USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 250 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 4 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 5 HIS : no HD1:sc=-0.00163 X(o=-0.0016,f=-0.051) USER MOD Single : A 1 HIS : no HD1:sc= -0.0325 X(o=-0.032,f=-0.032) USER MOD Single : A 1 HIS N :NH3+ -171:sc= 0 (180deg=-0.08) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0309 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -18.417 -0.594 15.732 1.00 0.00 N ATOM 2 CA HIS A 1 -18.626 -1.706 14.754 1.00 0.00 C ATOM 3 C HIS A 1 -17.579 -1.621 13.635 1.00 0.00 C ATOM 4 O HIS A 1 -17.482 -0.625 12.944 1.00 0.00 O ATOM 5 CB HIS A 1 -20.035 -1.494 14.183 1.00 0.00 C ATOM 6 CG HIS A 1 -21.068 -1.819 15.232 1.00 0.00 C ATOM 7 ND1 HIS A 1 -21.452 -3.121 15.517 1.00 0.00 N ATOM 8 CD2 HIS A 1 -21.804 -1.019 16.071 1.00 0.00 C ATOM 9 CE1 HIS A 1 -22.381 -3.065 16.489 1.00 0.00 C ATOM 10 NE2 HIS A 1 -22.632 -1.808 16.864 1.00 0.00 N ATOM 0 H1 HIS A 1 -19.026 -0.743 16.562 1.00 0.00 H new ATOM 0 H2 HIS A 1 -17.421 -0.577 16.031 1.00 0.00 H new ATOM 0 H3 HIS A 1 -18.659 0.313 15.284 1.00 0.00 H new ATOM 0 HA HIS A 1 -18.526 -2.686 15.221 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -20.152 -0.462 13.853 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -20.181 -2.127 13.308 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -21.749 0.059 16.110 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -22.865 -3.932 16.914 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -23.289 -1.494 17.578 1.00 0.00 H new ATOM 17 N SER A 2 -16.797 -2.658 13.454 1.00 0.00 N ATOM 18 CA SER A 2 -15.753 -2.635 12.378 1.00 0.00 C ATOM 19 C SER A 2 -15.900 -3.849 11.445 1.00 0.00 C ATOM 20 O SER A 2 -14.940 -4.293 10.841 1.00 0.00 O ATOM 21 CB SER A 2 -14.417 -2.687 13.125 1.00 0.00 C ATOM 22 OG SER A 2 -13.485 -1.827 12.480 1.00 0.00 O ATOM 0 H SER A 2 -16.835 -3.517 14.002 1.00 0.00 H new ATOM 0 HA SER A 2 -15.838 -1.751 11.747 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.555 -2.381 14.162 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.036 -3.708 13.142 1.00 0.00 H new ATOM 0 HG SER A 2 -12.629 -1.856 12.956 1.00 0.00 H new ATOM 28 N VAL A 3 -17.093 -4.383 11.312 1.00 0.00 N ATOM 29 CA VAL A 3 -17.293 -5.560 10.408 1.00 0.00 C ATOM 30 C VAL A 3 -18.266 -5.192 9.276 1.00 0.00 C ATOM 31 O VAL A 3 -19.226 -5.893 9.013 1.00 0.00 O ATOM 32 CB VAL A 3 -17.879 -6.673 11.295 1.00 0.00 C ATOM 33 CG1 VAL A 3 -17.887 -7.995 10.520 1.00 0.00 C ATOM 34 CG2 VAL A 3 -17.027 -6.839 12.559 1.00 0.00 C ATOM 0 H VAL A 3 -17.933 -4.055 11.789 1.00 0.00 H new ATOM 0 HA VAL A 3 -16.362 -5.880 9.939 1.00 0.00 H new ATOM 0 HB VAL A 3 -18.897 -6.402 11.577 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -18.302 -8.783 11.149 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -18.497 -7.887 9.623 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -16.868 -8.257 10.236 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -17.449 -7.629 13.181 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -16.008 -7.104 12.278 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -17.018 -5.903 13.117 1.00 0.00 H new ATOM 44 N SER A 4 -18.019 -4.097 8.598 1.00 0.00 N ATOM 45 CA SER A 4 -18.920 -3.682 7.479 1.00 0.00 C ATOM 46 C SER A 4 -18.524 -4.409 6.192 1.00 0.00 C ATOM 47 O SER A 4 -19.363 -4.863 5.436 1.00 0.00 O ATOM 48 CB SER A 4 -18.718 -2.172 7.333 1.00 0.00 C ATOM 49 OG SER A 4 -19.568 -1.680 6.304 1.00 0.00 O ATOM 0 H SER A 4 -17.231 -3.473 8.772 1.00 0.00 H new ATOM 0 HA SER A 4 -19.963 -3.928 7.677 1.00 0.00 H new ATOM 0 HB2 SER A 4 -18.941 -1.671 8.275 1.00 0.00 H new ATOM 0 HB3 SER A 4 -17.677 -1.954 7.095 1.00 0.00 H new ATOM 0 HG SER A 4 -19.441 -0.713 6.210 1.00 0.00 H new ATOM 55 N HIS A 5 -17.248 -4.526 5.954 1.00 0.00 N ATOM 56 CA HIS A 5 -16.761 -5.229 4.728 1.00 0.00 C ATOM 57 C HIS A 5 -15.536 -6.095 5.061 1.00 0.00 C ATOM 58 O HIS A 5 -14.686 -6.323 4.222 1.00 0.00 O ATOM 59 CB HIS A 5 -16.379 -4.109 3.754 1.00 0.00 C ATOM 60 CG HIS A 5 -17.604 -3.640 3.019 1.00 0.00 C ATOM 61 ND1 HIS A 5 -18.273 -4.440 2.104 1.00 0.00 N ATOM 62 CD2 HIS A 5 -18.297 -2.454 3.055 1.00 0.00 C ATOM 63 CE1 HIS A 5 -19.315 -3.732 1.633 1.00 0.00 C ATOM 64 NE2 HIS A 5 -19.377 -2.515 2.180 1.00 0.00 N ATOM 0 H HIS A 5 -16.513 -4.162 6.560 1.00 0.00 H new ATOM 0 HA HIS A 5 -17.514 -5.896 4.308 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -15.929 -3.279 4.298 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -15.633 -4.468 3.045 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -18.042 -1.603 3.669 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -20.017 -4.103 0.901 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -20.067 -1.787 1.996 1.00 0.00 H new ATOM 72 N ALA A 6 -15.443 -6.578 6.284 1.00 0.00 N ATOM 73 CA ALA A 6 -14.280 -7.430 6.692 1.00 0.00 C ATOM 74 C ALA A 6 -12.950 -6.729 6.364 1.00 0.00 C ATOM 75 O ALA A 6 -12.077 -7.300 5.737 1.00 0.00 O ATOM 76 CB ALA A 6 -14.429 -8.728 5.890 1.00 0.00 C ATOM 0 H ALA A 6 -16.130 -6.415 7.020 1.00 0.00 H new ATOM 0 HA ALA A 6 -14.270 -7.619 7.765 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -13.610 -9.404 6.137 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -15.378 -9.202 6.138 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -14.404 -8.502 4.824 1.00 0.00 H new ATOM 82 N ARG A 7 -12.802 -5.493 6.791 1.00 0.00 N ATOM 83 CA ARG A 7 -11.542 -4.723 6.521 1.00 0.00 C ATOM 84 C ARG A 7 -11.221 -4.712 5.015 1.00 0.00 C ATOM 85 O ARG A 7 -10.333 -5.413 4.563 1.00 0.00 O ATOM 86 CB ARG A 7 -10.444 -5.444 7.313 1.00 0.00 C ATOM 87 CG ARG A 7 -10.459 -4.963 8.766 1.00 0.00 C ATOM 88 CD ARG A 7 -9.061 -5.116 9.371 1.00 0.00 C ATOM 89 NE ARG A 7 -9.213 -4.718 10.800 1.00 0.00 N ATOM 90 CZ ARG A 7 -9.494 -5.618 11.704 1.00 0.00 C ATOM 91 NH1 ARG A 7 -10.740 -5.920 11.959 1.00 0.00 N ATOM 92 NH2 ARG A 7 -8.527 -6.216 12.350 1.00 0.00 N ATOM 0 H ARG A 7 -13.508 -4.981 7.320 1.00 0.00 H new ATOM 0 HA ARG A 7 -11.633 -3.679 6.822 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -10.602 -6.522 7.274 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.470 -5.248 6.865 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -10.774 -3.921 8.812 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -11.181 -5.540 9.343 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -8.703 -6.142 9.283 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -8.338 -4.481 8.859 1.00 0.00 H new ATOM 0 HE ARG A 7 -9.097 -3.742 11.072 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -11.492 -5.453 11.452 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.960 -6.623 12.665 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.556 -5.979 12.148 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.744 -6.919 13.056 1.00 0.00 H new ATOM 106 N PRO A 8 -11.958 -3.907 4.285 1.00 0.00 N ATOM 107 CA PRO A 8 -11.749 -3.801 2.818 1.00 0.00 C ATOM 108 C PRO A 8 -10.433 -3.076 2.512 1.00 0.00 C ATOM 109 O PRO A 8 -9.998 -2.211 3.250 1.00 0.00 O ATOM 110 CB PRO A 8 -12.950 -2.989 2.340 1.00 0.00 C ATOM 111 CG PRO A 8 -13.386 -2.207 3.535 1.00 0.00 C ATOM 112 CD PRO A 8 -13.039 -3.029 4.746 1.00 0.00 C ATOM 0 HA PRO A 8 -11.677 -4.770 2.325 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -12.678 -2.331 1.515 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -13.748 -3.639 1.980 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -12.884 -1.240 3.568 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -14.457 -2.009 3.497 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.715 -2.400 5.575 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -13.896 -3.603 5.097 1.00 0.00 H new ATOM 120 N ARG A 9 -9.800 -3.433 1.427 1.00 0.00 N ATOM 121 CA ARG A 9 -8.505 -2.781 1.054 1.00 0.00 C ATOM 122 C ARG A 9 -8.702 -1.785 -0.102 1.00 0.00 C ATOM 123 O ARG A 9 -7.760 -1.444 -0.792 1.00 0.00 O ATOM 124 CB ARG A 9 -7.600 -3.936 0.615 1.00 0.00 C ATOM 125 CG ARG A 9 -7.204 -4.778 1.832 1.00 0.00 C ATOM 126 CD ARG A 9 -6.220 -5.869 1.400 1.00 0.00 C ATOM 127 NE ARG A 9 -5.749 -6.495 2.669 1.00 0.00 N ATOM 128 CZ ARG A 9 -6.038 -7.742 2.931 1.00 0.00 C ATOM 129 NH1 ARG A 9 -5.272 -8.700 2.475 1.00 0.00 N ATOM 130 NH2 ARG A 9 -7.094 -8.029 3.647 1.00 0.00 N ATOM 0 H ARG A 9 -10.123 -4.151 0.778 1.00 0.00 H new ATOM 0 HA ARG A 9 -8.083 -2.212 1.882 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -8.117 -4.558 -0.116 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.708 -3.545 0.126 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.750 -4.144 2.594 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.090 -5.229 2.279 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.704 -6.602 0.755 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.388 -5.448 0.836 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.200 -5.949 3.333 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.450 -8.473 1.915 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.497 -9.674 2.679 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.690 -7.280 4.000 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.322 -9.002 3.853 1.00 0.00 H new ATOM 144 N TRP A 10 -9.920 -1.329 -0.315 1.00 0.00 N ATOM 145 CA TRP A 10 -10.212 -0.356 -1.431 1.00 0.00 C ATOM 146 C TRP A 10 -9.118 0.726 -1.574 1.00 0.00 C ATOM 147 O TRP A 10 -8.218 0.589 -2.384 1.00 0.00 O ATOM 148 CB TRP A 10 -11.593 0.286 -1.130 1.00 0.00 C ATOM 149 CG TRP A 10 -11.856 0.498 0.348 1.00 0.00 C ATOM 150 CD1 TRP A 10 -10.928 0.508 1.344 1.00 0.00 C ATOM 151 CD2 TRP A 10 -13.138 0.745 0.997 1.00 0.00 C ATOM 152 NE1 TRP A 10 -11.565 0.735 2.549 1.00 0.00 N ATOM 153 CE2 TRP A 10 -12.926 0.890 2.388 1.00 0.00 C ATOM 154 CE3 TRP A 10 -14.455 0.854 0.514 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -13.982 1.135 3.268 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -15.519 1.101 1.396 1.00 0.00 C ATOM 157 CH2 TRP A 10 -15.283 1.241 2.770 1.00 0.00 C ATOM 0 H TRP A 10 -10.734 -1.591 0.242 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.225 -0.887 -2.383 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.658 1.246 -1.643 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -12.377 -0.349 -1.542 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -9.866 0.362 1.213 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.087 0.782 3.449 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -14.649 0.747 -0.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -13.794 1.242 4.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -16.525 1.184 1.013 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -16.106 1.431 3.443 1.00 0.00 H new ATOM 168 N PHE A 11 -9.182 1.799 -0.818 1.00 0.00 N ATOM 169 CA PHE A 11 -8.142 2.871 -0.940 1.00 0.00 C ATOM 170 C PHE A 11 -6.889 2.529 -0.111 1.00 0.00 C ATOM 171 O PHE A 11 -6.119 3.404 0.243 1.00 0.00 O ATOM 172 CB PHE A 11 -8.812 4.139 -0.398 1.00 0.00 C ATOM 173 CG PHE A 11 -9.936 4.558 -1.319 1.00 0.00 C ATOM 174 CD1 PHE A 11 -9.647 5.145 -2.558 1.00 0.00 C ATOM 175 CD2 PHE A 11 -11.268 4.358 -0.935 1.00 0.00 C ATOM 176 CE1 PHE A 11 -10.687 5.531 -3.410 1.00 0.00 C ATOM 177 CE2 PHE A 11 -12.309 4.744 -1.788 1.00 0.00 C ATOM 178 CZ PHE A 11 -12.018 5.331 -3.025 1.00 0.00 C ATOM 0 H PHE A 11 -9.908 1.978 -0.124 1.00 0.00 H new ATOM 0 HA PHE A 11 -7.805 2.988 -1.970 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -9.200 3.957 0.604 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -8.079 4.942 -0.315 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.620 5.300 -2.855 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -11.492 3.906 0.020 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.463 5.983 -4.365 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -13.336 4.589 -1.492 1.00 0.00 H new ATOM 0 HZ PHE A 11 -12.821 5.630 -3.683 1.00 0.00 H new ATOM 188 N TRP A 12 -6.672 1.270 0.193 1.00 0.00 N ATOM 189 CA TRP A 12 -5.466 0.883 0.986 1.00 0.00 C ATOM 190 C TRP A 12 -4.401 0.261 0.070 1.00 0.00 C ATOM 191 O TRP A 12 -3.228 0.263 0.388 1.00 0.00 O ATOM 192 CB TRP A 12 -5.977 -0.131 2.020 1.00 0.00 C ATOM 193 CG TRP A 12 -4.836 -0.948 2.548 1.00 0.00 C ATOM 194 CD1 TRP A 12 -4.676 -2.274 2.341 1.00 0.00 C ATOM 195 CD2 TRP A 12 -3.699 -0.519 3.352 1.00 0.00 C ATOM 196 NE1 TRP A 12 -3.516 -2.687 2.967 1.00 0.00 N ATOM 197 CE2 TRP A 12 -2.877 -1.642 3.604 1.00 0.00 C ATOM 198 CE3 TRP A 12 -3.305 0.723 3.883 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -1.705 -1.538 4.354 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -2.126 0.830 4.639 1.00 0.00 C ATOM 201 CH2 TRP A 12 -1.328 -0.298 4.874 1.00 0.00 C ATOM 0 H TRP A 12 -7.279 0.496 -0.075 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.992 1.738 1.467 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.471 0.391 2.840 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.721 -0.784 1.564 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -5.346 -2.907 1.778 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.173 -3.648 2.960 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -3.912 1.599 3.708 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -1.094 -2.410 4.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -1.832 1.788 5.042 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -0.423 -0.208 5.456 1.00 0.00 H new ATOM 212 N PHE A 13 -4.800 -0.262 -1.062 1.00 0.00 N ATOM 213 CA PHE A 13 -3.807 -0.877 -2.002 1.00 0.00 C ATOM 214 C PHE A 13 -2.727 0.145 -2.361 1.00 0.00 C ATOM 215 O PHE A 13 -1.546 -0.143 -2.317 1.00 0.00 O ATOM 216 CB PHE A 13 -4.615 -1.279 -3.244 1.00 0.00 C ATOM 217 CG PHE A 13 -3.673 -1.585 -4.387 1.00 0.00 C ATOM 218 CD1 PHE A 13 -2.874 -2.735 -4.349 1.00 0.00 C ATOM 219 CD2 PHE A 13 -3.594 -0.715 -5.482 1.00 0.00 C ATOM 220 CE1 PHE A 13 -1.999 -3.015 -5.404 1.00 0.00 C ATOM 221 CE2 PHE A 13 -2.718 -0.996 -6.537 1.00 0.00 C ATOM 222 CZ PHE A 13 -1.922 -2.145 -6.498 1.00 0.00 C ATOM 0 H PHE A 13 -5.769 -0.291 -1.378 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.299 -1.736 -1.564 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.230 -2.151 -3.023 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.294 -0.474 -3.525 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.934 -3.406 -3.505 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.209 0.172 -5.512 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.383 -3.902 -5.374 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.657 -0.325 -7.381 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.247 -2.361 -7.313 1.00 0.00 H new ATOM 232 N SER A 14 -3.134 1.336 -2.699 1.00 0.00 N ATOM 233 CA SER A 14 -2.149 2.406 -3.048 1.00 0.00 C ATOM 234 C SER A 14 -1.292 2.738 -1.826 1.00 0.00 C ATOM 235 O SER A 14 -0.101 2.970 -1.931 1.00 0.00 O ATOM 236 CB SER A 14 -2.989 3.617 -3.467 1.00 0.00 C ATOM 237 OG SER A 14 -4.047 3.805 -2.534 1.00 0.00 O ATOM 0 H SER A 14 -4.113 1.619 -2.750 1.00 0.00 H new ATOM 0 HA SER A 14 -1.471 2.100 -3.844 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.364 4.509 -3.510 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.394 3.464 -4.467 1.00 0.00 H new ATOM 0 HG SER A 14 -4.584 4.580 -2.800 1.00 0.00 H new ATOM 243 N LEU A 15 -1.894 2.740 -0.667 1.00 0.00 N ATOM 244 CA LEU A 15 -1.132 3.034 0.585 1.00 0.00 C ATOM 245 C LEU A 15 -0.136 1.902 0.856 1.00 0.00 C ATOM 246 O LEU A 15 0.998 2.142 1.225 1.00 0.00 O ATOM 247 CB LEU A 15 -2.187 3.110 1.694 1.00 0.00 C ATOM 248 CG LEU A 15 -1.968 4.374 2.530 1.00 0.00 C ATOM 249 CD1 LEU A 15 -2.305 5.611 1.692 1.00 0.00 C ATOM 250 CD2 LEU A 15 -2.876 4.332 3.761 1.00 0.00 C ATOM 0 H LEU A 15 -2.887 2.550 -0.531 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.560 3.959 0.519 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.186 3.119 1.258 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.124 2.227 2.330 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.926 4.423 2.845 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.148 6.509 2.290 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.660 5.642 0.814 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.347 5.563 1.375 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.722 5.231 4.358 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.917 4.282 3.443 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.636 3.453 4.360 1.00 0.00 H new ATOM 262 N LEU A 16 -0.548 0.670 0.654 1.00 0.00 N ATOM 263 CA LEU A 16 0.379 -0.483 0.877 1.00 0.00 C ATOM 264 C LEU A 16 1.549 -0.399 -0.102 1.00 0.00 C ATOM 265 O LEU A 16 2.684 -0.665 0.247 1.00 0.00 O ATOM 266 CB LEU A 16 -0.464 -1.738 0.617 1.00 0.00 C ATOM 267 CG LEU A 16 0.125 -2.929 1.383 1.00 0.00 C ATOM 268 CD1 LEU A 16 -0.937 -4.023 1.526 1.00 0.00 C ATOM 269 CD2 LEU A 16 1.328 -3.488 0.617 1.00 0.00 C ATOM 0 H LEU A 16 -1.486 0.416 0.345 1.00 0.00 H new ATOM 0 HA LEU A 16 0.801 -0.491 1.882 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.494 -1.566 0.930 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.487 -1.956 -0.451 1.00 0.00 H new ATOM 0 HG LEU A 16 0.444 -2.599 2.372 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.517 -4.869 2.070 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.794 -3.629 2.072 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.257 -4.351 0.537 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.745 -4.334 1.163 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.009 -3.816 -0.372 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.087 -2.712 0.515 1.00 0.00 H new ATOM 281 N LEU A 17 1.278 -0.008 -1.318 1.00 0.00 N ATOM 282 CA LEU A 17 2.368 0.129 -2.334 1.00 0.00 C ATOM 283 C LEU A 17 3.367 1.191 -1.869 1.00 0.00 C ATOM 284 O LEU A 17 4.565 1.058 -2.041 1.00 0.00 O ATOM 285 CB LEU A 17 1.667 0.566 -3.626 1.00 0.00 C ATOM 286 CG LEU A 17 2.544 0.218 -4.832 1.00 0.00 C ATOM 287 CD1 LEU A 17 1.666 -0.302 -5.973 1.00 0.00 C ATOM 288 CD2 LEU A 17 3.293 1.471 -5.298 1.00 0.00 C ATOM 0 H LEU A 17 0.344 0.224 -1.656 1.00 0.00 H new ATOM 0 HA LEU A 17 2.924 -0.797 -2.480 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.700 0.070 -3.712 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.474 1.639 -3.602 1.00 0.00 H new ATOM 0 HG LEU A 17 3.261 -0.551 -4.546 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.292 -0.549 -6.830 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.133 -1.194 -5.644 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.947 0.466 -6.258 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.917 1.223 -6.156 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.574 2.240 -5.582 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.921 1.842 -4.488 1.00 0.00 H new ATOM 300 N LEU A 18 2.868 2.233 -1.257 1.00 0.00 N ATOM 301 CA LEU A 18 3.762 3.314 -0.742 1.00 0.00 C ATOM 302 C LEU A 18 4.595 2.778 0.427 1.00 0.00 C ATOM 303 O LEU A 18 5.755 3.112 0.581 1.00 0.00 O ATOM 304 CB LEU A 18 2.819 4.430 -0.276 1.00 0.00 C ATOM 305 CG LEU A 18 3.542 5.779 -0.336 1.00 0.00 C ATOM 306 CD1 LEU A 18 2.520 6.899 -0.538 1.00 0.00 C ATOM 307 CD2 LEU A 18 4.300 6.013 0.975 1.00 0.00 C ATOM 0 H LEU A 18 1.873 2.383 -1.090 1.00 0.00 H new ATOM 0 HA LEU A 18 4.461 3.675 -1.496 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.930 4.455 -0.907 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.482 4.233 0.742 1.00 0.00 H new ATOM 0 HG LEU A 18 4.246 5.774 -1.168 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.035 7.859 -0.581 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.980 6.735 -1.471 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.815 6.902 0.293 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.814 6.973 0.932 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.596 6.016 1.807 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.030 5.217 1.120 1.00 0.00 H new ATOM 319 N ALA A 19 4.008 1.933 1.235 1.00 0.00 N ATOM 320 CA ALA A 19 4.753 1.344 2.392 1.00 0.00 C ATOM 321 C ALA A 19 5.888 0.450 1.878 1.00 0.00 C ATOM 322 O ALA A 19 6.975 0.436 2.425 1.00 0.00 O ATOM 323 CB ALA A 19 3.718 0.516 3.157 1.00 0.00 C ATOM 0 H ALA A 19 3.040 1.623 1.144 1.00 0.00 H new ATOM 0 HA ALA A 19 5.206 2.106 3.026 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.191 0.051 4.022 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.908 1.165 3.491 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.317 -0.259 2.503 1.00 0.00 H new ATOM 329 N ALA A 20 5.643 -0.286 0.817 1.00 0.00 N ATOM 330 CA ALA A 20 6.706 -1.170 0.247 1.00 0.00 C ATOM 331 C ALA A 20 7.876 -0.317 -0.261 1.00 0.00 C ATOM 332 O ALA A 20 9.028 -0.676 -0.107 1.00 0.00 O ATOM 333 CB ALA A 20 6.034 -1.912 -0.913 1.00 0.00 C ATOM 0 H ALA A 20 4.751 -0.311 0.323 1.00 0.00 H new ATOM 0 HA ALA A 20 7.110 -1.862 0.986 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.754 -2.582 -1.382 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.192 -2.492 -0.535 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.677 -1.191 -1.648 1.00 0.00 H new ATOM 339 N GLY A 21 7.583 0.819 -0.852 1.00 0.00 N ATOM 340 CA GLY A 21 8.667 1.713 -1.360 1.00 0.00 C ATOM 341 C GLY A 21 9.473 2.261 -0.177 1.00 0.00 C ATOM 342 O GLY A 21 10.679 2.386 -0.248 1.00 0.00 O ATOM 0 H GLY A 21 6.635 1.164 -1.003 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.321 1.162 -2.035 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.237 2.535 -1.933 1.00 0.00 H new ATOM 346 N VAL A 22 8.813 2.577 0.916 1.00 0.00 N ATOM 347 CA VAL A 22 9.542 3.106 2.115 1.00 0.00 C ATOM 348 C VAL A 22 10.549 2.058 2.612 1.00 0.00 C ATOM 349 O VAL A 22 11.684 2.374 2.917 1.00 0.00 O ATOM 350 CB VAL A 22 8.455 3.364 3.170 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.102 3.812 4.485 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.508 4.464 2.676 1.00 0.00 C ATOM 0 H VAL A 22 7.803 2.491 1.028 1.00 0.00 H new ATOM 0 HA VAL A 22 10.105 4.013 1.895 1.00 0.00 H new ATOM 0 HB VAL A 22 7.895 2.443 3.335 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.326 3.993 5.229 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.774 3.032 4.844 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.667 4.729 4.319 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.738 4.645 3.426 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.072 5.381 2.507 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.039 4.149 1.744 1.00 0.00 H new ATOM 362 N GLY A 23 10.141 0.812 2.680 1.00 0.00 N ATOM 363 CA GLY A 23 11.067 -0.267 3.140 1.00 0.00 C ATOM 364 C GLY A 23 12.228 -0.397 2.149 1.00 0.00 C ATOM 365 O GLY A 23 13.376 -0.494 2.539 1.00 0.00 O ATOM 0 H GLY A 23 9.202 0.497 2.435 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.448 -0.035 4.135 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.531 -1.213 3.216 1.00 0.00 H new ATOM 369 N ILE A 24 11.938 -0.386 0.869 1.00 0.00 N ATOM 370 CA ILE A 24 13.029 -0.496 -0.151 1.00 0.00 C ATOM 371 C ILE A 24 13.925 0.749 -0.088 1.00 0.00 C ATOM 372 O ILE A 24 15.121 0.660 -0.271 1.00 0.00 O ATOM 373 CB ILE A 24 12.315 -0.597 -1.508 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.667 -1.980 -1.641 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.325 -0.400 -2.645 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.701 -1.987 -2.829 1.00 0.00 C ATOM 0 H ILE A 24 10.995 -0.306 0.488 1.00 0.00 H new ATOM 0 HA ILE A 24 13.672 -1.360 0.019 1.00 0.00 H new ATOM 0 HB ILE A 24 11.549 0.177 -1.568 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.436 -2.740 -1.781 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.133 -2.231 -0.725 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.812 -0.473 -3.604 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.787 0.583 -2.555 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.094 -1.170 -2.586 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.243 -2.972 -2.920 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.924 -1.239 -2.671 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.247 -1.755 -3.743 1.00 0.00 H new ATOM 388 N TYR A 25 13.362 1.905 0.190 1.00 0.00 N ATOM 389 CA TYR A 25 14.208 3.137 0.288 1.00 0.00 C ATOM 390 C TYR A 25 15.211 2.980 1.438 1.00 0.00 C ATOM 391 O TYR A 25 16.284 3.552 1.419 1.00 0.00 O ATOM 392 CB TYR A 25 13.247 4.292 0.562 1.00 0.00 C ATOM 393 CG TYR A 25 13.961 5.596 0.297 1.00 0.00 C ATOM 394 CD1 TYR A 25 13.960 6.146 -0.991 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.627 6.253 1.338 1.00 0.00 C ATOM 396 CE1 TYR A 25 14.623 7.353 -1.237 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.290 7.461 1.092 1.00 0.00 C ATOM 398 CZ TYR A 25 15.288 8.011 -0.195 1.00 0.00 C ATOM 399 OH TYR A 25 15.942 9.201 -0.438 1.00 0.00 O ATOM 0 H TYR A 25 12.365 2.046 0.351 1.00 0.00 H new ATOM 0 HA TYR A 25 14.778 3.315 -0.624 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.366 4.208 -0.075 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.899 4.256 1.594 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.447 5.638 -1.794 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.629 5.828 2.331 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.622 7.777 -2.230 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.803 7.969 1.895 1.00 0.00 H new ATOM 0 HH TYR A 25 16.350 9.525 0.392 1.00 0.00 H new ATOM 409 N LEU A 26 14.878 2.185 2.427 1.00 0.00 N ATOM 410 CA LEU A 26 15.825 1.957 3.557 1.00 0.00 C ATOM 411 C LEU A 26 16.895 0.948 3.116 1.00 0.00 C ATOM 412 O LEU A 26 17.988 0.916 3.648 1.00 0.00 O ATOM 413 CB LEU A 26 14.973 1.382 4.694 1.00 0.00 C ATOM 414 CG LEU A 26 14.184 2.507 5.367 1.00 0.00 C ATOM 415 CD1 LEU A 26 12.836 1.970 5.851 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.976 3.042 6.562 1.00 0.00 C ATOM 0 H LEU A 26 13.991 1.686 2.498 1.00 0.00 H new ATOM 0 HA LEU A 26 16.336 2.867 3.870 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.289 0.628 4.304 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.612 0.885 5.424 1.00 0.00 H new ATOM 0 HG LEU A 26 14.018 3.311 4.650 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.275 2.773 6.330 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.270 1.589 5.001 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.001 1.165 6.567 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.414 3.843 7.042 1.00 0.00 H new ATOM 0 HD22 LEU A 26 15.143 2.237 7.278 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.936 3.427 6.219 1.00 0.00 H new ATOM 428 N LEU A 27 16.586 0.130 2.132 1.00 0.00 N ATOM 429 CA LEU A 27 17.574 -0.873 1.631 1.00 0.00 C ATOM 430 C LEU A 27 17.603 -0.884 0.087 1.00 0.00 C ATOM 431 O LEU A 27 17.391 -1.916 -0.522 1.00 0.00 O ATOM 432 CB LEU A 27 17.061 -2.214 2.164 1.00 0.00 C ATOM 433 CG LEU A 27 18.226 -3.203 2.265 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.869 -3.098 3.650 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.710 -4.628 2.051 1.00 0.00 C ATOM 0 H LEU A 27 15.685 0.118 1.655 1.00 0.00 H new ATOM 0 HA LEU A 27 18.590 -0.653 1.960 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.601 -2.076 3.143 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.290 -2.610 1.502 1.00 0.00 H new ATOM 0 HG LEU A 27 18.967 -2.966 1.501 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.698 -3.802 3.721 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.240 -2.085 3.803 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.128 -3.332 4.414 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.540 -5.330 2.123 1.00 0.00 H new ATOM 0 HD22 LEU A 27 16.967 -4.864 2.813 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.254 -4.705 1.064 1.00 0.00 H new ATOM 447 N PRO A 28 17.862 0.264 -0.503 1.00 0.00 N ATOM 448 CA PRO A 28 17.915 0.370 -1.977 1.00 0.00 C ATOM 449 C PRO A 28 19.343 0.135 -2.501 1.00 0.00 C ATOM 450 O PRO A 28 19.535 -0.209 -3.652 1.00 0.00 O ATOM 451 CB PRO A 28 17.455 1.805 -2.228 1.00 0.00 C ATOM 452 CG PRO A 28 17.751 2.564 -0.962 1.00 0.00 C ATOM 453 CD PRO A 28 18.122 1.567 0.116 1.00 0.00 C ATOM 0 HA PRO A 28 17.302 -0.372 -2.488 1.00 0.00 H new ATOM 0 HB2 PRO A 28 17.983 2.241 -3.076 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.391 1.838 -2.463 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.567 3.269 -1.124 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.882 3.147 -0.657 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.167 1.668 0.411 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.522 1.709 1.015 1.00 0.00 H new ATOM 461 N ASN A 29 20.341 0.307 -1.665 1.00 0.00 N ATOM 462 CA ASN A 29 21.751 0.084 -2.116 1.00 0.00 C ATOM 463 C ASN A 29 22.237 -1.320 -1.707 1.00 0.00 C ATOM 464 O ASN A 29 23.395 -1.652 -1.884 1.00 0.00 O ATOM 465 CB ASN A 29 22.575 1.164 -1.408 1.00 0.00 C ATOM 466 CG ASN A 29 22.571 2.445 -2.247 1.00 0.00 C ATOM 467 OD1 ASN A 29 21.580 3.145 -2.302 1.00 0.00 O ATOM 468 ND2 ASN A 29 23.646 2.784 -2.908 1.00 0.00 N ATOM 0 H ASN A 29 20.239 0.592 -0.691 1.00 0.00 H new ATOM 0 HA ASN A 29 21.844 0.144 -3.200 1.00 0.00 H new ATOM 0 HB2 ASN A 29 22.160 1.363 -0.420 1.00 0.00 H new ATOM 0 HB3 ASN A 29 23.598 0.817 -1.260 1.00 0.00 H new ATOM 0 HD21 ASN A 29 23.652 3.636 -3.469 1.00 0.00 H new ATOM 0 HD22 ASN A 29 24.479 2.197 -2.863 1.00 0.00 H new ATOM 475 N ARG A 30 21.367 -2.142 -1.164 1.00 0.00 N ATOM 476 CA ARG A 30 21.779 -3.516 -0.749 1.00 0.00 C ATOM 477 C ARG A 30 20.720 -4.540 -1.181 1.00 0.00 C ATOM 478 O ARG A 30 19.562 -4.347 -0.846 1.00 0.00 O ATOM 479 CB ARG A 30 21.881 -3.458 0.778 1.00 0.00 C ATOM 480 CG ARG A 30 22.964 -4.430 1.254 1.00 0.00 C ATOM 481 CD ARG A 30 24.322 -3.721 1.254 1.00 0.00 C ATOM 482 NE ARG A 30 25.045 -4.277 2.433 1.00 0.00 N ATOM 483 CZ ARG A 30 25.066 -3.616 3.559 1.00 0.00 C ATOM 484 NH1 ARG A 30 24.083 -3.746 4.411 1.00 0.00 N ATOM 485 NH2 ARG A 30 26.068 -2.821 3.829 1.00 0.00 N ATOM 486 OXT ARG A 30 21.089 -5.498 -1.838 1.00 0.00 O ATOM 0 H ARG A 30 20.387 -1.916 -0.992 1.00 0.00 H new ATOM 0 HA ARG A 30 22.720 -3.821 -1.207 1.00 0.00 H new ATOM 0 HB2 ARG A 30 22.121 -2.444 1.099 1.00 0.00 H new ATOM 0 HB3 ARG A 30 20.922 -3.716 1.227 1.00 0.00 H new ATOM 0 HG2 ARG A 30 22.730 -4.790 2.256 1.00 0.00 H new ATOM 0 HG3 ARG A 30 22.997 -5.302 0.601 1.00 0.00 H new ATOM 0 HD2 ARG A 30 24.867 -3.912 0.330 1.00 0.00 H new ATOM 0 HD3 ARG A 30 24.204 -2.641 1.337 1.00 0.00 H new ATOM 0 HE ARG A 30 25.524 -5.175 2.360 1.00 0.00 H new ATOM 0 HH11 ARG A 30 23.300 -4.364 4.196 1.00 0.00 H new ATOM 0 HH12 ARG A 30 24.099 -3.230 5.291 1.00 0.00 H new ATOM 0 HH21 ARG A 30 26.832 -2.718 3.161 1.00 0.00 H new ATOM 0 HH22 ARG A 30 26.086 -2.304 4.708 1.00 0.00 H new TER 500 ARG A 30