USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 316 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 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 38:sc= 0.206 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0992 X(o=-0.099,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.77! C(o=-1.8!,f=-2.9!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -47:sc= 1.26 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.188 -14.419 -8.254 1.00 0.00 N ATOM 2 CA GLY A 1 14.160 -14.424 -7.230 1.00 0.00 C ATOM 3 C GLY A 1 13.030 -13.462 -7.539 1.00 0.00 C ATOM 4 O GLY A 1 12.736 -12.564 -6.749 1.00 0.00 O ATOM 0 H1 GLY A 1 15.938 -15.092 -7.997 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.771 -14.696 -9.166 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.593 -13.464 -8.335 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.758 -15.432 -7.128 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.606 -14.160 -6.271 1.00 0.00 H new ATOM 8 N SER A 2 12.395 -13.647 -8.692 1.00 0.00 N ATOM 9 CA SER A 2 11.294 -12.785 -9.105 1.00 0.00 C ATOM 10 C SER A 2 10.128 -12.884 -8.126 1.00 0.00 C ATOM 11 O SER A 2 9.530 -13.948 -7.962 1.00 0.00 O ATOM 12 CB SER A 2 10.826 -13.160 -10.513 1.00 0.00 C ATOM 13 OG SER A 2 10.166 -12.073 -11.137 1.00 0.00 O ATOM 0 H SER A 2 12.624 -14.386 -9.357 1.00 0.00 H new ATOM 0 HA SER A 2 11.654 -11.756 -9.111 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.682 -13.464 -11.115 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.153 -14.016 -10.460 1.00 0.00 H new ATOM 0 HG SER A 2 9.878 -12.337 -12.036 1.00 0.00 H new ATOM 19 N SER A 3 9.811 -11.768 -7.478 1.00 0.00 N ATOM 20 CA SER A 3 8.720 -11.729 -6.512 1.00 0.00 C ATOM 21 C SER A 3 7.576 -10.857 -7.020 1.00 0.00 C ATOM 22 O SER A 3 7.788 -9.727 -7.457 1.00 0.00 O ATOM 23 CB SER A 3 9.221 -11.199 -5.166 1.00 0.00 C ATOM 24 OG SER A 3 8.228 -11.335 -4.164 1.00 0.00 O ATOM 0 H SER A 3 10.294 -10.879 -7.605 1.00 0.00 H new ATOM 0 HA SER A 3 8.349 -12.745 -6.379 1.00 0.00 H new ATOM 0 HB2 SER A 3 10.119 -11.741 -4.869 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.501 -10.150 -5.266 1.00 0.00 H new ATOM 0 HG SER A 3 8.572 -10.991 -3.313 1.00 0.00 H new ATOM 30 N GLY A 4 6.360 -11.392 -6.958 1.00 0.00 N ATOM 31 CA GLY A 4 5.199 -10.651 -7.415 1.00 0.00 C ATOM 32 C GLY A 4 5.058 -10.667 -8.924 1.00 0.00 C ATOM 33 O GLY A 4 5.626 -9.822 -9.617 1.00 0.00 O ATOM 0 H GLY A 4 6.159 -12.325 -6.599 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.301 -11.075 -6.965 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.272 -9.619 -7.071 1.00 0.00 H new ATOM 37 N SER A 5 4.300 -11.631 -9.436 1.00 0.00 N ATOM 38 CA SER A 5 4.091 -11.757 -10.874 1.00 0.00 C ATOM 39 C SER A 5 2.613 -11.606 -11.223 1.00 0.00 C ATOM 40 O SER A 5 2.249 -10.826 -12.103 1.00 0.00 O ATOM 41 CB SER A 5 4.609 -13.109 -11.370 1.00 0.00 C ATOM 42 OG SER A 5 6.025 -13.138 -11.385 1.00 0.00 O ATOM 0 H SER A 5 3.820 -12.336 -8.877 1.00 0.00 H new ATOM 0 HA SER A 5 4.647 -10.960 -11.368 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.233 -13.904 -10.727 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.228 -13.303 -12.373 1.00 0.00 H new ATOM 0 HG SER A 5 6.331 -14.013 -11.704 1.00 0.00 H new ATOM 48 N SER A 6 1.768 -12.359 -10.527 1.00 0.00 N ATOM 49 CA SER A 6 0.330 -12.313 -10.765 1.00 0.00 C ATOM 50 C SER A 6 -0.323 -11.211 -9.937 1.00 0.00 C ATOM 51 O SER A 6 -1.205 -10.499 -10.415 1.00 0.00 O ATOM 52 CB SER A 6 -0.307 -13.664 -10.431 1.00 0.00 C ATOM 53 OG SER A 6 -1.658 -13.710 -10.858 1.00 0.00 O ATOM 0 H SER A 6 2.054 -13.008 -9.794 1.00 0.00 H new ATOM 0 HA SER A 6 0.168 -12.094 -11.820 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.257 -14.464 -10.911 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.256 -13.838 -9.356 1.00 0.00 H new ATOM 0 HG SER A 6 -2.042 -14.583 -10.635 1.00 0.00 H new ATOM 59 N GLY A 7 0.117 -11.078 -8.689 1.00 0.00 N ATOM 60 CA GLY A 7 -0.435 -10.061 -7.813 1.00 0.00 C ATOM 61 C GLY A 7 -1.756 -10.480 -7.199 1.00 0.00 C ATOM 62 O GLY A 7 -2.821 -10.213 -7.758 1.00 0.00 O ATOM 0 H GLY A 7 0.845 -11.656 -8.270 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.279 -9.844 -7.018 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.576 -9.138 -8.376 1.00 0.00 H new ATOM 66 N THR A 8 -1.690 -11.139 -6.047 1.00 0.00 N ATOM 67 CA THR A 8 -2.890 -11.598 -5.359 1.00 0.00 C ATOM 68 C THR A 8 -3.119 -10.816 -4.071 1.00 0.00 C ATOM 69 O THR A 8 -2.268 -10.805 -3.181 1.00 0.00 O ATOM 70 CB THR A 8 -2.808 -13.100 -5.026 1.00 0.00 C ATOM 71 OG1 THR A 8 -1.591 -13.380 -4.326 1.00 0.00 O ATOM 72 CG2 THR A 8 -2.874 -13.939 -6.293 1.00 0.00 C ATOM 0 H THR A 8 -0.818 -11.367 -5.570 1.00 0.00 H new ATOM 0 HA THR A 8 -3.726 -11.429 -6.037 1.00 0.00 H new ATOM 0 HB THR A 8 -3.658 -13.357 -4.394 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.388 -12.642 -3.714 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.814 -14.996 -6.033 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.814 -13.745 -6.809 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.041 -13.678 -6.946 1.00 0.00 H new ATOM 80 N ALA A 9 -4.272 -10.162 -3.978 1.00 0.00 N ATOM 81 CA ALA A 9 -4.613 -9.379 -2.796 1.00 0.00 C ATOM 82 C ALA A 9 -6.121 -9.349 -2.574 1.00 0.00 C ATOM 83 O ALA A 9 -6.887 -9.064 -3.494 1.00 0.00 O ATOM 84 CB ALA A 9 -4.068 -7.965 -2.926 1.00 0.00 C ATOM 0 H ALA A 9 -4.986 -10.159 -4.707 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.155 -9.855 -1.929 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.330 -7.391 -2.037 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.983 -8.001 -3.029 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.500 -7.488 -3.806 1.00 0.00 H new ATOM 90 N GLU A 10 -6.540 -9.647 -1.348 1.00 0.00 N ATOM 91 CA GLU A 10 -7.958 -9.655 -1.007 1.00 0.00 C ATOM 92 C GLU A 10 -8.640 -8.375 -1.483 1.00 0.00 C ATOM 93 O GLU A 10 -9.864 -8.316 -1.599 1.00 0.00 O ATOM 94 CB GLU A 10 -8.141 -9.812 0.504 1.00 0.00 C ATOM 95 CG GLU A 10 -9.596 -9.886 0.937 1.00 0.00 C ATOM 96 CD GLU A 10 -10.380 -10.934 0.171 1.00 0.00 C ATOM 97 OE1 GLU A 10 -9.765 -11.921 -0.285 1.00 0.00 O ATOM 98 OE2 GLU A 10 -11.609 -10.767 0.028 1.00 0.00 O ATOM 0 H GLU A 10 -5.919 -9.886 -0.575 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.422 -10.502 -1.512 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.627 -10.716 0.832 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.663 -8.972 1.009 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.643 -10.109 2.003 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.064 -8.912 0.795 1.00 0.00 H new ATOM 105 N LYS A 11 -7.838 -7.352 -1.756 1.00 0.00 N ATOM 106 CA LYS A 11 -8.361 -6.072 -2.219 1.00 0.00 C ATOM 107 C LYS A 11 -7.950 -5.808 -3.664 1.00 0.00 C ATOM 108 O LYS A 11 -6.908 -6.266 -4.132 1.00 0.00 O ATOM 109 CB LYS A 11 -7.862 -4.938 -1.321 1.00 0.00 C ATOM 110 CG LYS A 11 -8.231 -5.114 0.142 1.00 0.00 C ATOM 111 CD LYS A 11 -9.646 -5.644 0.300 1.00 0.00 C ATOM 112 CE LYS A 11 -10.670 -4.684 -0.287 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.030 -4.914 0.272 1.00 0.00 N ATOM 0 H LYS A 11 -6.823 -7.384 -1.665 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.449 -6.113 -2.170 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.778 -4.867 -1.408 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.273 -3.994 -1.680 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.529 -5.801 0.615 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.139 -4.159 0.659 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.730 -6.613 -0.193 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.860 -5.804 1.357 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.363 -3.658 -0.085 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.698 -4.801 -1.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.699 -4.240 -0.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.334 -5.885 0.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.009 -4.777 1.303 1.00 0.00 H new ATOM 127 N PRO A 12 -8.787 -5.051 -4.389 1.00 0.00 N ATOM 128 CA PRO A 12 -8.531 -4.707 -5.791 1.00 0.00 C ATOM 129 C PRO A 12 -7.364 -3.738 -5.946 1.00 0.00 C ATOM 130 O PRO A 12 -6.753 -3.651 -7.012 1.00 0.00 O ATOM 131 CB PRO A 12 -9.837 -4.047 -6.239 1.00 0.00 C ATOM 132 CG PRO A 12 -10.441 -3.513 -4.986 1.00 0.00 C ATOM 133 CD PRO A 12 -10.048 -4.471 -3.896 1.00 0.00 C ATOM 0 HA PRO A 12 -8.255 -5.581 -6.381 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.651 -3.251 -6.960 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.499 -4.766 -6.722 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.075 -2.509 -4.774 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.525 -3.445 -5.074 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.910 -3.960 -2.943 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.808 -5.236 -3.740 1.00 0.00 H new ATOM 141 N PHE A 13 -7.058 -3.012 -4.877 1.00 0.00 N ATOM 142 CA PHE A 13 -5.963 -2.048 -4.895 1.00 0.00 C ATOM 143 C PHE A 13 -4.751 -2.588 -4.142 1.00 0.00 C ATOM 144 O PHE A 13 -4.891 -3.281 -3.134 1.00 0.00 O ATOM 145 CB PHE A 13 -6.412 -0.722 -4.277 1.00 0.00 C ATOM 146 CG PHE A 13 -7.714 -0.215 -4.827 1.00 0.00 C ATOM 147 CD1 PHE A 13 -7.737 0.600 -5.948 1.00 0.00 C ATOM 148 CD2 PHE A 13 -8.915 -0.552 -4.224 1.00 0.00 C ATOM 149 CE1 PHE A 13 -8.934 1.068 -6.457 1.00 0.00 C ATOM 150 CE2 PHE A 13 -10.115 -0.087 -4.729 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.124 0.725 -5.847 1.00 0.00 C ATOM 0 H PHE A 13 -7.552 -3.072 -3.987 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.678 -1.879 -5.933 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.506 -0.847 -3.198 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.639 0.028 -4.445 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.809 0.872 -6.429 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.914 -1.185 -3.349 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.938 1.702 -7.332 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.044 -0.358 -4.250 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.060 1.091 -6.243 1.00 0.00 H new ATOM 161 N ARG A 14 -3.561 -2.266 -4.639 1.00 0.00 N ATOM 162 CA ARG A 14 -2.324 -2.719 -4.015 1.00 0.00 C ATOM 163 C ARG A 14 -1.178 -1.757 -4.317 1.00 0.00 C ATOM 164 O ARG A 14 -1.018 -1.301 -5.449 1.00 0.00 O ATOM 165 CB ARG A 14 -1.967 -4.124 -4.504 1.00 0.00 C ATOM 166 CG ARG A 14 -0.973 -4.846 -3.608 1.00 0.00 C ATOM 167 CD ARG A 14 -0.487 -6.139 -4.245 1.00 0.00 C ATOM 168 NE ARG A 14 -1.588 -6.928 -4.792 1.00 0.00 N ATOM 169 CZ ARG A 14 -2.038 -6.797 -6.035 1.00 0.00 C ATOM 170 NH1 ARG A 14 -1.485 -5.915 -6.855 1.00 0.00 N ATOM 171 NH2 ARG A 14 -3.044 -7.551 -6.460 1.00 0.00 N ATOM 0 H ARG A 14 -3.428 -1.693 -5.472 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.479 -2.745 -2.936 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.878 -4.718 -4.574 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.553 -4.055 -5.510 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.122 -4.195 -3.408 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.439 -5.065 -2.647 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.222 -5.907 -5.039 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.048 -6.730 -3.502 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.035 -7.617 -4.187 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.711 -5.334 -6.532 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.833 -5.817 -7.809 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.472 -8.231 -5.832 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.389 -7.450 -7.414 1.00 0.00 H new ATOM 185 N CYS A 15 -0.384 -1.453 -3.296 1.00 0.00 N ATOM 186 CA CYS A 15 0.746 -0.545 -3.450 1.00 0.00 C ATOM 187 C CYS A 15 1.988 -1.297 -3.920 1.00 0.00 C ATOM 188 O CYS A 15 2.482 -2.191 -3.232 1.00 0.00 O ATOM 189 CB CYS A 15 1.038 0.169 -2.129 1.00 0.00 C ATOM 190 SG CYS A 15 2.462 1.303 -2.195 1.00 0.00 S ATOM 0 H CYS A 15 -0.502 -1.822 -2.353 1.00 0.00 H new ATOM 0 HA CYS A 15 0.484 0.196 -4.205 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.153 0.731 -1.829 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.218 -0.579 -1.356 1.00 0.00 H new ATOM 195 N ASP A 16 2.487 -0.928 -5.094 1.00 0.00 N ATOM 196 CA ASP A 16 3.672 -1.566 -5.656 1.00 0.00 C ATOM 197 C ASP A 16 4.944 -0.919 -5.118 1.00 0.00 C ATOM 198 O ASP A 16 5.897 -0.684 -5.862 1.00 0.00 O ATOM 199 CB ASP A 16 3.648 -1.481 -7.183 1.00 0.00 C ATOM 200 CG ASP A 16 4.523 -2.533 -7.836 1.00 0.00 C ATOM 201 OD1 ASP A 16 4.768 -3.578 -7.199 1.00 0.00 O ATOM 202 OD2 ASP A 16 4.963 -2.310 -8.983 1.00 0.00 O ATOM 0 H ASP A 16 2.090 -0.190 -5.675 1.00 0.00 H new ATOM 0 HA ASP A 16 3.665 -2.615 -5.358 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.623 -1.597 -7.534 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.982 -0.491 -7.494 1.00 0.00 H new ATOM 207 N THR A 17 4.952 -0.631 -3.820 1.00 0.00 N ATOM 208 CA THR A 17 6.106 -0.009 -3.183 1.00 0.00 C ATOM 209 C THR A 17 6.439 -0.692 -1.861 1.00 0.00 C ATOM 210 O THR A 17 7.559 -1.161 -1.658 1.00 0.00 O ATOM 211 CB THR A 17 5.865 1.491 -2.926 1.00 0.00 C ATOM 212 OG1 THR A 17 5.473 2.139 -4.141 1.00 0.00 O ATOM 213 CG2 THR A 17 7.118 2.153 -2.373 1.00 0.00 C ATOM 0 H THR A 17 4.172 -0.819 -3.190 1.00 0.00 H new ATOM 0 HA THR A 17 6.945 -0.123 -3.869 1.00 0.00 H new ATOM 0 HB THR A 17 5.067 1.588 -2.190 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.320 3.092 -3.969 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.924 3.211 -2.199 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.397 1.676 -1.433 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.932 2.046 -3.090 1.00 0.00 H new ATOM 221 N CYS A 18 5.459 -0.746 -0.965 1.00 0.00 N ATOM 222 CA CYS A 18 5.647 -1.372 0.338 1.00 0.00 C ATOM 223 C CYS A 18 4.786 -2.624 0.469 1.00 0.00 C ATOM 224 O CYS A 18 4.543 -3.111 1.573 1.00 0.00 O ATOM 225 CB CYS A 18 5.305 -0.385 1.456 1.00 0.00 C ATOM 226 SG CYS A 18 3.615 0.288 1.361 1.00 0.00 S ATOM 0 H CYS A 18 4.526 -0.363 -1.118 1.00 0.00 H new ATOM 0 HA CYS A 18 6.694 -1.662 0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.433 -0.883 2.417 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.016 0.441 1.427 1.00 0.00 H new ATOM 231 N ASP A 19 4.326 -3.141 -0.666 1.00 0.00 N ATOM 232 CA ASP A 19 3.493 -4.338 -0.679 1.00 0.00 C ATOM 233 C ASP A 19 2.268 -4.156 0.212 1.00 0.00 C ATOM 234 O ASP A 19 1.976 -4.997 1.063 1.00 0.00 O ATOM 235 CB ASP A 19 4.300 -5.552 -0.217 1.00 0.00 C ATOM 236 CG ASP A 19 5.067 -6.203 -1.351 1.00 0.00 C ATOM 237 OD1 ASP A 19 4.420 -6.688 -2.304 1.00 0.00 O ATOM 238 OD2 ASP A 19 6.313 -6.228 -1.287 1.00 0.00 O ATOM 0 H ASP A 19 4.516 -2.750 -1.589 1.00 0.00 H new ATOM 0 HA ASP A 19 3.155 -4.505 -1.702 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.999 -5.245 0.561 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.627 -6.284 0.229 1.00 0.00 H new ATOM 243 N LYS A 20 1.555 -3.053 0.011 1.00 0.00 N ATOM 244 CA LYS A 20 0.361 -2.760 0.795 1.00 0.00 C ATOM 245 C LYS A 20 -0.898 -2.910 -0.053 1.00 0.00 C ATOM 246 O LYS A 20 -0.822 -3.196 -1.248 1.00 0.00 O ATOM 247 CB LYS A 20 0.437 -1.343 1.368 1.00 0.00 C ATOM 248 CG LYS A 20 1.036 -1.283 2.763 1.00 0.00 C ATOM 249 CD LYS A 20 0.677 0.014 3.468 1.00 0.00 C ATOM 250 CE LYS A 20 0.668 -0.157 4.979 1.00 0.00 C ATOM 251 NZ LYS A 20 0.908 1.132 5.685 1.00 0.00 N ATOM 0 H LYS A 20 1.783 -2.347 -0.689 1.00 0.00 H new ATOM 0 HA LYS A 20 0.312 -3.475 1.616 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.032 -0.721 0.699 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.566 -0.916 1.393 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.678 -2.129 3.350 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.120 -1.375 2.699 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.392 0.789 3.193 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.304 0.352 3.133 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.291 -0.569 5.292 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.434 -0.877 5.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.894 0.973 6.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.835 1.513 5.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.163 1.811 5.430 1.00 0.00 H new ATOM 265 N SER A 21 -2.054 -2.713 0.571 1.00 0.00 N ATOM 266 CA SER A 21 -3.329 -2.829 -0.127 1.00 0.00 C ATOM 267 C SER A 21 -4.408 -2.006 0.572 1.00 0.00 C ATOM 268 O SER A 21 -4.417 -1.887 1.798 1.00 0.00 O ATOM 269 CB SER A 21 -3.761 -4.294 -0.205 1.00 0.00 C ATOM 270 OG SER A 21 -3.589 -4.944 1.042 1.00 0.00 O ATOM 0 H SER A 21 -2.134 -2.472 1.559 1.00 0.00 H new ATOM 0 HA SER A 21 -3.198 -2.442 -1.137 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.806 -4.352 -0.508 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.179 -4.808 -0.970 1.00 0.00 H new ATOM 0 HG SER A 21 -3.874 -5.879 0.966 1.00 0.00 H new ATOM 276 N PHE A 22 -5.315 -1.439 -0.216 1.00 0.00 N ATOM 277 CA PHE A 22 -6.397 -0.626 0.325 1.00 0.00 C ATOM 278 C PHE A 22 -7.743 -1.062 -0.247 1.00 0.00 C ATOM 279 O PHE A 22 -7.804 -1.879 -1.166 1.00 0.00 O ATOM 280 CB PHE A 22 -6.156 0.853 0.018 1.00 0.00 C ATOM 281 CG PHE A 22 -4.864 1.378 0.577 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.648 0.912 0.103 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.866 2.337 1.577 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.459 1.393 0.616 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.679 2.822 2.094 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.474 2.350 1.612 1.00 0.00 C ATOM 0 H PHE A 22 -5.322 -1.528 -1.232 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.417 -0.767 1.406 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.160 0.997 -1.062 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.982 1.439 0.421 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.630 0.164 -0.676 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.806 2.710 1.957 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.518 1.021 0.238 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.694 3.569 2.874 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.545 2.728 2.013 1.00 0.00 H new ATOM 296 N ARG A 23 -8.820 -0.512 0.304 1.00 0.00 N ATOM 297 CA ARG A 23 -10.165 -0.844 -0.149 1.00 0.00 C ATOM 298 C ARG A 23 -10.697 0.221 -1.103 1.00 0.00 C ATOM 299 O ARG A 23 -11.369 -0.092 -2.085 1.00 0.00 O ATOM 300 CB ARG A 23 -11.108 -0.989 1.048 1.00 0.00 C ATOM 301 CG ARG A 23 -10.570 -1.899 2.140 1.00 0.00 C ATOM 302 CD ARG A 23 -11.680 -2.379 3.062 1.00 0.00 C ATOM 303 NE ARG A 23 -11.891 -1.469 4.184 1.00 0.00 N ATOM 304 CZ ARG A 23 -12.819 -1.655 5.117 1.00 0.00 C ATOM 305 NH1 ARG A 23 -13.616 -2.713 5.062 1.00 0.00 N ATOM 306 NH2 ARG A 23 -12.949 -0.782 6.108 1.00 0.00 N ATOM 0 H ARG A 23 -8.787 0.166 1.065 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.117 -1.793 -0.683 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.300 -0.003 1.470 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.065 -1.379 0.701 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.074 -2.758 1.688 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.818 -1.366 2.721 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.606 -2.476 2.495 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.433 -3.371 3.441 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.294 -0.645 4.256 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -13.518 -3.387 4.302 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -14.327 -2.853 5.779 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.337 0.032 6.154 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.661 -0.925 6.824 1.00 0.00 H new ATOM 320 N GLN A 24 -10.391 1.480 -0.805 1.00 0.00 N ATOM 321 CA GLN A 24 -10.839 2.591 -1.636 1.00 0.00 C ATOM 322 C GLN A 24 -9.697 3.125 -2.494 1.00 0.00 C ATOM 323 O GLN A 24 -8.599 3.375 -1.996 1.00 0.00 O ATOM 324 CB GLN A 24 -11.405 3.713 -0.763 1.00 0.00 C ATOM 325 CG GLN A 24 -12.372 3.224 0.303 1.00 0.00 C ATOM 326 CD GLN A 24 -13.804 3.162 -0.192 1.00 0.00 C ATOM 327 OE1 GLN A 24 -14.408 2.090 -0.244 1.00 0.00 O ATOM 328 NE2 GLN A 24 -14.355 4.313 -0.558 1.00 0.00 N ATOM 0 H GLN A 24 -9.835 1.756 0.005 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.624 2.223 -2.297 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.581 4.238 -0.281 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.914 4.436 -1.400 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.065 2.234 0.640 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.319 3.886 1.168 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.817 5.178 -0.498 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.316 4.333 -0.899 1.00 0.00 H new ATOM 337 N ARG A 25 -9.963 3.298 -3.784 1.00 0.00 N ATOM 338 CA ARG A 25 -8.956 3.801 -4.711 1.00 0.00 C ATOM 339 C ARG A 25 -8.355 5.108 -4.204 1.00 0.00 C ATOM 340 O ARG A 25 -7.172 5.381 -4.410 1.00 0.00 O ATOM 341 CB ARG A 25 -9.569 4.013 -6.097 1.00 0.00 C ATOM 342 CG ARG A 25 -8.540 4.277 -7.184 1.00 0.00 C ATOM 343 CD ARG A 25 -9.203 4.557 -8.523 1.00 0.00 C ATOM 344 NE ARG A 25 -9.810 5.885 -8.566 1.00 0.00 N ATOM 345 CZ ARG A 25 -11.049 6.140 -8.163 1.00 0.00 C ATOM 346 NH1 ARG A 25 -11.810 5.164 -7.690 1.00 0.00 N ATOM 347 NH2 ARG A 25 -11.530 7.375 -8.234 1.00 0.00 N ATOM 0 H ARG A 25 -10.867 3.097 -4.211 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.161 3.059 -4.782 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.151 3.132 -6.366 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.263 4.853 -6.054 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.919 5.126 -6.900 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.879 3.416 -7.277 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.463 4.471 -9.319 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.967 3.803 -8.714 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.251 6.659 -8.925 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.444 4.213 -7.635 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.761 5.363 -7.381 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.948 8.129 -8.598 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.482 7.570 -7.924 1.00 0.00 H new ATOM 361 N SER A 26 -9.178 5.914 -3.539 1.00 0.00 N ATOM 362 CA SER A 26 -8.729 7.194 -3.006 1.00 0.00 C ATOM 363 C SER A 26 -7.760 6.990 -1.845 1.00 0.00 C ATOM 364 O SER A 26 -6.965 7.872 -1.523 1.00 0.00 O ATOM 365 CB SER A 26 -9.926 8.027 -2.545 1.00 0.00 C ATOM 366 OG SER A 26 -9.506 9.266 -1.999 1.00 0.00 O ATOM 0 H SER A 26 -10.159 5.702 -3.357 1.00 0.00 H new ATOM 0 HA SER A 26 -8.209 7.728 -3.801 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.595 8.205 -3.387 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.494 7.471 -1.799 1.00 0.00 H new ATOM 0 HG SER A 26 -10.290 9.780 -1.713 1.00 0.00 H new ATOM 372 N ALA A 27 -7.834 5.819 -1.220 1.00 0.00 N ATOM 373 CA ALA A 27 -6.963 5.497 -0.097 1.00 0.00 C ATOM 374 C ALA A 27 -5.583 5.062 -0.579 1.00 0.00 C ATOM 375 O ALA A 27 -4.573 5.334 0.071 1.00 0.00 O ATOM 376 CB ALA A 27 -7.591 4.410 0.763 1.00 0.00 C ATOM 0 H ALA A 27 -8.488 5.078 -1.473 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.841 6.397 0.506 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.930 4.179 1.598 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.551 4.758 1.145 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.743 3.513 0.162 1.00 0.00 H new ATOM 382 N LEU A 28 -5.547 4.383 -1.720 1.00 0.00 N ATOM 383 CA LEU A 28 -4.291 3.909 -2.290 1.00 0.00 C ATOM 384 C LEU A 28 -3.657 4.977 -3.175 1.00 0.00 C ATOM 385 O LEU A 28 -2.476 5.292 -3.036 1.00 0.00 O ATOM 386 CB LEU A 28 -4.524 2.632 -3.099 1.00 0.00 C ATOM 387 CG LEU A 28 -3.511 2.345 -4.207 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.367 1.494 -3.678 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.188 1.659 -5.384 1.00 0.00 C ATOM 0 H LEU A 28 -6.374 4.148 -2.269 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.608 3.691 -1.469 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.530 1.786 -2.411 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.516 2.685 -3.547 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.101 3.294 -4.552 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.656 1.300 -4.481 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.864 2.023 -2.868 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.760 0.548 -3.305 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.452 1.462 -6.163 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.627 0.718 -5.053 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.972 2.305 -5.780 1.00 0.00 H new ATOM 401 N ASN A 29 -4.451 5.532 -4.085 1.00 0.00 N ATOM 402 CA ASN A 29 -3.968 6.567 -4.992 1.00 0.00 C ATOM 403 C ASN A 29 -3.260 7.678 -4.223 1.00 0.00 C ATOM 404 O ASN A 29 -2.371 8.344 -4.753 1.00 0.00 O ATOM 405 CB ASN A 29 -5.130 7.150 -5.799 1.00 0.00 C ATOM 406 CG ASN A 29 -5.401 6.369 -7.070 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.635 5.480 -7.441 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.496 6.700 -7.745 1.00 0.00 N ATOM 0 H ASN A 29 -5.432 5.282 -4.214 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.252 6.110 -5.676 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.029 7.158 -5.182 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.908 8.187 -6.053 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.730 6.210 -8.608 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.103 7.444 -7.400 1.00 0.00 H new ATOM 415 N SER A 30 -3.659 7.870 -2.970 1.00 0.00 N ATOM 416 CA SER A 30 -3.065 8.902 -2.128 1.00 0.00 C ATOM 417 C SER A 30 -1.864 8.355 -1.364 1.00 0.00 C ATOM 418 O SER A 30 -0.861 9.046 -1.184 1.00 0.00 O ATOM 419 CB SER A 30 -4.103 9.449 -1.146 1.00 0.00 C ATOM 420 OG SER A 30 -3.508 10.342 -0.221 1.00 0.00 O ATOM 0 H SER A 30 -4.391 7.325 -2.515 1.00 0.00 H new ATOM 0 HA SER A 30 -2.725 9.711 -2.774 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.893 9.962 -1.695 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.572 8.624 -0.610 1.00 0.00 H new ATOM 0 HG SER A 30 -4.192 10.679 0.395 1.00 0.00 H new ATOM 426 N HIS A 31 -1.973 7.108 -0.917 1.00 0.00 N ATOM 427 CA HIS A 31 -0.896 6.466 -0.171 1.00 0.00 C ATOM 428 C HIS A 31 0.369 6.372 -1.018 1.00 0.00 C ATOM 429 O HIS A 31 1.480 6.530 -0.512 1.00 0.00 O ATOM 430 CB HIS A 31 -1.324 5.070 0.284 1.00 0.00 C ATOM 431 CG HIS A 31 -0.179 4.200 0.704 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.322 4.184 1.989 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.561 3.312 0.002 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.322 3.325 2.058 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.488 2.781 0.866 1.00 0.00 N ATOM 0 H HIS A 31 -2.796 6.522 -1.058 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.681 7.076 0.707 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.021 5.166 1.116 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.862 4.581 -0.528 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.026 4.748 2.765 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.445 3.066 -1.043 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.905 3.104 2.940 1.00 0.00 H new ATOM 443 N ARG A 32 0.193 6.113 -2.310 1.00 0.00 N ATOM 444 CA ARG A 32 1.321 5.996 -3.226 1.00 0.00 C ATOM 445 C ARG A 32 2.122 7.294 -3.271 1.00 0.00 C ATOM 446 O ARG A 32 3.311 7.290 -3.587 1.00 0.00 O ATOM 447 CB ARG A 32 0.830 5.638 -4.630 1.00 0.00 C ATOM 448 CG ARG A 32 0.051 4.334 -4.689 1.00 0.00 C ATOM 449 CD ARG A 32 0.144 3.691 -6.064 1.00 0.00 C ATOM 450 NE ARG A 32 1.521 3.358 -6.421 1.00 0.00 N ATOM 451 CZ ARG A 32 2.312 4.160 -7.125 1.00 0.00 C ATOM 452 NH1 ARG A 32 1.865 5.335 -7.545 1.00 0.00 N ATOM 453 NH2 ARG A 32 3.553 3.787 -7.409 1.00 0.00 N ATOM 0 H ARG A 32 -0.720 5.980 -2.746 1.00 0.00 H new ATOM 0 HA ARG A 32 1.971 5.201 -2.862 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.199 6.445 -5.002 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.688 5.570 -5.299 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.436 3.645 -3.937 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.994 4.522 -4.444 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.464 2.787 -6.083 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.270 4.369 -6.810 1.00 0.00 H new ATOM 0 HE ARG A 32 1.895 2.461 -6.113 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.912 5.625 -7.328 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.474 5.949 -8.085 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.900 2.884 -7.087 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.160 4.403 -7.950 1.00 0.00 H new ATOM 467 N MET A 33 1.461 8.402 -2.954 1.00 0.00 N ATOM 468 CA MET A 33 2.112 9.707 -2.957 1.00 0.00 C ATOM 469 C MET A 33 3.218 9.766 -1.908 1.00 0.00 C ATOM 470 O MET A 33 4.319 10.245 -2.180 1.00 0.00 O ATOM 471 CB MET A 33 1.087 10.813 -2.698 1.00 0.00 C ATOM 472 CG MET A 33 -0.071 10.811 -3.683 1.00 0.00 C ATOM 473 SD MET A 33 -0.901 12.409 -3.781 1.00 0.00 S ATOM 474 CE MET A 33 -2.014 12.128 -5.156 1.00 0.00 C ATOM 0 H MET A 33 0.475 8.423 -2.692 1.00 0.00 H new ATOM 0 HA MET A 33 2.559 9.859 -3.939 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.694 10.703 -1.687 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.589 11.780 -2.742 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.298 10.536 -4.671 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.792 10.049 -3.389 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.599 13.029 -5.341 1.00 0.00 H new ATOM 0 HE2 MET A 33 -1.437 11.881 -6.047 1.00 0.00 H new ATOM 0 HE3 MET A 33 -2.685 11.302 -4.918 1.00 0.00 H new ATOM 484 N ILE A 34 2.917 9.277 -0.710 1.00 0.00 N ATOM 485 CA ILE A 34 3.886 9.274 0.379 1.00 0.00 C ATOM 486 C ILE A 34 5.219 8.688 -0.073 1.00 0.00 C ATOM 487 O ILE A 34 6.271 9.015 0.476 1.00 0.00 O ATOM 488 CB ILE A 34 3.370 8.474 1.590 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.691 6.987 1.420 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.873 8.682 1.763 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.825 6.082 2.267 1.00 0.00 C ATOM 0 H ILE A 34 2.010 8.878 -0.469 1.00 0.00 H new ATOM 0 HA ILE A 34 4.031 10.313 0.676 1.00 0.00 H new ATOM 0 HB ILE A 34 3.873 8.835 2.487 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.570 6.715 0.371 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.737 6.818 1.675 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.523 8.110 2.623 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.669 9.741 1.924 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.353 8.344 0.867 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.108 5.043 2.096 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.964 6.327 3.320 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.778 6.222 1.997 1.00 0.00 H new ATOM 503 N HIS A 35 5.167 7.820 -1.079 1.00 0.00 N ATOM 504 CA HIS A 35 6.371 7.190 -1.608 1.00 0.00 C ATOM 505 C HIS A 35 7.029 8.074 -2.663 1.00 0.00 C ATOM 506 O HIS A 35 8.207 8.418 -2.554 1.00 0.00 O ATOM 507 CB HIS A 35 6.036 5.824 -2.207 1.00 0.00 C ATOM 508 CG HIS A 35 5.448 4.864 -1.219 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.006 4.623 0.019 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.344 4.084 -1.291 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.271 3.735 0.665 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.257 3.392 -0.108 1.00 0.00 N ATOM 0 H HIS A 35 4.304 7.537 -1.544 1.00 0.00 H new ATOM 0 HA HIS A 35 7.072 7.055 -0.784 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.335 5.960 -3.031 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.942 5.389 -2.628 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.853 5.062 0.380 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.659 4.018 -2.124 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.466 3.354 1.657 1.00 0.00 H new ATOM 520 N THR A 36 6.261 8.439 -3.685 1.00 0.00 N ATOM 521 CA THR A 36 6.769 9.281 -4.761 1.00 0.00 C ATOM 522 C THR A 36 7.753 10.317 -4.229 1.00 0.00 C ATOM 523 O THR A 36 7.568 10.862 -3.142 1.00 0.00 O ATOM 524 CB THR A 36 5.626 10.004 -5.496 1.00 0.00 C ATOM 525 OG1 THR A 36 5.082 11.034 -4.663 1.00 0.00 O ATOM 526 CG2 THR A 36 4.527 9.025 -5.884 1.00 0.00 C ATOM 0 H THR A 36 5.284 8.164 -3.790 1.00 0.00 H new ATOM 0 HA THR A 36 7.282 8.623 -5.463 1.00 0.00 H new ATOM 0 HB THR A 36 6.032 10.449 -6.405 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.925 10.678 -3.763 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.730 9.559 -6.402 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.938 8.259 -6.542 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.125 8.555 -4.986 1.00 0.00 H new ATOM 534 N GLY A 37 8.799 10.586 -5.005 1.00 0.00 N ATOM 535 CA GLY A 37 9.795 11.558 -4.595 1.00 0.00 C ATOM 536 C GLY A 37 9.497 12.950 -5.116 1.00 0.00 C ATOM 537 O GLY A 37 8.359 13.255 -5.471 1.00 0.00 O ATOM 0 H GLY A 37 8.974 10.148 -5.910 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.846 11.584 -3.507 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.775 11.242 -4.952 1.00 0.00 H new ATOM 541 N GLU A 38 10.521 13.796 -5.159 1.00 0.00 N ATOM 542 CA GLU A 38 10.360 15.164 -5.638 1.00 0.00 C ATOM 543 C GLU A 38 11.269 15.432 -6.835 1.00 0.00 C ATOM 544 O GLU A 38 12.347 16.010 -6.694 1.00 0.00 O ATOM 545 CB GLU A 38 10.668 16.160 -4.518 1.00 0.00 C ATOM 546 CG GLU A 38 9.670 16.115 -3.373 1.00 0.00 C ATOM 547 CD GLU A 38 10.078 16.997 -2.209 1.00 0.00 C ATOM 548 OE1 GLU A 38 11.170 16.772 -1.648 1.00 0.00 O ATOM 549 OE2 GLU A 38 9.303 17.912 -1.859 1.00 0.00 O ATOM 0 H GLU A 38 11.470 13.559 -4.868 1.00 0.00 H new ATOM 0 HA GLU A 38 9.324 15.291 -5.954 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.666 15.958 -4.128 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.686 17.167 -4.934 1.00 0.00 H new ATOM 0 HG2 GLU A 38 8.691 16.429 -3.736 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.567 15.087 -3.026 1.00 0.00 H new ATOM 556 N LYS A 39 10.826 15.007 -8.013 1.00 0.00 N ATOM 557 CA LYS A 39 11.597 15.200 -9.236 1.00 0.00 C ATOM 558 C LYS A 39 11.156 16.467 -9.962 1.00 0.00 C ATOM 559 O LYS A 39 9.968 16.779 -10.050 1.00 0.00 O ATOM 560 CB LYS A 39 11.440 13.989 -10.158 1.00 0.00 C ATOM 561 CG LYS A 39 12.663 13.716 -11.017 1.00 0.00 C ATOM 562 CD LYS A 39 12.707 12.270 -11.482 1.00 0.00 C ATOM 563 CE LYS A 39 13.441 11.387 -10.485 1.00 0.00 C ATOM 564 NZ LYS A 39 13.759 10.050 -11.058 1.00 0.00 N ATOM 0 H LYS A 39 9.936 14.526 -8.147 1.00 0.00 H new ATOM 0 HA LYS A 39 12.647 15.306 -8.962 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.227 13.108 -9.553 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.578 14.146 -10.807 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.655 14.378 -11.883 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.565 13.944 -10.450 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.691 11.900 -11.619 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.200 12.213 -12.452 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.363 11.878 -10.175 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.830 11.263 -9.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.259 9.478 -10.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.877 9.570 -11.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.363 10.166 -11.896 1.00 0.00 H new ATOM 578 N PRO A 40 12.133 17.213 -10.498 1.00 0.00 N ATOM 579 CA PRO A 40 11.870 18.457 -11.228 1.00 0.00 C ATOM 580 C PRO A 40 11.191 18.208 -12.570 1.00 0.00 C ATOM 581 O PRO A 40 10.905 19.145 -13.315 1.00 0.00 O ATOM 582 CB PRO A 40 13.266 19.048 -11.436 1.00 0.00 C ATOM 583 CG PRO A 40 14.184 17.875 -11.399 1.00 0.00 C ATOM 584 CD PRO A 40 13.571 16.901 -10.431 1.00 0.00 C ATOM 0 HA PRO A 40 11.191 19.114 -10.684 1.00 0.00 H new ATOM 0 HB2 PRO A 40 13.335 19.575 -12.388 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.512 19.768 -10.655 1.00 0.00 H new ATOM 0 HG2 PRO A 40 14.288 17.429 -12.388 1.00 0.00 H new ATOM 0 HG3 PRO A 40 15.182 18.170 -11.076 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.772 15.869 -10.718 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.965 17.034 -9.423 1.00 0.00 H new ATOM 592 N SER A 41 10.935 16.939 -12.873 1.00 0.00 N ATOM 593 CA SER A 41 10.292 16.567 -14.127 1.00 0.00 C ATOM 594 C SER A 41 9.283 17.628 -14.557 1.00 0.00 C ATOM 595 O SER A 41 9.413 18.228 -15.623 1.00 0.00 O ATOM 596 CB SER A 41 9.595 15.212 -13.986 1.00 0.00 C ATOM 597 OG SER A 41 9.349 14.630 -15.254 1.00 0.00 O ATOM 0 H SER A 41 11.163 16.151 -12.267 1.00 0.00 H new ATOM 0 HA SER A 41 11.064 16.493 -14.893 1.00 0.00 H new ATOM 0 HB2 SER A 41 10.213 14.542 -13.389 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.653 15.338 -13.451 1.00 0.00 H new ATOM 0 HG SER A 41 8.905 13.765 -15.136 1.00 0.00 H new ATOM 603 N GLY A 42 8.277 17.854 -13.717 1.00 0.00 N ATOM 604 CA GLY A 42 7.261 18.842 -14.026 1.00 0.00 C ATOM 605 C GLY A 42 6.705 19.510 -12.784 1.00 0.00 C ATOM 606 O GLY A 42 6.407 18.858 -11.783 1.00 0.00 O ATOM 0 H GLY A 42 8.148 17.370 -12.828 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.685 19.601 -14.684 1.00 0.00 H new ATOM 0 HA3 GLY A 42 6.448 18.364 -14.573 1.00 0.00 H new ATOM 610 N PRO A 43 6.560 20.842 -12.839 1.00 0.00 N ATOM 611 CA PRO A 43 6.037 21.628 -11.717 1.00 0.00 C ATOM 612 C PRO A 43 4.552 21.378 -11.477 1.00 0.00 C ATOM 613 O PRO A 43 3.698 21.997 -12.112 1.00 0.00 O ATOM 614 CB PRO A 43 6.271 23.075 -12.158 1.00 0.00 C ATOM 615 CG PRO A 43 6.298 23.018 -13.647 1.00 0.00 C ATOM 616 CD PRO A 43 6.895 21.684 -13.999 1.00 0.00 C ATOM 0 HA PRO A 43 6.524 21.370 -10.777 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.477 23.731 -11.801 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.208 23.464 -11.760 1.00 0.00 H new ATOM 0 HG2 PRO A 43 5.294 23.117 -14.060 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.894 23.833 -14.058 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.471 21.285 -14.921 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.973 21.753 -14.147 1.00 0.00 H new ATOM 624 N SER A 44 4.251 20.468 -10.557 1.00 0.00 N ATOM 625 CA SER A 44 2.868 20.134 -10.235 1.00 0.00 C ATOM 626 C SER A 44 2.499 20.631 -8.841 1.00 0.00 C ATOM 627 O SER A 44 1.835 19.932 -8.076 1.00 0.00 O ATOM 628 CB SER A 44 2.653 18.622 -10.324 1.00 0.00 C ATOM 629 OG SER A 44 3.428 17.939 -9.354 1.00 0.00 O ATOM 0 H SER A 44 4.946 19.948 -10.021 1.00 0.00 H new ATOM 0 HA SER A 44 2.222 20.629 -10.960 1.00 0.00 H new ATOM 0 HB2 SER A 44 1.597 18.392 -10.178 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.921 18.271 -11.321 1.00 0.00 H new ATOM 0 HG SER A 44 3.272 16.975 -9.430 1.00 0.00 H new ATOM 635 N SER A 45 2.936 21.844 -8.517 1.00 0.00 N ATOM 636 CA SER A 45 2.656 22.435 -7.213 1.00 0.00 C ATOM 637 C SER A 45 2.612 23.957 -7.305 1.00 0.00 C ATOM 638 O SER A 45 3.063 24.544 -8.287 1.00 0.00 O ATOM 639 CB SER A 45 3.715 22.004 -6.197 1.00 0.00 C ATOM 640 OG SER A 45 5.022 22.250 -6.687 1.00 0.00 O ATOM 0 H SER A 45 3.485 22.437 -9.139 1.00 0.00 H new ATOM 0 HA SER A 45 1.680 22.080 -6.882 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.567 22.543 -5.261 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.600 20.943 -5.975 1.00 0.00 H new ATOM 0 HG SER A 45 5.681 21.968 -6.018 1.00 0.00 H new ATOM 646 N GLY A 46 2.062 24.590 -6.273 1.00 0.00 N ATOM 647 CA GLY A 46 1.968 26.038 -6.255 1.00 0.00 C ATOM 648 C GLY A 46 2.673 26.651 -5.062 1.00 0.00 C ATOM 649 O GLY A 46 3.507 25.984 -4.452 1.00 0.00 O ATOM 0 H GLY A 46 1.680 24.126 -5.449 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.399 26.438 -7.173 1.00 0.00 H new ATOM 0 HA3 GLY A 46 0.918 26.330 -6.242 1.00 0.00 H new TER 653 GLY A 46 HETATM 654 ZN ZN A 181 3.106 1.863 -0.076 1.00 0.00 ZN