USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 234 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -130:sc= 0 (180deg=-0.00732) USER MOD Single : A 13 ASN : amide:sc= -0.254 K(o=-0.25,f=-8.1!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.888 K(o=0.89,f=-8.5!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc=0.000604 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.55 K(o=0.55,f=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 -8.505 -4.182 2.479 1.00 0.00 N ATOM 26 CA LEU A 2 -8.014 -3.947 1.113 1.00 0.00 C ATOM 27 C LEU A 2 -8.915 -4.663 0.070 1.00 0.00 C ATOM 28 O LEU A 2 -9.627 -5.607 0.435 1.00 0.00 O ATOM 29 CB LEU A 2 -6.552 -4.447 1.059 1.00 0.00 C ATOM 30 CG LEU A 2 -5.490 -3.334 1.072 1.00 0.00 C ATOM 31 CD1 LEU A 2 -5.527 -2.366 2.254 1.00 0.00 C ATOM 32 CD2 LEU A 2 -4.109 -3.977 1.080 1.00 0.00 C ATOM 0 HA LEU A 2 -8.049 -2.887 0.863 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.377 -5.107 1.908 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.420 -5.045 0.158 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.712 -2.743 0.183 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.730 -1.630 2.147 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.490 -1.857 2.277 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.387 -2.920 3.182 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.346 -3.199 1.089 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.003 -4.600 1.968 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -3.989 -4.593 0.188 1.00 0.00 H new ATOM 44 N PRO A 3 -8.905 -4.250 -1.218 1.00 0.00 N ATOM 45 CA PRO A 3 -9.700 -4.881 -2.280 1.00 0.00 C ATOM 46 C PRO A 3 -9.199 -6.296 -2.653 1.00 0.00 C ATOM 47 O PRO A 3 -8.108 -6.694 -2.230 1.00 0.00 O ATOM 48 CB PRO A 3 -9.639 -3.925 -3.485 1.00 0.00 C ATOM 49 CG PRO A 3 -9.041 -2.633 -2.936 1.00 0.00 C ATOM 50 CD PRO A 3 -8.190 -3.112 -1.771 1.00 0.00 C ATOM 0 HA PRO A 3 -10.724 -5.035 -1.939 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.023 -4.337 -4.284 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.631 -3.754 -3.903 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.443 -2.116 -3.686 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.815 -1.938 -2.610 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.192 -3.398 -2.104 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.064 -2.326 -1.026 1.00 0.00 H new ATOM 58 N PRO A 4 -9.946 -7.062 -3.477 1.00 0.00 N ATOM 59 CA PRO A 4 -9.572 -8.422 -3.877 1.00 0.00 C ATOM 60 C PRO A 4 -8.159 -8.528 -4.478 1.00 0.00 C ATOM 61 O PRO A 4 -7.785 -7.776 -5.382 1.00 0.00 O ATOM 62 CB PRO A 4 -10.653 -8.874 -4.866 1.00 0.00 C ATOM 63 CG PRO A 4 -11.877 -8.076 -4.422 1.00 0.00 C ATOM 64 CD PRO A 4 -11.269 -6.741 -3.997 1.00 0.00 C ATOM 0 HA PRO A 4 -9.524 -9.069 -3.001 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.377 -8.650 -5.896 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.829 -9.948 -4.809 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.597 -7.954 -5.231 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.402 -8.563 -3.600 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.203 -6.054 -4.841 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.882 -6.255 -3.238 1.00 0.00 H new ATOM 72 N GLY A 5 -7.369 -9.474 -3.962 1.00 0.00 N ATOM 73 CA GLY A 5 -5.986 -9.747 -4.375 1.00 0.00 C ATOM 74 C GLY A 5 -4.919 -8.766 -3.860 1.00 0.00 C ATOM 75 O GLY A 5 -3.732 -9.073 -3.969 1.00 0.00 O ATOM 0 H GLY A 5 -7.685 -10.095 -3.217 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.720 -10.750 -4.041 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.948 -9.754 -5.464 1.00 0.00 H new ATOM 79 N TRP A 6 -5.294 -7.626 -3.272 1.00 0.00 N ATOM 80 CA TRP A 6 -4.361 -6.692 -2.628 1.00 0.00 C ATOM 81 C TRP A 6 -3.970 -7.091 -1.195 1.00 0.00 C ATOM 82 O TRP A 6 -4.797 -7.591 -0.429 1.00 0.00 O ATOM 83 CB TRP A 6 -4.922 -5.266 -2.638 1.00 0.00 C ATOM 84 CG TRP A 6 -5.003 -4.576 -3.964 1.00 0.00 C ATOM 85 CD1 TRP A 6 -6.041 -4.657 -4.825 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.944 -3.879 -4.692 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.754 -3.944 -5.971 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.457 -3.481 -5.965 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.610 -3.518 -4.398 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.683 -2.784 -6.903 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.826 -2.808 -5.329 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.358 -2.444 -6.580 1.00 0.00 C ATOM 0 H TRP A 6 -6.266 -7.321 -3.228 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.448 -6.735 -3.223 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.924 -5.293 -2.209 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.308 -4.656 -1.976 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.958 -5.198 -4.644 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.419 -3.780 -6.727 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.184 -3.791 -3.444 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.099 -2.512 -7.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.809 -2.541 -5.081 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.749 -1.904 -7.290 1.00 0.00 H new ATOM 103 N GLU A 7 -2.726 -6.800 -0.806 1.00 0.00 N ATOM 104 CA GLU A 7 -2.218 -6.902 0.567 1.00 0.00 C ATOM 105 C GLU A 7 -1.098 -5.869 0.835 1.00 0.00 C ATOM 106 O GLU A 7 -0.368 -5.470 -0.079 1.00 0.00 O ATOM 107 CB GLU A 7 -1.785 -8.359 0.841 1.00 0.00 C ATOM 108 CG GLU A 7 -1.099 -8.701 2.179 1.00 0.00 C ATOM 109 CD GLU A 7 -1.815 -8.267 3.479 1.00 0.00 C ATOM 110 OE1 GLU A 7 -1.512 -8.845 4.550 1.00 0.00 O ATOM 111 OE2 GLU A 7 -2.651 -7.330 3.479 1.00 0.00 O ATOM 0 H GLU A 7 -2.017 -6.474 -1.463 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.011 -6.654 1.272 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.673 -8.986 0.758 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.108 -8.656 0.040 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.957 -9.781 2.218 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.107 -8.249 2.174 1.00 0.00 H new ATOM 118 N LYS A 8 -0.952 -5.420 2.090 1.00 0.00 N ATOM 119 CA LYS A 8 0.161 -4.552 2.524 1.00 0.00 C ATOM 120 C LYS A 8 1.522 -5.247 2.441 1.00 0.00 C ATOM 121 O LYS A 8 1.641 -6.451 2.687 1.00 0.00 O ATOM 122 CB LYS A 8 -0.077 -3.975 3.930 1.00 0.00 C ATOM 123 CG LYS A 8 -0.962 -2.723 3.859 1.00 0.00 C ATOM 124 CD LYS A 8 -1.236 -2.103 5.237 1.00 0.00 C ATOM 125 CE LYS A 8 0.030 -1.496 5.863 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.265 -0.852 7.169 1.00 0.00 N ATOM 0 H LYS A 8 -1.605 -5.648 2.840 1.00 0.00 H new ATOM 0 HA LYS A 8 0.185 -3.721 1.819 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.551 -4.726 4.562 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.878 -3.726 4.393 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.481 -1.981 3.222 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.910 -2.981 3.388 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.998 -1.330 5.140 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.639 -2.866 5.903 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.779 -2.276 6.001 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.458 -0.761 5.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.610 -0.453 7.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.962 -0.092 7.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.650 -1.560 7.826 1.00 0.00 H new ATOM 140 N ARG A 9 2.556 -4.480 2.102 1.00 0.00 N ATOM 141 CA ARG A 9 3.939 -4.930 1.858 1.00 0.00 C ATOM 142 C ARG A 9 4.939 -3.901 2.405 1.00 0.00 C ATOM 143 O ARG A 9 4.563 -2.770 2.717 1.00 0.00 O ATOM 144 CB ARG A 9 4.106 -5.156 0.337 1.00 0.00 C ATOM 145 CG ARG A 9 4.982 -6.368 -0.035 1.00 0.00 C ATOM 146 CD ARG A 9 4.209 -7.693 -0.143 1.00 0.00 C ATOM 147 NE ARG A 9 3.449 -8.010 1.081 1.00 0.00 N ATOM 148 CZ ARG A 9 3.468 -9.108 1.813 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.704 -9.169 2.864 1.00 0.00 N ATOM 150 NH2 ARG A 9 4.219 -10.137 1.541 1.00 0.00 N ATOM 0 H ARG A 9 2.454 -3.472 1.982 1.00 0.00 H new ATOM 0 HA ARG A 9 4.141 -5.866 2.379 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.120 -5.286 -0.109 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.541 -4.260 -0.105 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.474 -6.168 -0.987 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.767 -6.478 0.713 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.523 -7.641 -0.988 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.910 -8.502 -0.350 1.00 0.00 H new ATOM 0 HE ARG A 9 2.820 -7.277 1.408 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.107 -8.378 3.107 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.702 -10.007 3.445 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.833 -10.119 0.727 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.193 -10.960 2.142 1.00 0.00 H new ATOM 164 N MET A 10 6.215 -4.272 2.533 1.00 0.00 N ATOM 165 CA MET A 10 7.244 -3.400 3.116 1.00 0.00 C ATOM 166 C MET A 10 8.653 -3.747 2.615 1.00 0.00 C ATOM 167 O MET A 10 9.030 -4.919 2.519 1.00 0.00 O ATOM 168 CB MET A 10 7.177 -3.477 4.654 1.00 0.00 C ATOM 169 CG MET A 10 8.007 -2.384 5.340 1.00 0.00 C ATOM 170 SD MET A 10 8.061 -2.479 7.150 1.00 0.00 S ATOM 171 CE MET A 10 9.216 -3.864 7.359 1.00 0.00 C ATOM 0 H MET A 10 6.566 -5.183 2.237 1.00 0.00 H new ATOM 0 HA MET A 10 7.040 -2.379 2.793 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.138 -3.392 4.973 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.531 -4.455 4.980 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.027 -2.431 4.959 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.605 -1.412 5.055 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.789 -4.593 8.048 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.394 -4.338 6.394 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.159 -3.494 7.760 1.00 0.00 H new ATOM 181 N PHE A 11 9.430 -2.711 2.301 1.00 0.00 N ATOM 182 CA PHE A 11 10.843 -2.777 1.925 1.00 0.00 C ATOM 183 C PHE A 11 11.821 -3.046 3.084 1.00 0.00 C ATOM 184 O PHE A 11 11.498 -2.799 4.249 1.00 0.00 O ATOM 185 CB PHE A 11 11.212 -1.499 1.157 1.00 0.00 C ATOM 186 CG PHE A 11 10.583 -1.361 -0.215 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.577 -0.397 -0.424 1.00 0.00 C ATOM 188 CD2 PHE A 11 11.012 -2.165 -1.288 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.007 -0.234 -1.697 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.438 -2.004 -2.563 1.00 0.00 C ATOM 191 CZ PHE A 11 9.436 -1.037 -2.768 1.00 0.00 C ATOM 0 H PHE A 11 9.074 -1.755 2.302 1.00 0.00 H new ATOM 0 HA PHE A 11 10.956 -3.655 1.289 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.923 -0.637 1.759 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.296 -1.462 1.047 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.243 0.219 0.398 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.782 -2.906 -1.133 1.00 0.00 H new ATOM 0 HE1 PHE A 11 8.239 0.509 -1.853 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.767 -2.623 -3.385 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.997 -0.912 -3.747 1.00 0.00 H new ATOM 201 N ALA A 12 13.047 -3.487 2.779 1.00 0.00 N ATOM 202 CA ALA A 12 14.094 -3.756 3.778 1.00 0.00 C ATOM 203 C ALA A 12 14.543 -2.505 4.574 1.00 0.00 C ATOM 204 O ALA A 12 15.047 -2.628 5.694 1.00 0.00 O ATOM 205 CB ALA A 12 15.279 -4.403 3.050 1.00 0.00 C ATOM 0 H ALA A 12 13.346 -3.670 1.821 1.00 0.00 H new ATOM 0 HA ALA A 12 13.680 -4.426 4.532 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.074 -4.615 3.765 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.955 -5.332 2.582 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.652 -3.722 2.285 1.00 0.00 H new ATOM 211 N ASN A 13 14.335 -1.304 4.022 1.00 0.00 N ATOM 212 CA ASN A 13 14.562 -0.008 4.684 1.00 0.00 C ATOM 213 C ASN A 13 13.440 0.414 5.669 1.00 0.00 C ATOM 214 O ASN A 13 13.574 1.439 6.343 1.00 0.00 O ATOM 215 CB ASN A 13 14.805 1.069 3.601 1.00 0.00 C ATOM 216 CG ASN A 13 13.650 1.242 2.622 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.534 0.811 2.889 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.914 1.868 1.485 1.00 0.00 N ATOM 0 H ASN A 13 13.991 -1.201 3.067 1.00 0.00 H new ATOM 0 HA ASN A 13 15.444 -0.116 5.315 1.00 0.00 H new ATOM 0 HB2 ASN A 13 14.998 2.024 4.091 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.704 0.810 3.042 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.175 2.006 0.795 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.856 2.212 1.299 1.00 0.00 H new ATOM 224 N GLY A 14 12.339 -0.346 5.759 1.00 0.00 N ATOM 225 CA GLY A 14 11.184 -0.049 6.617 1.00 0.00 C ATOM 226 C GLY A 14 10.088 0.821 5.978 1.00 0.00 C ATOM 227 O GLY A 14 9.237 1.344 6.703 1.00 0.00 O ATOM 0 H GLY A 14 12.225 -1.206 5.223 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.737 -0.992 6.933 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.542 0.451 7.517 1.00 0.00 H new ATOM 231 N THR A 15 10.069 0.976 4.649 1.00 0.00 N ATOM 232 CA THR A 15 9.067 1.786 3.924 1.00 0.00 C ATOM 233 C THR A 15 7.940 0.858 3.463 1.00 0.00 C ATOM 234 O THR A 15 8.186 -0.178 2.845 1.00 0.00 O ATOM 235 CB THR A 15 9.717 2.452 2.697 1.00 0.00 C ATOM 236 OG1 THR A 15 10.584 3.477 3.134 1.00 0.00 O ATOM 237 CG2 THR A 15 8.725 3.091 1.720 1.00 0.00 C ATOM 0 H THR A 15 10.755 0.539 4.034 1.00 0.00 H new ATOM 0 HA THR A 15 8.675 2.564 4.579 1.00 0.00 H new ATOM 0 HB THR A 15 10.231 1.650 2.168 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.003 3.904 2.358 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.270 3.536 0.887 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.044 2.328 1.342 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.155 3.864 2.234 1.00 0.00 H new ATOM 245 N VAL A 16 6.690 1.241 3.741 1.00 0.00 N ATOM 246 CA VAL A 16 5.481 0.435 3.475 1.00 0.00 C ATOM 247 C VAL A 16 4.889 0.836 2.119 1.00 0.00 C ATOM 248 O VAL A 16 4.913 2.007 1.727 1.00 0.00 O ATOM 249 CB VAL A 16 4.445 0.647 4.604 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.034 0.125 4.297 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.907 -0.056 5.887 1.00 0.00 C ATOM 0 H VAL A 16 6.479 2.143 4.169 1.00 0.00 H new ATOM 0 HA VAL A 16 5.747 -0.622 3.447 1.00 0.00 H new ATOM 0 HB VAL A 16 4.385 1.730 4.712 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.381 0.320 5.148 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.642 0.632 3.415 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.076 -0.948 4.110 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.169 0.101 6.674 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.014 -1.124 5.698 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.866 0.355 6.202 1.00 0.00 H new ATOM 261 N TYR A 17 4.336 -0.150 1.414 1.00 0.00 N ATOM 262 CA TYR A 17 3.633 -0.002 0.138 1.00 0.00 C ATOM 263 C TYR A 17 2.519 -1.064 0.040 1.00 0.00 C ATOM 264 O TYR A 17 2.302 -1.860 0.958 1.00 0.00 O ATOM 265 CB TYR A 17 4.649 -0.104 -1.018 1.00 0.00 C ATOM 266 CG TYR A 17 5.332 -1.446 -1.238 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.436 -1.816 -0.444 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.930 -2.276 -2.306 1.00 0.00 C ATOM 269 CE1 TYR A 17 7.165 -2.984 -0.743 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.651 -3.449 -2.602 1.00 0.00 C ATOM 271 CZ TYR A 17 6.785 -3.793 -1.835 1.00 0.00 C ATOM 272 OH TYR A 17 7.509 -4.900 -2.152 1.00 0.00 O ATOM 0 H TYR A 17 4.367 -1.119 1.731 1.00 0.00 H new ATOM 0 HA TYR A 17 3.157 0.976 0.071 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.137 0.168 -1.941 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.424 0.644 -0.852 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.724 -1.202 0.397 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.067 -2.011 -2.898 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.015 -3.260 -0.136 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.336 -4.085 -3.416 1.00 0.00 H new ATOM 0 HH TYR A 17 7.108 -5.342 -2.930 1.00 0.00 H new ATOM 282 N TYR A 18 1.782 -1.064 -1.067 1.00 0.00 N ATOM 283 CA TYR A 18 0.636 -1.940 -1.315 1.00 0.00 C ATOM 284 C TYR A 18 0.920 -2.779 -2.566 1.00 0.00 C ATOM 285 O TYR A 18 1.447 -2.268 -3.559 1.00 0.00 O ATOM 286 CB TYR A 18 -0.621 -1.075 -1.481 1.00 0.00 C ATOM 287 CG TYR A 18 -0.863 -0.125 -0.318 1.00 0.00 C ATOM 288 CD1 TYR A 18 -0.344 1.186 -0.347 1.00 0.00 C ATOM 289 CD2 TYR A 18 -1.566 -0.568 0.818 1.00 0.00 C ATOM 290 CE1 TYR A 18 -0.507 2.042 0.759 1.00 0.00 C ATOM 291 CE2 TYR A 18 -1.746 0.287 1.921 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.210 1.592 1.899 1.00 0.00 C ATOM 293 OH TYR A 18 -1.373 2.408 2.975 1.00 0.00 O ATOM 0 H TYR A 18 1.971 -0.432 -1.845 1.00 0.00 H new ATOM 0 HA TYR A 18 0.471 -2.620 -0.480 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.535 -0.496 -2.401 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.488 -1.726 -1.594 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.182 1.536 -1.223 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.969 -1.569 0.843 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.096 3.040 0.736 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.295 -0.056 2.785 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.881 1.938 3.668 1.00 0.00 H new ATOM 303 N PHE A 19 0.573 -4.067 -2.525 1.00 0.00 N ATOM 304 CA PHE A 19 0.894 -5.034 -3.575 1.00 0.00 C ATOM 305 C PHE A 19 -0.243 -6.014 -3.896 1.00 0.00 C ATOM 306 O PHE A 19 -0.883 -6.536 -2.983 1.00 0.00 O ATOM 307 CB PHE A 19 2.209 -5.747 -3.232 1.00 0.00 C ATOM 308 CG PHE A 19 2.565 -6.835 -4.219 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.013 -6.444 -5.489 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.401 -8.202 -3.922 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.285 -7.401 -6.473 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.701 -9.168 -4.902 1.00 0.00 C ATOM 313 CZ PHE A 19 3.138 -8.769 -6.179 1.00 0.00 C ATOM 0 H PHE A 19 0.052 -4.474 -1.748 1.00 0.00 H new ATOM 0 HA PHE A 19 1.025 -4.475 -4.501 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.016 -5.015 -3.200 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.132 -6.180 -2.235 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.149 -5.396 -5.709 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.047 -8.508 -2.948 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.607 -7.090 -7.456 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.595 -10.218 -4.673 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.360 -9.511 -6.931 1.00 0.00 H new ATOM 323 N ASN A 20 -0.500 -6.276 -5.179 1.00 0.00 N ATOM 324 CA ASN A 20 -1.519 -7.221 -5.627 1.00 0.00 C ATOM 325 C ASN A 20 -0.877 -8.556 -6.043 1.00 0.00 C ATOM 326 O ASN A 20 -0.143 -8.620 -7.031 1.00 0.00 O ATOM 327 CB ASN A 20 -2.329 -6.574 -6.756 1.00 0.00 C ATOM 328 CG ASN A 20 -3.588 -7.367 -7.042 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.546 -8.562 -7.290 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.741 -6.742 -7.040 1.00 0.00 N ATOM 0 H ASN A 20 0.003 -5.830 -5.946 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.203 -7.456 -4.811 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.592 -5.553 -6.481 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.720 -6.514 -7.658 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.599 -7.254 -7.245 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.780 -5.744 -6.833 1.00 0.00 H new ATOM 337 N HIS A 21 -1.172 -9.637 -5.316 1.00 0.00 N ATOM 338 CA HIS A 21 -0.572 -10.960 -5.563 1.00 0.00 C ATOM 339 C HIS A 21 -1.196 -11.707 -6.760 1.00 0.00 C ATOM 340 O HIS A 21 -0.581 -12.630 -7.301 1.00 0.00 O ATOM 341 CB HIS A 21 -0.598 -11.782 -4.261 1.00 0.00 C ATOM 342 CG HIS A 21 -1.813 -12.661 -4.051 1.00 0.00 C ATOM 343 ND1 HIS A 21 -1.884 -14.020 -4.374 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.993 -12.288 -3.473 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.100 -14.433 -3.977 1.00 0.00 C ATOM 346 NE2 HIS A 21 -3.785 -13.413 -3.432 1.00 0.00 N ATOM 0 H HIS A 21 -1.833 -9.624 -4.539 1.00 0.00 H new ATOM 0 HA HIS A 21 0.466 -10.810 -5.860 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.290 -12.413 -4.236 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.523 -11.094 -3.419 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.254 -11.302 -3.117 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.473 -15.441 -4.081 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.730 -13.464 -3.053 1.00 0.00 H new ATOM 354 N ILE A 22 -2.391 -11.296 -7.199 1.00 0.00 N ATOM 355 CA ILE A 22 -3.136 -11.870 -8.331 1.00 0.00 C ATOM 356 C ILE A 22 -2.672 -11.261 -9.666 1.00 0.00 C ATOM 357 O ILE A 22 -2.529 -11.971 -10.663 1.00 0.00 O ATOM 358 CB ILE A 22 -4.651 -11.619 -8.113 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.164 -12.155 -6.752 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.496 -12.170 -9.272 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.207 -13.679 -6.619 1.00 0.00 C ATOM 0 H ILE A 22 -2.888 -10.522 -6.758 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.945 -12.942 -8.379 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.771 -10.536 -8.092 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.528 -11.756 -5.961 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.167 -11.764 -6.582 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.551 -11.973 -9.079 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.200 -11.683 -10.201 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.338 -13.245 -9.359 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.580 -13.948 -5.631 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.868 -14.092 -7.381 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.204 -14.084 -6.750 1.00 0.00 H new ATOM 373 N THR A 23 -2.416 -9.948 -9.679 1.00 0.00 N ATOM 374 CA THR A 23 -2.115 -9.133 -10.875 1.00 0.00 C ATOM 375 C THR A 23 -0.681 -8.610 -10.995 1.00 0.00 C ATOM 376 O THR A 23 -0.304 -8.075 -12.041 1.00 0.00 O ATOM 377 CB THR A 23 -3.125 -7.983 -11.032 1.00 0.00 C ATOM 378 OG1 THR A 23 -2.790 -6.940 -10.148 1.00 0.00 O ATOM 379 CG2 THR A 23 -4.579 -8.352 -10.741 1.00 0.00 C ATOM 0 H THR A 23 -2.411 -9.395 -8.822 1.00 0.00 H new ATOM 0 HA THR A 23 -2.215 -9.838 -11.700 1.00 0.00 H new ATOM 0 HB THR A 23 -3.060 -7.700 -12.083 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.432 -6.207 -10.249 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.212 -7.475 -10.879 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.898 -9.141 -11.423 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.666 -8.704 -9.713 1.00 0.00 H new ATOM 387 N ASN A 24 0.125 -8.760 -9.939 1.00 0.00 N ATOM 388 CA ASN A 24 1.472 -8.193 -9.774 1.00 0.00 C ATOM 389 C ASN A 24 1.543 -6.645 -9.798 1.00 0.00 C ATOM 390 O ASN A 24 2.637 -6.080 -9.891 1.00 0.00 O ATOM 391 CB ASN A 24 2.482 -8.895 -10.705 1.00 0.00 C ATOM 392 CG ASN A 24 2.552 -10.395 -10.466 1.00 0.00 C ATOM 393 OD1 ASN A 24 2.906 -10.863 -9.392 1.00 0.00 O ATOM 394 ND2 ASN A 24 2.263 -11.199 -11.465 1.00 0.00 N ATOM 0 H ASN A 24 -0.159 -9.311 -9.129 1.00 0.00 H new ATOM 0 HA ASN A 24 1.773 -8.415 -8.750 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.205 -8.709 -11.743 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.471 -8.460 -10.556 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.334 -12.209 -11.344 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.968 -10.813 -12.362 1.00 0.00 H new ATOM 401 N ALA A 25 0.406 -5.943 -9.696 1.00 0.00 N ATOM 402 CA ALA A 25 0.370 -4.486 -9.533 1.00 0.00 C ATOM 403 C ALA A 25 0.949 -4.034 -8.173 1.00 0.00 C ATOM 404 O ALA A 25 0.895 -4.770 -7.185 1.00 0.00 O ATOM 405 CB ALA A 25 -1.073 -4.002 -9.723 1.00 0.00 C ATOM 0 H ALA A 25 -0.518 -6.374 -9.725 1.00 0.00 H new ATOM 0 HA ALA A 25 1.007 -4.032 -10.292 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.112 -2.919 -9.604 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.418 -4.270 -10.722 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.716 -4.472 -8.979 1.00 0.00 H new ATOM 411 N SER A 26 1.473 -2.806 -8.104 1.00 0.00 N ATOM 412 CA SER A 26 1.999 -2.190 -6.871 1.00 0.00 C ATOM 413 C SER A 26 1.706 -0.682 -6.801 1.00 0.00 C ATOM 414 O SER A 26 1.639 -0.010 -7.835 1.00 0.00 O ATOM 415 CB SER A 26 3.504 -2.452 -6.709 1.00 0.00 C ATOM 416 OG SER A 26 4.260 -1.924 -7.788 1.00 0.00 O ATOM 0 H SER A 26 1.547 -2.196 -8.918 1.00 0.00 H new ATOM 0 HA SER A 26 1.475 -2.665 -6.042 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.849 -2.009 -5.775 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.678 -3.526 -6.637 1.00 0.00 H new ATOM 0 HG SER A 26 5.211 -2.111 -7.644 1.00 0.00 H new ATOM 422 N GLN A 27 1.539 -0.143 -5.588 1.00 0.00 N ATOM 423 CA GLN A 27 1.270 1.280 -5.321 1.00 0.00 C ATOM 424 C GLN A 27 1.877 1.777 -4.000 1.00 0.00 C ATOM 425 O GLN A 27 1.959 1.032 -3.023 1.00 0.00 O ATOM 426 CB GLN A 27 -0.245 1.557 -5.257 1.00 0.00 C ATOM 427 CG GLN A 27 -0.973 1.530 -6.606 1.00 0.00 C ATOM 428 CD GLN A 27 -2.483 1.787 -6.525 1.00 0.00 C ATOM 429 OE1 GLN A 27 -3.213 1.578 -7.486 1.00 0.00 O ATOM 430 NE2 GLN A 27 -3.020 2.325 -5.447 1.00 0.00 N ATOM 0 H GLN A 27 1.588 -0.701 -4.736 1.00 0.00 H new ATOM 0 HA GLN A 27 1.736 1.813 -6.150 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.705 0.819 -4.600 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.400 2.534 -4.798 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.525 2.278 -7.260 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.808 0.559 -7.073 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.441 2.513 -4.628 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.014 2.553 -5.432 1.00 0.00 H new ATOM 439 N PHE A 28 2.244 3.062 -3.956 1.00 0.00 N ATOM 440 CA PHE A 28 2.630 3.774 -2.726 1.00 0.00 C ATOM 441 C PHE A 28 1.469 4.412 -1.938 1.00 0.00 C ATOM 442 O PHE A 28 1.603 4.739 -0.757 1.00 0.00 O ATOM 443 CB PHE A 28 3.797 4.739 -2.986 1.00 0.00 C ATOM 444 CG PHE A 28 5.148 4.060 -3.120 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.900 3.743 -1.971 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.664 3.756 -4.395 1.00 0.00 C ATOM 447 CE1 PHE A 28 7.166 3.143 -2.099 1.00 0.00 C ATOM 448 CE2 PHE A 28 6.927 3.150 -4.522 1.00 0.00 C ATOM 449 CZ PHE A 28 7.681 2.848 -3.374 1.00 0.00 C ATOM 0 H PHE A 28 2.283 3.650 -4.788 1.00 0.00 H new ATOM 0 HA PHE A 28 2.984 3.001 -2.044 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.593 5.301 -3.898 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.845 5.461 -2.171 1.00 0.00 H new ATOM 0 HD1 PHE A 28 5.504 3.961 -0.990 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.088 3.989 -5.278 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.743 2.909 -1.217 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.318 2.917 -5.501 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.654 2.390 -3.471 1.00 0.00 H new ATOM 459 N GLU A 29 0.314 4.560 -2.594 1.00 0.00 N ATOM 460 CA GLU A 29 -0.973 4.997 -2.027 1.00 0.00 C ATOM 461 C GLU A 29 -1.961 3.817 -2.002 1.00 0.00 C ATOM 462 O GLU A 29 -1.888 2.942 -2.872 1.00 0.00 O ATOM 463 CB GLU A 29 -1.494 6.183 -2.857 1.00 0.00 C ATOM 464 CG GLU A 29 -2.832 6.751 -2.353 1.00 0.00 C ATOM 465 CD GLU A 29 -3.284 8.037 -3.083 1.00 0.00 C ATOM 466 OE1 GLU A 29 -2.563 8.562 -3.968 1.00 0.00 O ATOM 467 OE2 GLU A 29 -4.389 8.543 -2.764 1.00 0.00 O ATOM 0 H GLU A 29 0.244 4.368 -3.593 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.852 5.329 -0.996 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.747 6.976 -2.849 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.611 5.866 -3.893 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.604 5.990 -2.467 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.747 6.961 -1.287 1.00 0.00 H new ATOM 474 N ARG A 30 -2.879 3.755 -1.022 1.00 0.00 N ATOM 475 CA ARG A 30 -3.714 2.557 -0.829 1.00 0.00 C ATOM 476 C ARG A 30 -4.617 2.250 -2.047 1.00 0.00 C ATOM 477 O ARG A 30 -5.105 3.177 -2.706 1.00 0.00 O ATOM 478 CB ARG A 30 -4.500 2.596 0.493 1.00 0.00 C ATOM 479 CG ARG A 30 -5.700 3.563 0.539 1.00 0.00 C ATOM 480 CD ARG A 30 -6.876 2.964 1.322 1.00 0.00 C ATOM 481 NE ARG A 30 -7.463 1.789 0.636 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.091 0.772 1.197 1.00 0.00 C ATOM 483 NH1 ARG A 30 -8.246 0.644 2.483 1.00 0.00 N ATOM 484 NH2 ARG A 30 -8.593 -0.159 0.447 1.00 0.00 N ATOM 0 H ARG A 30 -3.060 4.509 -0.360 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.022 1.718 -0.752 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.861 1.590 0.707 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.811 2.865 1.294 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.394 4.502 1.001 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.019 3.797 -0.477 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.537 2.671 2.316 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.645 3.725 1.459 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.372 1.763 -0.380 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.872 1.352 3.115 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.741 -0.165 2.859 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.501 -0.102 -0.567 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.080 -0.949 0.871 1.00 0.00 H new ATOM 498 N PRO A 31 -4.864 0.965 -2.354 1.00 0.00 N ATOM 499 CA PRO A 31 -5.687 0.543 -3.487 1.00 0.00 C ATOM 500 C PRO A 31 -7.195 0.719 -3.253 1.00 0.00 C ATOM 501 O PRO A 31 -7.670 0.744 -2.113 1.00 0.00 O ATOM 502 CB PRO A 31 -5.337 -0.930 -3.695 1.00 0.00 C ATOM 503 CG PRO A 31 -4.975 -1.402 -2.291 1.00 0.00 C ATOM 504 CD PRO A 31 -4.278 -0.191 -1.695 1.00 0.00 C ATOM 0 HA PRO A 31 -5.477 1.162 -4.360 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -6.178 -1.490 -4.104 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.505 -1.052 -4.388 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.859 -1.682 -1.718 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -4.321 -2.274 -2.314 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.428 -0.144 -0.616 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.202 -0.235 -1.866 1.00 0.00 H new