USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 483 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ 177:sc= -0.0449 (180deg=-0.0559) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -2.79! K(o=-2.8!,f=-2.2) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.107 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 MET CE :methyl -154:sc= -0.436 (180deg=-2.01) USER MOD Single : A 18 LYS NZ :NH3+ 176:sc= 1.21 (180deg=1.17) USER MOD Single : A 21 ASN : amide:sc= 1.04 K(o=1,f=-10!) USER MOD Single : A 22 HIS : no HD1:sc= -0.0502 X(o=-0.05,f=-0.45) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -116:sc= 1.97 USER MOD Single : A 32 SER OG : rot -25:sc= 0.323 USER MOD Single : A 37 ASN : amide:sc= -0.361 K(o=-0.36,f=-7.8!) USER MOD Single : A 40 HIS : no HD1:sc= -0.0184 K(o=0.064,f=-1.7) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 HIS : no HD1:sc= -0.604 K(o=-0.6,f=-1.8) USER MOD Single : A 55 ASN : amide:sc= -0.0421 K(o=-0.042,f=-0.95) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -0.88 X(o=-0.88,f=-1.3) USER MOD Single : A 68 SER OG : rot -97:sc= 0.921 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -0.495 7.107 -13.043 1.00 73.21 N ATOM 2 CA SER A 1 0.572 6.741 -12.063 1.00 25.51 C ATOM 3 C SER A 1 1.779 6.062 -12.736 1.00 54.12 C ATOM 4 O SER A 1 2.611 5.458 -12.057 1.00 13.22 O ATOM 5 CB SER A 1 0.004 5.792 -10.994 1.00 14.12 C ATOM 6 OG SER A 1 -0.337 4.527 -11.550 1.00 33.11 O ATOM 0 H1 SER A 1 -1.307 7.514 -12.536 1.00 73.21 H new ATOM 0 H2 SER A 1 -0.122 7.805 -13.718 1.00 73.21 H new ATOM 0 H3 SER A 1 -0.800 6.257 -13.558 1.00 73.21 H new ATOM 0 HA SER A 1 0.914 7.670 -11.608 1.00 25.51 H new ATOM 0 HB2 SER A 1 0.738 5.656 -10.199 1.00 14.12 H new ATOM 0 HB3 SER A 1 -0.879 6.241 -10.539 1.00 14.12 H new ATOM 0 HG SER A 1 -0.693 3.946 -10.846 1.00 33.11 H new ATOM 14 N ASP A 2 1.889 6.169 -14.066 1.00 5.33 N ATOM 15 CA ASP A 2 2.974 5.503 -14.804 1.00 11.13 C ATOM 16 C ASP A 2 3.804 6.484 -15.667 1.00 13.14 C ATOM 17 O ASP A 2 4.916 6.854 -15.293 1.00 61.23 O ATOM 18 CB ASP A 2 2.410 4.350 -15.654 1.00 3.35 C ATOM 19 CG ASP A 2 1.127 4.718 -16.383 1.00 41.22 C ATOM 20 OD1 ASP A 2 1.199 5.226 -17.518 1.00 24.05 O ATOM 21 OD2 ASP A 2 0.035 4.514 -15.814 1.00 24.23 O ATOM 0 H ASP A 2 1.247 6.705 -14.650 1.00 5.33 H new ATOM 0 HA ASP A 2 3.663 5.093 -14.066 1.00 11.13 H new ATOM 0 HB2 ASP A 2 3.160 4.044 -16.383 1.00 3.35 H new ATOM 0 HB3 ASP A 2 2.221 3.491 -15.010 1.00 3.35 H new ATOM 26 N VAL A 3 3.266 6.913 -16.809 1.00 4.12 N ATOM 27 CA VAL A 3 4.012 7.758 -17.752 1.00 33.30 C ATOM 28 C VAL A 3 3.978 9.245 -17.366 1.00 61.40 C ATOM 29 O VAL A 3 4.902 9.997 -17.684 1.00 74.12 O ATOM 30 CB VAL A 3 3.485 7.597 -19.200 1.00 14.33 C ATOM 31 CG1 VAL A 3 3.666 6.160 -19.684 1.00 32.34 C ATOM 32 CG2 VAL A 3 2.018 8.022 -19.306 1.00 23.44 C ATOM 0 H VAL A 3 2.316 6.691 -17.107 1.00 4.12 H new ATOM 0 HA VAL A 3 5.045 7.415 -17.702 1.00 33.30 H new ATOM 0 HB VAL A 3 4.071 8.253 -19.843 1.00 14.33 H new ATOM 0 HG11 VAL A 3 3.289 6.069 -20.703 1.00 32.34 H new ATOM 0 HG12 VAL A 3 4.724 5.900 -19.664 1.00 32.34 H new ATOM 0 HG13 VAL A 3 3.114 5.484 -19.031 1.00 32.34 H new ATOM 0 HG21 VAL A 3 1.677 7.898 -20.334 1.00 23.44 H new ATOM 0 HG22 VAL A 3 1.411 7.403 -18.645 1.00 23.44 H new ATOM 0 HG23 VAL A 3 1.920 9.068 -19.015 1.00 23.44 H new ATOM 42 N ASN A 4 2.910 9.665 -16.689 1.00 43.35 N ATOM 43 CA ASN A 4 2.759 11.065 -16.272 1.00 13.11 C ATOM 44 C ASN A 4 3.309 11.278 -14.848 1.00 31.32 C ATOM 45 O ASN A 4 3.643 10.320 -14.153 1.00 72.42 O ATOM 46 CB ASN A 4 1.282 11.481 -16.350 1.00 22.20 C ATOM 47 CG ASN A 4 1.088 12.990 -16.339 1.00 4.23 C ATOM 48 OD1 ASN A 4 0.104 13.496 -15.823 1.00 44.21 O ATOM 49 ND2 ASN A 4 2.014 13.729 -16.922 1.00 41.42 N ATOM 0 H ASN A 4 2.136 9.060 -16.416 1.00 43.35 H new ATOM 0 HA ASN A 4 3.337 11.692 -16.951 1.00 13.11 H new ATOM 0 HB2 ASN A 4 0.842 11.070 -17.259 1.00 22.20 H new ATOM 0 HB3 ASN A 4 0.742 11.045 -15.509 1.00 22.20 H new ATOM 0 HD21 ASN A 4 1.915 14.744 -16.947 1.00 41.42 H new ATOM 0 HD22 ASN A 4 2.828 13.285 -17.347 1.00 41.42 H new ATOM 56 N GLU A 5 3.403 12.536 -14.417 1.00 5.45 N ATOM 57 CA GLU A 5 4.008 12.872 -13.118 1.00 21.45 C ATOM 58 C GLU A 5 2.954 13.043 -12.007 1.00 63.42 C ATOM 59 O GLU A 5 1.774 12.752 -12.199 1.00 51.32 O ATOM 60 CB GLU A 5 4.835 14.159 -13.254 1.00 63.32 C ATOM 61 CG GLU A 5 5.817 14.139 -14.420 1.00 64.03 C ATOM 62 CD GLU A 5 6.724 15.359 -14.448 1.00 14.23 C ATOM 63 OE1 GLU A 5 7.687 15.403 -13.653 1.00 42.34 O ATOM 64 OE2 GLU A 5 6.476 16.277 -15.261 1.00 70.55 O ATOM 0 H GLU A 5 3.069 13.343 -14.945 1.00 5.45 H new ATOM 0 HA GLU A 5 4.650 12.040 -12.829 1.00 21.45 H new ATOM 0 HB2 GLU A 5 4.157 15.004 -13.376 1.00 63.32 H new ATOM 0 HB3 GLU A 5 5.387 14.324 -12.329 1.00 63.32 H new ATOM 0 HG2 GLU A 5 6.428 13.239 -14.359 1.00 64.03 H new ATOM 0 HG3 GLU A 5 5.261 14.084 -15.356 1.00 64.03 H new ATOM 71 N CYS A 6 3.389 13.540 -10.842 1.00 44.51 N ATOM 72 CA CYS A 6 2.491 13.710 -9.681 1.00 34.13 C ATOM 73 C CYS A 6 1.772 15.069 -9.702 1.00 10.43 C ATOM 74 O CYS A 6 1.216 15.499 -8.694 1.00 2.25 O ATOM 75 CB CYS A 6 3.275 13.569 -8.367 1.00 2.24 C ATOM 76 SG CYS A 6 2.237 13.584 -6.861 1.00 33.13 S ATOM 0 H CYS A 6 4.352 13.832 -10.674 1.00 44.51 H new ATOM 0 HA CYS A 6 1.737 12.925 -9.746 1.00 34.13 H new ATOM 0 HB2 CYS A 6 3.841 12.638 -8.394 1.00 2.24 H new ATOM 0 HB3 CYS A 6 4.000 14.381 -8.302 1.00 2.24 H new ATOM 81 N LEU A 7 1.772 15.741 -10.855 1.00 41.33 N ATOM 82 CA LEU A 7 1.066 17.025 -10.994 1.00 21.13 C ATOM 83 C LEU A 7 -0.465 16.837 -10.943 1.00 45.30 C ATOM 84 O LEU A 7 -1.221 17.808 -10.937 1.00 63.10 O ATOM 85 CB LEU A 7 1.471 17.751 -12.295 1.00 50.51 C ATOM 86 CG LEU A 7 0.944 17.155 -13.619 1.00 15.54 C ATOM 87 CD1 LEU A 7 1.232 18.101 -14.783 1.00 61.33 C ATOM 88 CD2 LEU A 7 1.548 15.781 -13.894 1.00 20.34 C ATOM 0 H LEU A 7 2.247 15.425 -11.701 1.00 41.33 H new ATOM 0 HA LEU A 7 1.362 17.645 -10.148 1.00 21.13 H new ATOM 0 HB2 LEU A 7 1.129 18.784 -12.228 1.00 50.51 H new ATOM 0 HB3 LEU A 7 2.560 17.778 -12.344 1.00 50.51 H new ATOM 0 HG LEU A 7 -0.135 17.033 -13.520 1.00 15.54 H new ATOM 0 HD11 LEU A 7 0.854 17.665 -15.708 1.00 61.33 H new ATOM 0 HD12 LEU A 7 0.740 19.057 -14.605 1.00 61.33 H new ATOM 0 HD13 LEU A 7 2.308 18.256 -14.868 1.00 61.33 H new ATOM 0 HD21 LEU A 7 1.155 15.392 -14.833 1.00 20.34 H new ATOM 0 HD22 LEU A 7 2.632 15.867 -13.963 1.00 20.34 H new ATOM 0 HD23 LEU A 7 1.289 15.101 -13.083 1.00 20.34 H new ATOM 100 N THR A 8 -0.907 15.580 -10.915 1.00 62.00 N ATOM 101 CA THR A 8 -2.334 15.246 -10.777 1.00 20.23 C ATOM 102 C THR A 8 -2.808 15.406 -9.319 1.00 31.54 C ATOM 103 O THR A 8 -2.060 15.872 -8.457 1.00 63.14 O ATOM 104 CB THR A 8 -2.609 13.791 -11.244 1.00 71.12 C ATOM 105 OG1 THR A 8 -4.005 13.463 -11.113 1.00 43.23 O ATOM 106 CG2 THR A 8 -1.775 12.793 -10.445 1.00 23.51 C ATOM 0 H THR A 8 -0.296 14.767 -10.986 1.00 62.00 H new ATOM 0 HA THR A 8 -2.889 15.940 -11.408 1.00 20.23 H new ATOM 0 HB THR A 8 -2.327 13.727 -12.295 1.00 71.12 H new ATOM 0 HG1 THR A 8 -4.154 12.543 -11.415 1.00 43.23 H new ATOM 0 HG21 THR A 8 -1.987 11.782 -10.792 1.00 23.51 H new ATOM 0 HG22 THR A 8 -0.716 13.010 -10.584 1.00 23.51 H new ATOM 0 HG23 THR A 8 -2.026 12.874 -9.387 1.00 23.51 H new ATOM 114 N ILE A 9 -4.051 15.027 -9.048 1.00 71.11 N ATOM 115 CA ILE A 9 -4.591 15.066 -7.687 1.00 22.23 C ATOM 116 C ILE A 9 -3.995 13.922 -6.846 1.00 45.13 C ATOM 117 O ILE A 9 -4.059 12.761 -7.255 1.00 22.12 O ATOM 118 CB ILE A 9 -6.138 14.947 -7.704 1.00 54.02 C ATOM 119 CG1 ILE A 9 -6.754 16.049 -8.584 1.00 53.43 C ATOM 120 CG2 ILE A 9 -6.710 15.003 -6.285 1.00 62.11 C ATOM 121 CD1 ILE A 9 -6.444 17.457 -8.114 1.00 42.55 C ATOM 0 H ILE A 9 -4.708 14.688 -9.751 1.00 71.11 H new ATOM 0 HA ILE A 9 -4.318 16.023 -7.242 1.00 22.23 H new ATOM 0 HB ILE A 9 -6.398 13.979 -8.131 1.00 54.02 H new ATOM 0 HG12 ILE A 9 -6.392 15.930 -9.605 1.00 53.43 H new ATOM 0 HG13 ILE A 9 -7.835 15.916 -8.612 1.00 53.43 H new ATOM 0 HG21 ILE A 9 -7.796 14.917 -6.327 1.00 62.11 H new ATOM 0 HG22 ILE A 9 -6.304 14.181 -5.696 1.00 62.11 H new ATOM 0 HG23 ILE A 9 -6.438 15.951 -5.820 1.00 62.11 H new ATOM 0 HD11 ILE A 9 -6.913 18.176 -8.786 1.00 42.55 H new ATOM 0 HD12 ILE A 9 -6.831 17.597 -7.105 1.00 42.55 H new ATOM 0 HD13 ILE A 9 -5.365 17.611 -8.113 1.00 42.55 H new ATOM 133 N PRO A 10 -3.406 14.238 -5.666 1.00 64.32 N ATOM 134 CA PRO A 10 -2.729 13.251 -4.802 1.00 25.24 C ATOM 135 C PRO A 10 -3.425 11.877 -4.752 1.00 21.14 C ATOM 136 O PRO A 10 -4.459 11.705 -4.102 1.00 33.04 O ATOM 137 CB PRO A 10 -2.760 13.935 -3.434 1.00 44.14 C ATOM 138 CG PRO A 10 -2.644 15.389 -3.752 1.00 33.25 C ATOM 139 CD PRO A 10 -3.351 15.595 -5.073 1.00 35.42 C ATOM 0 HA PRO A 10 -1.731 13.011 -5.168 1.00 25.24 H new ATOM 0 HB2 PRO A 10 -3.685 13.716 -2.900 1.00 44.14 H new ATOM 0 HB3 PRO A 10 -1.939 13.598 -2.801 1.00 44.14 H new ATOM 0 HG2 PRO A 10 -3.100 15.995 -2.969 1.00 33.25 H new ATOM 0 HG3 PRO A 10 -1.598 15.689 -3.820 1.00 33.25 H new ATOM 0 HD2 PRO A 10 -4.349 16.009 -4.931 1.00 35.42 H new ATOM 0 HD3 PRO A 10 -2.806 16.289 -5.713 1.00 35.42 H new ATOM 147 N GLU A 11 -2.849 10.908 -5.466 1.00 3.33 N ATOM 148 CA GLU A 11 -3.398 9.545 -5.541 1.00 25.54 C ATOM 149 C GLU A 11 -2.848 8.637 -4.428 1.00 23.00 C ATOM 150 O GLU A 11 -3.095 7.429 -4.417 1.00 32.24 O ATOM 151 CB GLU A 11 -3.090 8.931 -6.914 1.00 64.23 C ATOM 152 CG GLU A 11 -3.707 9.688 -8.086 1.00 33.53 C ATOM 153 CD GLU A 11 -3.434 9.019 -9.425 1.00 44.10 C ATOM 154 OE1 GLU A 11 -2.399 9.327 -10.052 1.00 33.20 O ATOM 155 OE2 GLU A 11 -4.246 8.167 -9.845 1.00 54.14 O ATOM 0 H GLU A 11 -1.994 11.040 -6.007 1.00 3.33 H new ATOM 0 HA GLU A 11 -4.477 9.619 -5.402 1.00 25.54 H new ATOM 0 HB2 GLU A 11 -2.009 8.892 -7.049 1.00 64.23 H new ATOM 0 HB3 GLU A 11 -3.450 7.902 -6.929 1.00 64.23 H new ATOM 0 HG2 GLU A 11 -4.784 9.766 -7.936 1.00 33.53 H new ATOM 0 HG3 GLU A 11 -3.313 10.704 -8.105 1.00 33.53 H new ATOM 162 N ALA A 12 -2.079 9.214 -3.512 1.00 22.14 N ATOM 163 CA ALA A 12 -1.508 8.468 -2.384 1.00 15.21 C ATOM 164 C ALA A 12 -1.439 9.336 -1.122 1.00 44.11 C ATOM 165 O ALA A 12 -1.700 10.540 -1.169 1.00 4.44 O ATOM 166 CB ALA A 12 -0.121 7.943 -2.740 1.00 72.55 C ATOM 0 H ALA A 12 -1.832 10.204 -3.524 1.00 22.14 H new ATOM 0 HA ALA A 12 -2.163 7.622 -2.177 1.00 15.21 H new ATOM 0 HB1 ALA A 12 0.288 7.392 -1.893 1.00 72.55 H new ATOM 0 HB2 ALA A 12 -0.193 7.281 -3.603 1.00 72.55 H new ATOM 0 HB3 ALA A 12 0.535 8.780 -2.979 1.00 72.55 H new ATOM 172 N CYS A 13 -1.096 8.724 0.008 1.00 71.24 N ATOM 173 CA CYS A 13 -0.962 9.461 1.272 1.00 73.31 C ATOM 174 C CYS A 13 0.514 9.744 1.591 1.00 31.42 C ATOM 175 O CYS A 13 1.359 8.856 1.493 1.00 43.45 O ATOM 176 CB CYS A 13 -1.606 8.660 2.414 1.00 42.00 C ATOM 177 SG CYS A 13 -3.400 8.376 2.214 1.00 54.04 S ATOM 0 H CYS A 13 -0.905 7.725 0.080 1.00 71.24 H new ATOM 0 HA CYS A 13 -1.475 10.417 1.169 1.00 73.31 H new ATOM 0 HB2 CYS A 13 -1.104 7.696 2.494 1.00 42.00 H new ATOM 0 HB3 CYS A 13 -1.436 9.187 3.353 1.00 42.00 H new ATOM 182 N LYS A 14 0.821 10.980 1.997 1.00 23.14 N ATOM 183 CA LYS A 14 2.205 11.377 2.292 1.00 73.13 C ATOM 184 C LYS A 14 2.661 10.862 3.664 1.00 62.24 C ATOM 185 O LYS A 14 1.946 11.000 4.660 1.00 13.44 O ATOM 186 CB LYS A 14 2.359 12.904 2.220 1.00 65.34 C ATOM 187 CG LYS A 14 3.780 13.380 2.518 1.00 41.04 C ATOM 188 CD LYS A 14 3.958 14.878 2.278 1.00 31.13 C ATOM 189 CE LYS A 14 5.388 15.322 2.574 1.00 70.33 C ATOM 190 NZ LYS A 14 5.633 16.733 2.172 1.00 50.23 N ATOM 0 H LYS A 14 0.134 11.722 2.129 1.00 23.14 H new ATOM 0 HA LYS A 14 2.843 10.922 1.534 1.00 73.13 H new ATOM 0 HB2 LYS A 14 2.069 13.246 1.226 1.00 65.34 H new ATOM 0 HB3 LYS A 14 1.672 13.366 2.929 1.00 65.34 H new ATOM 0 HG2 LYS A 14 4.027 13.150 3.554 1.00 41.04 H new ATOM 0 HG3 LYS A 14 4.483 12.829 1.893 1.00 41.04 H new ATOM 0 HD2 LYS A 14 3.708 15.115 1.244 1.00 31.13 H new ATOM 0 HD3 LYS A 14 3.264 15.434 2.909 1.00 31.13 H new ATOM 0 HE2 LYS A 14 5.588 15.210 3.640 1.00 70.33 H new ATOM 0 HE3 LYS A 14 6.085 14.670 2.048 1.00 70.33 H new ATOM 0 HZ1 LYS A 14 6.616 16.991 2.392 1.00 50.23 H new ATOM 0 HZ2 LYS A 14 5.468 16.837 1.150 1.00 50.23 H new ATOM 0 HZ3 LYS A 14 4.986 17.360 2.692 1.00 50.23 H new ATOM 204 N GLY A 15 3.862 10.281 3.715 1.00 32.15 N ATOM 205 CA GLY A 15 4.368 9.704 4.958 1.00 65.24 C ATOM 206 C GLY A 15 3.710 8.370 5.304 1.00 11.24 C ATOM 207 O GLY A 15 3.997 7.776 6.343 1.00 41.15 O ATOM 0 H GLY A 15 4.494 10.199 2.919 1.00 32.15 H new ATOM 0 HA2 GLY A 15 5.445 9.561 4.874 1.00 65.24 H new ATOM 0 HA3 GLY A 15 4.202 10.408 5.774 1.00 65.24 H new ATOM 211 N GLU A 16 2.827 7.900 4.422 1.00 1.50 N ATOM 212 CA GLU A 16 2.110 6.636 4.616 1.00 45.34 C ATOM 213 C GLU A 16 2.242 5.742 3.376 1.00 10.23 C ATOM 214 O GLU A 16 2.591 6.212 2.293 1.00 74.12 O ATOM 215 CB GLU A 16 0.621 6.894 4.909 1.00 54.14 C ATOM 216 CG GLU A 16 0.362 7.711 6.170 1.00 32.33 C ATOM 217 CD GLU A 16 -1.122 7.912 6.441 1.00 53.53 C ATOM 218 OE1 GLU A 16 -1.724 8.820 5.830 1.00 75.01 O ATOM 219 OE2 GLU A 16 -1.694 7.164 7.264 1.00 14.42 O ATOM 0 H GLU A 16 2.588 8.382 3.555 1.00 1.50 H new ATOM 0 HA GLU A 16 2.557 6.127 5.470 1.00 45.34 H new ATOM 0 HB2 GLU A 16 0.180 7.412 4.058 1.00 54.14 H new ATOM 0 HB3 GLU A 16 0.109 5.936 4.999 1.00 54.14 H new ATOM 0 HG2 GLU A 16 0.819 7.210 7.023 1.00 32.33 H new ATOM 0 HG3 GLU A 16 0.845 8.683 6.075 1.00 32.33 H new ATOM 226 N MET A 17 1.987 4.452 3.542 1.00 12.35 N ATOM 227 CA MET A 17 2.011 3.510 2.424 1.00 23.23 C ATOM 228 C MET A 17 0.608 3.335 1.828 1.00 31.23 C ATOM 229 O MET A 17 -0.382 3.251 2.559 1.00 74.23 O ATOM 230 CB MET A 17 2.543 2.153 2.890 1.00 1.44 C ATOM 231 CG MET A 17 3.936 2.210 3.500 1.00 4.44 C ATOM 232 SD MET A 17 4.556 0.579 3.948 1.00 40.40 S ATOM 233 CE MET A 17 3.154 -0.066 4.857 1.00 21.33 C ATOM 0 H MET A 17 1.760 4.029 4.442 1.00 12.35 H new ATOM 0 HA MET A 17 2.670 3.913 1.655 1.00 23.23 H new ATOM 0 HB2 MET A 17 1.853 1.736 3.624 1.00 1.44 H new ATOM 0 HB3 MET A 17 2.557 1.469 2.041 1.00 1.44 H new ATOM 0 HG2 MET A 17 4.622 2.674 2.791 1.00 4.44 H new ATOM 0 HG3 MET A 17 3.916 2.844 4.386 1.00 4.44 H new ATOM 0 HE1 MET A 17 3.496 -0.816 5.570 1.00 21.33 H new ATOM 0 HE2 MET A 17 2.663 0.746 5.393 1.00 21.33 H new ATOM 0 HE3 MET A 17 2.448 -0.521 4.162 1.00 21.33 H new ATOM 243 N LYS A 18 0.527 3.279 0.504 1.00 73.15 N ATOM 244 CA LYS A 18 -0.751 3.077 -0.180 1.00 73.24 C ATOM 245 C LYS A 18 -1.017 1.582 -0.414 1.00 23.12 C ATOM 246 O LYS A 18 -0.337 0.930 -1.212 1.00 2.14 O ATOM 247 CB LYS A 18 -0.771 3.849 -1.508 1.00 53.34 C ATOM 248 CG LYS A 18 -2.054 3.662 -2.312 1.00 72.45 C ATOM 249 CD LYS A 18 -2.046 4.485 -3.602 1.00 52.40 C ATOM 250 CE LYS A 18 -3.270 4.196 -4.468 1.00 51.21 C ATOM 251 NZ LYS A 18 -3.287 5.007 -5.718 1.00 11.43 N ATOM 0 H LYS A 18 1.329 3.370 -0.120 1.00 73.15 H new ATOM 0 HA LYS A 18 -1.547 3.462 0.457 1.00 73.24 H new ATOM 0 HB2 LYS A 18 -0.634 4.911 -1.302 1.00 53.34 H new ATOM 0 HB3 LYS A 18 0.076 3.530 -2.115 1.00 53.34 H new ATOM 0 HG2 LYS A 18 -2.179 2.607 -2.556 1.00 72.45 H new ATOM 0 HG3 LYS A 18 -2.910 3.952 -1.702 1.00 72.45 H new ATOM 0 HD2 LYS A 18 -2.018 5.546 -3.356 1.00 52.40 H new ATOM 0 HD3 LYS A 18 -1.141 4.265 -4.168 1.00 52.40 H new ATOM 0 HE2 LYS A 18 -3.288 3.137 -4.725 1.00 51.21 H new ATOM 0 HE3 LYS A 18 -4.174 4.400 -3.894 1.00 51.21 H new ATOM 0 HZ1 LYS A 18 -4.100 4.726 -6.303 1.00 11.43 H new ATOM 0 HZ2 LYS A 18 -3.366 6.015 -5.476 1.00 11.43 H new ATOM 0 HZ3 LYS A 18 -2.407 4.846 -6.248 1.00 11.43 H new ATOM 265 N CYS A 19 -2.011 1.048 0.290 1.00 22.21 N ATOM 266 CA CYS A 19 -2.370 -0.374 0.191 1.00 65.01 C ATOM 267 C CYS A 19 -3.653 -0.551 -0.624 1.00 62.33 C ATOM 268 O CYS A 19 -4.746 -0.237 -0.153 1.00 14.10 O ATOM 269 CB CYS A 19 -2.579 -0.983 1.584 1.00 70.31 C ATOM 270 SG CYS A 19 -1.135 -0.856 2.689 1.00 4.24 S ATOM 0 H CYS A 19 -2.589 1.579 0.941 1.00 22.21 H new ATOM 0 HA CYS A 19 -1.547 -0.886 -0.307 1.00 65.01 H new ATOM 0 HB2 CYS A 19 -3.428 -0.491 2.058 1.00 70.31 H new ATOM 0 HB3 CYS A 19 -2.843 -2.035 1.471 1.00 70.31 H new ATOM 275 N ILE A 20 -3.512 -1.043 -1.849 1.00 75.31 N ATOM 276 CA ILE A 20 -4.662 -1.285 -2.727 1.00 65.44 C ATOM 277 C ILE A 20 -4.667 -2.727 -3.238 1.00 15.13 C ATOM 278 O ILE A 20 -3.660 -3.423 -3.165 1.00 61.22 O ATOM 279 CB ILE A 20 -4.692 -0.317 -3.939 1.00 2.31 C ATOM 280 CG1 ILE A 20 -3.442 -0.499 -4.818 1.00 51.13 C ATOM 281 CG2 ILE A 20 -4.823 1.131 -3.465 1.00 71.44 C ATOM 282 CD1 ILE A 20 -3.475 0.309 -6.100 1.00 55.31 C ATOM 0 H ILE A 20 -2.611 -1.285 -2.263 1.00 75.31 H new ATOM 0 HA ILE A 20 -5.552 -1.105 -2.123 1.00 65.44 H new ATOM 0 HB ILE A 20 -5.564 -0.556 -4.547 1.00 2.31 H new ATOM 0 HG12 ILE A 20 -2.560 -0.216 -4.243 1.00 51.13 H new ATOM 0 HG13 ILE A 20 -3.335 -1.555 -5.067 1.00 51.13 H new ATOM 0 HG21 ILE A 20 -4.842 1.796 -4.328 1.00 71.44 H new ATOM 0 HG22 ILE A 20 -5.746 1.246 -2.898 1.00 71.44 H new ATOM 0 HG23 ILE A 20 -3.974 1.384 -2.831 1.00 71.44 H new ATOM 0 HD11 ILE A 20 -2.561 0.130 -6.667 1.00 55.31 H new ATOM 0 HD12 ILE A 20 -4.337 0.010 -6.697 1.00 55.31 H new ATOM 0 HD13 ILE A 20 -3.550 1.370 -5.860 1.00 55.31 H new ATOM 294 N ASN A 21 -5.810 -3.181 -3.731 1.00 0.43 N ATOM 295 CA ASN A 21 -5.923 -4.535 -4.282 1.00 23.44 C ATOM 296 C ASN A 21 -6.615 -4.538 -5.649 1.00 10.42 C ATOM 297 O ASN A 21 -7.115 -3.512 -6.114 1.00 25.42 O ATOM 298 CB ASN A 21 -6.671 -5.449 -3.304 1.00 72.34 C ATOM 299 CG ASN A 21 -8.057 -4.944 -2.937 1.00 23.32 C ATOM 300 OD1 ASN A 21 -8.710 -4.253 -3.709 1.00 44.21 O ATOM 301 ND2 ASN A 21 -8.525 -5.296 -1.756 1.00 41.33 N ATOM 0 H ASN A 21 -6.673 -2.638 -3.763 1.00 0.43 H new ATOM 0 HA ASN A 21 -4.912 -4.917 -4.424 1.00 23.44 H new ATOM 0 HB2 ASN A 21 -6.760 -6.442 -3.744 1.00 72.34 H new ATOM 0 HB3 ASN A 21 -6.080 -5.555 -2.395 1.00 72.34 H new ATOM 0 HD21 ASN A 21 -9.454 -4.992 -1.464 1.00 41.33 H new ATOM 0 HD22 ASN A 21 -7.958 -5.872 -1.134 1.00 41.33 H new ATOM 308 N HIS A 22 -6.665 -5.708 -6.278 1.00 3.32 N ATOM 309 CA HIS A 22 -7.265 -5.842 -7.606 1.00 65.43 C ATOM 310 C HIS A 22 -8.792 -5.667 -7.544 1.00 32.23 C ATOM 311 O HIS A 22 -9.453 -5.483 -8.568 1.00 32.42 O ATOM 312 CB HIS A 22 -6.905 -7.203 -8.214 1.00 32.02 C ATOM 313 CG HIS A 22 -5.439 -7.521 -8.150 1.00 2.44 C ATOM 314 ND1 HIS A 22 -4.859 -8.207 -7.104 1.00 32.21 N ATOM 315 CD2 HIS A 22 -4.428 -7.225 -9.002 1.00 13.14 C ATOM 316 CE1 HIS A 22 -3.564 -8.320 -7.317 1.00 25.24 C ATOM 317 NE2 HIS A 22 -3.275 -7.733 -8.459 1.00 33.42 N ATOM 0 H HIS A 22 -6.298 -6.578 -5.892 1.00 3.32 H new ATOM 0 HA HIS A 22 -6.863 -5.054 -8.243 1.00 65.43 H new ATOM 0 HB2 HIS A 22 -7.460 -7.983 -7.693 1.00 32.02 H new ATOM 0 HB3 HIS A 22 -7.228 -7.223 -9.255 1.00 32.02 H new ATOM 0 HD2 HIS A 22 -4.514 -6.689 -9.935 1.00 13.14 H new ATOM 0 HE1 HIS A 22 -2.858 -8.812 -6.664 1.00 25.24 H new ATOM 0 HE2 HIS A 22 -2.345 -7.667 -8.873 1.00 33.42 H new ATOM 326 N TYR A 23 -9.342 -5.730 -6.331 1.00 34.44 N ATOM 327 CA TYR A 23 -10.779 -5.530 -6.105 1.00 61.34 C ATOM 328 C TYR A 23 -11.148 -4.035 -6.133 1.00 20.31 C ATOM 329 O TYR A 23 -12.299 -3.673 -6.382 1.00 4.34 O ATOM 330 CB TYR A 23 -11.181 -6.158 -4.759 1.00 74.41 C ATOM 331 CG TYR A 23 -12.675 -6.146 -4.481 1.00 34.43 C ATOM 332 CD1 TYR A 23 -13.520 -7.072 -5.084 1.00 33.13 C ATOM 333 CD2 TYR A 23 -13.237 -5.212 -3.614 1.00 22.31 C ATOM 334 CE1 TYR A 23 -14.877 -7.070 -4.831 1.00 42.35 C ATOM 335 CE2 TYR A 23 -14.594 -5.205 -3.358 1.00 12.31 C ATOM 336 CZ TYR A 23 -15.408 -6.135 -3.968 1.00 71.22 C ATOM 337 OH TYR A 23 -16.763 -6.130 -3.714 1.00 2.41 O ATOM 0 H TYR A 23 -8.811 -5.920 -5.481 1.00 34.44 H new ATOM 0 HA TYR A 23 -11.327 -6.019 -6.911 1.00 61.34 H new ATOM 0 HB2 TYR A 23 -10.827 -7.189 -4.733 1.00 74.41 H new ATOM 0 HB3 TYR A 23 -10.670 -5.625 -3.957 1.00 74.41 H new ATOM 0 HD1 TYR A 23 -13.107 -7.805 -5.762 1.00 33.13 H new ATOM 0 HD2 TYR A 23 -12.602 -4.482 -3.135 1.00 22.31 H new ATOM 0 HE1 TYR A 23 -15.519 -7.797 -5.306 1.00 42.35 H new ATOM 0 HE2 TYR A 23 -15.015 -4.475 -2.683 1.00 12.31 H new ATOM 0 HH TYR A 23 -16.975 -5.410 -3.084 1.00 2.41 H new ATOM 347 N GLY A 24 -10.167 -3.167 -5.875 1.00 44.52 N ATOM 348 CA GLY A 24 -10.403 -1.723 -5.921 1.00 14.31 C ATOM 349 C GLY A 24 -10.391 -1.048 -4.548 1.00 22.51 C ATOM 350 O GLY A 24 -10.756 0.121 -4.425 1.00 1.33 O ATOM 0 H GLY A 24 -9.213 -3.435 -5.635 1.00 44.52 H new ATOM 0 HA2 GLY A 24 -9.642 -1.260 -6.549 1.00 14.31 H new ATOM 0 HA3 GLY A 24 -11.365 -1.537 -6.398 1.00 14.31 H new ATOM 354 N GLY A 25 -9.971 -1.778 -3.517 1.00 3.45 N ATOM 355 CA GLY A 25 -9.893 -1.213 -2.169 1.00 1.31 C ATOM 356 C GLY A 25 -8.715 -0.254 -1.983 1.00 44.43 C ATOM 357 O GLY A 25 -7.622 -0.501 -2.491 1.00 30.50 O ATOM 0 H GLY A 25 -9.681 -2.754 -3.586 1.00 3.45 H new ATOM 0 HA2 GLY A 25 -10.821 -0.685 -1.949 1.00 1.31 H new ATOM 0 HA3 GLY A 25 -9.810 -2.025 -1.446 1.00 1.31 H new ATOM 361 N TYR A 26 -8.937 0.836 -1.244 1.00 33.45 N ATOM 362 CA TYR A 26 -7.894 1.850 -1.012 1.00 42.14 C ATOM 363 C TYR A 26 -7.658 2.092 0.489 1.00 42.20 C ATOM 364 O TYR A 26 -8.556 2.531 1.208 1.00 3.13 O ATOM 365 CB TYR A 26 -8.285 3.168 -1.702 1.00 64.31 C ATOM 366 CG TYR A 26 -7.353 4.334 -1.394 1.00 21.12 C ATOM 367 CD1 TYR A 26 -6.150 4.489 -2.075 1.00 22.20 C ATOM 368 CD2 TYR A 26 -7.678 5.277 -0.418 1.00 0.04 C ATOM 369 CE1 TYR A 26 -5.302 5.546 -1.795 1.00 41.53 C ATOM 370 CE2 TYR A 26 -6.833 6.333 -0.135 1.00 53.11 C ATOM 371 CZ TYR A 26 -5.647 6.463 -0.826 1.00 74.24 C ATOM 372 OH TYR A 26 -4.802 7.517 -0.546 1.00 2.23 O ATOM 0 H TYR A 26 -9.829 1.043 -0.794 1.00 33.45 H new ATOM 0 HA TYR A 26 -6.963 1.475 -1.437 1.00 42.14 H new ATOM 0 HB2 TYR A 26 -8.306 3.009 -2.780 1.00 64.31 H new ATOM 0 HB3 TYR A 26 -9.297 3.437 -1.400 1.00 64.31 H new ATOM 0 HD1 TYR A 26 -5.873 3.773 -2.835 1.00 22.20 H new ATOM 0 HD2 TYR A 26 -8.606 5.180 0.126 1.00 0.04 H new ATOM 0 HE1 TYR A 26 -4.372 5.652 -2.334 1.00 41.53 H new ATOM 0 HE2 TYR A 26 -7.100 7.053 0.624 1.00 53.11 H new ATOM 0 HH TYR A 26 -4.482 7.444 0.377 1.00 2.23 H new ATOM 382 N LEU A 27 -6.442 1.809 0.956 1.00 42.42 N ATOM 383 CA LEU A 27 -6.063 2.061 2.355 1.00 4.31 C ATOM 384 C LEU A 27 -4.714 2.798 2.447 1.00 12.54 C ATOM 385 O LEU A 27 -3.879 2.697 1.548 1.00 63.22 O ATOM 386 CB LEU A 27 -5.975 0.737 3.134 1.00 62.33 C ATOM 387 CG LEU A 27 -7.282 -0.071 3.235 1.00 34.43 C ATOM 388 CD1 LEU A 27 -7.048 -1.381 3.983 1.00 30.13 C ATOM 389 CD2 LEU A 27 -8.375 0.750 3.920 1.00 2.51 C ATOM 0 H LEU A 27 -5.698 1.404 0.388 1.00 42.42 H new ATOM 0 HA LEU A 27 -6.835 2.693 2.795 1.00 4.31 H new ATOM 0 HB2 LEU A 27 -5.218 0.110 2.663 1.00 62.33 H new ATOM 0 HB3 LEU A 27 -5.626 0.954 4.143 1.00 62.33 H new ATOM 0 HG LEU A 27 -7.615 -0.307 2.224 1.00 34.43 H new ATOM 0 HD11 LEU A 27 -7.983 -1.937 4.044 1.00 30.13 H new ATOM 0 HD12 LEU A 27 -6.306 -1.976 3.451 1.00 30.13 H new ATOM 0 HD13 LEU A 27 -6.688 -1.166 4.989 1.00 30.13 H new ATOM 0 HD21 LEU A 27 -9.289 0.160 3.981 1.00 2.51 H new ATOM 0 HD22 LEU A 27 -8.051 1.021 4.925 1.00 2.51 H new ATOM 0 HD23 LEU A 27 -8.565 1.655 3.344 1.00 2.51 H new ATOM 401 N CYS A 28 -4.512 3.537 3.538 1.00 15.42 N ATOM 402 CA CYS A 28 -3.225 4.202 3.813 1.00 53.24 C ATOM 403 C CYS A 28 -2.697 3.807 5.195 1.00 33.10 C ATOM 404 O CYS A 28 -3.244 4.212 6.220 1.00 14.13 O ATOM 405 CB CYS A 28 -3.351 5.731 3.719 1.00 21.55 C ATOM 406 SG CYS A 28 -3.563 6.361 2.018 1.00 24.33 S ATOM 0 H CYS A 28 -5.223 3.694 4.252 1.00 15.42 H new ATOM 0 HA CYS A 28 -2.517 3.870 3.053 1.00 53.24 H new ATOM 0 HB2 CYS A 28 -4.200 6.052 4.322 1.00 21.55 H new ATOM 0 HB3 CYS A 28 -2.461 6.185 4.154 1.00 21.55 H new ATOM 411 N LEU A 29 -1.635 3.005 5.214 1.00 31.41 N ATOM 412 CA LEU A 29 -1.070 2.477 6.464 1.00 20.02 C ATOM 413 C LEU A 29 0.222 3.211 6.868 1.00 43.20 C ATOM 414 O LEU A 29 0.920 3.770 6.020 1.00 22.00 O ATOM 415 CB LEU A 29 -0.788 0.973 6.311 1.00 72.25 C ATOM 416 CG LEU A 29 -2.030 0.085 6.120 1.00 53.21 C ATOM 417 CD1 LEU A 29 -1.629 -1.384 6.018 1.00 10.21 C ATOM 418 CD2 LEU A 29 -3.030 0.294 7.258 1.00 14.21 C ATOM 0 H LEU A 29 -1.142 2.702 4.374 1.00 31.41 H new ATOM 0 HA LEU A 29 -1.803 2.640 7.254 1.00 20.02 H new ATOM 0 HB2 LEU A 29 -0.125 0.830 5.458 1.00 72.25 H new ATOM 0 HB3 LEU A 29 -0.249 0.630 7.194 1.00 72.25 H new ATOM 0 HG LEU A 29 -2.514 0.375 5.187 1.00 53.21 H new ATOM 0 HD11 LEU A 29 -2.521 -1.996 5.883 1.00 10.21 H new ATOM 0 HD12 LEU A 29 -0.963 -1.521 5.166 1.00 10.21 H new ATOM 0 HD13 LEU A 29 -1.117 -1.686 6.932 1.00 10.21 H new ATOM 0 HD21 LEU A 29 -3.899 -0.345 7.100 1.00 14.21 H new ATOM 0 HD22 LEU A 29 -2.559 0.039 8.207 1.00 14.21 H new ATOM 0 HD23 LEU A 29 -3.345 1.337 7.278 1.00 14.21 H new ATOM 430 N PRO A 30 0.565 3.211 8.178 1.00 62.34 N ATOM 431 CA PRO A 30 1.807 3.830 8.673 1.00 33.11 C ATOM 432 C PRO A 30 3.061 3.261 7.982 1.00 63.12 C ATOM 433 O PRO A 30 3.211 2.045 7.841 1.00 31.01 O ATOM 434 CB PRO A 30 1.811 3.496 10.181 1.00 23.43 C ATOM 435 CG PRO A 30 0.812 2.395 10.343 1.00 71.14 C ATOM 436 CD PRO A 30 -0.224 2.621 9.276 1.00 22.32 C ATOM 0 HA PRO A 30 1.835 4.900 8.469 1.00 33.11 H new ATOM 0 HB2 PRO A 30 2.801 3.181 10.512 1.00 23.43 H new ATOM 0 HB3 PRO A 30 1.538 4.366 10.778 1.00 23.43 H new ATOM 0 HG2 PRO A 30 1.284 1.419 10.229 1.00 71.14 H new ATOM 0 HG3 PRO A 30 0.362 2.418 11.336 1.00 71.14 H new ATOM 0 HD2 PRO A 30 -0.705 1.690 8.975 1.00 22.32 H new ATOM 0 HD3 PRO A 30 -1.013 3.293 9.614 1.00 22.32 H new ATOM 444 N ARG A 31 3.972 4.144 7.576 1.00 64.34 N ATOM 445 CA ARG A 31 5.169 3.740 6.823 1.00 43.13 C ATOM 446 C ARG A 31 6.278 3.221 7.765 1.00 1.04 C ATOM 447 O ARG A 31 7.424 3.033 7.359 1.00 30.22 O ATOM 448 CB ARG A 31 5.666 4.925 5.977 1.00 4.25 C ATOM 449 CG ARG A 31 6.719 4.557 4.929 1.00 3.13 C ATOM 450 CD ARG A 31 7.007 5.725 3.990 1.00 51.01 C ATOM 451 NE ARG A 31 7.758 5.313 2.802 1.00 1.22 N ATOM 452 CZ ARG A 31 7.410 5.622 1.576 1.00 62.33 C ATOM 453 NH1 ARG A 31 6.345 6.318 1.356 1.00 71.04 N ATOM 454 NH2 ARG A 31 8.127 5.239 0.572 1.00 32.12 N ATOM 0 H ARG A 31 3.908 5.146 7.754 1.00 64.34 H new ATOM 0 HA ARG A 31 4.905 2.917 6.159 1.00 43.13 H new ATOM 0 HB2 ARG A 31 4.813 5.379 5.473 1.00 4.25 H new ATOM 0 HB3 ARG A 31 6.082 5.681 6.642 1.00 4.25 H new ATOM 0 HG2 ARG A 31 7.640 4.254 5.428 1.00 3.13 H new ATOM 0 HG3 ARG A 31 6.374 3.700 4.350 1.00 3.13 H new ATOM 0 HD2 ARG A 31 6.066 6.181 3.682 1.00 51.01 H new ATOM 0 HD3 ARG A 31 7.570 6.489 4.526 1.00 51.01 H new ATOM 0 HE ARG A 31 8.600 4.753 2.936 1.00 1.22 H new ATOM 0 HH11 ARG A 31 5.769 6.631 2.138 1.00 71.04 H new ATOM 0 HH12 ARG A 31 6.079 6.555 0.400 1.00 71.04 H new ATOM 0 HH21 ARG A 31 8.973 4.691 0.729 1.00 32.12 H new ATOM 0 HH22 ARG A 31 7.847 5.485 -0.378 1.00 32.12 H new ATOM 468 N SER A 32 5.913 2.983 9.024 1.00 64.40 N ATOM 469 CA SER A 32 6.835 2.422 10.031 1.00 54.34 C ATOM 470 C SER A 32 7.296 0.995 9.673 1.00 32.45 C ATOM 471 O SER A 32 8.206 0.448 10.304 1.00 51.23 O ATOM 472 CB SER A 32 6.163 2.415 11.413 1.00 51.13 C ATOM 473 OG SER A 32 6.996 1.809 12.391 1.00 30.33 O ATOM 0 H SER A 32 4.976 3.170 9.381 1.00 64.40 H new ATOM 0 HA SER A 32 7.719 3.059 10.048 1.00 54.34 H new ATOM 0 HB2 SER A 32 5.932 3.437 11.712 1.00 51.13 H new ATOM 0 HB3 SER A 32 5.216 1.878 11.356 1.00 51.13 H new ATOM 0 HG SER A 32 7.609 1.181 11.955 1.00 30.33 H new ATOM 479 N ALA A 33 6.677 0.398 8.659 1.00 44.33 N ATOM 480 CA ALA A 33 7.042 -0.948 8.209 1.00 74.43 C ATOM 481 C ALA A 33 8.213 -0.897 7.219 1.00 61.45 C ATOM 482 O ALA A 33 8.418 0.104 6.531 1.00 2.51 O ATOM 483 CB ALA A 33 5.835 -1.633 7.574 1.00 31.22 C ATOM 0 H ALA A 33 5.917 0.824 8.129 1.00 44.33 H new ATOM 0 HA ALA A 33 7.360 -1.526 9.076 1.00 74.43 H new ATOM 0 HB1 ALA A 33 6.116 -2.633 7.243 1.00 31.22 H new ATOM 0 HB2 ALA A 33 5.031 -1.706 8.307 1.00 31.22 H new ATOM 0 HB3 ALA A 33 5.494 -1.050 6.718 1.00 31.22 H new ATOM 489 N ALA A 34 8.975 -1.984 7.142 1.00 43.03 N ATOM 490 CA ALA A 34 10.182 -2.021 6.313 1.00 23.34 C ATOM 491 C ALA A 34 9.864 -2.383 4.856 1.00 44.35 C ATOM 492 O ALA A 34 9.249 -3.414 4.576 1.00 4.35 O ATOM 493 CB ALA A 34 11.185 -3.010 6.896 1.00 34.13 C ATOM 0 H ALA A 34 8.781 -2.852 7.642 1.00 43.03 H new ATOM 0 HA ALA A 34 10.616 -1.021 6.314 1.00 23.34 H new ATOM 0 HB1 ALA A 34 12.079 -3.031 6.273 1.00 34.13 H new ATOM 0 HB2 ALA A 34 11.454 -2.703 7.907 1.00 34.13 H new ATOM 0 HB3 ALA A 34 10.740 -4.005 6.926 1.00 34.13 H new ATOM 499 N VAL A 35 10.285 -1.521 3.931 1.00 31.13 N ATOM 500 CA VAL A 35 10.065 -1.752 2.502 1.00 21.44 C ATOM 501 C VAL A 35 11.229 -2.534 1.862 1.00 43.34 C ATOM 502 O VAL A 35 12.257 -1.970 1.484 1.00 62.33 O ATOM 503 CB VAL A 35 9.815 -0.421 1.734 1.00 42.33 C ATOM 504 CG1 VAL A 35 8.486 0.200 2.164 1.00 14.03 C ATOM 505 CG2 VAL A 35 10.960 0.574 1.941 1.00 41.15 C ATOM 0 H VAL A 35 10.781 -0.656 4.145 1.00 31.13 H new ATOM 0 HA VAL A 35 9.166 -2.362 2.421 1.00 21.44 H new ATOM 0 HB VAL A 35 9.769 -0.656 0.671 1.00 42.33 H new ATOM 0 HG11 VAL A 35 8.325 1.130 1.618 1.00 14.03 H new ATOM 0 HG12 VAL A 35 7.673 -0.493 1.947 1.00 14.03 H new ATOM 0 HG13 VAL A 35 8.510 0.407 3.234 1.00 14.03 H new ATOM 0 HG21 VAL A 35 10.750 1.491 1.390 1.00 41.15 H new ATOM 0 HG22 VAL A 35 11.056 0.803 3.002 1.00 41.15 H new ATOM 0 HG23 VAL A 35 11.891 0.138 1.578 1.00 41.15 H new ATOM 515 N ILE A 36 11.061 -3.852 1.782 1.00 54.45 N ATOM 516 CA ILE A 36 12.036 -4.741 1.132 1.00 2.04 C ATOM 517 C ILE A 36 11.337 -5.591 0.052 1.00 24.40 C ATOM 518 O ILE A 36 10.359 -5.148 -0.547 1.00 15.04 O ATOM 519 CB ILE A 36 12.756 -5.673 2.161 1.00 44.53 C ATOM 520 CG1 ILE A 36 11.770 -6.634 2.867 1.00 5.32 C ATOM 521 CG2 ILE A 36 13.528 -4.843 3.188 1.00 72.03 C ATOM 522 CD1 ILE A 36 10.843 -5.975 3.869 1.00 62.11 C ATOM 0 H ILE A 36 10.249 -4.338 2.163 1.00 54.45 H new ATOM 0 HA ILE A 36 12.796 -4.112 0.669 1.00 2.04 H new ATOM 0 HB ILE A 36 13.461 -6.288 1.602 1.00 44.53 H new ATOM 0 HG12 ILE A 36 11.166 -7.133 2.109 1.00 5.32 H new ATOM 0 HG13 ILE A 36 12.343 -7.408 3.378 1.00 5.32 H new ATOM 0 HG21 ILE A 36 14.023 -5.508 3.896 1.00 72.03 H new ATOM 0 HG22 ILE A 36 14.276 -4.236 2.677 1.00 72.03 H new ATOM 0 HG23 ILE A 36 12.837 -4.192 3.724 1.00 72.03 H new ATOM 0 HD11 ILE A 36 10.190 -6.728 4.311 1.00 62.11 H new ATOM 0 HD12 ILE A 36 11.433 -5.501 4.653 1.00 62.11 H new ATOM 0 HD13 ILE A 36 10.238 -5.222 3.364 1.00 62.11 H new ATOM 534 N ASN A 37 11.852 -6.788 -0.222 1.00 64.34 N ATOM 535 CA ASN A 37 11.179 -7.734 -1.124 1.00 23.22 C ATOM 536 C ASN A 37 10.298 -8.725 -0.329 1.00 74.44 C ATOM 537 O ASN A 37 9.934 -8.460 0.819 1.00 72.01 O ATOM 538 CB ASN A 37 12.222 -8.485 -1.957 1.00 14.24 C ATOM 539 CG ASN A 37 13.257 -9.173 -1.092 1.00 61.12 C ATOM 540 OD1 ASN A 37 13.094 -10.315 -0.693 1.00 64.33 O ATOM 541 ND2 ASN A 37 14.329 -8.476 -0.790 1.00 50.43 N ATOM 0 H ASN A 37 12.732 -7.130 0.165 1.00 64.34 H new ATOM 0 HA ASN A 37 10.526 -7.174 -1.794 1.00 23.22 H new ATOM 0 HB2 ASN A 37 11.722 -9.226 -2.581 1.00 14.24 H new ATOM 0 HB3 ASN A 37 12.719 -7.786 -2.629 1.00 14.24 H new ATOM 0 HD21 ASN A 37 15.057 -8.887 -0.205 1.00 50.43 H new ATOM 0 HD22 ASN A 37 14.434 -7.524 -1.140 1.00 50.43 H new ATOM 548 N ASP A 38 9.951 -9.856 -0.946 1.00 23.11 N ATOM 549 CA ASP A 38 9.120 -10.877 -0.294 1.00 43.52 C ATOM 550 C ASP A 38 9.825 -11.505 0.926 1.00 73.04 C ATOM 551 O ASP A 38 9.175 -11.872 1.913 1.00 11.43 O ATOM 552 CB ASP A 38 8.701 -11.954 -1.310 1.00 20.52 C ATOM 553 CG ASP A 38 9.878 -12.565 -2.054 1.00 32.15 C ATOM 554 OD1 ASP A 38 10.583 -11.827 -2.778 1.00 0.20 O ATOM 555 OD2 ASP A 38 10.101 -13.787 -1.926 1.00 42.35 O ATOM 0 H ASP A 38 10.232 -10.091 -1.898 1.00 23.11 H new ATOM 0 HA ASP A 38 8.223 -10.384 0.081 1.00 43.52 H new ATOM 0 HB2 ASP A 38 8.159 -12.744 -0.790 1.00 20.52 H new ATOM 0 HB3 ASP A 38 8.011 -11.515 -2.031 1.00 20.52 H new ATOM 560 N LEU A 39 11.151 -11.616 0.866 1.00 71.13 N ATOM 561 CA LEU A 39 11.927 -12.083 2.020 1.00 51.41 C ATOM 562 C LEU A 39 11.990 -10.996 3.105 1.00 70.51 C ATOM 563 O LEU A 39 12.634 -9.961 2.929 1.00 33.52 O ATOM 564 CB LEU A 39 13.355 -12.494 1.611 1.00 23.12 C ATOM 565 CG LEU A 39 13.468 -13.721 0.687 1.00 34.13 C ATOM 566 CD1 LEU A 39 12.589 -14.857 1.189 1.00 23.01 C ATOM 567 CD2 LEU A 39 13.124 -13.369 -0.755 1.00 24.35 C ATOM 0 H LEU A 39 11.708 -11.392 0.041 1.00 71.13 H new ATOM 0 HA LEU A 39 11.420 -12.961 2.420 1.00 51.41 H new ATOM 0 HB2 LEU A 39 13.827 -11.646 1.115 1.00 23.12 H new ATOM 0 HB3 LEU A 39 13.928 -12.693 2.517 1.00 23.12 H new ATOM 0 HG LEU A 39 14.506 -14.054 0.707 1.00 34.13 H new ATOM 0 HD11 LEU A 39 12.684 -15.713 0.521 1.00 23.01 H new ATOM 0 HD12 LEU A 39 12.902 -15.143 2.193 1.00 23.01 H new ATOM 0 HD13 LEU A 39 11.550 -14.530 1.213 1.00 23.01 H new ATOM 0 HD21 LEU A 39 13.214 -14.259 -1.378 1.00 24.35 H new ATOM 0 HD22 LEU A 39 12.102 -12.994 -0.804 1.00 24.35 H new ATOM 0 HD23 LEU A 39 13.809 -12.602 -1.116 1.00 24.35 H new ATOM 579 N HIS A 40 11.337 -11.250 4.240 1.00 44.03 N ATOM 580 CA HIS A 40 11.208 -10.248 5.311 1.00 40.02 C ATOM 581 C HIS A 40 12.477 -10.128 6.181 1.00 71.31 C ATOM 582 O HIS A 40 12.431 -9.592 7.291 1.00 21.52 O ATOM 583 CB HIS A 40 9.988 -10.577 6.180 1.00 25.40 C ATOM 584 CG HIS A 40 8.680 -10.347 5.483 1.00 5.22 C ATOM 585 ND1 HIS A 40 8.205 -11.159 4.475 1.00 65.01 N ATOM 586 CD2 HIS A 40 7.753 -9.374 5.642 1.00 25.43 C ATOM 587 CE1 HIS A 40 7.048 -10.697 4.046 1.00 44.15 C ATOM 588 NE2 HIS A 40 6.752 -9.614 4.734 1.00 33.22 N ATOM 0 H HIS A 40 10.887 -12.142 4.446 1.00 44.03 H new ATOM 0 HA HIS A 40 11.072 -9.278 4.833 1.00 40.02 H new ATOM 0 HB2 HIS A 40 10.045 -11.619 6.494 1.00 25.40 H new ATOM 0 HB3 HIS A 40 10.021 -9.969 7.084 1.00 25.40 H new ATOM 0 HD2 HIS A 40 7.793 -8.560 6.351 1.00 25.43 H new ATOM 0 HE1 HIS A 40 6.445 -11.133 3.263 1.00 44.15 H new ATOM 0 HE2 HIS A 40 5.914 -9.045 4.612 1.00 33.22 H new ATOM 597 N GLY A 41 13.604 -10.622 5.669 1.00 12.01 N ATOM 598 CA GLY A 41 14.896 -10.414 6.325 1.00 73.44 C ATOM 599 C GLY A 41 15.164 -11.344 7.508 1.00 32.42 C ATOM 600 O GLY A 41 15.982 -11.028 8.377 1.00 44.54 O ATOM 0 H GLY A 41 13.650 -11.166 4.807 1.00 12.01 H new ATOM 0 HA2 GLY A 41 15.689 -10.546 5.588 1.00 73.44 H new ATOM 0 HA3 GLY A 41 14.951 -9.382 6.671 1.00 73.44 H new ATOM 604 N GLU A 42 14.486 -12.488 7.543 1.00 13.24 N ATOM 605 CA GLU A 42 14.694 -13.484 8.606 1.00 31.02 C ATOM 606 C GLU A 42 15.478 -14.700 8.088 1.00 51.33 C ATOM 607 O GLU A 42 16.323 -15.259 8.792 1.00 43.04 O ATOM 608 CB GLU A 42 13.339 -13.931 9.179 1.00 32.31 C ATOM 609 CG GLU A 42 13.439 -15.002 10.264 1.00 44.04 C ATOM 610 CD GLU A 42 14.276 -14.570 11.461 1.00 32.35 C ATOM 611 OE1 GLU A 42 13.840 -13.663 12.203 1.00 61.51 O ATOM 612 OE2 GLU A 42 15.368 -15.139 11.677 1.00 0.21 O ATOM 0 H GLU A 42 13.786 -12.754 6.850 1.00 13.24 H new ATOM 0 HA GLU A 42 15.283 -13.018 9.396 1.00 31.02 H new ATOM 0 HB2 GLU A 42 12.826 -13.061 9.589 1.00 32.31 H new ATOM 0 HB3 GLU A 42 12.721 -14.311 8.365 1.00 32.31 H new ATOM 0 HG2 GLU A 42 12.436 -15.259 10.605 1.00 44.04 H new ATOM 0 HG3 GLU A 42 13.871 -15.906 9.834 1.00 44.04 H new ATOM 619 N GLY A 43 15.197 -15.104 6.855 1.00 64.52 N ATOM 620 CA GLY A 43 15.871 -16.259 6.271 1.00 51.23 C ATOM 621 C GLY A 43 14.935 -17.161 5.464 1.00 42.43 C ATOM 622 O GLY A 43 15.145 -17.367 4.265 1.00 40.24 O ATOM 0 H GLY A 43 14.514 -14.655 6.245 1.00 64.52 H new ATOM 0 HA2 GLY A 43 16.677 -15.912 5.624 1.00 51.23 H new ATOM 0 HA3 GLY A 43 16.331 -16.844 7.068 1.00 51.23 H new ATOM 626 N PRO A 44 13.890 -17.733 6.095 1.00 53.35 N ATOM 627 CA PRO A 44 12.938 -18.622 5.406 1.00 40.31 C ATOM 628 C PRO A 44 12.078 -17.883 4.362 1.00 52.34 C ATOM 629 O PRO A 44 11.561 -16.790 4.623 1.00 74.21 O ATOM 630 CB PRO A 44 12.060 -19.157 6.548 1.00 54.53 C ATOM 631 CG PRO A 44 12.160 -18.126 7.618 1.00 25.24 C ATOM 632 CD PRO A 44 13.557 -17.573 7.523 1.00 24.33 C ATOM 0 HA PRO A 44 13.450 -19.401 4.841 1.00 40.31 H new ATOM 0 HB2 PRO A 44 11.028 -19.292 6.224 1.00 54.53 H new ATOM 0 HB3 PRO A 44 12.414 -20.127 6.898 1.00 54.53 H new ATOM 0 HG2 PRO A 44 11.418 -17.341 7.475 1.00 25.24 H new ATOM 0 HG3 PRO A 44 11.978 -18.562 8.600 1.00 25.24 H new ATOM 0 HD2 PRO A 44 13.598 -16.528 7.831 1.00 24.33 H new ATOM 0 HD3 PRO A 44 14.250 -18.120 8.161 1.00 24.33 H new ATOM 640 N PRO A 45 11.937 -18.458 3.152 1.00 23.22 N ATOM 641 CA PRO A 45 11.054 -17.913 2.115 1.00 1.52 C ATOM 642 C PRO A 45 9.589 -18.347 2.305 1.00 23.44 C ATOM 643 O PRO A 45 9.316 -19.409 2.875 1.00 15.12 O ATOM 644 CB PRO A 45 11.635 -18.513 0.833 1.00 34.24 C ATOM 645 CG PRO A 45 12.175 -19.841 1.257 1.00 3.14 C ATOM 646 CD PRO A 45 12.641 -19.675 2.688 1.00 20.21 C ATOM 0 HA PRO A 45 11.023 -16.823 2.123 1.00 1.52 H new ATOM 0 HB2 PRO A 45 10.871 -18.622 0.063 1.00 34.24 H new ATOM 0 HB3 PRO A 45 12.419 -17.880 0.417 1.00 34.24 H new ATOM 0 HG2 PRO A 45 11.409 -20.613 1.185 1.00 3.14 H new ATOM 0 HG3 PRO A 45 12.999 -20.149 0.613 1.00 3.14 H new ATOM 0 HD2 PRO A 45 12.383 -20.542 3.296 1.00 20.21 H new ATOM 0 HD3 PRO A 45 13.723 -19.557 2.745 1.00 20.21 H new ATOM 654 N PRO A 46 8.620 -17.529 1.845 1.00 31.24 N ATOM 655 CA PRO A 46 7.193 -17.889 1.914 1.00 13.14 C ATOM 656 C PRO A 46 6.847 -19.058 0.972 1.00 64.11 C ATOM 657 O PRO A 46 7.152 -19.005 -0.222 1.00 71.43 O ATOM 658 CB PRO A 46 6.479 -16.599 1.475 1.00 31.01 C ATOM 659 CG PRO A 46 7.481 -15.868 0.643 1.00 21.44 C ATOM 660 CD PRO A 46 8.829 -16.198 1.230 1.00 1.25 C ATOM 0 HA PRO A 46 6.899 -18.230 2.907 1.00 13.14 H new ATOM 0 HB2 PRO A 46 5.578 -16.821 0.903 1.00 31.01 H new ATOM 0 HB3 PRO A 46 6.172 -16.005 2.336 1.00 31.01 H new ATOM 0 HG2 PRO A 46 7.423 -16.179 -0.400 1.00 21.44 H new ATOM 0 HG3 PRO A 46 7.298 -14.794 0.666 1.00 21.44 H new ATOM 0 HD2 PRO A 46 9.604 -16.227 0.464 1.00 1.25 H new ATOM 0 HD3 PRO A 46 9.137 -15.458 1.969 1.00 1.25 H new ATOM 668 N PRO A 47 6.207 -20.134 1.495 1.00 2.31 N ATOM 669 CA PRO A 47 5.840 -21.317 0.688 1.00 73.15 C ATOM 670 C PRO A 47 5.108 -20.932 -0.606 1.00 21.43 C ATOM 671 O PRO A 47 5.442 -21.406 -1.693 1.00 1.40 O ATOM 672 CB PRO A 47 4.920 -22.130 1.627 1.00 21.31 C ATOM 673 CG PRO A 47 4.616 -21.223 2.779 1.00 50.31 C ATOM 674 CD PRO A 47 5.788 -20.289 2.896 1.00 21.24 C ATOM 0 HA PRO A 47 6.716 -21.875 0.357 1.00 73.15 H new ATOM 0 HB2 PRO A 47 4.007 -22.433 1.115 1.00 21.31 H new ATOM 0 HB3 PRO A 47 5.413 -23.042 1.965 1.00 21.31 H new ATOM 0 HG2 PRO A 47 3.693 -20.670 2.606 1.00 50.31 H new ATOM 0 HG3 PRO A 47 4.479 -21.793 3.698 1.00 50.31 H new ATOM 0 HD2 PRO A 47 5.505 -19.336 3.344 1.00 21.24 H new ATOM 0 HD3 PRO A 47 6.582 -20.708 3.514 1.00 21.24 H new ATOM 682 N VAL A 48 4.104 -20.071 -0.473 1.00 53.11 N ATOM 683 CA VAL A 48 3.428 -19.473 -1.626 1.00 25.44 C ATOM 684 C VAL A 48 3.511 -17.936 -1.556 1.00 45.22 C ATOM 685 O VAL A 48 2.766 -17.290 -0.815 1.00 44.30 O ATOM 686 CB VAL A 48 1.946 -19.932 -1.726 1.00 54.14 C ATOM 687 CG1 VAL A 48 1.861 -21.392 -2.175 1.00 65.21 C ATOM 688 CG2 VAL A 48 1.216 -19.743 -0.393 1.00 32.50 C ATOM 0 H VAL A 48 3.736 -19.768 0.429 1.00 53.11 H new ATOM 0 HA VAL A 48 3.940 -19.817 -2.525 1.00 25.44 H new ATOM 0 HB VAL A 48 1.455 -19.308 -2.473 1.00 54.14 H new ATOM 0 HG11 VAL A 48 0.815 -21.693 -2.238 1.00 65.21 H new ATOM 0 HG12 VAL A 48 2.330 -21.500 -3.153 1.00 65.21 H new ATOM 0 HG13 VAL A 48 2.378 -22.025 -1.454 1.00 65.21 H new ATOM 0 HG21 VAL A 48 0.182 -20.073 -0.494 1.00 32.50 H new ATOM 0 HG22 VAL A 48 1.711 -20.332 0.379 1.00 32.50 H new ATOM 0 HG23 VAL A 48 1.235 -18.690 -0.114 1.00 32.50 H new ATOM 698 N PRO A 49 4.451 -17.323 -2.304 1.00 74.34 N ATOM 699 CA PRO A 49 4.640 -15.864 -2.301 1.00 60.14 C ATOM 700 C PRO A 49 3.461 -15.116 -2.948 1.00 54.53 C ATOM 701 O PRO A 49 3.167 -15.316 -4.130 1.00 24.43 O ATOM 702 CB PRO A 49 5.935 -15.658 -3.120 1.00 51.22 C ATOM 703 CG PRO A 49 6.557 -17.014 -3.230 1.00 74.03 C ATOM 704 CD PRO A 49 5.415 -17.992 -3.192 1.00 23.32 C ATOM 0 HA PRO A 49 4.701 -15.468 -1.287 1.00 60.14 H new ATOM 0 HB2 PRO A 49 5.715 -15.246 -4.105 1.00 51.22 H new ATOM 0 HB3 PRO A 49 6.606 -14.957 -2.624 1.00 51.22 H new ATOM 0 HG2 PRO A 49 7.124 -17.110 -4.156 1.00 74.03 H new ATOM 0 HG3 PRO A 49 7.253 -17.193 -2.410 1.00 74.03 H new ATOM 0 HD2 PRO A 49 4.998 -18.168 -4.184 1.00 23.32 H new ATOM 0 HD3 PRO A 49 5.724 -18.961 -2.799 1.00 23.32 H new ATOM 712 N PRO A 50 2.765 -14.242 -2.189 1.00 33.20 N ATOM 713 CA PRO A 50 1.670 -13.421 -2.740 1.00 41.31 C ATOM 714 C PRO A 50 2.176 -12.450 -3.820 1.00 60.11 C ATOM 715 O PRO A 50 1.454 -12.099 -4.759 1.00 34.51 O ATOM 716 CB PRO A 50 1.143 -12.651 -1.513 1.00 75.20 C ATOM 717 CG PRO A 50 2.270 -12.674 -0.532 1.00 41.22 C ATOM 718 CD PRO A 50 2.980 -13.984 -0.751 1.00 53.25 C ATOM 0 HA PRO A 50 0.905 -14.023 -3.230 1.00 41.31 H new ATOM 0 HB2 PRO A 50 0.869 -11.629 -1.776 1.00 75.20 H new ATOM 0 HB3 PRO A 50 0.252 -13.125 -1.102 1.00 75.20 H new ATOM 0 HG2 PRO A 50 2.944 -11.833 -0.692 1.00 41.22 H new ATOM 0 HG3 PRO A 50 1.900 -12.596 0.490 1.00 41.22 H new ATOM 0 HD2 PRO A 50 4.040 -13.914 -0.508 1.00 53.25 H new ATOM 0 HD3 PRO A 50 2.562 -14.778 -0.132 1.00 53.25 H new ATOM 726 N ALA A 51 3.432 -12.038 -3.669 1.00 10.10 N ATOM 727 CA ALA A 51 4.114 -11.156 -4.618 1.00 10.04 C ATOM 728 C ALA A 51 5.594 -11.032 -4.239 1.00 42.24 C ATOM 729 O ALA A 51 5.998 -11.482 -3.169 1.00 31.31 O ATOM 730 CB ALA A 51 3.453 -9.781 -4.637 1.00 23.41 C ATOM 0 H ALA A 51 4.013 -12.309 -2.876 1.00 10.10 H new ATOM 0 HA ALA A 51 4.039 -11.586 -5.617 1.00 10.04 H new ATOM 0 HB1 ALA A 51 3.972 -9.138 -5.347 1.00 23.41 H new ATOM 0 HB2 ALA A 51 2.409 -9.883 -4.935 1.00 23.41 H new ATOM 0 HB3 ALA A 51 3.505 -9.339 -3.642 1.00 23.41 H new ATOM 736 N GLN A 52 6.403 -10.426 -5.107 1.00 12.51 N ATOM 737 CA GLN A 52 7.815 -10.170 -4.777 1.00 72.45 C ATOM 738 C GLN A 52 7.975 -8.898 -3.927 1.00 62.11 C ATOM 739 O GLN A 52 9.083 -8.393 -3.731 1.00 43.33 O ATOM 740 CB GLN A 52 8.673 -10.096 -6.047 1.00 5.15 C ATOM 741 CG GLN A 52 8.923 -11.460 -6.684 1.00 43.21 C ATOM 742 CD GLN A 52 9.960 -11.413 -7.792 1.00 24.00 C ATOM 743 OE1 GLN A 52 9.639 -11.241 -8.963 1.00 41.24 O ATOM 744 NE2 GLN A 52 11.219 -11.550 -7.427 1.00 54.24 N ATOM 0 H GLN A 52 6.116 -10.105 -6.032 1.00 12.51 H new ATOM 0 HA GLN A 52 8.169 -11.010 -4.179 1.00 72.45 H new ATOM 0 HB2 GLN A 52 8.181 -9.448 -6.773 1.00 5.15 H new ATOM 0 HB3 GLN A 52 9.630 -9.634 -5.805 1.00 5.15 H new ATOM 0 HG2 GLN A 52 9.251 -12.160 -5.915 1.00 43.21 H new ATOM 0 HG3 GLN A 52 7.986 -11.845 -7.086 1.00 43.21 H new ATOM 0 HE21 GLN A 52 11.453 -11.692 -6.444 1.00 54.24 H new ATOM 0 HE22 GLN A 52 11.960 -11.514 -8.127 1.00 54.24 H new ATOM 753 N HIS A 53 6.851 -8.395 -3.424 1.00 55.22 N ATOM 754 CA HIS A 53 6.831 -7.293 -2.460 1.00 34.44 C ATOM 755 C HIS A 53 6.527 -7.833 -1.047 1.00 61.41 C ATOM 756 O HIS A 53 5.935 -8.897 -0.904 1.00 61.30 O ATOM 757 CB HIS A 53 5.784 -6.246 -2.875 1.00 63.52 C ATOM 758 CG HIS A 53 6.176 -5.429 -4.075 1.00 25.15 C ATOM 759 ND1 HIS A 53 6.145 -5.914 -5.362 1.00 43.33 N ATOM 760 CD2 HIS A 53 6.594 -4.143 -4.176 1.00 72.22 C ATOM 761 CE1 HIS A 53 6.521 -4.968 -6.198 1.00 61.21 C ATOM 762 NE2 HIS A 53 6.797 -3.880 -5.508 1.00 1.23 N ATOM 0 H HIS A 53 5.924 -8.740 -3.673 1.00 55.22 H new ATOM 0 HA HIS A 53 7.811 -6.815 -2.446 1.00 34.44 H new ATOM 0 HB2 HIS A 53 4.842 -6.753 -3.086 1.00 63.52 H new ATOM 0 HB3 HIS A 53 5.604 -5.575 -2.035 1.00 63.52 H new ATOM 0 HD2 HIS A 53 6.740 -3.452 -3.359 1.00 72.22 H new ATOM 0 HE1 HIS A 53 6.591 -5.068 -7.271 1.00 61.21 H new ATOM 0 HE2 HIS A 53 7.109 -2.991 -5.898 1.00 1.23 H new ATOM 771 N PRO A 54 6.907 -7.095 0.017 1.00 25.40 N ATOM 772 CA PRO A 54 6.747 -7.564 1.411 1.00 53.51 C ATOM 773 C PRO A 54 5.279 -7.751 1.828 1.00 12.32 C ATOM 774 O PRO A 54 4.971 -8.572 2.695 1.00 44.44 O ATOM 775 CB PRO A 54 7.412 -6.452 2.241 1.00 12.44 C ATOM 776 CG PRO A 54 7.381 -5.244 1.365 1.00 35.21 C ATOM 777 CD PRO A 54 7.518 -5.755 -0.043 1.00 24.24 C ATOM 0 HA PRO A 54 7.192 -8.549 1.552 1.00 53.51 H new ATOM 0 HB2 PRO A 54 6.872 -6.278 3.172 1.00 12.44 H new ATOM 0 HB3 PRO A 54 8.434 -6.718 2.510 1.00 12.44 H new ATOM 0 HG2 PRO A 54 6.449 -4.693 1.492 1.00 35.21 H new ATOM 0 HG3 PRO A 54 8.192 -4.560 1.613 1.00 35.21 H new ATOM 0 HD2 PRO A 54 7.003 -5.111 -0.756 1.00 24.24 H new ATOM 0 HD3 PRO A 54 8.562 -5.803 -0.353 1.00 24.24 H new ATOM 785 N ASN A 55 4.384 -6.983 1.200 1.00 22.44 N ATOM 786 CA ASN A 55 2.958 -6.965 1.565 1.00 64.02 C ATOM 787 C ASN A 55 2.747 -6.702 3.072 1.00 2.33 C ATOM 788 O ASN A 55 2.211 -7.541 3.793 1.00 41.13 O ATOM 789 CB ASN A 55 2.262 -8.264 1.130 1.00 21.33 C ATOM 790 CG ASN A 55 2.062 -8.330 -0.374 1.00 20.33 C ATOM 791 OD1 ASN A 55 2.935 -8.762 -1.116 1.00 52.34 O ATOM 792 ND2 ASN A 55 0.904 -7.902 -0.837 1.00 75.40 N ATOM 0 H ASN A 55 4.622 -6.359 0.429 1.00 22.44 H new ATOM 0 HA ASN A 55 2.500 -6.135 1.028 1.00 64.02 H new ATOM 0 HB2 ASN A 55 2.856 -9.119 1.454 1.00 21.33 H new ATOM 0 HB3 ASN A 55 1.295 -8.341 1.627 1.00 21.33 H new ATOM 0 HD21 ASN A 55 0.715 -7.925 -1.839 1.00 75.40 H new ATOM 0 HD22 ASN A 55 0.197 -7.548 -0.193 1.00 75.40 H new ATOM 799 N PRO A 56 3.182 -5.518 3.562 1.00 61.34 N ATOM 800 CA PRO A 56 2.973 -5.097 4.963 1.00 72.01 C ATOM 801 C PRO A 56 1.486 -4.890 5.294 1.00 74.34 C ATOM 802 O PRO A 56 1.096 -4.784 6.458 1.00 71.14 O ATOM 803 CB PRO A 56 3.746 -3.774 5.062 1.00 10.43 C ATOM 804 CG PRO A 56 3.819 -3.269 3.662 1.00 14.24 C ATOM 805 CD PRO A 56 3.910 -4.491 2.789 1.00 12.50 C ATOM 0 HA PRO A 56 3.315 -5.851 5.672 1.00 72.01 H new ATOM 0 HB2 PRO A 56 3.234 -3.065 5.712 1.00 10.43 H new ATOM 0 HB3 PRO A 56 4.741 -3.928 5.479 1.00 10.43 H new ATOM 0 HG2 PRO A 56 2.939 -2.676 3.414 1.00 14.24 H new ATOM 0 HG3 PRO A 56 4.687 -2.624 3.524 1.00 14.24 H new ATOM 0 HD2 PRO A 56 3.453 -4.323 1.814 1.00 12.50 H new ATOM 0 HD3 PRO A 56 4.945 -4.781 2.610 1.00 12.50 H new ATOM 813 N CYS A 57 0.669 -4.805 4.248 1.00 43.34 N ATOM 814 CA CYS A 57 -0.771 -4.571 4.387 1.00 51.31 C ATOM 815 C CYS A 57 -1.512 -5.905 4.588 1.00 73.13 C ATOM 816 O CYS A 57 -1.026 -6.952 4.157 1.00 74.01 O ATOM 817 CB CYS A 57 -1.301 -3.871 3.124 1.00 30.02 C ATOM 818 SG CYS A 57 -0.161 -2.620 2.435 1.00 1.13 S ATOM 0 H CYS A 57 0.982 -4.896 3.281 1.00 43.34 H new ATOM 0 HA CYS A 57 -0.945 -3.938 5.257 1.00 51.31 H new ATOM 0 HB2 CYS A 57 -1.503 -4.623 2.361 1.00 30.02 H new ATOM 0 HB3 CYS A 57 -2.252 -3.392 3.358 1.00 30.02 H new ATOM 823 N PRO A 58 -2.690 -5.889 5.254 1.00 0.01 N ATOM 824 CA PRO A 58 -3.479 -7.110 5.526 1.00 43.52 C ATOM 825 C PRO A 58 -3.735 -7.961 4.266 1.00 14.21 C ATOM 826 O PRO A 58 -3.808 -7.427 3.153 1.00 31.31 O ATOM 827 CB PRO A 58 -4.809 -6.569 6.094 1.00 42.23 C ATOM 828 CG PRO A 58 -4.799 -5.101 5.813 1.00 62.45 C ATOM 829 CD PRO A 58 -3.352 -4.695 5.804 1.00 63.42 C ATOM 0 HA PRO A 58 -2.950 -7.779 6.205 1.00 43.52 H new ATOM 0 HB2 PRO A 58 -5.663 -7.053 5.620 1.00 42.23 H new ATOM 0 HB3 PRO A 58 -4.886 -6.763 7.164 1.00 42.23 H new ATOM 0 HG2 PRO A 58 -5.272 -4.883 4.856 1.00 62.45 H new ATOM 0 HG3 PRO A 58 -5.354 -4.553 6.575 1.00 62.45 H new ATOM 0 HD2 PRO A 58 -3.181 -3.815 5.184 1.00 63.42 H new ATOM 0 HD3 PRO A 58 -2.991 -4.456 6.804 1.00 63.42 H new ATOM 837 N PRO A 59 -3.874 -9.300 4.425 1.00 11.30 N ATOM 838 CA PRO A 59 -4.117 -10.221 3.301 1.00 3.04 C ATOM 839 C PRO A 59 -5.276 -9.756 2.404 1.00 3.42 C ATOM 840 O PRO A 59 -6.363 -9.441 2.889 1.00 23.45 O ATOM 841 CB PRO A 59 -4.454 -11.566 3.985 1.00 50.44 C ATOM 842 CG PRO A 59 -4.640 -11.246 5.436 1.00 22.14 C ATOM 843 CD PRO A 59 -3.807 -10.024 5.703 1.00 42.43 C ATOM 0 HA PRO A 59 -3.255 -10.283 2.637 1.00 3.04 H new ATOM 0 HB2 PRO A 59 -5.357 -12.005 3.562 1.00 50.44 H new ATOM 0 HB3 PRO A 59 -3.651 -12.290 3.843 1.00 50.44 H new ATOM 0 HG2 PRO A 59 -5.690 -11.059 5.663 1.00 22.14 H new ATOM 0 HG3 PRO A 59 -4.322 -12.079 6.063 1.00 22.14 H new ATOM 0 HD2 PRO A 59 -4.209 -9.432 6.525 1.00 42.43 H new ATOM 0 HD3 PRO A 59 -2.782 -10.283 5.968 1.00 42.43 H new ATOM 851 N GLY A 60 -5.040 -9.715 1.097 1.00 21.22 N ATOM 852 CA GLY A 60 -6.036 -9.181 0.176 1.00 41.45 C ATOM 853 C GLY A 60 -5.697 -7.771 -0.300 1.00 63.43 C ATOM 854 O GLY A 60 -6.485 -7.142 -0.998 1.00 72.50 O ATOM 0 H GLY A 60 -4.180 -10.040 0.656 1.00 21.22 H new ATOM 0 HA2 GLY A 60 -6.119 -9.842 -0.687 1.00 41.45 H new ATOM 0 HA3 GLY A 60 -7.010 -9.171 0.665 1.00 41.45 H new ATOM 858 N TYR A 61 -4.537 -7.267 0.117 1.00 52.51 N ATOM 859 CA TYR A 61 -4.034 -5.955 -0.324 1.00 63.42 C ATOM 860 C TYR A 61 -2.547 -6.026 -0.711 1.00 11.45 C ATOM 861 O TYR A 61 -1.810 -6.896 -0.241 1.00 22.03 O ATOM 862 CB TYR A 61 -4.229 -4.901 0.778 1.00 34.45 C ATOM 863 CG TYR A 61 -5.679 -4.506 1.016 1.00 23.13 C ATOM 864 CD1 TYR A 61 -6.274 -3.510 0.250 1.00 65.22 C ATOM 865 CD2 TYR A 61 -6.448 -5.125 1.997 1.00 20.41 C ATOM 866 CE1 TYR A 61 -7.588 -3.139 0.455 1.00 11.44 C ATOM 867 CE2 TYR A 61 -7.767 -4.756 2.206 1.00 55.03 C ATOM 868 CZ TYR A 61 -8.331 -3.765 1.432 1.00 33.52 C ATOM 869 OH TYR A 61 -9.641 -3.395 1.635 1.00 50.13 O ATOM 0 H TYR A 61 -3.917 -7.750 0.767 1.00 52.51 H new ATOM 0 HA TYR A 61 -4.608 -5.666 -1.204 1.00 63.42 H new ATOM 0 HB2 TYR A 61 -3.811 -5.284 1.709 1.00 34.45 H new ATOM 0 HB3 TYR A 61 -3.660 -4.009 0.516 1.00 34.45 H new ATOM 0 HD1 TYR A 61 -5.698 -3.018 -0.519 1.00 65.22 H new ATOM 0 HD2 TYR A 61 -6.010 -5.904 2.604 1.00 20.41 H new ATOM 0 HE1 TYR A 61 -8.032 -2.361 -0.148 1.00 11.44 H new ATOM 0 HE2 TYR A 61 -8.351 -5.243 2.973 1.00 55.03 H new ATOM 0 HH TYR A 61 -10.024 -3.933 2.359 1.00 50.13 H new ATOM 879 N GLU A 62 -2.113 -5.100 -1.562 1.00 74.12 N ATOM 880 CA GLU A 62 -0.713 -5.036 -2.003 1.00 1.55 C ATOM 881 C GLU A 62 -0.192 -3.583 -1.973 1.00 62.43 C ATOM 882 O GLU A 62 -0.981 -2.633 -2.005 1.00 70.14 O ATOM 883 CB GLU A 62 -0.566 -5.620 -3.423 1.00 1.33 C ATOM 884 CG GLU A 62 -1.206 -4.768 -4.517 1.00 23.03 C ATOM 885 CD GLU A 62 -1.087 -5.388 -5.903 1.00 23.15 C ATOM 886 OE1 GLU A 62 0.042 -5.467 -6.433 1.00 13.42 O ATOM 887 OE2 GLU A 62 -2.125 -5.780 -6.478 1.00 4.12 O ATOM 0 H GLU A 62 -2.710 -4.378 -1.965 1.00 74.12 H new ATOM 0 HA GLU A 62 -0.116 -5.632 -1.313 1.00 1.55 H new ATOM 0 HB2 GLU A 62 0.494 -5.742 -3.646 1.00 1.33 H new ATOM 0 HB3 GLU A 62 -1.013 -6.614 -3.443 1.00 1.33 H new ATOM 0 HG2 GLU A 62 -2.260 -4.617 -4.282 1.00 23.03 H new ATOM 0 HG3 GLU A 62 -0.737 -3.784 -4.524 1.00 23.03 H new ATOM 894 N PRO A 63 1.142 -3.388 -1.875 1.00 23.53 N ATOM 895 CA PRO A 63 1.752 -2.045 -1.935 1.00 14.51 C ATOM 896 C PRO A 63 1.680 -1.435 -3.346 1.00 12.31 C ATOM 897 O PRO A 63 2.112 -2.057 -4.323 1.00 3.10 O ATOM 898 CB PRO A 63 3.223 -2.289 -1.525 1.00 51.23 C ATOM 899 CG PRO A 63 3.266 -3.687 -0.988 1.00 53.23 C ATOM 900 CD PRO A 63 2.160 -4.432 -1.684 1.00 35.22 C ATOM 0 HA PRO A 63 1.233 -1.336 -1.290 1.00 14.51 H new ATOM 0 HB2 PRO A 63 3.891 -2.176 -2.379 1.00 51.23 H new ATOM 0 HB3 PRO A 63 3.544 -1.570 -0.772 1.00 51.23 H new ATOM 0 HG2 PRO A 63 4.233 -4.151 -1.184 1.00 53.23 H new ATOM 0 HG3 PRO A 63 3.122 -3.695 0.092 1.00 53.23 H new ATOM 0 HD2 PRO A 63 2.490 -4.855 -2.633 1.00 35.22 H new ATOM 0 HD3 PRO A 63 1.785 -5.258 -1.080 1.00 35.22 H new ATOM 908 N ASP A 64 1.137 -0.223 -3.453 1.00 21.23 N ATOM 909 CA ASP A 64 1.025 0.452 -4.751 1.00 15.12 C ATOM 910 C ASP A 64 2.302 1.226 -5.097 1.00 4.21 C ATOM 911 O ASP A 64 2.578 2.284 -4.523 1.00 23.13 O ATOM 912 CB ASP A 64 -0.176 1.402 -4.766 1.00 14.42 C ATOM 913 CG ASP A 64 -0.280 2.196 -6.064 1.00 35.10 C ATOM 914 OD1 ASP A 64 -0.415 1.577 -7.141 1.00 4.32 O ATOM 915 OD2 ASP A 64 -0.247 3.447 -6.015 1.00 44.23 O ATOM 0 H ASP A 64 0.770 0.310 -2.665 1.00 21.23 H new ATOM 0 HA ASP A 64 0.880 -0.321 -5.505 1.00 15.12 H new ATOM 0 HB2 ASP A 64 -1.091 0.827 -4.622 1.00 14.42 H new ATOM 0 HB3 ASP A 64 -0.098 2.093 -3.927 1.00 14.42 H new ATOM 920 N ASP A 65 3.081 0.695 -6.033 1.00 74.54 N ATOM 921 CA ASP A 65 4.281 1.385 -6.490 1.00 51.45 C ATOM 922 C ASP A 65 3.928 2.431 -7.563 1.00 53.40 C ATOM 923 O ASP A 65 3.576 2.087 -8.696 1.00 51.12 O ATOM 924 CB ASP A 65 5.272 0.368 -7.064 1.00 41.23 C ATOM 925 CG ASP A 65 5.603 -0.746 -6.085 1.00 11.42 C ATOM 926 OD1 ASP A 65 6.312 -0.482 -5.094 1.00 21.34 O ATOM 927 OD2 ASP A 65 5.157 -1.892 -6.308 1.00 12.31 O ATOM 0 H ASP A 65 2.906 -0.202 -6.486 1.00 74.54 H new ATOM 0 HA ASP A 65 4.735 1.897 -5.642 1.00 51.45 H new ATOM 0 HB2 ASP A 65 4.856 -0.065 -7.974 1.00 41.23 H new ATOM 0 HB3 ASP A 65 6.191 0.882 -7.347 1.00 41.23 H new ATOM 932 N GLN A 66 3.997 3.708 -7.198 1.00 74.34 N ATOM 933 CA GLN A 66 3.821 4.803 -8.159 1.00 72.03 C ATOM 934 C GLN A 66 5.093 5.658 -8.256 1.00 24.20 C ATOM 935 O GLN A 66 5.373 6.479 -7.381 1.00 43.22 O ATOM 936 CB GLN A 66 2.591 5.661 -7.800 1.00 22.03 C ATOM 937 CG GLN A 66 2.564 6.167 -6.362 1.00 45.34 C ATOM 938 CD GLN A 66 1.303 6.956 -6.053 1.00 1.20 C ATOM 939 OE1 GLN A 66 1.256 8.173 -6.206 1.00 13.44 O ATOM 940 NE2 GLN A 66 0.261 6.269 -5.632 1.00 74.13 N ATOM 0 H GLN A 66 4.174 4.015 -6.242 1.00 74.34 H new ATOM 0 HA GLN A 66 3.642 4.366 -9.141 1.00 72.03 H new ATOM 0 HB2 GLN A 66 2.554 6.518 -8.473 1.00 22.03 H new ATOM 0 HB3 GLN A 66 1.690 5.074 -7.981 1.00 22.03 H new ATOM 0 HG2 GLN A 66 2.637 5.320 -5.680 1.00 45.34 H new ATOM 0 HG3 GLN A 66 3.436 6.796 -6.184 1.00 45.34 H new ATOM 0 HE21 GLN A 66 0.330 5.258 -5.514 1.00 74.13 H new ATOM 0 HE22 GLN A 66 -0.615 6.748 -5.424 1.00 74.13 H new ATOM 949 N ASP A 67 5.871 5.449 -9.316 1.00 23.33 N ATOM 950 CA ASP A 67 7.097 6.228 -9.541 1.00 5.12 C ATOM 951 C ASP A 67 6.775 7.703 -9.833 1.00 23.24 C ATOM 952 O ASP A 67 7.636 8.575 -9.708 1.00 51.15 O ATOM 953 CB ASP A 67 7.896 5.631 -10.704 1.00 14.23 C ATOM 954 CG ASP A 67 8.207 4.159 -10.499 1.00 15.22 C ATOM 955 OD1 ASP A 67 9.098 3.838 -9.686 1.00 3.44 O ATOM 956 OD2 ASP A 67 7.568 3.315 -11.158 1.00 21.13 O ATOM 0 H ASP A 67 5.679 4.750 -10.033 1.00 23.33 H new ATOM 0 HA ASP A 67 7.694 6.183 -8.630 1.00 5.12 H new ATOM 0 HB2 ASP A 67 7.333 5.755 -11.629 1.00 14.23 H new ATOM 0 HB3 ASP A 67 8.828 6.183 -10.822 1.00 14.23 H new ATOM 961 N SER A 68 5.528 7.969 -10.221 1.00 33.11 N ATOM 962 CA SER A 68 5.080 9.323 -10.571 1.00 1.04 C ATOM 963 C SER A 68 5.165 10.298 -9.391 1.00 74.33 C ATOM 964 O SER A 68 5.368 11.498 -9.590 1.00 32.51 O ATOM 965 CB SER A 68 3.634 9.287 -11.083 1.00 61.23 C ATOM 966 OG SER A 68 3.503 8.405 -12.184 1.00 64.01 O ATOM 0 H SER A 68 4.801 7.258 -10.302 1.00 33.11 H new ATOM 0 HA SER A 68 5.753 9.681 -11.351 1.00 1.04 H new ATOM 0 HB2 SER A 68 2.969 8.971 -10.279 1.00 61.23 H new ATOM 0 HB3 SER A 68 3.325 10.290 -11.378 1.00 61.23 H new ATOM 0 HG SER A 68 3.545 8.916 -13.019 1.00 64.01 H new ATOM 972 N CYS A 69 5.012 9.797 -8.162 1.00 51.24 N ATOM 973 CA CYS A 69 4.957 10.678 -6.985 1.00 50.33 C ATOM 974 C CYS A 69 5.825 10.161 -5.831 1.00 72.45 C ATOM 975 O CYS A 69 6.055 8.958 -5.702 1.00 30.42 O ATOM 976 CB CYS A 69 3.509 10.849 -6.513 1.00 42.22 C ATOM 977 SG CYS A 69 3.227 12.376 -5.560 1.00 52.43 S ATOM 0 H CYS A 69 4.925 8.802 -7.954 1.00 51.24 H new ATOM 0 HA CYS A 69 5.357 11.645 -7.290 1.00 50.33 H new ATOM 0 HB2 CYS A 69 2.850 10.846 -7.381 1.00 42.22 H new ATOM 0 HB3 CYS A 69 3.232 9.992 -5.900 1.00 42.22 H new ATOM 982 N VAL A 70 6.301 11.085 -4.993 1.00 0.21 N ATOM 983 CA VAL A 70 7.173 10.747 -3.859 1.00 41.34 C ATOM 984 C VAL A 70 6.717 11.446 -2.564 1.00 74.35 C ATOM 985 O VAL A 70 5.795 12.264 -2.576 1.00 34.42 O ATOM 986 CB VAL A 70 8.648 11.132 -4.154 1.00 11.11 C ATOM 987 CG1 VAL A 70 9.169 10.389 -5.385 1.00 64.41 C ATOM 988 CG2 VAL A 70 8.790 12.648 -4.327 1.00 42.20 C ATOM 0 H VAL A 70 6.097 12.081 -5.077 1.00 0.21 H new ATOM 0 HA VAL A 70 7.103 9.668 -3.719 1.00 41.34 H new ATOM 0 HB VAL A 70 9.255 10.832 -3.299 1.00 11.11 H new ATOM 0 HG11 VAL A 70 10.204 10.675 -5.572 1.00 64.41 H new ATOM 0 HG12 VAL A 70 9.115 9.314 -5.211 1.00 64.41 H new ATOM 0 HG13 VAL A 70 8.559 10.647 -6.251 1.00 64.41 H new ATOM 0 HG21 VAL A 70 9.832 12.895 -4.533 1.00 42.20 H new ATOM 0 HG22 VAL A 70 8.168 12.979 -5.158 1.00 42.20 H new ATOM 0 HG23 VAL A 70 8.472 13.150 -3.413 1.00 42.20 H new ATOM 998 N ASP A 71 7.369 11.114 -1.448 1.00 1.54 N ATOM 999 CA ASP A 71 7.049 11.714 -0.142 1.00 60.23 C ATOM 1000 C ASP A 71 8.327 12.024 0.674 1.00 21.41 C ATOM 1001 O ASP A 71 9.177 11.119 0.839 1.00 36.74 O ATOM 1002 CB ASP A 71 6.097 10.790 0.643 1.00 12.51 C ATOM 1003 CG ASP A 71 6.652 9.386 0.860 1.00 34.51 C ATOM 1004 OD1 ASP A 71 6.781 8.629 -0.132 1.00 74.42 O ATOM 1005 OD2 ASP A 71 6.950 9.029 2.021 1.00 33.23 O ATOM 1006 OXT ASP A 71 8.481 13.178 1.149 1.00 36.74 O ATOM 0 H ASP A 71 8.126 10.431 -1.418 1.00 1.54 H new ATOM 0 HA ASP A 71 6.547 12.665 -0.318 1.00 60.23 H new ATOM 0 HB2 ASP A 71 5.883 11.241 1.612 1.00 12.51 H new ATOM 0 HB3 ASP A 71 5.150 10.719 0.108 1.00 12.51 H new TER 1011 ASP A 71