USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 270 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 10 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 14 HIS : no HD1:sc= -0.156 X(o=-0.16,f=-0.18) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= -3.93! K(o=-3.9!,f=-2.3) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= -2.89 K(o=-2.9,f=-3.5!) USER MOD Single : A 15 GLN : amide:sc= -0.124 K(o=-0.12,f=-1.1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -105:sc= 0.929 USER MOD Single : A 27 ASN : amide:sc= -2.06! C(o=-2.1!,f=-0.065!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl -162:sc= -0.328 (180deg=-1.24!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -25.702 0.095 -7.844 1.00 0.00 N ATOM 2 CA ASP A 1 -26.401 0.581 -6.667 1.00 0.00 C ATOM 3 C ASP A 1 -26.597 2.094 -6.782 1.00 0.00 C ATOM 4 O ASP A 1 -27.595 2.554 -7.334 1.00 0.00 O ATOM 5 CB ASP A 1 -25.595 0.305 -5.395 1.00 0.00 C ATOM 6 CG ASP A 1 -25.799 -1.085 -4.790 1.00 0.00 C ATOM 7 OD1 ASP A 1 -26.949 -1.370 -4.397 1.00 0.00 O ATOM 8 OD2 ASP A 1 -24.797 -1.831 -4.735 1.00 0.00 O ATOM 0 H1 ASP A 1 -25.568 -0.933 -7.768 1.00 0.00 H new ATOM 0 H2 ASP A 1 -26.262 0.309 -8.694 1.00 0.00 H new ATOM 0 H3 ASP A 1 -24.775 0.561 -7.914 1.00 0.00 H new ATOM 0 HA ASP A 1 -27.359 0.065 -6.608 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -24.536 0.436 -5.618 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -25.858 1.053 -4.647 1.00 0.00 H new ATOM 12 N ALA A 2 -25.627 2.827 -6.256 1.00 0.00 N ATOM 13 CA ALA A 2 -25.680 4.279 -6.294 1.00 0.00 C ATOM 14 C ALA A 2 -24.416 4.813 -6.970 1.00 0.00 C ATOM 15 O ALA A 2 -23.961 4.260 -7.969 1.00 0.00 O ATOM 16 CB ALA A 2 -25.857 4.820 -4.874 1.00 0.00 C ATOM 0 H ALA A 2 -24.799 2.443 -5.801 1.00 0.00 H new ATOM 0 HA ALA A 2 -26.534 4.618 -6.880 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -25.897 5.909 -4.902 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -26.784 4.434 -4.450 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -25.016 4.503 -4.257 1.00 0.00 H new ATOM 22 N GLU A 3 -23.884 5.884 -6.396 1.00 0.00 N ATOM 23 CA GLU A 3 -22.682 6.499 -6.930 1.00 0.00 C ATOM 24 C GLU A 3 -21.634 6.658 -5.827 1.00 0.00 C ATOM 25 O GLU A 3 -20.546 6.089 -5.912 1.00 0.00 O ATOM 26 CB GLU A 3 -23.000 7.844 -7.584 1.00 0.00 C ATOM 27 CG GLU A 3 -22.049 8.124 -8.750 1.00 0.00 C ATOM 28 CD GLU A 3 -21.806 9.627 -8.910 1.00 0.00 C ATOM 29 OE1 GLU A 3 -22.588 10.396 -8.311 1.00 0.00 O ATOM 30 OE2 GLU A 3 -20.841 9.971 -9.628 1.00 0.00 O ATOM 0 H GLU A 3 -24.264 6.340 -5.567 1.00 0.00 H new ATOM 0 HA GLU A 3 -22.273 5.846 -7.701 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -24.030 7.844 -7.941 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -22.919 8.641 -6.844 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -21.100 7.614 -8.581 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -22.468 7.720 -9.671 1.00 0.00 H new ATOM 35 N PHE A 4 -21.996 7.436 -4.817 1.00 0.00 N ATOM 36 CA PHE A 4 -21.100 7.678 -3.700 1.00 0.00 C ATOM 37 C PHE A 4 -21.690 7.135 -2.396 1.00 0.00 C ATOM 38 O PHE A 4 -20.956 6.684 -1.519 1.00 0.00 O ATOM 39 CB PHE A 4 -20.934 9.194 -3.579 1.00 0.00 C ATOM 40 CG PHE A 4 -19.972 9.798 -4.604 1.00 0.00 C ATOM 41 CD1 PHE A 4 -20.157 9.566 -5.930 1.00 0.00 C ATOM 42 CD2 PHE A 4 -18.930 10.567 -4.186 1.00 0.00 C ATOM 43 CE1 PHE A 4 -19.264 10.128 -6.881 1.00 0.00 C ATOM 44 CE2 PHE A 4 -18.037 11.128 -5.137 1.00 0.00 C ATOM 45 CZ PHE A 4 -18.222 10.896 -6.464 1.00 0.00 C ATOM 0 H PHE A 4 -22.898 7.907 -4.750 1.00 0.00 H new ATOM 0 HA PHE A 4 -20.147 7.177 -3.872 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -21.910 9.666 -3.690 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -20.577 9.431 -2.577 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -20.983 8.954 -6.261 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -18.782 10.750 -3.132 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -19.413 9.945 -7.935 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -17.210 11.739 -4.806 1.00 0.00 H new ATOM 0 HZ PHE A 4 -17.542 11.322 -7.187 1.00 0.00 H new ATOM 54 N ARG A 5 -23.011 7.199 -2.311 1.00 0.00 N ATOM 55 CA ARG A 5 -23.708 6.719 -1.130 1.00 0.00 C ATOM 56 C ARG A 5 -23.332 5.264 -0.845 1.00 0.00 C ATOM 57 O ARG A 5 -23.532 4.774 0.266 1.00 0.00 O ATOM 58 CB ARG A 5 -25.225 6.821 -1.308 1.00 0.00 C ATOM 59 CG ARG A 5 -25.831 7.793 -0.293 1.00 0.00 C ATOM 60 CD ARG A 5 -26.080 7.102 1.049 1.00 0.00 C ATOM 61 NE ARG A 5 -26.546 8.089 2.048 1.00 0.00 N ATOM 62 CZ ARG A 5 -27.013 7.765 3.263 1.00 0.00 C ATOM 63 NH1 ARG A 5 -27.077 6.480 3.634 1.00 0.00 N ATOM 64 NH2 ARG A 5 -27.415 8.728 4.103 1.00 0.00 N ATOM 0 H ARG A 5 -23.616 7.576 -3.040 1.00 0.00 H new ATOM 0 HA ARG A 5 -23.408 7.346 -0.290 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -25.455 7.156 -2.320 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -25.676 5.836 -1.188 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -25.160 8.640 -0.151 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -26.769 8.191 -0.681 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -26.824 6.315 0.929 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -25.164 6.625 1.397 1.00 0.00 H new ATOM 0 HE ARG A 5 -26.510 9.077 1.797 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -26.771 5.748 2.993 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -27.432 6.233 4.558 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -27.366 9.706 3.818 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -27.770 8.483 5.027 1.00 0.00 H new ATOM 75 N HIS A 6 -22.791 4.615 -1.866 1.00 0.00 N ATOM 76 CA HIS A 6 -22.385 3.225 -1.737 1.00 0.00 C ATOM 77 C HIS A 6 -21.000 3.155 -1.091 1.00 0.00 C ATOM 78 O HIS A 6 -20.876 2.803 0.083 1.00 0.00 O ATOM 79 CB HIS A 6 -22.444 2.517 -3.092 1.00 0.00 C ATOM 80 CG HIS A 6 -22.699 1.031 -2.996 1.00 0.00 C ATOM 81 ND1 HIS A 6 -23.893 0.504 -2.535 1.00 0.00 N ATOM 82 CD2 HIS A 6 -21.905 -0.033 -3.308 1.00 0.00 C ATOM 83 CE1 HIS A 6 -23.809 -0.817 -2.570 1.00 0.00 C ATOM 84 NE2 HIS A 6 -22.575 -1.148 -3.049 1.00 0.00 N ATOM 0 H HIS A 6 -22.624 5.025 -2.785 1.00 0.00 H new ATOM 0 HA HIS A 6 -23.079 2.696 -1.084 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -23.230 2.972 -3.695 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -21.503 2.681 -3.618 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -20.900 0.023 -3.700 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -24.581 -1.510 -2.272 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -22.225 -2.096 -3.185 1.00 0.00 H new ATOM 92 N ASP A 7 -19.993 3.492 -1.883 1.00 0.00 N ATOM 93 CA ASP A 7 -18.623 3.470 -1.402 1.00 0.00 C ATOM 94 C ASP A 7 -17.672 3.745 -2.569 1.00 0.00 C ATOM 95 O ASP A 7 -16.636 4.382 -2.394 1.00 0.00 O ATOM 96 CB ASP A 7 -18.267 2.103 -0.814 1.00 0.00 C ATOM 97 CG ASP A 7 -18.358 2.009 0.709 1.00 0.00 C ATOM 98 OD1 ASP A 7 -18.500 3.083 1.336 1.00 0.00 O ATOM 99 OD2 ASP A 7 -18.281 0.870 1.214 1.00 0.00 O ATOM 0 H ASP A 7 -20.099 3.782 -2.855 1.00 0.00 H new ATOM 0 HA ASP A 7 -18.526 4.232 -0.628 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -18.929 1.354 -1.249 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -17.252 1.847 -1.118 1.00 0.00 H new ATOM 103 N SER A 8 -18.061 3.250 -3.736 1.00 0.00 N ATOM 104 CA SER A 8 -17.256 3.436 -4.932 1.00 0.00 C ATOM 105 C SER A 8 -16.818 4.896 -5.047 1.00 0.00 C ATOM 106 O SER A 8 -15.640 5.179 -5.266 1.00 0.00 O ATOM 107 CB SER A 8 -18.027 3.012 -6.184 1.00 0.00 C ATOM 108 OG SER A 8 -17.468 3.572 -7.369 1.00 0.00 O ATOM 0 H SER A 8 -18.922 2.721 -3.878 1.00 0.00 H new ATOM 0 HA SER A 8 -16.371 2.805 -4.851 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.025 1.925 -6.261 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.068 3.323 -6.092 1.00 0.00 H new ATOM 0 HG SER A 8 -17.987 3.277 -8.146 1.00 0.00 H new ATOM 113 N GLY A 9 -17.787 5.785 -4.893 1.00 0.00 N ATOM 114 CA GLY A 9 -17.516 7.211 -4.978 1.00 0.00 C ATOM 115 C GLY A 9 -16.188 7.557 -4.301 1.00 0.00 C ATOM 116 O GLY A 9 -15.544 8.543 -4.657 1.00 0.00 O ATOM 0 H GLY A 9 -18.762 5.546 -4.710 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.486 7.518 -6.024 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.325 7.768 -4.505 1.00 0.00 H new ATOM 120 N TYR A 10 -15.817 6.726 -3.338 1.00 0.00 N ATOM 121 CA TYR A 10 -14.579 6.932 -2.608 1.00 0.00 C ATOM 122 C TYR A 10 -13.446 6.093 -3.203 1.00 0.00 C ATOM 123 O TYR A 10 -12.441 6.635 -3.662 1.00 0.00 O ATOM 124 CB TYR A 10 -14.848 6.462 -1.178 1.00 0.00 C ATOM 125 CG TYR A 10 -13.800 5.486 -0.635 1.00 0.00 C ATOM 126 CD1 TYR A 10 -12.632 5.968 -0.081 1.00 0.00 C ATOM 127 CD2 TYR A 10 -14.024 4.127 -0.700 1.00 0.00 C ATOM 128 CE1 TYR A 10 -11.646 5.051 0.429 1.00 0.00 C ATOM 129 CE2 TYR A 10 -13.040 3.209 -0.190 1.00 0.00 C ATOM 130 CZ TYR A 10 -11.898 3.717 0.350 1.00 0.00 C ATOM 131 OH TYR A 10 -10.967 2.850 0.832 1.00 0.00 O ATOM 0 H TYR A 10 -16.353 5.908 -3.047 1.00 0.00 H new ATOM 0 HA TYR A 10 -14.277 7.978 -2.654 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -14.893 7.332 -0.523 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -15.827 5.985 -1.142 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -12.457 7.033 -0.030 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.939 3.751 -1.134 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.727 5.414 0.864 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -13.204 2.142 -0.235 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.282 1.930 0.710 1.00 0.00 H new ATOM 140 N GLU A 11 -13.645 4.783 -3.177 1.00 0.00 N ATOM 141 CA GLU A 11 -12.654 3.863 -3.708 1.00 0.00 C ATOM 142 C GLU A 11 -12.060 4.414 -5.005 1.00 0.00 C ATOM 143 O GLU A 11 -10.901 4.822 -5.039 1.00 0.00 O ATOM 144 CB GLU A 11 -13.256 2.474 -3.927 1.00 0.00 C ATOM 145 CG GLU A 11 -12.170 1.396 -3.898 1.00 0.00 C ATOM 146 CD GLU A 11 -12.419 0.341 -4.978 1.00 0.00 C ATOM 147 OE1 GLU A 11 -13.585 -0.095 -5.089 1.00 0.00 O ATOM 148 OE2 GLU A 11 -11.435 -0.007 -5.667 1.00 0.00 O ATOM 0 H GLU A 11 -14.479 4.337 -2.796 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.851 3.763 -2.977 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.998 2.269 -3.155 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.776 2.446 -4.884 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -11.193 1.854 -4.050 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -12.150 0.921 -2.917 1.00 0.00 H new ATOM 153 N VAL A 12 -12.885 4.410 -6.044 1.00 0.00 N ATOM 154 CA VAL A 12 -12.456 4.905 -7.341 1.00 0.00 C ATOM 155 C VAL A 12 -11.825 6.289 -7.172 1.00 0.00 C ATOM 156 O VAL A 12 -11.038 6.723 -8.010 1.00 0.00 O ATOM 157 CB VAL A 12 -13.633 4.899 -8.319 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.515 6.132 -8.120 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.144 4.801 -9.766 1.00 0.00 C ATOM 0 H VAL A 12 -13.847 4.072 -6.013 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.694 4.251 -7.766 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.238 4.017 -8.111 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.344 6.104 -8.827 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -14.906 6.139 -7.102 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -13.925 7.033 -8.289 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.001 4.799 -10.440 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.506 5.655 -9.993 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.577 3.879 -9.897 1.00 0.00 H new ATOM 169 N HIS A 13 -12.197 6.943 -6.082 1.00 0.00 N ATOM 170 CA HIS A 13 -11.678 8.269 -5.792 1.00 0.00 C ATOM 171 C HIS A 13 -10.320 8.149 -5.098 1.00 0.00 C ATOM 172 O HIS A 13 -9.289 8.474 -5.684 1.00 0.00 O ATOM 173 CB HIS A 13 -12.689 9.083 -4.981 1.00 0.00 C ATOM 174 CG HIS A 13 -13.437 10.116 -5.789 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.547 10.786 -5.305 1.00 0.00 N ATOM 176 CD2 HIS A 13 -13.223 10.586 -7.053 1.00 0.00 C ATOM 177 CE1 HIS A 13 -14.975 11.619 -6.244 1.00 0.00 C ATOM 178 NE2 HIS A 13 -14.152 11.493 -7.325 1.00 0.00 N ATOM 0 H HIS A 13 -12.851 6.580 -5.389 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.524 8.814 -6.723 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.408 8.401 -4.528 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.166 9.583 -4.166 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -14.965 10.660 -4.383 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.432 10.273 -7.718 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.825 12.281 -6.167 1.00 0.00 H new ATOM 186 N HIS A 14 -10.364 7.681 -3.859 1.00 0.00 N ATOM 187 CA HIS A 14 -9.151 7.513 -3.079 1.00 0.00 C ATOM 188 C HIS A 14 -7.944 7.435 -4.018 1.00 0.00 C ATOM 189 O HIS A 14 -7.000 8.213 -3.887 1.00 0.00 O ATOM 190 CB HIS A 14 -9.262 6.300 -2.154 1.00 0.00 C ATOM 191 CG HIS A 14 -8.379 6.377 -0.931 1.00 0.00 C ATOM 192 ND1 HIS A 14 -8.285 5.349 -0.010 1.00 0.00 N ATOM 193 CD2 HIS A 14 -7.554 7.368 -0.488 1.00 0.00 C ATOM 194 CE1 HIS A 14 -7.438 5.716 0.941 1.00 0.00 C ATOM 195 NE2 HIS A 14 -6.987 6.968 0.643 1.00 0.00 N ATOM 0 H HIS A 14 -11.222 7.413 -3.376 1.00 0.00 H new ATOM 0 HA HIS A 14 -9.009 8.378 -2.431 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.299 6.193 -1.835 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.008 5.402 -2.717 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.390 8.318 -0.975 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.155 5.127 1.801 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.323 7.508 1.198 1.00 0.00 H new ATOM 203 N GLN A 15 -8.015 6.489 -4.942 1.00 0.00 N ATOM 204 CA GLN A 15 -6.940 6.299 -5.901 1.00 0.00 C ATOM 205 C GLN A 15 -6.497 7.646 -6.476 1.00 0.00 C ATOM 206 O GLN A 15 -5.414 7.753 -7.048 1.00 0.00 O ATOM 207 CB GLN A 15 -7.365 5.339 -7.016 1.00 0.00 C ATOM 208 CG GLN A 15 -6.178 4.986 -7.916 1.00 0.00 C ATOM 209 CD GLN A 15 -5.464 3.731 -7.413 1.00 0.00 C ATOM 210 OE1 GLN A 15 -4.302 3.753 -7.039 1.00 0.00 O ATOM 211 NE2 GLN A 15 -6.219 2.637 -7.423 1.00 0.00 N ATOM 0 H GLN A 15 -8.800 5.846 -5.047 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.092 5.851 -5.384 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.779 4.430 -6.580 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.155 5.795 -7.612 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.526 4.827 -8.937 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.478 5.821 -7.944 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.184 2.687 -7.748 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.833 1.748 -7.105 1.00 0.00 H new ATOM 218 N LYS A 16 -7.357 8.638 -6.303 1.00 0.00 N ATOM 219 CA LYS A 16 -7.068 9.974 -6.797 1.00 0.00 C ATOM 220 C LYS A 16 -5.576 10.264 -6.626 1.00 0.00 C ATOM 221 O LYS A 16 -4.897 10.629 -7.584 1.00 0.00 O ATOM 222 CB LYS A 16 -7.976 11.003 -6.123 1.00 0.00 C ATOM 223 CG LYS A 16 -7.969 12.328 -6.889 1.00 0.00 C ATOM 224 CD LYS A 16 -7.916 12.087 -8.399 1.00 0.00 C ATOM 225 CE LYS A 16 -9.148 11.315 -8.874 1.00 0.00 C ATOM 226 NZ LYS A 16 -9.585 11.803 -10.203 1.00 0.00 N ATOM 0 H LYS A 16 -8.255 8.544 -5.828 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.286 10.042 -7.863 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.993 10.615 -6.070 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.644 11.170 -5.098 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.862 12.901 -6.640 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.111 12.925 -6.582 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.857 13.042 -8.921 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.014 11.530 -8.651 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.919 10.251 -8.928 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.957 11.431 -8.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.422 11.269 -10.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.823 12.814 -10.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.817 11.670 -10.891 1.00 0.00 H new ATOM 236 N LEU A 17 -5.109 10.092 -5.398 1.00 0.00 N ATOM 237 CA LEU A 17 -3.709 10.330 -5.088 1.00 0.00 C ATOM 238 C LEU A 17 -2.989 8.990 -4.938 1.00 0.00 C ATOM 239 O LEU A 17 -1.977 8.747 -5.594 1.00 0.00 O ATOM 240 CB LEU A 17 -3.579 11.239 -3.864 1.00 0.00 C ATOM 241 CG LEU A 17 -2.389 12.201 -3.868 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.820 13.609 -3.452 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.252 11.670 -2.994 1.00 0.00 C ATOM 0 H LEU A 17 -5.676 9.790 -4.605 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.223 10.863 -5.905 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.494 11.824 -3.772 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.511 10.611 -2.975 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.008 12.268 -4.887 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.955 14.272 -3.463 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.571 13.980 -4.149 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.241 13.579 -2.447 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.419 12.373 -3.014 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.604 11.555 -1.969 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.921 10.704 -3.375 1.00 0.00 H new ATOM 254 N VAL A 18 -3.538 8.152 -4.071 1.00 0.00 N ATOM 255 CA VAL A 18 -2.961 6.842 -3.825 1.00 0.00 C ATOM 256 C VAL A 18 -2.147 6.412 -5.048 1.00 0.00 C ATOM 257 O VAL A 18 -1.038 5.897 -4.911 1.00 0.00 O ATOM 258 CB VAL A 18 -4.062 5.844 -3.459 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.736 5.126 -2.149 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.423 6.536 -3.380 1.00 0.00 C ATOM 0 H VAL A 18 -4.378 8.356 -3.529 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.279 6.878 -2.975 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.112 5.094 -4.249 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.534 4.422 -1.911 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.795 4.586 -2.255 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.646 5.857 -1.346 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.188 5.805 -3.118 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.391 7.316 -2.619 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.662 6.981 -4.346 1.00 0.00 H new ATOM 270 N PHE A 19 -2.730 6.638 -6.216 1.00 0.00 N ATOM 271 CA PHE A 19 -2.073 6.279 -7.463 1.00 0.00 C ATOM 272 C PHE A 19 -0.669 6.882 -7.535 1.00 0.00 C ATOM 273 O PHE A 19 0.318 6.155 -7.638 1.00 0.00 O ATOM 274 CB PHE A 19 -2.922 6.856 -8.597 1.00 0.00 C ATOM 275 CG PHE A 19 -2.834 6.064 -9.904 1.00 0.00 C ATOM 276 CD1 PHE A 19 -1.673 6.044 -10.611 1.00 0.00 C ATOM 277 CD2 PHE A 19 -3.918 5.379 -10.358 1.00 0.00 C ATOM 278 CE1 PHE A 19 -1.593 5.310 -11.822 1.00 0.00 C ATOM 279 CE2 PHE A 19 -3.838 4.644 -11.570 1.00 0.00 C ATOM 280 CZ PHE A 19 -2.677 4.625 -12.277 1.00 0.00 C ATOM 0 H PHE A 19 -3.650 7.065 -6.326 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.978 5.196 -7.536 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.963 6.893 -8.276 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.610 7.883 -8.785 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.812 6.587 -10.251 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.840 5.394 -9.796 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.671 5.295 -12.384 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.699 4.100 -11.930 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.615 4.066 -13.199 1.00 0.00 H new ATOM 289 N PHE A 20 -0.624 8.205 -7.478 1.00 0.00 N ATOM 290 CA PHE A 20 0.643 8.913 -7.538 1.00 0.00 C ATOM 291 C PHE A 20 1.692 8.236 -6.654 1.00 0.00 C ATOM 292 O PHE A 20 2.816 7.996 -7.091 1.00 0.00 O ATOM 293 CB PHE A 20 0.389 10.328 -7.013 1.00 0.00 C ATOM 294 CG PHE A 20 0.983 11.433 -7.889 1.00 0.00 C ATOM 295 CD1 PHE A 20 2.328 11.629 -7.917 1.00 0.00 C ATOM 296 CD2 PHE A 20 0.163 12.221 -8.636 1.00 0.00 C ATOM 297 CE1 PHE A 20 2.879 12.654 -8.730 1.00 0.00 C ATOM 298 CE2 PHE A 20 0.715 13.246 -9.450 1.00 0.00 C ATOM 299 CZ PHE A 20 2.062 13.442 -9.479 1.00 0.00 C ATOM 0 H PHE A 20 -1.444 8.805 -7.391 1.00 0.00 H new ATOM 0 HA PHE A 20 1.018 8.919 -8.561 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.686 10.485 -6.927 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.804 10.412 -6.009 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.977 11.005 -7.321 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.906 12.067 -8.610 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.948 12.808 -8.754 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.066 13.870 -10.046 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.481 14.223 -10.096 1.00 0.00 H new ATOM 308 N ALA A 21 1.287 7.946 -5.426 1.00 0.00 N ATOM 309 CA ALA A 21 2.178 7.301 -4.477 1.00 0.00 C ATOM 310 C ALA A 21 2.330 5.824 -4.850 1.00 0.00 C ATOM 311 O ALA A 21 3.429 5.276 -4.793 1.00 0.00 O ATOM 312 CB ALA A 21 1.637 7.490 -3.058 1.00 0.00 C ATOM 0 H ALA A 21 0.354 8.146 -5.067 1.00 0.00 H new ATOM 0 HA ALA A 21 3.169 7.755 -4.512 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.306 7.006 -2.346 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.574 8.554 -2.831 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.645 7.045 -2.985 1.00 0.00 H new ATOM 318 N GLU A 22 1.210 5.223 -5.224 1.00 0.00 N ATOM 319 CA GLU A 22 1.205 3.821 -5.607 1.00 0.00 C ATOM 320 C GLU A 22 2.350 3.533 -6.581 1.00 0.00 C ATOM 321 O GLU A 22 2.901 2.433 -6.588 1.00 0.00 O ATOM 322 CB GLU A 22 -0.143 3.423 -6.214 1.00 0.00 C ATOM 323 CG GLU A 22 -0.616 2.077 -5.659 1.00 0.00 C ATOM 324 CD GLU A 22 0.562 1.121 -5.461 1.00 0.00 C ATOM 325 OE1 GLU A 22 0.927 0.456 -6.454 1.00 0.00 O ATOM 326 OE2 GLU A 22 1.071 1.077 -4.319 1.00 0.00 O ATOM 0 H GLU A 22 0.300 5.681 -5.270 1.00 0.00 H new ATOM 0 HA GLU A 22 1.355 3.219 -4.711 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.885 4.191 -5.997 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.054 3.363 -7.299 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.128 2.231 -4.709 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.339 1.632 -6.342 1.00 0.00 H new ATOM 331 N ASP A 23 2.674 4.540 -7.378 1.00 0.00 N ATOM 332 CA ASP A 23 3.745 4.408 -8.352 1.00 0.00 C ATOM 333 C ASP A 23 5.087 4.683 -7.670 1.00 0.00 C ATOM 334 O ASP A 23 6.106 4.103 -8.041 1.00 0.00 O ATOM 335 CB ASP A 23 3.579 5.415 -9.492 1.00 0.00 C ATOM 336 CG ASP A 23 3.340 4.797 -10.871 1.00 0.00 C ATOM 337 OD1 ASP A 23 3.431 3.553 -10.959 1.00 0.00 O ATOM 338 OD2 ASP A 23 3.074 5.582 -11.806 1.00 0.00 O ATOM 0 H ASP A 23 2.214 5.451 -7.370 1.00 0.00 H new ATOM 0 HA ASP A 23 3.710 3.396 -8.756 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.743 6.074 -9.256 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.472 6.038 -9.539 1.00 0.00 H new ATOM 342 N VAL A 24 5.043 5.567 -6.685 1.00 0.00 N ATOM 343 CA VAL A 24 6.243 5.926 -5.948 1.00 0.00 C ATOM 344 C VAL A 24 6.477 4.904 -4.833 1.00 0.00 C ATOM 345 O VAL A 24 5.625 4.725 -3.963 1.00 0.00 O ATOM 346 CB VAL A 24 6.131 7.361 -5.430 1.00 0.00 C ATOM 347 CG1 VAL A 24 5.289 8.220 -6.377 1.00 0.00 C ATOM 348 CG2 VAL A 24 5.560 7.388 -4.012 1.00 0.00 C ATOM 0 H VAL A 24 4.196 6.046 -6.380 1.00 0.00 H new ATOM 0 HA VAL A 24 7.114 5.899 -6.602 1.00 0.00 H new ATOM 0 HB VAL A 24 7.135 7.785 -5.395 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.224 9.236 -5.987 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.755 8.239 -7.362 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.287 7.798 -6.457 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.491 8.420 -3.667 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.567 6.938 -4.011 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.214 6.826 -3.346 1.00 0.00 H new ATOM 358 N GLY A 25 7.633 4.262 -4.893 1.00 0.00 N ATOM 359 CA GLY A 25 7.988 3.264 -3.900 1.00 0.00 C ATOM 360 C GLY A 25 7.610 1.859 -4.374 1.00 0.00 C ATOM 361 O GLY A 25 8.422 0.938 -4.306 1.00 0.00 O ATOM 0 H GLY A 25 8.337 4.414 -5.615 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.059 3.309 -3.701 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.480 3.484 -2.961 1.00 0.00 H new ATOM 365 N SER A 26 6.376 1.739 -4.842 1.00 0.00 N ATOM 366 CA SER A 26 5.881 0.462 -5.328 1.00 0.00 C ATOM 367 C SER A 26 6.508 0.140 -6.686 1.00 0.00 C ATOM 368 O SER A 26 6.255 -0.922 -7.253 1.00 0.00 O ATOM 369 CB SER A 26 4.355 0.470 -5.435 1.00 0.00 C ATOM 370 OG SER A 26 3.914 0.309 -6.780 1.00 0.00 O ATOM 0 H SER A 26 5.704 2.505 -4.895 1.00 0.00 H new ATOM 0 HA SER A 26 6.164 -0.311 -4.613 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.944 -0.331 -4.820 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.968 1.408 -5.036 1.00 0.00 H new ATOM 0 HG SER A 26 3.602 1.171 -7.127 1.00 0.00 H new ATOM 375 N ASN A 27 7.312 1.077 -7.169 1.00 0.00 N ATOM 376 CA ASN A 27 7.975 0.906 -8.449 1.00 0.00 C ATOM 377 C ASN A 27 9.414 0.440 -8.215 1.00 0.00 C ATOM 378 O ASN A 27 9.670 -0.755 -8.078 1.00 0.00 O ATOM 379 CB ASN A 27 8.025 2.224 -9.225 1.00 0.00 C ATOM 380 CG ASN A 27 6.886 2.304 -10.243 1.00 0.00 C ATOM 381 OD1 ASN A 27 6.114 3.249 -10.276 1.00 0.00 O ATOM 382 ND2 ASN A 27 6.823 1.263 -11.068 1.00 0.00 N ATOM 0 H ASN A 27 7.518 1.957 -6.696 1.00 0.00 H new ATOM 0 HA ASN A 27 7.412 0.171 -9.024 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.957 3.062 -8.531 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.983 2.312 -9.738 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.097 1.222 -11.783 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.501 0.505 -10.986 1.00 0.00 H new ATOM 388 N LYS A 28 10.316 1.410 -8.176 1.00 0.00 N ATOM 389 CA LYS A 28 11.722 1.114 -7.961 1.00 0.00 C ATOM 390 C LYS A 28 12.174 1.745 -6.640 1.00 0.00 C ATOM 391 O LYS A 28 13.142 1.290 -6.032 1.00 0.00 O ATOM 392 CB LYS A 28 12.553 1.554 -9.168 1.00 0.00 C ATOM 393 CG LYS A 28 12.691 0.416 -10.181 1.00 0.00 C ATOM 394 CD LYS A 28 14.025 -0.313 -10.009 1.00 0.00 C ATOM 395 CE LYS A 28 14.380 -1.111 -11.265 1.00 0.00 C ATOM 396 NZ LYS A 28 13.493 -2.287 -11.401 1.00 0.00 N ATOM 0 H LYS A 28 10.101 2.401 -8.290 1.00 0.00 H new ATOM 0 HA LYS A 28 11.876 0.039 -7.872 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.083 2.415 -9.644 1.00 0.00 H new ATOM 0 HB3 LYS A 28 13.541 1.873 -8.837 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.869 -0.289 -10.056 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.618 0.814 -11.193 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.814 0.409 -9.798 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.969 -0.984 -9.152 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.287 -0.475 -12.145 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.419 -1.436 -11.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.748 -2.817 -12.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 13.601 -2.902 -10.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.505 -1.970 -11.471 1.00 0.00 H new ATOM 406 N GLY A 29 11.453 2.782 -6.239 1.00 0.00 N ATOM 407 CA GLY A 29 11.769 3.478 -5.003 1.00 0.00 C ATOM 408 C GLY A 29 13.232 3.927 -4.985 1.00 0.00 C ATOM 409 O GLY A 29 13.762 4.282 -3.933 1.00 0.00 O ATOM 0 H GLY A 29 10.652 3.157 -6.747 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.117 4.345 -4.893 1.00 0.00 H new ATOM 0 HA3 GLY A 29 11.575 2.824 -4.153 1.00 0.00 H new ATOM 413 N ALA A 30 13.841 3.897 -6.160 1.00 0.00 N ATOM 414 CA ALA A 30 15.232 4.297 -6.293 1.00 0.00 C ATOM 415 C ALA A 30 16.132 3.085 -6.045 1.00 0.00 C ATOM 416 O ALA A 30 17.335 3.233 -5.839 1.00 0.00 O ATOM 417 CB ALA A 30 15.525 5.449 -5.330 1.00 0.00 C ATOM 0 H ALA A 30 13.397 3.602 -7.030 1.00 0.00 H new ATOM 0 HA ALA A 30 15.434 4.656 -7.302 1.00 0.00 H new ATOM 0 HB1 ALA A 30 16.568 5.750 -5.429 1.00 0.00 H new ATOM 0 HB2 ALA A 30 14.879 6.295 -5.567 1.00 0.00 H new ATOM 0 HB3 ALA A 30 15.337 5.125 -4.307 1.00 0.00 H new ATOM 423 N ILE A 31 15.514 1.913 -6.073 1.00 0.00 N ATOM 424 CA ILE A 31 16.245 0.677 -5.854 1.00 0.00 C ATOM 425 C ILE A 31 17.659 0.818 -6.419 1.00 0.00 C ATOM 426 O ILE A 31 18.632 0.434 -5.772 1.00 0.00 O ATOM 427 CB ILE A 31 15.469 -0.512 -6.424 1.00 0.00 C ATOM 428 CG1 ILE A 31 14.343 -0.937 -5.481 1.00 0.00 C ATOM 429 CG2 ILE A 31 16.409 -1.674 -6.752 1.00 0.00 C ATOM 430 CD1 ILE A 31 13.074 -1.283 -6.262 1.00 0.00 C ATOM 0 H ILE A 31 14.516 1.794 -6.244 1.00 0.00 H new ATOM 0 HA ILE A 31 16.348 0.479 -4.787 1.00 0.00 H new ATOM 0 HB ILE A 31 15.005 -0.198 -7.359 1.00 0.00 H new ATOM 0 HG12 ILE A 31 14.661 -1.800 -4.896 1.00 0.00 H new ATOM 0 HG13 ILE A 31 14.132 -0.133 -4.775 1.00 0.00 H new ATOM 0 HG21 ILE A 31 15.832 -2.506 -7.155 1.00 0.00 H new ATOM 0 HG22 ILE A 31 17.144 -1.351 -7.489 1.00 0.00 H new ATOM 0 HG23 ILE A 31 16.922 -1.994 -5.845 1.00 0.00 H new ATOM 0 HD11 ILE A 31 12.289 -1.582 -5.567 1.00 0.00 H new ATOM 0 HD12 ILE A 31 12.745 -0.411 -6.827 1.00 0.00 H new ATOM 0 HD13 ILE A 31 13.282 -2.103 -6.949 1.00 0.00 H new ATOM 441 N ILE A 32 17.728 1.369 -7.623 1.00 0.00 N ATOM 442 CA ILE A 32 19.007 1.566 -8.283 1.00 0.00 C ATOM 443 C ILE A 32 20.042 2.027 -7.256 1.00 0.00 C ATOM 444 O ILE A 32 21.105 1.423 -7.125 1.00 0.00 O ATOM 445 CB ILE A 32 18.854 2.515 -9.474 1.00 0.00 C ATOM 446 CG1 ILE A 32 19.327 1.851 -10.768 1.00 0.00 C ATOM 447 CG2 ILE A 32 19.575 3.840 -9.212 1.00 0.00 C ATOM 448 CD1 ILE A 32 18.490 2.320 -11.961 1.00 0.00 C ATOM 0 H ILE A 32 16.919 1.685 -8.158 1.00 0.00 H new ATOM 0 HA ILE A 32 19.370 0.626 -8.699 1.00 0.00 H new ATOM 0 HB ILE A 32 17.795 2.742 -9.598 1.00 0.00 H new ATOM 0 HG12 ILE A 32 20.377 2.088 -10.940 1.00 0.00 H new ATOM 0 HG13 ILE A 32 19.256 0.768 -10.672 1.00 0.00 H new ATOM 0 HG21 ILE A 32 19.452 4.498 -10.073 1.00 0.00 H new ATOM 0 HG22 ILE A 32 19.151 4.316 -8.328 1.00 0.00 H new ATOM 0 HG23 ILE A 32 20.636 3.651 -9.049 1.00 0.00 H new ATOM 0 HD11 ILE A 32 18.846 1.833 -12.869 1.00 0.00 H new ATOM 0 HD12 ILE A 32 17.444 2.060 -11.796 1.00 0.00 H new ATOM 0 HD13 ILE A 32 18.583 3.401 -12.068 1.00 0.00 H new ATOM 459 N GLY A 33 19.694 3.095 -6.552 1.00 0.00 N ATOM 460 CA GLY A 33 20.579 3.644 -5.540 1.00 0.00 C ATOM 461 C GLY A 33 21.050 2.556 -4.573 1.00 0.00 C ATOM 462 O GLY A 33 22.224 2.508 -4.211 1.00 0.00 O ATOM 0 H GLY A 33 18.811 3.594 -6.663 1.00 0.00 H new ATOM 0 HA2 GLY A 33 21.441 4.108 -6.019 1.00 0.00 H new ATOM 0 HA3 GLY A 33 20.062 4.428 -4.987 1.00 0.00 H new ATOM 466 N LEU A 34 20.110 1.708 -4.183 1.00 0.00 N ATOM 467 CA LEU A 34 20.413 0.624 -3.265 1.00 0.00 C ATOM 468 C LEU A 34 21.561 -0.212 -3.835 1.00 0.00 C ATOM 469 O LEU A 34 22.220 -0.949 -3.101 1.00 0.00 O ATOM 470 CB LEU A 34 19.153 -0.188 -2.959 1.00 0.00 C ATOM 471 CG LEU A 34 18.640 -0.111 -1.520 1.00 0.00 C ATOM 472 CD1 LEU A 34 17.718 1.095 -1.331 1.00 0.00 C ATOM 473 CD2 LEU A 34 17.961 -1.421 -1.110 1.00 0.00 C ATOM 0 H LEU A 34 19.137 1.750 -4.487 1.00 0.00 H new ATOM 0 HA LEU A 34 20.749 1.018 -2.306 1.00 0.00 H new ATOM 0 HB2 LEU A 34 18.358 0.146 -3.626 1.00 0.00 H new ATOM 0 HB3 LEU A 34 19.351 -1.233 -3.198 1.00 0.00 H new ATOM 0 HG LEU A 34 19.495 0.030 -0.859 1.00 0.00 H new ATOM 0 HD11 LEU A 34 17.367 1.127 -0.300 1.00 0.00 H new ATOM 0 HD12 LEU A 34 18.265 2.010 -1.556 1.00 0.00 H new ATOM 0 HD13 LEU A 34 16.864 1.009 -2.002 1.00 0.00 H new ATOM 0 HD21 LEU A 34 17.605 -1.340 -0.083 1.00 0.00 H new ATOM 0 HD22 LEU A 34 17.117 -1.616 -1.772 1.00 0.00 H new ATOM 0 HD23 LEU A 34 18.677 -2.240 -1.183 1.00 0.00 H new ATOM 484 N MET A 35 21.767 -0.070 -5.135 1.00 0.00 N ATOM 485 CA MET A 35 22.824 -0.804 -5.810 1.00 0.00 C ATOM 486 C MET A 35 24.109 0.025 -5.879 1.00 0.00 C ATOM 487 O MET A 35 25.161 -0.486 -6.258 1.00 0.00 O ATOM 488 CB MET A 35 22.372 -1.164 -7.228 1.00 0.00 C ATOM 489 CG MET A 35 22.508 -2.666 -7.482 1.00 0.00 C ATOM 490 SD MET A 35 22.403 -3.000 -9.233 1.00 0.00 S ATOM 491 CE MET A 35 21.072 -1.898 -9.679 1.00 0.00 C ATOM 0 H MET A 35 21.220 0.543 -5.740 1.00 0.00 H new ATOM 0 HA MET A 35 23.029 -1.712 -5.243 1.00 0.00 H new ATOM 0 HB2 MET A 35 21.335 -0.860 -7.371 1.00 0.00 H new ATOM 0 HB3 MET A 35 22.969 -0.613 -7.955 1.00 0.00 H new ATOM 0 HG2 MET A 35 23.460 -3.025 -7.091 1.00 0.00 H new ATOM 0 HG3 MET A 35 21.723 -3.205 -6.953 1.00 0.00 H new ATOM 0 HE1 MET A 35 20.660 -2.196 -10.643 1.00 0.00 H new ATOM 0 HE2 MET A 35 20.291 -1.945 -8.920 1.00 0.00 H new ATOM 0 HE3 MET A 35 21.451 -0.878 -9.746 1.00 0.00 H new ATOM 499 N VAL A 36 23.979 1.290 -5.508 1.00 0.00 N ATOM 500 CA VAL A 36 25.116 2.194 -5.524 1.00 0.00 C ATOM 501 C VAL A 36 26.355 1.457 -5.010 1.00 0.00 C ATOM 502 O VAL A 36 27.480 1.789 -5.387 1.00 0.00 O ATOM 503 CB VAL A 36 24.795 3.454 -4.718 1.00 0.00 C ATOM 504 CG1 VAL A 36 26.063 4.257 -4.424 1.00 0.00 C ATOM 505 CG2 VAL A 36 23.756 4.315 -5.439 1.00 0.00 C ATOM 0 H VAL A 36 23.104 1.710 -5.195 1.00 0.00 H new ATOM 0 HA VAL A 36 25.329 2.520 -6.542 1.00 0.00 H new ATOM 0 HB VAL A 36 24.369 3.141 -3.764 1.00 0.00 H new ATOM 0 HG11 VAL A 36 25.805 5.147 -3.850 1.00 0.00 H new ATOM 0 HG12 VAL A 36 26.757 3.643 -3.850 1.00 0.00 H new ATOM 0 HG13 VAL A 36 26.532 4.554 -5.362 1.00 0.00 H new ATOM 0 HG21 VAL A 36 23.545 5.204 -4.845 1.00 0.00 H new ATOM 0 HG22 VAL A 36 24.143 4.613 -6.414 1.00 0.00 H new ATOM 0 HG23 VAL A 36 22.838 3.742 -5.573 1.00 0.00 H new ATOM 515 N GLY A 37 26.109 0.471 -4.162 1.00 0.00 N ATOM 516 CA GLY A 37 27.190 -0.316 -3.593 1.00 0.00 C ATOM 517 C GLY A 37 26.661 -1.306 -2.554 1.00 0.00 C ATOM 518 O GLY A 37 27.344 -1.614 -1.580 1.00 0.00 O ATOM 0 H GLY A 37 25.176 0.198 -3.854 1.00 0.00 H new ATOM 0 HA2 GLY A 37 27.707 -0.857 -4.386 1.00 0.00 H new ATOM 0 HA3 GLY A 37 27.922 0.346 -3.130 1.00 0.00 H new ATOM 522 N GLY A 38 25.447 -1.780 -2.800 1.00 0.00 N ATOM 523 CA GLY A 38 24.818 -2.730 -1.899 1.00 0.00 C ATOM 524 C GLY A 38 24.413 -4.005 -2.641 1.00 0.00 C ATOM 525 O GLY A 38 24.025 -4.994 -2.021 1.00 0.00 O ATOM 0 H GLY A 38 24.883 -1.523 -3.610 1.00 0.00 H new ATOM 0 HA2 GLY A 38 25.505 -2.979 -1.090 1.00 0.00 H new ATOM 0 HA3 GLY A 38 23.939 -2.276 -1.442 1.00 0.00 H new ATOM 529 N VAL A 39 24.520 -3.943 -3.962 1.00 0.00 N ATOM 530 CA VAL A 39 24.172 -5.080 -4.795 1.00 0.00 C ATOM 531 C VAL A 39 22.654 -5.272 -4.779 1.00 0.00 C ATOM 532 O VAL A 39 22.123 -6.113 -5.502 1.00 0.00 O ATOM 533 CB VAL A 39 24.936 -6.322 -4.334 1.00 0.00 C ATOM 534 CG1 VAL A 39 24.226 -7.601 -4.781 1.00 0.00 C ATOM 535 CG2 VAL A 39 26.381 -6.293 -4.835 1.00 0.00 C ATOM 0 H VAL A 39 24.843 -3.122 -4.474 1.00 0.00 H new ATOM 0 HA VAL A 39 24.467 -4.900 -5.829 1.00 0.00 H new ATOM 0 HB VAL A 39 24.959 -6.316 -3.244 1.00 0.00 H new ATOM 0 HG11 VAL A 39 24.791 -8.469 -4.440 1.00 0.00 H new ATOM 0 HG12 VAL A 39 23.224 -7.629 -4.353 1.00 0.00 H new ATOM 0 HG13 VAL A 39 24.157 -7.618 -5.869 1.00 0.00 H new ATOM 0 HG21 VAL A 39 26.903 -7.187 -4.494 1.00 0.00 H new ATOM 0 HG22 VAL A 39 26.388 -6.263 -5.925 1.00 0.00 H new ATOM 0 HG23 VAL A 39 26.884 -5.408 -4.444 1.00 0.00 H new ATOM 545 N VAL A 40 21.998 -4.478 -3.944 1.00 0.00 N ATOM 546 CA VAL A 40 20.552 -4.550 -3.825 1.00 0.00 C ATOM 547 C VAL A 40 20.154 -5.942 -3.330 1.00 0.00 C ATOM 548 O VAL A 40 19.849 -6.123 -2.153 1.00 0.00 O ATOM 549 CB VAL A 40 19.896 -4.178 -5.156 1.00 0.00 C ATOM 550 CG1 VAL A 40 18.579 -4.934 -5.348 1.00 0.00 C ATOM 551 CG2 VAL A 40 19.682 -2.667 -5.258 1.00 0.00 C ATOM 0 H VAL A 40 22.442 -3.782 -3.344 1.00 0.00 H new ATOM 0 HA VAL A 40 20.194 -3.829 -3.090 1.00 0.00 H new ATOM 0 HB VAL A 40 20.572 -4.475 -5.958 1.00 0.00 H new ATOM 0 HG11 VAL A 40 18.133 -4.652 -6.302 1.00 0.00 H new ATOM 0 HG12 VAL A 40 18.771 -6.007 -5.341 1.00 0.00 H new ATOM 0 HG13 VAL A 40 17.894 -4.683 -4.538 1.00 0.00 H new ATOM 0 HG21 VAL A 40 19.214 -2.429 -6.213 1.00 0.00 H new ATOM 0 HG22 VAL A 40 19.036 -2.335 -4.445 1.00 0.00 H new ATOM 0 HG23 VAL A 40 20.643 -2.158 -5.188 1.00 0.00 H new ATOM 561 N ILE A 41 20.172 -6.891 -4.256 1.00 0.00 N ATOM 562 CA ILE A 41 19.817 -8.262 -3.929 1.00 0.00 C ATOM 563 C ILE A 41 20.491 -8.659 -2.613 1.00 0.00 C ATOM 564 O ILE A 41 21.376 -7.956 -2.129 1.00 0.00 O ATOM 565 CB ILE A 41 20.150 -9.194 -5.096 1.00 0.00 C ATOM 566 CG1 ILE A 41 19.369 -8.800 -6.351 1.00 0.00 C ATOM 567 CG2 ILE A 41 19.918 -10.657 -4.712 1.00 0.00 C ATOM 568 CD1 ILE A 41 20.244 -8.921 -7.601 1.00 0.00 C ATOM 0 H ILE A 41 20.427 -6.737 -5.232 1.00 0.00 H new ATOM 0 HA ILE A 41 18.741 -8.351 -3.776 1.00 0.00 H new ATOM 0 HB ILE A 41 21.209 -9.086 -5.329 1.00 0.00 H new ATOM 0 HG12 ILE A 41 18.492 -9.439 -6.453 1.00 0.00 H new ATOM 0 HG13 ILE A 41 19.008 -7.776 -6.253 1.00 0.00 H new ATOM 0 HG21 ILE A 41 20.162 -11.299 -5.559 1.00 0.00 H new ATOM 0 HG22 ILE A 41 20.554 -10.916 -3.865 1.00 0.00 H new ATOM 0 HG23 ILE A 41 18.873 -10.800 -4.438 1.00 0.00 H new ATOM 0 HD11 ILE A 41 19.665 -8.635 -8.479 1.00 0.00 H new ATOM 0 HD12 ILE A 41 21.108 -8.263 -7.506 1.00 0.00 H new ATOM 0 HD13 ILE A 41 20.583 -9.951 -7.709 1.00 0.00 H new ATOM 579 N ALA A 42 20.045 -9.783 -2.073 1.00 0.00 N ATOM 580 CA ALA A 42 20.593 -10.282 -0.824 1.00 0.00 C ATOM 581 C ALA A 42 22.121 -10.304 -0.915 1.00 0.00 C ATOM 582 O ALA A 42 22.770 -11.149 -0.301 1.00 0.00 O ATOM 583 CB ALA A 42 20.007 -11.663 -0.524 1.00 0.00 C ATOM 0 H ALA A 42 19.310 -10.363 -2.478 1.00 0.00 H new ATOM 0 HA ALA A 42 20.321 -9.626 0.003 1.00 0.00 H new ATOM 0 HB1 ALA A 42 20.419 -12.037 0.413 1.00 0.00 H new ATOM 0 HB2 ALA A 42 18.923 -11.588 -0.440 1.00 0.00 H new ATOM 0 HB3 ALA A 42 20.261 -12.349 -1.332 1.00 0.00 H new TER 589 ALA A 42