USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 318 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 1 GLY N :NH3+ -113:sc= 0.0686 (180deg=0) USER MOD Single : A 4 MET CE :methyl -169:sc= 0 (180deg=-0.0432) USER MOD Single : A 17 ASN : amide:sc= -0.068 X(o=-0.068,f=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 156:sc= -1.09 USER MOD Single : A 23 TYR OH : rot -56:sc= 0.946 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.00386 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.524 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.826 19.762 -11.922 1.00 0.00 N ATOM 2 CA GLY A 1 3.621 18.634 -12.479 1.00 0.00 C ATOM 3 C GLY A 1 2.830 17.797 -13.466 1.00 0.00 C ATOM 4 O GLY A 1 1.609 17.926 -13.560 1.00 0.00 O ATOM 0 H1 GLY A 1 3.222 20.664 -12.256 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.838 19.680 -12.237 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.862 19.732 -10.883 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.509 19.029 -12.972 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.965 17.999 -11.663 1.00 0.00 H new ATOM 10 N ARG A 2 3.526 16.938 -14.203 1.00 0.00 N ATOM 11 CA ARG A 2 2.882 16.078 -15.188 1.00 0.00 C ATOM 12 C ARG A 2 3.055 14.607 -14.822 1.00 0.00 C ATOM 13 O ARG A 2 2.108 13.824 -14.894 1.00 0.00 O ATOM 14 CB ARG A 2 3.458 16.340 -16.580 1.00 0.00 C ATOM 15 CG ARG A 2 3.331 17.787 -17.029 1.00 0.00 C ATOM 16 CD ARG A 2 3.802 17.971 -18.462 1.00 0.00 C ATOM 17 NE ARG A 2 2.897 17.340 -19.420 1.00 0.00 N ATOM 18 CZ ARG A 2 2.879 17.623 -20.720 1.00 0.00 C ATOM 19 NH1 ARG A 2 3.715 18.525 -21.222 1.00 0.00 N ATOM 20 NH2 ARG A 2 2.024 17.003 -21.523 1.00 0.00 N ATOM 0 H ARG A 2 4.537 16.819 -14.136 1.00 0.00 H new ATOM 0 HA ARG A 2 1.817 16.310 -15.194 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.511 16.057 -16.588 1.00 0.00 H new ATOM 0 HB3 ARG A 2 2.950 15.699 -17.301 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.292 18.105 -16.943 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.916 18.426 -16.368 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.881 19.035 -18.684 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.800 17.548 -18.573 1.00 0.00 H new ATOM 0 HE ARG A 2 2.240 16.641 -19.072 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.375 19.005 -20.610 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.697 18.738 -22.219 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.380 16.309 -21.144 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.011 17.220 -22.519 1.00 0.00 H new ATOM 34 N ALA A 3 4.270 14.238 -14.430 1.00 0.00 N ATOM 35 CA ALA A 3 4.568 12.861 -14.055 1.00 0.00 C ATOM 36 C ALA A 3 4.870 12.750 -12.563 1.00 0.00 C ATOM 37 O ALA A 3 4.600 11.723 -11.941 1.00 0.00 O ATOM 38 CB ALA A 3 5.735 12.334 -14.876 1.00 0.00 C ATOM 0 H ALA A 3 5.065 14.874 -14.364 1.00 0.00 H new ATOM 0 HA ALA A 3 3.688 12.253 -14.264 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.948 11.305 -14.587 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.479 12.368 -15.935 1.00 0.00 H new ATOM 0 HB3 ALA A 3 6.615 12.951 -14.695 1.00 0.00 H new ATOM 44 N MET A 4 5.435 13.812 -11.997 1.00 0.00 N ATOM 45 CA MET A 4 5.777 13.834 -10.580 1.00 0.00 C ATOM 46 C MET A 4 4.526 13.734 -9.712 1.00 0.00 C ATOM 47 O MET A 4 3.989 14.747 -9.262 1.00 0.00 O ATOM 48 CB MET A 4 6.551 15.110 -10.243 1.00 0.00 C ATOM 49 CG MET A 4 7.763 14.872 -9.353 1.00 0.00 C ATOM 50 SD MET A 4 7.575 15.593 -7.710 1.00 0.00 S ATOM 51 CE MET A 4 7.677 17.339 -8.093 1.00 0.00 C ATOM 0 H MET A 4 5.666 14.669 -12.499 1.00 0.00 H new ATOM 0 HA MET A 4 6.407 12.969 -10.370 1.00 0.00 H new ATOM 0 HB2 MET A 4 6.878 15.581 -11.170 1.00 0.00 H new ATOM 0 HB3 MET A 4 5.880 15.812 -9.748 1.00 0.00 H new ATOM 0 HG2 MET A 4 7.933 13.800 -9.257 1.00 0.00 H new ATOM 0 HG3 MET A 4 8.647 15.293 -9.831 1.00 0.00 H new ATOM 0 HE1 MET A 4 7.774 17.909 -7.169 1.00 0.00 H new ATOM 0 HE2 MET A 4 8.545 17.523 -8.726 1.00 0.00 H new ATOM 0 HE3 MET A 4 6.774 17.650 -8.618 1.00 0.00 H new ATOM 61 N GLY A 5 4.067 12.509 -9.479 1.00 0.00 N ATOM 62 CA GLY A 5 2.883 12.302 -8.664 1.00 0.00 C ATOM 63 C GLY A 5 2.726 10.860 -8.217 1.00 0.00 C ATOM 64 O GLY A 5 1.664 10.265 -8.402 1.00 0.00 O ATOM 0 H GLY A 5 4.493 11.655 -9.840 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.933 12.947 -7.787 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.000 12.601 -9.229 1.00 0.00 H new ATOM 68 N PRO A 6 3.774 10.265 -7.621 1.00 0.00 N ATOM 69 CA PRO A 6 3.736 8.879 -7.151 1.00 0.00 C ATOM 70 C PRO A 6 3.026 8.738 -5.807 1.00 0.00 C ATOM 71 O PRO A 6 2.335 9.655 -5.360 1.00 0.00 O ATOM 72 CB PRO A 6 5.216 8.530 -7.013 1.00 0.00 C ATOM 73 CG PRO A 6 5.869 9.821 -6.658 1.00 0.00 C ATOM 74 CD PRO A 6 5.083 10.900 -7.360 1.00 0.00 C ATOM 0 HA PRO A 6 3.184 8.227 -7.828 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.377 7.778 -6.241 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.617 8.124 -7.942 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.864 9.976 -5.579 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.911 9.830 -6.976 1.00 0.00 H new ATOM 0 HD2 PRO A 6 4.980 11.789 -6.738 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.568 11.212 -8.285 1.00 0.00 H new ATOM 82 N LEU A 7 3.205 7.588 -5.164 1.00 0.00 N ATOM 83 CA LEU A 7 2.587 7.331 -3.866 1.00 0.00 C ATOM 84 C LEU A 7 3.651 7.210 -2.780 1.00 0.00 C ATOM 85 O LEU A 7 4.466 6.289 -2.806 1.00 0.00 O ATOM 86 CB LEU A 7 1.740 6.045 -3.888 1.00 0.00 C ATOM 87 CG LEU A 7 1.819 5.204 -5.170 1.00 0.00 C ATOM 88 CD1 LEU A 7 1.764 3.718 -4.841 1.00 0.00 C ATOM 89 CD2 LEU A 7 0.695 5.581 -6.119 1.00 0.00 C ATOM 0 H LEU A 7 3.773 6.819 -5.520 1.00 0.00 H new ATOM 0 HA LEU A 7 1.934 8.176 -3.647 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.044 5.420 -3.049 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.698 6.318 -3.721 1.00 0.00 H new ATOM 0 HG LEU A 7 2.771 5.411 -5.660 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.821 3.139 -5.763 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.603 3.457 -4.196 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.828 3.493 -4.329 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.764 4.976 -7.023 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.265 5.402 -5.635 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.778 6.636 -6.381 1.00 0.00 H new ATOM 101 N PRO A 8 3.656 8.127 -1.794 1.00 0.00 N ATOM 102 CA PRO A 8 4.626 8.081 -0.701 1.00 0.00 C ATOM 103 C PRO A 8 4.708 6.683 -0.097 1.00 0.00 C ATOM 104 O PRO A 8 3.693 5.997 0.016 1.00 0.00 O ATOM 105 CB PRO A 8 4.064 9.078 0.313 1.00 0.00 C ATOM 106 CG PRO A 8 3.278 10.044 -0.504 1.00 0.00 C ATOM 107 CD PRO A 8 2.717 9.258 -1.658 1.00 0.00 C ATOM 0 HA PRO A 8 5.639 8.323 -1.024 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.435 8.580 1.051 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.862 9.579 0.860 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.479 10.493 0.086 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.910 10.859 -0.858 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.703 8.915 -1.455 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.675 9.856 -2.568 1.00 0.00 H new ATOM 115 N PRO A 9 5.912 6.230 0.289 1.00 0.00 N ATOM 116 CA PRO A 9 6.096 4.898 0.866 1.00 0.00 C ATOM 117 C PRO A 9 5.032 4.564 1.907 1.00 0.00 C ATOM 118 O PRO A 9 5.158 4.907 3.082 1.00 0.00 O ATOM 119 CB PRO A 9 7.480 4.984 1.506 1.00 0.00 C ATOM 120 CG PRO A 9 8.215 5.977 0.671 1.00 0.00 C ATOM 121 CD PRO A 9 7.187 6.968 0.184 1.00 0.00 C ATOM 0 HA PRO A 9 6.008 4.109 0.119 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.418 5.307 2.545 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.980 4.015 1.503 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.990 6.476 1.253 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.711 5.488 -0.168 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.179 7.870 0.796 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.386 7.280 -0.841 1.00 0.00 H new ATOM 129 N GLY A 10 3.981 3.897 1.449 1.00 0.00 N ATOM 130 CA GLY A 10 2.884 3.518 2.316 1.00 0.00 C ATOM 131 C GLY A 10 1.692 3.057 1.507 1.00 0.00 C ATOM 132 O GLY A 10 1.280 1.901 1.593 1.00 0.00 O ATOM 0 H GLY A 10 3.869 3.608 0.477 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.204 2.721 2.987 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.599 4.365 2.941 1.00 0.00 H new ATOM 136 N TRP A 11 1.158 3.963 0.695 1.00 0.00 N ATOM 137 CA TRP A 11 0.028 3.653 -0.166 1.00 0.00 C ATOM 138 C TRP A 11 0.524 2.971 -1.434 1.00 0.00 C ATOM 139 O TRP A 11 1.386 3.506 -2.129 1.00 0.00 O ATOM 140 CB TRP A 11 -0.718 4.935 -0.542 1.00 0.00 C ATOM 141 CG TRP A 11 -2.037 4.684 -1.196 1.00 0.00 C ATOM 142 CD1 TRP A 11 -3.250 4.566 -0.583 1.00 0.00 C ATOM 143 CD2 TRP A 11 -2.276 4.518 -2.596 1.00 0.00 C ATOM 144 NE1 TRP A 11 -4.231 4.337 -1.519 1.00 0.00 N ATOM 145 CE2 TRP A 11 -3.656 4.304 -2.763 1.00 0.00 C ATOM 146 CE3 TRP A 11 -1.454 4.532 -3.724 1.00 0.00 C ATOM 147 CZ2 TRP A 11 -4.230 4.105 -4.017 1.00 0.00 C ATOM 148 CZ3 TRP A 11 -2.024 4.335 -4.966 1.00 0.00 C ATOM 149 CH2 TRP A 11 -3.399 4.124 -5.103 1.00 0.00 C ATOM 0 H TRP A 11 1.494 4.923 0.617 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.650 2.988 0.370 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.874 5.532 0.356 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.095 5.526 -1.213 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.416 4.641 0.482 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.224 4.212 -1.320 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.391 4.694 -3.627 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.292 3.942 -4.127 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -1.398 4.344 -5.846 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.814 3.973 -6.088 1.00 0.00 H new ATOM 160 N GLU A 12 -0.006 1.791 -1.735 1.00 0.00 N ATOM 161 CA GLU A 12 0.422 1.070 -2.926 1.00 0.00 C ATOM 162 C GLU A 12 -0.718 0.290 -3.569 1.00 0.00 C ATOM 163 O GLU A 12 -1.043 -0.818 -3.148 1.00 0.00 O ATOM 164 CB GLU A 12 1.575 0.129 -2.583 1.00 0.00 C ATOM 165 CG GLU A 12 2.477 -0.175 -3.766 1.00 0.00 C ATOM 166 CD GLU A 12 3.649 0.781 -3.867 1.00 0.00 C ATOM 167 OE1 GLU A 12 4.210 1.146 -2.812 1.00 0.00 O ATOM 168 OE2 GLU A 12 4.008 1.164 -5.001 1.00 0.00 O ATOM 0 H GLU A 12 -0.721 1.320 -1.181 1.00 0.00 H new ATOM 0 HA GLU A 12 0.758 1.811 -3.652 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.171 0.572 -1.785 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.169 -0.805 -2.196 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.851 -1.195 -3.680 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.893 -0.126 -4.685 1.00 0.00 H new ATOM 175 N ARG A 13 -1.305 0.869 -4.614 1.00 0.00 N ATOM 176 CA ARG A 13 -2.391 0.222 -5.341 1.00 0.00 C ATOM 177 C ARG A 13 -1.871 -0.325 -6.663 1.00 0.00 C ATOM 178 O ARG A 13 -1.703 0.414 -7.631 1.00 0.00 O ATOM 179 CB ARG A 13 -3.535 1.204 -5.595 1.00 0.00 C ATOM 180 CG ARG A 13 -4.791 0.547 -6.148 1.00 0.00 C ATOM 181 CD ARG A 13 -5.198 1.149 -7.483 1.00 0.00 C ATOM 182 NE ARG A 13 -6.567 0.794 -7.848 1.00 0.00 N ATOM 183 CZ ARG A 13 -7.048 0.867 -9.087 1.00 0.00 C ATOM 184 NH1 ARG A 13 -6.275 1.282 -10.083 1.00 0.00 N ATOM 185 NH2 ARG A 13 -8.306 0.525 -9.332 1.00 0.00 N ATOM 0 H ARG A 13 -1.045 1.787 -4.976 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.773 -0.599 -4.735 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.781 1.711 -4.662 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.197 1.969 -6.294 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.620 -0.523 -6.268 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.606 0.661 -5.434 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.105 2.234 -7.435 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.515 0.805 -8.259 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.192 0.471 -7.109 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.307 1.547 -9.901 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.649 1.336 -11.030 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.905 0.206 -8.571 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.674 0.581 -10.282 1.00 0.00 H new ATOM 199 N ARG A 14 -1.597 -1.623 -6.689 1.00 0.00 N ATOM 200 CA ARG A 14 -1.071 -2.264 -7.884 1.00 0.00 C ATOM 201 C ARG A 14 -1.712 -3.631 -8.100 1.00 0.00 C ATOM 202 O ARG A 14 -2.517 -4.087 -7.289 1.00 0.00 O ATOM 203 CB ARG A 14 0.451 -2.419 -7.768 1.00 0.00 C ATOM 204 CG ARG A 14 1.066 -1.723 -6.558 1.00 0.00 C ATOM 205 CD ARG A 14 0.789 -2.494 -5.274 1.00 0.00 C ATOM 206 NE ARG A 14 1.690 -3.632 -5.105 1.00 0.00 N ATOM 207 CZ ARG A 14 1.370 -4.890 -5.414 1.00 0.00 C ATOM 208 NH1 ARG A 14 0.185 -5.174 -5.941 1.00 0.00 N ATOM 209 NH2 ARG A 14 2.240 -5.865 -5.198 1.00 0.00 N ATOM 0 H ARG A 14 -1.731 -2.251 -5.896 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.309 -1.633 -8.740 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.693 -3.481 -7.723 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.914 -2.025 -8.673 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.142 -1.625 -6.701 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.663 -0.714 -6.473 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.891 -1.823 -4.421 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.242 -2.848 -5.280 1.00 0.00 H new ATOM 0 HE ARG A 14 2.621 -3.454 -4.728 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.489 -4.428 -6.113 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.052 -6.138 -6.174 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.153 -5.654 -4.796 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.997 -6.827 -5.434 1.00 0.00 H new ATOM 223 N VAL A 15 -1.341 -4.283 -9.199 1.00 0.00 N ATOM 224 CA VAL A 15 -1.869 -5.602 -9.527 1.00 0.00 C ATOM 225 C VAL A 15 -0.740 -6.609 -9.726 1.00 0.00 C ATOM 226 O VAL A 15 0.253 -6.319 -10.395 1.00 0.00 O ATOM 227 CB VAL A 15 -2.737 -5.557 -10.800 1.00 0.00 C ATOM 228 CG1 VAL A 15 -1.916 -5.104 -11.997 1.00 0.00 C ATOM 229 CG2 VAL A 15 -3.373 -6.915 -11.062 1.00 0.00 C ATOM 0 H VAL A 15 -0.674 -3.917 -9.879 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.488 -5.917 -8.687 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.535 -4.831 -10.645 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.549 -5.080 -12.884 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.517 -4.107 -11.808 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.093 -5.800 -12.158 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.982 -6.864 -11.965 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.592 -7.663 -11.194 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.002 -7.192 -10.216 1.00 0.00 H new ATOM 239 N ASP A 16 -0.897 -7.792 -9.142 1.00 0.00 N ATOM 240 CA ASP A 16 0.109 -8.841 -9.257 1.00 0.00 C ATOM 241 C ASP A 16 0.125 -9.425 -10.667 1.00 0.00 C ATOM 242 O ASP A 16 -0.808 -9.219 -11.444 1.00 0.00 O ATOM 243 CB ASP A 16 -0.160 -9.948 -8.234 1.00 0.00 C ATOM 244 CG ASP A 16 0.981 -10.942 -8.139 1.00 0.00 C ATOM 245 OD1 ASP A 16 2.036 -10.584 -7.573 1.00 0.00 O ATOM 246 OD2 ASP A 16 0.820 -12.079 -8.630 1.00 0.00 O ATOM 0 H ASP A 16 -1.712 -8.048 -8.584 1.00 0.00 H new ATOM 0 HA ASP A 16 1.085 -8.400 -9.055 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.329 -9.500 -7.255 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.075 -10.475 -8.506 1.00 0.00 H new ATOM 251 N ASN A 17 1.190 -10.153 -10.992 1.00 0.00 N ATOM 252 CA ASN A 17 1.330 -10.767 -12.309 1.00 0.00 C ATOM 253 C ASN A 17 0.065 -11.526 -12.706 1.00 0.00 C ATOM 254 O ASN A 17 -0.246 -11.657 -13.890 1.00 0.00 O ATOM 255 CB ASN A 17 2.533 -11.713 -12.325 1.00 0.00 C ATOM 256 CG ASN A 17 3.310 -11.639 -13.625 1.00 0.00 C ATOM 257 OD1 ASN A 17 3.417 -12.625 -14.354 1.00 0.00 O ATOM 258 ND2 ASN A 17 3.857 -10.467 -13.920 1.00 0.00 N ATOM 0 H ASN A 17 1.970 -10.332 -10.360 1.00 0.00 H new ATOM 0 HA ASN A 17 1.488 -9.969 -13.035 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.195 -11.468 -11.495 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.190 -12.736 -12.168 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.392 -10.356 -14.781 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.742 -9.677 -13.286 1.00 0.00 H new ATOM 265 N MET A 18 -0.659 -12.023 -11.708 1.00 0.00 N ATOM 266 CA MET A 18 -1.888 -12.768 -11.956 1.00 0.00 C ATOM 267 C MET A 18 -2.888 -12.564 -10.824 1.00 0.00 C ATOM 268 O MET A 18 -2.911 -13.327 -9.857 1.00 0.00 O ATOM 269 CB MET A 18 -1.583 -14.258 -12.120 1.00 0.00 C ATOM 270 CG MET A 18 -0.646 -14.806 -11.055 1.00 0.00 C ATOM 271 SD MET A 18 -0.610 -16.609 -11.023 1.00 0.00 S ATOM 272 CE MET A 18 1.145 -16.915 -11.207 1.00 0.00 C ATOM 0 H MET A 18 -0.417 -11.924 -10.722 1.00 0.00 H new ATOM 0 HA MET A 18 -2.330 -12.391 -12.878 1.00 0.00 H new ATOM 0 HB2 MET A 18 -2.518 -14.817 -12.093 1.00 0.00 H new ATOM 0 HB3 MET A 18 -1.141 -14.424 -13.102 1.00 0.00 H new ATOM 0 HG2 MET A 18 0.361 -14.429 -11.234 1.00 0.00 H new ATOM 0 HG3 MET A 18 -0.956 -14.435 -10.078 1.00 0.00 H new ATOM 0 HE1 MET A 18 1.329 -17.989 -11.206 1.00 0.00 H new ATOM 0 HE2 MET A 18 1.492 -16.489 -12.148 1.00 0.00 H new ATOM 0 HE3 MET A 18 1.684 -16.454 -10.379 1.00 0.00 H new ATOM 282 N GLY A 19 -3.715 -11.530 -10.948 1.00 0.00 N ATOM 283 CA GLY A 19 -4.706 -11.246 -9.927 1.00 0.00 C ATOM 284 C GLY A 19 -5.487 -9.978 -10.213 1.00 0.00 C ATOM 285 O GLY A 19 -5.917 -9.748 -11.344 1.00 0.00 O ATOM 0 H GLY A 19 -3.716 -10.884 -11.737 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.397 -12.086 -9.852 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.211 -11.154 -8.960 1.00 0.00 H new ATOM 289 N ARG A 20 -5.671 -9.155 -9.186 1.00 0.00 N ATOM 290 CA ARG A 20 -6.406 -7.905 -9.330 1.00 0.00 C ATOM 291 C ARG A 20 -5.667 -6.760 -8.645 1.00 0.00 C ATOM 292 O ARG A 20 -4.778 -6.985 -7.826 1.00 0.00 O ATOM 293 CB ARG A 20 -7.812 -8.047 -8.743 1.00 0.00 C ATOM 294 CG ARG A 20 -8.848 -7.165 -9.419 1.00 0.00 C ATOM 295 CD ARG A 20 -8.959 -7.468 -10.905 1.00 0.00 C ATOM 296 NE ARG A 20 -10.281 -7.978 -11.263 1.00 0.00 N ATOM 297 CZ ARG A 20 -10.539 -8.652 -12.380 1.00 0.00 C ATOM 298 NH1 ARG A 20 -9.571 -8.897 -13.256 1.00 0.00 N ATOM 299 NH2 ARG A 20 -11.770 -9.083 -12.627 1.00 0.00 N ATOM 0 H ARG A 20 -5.321 -9.332 -8.245 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.486 -7.677 -10.393 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.126 -9.088 -8.823 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.779 -7.805 -7.681 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.818 -7.313 -8.944 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.581 -6.117 -9.280 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.753 -6.563 -11.476 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.201 -8.200 -11.183 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.052 -7.807 -10.617 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.623 -8.568 -13.074 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.776 -9.415 -14.111 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.519 -8.897 -11.960 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.967 -9.600 -13.484 1.00 0.00 H new ATOM 313 N ILE A 21 -6.040 -5.531 -8.988 1.00 0.00 N ATOM 314 CA ILE A 21 -5.409 -4.355 -8.404 1.00 0.00 C ATOM 315 C ILE A 21 -5.902 -4.119 -6.981 1.00 0.00 C ATOM 316 O ILE A 21 -7.028 -3.666 -6.772 1.00 0.00 O ATOM 317 CB ILE A 21 -5.676 -3.085 -9.241 1.00 0.00 C ATOM 318 CG1 ILE A 21 -5.492 -3.370 -10.735 1.00 0.00 C ATOM 319 CG2 ILE A 21 -4.758 -1.958 -8.797 1.00 0.00 C ATOM 320 CD1 ILE A 21 -6.582 -2.777 -11.601 1.00 0.00 C ATOM 0 H ILE A 21 -6.774 -5.325 -9.666 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.337 -4.551 -8.393 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.709 -2.778 -9.079 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.528 -2.975 -11.056 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.462 -4.448 -10.890 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.957 -1.069 -9.396 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.938 -1.735 -7.745 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.719 -2.260 -8.931 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.388 -3.018 -12.646 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.546 -3.191 -11.306 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.598 -1.694 -11.475 1.00 0.00 H new ATOM 332 N TYR A 22 -5.052 -4.422 -6.004 1.00 0.00 N ATOM 333 CA TYR A 22 -5.405 -4.237 -4.601 1.00 0.00 C ATOM 334 C TYR A 22 -4.494 -3.199 -3.955 1.00 0.00 C ATOM 335 O TYR A 22 -3.289 -3.172 -4.202 1.00 0.00 O ATOM 336 CB TYR A 22 -5.318 -5.568 -3.848 1.00 0.00 C ATOM 337 CG TYR A 22 -4.112 -6.404 -4.220 1.00 0.00 C ATOM 338 CD1 TYR A 22 -2.825 -5.996 -3.888 1.00 0.00 C ATOM 339 CD2 TYR A 22 -4.262 -7.604 -4.903 1.00 0.00 C ATOM 340 CE1 TYR A 22 -1.724 -6.759 -4.227 1.00 0.00 C ATOM 341 CE2 TYR A 22 -3.166 -8.373 -5.245 1.00 0.00 C ATOM 342 CZ TYR A 22 -1.900 -7.946 -4.905 1.00 0.00 C ATOM 343 OH TYR A 22 -0.806 -8.709 -5.244 1.00 0.00 O ATOM 0 H TYR A 22 -4.116 -4.796 -6.158 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.432 -3.876 -4.548 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.293 -5.368 -2.777 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.222 -6.145 -4.043 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.683 -5.067 -3.356 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.252 -7.942 -5.171 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.731 -6.427 -3.962 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.300 -9.304 -5.776 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.081 -9.643 -5.356 1.00 0.00 H new ATOM 353 N TYR A 23 -5.085 -2.339 -3.135 1.00 0.00 N ATOM 354 CA TYR A 23 -4.333 -1.291 -2.457 1.00 0.00 C ATOM 355 C TYR A 23 -3.603 -1.859 -1.245 1.00 0.00 C ATOM 356 O TYR A 23 -4.149 -1.916 -0.143 1.00 0.00 O ATOM 357 CB TYR A 23 -5.287 -0.150 -2.061 1.00 0.00 C ATOM 358 CG TYR A 23 -4.888 0.630 -0.824 1.00 0.00 C ATOM 359 CD1 TYR A 23 -3.562 0.954 -0.569 1.00 0.00 C ATOM 360 CD2 TYR A 23 -5.851 1.045 0.087 1.00 0.00 C ATOM 361 CE1 TYR A 23 -3.206 1.668 0.560 1.00 0.00 C ATOM 362 CE2 TYR A 23 -5.503 1.760 1.218 1.00 0.00 C ATOM 363 CZ TYR A 23 -4.180 2.067 1.450 1.00 0.00 C ATOM 364 OH TYR A 23 -3.831 2.779 2.574 1.00 0.00 O ATOM 0 H TYR A 23 -6.083 -2.347 -2.923 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.578 -0.888 -3.132 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -5.364 0.544 -2.898 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.281 -0.569 -1.901 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.796 0.643 -1.264 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.889 0.805 -0.091 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -2.170 1.912 0.744 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.264 2.076 1.916 1.00 0.00 H new ATOM 0 HH TYR A 23 -3.164 2.276 3.086 1.00 0.00 H new ATOM 374 N VAL A 24 -2.361 -2.275 -1.465 1.00 0.00 N ATOM 375 CA VAL A 24 -1.546 -2.837 -0.401 1.00 0.00 C ATOM 376 C VAL A 24 -0.712 -1.758 0.276 1.00 0.00 C ATOM 377 O VAL A 24 -0.097 -0.922 -0.387 1.00 0.00 O ATOM 378 CB VAL A 24 -0.624 -3.959 -0.924 1.00 0.00 C ATOM 379 CG1 VAL A 24 0.289 -3.440 -2.025 1.00 0.00 C ATOM 380 CG2 VAL A 24 0.185 -4.559 0.216 1.00 0.00 C ATOM 0 H VAL A 24 -1.898 -2.232 -2.373 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.229 -3.268 0.331 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.248 -4.745 -1.350 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.929 -4.248 -2.378 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.315 -3.068 -2.853 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.907 -2.632 -1.634 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.829 -5.348 -0.171 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.798 -3.783 0.675 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.491 -4.976 0.962 1.00 0.00 H new ATOM 390 N ASP A 25 -0.706 -1.777 1.604 1.00 0.00 N ATOM 391 CA ASP A 25 0.039 -0.798 2.381 1.00 0.00 C ATOM 392 C ASP A 25 1.493 -1.224 2.551 1.00 0.00 C ATOM 393 O ASP A 25 1.805 -2.092 3.366 1.00 0.00 O ATOM 394 CB ASP A 25 -0.614 -0.605 3.750 1.00 0.00 C ATOM 395 CG ASP A 25 -0.755 0.858 4.122 1.00 0.00 C ATOM 396 OD1 ASP A 25 0.273 1.494 4.435 1.00 0.00 O ATOM 397 OD2 ASP A 25 -1.895 1.368 4.101 1.00 0.00 O ATOM 0 H ASP A 25 -1.211 -2.463 2.165 1.00 0.00 H new ATOM 0 HA ASP A 25 0.022 0.148 1.840 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.598 -1.073 3.749 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.019 -1.114 4.508 1.00 0.00 H new ATOM 402 N HIS A 26 2.378 -0.603 1.781 1.00 0.00 N ATOM 403 CA HIS A 26 3.801 -0.913 1.850 1.00 0.00 C ATOM 404 C HIS A 26 4.354 -0.638 3.246 1.00 0.00 C ATOM 405 O HIS A 26 5.408 -1.151 3.618 1.00 0.00 O ATOM 406 CB HIS A 26 4.572 -0.096 0.813 1.00 0.00 C ATOM 407 CG HIS A 26 5.710 -0.841 0.189 1.00 0.00 C ATOM 408 ND1 HIS A 26 5.535 -1.956 -0.605 1.00 0.00 N ATOM 409 CD2 HIS A 26 7.047 -0.628 0.245 1.00 0.00 C ATOM 410 CE1 HIS A 26 6.713 -2.396 -1.008 1.00 0.00 C ATOM 411 NE2 HIS A 26 7.646 -1.608 -0.508 1.00 0.00 N ATOM 0 H HIS A 26 2.136 0.118 1.102 1.00 0.00 H new ATOM 0 HA HIS A 26 3.926 -1.974 1.634 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.884 0.223 0.030 1.00 0.00 H new ATOM 0 HB3 HIS A 26 4.956 0.807 1.287 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.548 0.164 0.781 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.884 -3.255 -1.640 1.00 0.00 H new ATOM 0 HE2 HIS A 26 8.650 -1.710 -0.657 1.00 0.00 H new ATOM 420 N PHE A 27 3.634 0.176 4.016 1.00 0.00 N ATOM 421 CA PHE A 27 4.050 0.519 5.371 1.00 0.00 C ATOM 422 C PHE A 27 4.285 -0.737 6.206 1.00 0.00 C ATOM 423 O PHE A 27 5.069 -0.723 7.155 1.00 0.00 O ATOM 424 CB PHE A 27 2.994 1.401 6.043 1.00 0.00 C ATOM 425 CG PHE A 27 3.571 2.570 6.790 1.00 0.00 C ATOM 426 CD1 PHE A 27 4.610 2.391 7.689 1.00 0.00 C ATOM 427 CD2 PHE A 27 3.071 3.848 6.594 1.00 0.00 C ATOM 428 CE1 PHE A 27 5.140 3.464 8.379 1.00 0.00 C ATOM 429 CE2 PHE A 27 3.599 4.924 7.281 1.00 0.00 C ATOM 430 CZ PHE A 27 4.635 4.733 8.175 1.00 0.00 C ATOM 0 H PHE A 27 2.759 0.610 3.722 1.00 0.00 H new ATOM 0 HA PHE A 27 4.988 1.070 5.306 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.305 1.771 5.283 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.410 0.792 6.733 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.010 1.401 7.852 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.261 4.004 5.897 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.949 3.310 9.078 1.00 0.00 H new ATOM 0 HE2 PHE A 27 3.202 5.915 7.119 1.00 0.00 H new ATOM 0 HZ PHE A 27 5.049 5.573 8.713 1.00 0.00 H new ATOM 440 N THR A 28 3.601 -1.821 5.850 1.00 0.00 N ATOM 441 CA THR A 28 3.743 -3.075 6.576 1.00 0.00 C ATOM 442 C THR A 28 3.800 -4.269 5.619 1.00 0.00 C ATOM 443 O THR A 28 4.878 -4.663 5.178 1.00 0.00 O ATOM 444 CB THR A 28 2.597 -3.245 7.577 1.00 0.00 C ATOM 445 OG1 THR A 28 1.469 -2.487 7.182 1.00 0.00 O ATOM 446 CG2 THR A 28 2.967 -2.821 8.982 1.00 0.00 C ATOM 0 H THR A 28 2.947 -1.855 5.068 1.00 0.00 H new ATOM 0 HA THR A 28 4.685 -3.041 7.123 1.00 0.00 H new ATOM 0 HB THR A 28 2.372 -4.311 7.582 1.00 0.00 H new ATOM 0 HG1 THR A 28 0.747 -2.611 7.834 1.00 0.00 H new ATOM 0 HG21 THR A 28 2.112 -2.966 9.643 1.00 0.00 H new ATOM 0 HG22 THR A 28 3.805 -3.423 9.335 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.251 -1.769 8.982 1.00 0.00 H new ATOM 454 N ARG A 29 2.639 -4.844 5.305 1.00 0.00 N ATOM 455 CA ARG A 29 2.577 -5.998 4.406 1.00 0.00 C ATOM 456 C ARG A 29 1.139 -6.354 4.015 1.00 0.00 C ATOM 457 O ARG A 29 0.911 -6.942 2.958 1.00 0.00 O ATOM 458 CB ARG A 29 3.241 -7.213 5.059 1.00 0.00 C ATOM 459 CG ARG A 29 4.725 -7.337 4.757 1.00 0.00 C ATOM 460 CD ARG A 29 5.569 -7.143 6.007 1.00 0.00 C ATOM 461 NE ARG A 29 6.050 -8.414 6.546 1.00 0.00 N ATOM 462 CZ ARG A 29 7.088 -9.084 6.050 1.00 0.00 C ATOM 463 NH1 ARG A 29 7.758 -8.607 5.007 1.00 0.00 N ATOM 464 NH2 ARG A 29 7.459 -10.232 6.600 1.00 0.00 N ATOM 0 H ARG A 29 1.734 -4.533 5.657 1.00 0.00 H new ATOM 0 HA ARG A 29 3.112 -5.723 3.497 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.103 -7.154 6.139 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.734 -8.117 4.722 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.929 -8.318 4.328 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.008 -6.597 4.008 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.420 -6.503 5.774 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.980 -6.627 6.766 1.00 0.00 H new ATOM 0 HE ARG A 29 5.562 -8.811 7.349 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.478 -7.723 4.582 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.553 -9.125 4.631 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.949 -10.601 7.403 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.254 -10.746 6.220 1.00 0.00 H new ATOM 478 N THR A 30 0.171 -6.013 4.866 1.00 0.00 N ATOM 479 CA THR A 30 -1.226 -6.322 4.583 1.00 0.00 C ATOM 480 C THR A 30 -1.740 -5.492 3.418 1.00 0.00 C ATOM 481 O THR A 30 -1.088 -4.543 2.982 1.00 0.00 O ATOM 482 CB THR A 30 -2.092 -6.059 5.813 1.00 0.00 C ATOM 483 OG1 THR A 30 -1.423 -6.466 6.995 1.00 0.00 O ATOM 484 CG2 THR A 30 -3.427 -6.774 5.769 1.00 0.00 C ATOM 0 H THR A 30 0.329 -5.527 5.749 1.00 0.00 H new ATOM 0 HA THR A 30 -1.286 -7.378 4.319 1.00 0.00 H new ATOM 0 HB THR A 30 -2.274 -4.984 5.814 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.993 -6.288 7.772 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.993 -6.545 6.672 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.988 -6.443 4.895 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.262 -7.850 5.708 1.00 0.00 H new ATOM 492 N THR A 31 -2.910 -5.860 2.909 1.00 0.00 N ATOM 493 CA THR A 31 -3.504 -5.152 1.786 1.00 0.00 C ATOM 494 C THR A 31 -4.953 -4.804 2.044 1.00 0.00 C ATOM 495 O THR A 31 -5.592 -5.345 2.947 1.00 0.00 O ATOM 496 CB THR A 31 -3.447 -6.005 0.524 1.00 0.00 C ATOM 497 OG1 THR A 31 -2.135 -6.489 0.292 1.00 0.00 O ATOM 498 CG2 THR A 31 -3.900 -5.267 -0.720 1.00 0.00 C ATOM 0 H THR A 31 -3.464 -6.643 3.257 1.00 0.00 H new ATOM 0 HA THR A 31 -2.929 -4.235 1.657 1.00 0.00 H new ATOM 0 HB THR A 31 -4.136 -6.829 0.707 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.127 -7.034 -0.522 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.835 -5.932 -1.581 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.931 -4.938 -0.593 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.260 -4.399 -0.882 1.00 0.00 H new ATOM 506 N THR A 32 -5.473 -3.920 1.209 1.00 0.00 N ATOM 507 CA THR A 32 -6.855 -3.519 1.296 1.00 0.00 C ATOM 508 C THR A 32 -7.450 -3.412 -0.104 1.00 0.00 C ATOM 509 O THR A 32 -6.979 -2.645 -0.945 1.00 0.00 O ATOM 510 CB THR A 32 -6.994 -2.202 2.058 1.00 0.00 C ATOM 511 OG1 THR A 32 -7.648 -2.405 3.298 1.00 0.00 O ATOM 512 CG2 THR A 32 -7.768 -1.146 1.301 1.00 0.00 C ATOM 0 H THR A 32 -4.949 -3.467 0.460 1.00 0.00 H new ATOM 0 HA THR A 32 -7.408 -4.276 1.852 1.00 0.00 H new ATOM 0 HB THR A 32 -5.973 -1.847 2.201 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.725 -1.550 3.771 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.827 -0.238 1.901 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.261 -0.927 0.361 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.774 -1.511 1.094 1.00 0.00 H new ATOM 520 N TRP A 33 -8.467 -4.210 -0.341 1.00 0.00 N ATOM 521 CA TRP A 33 -9.142 -4.259 -1.622 1.00 0.00 C ATOM 522 C TRP A 33 -10.403 -5.114 -1.510 1.00 0.00 C ATOM 523 O TRP A 33 -11.375 -4.917 -2.236 1.00 0.00 O ATOM 524 CB TRP A 33 -8.194 -4.851 -2.661 1.00 0.00 C ATOM 525 CG TRP A 33 -8.138 -6.346 -2.626 1.00 0.00 C ATOM 526 CD1 TRP A 33 -8.519 -7.209 -3.612 1.00 0.00 C ATOM 527 CD2 TRP A 33 -7.684 -7.154 -1.538 1.00 0.00 C ATOM 528 NE1 TRP A 33 -8.330 -8.507 -3.201 1.00 0.00 N ATOM 529 CE2 TRP A 33 -7.818 -8.497 -1.929 1.00 0.00 C ATOM 530 CE3 TRP A 33 -7.176 -6.868 -0.266 1.00 0.00 C ATOM 531 CZ2 TRP A 33 -7.463 -9.552 -1.093 1.00 0.00 C ATOM 532 CZ3 TRP A 33 -6.826 -7.914 0.559 1.00 0.00 C ATOM 533 CH2 TRP A 33 -6.970 -9.239 0.144 1.00 0.00 C ATOM 0 H TRP A 33 -8.853 -4.849 0.354 1.00 0.00 H new ATOM 0 HA TRP A 33 -9.430 -3.253 -1.927 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -8.507 -4.529 -3.654 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -7.193 -4.453 -2.498 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -8.912 -6.915 -4.574 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -8.537 -9.340 -3.752 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -7.060 -5.846 0.063 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -7.573 -10.579 -1.409 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.434 -7.706 1.543 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.685 -10.036 0.815 1.00 0.00 H new ATOM 544 N GLN A 34 -10.358 -6.073 -0.585 1.00 0.00 N ATOM 545 CA GLN A 34 -11.473 -6.980 -0.351 1.00 0.00 C ATOM 546 C GLN A 34 -12.374 -6.454 0.761 1.00 0.00 C ATOM 547 O GLN A 34 -11.997 -5.542 1.499 1.00 0.00 O ATOM 548 CB GLN A 34 -10.947 -8.375 0.010 1.00 0.00 C ATOM 549 CG GLN A 34 -11.508 -9.483 -0.868 1.00 0.00 C ATOM 550 CD GLN A 34 -11.954 -10.691 -0.070 1.00 0.00 C ATOM 551 OE1 GLN A 34 -11.241 -11.692 0.015 1.00 0.00 O ATOM 552 NE2 GLN A 34 -13.139 -10.606 0.522 1.00 0.00 N ATOM 0 H GLN A 34 -9.552 -6.239 0.017 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.062 -7.046 -1.266 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -9.860 -8.376 -0.069 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.192 -8.588 1.051 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -12.353 -9.097 -1.438 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -10.750 -9.789 -1.589 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -13.698 -9.758 0.426 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -13.491 -11.389 1.073 1.00 0.00 H new ATOM 561 N ARG A 35 -13.564 -7.034 0.880 1.00 0.00 N ATOM 562 CA ARG A 35 -14.516 -6.621 1.906 1.00 0.00 C ATOM 563 C ARG A 35 -15.238 -7.832 2.495 1.00 0.00 C ATOM 564 O ARG A 35 -15.635 -8.741 1.767 1.00 0.00 O ATOM 565 CB ARG A 35 -15.529 -5.635 1.320 1.00 0.00 C ATOM 566 CG ARG A 35 -15.651 -4.343 2.111 1.00 0.00 C ATOM 567 CD ARG A 35 -14.314 -3.626 2.221 1.00 0.00 C ATOM 568 NE ARG A 35 -14.445 -2.186 2.013 1.00 0.00 N ATOM 569 CZ ARG A 35 -13.427 -1.385 1.708 1.00 0.00 C ATOM 570 NH1 ARG A 35 -12.202 -1.879 1.577 1.00 0.00 N ATOM 571 NH2 ARG A 35 -13.635 -0.088 1.534 1.00 0.00 N ATOM 0 H ARG A 35 -13.892 -7.791 0.280 1.00 0.00 H new ATOM 0 HA ARG A 35 -13.965 -6.128 2.707 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -15.241 -5.398 0.296 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -16.506 -6.116 1.274 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -16.377 -3.688 1.630 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -16.031 -4.561 3.109 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -13.883 -3.812 3.205 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -13.621 -4.037 1.486 1.00 0.00 H new ATOM 0 HE ARG A 35 -15.371 -1.770 2.107 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -12.038 -2.877 1.710 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -11.425 -1.261 1.343 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -14.575 0.296 1.634 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -12.855 0.527 1.300 1.00 0.00 H new ATOM 585 N PRO A 36 -15.423 -7.861 3.828 1.00 0.00 N ATOM 586 CA PRO A 36 -16.104 -8.969 4.505 1.00 0.00 C ATOM 587 C PRO A 36 -17.598 -9.002 4.201 1.00 0.00 C ATOM 588 O PRO A 36 -18.151 -8.048 3.652 1.00 0.00 O ATOM 589 CB PRO A 36 -15.867 -8.683 5.988 1.00 0.00 C ATOM 590 CG PRO A 36 -15.667 -7.208 6.061 1.00 0.00 C ATOM 591 CD PRO A 36 -14.986 -6.819 4.778 1.00 0.00 C ATOM 0 HA PRO A 36 -15.725 -9.938 4.180 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -16.717 -8.998 6.593 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -14.995 -9.220 6.360 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -16.620 -6.690 6.170 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -15.057 -6.939 6.924 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.287 -5.824 4.449 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.902 -6.804 4.887 1.00 0.00 H new ATOM 599 N THR A 37 -18.246 -10.106 4.558 1.00 0.00 N ATOM 600 CA THR A 37 -19.675 -10.264 4.323 1.00 0.00 C ATOM 601 C THR A 37 -20.479 -9.846 5.551 1.00 0.00 C ATOM 602 O THR A 37 -21.466 -9.118 5.441 1.00 0.00 O ATOM 603 CB THR A 37 -19.997 -11.715 3.957 1.00 0.00 C ATOM 604 OG1 THR A 37 -21.365 -11.853 3.615 1.00 0.00 O ATOM 605 CG2 THR A 37 -19.702 -12.693 5.073 1.00 0.00 C ATOM 0 H THR A 37 -17.803 -10.905 5.012 1.00 0.00 H new ATOM 0 HA THR A 37 -19.954 -9.617 3.491 1.00 0.00 H new ATOM 0 HB THR A 37 -19.352 -11.950 3.110 1.00 0.00 H new ATOM 0 HG1 THR A 37 -21.552 -12.787 3.383 1.00 0.00 H new ATOM 0 HG21 THR A 37 -19.953 -13.703 4.748 1.00 0.00 H new ATOM 0 HG22 THR A 37 -18.643 -12.646 5.327 1.00 0.00 H new ATOM 0 HG23 THR A 37 -20.297 -12.436 5.949 1.00 0.00 H new ATOM 613 N LEU A 38 -20.050 -10.314 6.718 1.00 0.00 N ATOM 614 CA LEU A 38 -20.729 -9.991 7.967 1.00 0.00 C ATOM 615 C LEU A 38 -19.737 -9.919 9.122 1.00 0.00 C ATOM 616 O LEU A 38 -18.526 -10.011 8.921 1.00 0.00 O ATOM 617 CB LEU A 38 -21.812 -11.033 8.267 1.00 0.00 C ATOM 618 CG LEU A 38 -23.231 -10.621 7.874 1.00 0.00 C ATOM 619 CD1 LEU A 38 -24.123 -11.846 7.744 1.00 0.00 C ATOM 620 CD2 LEU A 38 -23.803 -9.649 8.895 1.00 0.00 C ATOM 0 H LEU A 38 -19.235 -10.918 6.825 1.00 0.00 H new ATOM 0 HA LEU A 38 -21.198 -9.013 7.856 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -21.561 -11.957 7.746 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -21.796 -11.254 9.334 1.00 0.00 H new ATOM 0 HG LEU A 38 -23.192 -10.120 6.907 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -25.129 -11.535 7.464 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -23.721 -12.509 6.978 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -24.158 -12.373 8.697 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -24.814 -9.365 8.601 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -23.831 -10.125 9.875 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -23.175 -8.759 8.942 1.00 0.00 H new ATOM 632 N GLU A 39 -20.259 -9.757 10.335 1.00 0.00 N ATOM 633 CA GLU A 39 -19.418 -9.673 11.523 1.00 0.00 C ATOM 634 C GLU A 39 -18.471 -8.481 11.439 1.00 0.00 C ATOM 635 O GLU A 39 -18.769 -7.443 12.065 1.00 0.00 O ATOM 636 CB GLU A 39 -18.616 -10.964 11.698 1.00 0.00 C ATOM 637 CG GLU A 39 -18.031 -11.132 13.091 1.00 0.00 C ATOM 638 CD GLU A 39 -16.595 -10.658 13.181 1.00 0.00 C ATOM 639 OE1 GLU A 39 -15.863 -10.785 12.177 1.00 0.00 O ATOM 640 OE2 GLU A 39 -16.201 -10.157 14.257 1.00 0.00 O ATOM 641 OXT GLU A 39 -17.438 -8.595 10.745 1.00 0.00 O ATOM 0 H GLU A 39 -21.259 -9.681 10.520 1.00 0.00 H new ATOM 0 HA GLU A 39 -20.068 -9.536 12.387 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -19.261 -11.815 11.479 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -17.806 -10.981 10.968 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -18.638 -10.577 13.806 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -18.082 -12.182 13.378 1.00 0.00 H new TER 648 GLU A 39