USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 315 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 19:sc= 0.628 USER MOD Single : A 3 SER OG : rot 61:sc= 0.563 USER MOD Single : A 5 SER OG : rot 58:sc= 0.683 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 165:sc=-0.00956 (180deg=-0.131) USER MOD Single : A 11 LYS NZ :NH3+ 160:sc= -0.0411 (180deg=-0.302) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0448 X(o=-0.045,f=0.12) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.0089 X(o=-0.0089,f=0.021) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0866 X(o=-0.087,f=0) USER MOD Single : A 36 THR OG1 : rot 5:sc= 0.403 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= -0.109 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -31.240 12.135 -17.514 1.00 0.00 N ATOM 2 CA GLY A 1 -30.375 11.193 -16.828 1.00 0.00 C ATOM 3 C GLY A 1 -29.366 10.549 -17.759 1.00 0.00 C ATOM 4 O GLY A 1 -28.175 10.855 -17.701 1.00 0.00 O ATOM 0 H1 GLY A 1 -31.911 12.548 -16.835 1.00 0.00 H new ATOM 0 H2 GLY A 1 -30.664 12.892 -17.935 1.00 0.00 H new ATOM 0 H3 GLY A 1 -31.765 11.641 -18.264 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -29.847 11.707 -16.025 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -30.984 10.417 -16.364 1.00 0.00 H new ATOM 8 N SER A 2 -29.842 9.654 -18.618 1.00 0.00 N ATOM 9 CA SER A 2 -28.972 8.962 -19.561 1.00 0.00 C ATOM 10 C SER A 2 -27.665 8.548 -18.892 1.00 0.00 C ATOM 11 O SER A 2 -26.588 8.680 -19.474 1.00 0.00 O ATOM 12 CB SER A 2 -28.680 9.855 -20.769 1.00 0.00 C ATOM 13 OG SER A 2 -28.098 11.082 -20.366 1.00 0.00 O ATOM 0 H SER A 2 -30.826 9.391 -18.680 1.00 0.00 H new ATOM 0 HA SER A 2 -29.487 8.063 -19.899 1.00 0.00 H new ATOM 0 HB2 SER A 2 -28.008 9.338 -21.454 1.00 0.00 H new ATOM 0 HB3 SER A 2 -29.604 10.049 -21.314 1.00 0.00 H new ATOM 0 HG SER A 2 -27.734 10.990 -19.461 1.00 0.00 H new ATOM 19 N SER A 3 -27.768 8.048 -17.665 1.00 0.00 N ATOM 20 CA SER A 3 -26.594 7.619 -16.913 1.00 0.00 C ATOM 21 C SER A 3 -26.707 6.148 -16.523 1.00 0.00 C ATOM 22 O SER A 3 -27.804 5.598 -16.445 1.00 0.00 O ATOM 23 CB SER A 3 -26.423 8.479 -15.660 1.00 0.00 C ATOM 24 OG SER A 3 -26.005 9.791 -15.995 1.00 0.00 O ATOM 0 H SER A 3 -28.652 7.930 -17.170 1.00 0.00 H new ATOM 0 HA SER A 3 -25.719 7.742 -17.551 1.00 0.00 H new ATOM 0 HB2 SER A 3 -27.365 8.523 -15.114 1.00 0.00 H new ATOM 0 HB3 SER A 3 -25.691 8.019 -14.996 1.00 0.00 H new ATOM 0 HG SER A 3 -26.679 10.213 -16.567 1.00 0.00 H new ATOM 30 N GLY A 4 -25.562 5.518 -16.280 1.00 0.00 N ATOM 31 CA GLY A 4 -25.553 4.117 -15.901 1.00 0.00 C ATOM 32 C GLY A 4 -24.150 3.551 -15.806 1.00 0.00 C ATOM 33 O GLY A 4 -23.873 2.469 -16.322 1.00 0.00 O ATOM 0 H GLY A 4 -24.641 5.952 -16.339 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -26.054 4.001 -14.940 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -26.124 3.543 -16.630 1.00 0.00 H new ATOM 37 N SER A 5 -23.261 4.286 -15.144 1.00 0.00 N ATOM 38 CA SER A 5 -21.877 3.854 -14.988 1.00 0.00 C ATOM 39 C SER A 5 -21.501 3.761 -13.512 1.00 0.00 C ATOM 40 O SER A 5 -20.918 4.687 -12.949 1.00 0.00 O ATOM 41 CB SER A 5 -20.934 4.820 -15.706 1.00 0.00 C ATOM 42 OG SER A 5 -21.074 6.138 -15.203 1.00 0.00 O ATOM 0 H SER A 5 -23.475 5.183 -14.708 1.00 0.00 H new ATOM 0 HA SER A 5 -21.779 2.864 -15.434 1.00 0.00 H new ATOM 0 HB2 SER A 5 -19.904 4.487 -15.581 1.00 0.00 H new ATOM 0 HB3 SER A 5 -21.145 4.811 -16.775 1.00 0.00 H new ATOM 0 HG SER A 5 -20.898 6.141 -14.239 1.00 0.00 H new ATOM 48 N SER A 6 -21.839 2.635 -12.891 1.00 0.00 N ATOM 49 CA SER A 6 -21.540 2.421 -11.480 1.00 0.00 C ATOM 50 C SER A 6 -20.870 1.067 -11.266 1.00 0.00 C ATOM 51 O SER A 6 -20.910 0.198 -12.135 1.00 0.00 O ATOM 52 CB SER A 6 -22.821 2.507 -10.648 1.00 0.00 C ATOM 53 OG SER A 6 -23.731 1.481 -11.005 1.00 0.00 O ATOM 0 H SER A 6 -22.320 1.857 -13.343 1.00 0.00 H new ATOM 0 HA SER A 6 -20.852 3.202 -11.156 1.00 0.00 H new ATOM 0 HB2 SER A 6 -22.576 2.428 -9.589 1.00 0.00 H new ATOM 0 HB3 SER A 6 -23.289 3.480 -10.795 1.00 0.00 H new ATOM 0 HG SER A 6 -24.541 1.557 -10.458 1.00 0.00 H new ATOM 59 N GLY A 7 -20.254 0.897 -10.100 1.00 0.00 N ATOM 60 CA GLY A 7 -19.584 -0.353 -9.791 1.00 0.00 C ATOM 61 C GLY A 7 -20.536 -1.532 -9.772 1.00 0.00 C ATOM 62 O GLY A 7 -21.460 -1.581 -8.959 1.00 0.00 O ATOM 0 H GLY A 7 -20.207 1.602 -9.364 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -18.801 -0.534 -10.528 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -19.095 -0.269 -8.820 1.00 0.00 H new ATOM 66 N THR A 8 -20.312 -2.486 -10.670 1.00 0.00 N ATOM 67 CA THR A 8 -21.158 -3.670 -10.755 1.00 0.00 C ATOM 68 C THR A 8 -20.617 -4.797 -9.884 1.00 0.00 C ATOM 69 O THR A 8 -21.361 -5.430 -9.136 1.00 0.00 O ATOM 70 CB THR A 8 -21.279 -4.171 -12.207 1.00 0.00 C ATOM 71 OG1 THR A 8 -21.862 -3.154 -13.029 1.00 0.00 O ATOM 72 CG2 THR A 8 -22.126 -5.433 -12.275 1.00 0.00 C ATOM 0 H THR A 8 -19.551 -2.462 -11.349 1.00 0.00 H new ATOM 0 HA THR A 8 -22.145 -3.379 -10.395 1.00 0.00 H new ATOM 0 HB THR A 8 -20.279 -4.404 -12.573 1.00 0.00 H new ATOM 0 HG1 THR A 8 -21.934 -3.480 -13.951 1.00 0.00 H new ATOM 0 HG21 THR A 8 -22.197 -5.768 -13.310 1.00 0.00 H new ATOM 0 HG22 THR A 8 -21.664 -6.214 -11.672 1.00 0.00 H new ATOM 0 HG23 THR A 8 -23.125 -5.222 -11.892 1.00 0.00 H new ATOM 80 N GLY A 9 -19.314 -5.043 -9.985 1.00 0.00 N ATOM 81 CA GLY A 9 -18.695 -6.095 -9.199 1.00 0.00 C ATOM 82 C GLY A 9 -18.322 -5.633 -7.804 1.00 0.00 C ATOM 83 O GLY A 9 -17.809 -4.529 -7.623 1.00 0.00 O ATOM 0 H GLY A 9 -18.676 -4.533 -10.597 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -19.378 -6.941 -9.128 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -17.801 -6.450 -9.712 1.00 0.00 H new ATOM 87 N LYS A 10 -18.582 -6.480 -6.813 1.00 0.00 N ATOM 88 CA LYS A 10 -18.271 -6.154 -5.427 1.00 0.00 C ATOM 89 C LYS A 10 -16.797 -6.405 -5.126 1.00 0.00 C ATOM 90 O LYS A 10 -16.422 -7.481 -4.659 1.00 0.00 O ATOM 91 CB LYS A 10 -19.144 -6.980 -4.479 1.00 0.00 C ATOM 92 CG LYS A 10 -18.809 -6.779 -3.012 1.00 0.00 C ATOM 93 CD LYS A 10 -19.582 -7.741 -2.126 1.00 0.00 C ATOM 94 CE LYS A 10 -18.868 -9.078 -1.999 1.00 0.00 C ATOM 95 NZ LYS A 10 -17.660 -8.982 -1.133 1.00 0.00 N ATOM 0 H LYS A 10 -19.008 -7.398 -6.945 1.00 0.00 H new ATOM 0 HA LYS A 10 -18.479 -5.095 -5.274 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -20.190 -6.720 -4.643 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -19.035 -8.036 -4.726 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -17.739 -6.922 -2.859 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -19.038 -5.753 -2.723 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -19.712 -7.302 -1.137 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -20.578 -7.897 -2.539 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -19.553 -9.818 -1.585 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -18.578 -9.430 -2.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -17.349 -9.937 -0.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -16.897 -8.503 -1.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -17.889 -8.438 -0.277 1.00 0.00 H new ATOM 109 N LYS A 11 -15.964 -5.405 -5.395 1.00 0.00 N ATOM 110 CA LYS A 11 -14.531 -5.516 -5.151 1.00 0.00 C ATOM 111 C LYS A 11 -14.250 -5.786 -3.676 1.00 0.00 C ATOM 112 O LYS A 11 -14.929 -5.275 -2.786 1.00 0.00 O ATOM 113 CB LYS A 11 -13.818 -4.235 -5.591 1.00 0.00 C ATOM 114 CG LYS A 11 -14.411 -2.972 -4.992 1.00 0.00 C ATOM 115 CD LYS A 11 -13.880 -1.726 -5.681 1.00 0.00 C ATOM 116 CE LYS A 11 -14.606 -1.461 -6.991 1.00 0.00 C ATOM 117 NZ LYS A 11 -16.020 -1.051 -6.769 1.00 0.00 N ATOM 0 H LYS A 11 -16.257 -4.508 -5.782 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.152 -6.355 -5.734 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.766 -4.300 -5.312 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -13.855 -4.164 -6.678 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.497 -3.002 -5.079 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.177 -2.928 -3.928 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.995 -0.867 -5.020 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.813 -1.841 -5.872 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -14.084 -0.680 -7.544 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -14.581 -2.359 -7.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -16.377 -0.563 -7.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.601 -1.894 -6.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.071 -0.409 -5.952 1.00 0.00 H new ATOM 131 N PRO A 12 -13.223 -6.607 -3.410 1.00 0.00 N ATOM 132 CA PRO A 12 -12.827 -6.961 -2.043 1.00 0.00 C ATOM 133 C PRO A 12 -12.208 -5.785 -1.296 1.00 0.00 C ATOM 134 O PRO A 12 -12.612 -5.467 -0.177 1.00 0.00 O ATOM 135 CB PRO A 12 -11.791 -8.068 -2.250 1.00 0.00 C ATOM 136 CG PRO A 12 -11.237 -7.820 -3.611 1.00 0.00 C ATOM 137 CD PRO A 12 -12.369 -7.252 -4.421 1.00 0.00 C ATOM 0 HA PRO A 12 -13.680 -7.265 -1.437 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.010 -8.026 -1.491 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.248 -9.055 -2.183 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.399 -7.125 -3.570 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.864 -8.743 -4.055 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.013 -6.536 -5.162 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.906 -8.031 -4.962 1.00 0.00 H new ATOM 145 N TYR A 13 -11.228 -5.143 -1.921 1.00 0.00 N ATOM 146 CA TYR A 13 -10.552 -4.002 -1.313 1.00 0.00 C ATOM 147 C TYR A 13 -9.980 -3.076 -2.381 1.00 0.00 C ATOM 148 O TYR A 13 -9.198 -3.498 -3.233 1.00 0.00 O ATOM 149 CB TYR A 13 -9.434 -4.481 -0.385 1.00 0.00 C ATOM 150 CG TYR A 13 -9.879 -5.529 0.609 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.489 -5.167 1.804 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.690 -6.882 0.355 1.00 0.00 C ATOM 153 CE1 TYR A 13 -10.897 -6.121 2.716 1.00 0.00 C ATOM 154 CE2 TYR A 13 -10.096 -7.843 1.260 1.00 0.00 C ATOM 155 CZ TYR A 13 -10.699 -7.457 2.439 1.00 0.00 C ATOM 156 OH TYR A 13 -11.103 -8.412 3.344 1.00 0.00 O ATOM 0 H TYR A 13 -10.883 -5.393 -2.848 1.00 0.00 H new ATOM 0 HA TYR A 13 -11.286 -3.445 -0.730 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.621 -4.886 -0.988 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.032 -3.625 0.158 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.647 -4.121 2.024 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.217 -7.188 -0.567 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.368 -5.822 3.641 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.942 -8.890 1.046 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.891 -9.303 2.996 1.00 0.00 H new ATOM 166 N LYS A 14 -10.377 -1.808 -2.329 1.00 0.00 N ATOM 167 CA LYS A 14 -9.904 -0.818 -3.290 1.00 0.00 C ATOM 168 C LYS A 14 -9.085 0.266 -2.596 1.00 0.00 C ATOM 169 O LYS A 14 -9.345 0.611 -1.442 1.00 0.00 O ATOM 170 CB LYS A 14 -11.087 -0.186 -4.026 1.00 0.00 C ATOM 171 CG LYS A 14 -10.690 0.945 -4.958 1.00 0.00 C ATOM 172 CD LYS A 14 -11.905 1.696 -5.474 1.00 0.00 C ATOM 173 CE LYS A 14 -11.649 2.294 -6.849 1.00 0.00 C ATOM 174 NZ LYS A 14 -12.609 3.388 -7.166 1.00 0.00 N ATOM 0 H LYS A 14 -11.025 -1.442 -1.631 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.264 -1.326 -4.012 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.600 -0.957 -4.602 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.800 0.192 -3.293 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.031 1.636 -4.433 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.126 0.543 -5.799 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.758 1.019 -5.524 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.168 2.489 -4.774 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.631 2.680 -6.893 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.726 1.513 -7.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.401 3.769 -8.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.579 3.014 -7.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.518 4.146 -6.459 1.00 0.00 H new ATOM 188 N CYS A 15 -8.097 0.800 -3.305 1.00 0.00 N ATOM 189 CA CYS A 15 -7.241 1.846 -2.758 1.00 0.00 C ATOM 190 C CYS A 15 -7.841 3.226 -3.010 1.00 0.00 C ATOM 191 O CYS A 15 -8.019 3.637 -4.155 1.00 0.00 O ATOM 192 CB CYS A 15 -5.844 1.764 -3.375 1.00 0.00 C ATOM 193 SG CYS A 15 -4.588 2.757 -2.506 1.00 0.00 S ATOM 0 H CYS A 15 -7.869 0.526 -4.261 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.165 1.694 -1.681 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.524 0.722 -3.386 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.897 2.092 -4.413 1.00 0.00 H new ATOM 198 N ASN A 16 -8.149 3.937 -1.930 1.00 0.00 N ATOM 199 CA ASN A 16 -8.728 5.271 -2.033 1.00 0.00 C ATOM 200 C ASN A 16 -7.659 6.304 -2.373 1.00 0.00 C ATOM 201 O ASN A 16 -7.915 7.508 -2.351 1.00 0.00 O ATOM 202 CB ASN A 16 -9.422 5.652 -0.723 1.00 0.00 C ATOM 203 CG ASN A 16 -10.541 6.653 -0.931 1.00 0.00 C ATOM 204 OD1 ASN A 16 -10.300 7.852 -1.064 1.00 0.00 O ATOM 205 ND2 ASN A 16 -11.775 6.163 -0.959 1.00 0.00 N ATOM 0 H ASN A 16 -8.007 3.611 -0.974 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.464 5.258 -2.837 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.824 4.754 -0.254 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.688 6.070 -0.034 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.569 6.788 -1.095 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.929 5.161 -0.844 1.00 0.00 H new ATOM 212 N GLU A 17 -6.459 5.825 -2.688 1.00 0.00 N ATOM 213 CA GLU A 17 -5.351 6.707 -3.034 1.00 0.00 C ATOM 214 C GLU A 17 -5.193 6.815 -4.548 1.00 0.00 C ATOM 215 O GLU A 17 -5.154 7.914 -5.102 1.00 0.00 O ATOM 216 CB GLU A 17 -4.051 6.197 -2.409 1.00 0.00 C ATOM 217 CG GLU A 17 -4.126 6.023 -0.902 1.00 0.00 C ATOM 218 CD GLU A 17 -4.010 7.339 -0.156 1.00 0.00 C ATOM 219 OE1 GLU A 17 -4.707 8.301 -0.540 1.00 0.00 O ATOM 220 OE2 GLU A 17 -3.222 7.406 0.810 1.00 0.00 O ATOM 0 H GLU A 17 -6.230 4.831 -2.711 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.572 7.698 -2.638 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.790 5.241 -2.864 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.247 6.893 -2.646 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.070 5.544 -0.642 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.329 5.354 -0.577 1.00 0.00 H new ATOM 227 N CYS A 18 -5.101 5.667 -5.210 1.00 0.00 N ATOM 228 CA CYS A 18 -4.946 5.631 -6.660 1.00 0.00 C ATOM 229 C CYS A 18 -6.211 5.102 -7.329 1.00 0.00 C ATOM 230 O CYS A 18 -6.681 5.659 -8.320 1.00 0.00 O ATOM 231 CB CYS A 18 -3.749 4.758 -7.044 1.00 0.00 C ATOM 232 SG CYS A 18 -3.800 3.077 -6.344 1.00 0.00 S ATOM 0 H CYS A 18 -5.131 4.749 -4.766 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.771 6.649 -7.008 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.699 4.686 -8.130 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.834 5.250 -6.714 1.00 0.00 H new ATOM 237 N GLY A 19 -6.758 4.022 -6.779 1.00 0.00 N ATOM 238 CA GLY A 19 -7.963 3.435 -7.335 1.00 0.00 C ATOM 239 C GLY A 19 -7.753 2.007 -7.796 1.00 0.00 C ATOM 240 O GLY A 19 -8.408 1.545 -8.730 1.00 0.00 O ATOM 0 H GLY A 19 -6.388 3.543 -5.958 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.754 3.459 -6.586 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.303 4.039 -8.176 1.00 0.00 H new ATOM 244 N LYS A 20 -6.837 1.304 -7.140 1.00 0.00 N ATOM 245 CA LYS A 20 -6.541 -0.081 -7.486 1.00 0.00 C ATOM 246 C LYS A 20 -7.328 -1.044 -6.603 1.00 0.00 C ATOM 247 O LYS A 20 -8.047 -0.623 -5.696 1.00 0.00 O ATOM 248 CB LYS A 20 -5.042 -0.355 -7.347 1.00 0.00 C ATOM 249 CG LYS A 20 -4.226 0.098 -8.546 1.00 0.00 C ATOM 250 CD LYS A 20 -2.738 0.105 -8.239 1.00 0.00 C ATOM 251 CE LYS A 20 -1.922 0.544 -9.444 1.00 0.00 C ATOM 252 NZ LYS A 20 -1.998 2.016 -9.658 1.00 0.00 N ATOM 0 H LYS A 20 -6.286 1.671 -6.364 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.839 -0.240 -8.522 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.671 0.148 -6.454 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.889 -1.424 -7.197 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.421 -0.563 -9.390 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.541 1.098 -8.845 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.541 0.775 -7.402 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.425 -0.892 -7.930 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.882 0.250 -9.305 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.282 0.028 -10.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.429 2.276 -10.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.988 2.293 -9.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.631 2.508 -8.819 1.00 0.00 H new ATOM 266 N VAL A 21 -7.186 -2.338 -6.871 1.00 0.00 N ATOM 267 CA VAL A 21 -7.882 -3.360 -6.099 1.00 0.00 C ATOM 268 C VAL A 21 -6.985 -4.568 -5.852 1.00 0.00 C ATOM 269 O VAL A 21 -6.211 -4.967 -6.722 1.00 0.00 O ATOM 270 CB VAL A 21 -9.166 -3.824 -6.811 1.00 0.00 C ATOM 271 CG1 VAL A 21 -10.014 -4.678 -5.880 1.00 0.00 C ATOM 272 CG2 VAL A 21 -9.957 -2.627 -7.317 1.00 0.00 C ATOM 0 H VAL A 21 -6.595 -2.703 -7.618 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.149 -2.908 -5.144 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.884 -4.434 -7.669 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.917 -4.997 -6.400 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.445 -5.555 -5.571 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.288 -4.095 -5.001 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.861 -2.974 -7.817 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.229 -1.989 -6.476 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.348 -2.059 -8.020 1.00 0.00 H new ATOM 282 N PHE A 22 -7.096 -5.147 -4.661 1.00 0.00 N ATOM 283 CA PHE A 22 -6.295 -6.310 -4.299 1.00 0.00 C ATOM 284 C PHE A 22 -7.170 -7.409 -3.704 1.00 0.00 C ATOM 285 O PHE A 22 -7.797 -7.224 -2.660 1.00 0.00 O ATOM 286 CB PHE A 22 -5.205 -5.914 -3.301 1.00 0.00 C ATOM 287 CG PHE A 22 -4.338 -4.783 -3.777 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.822 -3.485 -3.802 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.040 -5.018 -4.199 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.027 -2.443 -4.240 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.240 -3.980 -4.638 1.00 0.00 C ATOM 292 CZ PHE A 22 -2.734 -2.691 -4.658 1.00 0.00 C ATOM 0 H PHE A 22 -7.733 -4.830 -3.930 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.826 -6.694 -5.205 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.673 -5.631 -2.358 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.577 -6.782 -3.098 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.832 -3.285 -3.476 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.648 -6.024 -4.185 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.416 -1.436 -4.255 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.230 -4.177 -4.965 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.111 -1.878 -5.000 1.00 0.00 H new ATOM 302 N THR A 23 -7.209 -8.556 -4.376 1.00 0.00 N ATOM 303 CA THR A 23 -8.007 -9.685 -3.916 1.00 0.00 C ATOM 304 C THR A 23 -7.994 -9.784 -2.395 1.00 0.00 C ATOM 305 O THR A 23 -9.017 -10.072 -1.775 1.00 0.00 O ATOM 306 CB THR A 23 -7.499 -11.012 -4.511 1.00 0.00 C ATOM 307 OG1 THR A 23 -6.112 -11.188 -4.201 1.00 0.00 O ATOM 308 CG2 THR A 23 -7.694 -11.039 -6.019 1.00 0.00 C ATOM 0 H THR A 23 -6.697 -8.727 -5.241 1.00 0.00 H new ATOM 0 HA THR A 23 -9.028 -9.510 -4.257 1.00 0.00 H new ATOM 0 HB THR A 23 -8.076 -11.826 -4.072 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.797 -12.034 -4.581 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.328 -11.986 -6.416 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.754 -10.934 -6.251 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.140 -10.217 -6.472 1.00 0.00 H new ATOM 316 N GLN A 24 -6.829 -9.545 -1.801 1.00 0.00 N ATOM 317 CA GLN A 24 -6.684 -9.608 -0.352 1.00 0.00 C ATOM 318 C GLN A 24 -6.304 -8.245 0.217 1.00 0.00 C ATOM 319 O GLN A 24 -5.427 -7.564 -0.312 1.00 0.00 O ATOM 320 CB GLN A 24 -5.629 -10.647 0.032 1.00 0.00 C ATOM 321 CG GLN A 24 -6.031 -12.074 -0.303 1.00 0.00 C ATOM 322 CD GLN A 24 -5.061 -13.099 0.251 1.00 0.00 C ATOM 323 OE1 GLN A 24 -5.271 -13.649 1.333 1.00 0.00 O ATOM 324 NE2 GLN A 24 -3.990 -13.361 -0.489 1.00 0.00 N ATOM 0 H GLN A 24 -5.973 -9.306 -2.301 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.644 -9.903 0.071 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.696 -10.411 -0.480 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.433 -10.575 1.102 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.027 -12.270 0.095 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.092 -12.185 -1.386 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.856 -12.882 -1.379 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.302 -14.041 -0.167 1.00 0.00 H new ATOM 333 N ASN A 25 -6.969 -7.854 1.299 1.00 0.00 N ATOM 334 CA ASN A 25 -6.701 -6.572 1.940 1.00 0.00 C ATOM 335 C ASN A 25 -5.210 -6.404 2.218 1.00 0.00 C ATOM 336 O ASN A 25 -4.606 -5.402 1.834 1.00 0.00 O ATOM 337 CB ASN A 25 -7.490 -6.455 3.245 1.00 0.00 C ATOM 338 CG ASN A 25 -7.160 -5.187 4.009 1.00 0.00 C ATOM 339 OD1 ASN A 25 -7.669 -4.111 3.696 1.00 0.00 O ATOM 340 ND2 ASN A 25 -6.304 -5.310 5.017 1.00 0.00 N ATOM 0 H ASN A 25 -7.698 -8.407 1.750 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.018 -5.781 1.260 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.557 -6.475 3.024 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.278 -7.320 3.873 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.044 -4.492 5.568 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.907 -6.223 5.240 1.00 0.00 H new ATOM 347 N SER A 26 -4.623 -7.391 2.886 1.00 0.00 N ATOM 348 CA SER A 26 -3.204 -7.352 3.218 1.00 0.00 C ATOM 349 C SER A 26 -2.386 -6.821 2.045 1.00 0.00 C ATOM 350 O SER A 26 -1.515 -5.968 2.216 1.00 0.00 O ATOM 351 CB SER A 26 -2.711 -8.747 3.608 1.00 0.00 C ATOM 352 OG SER A 26 -3.036 -9.044 4.955 1.00 0.00 O ATOM 0 H SER A 26 -5.108 -8.228 3.208 1.00 0.00 H new ATOM 0 HA SER A 26 -3.073 -6.678 4.065 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.159 -9.492 2.950 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.632 -8.807 3.469 1.00 0.00 H new ATOM 0 HG SER A 26 -2.712 -9.941 5.180 1.00 0.00 H new ATOM 358 N HIS A 27 -2.673 -7.332 0.852 1.00 0.00 N ATOM 359 CA HIS A 27 -1.965 -6.910 -0.352 1.00 0.00 C ATOM 360 C HIS A 27 -2.142 -5.413 -0.589 1.00 0.00 C ATOM 361 O HIS A 27 -1.189 -4.712 -0.932 1.00 0.00 O ATOM 362 CB HIS A 27 -2.467 -7.693 -1.565 1.00 0.00 C ATOM 363 CG HIS A 27 -1.901 -9.076 -1.661 1.00 0.00 C ATOM 364 ND1 HIS A 27 -1.180 -9.521 -2.749 1.00 0.00 N ATOM 365 CD2 HIS A 27 -1.951 -10.116 -0.796 1.00 0.00 C ATOM 366 CE1 HIS A 27 -0.813 -10.774 -2.550 1.00 0.00 C ATOM 367 NE2 HIS A 27 -1.268 -11.159 -1.371 1.00 0.00 N ATOM 0 H HIS A 27 -3.391 -8.039 0.693 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.904 -7.115 -0.211 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.554 -7.756 -1.522 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.216 -7.143 -2.472 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.438 -10.124 0.168 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.239 -11.381 -3.235 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -1.134 -12.081 -0.956 1.00 0.00 H new ATOM 375 N LEU A 28 -3.366 -4.931 -0.405 1.00 0.00 N ATOM 376 CA LEU A 28 -3.668 -3.517 -0.599 1.00 0.00 C ATOM 377 C LEU A 28 -2.984 -2.663 0.464 1.00 0.00 C ATOM 378 O LEU A 28 -2.307 -1.685 0.148 1.00 0.00 O ATOM 379 CB LEU A 28 -5.180 -3.288 -0.559 1.00 0.00 C ATOM 380 CG LEU A 28 -5.635 -1.835 -0.413 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.163 -1.006 -1.598 1.00 0.00 C ATOM 382 CD2 LEU A 28 -7.149 -1.762 -0.278 1.00 0.00 C ATOM 0 H LEU A 28 -4.165 -5.498 -0.122 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.288 -3.220 -1.576 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.613 -3.693 -1.474 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.593 -3.862 0.271 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.189 -1.424 0.492 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.496 0.025 -1.477 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.075 -1.032 -1.650 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.580 -1.416 -2.518 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.455 -0.721 -0.175 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.615 -2.191 -1.165 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.463 -2.321 0.603 1.00 0.00 H new ATOM 394 N ALA A 29 -3.166 -3.040 1.725 1.00 0.00 N ATOM 395 CA ALA A 29 -2.563 -2.311 2.835 1.00 0.00 C ATOM 396 C ALA A 29 -1.086 -2.037 2.574 1.00 0.00 C ATOM 397 O ALA A 29 -0.621 -0.906 2.712 1.00 0.00 O ATOM 398 CB ALA A 29 -2.737 -3.087 4.132 1.00 0.00 C ATOM 0 H ALA A 29 -3.726 -3.846 2.004 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.072 -1.352 2.927 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.282 -2.531 4.952 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.799 -3.226 4.333 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.254 -4.060 4.041 1.00 0.00 H new ATOM 404 N ARG A 30 -0.353 -3.080 2.197 1.00 0.00 N ATOM 405 CA ARG A 30 1.073 -2.951 1.919 1.00 0.00 C ATOM 406 C ARG A 30 1.312 -2.040 0.718 1.00 0.00 C ATOM 407 O ARG A 30 2.315 -1.328 0.656 1.00 0.00 O ATOM 408 CB ARG A 30 1.690 -4.327 1.660 1.00 0.00 C ATOM 409 CG ARG A 30 1.068 -5.061 0.483 1.00 0.00 C ATOM 410 CD ARG A 30 1.945 -6.215 0.020 1.00 0.00 C ATOM 411 NE ARG A 30 2.953 -5.784 -0.945 1.00 0.00 N ATOM 412 CZ ARG A 30 3.573 -6.611 -1.778 1.00 0.00 C ATOM 413 NH1 ARG A 30 3.291 -7.907 -1.764 1.00 0.00 N ATOM 414 NH2 ARG A 30 4.479 -6.144 -2.627 1.00 0.00 N ATOM 0 H ARG A 30 -0.723 -4.023 2.077 1.00 0.00 H new ATOM 0 HA ARG A 30 1.550 -2.505 2.792 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.759 -4.209 1.480 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.583 -4.938 2.556 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.086 -5.440 0.767 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.915 -4.365 -0.342 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.438 -6.664 0.882 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.320 -6.987 -0.429 1.00 0.00 H new ATOM 0 HE ARG A 30 3.194 -4.793 -0.981 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.596 -8.271 -1.112 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.769 -8.540 -2.405 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.700 -5.148 -2.640 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.955 -6.781 -3.266 1.00 0.00 H new ATOM 428 N HIS A 31 0.385 -2.069 -0.234 1.00 0.00 N ATOM 429 CA HIS A 31 0.495 -1.246 -1.433 1.00 0.00 C ATOM 430 C HIS A 31 0.340 0.233 -1.093 1.00 0.00 C ATOM 431 O HIS A 31 1.195 1.052 -1.433 1.00 0.00 O ATOM 432 CB HIS A 31 -0.560 -1.659 -2.460 1.00 0.00 C ATOM 433 CG HIS A 31 -1.020 -0.532 -3.332 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.395 -0.191 -4.513 1.00 0.00 N ATOM 435 CD2 HIS A 31 -2.051 0.334 -3.191 1.00 0.00 C ATOM 436 CE1 HIS A 31 -1.022 0.836 -5.060 1.00 0.00 C ATOM 437 NE2 HIS A 31 -2.031 1.173 -4.277 1.00 0.00 N ATOM 0 H HIS A 31 -0.450 -2.653 -0.198 1.00 0.00 H new ATOM 0 HA HIS A 31 1.486 -1.400 -1.860 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.153 -2.451 -3.089 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.420 -2.077 -1.937 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.423 -0.658 -4.903 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.758 0.360 -2.375 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.755 1.318 -5.989 1.00 0.00 H new ATOM 445 N ARG A 32 -0.757 0.569 -0.421 1.00 0.00 N ATOM 446 CA ARG A 32 -1.025 1.950 -0.037 1.00 0.00 C ATOM 447 C ARG A 32 0.259 2.654 0.393 1.00 0.00 C ATOM 448 O ARG A 32 0.370 3.875 0.298 1.00 0.00 O ATOM 449 CB ARG A 32 -2.049 1.996 1.098 1.00 0.00 C ATOM 450 CG ARG A 32 -3.402 1.415 0.722 1.00 0.00 C ATOM 451 CD ARG A 32 -4.410 1.572 1.850 1.00 0.00 C ATOM 452 NE ARG A 32 -4.649 2.974 2.179 1.00 0.00 N ATOM 453 CZ ARG A 32 -3.888 3.674 3.013 1.00 0.00 C ATOM 454 NH1 ARG A 32 -2.844 3.105 3.599 1.00 0.00 N ATOM 455 NH2 ARG A 32 -4.170 4.947 3.262 1.00 0.00 N ATOM 0 H ARG A 32 -1.474 -0.096 -0.131 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.431 2.470 -0.905 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.654 1.450 1.955 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.183 3.031 1.414 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.776 1.912 -0.173 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.290 0.359 0.477 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.351 1.101 1.564 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.048 1.049 2.735 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.444 3.442 1.744 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.623 2.127 3.410 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.261 3.645 4.239 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.972 5.389 2.813 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.585 5.483 3.903 1.00 0.00 H new ATOM 469 N GLY A 33 1.226 1.873 0.866 1.00 0.00 N ATOM 470 CA GLY A 33 2.488 2.439 1.304 1.00 0.00 C ATOM 471 C GLY A 33 3.168 3.250 0.218 1.00 0.00 C ATOM 472 O GLY A 33 3.661 4.349 0.472 1.00 0.00 O ATOM 0 H GLY A 33 1.158 0.859 0.953 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.316 3.074 2.173 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.152 1.635 1.623 1.00 0.00 H new ATOM 476 N ILE A 34 3.195 2.707 -0.994 1.00 0.00 N ATOM 477 CA ILE A 34 3.820 3.387 -2.122 1.00 0.00 C ATOM 478 C ILE A 34 3.368 4.841 -2.205 1.00 0.00 C ATOM 479 O ILE A 34 4.045 5.680 -2.799 1.00 0.00 O ATOM 480 CB ILE A 34 3.498 2.683 -3.453 1.00 0.00 C ATOM 481 CG1 ILE A 34 2.016 2.847 -3.796 1.00 0.00 C ATOM 482 CG2 ILE A 34 3.870 1.210 -3.377 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.740 2.883 -5.283 1.00 0.00 C ATOM 0 H ILE A 34 2.791 1.798 -1.220 1.00 0.00 H new ATOM 0 HA ILE A 34 4.897 3.353 -1.955 1.00 0.00 H new ATOM 0 HB ILE A 34 4.088 3.146 -4.244 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.455 2.025 -3.350 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.646 3.767 -3.344 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.636 0.726 -4.325 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.937 1.114 -3.174 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.304 0.733 -2.577 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.670 3.001 -5.452 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.273 3.721 -5.732 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.079 1.952 -5.739 1.00 0.00 H new ATOM 495 N HIS A 35 2.218 5.133 -1.605 1.00 0.00 N ATOM 496 CA HIS A 35 1.675 6.487 -1.610 1.00 0.00 C ATOM 497 C HIS A 35 2.309 7.330 -0.507 1.00 0.00 C ATOM 498 O HIS A 35 2.835 8.413 -0.763 1.00 0.00 O ATOM 499 CB HIS A 35 0.157 6.451 -1.432 1.00 0.00 C ATOM 500 CG HIS A 35 -0.558 5.735 -2.536 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.315 5.976 -3.871 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.514 4.777 -2.496 1.00 0.00 C ATOM 503 CE1 HIS A 35 -1.092 5.199 -4.605 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.829 4.461 -3.795 1.00 0.00 N ATOM 0 H HIS A 35 1.644 4.450 -1.109 1.00 0.00 H new ATOM 0 HA HIS A 35 1.909 6.943 -2.572 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.078 5.967 -0.484 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.218 7.473 -1.370 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.359 6.649 -4.236 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.948 4.342 -1.608 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.120 5.172 -5.684 1.00 0.00 H new ATOM 512 N THR A 36 2.254 6.826 0.722 1.00 0.00 N ATOM 513 CA THR A 36 2.820 7.533 1.864 1.00 0.00 C ATOM 514 C THR A 36 4.331 7.681 1.725 1.00 0.00 C ATOM 515 O THR A 36 4.960 6.996 0.920 1.00 0.00 O ATOM 516 CB THR A 36 2.506 6.807 3.186 1.00 0.00 C ATOM 517 OG1 THR A 36 2.811 5.413 3.063 1.00 0.00 O ATOM 518 CG2 THR A 36 1.043 6.980 3.564 1.00 0.00 C ATOM 0 H THR A 36 1.823 5.931 0.952 1.00 0.00 H new ATOM 0 HA THR A 36 2.361 8.521 1.883 1.00 0.00 H new ATOM 0 HB THR A 36 3.122 7.245 3.971 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.226 5.245 2.191 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.845 6.459 4.501 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.821 8.040 3.685 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.413 6.565 2.778 1.00 0.00 H new ATOM 526 N GLY A 37 4.908 8.580 2.516 1.00 0.00 N ATOM 527 CA GLY A 37 6.342 8.801 2.466 1.00 0.00 C ATOM 528 C GLY A 37 6.714 10.001 1.617 1.00 0.00 C ATOM 529 O GLY A 37 7.629 9.929 0.798 1.00 0.00 O ATOM 0 H GLY A 37 4.408 9.159 3.191 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.720 8.945 3.478 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.830 7.912 2.067 1.00 0.00 H new ATOM 533 N GLU A 38 6.001 11.106 1.812 1.00 0.00 N ATOM 534 CA GLU A 38 6.261 12.325 1.055 1.00 0.00 C ATOM 535 C GLU A 38 6.654 11.999 -0.383 1.00 0.00 C ATOM 536 O GLU A 38 7.621 12.546 -0.914 1.00 0.00 O ATOM 537 CB GLU A 38 7.367 13.142 1.725 1.00 0.00 C ATOM 538 CG GLU A 38 6.906 13.891 2.964 1.00 0.00 C ATOM 539 CD GLU A 38 8.054 14.524 3.725 1.00 0.00 C ATOM 540 OE1 GLU A 38 8.479 15.634 3.343 1.00 0.00 O ATOM 541 OE2 GLU A 38 8.528 13.908 4.703 1.00 0.00 O ATOM 0 H GLU A 38 5.240 11.182 2.487 1.00 0.00 H new ATOM 0 HA GLU A 38 5.344 12.914 1.038 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.185 12.475 1.997 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.765 13.858 1.005 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.197 14.666 2.672 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.374 13.204 3.622 1.00 0.00 H new ATOM 548 N LYS A 39 5.898 11.104 -1.009 1.00 0.00 N ATOM 549 CA LYS A 39 6.164 10.704 -2.385 1.00 0.00 C ATOM 550 C LYS A 39 5.131 11.301 -3.335 1.00 0.00 C ATOM 551 O LYS A 39 3.951 11.428 -3.007 1.00 0.00 O ATOM 552 CB LYS A 39 6.161 9.178 -2.505 1.00 0.00 C ATOM 553 CG LYS A 39 7.508 8.542 -2.207 1.00 0.00 C ATOM 554 CD LYS A 39 8.398 8.517 -3.438 1.00 0.00 C ATOM 555 CE LYS A 39 9.671 7.723 -3.190 1.00 0.00 C ATOM 556 NZ LYS A 39 10.724 8.550 -2.539 1.00 0.00 N ATOM 0 H LYS A 39 5.095 10.641 -0.584 1.00 0.00 H new ATOM 0 HA LYS A 39 7.148 11.082 -2.662 1.00 0.00 H new ATOM 0 HB2 LYS A 39 5.417 8.770 -1.822 1.00 0.00 H new ATOM 0 HB3 LYS A 39 5.853 8.902 -3.514 1.00 0.00 H new ATOM 0 HG2 LYS A 39 8.004 9.095 -1.410 1.00 0.00 H new ATOM 0 HG3 LYS A 39 7.359 7.525 -1.844 1.00 0.00 H new ATOM 0 HD2 LYS A 39 7.852 8.079 -4.274 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.654 9.537 -3.724 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.445 6.862 -2.561 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.047 7.336 -4.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.575 7.972 -2.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.959 9.358 -3.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.375 8.899 -1.624 1.00 0.00 H new ATOM 570 N PRO A 40 5.582 11.675 -4.542 1.00 0.00 N ATOM 571 CA PRO A 40 4.711 12.262 -5.565 1.00 0.00 C ATOM 572 C PRO A 40 3.726 11.250 -6.138 1.00 0.00 C ATOM 573 O PRO A 40 4.070 10.468 -7.024 1.00 0.00 O ATOM 574 CB PRO A 40 5.694 12.723 -6.645 1.00 0.00 C ATOM 575 CG PRO A 40 6.884 11.844 -6.473 1.00 0.00 C ATOM 576 CD PRO A 40 6.976 11.552 -5.001 1.00 0.00 C ATOM 0 HA PRO A 40 4.092 13.064 -5.162 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.265 12.618 -7.642 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.956 13.774 -6.520 1.00 0.00 H new ATOM 0 HG2 PRO A 40 6.775 10.924 -7.047 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.788 12.337 -6.830 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.375 10.555 -4.813 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.631 12.259 -4.491 1.00 0.00 H new ATOM 584 N SER A 41 2.499 11.271 -5.628 1.00 0.00 N ATOM 585 CA SER A 41 1.464 10.352 -6.087 1.00 0.00 C ATOM 586 C SER A 41 0.279 11.117 -6.671 1.00 0.00 C ATOM 587 O SER A 41 -0.068 12.199 -6.201 1.00 0.00 O ATOM 588 CB SER A 41 0.993 9.463 -4.935 1.00 0.00 C ATOM 589 OG SER A 41 0.582 10.241 -3.824 1.00 0.00 O ATOM 0 H SER A 41 2.197 11.915 -4.897 1.00 0.00 H new ATOM 0 HA SER A 41 1.891 9.724 -6.869 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.166 8.837 -5.270 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.799 8.793 -4.635 1.00 0.00 H new ATOM 0 HG SER A 41 0.284 9.649 -3.102 1.00 0.00 H new ATOM 595 N GLY A 42 -0.338 10.543 -7.699 1.00 0.00 N ATOM 596 CA GLY A 42 -1.477 11.183 -8.331 1.00 0.00 C ATOM 597 C GLY A 42 -1.067 12.294 -9.277 1.00 0.00 C ATOM 598 O GLY A 42 -1.340 13.471 -9.042 1.00 0.00 O ATOM 0 H GLY A 42 -0.070 9.647 -8.105 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.051 10.436 -8.880 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.134 11.589 -7.562 1.00 0.00 H new ATOM 602 N PRO A 43 -0.392 11.923 -10.375 1.00 0.00 N ATOM 603 CA PRO A 43 0.072 12.882 -11.382 1.00 0.00 C ATOM 604 C PRO A 43 -1.078 13.492 -12.175 1.00 0.00 C ATOM 605 O PRO A 43 -1.073 14.686 -12.476 1.00 0.00 O ATOM 606 CB PRO A 43 0.962 12.035 -12.295 1.00 0.00 C ATOM 607 CG PRO A 43 0.450 10.645 -12.140 1.00 0.00 C ATOM 608 CD PRO A 43 -0.032 10.537 -10.720 1.00 0.00 C ATOM 0 HA PRO A 43 0.586 13.730 -10.930 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.897 12.368 -13.331 1.00 0.00 H new ATOM 0 HB3 PRO A 43 2.010 12.106 -12.003 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.359 10.447 -12.843 1.00 0.00 H new ATOM 0 HG3 PRO A 43 1.234 9.915 -12.342 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -0.888 9.867 -10.636 1.00 0.00 H new ATOM 0 HD3 PRO A 43 0.744 10.147 -10.061 1.00 0.00 H new ATOM 616 N SER A 44 -2.063 12.665 -12.512 1.00 0.00 N ATOM 617 CA SER A 44 -3.219 13.123 -13.274 1.00 0.00 C ATOM 618 C SER A 44 -4.364 12.119 -13.180 1.00 0.00 C ATOM 619 O SER A 44 -4.151 10.944 -12.883 1.00 0.00 O ATOM 620 CB SER A 44 -2.836 13.343 -14.738 1.00 0.00 C ATOM 621 OG SER A 44 -3.987 13.545 -15.541 1.00 0.00 O ATOM 0 H SER A 44 -2.083 11.675 -12.269 1.00 0.00 H new ATOM 0 HA SER A 44 -3.553 14.069 -12.848 1.00 0.00 H new ATOM 0 HB2 SER A 44 -2.176 14.207 -14.819 1.00 0.00 H new ATOM 0 HB3 SER A 44 -2.279 12.481 -15.105 1.00 0.00 H new ATOM 0 HG SER A 44 -3.716 13.685 -16.472 1.00 0.00 H new ATOM 627 N SER A 45 -5.580 12.592 -13.435 1.00 0.00 N ATOM 628 CA SER A 45 -6.760 11.738 -13.377 1.00 0.00 C ATOM 629 C SER A 45 -7.694 12.019 -14.550 1.00 0.00 C ATOM 630 O SER A 45 -7.554 13.028 -15.240 1.00 0.00 O ATOM 631 CB SER A 45 -7.504 11.949 -12.056 1.00 0.00 C ATOM 632 OG SER A 45 -8.043 13.257 -11.979 1.00 0.00 O ATOM 0 H SER A 45 -5.773 13.562 -13.684 1.00 0.00 H new ATOM 0 HA SER A 45 -6.430 10.701 -13.439 1.00 0.00 H new ATOM 0 HB2 SER A 45 -8.305 11.216 -11.965 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.824 11.783 -11.221 1.00 0.00 H new ATOM 0 HG SER A 45 -8.515 13.367 -11.127 1.00 0.00 H new ATOM 638 N GLY A 46 -8.647 11.119 -14.769 1.00 0.00 N ATOM 639 CA GLY A 46 -9.590 11.287 -15.860 1.00 0.00 C ATOM 640 C GLY A 46 -10.679 10.234 -15.852 1.00 0.00 C ATOM 641 O GLY A 46 -10.649 9.335 -16.691 1.00 0.00 O ATOM 0 H GLY A 46 -8.783 10.276 -14.211 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -10.044 12.276 -15.794 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -9.055 11.244 -16.809 1.00 0.00 H new TER 645 GLY A 46 HETATM 646 ZN ZN A 201 -2.971 3.011 -4.246 1.00 0.00 ZN