 1.00 0.00 C ATOM 155 CE LYS A 10 -1.078 -1.217 8.789 1.00 0.00 C ATOM 156 NZ LYS A 10 -0.886 -1.455 10.246 1.00 0.00 N ATOM 0 H LYS A 10 0.098 -6.683 6.259 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.930 -4.931 5.212 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.859 -5.603 7.512 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.220 -5.011 7.698 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.461 -3.093 7.029 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.226 -3.645 8.676 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.245 -2.870 8.398 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.302 -2.038 6.956 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.522 -0.327 8.494 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.131 -1.015 8.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.668 -1.018 10.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.871 -2.478 10.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.015 -1.035 10.551 1.00 0.00 H new ATOM 170 N TRP A 11 1.176 -3.793 5.280 1.00 0.00 N ATOM 171 CA TRP A 11 2.090 -2.791 4.711 1.00 0.00 C ATOM 172 C TRP A 11 2.310 -2.925 3.198 1.00 0.00 C ATOM 173 O TRP A 11 2.507 -1.914 2.522 1.00 0.00 O ATOM 174 CB TRP A 11 3.426 -2.829 5.452 1.00 0.00 C ATOM 175 CG TRP A 11 3.336 -2.383 6.878 1.00 0.00 C ATOM 176 CD1 TRP A 11 3.356 -3.183 7.966 1.00 0.00 C ATOM 177 CD2 TRP A 11 3.186 -1.023 7.381 1.00 0.00 C ATOM 178 NE1 TRP A 11 3.201 -2.416 9.108 1.00 0.00 N ATOM 179 CE2 TRP A 11 3.093 -1.076 8.804 1.00 0.00 C ATOM 180 CE3 TRP A 11 3.119 0.249 6.773 1.00 0.00 C ATOM 181 CZ2 TRP A 11 2.929 0.076 9.587 1.00 0.00 C ATOM 182 CZ3 TRP A 11 2.974 1.415 7.553 1.00 0.00 C ATOM 183 CH2 TRP A 11 2.872 1.331 8.954 1.00 0.00 C ATOM 0 H TRP A 11 1.644 -4.470 5.882 1.00 0.00 H new ATOM 0 HA TRP A 11 1.607 -1.824 4.850 1.00 0.00 H new ATOM 0 HB2 TRP A 11 3.819 -3.845 5.423 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.141 -2.196 4.927 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.475 -4.256 7.948 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.171 -2.795 10.055 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.179 0.330 5.698 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.848 0.001 10.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.941 2.381 7.071 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.750 2.229 9.542 1.00 0.00 H new ATOM 194 N ALA A 12 2.221 -4.137 2.647 1.00 0.00 N ATOM 195 CA ALA A 12 2.321 -4.401 1.209 1.00 0.00 C ATOM 196 C ALA A 12 1.286 -3.587 0.417 1.00 0.00 C ATOM 197 O ALA A 12 1.631 -2.926 -0.562 1.00 0.00 O ATOM 198 CB ALA A 12 2.200 -5.906 0.937 1.00 0.00 C ATOM 0 H ALA A 12 2.074 -4.982 3.200 1.00 0.00 H new ATOM 0 HA ALA A 12 3.303 -4.077 0.864 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.276 -6.089 -0.135 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.001 -6.435 1.453 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.237 -6.265 1.299 1.00 0.00 H new ATOM 204 N SER A 13 0.028 -3.575 0.870 1.00 0.00 N ATOM 205 CA SER A 13 -1.031 -2.753 0.268 1.00 0.00 C ATOM 206 C SER A 13 -0.852 -1.247 0.525 1.00 0.00 C ATOM 207 O SER A 13 -1.261 -0.443 -0.314 1.00 0.00 O ATOM 208 CB SER A 13 -2.412 -3.201 0.775 1.00 0.00 C ATOM 209 OG SER A 13 -3.167 -3.775 -0.282 1.00 0.00 O ATOM 0 H SER A 13 -0.286 -4.134 1.663 1.00 0.00 H new ATOM 0 HA SER A 13 -0.959 -2.906 -0.809 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.293 -3.926 1.580 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.948 -2.348 1.191 1.00 0.00 H new ATOM 0 HG SER A 13 -4.042 -4.057 0.057 1.00 0.00 H new ATOM 215 N LEU A 14 -0.224 -0.839 1.640 1.00 0.00 N ATOM 216 CA LEU A 14 0.037 0.568 1.958 1.00 0.00 C ATOM 217 C LEU A 14 0.990 1.206 0.938 1.00 0.00 C ATOM 218 O LEU A 14 0.634 2.215 0.332 1.00 0.00 O ATOM 219 CB LEU A 14 0.523 0.705 3.415 1.00 0.00 C ATOM 220 CG LEU A 14 0.918 2.155 3.772 1.00 0.00 C ATOM 221 CD1 LEU A 14 0.468 2.517 5.187 1.00 0.00 C ATOM 222 CD2 LEU A 14 2.433 2.379 3.662 1.00 0.00 C ATOM 0 H LEU A 14 0.119 -1.486 2.351 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.895 1.128 1.880 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.264 0.369 4.090 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.379 0.049 3.572 1.00 0.00 H new ATOM 0 HG LEU A 14 0.413 2.798 3.051 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.760 3.543 5.410 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.616 2.424 5.259 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.938 1.842 5.902 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.668 3.411 3.921 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.951 1.706 4.346 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.757 2.179 2.641 1.00 0.00 H new ATOM 234 N TRP A 15 2.182 0.640 0.714 1.00 0.00 N ATOM 235 CA TRP A 15 3.092 1.192 -0.297 1.00 0.00 C ATOM 236 C TRP A 15 2.553 0.978 -1.723 1.00 0.00 C ATOM 237 O TRP A 15 2.740 1.833 -2.589 1.00 0.00 O ATOM 238 CB TRP A 15 4.512 0.646 -0.123 1.00 0.00 C ATOM 239 CG TRP A 15 4.750 -0.712 -0.695 1.00 0.00 C ATOM 240 CD1 TRP A 15 4.702 -1.878 -0.017 1.00 0.00 C ATOM 241 CD2 TRP A 15 5.014 -1.059 -2.085 1.00 0.00 C ATOM 242 NE1 TRP A 15 4.938 -2.924 -0.894 1.00 0.00 N ATOM 243 CE2 TRP A 15 5.093 -2.476 -2.190 1.00 0.00 C ATOM 244 CE3 TRP A 15 5.147 -0.311 -3.274 1.00 0.00 C ATOM 245 CZ2 TRP A 15 5.283 -3.125 -3.419 1.00 0.00 C ATOM 246 CZ3 TRP A 15 5.344 -0.949 -4.512 1.00 0.00 C ATOM 247 CH2 TRP A 15 5.409 -2.353 -4.588 1.00 0.00 C ATOM 0 H TRP A 15 2.534 -0.181 1.206 1.00 0.00 H new ATOM 0 HA TRP A 15 3.145 2.270 -0.144 1.00 0.00 H new ATOM 0 HB2 TRP A 15 5.211 1.344 -0.585 1.00 0.00 H new ATOM 0 HB3 TRP A 15 4.745 0.619 0.941 1.00 0.00 H new ATOM 0 HD1 TRP A 15 4.510 -1.979 1.041 1.00 0.00 H new ATOM 0 HE1 TRP A 15 4.991 -3.904 -0.616 1.00 0.00 H new ATOM 0 HE3 TRP A 15 5.097 0.767 -3.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.332 -4.203 -3.467 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.446 -0.358 -5.410 1.00 0.00 H new ATOM 0 HH2 TRP A 15 5.555 -2.837 -5.542 1.00 0.00 H new ATOM 258 N ASN A 16 1.828 -0.120 -1.977 1.00 0.00 N ATOM 259 CA ASN A 16 1.179 -0.369 -3.268 1.00 0.00 C ATOM 260 C ASN A 16 0.103 0.680 -3.621 1.00 0.00 C ATOM 261 O ASN A 16 -0.054 1.007 -4.797 1.00 0.00 O ATOM 262 CB ASN A 16 0.601 -1.791 -3.273 1.00 0.00 C ATOM 263 CG ASN A 16 0.008 -2.178 -4.615 1.00 0.00 C ATOM 264 OD1 ASN A 16 -1.171 -2.001 -4.886 1.00 0.00 O ATOM 265 ND2 ASN A 16 0.814 -2.736 -5.486 1.00 0.00 N ATOM 0 H ASN A 16 1.676 -0.860 -1.292 1.00 0.00 H new ATOM 0 HA ASN A 16 1.936 -0.277 -4.046 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.387 -2.499 -3.010 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.168 -1.869 -2.505 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.459 -3.026 -6.397 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.796 -2.880 -5.252 1.00 0.00 H new ATOM 272 N TRP A 17 -0.595 1.266 -2.636 1.00 0.00 N ATOM 273 CA TRP A 17 -1.559 2.349 -2.881 1.00 0.00 C ATOM 274 C TRP A 17 -0.943 3.534 -3.638 1.00 0.00 C ATOM 275 O TRP A 17 -1.585 4.068 -4.537 1.00 0.00 O ATOM 276 CB TRP A 17 -2.258 2.806 -1.594 1.00 0.00 C ATOM 277 CG TRP A 17 -2.715 4.239 -1.588 1.00 0.00 C ATOM 278 CD1 TRP A 17 -3.658 4.792 -2.390 1.00 0.00 C ATOM 279 CD2 TRP A 17 -2.144 5.346 -0.832 1.00 0.00 C ATOM 280 NE1 TRP A 17 -3.752 6.146 -2.127 1.00 0.00 N ATOM 281 CE2 TRP A 17 -2.834 6.543 -1.181 1.00 0.00 C ATOM 282 CE3 TRP A 17 -1.071 5.462 0.072 1.00 0.00 C ATOM 283 CZ2 TRP A 17 -2.504 7.791 -0.629 1.00 0.00 C ATOM 284 CZ3 TRP A 17 -0.747 6.703 0.655 1.00 0.00 C ATOM 285 CH2 TRP A 17 -1.459 7.864 0.308 1.00 0.00 C ATOM 0 H TRP A 17 -0.508 1.005 -1.654 1.00 0.00 H new ATOM 0 HA TRP A 17 -2.323 1.925 -3.532 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.123 2.165 -1.422 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -1.577 2.655 -0.756 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -4.245 4.257 -3.122 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -4.419 6.773 -2.578 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -0.488 4.588 0.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -3.044 8.680 -0.920 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 0.056 6.763 1.375 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -1.204 8.811 0.761 1.00 0.00 H new ATOM 296 N PHE A 18 0.312 3.904 -3.369 1.00 0.00 N ATOM 297 CA PHE A 18 1.019 4.971 -4.092 1.00 0.00 C ATOM 298 C PHE A 18 1.101 4.724 -5.609 1.00 0.00 C ATOM 299 O PHE A 18 1.311 5.662 -6.376 1.00 0.00 O ATOM 300 CB PHE A 18 2.433 5.145 -3.523 1.00 0.00 C ATOM 301 CG PHE A 18 2.491 5.672 -2.107 1.00 0.00 C ATOM 302 CD1 PHE A 18 2.273 4.788 -1.038 1.00 0.00 C ATOM 303 CD2 PHE A 18 2.798 7.020 -1.848 1.00 0.00 C ATOM 304 CE1 PHE A 18 2.389 5.232 0.290 1.00 0.00 C ATOM 305 CE2 PHE A 18 2.905 7.472 -0.520 1.00 0.00 C ATOM 306 CZ PHE A 18 2.713 6.576 0.549 1.00 0.00 C ATOM 0 H PHE A 18 0.873 3.469 -2.637 1.00 0.00 H new ATOM 0 HA PHE A 18 0.437 5.881 -3.947 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.943 4.183 -3.558 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.988 5.824 -4.170 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.014 3.759 -1.238 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.951 7.707 -2.667 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.230 4.545 1.108 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.135 8.508 -0.320 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.814 6.921 1.568 1.00 0.00 H new ATOM 316 N ASN A 19 0.975 3.471 -6.051 1.00 0.00 N ATOM 317 CA ASN A 19 0.928 3.105 -7.463 1.00 0.00 C ATOM 318 C ASN A 19 -0.455 3.426 -8.080 1.00 0.00 C ATOM 319 O ASN A 19 -0.533 4.153 -9.074 1.00 0.00 O ATOM 320 CB ASN A 19 1.327 1.622 -7.570 1.00 0.00 C ATOM 321 CG ASN A 19 1.910 1.273 -8.931 1.00 0.00 C ATOM 322 OD1 ASN A 19 1.396 1.643 -9.977 1.00 0.00 O ATOM 323 ND2 ASN A 19 3.010 0.553 -8.966 1.00 0.00 N ATOM 0 H ASN A 19 0.902 2.670 -5.424 1.00 0.00 H new ATOM 0 HA ASN A 19 1.633 3.696 -8.048 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.057 1.389 -6.795 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.452 0.999 -7.382 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.430 0.306 -9.862 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.443 0.241 -8.097 1.00 0.00 H new ATOM 330 N ILE A 20 -1.554 2.979 -7.445 1.00 0.00 N ATOM 331 CA ILE A 20 -2.938 3.222 -7.907 1.00 0.00 C ATOM 332 C ILE A 20 -3.459 4.635 -7.597 1.00 0.00 C ATOM 333 O ILE A 20 -4.319 5.134 -8.319 1.00 0.00 O ATOM 334 CB ILE A 20 -3.915 2.123 -7.437 1.00 0.00 C ATOM 335 CG1 ILE A 20 -5.260 2.181 -8.208 1.00 0.00 C ATOM 336 CG2 ILE A 20 -4.166 2.183 -5.924 1.00 0.00 C ATOM 337 CD1 ILE A 20 -5.659 0.837 -8.826 1.00 0.00 C ATOM 0 H ILE A 20 -1.508 2.432 -6.585 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.890 3.165 -8.994 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.434 1.170 -7.660 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.047 2.509 -7.529 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.187 2.929 -8.997 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.859 1.392 -5.638 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.223 2.049 -5.393 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.594 3.151 -5.664 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.608 0.945 -9.351 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.890 0.517 -9.529 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.763 0.091 -8.038 1.00 0.00 H new ATOM 349 N THR A 21 -2.908 5.345 -6.607 1.00 0.00 N ATOM 350 CA THR A 21 -3.274 6.745 -6.311 1.00 0.00 C ATOM 351 C THR A 21 -3.085 7.655 -7.528 1.00 0.00 C ATOM 352 O THR A 21 -3.798 8.646 -7.679 1.00 0.00 O ATOM 353 CB THR A 21 -2.530 7.289 -5.080 1.00 0.00 C ATOM 354 OG1 THR A 21 -3.311 8.272 -4.434 1.00 0.00 O ATOM 355 CG2 THR A 21 -1.166 7.897 -5.388 1.00 0.00 C ATOM 0 H THR A 21 -2.193 4.969 -5.984 1.00 0.00 H new ATOM 0 HA THR A 21 -4.337 6.745 -6.069 1.00 0.00 H new ATOM 0 HB THR A 21 -2.363 6.421 -4.442 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.385 8.057 -3.481 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.711 8.256 -4.465 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.524 7.141 -5.839 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.287 8.730 -6.080 1.00 0.00 H new ATOM 363 N ASN A 22 -2.162 7.292 -8.429 1.00 0.00 N ATOM 364 CA ASN A 22 -1.946 7.998 -9.682 1.00 0.00 C ATOM 365 C ASN A 22 -3.127 7.822 -10.650 1.00 0.00 C ATOM 366 O ASN A 22 -3.433 8.761 -11.369 1.00 0.00 O ATOM 367 CB ASN A 22 -0.642 7.529 -10.344 1.00 0.00 C ATOM 368 CG ASN A 22 0.567 7.681 -9.439 1.00 0.00 C ATOM 369 OD1 ASN A 22 0.901 8.758 -8.968 1.00 0.00 O ATOM 370 ND2 ASN A 22 1.251 6.596 -9.162 1.00 0.00 N ATOM 0 H ASN A 22 -1.543 6.492 -8.300 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.867 9.060 -9.448 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.743 6.483 -10.634 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.479 8.099 -11.259 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.066 6.649 -8.551 1.00 0.00 H new ATOM 0 HD22 ASN A 22 0.968 5.700 -9.558 1.00 0.00 H new ATOM 377 N TRP A 23 -3.799 6.661 -10.665 1.00 0.00 N ATOM 378 CA TRP A 23 -4.914 6.321 -11.559 1.00 0.00 C ATOM 379 C TRP A 23 -6.138 7.181 -11.269 1.00 0.00 C ATOM 380 O TRP A 23 -6.596 7.922 -12.135 1.00 0.00 O ATOM 381 CB TRP A 23 -5.294 4.839 -11.437 1.00 0.00 C ATOM 382 CG TRP A 23 -4.273 3.852 -11.911 1.00 0.00 C ATOM 383 CD1 TRP A 23 -3.010 3.725 -11.450 1.00 0.00 C ATOM 384 CD2 TRP A 23 -4.430 2.827 -12.934 1.00 0.00 C ATOM 385 NE1 TRP A 23 -2.362 2.716 -12.140 1.00 0.00 N ATOM 386 CE2 TRP A 23 -3.195 2.130 -13.073 1.00 0.00 C ATOM 387 CE3 TRP A 23 -5.503 2.416 -13.749 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -3.026 1.087 -13.998 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -5.352 1.366 -14.674 1.00 0.00 C ATOM 390 CH2 TRP A 23 -4.115 0.706 -14.805 1.00 0.00 C ATOM 0 H TRP A 23 -3.569 5.900 -10.026 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.576 6.518 -12.576 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.515 4.627 -10.391 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -6.215 4.675 -11.997 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.572 4.321 -10.662 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.393 2.440 -11.980 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.457 2.915 -13.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.074 0.584 -14.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.189 1.065 -15.286 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.002 -0.092 -15.524 1.00 0.00 H new ATOM 401 N LEU A 24 -6.651 7.100 -10.039 1.00 0.00 N ATOM 402 CA LEU A 24 -7.753 7.927 -9.551 1.00 0.00 C ATOM 403 C LEU A 24 -7.471 9.428 -9.736 1.00 0.00 C ATOM 404 O LEU A 24 -8.287 10.129 -10.329 1.00 0.00 O ATOM 405 CB LEU A 24 -8.155 7.538 -8.116 1.00 0.00 C ATOM 406 CG LEU A 24 -6.995 7.334 -7.113 1.00 0.00 C ATOM 407 CD1 LEU A 24 -7.092 8.297 -5.935 1.00 0.00 C ATOM 408 CD2 LEU A 24 -6.980 5.885 -6.627 1.00 0.00 C ATOM 0 H LEU A 24 -6.303 6.443 -9.341 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.628 7.724 -10.169 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.815 8.312 -7.724 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.735 6.616 -8.161 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.059 7.549 -7.628 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.260 8.123 -5.253 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.053 9.323 -6.300 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.033 8.135 -5.409 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.161 5.747 -5.921 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.926 5.656 -6.136 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.842 5.217 -7.478 1.00 0.00 H new ATOM 420 N TRP A 25 -6.312 9.932 -9.298 1.00 0.00 N ATOM 421 CA TRP A 25 -5.917 11.329 -9.531 1.00 0.00 C ATOM 422 C TRP A 25 -5.797 11.696 -11.026 1.00 0.00 C ATOM 423 O TRP A 25 -6.152 12.813 -11.409 1.00 0.00 O ATOM 424 CB TRP A 25 -4.615 11.607 -8.777 1.00 0.00 C ATOM 425 CG TRP A 25 -3.914 12.875 -9.145 1.00 0.00 C ATOM 426 CD1 TRP A 25 -4.340 14.135 -8.899 1.00 0.00 C ATOM 427 CD2 TRP A 25 -2.672 13.005 -9.893 1.00 0.00 C ATOM 428 NE1 TRP A 25 -3.440 15.035 -9.446 1.00 0.00 N ATOM 429 CE2 TRP A 25 -2.391 14.390 -10.071 1.00 0.00 C ATOM 430 CE3 TRP A 25 -1.763 12.079 -10.448 1.00 0.00 C ATOM 431 CZ2 TRP A 25 -1.256 14.838 -10.763 1.00 0.00 C ATOM 432 CZ3 TRP A 25 -0.614 12.516 -11.135 1.00 0.00 C ATOM 433 CH2 TRP A 25 -0.360 13.892 -11.293 1.00 0.00 C ATOM 0 H TRP A 25 -5.625 9.389 -8.776 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.713 11.969 -9.149 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -4.832 11.630 -7.709 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -3.933 10.774 -8.946 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.239 14.398 -8.361 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -3.540 16.049 -9.394 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.951 11.021 -10.344 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.073 15.895 -10.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.076 11.792 -11.543 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.523 14.221 -11.821 1.00 0.00 H new ATOM 444 N TYR A 26 -5.349 10.776 -11.890 1.00 0.00 N ATOM 445 CA TYR A 26 -5.288 10.966 -13.343 1.00 0.00 C ATOM 446 C TYR A 26 -6.688 11.181 -13.955 1.00 0.00 C ATOM 447 O TYR A 26 -6.884 12.142 -14.706 1.00 0.00 O ATOM 448 CB TYR A 26 -4.549 9.789 -14.010 1.00 0.00 C ATOM 449 CG TYR A 26 -4.961 9.460 -15.431 1.00 0.00 C ATOM 450 CD1 TYR A 26 -4.466 10.200 -16.520 1.00 0.00 C ATOM 451 CD2 TYR A 26 -5.871 8.406 -15.648 1.00 0.00 C ATOM 452 CE1 TYR A 26 -4.876 9.880 -17.830 1.00 0.00 C ATOM 453 CE2 TYR A 26 -6.275 8.077 -16.955 1.00 0.00 C ATOM 454 CZ TYR A 26 -5.779 8.814 -18.052 1.00 0.00 C ATOM 455 OH TYR A 26 -6.182 8.498 -19.313 1.00 0.00 O ATOM 0 H TYR A 26 -5.012 9.861 -11.591 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.721 11.876 -13.538 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -3.481 10.008 -14.005 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.696 8.900 -13.396 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -3.773 11.012 -16.353 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.260 7.849 -14.808 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.500 10.450 -18.667 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.964 7.261 -17.119 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.801 7.739 -19.278 1.00 0.00 H new ATOM 465 N ILE A 27 -7.665 10.307 -13.654 1.00 0.00 N ATOM 466 CA ILE A 27 -9.034 10.420 -14.196 1.00 0.00 C ATOM 467 C ILE A 27 -9.857 11.570 -13.578 1.00 0.00 C ATOM 468 O ILE A 27 -10.761 12.084 -14.245 1.00 0.00 O ATOM 469 CB ILE A 27 -9.830 9.096 -14.115 1.00 0.00 C ATOM 470 CG1 ILE A 27 -9.951 8.538 -12.684 1.00 0.00 C ATOM 471 CG2 ILE A 27 -9.249 8.033 -15.057 1.00 0.00 C ATOM 472 CD1 ILE A 27 -10.977 7.410 -12.536 1.00 0.00 C ATOM 0 H ILE A 27 -7.531 9.508 -13.034 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.879 10.660 -15.248 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.840 9.343 -14.441 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.975 8.171 -12.365 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.222 9.351 -12.010 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.832 7.116 -14.975 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.288 8.397 -16.084 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -8.214 7.830 -14.783 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -11.001 7.073 -11.500 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.963 7.776 -12.821 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.698 6.577 -13.182 1.00 0.00 H new ATOM 484 N LYS A 28 -9.556 11.986 -12.339 1.00 0.00 N ATOM 485 CA LYS A 28 -10.170 13.141 -11.644 1.00 0.00 C ATOM 486 C LYS A 28 -10.033 14.459 -12.429 1.00 0.00 C ATOM 487 O LYS A 28 -8.898 14.854 -12.784 1.00 0.00 O ATOM 488 CB LYS A 28 -9.592 13.289 -10.223 1.00 0.00 C ATOM 489 CG LYS A 28 -10.300 12.410 -9.177 1.00 0.00 C ATOM 490 CD LYS A 28 -9.678 12.605 -7.781 1.00 0.00 C ATOM 491 CE LYS A 28 -9.471 11.271 -7.053 1.00 0.00 C ATOM 492 NZ LYS A 28 -8.911 11.479 -5.688 1.00 0.00 N ATOM 493 OXT LYS A 28 -11.073 15.119 -12.654 1.00 0.00 O ATOM 0 H LYS A 28 -8.854 11.515 -11.768 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.238 12.932 -11.575 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.532 13.035 -10.242 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.664 14.333 -9.917 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.361 12.660 -9.145 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.228 11.362 -9.468 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.721 13.117 -7.879 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.324 13.248 -7.183 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.421 10.742 -6.982 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.798 10.639 -7.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.783 10.558 -5.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.993 11.962 -5.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.566 12.062 -5.129 1.00 0.00 H new