USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 432 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 36 CYS SG : rot -99:sc= 0.124 USER MOD Set 1.2: A 82 TYR OH : rot 58:sc= 1.38 USER MOD Set 2.1: A 33 CYS SG : rot 180:sc= -0.58 USER MOD Set 2.2: A 35 HIS : no HD1:sc= -0.591 K(o=-1.2,f=0.77) USER MOD Single : A 25 SER OG : rot 41:sc= 0.134 USER MOD Single : A 27 HIS : no HD1:sc=-0.00533 X(o=-0.0053,f=0) USER MOD Single : A 31 MET CE :methyl 160:sc= -0.105 (180deg=-0.587) USER MOD Single : A 32 THR OG1 : rot -106:sc= -1.38 USER MOD Single : A 41 LYS NZ :NH3+ -135:sc= -0.331 (180deg=-2.14!) USER MOD Single : A 46 LYS NZ :NH3+ -115:sc= 0.287 (180deg=-0.000968) USER MOD Single : A 47 THR OG1 : rot 84:sc= 0.618 USER MOD Single : A 54 HIS : no HD1:sc=-0.00542 X(o=-0.0054,f=0) USER MOD Single : A 59 SER OG : rot 81:sc= 0.162 USER MOD Single : A 61 THR OG1 : rot 61:sc= 0.316 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HE2:sc= 0.108 K(o=0.11,f=-0.56) USER MOD Single : A 78 THR OG1 : rot 27:sc= 0.786 USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N GLY A 23 4.926 7.633 8.251 1.00 0.00 N ATOM 12 CA GLY A 23 4.363 6.431 7.631 1.00 0.00 C ATOM 13 C GLY A 23 5.304 5.853 6.586 1.00 0.00 C ATOM 14 O GLY A 23 6.267 6.514 6.182 1.00 0.00 O ATOM 0 HA2 GLY A 23 4.165 5.683 8.398 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.407 6.673 7.168 1.00 0.00 H new ATOM 18 N LEU A 24 5.039 4.613 6.155 1.00 0.00 N ATOM 19 CA LEU A 24 5.856 3.924 5.142 1.00 0.00 C ATOM 20 C LEU A 24 5.314 4.249 3.737 1.00 0.00 C ATOM 21 O LEU A 24 4.236 3.770 3.362 1.00 0.00 O ATOM 22 CB LEU A 24 5.813 2.399 5.396 1.00 0.00 C ATOM 23 CG LEU A 24 6.259 1.915 6.810 1.00 0.00 C ATOM 24 CD1 LEU A 24 5.854 0.442 7.043 1.00 0.00 C ATOM 25 CD2 LEU A 24 7.778 2.123 7.022 1.00 0.00 C ATOM 0 H LEU A 24 4.254 4.058 6.497 1.00 0.00 H new ATOM 0 HA LEU A 24 6.890 4.264 5.208 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.794 2.053 5.223 1.00 0.00 H new ATOM 0 HB3 LEU A 24 6.445 1.912 4.654 1.00 0.00 H new ATOM 0 HG LEU A 24 5.740 2.524 7.551 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.176 0.129 8.036 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.771 0.346 6.966 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.329 -0.189 6.292 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.057 1.776 8.017 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.331 1.558 6.272 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.017 3.182 6.927 1.00 0.00 H new ATOM 37 N SER A 25 6.056 5.065 2.974 1.00 0.00 N ATOM 38 CA SER A 25 5.642 5.498 1.632 1.00 0.00 C ATOM 39 C SER A 25 6.209 4.542 0.553 1.00 0.00 C ATOM 40 O SER A 25 7.427 4.496 0.333 1.00 0.00 O ATOM 41 CB SER A 25 6.101 6.960 1.398 1.00 0.00 C ATOM 42 OG SER A 25 7.484 7.133 1.678 1.00 0.00 O ATOM 0 H SER A 25 6.957 5.442 3.269 1.00 0.00 H new ATOM 0 HA SER A 25 4.555 5.462 1.556 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.902 7.242 0.364 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.516 7.629 2.029 1.00 0.00 H new ATOM 0 HG SER A 25 7.985 6.362 1.340 1.00 0.00 H new ATOM 48 N PHE A 26 5.317 3.774 -0.100 1.00 0.00 N ATOM 49 CA PHE A 26 5.679 2.815 -1.166 1.00 0.00 C ATOM 50 C PHE A 26 5.258 3.372 -2.527 1.00 0.00 C ATOM 51 O PHE A 26 4.093 3.713 -2.723 1.00 0.00 O ATOM 52 CB PHE A 26 4.995 1.440 -0.935 1.00 0.00 C ATOM 53 CG PHE A 26 5.497 0.699 0.309 1.00 0.00 C ATOM 54 CD1 PHE A 26 6.603 -0.158 0.237 1.00 0.00 C ATOM 55 CD2 PHE A 26 4.871 0.854 1.546 1.00 0.00 C ATOM 56 CE1 PHE A 26 7.066 -0.821 1.360 1.00 0.00 C ATOM 57 CE2 PHE A 26 5.337 0.191 2.665 1.00 0.00 C ATOM 58 CZ PHE A 26 6.427 -0.652 2.572 1.00 0.00 C ATOM 0 H PHE A 26 4.317 3.800 0.097 1.00 0.00 H new ATOM 0 HA PHE A 26 6.759 2.672 -1.143 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.919 1.591 -0.847 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.158 0.812 -1.811 1.00 0.00 H new ATOM 0 HD1 PHE A 26 7.102 -0.303 -0.710 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.010 1.501 1.630 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.926 -1.470 1.288 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.847 0.333 3.617 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.779 -1.179 3.447 1.00 0.00 H new ATOM 68 N HIS A 27 6.215 3.463 -3.454 1.00 0.00 N ATOM 69 CA HIS A 27 5.956 3.891 -4.839 1.00 0.00 C ATOM 70 C HIS A 27 5.484 2.674 -5.654 1.00 0.00 C ATOM 71 O HIS A 27 6.042 1.585 -5.516 1.00 0.00 O ATOM 72 CB HIS A 27 7.229 4.500 -5.477 1.00 0.00 C ATOM 73 CG HIS A 27 7.761 5.729 -4.779 1.00 0.00 C ATOM 74 ND1 HIS A 27 7.748 6.981 -5.349 1.00 0.00 N ATOM 75 CD2 HIS A 27 8.350 5.888 -3.565 1.00 0.00 C ATOM 76 CE1 HIS A 27 8.300 7.845 -4.527 1.00 0.00 C ATOM 77 NE2 HIS A 27 8.675 7.213 -3.439 1.00 0.00 N ATOM 0 H HIS A 27 7.194 3.243 -3.269 1.00 0.00 H new ATOM 0 HA HIS A 27 5.184 4.660 -4.838 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.011 3.740 -5.491 1.00 0.00 H new ATOM 0 HB3 HIS A 27 7.013 4.754 -6.515 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.529 5.113 -2.834 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.425 8.901 -4.715 1.00 0.00 H new ATOM 0 HE2 HIS A 27 9.133 7.638 -2.633 1.00 0.00 H new ATOM 86 N VAL A 28 4.452 2.874 -6.483 1.00 0.00 N ATOM 87 CA VAL A 28 3.820 1.815 -7.280 1.00 0.00 C ATOM 88 C VAL A 28 3.097 2.457 -8.492 1.00 0.00 C ATOM 89 O VAL A 28 1.979 2.981 -8.386 1.00 0.00 O ATOM 90 CB VAL A 28 2.858 0.914 -6.390 1.00 0.00 C ATOM 91 CG1 VAL A 28 1.850 1.757 -5.560 1.00 0.00 C ATOM 92 CG2 VAL A 28 2.136 -0.177 -7.233 1.00 0.00 C ATOM 0 H VAL A 28 4.026 3.790 -6.621 1.00 0.00 H new ATOM 0 HA VAL A 28 4.583 1.137 -7.662 1.00 0.00 H new ATOM 0 HB VAL A 28 3.499 0.399 -5.674 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.218 1.092 -4.971 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.396 2.424 -4.893 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.228 2.347 -6.233 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.490 -0.769 -6.585 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.535 0.300 -8.007 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.877 -0.827 -7.698 1.00 0.00 H new ATOM 102 N GLU A 29 3.798 2.450 -9.641 1.00 0.00 N ATOM 103 CA GLU A 29 3.333 3.080 -10.896 1.00 0.00 C ATOM 104 C GLU A 29 2.143 2.312 -11.504 1.00 0.00 C ATOM 105 O GLU A 29 1.268 2.909 -12.143 1.00 0.00 O ATOM 106 CB GLU A 29 4.521 3.160 -11.904 1.00 0.00 C ATOM 107 CG GLU A 29 4.190 3.778 -13.285 1.00 0.00 C ATOM 108 CD GLU A 29 3.580 5.191 -13.204 1.00 0.00 C ATOM 109 OE1 GLU A 29 4.245 6.106 -12.668 1.00 0.00 O ATOM 110 OE2 GLU A 29 2.434 5.398 -13.668 1.00 0.00 O ATOM 0 H GLU A 29 4.711 2.004 -9.728 1.00 0.00 H new ATOM 0 HA GLU A 29 2.982 4.088 -10.674 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.321 3.743 -11.448 1.00 0.00 H new ATOM 0 HB3 GLU A 29 4.909 2.153 -12.061 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.101 3.819 -13.882 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.495 3.122 -13.809 1.00 0.00 H new ATOM 117 N ASP A 30 2.096 0.994 -11.253 1.00 0.00 N ATOM 118 CA ASP A 30 1.039 0.106 -11.785 1.00 0.00 C ATOM 119 C ASP A 30 -0.299 0.299 -11.052 1.00 0.00 C ATOM 120 O ASP A 30 -1.329 -0.223 -11.498 1.00 0.00 O ATOM 121 CB ASP A 30 1.487 -1.378 -11.715 1.00 0.00 C ATOM 122 CG ASP A 30 2.656 -1.701 -12.666 1.00 0.00 C ATOM 123 OD1 ASP A 30 2.431 -1.778 -13.892 1.00 0.00 O ATOM 124 OD2 ASP A 30 3.805 -1.873 -12.201 1.00 0.00 O ATOM 0 H ASP A 30 2.786 0.511 -10.678 1.00 0.00 H new ATOM 0 HA ASP A 30 0.881 0.379 -12.828 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.782 -1.615 -10.693 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.640 -2.019 -11.959 1.00 0.00 H new ATOM 129 N MET A 31 -0.286 1.056 -9.938 1.00 0.00 N ATOM 130 CA MET A 31 -1.503 1.370 -9.179 1.00 0.00 C ATOM 131 C MET A 31 -2.370 2.385 -9.944 1.00 0.00 C ATOM 132 O MET A 31 -1.964 3.538 -10.157 1.00 0.00 O ATOM 133 CB MET A 31 -1.172 1.925 -7.775 1.00 0.00 C ATOM 134 CG MET A 31 -2.406 2.199 -6.895 1.00 0.00 C ATOM 135 SD MET A 31 -1.985 2.963 -5.321 1.00 0.00 S ATOM 136 CE MET A 31 -1.305 4.534 -5.846 1.00 0.00 C ATOM 0 H MET A 31 0.563 1.462 -9.545 1.00 0.00 H new ATOM 0 HA MET A 31 -2.057 0.439 -9.057 1.00 0.00 H new ATOM 0 HB2 MET A 31 -0.523 1.216 -7.260 1.00 0.00 H new ATOM 0 HB3 MET A 31 -0.607 2.851 -7.887 1.00 0.00 H new ATOM 0 HG2 MET A 31 -3.095 2.848 -7.436 1.00 0.00 H new ATOM 0 HG3 MET A 31 -2.930 1.261 -6.710 1.00 0.00 H new ATOM 0 HE1 MET A 31 -1.333 5.239 -5.015 1.00 0.00 H new ATOM 0 HE2 MET A 31 -0.273 4.394 -6.169 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.894 4.927 -6.675 1.00 0.00 H new ATOM 146 N THR A 32 -3.536 1.920 -10.382 1.00 0.00 N ATOM 147 CA THR A 32 -4.607 2.766 -10.920 1.00 0.00 C ATOM 148 C THR A 32 -5.360 3.465 -9.761 1.00 0.00 C ATOM 149 O THR A 32 -5.159 3.113 -8.591 1.00 0.00 O ATOM 150 CB THR A 32 -5.596 1.918 -11.780 1.00 0.00 C ATOM 151 OG1 THR A 32 -6.129 0.843 -10.991 1.00 0.00 O ATOM 152 CG2 THR A 32 -4.917 1.343 -13.040 1.00 0.00 C ATOM 0 H THR A 32 -3.772 0.928 -10.375 1.00 0.00 H new ATOM 0 HA THR A 32 -4.163 3.527 -11.562 1.00 0.00 H new ATOM 0 HB THR A 32 -6.400 2.579 -12.104 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.718 -0.002 -11.269 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.641 0.760 -13.609 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.543 2.160 -13.657 1.00 0.00 H new ATOM 0 HG23 THR A 32 -4.086 0.702 -12.745 1.00 0.00 H new ATOM 160 N CYS A 33 -6.180 4.488 -10.095 1.00 0.00 N ATOM 161 CA CYS A 33 -7.049 5.213 -9.125 1.00 0.00 C ATOM 162 C CYS A 33 -8.029 4.263 -8.370 1.00 0.00 C ATOM 163 O CYS A 33 -7.941 3.038 -8.497 1.00 0.00 O ATOM 164 CB CYS A 33 -7.837 6.295 -9.894 1.00 0.00 C ATOM 165 SG CYS A 33 -8.904 5.630 -11.188 1.00 0.00 S ATOM 0 H CYS A 33 -6.262 4.839 -11.049 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.413 5.665 -8.364 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -8.445 6.860 -9.188 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -7.133 6.997 -10.341 1.00 0.00 H new ATOM 0 HG CYS A 33 -9.528 6.605 -11.779 1.00 0.00 H new ATOM 171 N GLY A 34 -9.004 4.845 -7.627 1.00 0.00 N ATOM 172 CA GLY A 34 -9.927 4.085 -6.754 1.00 0.00 C ATOM 173 C GLY A 34 -10.829 3.062 -7.460 1.00 0.00 C ATOM 174 O GLY A 34 -11.693 2.455 -6.820 1.00 0.00 O ATOM 0 H GLY A 34 -9.170 5.851 -7.618 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -9.336 3.562 -6.002 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.562 4.795 -6.224 1.00 0.00 H new ATOM 178 N HIS A 35 -10.652 2.898 -8.782 1.00 0.00 N ATOM 179 CA HIS A 35 -11.209 1.771 -9.548 1.00 0.00 C ATOM 180 C HIS A 35 -10.615 0.431 -9.064 1.00 0.00 C ATOM 181 O HIS A 35 -11.351 -0.542 -8.860 1.00 0.00 O ATOM 182 CB HIS A 35 -10.917 1.955 -11.062 1.00 0.00 C ATOM 183 CG HIS A 35 -11.681 3.076 -11.735 1.00 0.00 C ATOM 184 ND1 HIS A 35 -12.271 2.943 -12.974 1.00 0.00 N ATOM 185 CD2 HIS A 35 -11.928 4.353 -11.348 1.00 0.00 C ATOM 186 CE1 HIS A 35 -12.837 4.082 -13.314 1.00 0.00 C ATOM 187 NE2 HIS A 35 -12.647 4.951 -12.345 1.00 0.00 N ATOM 0 H HIS A 35 -10.114 3.549 -9.353 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.287 1.753 -9.388 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.850 2.136 -11.190 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -11.146 1.021 -11.576 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -11.614 4.812 -10.422 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -13.369 4.271 -14.235 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -12.982 5.914 -12.339 1.00 0.00 H new ATOM 196 N CYS A 36 -9.283 0.398 -8.861 1.00 0.00 N ATOM 197 CA CYS A 36 -8.551 -0.835 -8.478 1.00 0.00 C ATOM 198 C CYS A 36 -7.426 -0.547 -7.448 1.00 0.00 C ATOM 199 O CYS A 36 -6.625 -1.438 -7.135 1.00 0.00 O ATOM 200 CB CYS A 36 -7.993 -1.500 -9.761 1.00 0.00 C ATOM 201 SG CYS A 36 -7.241 -3.119 -9.525 1.00 0.00 S ATOM 0 H CYS A 36 -8.684 1.218 -8.956 1.00 0.00 H new ATOM 0 HA CYS A 36 -9.241 -1.520 -7.985 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -8.804 -1.596 -10.483 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -7.251 -0.834 -10.202 1.00 0.00 H new ATOM 0 HG CYS A 36 -5.948 -2.993 -9.467 1.00 0.00 H new ATOM 207 N ALA A 37 -7.385 0.689 -6.896 1.00 0.00 N ATOM 208 CA ALA A 37 -6.455 1.049 -5.793 1.00 0.00 C ATOM 209 C ALA A 37 -6.842 0.323 -4.496 1.00 0.00 C ATOM 210 O ALA A 37 -5.980 -0.006 -3.676 1.00 0.00 O ATOM 211 CB ALA A 37 -6.425 2.568 -5.570 1.00 0.00 C ATOM 0 H ALA A 37 -7.986 1.457 -7.196 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.454 0.729 -6.082 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.737 2.803 -4.758 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.092 3.063 -6.482 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -7.424 2.918 -5.311 1.00 0.00 H new ATOM 217 N GLY A 38 -8.161 0.075 -4.353 1.00 0.00 N ATOM 218 CA GLY A 38 -8.739 -0.662 -3.228 1.00 0.00 C ATOM 219 C GLY A 38 -8.215 -2.089 -3.077 1.00 0.00 C ATOM 220 O GLY A 38 -8.347 -2.682 -2.006 1.00 0.00 O ATOM 0 H GLY A 38 -8.857 0.389 -5.029 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.538 -0.114 -2.308 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.822 -0.696 -3.348 1.00 0.00 H new ATOM 224 N VAL A 39 -7.659 -2.656 -4.166 1.00 0.00 N ATOM 225 CA VAL A 39 -7.001 -3.979 -4.134 1.00 0.00 C ATOM 226 C VAL A 39 -5.736 -3.923 -3.247 1.00 0.00 C ATOM 227 O VAL A 39 -5.513 -4.815 -2.425 1.00 0.00 O ATOM 228 CB VAL A 39 -6.640 -4.487 -5.582 1.00 0.00 C ATOM 229 CG1 VAL A 39 -5.964 -5.881 -5.553 1.00 0.00 C ATOM 230 CG2 VAL A 39 -7.897 -4.500 -6.485 1.00 0.00 C ATOM 0 H VAL A 39 -7.653 -2.215 -5.086 1.00 0.00 H new ATOM 0 HA VAL A 39 -7.705 -4.692 -3.705 1.00 0.00 H new ATOM 0 HB VAL A 39 -5.918 -3.788 -6.004 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.732 -6.194 -6.571 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.044 -5.827 -4.971 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -6.640 -6.604 -5.097 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.627 -4.854 -7.480 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.647 -5.164 -6.055 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.304 -3.491 -6.557 1.00 0.00 H new ATOM 240 N ILE A 40 -4.933 -2.850 -3.415 1.00 0.00 N ATOM 241 CA ILE A 40 -3.737 -2.591 -2.581 1.00 0.00 C ATOM 242 C ILE A 40 -4.145 -2.214 -1.153 1.00 0.00 C ATOM 243 O ILE A 40 -3.688 -2.832 -0.184 1.00 0.00 O ATOM 244 CB ILE A 40 -2.847 -1.436 -3.184 1.00 0.00 C ATOM 245 CG1 ILE A 40 -2.175 -1.892 -4.513 1.00 0.00 C ATOM 246 CG2 ILE A 40 -1.794 -0.935 -2.160 1.00 0.00 C ATOM 247 CD1 ILE A 40 -1.243 -0.869 -5.145 1.00 0.00 C ATOM 0 H ILE A 40 -5.094 -2.141 -4.130 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.153 -3.511 -2.566 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.502 -0.594 -3.410 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -1.612 -2.806 -4.323 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -2.956 -2.142 -5.231 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -1.199 -0.140 -2.609 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -2.301 -0.552 -1.274 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -1.141 -1.760 -1.876 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.824 -1.278 -6.065 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.801 0.039 -5.373 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.436 -0.635 -4.451 1.00 0.00 H new ATOM 259 N LYS A 41 -5.007 -1.182 -1.063 1.00 0.00 N ATOM 260 CA LYS A 41 -5.440 -0.588 0.207 1.00 0.00 C ATOM 261 C LYS A 41 -6.063 -1.657 1.107 1.00 0.00 C ATOM 262 O LYS A 41 -5.620 -1.859 2.239 1.00 0.00 O ATOM 263 CB LYS A 41 -6.447 0.563 -0.065 1.00 0.00 C ATOM 264 CG LYS A 41 -5.855 1.768 -0.830 1.00 0.00 C ATOM 265 CD LYS A 41 -6.893 2.881 -1.165 1.00 0.00 C ATOM 266 CE LYS A 41 -7.431 3.648 0.068 1.00 0.00 C ATOM 267 NZ LYS A 41 -8.442 2.886 0.850 1.00 0.00 N ATOM 0 H LYS A 41 -5.423 -0.737 -1.881 1.00 0.00 H new ATOM 0 HA LYS A 41 -4.573 -0.175 0.723 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -7.288 0.166 -0.634 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -6.844 0.914 0.888 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -5.051 2.203 -0.236 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -5.408 1.412 -1.758 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -6.434 3.595 -1.849 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -7.734 2.430 -1.692 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.595 3.902 0.720 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.873 4.587 -0.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -9.240 3.509 1.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -8.785 2.083 0.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.008 2.532 1.726 1.00 0.00 H new ATOM 281 N GLY A 42 -7.028 -2.381 0.518 1.00 0.00 N ATOM 282 CA GLY A 42 -7.743 -3.466 1.178 1.00 0.00 C ATOM 283 C GLY A 42 -6.829 -4.612 1.591 1.00 0.00 C ATOM 284 O GLY A 42 -6.980 -5.144 2.688 1.00 0.00 O ATOM 0 H GLY A 42 -7.332 -2.221 -0.443 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.250 -3.076 2.060 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.515 -3.846 0.509 1.00 0.00 H new ATOM 288 N ALA A 43 -5.850 -4.967 0.721 1.00 0.00 N ATOM 289 CA ALA A 43 -4.882 -6.050 1.005 1.00 0.00 C ATOM 290 C ALA A 43 -4.126 -5.783 2.315 1.00 0.00 C ATOM 291 O ALA A 43 -4.122 -6.624 3.226 1.00 0.00 O ATOM 292 CB ALA A 43 -3.887 -6.217 -0.161 1.00 0.00 C ATOM 0 H ALA A 43 -5.712 -4.516 -0.184 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.444 -6.977 1.116 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -3.186 -7.019 0.071 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.432 -6.464 -1.072 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.339 -5.286 -0.308 1.00 0.00 H new ATOM 298 N ILE A 44 -3.524 -4.583 2.399 1.00 0.00 N ATOM 299 CA ILE A 44 -2.737 -4.146 3.564 1.00 0.00 C ATOM 300 C ILE A 44 -3.596 -4.073 4.848 1.00 0.00 C ATOM 301 O ILE A 44 -3.134 -4.477 5.919 1.00 0.00 O ATOM 302 CB ILE A 44 -2.039 -2.769 3.273 1.00 0.00 C ATOM 303 CG1 ILE A 44 -1.135 -2.872 1.993 1.00 0.00 C ATOM 304 CG2 ILE A 44 -1.225 -2.283 4.504 1.00 0.00 C ATOM 305 CD1 ILE A 44 -0.486 -1.571 1.543 1.00 0.00 C ATOM 0 H ILE A 44 -3.571 -3.886 1.656 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.965 -4.895 3.739 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.813 -2.026 3.081 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.349 -3.603 2.182 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.740 -3.259 1.173 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.753 -1.328 4.274 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.893 -2.162 5.357 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.457 -3.018 4.746 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.116 -1.753 0.652 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.260 -0.838 1.314 1.00 0.00 H new ATOM 0 HD13 ILE A 44 0.152 -1.188 2.340 1.00 0.00 H new ATOM 317 N GLU A 45 -4.846 -3.587 4.718 1.00 0.00 N ATOM 318 CA GLU A 45 -5.792 -3.463 5.856 1.00 0.00 C ATOM 319 C GLU A 45 -6.127 -4.835 6.485 1.00 0.00 C ATOM 320 O GLU A 45 -6.063 -5.010 7.707 1.00 0.00 O ATOM 321 CB GLU A 45 -7.126 -2.807 5.404 1.00 0.00 C ATOM 322 CG GLU A 45 -7.041 -1.339 4.948 1.00 0.00 C ATOM 323 CD GLU A 45 -8.384 -0.800 4.415 1.00 0.00 C ATOM 324 OE1 GLU A 45 -9.102 -1.546 3.706 1.00 0.00 O ATOM 325 OE2 GLU A 45 -8.725 0.371 4.683 1.00 0.00 O ATOM 0 H GLU A 45 -5.231 -3.270 3.829 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.293 -2.838 6.597 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.538 -3.397 4.585 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.835 -2.869 6.229 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -6.713 -0.722 5.785 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -6.284 -1.248 4.169 1.00 0.00 H new ATOM 332 N LYS A 46 -6.509 -5.788 5.625 1.00 0.00 N ATOM 333 CA LYS A 46 -7.041 -7.101 6.050 1.00 0.00 C ATOM 334 C LYS A 46 -5.930 -8.003 6.617 1.00 0.00 C ATOM 335 O LYS A 46 -6.201 -8.850 7.471 1.00 0.00 O ATOM 336 CB LYS A 46 -7.817 -7.797 4.880 1.00 0.00 C ATOM 337 CG LYS A 46 -9.291 -7.315 4.681 1.00 0.00 C ATOM 338 CD LYS A 46 -9.417 -5.793 4.444 1.00 0.00 C ATOM 339 CE LYS A 46 -10.859 -5.311 4.256 1.00 0.00 C ATOM 340 NZ LYS A 46 -10.911 -3.839 4.023 1.00 0.00 N ATOM 0 H LYS A 46 -6.460 -5.676 4.612 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.752 -6.928 6.858 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.269 -7.632 3.952 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.824 -8.872 5.059 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.726 -7.844 3.833 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -9.875 -7.587 5.560 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -8.975 -5.266 5.290 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -8.836 -5.523 3.562 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -11.312 -5.831 3.412 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -11.447 -5.563 5.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -11.404 -3.379 4.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.943 -3.464 3.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -11.421 -3.645 3.138 1.00 0.00 H new ATOM 354 N THR A 47 -4.689 -7.802 6.154 1.00 0.00 N ATOM 355 CA THR A 47 -3.523 -8.554 6.645 1.00 0.00 C ATOM 356 C THR A 47 -2.951 -7.887 7.920 1.00 0.00 C ATOM 357 O THR A 47 -2.600 -8.572 8.884 1.00 0.00 O ATOM 358 CB THR A 47 -2.433 -8.653 5.527 1.00 0.00 C ATOM 359 OG1 THR A 47 -3.037 -9.123 4.309 1.00 0.00 O ATOM 360 CG2 THR A 47 -1.277 -9.602 5.902 1.00 0.00 C ATOM 0 H THR A 47 -4.464 -7.117 5.432 1.00 0.00 H new ATOM 0 HA THR A 47 -3.838 -9.565 6.904 1.00 0.00 H new ATOM 0 HB THR A 47 -2.016 -7.654 5.401 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.435 -8.367 3.829 1.00 0.00 H new ATOM 0 HG21 THR A 47 -0.552 -9.631 5.089 1.00 0.00 H new ATOM 0 HG22 THR A 47 -0.791 -9.243 6.809 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.670 -10.604 6.073 1.00 0.00 H new ATOM 368 N VAL A 48 -2.898 -6.543 7.919 1.00 0.00 N ATOM 369 CA VAL A 48 -2.358 -5.730 9.036 1.00 0.00 C ATOM 370 C VAL A 48 -3.404 -4.664 9.465 1.00 0.00 C ATOM 371 O VAL A 48 -3.608 -3.666 8.753 1.00 0.00 O ATOM 372 CB VAL A 48 -0.991 -5.033 8.643 1.00 0.00 C ATOM 373 CG1 VAL A 48 -0.529 -4.010 9.708 1.00 0.00 C ATOM 374 CG2 VAL A 48 0.118 -6.083 8.396 1.00 0.00 C ATOM 0 H VAL A 48 -3.231 -5.980 7.137 1.00 0.00 H new ATOM 0 HA VAL A 48 -2.157 -6.398 9.874 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.173 -4.487 7.717 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.412 -3.558 9.395 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.285 -3.233 9.818 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.388 -4.517 10.662 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.045 -5.577 8.128 1.00 0.00 H new ATOM 0 HG22 VAL A 48 0.273 -6.668 9.302 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.182 -6.745 7.584 1.00 0.00 H new ATOM 384 N PRO A 49 -4.121 -4.883 10.617 1.00 0.00 N ATOM 385 CA PRO A 49 -5.015 -3.863 11.211 1.00 0.00 C ATOM 386 C PRO A 49 -4.220 -2.644 11.741 1.00 0.00 C ATOM 387 O PRO A 49 -3.164 -2.812 12.371 1.00 0.00 O ATOM 388 CB PRO A 49 -5.734 -4.621 12.373 1.00 0.00 C ATOM 389 CG PRO A 49 -5.497 -6.080 12.090 1.00 0.00 C ATOM 390 CD PRO A 49 -4.150 -6.144 11.406 1.00 0.00 C ATOM 0 HA PRO A 49 -5.714 -3.451 10.483 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -5.326 -4.335 13.343 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.799 -4.391 12.395 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -5.498 -6.664 13.011 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -6.281 -6.489 11.452 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -3.333 -6.190 12.126 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -4.062 -7.023 10.767 1.00 0.00 H new ATOM 398 N GLY A 50 -4.728 -1.427 11.468 1.00 0.00 N ATOM 399 CA GLY A 50 -4.133 -0.185 11.980 1.00 0.00 C ATOM 400 C GLY A 50 -3.171 0.486 11.009 1.00 0.00 C ATOM 401 O GLY A 50 -2.662 1.580 11.302 1.00 0.00 O ATOM 0 H GLY A 50 -5.556 -1.281 10.891 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.932 0.514 12.226 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.604 -0.403 12.908 1.00 0.00 H new ATOM 405 N ALA A 51 -2.901 -0.168 9.859 1.00 0.00 N ATOM 406 CA ALA A 51 -2.095 0.431 8.786 1.00 0.00 C ATOM 407 C ALA A 51 -2.974 1.431 8.014 1.00 0.00 C ATOM 408 O ALA A 51 -3.881 1.029 7.271 1.00 0.00 O ATOM 409 CB ALA A 51 -1.534 -0.659 7.855 1.00 0.00 C ATOM 0 H ALA A 51 -3.232 -1.111 9.655 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.241 0.958 9.212 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -0.940 -0.195 7.068 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.906 -1.340 8.429 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -2.358 -1.215 7.408 1.00 0.00 H new ATOM 415 N ALA A 52 -2.716 2.733 8.227 1.00 0.00 N ATOM 416 CA ALA A 52 -3.503 3.811 7.617 1.00 0.00 C ATOM 417 C ALA A 52 -3.090 3.975 6.151 1.00 0.00 C ATOM 418 O ALA A 52 -2.085 4.614 5.857 1.00 0.00 O ATOM 419 CB ALA A 52 -3.315 5.121 8.408 1.00 0.00 C ATOM 0 H ALA A 52 -1.959 3.063 8.825 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.563 3.557 7.649 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -3.904 5.913 7.945 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.646 4.976 9.436 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.262 5.402 8.402 1.00 0.00 H new ATOM 425 N VAL A 53 -3.889 3.401 5.245 1.00 0.00 N ATOM 426 CA VAL A 53 -3.543 3.297 3.818 1.00 0.00 C ATOM 427 C VAL A 53 -3.943 4.583 3.059 1.00 0.00 C ATOM 428 O VAL A 53 -5.083 5.055 3.166 1.00 0.00 O ATOM 429 CB VAL A 53 -4.227 2.023 3.168 1.00 0.00 C ATOM 430 CG1 VAL A 53 -3.653 0.711 3.765 1.00 0.00 C ATOM 431 CG2 VAL A 53 -5.774 2.051 3.321 1.00 0.00 C ATOM 0 H VAL A 53 -4.795 2.994 5.478 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.462 3.181 3.738 1.00 0.00 H new ATOM 0 HB VAL A 53 -3.996 2.052 2.103 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.142 -0.145 3.299 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -2.581 0.664 3.576 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -3.833 0.691 4.840 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -6.201 1.160 2.862 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.035 2.074 4.379 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.172 2.939 2.830 1.00 0.00 H new ATOM 441 N HIS A 54 -2.985 5.172 2.322 1.00 0.00 N ATOM 442 CA HIS A 54 -3.239 6.347 1.485 1.00 0.00 C ATOM 443 C HIS A 54 -2.638 6.077 0.109 1.00 0.00 C ATOM 444 O HIS A 54 -1.444 6.271 -0.087 1.00 0.00 O ATOM 445 CB HIS A 54 -2.615 7.621 2.138 1.00 0.00 C ATOM 446 CG HIS A 54 -2.811 8.905 1.351 1.00 0.00 C ATOM 447 ND1 HIS A 54 -3.782 9.836 1.654 1.00 0.00 N ATOM 448 CD2 HIS A 54 -2.148 9.410 0.272 1.00 0.00 C ATOM 449 CE1 HIS A 54 -3.711 10.839 0.805 1.00 0.00 C ATOM 450 NE2 HIS A 54 -2.726 10.606 -0.044 1.00 0.00 N ATOM 0 H HIS A 54 -2.019 4.845 2.293 1.00 0.00 H new ATOM 0 HA HIS A 54 -4.310 6.528 1.388 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -3.046 7.751 3.130 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -1.546 7.455 2.274 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -1.317 8.948 -0.240 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -4.352 11.708 0.803 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -2.444 11.218 -0.809 1.00 0.00 H new ATOM 459 N ALA A 55 -3.471 5.626 -0.835 1.00 0.00 N ATOM 460 CA ALA A 55 -3.048 5.405 -2.221 1.00 0.00 C ATOM 461 C ALA A 55 -3.363 6.668 -3.021 1.00 0.00 C ATOM 462 O ALA A 55 -4.542 7.016 -3.185 1.00 0.00 O ATOM 463 CB ALA A 55 -3.781 4.190 -2.806 1.00 0.00 C ATOM 0 H ALA A 55 -4.451 5.405 -0.661 1.00 0.00 H new ATOM 0 HA ALA A 55 -1.978 5.201 -2.266 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.461 4.033 -3.836 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -3.548 3.305 -2.215 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -4.856 4.368 -2.784 1.00 0.00 H new ATOM 469 N ASP A 56 -2.318 7.364 -3.496 1.00 0.00 N ATOM 470 CA ASP A 56 -2.479 8.624 -4.231 1.00 0.00 C ATOM 471 C ASP A 56 -2.360 8.304 -5.726 1.00 0.00 C ATOM 472 O ASP A 56 -1.290 7.868 -6.154 1.00 0.00 O ATOM 473 CB ASP A 56 -1.411 9.665 -3.797 1.00 0.00 C ATOM 474 CG ASP A 56 -1.794 11.108 -4.209 1.00 0.00 C ATOM 475 OD1 ASP A 56 -1.670 11.459 -5.407 1.00 0.00 O ATOM 476 OD2 ASP A 56 -2.224 11.891 -3.331 1.00 0.00 O ATOM 0 H ASP A 56 -1.348 7.071 -3.382 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.452 9.065 -4.015 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -1.282 9.621 -2.716 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.451 9.405 -4.243 1.00 0.00 H new ATOM 481 N PRO A 57 -3.452 8.485 -6.539 1.00 0.00 N ATOM 482 CA PRO A 57 -3.456 8.126 -7.982 1.00 0.00 C ATOM 483 C PRO A 57 -2.397 8.898 -8.793 1.00 0.00 C ATOM 484 O PRO A 57 -1.729 8.324 -9.659 1.00 0.00 O ATOM 485 CB PRO A 57 -4.901 8.484 -8.448 1.00 0.00 C ATOM 486 CG PRO A 57 -5.708 8.511 -7.184 1.00 0.00 C ATOM 487 CD PRO A 57 -4.769 9.042 -6.129 1.00 0.00 C ATOM 0 HA PRO A 57 -3.201 7.078 -8.139 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -4.927 9.448 -8.956 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -5.287 7.744 -9.149 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.584 9.150 -7.289 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.069 7.516 -6.925 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -4.758 10.132 -6.111 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.054 8.709 -5.131 1.00 0.00 H new ATOM 495 N ALA A 58 -2.247 10.194 -8.474 1.00 0.00 N ATOM 496 CA ALA A 58 -1.338 11.107 -9.182 1.00 0.00 C ATOM 497 C ALA A 58 0.131 10.833 -8.810 1.00 0.00 C ATOM 498 O ALA A 58 0.985 10.705 -9.692 1.00 0.00 O ATOM 499 CB ALA A 58 -1.715 12.563 -8.873 1.00 0.00 C ATOM 0 H ALA A 58 -2.757 10.640 -7.712 1.00 0.00 H new ATOM 0 HA ALA A 58 -1.442 10.934 -10.253 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -1.037 13.234 -9.401 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -2.738 12.751 -9.198 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.637 12.739 -7.800 1.00 0.00 H new ATOM 505 N SER A 59 0.397 10.714 -7.497 1.00 0.00 N ATOM 506 CA SER A 59 1.760 10.533 -6.947 1.00 0.00 C ATOM 507 C SER A 59 2.214 9.060 -7.036 1.00 0.00 C ATOM 508 O SER A 59 3.408 8.774 -6.886 1.00 0.00 O ATOM 509 CB SER A 59 1.803 11.018 -5.477 1.00 0.00 C ATOM 510 OG SER A 59 1.308 12.344 -5.366 1.00 0.00 O ATOM 0 H SER A 59 -0.329 10.740 -6.781 1.00 0.00 H new ATOM 0 HA SER A 59 2.449 11.130 -7.545 1.00 0.00 H new ATOM 0 HB2 SER A 59 1.209 10.351 -4.852 1.00 0.00 H new ATOM 0 HB3 SER A 59 2.827 10.976 -5.106 1.00 0.00 H new ATOM 0 HG SER A 59 0.328 12.328 -5.359 1.00 0.00 H new ATOM 516 N ARG A 60 1.241 8.141 -7.268 1.00 0.00 N ATOM 517 CA ARG A 60 1.472 6.677 -7.386 1.00 0.00 C ATOM 518 C ARG A 60 2.021 6.084 -6.066 1.00 0.00 C ATOM 519 O ARG A 60 2.710 5.069 -6.081 1.00 0.00 O ATOM 520 CB ARG A 60 2.423 6.343 -8.584 1.00 0.00 C ATOM 521 CG ARG A 60 1.919 6.761 -9.985 1.00 0.00 C ATOM 522 CD ARG A 60 0.629 6.037 -10.414 1.00 0.00 C ATOM 523 NE ARG A 60 0.299 6.321 -11.826 1.00 0.00 N ATOM 524 CZ ARG A 60 -0.924 6.271 -12.370 1.00 0.00 C ATOM 525 NH1 ARG A 60 -1.986 5.959 -11.642 1.00 0.00 N ATOM 526 NH2 ARG A 60 -1.077 6.518 -13.665 1.00 0.00 N ATOM 0 H ARG A 60 0.261 8.400 -7.380 1.00 0.00 H new ATOM 0 HA ARG A 60 0.506 6.212 -7.586 1.00 0.00 H new ATOM 0 HB2 ARG A 60 3.383 6.827 -8.406 1.00 0.00 H new ATOM 0 HB3 ARG A 60 2.604 5.268 -8.590 1.00 0.00 H new ATOM 0 HG2 ARG A 60 1.743 7.837 -9.993 1.00 0.00 H new ATOM 0 HG3 ARG A 60 2.700 6.560 -10.718 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.749 4.963 -10.275 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -0.196 6.351 -9.775 1.00 0.00 H new ATOM 0 HE ARG A 60 1.071 6.578 -12.441 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -1.881 5.752 -10.649 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -2.909 5.926 -12.075 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -0.266 6.744 -14.240 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -2.006 6.481 -14.085 1.00 0.00 H new ATOM 540 N THR A 61 1.666 6.686 -4.911 1.00 0.00 N ATOM 541 CA THR A 61 2.300 6.345 -3.619 1.00 0.00 C ATOM 542 C THR A 61 1.256 5.886 -2.578 1.00 0.00 C ATOM 543 O THR A 61 0.304 6.617 -2.279 1.00 0.00 O ATOM 544 CB THR A 61 3.111 7.566 -3.068 1.00 0.00 C ATOM 545 OG1 THR A 61 4.036 8.028 -4.075 1.00 0.00 O ATOM 546 CG2 THR A 61 3.899 7.214 -1.784 1.00 0.00 C ATOM 0 H THR A 61 0.947 7.407 -4.846 1.00 0.00 H new ATOM 0 HA THR A 61 2.983 5.515 -3.797 1.00 0.00 H new ATOM 0 HB THR A 61 2.393 8.347 -2.818 1.00 0.00 H new ATOM 0 HG1 THR A 61 3.538 8.318 -4.868 1.00 0.00 H new ATOM 0 HG21 THR A 61 4.445 8.092 -1.440 1.00 0.00 H new ATOM 0 HG22 THR A 61 3.205 6.892 -1.008 1.00 0.00 H new ATOM 0 HG23 THR A 61 4.603 6.410 -1.998 1.00 0.00 H new ATOM 554 N VAL A 62 1.449 4.660 -2.049 1.00 0.00 N ATOM 555 CA VAL A 62 0.649 4.106 -0.946 1.00 0.00 C ATOM 556 C VAL A 62 1.424 4.279 0.369 1.00 0.00 C ATOM 557 O VAL A 62 2.421 3.584 0.605 1.00 0.00 O ATOM 558 CB VAL A 62 0.307 2.585 -1.168 1.00 0.00 C ATOM 559 CG1 VAL A 62 -0.636 2.042 -0.060 1.00 0.00 C ATOM 560 CG2 VAL A 62 -0.289 2.364 -2.575 1.00 0.00 C ATOM 0 H VAL A 62 2.173 4.023 -2.382 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.296 4.648 -0.906 1.00 0.00 H new ATOM 0 HB VAL A 62 1.236 2.019 -1.100 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.849 0.990 -0.247 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.154 2.147 0.912 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.568 2.608 -0.066 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.519 1.307 -2.711 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.202 2.951 -2.680 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.433 2.678 -3.329 1.00 0.00 H new ATOM 570 N VAL A 63 0.978 5.226 1.208 1.00 0.00 N ATOM 571 CA VAL A 63 1.602 5.510 2.505 1.00 0.00 C ATOM 572 C VAL A 63 0.768 4.836 3.598 1.00 0.00 C ATOM 573 O VAL A 63 -0.438 5.083 3.687 1.00 0.00 O ATOM 574 CB VAL A 63 1.699 7.057 2.799 1.00 0.00 C ATOM 575 CG1 VAL A 63 2.559 7.322 4.057 1.00 0.00 C ATOM 576 CG2 VAL A 63 2.237 7.840 1.575 1.00 0.00 C ATOM 0 H VAL A 63 0.172 5.817 1.004 1.00 0.00 H new ATOM 0 HA VAL A 63 2.620 5.121 2.487 1.00 0.00 H new ATOM 0 HB VAL A 63 0.690 7.421 2.994 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.613 8.395 4.242 1.00 0.00 H new ATOM 0 HG12 VAL A 63 2.107 6.828 4.917 1.00 0.00 H new ATOM 0 HG13 VAL A 63 3.564 6.930 3.900 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.289 8.902 1.817 1.00 0.00 H new ATOM 0 HG22 VAL A 63 3.232 7.476 1.319 1.00 0.00 H new ATOM 0 HG23 VAL A 63 1.568 7.693 0.727 1.00 0.00 H new ATOM 586 N VAL A 64 1.407 3.970 4.400 1.00 0.00 N ATOM 587 CA VAL A 64 0.747 3.253 5.504 1.00 0.00 C ATOM 588 C VAL A 64 1.280 3.763 6.867 1.00 0.00 C ATOM 589 O VAL A 64 2.442 3.535 7.234 1.00 0.00 O ATOM 590 CB VAL A 64 0.903 1.691 5.333 1.00 0.00 C ATOM 591 CG1 VAL A 64 0.076 1.200 4.121 1.00 0.00 C ATOM 592 CG2 VAL A 64 2.379 1.267 5.179 1.00 0.00 C ATOM 0 H VAL A 64 2.397 3.746 4.302 1.00 0.00 H new ATOM 0 HA VAL A 64 -0.323 3.461 5.478 1.00 0.00 H new ATOM 0 HB VAL A 64 0.524 1.225 6.242 1.00 0.00 H new ATOM 0 HG11 VAL A 64 0.192 0.121 4.014 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -0.976 1.438 4.278 1.00 0.00 H new ATOM 0 HG13 VAL A 64 0.428 1.694 3.216 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.437 0.185 5.064 1.00 0.00 H new ATOM 0 HG22 VAL A 64 2.806 1.748 4.299 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.938 1.568 6.065 1.00 0.00 H new ATOM 602 N GLY A 65 0.416 4.499 7.591 1.00 0.00 N ATOM 603 CA GLY A 65 0.782 5.120 8.868 1.00 0.00 C ATOM 604 C GLY A 65 0.503 4.215 10.059 1.00 0.00 C ATOM 605 O GLY A 65 -0.404 3.375 10.010 1.00 0.00 O ATOM 0 H GLY A 65 -0.547 4.676 7.306 1.00 0.00 H new ATOM 0 HA2 GLY A 65 1.841 5.378 8.852 1.00 0.00 H new ATOM 0 HA3 GLY A 65 0.229 6.052 8.987 1.00 0.00 H new ATOM 609 N GLY A 66 1.299 4.377 11.129 1.00 0.00 N ATOM 610 CA GLY A 66 1.122 3.628 12.382 1.00 0.00 C ATOM 611 C GLY A 66 1.978 2.373 12.450 1.00 0.00 C ATOM 612 O GLY A 66 2.275 1.879 13.541 1.00 0.00 O ATOM 0 H GLY A 66 2.082 5.030 11.149 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.368 4.275 13.224 1.00 0.00 H new ATOM 0 HA3 GLY A 66 0.073 3.352 12.489 1.00 0.00 H new ATOM 616 N VAL A 67 2.361 1.854 11.275 1.00 0.00 N ATOM 617 CA VAL A 67 3.191 0.641 11.140 1.00 0.00 C ATOM 618 C VAL A 67 4.627 1.023 10.735 1.00 0.00 C ATOM 619 O VAL A 67 4.846 2.050 10.080 1.00 0.00 O ATOM 620 CB VAL A 67 2.570 -0.360 10.092 1.00 0.00 C ATOM 621 CG1 VAL A 67 1.231 -0.933 10.607 1.00 0.00 C ATOM 622 CG2 VAL A 67 2.384 0.304 8.706 1.00 0.00 C ATOM 0 H VAL A 67 2.102 2.267 10.379 1.00 0.00 H new ATOM 0 HA VAL A 67 3.219 0.138 12.107 1.00 0.00 H new ATOM 0 HB VAL A 67 3.274 -1.183 9.970 1.00 0.00 H new ATOM 0 HG11 VAL A 67 0.821 -1.621 9.867 1.00 0.00 H new ATOM 0 HG12 VAL A 67 1.399 -1.465 11.543 1.00 0.00 H new ATOM 0 HG13 VAL A 67 0.527 -0.118 10.774 1.00 0.00 H new ATOM 0 HG21 VAL A 67 1.954 -0.418 8.012 1.00 0.00 H new ATOM 0 HG22 VAL A 67 1.716 1.160 8.799 1.00 0.00 H new ATOM 0 HG23 VAL A 67 3.351 0.638 8.330 1.00 0.00 H new ATOM 632 N SER A 68 5.593 0.187 11.141 1.00 0.00 N ATOM 633 CA SER A 68 7.035 0.397 10.877 1.00 0.00 C ATOM 634 C SER A 68 7.647 -0.856 10.211 1.00 0.00 C ATOM 635 O SER A 68 8.825 -0.862 9.838 1.00 0.00 O ATOM 636 CB SER A 68 7.757 0.724 12.209 1.00 0.00 C ATOM 637 OG SER A 68 7.124 1.804 12.886 1.00 0.00 O ATOM 0 H SER A 68 5.400 -0.665 11.668 1.00 0.00 H new ATOM 0 HA SER A 68 7.161 1.235 10.192 1.00 0.00 H new ATOM 0 HB2 SER A 68 7.761 -0.158 12.850 1.00 0.00 H new ATOM 0 HB3 SER A 68 8.798 0.977 12.009 1.00 0.00 H new ATOM 0 HG SER A 68 7.598 1.988 13.723 1.00 0.00 H new ATOM 643 N ASP A 69 6.819 -1.901 10.042 1.00 0.00 N ATOM 644 CA ASP A 69 7.222 -3.205 9.482 1.00 0.00 C ATOM 645 C ASP A 69 7.108 -3.184 7.940 1.00 0.00 C ATOM 646 O ASP A 69 6.210 -3.792 7.342 1.00 0.00 O ATOM 647 CB ASP A 69 6.384 -4.351 10.144 1.00 0.00 C ATOM 648 CG ASP A 69 4.845 -4.147 10.074 1.00 0.00 C ATOM 649 OD1 ASP A 69 4.336 -3.187 10.686 1.00 0.00 O ATOM 650 OD2 ASP A 69 4.138 -4.964 9.455 1.00 0.00 O ATOM 0 H ASP A 69 5.832 -1.864 10.295 1.00 0.00 H new ATOM 0 HA ASP A 69 8.269 -3.402 9.713 1.00 0.00 H new ATOM 0 HB2 ASP A 69 6.635 -5.294 9.659 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.679 -4.442 11.190 1.00 0.00 H new ATOM 655 N ALA A 70 8.061 -2.461 7.308 1.00 0.00 N ATOM 656 CA ALA A 70 8.072 -2.217 5.850 1.00 0.00 C ATOM 657 C ALA A 70 8.242 -3.510 5.043 1.00 0.00 C ATOM 658 O ALA A 70 7.762 -3.589 3.911 1.00 0.00 O ATOM 659 CB ALA A 70 9.164 -1.199 5.481 1.00 0.00 C ATOM 0 H ALA A 70 8.845 -2.030 7.798 1.00 0.00 H new ATOM 0 HA ALA A 70 7.099 -1.803 5.587 1.00 0.00 H new ATOM 0 HB1 ALA A 70 9.157 -1.032 4.404 1.00 0.00 H new ATOM 0 HB2 ALA A 70 8.972 -0.257 5.995 1.00 0.00 H new ATOM 0 HB3 ALA A 70 10.138 -1.585 5.782 1.00 0.00 H new ATOM 665 N ALA A 71 8.936 -4.507 5.636 1.00 0.00 N ATOM 666 CA ALA A 71 9.143 -5.828 5.015 1.00 0.00 C ATOM 667 C ALA A 71 7.805 -6.557 4.824 1.00 0.00 C ATOM 668 O ALA A 71 7.507 -7.022 3.721 1.00 0.00 O ATOM 669 CB ALA A 71 10.128 -6.670 5.846 1.00 0.00 C ATOM 0 H ALA A 71 9.366 -4.416 6.556 1.00 0.00 H new ATOM 0 HA ALA A 71 9.582 -5.680 4.028 1.00 0.00 H new ATOM 0 HB1 ALA A 71 10.267 -7.641 5.371 1.00 0.00 H new ATOM 0 HB2 ALA A 71 11.087 -6.155 5.906 1.00 0.00 H new ATOM 0 HB3 ALA A 71 9.729 -6.811 6.850 1.00 0.00 H new ATOM 675 N HIS A 72 6.987 -6.608 5.905 1.00 0.00 N ATOM 676 CA HIS A 72 5.648 -7.233 5.863 1.00 0.00 C ATOM 677 C HIS A 72 4.770 -6.544 4.822 1.00 0.00 C ATOM 678 O HIS A 72 4.277 -7.205 3.913 1.00 0.00 O ATOM 679 CB HIS A 72 4.916 -7.183 7.230 1.00 0.00 C ATOM 680 CG HIS A 72 5.462 -8.085 8.302 1.00 0.00 C ATOM 681 ND1 HIS A 72 5.395 -7.776 9.646 1.00 0.00 N ATOM 682 CD2 HIS A 72 6.024 -9.312 8.231 1.00 0.00 C ATOM 683 CE1 HIS A 72 5.892 -8.773 10.347 1.00 0.00 C ATOM 684 NE2 HIS A 72 6.279 -9.713 9.512 1.00 0.00 N ATOM 0 H HIS A 72 7.235 -6.222 6.816 1.00 0.00 H new ATOM 0 HA HIS A 72 5.811 -8.278 5.601 1.00 0.00 H new ATOM 0 HB2 HIS A 72 4.943 -6.157 7.597 1.00 0.00 H new ATOM 0 HB3 HIS A 72 3.868 -7.436 7.068 1.00 0.00 H new ATOM 0 HD1 HIS A 72 5.019 -6.911 10.035 1.00 0.00 H new ATOM 0 HD2 HIS A 72 6.232 -9.871 7.331 1.00 0.00 H new ATOM 0 HE1 HIS A 72 5.969 -8.813 11.424 1.00 0.00 H new ATOM 693 N ILE A 73 4.635 -5.206 4.954 1.00 0.00 N ATOM 694 CA ILE A 73 3.728 -4.401 4.112 1.00 0.00 C ATOM 695 C ILE A 73 4.075 -4.567 2.622 1.00 0.00 C ATOM 696 O ILE A 73 3.174 -4.702 1.793 1.00 0.00 O ATOM 697 CB ILE A 73 3.751 -2.873 4.491 1.00 0.00 C ATOM 698 CG1 ILE A 73 3.426 -2.647 6.011 1.00 0.00 C ATOM 699 CG2 ILE A 73 2.779 -2.065 3.586 1.00 0.00 C ATOM 700 CD1 ILE A 73 2.029 -3.069 6.455 1.00 0.00 C ATOM 0 H ILE A 73 5.149 -4.658 5.644 1.00 0.00 H new ATOM 0 HA ILE A 73 2.721 -4.775 4.297 1.00 0.00 H new ATOM 0 HB ILE A 73 4.763 -2.506 4.318 1.00 0.00 H new ATOM 0 HG12 ILE A 73 4.158 -3.194 6.606 1.00 0.00 H new ATOM 0 HG13 ILE A 73 3.556 -1.589 6.239 1.00 0.00 H new ATOM 0 HG21 ILE A 73 2.812 -1.012 3.866 1.00 0.00 H new ATOM 0 HG22 ILE A 73 3.078 -2.173 2.543 1.00 0.00 H new ATOM 0 HG23 ILE A 73 1.765 -2.443 3.713 1.00 0.00 H new ATOM 0 HD11 ILE A 73 1.910 -2.870 7.520 1.00 0.00 H new ATOM 0 HD12 ILE A 73 1.283 -2.505 5.895 1.00 0.00 H new ATOM 0 HD13 ILE A 73 1.894 -4.134 6.268 1.00 0.00 H new ATOM 712 N ALA A 74 5.392 -4.602 2.320 1.00 0.00 N ATOM 713 CA ALA A 74 5.916 -4.780 0.947 1.00 0.00 C ATOM 714 C ALA A 74 5.454 -6.118 0.337 1.00 0.00 C ATOM 715 O ALA A 74 5.083 -6.176 -0.844 1.00 0.00 O ATOM 716 CB ALA A 74 7.453 -4.673 0.931 1.00 0.00 C ATOM 0 H ALA A 74 6.124 -4.507 3.024 1.00 0.00 H new ATOM 0 HA ALA A 74 5.510 -3.978 0.331 1.00 0.00 H new ATOM 0 HB1 ALA A 74 7.816 -4.807 -0.088 1.00 0.00 H new ATOM 0 HB2 ALA A 74 7.753 -3.691 1.297 1.00 0.00 H new ATOM 0 HB3 ALA A 74 7.878 -5.445 1.572 1.00 0.00 H new ATOM 722 N GLU A 75 5.452 -7.178 1.173 1.00 0.00 N ATOM 723 CA GLU A 75 5.000 -8.526 0.769 1.00 0.00 C ATOM 724 C GLU A 75 3.480 -8.552 0.507 1.00 0.00 C ATOM 725 O GLU A 75 3.015 -9.293 -0.361 1.00 0.00 O ATOM 726 CB GLU A 75 5.383 -9.584 1.844 1.00 0.00 C ATOM 727 CG GLU A 75 6.899 -9.714 2.102 1.00 0.00 C ATOM 728 CD GLU A 75 7.704 -10.141 0.859 1.00 0.00 C ATOM 729 OE1 GLU A 75 7.849 -11.362 0.624 1.00 0.00 O ATOM 730 OE2 GLU A 75 8.190 -9.263 0.106 1.00 0.00 O ATOM 0 H GLU A 75 5.762 -7.124 2.143 1.00 0.00 H new ATOM 0 HA GLU A 75 5.508 -8.778 -0.162 1.00 0.00 H new ATOM 0 HB2 GLU A 75 4.889 -9.327 2.781 1.00 0.00 H new ATOM 0 HB3 GLU A 75 4.995 -10.555 1.535 1.00 0.00 H new ATOM 0 HG2 GLU A 75 7.281 -8.758 2.461 1.00 0.00 H new ATOM 0 HG3 GLU A 75 7.062 -10.441 2.897 1.00 0.00 H new ATOM 737 N ILE A 76 2.724 -7.724 1.245 1.00 0.00 N ATOM 738 CA ILE A 76 1.248 -7.682 1.151 1.00 0.00 C ATOM 739 C ILE A 76 0.789 -6.968 -0.145 1.00 0.00 C ATOM 740 O ILE A 76 -0.066 -7.481 -0.880 1.00 0.00 O ATOM 741 CB ILE A 76 0.613 -6.957 2.389 1.00 0.00 C ATOM 742 CG1 ILE A 76 1.172 -7.521 3.724 1.00 0.00 C ATOM 743 CG2 ILE A 76 -0.924 -7.087 2.361 1.00 0.00 C ATOM 744 CD1 ILE A 76 0.802 -6.707 4.950 1.00 0.00 C ATOM 0 H ILE A 76 3.112 -7.066 1.921 1.00 0.00 H new ATOM 0 HA ILE A 76 0.905 -8.716 1.132 1.00 0.00 H new ATOM 0 HB ILE A 76 0.882 -5.902 2.328 1.00 0.00 H new ATOM 0 HG12 ILE A 76 0.807 -8.540 3.855 1.00 0.00 H new ATOM 0 HG13 ILE A 76 2.258 -7.578 3.654 1.00 0.00 H new ATOM 0 HG21 ILE A 76 -1.348 -6.578 3.227 1.00 0.00 H new ATOM 0 HG22 ILE A 76 -1.311 -6.634 1.448 1.00 0.00 H new ATOM 0 HG23 ILE A 76 -1.201 -8.141 2.388 1.00 0.00 H new ATOM 0 HD11 ILE A 76 1.232 -7.170 5.838 1.00 0.00 H new ATOM 0 HD12 ILE A 76 1.190 -5.694 4.845 1.00 0.00 H new ATOM 0 HD13 ILE A 76 -0.283 -6.671 5.049 1.00 0.00 H new ATOM 756 N ILE A 77 1.373 -5.780 -0.405 1.00 0.00 N ATOM 757 CA ILE A 77 1.022 -4.940 -1.576 1.00 0.00 C ATOM 758 C ILE A 77 1.448 -5.616 -2.898 1.00 0.00 C ATOM 759 O ILE A 77 0.764 -5.475 -3.927 1.00 0.00 O ATOM 760 CB ILE A 77 1.622 -3.477 -1.445 1.00 0.00 C ATOM 761 CG1 ILE A 77 1.353 -2.600 -2.718 1.00 0.00 C ATOM 762 CG2 ILE A 77 3.136 -3.503 -1.132 1.00 0.00 C ATOM 763 CD1 ILE A 77 1.883 -1.171 -2.636 1.00 0.00 C ATOM 0 H ILE A 77 2.099 -5.375 0.186 1.00 0.00 H new ATOM 0 HA ILE A 77 -0.063 -4.840 -1.596 1.00 0.00 H new ATOM 0 HB ILE A 77 1.101 -3.016 -0.606 1.00 0.00 H new ATOM 0 HG12 ILE A 77 1.803 -3.090 -3.581 1.00 0.00 H new ATOM 0 HG13 ILE A 77 0.278 -2.564 -2.896 1.00 0.00 H new ATOM 0 HG21 ILE A 77 3.508 -2.482 -1.050 1.00 0.00 H new ATOM 0 HG22 ILE A 77 3.304 -4.027 -0.191 1.00 0.00 H new ATOM 0 HG23 ILE A 77 3.664 -4.019 -1.934 1.00 0.00 H new ATOM 0 HD11 ILE A 77 1.650 -0.643 -3.561 1.00 0.00 H new ATOM 0 HD12 ILE A 77 1.415 -0.657 -1.797 1.00 0.00 H new ATOM 0 HD13 ILE A 77 2.963 -1.191 -2.492 1.00 0.00 H new ATOM 775 N THR A 78 2.558 -6.384 -2.864 1.00 0.00 N ATOM 776 CA THR A 78 2.995 -7.160 -4.036 1.00 0.00 C ATOM 777 C THR A 78 2.095 -8.407 -4.223 1.00 0.00 C ATOM 778 O THR A 78 1.841 -8.821 -5.356 1.00 0.00 O ATOM 779 CB THR A 78 4.523 -7.544 -4.001 1.00 0.00 C ATOM 780 OG1 THR A 78 4.947 -7.982 -5.303 1.00 0.00 O ATOM 781 CG2 THR A 78 4.856 -8.642 -2.979 1.00 0.00 C ATOM 0 H THR A 78 3.159 -6.481 -2.046 1.00 0.00 H new ATOM 0 HA THR A 78 2.881 -6.511 -4.904 1.00 0.00 H new ATOM 0 HB THR A 78 5.055 -6.643 -3.696 1.00 0.00 H new ATOM 0 HG1 THR A 78 4.388 -7.560 -5.988 1.00 0.00 H new ATOM 0 HG21 THR A 78 5.924 -8.856 -3.010 1.00 0.00 H new ATOM 0 HG22 THR A 78 4.582 -8.304 -1.980 1.00 0.00 H new ATOM 0 HG23 THR A 78 4.298 -9.546 -3.222 1.00 0.00 H new ATOM 789 N ALA A 79 1.570 -8.961 -3.100 1.00 0.00 N ATOM 790 CA ALA A 79 0.622 -10.106 -3.115 1.00 0.00 C ATOM 791 C ALA A 79 -0.752 -9.704 -3.696 1.00 0.00 C ATOM 792 O ALA A 79 -1.537 -10.567 -4.100 1.00 0.00 O ATOM 793 CB ALA A 79 0.452 -10.685 -1.698 1.00 0.00 C ATOM 0 H ALA A 79 1.791 -8.628 -2.161 1.00 0.00 H new ATOM 0 HA ALA A 79 1.046 -10.872 -3.764 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -0.245 -11.522 -1.728 1.00 0.00 H new ATOM 0 HB2 ALA A 79 1.417 -11.030 -1.328 1.00 0.00 H new ATOM 0 HB3 ALA A 79 0.064 -9.913 -1.034 1.00 0.00 H new ATOM 799 N ALA A 80 -1.024 -8.382 -3.729 1.00 0.00 N ATOM 800 CA ALA A 80 -2.252 -7.814 -4.318 1.00 0.00 C ATOM 801 C ALA A 80 -2.213 -7.809 -5.867 1.00 0.00 C ATOM 802 O ALA A 80 -3.162 -7.351 -6.500 1.00 0.00 O ATOM 803 CB ALA A 80 -2.474 -6.391 -3.768 1.00 0.00 C ATOM 0 H ALA A 80 -0.394 -7.677 -3.346 1.00 0.00 H new ATOM 0 HA ALA A 80 -3.090 -8.450 -4.032 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -3.381 -5.970 -4.202 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -2.576 -6.432 -2.684 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.622 -5.763 -4.029 1.00 0.00 H new ATOM 809 N GLY A 81 -1.112 -8.315 -6.464 1.00 0.00 N ATOM 810 CA GLY A 81 -0.953 -8.377 -7.929 1.00 0.00 C ATOM 811 C GLY A 81 -0.169 -7.190 -8.483 1.00 0.00 C ATOM 812 O GLY A 81 -0.206 -6.914 -9.685 1.00 0.00 O ATOM 0 H GLY A 81 -0.316 -8.688 -5.947 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -0.443 -9.302 -8.197 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -1.937 -8.409 -8.397 1.00 0.00 H new ATOM 816 N TYR A 82 0.544 -6.491 -7.587 1.00 0.00 N ATOM 817 CA TYR A 82 1.336 -5.283 -7.909 1.00 0.00 C ATOM 818 C TYR A 82 2.806 -5.518 -7.547 1.00 0.00 C ATOM 819 O TYR A 82 3.169 -6.609 -7.111 1.00 0.00 O ATOM 820 CB TYR A 82 0.759 -4.058 -7.147 1.00 0.00 C ATOM 821 CG TYR A 82 -0.651 -3.644 -7.612 1.00 0.00 C ATOM 822 CD1 TYR A 82 -1.804 -4.262 -7.103 1.00 0.00 C ATOM 823 CD2 TYR A 82 -0.828 -2.642 -8.568 1.00 0.00 C ATOM 824 CE1 TYR A 82 -3.064 -3.886 -7.525 1.00 0.00 C ATOM 825 CE2 TYR A 82 -2.090 -2.267 -8.986 1.00 0.00 C ATOM 826 CZ TYR A 82 -3.197 -2.888 -8.466 1.00 0.00 C ATOM 827 OH TYR A 82 -4.445 -2.504 -8.889 1.00 0.00 O ATOM 0 H TYR A 82 0.591 -6.749 -6.601 1.00 0.00 H new ATOM 0 HA TYR A 82 1.276 -5.078 -8.978 1.00 0.00 H new ATOM 0 HB2 TYR A 82 0.728 -4.286 -6.082 1.00 0.00 H new ATOM 0 HB3 TYR A 82 1.436 -3.213 -7.272 1.00 0.00 H new ATOM 0 HD1 TYR A 82 -1.704 -5.046 -6.367 1.00 0.00 H new ATOM 0 HD2 TYR A 82 0.037 -2.151 -8.988 1.00 0.00 H new ATOM 0 HE1 TYR A 82 -3.940 -4.371 -7.120 1.00 0.00 H new ATOM 0 HE2 TYR A 82 -2.205 -1.485 -9.722 1.00 0.00 H new ATOM 0 HH TYR A 82 -4.975 -2.209 -8.119 1.00 0.00 H new ATOM 837 N THR A 83 3.661 -4.523 -7.812 1.00 0.00 N ATOM 838 CA THR A 83 5.079 -4.542 -7.392 1.00 0.00 C ATOM 839 C THR A 83 5.487 -3.134 -6.896 1.00 0.00 C ATOM 840 O THR A 83 5.511 -2.195 -7.704 1.00 0.00 O ATOM 841 CB THR A 83 6.034 -4.985 -8.564 1.00 0.00 C ATOM 842 OG1 THR A 83 5.611 -6.250 -9.111 1.00 0.00 O ATOM 843 CG2 THR A 83 7.497 -5.117 -8.097 1.00 0.00 C ATOM 0 H THR A 83 3.396 -3.681 -8.322 1.00 0.00 H new ATOM 0 HA THR A 83 5.180 -5.271 -6.588 1.00 0.00 H new ATOM 0 HB THR A 83 5.977 -4.207 -9.325 1.00 0.00 H new ATOM 0 HG1 THR A 83 6.214 -6.510 -9.839 1.00 0.00 H new ATOM 0 HG21 THR A 83 8.121 -5.424 -8.937 1.00 0.00 H new ATOM 0 HG22 THR A 83 7.846 -4.156 -7.718 1.00 0.00 H new ATOM 0 HG23 THR A 83 7.560 -5.864 -7.306 1.00 0.00 H new ATOM 851 N PRO A 84 5.767 -2.946 -5.556 1.00 0.00 N ATOM 852 CA PRO A 84 6.341 -1.682 -5.035 1.00 0.00 C ATOM 853 C PRO A 84 7.784 -1.471 -5.567 1.00 0.00 C ATOM 854 O PRO A 84 8.667 -2.313 -5.354 1.00 0.00 O ATOM 855 CB PRO A 84 6.295 -1.865 -3.487 1.00 0.00 C ATOM 856 CG PRO A 84 6.296 -3.353 -3.283 1.00 0.00 C ATOM 857 CD PRO A 84 5.515 -3.923 -4.453 1.00 0.00 C ATOM 0 HA PRO A 84 5.795 -0.794 -5.353 1.00 0.00 H new ATOM 0 HB2 PRO A 84 7.155 -1.398 -3.007 1.00 0.00 H new ATOM 0 HB3 PRO A 84 5.403 -1.407 -3.060 1.00 0.00 H new ATOM 0 HG2 PRO A 84 7.313 -3.745 -3.261 1.00 0.00 H new ATOM 0 HG3 PRO A 84 5.831 -3.619 -2.334 1.00 0.00 H new ATOM 0 HD2 PRO A 84 5.861 -4.923 -4.717 1.00 0.00 H new ATOM 0 HD3 PRO A 84 4.452 -4.003 -4.224 1.00 0.00 H new ATOM 865 N GLU A 85 7.997 -0.358 -6.284 1.00 0.00 N ATOM 866 CA GLU A 85 9.269 -0.032 -6.945 1.00 0.00 C ATOM 867 C GLU A 85 9.676 1.428 -6.596 1.00 0.00 C ATOM 868 O GLU A 85 10.536 1.617 -5.708 1.00 0.00 O ATOM 869 CB GLU A 85 9.124 -0.292 -8.485 1.00 0.00 C ATOM 870 CG GLU A 85 7.820 0.249 -9.126 1.00 0.00 C ATOM 871 CD GLU A 85 7.641 -0.181 -10.590 1.00 0.00 C ATOM 872 OE1 GLU A 85 7.111 -1.286 -10.830 1.00 0.00 O ATOM 873 OE2 GLU A 85 8.042 0.569 -11.506 1.00 0.00 O ATOM 874 OXT GLU A 85 9.106 2.379 -7.161 1.00 0.00 O ATOM 0 H GLU A 85 7.278 0.352 -6.423 1.00 0.00 H new ATOM 0 HA GLU A 85 10.076 -0.671 -6.588 1.00 0.00 H new ATOM 0 HB2 GLU A 85 9.975 0.159 -8.995 1.00 0.00 H new ATOM 0 HB3 GLU A 85 9.179 -1.366 -8.663 1.00 0.00 H new ATOM 0 HG2 GLU A 85 6.966 -0.099 -8.545 1.00 0.00 H new ATOM 0 HG3 GLU A 85 7.821 1.338 -9.071 1.00 0.00 H new