USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 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= 0.975 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -177:sc= 0 (180deg=-0.0155) USER MOD Single : A 1 MET N :NH3+ 166:sc= 2.56 (180deg=2.26) USER MOD Single : A 2 GLN : amide:sc= -0.626 X(o=-0.63,f=-0.22) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 170:sc= 1.25 (180deg=0.932) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0.14 X(o=0.14,f=-0.31) USER MOD Single : A 27 LYS NZ :NH3+ 179:sc= 1.59 (180deg=1.58) USER MOD Single : A 29 LYS NZ :NH3+ 177:sc= 0.0904 (180deg=0.0868) USER MOD Single : A 31 GLN : amide:sc= -0.102 K(o=-0.1,f=-0.73) USER MOD Single : A 33 LYS NZ :NH3+ -121:sc= 0.00568 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 41 GLN : amide:sc= 1.1 K(o=1.1,f=-3.2!) USER MOD Single : A 48 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.024) USER MOD Single : A 49 GLN : amide:sc= -0.0219 K(o=-0.022,f=-1.4!) USER MOD Single : A 55 THR OG1 : rot -40:sc= 1.26 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 60:sc= 0.114 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0.0375 K(o=0.037,f=-1.7) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 86:sc= 0.379 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.705 X(o=-0.71,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.402 -7.078 -5.157 1.00 9.67 N ATOM 2 CA MET A 1 11.458 -7.490 -3.753 1.00 10.38 C ATOM 3 C MET A 1 10.092 -7.691 -3.167 1.00 9.62 C ATOM 4 O MET A 1 9.066 -7.254 -3.686 1.00 9.62 O ATOM 5 CB MET A 1 12.249 -6.519 -2.880 1.00 13.77 C ATOM 6 CG MET A 1 11.642 -5.105 -2.689 1.00 16.29 C ATOM 7 SD MET A 1 12.833 -4.032 -1.868 1.00 17.17 S ATOM 8 CE MET A 1 11.572 -2.771 -1.569 1.00 16.11 C ATOM 0 H1 MET A 1 12.334 -6.724 -5.452 1.00 9.67 H new ATOM 0 H2 MET A 1 11.138 -7.892 -5.747 1.00 9.67 H new ATOM 0 H3 MET A 1 10.694 -6.324 -5.270 1.00 9.67 H new ATOM 0 HA MET A 1 11.983 -8.445 -3.758 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.376 -6.971 -1.896 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.244 -6.407 -3.310 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.367 -4.684 -3.656 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.729 -5.169 -2.097 1.00 16.29 H new ATOM 0 HE1 MET A 1 12.030 -1.904 -1.093 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.125 -2.471 -2.517 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.799 -3.177 -0.916 1.00 16.11 H new ATOM 20 N GLN A 2 9.996 -8.527 -2.096 1.00 9.27 N ATOM 21 CA GLN A 2 8.710 -8.991 -1.549 1.00 9.07 C ATOM 22 C GLN A 2 8.369 -8.088 -0.413 1.00 8.72 C ATOM 23 O GLN A 2 9.244 -7.692 0.401 1.00 8.22 O ATOM 24 CB GLN A 2 8.820 -10.452 -1.068 1.00 14.46 C ATOM 25 CG GLN A 2 7.642 -10.939 -0.249 1.00 17.01 C ATOM 26 CD GLN A 2 7.747 -12.444 0.137 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.984 -13.268 -0.332 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.642 -12.760 1.135 1.00 19.49 N ATOM 0 H GLN A 2 10.808 -8.890 -1.597 1.00 9.27 H new ATOM 0 HA GLN A 2 7.932 -8.962 -2.312 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.933 -11.099 -1.938 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.727 -10.557 -0.473 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.567 -10.341 0.659 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.723 -10.778 -0.813 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.267 -12.044 1.505 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.680 -13.710 1.504 1.00 19.49 H new ATOM 37 N ILE A 3 7.068 -7.673 -0.247 1.00 5.87 N ATOM 38 CA ILE A 3 6.567 -6.933 0.922 1.00 5.07 C ATOM 39 C ILE A 3 5.170 -7.407 1.247 1.00 4.01 C ATOM 40 O ILE A 3 4.513 -8.050 0.431 1.00 4.61 O ATOM 41 CB ILE A 3 6.621 -5.405 0.953 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.646 -4.765 -0.124 1.00 4.72 C ATOM 43 CG2 ILE A 3 8.089 -4.930 0.835 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.696 -3.235 -0.142 1.00 10.83 C ATOM 0 H ILE A 3 6.344 -7.855 -0.942 1.00 5.87 H new ATOM 0 HA ILE A 3 7.311 -7.180 1.679 1.00 5.07 H new ATOM 0 HB ILE A 3 6.250 -5.047 1.913 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.907 -5.143 -1.112 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.625 -5.087 0.081 1.00 4.72 H new ATOM 0 HG21 ILE A 3 8.122 -3.841 0.858 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.668 -5.328 1.668 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.512 -5.286 -0.104 1.00 5.58 H new ATOM 0 HD11 ILE A 3 5.008 -2.857 -0.898 1.00 10.83 H new ATOM 0 HD12 ILE A 3 5.407 -2.850 0.836 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.709 -2.907 -0.376 1.00 10.83 H new ATOM 56 N PHE A 4 4.811 -7.270 2.483 1.00 4.55 N ATOM 57 CA PHE A 4 3.557 -7.843 3.057 1.00 4.68 C ATOM 58 C PHE A 4 2.642 -6.663 3.417 1.00 5.30 C ATOM 59 O PHE A 4 3.015 -5.586 3.881 1.00 5.58 O ATOM 60 CB PHE A 4 3.825 -8.772 4.290 1.00 4.83 C ATOM 61 CG PHE A 4 4.877 -9.766 3.948 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.590 -10.773 3.025 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.094 -9.805 4.634 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.503 -11.817 2.821 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.075 -10.754 4.325 1.00 10.61 C ATOM 66 CZ PHE A 4 6.743 -11.763 3.403 1.00 8.90 C ATOM 0 H PHE A 4 5.367 -6.753 3.164 1.00 4.55 H new ATOM 0 HA PHE A 4 3.078 -8.489 2.321 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.139 -8.175 5.146 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.907 -9.284 4.578 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.665 -10.748 2.468 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.281 -9.088 5.419 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.230 -12.662 2.207 1.00 9.10 H new ATOM 0 HE2 PHE A 4 8.054 -10.713 4.779 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.480 -12.510 3.148 1.00 8.90 H new ATOM 76 N VAL A 5 1.350 -6.805 3.170 1.00 4.44 N ATOM 77 CA VAL A 5 0.357 -5.807 3.504 1.00 3.87 C ATOM 78 C VAL A 5 -0.682 -6.464 4.300 1.00 4.93 C ATOM 79 O VAL A 5 -1.124 -7.544 3.954 1.00 6.84 O ATOM 80 CB VAL A 5 -0.323 -5.216 2.288 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.600 -4.429 2.504 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.750 -4.414 1.498 1.00 9.13 C ATOM 0 H VAL A 5 0.959 -7.634 2.723 1.00 4.44 H new ATOM 0 HA VAL A 5 0.866 -5.001 4.033 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.711 -6.058 1.715 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.972 -4.068 1.545 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.350 -5.072 2.965 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.398 -3.580 3.158 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.295 -3.972 0.612 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.153 -3.624 2.131 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.556 -5.083 1.197 1.00 9.13 H new ATOM 92 N LYS A 6 -1.153 -5.848 5.345 1.00 6.04 N ATOM 93 CA LYS A 6 -2.111 -6.414 6.243 1.00 6.12 C ATOM 94 C LYS A 6 -3.245 -5.483 6.497 1.00 6.57 C ATOM 95 O LYS A 6 -3.027 -4.297 6.596 1.00 5.76 O ATOM 96 CB LYS A 6 -1.468 -6.710 7.602 1.00 7.45 C ATOM 97 CG LYS A 6 -2.265 -7.814 8.297 1.00 11.12 C ATOM 98 CD LYS A 6 -1.595 -8.330 9.561 1.00 14.54 C ATOM 99 CE LYS A 6 -2.387 -9.462 10.191 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.759 -10.036 11.365 1.00 20.55 N ATOM 0 H LYS A 6 -0.868 -4.903 5.603 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.473 -7.327 5.770 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.432 -7.020 7.469 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.455 -5.810 8.217 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -3.256 -7.435 8.547 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.406 -8.643 7.604 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.589 -8.677 9.325 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.491 -7.515 10.277 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -3.376 -9.093 10.464 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.533 -10.247 9.449 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.356 -10.801 11.739 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.827 -10.419 11.108 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -1.643 -9.301 12.091 1.00 20.55 H new ATOM 114 N THR A 7 -4.505 -5.957 6.577 1.00 7.41 N ATOM 115 CA THR A 7 -5.649 -5.065 6.721 1.00 7.48 C ATOM 116 C THR A 7 -6.052 -4.824 8.169 1.00 8.75 C ATOM 117 O THR A 7 -5.658 -5.548 9.076 1.00 8.58 O ATOM 118 CB THR A 7 -6.891 -5.410 5.937 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.527 -6.600 6.377 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.623 -5.604 4.414 1.00 9.17 C ATOM 0 H THR A 7 -4.744 -6.948 6.544 1.00 7.41 H new ATOM 0 HA THR A 7 -5.245 -4.155 6.277 1.00 7.48 H new ATOM 0 HB THR A 7 -7.534 -4.547 6.110 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.324 -6.766 5.831 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.557 -5.850 3.909 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.216 -4.683 3.996 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.908 -6.415 4.271 1.00 9.17 H new ATOM 128 N LEU A 8 -6.932 -3.847 8.363 1.00 9.84 N ATOM 129 CA LEU A 8 -7.631 -3.669 9.618 1.00 14.15 C ATOM 130 C LEU A 8 -8.441 -4.856 10.094 1.00 17.37 C ATOM 131 O LEU A 8 -8.175 -5.338 11.205 1.00 17.01 O ATOM 132 CB LEU A 8 -8.690 -2.431 9.498 1.00 16.63 C ATOM 133 CG LEU A 8 -9.414 -1.997 10.785 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.479 -1.793 11.982 1.00 19.31 C ATOM 135 CD2 LEU A 8 -10.162 -0.691 10.454 1.00 18.59 C ATOM 0 H LEU A 8 -7.176 -3.159 7.650 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.828 -3.498 10.335 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.156 -1.567 9.103 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.445 -2.703 8.761 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.092 -2.793 11.093 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.062 -1.488 12.851 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -7.961 -2.726 12.202 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -7.749 -1.019 11.745 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -10.693 -0.342 11.339 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.446 0.068 10.137 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -10.876 -0.874 9.651 1.00 18.59 H new ATOM 147 N THR A 9 -9.207 -5.490 9.209 1.00 18.33 N ATOM 148 CA THR A 9 -9.789 -6.749 9.654 1.00 19.24 C ATOM 149 C THR A 9 -8.886 -7.923 9.497 1.00 19.48 C ATOM 150 O THR A 9 -9.286 -8.993 9.911 1.00 23.14 O ATOM 151 CB THR A 9 -11.142 -7.118 9.017 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.126 -6.967 7.613 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.275 -6.207 9.593 1.00 19.70 C ATOM 0 H THR A 9 -9.426 -5.186 8.260 1.00 18.33 H new ATOM 0 HA THR A 9 -9.952 -6.539 10.711 1.00 19.24 H new ATOM 0 HB THR A 9 -11.328 -8.165 9.256 1.00 18.97 H new ATOM 0 HG1 THR A 9 -12.002 -7.212 7.248 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.227 -6.477 9.135 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.339 -6.345 10.672 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.050 -5.163 9.373 1.00 19.70 H new ATOM 161 N GLY A 10 -7.621 -7.726 9.044 1.00 19.43 N ATOM 162 CA GLY A 10 -6.553 -8.687 9.378 1.00 18.74 C ATOM 163 C GLY A 10 -6.284 -9.660 8.229 1.00 17.62 C ATOM 164 O GLY A 10 -5.680 -10.672 8.498 1.00 19.74 O ATOM 0 H GLY A 10 -7.328 -6.938 8.467 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.638 -8.145 9.617 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.834 -9.247 10.270 1.00 18.74 H new ATOM 168 N LYS A 11 -6.548 -9.276 6.964 1.00 13.56 N ATOM 169 CA LYS A 11 -6.247 -10.087 5.825 1.00 11.91 C ATOM 170 C LYS A 11 -4.824 -9.779 5.350 1.00 10.18 C ATOM 171 O LYS A 11 -4.408 -8.642 5.371 1.00 9.10 O ATOM 172 CB LYS A 11 -7.236 -9.775 4.646 1.00 13.43 C ATOM 173 CG LYS A 11 -7.074 -10.764 3.472 1.00 16.69 C ATOM 174 CD LYS A 11 -8.148 -10.880 2.411 1.00 17.92 C ATOM 175 CE LYS A 11 -7.751 -11.934 1.401 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.690 -12.142 0.193 1.00 21.93 N ATOM 0 H LYS A 11 -6.980 -8.382 6.730 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.343 -11.134 6.112 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -8.261 -9.815 5.014 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.065 -8.759 4.289 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -6.145 -10.509 2.963 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.939 -11.756 3.903 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -9.101 -11.143 2.871 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.288 -9.920 1.914 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.761 -11.681 1.020 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.658 -12.886 1.924 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.228 -12.761 -0.503 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.576 -12.582 0.514 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.899 -11.223 -0.246 1.00 21.93 H new ATOM 190 N THR A 12 -3.995 -10.848 5.126 1.00 9.63 N ATOM 191 CA THR A 12 -2.660 -10.646 4.787 1.00 9.85 C ATOM 192 C THR A 12 -2.317 -10.889 3.317 1.00 11.66 C ATOM 193 O THR A 12 -2.714 -11.920 2.809 1.00 12.33 O ATOM 194 CB THR A 12 -1.607 -11.403 5.632 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.826 -11.204 7.019 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.167 -10.871 5.396 1.00 9.63 C ATOM 0 H THR A 12 -4.281 -11.825 5.188 1.00 9.63 H new ATOM 0 HA THR A 12 -2.587 -9.583 5.018 1.00 9.85 H new ATOM 0 HB THR A 12 -1.706 -12.446 5.331 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.149 -11.694 7.531 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.534 -11.434 6.011 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.097 -10.989 4.345 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.120 -9.816 5.666 1.00 9.63 H new ATOM 204 N ILE A 13 -1.750 -9.910 2.676 1.00 10.42 N ATOM 205 CA ILE A 13 -1.570 -9.946 1.214 1.00 11.84 C ATOM 206 C ILE A 13 -0.064 -9.865 1.012 1.00 10.55 C ATOM 207 O ILE A 13 0.693 -9.209 1.736 1.00 11.92 O ATOM 208 CB ILE A 13 -2.245 -8.679 0.594 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.770 -8.587 1.021 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.996 -8.629 -0.948 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.508 -7.219 0.794 1.00 16.46 C ATOM 0 H ILE A 13 -1.396 -9.065 3.124 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.005 -10.832 0.752 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.782 -7.778 0.996 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.318 -9.358 0.479 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.838 -8.833 2.081 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.472 -7.741 -1.365 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.924 -8.591 -1.142 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.418 -9.520 -1.414 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.541 -7.303 1.131 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.004 -6.435 1.360 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.492 -6.968 -0.267 1.00 16.46 H new ATOM 223 N THR A 14 0.416 -10.658 -0.030 1.00 9.39 N ATOM 224 CA THR A 14 1.765 -10.513 -0.499 1.00 9.63 C ATOM 225 C THR A 14 1.916 -9.759 -1.741 1.00 11.20 C ATOM 226 O THR A 14 1.204 -9.921 -2.745 1.00 11.63 O ATOM 227 CB THR A 14 2.434 -11.822 -0.710 1.00 10.38 C ATOM 228 OG1 THR A 14 2.453 -12.539 0.508 1.00 16.30 O ATOM 229 CG2 THR A 14 3.909 -11.655 -1.099 1.00 11.66 C ATOM 0 H THR A 14 -0.133 -11.369 -0.514 1.00 9.39 H new ATOM 0 HA THR A 14 2.233 -9.948 0.307 1.00 9.63 H new ATOM 0 HB THR A 14 1.882 -12.331 -1.500 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.893 -13.404 0.371 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.360 -12.636 -1.244 1.00 11.66 H new ATOM 0 HG22 THR A 14 3.979 -11.083 -2.024 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.437 -11.126 -0.305 1.00 11.66 H new ATOM 237 N LEU A 15 2.882 -8.839 -1.797 1.00 8.29 N ATOM 238 CA LEU A 15 3.156 -8.006 -2.920 1.00 9.03 C ATOM 239 C LEU A 15 4.611 -8.101 -3.443 1.00 8.59 C ATOM 240 O LEU A 15 5.555 -8.430 -2.709 1.00 7.79 O ATOM 241 CB LEU A 15 2.802 -6.487 -2.778 1.00 11.08 C ATOM 242 CG LEU A 15 1.325 -6.268 -2.346 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.138 -4.783 -1.986 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.345 -6.628 -3.500 1.00 15.27 C ATOM 0 H LEU A 15 3.511 -8.664 -1.013 1.00 8.29 H new ATOM 0 HA LEU A 15 2.462 -8.438 -3.641 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.465 -6.028 -2.045 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.980 -5.984 -3.728 1.00 11.08 H new ATOM 0 HG LEU A 15 1.109 -6.911 -1.493 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.106 -4.610 -1.680 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.808 -4.520 -1.168 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.367 -4.166 -2.855 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.681 -6.465 -3.170 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.553 -5.997 -4.364 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.476 -7.674 -3.775 1.00 15.27 H new ATOM 256 N GLU A 16 4.774 -7.789 -4.734 1.00 11.04 N ATOM 257 CA GLU A 16 6.044 -7.739 -5.486 1.00 11.50 C ATOM 258 C GLU A 16 6.277 -6.301 -5.997 1.00 10.13 C ATOM 259 O GLU A 16 5.461 -5.784 -6.690 1.00 9.83 O ATOM 260 CB GLU A 16 6.060 -8.798 -6.562 1.00 17.22 C ATOM 261 CG GLU A 16 7.420 -8.947 -7.218 1.00 23.33 C ATOM 262 CD GLU A 16 8.586 -9.345 -6.299 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.380 -10.248 -5.393 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.729 -8.796 -6.425 1.00 28.90 O ATOM 0 H GLU A 16 3.976 -7.549 -5.323 1.00 11.04 H new ATOM 0 HA GLU A 16 6.889 -7.976 -4.839 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.763 -9.754 -6.130 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.320 -8.549 -7.322 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.338 -9.694 -8.007 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.672 -8.002 -7.699 1.00 23.33 H new ATOM 271 N VAL A 17 7.353 -5.670 -5.466 1.00 8.99 N ATOM 272 CA VAL A 17 7.549 -4.253 -5.577 1.00 8.85 C ATOM 273 C VAL A 17 9.066 -4.086 -5.804 1.00 8.04 C ATOM 274 O VAL A 17 9.826 -5.010 -5.578 1.00 8.99 O ATOM 275 CB VAL A 17 7.225 -3.415 -4.358 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.732 -3.416 -4.158 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.907 -3.964 -3.054 1.00 10.54 C ATOM 0 H VAL A 17 8.093 -6.152 -4.955 1.00 8.99 H new ATOM 0 HA VAL A 17 6.875 -3.906 -6.360 1.00 8.85 H new ATOM 0 HB VAL A 17 7.607 -2.409 -4.534 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.482 -2.816 -3.283 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.247 -2.994 -5.038 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.386 -4.439 -4.008 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.643 -3.327 -2.210 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.563 -4.981 -2.864 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.989 -3.965 -3.182 1.00 10.54 H new ATOM 287 N GLU A 18 9.528 -2.896 -6.137 1.00 7.29 N ATOM 288 CA GLU A 18 10.897 -2.520 -6.198 1.00 7.08 C ATOM 289 C GLU A 18 11.010 -1.126 -5.457 1.00 6.45 C ATOM 290 O GLU A 18 9.980 -0.470 -5.380 1.00 5.28 O ATOM 291 CB GLU A 18 11.382 -2.358 -7.616 1.00 10.28 C ATOM 292 CG GLU A 18 11.430 -3.738 -8.287 1.00 12.65 C ATOM 293 CD GLU A 18 12.639 -4.577 -7.885 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.753 -5.107 -6.754 1.00 14.33 O ATOM 295 OE2 GLU A 18 13.543 -4.705 -8.749 1.00 18.17 O ATOM 0 H GLU A 18 8.904 -2.129 -6.385 1.00 7.29 H new ATOM 0 HA GLU A 18 11.508 -3.296 -5.737 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.717 -1.694 -8.168 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.371 -1.900 -7.626 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.521 -4.285 -8.037 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.435 -3.606 -9.369 1.00 12.65 H new ATOM 302 N PRO A 19 12.106 -0.629 -4.926 1.00 7.24 N ATOM 303 CA PRO A 19 12.142 0.702 -4.257 1.00 7.07 C ATOM 304 C PRO A 19 11.725 1.934 -5.032 1.00 6.65 C ATOM 305 O PRO A 19 11.283 2.915 -4.469 1.00 6.37 O ATOM 306 CB PRO A 19 13.580 0.927 -3.926 1.00 7.61 C ATOM 307 CG PRO A 19 14.203 -0.522 -3.912 1.00 8.16 C ATOM 308 CD PRO A 19 13.383 -1.254 -4.931 1.00 7.49 C ATOM 0 HA PRO A 19 11.416 0.624 -3.448 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.065 1.562 -4.667 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.694 1.419 -2.960 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.260 -0.509 -4.179 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.128 -0.983 -2.927 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.843 -1.195 -5.918 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.301 -2.312 -4.680 1.00 7.49 H new ATOM 316 N SER A 20 11.680 1.841 -6.400 1.00 6.80 N ATOM 317 CA SER A 20 11.130 2.957 -7.167 1.00 6.28 C ATOM 318 C SER A 20 9.650 2.861 -7.543 1.00 8.45 C ATOM 319 O SER A 20 9.085 3.761 -8.194 1.00 7.26 O ATOM 320 CB SER A 20 11.880 3.149 -8.479 1.00 8.57 C ATOM 321 OG SER A 20 11.841 1.893 -9.202 1.00 11.13 O ATOM 0 H SER A 20 12.003 1.044 -6.948 1.00 6.80 H new ATOM 0 HA SER A 20 11.247 3.790 -6.474 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.421 3.943 -9.068 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.911 3.448 -8.289 1.00 8.57 H new ATOM 0 HG SER A 20 12.317 1.991 -10.053 1.00 11.13 H new ATOM 327 N ASP A 21 8.880 1.792 -7.131 1.00 7.50 N ATOM 328 CA ASP A 21 7.462 1.808 -7.234 1.00 7.70 C ATOM 329 C ASP A 21 6.806 2.979 -6.493 1.00 7.08 C ATOM 330 O ASP A 21 7.069 3.124 -5.319 1.00 8.11 O ATOM 331 CB ASP A 21 6.951 0.487 -6.643 1.00 11.00 C ATOM 332 CG ASP A 21 6.878 -0.545 -7.723 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.154 -0.279 -8.689 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.399 -1.671 -7.568 1.00 18.03 O ATOM 0 H ASP A 21 9.263 0.935 -6.733 1.00 7.50 H new ATOM 0 HA ASP A 21 7.198 1.929 -8.285 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.616 0.150 -5.848 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.967 0.632 -6.196 1.00 11.00 H new ATOM 339 N THR A 22 5.906 3.759 -7.033 1.00 5.37 N ATOM 340 CA THR A 22 5.102 4.754 -6.322 1.00 6.01 C ATOM 341 C THR A 22 3.974 4.042 -5.547 1.00 8.01 C ATOM 342 O THR A 22 3.783 2.845 -5.631 1.00 8.11 O ATOM 343 CB THR A 22 4.419 5.800 -7.243 1.00 8.92 C ATOM 344 OG1 THR A 22 3.627 5.238 -8.298 1.00 10.22 O ATOM 345 CG2 THR A 22 5.558 6.528 -7.997 1.00 9.65 C ATOM 0 H THR A 22 5.693 3.726 -8.030 1.00 5.37 H new ATOM 0 HA THR A 22 5.802 5.280 -5.673 1.00 6.01 H new ATOM 0 HB THR A 22 3.782 6.408 -6.600 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.231 5.960 -8.830 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.132 7.279 -8.663 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.218 7.013 -7.278 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.127 5.805 -8.582 1.00 9.65 H new ATOM 353 N ILE A 23 3.163 4.737 -4.668 1.00 8.32 N ATOM 354 CA ILE A 23 2.107 3.997 -3.993 1.00 9.92 C ATOM 355 C ILE A 23 0.854 3.751 -4.888 1.00 10.01 C ATOM 356 O ILE A 23 0.078 2.815 -4.652 1.00 8.71 O ATOM 357 CB ILE A 23 1.854 4.691 -2.638 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.032 4.971 -1.747 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.721 4.093 -1.839 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.942 3.817 -1.315 1.00 12.30 C ATOM 0 H ILE A 23 3.234 5.730 -4.444 1.00 8.32 H new ATOM 0 HA ILE A 23 2.417 2.972 -3.788 1.00 9.92 H new ATOM 0 HB ILE A 23 1.560 5.675 -3.002 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.656 5.708 -2.253 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.652 5.444 -0.841 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.609 4.638 -0.902 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.204 4.162 -2.411 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.939 3.046 -1.626 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.738 4.201 -0.677 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.358 3.080 -0.764 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.378 3.348 -2.197 1.00 12.30 H new ATOM 372 N GLU A 24 0.724 4.588 -5.964 1.00 9.54 N ATOM 373 CA GLU A 24 -0.253 4.439 -6.991 1.00 11.81 C ATOM 374 C GLU A 24 -0.061 3.157 -7.759 1.00 11.14 C ATOM 375 O GLU A 24 -1.058 2.415 -7.935 1.00 10.62 O ATOM 376 CB GLU A 24 -0.171 5.664 -8.015 1.00 19.24 C ATOM 377 CG GLU A 24 -1.178 5.500 -9.199 1.00 27.76 C ATOM 378 CD GLU A 24 -1.076 6.612 -10.219 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.381 7.764 -9.921 1.00 36.51 O ATOM 380 OE2 GLU A 24 -0.704 6.311 -11.372 1.00 34.80 O ATOM 0 H GLU A 24 1.332 5.394 -6.107 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.229 4.417 -6.506 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.380 6.594 -7.486 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.843 5.742 -8.408 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.998 4.545 -9.692 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.193 5.469 -8.804 1.00 27.76 H new ATOM 387 N ASN A 25 1.205 2.745 -7.979 1.00 9.43 N ATOM 388 CA ASN A 25 1.552 1.396 -8.408 1.00 10.96 C ATOM 389 C ASN A 25 1.261 0.273 -7.423 1.00 9.68 C ATOM 390 O ASN A 25 0.841 -0.791 -7.836 1.00 9.33 O ATOM 391 CB ASN A 25 3.063 1.366 -8.674 1.00 16.78 C ATOM 392 CG ASN A 25 3.455 2.056 -9.957 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.694 2.598 -10.740 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.806 2.052 -10.224 1.00 24.70 N ATOM 0 H ASN A 25 2.015 3.354 -7.859 1.00 9.43 H new ATOM 0 HA ASN A 25 0.923 1.206 -9.278 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.581 1.841 -7.841 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.399 0.330 -8.709 1.00 16.78 H new ATOM 0 HD21 ASN A 25 5.160 2.499 -11.069 1.00 24.70 H new ATOM 0 HD22 ASN A 25 5.453 1.602 -9.576 1.00 24.70 H new ATOM 401 N VAL A 26 1.517 0.448 -6.119 1.00 6.52 N ATOM 402 CA VAL A 26 1.277 -0.543 -5.075 1.00 5.53 C ATOM 403 C VAL A 26 -0.216 -0.796 -4.967 1.00 4.42 C ATOM 404 O VAL A 26 -0.693 -1.907 -4.801 1.00 3.40 O ATOM 405 CB VAL A 26 1.976 -0.163 -3.762 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.578 -1.114 -2.586 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.445 -0.245 -3.944 1.00 8.12 C ATOM 0 H VAL A 26 1.911 1.316 -5.755 1.00 6.52 H new ATOM 0 HA VAL A 26 1.733 -1.497 -5.340 1.00 5.53 H new ATOM 0 HB VAL A 26 1.663 0.850 -3.511 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.097 -0.807 -1.678 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.501 -1.062 -2.424 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.858 -2.138 -2.835 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.943 0.025 -3.012 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.721 -1.262 -4.222 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.753 0.442 -4.732 1.00 8.12 H new ATOM 417 N LYS A 27 -1.106 0.262 -5.074 1.00 2.64 N ATOM 418 CA LYS A 27 -2.518 0.116 -4.870 1.00 4.14 C ATOM 419 C LYS A 27 -3.087 -0.660 -6.099 1.00 5.58 C ATOM 420 O LYS A 27 -3.917 -1.563 -5.976 1.00 4.11 O ATOM 421 CB LYS A 27 -3.258 1.454 -4.770 1.00 3.97 C ATOM 422 CG LYS A 27 -3.038 2.264 -3.502 1.00 7.45 C ATOM 423 CD LYS A 27 -4.023 3.412 -3.175 1.00 9.02 C ATOM 424 CE LYS A 27 -3.580 4.706 -3.909 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.448 5.853 -3.599 1.00 15.47 N ATOM 0 H LYS A 27 -0.820 1.213 -5.304 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.668 -0.406 -3.925 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.966 2.069 -5.621 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.326 1.260 -4.869 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.047 1.571 -2.661 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -2.037 2.692 -3.552 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -5.032 3.136 -3.481 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.052 3.584 -2.099 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.554 4.945 -3.630 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.586 4.530 -4.985 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.101 6.696 -4.099 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -5.420 5.645 -3.904 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.437 6.030 -2.574 1.00 15.47 H new ATOM 439 N ALA A 28 -2.576 -0.436 -7.307 1.00 6.61 N ATOM 440 CA ALA A 28 -2.892 -1.162 -8.482 1.00 7.74 C ATOM 441 C ALA A 28 -2.542 -2.654 -8.464 1.00 9.17 C ATOM 442 O ALA A 28 -3.285 -3.511 -8.872 1.00 11.45 O ATOM 443 CB ALA A 28 -2.189 -0.523 -9.692 1.00 7.68 C ATOM 0 H ALA A 28 -1.894 0.304 -7.476 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.979 -1.107 -8.547 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.435 -1.084 -10.594 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.523 0.508 -9.804 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.110 -0.540 -9.537 1.00 7.68 H new ATOM 449 N LYS A 29 -1.361 -3.066 -7.942 1.00 8.96 N ATOM 450 CA LYS A 29 -1.056 -4.475 -7.671 1.00 7.90 C ATOM 451 C LYS A 29 -1.968 -5.152 -6.700 1.00 6.92 C ATOM 452 O LYS A 29 -2.338 -6.304 -6.883 1.00 6.87 O ATOM 453 CB LYS A 29 0.380 -4.674 -7.159 1.00 10.28 C ATOM 454 CG LYS A 29 1.512 -4.190 -8.098 1.00 14.94 C ATOM 455 CD LYS A 29 2.840 -3.944 -7.364 1.00 19.69 C ATOM 456 CE LYS A 29 3.924 -3.242 -8.216 1.00 22.63 C ATOM 457 NZ LYS A 29 4.461 -4.220 -9.215 1.00 24.98 N ATOM 0 H LYS A 29 -0.603 -2.428 -7.701 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.198 -4.938 -8.648 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.479 -4.154 -6.206 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.529 -5.735 -6.961 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.669 -4.932 -8.881 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.199 -3.269 -8.590 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.644 -3.340 -6.478 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.231 -4.900 -7.017 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.501 -2.376 -8.725 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.727 -2.875 -7.577 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.155 -3.745 -9.827 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.921 -5.008 -8.716 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.680 -4.587 -9.796 1.00 24.98 H new ATOM 471 N ILE A 30 -2.402 -4.422 -5.624 1.00 4.57 N ATOM 472 CA ILE A 30 -3.538 -4.813 -4.793 1.00 5.58 C ATOM 473 C ILE A 30 -4.879 -4.864 -5.516 1.00 7.26 C ATOM 474 O ILE A 30 -5.645 -5.825 -5.252 1.00 9.46 O ATOM 475 CB ILE A 30 -3.606 -4.084 -3.500 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.362 -4.172 -2.655 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.906 -4.519 -2.655 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.281 -3.187 -1.514 1.00 2.00 C ATOM 0 H ILE A 30 -1.960 -3.552 -5.328 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.326 -5.853 -4.545 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.688 -3.033 -3.777 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.291 -5.180 -2.247 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.495 -4.027 -3.299 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.929 -3.969 -1.714 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.805 -4.294 -3.229 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.865 -5.589 -2.449 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.348 -3.336 -0.971 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.314 -2.171 -1.907 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.123 -3.342 -0.839 1.00 2.00 H new ATOM 490 N GLN A 31 -5.193 -3.946 -6.429 1.00 7.06 N ATOM 491 CA GLN A 31 -6.401 -3.932 -7.185 1.00 8.67 C ATOM 492 C GLN A 31 -6.635 -5.139 -8.045 1.00 10.90 C ATOM 493 O GLN A 31 -7.739 -5.622 -8.019 1.00 9.63 O ATOM 494 CB GLN A 31 -6.388 -2.685 -8.011 1.00 9.12 C ATOM 495 CG GLN A 31 -7.616 -2.472 -8.893 1.00 10.76 C ATOM 496 CD GLN A 31 -7.405 -1.409 -10.004 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.319 -0.944 -10.371 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.558 -1.072 -10.664 1.00 14.76 N ATOM 0 H GLN A 31 -4.573 -3.168 -6.656 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.232 -3.955 -6.480 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.287 -1.829 -7.344 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.503 -2.700 -8.647 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.890 -3.420 -9.356 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.455 -2.169 -8.267 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.452 -1.457 -10.359 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.522 -0.436 -11.461 1.00 14.76 H new ATOM 507 N ASP A 32 -5.524 -5.604 -8.620 1.00 10.93 N ATOM 508 CA ASP A 32 -5.384 -6.816 -9.361 1.00 14.01 C ATOM 509 C ASP A 32 -5.682 -8.082 -8.531 1.00 14.04 C ATOM 510 O ASP A 32 -6.296 -9.004 -9.019 1.00 13.39 O ATOM 511 CB ASP A 32 -3.850 -6.870 -9.882 1.00 18.01 C ATOM 512 CG ASP A 32 -3.717 -7.733 -11.033 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.101 -7.425 -12.189 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.210 -8.900 -10.778 1.00 25.17 O ATOM 0 H ASP A 32 -4.645 -5.090 -8.564 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.109 -6.811 -10.175 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.515 -5.865 -10.138 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.204 -7.227 -9.080 1.00 18.01 H new ATOM 519 N LYS A 33 -5.235 -8.037 -7.262 1.00 14.22 N ATOM 520 CA LYS A 33 -5.388 -9.088 -6.284 1.00 14.00 C ATOM 521 C LYS A 33 -6.803 -9.171 -5.755 1.00 12.37 C ATOM 522 O LYS A 33 -7.357 -10.229 -5.577 1.00 12.17 O ATOM 523 CB LYS A 33 -4.416 -8.840 -5.107 1.00 18.62 C ATOM 524 CG LYS A 33 -2.914 -8.923 -5.386 1.00 24.00 C ATOM 525 CD LYS A 33 -2.386 -10.290 -4.848 1.00 27.61 C ATOM 526 CE LYS A 33 -0.904 -10.548 -5.020 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.573 -11.874 -4.489 1.00 30.06 N ATOM 0 H LYS A 33 -4.739 -7.226 -6.892 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.160 -10.034 -6.776 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.626 -7.850 -4.703 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.650 -9.560 -4.323 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.722 -8.837 -6.455 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.392 -8.098 -4.901 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.624 -10.356 -3.786 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.933 -11.089 -5.348 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.634 -10.489 -6.074 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.328 -9.782 -4.500 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.136 -11.779 -3.734 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.431 -12.318 -4.104 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.189 -12.467 -5.252 1.00 30.06 H new ATOM 541 N GLU A 34 -7.391 -8.041 -5.318 1.00 10.11 N ATOM 542 CA GLU A 34 -8.452 -8.086 -4.359 1.00 10.07 C ATOM 543 C GLU A 34 -9.679 -7.282 -4.824 1.00 9.32 C ATOM 544 O GLU A 34 -10.758 -7.298 -4.239 1.00 11.61 O ATOM 545 CB GLU A 34 -8.025 -7.448 -3.066 1.00 14.77 C ATOM 546 CG GLU A 34 -7.013 -8.363 -2.185 1.00 18.75 C ATOM 547 CD GLU A 34 -7.565 -9.717 -1.794 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.718 -9.866 -1.303 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.804 -10.687 -1.899 1.00 25.19 O ATOM 0 H GLU A 34 -7.134 -7.103 -5.626 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.698 -9.141 -4.238 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.542 -6.496 -3.284 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.911 -7.227 -2.471 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.092 -8.510 -2.750 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.747 -7.818 -1.279 1.00 18.75 H new ATOM 556 N GLY A 35 -9.631 -6.617 -6.028 1.00 7.22 N ATOM 557 CA GLY A 35 -10.851 -5.834 -6.445 1.00 6.29 C ATOM 558 C GLY A 35 -11.235 -4.552 -5.700 1.00 6.93 C ATOM 559 O GLY A 35 -12.345 -4.159 -5.656 1.00 7.41 O ATOM 0 H GLY A 35 -8.841 -6.602 -6.674 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.723 -5.572 -7.495 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.704 -6.510 -6.387 1.00 6.29 H new ATOM 563 N ILE A 36 -10.200 -3.893 -5.064 1.00 5.86 N ATOM 564 CA ILE A 36 -10.422 -2.693 -4.265 1.00 6.07 C ATOM 565 C ILE A 36 -9.966 -1.537 -5.200 1.00 6.36 C ATOM 566 O ILE A 36 -8.757 -1.565 -5.483 1.00 6.18 O ATOM 567 CB ILE A 36 -9.606 -2.558 -2.994 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.850 -3.801 -2.126 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.962 -1.226 -2.242 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.822 -3.840 -0.990 1.00 9.49 C ATOM 0 H ILE A 36 -9.226 -4.193 -5.107 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.461 -2.703 -3.937 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.544 -2.500 -3.231 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.860 -3.779 -1.716 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.772 -4.703 -2.733 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.365 -1.150 -1.333 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.748 -0.375 -2.889 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.020 -1.227 -1.981 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.995 -4.722 -0.373 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.817 -3.882 -1.410 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.922 -2.944 -0.378 1.00 9.49 H new ATOM 582 N PRO A 37 -10.764 -0.595 -5.735 1.00 8.65 N ATOM 583 CA PRO A 37 -10.229 0.518 -6.497 1.00 9.18 C ATOM 584 C PRO A 37 -9.026 1.210 -5.763 1.00 9.85 C ATOM 585 O PRO A 37 -9.184 1.317 -4.536 1.00 8.51 O ATOM 586 CB PRO A 37 -11.434 1.417 -6.752 1.00 11.42 C ATOM 587 CG PRO A 37 -12.664 0.446 -6.566 1.00 9.27 C ATOM 588 CD PRO A 37 -12.233 -0.611 -5.635 1.00 8.33 C ATOM 0 HA PRO A 37 -9.779 0.216 -7.443 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.470 2.249 -6.049 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.410 1.847 -7.754 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.525 0.984 -6.169 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.968 0.019 -7.522 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.566 -0.407 -4.617 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.642 -1.582 -5.916 1.00 8.33 H new ATOM 596 N PRO A 38 -7.975 1.722 -6.377 1.00 8.71 N ATOM 597 CA PRO A 38 -7.035 2.663 -5.745 1.00 9.08 C ATOM 598 C PRO A 38 -7.571 3.899 -5.051 1.00 9.28 C ATOM 599 O PRO A 38 -6.920 4.317 -4.078 1.00 6.50 O ATOM 600 CB PRO A 38 -6.126 3.206 -6.892 1.00 10.31 C ATOM 601 CG PRO A 38 -6.047 2.016 -7.846 1.00 10.81 C ATOM 602 CD PRO A 38 -7.481 1.337 -7.699 1.00 12.00 C ATOM 0 HA PRO A 38 -6.575 2.074 -4.952 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.560 4.083 -7.373 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.142 3.498 -6.526 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.855 2.333 -8.871 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.246 1.330 -7.569 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.157 1.679 -8.483 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.411 0.253 -7.789 1.00 12.00 H new ATOM 610 N ASP A 39 -8.746 4.385 -5.458 1.00 11.20 N ATOM 611 CA ASP A 39 -9.518 5.319 -4.664 1.00 14.96 C ATOM 612 C ASP A 39 -9.839 4.887 -3.243 1.00 13.99 C ATOM 613 O ASP A 39 -9.606 5.612 -2.275 1.00 13.75 O ATOM 614 CB ASP A 39 -10.909 5.639 -5.335 1.00 24.16 C ATOM 615 CG ASP A 39 -10.796 6.233 -6.711 1.00 31.06 C ATOM 616 OD1 ASP A 39 -10.183 7.353 -6.833 1.00 35.55 O ATOM 617 OD2 ASP A 39 -11.233 5.620 -7.684 1.00 34.22 O ATOM 0 H ASP A 39 -9.181 4.137 -6.347 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.853 6.181 -4.618 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.494 4.721 -5.393 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.460 6.329 -4.696 1.00 24.16 H new ATOM 622 N GLN A 40 -10.307 3.619 -3.126 1.00 11.60 N ATOM 623 CA GLN A 40 -10.736 3.061 -1.814 1.00 10.76 C ATOM 624 C GLN A 40 -9.580 2.491 -1.071 1.00 8.01 C ATOM 625 O GLN A 40 -9.876 1.966 0.036 1.00 8.96 O ATOM 626 CB GLN A 40 -11.792 1.990 -2.105 1.00 11.14 C ATOM 627 CG GLN A 40 -13.064 2.572 -2.679 1.00 14.85 C ATOM 628 CD GLN A 40 -14.120 1.553 -2.902 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.162 0.435 -2.411 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.184 2.039 -3.602 1.00 18.16 N ATOM 0 H GLN A 40 -10.397 2.971 -3.909 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.152 3.845 -1.181 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.382 1.261 -2.804 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.024 1.454 -1.185 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.443 3.338 -2.003 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.837 3.065 -3.624 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.143 2.973 -4.009 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -16.021 1.468 -3.718 1.00 18.16 H new ATOM 639 N GLN A 41 -8.321 2.541 -1.447 1.00 6.52 N ATOM 640 CA GLN A 41 -7.291 2.001 -0.628 1.00 3.87 C ATOM 641 C GLN A 41 -6.529 3.065 0.145 1.00 4.79 C ATOM 642 O GLN A 41 -6.085 4.091 -0.376 1.00 6.34 O ATOM 643 CB GLN A 41 -6.252 1.308 -1.532 1.00 4.20 C ATOM 644 CG GLN A 41 -6.834 0.017 -2.233 1.00 3.20 C ATOM 645 CD GLN A 41 -5.808 -0.652 -3.157 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.671 -0.819 -2.758 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.241 -1.005 -4.376 1.00 7.13 N ATOM 0 H GLN A 41 -7.998 2.955 -2.322 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.776 1.323 0.075 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.910 2.009 -2.293 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.381 1.034 -0.937 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.154 -0.695 -1.472 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.719 0.286 -2.810 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.211 -0.834 -4.642 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.601 -1.445 -5.037 1.00 7.13 H new ATOM 656 N ARG A 42 -6.343 2.933 1.447 1.00 5.73 N ATOM 657 CA ARG A 42 -5.507 3.877 2.209 1.00 6.97 C ATOM 658 C ARG A 42 -4.363 3.100 2.824 1.00 7.15 C ATOM 659 O ARG A 42 -4.510 2.248 3.683 1.00 7.33 O ATOM 660 CB ARG A 42 -6.242 4.544 3.344 1.00 13.23 C ATOM 661 CG ARG A 42 -5.401 5.477 4.266 1.00 21.27 C ATOM 662 CD ARG A 42 -6.206 6.347 5.225 1.00 26.14 C ATOM 663 NE ARG A 42 -6.684 7.606 4.574 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.737 8.340 4.949 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.648 7.905 5.793 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.921 9.546 4.435 1.00 36.39 N ATOM 0 H ARG A 42 -6.754 2.187 2.008 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.182 4.650 1.512 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.060 5.128 2.923 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.690 3.767 3.963 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.716 4.862 4.849 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.791 6.126 3.638 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.062 5.783 5.594 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.592 6.597 6.090 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.156 7.936 3.766 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.568 6.970 6.192 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.434 8.503 6.048 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.259 9.916 3.752 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.724 10.105 4.721 1.00 36.39 H new ATOM 680 N LEU A 43 -3.068 3.452 2.454 1.00 4.65 N ATOM 681 CA LEU A 43 -1.942 2.704 2.946 1.00 3.51 C ATOM 682 C LEU A 43 -1.159 3.472 3.955 1.00 5.56 C ATOM 683 O LEU A 43 -0.745 4.619 3.758 1.00 4.19 O ATOM 684 CB LEU A 43 -0.984 2.247 1.798 1.00 3.74 C ATOM 685 CG LEU A 43 -1.501 1.065 0.942 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.858 0.891 -0.468 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.445 -0.291 1.629 1.00 6.41 C ATOM 0 H LEU A 43 -2.833 4.229 1.836 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.365 1.819 3.421 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.798 3.097 1.141 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.026 1.967 2.236 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.536 1.382 0.809 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.304 0.031 -0.967 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -1.036 1.788 -1.062 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.215 0.733 -0.361 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.827 -1.057 0.954 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.413 -0.522 1.894 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.055 -0.267 2.532 1.00 6.41 H new ATOM 699 N ILE A 44 -0.913 2.821 5.087 1.00 4.58 N ATOM 700 CA ILE A 44 -0.232 3.360 6.223 1.00 5.55 C ATOM 701 C ILE A 44 0.994 2.545 6.618 1.00 5.46 C ATOM 702 O ILE A 44 0.971 1.357 6.554 1.00 6.04 O ATOM 703 CB ILE A 44 -1.074 3.518 7.488 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.301 4.433 7.173 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.237 4.136 8.658 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.273 4.619 8.353 1.00 13.90 C ATOM 0 H ILE A 44 -1.205 1.854 5.228 1.00 4.58 H new ATOM 0 HA ILE A 44 0.042 4.352 5.864 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.412 2.532 7.806 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.938 5.412 6.859 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.848 4.010 6.330 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.866 4.235 9.543 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.608 3.485 8.884 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.131 5.119 8.363 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.095 5.267 8.049 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.668 3.649 8.655 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.745 5.073 9.192 1.00 13.90 H new ATOM 718 N PHE A 45 2.115 3.183 6.969 1.00 6.75 N ATOM 719 CA PHE A 45 3.273 2.445 7.486 1.00 4.70 C ATOM 720 C PHE A 45 3.854 3.243 8.601 1.00 6.34 C ATOM 721 O PHE A 45 4.120 4.403 8.510 1.00 5.45 O ATOM 722 CB PHE A 45 4.390 2.229 6.429 1.00 5.51 C ATOM 723 CG PHE A 45 5.543 1.445 6.856 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.402 0.125 7.283 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.769 2.129 7.066 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.489 -0.572 7.792 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.815 1.442 7.737 1.00 6.64 C ATOM 728 CZ PHE A 45 7.716 0.069 8.148 1.00 6.84 C ATOM 0 H PHE A 45 2.245 4.193 6.906 1.00 6.75 H new ATOM 0 HA PHE A 45 2.923 1.461 7.797 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.948 1.742 5.560 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.744 3.206 6.101 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.439 -0.359 7.217 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.903 3.145 6.725 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.404 -1.641 7.924 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.729 1.977 7.949 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.505 -0.438 8.683 1.00 6.84 H new ATOM 738 N ALA A 46 4.059 2.520 9.762 1.00 6.53 N ATOM 739 CA ALA A 46 4.704 2.958 10.959 1.00 7.15 C ATOM 740 C ALA A 46 4.129 4.305 11.496 1.00 9.00 C ATOM 741 O ALA A 46 4.799 5.271 11.814 1.00 11.15 O ATOM 742 CB ALA A 46 6.204 2.919 10.793 1.00 8.99 C ATOM 0 H ALA A 46 3.737 1.555 9.841 1.00 6.53 H new ATOM 0 HA ALA A 46 4.474 2.254 11.759 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.681 3.256 11.714 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.519 1.899 10.573 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.496 3.574 9.972 1.00 8.99 H new ATOM 748 N GLY A 47 2.777 4.367 11.567 1.00 9.35 N ATOM 749 CA GLY A 47 2.075 5.596 12.016 1.00 11.68 C ATOM 750 C GLY A 47 2.063 6.752 11.073 1.00 11.14 C ATOM 751 O GLY A 47 1.605 7.821 11.425 1.00 13.93 O ATOM 0 H GLY A 47 2.158 3.594 11.323 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.042 5.332 12.242 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.532 5.925 12.949 1.00 11.68 H new ATOM 755 N LYS A 48 2.412 6.492 9.851 1.00 10.47 N ATOM 756 CA LYS A 48 2.368 7.446 8.804 1.00 8.82 C ATOM 757 C LYS A 48 1.672 6.944 7.564 1.00 7.68 C ATOM 758 O LYS A 48 1.924 5.870 7.086 1.00 6.47 O ATOM 759 CB LYS A 48 3.752 7.963 8.357 1.00 9.74 C ATOM 760 CG LYS A 48 4.561 8.467 9.548 1.00 14.14 C ATOM 761 CD LYS A 48 5.929 9.054 9.126 1.00 16.32 C ATOM 762 CE LYS A 48 7.028 9.200 10.169 1.00 20.04 C ATOM 763 NZ LYS A 48 7.494 7.876 10.535 1.00 23.92 N ATOM 0 H LYS A 48 2.746 5.576 9.552 1.00 10.47 H new ATOM 0 HA LYS A 48 1.802 8.260 9.257 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.297 7.164 7.855 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.626 8.767 7.632 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.989 9.230 10.076 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.721 7.647 10.248 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.320 8.430 8.323 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.746 10.041 8.702 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.851 9.795 9.772 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.650 9.725 11.047 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.292 7.959 11.197 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.721 7.349 10.989 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.804 7.369 9.682 1.00 23.92 H new ATOM 777 N GLN A 49 0.743 7.813 7.056 1.00 8.89 N ATOM 778 CA GLN A 49 0.030 7.635 5.817 1.00 7.18 C ATOM 779 C GLN A 49 0.950 7.765 4.596 1.00 8.23 C ATOM 780 O GLN A 49 1.902 8.584 4.613 1.00 9.70 O ATOM 781 CB GLN A 49 -1.140 8.600 5.536 1.00 11.67 C ATOM 782 CG GLN A 49 -1.982 8.630 6.786 1.00 15.82 C ATOM 783 CD GLN A 49 -3.301 9.368 6.516 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.415 8.792 6.466 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.191 10.663 6.171 1.00 20.67 N ATOM 0 H GLN A 49 0.485 8.674 7.538 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.374 6.633 5.959 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.771 9.596 5.293 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.726 8.260 4.682 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.187 7.613 7.120 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.437 9.126 7.589 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.284 11.127 6.213 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.015 11.182 5.867 1.00 20.67 H new ATOM 794 N LEU A 50 0.705 7.112 3.518 1.00 6.51 N ATOM 795 CA LEU A 50 1.598 7.081 2.354 1.00 7.41 C ATOM 796 C LEU A 50 0.886 7.770 1.178 1.00 8.27 C ATOM 797 O LEU A 50 -0.364 7.648 1.165 1.00 8.34 O ATOM 798 CB LEU A 50 2.095 5.687 2.018 1.00 7.13 C ATOM 799 CG LEU A 50 2.643 4.877 3.262 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.984 3.453 2.803 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.853 5.559 3.893 1.00 9.11 C ATOM 0 H LEU A 50 -0.142 6.558 3.390 1.00 6.51 H new ATOM 0 HA LEU A 50 2.509 7.631 2.590 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.281 5.123 1.561 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.886 5.765 1.272 1.00 7.13 H new ATOM 0 HG LEU A 50 1.874 4.841 4.034 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.364 2.879 3.648 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.087 2.972 2.412 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.743 3.494 2.022 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.199 4.972 4.744 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.652 5.636 3.156 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.573 6.557 4.231 1.00 9.11 H new ATOM 813 N GLU A 51 1.507 8.421 0.275 1.00 9.43 N ATOM 814 CA GLU A 51 0.872 9.316 -0.650 1.00 11.90 C ATOM 815 C GLU A 51 1.179 8.740 -2.054 1.00 11.49 C ATOM 816 O GLU A 51 2.188 8.103 -2.261 1.00 9.88 O ATOM 817 CB GLU A 51 1.386 10.760 -0.672 1.00 16.56 C ATOM 818 CG GLU A 51 0.880 11.629 0.541 1.00 26.06 C ATOM 819 CD GLU A 51 1.491 13.002 0.508 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.371 13.750 -0.475 1.00 32.13 O ATOM 821 OE2 GLU A 51 2.256 13.311 1.524 1.00 33.44 O ATOM 0 H GLU A 51 2.516 8.353 0.141 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.175 9.374 -0.353 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.476 10.749 -0.670 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.074 11.234 -1.603 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.207 11.709 0.508 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.135 11.135 1.479 1.00 26.06 H new ATOM 828 N ASP A 52 0.285 8.986 -3.049 1.00 12.71 N ATOM 829 CA ASP A 52 0.228 8.276 -4.319 1.00 16.56 C ATOM 830 C ASP A 52 1.482 8.432 -5.170 1.00 15.83 C ATOM 831 O ASP A 52 1.932 7.421 -5.747 1.00 17.21 O ATOM 832 CB ASP A 52 -0.930 8.798 -5.188 1.00 21.05 C ATOM 833 CG ASP A 52 -2.265 8.893 -4.519 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.930 7.905 -4.123 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.700 10.084 -4.377 1.00 28.37 O ATOM 0 H ASP A 52 -0.430 9.709 -2.969 1.00 12.71 H new ATOM 0 HA ASP A 52 0.104 7.231 -4.037 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.661 9.787 -5.559 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.027 8.147 -6.057 1.00 21.05 H new ATOM 840 N GLY A 53 2.047 9.614 -5.358 1.00 15.00 N ATOM 841 CA GLY A 53 3.249 9.858 -6.166 1.00 11.77 C ATOM 842 C GLY A 53 4.590 9.654 -5.500 1.00 11.10 C ATOM 843 O GLY A 53 5.678 9.644 -6.140 1.00 11.25 O ATOM 0 H GLY A 53 1.673 10.466 -4.940 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.205 9.208 -7.040 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.207 10.884 -6.530 1.00 11.77 H new ATOM 847 N ARG A 54 4.519 9.382 -4.210 1.00 8.53 N ATOM 848 CA ARG A 54 5.705 9.060 -3.448 1.00 9.05 C ATOM 849 C ARG A 54 6.003 7.557 -3.537 1.00 8.96 C ATOM 850 O ARG A 54 5.147 6.766 -3.761 1.00 11.60 O ATOM 851 CB ARG A 54 5.578 9.475 -2.022 1.00 7.97 C ATOM 852 CG ARG A 54 5.361 10.945 -1.745 1.00 9.62 C ATOM 853 CD ARG A 54 6.508 11.868 -2.033 1.00 12.20 C ATOM 854 NE ARG A 54 6.013 13.305 -1.898 1.00 18.23 N ATOM 855 CZ ARG A 54 6.834 14.383 -1.914 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.158 14.286 -2.085 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.276 15.576 -1.880 1.00 23.38 N ATOM 0 H ARG A 54 3.653 9.378 -3.671 1.00 8.53 H new ATOM 0 HA ARG A 54 6.535 9.618 -3.882 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.747 8.923 -1.583 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.481 9.163 -1.498 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.503 11.277 -2.330 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.092 11.056 -0.694 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.328 11.682 -1.339 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.894 11.692 -3.037 1.00 12.20 H new ATOM 0 HE ARG A 54 5.011 13.463 -1.790 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.590 13.371 -2.211 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.735 15.127 -2.090 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.260 15.663 -1.843 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.860 16.412 -1.891 1.00 23.38 H new ATOM 871 N THR A 55 7.284 7.114 -3.368 1.00 9.05 N ATOM 872 CA THR A 55 7.753 5.709 -3.570 1.00 9.03 C ATOM 873 C THR A 55 8.011 5.109 -2.273 1.00 8.15 C ATOM 874 O THR A 55 8.156 5.768 -1.276 1.00 5.91 O ATOM 875 CB THR A 55 9.076 5.592 -4.420 1.00 11.15 C ATOM 876 OG1 THR A 55 10.216 6.230 -3.871 1.00 11.95 O ATOM 877 CG2 THR A 55 8.838 6.146 -5.849 1.00 11.71 C ATOM 0 H THR A 55 8.037 7.739 -3.081 1.00 9.05 H new ATOM 0 HA THR A 55 6.962 5.200 -4.121 1.00 9.03 H new ATOM 0 HB THR A 55 9.303 4.526 -4.426 1.00 11.15 H new ATOM 0 HG1 THR A 55 9.953 7.090 -3.481 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.757 6.062 -6.430 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.048 5.573 -6.334 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.542 7.193 -5.789 1.00 11.71 H new ATOM 885 N LEU A 56 8.233 3.770 -2.251 1.00 6.91 N ATOM 886 CA LEU A 56 8.849 3.084 -1.136 1.00 8.29 C ATOM 887 C LEU A 56 10.158 3.673 -0.667 1.00 8.05 C ATOM 888 O LEU A 56 10.295 3.775 0.546 1.00 10.17 O ATOM 889 CB LEU A 56 9.006 1.609 -1.663 1.00 6.60 C ATOM 890 CG LEU A 56 7.791 0.866 -2.092 1.00 7.73 C ATOM 891 CD1 LEU A 56 8.078 -0.618 -2.086 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.486 1.052 -1.251 1.00 8.64 C ATOM 0 H LEU A 56 7.980 3.151 -3.022 1.00 6.91 H new ATOM 0 HA LEU A 56 8.238 3.166 -0.237 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.694 1.633 -2.508 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.487 1.028 -0.877 1.00 6.60 H new ATOM 0 HG LEU A 56 7.588 1.295 -3.073 1.00 7.73 H new ATOM 0 HD11 LEU A 56 7.187 -1.162 -2.400 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.896 -0.833 -2.773 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.358 -0.930 -1.080 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.686 0.450 -1.683 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.666 0.733 -0.224 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.195 2.102 -1.259 1.00 8.64 H new ATOM 904 N SER A 57 11.066 4.063 -1.565 1.00 8.92 N ATOM 905 CA SER A 57 12.344 4.606 -1.214 1.00 9.00 C ATOM 906 C SER A 57 12.233 5.880 -0.338 1.00 9.44 C ATOM 907 O SER A 57 12.937 6.075 0.616 1.00 10.91 O ATOM 908 CB SER A 57 13.259 4.949 -2.421 1.00 10.32 C ATOM 909 OG SER A 57 14.582 5.217 -1.961 1.00 13.59 O ATOM 0 H SER A 57 10.913 4.001 -2.572 1.00 8.92 H new ATOM 0 HA SER A 57 12.804 3.792 -0.653 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.271 4.119 -3.128 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.866 5.816 -2.953 1.00 10.32 H new ATOM 0 HG SER A 57 15.157 5.431 -2.725 1.00 13.59 H new ATOM 915 N ASP A 58 11.303 6.805 -0.623 1.00 9.11 N ATOM 916 CA ASP A 58 11.001 8.064 0.100 1.00 7.91 C ATOM 917 C ASP A 58 10.456 7.837 1.496 1.00 9.12 C ATOM 918 O ASP A 58 10.672 8.653 2.398 1.00 8.61 O ATOM 919 CB ASP A 58 9.795 8.796 -0.612 1.00 8.41 C ATOM 920 CG ASP A 58 10.172 9.168 -2.036 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.100 10.021 -2.109 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.587 8.692 -3.025 1.00 11.70 O ATOM 0 H ASP A 58 10.690 6.688 -1.429 1.00 9.11 H new ATOM 0 HA ASP A 58 11.943 8.613 0.118 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.919 8.147 -0.618 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.524 9.692 -0.054 1.00 8.41 H new ATOM 927 N TYR A 59 9.792 6.648 1.746 1.00 7.97 N ATOM 928 CA TYR A 59 9.246 6.271 3.043 1.00 8.45 C ATOM 929 C TYR A 59 10.173 5.328 3.790 1.00 10.98 C ATOM 930 O TYR A 59 9.895 4.868 4.893 1.00 12.95 O ATOM 931 CB TYR A 59 7.888 5.626 2.929 1.00 7.94 C ATOM 932 CG TYR A 59 7.016 6.684 2.399 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.599 7.739 3.293 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.328 6.572 1.162 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.570 8.591 2.959 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.341 7.496 0.789 1.00 6.52 C ATOM 937 CZ TYR A 59 4.951 8.444 1.703 1.00 6.76 C ATOM 938 OH TYR A 59 4.028 9.468 1.307 1.00 7.63 O ATOM 0 H TYR A 59 9.638 5.943 1.025 1.00 7.97 H new ATOM 0 HA TYR A 59 9.147 7.202 3.602 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.914 4.763 2.263 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.536 5.271 3.897 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.103 7.862 4.240 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.570 5.758 0.494 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.244 9.357 3.647 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.897 7.463 -0.195 1.00 6.52 H new ATOM 0 HH TYR A 59 4.491 10.331 1.273 1.00 7.63 H new ATOM 948 N ASN A 60 11.226 4.853 3.023 1.00 12.38 N ATOM 949 CA ASN A 60 12.322 3.951 3.396 1.00 13.94 C ATOM 950 C ASN A 60 11.810 2.553 3.749 1.00 14.16 C ATOM 951 O ASN A 60 12.216 1.968 4.757 1.00 14.26 O ATOM 952 CB ASN A 60 13.190 4.511 4.534 1.00 19.23 C ATOM 953 CG ASN A 60 14.346 5.445 4.000 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.331 4.874 3.545 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.096 6.798 4.077 1.00 24.09 N ATOM 0 H ASN A 60 11.309 5.134 2.046 1.00 12.38 H new ATOM 0 HA ASN A 60 12.957 3.871 2.514 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.562 5.073 5.225 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.624 3.685 5.098 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.783 7.464 3.725 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.223 7.133 4.485 1.00 24.09 H new ATOM 962 N ILE A 61 10.961 1.963 2.910 1.00 11.08 N ATOM 963 CA ILE A 61 10.413 0.678 3.229 1.00 11.78 C ATOM 964 C ILE A 61 11.240 -0.418 2.576 1.00 13.74 C ATOM 965 O ILE A 61 11.434 -0.400 1.377 1.00 14.60 O ATOM 966 CB ILE A 61 8.955 0.505 2.777 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.095 1.731 3.319 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.350 -0.790 3.385 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.700 1.761 2.683 1.00 11.42 C ATOM 0 H ILE A 61 10.651 2.359 2.022 1.00 11.08 H new ATOM 0 HA ILE A 61 10.439 0.605 4.316 1.00 11.78 H new ATOM 0 HB ILE A 61 8.934 0.453 1.688 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.001 1.660 4.403 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.615 2.665 3.104 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.317 -0.898 3.055 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.929 -1.652 3.054 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.379 -0.729 4.473 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.140 2.610 3.075 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.795 1.857 1.601 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.172 0.837 2.920 1.00 11.42 H new ATOM 981 N GLN A 62 11.730 -1.376 3.381 1.00 13.97 N ATOM 982 CA GLN A 62 12.645 -2.465 3.047 1.00 15.52 C ATOM 983 C GLN A 62 11.904 -3.689 2.644 1.00 13.94 C ATOM 984 O GLN A 62 10.764 -3.894 3.067 1.00 12.15 O ATOM 985 CB GLN A 62 13.564 -2.892 4.216 1.00 19.53 C ATOM 986 CG GLN A 62 14.455 -1.684 4.755 1.00 26.38 C ATOM 987 CD GLN A 62 13.856 -0.828 5.835 1.00 30.61 C ATOM 988 OE1 GLN A 62 12.703 -1.082 6.273 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.584 0.170 6.352 1.00 32.71 N ATOM 0 H GLN A 62 11.469 -1.405 4.367 1.00 13.97 H new ATOM 0 HA GLN A 62 13.250 -2.062 2.235 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.955 -3.283 5.031 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.215 -3.702 3.887 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.393 -2.094 5.128 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.702 -1.041 3.910 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.516 0.363 5.987 1.00 32.71 H new ATOM 0 HE22 GLN A 62 14.206 0.737 7.111 1.00 32.71 H new ATOM 998 N LYS A 63 12.560 -4.606 1.922 1.00 11.73 N ATOM 999 CA LYS A 63 12.117 -5.977 1.819 1.00 11.97 C ATOM 1000 C LYS A 63 11.615 -6.549 3.105 1.00 10.41 C ATOM 1001 O LYS A 63 12.154 -6.507 4.210 1.00 9.59 O ATOM 1002 CB LYS A 63 13.216 -6.917 1.285 1.00 13.73 C ATOM 1003 CG LYS A 63 14.500 -6.907 2.073 1.00 16.98 C ATOM 1004 CD LYS A 63 15.522 -7.855 1.377 1.00 20.19 C ATOM 1005 CE LYS A 63 16.794 -8.202 2.166 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.787 -7.158 2.151 1.00 25.97 N ATOM 0 H LYS A 63 13.412 -4.405 1.398 1.00 11.73 H new ATOM 0 HA LYS A 63 11.290 -5.925 1.111 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.826 -7.935 1.268 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.438 -6.643 0.254 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.901 -5.895 2.129 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.318 -7.234 3.097 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.010 -8.785 1.132 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.821 -7.398 0.434 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.522 -8.418 3.199 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.230 -9.112 1.754 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.616 -7.460 2.702 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 18.074 -6.966 1.170 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.389 -6.294 2.571 1.00 25.97 H new ATOM 1020 N GLU A 64 10.394 -7.107 2.981 1.00 10.04 N ATOM 1021 CA GLU A 64 9.654 -7.821 3.988 1.00 10.94 C ATOM 1022 C GLU A 64 9.208 -7.041 5.229 1.00 9.74 C ATOM 1023 O GLU A 64 8.867 -7.465 6.293 1.00 9.42 O ATOM 1024 CB GLU A 64 10.451 -9.145 4.374 1.00 18.31 C ATOM 1025 CG GLU A 64 10.695 -10.026 3.128 1.00 24.16 C ATOM 1026 CD GLU A 64 11.366 -11.313 3.592 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.580 -11.312 3.978 1.00 31.72 O ATOM 1028 OE2 GLU A 64 10.697 -12.344 3.554 1.00 32.61 O ATOM 0 H GLU A 64 9.880 -7.055 2.102 1.00 10.04 H new ATOM 0 HA GLU A 64 8.696 -8.051 3.521 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.405 -8.880 4.829 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.888 -9.709 5.118 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.753 -10.246 2.625 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.326 -9.504 2.409 1.00 24.16 H new ATOM 1035 N SER A 65 9.088 -5.729 4.979 1.00 6.85 N ATOM 1036 CA SER A 65 8.273 -4.883 5.867 1.00 6.90 C ATOM 1037 C SER A 65 6.818 -5.232 5.787 1.00 4.72 C ATOM 1038 O SER A 65 6.343 -5.861 4.843 1.00 3.91 O ATOM 1039 CB SER A 65 8.526 -3.382 5.520 1.00 7.28 C ATOM 1040 OG SER A 65 9.845 -2.982 5.752 1.00 10.56 O ATOM 0 H SER A 65 9.527 -5.242 4.198 1.00 6.85 H new ATOM 0 HA SER A 65 8.573 -5.064 6.899 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.279 -3.211 4.472 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.854 -2.760 6.112 1.00 7.28 H new ATOM 0 HG SER A 65 10.392 -3.187 4.965 1.00 10.56 H new ATOM 1046 N THR A 66 6.103 -4.877 6.850 1.00 4.48 N ATOM 1047 CA THR A 66 4.640 -5.104 6.905 1.00 3.80 C ATOM 1048 C THR A 66 3.955 -3.789 6.973 1.00 4.60 C ATOM 1049 O THR A 66 4.258 -2.906 7.771 1.00 5.33 O ATOM 1050 CB THR A 66 4.103 -6.004 7.939 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.808 -7.209 8.015 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.648 -6.309 7.592 1.00 3.40 C ATOM 0 H THR A 66 6.495 -4.436 7.682 1.00 4.48 H new ATOM 0 HA THR A 66 4.432 -5.656 5.988 1.00 3.80 H new ATOM 0 HB THR A 66 4.196 -5.507 8.905 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.418 -7.773 8.715 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.226 -6.975 8.345 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.077 -5.381 7.569 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.600 -6.789 6.615 1.00 3.40 H new ATOM 1060 N LEU A 67 3.019 -3.624 6.068 1.00 4.17 N ATOM 1061 CA LEU A 67 2.350 -2.387 5.790 1.00 3.85 C ATOM 1062 C LEU A 67 0.843 -2.518 6.187 1.00 3.80 C ATOM 1063 O LEU A 67 0.291 -3.612 6.178 1.00 5.54 O ATOM 1064 CB LEU A 67 2.363 -2.236 4.267 1.00 7.18 C ATOM 1065 CG LEU A 67 3.494 -1.495 3.576 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.800 -2.255 3.697 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.244 -1.306 2.011 1.00 11.66 C ATOM 0 H LEU A 67 2.692 -4.390 5.480 1.00 4.17 H new ATOM 0 HA LEU A 67 2.825 -1.563 6.322 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.330 -3.240 3.844 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.434 -1.741 3.985 1.00 7.18 H new ATOM 0 HG LEU A 67 3.538 -0.525 4.072 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.592 -1.701 3.193 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.055 -2.375 4.750 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.694 -3.237 3.235 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.085 -0.770 1.570 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.148 -2.283 1.537 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.328 -0.736 1.855 1.00 11.66 H new ATOM 1079 N HIS A 68 0.229 -1.418 6.543 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.193 -1.475 6.888 1.00 4.17 C ATOM 1081 C HIS A 68 -2.038 -0.970 5.762 1.00 5.32 C ATOM 1082 O HIS A 68 -1.838 0.110 5.268 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.294 -0.694 8.182 1.00 5.57 C ATOM 1084 CG HIS A 68 -2.701 -0.676 8.711 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -3.391 -1.833 8.838 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -3.554 0.309 9.105 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -4.621 -1.513 9.330 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -4.719 -0.233 9.500 1.00 16.30 N ATOM 0 H HIS A 68 0.661 -0.496 6.605 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.577 -2.484 7.040 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.631 -1.135 8.926 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -0.954 0.328 8.018 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -3.329 1.365 9.101 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -5.403 -2.226 9.547 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -5.528 0.270 9.865 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.172 -1.703 5.498 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.029 -1.307 4.430 1.00 3.97 C ATOM 1098 C LEU A 69 -5.467 -1.126 4.983 1.00 5.07 C ATOM 1099 O LEU A 69 -6.106 -2.016 5.542 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.100 -2.322 3.229 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.234 -2.140 2.214 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.144 -0.775 1.484 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.181 -3.121 1.045 1.00 9.96 C ATOM 0 H LEU A 69 -3.467 -2.532 6.013 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.604 -0.383 4.037 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.154 -2.271 2.689 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.177 -3.328 3.643 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.125 -2.268 2.829 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.966 -0.687 0.774 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.207 0.033 2.213 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.196 -0.709 0.951 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.016 -2.929 0.371 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.242 -2.994 0.506 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.247 -4.141 1.423 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.037 0.088 4.844 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.314 0.558 5.365 1.00 6.26 C ATOM 1117 C VAL A 70 -8.203 0.855 4.215 1.00 9.22 C ATOM 1118 O VAL A 70 -7.680 1.418 3.233 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.291 1.737 6.334 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.178 1.437 7.561 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.873 2.008 6.963 1.00 8.54 C ATOM 0 H VAL A 70 -5.564 0.821 4.316 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.680 -0.257 5.989 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.623 2.586 5.736 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.153 2.286 8.244 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.204 1.264 7.235 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -7.805 0.549 8.071 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.932 2.859 7.641 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.545 1.127 7.515 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.158 2.225 6.169 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.484 0.484 4.239 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.412 1.068 3.251 1.00 16.06 C ATOM 1133 C LEU A 71 -10.640 2.562 3.344 1.00 18.09 C ATOM 1134 O LEU A 71 -10.734 3.145 4.449 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.831 0.409 3.376 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.999 -1.096 3.089 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.449 -1.550 3.377 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -11.709 -1.370 1.575 1.00 19.57 C ATOM 0 H LEU A 71 -9.894 -0.183 4.893 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.914 0.868 2.303 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.186 0.589 4.391 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.500 0.946 2.704 1.00 17.10 H new ATOM 0 HG LEU A 71 -11.306 -1.643 3.729 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -13.545 -2.615 3.168 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.688 -1.363 4.424 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -14.138 -0.992 2.743 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -11.827 -2.434 1.369 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -12.408 -0.802 0.962 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -10.689 -1.066 1.339 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.759 3.236 2.177 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.690 4.683 2.113 1.00 25.83 C ATOM 1152 C ARG A 72 -11.998 5.284 1.566 1.00 27.74 C ATOM 1153 O ARG A 72 -12.592 4.784 0.584 1.00 30.65 O ATOM 1154 CB ARG A 72 -9.520 5.252 1.262 1.00 28.49 C ATOM 1155 CG ARG A 72 -9.369 6.755 1.370 1.00 31.79 C ATOM 1156 CD ARG A 72 -8.033 7.280 0.818 1.00 34.05 C ATOM 1157 NE ARG A 72 -8.007 8.730 1.016 1.00 35.08 N ATOM 1158 CZ ARG A 72 -7.153 9.527 0.311 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -6.220 9.047 -0.447 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -7.404 10.834 0.283 1.00 35.02 N ATOM 0 H ARG A 72 -10.903 2.784 1.274 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.516 4.974 3.149 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -8.590 4.778 1.575 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -9.678 4.985 0.217 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -10.188 7.234 0.833 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -9.460 7.047 2.416 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -7.195 6.809 1.332 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -7.935 7.037 -0.240 1.00 34.05 H new ATOM 0 HE ARG A 72 -8.640 9.153 1.695 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -6.102 8.038 -0.534 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -5.602 9.678 -0.957 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -8.213 11.209 0.778 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -6.787 11.461 -0.234 1.00 35.02 H new ATOM 1174 N LEU A 73 -12.466 6.390 2.173 1.00 28.93 N ATOM 1175 CA LEU A 73 -13.442 7.248 1.598 1.00 30.76 C ATOM 1176 C LEU A 73 -12.739 8.555 1.196 1.00 32.18 C ATOM 1177 O LEU A 73 -11.750 8.972 1.776 1.00 32.31 O ATOM 1178 CB LEU A 73 -14.408 7.782 2.697 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.472 6.709 3.094 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.144 7.183 4.367 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.527 6.413 2.037 1.00 29.11 C ATOM 0 H LEU A 73 -12.151 6.692 3.095 1.00 28.93 H new ATOM 0 HA LEU A 73 -13.935 6.694 0.799 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -13.835 8.071 3.578 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -14.911 8.679 2.336 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.939 5.767 3.221 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.895 6.456 4.674 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.398 7.289 5.155 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -16.623 8.146 4.189 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.216 5.656 2.412 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.079 7.325 1.809 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.043 6.046 1.132 1.00 29.11 H new ATOM 1193 N ARG A 74 -13.315 9.330 0.188 1.00 33.82 N ATOM 1194 CA ARG A 74 -12.712 10.608 -0.210 1.00 35.33 C ATOM 1195 C ARG A 74 -12.835 11.716 0.834 1.00 36.22 C ATOM 1196 O ARG A 74 -11.931 12.509 1.080 1.00 36.70 O ATOM 1197 CB ARG A 74 -13.286 11.209 -1.506 1.00 36.91 C ATOM 1198 CG ARG A 74 -12.575 12.390 -2.059 1.00 38.62 C ATOM 1199 CD ARG A 74 -13.238 12.836 -3.474 1.00 39.75 C ATOM 1200 NE ARG A 74 -13.215 11.734 -4.441 1.00 41.13 N ATOM 1201 CZ ARG A 74 -12.376 11.502 -5.389 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -11.131 11.990 -5.581 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -12.805 10.659 -6.366 1.00 41.93 N ATOM 0 H ARG A 74 -14.160 9.076 -0.324 1.00 33.82 H new ATOM 0 HA ARG A 74 -11.672 10.313 -0.346 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -13.297 10.430 -2.268 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -14.323 11.490 -1.322 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -12.623 13.217 -1.350 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -11.521 12.154 -2.202 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -14.266 13.159 -3.311 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -12.696 13.690 -3.879 1.00 39.75 H new ATOM 0 HE ARG A 74 -13.971 11.055 -4.349 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -10.732 12.648 -4.911 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -10.590 11.701 -6.396 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -13.740 10.255 -6.317 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -12.192 10.431 -7.148 1.00 41.93 H new ATOM 1217 N GLY A 75 -14.026 11.536 1.488 1.00 36.31 N ATOM 1218 CA GLY A 75 -14.493 12.467 2.504 1.00 36.07 C ATOM 1219 C GLY A 75 -13.918 12.201 3.866 1.00 36.16 C ATOM 1220 O GLY A 75 -14.175 12.967 4.801 1.00 36.26 O ATOM 0 H GLY A 75 -14.657 10.754 1.314 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -14.237 13.482 2.201 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -15.580 12.416 2.561 1.00 36.07 H new ATOM 1224 N GLY A 76 -13.095 11.235 4.090 1.00 36.05 N ATOM 1225 CA GLY A 76 -12.693 10.770 5.338 1.00 36.19 C ATOM 1226 C GLY A 76 -11.353 10.054 5.346 1.00 36.20 C ATOM 1227 O GLY A 76 -11.274 8.850 5.708 1.00 0.00 O ATOM 1228 OXT GLY A 76 -10.300 10.749 5.038 1.00 0.00 O ATOM 0 H GLY A 76 -12.659 10.718 3.327 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -12.643 11.614 6.026 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -13.455 10.091 5.721 1.00 36.19 H new TER 1232 GLY A 76