USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 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 14 ASN : amide:sc= 1.26 K(o=2,f=-14!) USER MOD Set 1.2: A 16 THR OG1 : rot 59:sc= 0.782 USER MOD Single : A 8 LYS NZ :NH3+ -160:sc= 1.23 (180deg=0.416) USER MOD Single : A 10 MET CE :methyl 151:sc= -0.0385 (180deg=-0.182) USER MOD Single : A 13 SER OG : rot 180:sc= 0 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 21 ASN : amide:sc= 0.531 K(o=0.53,f=-8.4!) USER MOD Single : A 22 HIS : no HD1:sc=-0.00657 X(o=-0.0066,f=-0.35) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.0403 USER MOD Single : A 25 ASN : amide:sc= -0.027 X(o=-0.027,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 1.13 K(o=1.1,f=-0.021) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -5.695 -3.918 1.472 1.00 0.00 N ATOM 80 CA TRP A 6 -4.612 -2.979 1.167 1.00 0.00 C ATOM 81 C TRP A 6 -3.949 -2.463 2.449 1.00 0.00 C ATOM 82 O TRP A 6 -4.612 -1.933 3.341 1.00 0.00 O ATOM 83 CB TRP A 6 -5.200 -1.824 0.397 1.00 0.00 C ATOM 84 CG TRP A 6 -5.715 -2.128 -0.968 1.00 0.00 C ATOM 85 CD1 TRP A 6 -7.005 -2.153 -1.351 1.00 0.00 C ATOM 86 CD2 TRP A 6 -4.939 -2.160 -2.191 1.00 0.00 C ATOM 87 NE1 TRP A 6 -7.080 -2.188 -2.724 1.00 0.00 N ATOM 88 CE2 TRP A 6 -5.829 -2.198 -3.302 1.00 0.00 C ATOM 89 CE3 TRP A 6 -3.564 -2.050 -2.455 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -5.372 -2.163 -4.627 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -3.099 -2.003 -3.774 1.00 0.00 C ATOM 92 CH2 TRP A 6 -3.988 -2.071 -4.862 1.00 0.00 C ATOM 0 HA TRP A 6 -3.846 -3.487 0.580 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.017 -1.403 0.984 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.438 -1.049 0.309 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.853 -2.147 -0.682 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.954 -2.205 -3.250 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.862 -2.001 -1.636 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -6.069 -2.206 -5.451 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -2.039 -1.913 -3.960 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.610 -2.053 -5.873 1.00 0.00 H new ATOM 103 N GLU A 7 -2.623 -2.583 2.514 1.00 0.00 N ATOM 104 CA GLU A 7 -1.809 -2.155 3.662 1.00 0.00 C ATOM 105 C GLU A 7 -0.426 -1.654 3.206 1.00 0.00 C ATOM 106 O GLU A 7 0.105 -2.107 2.189 1.00 0.00 O ATOM 107 CB GLU A 7 -1.731 -3.322 4.670 1.00 0.00 C ATOM 108 CG GLU A 7 -1.218 -2.961 6.078 1.00 0.00 C ATOM 109 CD GLU A 7 0.310 -2.892 6.215 1.00 0.00 C ATOM 110 OE1 GLU A 7 0.997 -3.821 5.719 1.00 0.00 O ATOM 111 OE2 GLU A 7 0.796 -1.893 6.796 1.00 0.00 O ATOM 0 H GLU A 7 -2.070 -2.987 1.758 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.275 -1.305 4.161 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.724 -3.760 4.767 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.082 -4.093 4.254 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.637 -1.996 6.365 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.598 -3.697 6.786 1.00 0.00 H new ATOM 118 N LYS A 8 0.155 -0.719 3.971 1.00 0.00 N ATOM 119 CA LYS A 8 1.432 -0.034 3.716 1.00 0.00 C ATOM 120 C LYS A 8 2.591 -1.004 3.484 1.00 0.00 C ATOM 121 O LYS A 8 2.829 -1.910 4.279 1.00 0.00 O ATOM 122 CB LYS A 8 1.692 0.894 4.915 1.00 0.00 C ATOM 123 CG LYS A 8 3.107 1.494 5.057 1.00 0.00 C ATOM 124 CD LYS A 8 3.637 1.342 6.499 1.00 0.00 C ATOM 125 CE LYS A 8 4.230 -0.021 6.917 1.00 0.00 C ATOM 126 NZ LYS A 8 3.310 -1.188 6.844 1.00 0.00 N ATOM 0 H LYS A 8 -0.280 -0.401 4.837 1.00 0.00 H new ATOM 0 HA LYS A 8 1.364 0.539 2.791 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.981 1.718 4.863 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.469 0.338 5.826 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.786 0.998 4.363 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.086 2.549 4.784 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.404 2.101 6.654 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.818 1.573 7.181 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.095 -0.226 6.286 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.595 0.064 7.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.674 -1.955 7.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.366 -0.907 7.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.246 -1.518 5.860 1.00 0.00 H new ATOM 140 N ARG A 9 3.403 -0.742 2.464 1.00 0.00 N ATOM 141 CA ARG A 9 4.541 -1.570 2.056 1.00 0.00 C ATOM 142 C ARG A 9 5.748 -0.672 1.759 1.00 0.00 C ATOM 143 O ARG A 9 5.568 0.498 1.423 1.00 0.00 O ATOM 144 CB ARG A 9 4.066 -2.396 0.847 1.00 0.00 C ATOM 145 CG ARG A 9 4.790 -3.732 0.618 1.00 0.00 C ATOM 146 CD ARG A 9 4.599 -4.770 1.746 1.00 0.00 C ATOM 147 NE ARG A 9 3.171 -5.018 2.022 1.00 0.00 N ATOM 148 CZ ARG A 9 2.517 -4.843 3.166 1.00 0.00 C ATOM 149 NH1 ARG A 9 3.091 -4.813 4.340 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.226 -4.650 3.187 1.00 0.00 N ATOM 0 H ARG A 9 3.285 0.082 1.875 1.00 0.00 H new ATOM 0 HA ARG A 9 4.873 -2.254 2.837 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.001 -2.598 0.966 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.177 -1.787 -0.050 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.439 -4.164 -0.319 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.856 -3.537 0.499 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.083 -5.705 1.466 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.089 -4.416 2.653 1.00 0.00 H new ATOM 0 HE ARG A 9 2.618 -5.366 1.239 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.102 -4.928 4.417 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.528 -4.675 5.179 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.699 -4.631 2.314 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.744 -4.518 4.076 1.00 0.00 H new ATOM 164 N MET A 10 6.972 -1.195 1.916 1.00 0.00 N ATOM 165 CA MET A 10 8.202 -0.399 1.811 1.00 0.00 C ATOM 166 C MET A 10 9.275 -1.110 0.974 1.00 0.00 C ATOM 167 O MET A 10 9.644 -2.256 1.251 1.00 0.00 O ATOM 168 CB MET A 10 8.710 -0.092 3.228 1.00 0.00 C ATOM 169 CG MET A 10 9.825 0.961 3.249 1.00 0.00 C ATOM 170 SD MET A 10 10.870 0.854 4.726 1.00 0.00 S ATOM 171 CE MET A 10 11.520 2.546 4.769 1.00 0.00 C ATOM 0 H MET A 10 7.137 -2.181 2.119 1.00 0.00 H new ATOM 0 HA MET A 10 7.980 0.533 1.292 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.877 0.256 3.839 1.00 0.00 H new ATOM 0 HB3 MET A 10 9.077 -1.012 3.684 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.446 0.842 2.361 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.380 1.955 3.196 1.00 0.00 H new ATOM 0 HE1 MET A 10 11.735 2.827 5.800 1.00 0.00 H new ATOM 0 HE2 MET A 10 12.435 2.599 4.180 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.781 3.230 4.353 1.00 0.00 H new ATOM 181 N PHE A 11 9.838 -0.395 0.002 1.00 0.00 N ATOM 182 CA PHE A 11 10.715 -0.918 -1.037 1.00 0.00 C ATOM 183 C PHE A 11 12.182 -1.126 -0.638 1.00 0.00 C ATOM 184 O PHE A 11 12.941 -0.188 -0.345 1.00 0.00 O ATOM 185 CB PHE A 11 10.641 0.030 -2.218 1.00 0.00 C ATOM 186 CG PHE A 11 9.380 -0.121 -3.046 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.190 -1.297 -3.798 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.441 0.924 -3.136 1.00 0.00 C ATOM 189 CE1 PHE A 11 8.130 -1.390 -4.711 1.00 0.00 C ATOM 190 CE2 PHE A 11 7.405 0.845 -4.081 1.00 0.00 C ATOM 191 CZ PHE A 11 7.248 -0.312 -4.863 1.00 0.00 C ATOM 0 H PHE A 11 9.687 0.610 -0.084 1.00 0.00 H new ATOM 0 HA PHE A 11 10.354 -1.921 -1.267 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.704 1.055 -1.853 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.507 -0.135 -2.859 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.864 -2.131 -3.671 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.517 1.781 -2.483 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.994 -2.289 -5.295 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.727 1.676 -4.207 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.445 -0.370 -5.583 1.00 0.00 H new ATOM 201 N ARG A 12 12.600 -2.396 -0.731 1.00 0.00 N ATOM 202 CA ARG A 12 13.996 -2.795 -0.581 1.00 0.00 C ATOM 203 C ARG A 12 14.879 -2.032 -1.576 1.00 0.00 C ATOM 204 O ARG A 12 14.438 -1.629 -2.657 1.00 0.00 O ATOM 205 CB ARG A 12 14.151 -4.317 -0.762 1.00 0.00 C ATOM 206 CG ARG A 12 13.282 -5.212 0.145 1.00 0.00 C ATOM 207 CD ARG A 12 13.376 -4.904 1.650 1.00 0.00 C ATOM 208 NE ARG A 12 12.431 -3.844 2.052 1.00 0.00 N ATOM 209 CZ ARG A 12 12.551 -2.959 3.032 1.00 0.00 C ATOM 210 NH1 ARG A 12 13.584 -2.929 3.841 1.00 0.00 N ATOM 211 NH2 ARG A 12 11.603 -2.075 3.199 1.00 0.00 N ATOM 0 H ARG A 12 11.970 -3.177 -0.914 1.00 0.00 H new ATOM 0 HA ARG A 12 14.321 -2.543 0.428 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.924 -4.562 -1.800 1.00 0.00 H new ATOM 0 HB3 ARG A 12 15.197 -4.575 -0.595 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.242 -5.116 -0.165 1.00 0.00 H new ATOM 0 HG3 ARG A 12 13.568 -6.252 -0.016 1.00 0.00 H new ATOM 0 HD2 ARG A 12 13.170 -5.810 2.220 1.00 0.00 H new ATOM 0 HD3 ARG A 12 14.393 -4.597 1.896 1.00 0.00 H new ATOM 0 HE ARG A 12 11.573 -3.784 1.504 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.339 -3.606 3.730 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.632 -2.229 4.581 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.791 -2.075 2.582 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.675 -1.385 3.947 1.00 0.00 H new ATOM 225 N SER A 13 16.131 -1.832 -1.172 1.00 0.00 N ATOM 226 CA SER A 13 17.166 -1.098 -1.905 1.00 0.00 C ATOM 227 C SER A 13 16.941 0.415 -2.064 1.00 0.00 C ATOM 228 O SER A 13 17.852 1.059 -2.580 1.00 0.00 O ATOM 229 CB SER A 13 17.482 -1.765 -3.253 1.00 0.00 C ATOM 230 OG SER A 13 17.765 -3.139 -3.062 1.00 0.00 O ATOM 0 H SER A 13 16.471 -2.194 -0.281 1.00 0.00 H new ATOM 0 HA SER A 13 18.040 -1.164 -1.256 1.00 0.00 H new ATOM 0 HB2 SER A 13 16.636 -1.651 -3.931 1.00 0.00 H new ATOM 0 HB3 SER A 13 18.334 -1.272 -3.721 1.00 0.00 H new ATOM 0 HG SER A 13 17.963 -3.555 -3.927 1.00 0.00 H new ATOM 236 N ASN A 14 15.815 1.017 -1.621 1.00 0.00 N ATOM 237 CA ASN A 14 15.748 2.495 -1.595 1.00 0.00 C ATOM 238 C ASN A 14 14.912 3.126 -0.461 1.00 0.00 C ATOM 239 O ASN A 14 15.137 4.290 -0.143 1.00 0.00 O ATOM 240 CB ASN A 14 15.356 3.038 -2.988 1.00 0.00 C ATOM 241 CG ASN A 14 13.926 2.726 -3.398 1.00 0.00 C ATOM 242 OD1 ASN A 14 13.031 2.721 -2.562 1.00 0.00 O ATOM 243 ND2 ASN A 14 13.684 2.471 -4.677 1.00 0.00 N ATOM 0 H ASN A 14 14.980 0.533 -1.292 1.00 0.00 H new ATOM 0 HA ASN A 14 16.759 2.817 -1.347 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.497 4.119 -2.997 1.00 0.00 H new ATOM 0 HB3 ASN A 14 16.035 2.621 -3.732 1.00 0.00 H new ATOM 0 HD21 ASN A 14 12.734 2.264 -4.985 1.00 0.00 H new ATOM 0 HD22 ASN A 14 14.448 2.482 -5.353 1.00 0.00 H new ATOM 249 N GLY A 15 13.973 2.398 0.161 1.00 0.00 N ATOM 250 CA GLY A 15 13.168 2.909 1.275 1.00 0.00 C ATOM 251 C GLY A 15 11.886 3.652 0.868 1.00 0.00 C ATOM 252 O GLY A 15 11.209 4.196 1.736 1.00 0.00 O ATOM 0 H GLY A 15 13.752 1.436 -0.097 1.00 0.00 H new ATOM 0 HA2 GLY A 15 12.896 2.073 1.919 1.00 0.00 H new ATOM 0 HA3 GLY A 15 13.786 3.582 1.870 1.00 0.00 H new ATOM 256 N THR A 16 11.537 3.654 -0.426 1.00 0.00 N ATOM 257 CA THR A 16 10.248 4.131 -0.964 1.00 0.00 C ATOM 258 C THR A 16 9.094 3.398 -0.259 1.00 0.00 C ATOM 259 O THR A 16 9.267 2.293 0.252 1.00 0.00 O ATOM 260 CB THR A 16 10.194 3.911 -2.496 1.00 0.00 C ATOM 261 OG1 THR A 16 11.286 4.514 -3.139 1.00 0.00 O ATOM 262 CG2 THR A 16 8.939 4.386 -3.229 1.00 0.00 C ATOM 0 H THR A 16 12.163 3.313 -1.155 1.00 0.00 H new ATOM 0 HA THR A 16 10.148 5.200 -0.775 1.00 0.00 H new ATOM 0 HB THR A 16 10.204 2.823 -2.560 1.00 0.00 H new ATOM 0 HG1 THR A 16 12.120 4.141 -2.786 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.035 4.170 -4.293 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.067 3.867 -2.831 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.819 5.460 -3.086 1.00 0.00 H new ATOM 270 N VAL A 17 7.889 3.968 -0.278 1.00 0.00 N ATOM 271 CA VAL A 17 6.695 3.444 0.400 1.00 0.00 C ATOM 272 C VAL A 17 5.533 3.433 -0.584 1.00 0.00 C ATOM 273 O VAL A 17 5.453 4.267 -1.485 1.00 0.00 O ATOM 274 CB VAL A 17 6.370 4.252 1.680 1.00 0.00 C ATOM 275 CG1 VAL A 17 4.951 4.042 2.240 1.00 0.00 C ATOM 276 CG2 VAL A 17 7.337 3.850 2.800 1.00 0.00 C ATOM 0 H VAL A 17 7.707 4.836 -0.782 1.00 0.00 H new ATOM 0 HA VAL A 17 6.883 2.422 0.729 1.00 0.00 H new ATOM 0 HB VAL A 17 6.462 5.295 1.377 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.820 4.650 3.135 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.217 4.337 1.490 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.811 2.991 2.491 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.107 4.419 3.701 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.231 2.785 3.007 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.361 4.059 2.489 1.00 0.00 H new ATOM 286 N TYR A 18 4.643 2.462 -0.401 1.00 0.00 N ATOM 287 CA TYR A 18 3.472 2.216 -1.235 1.00 0.00 C ATOM 288 C TYR A 18 2.429 1.441 -0.422 1.00 0.00 C ATOM 289 O TYR A 18 2.575 1.309 0.794 1.00 0.00 O ATOM 290 CB TYR A 18 3.897 1.501 -2.532 1.00 0.00 C ATOM 291 CG TYR A 18 4.430 0.081 -2.427 1.00 0.00 C ATOM 292 CD1 TYR A 18 5.647 -0.187 -1.766 1.00 0.00 C ATOM 293 CD2 TYR A 18 3.761 -0.960 -3.099 1.00 0.00 C ATOM 294 CE1 TYR A 18 6.211 -1.474 -1.798 1.00 0.00 C ATOM 295 CE2 TYR A 18 4.312 -2.256 -3.117 1.00 0.00 C ATOM 296 CZ TYR A 18 5.547 -2.511 -2.487 1.00 0.00 C ATOM 297 OH TYR A 18 6.098 -3.751 -2.556 1.00 0.00 O ATOM 0 H TYR A 18 4.722 1.796 0.367 1.00 0.00 H new ATOM 0 HA TYR A 18 3.006 3.153 -1.540 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.037 1.485 -3.201 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.663 2.110 -3.012 1.00 0.00 H new ATOM 0 HD1 TYR A 18 6.150 0.604 -1.230 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.825 -0.764 -3.601 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.148 -1.668 -1.298 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.787 -3.057 -3.615 1.00 0.00 H new ATOM 0 HH TYR A 18 5.508 -4.343 -3.067 1.00 0.00 H new ATOM 307 N TYR A 19 1.375 0.932 -1.059 1.00 0.00 N ATOM 308 CA TYR A 19 0.400 0.044 -0.447 1.00 0.00 C ATOM 309 C TYR A 19 0.284 -1.222 -1.287 1.00 0.00 C ATOM 310 O TYR A 19 0.450 -1.224 -2.508 1.00 0.00 O ATOM 311 CB TYR A 19 -0.959 0.744 -0.277 1.00 0.00 C ATOM 312 CG TYR A 19 -1.224 1.271 1.124 1.00 0.00 C ATOM 313 CD1 TYR A 19 -0.395 2.263 1.674 1.00 0.00 C ATOM 314 CD2 TYR A 19 -2.307 0.779 1.879 1.00 0.00 C ATOM 315 CE1 TYR A 19 -0.634 2.738 2.976 1.00 0.00 C ATOM 316 CE2 TYR A 19 -2.588 1.290 3.160 1.00 0.00 C ATOM 317 CZ TYR A 19 -1.742 2.274 3.714 1.00 0.00 C ATOM 318 OH TYR A 19 -1.982 2.769 4.957 1.00 0.00 O ATOM 0 H TYR A 19 1.175 1.134 -2.039 1.00 0.00 H new ATOM 0 HA TYR A 19 0.736 -0.229 0.553 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.017 1.574 -0.981 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.750 0.044 -0.544 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.426 2.661 1.097 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.931 -0.002 1.469 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.036 3.463 3.414 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.443 0.932 3.714 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.784 2.345 5.329 1.00 0.00 H new ATOM 328 N PHE A 20 -0.016 -2.308 -0.590 1.00 0.00 N ATOM 329 CA PHE A 20 -0.031 -3.664 -1.098 1.00 0.00 C ATOM 330 C PHE A 20 -1.239 -4.370 -0.521 1.00 0.00 C ATOM 331 O PHE A 20 -1.418 -4.405 0.699 1.00 0.00 O ATOM 332 CB PHE A 20 1.250 -4.349 -0.643 1.00 0.00 C ATOM 333 CG PHE A 20 1.406 -5.793 -1.081 1.00 0.00 C ATOM 334 CD1 PHE A 20 2.007 -6.087 -2.318 1.00 0.00 C ATOM 335 CD2 PHE A 20 0.958 -6.844 -0.256 1.00 0.00 C ATOM 336 CE1 PHE A 20 2.130 -7.420 -2.747 1.00 0.00 C ATOM 337 CE2 PHE A 20 1.111 -8.179 -0.673 1.00 0.00 C ATOM 338 CZ PHE A 20 1.687 -8.467 -1.921 1.00 0.00 C ATOM 0 H PHE A 20 -0.268 -2.260 0.397 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.088 -3.685 -2.186 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.100 -3.779 -1.019 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.296 -4.310 0.445 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.376 -5.285 -2.941 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.497 -6.625 0.696 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.565 -7.639 -3.711 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.785 -8.984 -0.032 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.789 -9.492 -2.246 1.00 0.00 H new ATOM 348 N ASN A 21 -2.074 -4.908 -1.400 1.00 0.00 N ATOM 349 CA ASN A 21 -3.199 -5.720 -0.997 1.00 0.00 C ATOM 350 C ASN A 21 -2.716 -7.111 -0.573 1.00 0.00 C ATOM 351 O ASN A 21 -2.465 -7.961 -1.418 1.00 0.00 O ATOM 352 CB ASN A 21 -4.243 -5.728 -2.112 1.00 0.00 C ATOM 353 CG ASN A 21 -5.572 -6.199 -1.559 1.00 0.00 C ATOM 354 OD1 ASN A 21 -5.663 -7.274 -0.992 1.00 0.00 O ATOM 355 ND2 ASN A 21 -6.613 -5.393 -1.625 1.00 0.00 N ATOM 0 H ASN A 21 -1.985 -4.790 -2.409 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.691 -5.299 -0.120 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.347 -4.728 -2.534 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.921 -6.384 -2.921 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.499 -5.668 -1.201 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.533 -4.494 -2.100 1.00 0.00 H new ATOM 362 N HIS A 22 -2.575 -7.365 0.732 1.00 0.00 N ATOM 363 CA HIS A 22 -2.127 -8.680 1.214 1.00 0.00 C ATOM 364 C HIS A 22 -3.154 -9.803 0.994 1.00 0.00 C ATOM 365 O HIS A 22 -2.805 -10.974 1.123 1.00 0.00 O ATOM 366 CB HIS A 22 -1.645 -8.584 2.670 1.00 0.00 C ATOM 367 CG HIS A 22 -2.711 -8.272 3.692 1.00 0.00 C ATOM 368 ND1 HIS A 22 -3.594 -9.198 4.242 1.00 0.00 N ATOM 369 CD2 HIS A 22 -2.917 -7.058 4.277 1.00 0.00 C ATOM 370 CE1 HIS A 22 -4.323 -8.520 5.138 1.00 0.00 C ATOM 371 NE2 HIS A 22 -3.942 -7.229 5.180 1.00 0.00 N ATOM 0 H HIS A 22 -2.762 -6.686 1.469 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.276 -8.972 0.599 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -1.173 -9.529 2.941 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -0.875 -7.815 2.729 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -2.382 -6.143 4.072 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -5.108 -8.949 5.743 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -4.343 -6.505 5.776 1.00 0.00 H new ATOM 379 N ILE A 23 -4.384 -9.456 0.592 1.00 0.00 N ATOM 380 CA ILE A 23 -5.482 -10.381 0.300 1.00 0.00 C ATOM 381 C ILE A 23 -5.552 -10.741 -1.200 1.00 0.00 C ATOM 382 O ILE A 23 -5.926 -11.866 -1.524 1.00 0.00 O ATOM 383 CB ILE A 23 -6.783 -9.766 0.881 1.00 0.00 C ATOM 384 CG1 ILE A 23 -6.743 -9.862 2.426 1.00 0.00 C ATOM 385 CG2 ILE A 23 -8.062 -10.391 0.319 1.00 0.00 C ATOM 386 CD1 ILE A 23 -7.973 -9.305 3.159 1.00 0.00 C ATOM 0 H ILE A 23 -4.650 -8.481 0.456 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.319 -11.345 0.782 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.817 -8.721 0.572 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.620 -10.909 2.704 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.860 -9.332 2.782 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.930 -9.911 0.771 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.091 -10.251 -0.762 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.077 -11.457 0.547 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.840 -9.423 4.234 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.090 -8.248 2.921 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.863 -9.849 2.842 1.00 0.00 H new ATOM 398 N THR A 24 -5.161 -9.839 -2.117 1.00 0.00 N ATOM 399 CA THR A 24 -5.175 -10.078 -3.582 1.00 0.00 C ATOM 400 C THR A 24 -3.804 -10.055 -4.267 1.00 0.00 C ATOM 401 O THR A 24 -3.691 -10.401 -5.440 1.00 0.00 O ATOM 402 CB THR A 24 -6.041 -9.050 -4.316 1.00 0.00 C ATOM 403 OG1 THR A 24 -5.438 -7.775 -4.303 1.00 0.00 O ATOM 404 CG2 THR A 24 -7.461 -8.923 -3.763 1.00 0.00 C ATOM 0 H THR A 24 -4.821 -8.911 -1.865 1.00 0.00 H new ATOM 0 HA THR A 24 -5.578 -11.088 -3.654 1.00 0.00 H new ATOM 0 HB THR A 24 -6.118 -9.429 -5.335 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.010 -7.138 -4.779 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.009 -8.176 -4.336 1.00 0.00 H new ATOM 0 HG22 THR A 24 -7.969 -9.884 -3.840 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.418 -8.618 -2.717 1.00 0.00 H new ATOM 412 N ASN A 25 -2.781 -9.605 -3.545 1.00 0.00 N ATOM 413 CA ASN A 25 -1.401 -9.331 -3.964 1.00 0.00 C ATOM 414 C ASN A 25 -1.228 -8.130 -4.920 1.00 0.00 C ATOM 415 O ASN A 25 -0.132 -7.928 -5.446 1.00 0.00 O ATOM 416 CB ASN A 25 -0.699 -10.621 -4.431 1.00 0.00 C ATOM 417 CG ASN A 25 -0.817 -11.784 -3.450 1.00 0.00 C ATOM 418 OD1 ASN A 25 -1.098 -12.909 -3.827 1.00 0.00 O ATOM 419 ND2 ASN A 25 -0.601 -11.564 -2.167 1.00 0.00 N ATOM 0 H ASN A 25 -2.906 -9.402 -2.553 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.879 -8.986 -3.072 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.120 -10.924 -5.390 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.356 -10.407 -4.599 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.670 -12.332 -1.499 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.365 -10.626 -1.843 1.00 0.00 H new ATOM 426 N ALA A 26 -2.267 -7.307 -5.125 1.00 0.00 N ATOM 427 CA ALA A 26 -2.130 -6.033 -5.845 1.00 0.00 C ATOM 428 C ALA A 26 -1.184 -5.037 -5.133 1.00 0.00 C ATOM 429 O ALA A 26 -0.954 -5.131 -3.928 1.00 0.00 O ATOM 430 CB ALA A 26 -3.525 -5.424 -6.024 1.00 0.00 C ATOM 0 H ALA A 26 -3.214 -7.502 -4.801 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.674 -6.236 -6.814 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.443 -4.477 -6.557 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.150 -6.109 -6.596 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.975 -5.252 -5.046 1.00 0.00 H new ATOM 436 N SER A 27 -0.678 -4.031 -5.858 1.00 0.00 N ATOM 437 CA SER A 27 0.155 -2.939 -5.321 1.00 0.00 C ATOM 438 C SER A 27 -0.150 -1.613 -6.012 1.00 0.00 C ATOM 439 O SER A 27 -0.501 -1.576 -7.191 1.00 0.00 O ATOM 440 CB SER A 27 1.649 -3.261 -5.420 1.00 0.00 C ATOM 441 OG SER A 27 1.986 -3.919 -6.623 1.00 0.00 O ATOM 0 H SER A 27 -0.839 -3.949 -6.862 1.00 0.00 H new ATOM 0 HA SER A 27 -0.097 -2.841 -4.265 1.00 0.00 H new ATOM 0 HB2 SER A 27 2.222 -2.337 -5.344 1.00 0.00 H new ATOM 0 HB3 SER A 27 1.939 -3.886 -4.575 1.00 0.00 H new ATOM 0 HG SER A 27 2.949 -4.100 -6.638 1.00 0.00 H new ATOM 447 N GLN A 28 -0.047 -0.528 -5.240 1.00 0.00 N ATOM 448 CA GLN A 28 -0.436 0.827 -5.636 1.00 0.00 C ATOM 449 C GLN A 28 0.307 1.839 -4.752 1.00 0.00 C ATOM 450 O GLN A 28 0.431 1.618 -3.552 1.00 0.00 O ATOM 451 CB GLN A 28 -1.954 0.934 -5.425 1.00 0.00 C ATOM 452 CG GLN A 28 -2.583 2.224 -5.956 1.00 0.00 C ATOM 453 CD GLN A 28 -4.029 2.323 -5.492 1.00 0.00 C ATOM 454 OE1 GLN A 28 -4.971 2.032 -6.210 1.00 0.00 O ATOM 455 NE2 GLN A 28 -4.252 2.722 -4.258 1.00 0.00 N ATOM 0 H GLN A 28 0.322 -0.571 -4.290 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.184 1.035 -6.676 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.435 0.085 -5.910 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.166 0.855 -4.359 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.018 3.087 -5.602 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.539 2.239 -7.045 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.469 2.967 -3.652 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -5.208 2.786 -3.908 1.00 0.00 H new ATOM 464 N PHE A 29 0.811 2.949 -5.309 1.00 0.00 N ATOM 465 CA PHE A 29 1.539 3.955 -4.512 1.00 0.00 C ATOM 466 C PHE A 29 0.582 4.933 -3.796 1.00 0.00 C ATOM 467 O PHE A 29 0.982 5.609 -2.842 1.00 0.00 O ATOM 468 CB PHE A 29 2.616 4.656 -5.352 1.00 0.00 C ATOM 469 CG PHE A 29 3.844 3.836 -5.764 1.00 0.00 C ATOM 470 CD1 PHE A 29 3.819 2.429 -5.926 1.00 0.00 C ATOM 471 CD2 PHE A 29 5.045 4.523 -6.046 1.00 0.00 C ATOM 472 CE1 PHE A 29 4.927 1.757 -6.467 1.00 0.00 C ATOM 473 CE2 PHE A 29 6.168 3.841 -6.546 1.00 0.00 C ATOM 474 CZ PHE A 29 6.102 2.460 -6.784 1.00 0.00 C ATOM 0 H PHE A 29 0.731 3.175 -6.300 1.00 0.00 H new ATOM 0 HA PHE A 29 2.066 3.433 -3.714 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.143 5.030 -6.260 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.965 5.524 -4.793 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.943 1.870 -5.632 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.102 5.588 -5.875 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.876 0.692 -6.641 1.00 0.00 H new ATOM 0 HE2 PHE A 29 7.082 4.380 -6.747 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.949 1.940 -7.208 1.00 0.00 H new ATOM 484 N GLU A 30 -0.672 5.040 -4.262 1.00 0.00 N ATOM 485 CA GLU A 30 -1.732 5.750 -3.541 1.00 0.00 C ATOM 486 C GLU A 30 -2.256 4.862 -2.400 1.00 0.00 C ATOM 487 O GLU A 30 -2.309 3.641 -2.548 1.00 0.00 O ATOM 488 CB GLU A 30 -2.808 6.286 -4.496 1.00 0.00 C ATOM 489 CG GLU A 30 -3.866 7.176 -3.814 1.00 0.00 C ATOM 490 CD GLU A 30 -3.278 8.156 -2.783 1.00 0.00 C ATOM 491 OE1 GLU A 30 -2.293 8.876 -3.074 1.00 0.00 O ATOM 492 OE2 GLU A 30 -3.680 8.058 -1.600 1.00 0.00 O ATOM 0 H GLU A 30 -0.976 4.636 -5.148 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.331 6.648 -3.072 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -2.324 6.857 -5.288 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.309 5.443 -4.972 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.399 7.742 -4.578 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.600 6.539 -3.320 1.00 0.00 H new ATOM 499 N ARG A 31 -2.570 5.474 -1.251 1.00 0.00 N ATOM 500 CA ARG A 31 -2.882 4.830 0.031 1.00 0.00 C ATOM 501 C ARG A 31 -4.370 4.497 0.301 1.00 0.00 C ATOM 502 O ARG A 31 -5.169 5.421 0.464 1.00 0.00 O ATOM 503 CB ARG A 31 -2.329 5.731 1.159 1.00 0.00 C ATOM 504 CG ARG A 31 -0.798 5.653 1.353 1.00 0.00 C ATOM 505 CD ARG A 31 -0.006 6.965 1.259 1.00 0.00 C ATOM 506 NE ARG A 31 0.385 7.283 -0.126 1.00 0.00 N ATOM 507 CZ ARG A 31 -0.191 8.152 -0.939 1.00 0.00 C ATOM 508 NH1 ARG A 31 -1.185 8.920 -0.578 1.00 0.00 N ATOM 509 NH2 ARG A 31 0.160 8.210 -2.193 1.00 0.00 N ATOM 0 H ARG A 31 -2.616 6.491 -1.188 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.407 3.850 -0.006 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.603 6.765 0.948 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.815 5.458 2.096 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.604 5.212 2.331 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.399 4.964 0.608 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.608 7.780 1.661 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.887 6.893 1.879 1.00 0.00 H new ATOM 0 HE ARG A 31 1.189 6.777 -0.498 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.553 8.866 0.372 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.593 9.574 -1.246 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.881 7.584 -2.550 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.287 8.882 -2.817 1.00 0.00 H new