USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 377 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -122:sc= -1.63! (180deg=-2.83!) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= -1.29 USER MOD Single : A 15 GLN : amide:sc= -0.242 K(o=-0.24,f=-1.6!) USER MOD Single : A 17 SER OG : rot 29:sc= 0.162 USER MOD Single : A 19 THR OG1 : rot -46:sc= 0.315 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot -164:sc= 0.351 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 74:sc= 1.25 USER MOD Single : A 40 LYS NZ :NH3+ -146:sc= -0.981 (180deg=-1.76!) USER MOD Single : A 43 LYS NZ :NH3+ -175:sc= -0.246 (180deg=-0.408) USER MOD Single : A 44 LYS NZ :NH3+ -165:sc= -0.509 (180deg=-1.09) USER MOD Single : A 46 THR OG1 : rot -84:sc= 0.7 USER MOD Single : A 47 SER OG : rot 96:sc= 1.05 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot -54:sc= 0.271 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 33.637 22.537 17.183 1.00 0.00 N ATOM 2 CA ALA A 1 34.337 21.253 17.468 1.00 0.00 C ATOM 3 C ALA A 1 34.001 20.225 16.395 1.00 0.00 C ATOM 4 O ALA A 1 33.082 19.423 16.556 1.00 0.00 O ATOM 5 CB ALA A 1 33.935 20.707 18.841 1.00 0.00 C ATOM 0 H1 ALA A 1 33.872 23.232 17.920 1.00 0.00 H new ATOM 0 H2 ALA A 1 33.940 22.899 16.256 1.00 0.00 H new ATOM 0 H3 ALA A 1 32.609 22.377 17.173 1.00 0.00 H new ATOM 0 HA ALA A 1 35.410 21.444 17.467 1.00 0.00 H new ATOM 0 HB1 ALA A 1 34.459 19.769 19.027 1.00 0.00 H new ATOM 0 HB2 ALA A 1 34.201 21.430 19.612 1.00 0.00 H new ATOM 0 HB3 ALA A 1 32.859 20.532 18.862 1.00 0.00 H new ATOM 13 N GLU A 2 34.751 20.256 15.299 1.00 0.00 N ATOM 14 CA GLU A 2 34.534 19.325 14.196 1.00 0.00 C ATOM 15 C GLU A 2 33.073 19.349 13.764 1.00 0.00 C ATOM 16 O GLU A 2 32.458 18.301 13.566 1.00 0.00 O ATOM 17 CB GLU A 2 34.927 17.914 14.622 1.00 0.00 C ATOM 18 CG GLU A 2 36.408 17.652 14.366 1.00 0.00 C ATOM 19 CD GLU A 2 36.718 16.170 14.529 1.00 0.00 C ATOM 20 OE1 GLU A 2 35.968 15.340 13.975 1.00 0.00 O ATOM 21 OE2 GLU A 2 37.711 15.841 15.212 1.00 0.00 O ATOM 0 H GLU A 2 35.515 20.915 15.150 1.00 0.00 H new ATOM 0 HA GLU A 2 35.154 19.630 13.353 1.00 0.00 H new ATOM 0 HB2 GLU A 2 34.709 17.777 15.681 1.00 0.00 H new ATOM 0 HB3 GLU A 2 34.327 17.186 14.076 1.00 0.00 H new ATOM 0 HG2 GLU A 2 36.673 17.978 13.360 1.00 0.00 H new ATOM 0 HG3 GLU A 2 37.013 18.236 15.060 1.00 0.00 H new ATOM 28 N GLY A 3 32.522 20.549 13.620 1.00 0.00 N ATOM 29 CA GLY A 3 31.130 20.709 13.212 1.00 0.00 C ATOM 30 C GLY A 3 30.897 20.093 11.838 1.00 0.00 C ATOM 31 O GLY A 3 31.753 20.175 10.956 1.00 0.00 O ATOM 0 H GLY A 3 33.018 21.426 13.780 1.00 0.00 H new ATOM 0 HA2 GLY A 3 30.475 20.236 13.944 1.00 0.00 H new ATOM 0 HA3 GLY A 3 30.872 21.768 13.190 1.00 0.00 H new ATOM 35 N ASP A 4 29.733 19.476 11.660 1.00 0.00 N ATOM 36 CA ASP A 4 29.383 18.845 10.393 1.00 0.00 C ATOM 37 C ASP A 4 27.884 18.579 10.331 1.00 0.00 C ATOM 38 O ASP A 4 27.422 17.493 10.679 1.00 0.00 O ATOM 39 CB ASP A 4 30.150 17.535 10.238 1.00 0.00 C ATOM 40 CG ASP A 4 30.423 17.254 8.766 1.00 0.00 C ATOM 41 OD1 ASP A 4 31.396 17.817 8.223 1.00 0.00 O ATOM 42 OD2 ASP A 4 29.663 16.470 8.159 1.00 0.00 O ATOM 0 H ASP A 4 29.014 19.400 12.380 1.00 0.00 H new ATOM 0 HA ASP A 4 29.653 19.518 9.579 1.00 0.00 H new ATOM 0 HB2 ASP A 4 31.091 17.589 10.786 1.00 0.00 H new ATOM 0 HB3 ASP A 4 29.576 16.716 10.671 1.00 0.00 H new ATOM 47 N ASP A 5 27.126 19.578 9.888 1.00 0.00 N ATOM 48 CA ASP A 5 25.677 19.452 9.784 1.00 0.00 C ATOM 49 C ASP A 5 25.080 19.122 11.147 1.00 0.00 C ATOM 50 O ASP A 5 24.961 17.954 11.515 1.00 0.00 O ATOM 51 CB ASP A 5 25.320 18.360 8.780 1.00 0.00 C ATOM 52 CG ASP A 5 23.977 18.660 8.128 1.00 0.00 C ATOM 53 OD1 ASP A 5 23.958 19.386 7.112 1.00 0.00 O ATOM 54 OD2 ASP A 5 22.946 18.168 8.634 1.00 0.00 O ATOM 0 H ASP A 5 27.492 20.484 9.595 1.00 0.00 H new ATOM 0 HA ASP A 5 25.264 20.400 9.439 1.00 0.00 H new ATOM 0 HB2 ASP A 5 26.095 18.291 8.017 1.00 0.00 H new ATOM 0 HB3 ASP A 5 25.280 17.394 9.282 1.00 0.00 H new ATOM 59 N PRO A 6 24.700 20.155 11.918 1.00 0.00 N ATOM 60 CA PRO A 6 24.118 19.981 13.249 1.00 0.00 C ATOM 61 C PRO A 6 22.605 19.794 13.202 1.00 0.00 C ATOM 62 O PRO A 6 21.932 19.860 14.232 1.00 0.00 O ATOM 63 CB PRO A 6 24.478 21.275 13.963 1.00 0.00 C ATOM 64 CG PRO A 6 24.666 22.303 12.886 1.00 0.00 C ATOM 65 CD PRO A 6 24.801 21.577 11.564 1.00 0.00 C ATOM 0 HA PRO A 6 24.495 19.087 13.746 1.00 0.00 H new ATOM 0 HB2 PRO A 6 23.688 21.573 14.653 1.00 0.00 H new ATOM 0 HB3 PRO A 6 25.388 21.156 14.552 1.00 0.00 H new ATOM 0 HG2 PRO A 6 23.818 22.987 12.860 1.00 0.00 H new ATOM 0 HG3 PRO A 6 25.554 22.904 13.083 1.00 0.00 H new ATOM 0 HD2 PRO A 6 24.016 21.870 10.867 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.753 21.800 11.083 1.00 0.00 H new ATOM 73 N ALA A 7 22.071 19.558 12.007 1.00 0.00 N ATOM 74 CA ALA A 7 20.638 19.358 11.838 1.00 0.00 C ATOM 75 C ALA A 7 20.307 17.872 11.898 1.00 0.00 C ATOM 76 O ALA A 7 19.517 17.375 11.096 1.00 0.00 O ATOM 77 CB ALA A 7 20.185 19.940 10.502 1.00 0.00 C ATOM 0 H ALA A 7 22.610 19.501 11.143 1.00 0.00 H new ATOM 0 HA ALA A 7 20.112 19.869 12.644 1.00 0.00 H new ATOM 0 HB1 ALA A 7 19.112 19.786 10.383 1.00 0.00 H new ATOM 0 HB2 ALA A 7 20.404 21.008 10.477 1.00 0.00 H new ATOM 0 HB3 ALA A 7 20.715 19.442 9.690 1.00 0.00 H new ATOM 83 N LYS A 8 20.918 17.177 12.866 1.00 0.00 N ATOM 84 CA LYS A 8 20.723 15.746 13.085 1.00 0.00 C ATOM 85 C LYS A 8 20.365 15.005 11.807 1.00 0.00 C ATOM 86 O LYS A 8 19.282 14.432 11.675 1.00 0.00 O ATOM 87 CB LYS A 8 19.638 15.529 14.086 1.00 0.00 C ATOM 88 CG LYS A 8 19.657 16.577 15.209 1.00 0.00 C ATOM 89 CD LYS A 8 20.875 16.421 16.145 1.00 0.00 C ATOM 90 CE LYS A 8 21.323 14.961 16.329 1.00 0.00 C ATOM 91 NZ LYS A 8 20.179 14.080 16.704 1.00 0.00 N ATOM 0 H LYS A 8 21.569 17.602 13.526 1.00 0.00 H new ATOM 0 HA LYS A 8 21.670 15.350 13.450 1.00 0.00 H new ATOM 0 HB2 LYS A 8 18.672 15.558 13.582 1.00 0.00 H new ATOM 0 HB3 LYS A 8 19.741 14.534 14.520 1.00 0.00 H new ATOM 0 HG2 LYS A 8 19.666 17.575 14.770 1.00 0.00 H new ATOM 0 HG3 LYS A 8 18.741 16.494 15.794 1.00 0.00 H new ATOM 0 HD2 LYS A 8 21.707 17.001 15.745 1.00 0.00 H new ATOM 0 HD3 LYS A 8 20.631 16.844 17.120 1.00 0.00 H new ATOM 0 HE2 LYS A 8 21.775 14.599 15.405 1.00 0.00 H new ATOM 0 HE3 LYS A 8 22.091 14.910 17.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 20.383 13.613 17.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 19.315 14.652 16.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 20.040 13.359 15.967 1.00 0.00 H new ATOM 105 N ALA A 9 21.287 15.028 10.887 1.00 0.00 N ATOM 106 CA ALA A 9 21.120 14.369 9.596 1.00 0.00 C ATOM 107 C ALA A 9 21.850 13.030 9.584 1.00 0.00 C ATOM 108 O ALA A 9 21.255 11.990 9.863 1.00 0.00 O ATOM 109 CB ALA A 9 21.646 15.269 8.480 1.00 0.00 C ATOM 0 H ALA A 9 22.183 15.502 10.999 1.00 0.00 H new ATOM 0 HA ALA A 9 20.059 14.184 9.431 1.00 0.00 H new ATOM 0 HB1 ALA A 9 21.518 14.770 7.519 1.00 0.00 H new ATOM 0 HB2 ALA A 9 21.092 16.208 8.478 1.00 0.00 H new ATOM 0 HB3 ALA A 9 22.704 15.472 8.645 1.00 0.00 H new ATOM 115 N ALA A 10 23.141 13.060 9.262 1.00 0.00 N ATOM 116 CA ALA A 10 23.947 11.844 9.214 1.00 0.00 C ATOM 117 C ALA A 10 23.857 11.093 10.536 1.00 0.00 C ATOM 118 O ALA A 10 23.892 9.864 10.565 1.00 0.00 O ATOM 119 CB ALA A 10 25.402 12.196 8.919 1.00 0.00 C ATOM 0 H ALA A 10 23.651 13.913 9.031 1.00 0.00 H new ATOM 0 HA ALA A 10 23.563 11.204 8.420 1.00 0.00 H new ATOM 0 HB1 ALA A 10 25.997 11.284 8.885 1.00 0.00 H new ATOM 0 HB2 ALA A 10 25.465 12.707 7.958 1.00 0.00 H new ATOM 0 HB3 ALA A 10 25.784 12.849 9.703 1.00 0.00 H new ATOM 125 N PHE A 11 23.744 11.841 11.628 1.00 0.00 N ATOM 126 CA PHE A 11 23.653 11.246 12.959 1.00 0.00 C ATOM 127 C PHE A 11 22.414 10.366 13.064 1.00 0.00 C ATOM 128 O PHE A 11 22.403 9.381 13.803 1.00 0.00 O ATOM 129 CB PHE A 11 23.605 12.342 14.022 1.00 0.00 C ATOM 130 CG PHE A 11 24.377 11.977 15.277 1.00 0.00 C ATOM 131 CD1 PHE A 11 23.867 11.024 16.149 1.00 0.00 C ATOM 132 CD2 PHE A 11 25.596 12.588 15.563 1.00 0.00 C ATOM 133 CE1 PHE A 11 24.566 10.685 17.295 1.00 0.00 C ATOM 134 CE2 PHE A 11 26.289 12.245 16.711 1.00 0.00 C ATOM 135 CZ PHE A 11 25.776 11.295 17.576 1.00 0.00 C ATOM 0 H PHE A 11 23.713 12.860 11.619 1.00 0.00 H new ATOM 0 HA PHE A 11 24.536 10.629 13.124 1.00 0.00 H new ATOM 0 HB2 PHE A 11 24.012 13.264 13.606 1.00 0.00 H new ATOM 0 HB3 PHE A 11 22.566 12.542 14.285 1.00 0.00 H new ATOM 0 HD1 PHE A 11 22.923 10.546 15.933 1.00 0.00 H new ATOM 0 HD2 PHE A 11 26.000 13.329 14.889 1.00 0.00 H new ATOM 0 HE1 PHE A 11 24.166 9.943 17.971 1.00 0.00 H new ATOM 0 HE2 PHE A 11 27.233 12.720 16.932 1.00 0.00 H new ATOM 0 HZ PHE A 11 26.320 11.029 18.471 1.00 0.00 H new ATOM 145 N ASN A 12 21.371 10.725 12.323 1.00 0.00 N ATOM 146 CA ASN A 12 20.125 9.965 12.334 1.00 0.00 C ATOM 147 C ASN A 12 20.125 8.920 11.224 1.00 0.00 C ATOM 148 O ASN A 12 19.777 7.761 11.449 1.00 0.00 O ATOM 149 CB ASN A 12 18.937 10.907 12.162 1.00 0.00 C ATOM 150 CG ASN A 12 17.705 10.333 12.849 1.00 0.00 C ATOM 151 OD1 ASN A 12 17.504 10.529 14.048 1.00 0.00 O ATOM 152 ND2 ASN A 12 16.879 9.623 12.091 1.00 0.00 N ATOM 0 H ASN A 12 21.363 11.538 11.707 1.00 0.00 H new ATOM 0 HA ASN A 12 20.040 9.453 13.293 1.00 0.00 H new ATOM 0 HB2 ASN A 12 19.175 11.884 12.583 1.00 0.00 H new ATOM 0 HB3 ASN A 12 18.734 11.058 11.102 1.00 0.00 H new ATOM 0 HD21 ASN A 12 16.038 9.214 12.498 1.00 0.00 H new ATOM 0 HD22 ASN A 12 17.085 9.486 11.102 1.00 0.00 H new ATOM 159 N SER A 13 20.514 9.336 10.023 1.00 0.00 N ATOM 160 CA SER A 13 20.555 8.431 8.876 1.00 0.00 C ATOM 161 C SER A 13 21.560 7.312 9.116 1.00 0.00 C ATOM 162 O SER A 13 21.327 6.164 8.738 1.00 0.00 O ATOM 163 CB SER A 13 20.929 9.204 7.613 1.00 0.00 C ATOM 164 OG SER A 13 21.104 10.581 7.903 1.00 0.00 O ATOM 0 H SER A 13 20.805 10.292 9.817 1.00 0.00 H new ATOM 0 HA SER A 13 19.566 7.991 8.746 1.00 0.00 H new ATOM 0 HB2 SER A 13 21.847 8.797 7.190 1.00 0.00 H new ATOM 0 HB3 SER A 13 20.149 9.082 6.861 1.00 0.00 H new ATOM 0 HG SER A 13 21.345 11.060 7.083 1.00 0.00 H new ATOM 170 N LEU A 14 22.678 7.652 9.748 1.00 0.00 N ATOM 171 CA LEU A 14 23.724 6.678 10.041 1.00 0.00 C ATOM 172 C LEU A 14 23.130 5.458 10.743 1.00 0.00 C ATOM 173 O LEU A 14 23.479 4.320 10.430 1.00 0.00 O ATOM 174 CB LEU A 14 24.797 7.326 10.918 1.00 0.00 C ATOM 175 CG LEU A 14 25.804 6.287 11.450 1.00 0.00 C ATOM 176 CD1 LEU A 14 26.571 5.618 10.302 1.00 0.00 C ATOM 177 CD2 LEU A 14 26.789 6.919 12.442 1.00 0.00 C ATOM 0 H LEU A 14 22.884 8.598 10.068 1.00 0.00 H new ATOM 0 HA LEU A 14 24.178 6.349 9.106 1.00 0.00 H new ATOM 0 HB2 LEU A 14 25.327 8.085 10.343 1.00 0.00 H new ATOM 0 HB3 LEU A 14 24.322 7.835 11.757 1.00 0.00 H new ATOM 0 HG LEU A 14 25.230 5.524 11.975 1.00 0.00 H new ATOM 0 HD11 LEU A 14 27.273 4.891 10.709 1.00 0.00 H new ATOM 0 HD12 LEU A 14 25.868 5.112 9.640 1.00 0.00 H new ATOM 0 HD13 LEU A 14 27.118 6.375 9.740 1.00 0.00 H new ATOM 0 HD21 LEU A 14 27.485 6.159 12.798 1.00 0.00 H new ATOM 0 HD22 LEU A 14 27.344 7.716 11.946 1.00 0.00 H new ATOM 0 HD23 LEU A 14 26.239 7.332 13.288 1.00 0.00 H new ATOM 189 N GLN A 15 22.239 5.705 11.696 1.00 0.00 N ATOM 190 CA GLN A 15 21.602 4.628 12.449 1.00 0.00 C ATOM 191 C GLN A 15 20.999 3.603 11.494 1.00 0.00 C ATOM 192 O GLN A 15 21.156 2.397 11.685 1.00 0.00 O ATOM 193 CB GLN A 15 20.520 5.210 13.366 1.00 0.00 C ATOM 194 CG GLN A 15 19.656 4.124 14.017 1.00 0.00 C ATOM 195 CD GLN A 15 18.181 4.407 13.763 1.00 0.00 C ATOM 196 OE1 GLN A 15 17.784 5.555 13.566 1.00 0.00 O ATOM 197 NE2 GLN A 15 17.367 3.358 13.768 1.00 0.00 N ATOM 0 H GLN A 15 21.940 6.642 11.967 1.00 0.00 H new ATOM 0 HA GLN A 15 22.351 4.126 13.062 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.992 5.809 14.144 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.882 5.880 12.790 1.00 0.00 H new ATOM 0 HG2 GLN A 15 19.922 3.147 13.614 1.00 0.00 H new ATOM 0 HG3 GLN A 15 19.848 4.089 15.089 1.00 0.00 H new ATOM 0 HE21 GLN A 15 17.740 2.424 13.936 1.00 0.00 H new ATOM 0 HE22 GLN A 15 16.368 3.487 13.604 1.00 0.00 H new ATOM 206 N ALA A 16 20.307 4.088 10.469 1.00 0.00 N ATOM 207 CA ALA A 16 19.677 3.213 9.485 1.00 0.00 C ATOM 208 C ALA A 16 20.600 2.982 8.293 1.00 0.00 C ATOM 209 O ALA A 16 20.150 2.592 7.216 1.00 0.00 O ATOM 210 CB ALA A 16 18.368 3.831 9.010 1.00 0.00 C ATOM 0 H ALA A 16 20.168 5.084 10.297 1.00 0.00 H new ATOM 0 HA ALA A 16 19.477 2.251 9.957 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.901 3.175 8.276 1.00 0.00 H new ATOM 0 HB2 ALA A 16 17.697 3.960 9.859 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.568 4.801 8.555 1.00 0.00 H new ATOM 216 N SER A 17 21.892 3.226 8.489 1.00 0.00 N ATOM 217 CA SER A 17 22.875 3.044 7.426 1.00 0.00 C ATOM 218 C SER A 17 24.226 2.651 8.011 1.00 0.00 C ATOM 219 O SER A 17 25.210 3.377 7.867 1.00 0.00 O ATOM 220 CB SER A 17 23.013 4.330 6.621 1.00 0.00 C ATOM 221 OG SER A 17 22.062 4.358 5.567 1.00 0.00 O ATOM 0 H SER A 17 22.283 3.550 9.374 1.00 0.00 H new ATOM 0 HA SER A 17 22.533 2.244 6.769 1.00 0.00 H new ATOM 0 HB2 SER A 17 22.869 5.192 7.273 1.00 0.00 H new ATOM 0 HB3 SER A 17 24.021 4.405 6.212 1.00 0.00 H new ATOM 0 HG SER A 17 21.268 3.847 5.829 1.00 0.00 H new ATOM 227 N ALA A 18 24.267 1.498 8.672 1.00 0.00 N ATOM 228 CA ALA A 18 25.498 1.007 9.281 1.00 0.00 C ATOM 229 C ALA A 18 26.456 0.501 8.211 1.00 0.00 C ATOM 230 O ALA A 18 27.614 0.915 8.156 1.00 0.00 O ATOM 231 CB ALA A 18 25.180 -0.113 10.267 1.00 0.00 C ATOM 0 H ALA A 18 23.461 0.886 8.799 1.00 0.00 H new ATOM 0 HA ALA A 18 25.975 1.829 9.815 1.00 0.00 H new ATOM 0 HB1 ALA A 18 26.104 -0.474 10.718 1.00 0.00 H new ATOM 0 HB2 ALA A 18 24.520 0.266 11.047 1.00 0.00 H new ATOM 0 HB3 ALA A 18 24.688 -0.932 9.742 1.00 0.00 H new ATOM 237 N THR A 19 25.969 -0.400 7.362 1.00 0.00 N ATOM 238 CA THR A 19 26.792 -0.965 6.292 1.00 0.00 C ATOM 239 C THR A 19 26.658 -0.151 5.009 1.00 0.00 C ATOM 240 O THR A 19 27.008 -0.625 3.928 1.00 0.00 O ATOM 241 CB THR A 19 26.415 -2.431 6.045 1.00 0.00 C ATOM 242 OG1 THR A 19 27.443 -3.069 5.302 1.00 0.00 O ATOM 243 CG2 THR A 19 25.079 -2.567 5.302 1.00 0.00 C ATOM 0 H THR A 19 25.013 -0.755 7.392 1.00 0.00 H new ATOM 0 HA THR A 19 27.835 -0.923 6.607 1.00 0.00 H new ATOM 0 HB THR A 19 26.301 -2.911 7.017 1.00 0.00 H new ATOM 0 HG1 THR A 19 27.713 -2.494 4.556 1.00 0.00 H new ATOM 0 HG21 THR A 19 24.853 -3.622 5.149 1.00 0.00 H new ATOM 0 HG22 THR A 19 24.286 -2.108 5.892 1.00 0.00 H new ATOM 0 HG23 THR A 19 25.148 -2.067 4.336 1.00 0.00 H new ATOM 251 N GLU A 20 26.165 1.077 5.130 1.00 0.00 N ATOM 252 CA GLU A 20 26.009 1.949 3.978 1.00 0.00 C ATOM 253 C GLU A 20 27.276 2.771 3.753 1.00 0.00 C ATOM 254 O GLU A 20 27.379 3.510 2.775 1.00 0.00 O ATOM 255 CB GLU A 20 24.813 2.874 4.192 1.00 0.00 C ATOM 256 CG GLU A 20 23.720 2.650 3.146 1.00 0.00 C ATOM 257 CD GLU A 20 24.310 2.652 1.739 1.00 0.00 C ATOM 258 OE1 GLU A 20 24.409 3.742 1.136 1.00 0.00 O ATOM 259 OE2 GLU A 20 24.675 1.565 1.245 1.00 0.00 O ATOM 0 H GLU A 20 25.868 1.488 6.015 1.00 0.00 H new ATOM 0 HA GLU A 20 25.836 1.336 3.093 1.00 0.00 H new ATOM 0 HB2 GLU A 20 24.401 2.709 5.188 1.00 0.00 H new ATOM 0 HB3 GLU A 20 25.145 3.911 4.152 1.00 0.00 H new ATOM 0 HG2 GLU A 20 23.219 1.700 3.334 1.00 0.00 H new ATOM 0 HG3 GLU A 20 22.964 3.431 3.230 1.00 0.00 H new ATOM 266 N TYR A 21 28.237 2.640 4.663 1.00 0.00 N ATOM 267 CA TYR A 21 29.494 3.373 4.563 1.00 0.00 C ATOM 268 C TYR A 21 30.642 2.439 4.185 1.00 0.00 C ATOM 269 O TYR A 21 31.678 2.889 3.698 1.00 0.00 O ATOM 270 CB TYR A 21 29.799 4.059 5.889 1.00 0.00 C ATOM 271 CG TYR A 21 29.114 5.400 6.021 1.00 0.00 C ATOM 272 CD1 TYR A 21 29.712 6.543 5.510 1.00 0.00 C ATOM 273 CD2 TYR A 21 27.881 5.491 6.648 1.00 0.00 C ATOM 274 CE1 TYR A 21 29.077 7.769 5.629 1.00 0.00 C ATOM 275 CE2 TYR A 21 27.250 6.719 6.765 1.00 0.00 C ATOM 276 CZ TYR A 21 27.851 7.851 6.256 1.00 0.00 C ATOM 277 OH TYR A 21 27.222 9.069 6.371 1.00 0.00 O ATOM 0 H TYR A 21 28.168 2.032 5.479 1.00 0.00 H new ATOM 0 HA TYR A 21 29.392 4.125 3.780 1.00 0.00 H new ATOM 0 HB2 TYR A 21 29.485 3.413 6.709 1.00 0.00 H new ATOM 0 HB3 TYR A 21 30.876 4.195 5.984 1.00 0.00 H new ATOM 0 HD1 TYR A 21 30.672 6.477 5.020 1.00 0.00 H new ATOM 0 HD2 TYR A 21 27.412 4.603 7.046 1.00 0.00 H new ATOM 0 HE1 TYR A 21 29.541 8.659 5.231 1.00 0.00 H new ATOM 0 HE2 TYR A 21 26.290 6.789 7.254 1.00 0.00 H new ATOM 0 HH TYR A 21 26.368 8.953 6.837 1.00 0.00 H new ATOM 287 N ILE A 22 30.456 1.138 4.404 1.00 0.00 N ATOM 288 CA ILE A 22 31.485 0.156 4.074 1.00 0.00 C ATOM 289 C ILE A 22 31.377 -0.253 2.602 1.00 0.00 C ATOM 290 O ILE A 22 32.082 -1.148 2.138 1.00 0.00 O ATOM 291 CB ILE A 22 31.344 -1.072 4.995 1.00 0.00 C ATOM 292 CG1 ILE A 22 31.668 -0.706 6.467 1.00 0.00 C ATOM 293 CG2 ILE A 22 32.222 -2.240 4.513 1.00 0.00 C ATOM 294 CD1 ILE A 22 33.174 -0.673 6.759 1.00 0.00 C ATOM 0 H ILE A 22 29.607 0.742 4.806 1.00 0.00 H new ATOM 0 HA ILE A 22 32.468 0.600 4.230 1.00 0.00 H new ATOM 0 HB ILE A 22 30.305 -1.398 4.949 1.00 0.00 H new ATOM 0 HG12 ILE A 22 31.238 0.269 6.696 1.00 0.00 H new ATOM 0 HG13 ILE A 22 31.191 -1.429 7.129 1.00 0.00 H new ATOM 0 HG21 ILE A 22 32.099 -3.089 5.185 1.00 0.00 H new ATOM 0 HG22 ILE A 22 31.923 -2.528 3.505 1.00 0.00 H new ATOM 0 HG23 ILE A 22 33.267 -1.931 4.507 1.00 0.00 H new ATOM 0 HD11 ILE A 22 33.336 -0.411 7.805 1.00 0.00 H new ATOM 0 HD12 ILE A 22 33.605 -1.654 6.560 1.00 0.00 H new ATOM 0 HD13 ILE A 22 33.652 0.070 6.121 1.00 0.00 H new ATOM 306 N GLY A 23 30.494 0.400 1.863 1.00 0.00 N ATOM 307 CA GLY A 23 30.321 0.088 0.453 1.00 0.00 C ATOM 308 C GLY A 23 30.940 1.160 -0.448 1.00 0.00 C ATOM 309 O GLY A 23 30.885 1.047 -1.672 1.00 0.00 O ATOM 0 H GLY A 23 29.890 1.144 2.213 1.00 0.00 H new ATOM 0 HA2 GLY A 23 30.778 -0.877 0.236 1.00 0.00 H new ATOM 0 HA3 GLY A 23 29.258 -0.005 0.229 1.00 0.00 H new ATOM 313 N TYR A 24 31.525 2.201 0.150 1.00 0.00 N ATOM 314 CA TYR A 24 32.137 3.280 -0.624 1.00 0.00 C ATOM 315 C TYR A 24 33.444 3.747 0.021 1.00 0.00 C ATOM 316 O TYR A 24 34.449 3.916 -0.670 1.00 0.00 O ATOM 317 CB TYR A 24 31.152 4.440 -0.771 1.00 0.00 C ATOM 318 CG TYR A 24 29.718 3.964 -0.877 1.00 0.00 C ATOM 319 CD1 TYR A 24 29.339 3.208 -1.973 1.00 0.00 C ATOM 320 CD2 TYR A 24 28.784 4.265 0.109 1.00 0.00 C ATOM 321 CE1 TYR A 24 28.037 2.755 -2.088 1.00 0.00 C ATOM 322 CE2 TYR A 24 27.484 3.809 -0.011 1.00 0.00 C ATOM 323 CZ TYR A 24 27.116 3.057 -1.107 1.00 0.00 C ATOM 324 OH TYR A 24 25.821 2.607 -1.224 1.00 0.00 O ATOM 0 H TYR A 24 31.587 2.318 1.161 1.00 0.00 H new ATOM 0 HA TYR A 24 32.380 2.901 -1.617 1.00 0.00 H new ATOM 0 HB2 TYR A 24 31.249 5.107 0.085 1.00 0.00 H new ATOM 0 HB3 TYR A 24 31.407 5.020 -1.658 1.00 0.00 H new ATOM 0 HD1 TYR A 24 30.061 2.971 -2.740 1.00 0.00 H new ATOM 0 HD2 TYR A 24 29.074 4.854 0.967 1.00 0.00 H new ATOM 0 HE1 TYR A 24 27.742 2.166 -2.944 1.00 0.00 H new ATOM 0 HE2 TYR A 24 26.757 4.042 0.753 1.00 0.00 H new ATOM 0 HH TYR A 24 25.245 3.104 -0.606 1.00 0.00 H new ATOM 334 N ALA A 25 33.444 3.930 1.342 1.00 0.00 N ATOM 335 CA ALA A 25 34.650 4.345 2.050 1.00 0.00 C ATOM 336 C ALA A 25 35.572 3.147 2.259 1.00 0.00 C ATOM 337 O ALA A 25 36.689 3.289 2.758 1.00 0.00 O ATOM 338 CB ALA A 25 34.274 4.947 3.400 1.00 0.00 C ATOM 0 H ALA A 25 32.627 3.798 1.938 1.00 0.00 H new ATOM 0 HA ALA A 25 35.171 5.094 1.454 1.00 0.00 H new ATOM 0 HB1 ALA A 25 35.178 5.256 3.925 1.00 0.00 H new ATOM 0 HB2 ALA A 25 33.631 5.813 3.246 1.00 0.00 H new ATOM 0 HB3 ALA A 25 33.744 4.203 3.995 1.00 0.00 H new ATOM 344 N TRP A 26 35.092 1.963 1.880 1.00 0.00 N ATOM 345 CA TRP A 26 35.843 0.733 2.018 1.00 0.00 C ATOM 346 C TRP A 26 36.653 0.468 0.756 1.00 0.00 C ATOM 347 O TRP A 26 37.861 0.238 0.815 1.00 0.00 O ATOM 348 CB TRP A 26 34.843 -0.379 2.305 1.00 0.00 C ATOM 349 CG TRP A 26 35.167 -1.660 1.642 1.00 0.00 C ATOM 350 CD1 TRP A 26 34.435 -2.249 0.682 1.00 0.00 C ATOM 351 CD2 TRP A 26 36.324 -2.487 1.853 1.00 0.00 C ATOM 352 NE1 TRP A 26 35.037 -3.408 0.329 1.00 0.00 N ATOM 353 CE2 TRP A 26 36.193 -3.591 1.016 1.00 0.00 C ATOM 354 CE3 TRP A 26 37.439 -2.409 2.680 1.00 0.00 C ATOM 355 CZ2 TRP A 26 37.134 -4.607 0.978 1.00 0.00 C ATOM 356 CZ3 TRP A 26 38.393 -3.416 2.651 1.00 0.00 C ATOM 357 CH2 TRP A 26 38.239 -4.510 1.808 1.00 0.00 C ATOM 0 H TRP A 26 34.167 1.838 1.468 1.00 0.00 H new ATOM 0 HA TRP A 26 36.560 0.794 2.837 1.00 0.00 H new ATOM 0 HB2 TRP A 26 34.793 -0.541 3.382 1.00 0.00 H new ATOM 0 HB3 TRP A 26 33.853 -0.055 1.985 1.00 0.00 H new ATOM 0 HD1 TRP A 26 33.518 -1.862 0.262 1.00 0.00 H new ATOM 0 HE1 TRP A 26 34.670 -4.060 -0.364 1.00 0.00 H new ATOM 0 HE3 TRP A 26 37.562 -1.566 3.344 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 37.009 -5.453 0.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 39.262 -3.349 3.289 1.00 0.00 H new ATOM 0 HH2 TRP A 26 38.986 -5.290 1.800 1.00 0.00 H new ATOM 368 N ALA A 27 35.978 0.486 -0.380 1.00 0.00 N ATOM 369 CA ALA A 27 36.633 0.234 -1.647 1.00 0.00 C ATOM 370 C ALA A 27 37.787 1.209 -1.844 1.00 0.00 C ATOM 371 O ALA A 27 38.918 0.799 -2.105 1.00 0.00 O ATOM 372 CB ALA A 27 35.628 0.361 -2.789 1.00 0.00 C ATOM 0 H ALA A 27 34.978 0.673 -0.449 1.00 0.00 H new ATOM 0 HA ALA A 27 37.032 -0.780 -1.644 1.00 0.00 H new ATOM 0 HB1 ALA A 27 36.129 0.170 -3.738 1.00 0.00 H new ATOM 0 HB2 ALA A 27 34.826 -0.364 -2.650 1.00 0.00 H new ATOM 0 HB3 ALA A 27 35.210 1.368 -2.796 1.00 0.00 H new ATOM 378 N MET A 28 37.497 2.499 -1.711 1.00 0.00 N ATOM 379 CA MET A 28 38.518 3.532 -1.870 1.00 0.00 C ATOM 380 C MET A 28 39.715 3.217 -0.982 1.00 0.00 C ATOM 381 O MET A 28 40.858 3.510 -1.334 1.00 0.00 O ATOM 382 CB MET A 28 37.944 4.910 -1.500 1.00 0.00 C ATOM 383 CG MET A 28 37.814 5.849 -2.714 1.00 0.00 C ATOM 384 SD MET A 28 37.130 5.033 -4.169 1.00 0.00 S ATOM 385 CE MET A 28 37.025 6.414 -5.316 1.00 0.00 C ATOM 0 H MET A 28 36.566 2.855 -1.494 1.00 0.00 H new ATOM 0 HA MET A 28 38.838 3.552 -2.912 1.00 0.00 H new ATOM 0 HB2 MET A 28 36.964 4.779 -1.042 1.00 0.00 H new ATOM 0 HB3 MET A 28 38.586 5.377 -0.753 1.00 0.00 H new ATOM 0 HG2 MET A 28 37.179 6.694 -2.446 1.00 0.00 H new ATOM 0 HG3 MET A 28 38.796 6.254 -2.960 1.00 0.00 H new ATOM 0 HE1 MET A 28 36.618 6.068 -6.266 1.00 0.00 H new ATOM 0 HE2 MET A 28 36.373 7.183 -4.901 1.00 0.00 H new ATOM 0 HE3 MET A 28 38.020 6.830 -5.477 1.00 0.00 H new ATOM 395 N VAL A 29 39.443 2.611 0.169 1.00 0.00 N ATOM 396 CA VAL A 29 40.491 2.243 1.113 1.00 0.00 C ATOM 397 C VAL A 29 41.384 1.168 0.490 1.00 0.00 C ATOM 398 O VAL A 29 42.599 1.165 0.688 1.00 0.00 O ATOM 399 CB VAL A 29 39.839 1.781 2.437 1.00 0.00 C ATOM 400 CG1 VAL A 29 40.472 0.509 3.013 1.00 0.00 C ATOM 401 CG2 VAL A 29 39.901 2.904 3.468 1.00 0.00 C ATOM 0 H VAL A 29 38.501 2.364 0.471 1.00 0.00 H new ATOM 0 HA VAL A 29 41.127 3.098 1.340 1.00 0.00 H new ATOM 0 HB VAL A 29 38.802 1.538 2.206 1.00 0.00 H new ATOM 0 HG11 VAL A 29 39.968 0.240 3.941 1.00 0.00 H new ATOM 0 HG12 VAL A 29 40.370 -0.305 2.296 1.00 0.00 H new ATOM 0 HG13 VAL A 29 41.529 0.687 3.212 1.00 0.00 H new ATOM 0 HG21 VAL A 29 39.440 2.570 4.398 1.00 0.00 H new ATOM 0 HG22 VAL A 29 40.942 3.170 3.654 1.00 0.00 H new ATOM 0 HG23 VAL A 29 39.366 3.775 3.090 1.00 0.00 H new ATOM 411 N VAL A 30 40.771 0.263 -0.264 1.00 0.00 N ATOM 412 CA VAL A 30 41.497 -0.810 -0.916 1.00 0.00 C ATOM 413 C VAL A 30 42.469 -0.240 -1.946 1.00 0.00 C ATOM 414 O VAL A 30 43.507 -0.837 -2.228 1.00 0.00 O ATOM 415 CB VAL A 30 40.500 -1.752 -1.584 1.00 0.00 C ATOM 416 CG1 VAL A 30 41.225 -2.819 -2.384 1.00 0.00 C ATOM 417 CG2 VAL A 30 39.593 -2.395 -0.539 1.00 0.00 C ATOM 0 H VAL A 30 39.766 0.255 -0.437 1.00 0.00 H new ATOM 0 HA VAL A 30 42.075 -1.364 -0.176 1.00 0.00 H new ATOM 0 HB VAL A 30 39.883 -1.170 -2.268 1.00 0.00 H new ATOM 0 HG11 VAL A 30 40.496 -3.481 -2.852 1.00 0.00 H new ATOM 0 HG12 VAL A 30 41.833 -2.345 -3.155 1.00 0.00 H new ATOM 0 HG13 VAL A 30 41.867 -3.398 -1.720 1.00 0.00 H new ATOM 0 HG21 VAL A 30 38.888 -3.064 -1.032 1.00 0.00 H new ATOM 0 HG22 VAL A 30 40.198 -2.962 0.168 1.00 0.00 H new ATOM 0 HG23 VAL A 30 39.045 -1.618 -0.006 1.00 0.00 H new ATOM 427 N VAL A 31 42.125 0.918 -2.503 1.00 0.00 N ATOM 428 CA VAL A 31 42.963 1.570 -3.495 1.00 0.00 C ATOM 429 C VAL A 31 44.136 2.269 -2.822 1.00 0.00 C ATOM 430 O VAL A 31 45.191 2.462 -3.427 1.00 0.00 O ATOM 431 CB VAL A 31 42.123 2.569 -4.283 1.00 0.00 C ATOM 432 CG1 VAL A 31 42.990 3.358 -5.252 1.00 0.00 C ATOM 433 CG2 VAL A 31 41.007 1.849 -5.035 1.00 0.00 C ATOM 0 H VAL A 31 41.267 1.423 -2.280 1.00 0.00 H new ATOM 0 HA VAL A 31 43.364 0.822 -4.178 1.00 0.00 H new ATOM 0 HB VAL A 31 41.675 3.269 -3.578 1.00 0.00 H new ATOM 0 HG11 VAL A 31 42.369 4.064 -5.803 1.00 0.00 H new ATOM 0 HG12 VAL A 31 43.754 3.902 -4.697 1.00 0.00 H new ATOM 0 HG13 VAL A 31 43.469 2.673 -5.952 1.00 0.00 H new ATOM 0 HG21 VAL A 31 40.416 2.576 -5.593 1.00 0.00 H new ATOM 0 HG22 VAL A 31 41.441 1.127 -5.727 1.00 0.00 H new ATOM 0 HG23 VAL A 31 40.365 1.329 -4.324 1.00 0.00 H new ATOM 443 N ILE A 32 43.943 2.641 -1.567 1.00 0.00 N ATOM 444 CA ILE A 32 44.981 3.317 -0.795 1.00 0.00 C ATOM 445 C ILE A 32 45.914 2.292 -0.159 1.00 0.00 C ATOM 446 O ILE A 32 47.078 2.582 0.114 1.00 0.00 O ATOM 447 CB ILE A 32 44.344 4.187 0.285 1.00 0.00 C ATOM 448 CG1 ILE A 32 43.448 5.251 -0.345 1.00 0.00 C ATOM 449 CG2 ILE A 32 45.413 4.842 1.154 1.00 0.00 C ATOM 450 CD1 ILE A 32 42.753 6.092 0.721 1.00 0.00 C ATOM 0 H ILE A 32 43.074 2.487 -1.056 1.00 0.00 H new ATOM 0 HA ILE A 32 45.561 3.952 -1.464 1.00 0.00 H new ATOM 0 HB ILE A 32 43.732 3.546 0.919 1.00 0.00 H new ATOM 0 HG12 ILE A 32 44.045 5.897 -0.989 1.00 0.00 H new ATOM 0 HG13 ILE A 32 42.701 4.772 -0.978 1.00 0.00 H new ATOM 0 HG21 ILE A 32 44.935 5.457 1.917 1.00 0.00 H new ATOM 0 HG22 ILE A 32 46.014 4.070 1.634 1.00 0.00 H new ATOM 0 HG23 ILE A 32 46.054 5.467 0.533 1.00 0.00 H new ATOM 0 HD11 ILE A 32 42.123 6.840 0.240 1.00 0.00 H new ATOM 0 HD12 ILE A 32 42.137 5.448 1.349 1.00 0.00 H new ATOM 0 HD13 ILE A 32 43.502 6.590 1.337 1.00 0.00 H new ATOM 462 N VAL A 33 45.394 1.090 0.073 1.00 0.00 N ATOM 463 CA VAL A 33 46.164 0.019 0.671 1.00 0.00 C ATOM 464 C VAL A 33 47.127 -0.571 -0.357 1.00 0.00 C ATOM 465 O VAL A 33 48.202 -1.055 -0.005 1.00 0.00 O ATOM 466 CB VAL A 33 45.196 -1.044 1.188 1.00 0.00 C ATOM 467 CG1 VAL A 33 45.933 -2.316 1.567 1.00 0.00 C ATOM 468 CG2 VAL A 33 44.406 -0.511 2.381 1.00 0.00 C ATOM 0 H VAL A 33 44.431 0.838 -0.149 1.00 0.00 H new ATOM 0 HA VAL A 33 46.758 0.400 1.502 1.00 0.00 H new ATOM 0 HB VAL A 33 44.499 -1.284 0.385 1.00 0.00 H new ATOM 0 HG11 VAL A 33 45.220 -3.055 1.932 1.00 0.00 H new ATOM 0 HG12 VAL A 33 46.450 -2.711 0.693 1.00 0.00 H new ATOM 0 HG13 VAL A 33 46.659 -2.096 2.349 1.00 0.00 H new ATOM 0 HG21 VAL A 33 43.721 -1.281 2.737 1.00 0.00 H new ATOM 0 HG22 VAL A 33 45.094 -0.239 3.181 1.00 0.00 H new ATOM 0 HG23 VAL A 33 43.838 0.368 2.078 1.00 0.00 H new ATOM 478 N GLY A 34 46.736 -0.528 -1.627 1.00 0.00 N ATOM 479 CA GLY A 34 47.568 -1.058 -2.702 1.00 0.00 C ATOM 480 C GLY A 34 48.754 -0.143 -2.959 1.00 0.00 C ATOM 481 O GLY A 34 49.906 -0.562 -2.842 1.00 0.00 O ATOM 0 H GLY A 34 45.849 -0.132 -1.937 1.00 0.00 H new ATOM 0 HA2 GLY A 34 47.921 -2.055 -2.439 1.00 0.00 H new ATOM 0 HA3 GLY A 34 46.976 -1.160 -3.612 1.00 0.00 H new ATOM 485 N ALA A 35 48.473 1.114 -3.297 1.00 0.00 N ATOM 486 CA ALA A 35 49.531 2.091 -3.553 1.00 0.00 C ATOM 487 C ALA A 35 50.550 2.048 -2.420 1.00 0.00 C ATOM 488 O ALA A 35 51.732 2.332 -2.617 1.00 0.00 O ATOM 489 CB ALA A 35 48.932 3.490 -3.668 1.00 0.00 C ATOM 0 H ALA A 35 47.526 1.479 -3.400 1.00 0.00 H new ATOM 0 HA ALA A 35 50.029 1.846 -4.491 1.00 0.00 H new ATOM 0 HB1 ALA A 35 49.727 4.211 -3.859 1.00 0.00 H new ATOM 0 HB2 ALA A 35 48.216 3.513 -4.490 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.425 3.746 -2.738 1.00 0.00 H new ATOM 495 N THR A 36 50.077 1.671 -1.237 1.00 0.00 N ATOM 496 CA THR A 36 50.926 1.559 -0.059 1.00 0.00 C ATOM 497 C THR A 36 51.904 0.404 -0.243 1.00 0.00 C ATOM 498 O THR A 36 53.083 0.515 0.094 1.00 0.00 O ATOM 499 CB THR A 36 50.047 1.333 1.172 1.00 0.00 C ATOM 500 OG1 THR A 36 49.293 2.504 1.447 1.00 0.00 O ATOM 501 CG2 THR A 36 50.879 0.954 2.391 1.00 0.00 C ATOM 0 H THR A 36 49.099 1.436 -1.069 1.00 0.00 H new ATOM 0 HA THR A 36 51.498 2.477 0.079 1.00 0.00 H new ATOM 0 HB THR A 36 49.372 0.505 0.956 1.00 0.00 H new ATOM 0 HG1 THR A 36 48.570 2.589 0.791 1.00 0.00 H new ATOM 0 HG21 THR A 36 50.222 0.801 3.247 1.00 0.00 H new ATOM 0 HG22 THR A 36 51.427 0.035 2.186 1.00 0.00 H new ATOM 0 HG23 THR A 36 51.584 1.755 2.614 1.00 0.00 H new ATOM 509 N ILE A 37 51.406 -0.703 -0.787 1.00 0.00 N ATOM 510 CA ILE A 37 52.234 -1.880 -1.026 1.00 0.00 C ATOM 511 C ILE A 37 53.382 -1.522 -1.964 1.00 0.00 C ATOM 512 O ILE A 37 54.467 -2.096 -1.883 1.00 0.00 O ATOM 513 CB ILE A 37 51.382 -2.999 -1.628 1.00 0.00 C ATOM 514 CG1 ILE A 37 50.324 -3.456 -0.629 1.00 0.00 C ATOM 515 CG2 ILE A 37 52.245 -4.181 -2.061 1.00 0.00 C ATOM 516 CD1 ILE A 37 49.499 -4.616 -1.182 1.00 0.00 C ATOM 0 H ILE A 37 50.432 -0.809 -1.071 1.00 0.00 H new ATOM 0 HA ILE A 37 52.650 -2.227 -0.080 1.00 0.00 H new ATOM 0 HB ILE A 37 50.886 -2.602 -2.514 1.00 0.00 H new ATOM 0 HG12 ILE A 37 50.806 -3.761 0.300 1.00 0.00 H new ATOM 0 HG13 ILE A 37 49.665 -2.622 -0.387 1.00 0.00 H new ATOM 0 HG21 ILE A 37 51.610 -4.959 -2.485 1.00 0.00 H new ATOM 0 HG22 ILE A 37 52.964 -3.851 -2.811 1.00 0.00 H new ATOM 0 HG23 ILE A 37 52.778 -4.578 -1.197 1.00 0.00 H new ATOM 0 HD11 ILE A 37 48.755 -4.917 -0.445 1.00 0.00 H new ATOM 0 HD12 ILE A 37 48.997 -4.302 -2.097 1.00 0.00 H new ATOM 0 HD13 ILE A 37 50.156 -5.458 -1.399 1.00 0.00 H new ATOM 528 N GLY A 38 53.133 -0.564 -2.850 1.00 0.00 N ATOM 529 CA GLY A 38 54.142 -0.118 -3.804 1.00 0.00 C ATOM 530 C GLY A 38 55.301 0.546 -3.088 1.00 0.00 C ATOM 531 O GLY A 38 56.419 0.031 -3.077 1.00 0.00 O ATOM 0 H GLY A 38 52.238 -0.080 -2.927 1.00 0.00 H new ATOM 0 HA2 GLY A 38 54.504 -0.968 -4.382 1.00 0.00 H new ATOM 0 HA3 GLY A 38 53.697 0.581 -4.511 1.00 0.00 H new ATOM 535 N ILE A 39 55.026 1.696 -2.496 1.00 0.00 N ATOM 536 CA ILE A 39 56.042 2.446 -1.777 1.00 0.00 C ATOM 537 C ILE A 39 56.744 1.553 -0.760 1.00 0.00 C ATOM 538 O ILE A 39 57.958 1.644 -0.580 1.00 0.00 O ATOM 539 CB ILE A 39 55.408 3.643 -1.077 1.00 0.00 C ATOM 540 CG1 ILE A 39 54.707 4.553 -2.085 1.00 0.00 C ATOM 541 CG2 ILE A 39 56.467 4.424 -0.321 1.00 0.00 C ATOM 542 CD1 ILE A 39 53.298 4.913 -1.622 1.00 0.00 C ATOM 0 H ILE A 39 54.104 2.132 -2.499 1.00 0.00 H new ATOM 0 HA ILE A 39 56.783 2.805 -2.492 1.00 0.00 H new ATOM 0 HB ILE A 39 54.664 3.274 -0.372 1.00 0.00 H new ATOM 0 HG12 ILE A 39 55.290 5.463 -2.223 1.00 0.00 H new ATOM 0 HG13 ILE A 39 54.658 4.056 -3.054 1.00 0.00 H new ATOM 0 HG21 ILE A 39 56.005 5.277 0.176 1.00 0.00 H new ATOM 0 HG22 ILE A 39 56.932 3.779 0.424 1.00 0.00 H new ATOM 0 HG23 ILE A 39 57.226 4.778 -1.019 1.00 0.00 H new ATOM 0 HD11 ILE A 39 52.827 5.561 -2.361 1.00 0.00 H new ATOM 0 HD12 ILE A 39 52.709 4.003 -1.509 1.00 0.00 H new ATOM 0 HD13 ILE A 39 53.351 5.432 -0.665 1.00 0.00 H new ATOM 554 N LYS A 40 55.980 0.688 -0.099 1.00 0.00 N ATOM 555 CA LYS A 40 56.539 -0.215 0.889 1.00 0.00 C ATOM 556 C LYS A 40 57.636 -1.063 0.260 1.00 0.00 C ATOM 557 O LYS A 40 58.717 -1.216 0.827 1.00 0.00 O ATOM 558 CB LYS A 40 55.439 -1.109 1.441 1.00 0.00 C ATOM 559 CG LYS A 40 55.743 -1.527 2.869 1.00 0.00 C ATOM 560 CD LYS A 40 54.955 -0.676 3.860 1.00 0.00 C ATOM 561 CE LYS A 40 55.634 0.673 4.121 1.00 0.00 C ATOM 562 NZ LYS A 40 57.099 0.512 4.351 1.00 0.00 N ATOM 0 H LYS A 40 54.973 0.597 -0.233 1.00 0.00 H new ATOM 0 HA LYS A 40 56.971 0.366 1.703 1.00 0.00 H new ATOM 0 HB2 LYS A 40 54.486 -0.581 1.408 1.00 0.00 H new ATOM 0 HB3 LYS A 40 55.336 -1.994 0.813 1.00 0.00 H new ATOM 0 HG2 LYS A 40 55.493 -2.579 3.006 1.00 0.00 H new ATOM 0 HG3 LYS A 40 56.811 -1.425 3.063 1.00 0.00 H new ATOM 0 HD2 LYS A 40 53.949 -0.508 3.475 1.00 0.00 H new ATOM 0 HD3 LYS A 40 54.850 -1.217 4.800 1.00 0.00 H new ATOM 0 HE2 LYS A 40 55.469 1.335 3.271 1.00 0.00 H new ATOM 0 HE3 LYS A 40 55.178 1.149 4.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 57.422 1.220 5.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 57.290 -0.442 4.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 57.608 0.646 3.454 1.00 0.00 H new ATOM 576 N LEU A 41 57.350 -1.606 -0.917 1.00 0.00 N ATOM 577 CA LEU A 41 58.313 -2.435 -1.632 1.00 0.00 C ATOM 578 C LEU A 41 59.622 -1.675 -1.809 1.00 0.00 C ATOM 579 O LEU A 41 60.700 -2.267 -1.819 1.00 0.00 O ATOM 580 CB LEU A 41 57.747 -2.827 -2.996 1.00 0.00 C ATOM 581 CG LEU A 41 56.788 -4.016 -2.892 1.00 0.00 C ATOM 582 CD1 LEU A 41 56.287 -4.415 -4.278 1.00 0.00 C ATOM 583 CD2 LEU A 41 57.450 -5.211 -2.203 1.00 0.00 C ATOM 0 H LEU A 41 56.458 -1.487 -1.397 1.00 0.00 H new ATOM 0 HA LEU A 41 58.505 -3.339 -1.054 1.00 0.00 H new ATOM 0 HB2 LEU A 41 57.224 -1.975 -3.431 1.00 0.00 H new ATOM 0 HB3 LEU A 41 58.565 -3.078 -3.671 1.00 0.00 H new ATOM 0 HG LEU A 41 55.939 -3.707 -2.282 1.00 0.00 H new ATOM 0 HD11 LEU A 41 55.606 -5.262 -4.189 1.00 0.00 H new ATOM 0 HD12 LEU A 41 55.763 -3.574 -4.731 1.00 0.00 H new ATOM 0 HD13 LEU A 41 57.134 -4.695 -4.904 1.00 0.00 H new ATOM 0 HD21 LEU A 41 56.741 -6.037 -2.146 1.00 0.00 H new ATOM 0 HD22 LEU A 41 58.324 -5.522 -2.775 1.00 0.00 H new ATOM 0 HD23 LEU A 41 57.757 -4.927 -1.197 1.00 0.00 H new ATOM 595 N PHE A 42 59.517 -0.358 -1.948 1.00 0.00 N ATOM 596 CA PHE A 42 60.688 0.494 -2.125 1.00 0.00 C ATOM 597 C PHE A 42 61.527 0.525 -0.852 1.00 0.00 C ATOM 598 O PHE A 42 62.730 0.265 -0.882 1.00 0.00 O ATOM 599 CB PHE A 42 60.246 1.909 -2.493 1.00 0.00 C ATOM 600 CG PHE A 42 61.325 2.699 -3.190 1.00 0.00 C ATOM 601 CD1 PHE A 42 61.488 2.587 -4.561 1.00 0.00 C ATOM 602 CD2 PHE A 42 62.150 3.539 -2.462 1.00 0.00 C ATOM 603 CE1 PHE A 42 62.475 3.313 -5.204 1.00 0.00 C ATOM 604 CE2 PHE A 42 63.139 4.266 -3.105 1.00 0.00 C ATOM 605 CZ PHE A 42 63.301 4.153 -4.476 1.00 0.00 C ATOM 0 H PHE A 42 58.629 0.145 -1.941 1.00 0.00 H new ATOM 0 HA PHE A 42 61.298 0.085 -2.930 1.00 0.00 H new ATOM 0 HB2 PHE A 42 59.369 1.854 -3.138 1.00 0.00 H new ATOM 0 HB3 PHE A 42 59.944 2.436 -1.588 1.00 0.00 H new ATOM 0 HD1 PHE A 42 60.844 1.932 -5.129 1.00 0.00 H new ATOM 0 HD2 PHE A 42 62.023 3.628 -1.393 1.00 0.00 H new ATOM 0 HE1 PHE A 42 62.601 3.225 -6.273 1.00 0.00 H new ATOM 0 HE2 PHE A 42 63.783 4.921 -2.537 1.00 0.00 H new ATOM 0 HZ PHE A 42 64.072 4.720 -4.977 1.00 0.00 H new ATOM 615 N LYS A 43 60.887 0.855 0.265 1.00 0.00 N ATOM 616 CA LYS A 43 61.565 0.937 1.552 1.00 0.00 C ATOM 617 C LYS A 43 62.121 -0.415 1.995 1.00 0.00 C ATOM 618 O LYS A 43 62.938 -0.482 2.911 1.00 0.00 O ATOM 619 CB LYS A 43 60.587 1.461 2.581 1.00 0.00 C ATOM 620 CG LYS A 43 60.247 2.909 2.260 1.00 0.00 C ATOM 621 CD LYS A 43 60.872 3.886 3.274 1.00 0.00 C ATOM 622 CE LYS A 43 60.649 5.356 2.897 1.00 0.00 C ATOM 623 NZ LYS A 43 60.304 5.518 1.453 1.00 0.00 N ATOM 0 H LYS A 43 59.891 1.072 0.303 1.00 0.00 H new ATOM 0 HA LYS A 43 62.414 1.613 1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 43 59.682 0.854 2.581 1.00 0.00 H new ATOM 0 HB3 LYS A 43 61.019 1.389 3.579 1.00 0.00 H new ATOM 0 HG2 LYS A 43 60.601 3.151 1.258 1.00 0.00 H new ATOM 0 HG3 LYS A 43 59.164 3.035 2.255 1.00 0.00 H new ATOM 0 HD2 LYS A 43 60.447 3.700 4.260 1.00 0.00 H new ATOM 0 HD3 LYS A 43 61.942 3.692 3.346 1.00 0.00 H new ATOM 0 HE2 LYS A 43 59.848 5.770 3.510 1.00 0.00 H new ATOM 0 HE3 LYS A 43 61.549 5.928 3.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 60.245 6.530 1.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 61.039 5.071 0.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 59.387 5.065 1.262 1.00 0.00 H new ATOM 637 N LYS A 44 61.670 -1.492 1.357 1.00 0.00 N ATOM 638 CA LYS A 44 62.127 -2.834 1.715 1.00 0.00 C ATOM 639 C LYS A 44 63.360 -3.217 0.900 1.00 0.00 C ATOM 640 O LYS A 44 64.254 -3.901 1.397 1.00 0.00 O ATOM 641 CB LYS A 44 60.996 -3.846 1.475 1.00 0.00 C ATOM 642 CG LYS A 44 60.921 -4.941 2.549 1.00 0.00 C ATOM 643 CD LYS A 44 62.026 -6.023 2.323 1.00 0.00 C ATOM 644 CE LYS A 44 62.217 -6.911 3.566 1.00 0.00 C ATOM 645 NZ LYS A 44 61.954 -6.148 4.820 1.00 0.00 N ATOM 0 H LYS A 44 60.993 -1.464 0.594 1.00 0.00 H new ATOM 0 HA LYS A 44 62.399 -2.843 2.770 1.00 0.00 H new ATOM 0 HB2 LYS A 44 60.045 -3.315 1.440 1.00 0.00 H new ATOM 0 HB3 LYS A 44 61.136 -4.312 0.500 1.00 0.00 H new ATOM 0 HG2 LYS A 44 61.040 -4.495 3.537 1.00 0.00 H new ATOM 0 HG3 LYS A 44 59.937 -5.410 2.527 1.00 0.00 H new ATOM 0 HD2 LYS A 44 61.757 -6.645 1.469 1.00 0.00 H new ATOM 0 HD3 LYS A 44 62.969 -5.534 2.077 1.00 0.00 H new ATOM 0 HE2 LYS A 44 61.545 -7.768 3.511 1.00 0.00 H new ATOM 0 HE3 LYS A 44 63.234 -7.304 3.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 62.328 -6.677 5.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 62.421 -5.220 4.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 60.929 -6.014 4.936 1.00 0.00 H new ATOM 659 N PHE A 45 63.406 -2.771 -0.353 1.00 0.00 N ATOM 660 CA PHE A 45 64.529 -3.063 -1.235 1.00 0.00 C ATOM 661 C PHE A 45 65.648 -2.055 -1.025 1.00 0.00 C ATOM 662 O PHE A 45 66.818 -2.350 -1.274 1.00 0.00 O ATOM 663 CB PHE A 45 64.067 -3.008 -2.685 1.00 0.00 C ATOM 664 CG PHE A 45 63.592 -4.356 -3.205 1.00 0.00 C ATOM 665 CD1 PHE A 45 64.519 -5.322 -3.586 1.00 0.00 C ATOM 666 CD2 PHE A 45 62.232 -4.635 -3.302 1.00 0.00 C ATOM 667 CE1 PHE A 45 64.088 -6.551 -4.057 1.00 0.00 C ATOM 668 CE2 PHE A 45 61.808 -5.867 -3.775 1.00 0.00 C ATOM 669 CZ PHE A 45 62.734 -6.822 -4.152 1.00 0.00 C ATOM 0 H PHE A 45 62.674 -2.204 -0.780 1.00 0.00 H new ATOM 0 HA PHE A 45 64.904 -4.060 -1.003 1.00 0.00 H new ATOM 0 HB2 PHE A 45 63.258 -2.283 -2.776 1.00 0.00 H new ATOM 0 HB3 PHE A 45 64.886 -2.651 -3.309 1.00 0.00 H new ATOM 0 HD1 PHE A 45 65.576 -5.113 -3.514 1.00 0.00 H new ATOM 0 HD2 PHE A 45 61.506 -3.891 -3.008 1.00 0.00 H new ATOM 0 HE1 PHE A 45 64.809 -7.299 -4.351 1.00 0.00 H new ATOM 0 HE2 PHE A 45 60.752 -6.081 -3.849 1.00 0.00 H new ATOM 0 HZ PHE A 45 62.400 -7.781 -4.521 1.00 0.00 H new ATOM 679 N THR A 46 65.285 -0.862 -0.578 1.00 0.00 N ATOM 680 CA THR A 46 66.246 0.198 -0.349 1.00 0.00 C ATOM 681 C THR A 46 66.782 0.156 1.081 1.00 0.00 C ATOM 682 O THR A 46 67.806 0.767 1.383 1.00 0.00 O ATOM 683 CB THR A 46 65.575 1.533 -0.630 1.00 0.00 C ATOM 684 OG1 THR A 46 64.571 1.785 0.341 1.00 0.00 O ATOM 685 CG2 THR A 46 64.966 1.538 -2.030 1.00 0.00 C ATOM 0 H THR A 46 64.321 -0.606 -0.366 1.00 0.00 H new ATOM 0 HA THR A 46 67.096 0.064 -1.018 1.00 0.00 H new ATOM 0 HB THR A 46 66.326 2.321 -0.576 1.00 0.00 H new ATOM 0 HG1 THR A 46 63.742 1.333 0.079 1.00 0.00 H new ATOM 0 HG21 THR A 46 64.489 2.500 -2.216 1.00 0.00 H new ATOM 0 HG22 THR A 46 65.750 1.373 -2.769 1.00 0.00 H new ATOM 0 HG23 THR A 46 64.223 0.744 -2.106 1.00 0.00 H new ATOM 693 N SER A 47 66.092 -0.569 1.958 1.00 0.00 N ATOM 694 CA SER A 47 66.512 -0.687 3.350 1.00 0.00 C ATOM 695 C SER A 47 67.486 -1.851 3.523 1.00 0.00 C ATOM 696 O SER A 47 68.192 -1.932 4.528 1.00 0.00 O ATOM 697 CB SER A 47 65.297 -0.891 4.247 1.00 0.00 C ATOM 698 OG SER A 47 64.617 0.340 4.445 1.00 0.00 O ATOM 0 H SER A 47 65.241 -1.083 1.729 1.00 0.00 H new ATOM 0 HA SER A 47 67.018 0.235 3.636 1.00 0.00 H new ATOM 0 HB2 SER A 47 64.622 -1.618 3.796 1.00 0.00 H new ATOM 0 HB3 SER A 47 65.610 -1.300 5.208 1.00 0.00 H new ATOM 0 HG SER A 47 63.878 0.412 3.806 1.00 0.00 H new ATOM 704 N LYS A 48 67.518 -2.757 2.542 1.00 0.00 N ATOM 705 CA LYS A 48 68.402 -3.920 2.588 1.00 0.00 C ATOM 706 C LYS A 48 69.796 -3.530 3.078 1.00 0.00 C ATOM 707 O LYS A 48 70.266 -4.038 4.094 1.00 0.00 O ATOM 708 CB LYS A 48 68.502 -4.556 1.197 1.00 0.00 C ATOM 709 CG LYS A 48 67.356 -5.534 0.921 1.00 0.00 C ATOM 710 CD LYS A 48 67.704 -6.946 1.402 1.00 0.00 C ATOM 711 CE LYS A 48 66.480 -7.691 1.940 1.00 0.00 C ATOM 712 NZ LYS A 48 66.772 -9.143 2.119 1.00 0.00 N ATOM 0 H LYS A 48 66.939 -2.705 1.704 1.00 0.00 H new ATOM 0 HA LYS A 48 67.980 -4.641 3.289 1.00 0.00 H new ATOM 0 HB2 LYS A 48 68.497 -3.772 0.440 1.00 0.00 H new ATOM 0 HB3 LYS A 48 69.453 -5.080 1.107 1.00 0.00 H new ATOM 0 HG2 LYS A 48 66.452 -5.189 1.422 1.00 0.00 H new ATOM 0 HG3 LYS A 48 67.141 -5.554 -0.147 1.00 0.00 H new ATOM 0 HD2 LYS A 48 68.139 -7.512 0.578 1.00 0.00 H new ATOM 0 HD3 LYS A 48 68.463 -6.886 2.182 1.00 0.00 H new ATOM 0 HE2 LYS A 48 66.176 -7.258 2.893 1.00 0.00 H new ATOM 0 HE3 LYS A 48 65.643 -7.567 1.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 65.926 -9.625 2.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 67.039 -9.559 1.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 67.555 -9.259 2.794 1.00 0.00 H new ATOM 726 N ALA A 49 70.448 -2.628 2.349 1.00 0.00 N ATOM 727 CA ALA A 49 71.787 -2.168 2.707 1.00 0.00 C ATOM 728 C ALA A 49 72.736 -3.353 2.883 1.00 0.00 C ATOM 729 O ALA A 49 73.421 -3.753 1.942 1.00 0.00 O ATOM 730 CB ALA A 49 71.731 -1.341 3.987 1.00 0.00 C ATOM 0 H ALA A 49 70.069 -2.200 1.504 1.00 0.00 H new ATOM 0 HA ALA A 49 72.166 -1.543 1.898 1.00 0.00 H new ATOM 0 HB1 ALA A 49 72.734 -1.003 4.246 1.00 0.00 H new ATOM 0 HB2 ALA A 49 71.085 -0.477 3.834 1.00 0.00 H new ATOM 0 HB3 ALA A 49 71.334 -1.952 4.798 1.00 0.00 H new ATOM 736 N SER A 50 72.776 -3.912 4.091 1.00 0.00 N ATOM 737 CA SER A 50 73.644 -5.049 4.382 1.00 0.00 C ATOM 738 C SER A 50 75.071 -4.759 3.936 1.00 0.00 C ATOM 739 O SER A 50 75.784 -5.715 3.563 1.00 0.00 O ATOM 740 CB SER A 50 73.123 -6.297 3.676 1.00 0.00 C ATOM 741 OG SER A 50 73.703 -7.462 4.244 1.00 0.00 O ATOM 742 OXT SER A 50 75.475 -3.578 3.962 1.00 0.00 O ATOM 0 H SER A 50 72.217 -3.595 4.883 1.00 0.00 H new ATOM 0 HA SER A 50 73.643 -5.220 5.459 1.00 0.00 H new ATOM 0 HB2 SER A 50 72.037 -6.345 3.761 1.00 0.00 H new ATOM 0 HB3 SER A 50 73.358 -6.247 2.613 1.00 0.00 H new ATOM 0 HG SER A 50 74.680 -7.383 4.227 1.00 0.00 H new TER 748 SER A 50