USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 629 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 7 THR OG1 : rot 180:sc= -0.396 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -160:sc= 0 (180deg=-0.108) USER MOD Single : A 1 MET N :NH3+ 177:sc= 1.31 (180deg=1.22) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 165:sc= 0.971 (180deg=0.419) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -67:sc= 0.154 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.543 USER MOD Single : A 25 ASN : amide:sc= -0.0213 X(o=-0.021,f=-0.32) USER MOD Single : A 27 LYS NZ :NH3+ -174:sc= 1.22 (180deg=1.12) USER MOD Single : A 29 LYS NZ :NH3+ 139:sc= 1.32 (180deg=0.71) USER MOD Single : A 31 GLN : amide:sc= -0.366 X(o=-0.37,f=-0.37) USER MOD Single : A 33 LYS NZ :NH3+ -168:sc= -0.0186 (180deg=-0.163) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 41 GLN : amide:sc= 1.14 K(o=1.1,f=-4.2!) USER MOD Single : A 48 LYS NZ :NH3+ 156:sc= 0.317 (180deg=-0.184) USER MOD Single : A 49 GLN : amide:sc= -0.0169 X(o=-0.017,f=0) USER MOD Single : A 55 THR OG1 : rot 180:sc=0.000861 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 120:sc= 0.588 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.465 K(o=0.46,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.633 -6.890 -4.688 1.00 9.67 N ATOM 2 CA MET A 1 11.477 -7.397 -3.312 1.00 10.38 C ATOM 3 C MET A 1 10.091 -7.700 -2.826 1.00 9.62 C ATOM 4 O MET A 1 9.113 -7.172 -3.256 1.00 9.62 O ATOM 5 CB MET A 1 12.140 -6.429 -2.321 1.00 13.77 C ATOM 6 CG MET A 1 11.454 -5.017 -2.160 1.00 16.29 C ATOM 7 SD MET A 1 12.380 -3.882 -1.124 1.00 17.17 S ATOM 8 CE MET A 1 11.044 -2.680 -0.945 1.00 16.11 C ATOM 0 H1 MET A 1 12.635 -6.678 -4.868 1.00 9.67 H new ATOM 0 H2 MET A 1 11.305 -7.610 -5.363 1.00 9.67 H new ATOM 0 H3 MET A 1 11.069 -6.024 -4.805 1.00 9.67 H new ATOM 0 HA MET A 1 11.965 -8.371 -3.358 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.171 -6.908 -1.343 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.173 -6.274 -2.633 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.323 -4.571 -3.146 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.459 -5.152 -1.737 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.458 -1.718 -0.645 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.524 -2.570 -1.896 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.343 -3.026 -0.186 1.00 16.11 H new ATOM 20 N GLN A 2 10.002 -8.702 -1.968 1.00 9.27 N ATOM 21 CA GLN A 2 8.833 -9.145 -1.315 1.00 9.07 C ATOM 22 C GLN A 2 8.465 -8.337 -0.118 1.00 8.72 C ATOM 23 O GLN A 2 9.262 -8.108 0.764 1.00 8.22 O ATOM 24 CB GLN A 2 8.951 -10.653 -0.798 1.00 14.46 C ATOM 25 CG GLN A 2 7.674 -11.283 -0.173 1.00 17.01 C ATOM 26 CD GLN A 2 7.840 -12.768 0.196 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.054 -13.092 1.339 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.860 -13.733 -0.769 1.00 19.49 N ATOM 0 H GLN A 2 10.820 -9.253 -1.706 1.00 9.27 H new ATOM 0 HA GLN A 2 8.070 -9.044 -2.087 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.261 -11.276 -1.637 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.749 -10.696 -0.056 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.402 -10.723 0.722 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.847 -11.182 -0.876 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.682 -13.485 -1.742 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.053 -14.702 -0.517 1.00 19.49 H new ATOM 37 N ILE A 3 7.190 -7.851 -0.044 1.00 5.87 N ATOM 38 CA ILE A 3 6.633 -7.241 1.070 1.00 5.07 C ATOM 39 C ILE A 3 5.291 -7.843 1.481 1.00 4.01 C ATOM 40 O ILE A 3 4.769 -8.669 0.783 1.00 4.61 O ATOM 41 CB ILE A 3 6.453 -5.697 0.915 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.454 -5.325 -0.238 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.713 -4.895 0.782 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.761 -3.919 -0.235 1.00 10.83 C ATOM 0 H ILE A 3 6.541 -7.906 -0.829 1.00 5.87 H new ATOM 0 HA ILE A 3 7.366 -7.432 1.854 1.00 5.07 H new ATOM 0 HB ILE A 3 6.029 -5.409 1.877 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.993 -5.422 -1.181 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.666 -6.078 -0.243 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.463 -3.839 0.681 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.331 -5.038 1.668 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.262 -5.224 -0.100 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.106 -3.834 -1.102 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.173 -3.805 0.676 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.521 -3.139 -0.277 1.00 10.83 H new ATOM 56 N PHE A 4 4.728 -7.381 2.606 1.00 4.55 N ATOM 57 CA PHE A 4 3.439 -7.890 3.048 1.00 4.68 C ATOM 58 C PHE A 4 2.391 -6.798 3.157 1.00 5.30 C ATOM 59 O PHE A 4 2.762 -5.673 3.481 1.00 5.58 O ATOM 60 CB PHE A 4 3.527 -8.611 4.408 1.00 4.83 C ATOM 61 CG PHE A 4 4.370 -9.839 4.156 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.879 -11.068 3.696 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.687 -9.769 4.549 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.653 -12.207 3.529 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.482 -10.928 4.468 1.00 10.61 C ATOM 66 CZ PHE A 4 5.982 -12.112 3.947 1.00 8.90 C ATOM 0 H PHE A 4 5.141 -6.670 3.210 1.00 4.55 H new ATOM 0 HA PHE A 4 3.140 -8.602 2.279 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.982 -7.970 5.164 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.537 -8.882 4.774 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.828 -11.133 3.455 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.103 -8.841 4.913 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.251 -13.114 3.101 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.503 -10.894 4.819 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.629 -12.972 3.863 1.00 8.90 H new ATOM 76 N VAL A 5 1.063 -7.029 2.954 1.00 4.44 N ATOM 77 CA VAL A 5 0.125 -5.957 3.143 1.00 3.87 C ATOM 78 C VAL A 5 -1.009 -6.579 4.000 1.00 4.93 C ATOM 79 O VAL A 5 -1.528 -7.651 3.695 1.00 6.84 O ATOM 80 CB VAL A 5 -0.382 -5.326 1.808 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.199 -4.063 2.143 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.820 -4.909 0.887 1.00 9.13 C ATOM 0 H VAL A 5 0.659 -7.922 2.671 1.00 4.44 H new ATOM 0 HA VAL A 5 0.587 -5.105 3.641 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.988 -6.063 1.282 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.561 -3.609 1.221 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.047 -4.334 2.771 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.567 -3.351 2.674 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.437 -4.473 -0.036 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.439 -4.177 1.406 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.420 -5.788 0.651 1.00 9.13 H new ATOM 92 N LYS A 6 -1.254 -5.927 5.178 1.00 6.04 N ATOM 93 CA LYS A 6 -2.182 -6.473 6.204 1.00 6.12 C ATOM 94 C LYS A 6 -3.484 -5.609 6.400 1.00 6.57 C ATOM 95 O LYS A 6 -3.368 -4.369 6.656 1.00 5.76 O ATOM 96 CB LYS A 6 -1.389 -6.520 7.515 1.00 7.45 C ATOM 97 CG LYS A 6 -1.979 -7.347 8.550 1.00 11.12 C ATOM 98 CD LYS A 6 -1.099 -7.667 9.728 1.00 14.54 C ATOM 99 CE LYS A 6 -1.748 -8.378 10.912 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.866 -8.806 11.937 1.00 20.55 N ATOM 0 H LYS A 6 -0.826 -5.037 5.432 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.531 -7.454 5.883 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.385 -6.887 7.304 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.283 -5.504 7.897 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.875 -6.848 8.918 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.300 -8.285 8.097 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.273 -8.285 9.375 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.667 -6.734 10.090 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.488 -7.709 11.352 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.288 -9.248 10.537 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.410 -9.275 12.689 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.173 -9.474 11.542 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.367 -7.983 12.332 1.00 20.55 H new ATOM 114 N THR A 7 -4.683 -6.284 6.276 1.00 7.41 N ATOM 115 CA THR A 7 -5.918 -5.628 6.439 1.00 7.48 C ATOM 116 C THR A 7 -6.444 -5.695 7.827 1.00 8.75 C ATOM 117 O THR A 7 -5.941 -6.454 8.670 1.00 8.58 O ATOM 118 CB THR A 7 -7.099 -6.036 5.497 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.425 -7.428 5.818 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.728 -5.958 4.034 1.00 9.17 C ATOM 0 H THR A 7 -4.758 -7.279 6.063 1.00 7.41 H new ATOM 0 HA THR A 7 -5.616 -4.620 6.156 1.00 7.48 H new ATOM 0 HB THR A 7 -7.933 -5.352 5.655 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.165 -7.730 5.251 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.583 -6.251 3.426 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.439 -4.937 3.786 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.893 -6.630 3.834 1.00 9.17 H new ATOM 128 N LEU A 8 -7.467 -4.800 8.160 1.00 9.84 N ATOM 129 CA LEU A 8 -8.104 -4.557 9.473 1.00 14.15 C ATOM 130 C LEU A 8 -8.538 -5.877 10.147 1.00 17.37 C ATOM 131 O LEU A 8 -8.398 -6.061 11.341 1.00 17.01 O ATOM 132 CB LEU A 8 -9.315 -3.679 9.285 1.00 16.63 C ATOM 133 CG LEU A 8 -9.877 -3.061 10.572 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.807 -2.375 11.476 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.060 -2.219 10.197 1.00 18.59 C ATOM 0 H LEU A 8 -7.875 -4.201 7.443 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.373 -4.069 10.117 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.058 -2.874 8.596 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.100 -4.267 8.810 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.224 -3.848 11.242 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.289 -1.965 12.363 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.059 -3.109 11.776 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.324 -1.571 10.921 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.482 -1.765 11.093 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.745 -1.436 9.508 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.814 -2.843 9.717 1.00 18.59 H new ATOM 147 N THR A 9 -9.032 -6.838 9.312 1.00 18.33 N ATOM 148 CA THR A 9 -9.586 -8.081 9.795 1.00 19.24 C ATOM 149 C THR A 9 -8.620 -9.245 9.830 1.00 19.48 C ATOM 150 O THR A 9 -9.026 -10.383 10.062 1.00 23.14 O ATOM 151 CB THR A 9 -10.830 -8.439 8.912 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.637 -8.362 7.514 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.854 -7.306 9.150 1.00 19.70 C ATOM 0 H THR A 9 -9.045 -6.747 8.296 1.00 18.33 H new ATOM 0 HA THR A 9 -9.858 -7.918 10.838 1.00 19.24 H new ATOM 0 HB THR A 9 -11.099 -9.459 9.185 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.468 -8.605 7.055 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.750 -7.496 8.560 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.117 -7.269 10.207 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.418 -6.353 8.851 1.00 19.70 H new ATOM 161 N GLY A 10 -7.330 -8.904 9.751 1.00 19.43 N ATOM 162 CA GLY A 10 -6.192 -9.776 10.012 1.00 18.74 C ATOM 163 C GLY A 10 -5.606 -10.451 8.772 1.00 17.62 C ATOM 164 O GLY A 10 -4.642 -11.175 8.911 1.00 19.74 O ATOM 0 H GLY A 10 -7.042 -7.961 9.489 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.408 -9.193 10.496 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.498 -10.548 10.719 1.00 18.74 H new ATOM 168 N LYS A 11 -6.151 -10.264 7.604 1.00 13.56 N ATOM 169 CA LYS A 11 -5.702 -10.943 6.391 1.00 11.91 C ATOM 170 C LYS A 11 -4.392 -10.403 5.947 1.00 10.18 C ATOM 171 O LYS A 11 -4.201 -9.169 5.811 1.00 9.10 O ATOM 172 CB LYS A 11 -6.799 -10.729 5.333 1.00 13.43 C ATOM 173 CG LYS A 11 -6.456 -11.372 3.963 1.00 16.69 C ATOM 174 CD LYS A 11 -7.413 -11.027 2.804 1.00 17.92 C ATOM 175 CE LYS A 11 -7.035 -11.837 1.583 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.158 -11.763 0.619 1.00 21.93 N ATOM 0 H LYS A 11 -6.933 -9.628 7.450 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.550 -12.009 6.563 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.736 -11.148 5.700 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.960 -9.660 5.196 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.448 -11.066 3.681 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.438 -12.455 4.085 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.442 -11.241 3.092 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.360 -9.962 2.578 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.121 -11.447 1.135 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.837 -12.873 1.859 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.836 -12.087 -0.315 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.937 -12.369 0.946 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.491 -10.780 0.548 1.00 21.93 H new ATOM 190 N THR A 12 -3.368 -11.234 5.633 1.00 9.63 N ATOM 191 CA THR A 12 -2.080 -10.801 5.016 1.00 9.85 C ATOM 192 C THR A 12 -1.998 -11.256 3.545 1.00 11.66 C ATOM 193 O THR A 12 -2.092 -12.444 3.250 1.00 12.33 O ATOM 194 CB THR A 12 -0.812 -11.395 5.687 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.847 -11.080 7.118 1.00 10.91 O ATOM 196 CG2 THR A 12 0.456 -10.769 5.072 1.00 9.63 C ATOM 0 H THR A 12 -3.410 -12.239 5.802 1.00 9.63 H new ATOM 0 HA THR A 12 -2.088 -9.718 5.137 1.00 9.85 H new ATOM 0 HB THR A 12 -0.792 -12.474 5.531 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.052 -11.451 7.554 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.339 -11.193 5.550 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.485 -10.981 4.003 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.441 -9.690 5.228 1.00 9.63 H new ATOM 204 N ILE A 13 -1.704 -10.317 2.623 1.00 10.42 N ATOM 205 CA ILE A 13 -1.355 -10.631 1.285 1.00 11.84 C ATOM 206 C ILE A 13 0.137 -10.363 1.018 1.00 10.55 C ATOM 207 O ILE A 13 0.732 -9.380 1.438 1.00 11.92 O ATOM 208 CB ILE A 13 -2.142 -9.848 0.255 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.075 -8.286 0.384 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.654 -10.347 0.438 1.00 17.08 C ATOM 211 CD1 ILE A 13 -2.712 -7.579 -0.830 1.00 16.46 C ATOM 0 H ILE A 13 -1.712 -9.317 2.822 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.591 -11.690 1.181 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.714 -10.036 -0.730 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.587 -7.975 1.295 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.035 -7.974 0.481 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.297 -9.828 -0.273 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.707 -11.421 0.259 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.988 -10.132 1.453 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.644 -6.499 -0.699 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.183 -7.869 -1.738 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.759 -7.869 -0.912 1.00 16.46 H new ATOM 223 N THR A 14 0.868 -11.279 0.322 1.00 9.39 N ATOM 224 CA THR A 14 2.223 -11.157 -0.118 1.00 9.63 C ATOM 225 C THR A 14 2.213 -10.334 -1.367 1.00 11.20 C ATOM 226 O THR A 14 1.339 -10.520 -2.266 1.00 11.63 O ATOM 227 CB THR A 14 2.904 -12.490 -0.382 1.00 10.38 C ATOM 228 OG1 THR A 14 2.799 -13.310 0.798 1.00 16.30 O ATOM 229 CG2 THR A 14 4.377 -12.273 -0.718 1.00 11.66 C ATOM 0 H THR A 14 0.464 -12.176 0.051 1.00 9.39 H new ATOM 0 HA THR A 14 2.799 -10.688 0.680 1.00 9.63 H new ATOM 0 HB THR A 14 2.419 -12.981 -1.226 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.326 -12.911 1.522 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.853 -13.236 -0.905 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.459 -11.649 -1.608 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.872 -11.780 0.118 1.00 11.66 H new ATOM 237 N LEU A 15 3.199 -9.400 -1.655 1.00 8.29 N ATOM 238 CA LEU A 15 3.316 -8.702 -2.910 1.00 9.03 C ATOM 239 C LEU A 15 4.787 -8.657 -3.288 1.00 8.59 C ATOM 240 O LEU A 15 5.644 -8.527 -2.401 1.00 7.79 O ATOM 241 CB LEU A 15 2.817 -7.186 -2.834 1.00 11.08 C ATOM 242 CG LEU A 15 1.282 -6.897 -2.783 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.076 -5.415 -2.874 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.565 -7.657 -3.928 1.00 15.27 C ATOM 0 H LEU A 15 3.921 -9.140 -0.983 1.00 8.29 H new ATOM 0 HA LEU A 15 2.697 -9.234 -3.632 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.267 -6.735 -1.949 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.222 -6.662 -3.700 1.00 11.08 H new ATOM 0 HG LEU A 15 0.851 -7.250 -1.846 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.009 -5.193 -2.840 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.575 -4.926 -2.037 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.494 -5.046 -3.811 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.505 -7.452 -3.887 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.962 -7.327 -4.888 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.733 -8.728 -3.815 1.00 15.27 H new ATOM 256 N GLU A 16 5.159 -8.755 -4.576 1.00 11.04 N ATOM 257 CA GLU A 16 6.494 -8.397 -5.121 1.00 11.50 C ATOM 258 C GLU A 16 6.409 -6.942 -5.550 1.00 10.13 C ATOM 259 O GLU A 16 5.514 -6.602 -6.305 1.00 9.83 O ATOM 260 CB GLU A 16 6.818 -9.270 -6.324 1.00 17.22 C ATOM 261 CG GLU A 16 6.915 -10.759 -5.830 1.00 23.33 C ATOM 262 CD GLU A 16 7.091 -11.731 -6.951 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.176 -11.848 -7.577 1.00 28.90 O ATOM 264 OE2 GLU A 16 6.172 -12.547 -7.230 1.00 28.86 O ATOM 0 H GLU A 16 4.522 -9.096 -5.296 1.00 11.04 H new ATOM 0 HA GLU A 16 7.276 -8.548 -4.376 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.045 -9.171 -7.086 1.00 17.22 H new ATOM 0 HB3 GLU A 16 7.757 -8.958 -6.780 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.752 -10.854 -5.138 1.00 23.33 H new ATOM 0 HG3 GLU A 16 6.012 -11.012 -5.274 1.00 23.33 H new ATOM 271 N VAL A 17 7.323 -6.129 -5.102 1.00 8.99 N ATOM 272 CA VAL A 17 7.304 -4.714 -5.448 1.00 8.85 C ATOM 273 C VAL A 17 8.762 -4.447 -5.729 1.00 8.04 C ATOM 274 O VAL A 17 9.624 -5.162 -5.248 1.00 8.99 O ATOM 275 CB VAL A 17 6.717 -3.772 -4.387 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.226 -4.070 -4.185 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.651 -3.786 -3.081 1.00 10.54 C ATOM 0 H VAL A 17 8.094 -6.410 -4.497 1.00 8.99 H new ATOM 0 HA VAL A 17 6.633 -4.511 -6.282 1.00 8.85 H new ATOM 0 HB VAL A 17 6.727 -2.731 -4.711 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.819 -3.397 -3.431 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.695 -3.924 -5.126 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.103 -5.101 -3.855 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.234 -3.117 -2.328 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.700 -4.798 -2.680 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.654 -3.452 -3.347 1.00 10.54 H new ATOM 287 N GLU A 18 9.080 -3.370 -6.467 1.00 7.29 N ATOM 288 CA GLU A 18 10.443 -2.840 -6.517 1.00 7.08 C ATOM 289 C GLU A 18 10.353 -1.660 -5.622 1.00 6.45 C ATOM 290 O GLU A 18 9.276 -1.045 -5.486 1.00 5.28 O ATOM 291 CB GLU A 18 10.884 -2.468 -7.937 1.00 10.28 C ATOM 292 CG GLU A 18 11.186 -3.768 -8.802 1.00 12.65 C ATOM 293 CD GLU A 18 11.793 -3.383 -10.173 1.00 14.15 C ATOM 294 OE1 GLU A 18 11.114 -2.581 -10.853 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.884 -3.814 -10.524 1.00 14.33 O ATOM 0 H GLU A 18 8.408 -2.853 -7.035 1.00 7.29 H new ATOM 0 HA GLU A 18 11.197 -3.564 -6.207 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.105 -1.879 -8.420 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.775 -1.842 -7.892 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.875 -4.418 -8.263 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.266 -4.333 -8.952 1.00 12.65 H new ATOM 302 N PRO A 19 11.436 -1.170 -5.063 1.00 7.24 N ATOM 303 CA PRO A 19 11.438 0.054 -4.191 1.00 7.07 C ATOM 304 C PRO A 19 11.332 1.361 -4.959 1.00 6.65 C ATOM 305 O PRO A 19 10.956 2.358 -4.386 1.00 6.37 O ATOM 306 CB PRO A 19 12.813 0.032 -3.408 1.00 7.61 C ATOM 307 CG PRO A 19 13.711 -0.736 -4.340 1.00 8.16 C ATOM 308 CD PRO A 19 12.768 -1.810 -4.954 1.00 7.49 C ATOM 0 HA PRO A 19 10.562 0.019 -3.543 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.189 1.038 -3.221 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.720 -0.459 -2.439 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.138 -0.091 -5.108 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.545 -1.192 -3.807 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.127 -2.132 -5.931 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.724 -2.697 -4.323 1.00 7.49 H new ATOM 316 N SER A 20 11.659 1.319 -6.274 1.00 6.80 N ATOM 317 CA SER A 20 11.443 2.483 -7.123 1.00 6.28 C ATOM 318 C SER A 20 10.025 2.430 -7.766 1.00 8.45 C ATOM 319 O SER A 20 9.678 3.310 -8.569 1.00 7.26 O ATOM 320 CB SER A 20 12.527 2.462 -8.261 1.00 8.57 C ATOM 321 OG SER A 20 13.872 2.359 -7.725 1.00 11.13 O ATOM 0 H SER A 20 12.061 0.509 -6.746 1.00 6.80 H new ATOM 0 HA SER A 20 11.521 3.393 -6.528 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.337 1.621 -8.928 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.443 3.369 -8.859 1.00 8.57 H new ATOM 0 HG SER A 20 14.518 2.347 -8.462 1.00 11.13 H new ATOM 327 N ASP A 21 9.113 1.569 -7.337 1.00 7.50 N ATOM 328 CA ASP A 21 7.690 1.690 -7.594 1.00 7.70 C ATOM 329 C ASP A 21 7.039 2.675 -6.760 1.00 7.08 C ATOM 330 O ASP A 21 7.452 3.016 -5.631 1.00 8.11 O ATOM 331 CB ASP A 21 6.994 0.347 -7.214 1.00 11.00 C ATOM 332 CG ASP A 21 7.377 -0.789 -8.082 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.032 -0.488 -9.139 1.00 14.36 O ATOM 334 OD2 ASP A 21 6.945 -1.926 -7.843 1.00 18.03 O ATOM 0 H ASP A 21 9.352 0.745 -6.785 1.00 7.50 H new ATOM 0 HA ASP A 21 7.602 1.967 -8.644 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.238 0.101 -6.181 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.913 0.482 -7.263 1.00 11.00 H new ATOM 339 N THR A 22 5.960 3.302 -7.293 1.00 5.37 N ATOM 340 CA THR A 22 5.093 4.229 -6.551 1.00 6.01 C ATOM 341 C THR A 22 4.140 3.595 -5.575 1.00 8.01 C ATOM 342 O THR A 22 3.757 2.425 -5.611 1.00 8.11 O ATOM 343 CB THR A 22 4.336 5.343 -7.325 1.00 8.92 C ATOM 344 OG1 THR A 22 3.526 4.720 -8.331 1.00 10.22 O ATOM 345 CG2 THR A 22 5.442 6.247 -7.992 1.00 9.65 C ATOM 0 H THR A 22 5.671 3.171 -8.262 1.00 5.37 H new ATOM 0 HA THR A 22 5.896 4.735 -6.016 1.00 6.01 H new ATOM 0 HB THR A 22 3.692 5.940 -6.679 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.038 5.408 -8.830 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.965 7.051 -8.552 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.080 6.673 -7.217 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.047 5.643 -8.668 1.00 9.65 H new ATOM 353 N ILE A 23 3.608 4.369 -4.599 1.00 8.32 N ATOM 354 CA ILE A 23 2.537 4.029 -3.732 1.00 9.92 C ATOM 355 C ILE A 23 1.288 3.811 -4.448 1.00 10.01 C ATOM 356 O ILE A 23 0.604 2.828 -4.205 1.00 8.71 O ATOM 357 CB ILE A 23 2.475 5.190 -2.712 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.746 5.444 -1.913 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.314 4.989 -1.643 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.477 4.183 -1.303 1.00 12.30 C ATOM 0 H ILE A 23 3.966 5.306 -4.413 1.00 8.32 H new ATOM 0 HA ILE A 23 2.700 3.076 -3.229 1.00 9.92 H new ATOM 0 HB ILE A 23 2.300 6.048 -3.361 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.453 5.965 -2.559 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.502 6.122 -1.095 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.310 5.829 -0.948 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.353 4.937 -2.155 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.483 4.064 -1.092 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.366 4.505 -0.760 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.802 3.666 -0.621 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.768 3.507 -2.107 1.00 12.30 H new ATOM 372 N GLU A 24 0.958 4.650 -5.486 1.00 9.54 N ATOM 373 CA GLU A 24 -0.093 4.491 -6.480 1.00 11.81 C ATOM 374 C GLU A 24 0.054 3.221 -7.330 1.00 11.14 C ATOM 375 O GLU A 24 -0.919 2.499 -7.597 1.00 10.62 O ATOM 376 CB GLU A 24 0.036 5.652 -7.531 1.00 19.24 C ATOM 377 CG GLU A 24 -0.970 5.621 -8.712 1.00 27.76 C ATOM 378 CD GLU A 24 -0.765 6.576 -9.872 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.079 6.252 -10.818 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.456 7.622 -10.000 1.00 36.51 O ATOM 0 H GLU A 24 1.478 5.515 -5.636 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.028 4.469 -5.920 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.078 6.602 -7.008 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.046 5.633 -7.940 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.974 4.608 -9.115 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.964 5.806 -8.304 1.00 27.76 H new ATOM 387 N ASN A 25 1.231 2.849 -7.921 1.00 9.43 N ATOM 388 CA ASN A 25 1.459 1.561 -8.508 1.00 10.96 C ATOM 389 C ASN A 25 1.157 0.387 -7.625 1.00 9.68 C ATOM 390 O ASN A 25 0.517 -0.578 -8.003 1.00 9.33 O ATOM 391 CB ASN A 25 2.950 1.519 -8.906 1.00 16.78 C ATOM 392 CG ASN A 25 3.307 0.230 -9.668 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.524 -0.796 -9.086 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.206 0.290 -11.038 1.00 24.70 N ATOM 0 H ASN A 25 2.037 3.471 -7.985 1.00 9.43 H new ATOM 0 HA ASN A 25 0.772 1.461 -9.348 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.184 2.384 -9.527 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.567 1.593 -8.010 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.317 -0.557 -11.595 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.020 1.182 -11.497 1.00 24.70 H new ATOM 401 N VAL A 26 1.594 0.361 -6.378 1.00 6.52 N ATOM 402 CA VAL A 26 1.118 -0.603 -5.328 1.00 5.53 C ATOM 403 C VAL A 26 -0.297 -0.698 -5.059 1.00 4.42 C ATOM 404 O VAL A 26 -0.772 -1.804 -4.981 1.00 3.40 O ATOM 405 CB VAL A 26 1.909 -0.451 -3.993 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.493 -1.544 -2.941 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.339 -0.608 -4.347 1.00 8.12 C ATOM 0 H VAL A 26 2.302 1.009 -6.033 1.00 6.52 H new ATOM 0 HA VAL A 26 1.339 -1.554 -5.814 1.00 5.53 H new ATOM 0 HB VAL A 26 1.701 0.516 -3.534 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.067 -1.404 -2.025 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.429 -1.451 -2.721 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.694 -2.535 -3.347 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.949 -0.511 -3.449 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.498 -1.591 -4.790 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.623 0.163 -5.063 1.00 8.12 H new ATOM 417 N LYS A 27 -0.988 0.445 -4.912 1.00 2.64 N ATOM 418 CA LYS A 27 -2.465 0.483 -4.766 1.00 4.14 C ATOM 419 C LYS A 27 -3.168 -0.179 -5.979 1.00 5.58 C ATOM 420 O LYS A 27 -4.088 -0.953 -5.811 1.00 4.11 O ATOM 421 CB LYS A 27 -3.126 1.899 -4.482 1.00 3.97 C ATOM 422 CG LYS A 27 -2.736 2.646 -3.261 1.00 7.45 C ATOM 423 CD LYS A 27 -3.405 4.019 -3.017 1.00 9.02 C ATOM 424 CE LYS A 27 -3.022 4.730 -1.719 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.875 6.007 -1.573 1.00 15.47 N ATOM 0 H LYS A 27 -0.549 1.365 -4.890 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.628 -0.088 -3.852 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.915 2.538 -5.339 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.206 1.757 -4.449 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.945 2.013 -2.399 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.657 2.799 -3.291 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.160 4.674 -3.853 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.486 3.881 -3.027 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.184 4.070 -0.867 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.962 4.985 -1.728 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.551 6.549 -0.747 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.777 6.590 -2.429 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.873 5.745 -1.445 1.00 15.47 H new ATOM 439 N ALA A 28 -2.590 -0.032 -7.166 1.00 6.61 N ATOM 440 CA ALA A 28 -3.078 -0.679 -8.373 1.00 7.74 C ATOM 441 C ALA A 28 -2.801 -2.154 -8.432 1.00 9.17 C ATOM 442 O ALA A 28 -3.576 -2.958 -8.956 1.00 11.45 O ATOM 443 CB ALA A 28 -2.350 0.036 -9.527 1.00 7.68 C ATOM 0 H ALA A 28 -1.762 0.545 -7.316 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.164 -0.599 -8.419 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.664 -0.395 -10.478 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.597 1.098 -9.511 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.273 -0.088 -9.410 1.00 7.68 H new ATOM 449 N LYS A 29 -1.648 -2.601 -7.853 1.00 8.96 N ATOM 450 CA LYS A 29 -1.349 -3.977 -7.675 1.00 7.90 C ATOM 451 C LYS A 29 -2.254 -4.594 -6.605 1.00 6.92 C ATOM 452 O LYS A 29 -2.780 -5.711 -6.825 1.00 6.87 O ATOM 453 CB LYS A 29 0.166 -4.153 -7.410 1.00 10.28 C ATOM 454 CG LYS A 29 0.634 -5.579 -7.329 1.00 14.94 C ATOM 455 CD LYS A 29 2.141 -5.673 -7.220 1.00 19.69 C ATOM 456 CE LYS A 29 2.829 -5.549 -8.559 1.00 22.63 C ATOM 457 NZ LYS A 29 4.308 -5.425 -8.468 1.00 24.98 N ATOM 0 H LYS A 29 -0.920 -1.976 -7.507 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.566 -4.532 -8.588 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.719 -3.649 -8.202 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.417 -3.650 -6.476 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.177 -6.063 -6.466 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.299 -6.122 -8.213 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.503 -4.888 -6.556 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.410 -6.626 -6.764 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.584 -6.422 -9.164 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.433 -4.678 -9.081 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.751 -5.997 -9.215 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.581 -4.429 -8.587 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.628 -5.763 -7.538 1.00 24.98 H new ATOM 471 N ILE A 30 -2.584 -3.910 -5.508 1.00 4.57 N ATOM 472 CA ILE A 30 -3.689 -4.321 -4.654 1.00 5.58 C ATOM 473 C ILE A 30 -5.037 -4.430 -5.348 1.00 7.26 C ATOM 474 O ILE A 30 -5.854 -5.324 -4.971 1.00 9.46 O ATOM 475 CB ILE A 30 -3.763 -3.548 -3.334 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.374 -3.651 -2.688 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.872 -4.005 -2.366 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.200 -2.567 -1.629 1.00 2.00 C ATOM 0 H ILE A 30 -2.099 -3.069 -5.194 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.436 -5.349 -4.394 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.040 -2.517 -3.556 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.248 -4.635 -2.235 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.602 -3.550 -3.451 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.840 -3.396 -1.463 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.844 -3.891 -2.846 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.717 -5.052 -2.104 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.211 -2.653 -1.180 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.305 -1.586 -2.092 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.960 -2.687 -0.857 1.00 2.00 H new ATOM 490 N GLN A 31 -5.361 -3.609 -6.311 1.00 7.06 N ATOM 491 CA GLN A 31 -6.537 -3.701 -7.172 1.00 8.67 C ATOM 492 C GLN A 31 -6.483 -4.927 -8.061 1.00 10.90 C ATOM 493 O GLN A 31 -7.501 -5.651 -8.193 1.00 9.63 O ATOM 494 CB GLN A 31 -6.693 -2.419 -8.002 1.00 9.12 C ATOM 495 CG GLN A 31 -8.111 -2.272 -8.716 1.00 10.76 C ATOM 496 CD GLN A 31 -8.201 -1.049 -9.632 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.180 -0.346 -9.555 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.201 -0.755 -10.434 1.00 14.76 N ATOM 0 H GLN A 31 -4.781 -2.802 -6.539 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.414 -3.807 -6.534 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.534 -1.558 -7.353 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.912 -2.394 -8.762 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.312 -3.170 -9.300 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.889 -2.206 -7.955 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.386 -1.367 -10.479 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.240 0.085 -11.011 1.00 14.76 H new ATOM 507 N ASP A 32 -5.276 -5.301 -8.600 1.00 10.93 N ATOM 508 CA ASP A 32 -5.075 -6.478 -9.449 1.00 14.01 C ATOM 509 C ASP A 32 -5.384 -7.719 -8.707 1.00 14.04 C ATOM 510 O ASP A 32 -5.863 -8.636 -9.321 1.00 13.39 O ATOM 511 CB ASP A 32 -3.603 -6.411 -10.023 1.00 18.01 C ATOM 512 CG ASP A 32 -3.469 -7.406 -11.169 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.931 -7.158 -12.319 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.765 -8.409 -10.962 1.00 25.17 O ATOM 0 H ASP A 32 -4.418 -4.772 -8.442 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.763 -6.486 -10.294 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.381 -5.403 -10.373 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.883 -6.642 -9.238 1.00 18.01 H new ATOM 519 N LYS A 33 -5.074 -7.771 -7.388 1.00 14.22 N ATOM 520 CA LYS A 33 -5.172 -8.964 -6.545 1.00 14.00 C ATOM 521 C LYS A 33 -6.467 -8.996 -5.756 1.00 12.37 C ATOM 522 O LYS A 33 -7.189 -10.000 -5.868 1.00 12.17 O ATOM 523 CB LYS A 33 -3.996 -8.914 -5.560 1.00 18.62 C ATOM 524 CG LYS A 33 -4.002 -10.098 -4.554 1.00 24.00 C ATOM 525 CD LYS A 33 -2.766 -10.216 -3.694 1.00 27.61 C ATOM 526 CE LYS A 33 -1.529 -10.687 -4.532 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.660 -12.036 -5.078 1.00 30.06 N ATOM 0 H LYS A 33 -4.740 -6.954 -6.877 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.150 -9.853 -7.176 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.060 -8.922 -6.118 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.030 -7.974 -5.008 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -4.870 -9.996 -3.903 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -4.128 -11.027 -5.111 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.549 -9.253 -3.232 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.950 -10.923 -2.885 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.372 -9.988 -5.353 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.640 -10.645 -3.903 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.739 -12.355 -5.441 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.980 -12.684 -4.330 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.354 -12.031 -5.852 1.00 30.06 H new ATOM 541 N GLU A 34 -6.814 -7.990 -4.983 1.00 10.11 N ATOM 542 CA GLU A 34 -7.882 -8.044 -4.002 1.00 10.07 C ATOM 543 C GLU A 34 -9.173 -7.340 -4.514 1.00 9.32 C ATOM 544 O GLU A 34 -10.239 -7.385 -3.874 1.00 11.61 O ATOM 545 CB GLU A 34 -7.551 -7.347 -2.584 1.00 14.77 C ATOM 546 CG GLU A 34 -6.545 -8.166 -1.779 1.00 18.75 C ATOM 547 CD GLU A 34 -7.251 -9.365 -1.152 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.100 -9.237 -0.290 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.933 -10.521 -1.603 1.00 25.19 O ATOM 0 H GLU A 34 -6.348 -7.083 -5.019 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.012 -9.116 -3.855 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.154 -6.346 -2.753 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.471 -7.233 -2.010 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.735 -8.504 -2.425 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.095 -7.548 -1.002 1.00 18.75 H new ATOM 556 N GLY A 35 -9.112 -6.655 -5.698 1.00 7.22 N ATOM 557 CA GLY A 35 -10.373 -6.076 -6.259 1.00 6.29 C ATOM 558 C GLY A 35 -10.730 -4.747 -5.665 1.00 6.93 C ATOM 559 O GLY A 35 -11.830 -4.203 -5.916 1.00 7.41 O ATOM 0 H GLY A 35 -8.268 -6.498 -6.248 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.266 -5.967 -7.338 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.192 -6.774 -6.089 1.00 6.29 H new ATOM 563 N ILE A 36 -9.909 -4.208 -4.784 1.00 5.86 N ATOM 564 CA ILE A 36 -10.247 -3.072 -3.929 1.00 6.07 C ATOM 565 C ILE A 36 -9.967 -1.842 -4.769 1.00 6.36 C ATOM 566 O ILE A 36 -8.812 -1.675 -5.225 1.00 6.18 O ATOM 567 CB ILE A 36 -9.464 -3.027 -2.625 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.553 -4.384 -1.899 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.118 -1.906 -1.763 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.759 -4.367 -0.597 1.00 9.49 C ATOM 0 H ILE A 36 -8.961 -4.553 -4.635 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.288 -3.143 -3.613 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.408 -2.824 -2.803 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.596 -4.619 -1.688 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.174 -5.173 -2.549 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.595 -1.828 -0.810 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.053 -0.955 -2.292 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.165 -2.150 -1.583 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.841 -5.338 -0.108 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.711 -4.157 -0.812 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.156 -3.594 0.061 1.00 9.49 H new ATOM 582 N PRO A 37 -10.840 -0.913 -5.073 1.00 8.65 N ATOM 583 CA PRO A 37 -10.514 0.282 -5.879 1.00 9.18 C ATOM 584 C PRO A 37 -9.450 1.149 -5.225 1.00 9.85 C ATOM 585 O PRO A 37 -9.560 1.346 -4.001 1.00 8.51 O ATOM 586 CB PRO A 37 -11.850 1.088 -5.995 1.00 11.42 C ATOM 587 CG PRO A 37 -12.909 0.086 -5.639 1.00 9.27 C ATOM 588 CD PRO A 37 -12.205 -0.896 -4.711 1.00 8.33 C ATOM 0 HA PRO A 37 -10.112 -0.015 -6.847 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.862 1.941 -5.316 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.994 1.480 -7.002 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.756 0.562 -5.145 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.297 -0.414 -6.526 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.323 -0.593 -3.671 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.639 -1.891 -4.804 1.00 8.33 H new ATOM 596 N PRO A 38 -8.383 1.651 -5.837 1.00 8.71 N ATOM 597 CA PRO A 38 -7.390 2.460 -5.175 1.00 9.08 C ATOM 598 C PRO A 38 -7.852 3.661 -4.486 1.00 9.28 C ATOM 599 O PRO A 38 -7.118 4.036 -3.612 1.00 6.50 O ATOM 600 CB PRO A 38 -6.443 2.860 -6.288 1.00 10.31 C ATOM 601 CG PRO A 38 -6.518 1.809 -7.313 1.00 10.81 C ATOM 602 CD PRO A 38 -7.907 1.267 -7.138 1.00 12.00 C ATOM 0 HA PRO A 38 -6.963 1.870 -4.364 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.725 3.827 -6.705 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.425 2.960 -5.911 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.364 2.210 -8.315 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.762 1.039 -7.158 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.567 1.657 -7.913 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.906 0.181 -7.236 1.00 12.00 H new ATOM 610 N ASP A 39 -9.020 4.240 -4.658 1.00 11.20 N ATOM 611 CA ASP A 39 -9.569 5.420 -4.016 1.00 14.96 C ATOM 612 C ASP A 39 -10.269 5.042 -2.704 1.00 13.99 C ATOM 613 O ASP A 39 -10.648 5.870 -1.886 1.00 13.75 O ATOM 614 CB ASP A 39 -10.572 6.132 -5.006 1.00 24.16 C ATOM 615 CG ASP A 39 -9.780 6.659 -6.219 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.385 5.811 -7.059 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.689 7.897 -6.376 1.00 35.55 O ATOM 0 H ASP A 39 -9.685 3.852 -5.327 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.761 6.110 -3.773 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.341 5.432 -5.332 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.081 6.953 -4.502 1.00 24.16 H new ATOM 622 N GLN A 40 -10.349 3.734 -2.424 1.00 11.60 N ATOM 623 CA GLN A 40 -10.887 3.223 -1.143 1.00 10.76 C ATOM 624 C GLN A 40 -9.717 2.591 -0.441 1.00 8.01 C ATOM 625 O GLN A 40 -9.943 1.890 0.544 1.00 8.96 O ATOM 626 CB GLN A 40 -11.962 2.152 -1.429 1.00 11.14 C ATOM 627 CG GLN A 40 -13.221 2.724 -2.051 1.00 14.85 C ATOM 628 CD GLN A 40 -14.342 1.720 -2.336 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.208 0.545 -1.997 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.472 2.116 -2.950 1.00 18.16 N ATOM 0 H GLN A 40 -10.048 3.002 -3.067 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.344 4.011 -0.544 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.546 1.397 -2.095 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.221 1.648 -0.498 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.611 3.497 -1.389 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.951 3.213 -2.987 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.585 3.090 -3.232 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -16.216 1.442 -3.134 1.00 18.16 H new ATOM 639 N GLN A 41 -8.472 2.797 -0.902 1.00 6.52 N ATOM 640 CA GLN A 41 -7.342 2.185 -0.292 1.00 3.87 C ATOM 641 C GLN A 41 -6.493 3.263 0.342 1.00 4.79 C ATOM 642 O GLN A 41 -5.815 3.988 -0.407 1.00 6.34 O ATOM 643 CB GLN A 41 -6.338 1.483 -1.355 1.00 4.20 C ATOM 644 CG GLN A 41 -6.873 0.166 -1.984 1.00 3.20 C ATOM 645 CD GLN A 41 -5.845 -0.450 -2.894 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.681 -0.519 -2.465 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.254 -0.748 -4.124 1.00 7.13 N ATOM 0 H GLN A 41 -8.251 3.391 -1.701 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.744 1.445 0.400 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.126 2.192 -2.156 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.392 1.273 -0.856 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.135 -0.539 -1.195 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.785 0.370 -2.545 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.239 -0.655 -4.370 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.582 -1.070 -4.821 1.00 7.13 H new ATOM 656 N ARG A 42 -6.421 3.285 1.682 1.00 5.73 N ATOM 657 CA ARG A 42 -5.386 4.013 2.429 1.00 6.97 C ATOM 658 C ARG A 42 -4.247 3.006 2.688 1.00 7.15 C ATOM 659 O ARG A 42 -4.536 1.967 3.289 1.00 7.33 O ATOM 660 CB ARG A 42 -5.861 4.522 3.783 1.00 13.23 C ATOM 661 CG ARG A 42 -4.826 5.503 4.557 1.00 21.27 C ATOM 662 CD ARG A 42 -5.486 6.264 5.676 1.00 26.14 C ATOM 663 NE ARG A 42 -6.346 7.226 4.981 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.565 7.606 5.404 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.073 7.285 6.566 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.267 8.477 4.696 1.00 36.39 N ATOM 0 H ARG A 42 -7.085 2.794 2.281 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.089 4.883 1.843 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.803 5.052 3.643 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.070 3.664 4.422 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.002 4.913 4.959 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.396 6.208 3.845 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.064 5.604 6.323 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -4.752 6.766 6.307 1.00 26.14 H new ATOM 0 HE ARG A 42 -5.995 7.636 4.115 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.536 6.711 7.216 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.006 7.609 6.822 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.883 8.859 3.831 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.192 8.766 5.015 1.00 36.39 H new ATOM 680 N LEU A 43 -2.996 3.279 2.347 1.00 4.65 N ATOM 681 CA LEU A 43 -1.830 2.508 2.772 1.00 3.51 C ATOM 682 C LEU A 43 -1.120 3.264 3.841 1.00 5.56 C ATOM 683 O LEU A 43 -0.861 4.473 3.683 1.00 4.19 O ATOM 684 CB LEU A 43 -0.810 2.163 1.671 1.00 3.74 C ATOM 685 CG LEU A 43 -1.381 1.160 0.604 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.299 0.976 -0.511 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.628 -0.180 1.291 1.00 6.41 C ATOM 0 H LEU A 43 -2.754 4.068 1.748 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.231 1.553 3.111 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.498 3.080 1.171 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.080 1.731 2.129 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.310 1.532 0.171 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.669 0.283 -1.267 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.087 1.939 -0.975 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.614 0.577 -0.069 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.025 -0.892 0.568 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.690 -0.559 1.696 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.346 -0.047 2.101 1.00 6.41 H new ATOM 699 N ILE A 44 -0.903 2.630 5.000 1.00 4.58 N ATOM 700 CA ILE A 44 -0.300 3.287 6.151 1.00 5.55 C ATOM 701 C ILE A 44 0.961 2.476 6.521 1.00 5.46 C ATOM 702 O ILE A 44 0.906 1.218 6.624 1.00 6.04 O ATOM 703 CB ILE A 44 -1.153 3.419 7.438 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.479 4.226 7.120 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.351 4.179 8.475 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.492 3.874 8.188 1.00 13.90 C ATOM 0 H ILE A 44 -1.142 1.651 5.159 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.129 4.314 5.829 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.413 2.428 7.809 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.284 5.298 7.115 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.858 3.967 6.131 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.939 4.280 9.387 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.568 3.636 8.694 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.105 5.169 8.091 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.421 4.413 8.001 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.685 2.801 8.167 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.101 4.154 9.166 1.00 13.90 H new ATOM 718 N PHE A 45 2.133 3.126 6.657 1.00 6.75 N ATOM 719 CA PHE A 45 3.332 2.586 7.188 1.00 4.70 C ATOM 720 C PHE A 45 3.979 3.750 8.052 1.00 6.34 C ATOM 721 O PHE A 45 3.863 4.966 7.875 1.00 5.45 O ATOM 722 CB PHE A 45 4.224 1.921 6.106 1.00 5.51 C ATOM 723 CG PHE A 45 5.699 1.840 6.488 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.104 0.728 7.244 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.656 2.850 6.182 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.445 0.604 7.737 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.937 2.748 6.648 1.00 6.64 C ATOM 728 CZ PHE A 45 8.327 1.625 7.418 1.00 6.84 C ATOM 0 H PHE A 45 2.241 4.100 6.372 1.00 6.75 H new ATOM 0 HA PHE A 45 3.162 1.733 7.844 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.853 0.915 5.911 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.129 2.481 5.176 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.389 -0.052 7.459 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.368 3.699 5.580 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.753 -0.245 8.329 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.654 3.526 6.428 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.347 1.562 7.769 1.00 6.84 H new ATOM 738 N ALA A 46 4.624 3.451 9.176 1.00 6.53 N ATOM 739 CA ALA A 46 5.449 4.312 10.039 1.00 7.15 C ATOM 740 C ALA A 46 4.614 5.422 10.705 1.00 9.00 C ATOM 741 O ALA A 46 5.018 6.497 11.130 1.00 11.15 O ATOM 742 CB ALA A 46 6.589 4.951 9.265 1.00 8.99 C ATOM 0 H ALA A 46 4.581 2.503 9.549 1.00 6.53 H new ATOM 0 HA ALA A 46 5.859 3.663 10.813 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.176 5.579 9.935 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.226 4.172 8.847 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.184 5.561 8.458 1.00 8.99 H new ATOM 748 N GLY A 47 3.322 5.013 10.935 1.00 9.35 N ATOM 749 CA GLY A 47 2.295 5.821 11.586 1.00 11.68 C ATOM 750 C GLY A 47 1.689 6.822 10.675 1.00 11.14 C ATOM 751 O GLY A 47 0.873 7.647 11.105 1.00 13.93 O ATOM 0 H GLY A 47 2.985 4.091 10.658 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.513 5.166 11.971 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.731 6.334 12.443 1.00 11.68 H new ATOM 755 N LYS A 48 2.129 6.884 9.385 1.00 10.47 N ATOM 756 CA LYS A 48 1.686 7.895 8.443 1.00 8.82 C ATOM 757 C LYS A 48 1.212 7.235 7.104 1.00 7.68 C ATOM 758 O LYS A 48 1.785 6.309 6.535 1.00 6.47 O ATOM 759 CB LYS A 48 2.975 8.671 8.009 1.00 9.74 C ATOM 760 CG LYS A 48 3.837 9.231 9.169 1.00 14.14 C ATOM 761 CD LYS A 48 5.099 10.030 8.706 1.00 16.32 C ATOM 762 CE LYS A 48 6.205 10.030 9.788 1.00 20.04 C ATOM 763 NZ LYS A 48 6.769 8.639 9.782 1.00 23.92 N ATOM 0 H LYS A 48 2.800 6.224 8.992 1.00 10.47 H new ATOM 0 HA LYS A 48 0.897 8.490 8.904 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.594 8.005 7.408 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.680 9.500 7.365 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.216 9.881 9.786 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.158 8.402 9.801 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.489 9.593 7.787 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.815 11.057 8.476 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.975 10.767 9.562 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.797 10.284 10.766 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.739 8.656 10.157 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.179 8.022 10.376 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.781 8.273 8.808 1.00 23.92 H new ATOM 777 N GLN A 49 0.078 7.758 6.638 1.00 8.89 N ATOM 778 CA GLN A 49 -0.479 7.336 5.394 1.00 7.18 C ATOM 779 C GLN A 49 0.501 7.685 4.247 1.00 8.23 C ATOM 780 O GLN A 49 1.255 8.678 4.193 1.00 9.70 O ATOM 781 CB GLN A 49 -1.852 8.020 5.243 1.00 11.67 C ATOM 782 CG GLN A 49 -1.817 9.577 5.208 1.00 15.82 C ATOM 783 CD GLN A 49 -3.133 10.219 5.592 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.796 10.956 4.843 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.601 9.978 6.861 1.00 20.67 N ATOM 0 H GLN A 49 -0.460 8.477 7.121 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.627 6.257 5.357 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.319 7.662 4.325 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.490 7.705 6.069 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.038 9.930 5.884 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.541 9.904 4.205 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.073 9.376 7.493 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.476 10.401 7.171 1.00 20.67 H new ATOM 794 N LEU A 50 0.525 6.794 3.297 1.00 6.51 N ATOM 795 CA LEU A 50 1.584 6.885 2.285 1.00 7.41 C ATOM 796 C LEU A 50 1.006 7.704 1.080 1.00 8.27 C ATOM 797 O LEU A 50 -0.135 7.510 0.641 1.00 8.34 O ATOM 798 CB LEU A 50 2.059 5.517 1.799 1.00 7.13 C ATOM 799 CG LEU A 50 2.536 4.595 2.906 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.923 3.170 2.401 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.738 5.183 3.679 1.00 9.11 C ATOM 0 H LEU A 50 -0.135 6.024 3.187 1.00 6.51 H new ATOM 0 HA LEU A 50 2.453 7.370 2.728 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.244 5.031 1.263 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.870 5.659 1.085 1.00 7.13 H new ATOM 0 HG LEU A 50 1.678 4.505 3.572 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.255 2.563 3.243 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.056 2.701 1.935 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.729 3.249 1.671 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.043 4.487 4.461 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.569 5.344 2.992 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.451 6.133 4.130 1.00 9.11 H new ATOM 813 N GLU A 51 1.761 8.607 0.522 1.00 9.43 N ATOM 814 CA GLU A 51 1.332 9.394 -0.532 1.00 11.90 C ATOM 815 C GLU A 51 1.540 8.802 -1.978 1.00 11.49 C ATOM 816 O GLU A 51 2.660 8.558 -2.365 1.00 9.88 O ATOM 817 CB GLU A 51 1.857 10.823 -0.437 1.00 16.56 C ATOM 818 CG GLU A 51 1.503 11.557 0.962 1.00 26.06 C ATOM 819 CD GLU A 51 1.190 13.047 0.681 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.085 13.876 0.406 1.00 32.13 O ATOM 821 OE2 GLU A 51 -0.016 13.397 0.484 1.00 33.44 O ATOM 0 H GLU A 51 2.718 8.800 0.818 1.00 9.43 H new ATOM 0 HA GLU A 51 0.250 9.404 -0.404 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.939 10.812 -0.567 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.443 11.408 -1.258 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.647 11.075 1.435 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.340 11.472 1.655 1.00 26.06 H new ATOM 828 N ASP A 52 0.410 8.712 -2.777 1.00 12.71 N ATOM 829 CA ASP A 52 0.239 8.137 -4.093 1.00 16.56 C ATOM 830 C ASP A 52 1.486 8.281 -5.059 1.00 15.83 C ATOM 831 O ASP A 52 2.055 7.298 -5.564 1.00 17.21 O ATOM 832 CB ASP A 52 -1.062 8.667 -4.690 1.00 21.05 C ATOM 833 CG ASP A 52 -2.348 8.560 -3.829 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.752 7.428 -3.442 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.870 9.606 -3.462 1.00 28.37 O ATOM 0 H ASP A 52 -0.474 9.093 -2.440 1.00 12.71 H new ATOM 0 HA ASP A 52 0.170 7.056 -3.975 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.913 9.717 -4.940 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.241 8.139 -5.626 1.00 21.05 H new ATOM 840 N GLY A 53 1.849 9.556 -5.397 1.00 15.00 N ATOM 841 CA GLY A 53 2.925 9.926 -6.352 1.00 11.77 C ATOM 842 C GLY A 53 4.347 9.620 -5.940 1.00 11.10 C ATOM 843 O GLY A 53 5.266 9.660 -6.748 1.00 11.25 O ATOM 0 H GLY A 53 1.384 10.372 -4.998 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.729 9.417 -7.296 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.852 10.996 -6.546 1.00 11.77 H new ATOM 847 N ARG A 54 4.623 9.392 -4.696 1.00 8.53 N ATOM 848 CA ARG A 54 5.963 9.185 -4.207 1.00 9.05 C ATOM 849 C ARG A 54 6.380 7.711 -4.450 1.00 8.96 C ATOM 850 O ARG A 54 5.555 6.771 -4.538 1.00 11.60 O ATOM 851 CB ARG A 54 6.218 9.450 -2.677 1.00 7.97 C ATOM 852 CG ARG A 54 5.593 10.722 -2.040 1.00 9.62 C ATOM 853 CD ARG A 54 6.239 10.971 -0.677 1.00 12.20 C ATOM 854 NE ARG A 54 5.590 12.248 -0.167 1.00 18.23 N ATOM 855 CZ ARG A 54 5.433 12.501 1.106 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.238 11.912 1.972 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.675 13.493 1.582 1.00 23.38 N ATOM 0 H ARG A 54 3.910 9.342 -3.968 1.00 8.53 H new ATOM 0 HA ARG A 54 6.541 9.925 -4.760 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.852 8.586 -2.123 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.296 9.495 -2.522 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.747 11.582 -2.691 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.516 10.595 -1.928 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.061 10.138 0.003 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.319 11.085 -0.766 1.00 12.20 H new ATOM 0 HE ARG A 54 5.264 12.936 -0.846 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.963 11.275 1.642 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.134 12.094 2.970 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.176 14.107 0.939 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.595 13.636 2.589 1.00 23.38 H new ATOM 871 N THR A 55 7.703 7.430 -4.501 1.00 9.05 N ATOM 872 CA THR A 55 8.192 6.050 -4.337 1.00 9.03 C ATOM 873 C THR A 55 8.260 5.416 -2.976 1.00 8.15 C ATOM 874 O THR A 55 8.333 6.033 -1.909 1.00 5.91 O ATOM 875 CB THR A 55 9.484 5.734 -5.076 1.00 11.15 C ATOM 876 OG1 THR A 55 10.599 6.365 -4.531 1.00 11.95 O ATOM 877 CG2 THR A 55 9.382 6.130 -6.573 1.00 11.71 C ATOM 0 H THR A 55 8.433 8.126 -4.651 1.00 9.05 H new ATOM 0 HA THR A 55 7.330 5.579 -4.810 1.00 9.03 H new ATOM 0 HB THR A 55 9.618 4.657 -4.973 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.397 6.123 -5.046 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.319 5.893 -7.077 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.568 5.576 -7.041 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.187 7.199 -6.654 1.00 11.71 H new ATOM 885 N LEU A 56 8.235 4.095 -2.866 1.00 6.91 N ATOM 886 CA LEU A 56 8.494 3.284 -1.610 1.00 8.29 C ATOM 887 C LEU A 56 9.953 3.577 -0.998 1.00 8.05 C ATOM 888 O LEU A 56 10.243 3.524 0.222 1.00 10.17 O ATOM 889 CB LEU A 56 8.417 1.779 -1.895 1.00 6.60 C ATOM 890 CG LEU A 56 7.059 1.188 -2.255 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.224 -0.271 -2.711 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.205 1.102 -0.998 1.00 8.64 C ATOM 0 H LEU A 56 8.027 3.500 -3.668 1.00 6.91 H new ATOM 0 HA LEU A 56 7.724 3.581 -0.899 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.104 1.558 -2.712 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.788 1.253 -1.015 1.00 6.60 H new ATOM 0 HG LEU A 56 6.616 1.814 -3.030 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.248 -0.685 -2.966 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.874 -0.308 -3.585 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.667 -0.856 -1.905 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.232 0.680 -1.248 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.700 0.465 -0.265 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.071 2.100 -0.580 1.00 8.64 H new ATOM 904 N SER A 57 10.953 3.781 -1.857 1.00 8.92 N ATOM 905 CA SER A 57 12.311 4.255 -1.613 1.00 9.00 C ATOM 906 C SER A 57 12.318 5.595 -0.944 1.00 9.44 C ATOM 907 O SER A 57 13.223 5.887 -0.130 1.00 10.91 O ATOM 908 CB SER A 57 13.194 4.194 -2.906 1.00 10.32 C ATOM 909 OG SER A 57 14.596 4.191 -2.739 1.00 13.59 O ATOM 0 H SER A 57 10.812 3.597 -2.850 1.00 8.92 H new ATOM 0 HA SER A 57 12.780 3.569 -0.908 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.919 3.296 -3.459 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.932 5.046 -3.533 1.00 10.32 H new ATOM 0 HG SER A 57 15.030 4.149 -3.617 1.00 13.59 H new ATOM 915 N ASP A 58 11.347 6.485 -1.343 1.00 9.11 N ATOM 916 CA ASP A 58 11.047 7.772 -0.680 1.00 7.91 C ATOM 917 C ASP A 58 10.486 7.570 0.740 1.00 9.12 C ATOM 918 O ASP A 58 10.556 8.432 1.559 1.00 8.61 O ATOM 919 CB ASP A 58 9.907 8.470 -1.475 1.00 8.41 C ATOM 920 CG ASP A 58 10.146 9.977 -1.625 1.00 11.50 C ATOM 921 OD1 ASP A 58 9.926 10.746 -0.616 1.00 11.70 O ATOM 922 OD2 ASP A 58 10.704 10.375 -2.691 1.00 10.05 O ATOM 0 H ASP A 58 10.749 6.309 -2.151 1.00 9.11 H new ATOM 0 HA ASP A 58 11.974 8.345 -0.641 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.825 8.017 -2.463 1.00 8.41 H new ATOM 0 HB3 ASP A 58 8.957 8.303 -0.967 1.00 8.41 H new ATOM 927 N TYR A 59 9.935 6.422 1.114 1.00 7.97 N ATOM 928 CA TYR A 59 9.585 6.041 2.491 1.00 8.45 C ATOM 929 C TYR A 59 10.600 5.030 3.112 1.00 10.98 C ATOM 930 O TYR A 59 10.326 4.525 4.168 1.00 12.95 O ATOM 931 CB TYR A 59 8.149 5.367 2.518 1.00 7.94 C ATOM 932 CG TYR A 59 7.197 6.473 2.466 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.979 7.391 3.526 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.430 6.605 1.288 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.959 8.336 3.384 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.416 7.590 1.158 1.00 6.52 C ATOM 937 CZ TYR A 59 5.175 8.463 2.242 1.00 6.76 C ATOM 938 OH TYR A 59 4.140 9.345 2.050 1.00 7.63 O ATOM 0 H TYR A 59 9.706 5.692 0.439 1.00 7.97 H new ATOM 0 HA TYR A 59 9.604 6.958 3.079 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.015 4.694 1.671 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.011 4.773 3.422 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.585 7.360 4.419 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.620 5.937 0.461 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.768 9.007 4.209 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.840 7.670 0.248 1.00 6.52 H new ATOM 0 HH TYR A 59 4.343 9.926 1.287 1.00 7.63 H new ATOM 948 N ASN A 60 11.726 4.750 2.475 1.00 12.38 N ATOM 949 CA ASN A 60 12.788 3.818 2.872 1.00 13.94 C ATOM 950 C ASN A 60 12.475 2.346 3.217 1.00 14.16 C ATOM 951 O ASN A 60 13.138 1.727 4.067 1.00 14.26 O ATOM 952 CB ASN A 60 13.703 4.462 3.995 1.00 19.23 C ATOM 953 CG ASN A 60 14.089 5.931 3.684 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.433 6.875 4.157 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.162 6.120 2.883 1.00 24.09 N ATOM 0 H ASN A 60 11.946 5.205 1.589 1.00 12.38 H new ATOM 0 HA ASN A 60 13.293 3.691 1.915 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.180 4.423 4.951 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.610 3.868 4.104 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.461 7.066 2.646 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.672 5.317 2.516 1.00 24.09 H new ATOM 962 N ILE A 61 11.424 1.844 2.584 1.00 11.08 N ATOM 963 CA ILE A 61 10.885 0.529 2.818 1.00 11.78 C ATOM 964 C ILE A 61 11.876 -0.506 2.230 1.00 13.74 C ATOM 965 O ILE A 61 12.487 -0.247 1.181 1.00 14.60 O ATOM 966 CB ILE A 61 9.445 0.510 2.325 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.562 1.383 3.214 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.857 -0.917 2.248 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.233 1.824 2.520 1.00 11.42 C ATOM 0 H ILE A 61 10.913 2.365 1.872 1.00 11.08 H new ATOM 0 HA ILE A 61 10.803 0.247 3.868 1.00 11.78 H new ATOM 0 HB ILE A 61 9.460 0.912 1.312 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.324 0.837 4.127 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.121 2.270 3.511 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.828 -0.868 1.890 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.452 -1.519 1.561 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.875 -1.372 3.238 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.652 2.441 3.205 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.464 2.397 1.622 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.654 0.941 2.248 1.00 11.42 H new ATOM 981 N GLN A 62 12.008 -1.715 2.838 1.00 13.97 N ATOM 982 CA GLN A 62 12.862 -2.747 2.349 1.00 15.52 C ATOM 983 C GLN A 62 12.112 -4.080 2.517 1.00 13.94 C ATOM 984 O GLN A 62 11.004 -4.112 2.982 1.00 12.15 O ATOM 985 CB GLN A 62 14.285 -2.803 3.046 1.00 19.53 C ATOM 986 CG GLN A 62 14.325 -3.223 4.524 1.00 26.38 C ATOM 987 CD GLN A 62 13.645 -2.357 5.613 1.00 30.61 C ATOM 988 OE1 GLN A 62 12.763 -2.741 6.341 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.123 -1.087 5.650 1.00 32.71 N ATOM 0 H GLN A 62 11.505 -1.969 3.688 1.00 13.97 H new ATOM 0 HA GLN A 62 13.084 -2.538 1.302 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.911 -3.493 2.481 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.742 -1.817 2.962 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.886 -4.219 4.586 1.00 26.38 H new ATOM 0 HG3 GLN A 62 15.375 -3.320 4.801 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.870 -0.805 5.016 1.00 32.71 H new ATOM 0 HE22 GLN A 62 13.735 -0.415 6.312 1.00 32.71 H new ATOM 998 N LYS A 63 12.620 -5.217 2.017 1.00 11.73 N ATOM 999 CA LYS A 63 12.037 -6.555 2.089 1.00 11.97 C ATOM 1000 C LYS A 63 11.463 -7.105 3.376 1.00 10.41 C ATOM 1001 O LYS A 63 12.038 -6.921 4.455 1.00 9.59 O ATOM 1002 CB LYS A 63 13.098 -7.559 1.610 1.00 13.73 C ATOM 1003 CG LYS A 63 12.731 -9.007 1.372 1.00 16.98 C ATOM 1004 CD LYS A 63 13.898 -9.805 0.734 1.00 20.19 C ATOM 1005 CE LYS A 63 13.621 -11.330 0.710 1.00 23.42 C ATOM 1006 NZ LYS A 63 14.576 -11.989 -0.199 1.00 25.97 N ATOM 0 H LYS A 63 13.510 -5.220 1.519 1.00 11.73 H new ATOM 0 HA LYS A 63 11.146 -6.428 1.474 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.508 -7.173 0.677 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.906 -7.548 2.342 1.00 13.73 H new ATOM 0 HG2 LYS A 63 12.450 -9.470 2.318 1.00 16.98 H new ATOM 0 HG3 LYS A 63 11.859 -9.058 0.721 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.064 -9.452 -0.284 1.00 20.19 H new ATOM 0 HD3 LYS A 63 14.815 -9.613 1.291 1.00 20.19 H new ATOM 0 HE2 LYS A 63 13.714 -11.743 1.714 1.00 23.42 H new ATOM 0 HE3 LYS A 63 12.599 -11.520 0.381 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 14.390 -13.012 -0.215 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 14.466 -11.602 -1.158 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.546 -11.819 0.134 1.00 25.97 H new ATOM 1020 N GLU A 64 10.177 -7.625 3.262 1.00 10.04 N ATOM 1021 CA GLU A 64 9.438 -8.268 4.322 1.00 10.94 C ATOM 1022 C GLU A 64 8.732 -7.305 5.320 1.00 9.74 C ATOM 1023 O GLU A 64 8.034 -7.712 6.238 1.00 9.42 O ATOM 1024 CB GLU A 64 10.294 -9.421 5.018 1.00 18.31 C ATOM 1025 CG GLU A 64 10.568 -10.558 4.032 1.00 24.16 C ATOM 1026 CD GLU A 64 11.645 -11.380 4.619 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.778 -10.926 4.891 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.389 -12.618 4.819 1.00 31.72 O ATOM 0 H GLU A 64 9.653 -7.584 2.388 1.00 10.04 H new ATOM 0 HA GLU A 64 8.593 -8.754 3.834 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.237 -9.012 5.381 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.758 -9.806 5.886 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.670 -11.155 3.871 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.868 -10.164 3.061 1.00 24.16 H new ATOM 1035 N SER A 65 8.852 -6.038 5.027 1.00 6.85 N ATOM 1036 CA SER A 65 8.067 -4.937 5.571 1.00 6.90 C ATOM 1037 C SER A 65 6.563 -5.032 5.392 1.00 4.72 C ATOM 1038 O SER A 65 6.050 -5.561 4.338 1.00 3.91 O ATOM 1039 CB SER A 65 8.690 -3.543 5.132 1.00 7.28 C ATOM 1040 OG SER A 65 8.084 -2.502 5.871 1.00 10.56 O ATOM 0 H SER A 65 9.548 -5.714 4.355 1.00 6.85 H new ATOM 0 HA SER A 65 8.152 -5.021 6.654 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.767 -3.544 5.301 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.535 -3.383 4.065 1.00 7.28 H new ATOM 0 HG SER A 65 8.469 -1.642 5.602 1.00 10.56 H new ATOM 1046 N THR A 66 5.757 -4.683 6.436 1.00 4.48 N ATOM 1047 CA THR A 66 4.315 -4.873 6.544 1.00 3.80 C ATOM 1048 C THR A 66 3.596 -3.562 6.392 1.00 4.60 C ATOM 1049 O THR A 66 3.780 -2.603 7.106 1.00 5.33 O ATOM 1050 CB THR A 66 3.776 -5.621 7.807 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.450 -6.896 7.997 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.369 -6.049 7.520 1.00 3.40 C ATOM 0 H THR A 66 6.141 -4.234 7.268 1.00 4.48 H new ATOM 0 HA THR A 66 4.100 -5.555 5.721 1.00 3.80 H new ATOM 0 HB THR A 66 3.904 -4.951 8.658 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.093 -7.339 8.795 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.965 -6.575 8.385 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.757 -5.171 7.311 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.360 -6.712 6.655 1.00 3.40 H new ATOM 1060 N LEU A 67 2.770 -3.419 5.332 1.00 4.17 N ATOM 1061 CA LEU A 67 2.040 -2.152 5.110 1.00 3.85 C ATOM 1062 C LEU A 67 0.546 -2.396 5.552 1.00 3.80 C ATOM 1063 O LEU A 67 -0.008 -3.448 5.265 1.00 5.54 O ATOM 1064 CB LEU A 67 1.867 -1.795 3.609 1.00 7.18 C ATOM 1065 CG LEU A 67 3.109 -1.526 2.752 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.772 -1.229 1.307 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.904 -0.405 3.392 1.00 11.66 C ATOM 0 H LEU A 67 2.595 -4.143 4.635 1.00 4.17 H new ATOM 0 HA LEU A 67 2.598 -1.380 5.640 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.316 -2.610 3.140 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.234 -0.910 3.554 1.00 7.18 H new ATOM 0 HG LEU A 67 3.715 -2.432 2.721 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.691 -1.047 0.749 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.247 -2.080 0.873 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.135 -0.346 1.256 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.792 -0.201 2.794 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.289 0.493 3.446 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.204 -0.700 4.398 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.031 -1.500 6.285 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.402 -1.572 6.750 1.00 4.17 C ATOM 1081 C HIS A 68 -2.315 -1.110 5.642 1.00 5.32 C ATOM 1082 O HIS A 68 -2.262 0.045 5.218 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.651 -0.795 8.076 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.587 -1.067 9.068 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.677 -0.514 9.013 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.580 -1.857 10.193 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.427 -0.978 10.091 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.686 -1.821 10.821 1.00 16.30 N ATOM 0 H HIS A 68 0.451 -0.656 6.596 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.621 -2.611 6.998 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.694 0.275 7.870 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.618 -1.079 8.490 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.009 0.132 8.297 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.426 -2.427 10.548 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.449 -0.701 10.305 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.176 -1.988 5.085 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.203 -1.636 4.129 1.00 3.97 C ATOM 1098 C LEU A 69 -5.463 -1.286 4.859 1.00 5.07 C ATOM 1099 O LEU A 69 -5.996 -2.093 5.574 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.565 -2.859 3.209 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.733 -2.822 2.208 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.772 -1.491 1.424 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.661 -4.030 1.203 1.00 9.96 C ATOM 0 H LEU A 69 -3.161 -2.984 5.305 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.822 -0.806 3.535 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.669 -3.093 2.634 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.749 -3.705 3.872 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.650 -2.904 2.791 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.610 -1.503 0.727 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.892 -0.662 2.121 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.842 -1.368 0.870 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.499 -3.976 0.509 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.725 -3.985 0.646 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.708 -4.968 1.757 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.006 0.002 4.817 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.081 0.520 5.562 1.00 6.26 C ATOM 1117 C VAL A 70 -8.044 1.243 4.621 1.00 9.22 C ATOM 1118 O VAL A 70 -7.653 1.792 3.591 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.505 1.559 6.567 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.597 2.234 7.481 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.490 0.839 7.539 1.00 8.54 C ATOM 0 H VAL A 70 -5.620 0.706 4.187 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.605 -0.283 6.081 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.038 2.332 5.956 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.119 2.945 8.154 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.322 2.756 6.857 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.107 1.468 8.065 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.085 1.565 8.244 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.007 0.051 8.086 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.677 0.404 6.958 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.346 1.177 4.926 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.461 1.845 4.224 1.00 16.06 C ATOM 1133 C LEU A 71 -10.412 3.371 4.271 1.00 18.09 C ATOM 1134 O LEU A 71 -9.973 3.934 5.276 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.821 1.257 4.810 1.00 17.10 C ATOM 1136 CG LEU A 71 -13.097 1.694 4.046 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.048 1.188 2.631 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -14.245 1.147 4.762 1.00 19.57 C ATOM 0 H LEU A 71 -9.674 0.623 5.717 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.380 1.628 3.159 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.764 0.169 4.802 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.915 1.564 5.852 1.00 17.10 H new ATOM 0 HG LEU A 71 -13.173 2.780 4.000 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -13.948 1.500 2.102 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.172 1.597 2.128 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.988 0.100 2.636 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -15.164 1.435 4.251 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -14.172 0.060 4.791 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -14.258 1.537 5.780 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.753 4.039 3.152 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.852 5.472 3.142 1.00 25.83 C ATOM 1152 C ARG A 72 -12.096 5.702 2.357 1.00 27.74 C ATOM 1153 O ARG A 72 -12.320 5.210 1.232 1.00 30.65 O ATOM 1154 CB ARG A 72 -9.594 6.240 2.663 1.00 28.49 C ATOM 1155 CG ARG A 72 -9.103 6.028 1.158 1.00 31.79 C ATOM 1156 CD ARG A 72 -7.854 6.934 0.959 1.00 34.05 C ATOM 1157 NE ARG A 72 -8.466 8.294 0.722 1.00 35.08 N ATOM 1158 CZ ARG A 72 -8.150 9.179 -0.253 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -7.337 8.878 -1.259 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -8.521 10.433 -0.081 1.00 35.02 N ATOM 0 H ARG A 72 -10.959 3.592 2.258 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.907 5.893 4.146 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.781 7.305 2.805 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -8.769 5.971 3.323 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -8.855 4.982 0.976 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -9.890 6.296 0.453 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -7.206 6.929 1.835 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -7.249 6.609 0.113 1.00 34.05 H new ATOM 0 HE ARG A 72 -9.201 8.578 1.370 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -6.923 7.948 -1.319 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -7.127 9.577 -1.972 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -9.026 10.704 0.763 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -8.303 11.131 -0.792 1.00 35.02 H new ATOM 1174 N LEU A 73 -12.908 6.673 2.926 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.130 7.184 2.368 1.00 30.76 C ATOM 1176 C LEU A 73 -14.018 8.749 2.310 1.00 32.18 C ATOM 1177 O LEU A 73 -13.100 9.390 2.815 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.368 6.646 3.178 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.483 5.095 3.208 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.524 4.623 4.312 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.776 4.415 1.967 1.00 29.11 C ATOM 0 H LEU A 73 -12.679 7.107 3.820 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.289 6.832 1.349 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.307 7.015 4.202 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.279 7.059 2.745 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.462 4.796 3.447 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.586 3.535 4.312 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.196 4.968 5.293 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.505 5.042 4.089 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.825 3.341 2.144 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.733 4.763 1.578 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -14.991 4.628 1.241 1.00 29.11 H new ATOM 1193 N ARG A 74 -14.885 9.485 1.570 1.00 33.82 N ATOM 1194 CA ARG A 74 -14.760 10.903 1.295 1.00 35.33 C ATOM 1195 C ARG A 74 -14.692 11.775 2.598 1.00 36.22 C ATOM 1196 O ARG A 74 -15.163 11.317 3.629 1.00 36.70 O ATOM 1197 CB ARG A 74 -15.980 11.376 0.404 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.155 10.578 -0.908 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.051 10.903 -1.909 1.00 39.75 C ATOM 1200 NE ARG A 74 -15.094 9.825 -2.993 1.00 41.13 N ATOM 1201 CZ ARG A 74 -14.198 9.727 -3.970 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.237 10.653 -4.195 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -14.121 8.627 -4.692 1.00 41.93 N ATOM 0 H ARG A 74 -15.714 9.074 1.141 1.00 33.82 H new ATOM 0 HA ARG A 74 -13.818 11.046 0.766 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.896 11.295 0.990 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -15.850 12.430 0.160 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.147 9.510 -0.690 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.126 10.807 -1.348 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.203 11.891 -2.343 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -14.078 10.917 -1.418 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.852 9.143 -2.965 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.175 11.478 -3.599 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.575 10.526 -4.961 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -14.750 7.847 -4.502 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -13.432 8.556 -5.441 1.00 41.93 H new ATOM 1217 N GLY A 75 -14.118 12.980 2.500 1.00 36.31 N ATOM 1218 CA GLY A 75 -14.074 13.864 3.643 1.00 36.07 C ATOM 1219 C GLY A 75 -12.892 13.536 4.606 1.00 36.16 C ATOM 1220 O GLY A 75 -12.701 14.281 5.572 1.00 36.26 O ATOM 0 H GLY A 75 -13.688 13.350 1.652 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -13.983 14.894 3.298 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -15.014 13.793 4.190 1.00 36.07 H new ATOM 1224 N GLY A 76 -12.138 12.468 4.433 1.00 36.05 N ATOM 1225 CA GLY A 76 -11.061 12.240 5.414 1.00 36.19 C ATOM 1226 C GLY A 76 -10.286 11.024 5.063 1.00 36.20 C ATOM 1227 O GLY A 76 -9.387 11.155 4.190 1.00 0.00 O ATOM 1228 OXT GLY A 76 -10.577 9.962 5.631 1.00 0.00 O ATOM 0 H GLY A 76 -12.227 11.781 3.684 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -10.398 13.105 5.443 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -11.487 12.132 6.412 1.00 36.19 H new TER 1232 GLY A 76