USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 311 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 180:sc= -0.178 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.00183 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS :FLIP no HD1:sc= -3.68 F(o=-4.7!,f=-3.7) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN :FLIP amide:sc= 0.683 F(o=-0.039,f=0.68) USER MOD Single : A 20 LYS NZ :NH3+ 170:sc=-0.000431 (180deg=-0.0887) USER MOD Single : A 21 SER OG : rot -37:sc= -1.62 USER MOD Single : A 24 GLN : amide:sc= -0.119 K(o=-0.12,f=-2.3) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.961 K(o=-0.96,f=-2!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -1.1 X(o=-1.1,f=-0.93) USER MOD Single : A 36 THR OG1 : rot 43:sc= -0.245 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 58:sc= 0.458 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.043 -26.625 -3.959 1.00 0.00 N ATOM 2 CA GLY A 1 8.598 -25.253 -4.109 1.00 0.00 C ATOM 3 C GLY A 1 7.087 -25.132 -4.129 1.00 0.00 C ATOM 4 O GLY A 1 6.410 -25.570 -3.199 1.00 0.00 O ATOM 0 H1 GLY A 1 10.083 -26.654 -3.951 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.679 -27.012 -3.065 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.687 -27.194 -4.753 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.997 -24.654 -3.290 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.005 -24.841 -5.033 1.00 0.00 H new ATOM 8 N SER A 2 6.557 -24.536 -5.192 1.00 0.00 N ATOM 9 CA SER A 2 5.116 -24.354 -5.328 1.00 0.00 C ATOM 10 C SER A 2 4.484 -24.003 -3.984 1.00 0.00 C ATOM 11 O SER A 2 3.420 -24.512 -3.634 1.00 0.00 O ATOM 12 CB SER A 2 4.471 -25.622 -5.891 1.00 0.00 C ATOM 13 OG SER A 2 4.784 -26.751 -5.093 1.00 0.00 O ATOM 0 H SER A 2 7.104 -24.171 -5.972 1.00 0.00 H new ATOM 0 HA SER A 2 4.943 -23.529 -6.019 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.390 -25.494 -5.937 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.816 -25.787 -6.912 1.00 0.00 H new ATOM 0 HG SER A 2 4.359 -27.548 -5.473 1.00 0.00 H new ATOM 19 N SER A 3 5.149 -23.128 -3.235 1.00 0.00 N ATOM 20 CA SER A 3 4.656 -22.711 -1.928 1.00 0.00 C ATOM 21 C SER A 3 3.540 -21.680 -2.072 1.00 0.00 C ATOM 22 O SER A 3 3.435 -21.001 -3.093 1.00 0.00 O ATOM 23 CB SER A 3 5.797 -22.130 -1.091 1.00 0.00 C ATOM 24 OG SER A 3 6.112 -20.811 -1.503 1.00 0.00 O ATOM 0 H SER A 3 6.030 -22.695 -3.511 1.00 0.00 H new ATOM 0 HA SER A 3 4.254 -23.588 -1.422 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.515 -22.128 -0.038 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.679 -22.764 -1.183 1.00 0.00 H new ATOM 0 HG SER A 3 6.843 -20.462 -0.951 1.00 0.00 H new ATOM 30 N GLY A 4 2.707 -21.570 -1.042 1.00 0.00 N ATOM 31 CA GLY A 4 1.610 -20.621 -1.072 1.00 0.00 C ATOM 32 C GLY A 4 0.827 -20.599 0.225 1.00 0.00 C ATOM 33 O GLY A 4 0.155 -21.571 0.570 1.00 0.00 O ATOM 0 H GLY A 4 2.773 -22.122 -0.187 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.002 -19.624 -1.273 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.939 -20.872 -1.894 1.00 0.00 H new ATOM 37 N SER A 5 0.913 -19.486 0.947 1.00 0.00 N ATOM 38 CA SER A 5 0.211 -19.343 2.217 1.00 0.00 C ATOM 39 C SER A 5 -1.064 -18.523 2.044 1.00 0.00 C ATOM 40 O SER A 5 -1.125 -17.617 1.212 1.00 0.00 O ATOM 41 CB SER A 5 1.120 -18.679 3.254 1.00 0.00 C ATOM 42 OG SER A 5 2.316 -19.418 3.431 1.00 0.00 O ATOM 0 H SER A 5 1.462 -18.671 0.674 1.00 0.00 H new ATOM 0 HA SER A 5 -0.062 -20.339 2.567 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.359 -17.664 2.936 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.594 -18.599 4.205 1.00 0.00 H new ATOM 0 HG SER A 5 2.880 -18.972 4.097 1.00 0.00 H new ATOM 48 N SER A 6 -2.082 -18.849 2.835 1.00 0.00 N ATOM 49 CA SER A 6 -3.358 -18.146 2.767 1.00 0.00 C ATOM 50 C SER A 6 -3.331 -16.886 3.626 1.00 0.00 C ATOM 51 O SER A 6 -2.356 -16.622 4.329 1.00 0.00 O ATOM 52 CB SER A 6 -4.494 -19.064 3.222 1.00 0.00 C ATOM 53 OG SER A 6 -4.201 -19.654 4.477 1.00 0.00 O ATOM 0 H SER A 6 -2.048 -19.595 3.530 1.00 0.00 H new ATOM 0 HA SER A 6 -3.529 -17.854 1.731 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.421 -18.494 3.292 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.655 -19.844 2.478 1.00 0.00 H new ATOM 0 HG SER A 6 -4.943 -20.235 4.747 1.00 0.00 H new ATOM 59 N GLY A 7 -4.410 -16.112 3.564 1.00 0.00 N ATOM 60 CA GLY A 7 -4.490 -14.889 4.341 1.00 0.00 C ATOM 61 C GLY A 7 -4.634 -13.657 3.469 1.00 0.00 C ATOM 62 O GLY A 7 -5.742 -13.159 3.263 1.00 0.00 O ATOM 0 H GLY A 7 -5.230 -16.310 2.990 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.339 -14.950 5.022 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.595 -14.793 4.955 1.00 0.00 H new ATOM 66 N THR A 8 -3.512 -13.161 2.957 1.00 0.00 N ATOM 67 CA THR A 8 -3.517 -11.979 2.106 1.00 0.00 C ATOM 68 C THR A 8 -4.515 -12.128 0.963 1.00 0.00 C ATOM 69 O THR A 8 -4.525 -13.140 0.263 1.00 0.00 O ATOM 70 CB THR A 8 -2.120 -11.702 1.519 1.00 0.00 C ATOM 71 OG1 THR A 8 -1.164 -11.562 2.576 1.00 0.00 O ATOM 72 CG2 THR A 8 -2.130 -10.442 0.667 1.00 0.00 C ATOM 0 H THR A 8 -2.587 -13.561 3.118 1.00 0.00 H new ATOM 0 HA THR A 8 -3.811 -11.139 2.735 1.00 0.00 H new ATOM 0 HB THR A 8 -1.842 -12.546 0.887 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.278 -11.388 2.195 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.132 -10.268 0.264 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.837 -10.563 -0.154 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.428 -9.591 1.280 1.00 0.00 H new ATOM 80 N GLY A 9 -5.354 -11.113 0.779 1.00 0.00 N ATOM 81 CA GLY A 9 -6.344 -11.152 -0.282 1.00 0.00 C ATOM 82 C GLY A 9 -5.787 -10.683 -1.612 1.00 0.00 C ATOM 83 O GLY A 9 -4.573 -10.647 -1.805 1.00 0.00 O ATOM 0 H GLY A 9 -5.366 -10.265 1.345 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.719 -12.170 -0.387 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.193 -10.526 -0.006 1.00 0.00 H new ATOM 87 N GLU A 10 -6.678 -10.326 -2.531 1.00 0.00 N ATOM 88 CA GLU A 10 -6.268 -9.861 -3.851 1.00 0.00 C ATOM 89 C GLU A 10 -7.194 -8.756 -4.350 1.00 0.00 C ATOM 90 O GLU A 10 -8.387 -8.745 -4.044 1.00 0.00 O ATOM 91 CB GLU A 10 -6.260 -11.023 -4.846 1.00 0.00 C ATOM 92 CG GLU A 10 -4.942 -11.777 -4.891 1.00 0.00 C ATOM 93 CD GLU A 10 -3.959 -11.175 -5.877 1.00 0.00 C ATOM 94 OE1 GLU A 10 -4.410 -10.529 -6.845 1.00 0.00 O ATOM 95 OE2 GLU A 10 -2.739 -11.351 -5.679 1.00 0.00 O ATOM 0 H GLU A 10 -7.687 -10.350 -2.386 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.259 -9.456 -3.768 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.058 -11.718 -4.586 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.484 -10.639 -5.841 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.496 -11.782 -3.896 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.131 -12.816 -5.161 1.00 0.00 H new ATOM 102 N ARG A 11 -6.636 -7.827 -5.120 1.00 0.00 N ATOM 103 CA ARG A 11 -7.411 -6.716 -5.660 1.00 0.00 C ATOM 104 C ARG A 11 -7.254 -6.630 -7.175 1.00 0.00 C ATOM 105 O ARG A 11 -6.196 -6.924 -7.732 1.00 0.00 O ATOM 106 CB ARG A 11 -6.972 -5.400 -5.016 1.00 0.00 C ATOM 107 CG ARG A 11 -7.262 -5.325 -3.525 1.00 0.00 C ATOM 108 CD ARG A 11 -6.295 -6.185 -2.727 1.00 0.00 C ATOM 109 NE ARG A 11 -6.058 -5.645 -1.390 1.00 0.00 N ATOM 110 CZ ARG A 11 -5.616 -6.374 -0.371 1.00 0.00 C ATOM 111 NH1 ARG A 11 -5.365 -7.665 -0.535 1.00 0.00 N ATOM 112 NH2 ARG A 11 -5.425 -5.810 0.815 1.00 0.00 N ATOM 0 H ARG A 11 -5.651 -7.822 -5.384 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.462 -6.893 -5.430 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.902 -5.266 -5.177 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.476 -4.574 -5.518 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.191 -4.290 -3.191 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.284 -5.652 -3.335 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.693 -7.196 -2.644 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.348 -6.258 -3.262 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.242 -4.654 -1.230 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.511 -8.101 -1.445 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.026 -8.222 0.249 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.618 -4.817 0.944 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.086 -6.370 1.597 1.00 0.00 H new ATOM 126 N PRO A 12 -8.332 -6.218 -7.860 1.00 0.00 N ATOM 127 CA PRO A 12 -8.339 -6.084 -9.319 1.00 0.00 C ATOM 128 C PRO A 12 -7.470 -4.926 -9.799 1.00 0.00 C ATOM 129 O PRO A 12 -7.349 -4.684 -11.001 1.00 0.00 O ATOM 130 CB PRO A 12 -9.811 -5.818 -9.644 1.00 0.00 C ATOM 131 CG PRO A 12 -10.369 -5.214 -8.402 1.00 0.00 C ATOM 132 CD PRO A 12 -9.626 -5.851 -7.261 1.00 0.00 C ATOM 0 HA PRO A 12 -7.933 -6.968 -9.811 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.913 -5.143 -10.493 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.332 -6.739 -9.905 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.234 -4.132 -8.400 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.440 -5.402 -8.324 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.501 -5.160 -6.427 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.153 -6.724 -6.876 1.00 0.00 H new ATOM 140 N HIS A 13 -6.866 -4.214 -8.853 1.00 0.00 N ATOM 141 CA HIS A 13 -6.006 -3.082 -9.181 1.00 0.00 C ATOM 142 C HIS A 13 -4.596 -3.296 -8.641 1.00 0.00 C ATOM 143 O HIS A 13 -4.273 -2.872 -7.531 1.00 0.00 O ATOM 144 CB HIS A 13 -6.592 -1.789 -8.611 1.00 0.00 C ATOM 145 CG HIS A 13 -8.060 -1.635 -8.863 1.00 0.00 C ATOM 146 ND1 HIS A 13 -9.130 -2.043 -8.142 1.00 0.00 N flip ATOM 147 CD2 HIS A 13 -8.570 -0.995 -9.973 1.00 0.00 C flip ATOM 148 CE1 HIS A 13 -10.255 -1.645 -8.821 1.00 0.00 C flip ATOM 149 NE2 HIS A 13 -9.890 -1.015 -9.923 1.00 0.00 N flip ATOM 0 H HIS A 13 -6.956 -4.400 -7.854 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.951 -3.001 -10.267 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.411 -1.761 -7.536 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.066 -0.939 -9.045 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.982 -0.547 -10.760 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.273 -1.819 -8.505 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.520 -0.613 -10.617 1.00 0.00 H new ATOM 157 N LYS A 14 -3.759 -3.958 -9.432 1.00 0.00 N ATOM 158 CA LYS A 14 -2.382 -4.230 -9.036 1.00 0.00 C ATOM 159 C LYS A 14 -1.434 -3.180 -9.607 1.00 0.00 C ATOM 160 O LYS A 14 -1.542 -2.801 -10.773 1.00 0.00 O ATOM 161 CB LYS A 14 -1.960 -5.623 -9.506 1.00 0.00 C ATOM 162 CG LYS A 14 -0.486 -5.918 -9.287 1.00 0.00 C ATOM 163 CD LYS A 14 -0.041 -7.145 -10.064 1.00 0.00 C ATOM 164 CE LYS A 14 1.472 -7.190 -10.218 1.00 0.00 C ATOM 165 NZ LYS A 14 1.932 -8.482 -10.798 1.00 0.00 N ATOM 0 H LYS A 14 -4.011 -4.317 -10.353 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.329 -4.189 -7.948 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.554 -6.370 -8.979 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.188 -5.724 -10.567 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.108 -5.057 -9.594 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.299 -6.072 -8.224 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.382 -8.045 -9.552 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.508 -7.142 -11.049 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.797 -6.369 -10.857 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.941 -7.041 -9.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.968 -8.473 -10.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.645 -9.264 -10.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.505 -8.612 -11.737 1.00 0.00 H new ATOM 179 N CYS A 15 -0.506 -2.715 -8.778 1.00 0.00 N ATOM 180 CA CYS A 15 0.462 -1.709 -9.200 1.00 0.00 C ATOM 181 C CYS A 15 1.378 -2.260 -10.289 1.00 0.00 C ATOM 182 O CYS A 15 1.958 -3.335 -10.142 1.00 0.00 O ATOM 183 CB CYS A 15 1.296 -1.241 -8.006 1.00 0.00 C ATOM 184 SG CYS A 15 2.439 0.126 -8.387 1.00 0.00 S ATOM 0 H CYS A 15 -0.403 -3.019 -7.810 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.087 -0.860 -9.606 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.624 -0.926 -7.208 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.871 -2.085 -7.625 1.00 0.00 H new ATOM 189 N ASN A 16 1.503 -1.514 -11.382 1.00 0.00 N ATOM 190 CA ASN A 16 2.348 -1.927 -12.497 1.00 0.00 C ATOM 191 C ASN A 16 3.769 -1.398 -12.328 1.00 0.00 C ATOM 192 O ASN A 16 4.516 -1.277 -13.298 1.00 0.00 O ATOM 193 CB ASN A 16 1.761 -1.432 -13.820 1.00 0.00 C ATOM 194 CG ASN A 16 2.094 -2.350 -14.980 1.00 0.00 C ATOM 195 OD1 ASN A 16 1.095 -3.083 -15.460 1.00 0.00 O flip ATOM 196 ND2 ASN A 16 3.235 -2.401 -15.439 1.00 0.00 N flip ATOM 0 H ASN A 16 1.030 -0.621 -11.519 1.00 0.00 H new ATOM 0 HA ASN A 16 2.384 -3.016 -12.509 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.678 -1.349 -13.725 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.140 -0.432 -14.031 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.972 -1.820 -15.039 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.444 -3.024 -16.219 1.00 0.00 H new ATOM 203 N GLU A 17 4.134 -1.084 -11.088 1.00 0.00 N ATOM 204 CA GLU A 17 5.465 -0.567 -10.793 1.00 0.00 C ATOM 205 C GLU A 17 6.187 -1.464 -9.791 1.00 0.00 C ATOM 206 O GLU A 17 7.370 -1.767 -9.951 1.00 0.00 O ATOM 207 CB GLU A 17 5.373 0.858 -10.244 1.00 0.00 C ATOM 208 CG GLU A 17 4.822 1.861 -11.244 1.00 0.00 C ATOM 209 CD GLU A 17 5.875 2.354 -12.217 1.00 0.00 C ATOM 210 OE1 GLU A 17 7.068 2.357 -11.847 1.00 0.00 O ATOM 211 OE2 GLU A 17 5.508 2.736 -13.347 1.00 0.00 O ATOM 0 H GLU A 17 3.527 -1.179 -10.273 1.00 0.00 H new ATOM 0 HA GLU A 17 6.036 -0.555 -11.721 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.739 0.856 -9.357 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.365 1.181 -9.927 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.005 1.402 -11.801 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.403 2.712 -10.706 1.00 0.00 H new ATOM 218 N CYS A 18 5.466 -1.885 -8.757 1.00 0.00 N ATOM 219 CA CYS A 18 6.036 -2.745 -7.727 1.00 0.00 C ATOM 220 C CYS A 18 5.244 -4.044 -7.604 1.00 0.00 C ATOM 221 O CYS A 18 5.815 -5.134 -7.600 1.00 0.00 O ATOM 222 CB CYS A 18 6.058 -2.019 -6.381 1.00 0.00 C ATOM 223 SG CYS A 18 4.435 -1.382 -5.853 1.00 0.00 S ATOM 0 H CYS A 18 4.486 -1.644 -8.610 1.00 0.00 H new ATOM 0 HA CYS A 18 7.058 -2.989 -8.017 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.434 -2.701 -5.619 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.761 -1.188 -6.440 1.00 0.00 H new ATOM 228 N GLY A 19 3.924 -3.919 -7.505 1.00 0.00 N ATOM 229 CA GLY A 19 3.075 -5.089 -7.384 1.00 0.00 C ATOM 230 C GLY A 19 1.941 -4.884 -6.399 1.00 0.00 C ATOM 231 O GLY A 19 0.954 -5.619 -6.413 1.00 0.00 O ATOM 0 H GLY A 19 3.428 -3.028 -7.506 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.662 -5.337 -8.362 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.678 -5.940 -7.067 1.00 0.00 H new ATOM 235 N LYS A 20 2.082 -3.881 -5.538 1.00 0.00 N ATOM 236 CA LYS A 20 1.063 -3.580 -4.540 1.00 0.00 C ATOM 237 C LYS A 20 -0.286 -3.318 -5.202 1.00 0.00 C ATOM 238 O LYS A 20 -0.386 -2.522 -6.135 1.00 0.00 O ATOM 239 CB LYS A 20 1.479 -2.365 -3.707 1.00 0.00 C ATOM 240 CG LYS A 20 2.284 -2.723 -2.469 1.00 0.00 C ATOM 241 CD LYS A 20 2.822 -1.483 -1.777 1.00 0.00 C ATOM 242 CE LYS A 20 3.740 -1.845 -0.619 1.00 0.00 C ATOM 243 NZ LYS A 20 5.034 -2.411 -1.093 1.00 0.00 N ATOM 0 H LYS A 20 2.893 -3.263 -5.512 1.00 0.00 H new ATOM 0 HA LYS A 20 0.964 -4.446 -3.885 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.067 -1.692 -4.330 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.585 -1.820 -3.404 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.657 -3.285 -1.776 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.113 -3.374 -2.748 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.366 -0.871 -2.496 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.991 -0.881 -1.410 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.931 -0.957 -0.016 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.242 -2.568 0.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.694 -2.487 -0.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.872 -3.355 -1.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.441 -1.787 -1.819 1.00 0.00 H new ATOM 257 N SER A 21 -1.321 -3.992 -4.711 1.00 0.00 N ATOM 258 CA SER A 21 -2.664 -3.833 -5.257 1.00 0.00 C ATOM 259 C SER A 21 -3.547 -3.034 -4.303 1.00 0.00 C ATOM 260 O SER A 21 -3.231 -2.886 -3.122 1.00 0.00 O ATOM 261 CB SER A 21 -3.293 -5.202 -5.526 1.00 0.00 C ATOM 262 OG SER A 21 -4.199 -5.141 -6.614 1.00 0.00 O ATOM 0 H SER A 21 -1.256 -4.653 -3.937 1.00 0.00 H new ATOM 0 HA SER A 21 -2.585 -3.286 -6.196 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.510 -5.930 -5.741 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.814 -5.548 -4.633 1.00 0.00 H new ATOM 0 HG SER A 21 -4.682 -4.289 -6.590 1.00 0.00 H new ATOM 268 N PHE A 22 -4.657 -2.521 -4.824 1.00 0.00 N ATOM 269 CA PHE A 22 -5.587 -1.735 -4.021 1.00 0.00 C ATOM 270 C PHE A 22 -7.032 -2.079 -4.370 1.00 0.00 C ATOM 271 O PHE A 22 -7.346 -2.390 -5.519 1.00 0.00 O ATOM 272 CB PHE A 22 -5.340 -0.240 -4.232 1.00 0.00 C ATOM 273 CG PHE A 22 -3.929 0.182 -3.936 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.894 -0.170 -4.786 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.639 0.932 -2.808 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.594 0.218 -4.517 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.342 1.323 -2.534 1.00 0.00 C ATOM 278 CZ PHE A 22 -1.318 0.964 -3.389 1.00 0.00 C ATOM 0 H PHE A 22 -4.934 -2.636 -5.799 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.418 -1.978 -2.972 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.579 0.018 -5.264 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.021 0.326 -3.596 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.104 -0.754 -5.669 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.435 1.214 -2.135 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.796 -0.062 -5.189 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.129 1.909 -1.652 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.304 1.266 -3.175 1.00 0.00 H new ATOM 288 N ILE A 23 -7.906 -2.019 -3.371 1.00 0.00 N ATOM 289 CA ILE A 23 -9.317 -2.323 -3.573 1.00 0.00 C ATOM 290 C ILE A 23 -9.935 -1.398 -4.616 1.00 0.00 C ATOM 291 O ILE A 23 -10.694 -1.840 -5.479 1.00 0.00 O ATOM 292 CB ILE A 23 -10.112 -2.201 -2.260 1.00 0.00 C ATOM 293 CG1 ILE A 23 -9.645 -3.256 -1.255 1.00 0.00 C ATOM 294 CG2 ILE A 23 -11.603 -2.341 -2.528 1.00 0.00 C ATOM 295 CD1 ILE A 23 -10.071 -2.966 0.167 1.00 0.00 C ATOM 0 H ILE A 23 -7.662 -1.763 -2.414 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.371 -3.353 -3.927 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.930 -1.214 -1.834 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.038 -4.228 -1.552 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.558 -3.326 -1.293 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -12.151 -2.252 -1.590 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.925 -1.556 -3.212 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.803 -3.315 -2.974 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.705 -3.755 0.824 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.656 -2.009 0.483 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -11.159 -2.925 0.220 1.00 0.00 H new ATOM 307 N GLN A 24 -9.603 -0.114 -4.532 1.00 0.00 N ATOM 308 CA GLN A 24 -10.125 0.873 -5.470 1.00 0.00 C ATOM 309 C GLN A 24 -9.038 1.332 -6.437 1.00 0.00 C ATOM 310 O GLN A 24 -7.858 1.365 -6.089 1.00 0.00 O ATOM 311 CB GLN A 24 -10.693 2.075 -4.714 1.00 0.00 C ATOM 312 CG GLN A 24 -12.107 1.857 -4.200 1.00 0.00 C ATOM 313 CD GLN A 24 -13.145 1.916 -5.304 1.00 0.00 C ATOM 314 OE1 GLN A 24 -12.807 1.940 -6.488 1.00 0.00 O ATOM 315 NE2 GLN A 24 -14.416 1.939 -4.922 1.00 0.00 N ATOM 0 H GLN A 24 -8.975 0.267 -3.824 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.924 0.405 -6.045 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.041 2.305 -3.872 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.684 2.944 -5.371 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.164 0.888 -3.704 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.337 2.613 -3.449 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.651 1.918 -3.930 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.158 1.978 -5.621 1.00 0.00 H new ATOM 324 N SER A 25 -9.445 1.685 -7.652 1.00 0.00 N ATOM 325 CA SER A 25 -8.506 2.139 -8.671 1.00 0.00 C ATOM 326 C SER A 25 -7.890 3.480 -8.283 1.00 0.00 C ATOM 327 O SER A 25 -6.726 3.749 -8.577 1.00 0.00 O ATOM 328 CB SER A 25 -9.208 2.259 -10.024 1.00 0.00 C ATOM 329 OG SER A 25 -10.279 3.185 -9.963 1.00 0.00 O ATOM 0 H SER A 25 -10.419 1.665 -7.955 1.00 0.00 H new ATOM 0 HA SER A 25 -7.707 1.401 -8.749 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.492 2.576 -10.782 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.584 1.283 -10.330 1.00 0.00 H new ATOM 0 HG SER A 25 -10.710 3.245 -10.841 1.00 0.00 H new ATOM 335 N ALA A 26 -8.682 4.318 -7.622 1.00 0.00 N ATOM 336 CA ALA A 26 -8.215 5.631 -7.192 1.00 0.00 C ATOM 337 C ALA A 26 -7.059 5.507 -6.206 1.00 0.00 C ATOM 338 O ALA A 26 -6.140 6.326 -6.205 1.00 0.00 O ATOM 339 CB ALA A 26 -9.359 6.420 -6.572 1.00 0.00 C ATOM 0 H ALA A 26 -9.649 4.111 -7.373 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.852 6.166 -8.070 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.997 7.398 -6.255 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.153 6.548 -7.307 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.747 5.880 -5.709 1.00 0.00 H new ATOM 345 N HIS A 27 -7.111 4.477 -5.366 1.00 0.00 N ATOM 346 CA HIS A 27 -6.067 4.246 -4.374 1.00 0.00 C ATOM 347 C HIS A 27 -4.741 3.909 -5.049 1.00 0.00 C ATOM 348 O HIS A 27 -3.671 4.246 -4.542 1.00 0.00 O ATOM 349 CB HIS A 27 -6.474 3.116 -3.429 1.00 0.00 C ATOM 350 CG HIS A 27 -7.620 3.468 -2.531 1.00 0.00 C ATOM 351 ND1 HIS A 27 -8.505 2.533 -2.038 1.00 0.00 N ATOM 352 CD2 HIS A 27 -8.022 4.663 -2.036 1.00 0.00 C ATOM 353 CE1 HIS A 27 -9.403 3.137 -1.280 1.00 0.00 C ATOM 354 NE2 HIS A 27 -9.132 4.430 -1.262 1.00 0.00 N ATOM 0 H HIS A 27 -7.865 3.790 -5.353 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.938 5.162 -3.798 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.742 2.239 -4.019 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.616 2.839 -2.817 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.556 5.621 -2.216 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.220 2.656 -0.763 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.661 5.140 -0.756 1.00 0.00 H new ATOM 362 N LEU A 28 -4.820 3.242 -6.195 1.00 0.00 N ATOM 363 CA LEU A 28 -3.625 2.857 -6.940 1.00 0.00 C ATOM 364 C LEU A 28 -3.091 4.031 -7.755 1.00 0.00 C ATOM 365 O LEU A 28 -1.916 4.386 -7.653 1.00 0.00 O ATOM 366 CB LEU A 28 -3.934 1.679 -7.865 1.00 0.00 C ATOM 367 CG LEU A 28 -2.797 1.230 -8.783 1.00 0.00 C ATOM 368 CD1 LEU A 28 -1.632 0.692 -7.967 1.00 0.00 C ATOM 369 CD2 LEU A 28 -3.290 0.181 -9.769 1.00 0.00 C ATOM 0 H LEU A 28 -5.698 2.956 -6.629 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.860 2.557 -6.223 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.235 0.830 -7.251 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.791 1.944 -8.484 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.449 2.095 -9.348 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.833 0.377 -8.638 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.262 1.473 -7.302 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.965 -0.160 -7.375 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.467 -0.127 -10.414 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.666 -0.684 -9.222 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.091 0.601 -10.378 1.00 0.00 H new ATOM 381 N ILE A 29 -3.961 4.630 -8.561 1.00 0.00 N ATOM 382 CA ILE A 29 -3.577 5.766 -9.390 1.00 0.00 C ATOM 383 C ILE A 29 -2.741 6.766 -8.598 1.00 0.00 C ATOM 384 O ILE A 29 -1.866 7.433 -9.151 1.00 0.00 O ATOM 385 CB ILE A 29 -4.810 6.485 -9.966 1.00 0.00 C ATOM 386 CG1 ILE A 29 -5.557 5.567 -10.935 1.00 0.00 C ATOM 387 CG2 ILE A 29 -4.396 7.774 -10.660 1.00 0.00 C ATOM 388 CD1 ILE A 29 -7.015 5.931 -11.111 1.00 0.00 C ATOM 0 H ILE A 29 -4.936 4.348 -8.658 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.982 5.370 -10.213 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.481 6.737 -9.145 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.063 5.599 -11.906 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.488 4.540 -10.576 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.279 8.271 -11.062 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.905 8.432 -9.943 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.707 7.544 -11.473 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.481 5.238 -11.811 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.524 5.871 -10.149 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.092 6.946 -11.500 1.00 0.00 H new ATOM 400 N GLN A 30 -3.017 6.865 -7.302 1.00 0.00 N ATOM 401 CA GLN A 30 -2.290 7.784 -6.434 1.00 0.00 C ATOM 402 C GLN A 30 -0.981 7.163 -5.959 1.00 0.00 C ATOM 403 O GLN A 30 -0.011 7.870 -5.681 1.00 0.00 O ATOM 404 CB GLN A 30 -3.151 8.171 -5.231 1.00 0.00 C ATOM 405 CG GLN A 30 -4.168 9.259 -5.535 1.00 0.00 C ATOM 406 CD GLN A 30 -4.480 10.120 -4.327 1.00 0.00 C ATOM 407 OE1 GLN A 30 -5.336 9.778 -3.510 1.00 0.00 O ATOM 408 NE2 GLN A 30 -3.786 11.246 -4.207 1.00 0.00 N ATOM 0 H GLN A 30 -3.739 6.320 -6.830 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.058 8.681 -7.009 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.675 7.286 -4.870 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.501 8.508 -4.423 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.789 9.891 -6.339 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.088 8.800 -5.897 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.086 11.491 -4.907 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.953 11.866 -3.414 1.00 0.00 H new ATOM 417 N HIS A 31 -0.959 5.837 -5.869 1.00 0.00 N ATOM 418 CA HIS A 31 0.233 5.120 -5.427 1.00 0.00 C ATOM 419 C HIS A 31 1.265 5.041 -6.548 1.00 0.00 C ATOM 420 O HIS A 31 2.438 5.356 -6.346 1.00 0.00 O ATOM 421 CB HIS A 31 -0.137 3.713 -4.959 1.00 0.00 C ATOM 422 CG HIS A 31 1.038 2.792 -4.844 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.840 2.731 -3.724 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.544 1.890 -5.717 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.790 1.832 -3.913 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.632 1.307 -5.115 1.00 0.00 N ATOM 0 H HIS A 31 -1.752 5.237 -6.096 1.00 0.00 H new ATOM 0 HA HIS A 31 0.669 5.669 -4.593 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.632 3.780 -3.990 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.857 3.285 -5.656 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.719 3.292 -2.881 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.163 1.670 -6.703 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.563 1.571 -3.206 1.00 0.00 H new ATOM 434 N GLN A 32 0.821 4.618 -7.727 1.00 0.00 N ATOM 435 CA GLN A 32 1.708 4.497 -8.878 1.00 0.00 C ATOM 436 C GLN A 32 2.586 5.735 -9.021 1.00 0.00 C ATOM 437 O GLN A 32 3.640 5.691 -9.657 1.00 0.00 O ATOM 438 CB GLN A 32 0.894 4.284 -10.155 1.00 0.00 C ATOM 439 CG GLN A 32 0.268 2.902 -10.254 1.00 0.00 C ATOM 440 CD GLN A 32 -0.425 2.669 -11.583 1.00 0.00 C ATOM 441 OE1 GLN A 32 -0.410 3.530 -12.463 1.00 0.00 O ATOM 442 NE2 GLN A 32 -1.038 1.501 -11.734 1.00 0.00 N ATOM 0 H GLN A 32 -0.147 4.353 -7.910 1.00 0.00 H new ATOM 0 HA GLN A 32 2.353 3.633 -8.719 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.106 5.035 -10.203 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.540 4.444 -11.018 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.041 2.146 -10.114 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.452 2.775 -9.446 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.025 0.817 -10.978 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.522 1.288 -12.606 1.00 0.00 H new ATOM 451 N ARG A 33 2.146 6.839 -8.427 1.00 0.00 N ATOM 452 CA ARG A 33 2.892 8.090 -8.490 1.00 0.00 C ATOM 453 C ARG A 33 4.250 7.949 -7.809 1.00 0.00 C ATOM 454 O ARG A 33 5.255 8.470 -8.293 1.00 0.00 O ATOM 455 CB ARG A 33 2.095 9.218 -7.831 1.00 0.00 C ATOM 456 CG ARG A 33 0.964 9.751 -8.697 1.00 0.00 C ATOM 457 CD ARG A 33 0.562 11.158 -8.284 1.00 0.00 C ATOM 458 NE ARG A 33 0.028 11.926 -9.405 1.00 0.00 N ATOM 459 CZ ARG A 33 0.790 12.538 -10.305 1.00 0.00 C ATOM 460 NH1 ARG A 33 2.111 12.472 -10.216 1.00 0.00 N ATOM 461 NH2 ARG A 33 0.230 13.218 -11.298 1.00 0.00 N ATOM 0 H ARG A 33 1.276 6.893 -7.896 1.00 0.00 H new ATOM 0 HA ARG A 33 3.055 8.333 -9.540 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.681 8.857 -6.889 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.773 10.037 -7.589 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.274 9.752 -9.742 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.102 9.088 -8.621 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.186 11.104 -7.493 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.427 11.675 -7.870 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.985 11.997 -9.502 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.545 11.950 -9.455 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.693 12.943 -10.909 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.786 13.271 -11.370 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.816 13.688 -11.989 1.00 0.00 H new ATOM 475 N ILE A 34 4.271 7.241 -6.684 1.00 0.00 N ATOM 476 CA ILE A 34 5.506 7.031 -5.938 1.00 0.00 C ATOM 477 C ILE A 34 6.589 6.429 -6.826 1.00 0.00 C ATOM 478 O ILE A 34 7.772 6.456 -6.485 1.00 0.00 O ATOM 479 CB ILE A 34 5.280 6.109 -4.726 1.00 0.00 C ATOM 480 CG1 ILE A 34 5.237 4.646 -5.172 1.00 0.00 C ATOM 481 CG2 ILE A 34 3.995 6.486 -4.004 1.00 0.00 C ATOM 482 CD1 ILE A 34 5.096 3.668 -4.026 1.00 0.00 C ATOM 0 H ILE A 34 3.448 6.804 -6.270 1.00 0.00 H new ATOM 0 HA ILE A 34 5.832 8.009 -5.585 1.00 0.00 H new ATOM 0 HB ILE A 34 6.112 6.235 -4.033 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.403 4.509 -5.860 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.148 4.416 -5.725 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.850 5.825 -3.150 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.062 7.517 -3.657 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.151 6.387 -4.687 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.072 2.651 -4.417 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.943 3.777 -3.348 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.171 3.871 -3.486 1.00 0.00 H new ATOM 494 N HIS A 35 6.178 5.888 -7.969 1.00 0.00 N ATOM 495 CA HIS A 35 7.114 5.282 -8.908 1.00 0.00 C ATOM 496 C HIS A 35 7.321 6.179 -10.125 1.00 0.00 C ATOM 497 O HIS A 35 7.730 5.715 -11.190 1.00 0.00 O ATOM 498 CB HIS A 35 6.606 3.910 -9.352 1.00 0.00 C ATOM 499 CG HIS A 35 6.269 2.998 -8.213 1.00 0.00 C ATOM 500 ND1 HIS A 35 7.224 2.435 -7.392 1.00 0.00 N ATOM 501 CD2 HIS A 35 5.075 2.553 -7.758 1.00 0.00 C ATOM 502 CE1 HIS A 35 6.631 1.682 -6.482 1.00 0.00 C ATOM 503 NE2 HIS A 35 5.326 1.737 -6.683 1.00 0.00 N ATOM 0 H HIS A 35 5.203 5.857 -8.267 1.00 0.00 H new ATOM 0 HA HIS A 35 8.071 5.161 -8.401 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.721 4.043 -9.974 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.364 3.435 -9.975 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.231 2.578 -7.474 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.104 2.795 -8.165 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.128 1.118 -5.707 1.00 0.00 H new ATOM 511 N THR A 36 7.034 7.467 -9.960 1.00 0.00 N ATOM 512 CA THR A 36 7.187 8.428 -11.044 1.00 0.00 C ATOM 513 C THR A 36 7.609 9.793 -10.513 1.00 0.00 C ATOM 514 O THR A 36 6.835 10.478 -9.846 1.00 0.00 O ATOM 515 CB THR A 36 5.880 8.584 -11.845 1.00 0.00 C ATOM 516 OG1 THR A 36 4.753 8.342 -10.996 1.00 0.00 O ATOM 517 CG2 THR A 36 5.850 7.621 -13.023 1.00 0.00 C ATOM 0 H THR A 36 6.694 7.868 -9.086 1.00 0.00 H new ATOM 0 HA THR A 36 7.965 8.041 -11.702 1.00 0.00 H new ATOM 0 HB THR A 36 5.833 9.604 -12.228 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.896 8.779 -10.130 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.918 7.749 -13.574 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.693 7.827 -13.683 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.917 6.596 -12.657 1.00 0.00 H new ATOM 525 N GLY A 37 8.844 10.185 -10.815 1.00 0.00 N ATOM 526 CA GLY A 37 9.347 11.468 -10.360 1.00 0.00 C ATOM 527 C GLY A 37 10.586 11.905 -11.116 1.00 0.00 C ATOM 528 O GLY A 37 10.583 11.961 -12.345 1.00 0.00 O ATOM 0 H GLY A 37 9.504 9.637 -11.366 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.569 12.222 -10.477 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.576 11.409 -9.296 1.00 0.00 H new ATOM 532 N GLU A 38 11.648 12.218 -10.379 1.00 0.00 N ATOM 533 CA GLU A 38 12.898 12.655 -10.989 1.00 0.00 C ATOM 534 C GLU A 38 13.630 11.481 -11.631 1.00 0.00 C ATOM 535 O GLU A 38 13.848 10.448 -10.997 1.00 0.00 O ATOM 536 CB GLU A 38 13.796 13.320 -9.943 1.00 0.00 C ATOM 537 CG GLU A 38 13.158 14.523 -9.269 1.00 0.00 C ATOM 538 CD GLU A 38 14.173 15.408 -8.572 1.00 0.00 C ATOM 539 OE1 GLU A 38 14.606 15.051 -7.457 1.00 0.00 O ATOM 540 OE2 GLU A 38 14.535 16.458 -9.144 1.00 0.00 O ATOM 0 H GLU A 38 11.667 12.177 -9.360 1.00 0.00 H new ATOM 0 HA GLU A 38 12.659 13.380 -11.767 1.00 0.00 H new ATOM 0 HB2 GLU A 38 14.059 12.585 -9.182 1.00 0.00 H new ATOM 0 HB3 GLU A 38 14.725 13.632 -10.420 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.621 15.110 -10.014 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.422 14.180 -8.543 1.00 0.00 H new ATOM 547 N LYS A 39 14.008 11.646 -12.894 1.00 0.00 N ATOM 548 CA LYS A 39 14.716 10.602 -13.625 1.00 0.00 C ATOM 549 C LYS A 39 15.165 11.103 -14.993 1.00 0.00 C ATOM 550 O LYS A 39 14.440 11.814 -15.689 1.00 0.00 O ATOM 551 CB LYS A 39 13.822 9.370 -13.789 1.00 0.00 C ATOM 552 CG LYS A 39 14.581 8.118 -14.194 1.00 0.00 C ATOM 553 CD LYS A 39 13.656 6.918 -14.308 1.00 0.00 C ATOM 554 CE LYS A 39 14.316 5.774 -15.063 1.00 0.00 C ATOM 555 NZ LYS A 39 14.155 5.916 -16.536 1.00 0.00 N ATOM 0 H LYS A 39 13.835 12.494 -13.433 1.00 0.00 H new ATOM 0 HA LYS A 39 15.601 10.328 -13.051 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.301 9.182 -12.850 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.060 9.582 -14.539 1.00 0.00 H new ATOM 0 HG2 LYS A 39 15.079 8.286 -15.149 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.360 7.910 -13.460 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.371 6.581 -13.311 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.739 7.211 -14.819 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.377 5.740 -14.815 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.882 4.828 -14.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.618 5.117 -17.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.143 5.923 -16.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.591 6.807 -16.849 1.00 0.00 H new ATOM 569 N PRO A 40 16.389 10.725 -15.391 1.00 0.00 N ATOM 570 CA PRO A 40 16.961 11.124 -16.680 1.00 0.00 C ATOM 571 C PRO A 40 16.264 10.451 -17.857 1.00 0.00 C ATOM 572 O PRO A 40 15.929 9.268 -17.798 1.00 0.00 O ATOM 573 CB PRO A 40 18.416 10.658 -16.582 1.00 0.00 C ATOM 574 CG PRO A 40 18.389 9.538 -15.601 1.00 0.00 C ATOM 575 CD PRO A 40 17.309 9.878 -14.612 1.00 0.00 C ATOM 0 HA PRO A 40 16.853 12.194 -16.860 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.792 10.327 -17.550 1.00 0.00 H new ATOM 0 HB3 PRO A 40 19.068 11.464 -16.245 1.00 0.00 H new ATOM 0 HG2 PRO A 40 18.179 8.590 -16.097 1.00 0.00 H new ATOM 0 HG3 PRO A 40 19.353 9.431 -15.104 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.812 8.984 -14.237 1.00 0.00 H new ATOM 0 HD3 PRO A 40 17.708 10.408 -13.747 1.00 0.00 H new ATOM 583 N SER A 41 16.048 11.212 -18.925 1.00 0.00 N ATOM 584 CA SER A 41 15.387 10.689 -20.115 1.00 0.00 C ATOM 585 C SER A 41 14.311 9.675 -19.738 1.00 0.00 C ATOM 586 O SER A 41 14.200 8.614 -20.350 1.00 0.00 O ATOM 587 CB SER A 41 16.410 10.039 -21.049 1.00 0.00 C ATOM 588 OG SER A 41 16.859 8.799 -20.531 1.00 0.00 O ATOM 0 H SER A 41 16.321 12.193 -18.991 1.00 0.00 H new ATOM 0 HA SER A 41 14.912 11.523 -20.632 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.964 9.886 -22.032 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.259 10.708 -21.185 1.00 0.00 H new ATOM 0 HG SER A 41 16.093 8.202 -20.400 1.00 0.00 H new ATOM 594 N GLY A 42 13.519 10.011 -18.723 1.00 0.00 N ATOM 595 CA GLY A 42 12.463 9.120 -18.281 1.00 0.00 C ATOM 596 C GLY A 42 11.134 9.423 -18.943 1.00 0.00 C ATOM 597 O GLY A 42 10.841 8.949 -20.041 1.00 0.00 O ATOM 0 H GLY A 42 13.591 10.884 -18.200 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.747 8.090 -18.497 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.353 9.200 -17.199 1.00 0.00 H new ATOM 601 N PRO A 43 10.301 10.230 -18.268 1.00 0.00 N ATOM 602 CA PRO A 43 8.982 10.612 -18.779 1.00 0.00 C ATOM 603 C PRO A 43 9.074 11.549 -19.978 1.00 0.00 C ATOM 604 O PRO A 43 10.167 11.881 -20.437 1.00 0.00 O ATOM 605 CB PRO A 43 8.335 11.328 -17.590 1.00 0.00 C ATOM 606 CG PRO A 43 9.481 11.838 -16.786 1.00 0.00 C ATOM 607 CD PRO A 43 10.585 10.831 -16.954 1.00 0.00 C ATOM 0 HA PRO A 43 8.417 9.750 -19.134 1.00 0.00 H new ATOM 0 HB2 PRO A 43 7.690 12.142 -17.921 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.715 10.647 -17.007 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.794 12.822 -17.134 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.205 11.944 -15.737 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.567 11.304 -16.932 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.573 10.085 -16.160 1.00 0.00 H new ATOM 615 N SER A 44 7.919 11.973 -20.483 1.00 0.00 N ATOM 616 CA SER A 44 7.870 12.869 -21.632 1.00 0.00 C ATOM 617 C SER A 44 7.254 14.211 -21.248 1.00 0.00 C ATOM 618 O SER A 44 6.718 14.370 -20.151 1.00 0.00 O ATOM 619 CB SER A 44 7.067 12.233 -22.768 1.00 0.00 C ATOM 620 OG SER A 44 5.680 12.237 -22.477 1.00 0.00 O ATOM 0 H SER A 44 7.005 11.710 -20.114 1.00 0.00 H new ATOM 0 HA SER A 44 8.892 13.041 -21.971 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.249 12.777 -23.695 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.405 11.209 -22.928 1.00 0.00 H new ATOM 0 HG SER A 44 5.189 11.827 -23.219 1.00 0.00 H new ATOM 626 N SER A 45 7.334 15.175 -22.160 1.00 0.00 N ATOM 627 CA SER A 45 6.788 16.505 -21.917 1.00 0.00 C ATOM 628 C SER A 45 6.755 17.322 -23.205 1.00 0.00 C ATOM 629 O SER A 45 7.745 17.396 -23.932 1.00 0.00 O ATOM 630 CB SER A 45 7.616 17.233 -20.857 1.00 0.00 C ATOM 631 OG SER A 45 6.970 18.421 -20.432 1.00 0.00 O ATOM 0 H SER A 45 7.772 15.060 -23.074 1.00 0.00 H new ATOM 0 HA SER A 45 5.767 16.391 -21.554 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.776 16.576 -20.002 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.599 17.475 -21.262 1.00 0.00 H new ATOM 0 HG SER A 45 7.519 18.867 -19.753 1.00 0.00 H new ATOM 637 N GLY A 46 5.609 17.937 -23.480 1.00 0.00 N ATOM 638 CA GLY A 46 5.467 18.741 -24.679 1.00 0.00 C ATOM 639 C GLY A 46 4.164 18.474 -25.406 1.00 0.00 C ATOM 640 O GLY A 46 3.615 17.381 -25.271 1.00 0.00 O ATOM 0 H GLY A 46 4.776 17.893 -22.893 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.521 19.797 -24.413 1.00 0.00 H new ATOM 0 HA3 GLY A 46 6.302 18.538 -25.350 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 201 3.736 0.568 -6.611 1.00 0.00 ZN