USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 314 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 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 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -3.67! C(o=-3.7!,f=-4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -107:sc= 1.42 (180deg=-0.276) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 166:sc= -0.0124 (180deg=-0.173) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -51:sc= 0.978 USER MOD Single : A 30 MET CE :methyl -162:sc= 0 (180deg=-0.295) USER MOD Single : A 32 GLN : amide:sc= -0.0917 X(o=-0.092,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0993) USER MOD Single : A 41 SER OG : rot 180:sc= 0 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 -9.703 -27.529 21.730 1.00 0.00 N ATOM 2 CA GLY A 1 -10.389 -26.404 22.337 1.00 0.00 C ATOM 3 C GLY A 1 -10.148 -25.107 21.590 1.00 0.00 C ATOM 4 O GLY A 1 -9.821 -24.086 22.195 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.899 -28.391 22.277 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.039 -27.654 20.754 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.679 -27.349 21.724 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.459 -26.609 22.368 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.056 -26.293 23.369 1.00 0.00 H new ATOM 8 N SER A 2 -10.307 -25.147 20.271 1.00 0.00 N ATOM 9 CA SER A 2 -10.099 -23.967 19.440 1.00 0.00 C ATOM 10 C SER A 2 -11.306 -23.037 19.505 1.00 0.00 C ATOM 11 O SER A 2 -12.176 -23.068 18.634 1.00 0.00 O ATOM 12 CB SER A 2 -9.835 -24.378 17.990 1.00 0.00 C ATOM 13 OG SER A 2 -8.761 -25.299 17.909 1.00 0.00 O ATOM 0 H SER A 2 -10.579 -25.984 19.755 1.00 0.00 H new ATOM 0 HA SER A 2 -9.229 -23.433 19.823 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.734 -24.825 17.566 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.606 -23.494 17.394 1.00 0.00 H new ATOM 0 HG SER A 2 -8.613 -25.548 16.973 1.00 0.00 H new ATOM 19 N SER A 3 -11.353 -22.209 20.544 1.00 0.00 N ATOM 20 CA SER A 3 -12.455 -21.272 20.726 1.00 0.00 C ATOM 21 C SER A 3 -11.944 -19.834 20.768 1.00 0.00 C ATOM 22 O SER A 3 -11.568 -19.328 21.824 1.00 0.00 O ATOM 23 CB SER A 3 -13.217 -21.592 22.013 1.00 0.00 C ATOM 24 OG SER A 3 -14.424 -20.853 22.089 1.00 0.00 O ATOM 0 H SER A 3 -10.640 -22.168 21.273 1.00 0.00 H new ATOM 0 HA SER A 3 -13.131 -21.375 19.877 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.437 -22.659 22.053 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.592 -21.363 22.876 1.00 0.00 H new ATOM 0 HG SER A 3 -14.893 -21.077 22.920 1.00 0.00 H new ATOM 30 N GLY A 4 -11.935 -19.182 19.609 1.00 0.00 N ATOM 31 CA GLY A 4 -11.470 -17.810 19.535 1.00 0.00 C ATOM 32 C GLY A 4 -11.569 -17.239 18.134 1.00 0.00 C ATOM 33 O GLY A 4 -10.572 -16.792 17.566 1.00 0.00 O ATOM 0 H GLY A 4 -12.241 -19.580 18.721 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.056 -17.194 20.217 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.434 -17.762 19.871 1.00 0.00 H new ATOM 37 N SER A 5 -12.774 -17.256 17.574 1.00 0.00 N ATOM 38 CA SER A 5 -12.999 -16.742 16.228 1.00 0.00 C ATOM 39 C SER A 5 -14.082 -15.667 16.231 1.00 0.00 C ATOM 40 O SER A 5 -15.184 -15.882 16.737 1.00 0.00 O ATOM 41 CB SER A 5 -13.395 -17.879 15.284 1.00 0.00 C ATOM 42 OG SER A 5 -12.295 -18.736 15.029 1.00 0.00 O ATOM 0 H SER A 5 -13.610 -17.620 18.031 1.00 0.00 H new ATOM 0 HA SER A 5 -12.069 -16.295 15.876 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.212 -18.452 15.722 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.763 -17.465 14.345 1.00 0.00 H new ATOM 0 HG SER A 5 -12.574 -19.455 14.425 1.00 0.00 H new ATOM 48 N SER A 6 -13.761 -14.510 15.662 1.00 0.00 N ATOM 49 CA SER A 6 -14.704 -13.400 15.601 1.00 0.00 C ATOM 50 C SER A 6 -14.156 -12.267 14.738 1.00 0.00 C ATOM 51 O SER A 6 -12.944 -12.078 14.639 1.00 0.00 O ATOM 52 CB SER A 6 -15.007 -12.883 17.009 1.00 0.00 C ATOM 53 OG SER A 6 -16.179 -12.087 17.019 1.00 0.00 O ATOM 0 H SER A 6 -12.854 -14.317 15.236 1.00 0.00 H new ATOM 0 HA SER A 6 -15.626 -13.764 15.148 1.00 0.00 H new ATOM 0 HB2 SER A 6 -15.130 -13.725 17.690 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.163 -12.298 17.374 1.00 0.00 H new ATOM 0 HG SER A 6 -16.352 -11.770 17.930 1.00 0.00 H new ATOM 59 N GLY A 7 -15.059 -11.516 14.116 1.00 0.00 N ATOM 60 CA GLY A 7 -14.647 -10.411 13.269 1.00 0.00 C ATOM 61 C GLY A 7 -15.326 -10.436 11.914 1.00 0.00 C ATOM 62 O GLY A 7 -15.867 -11.461 11.499 1.00 0.00 O ATOM 0 H GLY A 7 -16.068 -11.652 14.183 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -14.874 -9.469 13.769 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.566 -10.446 13.131 1.00 0.00 H new ATOM 66 N THR A 8 -15.300 -9.302 11.220 1.00 0.00 N ATOM 67 CA THR A 8 -15.920 -9.196 9.905 1.00 0.00 C ATOM 68 C THR A 8 -14.933 -8.662 8.873 1.00 0.00 C ATOM 69 O THR A 8 -14.201 -7.708 9.135 1.00 0.00 O ATOM 70 CB THR A 8 -17.157 -8.278 9.939 1.00 0.00 C ATOM 71 OG1 THR A 8 -17.383 -7.713 8.643 1.00 0.00 O ATOM 72 CG2 THR A 8 -16.976 -7.164 10.959 1.00 0.00 C ATOM 0 H THR A 8 -14.856 -8.444 11.547 1.00 0.00 H new ATOM 0 HA THR A 8 -16.231 -10.201 9.620 1.00 0.00 H new ATOM 0 HB THR A 8 -18.020 -8.878 10.229 1.00 0.00 H new ATOM 0 HG1 THR A 8 -18.172 -7.132 8.672 1.00 0.00 H new ATOM 0 HG21 THR A 8 -17.862 -6.529 10.965 1.00 0.00 H new ATOM 0 HG22 THR A 8 -16.833 -7.597 11.949 1.00 0.00 H new ATOM 0 HG23 THR A 8 -16.103 -6.567 10.695 1.00 0.00 H new ATOM 80 N GLY A 9 -14.919 -9.283 7.698 1.00 0.00 N ATOM 81 CA GLY A 9 -14.018 -8.855 6.644 1.00 0.00 C ATOM 82 C GLY A 9 -13.107 -9.971 6.171 1.00 0.00 C ATOM 83 O GLY A 9 -12.820 -10.904 6.919 1.00 0.00 O ATOM 0 H GLY A 9 -15.515 -10.075 7.457 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.601 -8.484 5.801 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -13.412 -8.023 7.004 1.00 0.00 H new ATOM 87 N GLU A 10 -12.654 -9.875 4.925 1.00 0.00 N ATOM 88 CA GLU A 10 -11.772 -10.886 4.354 1.00 0.00 C ATOM 89 C GLU A 10 -10.391 -10.305 4.068 1.00 0.00 C ATOM 90 O GLU A 10 -9.371 -10.897 4.422 1.00 0.00 O ATOM 91 CB GLU A 10 -12.376 -11.452 3.067 1.00 0.00 C ATOM 92 CG GLU A 10 -13.729 -12.114 3.268 1.00 0.00 C ATOM 93 CD GLU A 10 -13.613 -13.592 3.587 1.00 0.00 C ATOM 94 OE1 GLU A 10 -12.863 -14.295 2.878 1.00 0.00 O ATOM 95 OE2 GLU A 10 -14.273 -14.045 4.545 1.00 0.00 O ATOM 0 H GLU A 10 -12.883 -9.108 4.292 1.00 0.00 H new ATOM 0 HA GLU A 10 -11.664 -11.691 5.082 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.480 -10.647 2.340 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.685 -12.179 2.641 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -14.258 -11.612 4.078 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -14.329 -11.986 2.367 1.00 0.00 H new ATOM 102 N ARG A 11 -10.366 -9.142 3.425 1.00 0.00 N ATOM 103 CA ARG A 11 -9.110 -8.481 3.089 1.00 0.00 C ATOM 104 C ARG A 11 -9.074 -7.065 3.655 1.00 0.00 C ATOM 105 O ARG A 11 -10.106 -6.403 3.770 1.00 0.00 O ATOM 106 CB ARG A 11 -8.920 -8.441 1.572 1.00 0.00 C ATOM 107 CG ARG A 11 -7.463 -8.395 1.142 1.00 0.00 C ATOM 108 CD ARG A 11 -6.895 -9.792 0.951 1.00 0.00 C ATOM 109 NE ARG A 11 -6.395 -10.356 2.202 1.00 0.00 N ATOM 110 CZ ARG A 11 -5.548 -11.377 2.261 1.00 0.00 C ATOM 111 NH1 ARG A 11 -5.108 -11.944 1.146 1.00 0.00 N ATOM 112 NH2 ARG A 11 -5.138 -11.834 3.438 1.00 0.00 N ATOM 0 H ARG A 11 -11.201 -8.638 3.126 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.296 -9.053 3.535 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.392 -9.319 1.132 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.436 -7.568 1.173 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.375 -7.835 0.211 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.878 -7.862 1.892 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.667 -10.444 0.542 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.087 -9.758 0.220 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.714 -9.943 3.078 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.420 -11.596 0.239 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.457 -12.728 1.195 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.474 -11.401 4.298 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.487 -12.618 3.482 1.00 0.00 H new ATOM 126 N HIS A 12 -7.877 -6.605 4.008 1.00 0.00 N ATOM 127 CA HIS A 12 -7.706 -5.267 4.563 1.00 0.00 C ATOM 128 C HIS A 12 -6.405 -4.638 4.072 1.00 0.00 C ATOM 129 O HIS A 12 -5.535 -5.326 3.538 1.00 0.00 O ATOM 130 CB HIS A 12 -7.716 -5.319 6.091 1.00 0.00 C ATOM 131 CG HIS A 12 -6.539 -6.039 6.673 1.00 0.00 C ATOM 132 ND1 HIS A 12 -6.661 -7.120 7.520 1.00 0.00 N ATOM 133 CD2 HIS A 12 -5.210 -5.828 6.524 1.00 0.00 C ATOM 134 CE1 HIS A 12 -5.458 -7.541 7.869 1.00 0.00 C ATOM 135 NE2 HIS A 12 -4.560 -6.774 7.278 1.00 0.00 N ATOM 0 H HIS A 12 -7.012 -7.139 3.920 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.539 -4.651 4.223 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -7.738 -4.301 6.481 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -8.632 -5.808 6.424 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.747 -5.059 5.924 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -5.245 -8.371 8.526 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.548 -6.869 7.367 1.00 0.00 H new ATOM 143 N TYR A 13 -6.280 -3.328 4.257 1.00 0.00 N ATOM 144 CA TYR A 13 -5.087 -2.607 3.830 1.00 0.00 C ATOM 145 C TYR A 13 -3.985 -2.707 4.880 1.00 0.00 C ATOM 146 O TYR A 13 -4.097 -2.143 5.968 1.00 0.00 O ATOM 147 CB TYR A 13 -5.422 -1.138 3.564 1.00 0.00 C ATOM 148 CG TYR A 13 -6.700 -0.940 2.781 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.704 -1.003 1.393 1.00 0.00 C ATOM 150 CD2 TYR A 13 -7.903 -0.689 3.429 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.869 -0.822 0.673 1.00 0.00 C ATOM 152 CE2 TYR A 13 -9.073 -0.509 2.718 1.00 0.00 C ATOM 153 CZ TYR A 13 -9.051 -0.576 1.340 1.00 0.00 C ATOM 154 OH TYR A 13 -10.215 -0.395 0.628 1.00 0.00 O ATOM 0 H TYR A 13 -6.990 -2.744 4.700 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.727 -3.064 2.908 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.505 -0.615 4.517 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.597 -0.679 3.019 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.780 -1.197 0.868 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.923 -0.634 4.507 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.854 -0.873 -0.406 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.000 -0.317 3.238 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.956 -0.233 1.248 1.00 0.00 H new ATOM 164 N GLU A 14 -2.921 -3.430 4.544 1.00 0.00 N ATOM 165 CA GLU A 14 -1.798 -3.605 5.458 1.00 0.00 C ATOM 166 C GLU A 14 -0.618 -2.730 5.044 1.00 0.00 C ATOM 167 O GLU A 14 -0.304 -2.612 3.859 1.00 0.00 O ATOM 168 CB GLU A 14 -1.369 -5.073 5.499 1.00 0.00 C ATOM 169 CG GLU A 14 -0.785 -5.499 6.835 1.00 0.00 C ATOM 170 CD GLU A 14 -0.098 -6.849 6.768 1.00 0.00 C ATOM 171 OE1 GLU A 14 -0.804 -7.865 6.592 1.00 0.00 O ATOM 172 OE2 GLU A 14 1.144 -6.891 6.891 1.00 0.00 O ATOM 0 H GLU A 14 -2.813 -3.903 3.647 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.122 -3.301 6.453 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.230 -5.701 5.272 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.631 -5.249 4.717 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.070 -4.748 7.171 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.580 -5.537 7.579 1.00 0.00 H new ATOM 179 N CYS A 15 0.031 -2.118 6.028 1.00 0.00 N ATOM 180 CA CYS A 15 1.176 -1.253 5.768 1.00 0.00 C ATOM 181 C CYS A 15 2.323 -2.042 5.143 1.00 0.00 C ATOM 182 O CYS A 15 2.831 -2.994 5.736 1.00 0.00 O ATOM 183 CB CYS A 15 1.645 -0.590 7.065 1.00 0.00 C ATOM 184 SG CYS A 15 2.855 0.749 6.819 1.00 0.00 S ATOM 0 H CYS A 15 -0.216 -2.205 7.014 1.00 0.00 H new ATOM 0 HA CYS A 15 0.865 -0.481 5.065 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.778 -0.190 7.590 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.086 -1.350 7.710 1.00 0.00 H new ATOM 189 N SER A 16 2.726 -1.638 3.943 1.00 0.00 N ATOM 190 CA SER A 16 3.811 -2.309 3.235 1.00 0.00 C ATOM 191 C SER A 16 5.166 -1.769 3.682 1.00 0.00 C ATOM 192 O SER A 16 6.133 -1.786 2.921 1.00 0.00 O ATOM 193 CB SER A 16 3.650 -2.130 1.724 1.00 0.00 C ATOM 194 OG SER A 16 3.944 -0.799 1.335 1.00 0.00 O ATOM 0 H SER A 16 2.318 -0.850 3.440 1.00 0.00 H new ATOM 0 HA SER A 16 3.766 -3.372 3.474 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.311 -2.820 1.200 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.631 -2.381 1.431 1.00 0.00 H new ATOM 0 HG SER A 16 3.836 -0.710 0.365 1.00 0.00 H new ATOM 200 N GLU A 17 5.227 -1.291 4.920 1.00 0.00 N ATOM 201 CA GLU A 17 6.463 -0.745 5.468 1.00 0.00 C ATOM 202 C GLU A 17 6.889 -1.511 6.717 1.00 0.00 C ATOM 203 O GLU A 17 8.069 -1.814 6.901 1.00 0.00 O ATOM 204 CB GLU A 17 6.288 0.738 5.801 1.00 0.00 C ATOM 205 CG GLU A 17 5.861 1.582 4.612 1.00 0.00 C ATOM 206 CD GLU A 17 7.037 2.068 3.788 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.129 2.254 4.365 1.00 0.00 O ATOM 208 OE2 GLU A 17 6.865 2.262 2.567 1.00 0.00 O ATOM 0 H GLU A 17 4.435 -1.271 5.563 1.00 0.00 H new ATOM 0 HA GLU A 17 7.243 -0.851 4.714 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.546 0.839 6.593 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.228 1.127 6.193 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.195 0.998 3.977 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.291 2.441 4.967 1.00 0.00 H new ATOM 215 N CYS A 18 5.922 -1.821 7.573 1.00 0.00 N ATOM 216 CA CYS A 18 6.195 -2.551 8.806 1.00 0.00 C ATOM 217 C CYS A 18 5.328 -3.803 8.900 1.00 0.00 C ATOM 218 O CYS A 18 5.824 -4.895 9.172 1.00 0.00 O ATOM 219 CB CYS A 18 5.947 -1.653 10.020 1.00 0.00 C ATOM 220 SG CYS A 18 4.293 -0.890 10.055 1.00 0.00 S ATOM 0 H CYS A 18 4.941 -1.578 7.436 1.00 0.00 H new ATOM 0 HA CYS A 18 7.242 -2.855 8.795 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.083 -2.241 10.927 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.700 -0.865 10.035 1.00 0.00 H new ATOM 225 N GLY A 19 4.028 -3.635 8.672 1.00 0.00 N ATOM 226 CA GLY A 19 3.113 -4.760 8.736 1.00 0.00 C ATOM 227 C GLY A 19 1.950 -4.508 9.676 1.00 0.00 C ATOM 228 O GLY A 19 1.700 -5.293 10.591 1.00 0.00 O ATOM 0 H GLY A 19 3.593 -2.741 8.444 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.730 -4.970 7.737 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.655 -5.647 9.063 1.00 0.00 H new ATOM 232 N LYS A 20 1.238 -3.409 9.451 1.00 0.00 N ATOM 233 CA LYS A 20 0.095 -3.055 10.285 1.00 0.00 C ATOM 234 C LYS A 20 -1.205 -3.144 9.492 1.00 0.00 C ATOM 235 O LYS A 20 -1.300 -2.629 8.378 1.00 0.00 O ATOM 236 CB LYS A 20 0.266 -1.641 10.846 1.00 0.00 C ATOM 237 CG LYS A 20 -0.533 -1.389 12.113 1.00 0.00 C ATOM 238 CD LYS A 20 -0.062 -0.135 12.829 1.00 0.00 C ATOM 239 CE LYS A 20 -1.085 0.342 13.849 1.00 0.00 C ATOM 240 NZ LYS A 20 -2.116 1.222 13.231 1.00 0.00 N ATOM 0 H LYS A 20 1.432 -2.748 8.699 1.00 0.00 H new ATOM 0 HA LYS A 20 0.046 -3.764 11.111 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.322 -1.466 11.051 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.035 -0.919 10.087 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.590 -1.292 11.864 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.440 -2.246 12.780 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.886 -0.334 13.329 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.122 0.654 12.100 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.570 -0.520 14.307 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.577 0.883 14.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.953 2.207 13.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.055 1.154 12.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.061 0.921 13.542 1.00 0.00 H new ATOM 254 N ALA A 21 -2.204 -3.800 10.073 1.00 0.00 N ATOM 255 CA ALA A 21 -3.499 -3.953 9.422 1.00 0.00 C ATOM 256 C ALA A 21 -4.435 -2.805 9.785 1.00 0.00 C ATOM 257 O ALA A 21 -4.450 -2.339 10.924 1.00 0.00 O ATOM 258 CB ALA A 21 -4.126 -5.287 9.801 1.00 0.00 C ATOM 0 H ALA A 21 -2.141 -4.234 10.994 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.341 -3.931 8.344 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.093 -5.388 9.308 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.471 -6.099 9.486 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.264 -5.330 10.881 1.00 0.00 H new ATOM 264 N PHE A 22 -5.214 -2.352 8.808 1.00 0.00 N ATOM 265 CA PHE A 22 -6.152 -1.256 9.024 1.00 0.00 C ATOM 266 C PHE A 22 -7.534 -1.608 8.480 1.00 0.00 C ATOM 267 O PHE A 22 -7.757 -2.717 7.993 1.00 0.00 O ATOM 268 CB PHE A 22 -5.639 0.022 8.358 1.00 0.00 C ATOM 269 CG PHE A 22 -4.316 0.488 8.895 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.130 -0.008 8.379 1.00 0.00 C ATOM 271 CD2 PHE A 22 -4.259 1.423 9.916 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.911 0.419 8.872 1.00 0.00 C ATOM 273 CE2 PHE A 22 -3.044 1.855 10.413 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.868 1.353 9.890 1.00 0.00 C ATOM 0 H PHE A 22 -5.214 -2.727 7.859 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.235 -1.089 10.098 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.547 -0.149 7.285 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.376 0.814 8.493 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.158 -0.737 7.582 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.175 1.819 10.328 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.993 0.023 8.462 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.014 2.584 11.209 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.917 1.690 10.276 1.00 0.00 H new ATOM 284 N ILE A 23 -8.457 -0.656 8.567 1.00 0.00 N ATOM 285 CA ILE A 23 -9.816 -0.864 8.082 1.00 0.00 C ATOM 286 C ILE A 23 -10.050 -0.127 6.768 1.00 0.00 C ATOM 287 O ILE A 23 -10.618 -0.682 5.828 1.00 0.00 O ATOM 288 CB ILE A 23 -10.859 -0.396 9.114 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.274 -0.649 8.592 1.00 0.00 C ATOM 290 CG2 ILE A 23 -10.663 1.079 9.433 1.00 0.00 C ATOM 291 CD1 ILE A 23 -13.325 -0.670 9.680 1.00 0.00 C ATOM 0 H ILE A 23 -8.289 0.266 8.969 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.933 -1.935 7.920 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.723 -0.968 10.032 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -12.529 0.124 7.867 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.292 -1.601 8.062 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.407 1.395 10.164 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.665 1.233 9.842 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.776 1.667 8.522 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -14.304 -0.854 9.237 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -13.095 -1.462 10.393 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -13.335 0.291 10.195 1.00 0.00 H new ATOM 303 N GLN A 24 -9.607 1.125 6.711 1.00 0.00 N ATOM 304 CA GLN A 24 -9.768 1.937 5.511 1.00 0.00 C ATOM 305 C GLN A 24 -8.429 2.507 5.056 1.00 0.00 C ATOM 306 O GLN A 24 -7.537 2.751 5.869 1.00 0.00 O ATOM 307 CB GLN A 24 -10.759 3.074 5.769 1.00 0.00 C ATOM 308 CG GLN A 24 -12.171 2.595 6.064 1.00 0.00 C ATOM 309 CD GLN A 24 -13.179 3.727 6.082 1.00 0.00 C ATOM 310 OE1 GLN A 24 -12.982 4.739 6.756 1.00 0.00 O ATOM 311 NE2 GLN A 24 -14.267 3.563 5.339 1.00 0.00 N ATOM 0 H GLN A 24 -9.134 1.598 7.481 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.158 1.297 4.719 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.404 3.671 6.609 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.781 3.730 4.899 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.466 1.862 5.313 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.184 2.086 7.028 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.390 2.708 4.796 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.980 4.292 5.311 1.00 0.00 H new ATOM 320 N LYS A 25 -8.294 2.717 3.751 1.00 0.00 N ATOM 321 CA LYS A 25 -7.064 3.260 3.186 1.00 0.00 C ATOM 322 C LYS A 25 -6.639 4.527 3.922 1.00 0.00 C ATOM 323 O LYS A 25 -5.463 4.710 4.233 1.00 0.00 O ATOM 324 CB LYS A 25 -7.251 3.560 1.697 1.00 0.00 C ATOM 325 CG LYS A 25 -6.899 2.392 0.792 1.00 0.00 C ATOM 326 CD LYS A 25 -5.436 2.424 0.384 1.00 0.00 C ATOM 327 CE LYS A 25 -5.123 1.356 -0.652 1.00 0.00 C ATOM 328 NZ LYS A 25 -5.777 1.643 -1.959 1.00 0.00 N ATOM 0 H LYS A 25 -9.022 2.519 3.064 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.279 2.513 3.304 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.288 3.846 1.520 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.633 4.417 1.427 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.114 1.455 1.306 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.527 2.419 -0.099 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.191 3.407 -0.019 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.809 2.275 1.263 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.044 1.291 -0.792 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.456 0.385 -0.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.360 1.039 -2.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.796 1.448 -1.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.632 2.642 -2.208 1.00 0.00 H new ATOM 342 N SER A 26 -7.605 5.397 4.198 1.00 0.00 N ATOM 343 CA SER A 26 -7.331 6.647 4.896 1.00 0.00 C ATOM 344 C SER A 26 -6.673 6.383 6.247 1.00 0.00 C ATOM 345 O SER A 26 -5.632 6.957 6.567 1.00 0.00 O ATOM 346 CB SER A 26 -8.624 7.441 5.092 1.00 0.00 C ATOM 347 OG SER A 26 -9.001 8.106 3.899 1.00 0.00 O ATOM 0 H SER A 26 -8.584 5.259 3.949 1.00 0.00 H new ATOM 0 HA SER A 26 -6.643 7.232 4.285 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.423 6.769 5.405 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.489 8.170 5.891 1.00 0.00 H new ATOM 0 HG SER A 26 -9.831 8.605 4.051 1.00 0.00 H new ATOM 353 N THR A 27 -7.289 5.509 7.037 1.00 0.00 N ATOM 354 CA THR A 27 -6.766 5.169 8.354 1.00 0.00 C ATOM 355 C THR A 27 -5.319 4.698 8.266 1.00 0.00 C ATOM 356 O THR A 27 -4.503 4.998 9.138 1.00 0.00 O ATOM 357 CB THR A 27 -7.611 4.071 9.027 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.956 4.528 9.205 1.00 0.00 O ATOM 359 CG2 THR A 27 -7.019 3.683 10.374 1.00 0.00 C ATOM 0 H THR A 27 -8.151 5.024 6.787 1.00 0.00 H new ATOM 0 HA THR A 27 -6.814 6.076 8.957 1.00 0.00 H new ATOM 0 HB THR A 27 -7.609 3.194 8.380 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.487 3.824 9.632 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.632 2.906 10.831 1.00 0.00 H new ATOM 0 HG22 THR A 27 -6.005 3.308 10.232 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.995 4.556 11.026 1.00 0.00 H new ATOM 367 N LEU A 28 -5.005 3.960 7.207 1.00 0.00 N ATOM 368 CA LEU A 28 -3.655 3.447 7.004 1.00 0.00 C ATOM 369 C LEU A 28 -2.681 4.583 6.707 1.00 0.00 C ATOM 370 O LEU A 28 -1.655 4.724 7.372 1.00 0.00 O ATOM 371 CB LEU A 28 -3.639 2.434 5.858 1.00 0.00 C ATOM 372 CG LEU A 28 -2.312 2.284 5.113 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.283 1.587 5.989 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.514 1.518 3.813 1.00 0.00 C ATOM 0 H LEU A 28 -5.668 3.703 6.475 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.339 2.952 7.922 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.921 1.460 6.257 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.407 2.718 5.138 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.939 3.279 4.872 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.345 1.489 5.442 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.116 2.174 6.892 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.648 0.597 6.262 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.559 1.421 3.296 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.910 0.527 4.033 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.217 2.057 3.178 1.00 0.00 H new ATOM 386 N SER A 29 -3.010 5.392 5.704 1.00 0.00 N ATOM 387 CA SER A 29 -2.164 6.514 5.318 1.00 0.00 C ATOM 388 C SER A 29 -1.702 7.294 6.545 1.00 0.00 C ATOM 389 O SER A 29 -0.519 7.599 6.692 1.00 0.00 O ATOM 390 CB SER A 29 -2.916 7.443 4.363 1.00 0.00 C ATOM 391 OG SER A 29 -4.072 7.982 4.980 1.00 0.00 O ATOM 0 H SER A 29 -3.857 5.290 5.145 1.00 0.00 H new ATOM 0 HA SER A 29 -1.286 6.116 4.810 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.259 8.252 4.045 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.202 6.894 3.466 1.00 0.00 H new ATOM 0 HG SER A 29 -4.604 7.256 5.368 1.00 0.00 H new ATOM 397 N MET A 30 -2.646 7.614 7.424 1.00 0.00 N ATOM 398 CA MET A 30 -2.337 8.358 8.640 1.00 0.00 C ATOM 399 C MET A 30 -1.139 7.749 9.361 1.00 0.00 C ATOM 400 O MET A 30 -0.349 8.459 9.983 1.00 0.00 O ATOM 401 CB MET A 30 -3.550 8.380 9.572 1.00 0.00 C ATOM 402 CG MET A 30 -4.817 8.896 8.909 1.00 0.00 C ATOM 403 SD MET A 30 -5.943 9.681 10.078 1.00 0.00 S ATOM 404 CE MET A 30 -7.525 9.116 9.457 1.00 0.00 C ATOM 0 H MET A 30 -3.631 7.370 7.317 1.00 0.00 H new ATOM 0 HA MET A 30 -2.087 9.380 8.356 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.730 7.372 9.945 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.322 9.004 10.437 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.550 9.612 8.131 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.328 8.068 8.418 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.319 9.749 9.853 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.528 9.169 8.368 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.692 8.086 9.771 1.00 0.00 H new ATOM 414 N HIS A 31 -1.010 6.429 9.272 1.00 0.00 N ATOM 415 CA HIS A 31 0.093 5.724 9.916 1.00 0.00 C ATOM 416 C HIS A 31 1.321 5.695 9.011 1.00 0.00 C ATOM 417 O HIS A 31 2.399 6.145 9.399 1.00 0.00 O ATOM 418 CB HIS A 31 -0.325 4.297 10.273 1.00 0.00 C ATOM 419 CG HIS A 31 0.823 3.337 10.348 1.00 0.00 C ATOM 420 ND1 HIS A 31 1.546 3.118 11.501 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.369 2.537 9.403 1.00 0.00 C ATOM 422 CE1 HIS A 31 2.490 2.224 11.262 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.404 1.855 9.996 1.00 0.00 N ATOM 0 H HIS A 31 -1.655 5.826 8.761 1.00 0.00 H new ATOM 0 HA HIS A 31 0.349 6.259 10.830 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.842 4.308 11.233 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.039 3.940 9.531 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.379 3.574 12.398 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.051 2.451 8.375 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.209 1.857 11.979 1.00 0.00 H new ATOM 431 N GLN A 32 1.150 5.163 7.806 1.00 0.00 N ATOM 432 CA GLN A 32 2.245 5.074 6.847 1.00 0.00 C ATOM 433 C GLN A 32 3.115 6.326 6.898 1.00 0.00 C ATOM 434 O GLN A 32 4.299 6.285 6.562 1.00 0.00 O ATOM 435 CB GLN A 32 1.699 4.876 5.433 1.00 0.00 C ATOM 436 CG GLN A 32 1.499 3.417 5.056 1.00 0.00 C ATOM 437 CD GLN A 32 1.276 3.223 3.570 1.00 0.00 C ATOM 438 OE1 GLN A 32 2.111 2.642 2.875 1.00 0.00 O ATOM 439 NE2 GLN A 32 0.144 3.709 3.072 1.00 0.00 N ATOM 0 H GLN A 32 0.264 4.787 7.470 1.00 0.00 H new ATOM 0 HA GLN A 32 2.860 4.214 7.114 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.747 5.399 5.344 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.384 5.336 4.721 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.372 2.843 5.366 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.644 3.018 5.603 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.520 4.183 3.684 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.061 3.608 2.078 1.00 0.00 H new ATOM 448 N ARG A 33 2.521 7.437 7.320 1.00 0.00 N ATOM 449 CA ARG A 33 3.241 8.701 7.413 1.00 0.00 C ATOM 450 C ARG A 33 4.544 8.529 8.189 1.00 0.00 C ATOM 451 O ARG A 33 5.595 9.016 7.772 1.00 0.00 O ATOM 452 CB ARG A 33 2.369 9.761 8.090 1.00 0.00 C ATOM 453 CG ARG A 33 2.198 9.546 9.584 1.00 0.00 C ATOM 454 CD ARG A 33 1.206 10.533 10.180 1.00 0.00 C ATOM 455 NE ARG A 33 0.186 10.933 9.214 1.00 0.00 N ATOM 456 CZ ARG A 33 0.352 11.913 8.333 1.00 0.00 C ATOM 457 NH1 ARG A 33 1.491 12.590 8.296 1.00 0.00 N ATOM 458 NH2 ARG A 33 -0.624 12.218 7.487 1.00 0.00 N ATOM 0 H ARG A 33 1.542 7.487 7.603 1.00 0.00 H new ATOM 0 HA ARG A 33 3.481 9.029 6.401 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.810 10.744 7.921 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.387 9.767 7.618 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.856 8.528 9.769 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.162 9.653 10.081 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.726 10.084 11.050 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.740 11.416 10.531 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.703 10.432 9.216 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.243 12.359 8.945 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.615 13.342 7.618 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.502 11.700 7.513 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.496 12.971 6.811 1.00 0.00 H new ATOM 472 N ILE A 34 4.466 7.833 9.318 1.00 0.00 N ATOM 473 CA ILE A 34 5.639 7.596 10.151 1.00 0.00 C ATOM 474 C ILE A 34 6.790 7.024 9.330 1.00 0.00 C ATOM 475 O ILE A 34 7.955 7.131 9.714 1.00 0.00 O ATOM 476 CB ILE A 34 5.321 6.632 11.310 1.00 0.00 C ATOM 477 CG1 ILE A 34 5.026 5.231 10.770 1.00 0.00 C ATOM 478 CG2 ILE A 34 4.145 7.152 12.123 1.00 0.00 C ATOM 479 CD1 ILE A 34 5.406 4.123 11.727 1.00 0.00 C ATOM 0 H ILE A 34 3.604 7.423 9.677 1.00 0.00 H new ATOM 0 HA ILE A 34 5.934 8.561 10.563 1.00 0.00 H new ATOM 0 HB ILE A 34 6.191 6.573 11.964 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.963 5.155 10.542 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.564 5.091 9.832 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.932 6.460 12.938 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.391 8.132 12.533 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.268 7.237 11.481 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.169 3.158 11.279 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.475 4.173 11.936 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.849 4.238 12.657 1.00 0.00 H new ATOM 491 N HIS A 35 6.455 6.417 8.195 1.00 0.00 N ATOM 492 CA HIS A 35 7.461 5.829 7.317 1.00 0.00 C ATOM 493 C HIS A 35 7.960 6.853 6.301 1.00 0.00 C ATOM 494 O HIS A 35 8.558 6.493 5.287 1.00 0.00 O ATOM 495 CB HIS A 35 6.888 4.611 6.593 1.00 0.00 C ATOM 496 CG HIS A 35 6.621 3.447 7.497 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.606 2.577 7.913 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.473 3.013 8.067 1.00 0.00 C ATOM 499 CE1 HIS A 35 7.075 1.656 8.698 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.781 1.899 8.808 1.00 0.00 N ATOM 0 H HIS A 35 5.496 6.320 7.862 1.00 0.00 H new ATOM 0 HA HIS A 35 8.304 5.512 7.931 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.960 4.896 6.098 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.583 4.302 5.813 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.591 2.635 7.655 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.496 3.460 7.959 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.608 0.843 9.169 1.00 0.00 H new ATOM 508 N ARG A 36 7.708 8.127 6.580 1.00 0.00 N ATOM 509 CA ARG A 36 8.129 9.202 5.689 1.00 0.00 C ATOM 510 C ARG A 36 8.823 10.315 6.470 1.00 0.00 C ATOM 511 O ARG A 36 9.773 10.928 5.985 1.00 0.00 O ATOM 512 CB ARG A 36 6.926 9.768 4.933 1.00 0.00 C ATOM 513 CG ARG A 36 6.408 8.850 3.838 1.00 0.00 C ATOM 514 CD ARG A 36 5.646 7.668 4.417 1.00 0.00 C ATOM 515 NE ARG A 36 4.599 7.197 3.514 1.00 0.00 N ATOM 516 CZ ARG A 36 4.829 6.415 2.465 1.00 0.00 C ATOM 517 NH1 ARG A 36 6.064 6.018 2.189 1.00 0.00 N ATOM 518 NH2 ARG A 36 3.824 6.028 1.691 1.00 0.00 N ATOM 0 H ARG A 36 7.214 8.441 7.416 1.00 0.00 H new ATOM 0 HA ARG A 36 8.838 8.789 4.972 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.122 9.964 5.642 1.00 0.00 H new ATOM 0 HB3 ARG A 36 7.203 10.726 4.492 1.00 0.00 H new ATOM 0 HG2 ARG A 36 5.757 9.412 3.169 1.00 0.00 H new ATOM 0 HG3 ARG A 36 7.244 8.488 3.240 1.00 0.00 H new ATOM 0 HD2 ARG A 36 6.341 6.854 4.622 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.201 7.955 5.370 1.00 0.00 H new ATOM 0 HE ARG A 36 3.638 7.484 3.699 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.839 6.313 2.783 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.239 5.418 1.383 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.873 6.331 1.901 1.00 0.00 H new ATOM 0 HH22 ARG A 36 4.002 5.428 0.886 1.00 0.00 H new ATOM 532 N GLY A 37 8.339 10.571 7.682 1.00 0.00 N ATOM 533 CA GLY A 37 8.923 11.610 8.509 1.00 0.00 C ATOM 534 C GLY A 37 10.304 11.241 9.015 1.00 0.00 C ATOM 535 O GLY A 37 11.311 11.688 8.468 1.00 0.00 O ATOM 0 H GLY A 37 7.553 10.077 8.105 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.985 12.535 7.935 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.268 11.805 9.358 1.00 0.00 H new ATOM 539 N GLU A 38 10.350 10.423 10.062 1.00 0.00 N ATOM 540 CA GLU A 38 11.618 9.997 10.642 1.00 0.00 C ATOM 541 C GLU A 38 11.699 8.475 10.716 1.00 0.00 C ATOM 542 O GLU A 38 10.711 7.778 10.483 1.00 0.00 O ATOM 543 CB GLU A 38 11.792 10.596 12.039 1.00 0.00 C ATOM 544 CG GLU A 38 11.908 12.111 12.042 1.00 0.00 C ATOM 545 CD GLU A 38 13.089 12.608 11.231 1.00 0.00 C ATOM 546 OE1 GLU A 38 14.239 12.397 11.669 1.00 0.00 O ATOM 547 OE2 GLU A 38 12.864 13.207 10.159 1.00 0.00 O ATOM 0 H GLU A 38 9.525 10.043 10.525 1.00 0.00 H new ATOM 0 HA GLU A 38 12.421 10.355 9.998 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.944 10.304 12.658 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.684 10.171 12.499 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.990 12.543 11.642 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.004 12.462 13.069 1.00 0.00 H new ATOM 554 N LYS A 39 12.882 7.966 11.041 1.00 0.00 N ATOM 555 CA LYS A 39 13.094 6.527 11.146 1.00 0.00 C ATOM 556 C LYS A 39 13.861 6.182 12.419 1.00 0.00 C ATOM 557 O LYS A 39 14.685 6.957 12.905 1.00 0.00 O ATOM 558 CB LYS A 39 13.856 6.012 9.923 1.00 0.00 C ATOM 559 CG LYS A 39 13.078 6.138 8.625 1.00 0.00 C ATOM 560 CD LYS A 39 13.974 5.925 7.416 1.00 0.00 C ATOM 561 CE LYS A 39 13.212 6.130 6.115 1.00 0.00 C ATOM 562 NZ LYS A 39 12.838 7.557 5.910 1.00 0.00 N ATOM 0 H LYS A 39 13.710 8.529 11.237 1.00 0.00 H new ATOM 0 HA LYS A 39 12.118 6.043 11.188 1.00 0.00 H new ATOM 0 HB2 LYS A 39 14.792 6.562 9.831 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.116 4.965 10.081 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.269 5.408 8.612 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.618 7.125 8.569 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.815 6.616 7.459 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.388 4.917 7.442 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.824 5.791 5.279 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.312 5.516 6.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.474 7.685 4.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.103 7.825 6.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.675 8.158 6.047 1.00 0.00 H new ATOM 576 N PRO A 40 13.586 4.992 12.972 1.00 0.00 N ATOM 577 CA PRO A 40 14.242 4.516 14.194 1.00 0.00 C ATOM 578 C PRO A 40 15.713 4.183 13.971 1.00 0.00 C ATOM 579 O PRO A 40 16.494 4.112 14.919 1.00 0.00 O ATOM 580 CB PRO A 40 13.455 3.252 14.550 1.00 0.00 C ATOM 581 CG PRO A 40 12.892 2.780 13.254 1.00 0.00 C ATOM 582 CD PRO A 40 12.615 4.017 12.447 1.00 0.00 C ATOM 0 HA PRO A 40 14.238 5.272 14.979 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.100 2.497 15.000 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.665 3.467 15.270 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.596 2.127 12.738 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.980 2.205 13.411 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.758 3.842 11.381 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.589 4.361 12.578 1.00 0.00 H new ATOM 590 N SER A 41 16.084 3.980 12.711 1.00 0.00 N ATOM 591 CA SER A 41 17.462 3.651 12.363 1.00 0.00 C ATOM 592 C SER A 41 18.385 4.838 12.620 1.00 0.00 C ATOM 593 O SER A 41 18.260 5.885 11.987 1.00 0.00 O ATOM 594 CB SER A 41 17.553 3.228 10.896 1.00 0.00 C ATOM 595 OG SER A 41 18.902 3.047 10.500 1.00 0.00 O ATOM 0 H SER A 41 15.450 4.037 11.914 1.00 0.00 H new ATOM 0 HA SER A 41 17.782 2.821 12.993 1.00 0.00 H new ATOM 0 HB2 SER A 41 16.999 2.301 10.747 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.084 3.984 10.266 1.00 0.00 H new ATOM 0 HG SER A 41 18.933 2.775 9.559 1.00 0.00 H new ATOM 601 N GLY A 42 19.314 4.666 13.556 1.00 0.00 N ATOM 602 CA GLY A 42 20.246 5.730 13.882 1.00 0.00 C ATOM 603 C GLY A 42 21.682 5.247 13.935 1.00 0.00 C ATOM 604 O GLY A 42 21.954 4.060 14.110 1.00 0.00 O ATOM 0 H GLY A 42 19.438 3.809 14.094 1.00 0.00 H new ATOM 0 HA2 GLY A 42 20.160 6.524 13.140 1.00 0.00 H new ATOM 0 HA3 GLY A 42 19.976 6.163 14.845 1.00 0.00 H new ATOM 608 N PRO A 43 22.630 6.183 13.778 1.00 0.00 N ATOM 609 CA PRO A 43 24.062 5.870 13.804 1.00 0.00 C ATOM 610 C PRO A 43 24.544 5.474 15.196 1.00 0.00 C ATOM 611 O PRO A 43 24.438 6.251 16.144 1.00 0.00 O ATOM 612 CB PRO A 43 24.720 7.180 13.364 1.00 0.00 C ATOM 613 CG PRO A 43 23.738 8.238 13.730 1.00 0.00 C ATOM 614 CD PRO A 43 22.378 7.618 13.565 1.00 0.00 C ATOM 0 HA PRO A 43 24.304 5.020 13.166 1.00 0.00 H new ATOM 0 HB2 PRO A 43 25.674 7.333 13.869 1.00 0.00 H new ATOM 0 HB3 PRO A 43 24.923 7.181 12.293 1.00 0.00 H new ATOM 0 HG2 PRO A 43 23.891 8.574 14.755 1.00 0.00 H new ATOM 0 HG3 PRO A 43 23.849 9.112 13.088 1.00 0.00 H new ATOM 0 HD2 PRO A 43 21.666 8.013 14.289 1.00 0.00 H new ATOM 0 HD3 PRO A 43 21.966 7.811 12.575 1.00 0.00 H new ATOM 622 N SER A 44 25.073 4.260 15.310 1.00 0.00 N ATOM 623 CA SER A 44 25.568 3.759 16.588 1.00 0.00 C ATOM 624 C SER A 44 26.897 4.417 16.951 1.00 0.00 C ATOM 625 O SER A 44 27.651 4.841 16.076 1.00 0.00 O ATOM 626 CB SER A 44 25.737 2.240 16.533 1.00 0.00 C ATOM 627 OG SER A 44 26.871 1.879 15.764 1.00 0.00 O ATOM 0 H SER A 44 25.170 3.605 14.534 1.00 0.00 H new ATOM 0 HA SER A 44 24.836 4.009 17.356 1.00 0.00 H new ATOM 0 HB2 SER A 44 25.839 1.846 17.544 1.00 0.00 H new ATOM 0 HB3 SER A 44 24.844 1.787 16.103 1.00 0.00 H new ATOM 0 HG SER A 44 26.957 0.903 15.746 1.00 0.00 H new ATOM 633 N SER A 45 27.175 4.497 18.248 1.00 0.00 N ATOM 634 CA SER A 45 28.410 5.105 18.728 1.00 0.00 C ATOM 635 C SER A 45 29.548 4.089 18.741 1.00 0.00 C ATOM 636 O SER A 45 29.645 3.260 19.644 1.00 0.00 O ATOM 637 CB SER A 45 28.208 5.679 20.132 1.00 0.00 C ATOM 638 OG SER A 45 27.411 6.850 20.095 1.00 0.00 O ATOM 0 H SER A 45 26.562 4.149 18.985 1.00 0.00 H new ATOM 0 HA SER A 45 28.676 5.913 18.047 1.00 0.00 H new ATOM 0 HB2 SER A 45 27.733 4.932 20.769 1.00 0.00 H new ATOM 0 HB3 SER A 45 29.176 5.908 20.577 1.00 0.00 H new ATOM 0 HG SER A 45 27.296 7.196 21.005 1.00 0.00 H new ATOM 644 N GLY A 46 30.408 4.161 17.729 1.00 0.00 N ATOM 645 CA GLY A 46 31.528 3.242 17.642 1.00 0.00 C ATOM 646 C GLY A 46 32.264 3.350 16.321 1.00 0.00 C ATOM 647 O GLY A 46 33.312 3.992 16.270 1.00 0.00 O ATOM 0 H GLY A 46 30.349 4.839 16.969 1.00 0.00 H new ATOM 0 HA2 GLY A 46 32.222 3.441 18.459 1.00 0.00 H new ATOM 0 HA3 GLY A 46 31.168 2.221 17.772 1.00 0.00 H new TER 651 GLY A 46 HETATM 652 ZN ZN A 201 3.922 0.946 8.888 1.00 0.00 ZN