USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 470 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 GLY N :NH3+ -179:sc= 0 (180deg=-0.00149) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.77 K(o=-1.8,f=-15!) USER MOD Single : A 18 THR OG1 : rot 5:sc= 0.118 USER MOD Single : A 20 LYS NZ :NH3+ -148:sc= 1.01 (180deg=0.0147) USER MOD Single : A 26 GLN : amide:sc= -5.77! C(o=-5.8!,f=-8.3!) USER MOD Single : A 35 GLN : amide:sc= -2.57! C(o=-2.6!,f=-10!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 102:sc= 0.485 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.38 X(o=-0.38,f=-0.047) USER MOD Single : A 58 THR OG1 : rot -160:sc= -1.17 USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 61 SER OG : rot -93:sc= 0.00149 USER MOD Single : A 67 ASN : amide:sc= -8.86! C(o=-8.9!,f=-15!) USER MOD Single : A 70 ASN : amide:sc= -1.07 K(o=-1.1,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.554 -12.233 -0.250 1.00 0.00 N ATOM 2 CA GLY A 1 -13.747 -12.000 1.210 1.00 0.00 C ATOM 3 C GLY A 1 -13.723 -10.498 1.496 1.00 0.00 C ATOM 4 O GLY A 1 -14.563 -9.978 2.203 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.587 -13.254 -0.446 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.309 -11.754 -0.781 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.631 -11.854 -0.543 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.696 -12.427 1.535 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.961 -12.501 1.776 1.00 0.00 H new ATOM 8 N LYS A 2 -12.767 -9.795 0.953 1.00 0.00 N ATOM 9 CA LYS A 2 -12.691 -8.326 1.195 1.00 0.00 C ATOM 10 C LYS A 2 -13.714 -7.610 0.310 1.00 0.00 C ATOM 11 O LYS A 2 -13.761 -7.811 -0.887 1.00 0.00 O ATOM 12 CB LYS A 2 -11.285 -7.825 0.856 1.00 0.00 C ATOM 13 CG LYS A 2 -10.404 -7.890 2.105 1.00 0.00 C ATOM 14 CD LYS A 2 -9.234 -6.914 1.958 1.00 0.00 C ATOM 15 CE LYS A 2 -7.942 -7.595 2.409 1.00 0.00 C ATOM 16 NZ LYS A 2 -7.399 -8.421 1.293 1.00 0.00 N ATOM 0 H LYS A 2 -12.035 -10.174 0.352 1.00 0.00 H new ATOM 0 HA LYS A 2 -12.908 -8.119 2.243 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.853 -8.433 0.061 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.332 -6.801 0.484 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.990 -7.641 2.989 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.030 -8.904 2.246 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.144 -6.591 0.921 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.415 -6.021 2.556 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.210 -6.846 2.711 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.134 -8.222 3.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.520 -8.884 1.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.097 -9.144 1.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.201 -7.811 0.474 1.00 0.00 H new ATOM 30 N GLU A 3 -14.534 -6.774 0.889 1.00 0.00 N ATOM 31 CA GLU A 3 -15.553 -6.046 0.078 1.00 0.00 C ATOM 32 C GLU A 3 -15.197 -4.560 0.027 1.00 0.00 C ATOM 33 O GLU A 3 -15.982 -3.740 -0.408 1.00 0.00 O ATOM 34 CB GLU A 3 -16.933 -6.220 0.716 1.00 0.00 C ATOM 35 CG GLU A 3 -17.910 -6.784 -0.318 1.00 0.00 C ATOM 36 CD GLU A 3 -19.315 -6.244 -0.042 1.00 0.00 C ATOM 37 OE1 GLU A 3 -19.484 -5.037 -0.086 1.00 0.00 O ATOM 38 OE2 GLU A 3 -20.199 -7.048 0.207 1.00 0.00 O ATOM 0 H GLU A 3 -14.542 -6.564 1.887 1.00 0.00 H new ATOM 0 HA GLU A 3 -15.568 -6.450 -0.934 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -16.867 -6.891 1.572 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -17.296 -5.262 1.089 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -17.593 -6.506 -1.323 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -17.913 -7.873 -0.275 1.00 0.00 H new ATOM 45 N CYS A 4 -14.021 -4.203 0.466 1.00 0.00 N ATOM 46 CA CYS A 4 -13.624 -2.767 0.435 1.00 0.00 C ATOM 47 C CYS A 4 -12.145 -2.652 0.058 1.00 0.00 C ATOM 48 O CYS A 4 -11.284 -3.206 0.713 1.00 0.00 O ATOM 49 CB CYS A 4 -13.847 -2.143 1.814 1.00 0.00 C ATOM 50 SG CYS A 4 -15.514 -1.444 1.904 1.00 0.00 S ATOM 0 H CYS A 4 -13.320 -4.841 0.843 1.00 0.00 H new ATOM 0 HA CYS A 4 -14.230 -2.242 -0.304 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -13.716 -2.897 2.590 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -13.106 -1.365 1.996 1.00 0.00 H new ATOM 55 N ASP A 5 -11.842 -1.932 -0.987 1.00 0.00 N ATOM 56 CA ASP A 5 -10.417 -1.780 -1.399 1.00 0.00 C ATOM 57 C ASP A 5 -9.897 -0.421 -0.930 1.00 0.00 C ATOM 58 O ASP A 5 -8.708 -0.165 -0.930 1.00 0.00 O ATOM 59 CB ASP A 5 -10.309 -1.867 -2.923 1.00 0.00 C ATOM 60 CG ASP A 5 -9.094 -2.715 -3.303 1.00 0.00 C ATOM 61 OD1 ASP A 5 -8.003 -2.378 -2.873 1.00 0.00 O ATOM 62 OD2 ASP A 5 -9.274 -3.687 -4.018 1.00 0.00 O ATOM 0 H ASP A 5 -12.518 -1.443 -1.573 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.823 -2.576 -0.949 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.216 -2.307 -3.338 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.216 -0.868 -3.349 1.00 0.00 H new ATOM 67 N CYS A 6 -10.779 0.454 -0.532 1.00 0.00 N ATOM 68 CA CYS A 6 -10.338 1.798 -0.064 1.00 0.00 C ATOM 69 C CYS A 6 -11.027 2.126 1.263 1.00 0.00 C ATOM 70 O CYS A 6 -11.975 1.479 1.657 1.00 0.00 O ATOM 71 CB CYS A 6 -10.718 2.849 -1.109 1.00 0.00 C ATOM 72 SG CYS A 6 -12.520 2.910 -1.274 1.00 0.00 S ATOM 0 H CYS A 6 -11.786 0.296 -0.511 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.257 1.799 0.078 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -10.336 3.826 -0.814 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -10.262 2.605 -2.069 1.00 0.00 H new ATOM 77 N SER A 7 -10.554 3.127 1.954 1.00 0.00 N ATOM 78 CA SER A 7 -11.179 3.495 3.255 1.00 0.00 C ATOM 79 C SER A 7 -12.055 4.736 3.069 1.00 0.00 C ATOM 80 O SER A 7 -12.957 4.991 3.843 1.00 0.00 O ATOM 81 CB SER A 7 -10.083 3.792 4.279 1.00 0.00 C ATOM 82 OG SER A 7 -9.557 2.566 4.770 1.00 0.00 O ATOM 0 H SER A 7 -9.762 3.705 1.674 1.00 0.00 H new ATOM 0 HA SER A 7 -11.794 2.668 3.610 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.291 4.384 3.820 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.487 4.383 5.101 1.00 0.00 H new ATOM 0 HG SER A 7 -8.853 2.751 5.426 1.00 0.00 H new ATOM 88 N SER A 8 -11.799 5.509 2.051 1.00 0.00 N ATOM 89 CA SER A 8 -12.622 6.730 1.820 1.00 0.00 C ATOM 90 C SER A 8 -13.553 6.496 0.624 1.00 0.00 C ATOM 91 O SER A 8 -13.159 5.894 -0.354 1.00 0.00 O ATOM 92 CB SER A 8 -11.703 7.915 1.523 1.00 0.00 C ATOM 93 OG SER A 8 -11.076 8.338 2.727 1.00 0.00 O ATOM 0 H SER A 8 -11.057 5.349 1.370 1.00 0.00 H new ATOM 0 HA SER A 8 -13.215 6.943 2.709 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.950 7.630 0.788 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.276 8.735 1.091 1.00 0.00 H new ATOM 0 HG SER A 8 -10.485 9.097 2.539 1.00 0.00 H new ATOM 99 N PRO A 9 -14.765 6.979 0.739 1.00 0.00 N ATOM 100 CA PRO A 9 -15.778 6.839 -0.321 1.00 0.00 C ATOM 101 C PRO A 9 -15.538 7.871 -1.425 1.00 0.00 C ATOM 102 O PRO A 9 -15.752 7.609 -2.592 1.00 0.00 O ATOM 103 CB PRO A 9 -17.097 7.115 0.403 1.00 0.00 C ATOM 104 CG PRO A 9 -16.738 7.943 1.660 1.00 0.00 C ATOM 105 CD PRO A 9 -15.240 7.709 1.933 1.00 0.00 C ATOM 0 HA PRO A 9 -15.760 5.863 -0.806 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -17.786 7.663 -0.240 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -17.591 6.184 0.679 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -16.941 9.001 1.497 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -17.340 7.631 2.513 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -14.707 8.651 2.063 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -15.087 7.128 2.842 1.00 0.00 H new ATOM 113 N GLU A 10 -15.094 9.044 -1.065 1.00 0.00 N ATOM 114 CA GLU A 10 -14.838 10.091 -2.093 1.00 0.00 C ATOM 115 C GLU A 10 -13.726 9.615 -3.028 1.00 0.00 C ATOM 116 O GLU A 10 -13.504 10.174 -4.082 1.00 0.00 O ATOM 117 CB GLU A 10 -14.410 11.390 -1.407 1.00 0.00 C ATOM 118 CG GLU A 10 -15.377 11.706 -0.264 1.00 0.00 C ATOM 119 CD GLU A 10 -16.252 12.902 -0.650 1.00 0.00 C ATOM 120 OE1 GLU A 10 -16.303 13.218 -1.827 1.00 0.00 O ATOM 121 OE2 GLU A 10 -16.855 13.480 0.239 1.00 0.00 O ATOM 0 H GLU A 10 -14.898 9.322 -0.104 1.00 0.00 H new ATOM 0 HA GLU A 10 -15.747 10.271 -2.667 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.395 11.293 -1.022 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.401 12.208 -2.127 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.002 10.838 -0.052 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -14.820 11.928 0.646 1.00 0.00 H new ATOM 128 N ASN A 11 -13.028 8.579 -2.649 1.00 0.00 N ATOM 129 CA ASN A 11 -11.935 8.058 -3.514 1.00 0.00 C ATOM 130 C ASN A 11 -12.552 7.400 -4.756 1.00 0.00 C ATOM 131 O ASN A 11 -13.322 6.468 -4.634 1.00 0.00 O ATOM 132 CB ASN A 11 -11.128 7.018 -2.733 1.00 0.00 C ATOM 133 CG ASN A 11 -9.926 6.568 -3.564 1.00 0.00 C ATOM 134 OD1 ASN A 11 -9.833 6.875 -4.737 1.00 0.00 O ATOM 135 ND2 ASN A 11 -8.992 5.847 -3.003 1.00 0.00 N ATOM 0 H ASN A 11 -13.169 8.071 -1.776 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.279 8.874 -3.818 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.790 7.441 -1.787 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -11.757 6.161 -2.492 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -8.186 5.542 -3.549 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.069 5.589 -2.019 1.00 0.00 H new ATOM 142 N PRO A 12 -12.206 7.906 -5.914 1.00 0.00 N ATOM 143 CA PRO A 12 -12.725 7.383 -7.190 1.00 0.00 C ATOM 144 C PRO A 12 -12.015 6.077 -7.564 1.00 0.00 C ATOM 145 O PRO A 12 -12.595 5.197 -8.170 1.00 0.00 O ATOM 146 CB PRO A 12 -12.402 8.493 -8.194 1.00 0.00 C ATOM 147 CG PRO A 12 -11.245 9.313 -7.578 1.00 0.00 C ATOM 148 CD PRO A 12 -11.266 9.037 -6.063 1.00 0.00 C ATOM 0 HA PRO A 12 -13.789 7.147 -7.155 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.111 8.073 -9.157 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.274 9.123 -8.371 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.289 9.020 -8.012 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.374 10.376 -7.780 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.274 8.782 -5.691 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.602 9.910 -5.504 1.00 0.00 H new ATOM 156 N CYS A 13 -10.767 5.942 -7.207 1.00 0.00 N ATOM 157 CA CYS A 13 -10.030 4.691 -7.541 1.00 0.00 C ATOM 158 C CYS A 13 -10.852 3.482 -7.093 1.00 0.00 C ATOM 159 O CYS A 13 -10.694 2.388 -7.598 1.00 0.00 O ATOM 160 CB CYS A 13 -8.681 4.686 -6.820 1.00 0.00 C ATOM 161 SG CYS A 13 -7.558 3.548 -7.662 1.00 0.00 S ATOM 0 H CYS A 13 -10.227 6.643 -6.699 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.866 4.641 -8.617 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.258 5.691 -6.809 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.812 4.384 -5.781 1.00 0.00 H new ATOM 166 N CYS A 14 -11.730 3.670 -6.147 1.00 0.00 N ATOM 167 CA CYS A 14 -12.561 2.531 -5.667 1.00 0.00 C ATOM 168 C CYS A 14 -14.040 2.888 -5.789 1.00 0.00 C ATOM 169 O CYS A 14 -14.489 3.909 -5.305 1.00 0.00 O ATOM 170 CB CYS A 14 -12.223 2.231 -4.205 1.00 0.00 C ATOM 171 SG CYS A 14 -12.824 3.577 -3.155 1.00 0.00 S ATOM 0 H CYS A 14 -11.908 4.562 -5.686 1.00 0.00 H new ATOM 0 HA CYS A 14 -12.352 1.650 -6.274 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.679 1.288 -3.902 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -11.146 2.117 -4.086 1.00 0.00 H new ATOM 176 N ASP A 15 -14.798 2.050 -6.432 1.00 0.00 N ATOM 177 CA ASP A 15 -16.249 2.324 -6.594 1.00 0.00 C ATOM 178 C ASP A 15 -16.926 2.305 -5.223 1.00 0.00 C ATOM 179 O ASP A 15 -16.662 1.446 -4.403 1.00 0.00 O ATOM 180 CB ASP A 15 -16.863 1.243 -7.481 1.00 0.00 C ATOM 181 CG ASP A 15 -18.003 1.841 -8.306 1.00 0.00 C ATOM 182 OD1 ASP A 15 -17.743 2.770 -9.053 1.00 0.00 O ATOM 183 OD2 ASP A 15 -19.117 1.361 -8.175 1.00 0.00 O ATOM 0 H ASP A 15 -14.473 1.181 -6.855 1.00 0.00 H new ATOM 0 HA ASP A 15 -16.392 3.302 -7.053 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -16.103 0.826 -8.142 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -17.236 0.424 -6.867 1.00 0.00 H new ATOM 188 N ALA A 16 -17.793 3.247 -4.968 1.00 0.00 N ATOM 189 CA ALA A 16 -18.488 3.290 -3.650 1.00 0.00 C ATOM 190 C ALA A 16 -19.539 2.180 -3.587 1.00 0.00 C ATOM 191 O ALA A 16 -19.700 1.522 -2.577 1.00 0.00 O ATOM 192 CB ALA A 16 -19.170 4.648 -3.476 1.00 0.00 C ATOM 0 H ALA A 16 -18.050 3.990 -5.617 1.00 0.00 H new ATOM 0 HA ALA A 16 -17.759 3.144 -2.853 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -19.678 4.679 -2.512 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -18.421 5.439 -3.517 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -19.897 4.795 -4.274 1.00 0.00 H new ATOM 198 N ALA A 17 -20.256 1.964 -4.656 1.00 0.00 N ATOM 199 CA ALA A 17 -21.295 0.895 -4.651 1.00 0.00 C ATOM 200 C ALA A 17 -20.676 -0.402 -4.127 1.00 0.00 C ATOM 201 O ALA A 17 -21.241 -1.076 -3.288 1.00 0.00 O ATOM 202 CB ALA A 17 -21.812 0.678 -6.075 1.00 0.00 C ATOM 0 H ALA A 17 -20.168 2.480 -5.531 1.00 0.00 H new ATOM 0 HA ALA A 17 -22.125 1.191 -4.009 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -22.572 -0.104 -6.071 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -22.247 1.605 -6.449 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -20.986 0.378 -6.720 1.00 0.00 H new ATOM 208 N THR A 18 -19.516 -0.752 -4.611 1.00 0.00 N ATOM 209 CA THR A 18 -18.858 -2.000 -4.135 1.00 0.00 C ATOM 210 C THR A 18 -17.755 -1.638 -3.138 1.00 0.00 C ATOM 211 O THR A 18 -17.188 -2.492 -2.487 1.00 0.00 O ATOM 212 CB THR A 18 -18.249 -2.749 -5.324 1.00 0.00 C ATOM 213 OG1 THR A 18 -17.371 -3.758 -4.847 1.00 0.00 O ATOM 214 CG2 THR A 18 -17.474 -1.770 -6.204 1.00 0.00 C ATOM 0 H THR A 18 -18.996 -0.228 -5.315 1.00 0.00 H new ATOM 0 HA THR A 18 -19.596 -2.639 -3.650 1.00 0.00 H new ATOM 0 HB THR A 18 -19.045 -3.208 -5.910 1.00 0.00 H new ATOM 0 HG1 THR A 18 -17.418 -3.797 -3.869 1.00 0.00 H new ATOM 0 HG21 THR A 18 -17.041 -2.305 -7.050 1.00 0.00 H new ATOM 0 HG22 THR A 18 -18.150 -0.997 -6.571 1.00 0.00 H new ATOM 0 HG23 THR A 18 -16.677 -1.309 -5.621 1.00 0.00 H new ATOM 222 N CYS A 19 -17.446 -0.373 -3.011 1.00 0.00 N ATOM 223 CA CYS A 19 -16.384 0.041 -2.052 1.00 0.00 C ATOM 224 C CYS A 19 -15.055 -0.601 -2.460 1.00 0.00 C ATOM 225 O CYS A 19 -14.143 -0.723 -1.671 1.00 0.00 O ATOM 226 CB CYS A 19 -16.775 -0.432 -0.648 1.00 0.00 C ATOM 227 SG CYS A 19 -15.507 0.055 0.549 1.00 0.00 S ATOM 0 H CYS A 19 -17.884 0.388 -3.530 1.00 0.00 H new ATOM 0 HA CYS A 19 -16.276 1.126 -2.059 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -17.736 -0.003 -0.366 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -16.895 -1.515 -0.641 1.00 0.00 H new ATOM 232 N LYS A 20 -14.936 -1.020 -3.689 1.00 0.00 N ATOM 233 CA LYS A 20 -13.664 -1.664 -4.124 1.00 0.00 C ATOM 234 C LYS A 20 -13.123 -0.977 -5.381 1.00 0.00 C ATOM 235 O LYS A 20 -13.742 -0.090 -5.934 1.00 0.00 O ATOM 236 CB LYS A 20 -13.925 -3.142 -4.421 1.00 0.00 C ATOM 237 CG LYS A 20 -14.480 -3.826 -3.170 1.00 0.00 C ATOM 238 CD LYS A 20 -13.478 -4.868 -2.670 1.00 0.00 C ATOM 239 CE LYS A 20 -13.793 -6.222 -3.307 1.00 0.00 C ATOM 240 NZ LYS A 20 -12.602 -7.111 -3.198 1.00 0.00 N ATOM 0 H LYS A 20 -15.657 -0.946 -4.406 1.00 0.00 H new ATOM 0 HA LYS A 20 -12.926 -1.570 -3.328 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -14.632 -3.239 -5.245 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.002 -3.629 -4.735 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.670 -3.086 -2.392 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -15.434 -4.303 -3.396 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.463 -4.562 -2.922 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.527 -4.944 -1.584 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -14.648 -6.680 -2.810 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -14.066 -6.089 -4.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.568 -7.748 -4.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.738 -6.532 -3.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.667 -7.673 -2.326 1.00 0.00 H new ATOM 254 N LEU A 21 -11.967 -1.387 -5.830 1.00 0.00 N ATOM 255 CA LEU A 21 -11.369 -0.768 -7.047 1.00 0.00 C ATOM 256 C LEU A 21 -12.261 -1.052 -8.258 1.00 0.00 C ATOM 257 O LEU A 21 -12.614 -2.181 -8.531 1.00 0.00 O ATOM 258 CB LEU A 21 -9.979 -1.360 -7.284 1.00 0.00 C ATOM 259 CG LEU A 21 -8.993 -0.765 -6.276 1.00 0.00 C ATOM 260 CD1 LEU A 21 -8.027 -1.852 -5.802 1.00 0.00 C ATOM 261 CD2 LEU A 21 -8.205 0.364 -6.943 1.00 0.00 C ATOM 0 H LEU A 21 -11.409 -2.127 -5.404 1.00 0.00 H new ATOM 0 HA LEU A 21 -11.287 0.310 -6.906 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.011 -2.445 -7.181 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.649 -1.146 -8.301 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.541 -0.371 -5.420 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.325 -1.427 -5.084 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.589 -2.657 -5.328 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.477 -2.248 -6.656 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.502 0.789 -6.227 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.657 -0.031 -7.799 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.894 1.139 -7.279 1.00 0.00 H new ATOM 273 N ARG A 22 -12.636 -0.030 -8.979 1.00 0.00 N ATOM 274 CA ARG A 22 -13.513 -0.236 -10.166 1.00 0.00 C ATOM 275 C ARG A 22 -12.680 -0.687 -11.373 1.00 0.00 C ATOM 276 O ARG A 22 -12.988 -1.686 -11.991 1.00 0.00 O ATOM 277 CB ARG A 22 -14.229 1.075 -10.502 1.00 0.00 C ATOM 278 CG ARG A 22 -15.729 0.816 -10.652 1.00 0.00 C ATOM 279 CD ARG A 22 -16.154 1.093 -12.094 1.00 0.00 C ATOM 280 NE ARG A 22 -17.640 1.056 -12.189 1.00 0.00 N ATOM 281 CZ ARG A 22 -18.299 2.122 -12.552 1.00 0.00 C ATOM 282 NH1 ARG A 22 -18.105 2.634 -13.735 1.00 0.00 N ATOM 283 NH2 ARG A 22 -19.149 2.675 -11.732 1.00 0.00 N ATOM 0 H ARG A 22 -12.373 0.938 -8.797 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.246 -1.009 -9.935 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.053 1.809 -9.716 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.828 1.494 -11.425 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.959 -0.216 -10.386 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -16.289 1.454 -9.968 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.783 2.067 -12.413 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.718 0.351 -12.762 1.00 0.00 H new ATOM 0 HE ARG A 22 -18.143 0.196 -11.970 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -17.439 2.201 -14.375 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -18.619 3.467 -14.021 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -19.299 2.274 -10.806 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -19.664 3.508 -12.017 1.00 0.00 H new ATOM 297 N PRO A 23 -11.655 0.068 -11.680 1.00 0.00 N ATOM 298 CA PRO A 23 -10.768 -0.227 -12.819 1.00 0.00 C ATOM 299 C PRO A 23 -9.771 -1.331 -12.457 1.00 0.00 C ATOM 300 O PRO A 23 -9.970 -2.079 -11.520 1.00 0.00 O ATOM 301 CB PRO A 23 -10.045 1.100 -13.062 1.00 0.00 C ATOM 302 CG PRO A 23 -10.120 1.888 -11.731 1.00 0.00 C ATOM 303 CD PRO A 23 -11.283 1.281 -10.924 1.00 0.00 C ATOM 0 HA PRO A 23 -11.306 -0.584 -13.697 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.009 0.930 -13.355 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -10.518 1.657 -13.871 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.183 1.808 -11.180 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.290 2.948 -11.918 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -10.977 1.038 -9.906 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -12.120 1.975 -10.848 1.00 0.00 H new ATOM 311 N GLY A 24 -8.700 -1.438 -13.195 1.00 0.00 N ATOM 312 CA GLY A 24 -7.689 -2.492 -12.897 1.00 0.00 C ATOM 313 C GLY A 24 -6.657 -1.945 -11.910 1.00 0.00 C ATOM 314 O GLY A 24 -5.544 -2.424 -11.831 1.00 0.00 O ATOM 0 H GLY A 24 -8.481 -0.841 -13.992 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.178 -3.372 -12.478 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.196 -2.809 -13.816 1.00 0.00 H new ATOM 318 N ALA A 25 -7.019 -0.942 -11.156 1.00 0.00 N ATOM 319 CA ALA A 25 -6.059 -0.364 -10.173 1.00 0.00 C ATOM 320 C ALA A 25 -5.848 -1.355 -9.026 1.00 0.00 C ATOM 321 O ALA A 25 -6.782 -1.960 -8.538 1.00 0.00 O ATOM 322 CB ALA A 25 -6.627 0.947 -9.623 1.00 0.00 C ATOM 0 H ALA A 25 -7.937 -0.499 -11.178 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.104 -0.169 -10.662 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.928 1.373 -8.904 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.778 1.650 -10.442 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.580 0.753 -9.131 1.00 0.00 H new ATOM 328 N GLN A 26 -4.628 -1.534 -8.594 1.00 0.00 N ATOM 329 CA GLN A 26 -4.364 -2.492 -7.483 1.00 0.00 C ATOM 330 C GLN A 26 -4.882 -1.917 -6.164 1.00 0.00 C ATOM 331 O GLN A 26 -5.442 -2.622 -5.349 1.00 0.00 O ATOM 332 CB GLN A 26 -2.859 -2.740 -7.371 1.00 0.00 C ATOM 333 CG GLN A 26 -2.416 -3.702 -8.475 1.00 0.00 C ATOM 334 CD GLN A 26 -2.404 -5.132 -7.932 1.00 0.00 C ATOM 335 OE1 GLN A 26 -3.226 -5.489 -7.112 1.00 0.00 O ATOM 336 NE2 GLN A 26 -1.499 -5.970 -8.358 1.00 0.00 N ATOM 0 H GLN A 26 -3.804 -1.058 -8.962 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.877 -3.431 -7.692 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.317 -1.798 -7.456 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.620 -3.158 -6.393 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.092 -3.631 -9.327 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.423 -3.429 -8.833 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.809 -5.669 -9.047 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.481 -6.926 -8.002 1.00 0.00 H new ATOM 345 N CYS A 27 -4.700 -0.644 -5.942 1.00 0.00 N ATOM 346 CA CYS A 27 -5.186 -0.043 -4.668 1.00 0.00 C ATOM 347 C CYS A 27 -5.563 1.423 -4.909 1.00 0.00 C ATOM 348 O CYS A 27 -5.133 2.040 -5.863 1.00 0.00 O ATOM 349 CB CYS A 27 -4.078 -0.183 -3.594 1.00 0.00 C ATOM 350 SG CYS A 27 -3.472 1.431 -3.010 1.00 0.00 S ATOM 0 H CYS A 27 -4.239 0.002 -6.583 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.076 -0.561 -4.311 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.465 -0.751 -2.748 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.246 -0.753 -4.006 1.00 0.00 H new ATOM 355 N GLY A 28 -6.357 1.984 -4.040 1.00 0.00 N ATOM 356 CA GLY A 28 -6.756 3.408 -4.202 1.00 0.00 C ATOM 357 C GLY A 28 -5.954 4.261 -3.229 1.00 0.00 C ATOM 358 O GLY A 28 -5.752 5.441 -3.440 1.00 0.00 O ATOM 0 H GLY A 28 -6.747 1.515 -3.222 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.576 3.735 -5.226 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.823 3.524 -4.013 1.00 0.00 H new ATOM 362 N GLU A 29 -5.495 3.674 -2.164 1.00 0.00 N ATOM 363 CA GLU A 29 -4.705 4.452 -1.177 1.00 0.00 C ATOM 364 C GLU A 29 -3.654 3.544 -0.528 1.00 0.00 C ATOM 365 O GLU A 29 -3.918 2.400 -0.217 1.00 0.00 O ATOM 366 CB GLU A 29 -5.652 5.011 -0.117 1.00 0.00 C ATOM 367 CG GLU A 29 -6.053 3.903 0.861 1.00 0.00 C ATOM 368 CD GLU A 29 -5.139 3.947 2.088 1.00 0.00 C ATOM 369 OE1 GLU A 29 -5.150 4.954 2.775 1.00 0.00 O ATOM 370 OE2 GLU A 29 -4.443 2.971 2.319 1.00 0.00 O ATOM 0 H GLU A 29 -5.633 2.690 -1.934 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.193 5.276 -1.674 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -5.168 5.826 0.422 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.540 5.427 -0.593 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.092 4.030 1.164 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.979 2.930 0.375 1.00 0.00 H new ATOM 377 N GLY A 30 -2.465 4.045 -0.322 1.00 0.00 N ATOM 378 CA GLY A 30 -1.402 3.206 0.304 1.00 0.00 C ATOM 379 C GLY A 30 -0.027 3.814 0.015 1.00 0.00 C ATOM 380 O GLY A 30 0.102 4.745 -0.755 1.00 0.00 O ATOM 0 H GLY A 30 -2.184 4.996 -0.559 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.563 3.142 1.380 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.450 2.190 -0.087 1.00 0.00 H new ATOM 384 N LEU A 31 1.003 3.294 0.630 1.00 0.00 N ATOM 385 CA LEU A 31 2.371 3.839 0.394 1.00 0.00 C ATOM 386 C LEU A 31 2.951 3.232 -0.885 1.00 0.00 C ATOM 387 O LEU A 31 3.531 3.918 -1.703 1.00 0.00 O ATOM 388 CB LEU A 31 3.271 3.479 1.580 1.00 0.00 C ATOM 389 CG LEU A 31 3.387 4.680 2.521 1.00 0.00 C ATOM 390 CD1 LEU A 31 4.143 5.809 1.820 1.00 0.00 C ATOM 391 CD2 LEU A 31 1.987 5.167 2.904 1.00 0.00 C ATOM 0 H LEU A 31 0.955 2.515 1.286 1.00 0.00 H new ATOM 0 HA LEU A 31 2.317 4.923 0.289 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.859 2.624 2.115 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.259 3.187 1.224 1.00 0.00 H new ATOM 0 HG LEU A 31 3.928 4.384 3.420 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.225 6.664 2.491 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.141 5.465 1.548 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.603 6.105 0.920 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.070 6.022 3.574 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.446 5.462 2.005 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.447 4.364 3.406 1.00 0.00 H new ATOM 403 N CYS A 32 2.801 1.949 -1.061 1.00 0.00 N ATOM 404 CA CYS A 32 3.342 1.290 -2.283 1.00 0.00 C ATOM 405 C CYS A 32 2.286 1.313 -3.387 1.00 0.00 C ATOM 406 O CYS A 32 2.157 0.380 -4.154 1.00 0.00 O ATOM 407 CB CYS A 32 3.697 -0.161 -1.962 1.00 0.00 C ATOM 408 SG CYS A 32 4.623 -0.874 -3.344 1.00 0.00 S ATOM 0 H CYS A 32 2.325 1.326 -0.409 1.00 0.00 H new ATOM 0 HA CYS A 32 4.232 1.823 -2.616 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.291 -0.208 -1.049 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.790 -0.738 -1.782 1.00 0.00 H new ATOM 413 N CYS A 33 1.525 2.367 -3.472 1.00 0.00 N ATOM 414 CA CYS A 33 0.478 2.436 -4.526 1.00 0.00 C ATOM 415 C CYS A 33 0.821 3.543 -5.524 1.00 0.00 C ATOM 416 O CYS A 33 0.478 4.693 -5.334 1.00 0.00 O ATOM 417 CB CYS A 33 -0.875 2.725 -3.874 1.00 0.00 C ATOM 418 SG CYS A 33 -1.461 1.238 -3.026 1.00 0.00 S ATOM 0 H CYS A 33 1.583 3.181 -2.860 1.00 0.00 H new ATOM 0 HA CYS A 33 0.430 1.485 -5.056 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.782 3.548 -3.166 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.597 3.035 -4.630 1.00 0.00 H new ATOM 423 N GLU A 34 1.488 3.202 -6.592 1.00 0.00 N ATOM 424 CA GLU A 34 1.848 4.226 -7.609 1.00 0.00 C ATOM 425 C GLU A 34 0.761 4.252 -8.680 1.00 0.00 C ATOM 426 O GLU A 34 0.553 3.287 -9.390 1.00 0.00 O ATOM 427 CB GLU A 34 3.189 3.866 -8.250 1.00 0.00 C ATOM 428 CG GLU A 34 3.898 5.145 -8.696 1.00 0.00 C ATOM 429 CD GLU A 34 3.976 5.181 -10.224 1.00 0.00 C ATOM 430 OE1 GLU A 34 4.916 4.622 -10.764 1.00 0.00 O ATOM 431 OE2 GLU A 34 3.092 5.767 -10.828 1.00 0.00 O ATOM 0 H GLU A 34 1.800 2.254 -6.804 1.00 0.00 H new ATOM 0 HA GLU A 34 1.932 5.205 -7.137 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.810 3.322 -7.539 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.031 3.208 -9.104 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.360 6.019 -8.328 1.00 0.00 H new ATOM 0 HG3 GLU A 34 4.900 5.185 -8.269 1.00 0.00 H new ATOM 438 N GLN A 35 0.051 5.337 -8.794 1.00 0.00 N ATOM 439 CA GLN A 35 -1.032 5.404 -9.810 1.00 0.00 C ATOM 440 C GLN A 35 -2.079 4.341 -9.476 1.00 0.00 C ATOM 441 O GLN A 35 -2.625 3.695 -10.348 1.00 0.00 O ATOM 442 CB GLN A 35 -0.451 5.138 -11.200 1.00 0.00 C ATOM 443 CG GLN A 35 -0.877 6.254 -12.157 1.00 0.00 C ATOM 444 CD GLN A 35 -2.397 6.234 -12.323 1.00 0.00 C ATOM 445 OE1 GLN A 35 -3.122 6.068 -11.363 1.00 0.00 O ATOM 446 NE2 GLN A 35 -2.914 6.397 -13.511 1.00 0.00 N ATOM 0 H GLN A 35 0.173 6.178 -8.230 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.490 6.393 -9.803 1.00 0.00 H new ATOM 0 HB2 GLN A 35 0.636 5.086 -11.147 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -0.798 4.174 -11.572 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.556 7.221 -11.770 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.393 6.121 -13.125 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -2.305 6.536 -14.317 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -3.927 6.385 -13.633 1.00 0.00 H new ATOM 455 N CYS A 36 -2.351 4.151 -8.213 1.00 0.00 N ATOM 456 CA CYS A 36 -3.353 3.128 -7.803 1.00 0.00 C ATOM 457 C CYS A 36 -2.844 1.734 -8.173 1.00 0.00 C ATOM 458 O CYS A 36 -3.613 0.811 -8.350 1.00 0.00 O ATOM 459 CB CYS A 36 -4.680 3.383 -8.518 1.00 0.00 C ATOM 460 SG CYS A 36 -5.744 4.416 -7.485 1.00 0.00 S ATOM 0 H CYS A 36 -1.919 4.664 -7.444 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.503 3.191 -6.725 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.500 3.873 -9.475 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.175 2.436 -8.733 1.00 0.00 H new ATOM 465 N LYS A 37 -1.555 1.572 -8.293 1.00 0.00 N ATOM 466 CA LYS A 37 -1.008 0.234 -8.657 1.00 0.00 C ATOM 467 C LYS A 37 0.040 -0.189 -7.624 1.00 0.00 C ATOM 468 O LYS A 37 0.613 0.633 -6.938 1.00 0.00 O ATOM 469 CB LYS A 37 -0.358 0.310 -10.039 1.00 0.00 C ATOM 470 CG LYS A 37 -1.445 0.445 -11.108 1.00 0.00 C ATOM 471 CD LYS A 37 -1.290 -0.675 -12.139 1.00 0.00 C ATOM 472 CE LYS A 37 -1.644 -0.143 -13.529 1.00 0.00 C ATOM 473 NZ LYS A 37 -0.650 -0.645 -14.520 1.00 0.00 N ATOM 0 H LYS A 37 -0.859 2.305 -8.155 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.817 -0.497 -8.673 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.321 1.161 -10.087 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.238 -0.584 -10.222 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.431 0.395 -10.647 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.370 1.416 -11.597 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.267 -1.051 -12.132 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.939 -1.512 -11.882 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.647 -0.465 -13.809 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.649 0.947 -13.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.890 -0.284 -15.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.301 -0.317 -14.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.667 -1.685 -14.532 1.00 0.00 H new ATOM 487 N PHE A 38 0.299 -1.464 -7.513 1.00 0.00 N ATOM 488 CA PHE A 38 1.315 -1.932 -6.529 1.00 0.00 C ATOM 489 C PHE A 38 2.711 -1.677 -7.092 1.00 0.00 C ATOM 490 O PHE A 38 3.111 -2.273 -8.072 1.00 0.00 O ATOM 491 CB PHE A 38 1.155 -3.437 -6.287 1.00 0.00 C ATOM 492 CG PHE A 38 -0.112 -3.731 -5.512 1.00 0.00 C ATOM 493 CD1 PHE A 38 -0.729 -2.735 -4.742 1.00 0.00 C ATOM 494 CD2 PHE A 38 -0.664 -5.018 -5.559 1.00 0.00 C ATOM 495 CE1 PHE A 38 -1.896 -3.029 -4.025 1.00 0.00 C ATOM 496 CE2 PHE A 38 -1.829 -5.309 -4.842 1.00 0.00 C ATOM 497 CZ PHE A 38 -2.444 -4.314 -4.074 1.00 0.00 C ATOM 0 H PHE A 38 -0.148 -2.200 -8.060 1.00 0.00 H new ATOM 0 HA PHE A 38 1.177 -1.393 -5.592 1.00 0.00 H new ATOM 0 HB2 PHE A 38 1.131 -3.962 -7.242 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.017 -3.814 -5.737 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.305 -1.742 -4.702 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.189 -5.787 -6.150 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.373 -2.262 -3.433 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.254 -6.301 -4.881 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.343 -4.539 -3.519 1.00 0.00 H new ATOM 507 N SER A 39 3.463 -0.807 -6.479 1.00 0.00 N ATOM 508 CA SER A 39 4.834 -0.536 -6.988 1.00 0.00 C ATOM 509 C SER A 39 5.640 -1.834 -6.942 1.00 0.00 C ATOM 510 O SER A 39 5.108 -2.894 -6.678 1.00 0.00 O ATOM 511 CB SER A 39 5.509 0.518 -6.111 1.00 0.00 C ATOM 512 OG SER A 39 4.511 1.288 -5.453 1.00 0.00 O ATOM 0 H SER A 39 3.189 -0.275 -5.653 1.00 0.00 H new ATOM 0 HA SER A 39 4.783 -0.166 -8.012 1.00 0.00 H new ATOM 0 HB2 SER A 39 6.157 0.038 -5.378 1.00 0.00 H new ATOM 0 HB3 SER A 39 6.141 1.164 -6.720 1.00 0.00 H new ATOM 0 HG SER A 39 4.427 0.989 -4.524 1.00 0.00 H new ATOM 518 N ARG A 40 6.915 -1.767 -7.195 1.00 0.00 N ATOM 519 CA ARG A 40 7.739 -3.006 -7.162 1.00 0.00 C ATOM 520 C ARG A 40 8.209 -3.265 -5.728 1.00 0.00 C ATOM 521 O ARG A 40 8.300 -2.360 -4.923 1.00 0.00 O ATOM 522 CB ARG A 40 8.960 -2.831 -8.068 1.00 0.00 C ATOM 523 CG ARG A 40 8.563 -3.097 -9.522 1.00 0.00 C ATOM 524 CD ARG A 40 9.813 -3.411 -10.348 1.00 0.00 C ATOM 525 NE ARG A 40 10.977 -2.659 -9.798 1.00 0.00 N ATOM 526 CZ ARG A 40 12.193 -3.051 -10.064 1.00 0.00 C ATOM 527 NH1 ARG A 40 12.658 -4.146 -9.527 1.00 0.00 N ATOM 528 NH2 ARG A 40 12.944 -2.346 -10.864 1.00 0.00 N ATOM 0 H ARG A 40 7.422 -0.911 -7.423 1.00 0.00 H new ATOM 0 HA ARG A 40 7.142 -3.848 -7.511 1.00 0.00 H new ATOM 0 HB2 ARG A 40 9.358 -1.821 -7.968 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.751 -3.517 -7.765 1.00 0.00 H new ATOM 0 HG2 ARG A 40 7.863 -3.931 -9.571 1.00 0.00 H new ATOM 0 HG3 ARG A 40 8.052 -2.227 -9.935 1.00 0.00 H new ATOM 0 HD2 ARG A 40 10.016 -4.482 -10.327 1.00 0.00 H new ATOM 0 HD3 ARG A 40 9.650 -3.138 -11.391 1.00 0.00 H new ATOM 0 HE ARG A 40 10.823 -1.838 -9.213 1.00 0.00 H new ATOM 0 HH11 ARG A 40 12.071 -4.695 -8.899 1.00 0.00 H new ATOM 0 HH12 ARG A 40 13.608 -4.452 -9.735 1.00 0.00 H new ATOM 0 HH21 ARG A 40 12.581 -1.489 -11.281 1.00 0.00 H new ATOM 0 HH22 ARG A 40 13.895 -2.652 -11.072 1.00 0.00 H new ATOM 542 N ALA A 41 8.515 -4.491 -5.405 1.00 0.00 N ATOM 543 CA ALA A 41 8.988 -4.802 -4.028 1.00 0.00 C ATOM 544 C ALA A 41 10.377 -4.204 -3.843 1.00 0.00 C ATOM 545 O ALA A 41 11.015 -3.792 -4.791 1.00 0.00 O ATOM 546 CB ALA A 41 9.054 -6.316 -3.830 1.00 0.00 C ATOM 0 H ALA A 41 8.458 -5.291 -6.036 1.00 0.00 H new ATOM 0 HA ALA A 41 8.297 -4.380 -3.298 1.00 0.00 H new ATOM 0 HB1 ALA A 41 9.401 -6.536 -2.820 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.063 -6.745 -3.975 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.746 -6.748 -4.553 1.00 0.00 H new ATOM 552 N GLY A 42 10.850 -4.132 -2.632 1.00 0.00 N ATOM 553 CA GLY A 42 12.188 -3.532 -2.412 1.00 0.00 C ATOM 554 C GLY A 42 12.069 -2.037 -2.696 1.00 0.00 C ATOM 555 O GLY A 42 13.021 -1.380 -3.067 1.00 0.00 O ATOM 0 H GLY A 42 10.371 -4.460 -1.793 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.522 -3.703 -1.389 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.927 -3.990 -3.069 1.00 0.00 H new ATOM 559 N LYS A 43 10.884 -1.505 -2.542 1.00 0.00 N ATOM 560 CA LYS A 43 10.677 -0.048 -2.827 1.00 0.00 C ATOM 561 C LYS A 43 10.484 0.722 -1.516 1.00 0.00 C ATOM 562 O LYS A 43 9.537 0.497 -0.789 1.00 0.00 O ATOM 563 CB LYS A 43 9.434 0.108 -3.718 1.00 0.00 C ATOM 564 CG LYS A 43 8.917 1.553 -3.688 1.00 0.00 C ATOM 565 CD LYS A 43 8.973 2.143 -5.099 1.00 0.00 C ATOM 566 CE LYS A 43 9.798 3.432 -5.084 1.00 0.00 C ATOM 567 NZ LYS A 43 10.377 3.666 -6.438 1.00 0.00 N ATOM 0 H LYS A 43 10.054 -2.010 -2.233 1.00 0.00 H new ATOM 0 HA LYS A 43 11.551 0.356 -3.338 1.00 0.00 H new ATOM 0 HB2 LYS A 43 9.678 -0.174 -4.742 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.651 -0.570 -3.379 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.894 1.577 -3.312 1.00 0.00 H new ATOM 0 HG3 LYS A 43 9.521 2.153 -3.007 1.00 0.00 H new ATOM 0 HD2 LYS A 43 9.416 1.424 -5.788 1.00 0.00 H new ATOM 0 HD3 LYS A 43 7.965 2.349 -5.458 1.00 0.00 H new ATOM 0 HE2 LYS A 43 9.171 4.275 -4.794 1.00 0.00 H new ATOM 0 HE3 LYS A 43 10.595 3.358 -4.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 10.938 4.542 -6.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 10.989 2.866 -6.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 9.609 3.754 -7.134 1.00 0.00 H new ATOM 581 N ILE A 44 11.364 1.636 -1.212 1.00 0.00 N ATOM 582 CA ILE A 44 11.211 2.416 0.049 1.00 0.00 C ATOM 583 C ILE A 44 9.795 2.986 0.116 1.00 0.00 C ATOM 584 O ILE A 44 9.487 3.987 -0.502 1.00 0.00 O ATOM 585 CB ILE A 44 12.224 3.562 0.075 1.00 0.00 C ATOM 586 CG1 ILE A 44 12.013 4.399 1.339 1.00 0.00 C ATOM 587 CG2 ILE A 44 12.023 4.444 -1.155 1.00 0.00 C ATOM 588 CD1 ILE A 44 12.702 3.720 2.522 1.00 0.00 C ATOM 0 H ILE A 44 12.178 1.876 -1.778 1.00 0.00 H new ATOM 0 HA ILE A 44 11.387 1.764 0.904 1.00 0.00 H new ATOM 0 HB ILE A 44 13.235 3.155 0.071 1.00 0.00 H new ATOM 0 HG12 ILE A 44 12.417 5.401 1.196 1.00 0.00 H new ATOM 0 HG13 ILE A 44 10.948 4.511 1.540 1.00 0.00 H new ATOM 0 HG21 ILE A 44 12.744 5.261 -1.138 1.00 0.00 H new ATOM 0 HG22 ILE A 44 12.169 3.849 -2.057 1.00 0.00 H new ATOM 0 HG23 ILE A 44 11.012 4.852 -1.149 1.00 0.00 H new ATOM 0 HD11 ILE A 44 12.552 4.316 3.422 1.00 0.00 H new ATOM 0 HD12 ILE A 44 12.277 2.727 2.669 1.00 0.00 H new ATOM 0 HD13 ILE A 44 13.769 3.632 2.320 1.00 0.00 H new ATOM 600 N CYS A 45 8.931 2.360 0.864 1.00 0.00 N ATOM 601 CA CYS A 45 7.534 2.867 0.977 1.00 0.00 C ATOM 602 C CYS A 45 7.277 3.329 2.412 1.00 0.00 C ATOM 603 O CYS A 45 6.216 3.825 2.734 1.00 0.00 O ATOM 604 CB CYS A 45 6.534 1.774 0.571 1.00 0.00 C ATOM 605 SG CYS A 45 7.222 0.132 0.904 1.00 0.00 S ATOM 0 H CYS A 45 9.131 1.518 1.403 1.00 0.00 H new ATOM 0 HA CYS A 45 7.401 3.713 0.302 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.602 1.903 1.121 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.295 1.867 -0.488 1.00 0.00 H new ATOM 610 N ARG A 46 8.252 3.195 3.269 1.00 0.00 N ATOM 611 CA ARG A 46 8.077 3.655 4.673 1.00 0.00 C ATOM 612 C ARG A 46 9.450 3.824 5.324 1.00 0.00 C ATOM 613 O ARG A 46 10.339 3.018 5.143 1.00 0.00 O ATOM 614 CB ARG A 46 7.248 2.640 5.461 1.00 0.00 C ATOM 615 CG ARG A 46 5.781 3.080 5.465 1.00 0.00 C ATOM 616 CD ARG A 46 5.015 2.305 6.539 1.00 0.00 C ATOM 617 NE ARG A 46 4.947 3.118 7.785 1.00 0.00 N ATOM 618 CZ ARG A 46 4.375 2.630 8.852 1.00 0.00 C ATOM 619 NH1 ARG A 46 3.089 2.411 8.858 1.00 0.00 N ATOM 620 NH2 ARG A 46 5.088 2.364 9.911 1.00 0.00 N ATOM 0 H ARG A 46 9.162 2.787 3.056 1.00 0.00 H new ATOM 0 HA ARG A 46 7.552 4.610 4.676 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.342 1.651 5.013 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.620 2.564 6.483 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.713 4.151 5.657 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.335 2.902 4.486 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.009 2.074 6.188 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.510 1.354 6.739 1.00 0.00 H new ATOM 0 HE ARG A 46 5.347 4.056 7.805 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.532 2.621 8.030 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.640 2.030 9.691 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.093 2.537 9.906 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.641 1.983 10.745 1.00 0.00 H new ATOM 634 N ILE A 47 9.633 4.873 6.075 1.00 0.00 N ATOM 635 CA ILE A 47 10.950 5.095 6.733 1.00 0.00 C ATOM 636 C ILE A 47 10.865 4.659 8.197 1.00 0.00 C ATOM 637 O ILE A 47 9.814 4.694 8.805 1.00 0.00 O ATOM 638 CB ILE A 47 11.312 6.582 6.650 1.00 0.00 C ATOM 639 CG1 ILE A 47 12.801 6.764 6.956 1.00 0.00 C ATOM 640 CG2 ILE A 47 10.484 7.371 7.665 1.00 0.00 C ATOM 641 CD1 ILE A 47 13.384 7.835 6.033 1.00 0.00 C ATOM 0 H ILE A 47 8.928 5.586 6.262 1.00 0.00 H new ATOM 0 HA ILE A 47 11.719 4.509 6.230 1.00 0.00 H new ATOM 0 HB ILE A 47 11.099 6.949 5.646 1.00 0.00 H new ATOM 0 HG12 ILE A 47 12.936 7.054 7.998 1.00 0.00 H new ATOM 0 HG13 ILE A 47 13.330 5.821 6.816 1.00 0.00 H new ATOM 0 HG21 ILE A 47 10.744 8.428 7.604 1.00 0.00 H new ATOM 0 HG22 ILE A 47 9.424 7.245 7.446 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.694 7.004 8.670 1.00 0.00 H new ATOM 0 HD11 ILE A 47 14.444 7.965 6.251 1.00 0.00 H new ATOM 0 HD12 ILE A 47 13.262 7.526 4.995 1.00 0.00 H new ATOM 0 HD13 ILE A 47 12.862 8.778 6.195 1.00 0.00 H new ATOM 653 N ALA A 48 11.961 4.242 8.768 1.00 0.00 N ATOM 654 CA ALA A 48 11.935 3.800 10.191 1.00 0.00 C ATOM 655 C ALA A 48 12.777 4.752 11.041 1.00 0.00 C ATOM 656 O ALA A 48 13.919 5.031 10.734 1.00 0.00 O ATOM 657 CB ALA A 48 12.505 2.384 10.295 1.00 0.00 C ATOM 0 H ALA A 48 12.872 4.188 8.312 1.00 0.00 H new ATOM 0 HA ALA A 48 10.907 3.807 10.553 1.00 0.00 H new ATOM 0 HB1 ALA A 48 12.486 2.060 11.336 1.00 0.00 H new ATOM 0 HB2 ALA A 48 11.903 1.704 9.692 1.00 0.00 H new ATOM 0 HB3 ALA A 48 13.533 2.378 9.931 1.00 0.00 H new ATOM 663 N ARG A 49 12.222 5.253 12.110 1.00 0.00 N ATOM 664 CA ARG A 49 12.988 6.185 12.983 1.00 0.00 C ATOM 665 C ARG A 49 13.896 5.379 13.916 1.00 0.00 C ATOM 666 O ARG A 49 13.461 4.456 14.575 1.00 0.00 O ATOM 667 CB ARG A 49 12.012 7.021 13.814 1.00 0.00 C ATOM 668 CG ARG A 49 11.446 8.151 12.952 1.00 0.00 C ATOM 669 CD ARG A 49 11.659 9.489 13.661 1.00 0.00 C ATOM 670 NE ARG A 49 10.354 9.991 14.178 1.00 0.00 N ATOM 671 CZ ARG A 49 10.183 11.268 14.388 1.00 0.00 C ATOM 672 NH1 ARG A 49 10.485 11.785 15.548 1.00 0.00 N ATOM 673 NH2 ARG A 49 9.711 12.029 13.438 1.00 0.00 N ATOM 0 H ARG A 49 11.269 5.056 12.417 1.00 0.00 H new ATOM 0 HA ARG A 49 13.597 6.845 12.366 1.00 0.00 H new ATOM 0 HB2 ARG A 49 11.203 6.392 14.185 1.00 0.00 H new ATOM 0 HB3 ARG A 49 12.521 7.434 14.685 1.00 0.00 H new ATOM 0 HG2 ARG A 49 11.937 8.161 11.979 1.00 0.00 H new ATOM 0 HG3 ARG A 49 10.383 7.988 12.772 1.00 0.00 H new ATOM 0 HD2 ARG A 49 12.366 9.369 14.482 1.00 0.00 H new ATOM 0 HD3 ARG A 49 12.092 10.213 12.971 1.00 0.00 H new ATOM 0 HE ARG A 49 9.595 9.337 14.368 1.00 0.00 H new ATOM 0 HH11 ARG A 49 10.855 11.191 16.290 1.00 0.00 H new ATOM 0 HH12 ARG A 49 10.351 12.783 15.712 1.00 0.00 H new ATOM 0 HH21 ARG A 49 9.476 11.626 12.531 1.00 0.00 H new ATOM 0 HH22 ARG A 49 9.578 13.027 13.603 1.00 0.00 H new ATOM 687 N GLY A 50 15.155 5.719 13.975 1.00 0.00 N ATOM 688 CA GLY A 50 16.087 4.971 14.863 1.00 0.00 C ATOM 689 C GLY A 50 17.412 4.750 14.140 1.00 0.00 C ATOM 690 O GLY A 50 18.453 5.211 14.567 1.00 0.00 O ATOM 0 H GLY A 50 15.577 6.482 13.446 1.00 0.00 H new ATOM 0 HA2 GLY A 50 16.252 5.528 15.786 1.00 0.00 H new ATOM 0 HA3 GLY A 50 15.649 4.013 15.143 1.00 0.00 H new ATOM 694 N ASP A 51 17.371 4.049 13.045 1.00 0.00 N ATOM 695 CA ASP A 51 18.616 3.779 12.263 1.00 0.00 C ATOM 696 C ASP A 51 18.402 2.559 11.368 1.00 0.00 C ATOM 697 O ASP A 51 18.778 2.549 10.212 1.00 0.00 O ATOM 698 CB ASP A 51 19.782 3.507 13.217 1.00 0.00 C ATOM 699 CG ASP A 51 19.303 2.626 14.373 1.00 0.00 C ATOM 700 OD1 ASP A 51 19.094 1.445 14.145 1.00 0.00 O ATOM 701 OD2 ASP A 51 19.155 3.146 15.466 1.00 0.00 O ATOM 0 H ASP A 51 16.521 3.645 12.651 1.00 0.00 H new ATOM 0 HA ASP A 51 18.847 4.650 11.649 1.00 0.00 H new ATOM 0 HB2 ASP A 51 20.595 3.014 12.683 1.00 0.00 H new ATOM 0 HB3 ASP A 51 20.177 4.447 13.602 1.00 0.00 H new ATOM 706 N TRP A 52 17.806 1.534 11.901 1.00 0.00 N ATOM 707 CA TRP A 52 17.559 0.296 11.100 1.00 0.00 C ATOM 708 C TRP A 52 17.121 0.672 9.681 1.00 0.00 C ATOM 709 O TRP A 52 16.720 1.788 9.417 1.00 0.00 O ATOM 710 CB TRP A 52 16.464 -0.550 11.767 1.00 0.00 C ATOM 711 CG TRP A 52 15.577 0.323 12.598 1.00 0.00 C ATOM 712 CD1 TRP A 52 14.642 1.166 12.108 1.00 0.00 C ATOM 713 CD2 TRP A 52 15.530 0.456 14.048 1.00 0.00 C ATOM 714 NE1 TRP A 52 14.021 1.808 13.165 1.00 0.00 N ATOM 715 CE2 TRP A 52 14.534 1.404 14.381 1.00 0.00 C ATOM 716 CE3 TRP A 52 16.247 -0.149 15.096 1.00 0.00 C ATOM 717 CZ2 TRP A 52 14.259 1.741 15.708 1.00 0.00 C ATOM 718 CZ3 TRP A 52 15.972 0.187 16.432 1.00 0.00 C ATOM 719 CH2 TRP A 52 14.981 1.130 16.736 1.00 0.00 C ATOM 0 H TRP A 52 17.475 1.495 12.865 1.00 0.00 H new ATOM 0 HA TRP A 52 18.482 -0.283 11.052 1.00 0.00 H new ATOM 0 HB2 TRP A 52 15.875 -1.062 11.006 1.00 0.00 H new ATOM 0 HB3 TRP A 52 16.918 -1.320 12.391 1.00 0.00 H new ATOM 0 HD1 TRP A 52 14.416 1.315 11.062 1.00 0.00 H new ATOM 0 HE1 TRP A 52 13.275 2.496 13.058 1.00 0.00 H new ATOM 0 HE3 TRP A 52 17.014 -0.876 14.872 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 13.494 2.468 15.938 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 16.528 -0.284 17.229 1.00 0.00 H new ATOM 0 HH2 TRP A 52 14.775 1.384 17.765 1.00 0.00 H new ATOM 730 N ASN A 53 17.205 -0.254 8.765 1.00 0.00 N ATOM 731 CA ASN A 53 16.808 0.039 7.358 1.00 0.00 C ATOM 732 C ASN A 53 15.385 0.606 7.317 1.00 0.00 C ATOM 733 O ASN A 53 14.573 0.343 8.181 1.00 0.00 O ATOM 734 CB ASN A 53 16.864 -1.252 6.538 1.00 0.00 C ATOM 735 CG ASN A 53 18.175 -1.302 5.753 1.00 0.00 C ATOM 736 OD1 ASN A 53 18.219 -1.814 4.652 1.00 0.00 O ATOM 737 ND2 ASN A 53 19.255 -0.787 6.276 1.00 0.00 N ATOM 0 H ASN A 53 17.533 -1.205 8.931 1.00 0.00 H new ATOM 0 HA ASN A 53 17.495 0.775 6.940 1.00 0.00 H new ATOM 0 HB2 ASN A 53 16.789 -2.117 7.197 1.00 0.00 H new ATOM 0 HB3 ASN A 53 16.016 -1.298 5.854 1.00 0.00 H new ATOM 0 HD21 ASN A 53 20.135 -0.815 5.760 1.00 0.00 H new ATOM 0 HD22 ASN A 53 19.219 -0.357 7.200 1.00 0.00 H new ATOM 744 N ASP A 54 15.083 1.380 6.310 1.00 0.00 N ATOM 745 CA ASP A 54 13.718 1.969 6.189 1.00 0.00 C ATOM 746 C ASP A 54 12.709 0.850 5.897 1.00 0.00 C ATOM 747 O ASP A 54 12.768 -0.213 6.484 1.00 0.00 O ATOM 748 CB ASP A 54 13.716 2.984 5.045 1.00 0.00 C ATOM 749 CG ASP A 54 14.860 3.980 5.242 1.00 0.00 C ATOM 750 OD1 ASP A 54 14.923 4.579 6.302 1.00 0.00 O ATOM 751 OD2 ASP A 54 15.657 4.125 4.329 1.00 0.00 O ATOM 0 H ASP A 54 15.728 1.631 5.561 1.00 0.00 H new ATOM 0 HA ASP A 54 13.440 2.468 7.118 1.00 0.00 H new ATOM 0 HB2 ASP A 54 13.827 2.471 4.090 1.00 0.00 H new ATOM 0 HB3 ASP A 54 12.762 3.511 5.014 1.00 0.00 H new ATOM 756 N ASP A 55 11.786 1.069 4.995 1.00 0.00 N ATOM 757 CA ASP A 55 10.790 0.007 4.679 1.00 0.00 C ATOM 758 C ASP A 55 10.663 -0.120 3.162 1.00 0.00 C ATOM 759 O ASP A 55 10.386 0.840 2.473 1.00 0.00 O ATOM 760 CB ASP A 55 9.434 0.381 5.275 1.00 0.00 C ATOM 761 CG ASP A 55 9.549 0.457 6.798 1.00 0.00 C ATOM 762 OD1 ASP A 55 10.616 0.158 7.308 1.00 0.00 O ATOM 763 OD2 ASP A 55 8.567 0.815 7.429 1.00 0.00 O ATOM 0 H ASP A 55 11.681 1.935 4.467 1.00 0.00 H new ATOM 0 HA ASP A 55 11.118 -0.942 5.103 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.102 1.340 4.877 1.00 0.00 H new ATOM 0 HB3 ASP A 55 8.685 -0.358 4.993 1.00 0.00 H new ATOM 768 N ARG A 56 10.873 -1.293 2.635 1.00 0.00 N ATOM 769 CA ARG A 56 10.778 -1.474 1.159 1.00 0.00 C ATOM 770 C ARG A 56 9.458 -2.153 0.795 1.00 0.00 C ATOM 771 O ARG A 56 8.962 -3.000 1.512 1.00 0.00 O ATOM 772 CB ARG A 56 11.947 -2.337 0.685 1.00 0.00 C ATOM 773 CG ARG A 56 13.244 -1.860 1.344 1.00 0.00 C ATOM 774 CD ARG A 56 13.915 -0.811 0.454 1.00 0.00 C ATOM 775 NE ARG A 56 14.769 0.077 1.290 1.00 0.00 N ATOM 776 CZ ARG A 56 15.720 0.779 0.737 1.00 0.00 C ATOM 777 NH1 ARG A 56 15.485 1.444 -0.361 1.00 0.00 N ATOM 778 NH2 ARG A 56 16.906 0.815 1.280 1.00 0.00 N ATOM 0 H ARG A 56 11.106 -2.135 3.162 1.00 0.00 H new ATOM 0 HA ARG A 56 10.817 -0.499 0.673 1.00 0.00 H new ATOM 0 HB2 ARG A 56 11.764 -3.382 0.935 1.00 0.00 H new ATOM 0 HB3 ARG A 56 12.037 -2.280 -0.400 1.00 0.00 H new ATOM 0 HG2 ARG A 56 13.031 -1.437 2.326 1.00 0.00 H new ATOM 0 HG3 ARG A 56 13.916 -2.704 1.500 1.00 0.00 H new ATOM 0 HD2 ARG A 56 14.519 -1.300 -0.310 1.00 0.00 H new ATOM 0 HD3 ARG A 56 13.159 -0.222 -0.066 1.00 0.00 H new ATOM 0 HE ARG A 56 14.611 0.137 2.296 1.00 0.00 H new ATOM 0 HH11 ARG A 56 14.558 1.415 -0.786 1.00 0.00 H new ATOM 0 HH12 ARG A 56 16.228 1.993 -0.794 1.00 0.00 H new ATOM 0 HH21 ARG A 56 17.090 0.294 2.137 1.00 0.00 H new ATOM 0 HH22 ARG A 56 17.649 1.364 0.847 1.00 0.00 H new ATOM 792 N CYS A 57 8.888 -1.789 -0.323 1.00 0.00 N ATOM 793 CA CYS A 57 7.608 -2.406 -0.750 1.00 0.00 C ATOM 794 C CYS A 57 7.803 -3.906 -0.849 1.00 0.00 C ATOM 795 O CYS A 57 8.841 -4.367 -1.288 1.00 0.00 O ATOM 796 CB CYS A 57 7.202 -1.869 -2.122 1.00 0.00 C ATOM 797 SG CYS A 57 5.549 -2.478 -2.542 1.00 0.00 S ATOM 0 H CYS A 57 9.261 -1.085 -0.960 1.00 0.00 H new ATOM 0 HA CYS A 57 6.829 -2.167 -0.025 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.209 -0.779 -2.115 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.921 -2.187 -2.877 1.00 0.00 H new ATOM 802 N THR A 58 6.815 -4.659 -0.444 1.00 0.00 N ATOM 803 CA THR A 58 6.916 -6.141 -0.501 1.00 0.00 C ATOM 804 C THR A 58 6.777 -6.616 -1.949 1.00 0.00 C ATOM 805 O THR A 58 7.238 -7.681 -2.309 1.00 0.00 O ATOM 806 CB THR A 58 5.798 -6.750 0.350 1.00 0.00 C ATOM 807 OG1 THR A 58 5.142 -5.720 1.076 1.00 0.00 O ATOM 808 CG2 THR A 58 6.395 -7.762 1.326 1.00 0.00 C ATOM 0 H THR A 58 5.934 -4.304 -0.073 1.00 0.00 H new ATOM 0 HA THR A 58 7.886 -6.456 -0.117 1.00 0.00 H new ATOM 0 HB THR A 58 5.079 -7.252 -0.298 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.662 -6.110 1.836 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.600 -8.196 1.932 1.00 0.00 H new ATOM 0 HG22 THR A 58 6.898 -8.552 0.769 1.00 0.00 H new ATOM 0 HG23 THR A 58 7.114 -7.261 1.975 1.00 0.00 H new ATOM 816 N GLY A 59 6.147 -5.835 -2.784 1.00 0.00 N ATOM 817 CA GLY A 59 5.982 -6.247 -4.209 1.00 0.00 C ATOM 818 C GLY A 59 4.493 -6.320 -4.549 1.00 0.00 C ATOM 819 O GLY A 59 4.081 -6.018 -5.651 1.00 0.00 O ATOM 0 H GLY A 59 5.740 -4.931 -2.543 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.481 -5.534 -4.865 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.452 -7.216 -4.375 1.00 0.00 H new ATOM 823 N GLN A 60 3.682 -6.716 -3.608 1.00 0.00 N ATOM 824 CA GLN A 60 2.220 -6.807 -3.872 1.00 0.00 C ATOM 825 C GLN A 60 1.457 -6.164 -2.711 1.00 0.00 C ATOM 826 O GLN A 60 0.242 -6.169 -2.679 1.00 0.00 O ATOM 827 CB GLN A 60 1.813 -8.277 -3.993 1.00 0.00 C ATOM 828 CG GLN A 60 2.560 -8.923 -5.160 1.00 0.00 C ATOM 829 CD GLN A 60 1.846 -10.215 -5.567 1.00 0.00 C ATOM 830 OE1 GLN A 60 0.760 -10.177 -6.110 1.00 0.00 O ATOM 831 NE2 GLN A 60 2.414 -11.365 -5.322 1.00 0.00 N ATOM 0 H GLN A 60 3.970 -6.981 -2.666 1.00 0.00 H new ATOM 0 HA GLN A 60 1.984 -6.287 -4.801 1.00 0.00 H new ATOM 0 HB2 GLN A 60 2.040 -8.805 -3.067 1.00 0.00 H new ATOM 0 HB3 GLN A 60 0.737 -8.355 -4.149 1.00 0.00 H new ATOM 0 HG2 GLN A 60 2.602 -8.236 -6.005 1.00 0.00 H new ATOM 0 HG3 GLN A 60 3.589 -9.138 -4.873 1.00 0.00 H new ATOM 0 HE21 GLN A 60 3.326 -11.397 -4.866 1.00 0.00 H new ATOM 0 HE22 GLN A 60 1.946 -12.232 -5.587 1.00 0.00 H new ATOM 840 N SER A 61 2.158 -5.613 -1.756 1.00 0.00 N ATOM 841 CA SER A 61 1.462 -4.978 -0.601 1.00 0.00 C ATOM 842 C SER A 61 1.393 -3.466 -0.812 1.00 0.00 C ATOM 843 O SER A 61 2.401 -2.801 -0.948 1.00 0.00 O ATOM 844 CB SER A 61 2.233 -5.274 0.686 1.00 0.00 C ATOM 845 OG SER A 61 1.485 -4.802 1.799 1.00 0.00 O ATOM 0 H SER A 61 3.177 -5.575 -1.726 1.00 0.00 H new ATOM 0 HA SER A 61 0.452 -5.381 -0.523 1.00 0.00 H new ATOM 0 HB2 SER A 61 2.410 -6.345 0.780 1.00 0.00 H new ATOM 0 HB3 SER A 61 3.210 -4.791 0.658 1.00 0.00 H new ATOM 0 HG SER A 61 1.774 -3.893 2.026 1.00 0.00 H new ATOM 851 N ALA A 62 0.210 -2.914 -0.835 1.00 0.00 N ATOM 852 CA ALA A 62 0.083 -1.444 -1.031 1.00 0.00 C ATOM 853 C ALA A 62 0.738 -0.723 0.144 1.00 0.00 C ATOM 854 O ALA A 62 1.429 0.258 -0.028 1.00 0.00 O ATOM 855 CB ALA A 62 -1.393 -1.062 -1.097 1.00 0.00 C ATOM 0 H ALA A 62 -0.671 -3.417 -0.727 1.00 0.00 H new ATOM 0 HA ALA A 62 0.574 -1.157 -1.961 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -1.484 0.015 -1.241 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -1.866 -1.581 -1.931 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -1.885 -1.347 -0.167 1.00 0.00 H new ATOM 861 N ASP A 63 0.533 -1.205 1.337 1.00 0.00 N ATOM 862 CA ASP A 63 1.156 -0.545 2.513 1.00 0.00 C ATOM 863 C ASP A 63 2.616 -0.981 2.602 1.00 0.00 C ATOM 864 O ASP A 63 3.046 -1.883 1.911 1.00 0.00 O ATOM 865 CB ASP A 63 0.419 -0.956 3.788 1.00 0.00 C ATOM 866 CG ASP A 63 -1.089 -0.958 3.528 1.00 0.00 C ATOM 867 OD1 ASP A 63 -1.590 0.047 3.052 1.00 0.00 O ATOM 868 OD2 ASP A 63 -1.717 -1.964 3.812 1.00 0.00 O ATOM 0 H ASP A 63 -0.037 -2.024 1.547 1.00 0.00 H new ATOM 0 HA ASP A 63 1.096 0.538 2.404 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.745 -1.946 4.106 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.658 -0.266 4.597 1.00 0.00 H new ATOM 873 N CYS A 64 3.389 -0.350 3.437 1.00 0.00 N ATOM 874 CA CYS A 64 4.820 -0.735 3.549 1.00 0.00 C ATOM 875 C CYS A 64 5.064 -1.447 4.875 1.00 0.00 C ATOM 876 O CYS A 64 4.682 -0.961 5.921 1.00 0.00 O ATOM 877 CB CYS A 64 5.688 0.520 3.454 1.00 0.00 C ATOM 878 SG CYS A 64 7.349 0.059 2.914 1.00 0.00 S ATOM 0 H CYS A 64 3.093 0.414 4.045 1.00 0.00 H new ATOM 0 HA CYS A 64 5.081 -1.414 2.737 1.00 0.00 H new ATOM 0 HB2 CYS A 64 5.248 1.228 2.751 1.00 0.00 H new ATOM 0 HB3 CYS A 64 5.733 1.019 4.422 1.00 0.00 H new ATOM 883 N PRO A 65 5.696 -2.589 4.782 1.00 0.00 N ATOM 884 CA PRO A 65 6.012 -3.413 5.953 1.00 0.00 C ATOM 885 C PRO A 65 7.192 -2.819 6.727 1.00 0.00 C ATOM 886 O PRO A 65 8.146 -2.338 6.149 1.00 0.00 O ATOM 887 CB PRO A 65 6.378 -4.767 5.342 1.00 0.00 C ATOM 888 CG PRO A 65 6.785 -4.505 3.881 1.00 0.00 C ATOM 889 CD PRO A 65 6.158 -3.164 3.495 1.00 0.00 C ATOM 0 HA PRO A 65 5.192 -3.480 6.668 1.00 0.00 H new ATOM 0 HB2 PRO A 65 7.196 -5.231 5.893 1.00 0.00 H new ATOM 0 HB3 PRO A 65 5.532 -5.453 5.390 1.00 0.00 H new ATOM 0 HG2 PRO A 65 7.870 -4.471 3.780 1.00 0.00 H new ATOM 0 HG3 PRO A 65 6.429 -5.303 3.229 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.882 -2.513 3.006 1.00 0.00 H new ATOM 0 HD3 PRO A 65 5.330 -3.298 2.799 1.00 0.00 H new ATOM 897 N ARG A 66 7.134 -2.844 8.032 1.00 0.00 N ATOM 898 CA ARG A 66 8.253 -2.277 8.838 1.00 0.00 C ATOM 899 C ARG A 66 9.138 -3.407 9.362 1.00 0.00 C ATOM 900 O ARG A 66 8.697 -4.524 9.548 1.00 0.00 O ATOM 901 CB ARG A 66 7.688 -1.495 10.026 1.00 0.00 C ATOM 902 CG ARG A 66 6.710 -2.378 10.804 1.00 0.00 C ATOM 903 CD ARG A 66 5.275 -1.958 10.483 1.00 0.00 C ATOM 904 NE ARG A 66 4.350 -3.090 10.771 1.00 0.00 N ATOM 905 CZ ARG A 66 3.135 -2.852 11.183 1.00 0.00 C ATOM 906 NH1 ARG A 66 2.233 -2.429 10.341 1.00 0.00 N ATOM 907 NH2 ARG A 66 2.821 -3.039 12.436 1.00 0.00 N ATOM 0 H ARG A 66 6.361 -3.232 8.573 1.00 0.00 H new ATOM 0 HA ARG A 66 8.843 -1.613 8.207 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.498 -1.170 10.679 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.181 -0.596 9.675 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.861 -3.425 10.541 1.00 0.00 H new ATOM 0 HG3 ARG A 66 6.895 -2.288 11.874 1.00 0.00 H new ATOM 0 HD2 ARG A 66 4.998 -1.088 11.078 1.00 0.00 H new ATOM 0 HD3 ARG A 66 5.196 -1.667 9.436 1.00 0.00 H new ATOM 0 HE ARG A 66 4.667 -4.052 10.646 1.00 0.00 H new ATOM 0 HH11 ARG A 66 2.478 -2.285 9.361 1.00 0.00 H new ATOM 0 HH12 ARG A 66 1.283 -2.243 10.662 1.00 0.00 H new ATOM 0 HH21 ARG A 66 3.526 -3.371 13.094 1.00 0.00 H new ATOM 0 HH22 ARG A 66 1.871 -2.853 12.757 1.00 0.00 H new ATOM 921 N ASN A 67 10.385 -3.119 9.613 1.00 0.00 N ATOM 922 CA ASN A 67 11.302 -4.165 10.138 1.00 0.00 C ATOM 923 C ASN A 67 10.823 -4.586 11.532 1.00 0.00 C ATOM 924 O ASN A 67 10.016 -3.905 12.134 1.00 0.00 O ATOM 925 CB ASN A 67 12.719 -3.588 10.220 1.00 0.00 C ATOM 926 CG ASN A 67 12.776 -2.520 11.313 1.00 0.00 C ATOM 927 OD1 ASN A 67 12.083 -1.526 11.243 1.00 0.00 O ATOM 928 ND2 ASN A 67 13.581 -2.684 12.326 1.00 0.00 N ATOM 0 H ASN A 67 10.808 -2.201 9.476 1.00 0.00 H new ATOM 0 HA ASN A 67 11.307 -5.034 9.480 1.00 0.00 H new ATOM 0 HB2 ASN A 67 13.434 -4.382 10.436 1.00 0.00 H new ATOM 0 HB3 ASN A 67 13.003 -3.156 9.260 1.00 0.00 H new ATOM 0 HD21 ASN A 67 13.628 -1.977 13.060 1.00 0.00 H new ATOM 0 HD22 ASN A 67 14.163 -3.519 12.385 1.00 0.00 H new ATOM 935 N PRO A 68 11.328 -5.698 12.002 1.00 0.00 N ATOM 936 CA PRO A 68 10.964 -6.238 13.324 1.00 0.00 C ATOM 937 C PRO A 68 11.735 -5.524 14.442 1.00 0.00 C ATOM 938 O PRO A 68 11.882 -6.043 15.530 1.00 0.00 O ATOM 939 CB PRO A 68 11.378 -7.711 13.228 1.00 0.00 C ATOM 940 CG PRO A 68 12.436 -7.803 12.106 1.00 0.00 C ATOM 941 CD PRO A 68 12.305 -6.523 11.262 1.00 0.00 C ATOM 0 HA PRO A 68 9.909 -6.104 13.563 1.00 0.00 H new ATOM 0 HB2 PRO A 68 11.788 -8.060 14.176 1.00 0.00 H new ATOM 0 HB3 PRO A 68 10.518 -8.341 13.001 1.00 0.00 H new ATOM 0 HG2 PRO A 68 13.438 -7.888 12.526 1.00 0.00 H new ATOM 0 HG3 PRO A 68 12.272 -8.689 11.492 1.00 0.00 H new ATOM 0 HD2 PRO A 68 13.263 -6.012 11.162 1.00 0.00 H new ATOM 0 HD3 PRO A 68 11.956 -6.745 10.254 1.00 0.00 H new ATOM 949 N TRP A 69 12.236 -4.345 14.183 1.00 0.00 N ATOM 950 CA TRP A 69 13.005 -3.617 15.234 1.00 0.00 C ATOM 951 C TRP A 69 12.581 -2.143 15.289 1.00 0.00 C ATOM 952 O TRP A 69 12.990 -1.409 16.166 1.00 0.00 O ATOM 953 CB TRP A 69 14.495 -3.719 14.912 1.00 0.00 C ATOM 954 CG TRP A 69 14.779 -5.101 14.423 1.00 0.00 C ATOM 955 CD1 TRP A 69 14.425 -6.233 15.070 1.00 0.00 C ATOM 956 CD2 TRP A 69 15.446 -5.521 13.200 1.00 0.00 C ATOM 957 NE1 TRP A 69 14.840 -7.321 14.330 1.00 0.00 N ATOM 958 CE2 TRP A 69 15.473 -6.936 13.169 1.00 0.00 C ATOM 959 CE3 TRP A 69 16.027 -4.824 12.129 1.00 0.00 C ATOM 960 CZ2 TRP A 69 16.054 -7.633 12.113 1.00 0.00 C ATOM 961 CZ3 TRP A 69 16.613 -5.523 11.060 1.00 0.00 C ATOM 962 CH2 TRP A 69 16.625 -6.926 11.055 1.00 0.00 C ATOM 0 H TRP A 69 12.146 -3.856 13.292 1.00 0.00 H new ATOM 0 HA TRP A 69 12.802 -4.066 16.206 1.00 0.00 H new ATOM 0 HB2 TRP A 69 14.770 -2.985 14.155 1.00 0.00 H new ATOM 0 HB3 TRP A 69 15.090 -3.501 15.799 1.00 0.00 H new ATOM 0 HD1 TRP A 69 13.902 -6.279 16.014 1.00 0.00 H new ATOM 0 HE1 TRP A 69 14.696 -8.292 14.609 1.00 0.00 H new ATOM 0 HE3 TRP A 69 16.024 -3.744 12.127 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 16.062 -8.713 12.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 17.056 -4.978 10.239 1.00 0.00 H new ATOM 0 HH2 TRP A 69 17.077 -7.459 10.231 1.00 0.00 H new ATOM 973 N ASN A 70 11.768 -1.701 14.368 1.00 0.00 N ATOM 974 CA ASN A 70 11.331 -0.275 14.388 1.00 0.00 C ATOM 975 C ASN A 70 10.080 -0.133 15.258 1.00 0.00 C ATOM 976 O ASN A 70 10.164 0.019 16.461 1.00 0.00 O ATOM 977 CB ASN A 70 11.023 0.187 12.962 1.00 0.00 C ATOM 978 CG ASN A 70 10.404 1.586 13.002 1.00 0.00 C ATOM 979 OD1 ASN A 70 10.658 2.349 13.911 1.00 0.00 O ATOM 980 ND2 ASN A 70 9.597 1.956 12.046 1.00 0.00 N ATOM 0 H ASN A 70 11.389 -2.263 13.606 1.00 0.00 H new ATOM 0 HA ASN A 70 12.129 0.342 14.802 1.00 0.00 H new ATOM 0 HB2 ASN A 70 11.936 0.198 12.367 1.00 0.00 H new ATOM 0 HB3 ASN A 70 10.338 -0.512 12.482 1.00 0.00 H new ATOM 0 HD21 ASN A 70 9.180 2.887 12.063 1.00 0.00 H new ATOM 0 HD22 ASN A 70 9.384 1.315 11.282 1.00 0.00 H new ATOM 987 N GLY A 71 8.924 -0.182 14.661 1.00 0.00 N ATOM 988 CA GLY A 71 7.668 -0.050 15.454 1.00 0.00 C ATOM 989 C GLY A 71 6.564 0.531 14.568 1.00 0.00 C ATOM 990 O GLY A 71 5.723 -0.234 14.126 1.00 0.00 O ATOM 991 OXT GLY A 71 6.580 1.731 14.345 1.00 0.00 O ATOM 0 H GLY A 71 8.792 -0.308 13.657 1.00 0.00 H new ATOM 0 HA2 GLY A 71 7.365 -1.023 15.840 1.00 0.00 H new ATOM 0 HA3 GLY A 71 7.835 0.596 16.316 1.00 0.00 H new TER 995 GLY A 71