USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 350 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 14 HIS HD1 : A 14 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 37 HIS HD1 : A 37 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD NoAdj-H: A 42 HIS HD1 : A 42 HIS ND1 : A 401 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 158:sc= 0.839 USER MOD Single : A 9 SER OG : rot 180:sc= -1.31 USER MOD Single : A 13 GLN : amide:sc= -0.0931 X(o=-0.093,f=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0.139 K(o=0.14,f=-0.48) USER MOD Single : A 36 SER OG : rot -61:sc= 0.914 USER MOD Single : A 38 THR OG1 : rot -68:sc= 0.631 USER MOD Single : A 39 HIS : no HD1:sc= -0.2 X(o=-0.2,f=0.042) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot -59:sc=0.000618 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -24.816 -14.353 9.677 1.00 0.00 N ATOM 2 CA GLY A 1 -23.477 -14.577 9.165 1.00 0.00 C ATOM 3 C GLY A 1 -22.629 -15.411 10.104 1.00 0.00 C ATOM 4 O GLY A 1 -22.367 -15.009 11.237 1.00 0.00 O ATOM 0 H1 GLY A 1 -25.355 -13.778 8.999 1.00 0.00 H new ATOM 0 H2 GLY A 1 -25.293 -15.267 9.813 1.00 0.00 H new ATOM 0 H3 GLY A 1 -24.760 -13.853 10.587 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -23.540 -15.076 8.198 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -22.990 -13.616 8.997 1.00 0.00 H new ATOM 8 N SER A 2 -22.200 -16.578 9.633 1.00 0.00 N ATOM 9 CA SER A 2 -21.381 -17.474 10.440 1.00 0.00 C ATOM 10 C SER A 2 -19.972 -17.589 9.865 1.00 0.00 C ATOM 11 O SER A 2 -18.989 -17.266 10.532 1.00 0.00 O ATOM 12 CB SER A 2 -22.027 -18.859 10.518 1.00 0.00 C ATOM 13 OG SER A 2 -23.245 -18.813 11.241 1.00 0.00 O ATOM 0 H SER A 2 -22.406 -16.925 8.696 1.00 0.00 H new ATOM 0 HA SER A 2 -21.312 -17.056 11.444 1.00 0.00 H new ATOM 0 HB2 SER A 2 -22.212 -19.235 9.512 1.00 0.00 H new ATOM 0 HB3 SER A 2 -21.341 -19.557 10.998 1.00 0.00 H new ATOM 0 HG SER A 2 -23.639 -19.710 11.275 1.00 0.00 H new ATOM 19 N SER A 3 -19.883 -18.053 8.623 1.00 0.00 N ATOM 20 CA SER A 3 -18.596 -18.215 7.958 1.00 0.00 C ATOM 21 C SER A 3 -18.286 -17.011 7.073 1.00 0.00 C ATOM 22 O SER A 3 -19.189 -16.372 6.536 1.00 0.00 O ATOM 23 CB SER A 3 -18.589 -19.494 7.119 1.00 0.00 C ATOM 24 OG SER A 3 -19.655 -19.498 6.185 1.00 0.00 O ATOM 0 H SER A 3 -20.687 -18.323 8.057 1.00 0.00 H new ATOM 0 HA SER A 3 -17.825 -18.288 8.725 1.00 0.00 H new ATOM 0 HB2 SER A 3 -17.639 -19.581 6.592 1.00 0.00 H new ATOM 0 HB3 SER A 3 -18.671 -20.362 7.773 1.00 0.00 H new ATOM 0 HG SER A 3 -19.627 -20.325 5.660 1.00 0.00 H new ATOM 30 N GLY A 4 -16.999 -16.708 6.926 1.00 0.00 N ATOM 31 CA GLY A 4 -16.592 -15.582 6.106 1.00 0.00 C ATOM 32 C GLY A 4 -15.421 -14.825 6.702 1.00 0.00 C ATOM 33 O GLY A 4 -15.610 -13.851 7.430 1.00 0.00 O ATOM 0 H GLY A 4 -16.232 -17.222 7.360 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.322 -15.939 5.112 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.435 -14.902 5.983 1.00 0.00 H new ATOM 37 N SER A 5 -14.209 -15.274 6.393 1.00 0.00 N ATOM 38 CA SER A 5 -13.003 -14.636 6.908 1.00 0.00 C ATOM 39 C SER A 5 -13.099 -13.118 6.787 1.00 0.00 C ATOM 40 O SER A 5 -13.470 -12.590 5.738 1.00 0.00 O ATOM 41 CB SER A 5 -11.771 -15.142 6.156 1.00 0.00 C ATOM 42 OG SER A 5 -10.578 -14.782 6.830 1.00 0.00 O ATOM 0 H SER A 5 -14.036 -16.077 5.789 1.00 0.00 H new ATOM 0 HA SER A 5 -12.907 -14.895 7.963 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.822 -16.226 6.055 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.761 -14.728 5.148 1.00 0.00 H new ATOM 0 HG SER A 5 -9.805 -15.119 6.330 1.00 0.00 H new ATOM 48 N SER A 6 -12.760 -12.421 7.867 1.00 0.00 N ATOM 49 CA SER A 6 -12.810 -10.964 7.884 1.00 0.00 C ATOM 50 C SER A 6 -11.421 -10.370 7.675 1.00 0.00 C ATOM 51 O SER A 6 -10.419 -10.935 8.114 1.00 0.00 O ATOM 52 CB SER A 6 -13.396 -10.469 9.208 1.00 0.00 C ATOM 53 OG SER A 6 -12.416 -10.472 10.232 1.00 0.00 O ATOM 0 H SER A 6 -12.448 -12.842 8.742 1.00 0.00 H new ATOM 0 HA SER A 6 -13.452 -10.637 7.066 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.790 -9.461 9.081 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.233 -11.104 9.499 1.00 0.00 H new ATOM 0 HG SER A 6 -12.678 -9.844 10.937 1.00 0.00 H new ATOM 59 N GLY A 7 -11.368 -9.225 7.001 1.00 0.00 N ATOM 60 CA GLY A 7 -10.098 -8.572 6.745 1.00 0.00 C ATOM 61 C GLY A 7 -9.658 -7.688 7.895 1.00 0.00 C ATOM 62 O GLY A 7 -9.986 -6.503 7.935 1.00 0.00 O ATOM 0 H GLY A 7 -12.183 -8.738 6.628 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.335 -9.328 6.560 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.178 -7.971 5.839 1.00 0.00 H new ATOM 66 N GLU A 8 -8.916 -8.267 8.834 1.00 0.00 N ATOM 67 CA GLU A 8 -8.433 -7.523 9.992 1.00 0.00 C ATOM 68 C GLU A 8 -6.912 -7.404 9.967 1.00 0.00 C ATOM 69 O GLU A 8 -6.199 -8.390 10.150 1.00 0.00 O ATOM 70 CB GLU A 8 -8.881 -8.204 11.286 1.00 0.00 C ATOM 71 CG GLU A 8 -10.326 -7.914 11.658 1.00 0.00 C ATOM 72 CD GLU A 8 -10.891 -8.926 12.635 1.00 0.00 C ATOM 73 OE1 GLU A 8 -10.107 -9.488 13.429 1.00 0.00 O ATOM 74 OE2 GLU A 8 -12.118 -9.156 12.607 1.00 0.00 O ATOM 0 H GLU A 8 -8.636 -9.248 8.816 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.859 -6.521 9.951 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.750 -9.281 11.184 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.233 -7.880 12.100 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.392 -6.917 12.094 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.936 -7.907 10.754 1.00 0.00 H new ATOM 81 N SER A 9 -6.423 -6.190 9.737 1.00 0.00 N ATOM 82 CA SER A 9 -4.987 -5.941 9.684 1.00 0.00 C ATOM 83 C SER A 9 -4.585 -4.857 10.679 1.00 0.00 C ATOM 84 O SER A 9 -4.875 -3.677 10.481 1.00 0.00 O ATOM 85 CB SER A 9 -4.571 -5.531 8.270 1.00 0.00 C ATOM 86 OG SER A 9 -3.207 -5.831 8.032 1.00 0.00 O ATOM 0 H SER A 9 -7.000 -5.363 9.584 1.00 0.00 H new ATOM 0 HA SER A 9 -4.474 -6.864 9.953 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.193 -6.049 7.540 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.741 -4.463 8.133 1.00 0.00 H new ATOM 0 HG SER A 9 -2.967 -5.561 7.121 1.00 0.00 H new ATOM 92 N LEU A 10 -3.915 -5.266 11.751 1.00 0.00 N ATOM 93 CA LEU A 10 -3.473 -4.331 12.780 1.00 0.00 C ATOM 94 C LEU A 10 -2.000 -4.547 13.114 1.00 0.00 C ATOM 95 O LEU A 10 -1.510 -5.677 13.109 1.00 0.00 O ATOM 96 CB LEU A 10 -4.323 -4.490 14.041 1.00 0.00 C ATOM 97 CG LEU A 10 -5.835 -4.363 13.852 1.00 0.00 C ATOM 98 CD1 LEU A 10 -6.575 -5.130 14.938 1.00 0.00 C ATOM 99 CD2 LEU A 10 -6.251 -2.899 13.853 1.00 0.00 C ATOM 0 H LEU A 10 -3.666 -6.239 11.930 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.595 -3.319 12.394 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.112 -5.467 14.476 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.004 -3.742 14.767 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.099 -4.795 12.887 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.650 -5.028 14.787 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.300 -6.184 14.891 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.306 -4.728 15.915 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.330 -2.827 13.717 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.974 -2.443 14.803 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.748 -2.377 13.039 1.00 0.00 H new ATOM 111 N CYS A 11 -1.300 -3.457 13.408 1.00 0.00 N ATOM 112 CA CYS A 11 0.117 -3.525 13.747 1.00 0.00 C ATOM 113 C CYS A 11 0.371 -4.595 14.804 1.00 0.00 C ATOM 114 O CYS A 11 -0.341 -4.698 15.803 1.00 0.00 O ATOM 115 CB CYS A 11 0.608 -2.167 14.251 1.00 0.00 C ATOM 116 SG CYS A 11 2.386 -1.873 13.983 1.00 0.00 S ATOM 0 H CYS A 11 -1.691 -2.515 13.418 1.00 0.00 H new ATOM 0 HA CYS A 11 0.669 -3.791 12.846 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.041 -1.380 13.753 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.394 -2.088 15.317 1.00 0.00 H new ATOM 121 N PRO A 12 1.412 -5.412 14.581 1.00 0.00 N ATOM 122 CA PRO A 12 1.785 -6.488 15.504 1.00 0.00 C ATOM 123 C PRO A 12 2.358 -5.957 16.813 1.00 0.00 C ATOM 124 O PRO A 12 2.719 -6.729 17.701 1.00 0.00 O ATOM 125 CB PRO A 12 2.854 -7.264 14.729 1.00 0.00 C ATOM 126 CG PRO A 12 3.431 -6.270 13.782 1.00 0.00 C ATOM 127 CD PRO A 12 2.304 -5.347 13.411 1.00 0.00 C ATOM 0 HA PRO A 12 0.925 -7.092 15.795 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.617 -7.663 15.398 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.421 -8.112 14.198 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.250 -5.719 14.245 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.838 -6.763 12.899 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.658 -4.332 13.231 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.799 -5.674 12.502 1.00 0.00 H new ATOM 135 N GLN A 13 2.436 -4.635 16.926 1.00 0.00 N ATOM 136 CA GLN A 13 2.965 -4.001 18.128 1.00 0.00 C ATOM 137 C GLN A 13 2.047 -2.879 18.601 1.00 0.00 C ATOM 138 O GLN A 13 1.802 -2.726 19.799 1.00 0.00 O ATOM 139 CB GLN A 13 4.368 -3.451 17.865 1.00 0.00 C ATOM 140 CG GLN A 13 4.985 -2.757 19.069 1.00 0.00 C ATOM 141 CD GLN A 13 5.654 -3.727 20.022 1.00 0.00 C ATOM 142 OE1 GLN A 13 5.271 -3.833 21.188 1.00 0.00 O ATOM 143 NE2 GLN A 13 6.660 -4.440 19.532 1.00 0.00 N ATOM 0 H GLN A 13 2.140 -3.982 16.200 1.00 0.00 H new ATOM 0 HA GLN A 13 3.019 -4.756 18.912 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.018 -4.269 17.555 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.323 -2.747 17.034 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.718 -2.026 18.726 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.211 -2.206 19.602 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.944 -4.320 18.560 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.149 -5.108 20.128 1.00 0.00 H new ATOM 152 N HIS A 14 1.540 -2.096 17.654 1.00 0.00 N ATOM 153 CA HIS A 14 0.648 -0.988 17.974 1.00 0.00 C ATOM 154 C HIS A 14 -0.812 -1.401 17.812 1.00 0.00 C ATOM 155 O HIS A 14 -1.723 -0.636 18.129 1.00 0.00 O ATOM 156 CB HIS A 14 0.952 0.214 17.079 1.00 0.00 C ATOM 157 CG HIS A 14 2.357 0.717 17.208 1.00 0.00 C ATOM 158 ND1 HIS A 14 3.310 0.549 16.226 1.00 0.00 N ATOM 159 CD2 HIS A 14 2.968 1.388 18.212 1.00 0.00 C ATOM 160 CE1 HIS A 14 4.447 1.094 16.620 1.00 0.00 C ATOM 161 NE2 HIS A 14 4.266 1.610 17.823 1.00 0.00 N ATOM 0 H HIS A 14 1.732 -2.209 16.659 1.00 0.00 H new ATOM 0 HA HIS A 14 0.815 -0.709 19.014 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.767 -0.061 16.041 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.262 1.022 17.323 1.00 0.00 H new ATOM 0 HD2 HIS A 14 2.518 1.692 19.146 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.367 1.114 16.055 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.975 2.094 18.373 1.00 0.00 H new ATOM 169 N HIS A 15 -1.027 -2.616 17.317 1.00 0.00 N ATOM 170 CA HIS A 15 -2.376 -3.131 17.113 1.00 0.00 C ATOM 171 C HIS A 15 -3.294 -2.045 16.559 1.00 0.00 C ATOM 172 O HIS A 15 -4.466 -1.964 16.926 1.00 0.00 O ATOM 173 CB HIS A 15 -2.942 -3.672 18.426 1.00 0.00 C ATOM 174 CG HIS A 15 -2.423 -5.030 18.787 1.00 0.00 C ATOM 175 ND1 HIS A 15 -3.208 -6.164 18.774 1.00 0.00 N ATOM 176 CD2 HIS A 15 -1.189 -5.433 19.170 1.00 0.00 C ATOM 177 CE1 HIS A 15 -2.480 -7.205 19.136 1.00 0.00 C ATOM 178 NE2 HIS A 15 -1.251 -6.789 19.381 1.00 0.00 N ATOM 0 H HIS A 15 -0.284 -3.262 17.050 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.323 -3.942 16.387 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.703 -2.975 19.230 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.029 -3.715 18.354 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.318 -4.805 19.288 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.830 -8.223 19.218 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -0.474 -7.379 19.679 1.00 0.00 H new ATOM 186 N GLU A 16 -2.752 -1.212 15.676 1.00 0.00 N ATOM 187 CA GLU A 16 -3.523 -0.131 15.074 1.00 0.00 C ATOM 188 C GLU A 16 -3.774 -0.400 13.593 1.00 0.00 C ATOM 189 O GLU A 16 -3.023 -1.131 12.948 1.00 0.00 O ATOM 190 CB GLU A 16 -2.791 1.203 15.244 1.00 0.00 C ATOM 191 CG GLU A 16 -3.155 1.938 16.522 1.00 0.00 C ATOM 192 CD GLU A 16 -4.572 2.477 16.502 1.00 0.00 C ATOM 193 OE1 GLU A 16 -5.046 2.861 15.413 1.00 0.00 O ATOM 194 OE2 GLU A 16 -5.207 2.514 17.577 1.00 0.00 O ATOM 0 H GLU A 16 -1.783 -1.265 15.362 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.485 -0.078 15.584 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.716 1.022 15.232 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.016 1.843 14.390 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.039 1.263 17.370 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.459 2.763 16.673 1.00 0.00 H new ATOM 201 N ALA A 17 -4.837 0.195 13.062 1.00 0.00 N ATOM 202 CA ALA A 17 -5.188 0.020 11.658 1.00 0.00 C ATOM 203 C ALA A 17 -3.976 0.238 10.758 1.00 0.00 C ATOM 204 O ALA A 17 -3.329 1.285 10.813 1.00 0.00 O ATOM 205 CB ALA A 17 -6.311 0.971 11.272 1.00 0.00 C ATOM 0 H ALA A 17 -5.470 0.802 13.583 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.531 -1.005 11.520 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.563 0.829 10.221 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.188 0.766 11.886 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.988 2.000 11.432 1.00 0.00 H new ATOM 211 N LEU A 18 -3.673 -0.756 9.931 1.00 0.00 N ATOM 212 CA LEU A 18 -2.537 -0.673 9.019 1.00 0.00 C ATOM 213 C LEU A 18 -2.968 -0.133 7.660 1.00 0.00 C ATOM 214 O LEU A 18 -3.181 -0.895 6.716 1.00 0.00 O ATOM 215 CB LEU A 18 -1.891 -2.050 8.852 1.00 0.00 C ATOM 216 CG LEU A 18 -1.464 -2.753 10.141 1.00 0.00 C ATOM 217 CD1 LEU A 18 -1.116 -4.207 9.866 1.00 0.00 C ATOM 218 CD2 LEU A 18 -0.285 -2.031 10.776 1.00 0.00 C ATOM 0 H LEU A 18 -4.198 -1.629 9.873 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.808 0.015 9.447 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.593 -2.696 8.325 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.014 -1.943 8.213 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.300 -2.727 10.840 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.814 -4.691 10.795 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.987 -4.718 9.457 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.296 -4.256 9.149 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.006 -2.545 11.692 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.555 -2.025 10.081 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.570 -1.005 11.010 1.00 0.00 H new ATOM 230 N SER A 19 -3.094 1.187 7.566 1.00 0.00 N ATOM 231 CA SER A 19 -3.501 1.830 6.323 1.00 0.00 C ATOM 232 C SER A 19 -2.284 2.244 5.501 1.00 0.00 C ATOM 233 O SER A 19 -2.388 3.060 4.584 1.00 0.00 O ATOM 234 CB SER A 19 -4.372 3.053 6.618 1.00 0.00 C ATOM 235 OG SER A 19 -5.720 2.678 6.842 1.00 0.00 O ATOM 0 H SER A 19 -2.920 1.832 8.337 1.00 0.00 H new ATOM 0 HA SER A 19 -4.081 1.111 5.744 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.986 3.575 7.494 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.320 3.751 5.782 1.00 0.00 H new ATOM 0 HG SER A 19 -6.255 3.477 7.030 1.00 0.00 H new ATOM 241 N LEU A 20 -1.131 1.676 5.836 1.00 0.00 N ATOM 242 CA LEU A 20 0.108 1.985 5.130 1.00 0.00 C ATOM 243 C LEU A 20 0.960 0.732 4.954 1.00 0.00 C ATOM 244 O LEU A 20 0.765 -0.267 5.645 1.00 0.00 O ATOM 245 CB LEU A 20 0.898 3.051 5.890 1.00 0.00 C ATOM 246 CG LEU A 20 0.360 4.479 5.797 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.180 5.417 6.670 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.360 4.956 4.352 1.00 0.00 C ATOM 0 H LEU A 20 -1.028 0.999 6.592 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.150 2.368 4.143 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.935 2.766 6.941 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.924 3.046 5.522 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.668 4.484 6.160 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.782 6.429 6.591 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.128 5.087 7.708 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.218 5.408 6.338 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.026 5.974 4.305 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.378 4.935 3.962 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.272 4.300 3.752 1.00 0.00 H new ATOM 260 N PHE A 21 1.909 0.794 4.025 1.00 0.00 N ATOM 261 CA PHE A 21 2.793 -0.334 3.758 1.00 0.00 C ATOM 262 C PHE A 21 4.161 0.147 3.283 1.00 0.00 C ATOM 263 O PHE A 21 4.272 0.830 2.264 1.00 0.00 O ATOM 264 CB PHE A 21 2.172 -1.259 2.709 1.00 0.00 C ATOM 265 CG PHE A 21 3.090 -2.360 2.262 1.00 0.00 C ATOM 266 CD1 PHE A 21 3.147 -3.558 2.956 1.00 0.00 C ATOM 267 CD2 PHE A 21 3.898 -2.198 1.148 1.00 0.00 C ATOM 268 CE1 PHE A 21 3.990 -4.573 2.548 1.00 0.00 C ATOM 269 CE2 PHE A 21 4.743 -3.210 0.734 1.00 0.00 C ATOM 270 CZ PHE A 21 4.790 -4.399 1.435 1.00 0.00 C ATOM 0 H PHE A 21 2.085 1.614 3.445 1.00 0.00 H new ATOM 0 HA PHE A 21 2.925 -0.888 4.688 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.262 -1.699 3.117 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.879 -0.667 1.842 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.524 -3.700 3.827 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.867 -1.270 0.597 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.024 -5.502 3.098 1.00 0.00 H new ATOM 0 HE2 PHE A 21 5.366 -3.071 -0.137 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.450 -5.191 1.114 1.00 0.00 H new ATOM 280 N CYS A 22 5.200 -0.214 4.028 1.00 0.00 N ATOM 281 CA CYS A 22 6.561 0.180 3.686 1.00 0.00 C ATOM 282 C CYS A 22 7.125 -0.711 2.583 1.00 0.00 C ATOM 283 O CYS A 22 7.044 -1.938 2.660 1.00 0.00 O ATOM 284 CB CYS A 22 7.460 0.112 4.922 1.00 0.00 C ATOM 285 SG CYS A 22 9.148 0.741 4.649 1.00 0.00 S ATOM 0 H CYS A 22 5.125 -0.780 4.874 1.00 0.00 H new ATOM 0 HA CYS A 22 6.534 1.207 3.321 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.997 0.683 5.727 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.519 -0.923 5.258 1.00 0.00 H new ATOM 290 N TYR A 23 7.696 -0.087 1.560 1.00 0.00 N ATOM 291 CA TYR A 23 8.271 -0.823 0.440 1.00 0.00 C ATOM 292 C TYR A 23 9.641 -1.386 0.805 1.00 0.00 C ATOM 293 O TYR A 23 9.972 -2.518 0.455 1.00 0.00 O ATOM 294 CB TYR A 23 8.390 0.083 -0.786 1.00 0.00 C ATOM 295 CG TYR A 23 7.186 0.028 -1.699 1.00 0.00 C ATOM 296 CD1 TYR A 23 7.101 -0.919 -2.712 1.00 0.00 C ATOM 297 CD2 TYR A 23 6.135 0.924 -1.550 1.00 0.00 C ATOM 298 CE1 TYR A 23 6.003 -0.973 -3.549 1.00 0.00 C ATOM 299 CE2 TYR A 23 5.033 0.877 -2.381 1.00 0.00 C ATOM 300 CZ TYR A 23 4.972 -0.073 -3.379 1.00 0.00 C ATOM 301 OH TYR A 23 3.876 -0.123 -4.210 1.00 0.00 O ATOM 0 H TYR A 23 7.773 0.927 1.482 1.00 0.00 H new ATOM 0 HA TYR A 23 7.607 -1.655 0.205 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.538 1.111 -0.455 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.278 -0.200 -1.352 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.907 -1.625 -2.848 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.180 1.670 -0.771 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.952 -1.716 -4.332 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.224 1.580 -2.250 1.00 0.00 H new ATOM 0 HH TYR A 23 3.241 0.578 -3.956 1.00 0.00 H new ATOM 311 N GLU A 24 10.433 -0.587 1.513 1.00 0.00 N ATOM 312 CA GLU A 24 11.768 -1.005 1.926 1.00 0.00 C ATOM 313 C GLU A 24 11.705 -2.288 2.749 1.00 0.00 C ATOM 314 O GLU A 24 12.391 -3.265 2.449 1.00 0.00 O ATOM 315 CB GLU A 24 12.445 0.102 2.736 1.00 0.00 C ATOM 316 CG GLU A 24 13.075 1.187 1.878 1.00 0.00 C ATOM 317 CD GLU A 24 14.106 0.640 0.911 1.00 0.00 C ATOM 318 OE1 GLU A 24 14.899 -0.234 1.321 1.00 0.00 O ATOM 319 OE2 GLU A 24 14.122 1.085 -0.256 1.00 0.00 O ATOM 0 H GLU A 24 10.174 0.353 1.813 1.00 0.00 H new ATOM 0 HA GLU A 24 12.355 -1.198 1.028 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.709 0.557 3.399 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.214 -0.341 3.369 1.00 0.00 H new ATOM 0 HG2 GLU A 24 12.294 1.701 1.318 1.00 0.00 H new ATOM 0 HG3 GLU A 24 13.545 1.928 2.524 1.00 0.00 H new ATOM 326 N ASP A 25 10.879 -2.276 3.790 1.00 0.00 N ATOM 327 CA ASP A 25 10.726 -3.438 4.658 1.00 0.00 C ATOM 328 C ASP A 25 9.696 -4.409 4.089 1.00 0.00 C ATOM 329 O ASP A 25 9.383 -5.427 4.705 1.00 0.00 O ATOM 330 CB ASP A 25 10.311 -3.000 6.063 1.00 0.00 C ATOM 331 CG ASP A 25 11.346 -2.109 6.721 1.00 0.00 C ATOM 332 OD1 ASP A 25 12.333 -2.648 7.264 1.00 0.00 O ATOM 333 OD2 ASP A 25 11.168 -0.873 6.694 1.00 0.00 O ATOM 0 H ASP A 25 10.305 -1.475 4.053 1.00 0.00 H new ATOM 0 HA ASP A 25 11.688 -3.948 4.714 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.361 -2.469 6.009 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.149 -3.882 6.682 1.00 0.00 H new ATOM 338 N GLN A 26 9.173 -4.086 2.910 1.00 0.00 N ATOM 339 CA GLN A 26 8.177 -4.929 2.260 1.00 0.00 C ATOM 340 C GLN A 26 7.199 -5.502 3.280 1.00 0.00 C ATOM 341 O GLN A 26 6.764 -6.647 3.161 1.00 0.00 O ATOM 342 CB GLN A 26 8.861 -6.065 1.496 1.00 0.00 C ATOM 343 CG GLN A 26 9.557 -5.610 0.224 1.00 0.00 C ATOM 344 CD GLN A 26 8.582 -5.263 -0.883 1.00 0.00 C ATOM 345 OE1 GLN A 26 7.604 -5.976 -1.111 1.00 0.00 O ATOM 346 NE2 GLN A 26 8.843 -4.163 -1.579 1.00 0.00 N ATOM 0 H GLN A 26 9.423 -3.247 2.386 1.00 0.00 H new ATOM 0 HA GLN A 26 7.618 -4.312 1.556 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.591 -6.543 2.149 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.117 -6.821 1.243 1.00 0.00 H new ATOM 0 HG2 GLN A 26 10.175 -4.740 0.444 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.227 -6.398 -0.121 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.665 -3.601 -1.356 1.00 0.00 H new ATOM 0 HE22 GLN A 26 8.222 -3.879 -2.337 1.00 0.00 H new ATOM 355 N GLU A 27 6.859 -4.698 4.283 1.00 0.00 N ATOM 356 CA GLU A 27 5.933 -5.127 5.324 1.00 0.00 C ATOM 357 C GLU A 27 4.873 -4.060 5.584 1.00 0.00 C ATOM 358 O GLU A 27 5.016 -2.914 5.160 1.00 0.00 O ATOM 359 CB GLU A 27 6.691 -5.434 6.617 1.00 0.00 C ATOM 360 CG GLU A 27 7.231 -4.196 7.314 1.00 0.00 C ATOM 361 CD GLU A 27 7.839 -4.507 8.668 1.00 0.00 C ATOM 362 OE1 GLU A 27 7.076 -4.631 9.648 1.00 0.00 O ATOM 363 OE2 GLU A 27 9.080 -4.627 8.746 1.00 0.00 O ATOM 0 H GLU A 27 7.211 -3.747 4.396 1.00 0.00 H new ATOM 0 HA GLU A 27 5.434 -6.033 4.980 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.028 -5.965 7.300 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.520 -6.105 6.392 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.984 -3.727 6.681 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.425 -3.473 7.439 1.00 0.00 H new ATOM 370 N ALA A 28 3.811 -4.447 6.282 1.00 0.00 N ATOM 371 CA ALA A 28 2.728 -3.524 6.600 1.00 0.00 C ATOM 372 C ALA A 28 2.985 -2.811 7.923 1.00 0.00 C ATOM 373 O ALA A 28 3.353 -3.438 8.917 1.00 0.00 O ATOM 374 CB ALA A 28 1.400 -4.265 6.646 1.00 0.00 C ATOM 0 H ALA A 28 3.677 -5.393 6.638 1.00 0.00 H new ATOM 0 HA ALA A 28 2.684 -2.770 5.814 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.600 -3.564 6.884 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.205 -4.722 5.676 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.442 -5.041 7.411 1.00 0.00 H new ATOM 380 N VAL A 29 2.790 -1.496 7.929 1.00 0.00 N ATOM 381 CA VAL A 29 3.000 -0.698 9.131 1.00 0.00 C ATOM 382 C VAL A 29 1.824 0.241 9.379 1.00 0.00 C ATOM 383 O VAL A 29 1.053 0.543 8.468 1.00 0.00 O ATOM 384 CB VAL A 29 4.294 0.132 9.035 1.00 0.00 C ATOM 385 CG1 VAL A 29 5.496 -0.776 8.823 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.187 1.157 7.916 1.00 0.00 C ATOM 0 H VAL A 29 2.487 -0.961 7.115 1.00 0.00 H new ATOM 0 HA VAL A 29 3.086 -1.396 9.964 1.00 0.00 H new ATOM 0 HB VAL A 29 4.433 0.666 9.975 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.401 -0.172 8.758 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.581 -1.468 9.661 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.368 -1.339 7.899 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.110 1.735 7.862 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.024 0.645 6.968 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.351 1.827 8.115 1.00 0.00 H new ATOM 396 N CYS A 30 1.694 0.701 10.619 1.00 0.00 N ATOM 397 CA CYS A 30 0.613 1.607 10.989 1.00 0.00 C ATOM 398 C CYS A 30 1.049 3.062 10.845 1.00 0.00 C ATOM 399 O CYS A 30 2.235 3.353 10.684 1.00 0.00 O ATOM 400 CB CYS A 30 0.163 1.337 12.426 1.00 0.00 C ATOM 401 SG CYS A 30 1.345 1.900 13.693 1.00 0.00 S ATOM 0 H CYS A 30 2.324 0.461 11.385 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.224 1.429 10.314 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.795 1.829 12.594 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.002 0.267 12.549 1.00 0.00 H new ATOM 406 N LEU A 31 0.083 3.972 10.905 1.00 0.00 N ATOM 407 CA LEU A 31 0.366 5.398 10.782 1.00 0.00 C ATOM 408 C LEU A 31 1.508 5.808 11.705 1.00 0.00 C ATOM 409 O LEU A 31 2.459 6.463 11.279 1.00 0.00 O ATOM 410 CB LEU A 31 -0.886 6.216 11.106 1.00 0.00 C ATOM 411 CG LEU A 31 -0.663 7.704 11.379 1.00 0.00 C ATOM 412 CD1 LEU A 31 -0.564 8.477 10.073 1.00 0.00 C ATOM 413 CD2 LEU A 31 -1.781 8.260 12.247 1.00 0.00 C ATOM 0 H LEU A 31 -0.903 3.748 11.038 1.00 0.00 H new ATOM 0 HA LEU A 31 0.666 5.596 9.753 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.584 6.120 10.274 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.368 5.775 11.979 1.00 0.00 H new ATOM 0 HG LEU A 31 0.278 7.818 11.917 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -0.405 9.534 10.287 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.272 8.096 9.487 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.488 8.356 9.508 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.606 9.320 12.431 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.736 8.133 11.736 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.804 7.726 13.197 1.00 0.00 H new ATOM 425 N ILE A 32 1.409 5.415 12.971 1.00 0.00 N ATOM 426 CA ILE A 32 2.436 5.739 13.953 1.00 0.00 C ATOM 427 C ILE A 32 3.818 5.319 13.463 1.00 0.00 C ATOM 428 O ILE A 32 4.774 6.092 13.530 1.00 0.00 O ATOM 429 CB ILE A 32 2.155 5.059 15.306 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.768 5.449 15.819 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.226 5.435 16.320 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.159 4.426 16.754 1.00 0.00 C ATOM 0 H ILE A 32 0.628 4.872 13.340 1.00 0.00 H new ATOM 0 HA ILE A 32 2.414 6.820 14.087 1.00 0.00 H new ATOM 0 HB ILE A 32 2.179 3.978 15.165 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.837 6.406 16.336 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.102 5.593 14.968 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.014 4.947 17.271 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.201 5.112 15.956 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.231 6.516 16.460 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.824 4.769 17.078 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.058 3.473 16.235 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.804 4.299 17.624 1.00 0.00 H new ATOM 444 N CYS A 33 3.916 4.090 12.969 1.00 0.00 N ATOM 445 CA CYS A 33 5.180 3.566 12.465 1.00 0.00 C ATOM 446 C CYS A 33 5.726 4.447 11.345 1.00 0.00 C ATOM 447 O CYS A 33 6.836 4.970 11.439 1.00 0.00 O ATOM 448 CB CYS A 33 4.997 2.134 11.959 1.00 0.00 C ATOM 449 SG CYS A 33 5.018 0.872 13.273 1.00 0.00 S ATOM 0 H CYS A 33 3.135 3.437 12.907 1.00 0.00 H new ATOM 0 HA CYS A 33 5.897 3.565 13.286 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.051 2.068 11.422 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.787 1.910 11.242 1.00 0.00 H new ATOM 454 N ALA A 34 4.938 4.606 10.287 1.00 0.00 N ATOM 455 CA ALA A 34 5.341 5.425 9.151 1.00 0.00 C ATOM 456 C ALA A 34 6.130 6.647 9.607 1.00 0.00 C ATOM 457 O ALA A 34 7.215 6.923 9.095 1.00 0.00 O ATOM 458 CB ALA A 34 4.120 5.852 8.349 1.00 0.00 C ATOM 0 H ALA A 34 4.017 4.178 10.193 1.00 0.00 H new ATOM 0 HA ALA A 34 5.989 4.824 8.514 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.436 6.463 7.503 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.598 4.968 7.983 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.451 6.431 8.985 1.00 0.00 H new ATOM 464 N ILE A 35 5.578 7.376 10.572 1.00 0.00 N ATOM 465 CA ILE A 35 6.232 8.568 11.096 1.00 0.00 C ATOM 466 C ILE A 35 7.743 8.378 11.173 1.00 0.00 C ATOM 467 O ILE A 35 8.509 9.202 10.673 1.00 0.00 O ATOM 468 CB ILE A 35 5.700 8.932 12.495 1.00 0.00 C ATOM 469 CG1 ILE A 35 4.228 9.341 12.414 1.00 0.00 C ATOM 470 CG2 ILE A 35 6.533 10.050 13.104 1.00 0.00 C ATOM 471 CD1 ILE A 35 3.639 9.748 13.747 1.00 0.00 C ATOM 0 H ILE A 35 4.680 7.162 11.006 1.00 0.00 H new ATOM 0 HA ILE A 35 6.006 9.381 10.406 1.00 0.00 H new ATOM 0 HB ILE A 35 5.779 8.055 13.137 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.128 10.170 11.713 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.650 8.510 12.009 1.00 0.00 H new ATOM 0 HG21 ILE A 35 6.145 10.296 14.092 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.570 9.725 13.192 1.00 0.00 H new ATOM 0 HG23 ILE A 35 6.482 10.931 12.465 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.593 10.025 13.613 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.707 8.913 14.445 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.192 10.599 14.144 1.00 0.00 H new ATOM 483 N SER A 36 8.165 7.286 11.802 1.00 0.00 N ATOM 484 CA SER A 36 9.585 6.988 11.946 1.00 0.00 C ATOM 485 C SER A 36 10.211 6.658 10.594 1.00 0.00 C ATOM 486 O SER A 36 11.172 7.300 10.169 1.00 0.00 O ATOM 487 CB SER A 36 9.787 5.819 12.913 1.00 0.00 C ATOM 488 OG SER A 36 9.105 4.662 12.463 1.00 0.00 O ATOM 0 H SER A 36 7.544 6.593 12.220 1.00 0.00 H new ATOM 0 HA SER A 36 10.078 7.873 12.349 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.851 5.603 13.010 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.426 6.096 13.904 1.00 0.00 H new ATOM 0 HG SER A 36 8.143 4.845 12.420 1.00 0.00 H new ATOM 494 N HIS A 37 9.659 5.652 9.923 1.00 0.00 N ATOM 495 CA HIS A 37 10.162 5.236 8.619 1.00 0.00 C ATOM 496 C HIS A 37 10.403 6.445 7.719 1.00 0.00 C ATOM 497 O HIS A 37 11.534 6.716 7.314 1.00 0.00 O ATOM 498 CB HIS A 37 9.177 4.276 7.951 1.00 0.00 C ATOM 499 CG HIS A 37 9.097 2.939 8.620 1.00 0.00 C ATOM 500 ND1 HIS A 37 9.571 1.779 8.042 1.00 0.00 N ATOM 501 CD2 HIS A 37 8.597 2.580 9.825 1.00 0.00 C ATOM 502 CE1 HIS A 37 9.364 0.765 8.863 1.00 0.00 C ATOM 503 NE2 HIS A 37 8.775 1.224 9.952 1.00 0.00 N ATOM 0 H HIS A 37 8.864 5.110 10.261 1.00 0.00 H new ATOM 0 HA HIS A 37 11.112 4.723 8.770 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.186 4.730 7.946 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.469 4.135 6.910 1.00 0.00 H new ATOM 0 HD2 HIS A 37 8.143 3.237 10.552 1.00 0.00 H new ATOM 0 HE1 HIS A 37 9.631 -0.264 8.675 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.497 0.663 10.757 1.00 0.00 H new ATOM 511 N THR A 38 9.331 7.167 7.407 1.00 0.00 N ATOM 512 CA THR A 38 9.425 8.345 6.553 1.00 0.00 C ATOM 513 C THR A 38 10.625 9.205 6.933 1.00 0.00 C ATOM 514 O THR A 38 11.309 9.751 6.067 1.00 0.00 O ATOM 515 CB THR A 38 8.147 9.201 6.635 1.00 0.00 C ATOM 516 OG1 THR A 38 7.878 9.550 7.998 1.00 0.00 O ATOM 517 CG2 THR A 38 6.957 8.454 6.052 1.00 0.00 C ATOM 0 H THR A 38 8.388 6.957 7.733 1.00 0.00 H new ATOM 0 HA THR A 38 9.548 7.986 5.531 1.00 0.00 H new ATOM 0 HB THR A 38 8.306 10.109 6.053 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.634 8.744 8.500 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.066 9.078 6.121 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.153 8.216 5.007 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.798 7.531 6.610 1.00 0.00 H new ATOM 525 N HIS A 39 10.876 9.321 8.233 1.00 0.00 N ATOM 526 CA HIS A 39 11.996 10.114 8.728 1.00 0.00 C ATOM 527 C HIS A 39 13.326 9.513 8.283 1.00 0.00 C ATOM 528 O HIS A 39 14.284 10.236 8.011 1.00 0.00 O ATOM 529 CB HIS A 39 11.949 10.206 10.253 1.00 0.00 C ATOM 530 CG HIS A 39 12.596 11.441 10.799 1.00 0.00 C ATOM 531 ND1 HIS A 39 12.112 12.121 11.897 1.00 0.00 N ATOM 532 CD2 HIS A 39 13.695 12.118 10.393 1.00 0.00 C ATOM 533 CE1 HIS A 39 12.885 13.164 12.142 1.00 0.00 C ATOM 534 NE2 HIS A 39 13.854 13.185 11.244 1.00 0.00 N ATOM 0 H HIS A 39 10.319 8.876 8.963 1.00 0.00 H new ATOM 0 HA HIS A 39 11.912 11.117 8.309 1.00 0.00 H new ATOM 0 HB2 HIS A 39 10.909 10.176 10.579 1.00 0.00 H new ATOM 0 HB3 HIS A 39 12.441 9.330 10.677 1.00 0.00 H new ATOM 0 HD2 HIS A 39 14.329 11.866 9.556 1.00 0.00 H new ATOM 0 HE1 HIS A 39 12.748 13.878 12.941 1.00 0.00 H new ATOM 0 HE2 HIS A 39 14.599 13.880 11.191 1.00 0.00 H new ATOM 542 N ARG A 40 13.376 8.187 8.212 1.00 0.00 N ATOM 543 CA ARG A 40 14.589 7.489 7.802 1.00 0.00 C ATOM 544 C ARG A 40 14.649 7.348 6.284 1.00 0.00 C ATOM 545 O ARG A 40 15.375 6.506 5.757 1.00 0.00 O ATOM 546 CB ARG A 40 14.654 6.108 8.457 1.00 0.00 C ATOM 547 CG ARG A 40 14.620 6.151 9.976 1.00 0.00 C ATOM 548 CD ARG A 40 16.018 6.276 10.561 1.00 0.00 C ATOM 549 NE ARG A 40 15.990 6.455 12.010 1.00 0.00 N ATOM 550 CZ ARG A 40 17.023 6.191 12.803 1.00 0.00 C ATOM 551 NH1 ARG A 40 18.159 5.739 12.289 1.00 0.00 N ATOM 552 NH2 ARG A 40 16.921 6.379 14.112 1.00 0.00 N ATOM 0 H ARG A 40 12.591 7.574 8.433 1.00 0.00 H new ATOM 0 HA ARG A 40 15.446 8.079 8.128 1.00 0.00 H new ATOM 0 HB2 ARG A 40 13.818 5.507 8.100 1.00 0.00 H new ATOM 0 HB3 ARG A 40 15.567 5.606 8.137 1.00 0.00 H new ATOM 0 HG2 ARG A 40 14.011 6.993 10.304 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.145 5.247 10.356 1.00 0.00 H new ATOM 0 HD2 ARG A 40 16.594 5.384 10.317 1.00 0.00 H new ATOM 0 HD3 ARG A 40 16.529 7.122 10.101 1.00 0.00 H new ATOM 0 HE ARG A 40 15.131 6.802 12.437 1.00 0.00 H new ATOM 0 HH11 ARG A 40 18.241 5.593 11.283 1.00 0.00 H new ATOM 0 HH12 ARG A 40 18.950 5.537 12.900 1.00 0.00 H new ATOM 0 HH21 ARG A 40 16.049 6.727 14.511 1.00 0.00 H new ATOM 0 HH22 ARG A 40 17.715 6.176 14.720 1.00 0.00 H new ATOM 566 N ALA A 41 13.879 8.178 5.587 1.00 0.00 N ATOM 567 CA ALA A 41 13.845 8.147 4.130 1.00 0.00 C ATOM 568 C ALA A 41 13.297 6.818 3.622 1.00 0.00 C ATOM 569 O ALA A 41 13.813 6.250 2.659 1.00 0.00 O ATOM 570 CB ALA A 41 15.236 8.397 3.565 1.00 0.00 C ATOM 0 H ALA A 41 13.271 8.880 6.008 1.00 0.00 H new ATOM 0 HA ALA A 41 13.178 8.939 3.789 1.00 0.00 H new ATOM 0 HB1 ALA A 41 15.196 8.371 2.476 1.00 0.00 H new ATOM 0 HB2 ALA A 41 15.591 9.374 3.892 1.00 0.00 H new ATOM 0 HB3 ALA A 41 15.918 7.625 3.922 1.00 0.00 H new ATOM 576 N HIS A 42 12.250 6.326 4.276 1.00 0.00 N ATOM 577 CA HIS A 42 11.632 5.062 3.890 1.00 0.00 C ATOM 578 C HIS A 42 10.379 5.304 3.053 1.00 0.00 C ATOM 579 O HIS A 42 9.565 6.172 3.369 1.00 0.00 O ATOM 580 CB HIS A 42 11.279 4.243 5.132 1.00 0.00 C ATOM 581 CG HIS A 42 12.387 3.346 5.592 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.248 1.979 5.712 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.658 3.627 5.960 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.385 1.459 6.136 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.258 2.438 6.294 1.00 0.00 N ATOM 0 H HIS A 42 11.812 6.783 5.076 1.00 0.00 H new ATOM 0 HA HIS A 42 12.349 4.504 3.287 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.013 4.922 5.942 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.397 3.638 4.920 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.116 4.605 5.986 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.570 0.411 6.322 1.00 0.00 H new ATOM 0 HE2 HIS A 42 15.221 2.328 6.612 1.00 0.00 H new ATOM 593 N THR A 43 10.231 4.531 1.982 1.00 0.00 N ATOM 594 CA THR A 43 9.080 4.661 1.098 1.00 0.00 C ATOM 595 C THR A 43 7.856 3.965 1.682 1.00 0.00 C ATOM 596 O THR A 43 7.922 2.802 2.080 1.00 0.00 O ATOM 597 CB THR A 43 9.373 4.076 -0.297 1.00 0.00 C ATOM 598 OG1 THR A 43 10.559 4.669 -0.838 1.00 0.00 O ATOM 599 CG2 THR A 43 8.204 4.316 -1.241 1.00 0.00 C ATOM 0 H THR A 43 10.895 3.808 1.706 1.00 0.00 H new ATOM 0 HA THR A 43 8.876 5.727 1.001 1.00 0.00 H new ATOM 0 HB THR A 43 9.520 3.001 -0.192 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.739 4.291 -1.724 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.434 3.894 -2.219 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.309 3.838 -0.841 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.030 5.387 -1.340 1.00 0.00 H new ATOM 607 N VAL A 44 6.739 4.683 1.730 1.00 0.00 N ATOM 608 CA VAL A 44 5.499 4.133 2.264 1.00 0.00 C ATOM 609 C VAL A 44 4.290 4.656 1.496 1.00 0.00 C ATOM 610 O VAL A 44 4.205 5.844 1.185 1.00 0.00 O ATOM 611 CB VAL A 44 5.331 4.473 3.757 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.157 3.709 4.350 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.613 4.173 4.518 1.00 0.00 C ATOM 0 H VAL A 44 6.667 5.647 1.405 1.00 0.00 H new ATOM 0 HA VAL A 44 5.558 3.051 2.150 1.00 0.00 H new ATOM 0 HB VAL A 44 5.122 5.539 3.848 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.054 3.962 5.405 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.243 3.979 3.821 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.332 2.638 4.249 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.477 4.419 5.571 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.855 3.115 4.421 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.428 4.770 4.108 1.00 0.00 H new ATOM 623 N VAL A 45 3.356 3.761 1.193 1.00 0.00 N ATOM 624 CA VAL A 45 2.149 4.131 0.463 1.00 0.00 C ATOM 625 C VAL A 45 0.906 3.545 1.121 1.00 0.00 C ATOM 626 O VAL A 45 0.943 2.477 1.734 1.00 0.00 O ATOM 627 CB VAL A 45 2.213 3.659 -1.002 1.00 0.00 C ATOM 628 CG1 VAL A 45 3.473 4.178 -1.677 1.00 0.00 C ATOM 629 CG2 VAL A 45 2.146 2.141 -1.075 1.00 0.00 C ATOM 0 H VAL A 45 3.412 2.773 1.442 1.00 0.00 H new ATOM 0 HA VAL A 45 2.088 5.219 0.484 1.00 0.00 H new ATOM 0 HB VAL A 45 1.352 4.065 -1.534 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.500 3.834 -2.711 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.474 5.268 -1.657 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.350 3.805 -1.147 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.192 1.824 -2.117 1.00 0.00 H new ATOM 0 HG22 VAL A 45 2.986 1.713 -0.528 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.211 1.796 -0.632 1.00 0.00 H new ATOM 639 N PRO A 46 -0.223 4.257 0.993 1.00 0.00 N ATOM 640 CA PRO A 46 -1.501 3.825 1.568 1.00 0.00 C ATOM 641 C PRO A 46 -2.074 2.604 0.856 1.00 0.00 C ATOM 642 O PRO A 46 -2.149 2.567 -0.373 1.00 0.00 O ATOM 643 CB PRO A 46 -2.410 5.039 1.362 1.00 0.00 C ATOM 644 CG PRO A 46 -1.826 5.757 0.196 1.00 0.00 C ATOM 645 CD PRO A 46 -0.340 5.537 0.276 1.00 0.00 C ATOM 0 HA PRO A 46 -1.398 3.524 2.610 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.438 4.735 1.165 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.430 5.674 2.248 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.228 5.371 -0.741 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -2.066 6.820 0.232 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.113 5.486 -0.714 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.158 6.345 0.812 1.00 0.00 H new ATOM 653 N LEU A 47 -2.477 1.606 1.635 1.00 0.00 N ATOM 654 CA LEU A 47 -3.044 0.383 1.080 1.00 0.00 C ATOM 655 C LEU A 47 -4.402 0.654 0.438 1.00 0.00 C ATOM 656 O LEU A 47 -4.652 0.258 -0.700 1.00 0.00 O ATOM 657 CB LEU A 47 -3.187 -0.679 2.172 1.00 0.00 C ATOM 658 CG LEU A 47 -1.975 -1.585 2.389 1.00 0.00 C ATOM 659 CD1 LEU A 47 -0.976 -0.926 3.327 1.00 0.00 C ATOM 660 CD2 LEU A 47 -2.411 -2.937 2.935 1.00 0.00 C ATOM 0 H LEU A 47 -2.421 1.620 2.653 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.365 0.015 0.310 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -3.413 -0.176 3.112 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -4.046 -1.306 1.931 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.488 -1.744 1.427 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.120 -1.586 3.469 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.639 0.017 2.896 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.451 -0.736 4.289 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -1.535 -3.569 3.083 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -2.923 -2.797 3.887 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.087 -3.415 2.226 1.00 0.00 H new ATOM 672 N SER A 48 -5.274 1.334 1.176 1.00 0.00 N ATOM 673 CA SER A 48 -6.606 1.657 0.680 1.00 0.00 C ATOM 674 C SER A 48 -6.581 2.936 -0.152 1.00 0.00 C ATOM 675 O SER A 48 -7.626 3.472 -0.518 1.00 0.00 O ATOM 676 CB SER A 48 -7.584 1.813 1.847 1.00 0.00 C ATOM 677 OG SER A 48 -7.772 0.582 2.522 1.00 0.00 O ATOM 0 H SER A 48 -5.082 1.672 2.119 1.00 0.00 H new ATOM 0 HA SER A 48 -6.938 0.837 0.044 1.00 0.00 H new ATOM 0 HB2 SER A 48 -7.206 2.560 2.545 1.00 0.00 H new ATOM 0 HB3 SER A 48 -8.542 2.178 1.477 1.00 0.00 H new ATOM 0 HG SER A 48 -8.399 0.708 3.264 1.00 0.00 H new ATOM 683 N GLY A 49 -5.378 3.419 -0.446 1.00 0.00 N ATOM 684 CA GLY A 49 -5.237 4.631 -1.232 1.00 0.00 C ATOM 685 C GLY A 49 -4.686 4.362 -2.618 1.00 0.00 C ATOM 686 O GLY A 49 -3.476 4.390 -2.845 1.00 0.00 O ATOM 0 H GLY A 49 -4.498 2.993 -0.154 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -6.208 5.119 -1.319 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -4.577 5.324 -0.710 1.00 0.00 H new ATOM 690 N PRO A 50 -5.587 4.093 -3.575 1.00 0.00 N ATOM 691 CA PRO A 50 -5.208 3.812 -4.963 1.00 0.00 C ATOM 692 C PRO A 50 -4.671 5.047 -5.679 1.00 0.00 C ATOM 693 O PRO A 50 -3.623 4.996 -6.322 1.00 0.00 O ATOM 694 CB PRO A 50 -6.519 3.351 -5.603 1.00 0.00 C ATOM 695 CG PRO A 50 -7.586 3.984 -4.778 1.00 0.00 C ATOM 696 CD PRO A 50 -7.045 4.043 -3.376 1.00 0.00 C ATOM 0 HA PRO A 50 -4.406 3.076 -5.025 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -6.584 3.667 -6.644 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -6.604 2.264 -5.594 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -7.824 4.982 -5.147 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -8.507 3.402 -4.817 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -7.408 4.921 -2.842 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -7.341 3.171 -2.794 1.00 0.00 H new ATOM 704 N SER A 51 -5.395 6.155 -5.562 1.00 0.00 N ATOM 705 CA SER A 51 -4.993 7.402 -6.201 1.00 0.00 C ATOM 706 C SER A 51 -5.655 8.598 -5.523 1.00 0.00 C ATOM 707 O SER A 51 -6.794 8.513 -5.064 1.00 0.00 O ATOM 708 CB SER A 51 -5.356 7.378 -7.687 1.00 0.00 C ATOM 709 OG SER A 51 -6.738 7.628 -7.879 1.00 0.00 O ATOM 0 H SER A 51 -6.263 6.215 -5.030 1.00 0.00 H new ATOM 0 HA SER A 51 -3.912 7.502 -6.100 1.00 0.00 H new ATOM 0 HB2 SER A 51 -4.770 8.127 -8.220 1.00 0.00 H new ATOM 0 HB3 SER A 51 -5.096 6.409 -8.112 1.00 0.00 H new ATOM 0 HG SER A 51 -6.944 7.609 -8.837 1.00 0.00 H new ATOM 715 N SER A 52 -4.932 9.712 -5.465 1.00 0.00 N ATOM 716 CA SER A 52 -5.447 10.925 -4.841 1.00 0.00 C ATOM 717 C SER A 52 -5.344 12.112 -5.794 1.00 0.00 C ATOM 718 O SER A 52 -4.952 13.209 -5.397 1.00 0.00 O ATOM 719 CB SER A 52 -4.680 11.224 -3.551 1.00 0.00 C ATOM 720 OG SER A 52 -5.441 12.048 -2.685 1.00 0.00 O ATOM 0 H SER A 52 -3.988 9.799 -5.842 1.00 0.00 H new ATOM 0 HA SER A 52 -6.498 10.764 -4.602 1.00 0.00 H new ATOM 0 HB2 SER A 52 -4.433 10.290 -3.046 1.00 0.00 H new ATOM 0 HB3 SER A 52 -3.737 11.716 -3.790 1.00 0.00 H new ATOM 0 HG SER A 52 -5.649 12.893 -3.136 1.00 0.00 H new ATOM 726 N GLY A 53 -5.701 11.884 -7.054 1.00 0.00 N ATOM 727 CA GLY A 53 -5.643 12.942 -8.045 1.00 0.00 C ATOM 728 C GLY A 53 -6.838 13.872 -7.972 1.00 0.00 C ATOM 729 O GLY A 53 -6.738 15.014 -8.418 1.00 0.00 O ATOM 0 H GLY A 53 -6.030 10.985 -7.406 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -4.729 13.518 -7.903 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -5.590 12.501 -9.040 1.00 0.00 H new TER 733 GLY A 53 HETATM 734 ZN ZN A 201 2.987 0.414 14.216 1.00 0.00 ZN HETATM 735 ZN ZN A 401 10.523 0.970 6.353 1.00 0.00 ZN