USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 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 21 ASN : amide:sc= 1.14 K(o=1.5,f=-6.7!) USER MOD Set 1.2: A 24 THR OG1 : rot -43:sc= 0.363 USER MOD Set 2.1: A 14 ASN : amide:sc= 1.33 K(o=2.2,f=-13!) USER MOD Set 2.2: A 16 THR OG1 : rot 71:sc= 0.911 USER MOD Single : A 8 LYS NZ :NH3+ 134:sc= 1.9 (180deg=-1.18!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -60:sc= 1.28 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -0.052 K(o=-0.052,f=-0.95) USER MOD Single : A 25 ASN : amide:sc= 0.378 X(o=0.38,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0.658 K(o=0.66,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -5.947 -3.818 1.674 1.00 0.00 N ATOM 80 CA TRP A 6 -4.925 -2.753 1.512 1.00 0.00 C ATOM 81 C TRP A 6 -4.166 -2.377 2.791 1.00 0.00 C ATOM 82 O TRP A 6 -4.766 -2.066 3.819 1.00 0.00 O ATOM 83 CB TRP A 6 -5.482 -1.483 0.891 1.00 0.00 C ATOM 84 CG TRP A 6 -5.926 -1.613 -0.514 1.00 0.00 C ATOM 85 CD1 TRP A 6 -7.178 -1.372 -0.931 1.00 0.00 C ATOM 86 CD2 TRP A 6 -5.102 -1.711 -1.708 1.00 0.00 C ATOM 87 NE1 TRP A 6 -7.182 -1.297 -2.309 1.00 0.00 N ATOM 88 CE2 TRP A 6 -5.944 -1.566 -2.847 1.00 0.00 C ATOM 89 CE3 TRP A 6 -3.717 -1.791 -1.937 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -5.452 -1.604 -4.159 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -3.208 -1.774 -3.245 1.00 0.00 C ATOM 92 CH2 TRP A 6 -4.068 -1.733 -4.358 1.00 0.00 C ATOM 0 HA TRP A 6 -4.211 -3.217 0.831 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.325 -1.143 1.492 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.719 -0.706 0.944 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -8.041 -1.256 -0.293 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -8.007 -1.069 -2.864 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.039 -1.866 -1.100 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -6.125 -1.535 -5.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -2.139 -1.793 -3.400 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.666 -1.800 -5.358 1.00 0.00 H new ATOM 103 N GLU A 7 -2.832 -2.321 2.681 1.00 0.00 N ATOM 104 CA GLU A 7 -1.931 -1.857 3.745 1.00 0.00 C ATOM 105 C GLU A 7 -0.620 -1.262 3.177 1.00 0.00 C ATOM 106 O GLU A 7 -0.126 -1.684 2.127 1.00 0.00 O ATOM 107 CB GLU A 7 -1.673 -3.031 4.711 1.00 0.00 C ATOM 108 CG GLU A 7 -1.341 -2.616 6.153 1.00 0.00 C ATOM 109 CD GLU A 7 0.088 -2.106 6.323 1.00 0.00 C ATOM 110 OE1 GLU A 7 1.031 -2.892 6.056 1.00 0.00 O ATOM 111 OE2 GLU A 7 0.248 -0.906 6.644 1.00 0.00 O ATOM 0 H GLU A 7 -2.339 -2.602 1.833 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.403 -1.041 4.292 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.555 -3.672 4.726 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.850 -3.630 4.321 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.036 -1.838 6.469 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.495 -3.469 6.814 1.00 0.00 H new ATOM 118 N LYS A 8 -0.053 -0.279 3.892 1.00 0.00 N ATOM 119 CA LYS A 8 1.158 0.491 3.559 1.00 0.00 C ATOM 120 C LYS A 8 2.401 -0.396 3.476 1.00 0.00 C ATOM 121 O LYS A 8 2.733 -1.110 4.421 1.00 0.00 O ATOM 122 CB LYS A 8 1.298 1.632 4.588 1.00 0.00 C ATOM 123 CG LYS A 8 2.655 2.356 4.671 1.00 0.00 C ATOM 124 CD LYS A 8 3.769 1.695 5.512 1.00 0.00 C ATOM 125 CE LYS A 8 3.383 1.205 6.922 1.00 0.00 C ATOM 126 NZ LYS A 8 2.748 -0.140 6.930 1.00 0.00 N ATOM 0 H LYS A 8 -0.455 0.021 4.780 1.00 0.00 H new ATOM 0 HA LYS A 8 1.061 0.922 2.563 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.533 2.377 4.370 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.074 1.224 5.574 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.031 2.482 3.656 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.479 3.354 5.072 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.157 0.844 4.952 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.586 2.409 5.613 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.276 1.180 7.546 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.699 1.924 7.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.175 -0.721 7.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.728 -0.041 7.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.896 -0.599 6.009 1.00 0.00 H new ATOM 140 N ARG A 9 3.144 -0.303 2.374 1.00 0.00 N ATOM 141 CA ARG A 9 4.247 -1.204 2.019 1.00 0.00 C ATOM 142 C ARG A 9 5.475 -0.377 1.609 1.00 0.00 C ATOM 143 O ARG A 9 5.339 0.781 1.216 1.00 0.00 O ATOM 144 CB ARG A 9 3.721 -2.139 0.908 1.00 0.00 C ATOM 145 CG ARG A 9 4.423 -3.503 0.766 1.00 0.00 C ATOM 146 CD ARG A 9 3.884 -4.641 1.655 1.00 0.00 C ATOM 147 NE ARG A 9 4.025 -4.411 3.104 1.00 0.00 N ATOM 148 CZ ARG A 9 3.067 -4.081 3.967 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.838 -3.776 3.633 1.00 0.00 N ATOM 150 NH2 ARG A 9 3.310 -4.020 5.252 1.00 0.00 N ATOM 0 H ARG A 9 2.992 0.426 1.677 1.00 0.00 H new ATOM 0 HA ARG A 9 4.576 -1.819 2.856 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.661 -2.318 1.087 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.799 -1.615 -0.044 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.352 -3.818 -0.275 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.482 -3.368 0.987 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.829 -4.794 1.426 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.403 -5.563 1.395 1.00 0.00 H new ATOM 0 HE ARG A 9 4.964 -4.517 3.489 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.560 -3.781 2.652 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.159 -3.533 4.354 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.244 -4.227 5.605 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.565 -3.766 5.900 1.00 0.00 H new ATOM 164 N MET A 10 6.677 -0.952 1.720 1.00 0.00 N ATOM 165 CA MET A 10 7.938 -0.227 1.517 1.00 0.00 C ATOM 166 C MET A 10 8.910 -1.035 0.652 1.00 0.00 C ATOM 167 O MET A 10 9.000 -2.257 0.768 1.00 0.00 O ATOM 168 CB MET A 10 8.554 0.121 2.882 1.00 0.00 C ATOM 169 CG MET A 10 9.699 1.137 2.765 1.00 0.00 C ATOM 170 SD MET A 10 10.681 1.360 4.271 1.00 0.00 S ATOM 171 CE MET A 10 9.541 2.379 5.245 1.00 0.00 C ATOM 0 H MET A 10 6.804 -1.937 1.954 1.00 0.00 H new ATOM 0 HA MET A 10 7.732 0.699 0.980 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.780 0.524 3.535 1.00 0.00 H new ATOM 0 HB3 MET A 10 8.926 -0.789 3.352 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.363 0.823 1.960 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.281 2.101 2.476 1.00 0.00 H new ATOM 0 HE1 MET A 10 9.993 2.609 6.210 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.334 3.306 4.710 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.609 1.835 5.401 1.00 0.00 H new ATOM 181 N PHE A 11 9.644 -0.339 -0.215 1.00 0.00 N ATOM 182 CA PHE A 11 10.643 -0.909 -1.103 1.00 0.00 C ATOM 183 C PHE A 11 12.044 -0.966 -0.485 1.00 0.00 C ATOM 184 O PHE A 11 12.801 0.011 -0.490 1.00 0.00 O ATOM 185 CB PHE A 11 10.653 -0.104 -2.394 1.00 0.00 C ATOM 186 CG PHE A 11 9.389 -0.262 -3.209 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.155 -1.478 -3.881 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.479 0.805 -3.345 1.00 0.00 C ATOM 189 CE1 PHE A 11 8.065 -1.598 -4.757 1.00 0.00 C ATOM 190 CE2 PHE A 11 7.430 0.702 -4.267 1.00 0.00 C ATOM 191 CZ PHE A 11 7.221 -0.498 -4.968 1.00 0.00 C ATOM 0 H PHE A 11 9.552 0.672 -0.318 1.00 0.00 H new ATOM 0 HA PHE A 11 10.369 -1.946 -1.298 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.793 0.950 -2.155 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.507 -0.410 -2.998 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.815 -2.318 -3.722 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.590 1.695 -2.743 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.877 -2.532 -5.266 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.780 1.547 -4.440 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.406 -0.573 -5.673 1.00 0.00 H new ATOM 201 N ARG A 12 12.405 -2.159 0.006 1.00 0.00 N ATOM 202 CA ARG A 12 13.769 -2.494 0.439 1.00 0.00 C ATOM 203 C ARG A 12 14.795 -2.075 -0.624 1.00 0.00 C ATOM 204 O ARG A 12 14.510 -2.135 -1.825 1.00 0.00 O ATOM 205 CB ARG A 12 13.848 -3.999 0.795 1.00 0.00 C ATOM 206 CG ARG A 12 13.390 -4.990 -0.301 1.00 0.00 C ATOM 207 CD ARG A 12 14.458 -5.338 -1.352 1.00 0.00 C ATOM 208 NE ARG A 12 13.854 -5.850 -2.598 1.00 0.00 N ATOM 209 CZ ARG A 12 13.314 -5.136 -3.582 1.00 0.00 C ATOM 210 NH1 ARG A 12 13.232 -3.830 -3.549 1.00 0.00 N ATOM 211 NH2 ARG A 12 12.834 -5.725 -4.650 1.00 0.00 N ATOM 0 H ARG A 12 11.747 -2.931 0.115 1.00 0.00 H new ATOM 0 HA ARG A 12 14.018 -1.933 1.340 1.00 0.00 H new ATOM 0 HB2 ARG A 12 14.879 -4.234 1.059 1.00 0.00 H new ATOM 0 HB3 ARG A 12 13.244 -4.172 1.686 1.00 0.00 H new ATOM 0 HG2 ARG A 12 13.060 -5.912 0.179 1.00 0.00 H new ATOM 0 HG3 ARG A 12 12.524 -4.569 -0.811 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.052 -4.452 -1.574 1.00 0.00 H new ATOM 0 HD3 ARG A 12 15.139 -6.085 -0.945 1.00 0.00 H new ATOM 0 HE ARG A 12 13.850 -6.863 -2.718 1.00 0.00 H new ATOM 0 HH11 ARG A 12 13.591 -3.317 -2.744 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.809 -3.326 -4.328 1.00 0.00 H new ATOM 0 HH21 ARG A 12 12.872 -6.741 -4.733 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.422 -5.167 -5.398 1.00 0.00 H new ATOM 225 N SER A 13 15.997 -1.686 -0.196 1.00 0.00 N ATOM 226 CA SER A 13 17.119 -1.172 -1.010 1.00 0.00 C ATOM 227 C SER A 13 16.969 0.249 -1.588 1.00 0.00 C ATOM 228 O SER A 13 17.977 0.781 -2.048 1.00 0.00 O ATOM 229 CB SER A 13 17.570 -2.169 -2.092 1.00 0.00 C ATOM 230 OG SER A 13 16.644 -2.214 -3.158 1.00 0.00 O ATOM 0 H SER A 13 16.237 -1.721 0.795 1.00 0.00 H new ATOM 0 HA SER A 13 17.911 -1.068 -0.268 1.00 0.00 H new ATOM 0 HB2 SER A 13 18.551 -1.881 -2.470 1.00 0.00 H new ATOM 0 HB3 SER A 13 17.675 -3.162 -1.655 1.00 0.00 H new ATOM 0 HG SER A 13 15.768 -2.494 -2.819 1.00 0.00 H new ATOM 236 N ASN A 14 15.790 0.897 -1.536 1.00 0.00 N ATOM 237 CA ASN A 14 15.688 2.329 -1.880 1.00 0.00 C ATOM 238 C ASN A 14 14.850 3.176 -0.899 1.00 0.00 C ATOM 239 O ASN A 14 15.051 4.386 -0.835 1.00 0.00 O ATOM 240 CB ASN A 14 15.309 2.520 -3.368 1.00 0.00 C ATOM 241 CG ASN A 14 13.841 2.323 -3.732 1.00 0.00 C ATOM 242 OD1 ASN A 14 12.958 2.440 -2.886 1.00 0.00 O ATOM 243 ND2 ASN A 14 13.569 2.074 -5.014 1.00 0.00 N ATOM 0 H ASN A 14 14.909 0.462 -1.264 1.00 0.00 H new ATOM 0 HA ASN A 14 16.688 2.743 -1.751 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.602 3.527 -3.667 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.903 1.826 -3.962 1.00 0.00 H new ATOM 0 HD21 ASN A 14 12.601 1.974 -5.320 1.00 0.00 H new ATOM 0 HD22 ASN A 14 14.329 1.983 -5.688 1.00 0.00 H new ATOM 249 N GLY A 15 13.949 2.565 -0.117 1.00 0.00 N ATOM 250 CA GLY A 15 13.190 3.240 0.945 1.00 0.00 C ATOM 251 C GLY A 15 11.898 3.909 0.467 1.00 0.00 C ATOM 252 O GLY A 15 11.236 4.586 1.250 1.00 0.00 O ATOM 0 H GLY A 15 13.724 1.574 -0.206 1.00 0.00 H new ATOM 0 HA2 GLY A 15 12.944 2.513 1.719 1.00 0.00 H new ATOM 0 HA3 GLY A 15 13.827 3.994 1.407 1.00 0.00 H new ATOM 256 N THR A 16 11.530 3.716 -0.805 1.00 0.00 N ATOM 257 CA THR A 16 10.246 4.160 -1.370 1.00 0.00 C ATOM 258 C THR A 16 9.091 3.476 -0.628 1.00 0.00 C ATOM 259 O THR A 16 9.254 2.403 -0.053 1.00 0.00 O ATOM 260 CB THR A 16 10.198 3.866 -2.882 1.00 0.00 C ATOM 261 OG1 THR A 16 11.329 4.425 -3.496 1.00 0.00 O ATOM 262 CG2 THR A 16 8.941 4.342 -3.621 1.00 0.00 C ATOM 0 H THR A 16 12.124 3.239 -1.483 1.00 0.00 H new ATOM 0 HA THR A 16 10.144 5.237 -1.240 1.00 0.00 H new ATOM 0 HB THR A 16 10.177 2.779 -2.957 1.00 0.00 H new ATOM 0 HG1 THR A 16 12.126 3.917 -3.238 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.019 4.081 -4.676 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.062 3.860 -3.192 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.847 5.423 -3.521 1.00 0.00 H new ATOM 270 N VAL A 17 7.897 4.057 -0.695 1.00 0.00 N ATOM 271 CA VAL A 17 6.686 3.598 -0.010 1.00 0.00 C ATOM 272 C VAL A 17 5.543 3.588 -1.016 1.00 0.00 C ATOM 273 O VAL A 17 5.502 4.386 -1.952 1.00 0.00 O ATOM 274 CB VAL A 17 6.366 4.468 1.230 1.00 0.00 C ATOM 275 CG1 VAL A 17 4.918 4.376 1.740 1.00 0.00 C ATOM 276 CG2 VAL A 17 7.260 4.039 2.398 1.00 0.00 C ATOM 0 H VAL A 17 7.737 4.897 -1.251 1.00 0.00 H new ATOM 0 HA VAL A 17 6.838 2.588 0.371 1.00 0.00 H new ATOM 0 HB VAL A 17 6.538 5.492 0.897 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.797 5.022 2.610 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.234 4.695 0.953 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.695 3.346 2.019 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.036 4.651 3.272 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.075 2.991 2.632 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.306 4.170 2.122 1.00 0.00 H new ATOM 286 N TYR A 18 4.631 2.648 -0.804 1.00 0.00 N ATOM 287 CA TYR A 18 3.470 2.362 -1.630 1.00 0.00 C ATOM 288 C TYR A 18 2.431 1.638 -0.764 1.00 0.00 C ATOM 289 O TYR A 18 2.527 1.644 0.466 1.00 0.00 O ATOM 290 CB TYR A 18 3.921 1.571 -2.874 1.00 0.00 C ATOM 291 CG TYR A 18 4.379 0.137 -2.672 1.00 0.00 C ATOM 292 CD1 TYR A 18 5.562 -0.140 -1.955 1.00 0.00 C ATOM 293 CD2 TYR A 18 3.670 -0.913 -3.291 1.00 0.00 C ATOM 294 CE1 TYR A 18 6.054 -1.454 -1.871 1.00 0.00 C ATOM 295 CE2 TYR A 18 4.156 -2.232 -3.199 1.00 0.00 C ATOM 296 CZ TYR A 18 5.354 -2.502 -2.505 1.00 0.00 C ATOM 297 OH TYR A 18 5.841 -3.770 -2.461 1.00 0.00 O ATOM 0 H TYR A 18 4.688 2.026 0.002 1.00 0.00 H new ATOM 0 HA TYR A 18 2.994 3.268 -2.005 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.094 1.562 -3.584 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.737 2.121 -3.343 1.00 0.00 H new ATOM 0 HD1 TYR A 18 6.094 0.664 -1.467 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.759 -0.707 -3.833 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.962 -1.660 -1.324 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.609 -3.040 -3.662 1.00 0.00 H new ATOM 0 HH TYR A 18 5.237 -4.370 -2.946 1.00 0.00 H new ATOM 307 N TYR A 19 1.428 1.019 -1.378 1.00 0.00 N ATOM 308 CA TYR A 19 0.442 0.185 -0.710 1.00 0.00 C ATOM 309 C TYR A 19 0.291 -1.140 -1.436 1.00 0.00 C ATOM 310 O TYR A 19 0.506 -1.255 -2.643 1.00 0.00 O ATOM 311 CB TYR A 19 -0.901 0.909 -0.640 1.00 0.00 C ATOM 312 CG TYR A 19 -1.182 1.516 0.714 1.00 0.00 C ATOM 313 CD1 TYR A 19 -0.479 2.658 1.124 1.00 0.00 C ATOM 314 CD2 TYR A 19 -2.182 0.965 1.535 1.00 0.00 C ATOM 315 CE1 TYR A 19 -0.844 3.308 2.317 1.00 0.00 C ATOM 316 CE2 TYR A 19 -2.575 1.627 2.706 1.00 0.00 C ATOM 317 CZ TYR A 19 -1.925 2.821 3.079 1.00 0.00 C ATOM 318 OH TYR A 19 -2.403 3.538 4.124 1.00 0.00 O ATOM 0 H TYR A 19 1.277 1.088 -2.384 1.00 0.00 H new ATOM 0 HA TYR A 19 0.784 -0.014 0.305 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.922 1.695 -1.394 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.698 0.208 -0.889 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.338 3.036 0.527 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.648 0.030 1.262 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.297 4.178 2.648 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.369 1.226 3.318 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.149 3.056 4.537 1.00 0.00 H new ATOM 328 N PHE A 20 -0.129 -2.133 -0.664 1.00 0.00 N ATOM 329 CA PHE A 20 -0.200 -3.519 -1.074 1.00 0.00 C ATOM 330 C PHE A 20 -1.483 -4.126 -0.546 1.00 0.00 C ATOM 331 O PHE A 20 -1.812 -3.973 0.630 1.00 0.00 O ATOM 332 CB PHE A 20 1.019 -4.216 -0.492 1.00 0.00 C ATOM 333 CG PHE A 20 1.229 -5.654 -0.916 1.00 0.00 C ATOM 334 CD1 PHE A 20 1.826 -5.939 -2.157 1.00 0.00 C ATOM 335 CD2 PHE A 20 0.867 -6.709 -0.056 1.00 0.00 C ATOM 336 CE1 PHE A 20 2.026 -7.272 -2.555 1.00 0.00 C ATOM 337 CE2 PHE A 20 1.090 -8.042 -0.444 1.00 0.00 C ATOM 338 CZ PHE A 20 1.659 -8.325 -1.698 1.00 0.00 C ATOM 0 H PHE A 20 -0.439 -1.985 0.296 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.204 -3.624 -2.159 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.905 -3.644 -0.767 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.945 -4.186 0.595 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.132 -5.132 -2.806 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.418 -6.494 0.902 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.462 -7.488 -3.519 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.824 -8.849 0.222 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.814 -9.349 -2.003 1.00 0.00 H new ATOM 348 N ASN A 21 -2.214 -4.790 -1.430 1.00 0.00 N ATOM 349 CA ASN A 21 -3.378 -5.557 -1.052 1.00 0.00 C ATOM 350 C ASN A 21 -2.936 -6.962 -0.609 1.00 0.00 C ATOM 351 O ASN A 21 -2.766 -7.850 -1.442 1.00 0.00 O ATOM 352 CB ASN A 21 -4.372 -5.569 -2.211 1.00 0.00 C ATOM 353 CG ASN A 21 -5.653 -6.214 -1.749 1.00 0.00 C ATOM 354 OD1 ASN A 21 -5.717 -7.430 -1.614 1.00 0.00 O ATOM 355 ND2 ASN A 21 -6.674 -5.440 -1.457 1.00 0.00 N ATOM 0 H ASN A 21 -2.011 -4.808 -2.429 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.891 -5.105 -0.203 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.564 -4.552 -2.553 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.958 -6.117 -3.057 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.542 -5.849 -1.110 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.599 -4.430 -1.577 1.00 0.00 H new ATOM 362 N HIS A 22 -2.752 -7.180 0.697 1.00 0.00 N ATOM 363 CA HIS A 22 -2.258 -8.457 1.239 1.00 0.00 C ATOM 364 C HIS A 22 -3.239 -9.639 1.124 1.00 0.00 C ATOM 365 O HIS A 22 -2.883 -10.753 1.504 1.00 0.00 O ATOM 366 CB HIS A 22 -1.746 -8.260 2.675 1.00 0.00 C ATOM 367 CG HIS A 22 -2.755 -7.730 3.665 1.00 0.00 C ATOM 368 ND1 HIS A 22 -3.936 -8.363 4.048 1.00 0.00 N ATOM 369 CD2 HIS A 22 -2.630 -6.564 4.360 1.00 0.00 C ATOM 370 CE1 HIS A 22 -4.499 -7.561 4.963 1.00 0.00 C ATOM 371 NE2 HIS A 22 -3.742 -6.467 5.167 1.00 0.00 N ATOM 0 H HIS A 22 -2.941 -6.477 1.412 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.426 -8.754 0.600 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -1.373 -9.216 3.042 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -0.898 -7.576 2.648 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.818 -5.855 4.291 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -5.432 -7.765 5.467 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.954 -5.701 5.806 1.00 0.00 H new ATOM 379 N ILE A 23 -4.436 -9.428 0.561 1.00 0.00 N ATOM 380 CA ILE A 23 -5.449 -10.471 0.347 1.00 0.00 C ATOM 381 C ILE A 23 -5.454 -10.972 -1.108 1.00 0.00 C ATOM 382 O ILE A 23 -5.783 -12.128 -1.359 1.00 0.00 O ATOM 383 CB ILE A 23 -6.802 -9.906 0.841 1.00 0.00 C ATOM 384 CG1 ILE A 23 -6.854 -10.070 2.381 1.00 0.00 C ATOM 385 CG2 ILE A 23 -8.039 -10.507 0.171 1.00 0.00 C ATOM 386 CD1 ILE A 23 -8.138 -9.602 3.074 1.00 0.00 C ATOM 0 H ILE A 23 -4.734 -8.509 0.235 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.223 -11.369 0.923 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.841 -8.855 0.553 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.703 -11.123 2.618 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.015 -9.523 2.811 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.936 -10.047 0.584 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.998 -10.322 -0.902 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.065 -11.581 0.353 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.053 -9.768 4.148 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.289 -8.540 2.882 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.987 -10.165 2.686 1.00 0.00 H new ATOM 398 N THR A 24 -5.039 -10.126 -2.057 1.00 0.00 N ATOM 399 CA THR A 24 -4.944 -10.443 -3.495 1.00 0.00 C ATOM 400 C THR A 24 -3.506 -10.494 -4.025 1.00 0.00 C ATOM 401 O THR A 24 -3.261 -11.180 -5.016 1.00 0.00 O ATOM 402 CB THR A 24 -5.710 -9.413 -4.338 1.00 0.00 C ATOM 403 OG1 THR A 24 -5.165 -8.137 -4.109 1.00 0.00 O ATOM 404 CG2 THR A 24 -7.201 -9.333 -4.011 1.00 0.00 C ATOM 0 H THR A 24 -4.750 -9.171 -1.844 1.00 0.00 H new ATOM 0 HA THR A 24 -5.381 -11.437 -3.588 1.00 0.00 H new ATOM 0 HB THR A 24 -5.610 -9.736 -5.374 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.997 -8.020 -3.151 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.673 -8.584 -4.647 1.00 0.00 H new ATOM 0 HG22 THR A 24 -7.665 -10.304 -4.187 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.330 -9.054 -2.965 1.00 0.00 H new ATOM 412 N ASN A 25 -2.572 -9.797 -3.360 1.00 0.00 N ATOM 413 CA ASN A 25 -1.178 -9.491 -3.723 1.00 0.00 C ATOM 414 C ASN A 25 -1.032 -8.259 -4.645 1.00 0.00 C ATOM 415 O ASN A 25 0.063 -8.008 -5.150 1.00 0.00 O ATOM 416 CB ASN A 25 -0.405 -10.711 -4.268 1.00 0.00 C ATOM 417 CG ASN A 25 -0.463 -11.928 -3.361 1.00 0.00 C ATOM 418 OD1 ASN A 25 0.341 -12.092 -2.458 1.00 0.00 O ATOM 419 ND2 ASN A 25 -1.415 -12.808 -3.590 1.00 0.00 N ATOM 0 H ASN A 25 -2.800 -9.388 -2.454 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.706 -9.221 -2.778 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -0.808 -10.978 -5.245 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.638 -10.431 -4.419 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.489 -13.643 -3.008 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.079 -12.655 -4.349 1.00 0.00 H new ATOM 426 N ALA A 26 -2.104 -7.490 -4.896 1.00 0.00 N ATOM 427 CA ALA A 26 -2.010 -6.269 -5.705 1.00 0.00 C ATOM 428 C ALA A 26 -1.146 -5.177 -5.039 1.00 0.00 C ATOM 429 O ALA A 26 -0.885 -5.210 -3.837 1.00 0.00 O ATOM 430 CB ALA A 26 -3.420 -5.743 -6.001 1.00 0.00 C ATOM 0 H ALA A 26 -3.042 -7.693 -4.551 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.509 -6.527 -6.638 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.351 -4.836 -6.602 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.983 -6.499 -6.548 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.929 -5.519 -5.064 1.00 0.00 H new ATOM 436 N SER A 27 -0.756 -4.157 -5.808 1.00 0.00 N ATOM 437 CA SER A 27 -0.024 -2.977 -5.332 1.00 0.00 C ATOM 438 C SER A 27 -0.555 -1.712 -6.005 1.00 0.00 C ATOM 439 O SER A 27 -1.095 -1.756 -7.111 1.00 0.00 O ATOM 440 CB SER A 27 1.481 -3.128 -5.576 1.00 0.00 C ATOM 441 OG SER A 27 1.780 -3.499 -6.903 1.00 0.00 O ATOM 0 H SER A 27 -0.946 -4.127 -6.810 1.00 0.00 H new ATOM 0 HA SER A 27 -0.182 -2.890 -4.257 1.00 0.00 H new ATOM 0 HB2 SER A 27 1.979 -2.187 -5.345 1.00 0.00 H new ATOM 0 HB3 SER A 27 1.883 -3.877 -4.894 1.00 0.00 H new ATOM 0 HG SER A 27 2.751 -3.581 -7.009 1.00 0.00 H new ATOM 447 N GLN A 28 -0.390 -0.583 -5.319 1.00 0.00 N ATOM 448 CA GLN A 28 -0.622 0.765 -5.840 1.00 0.00 C ATOM 449 C GLN A 28 0.330 1.716 -5.116 1.00 0.00 C ATOM 450 O GLN A 28 0.682 1.465 -3.969 1.00 0.00 O ATOM 451 CB GLN A 28 -2.088 1.190 -5.599 1.00 0.00 C ATOM 452 CG GLN A 28 -2.863 1.500 -6.890 1.00 0.00 C ATOM 453 CD GLN A 28 -2.509 2.850 -7.517 1.00 0.00 C ATOM 454 OE1 GLN A 28 -1.440 3.412 -7.314 1.00 0.00 O ATOM 455 NE2 GLN A 28 -3.401 3.437 -8.289 1.00 0.00 N ATOM 0 H GLN A 28 -0.079 -0.581 -4.348 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.440 0.791 -6.914 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.603 0.396 -5.059 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.101 2.071 -4.958 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.669 0.711 -7.617 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.931 1.480 -6.675 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.297 2.984 -8.469 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.196 4.345 -8.706 1.00 0.00 H new ATOM 464 N PHE A 29 0.738 2.814 -5.753 1.00 0.00 N ATOM 465 CA PHE A 29 1.469 3.890 -5.074 1.00 0.00 C ATOM 466 C PHE A 29 0.471 4.883 -4.450 1.00 0.00 C ATOM 467 O PHE A 29 0.853 5.657 -3.567 1.00 0.00 O ATOM 468 CB PHE A 29 2.534 4.516 -5.985 1.00 0.00 C ATOM 469 CG PHE A 29 3.800 3.687 -6.237 1.00 0.00 C ATOM 470 CD1 PHE A 29 3.782 2.273 -6.323 1.00 0.00 C ATOM 471 CD2 PHE A 29 5.028 4.356 -6.438 1.00 0.00 C ATOM 472 CE1 PHE A 29 4.933 1.571 -6.717 1.00 0.00 C ATOM 473 CE2 PHE A 29 6.187 3.646 -6.800 1.00 0.00 C ATOM 474 CZ PHE A 29 6.133 2.254 -6.969 1.00 0.00 C ATOM 0 H PHE A 29 0.574 2.984 -6.745 1.00 0.00 H new ATOM 0 HA PHE A 29 2.046 3.483 -4.244 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.072 4.733 -6.948 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.833 5.471 -5.552 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.878 1.732 -6.084 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.078 5.427 -6.312 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.894 0.497 -6.827 1.00 0.00 H new ATOM 0 HE2 PHE A 29 7.118 4.172 -6.948 1.00 0.00 H new ATOM 0 HZ PHE A 29 7.010 1.711 -7.291 1.00 0.00 H new ATOM 484 N GLU A 30 -0.792 4.893 -4.917 1.00 0.00 N ATOM 485 CA GLU A 30 -1.870 5.618 -4.246 1.00 0.00 C ATOM 486 C GLU A 30 -2.238 4.875 -2.953 1.00 0.00 C ATOM 487 O GLU A 30 -2.363 3.652 -2.934 1.00 0.00 O ATOM 488 CB GLU A 30 -3.060 5.898 -5.172 1.00 0.00 C ATOM 489 CG GLU A 30 -4.090 6.864 -4.553 1.00 0.00 C ATOM 490 CD GLU A 30 -3.413 8.071 -3.884 1.00 0.00 C ATOM 491 OE1 GLU A 30 -2.676 8.827 -4.554 1.00 0.00 O ATOM 492 OE2 GLU A 30 -3.418 8.120 -2.634 1.00 0.00 O ATOM 0 H GLU A 30 -1.085 4.402 -5.762 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.522 6.614 -3.970 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -2.694 6.318 -6.109 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.553 4.957 -5.416 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.772 7.214 -5.328 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.691 6.331 -3.817 1.00 0.00 H new ATOM 499 N ARG A 31 -2.260 5.627 -1.852 1.00 0.00 N ATOM 500 CA ARG A 31 -2.363 5.139 -0.471 1.00 0.00 C ATOM 501 C ARG A 31 -3.780 4.996 0.125 1.00 0.00 C ATOM 502 O ARG A 31 -4.296 6.006 0.610 1.00 0.00 O ATOM 503 CB ARG A 31 -1.482 6.057 0.407 1.00 0.00 C ATOM 504 CG ARG A 31 0.034 5.944 0.119 1.00 0.00 C ATOM 505 CD ARG A 31 0.746 7.277 -0.166 1.00 0.00 C ATOM 506 NE ARG A 31 0.646 7.665 -1.583 1.00 0.00 N ATOM 507 CZ ARG A 31 -0.264 8.434 -2.162 1.00 0.00 C ATOM 508 NH1 ARG A 31 -1.233 8.999 -1.488 1.00 0.00 N ATOM 509 NH2 ARG A 31 -0.262 8.571 -3.463 1.00 0.00 N ATOM 0 H ARG A 31 -2.204 6.644 -1.899 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.018 4.105 -0.488 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.793 7.091 0.258 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.660 5.818 1.456 1.00 0.00 H new ATOM 0 HG2 ARG A 31 0.516 5.468 0.973 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.177 5.284 -0.736 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.312 8.060 0.456 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.796 7.194 0.114 1.00 0.00 H new ATOM 0 HE ARG A 31 1.371 7.294 -2.198 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.306 8.854 -0.481 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.915 9.585 -1.970 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.438 8.087 -4.026 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.960 9.162 -3.915 1.00 0.00 H new