USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 269 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 29 HIS HE2 : A 29 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 6 SER OG : rot 110:sc= 0.0932 USER MOD Set 1.2: A 20 MET CE :methyl 157:sc= 0 (180deg=-0.134) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 174:sc= 1.44 (180deg=1.16) USER MOD Set 2.2: A 18 TYR OH : rot 180:sc= 0.254 USER MOD Single : A 1 GLY N :NH3+ -111:sc= 0.0583 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc=-0.00947 USER MOD Single : A 5 SER OG : rot 180:sc=0.000942 USER MOD Single : A 10 MET CE :methyl -164:sc= -1.38 (180deg=-2.44) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0.469 K(o=0.47,f=-4.2!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.046 -13.191 3.246 1.00 0.00 N ATOM 2 CA GLY A 1 -5.812 -11.904 2.552 1.00 0.00 C ATOM 3 C GLY A 1 -6.964 -11.540 1.626 1.00 0.00 C ATOM 4 O GLY A 1 -7.778 -12.394 1.265 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.203 -13.016 4.259 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.883 -13.656 2.841 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.216 -13.806 3.126 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.676 -11.113 3.290 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.889 -11.965 1.976 1.00 0.00 H new ATOM 10 N SER A 2 -7.044 -10.267 1.228 1.00 0.00 N ATOM 11 CA SER A 2 -8.111 -9.731 0.360 1.00 0.00 C ATOM 12 C SER A 2 -8.066 -10.305 -1.066 1.00 0.00 C ATOM 13 O SER A 2 -6.988 -10.599 -1.595 1.00 0.00 O ATOM 14 CB SER A 2 -8.043 -8.201 0.316 1.00 0.00 C ATOM 15 OG SER A 2 -8.070 -7.667 1.632 1.00 0.00 O ATOM 0 H SER A 2 -6.359 -9.562 1.502 1.00 0.00 H new ATOM 0 HA SER A 2 -9.059 -10.043 0.798 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.132 -7.885 -0.193 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.882 -7.810 -0.260 1.00 0.00 H new ATOM 0 HG SER A 2 -8.024 -6.689 1.589 1.00 0.00 H new ATOM 21 N SER A 3 -9.240 -10.467 -1.689 1.00 0.00 N ATOM 22 CA SER A 3 -9.405 -11.171 -2.972 1.00 0.00 C ATOM 23 C SER A 3 -10.322 -10.428 -3.957 1.00 0.00 C ATOM 24 O SER A 3 -9.883 -10.072 -5.051 1.00 0.00 O ATOM 25 CB SER A 3 -9.908 -12.594 -2.691 1.00 0.00 C ATOM 26 OG SER A 3 -9.995 -13.350 -3.884 1.00 0.00 O ATOM 0 H SER A 3 -10.117 -10.108 -1.312 1.00 0.00 H new ATOM 0 HA SER A 3 -8.434 -11.212 -3.466 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.234 -13.089 -1.992 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.887 -12.549 -2.213 1.00 0.00 H new ATOM 0 HG SER A 3 -10.316 -14.252 -3.677 1.00 0.00 H new ATOM 32 N GLY A 4 -11.574 -10.138 -3.575 1.00 0.00 N ATOM 33 CA GLY A 4 -12.531 -9.371 -4.388 1.00 0.00 C ATOM 34 C GLY A 4 -12.784 -9.942 -5.795 1.00 0.00 C ATOM 35 O GLY A 4 -12.719 -11.154 -6.018 1.00 0.00 O ATOM 0 H GLY A 4 -11.957 -10.434 -2.677 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.481 -9.321 -3.855 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.166 -8.349 -4.486 1.00 0.00 H new ATOM 39 N SER A 5 -13.074 -9.061 -6.756 1.00 0.00 N ATOM 40 CA SER A 5 -13.355 -9.414 -8.161 1.00 0.00 C ATOM 41 C SER A 5 -12.101 -9.727 -8.996 1.00 0.00 C ATOM 42 O SER A 5 -12.190 -10.450 -9.992 1.00 0.00 O ATOM 43 CB SER A 5 -14.155 -8.284 -8.820 1.00 0.00 C ATOM 44 OG SER A 5 -13.461 -7.048 -8.708 1.00 0.00 O ATOM 0 H SER A 5 -13.123 -8.057 -6.580 1.00 0.00 H new ATOM 0 HA SER A 5 -13.933 -10.338 -8.137 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.326 -8.517 -9.871 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.134 -8.201 -8.348 1.00 0.00 H new ATOM 0 HG SER A 5 -13.985 -6.339 -9.135 1.00 0.00 H new ATOM 50 N SER A 6 -10.928 -9.231 -8.588 1.00 0.00 N ATOM 51 CA SER A 6 -9.624 -9.490 -9.228 1.00 0.00 C ATOM 52 C SER A 6 -8.942 -10.781 -8.746 1.00 0.00 C ATOM 53 O SER A 6 -7.955 -11.225 -9.342 1.00 0.00 O ATOM 54 CB SER A 6 -8.698 -8.296 -8.976 1.00 0.00 C ATOM 55 OG SER A 6 -8.571 -8.090 -7.579 1.00 0.00 O ATOM 0 H SER A 6 -10.853 -8.617 -7.777 1.00 0.00 H new ATOM 0 HA SER A 6 -9.816 -9.625 -10.293 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.719 -8.480 -9.419 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.100 -7.402 -9.452 1.00 0.00 H new ATOM 0 HG SER A 6 -7.665 -8.333 -7.294 1.00 0.00 H new ATOM 61 N GLY A 7 -9.443 -11.385 -7.664 1.00 0.00 N ATOM 62 CA GLY A 7 -8.898 -12.591 -7.036 1.00 0.00 C ATOM 63 C GLY A 7 -7.611 -12.378 -6.220 1.00 0.00 C ATOM 64 O GLY A 7 -7.002 -13.362 -5.792 1.00 0.00 O ATOM 0 H GLY A 7 -10.271 -11.033 -7.184 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.659 -13.016 -6.381 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.699 -13.328 -7.814 1.00 0.00 H new ATOM 68 N ARG A 8 -7.151 -11.125 -6.048 1.00 0.00 N ATOM 69 CA ARG A 8 -5.836 -10.783 -5.470 1.00 0.00 C ATOM 70 C ARG A 8 -5.739 -9.345 -4.939 1.00 0.00 C ATOM 71 O ARG A 8 -6.360 -8.430 -5.478 1.00 0.00 O ATOM 72 CB ARG A 8 -4.744 -11.031 -6.532 1.00 0.00 C ATOM 73 CG ARG A 8 -4.826 -10.095 -7.751 1.00 0.00 C ATOM 74 CD ARG A 8 -4.004 -10.668 -8.909 1.00 0.00 C ATOM 75 NE ARG A 8 -3.900 -9.728 -10.041 1.00 0.00 N ATOM 76 CZ ARG A 8 -4.755 -9.556 -11.035 1.00 0.00 C ATOM 77 NH1 ARG A 8 -5.909 -10.159 -11.097 1.00 0.00 N ATOM 78 NH2 ARG A 8 -4.457 -8.751 -12.015 1.00 0.00 N ATOM 0 H ARG A 8 -7.694 -10.303 -6.313 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.694 -11.427 -4.602 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.766 -10.916 -6.065 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.814 -12.063 -6.875 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.865 -9.974 -8.057 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.454 -9.105 -7.485 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.004 -10.917 -8.553 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.461 -11.596 -9.251 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.067 -9.139 -10.059 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.190 -10.800 -10.355 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.531 -9.990 -11.888 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.566 -8.255 -12.015 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.115 -8.617 -12.783 1.00 0.00 H new ATOM 92 N ALA A 9 -4.895 -9.141 -3.928 1.00 0.00 N ATOM 93 CA ALA A 9 -4.492 -7.814 -3.453 1.00 0.00 C ATOM 94 C ALA A 9 -3.372 -7.206 -4.328 1.00 0.00 C ATOM 95 O ALA A 9 -2.768 -7.888 -5.161 1.00 0.00 O ATOM 96 CB ALA A 9 -4.055 -7.925 -1.989 1.00 0.00 C ATOM 0 H ALA A 9 -4.464 -9.904 -3.406 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.343 -7.137 -3.529 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.753 -6.943 -1.624 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.886 -8.295 -1.388 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.215 -8.615 -1.911 1.00 0.00 H new ATOM 102 N MET A 10 -3.069 -5.925 -4.106 1.00 0.00 N ATOM 103 CA MET A 10 -1.923 -5.222 -4.699 1.00 0.00 C ATOM 104 C MET A 10 -0.686 -5.333 -3.791 1.00 0.00 C ATOM 105 O MET A 10 -0.837 -5.460 -2.573 1.00 0.00 O ATOM 106 CB MET A 10 -2.336 -3.772 -5.028 1.00 0.00 C ATOM 107 CG MET A 10 -2.023 -2.711 -3.964 1.00 0.00 C ATOM 108 SD MET A 10 -0.334 -2.045 -4.005 1.00 0.00 S ATOM 109 CE MET A 10 0.144 -2.295 -2.276 1.00 0.00 C ATOM 0 H MET A 10 -3.627 -5.330 -3.493 1.00 0.00 H new ATOM 0 HA MET A 10 -1.630 -5.690 -5.639 1.00 0.00 H new ATOM 0 HB2 MET A 10 -1.844 -3.480 -5.956 1.00 0.00 H new ATOM 0 HB3 MET A 10 -3.409 -3.758 -5.218 1.00 0.00 H new ATOM 0 HG2 MET A 10 -2.724 -1.885 -4.081 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.201 -3.144 -2.980 1.00 0.00 H new ATOM 0 HE1 MET A 10 1.027 -1.696 -2.052 1.00 0.00 H new ATOM 0 HE2 MET A 10 -0.675 -1.991 -1.624 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.368 -3.349 -2.109 1.00 0.00 H new ATOM 119 N LYS A 11 0.526 -5.254 -4.362 1.00 0.00 N ATOM 120 CA LYS A 11 1.804 -5.249 -3.624 1.00 0.00 C ATOM 121 C LYS A 11 2.563 -3.924 -3.783 1.00 0.00 C ATOM 122 O LYS A 11 2.632 -3.375 -4.886 1.00 0.00 O ATOM 123 CB LYS A 11 2.661 -6.449 -4.052 1.00 0.00 C ATOM 124 CG LYS A 11 3.786 -6.695 -3.037 1.00 0.00 C ATOM 125 CD LYS A 11 4.576 -7.969 -3.355 1.00 0.00 C ATOM 126 CE LYS A 11 5.482 -8.260 -2.157 1.00 0.00 C ATOM 127 NZ LYS A 11 5.983 -9.654 -2.140 1.00 0.00 N ATOM 0 H LYS A 11 0.650 -5.190 -5.372 1.00 0.00 H new ATOM 0 HA LYS A 11 1.579 -5.343 -2.562 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.036 -7.339 -4.134 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.087 -6.266 -5.039 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.463 -5.840 -3.031 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.361 -6.772 -2.036 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.900 -8.804 -3.536 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.168 -7.837 -4.260 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.329 -7.575 -2.173 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.932 -8.065 -1.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.670 -9.767 -1.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.187 -10.307 -1.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.445 -9.868 -3.047 1.00 0.00 H new ATOM 141 N CYS A 12 3.138 -3.430 -2.684 1.00 0.00 N ATOM 142 CA CYS A 12 3.793 -2.127 -2.588 1.00 0.00 C ATOM 143 C CYS A 12 4.941 -1.964 -3.612 1.00 0.00 C ATOM 144 O CYS A 12 5.739 -2.892 -3.803 1.00 0.00 O ATOM 145 CB CYS A 12 4.278 -1.987 -1.139 1.00 0.00 C ATOM 146 SG CYS A 12 5.196 -0.437 -0.844 1.00 0.00 S ATOM 0 H CYS A 12 3.160 -3.947 -1.805 1.00 0.00 H new ATOM 0 HA CYS A 12 3.093 -1.329 -2.837 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.420 -2.028 -0.468 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.917 -2.835 -0.892 1.00 0.00 H new ATOM 151 N PRO A 13 5.055 -0.791 -4.268 1.00 0.00 N ATOM 152 CA PRO A 13 6.123 -0.516 -5.226 1.00 0.00 C ATOM 153 C PRO A 13 7.522 -0.368 -4.585 1.00 0.00 C ATOM 154 O PRO A 13 8.504 -0.246 -5.321 1.00 0.00 O ATOM 155 CB PRO A 13 5.672 0.725 -6.007 1.00 0.00 C ATOM 156 CG PRO A 13 4.639 1.406 -5.109 1.00 0.00 C ATOM 157 CD PRO A 13 4.072 0.283 -4.257 1.00 0.00 C ATOM 0 HA PRO A 13 6.266 -1.367 -5.892 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.512 1.388 -6.214 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.238 0.450 -6.968 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.098 2.179 -4.492 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.859 1.889 -5.698 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.886 0.626 -3.239 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.118 -0.062 -4.657 1.00 0.00 H new ATOM 165 N TYR A 14 7.636 -0.407 -3.247 1.00 0.00 N ATOM 166 CA TYR A 14 8.904 -0.245 -2.512 1.00 0.00 C ATOM 167 C TYR A 14 9.204 -1.348 -1.479 1.00 0.00 C ATOM 168 O TYR A 14 10.383 -1.585 -1.197 1.00 0.00 O ATOM 169 CB TYR A 14 8.905 1.117 -1.809 1.00 0.00 C ATOM 170 CG TYR A 14 8.870 2.315 -2.738 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.635 2.787 -3.220 1.00 0.00 C ATOM 172 CD2 TYR A 14 10.067 2.951 -3.122 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.600 3.865 -4.125 1.00 0.00 C ATOM 174 CE2 TYR A 14 10.032 4.049 -4.002 1.00 0.00 C ATOM 175 CZ TYR A 14 8.797 4.500 -4.519 1.00 0.00 C ATOM 176 OH TYR A 14 8.752 5.533 -5.403 1.00 0.00 O ATOM 0 H TYR A 14 6.835 -0.555 -2.633 1.00 0.00 H new ATOM 0 HA TYR A 14 9.693 -0.320 -3.261 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.043 1.167 -1.143 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.795 1.186 -1.184 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.715 2.323 -2.896 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.013 2.596 -2.741 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.654 4.207 -4.519 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.949 4.546 -4.282 1.00 0.00 H new ATOM 0 HH TYR A 14 9.660 5.861 -5.570 1.00 0.00 H new ATOM 186 N CYS A 15 8.188 -2.016 -0.913 1.00 0.00 N ATOM 187 CA CYS A 15 8.362 -3.063 0.110 1.00 0.00 C ATOM 188 C CYS A 15 7.495 -4.326 -0.116 1.00 0.00 C ATOM 189 O CYS A 15 6.852 -4.501 -1.153 1.00 0.00 O ATOM 190 CB CYS A 15 8.221 -2.443 1.515 1.00 0.00 C ATOM 191 SG CYS A 15 6.495 -2.146 1.992 1.00 0.00 S ATOM 0 H CYS A 15 7.212 -1.844 -1.154 1.00 0.00 H new ATOM 0 HA CYS A 15 9.375 -3.454 0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.685 -3.105 2.246 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.768 -1.501 1.546 1.00 0.00 H new ATOM 196 N ASP A 16 7.535 -5.250 0.847 1.00 0.00 N ATOM 197 CA ASP A 16 6.879 -6.561 0.780 1.00 0.00 C ATOM 198 C ASP A 16 5.377 -6.532 1.152 1.00 0.00 C ATOM 199 O ASP A 16 4.702 -7.559 1.069 1.00 0.00 O ATOM 200 CB ASP A 16 7.677 -7.542 1.658 1.00 0.00 C ATOM 201 CG ASP A 16 7.297 -9.016 1.427 1.00 0.00 C ATOM 202 OD1 ASP A 16 7.368 -9.483 0.263 1.00 0.00 O ATOM 203 OD2 ASP A 16 6.981 -9.727 2.413 1.00 0.00 O ATOM 0 H ASP A 16 8.039 -5.104 1.721 1.00 0.00 H new ATOM 0 HA ASP A 16 6.885 -6.894 -0.258 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.741 -7.413 1.459 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.516 -7.293 2.707 1.00 0.00 H new ATOM 208 N PHE A 17 4.839 -5.382 1.578 1.00 0.00 N ATOM 209 CA PHE A 17 3.486 -5.272 2.144 1.00 0.00 C ATOM 210 C PHE A 17 2.360 -5.186 1.086 1.00 0.00 C ATOM 211 O PHE A 17 2.568 -4.713 -0.035 1.00 0.00 O ATOM 212 CB PHE A 17 3.447 -4.101 3.139 1.00 0.00 C ATOM 213 CG PHE A 17 2.440 -4.279 4.261 1.00 0.00 C ATOM 214 CD1 PHE A 17 2.801 -4.995 5.420 1.00 0.00 C ATOM 215 CD2 PHE A 17 1.144 -3.745 4.154 1.00 0.00 C ATOM 216 CE1 PHE A 17 1.873 -5.170 6.463 1.00 0.00 C ATOM 217 CE2 PHE A 17 0.214 -3.919 5.195 1.00 0.00 C ATOM 218 CZ PHE A 17 0.580 -4.633 6.351 1.00 0.00 C ATOM 0 H PHE A 17 5.335 -4.492 1.539 1.00 0.00 H new ATOM 0 HA PHE A 17 3.277 -6.202 2.672 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.439 -3.972 3.572 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.214 -3.184 2.597 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.794 -5.411 5.508 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.861 -3.198 3.267 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.155 -5.718 7.350 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.780 -3.505 5.107 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.133 -4.768 7.151 1.00 0.00 H new ATOM 228 N TYR A 18 1.152 -5.624 1.464 1.00 0.00 N ATOM 229 CA TYR A 18 -0.044 -5.686 0.607 1.00 0.00 C ATOM 230 C TYR A 18 -1.192 -4.774 1.068 1.00 0.00 C ATOM 231 O TYR A 18 -1.416 -4.588 2.266 1.00 0.00 O ATOM 232 CB TYR A 18 -0.550 -7.134 0.525 1.00 0.00 C ATOM 233 CG TYR A 18 0.422 -8.096 -0.123 1.00 0.00 C ATOM 234 CD1 TYR A 18 1.438 -8.696 0.642 1.00 0.00 C ATOM 235 CD2 TYR A 18 0.319 -8.377 -1.498 1.00 0.00 C ATOM 236 CE1 TYR A 18 2.353 -9.570 0.035 1.00 0.00 C ATOM 237 CE2 TYR A 18 1.228 -9.258 -2.107 1.00 0.00 C ATOM 238 CZ TYR A 18 2.244 -9.871 -1.340 1.00 0.00 C ATOM 239 OH TYR A 18 3.119 -10.744 -1.915 1.00 0.00 O ATOM 0 H TYR A 18 0.972 -5.958 2.411 1.00 0.00 H new ATOM 0 HA TYR A 18 0.268 -5.323 -0.372 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.775 -7.486 1.532 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.485 -7.149 -0.034 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.514 -8.484 1.698 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.460 -7.915 -2.086 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.143 -10.014 0.622 1.00 0.00 H new ATOM 0 HE2 TYR A 18 1.150 -9.467 -3.164 1.00 0.00 H new ATOM 0 HH TYR A 18 2.906 -10.842 -2.867 1.00 0.00 H new ATOM 249 N PHE A 19 -1.965 -4.263 0.103 1.00 0.00 N ATOM 250 CA PHE A 19 -3.201 -3.487 0.312 1.00 0.00 C ATOM 251 C PHE A 19 -4.263 -3.873 -0.738 1.00 0.00 C ATOM 252 O PHE A 19 -3.930 -4.393 -1.804 1.00 0.00 O ATOM 253 CB PHE A 19 -2.916 -1.973 0.226 1.00 0.00 C ATOM 254 CG PHE A 19 -2.035 -1.359 1.308 1.00 0.00 C ATOM 255 CD1 PHE A 19 -0.633 -1.510 1.279 1.00 0.00 C ATOM 256 CD2 PHE A 19 -2.616 -0.556 2.311 1.00 0.00 C ATOM 257 CE1 PHE A 19 0.176 -0.855 2.225 1.00 0.00 C ATOM 258 CE2 PHE A 19 -1.809 0.088 3.265 1.00 0.00 C ATOM 259 CZ PHE A 19 -0.414 -0.059 3.221 1.00 0.00 C ATOM 0 H PHE A 19 -1.741 -4.381 -0.885 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.580 -3.719 1.307 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.451 -1.773 -0.739 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.872 -1.450 0.234 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.177 -2.134 0.524 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.689 -0.435 2.347 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.250 -0.964 2.186 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.263 0.697 4.033 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.205 0.439 3.952 1.00 0.00 H new ATOM 269 N MET A 20 -5.542 -3.592 -0.479 1.00 0.00 N ATOM 270 CA MET A 20 -6.609 -3.701 -1.484 1.00 0.00 C ATOM 271 C MET A 20 -7.742 -2.706 -1.201 1.00 0.00 C ATOM 272 O MET A 20 -8.265 -2.653 -0.087 1.00 0.00 O ATOM 273 CB MET A 20 -7.156 -5.136 -1.552 1.00 0.00 C ATOM 274 CG MET A 20 -8.039 -5.306 -2.792 1.00 0.00 C ATOM 275 SD MET A 20 -8.718 -6.962 -3.043 1.00 0.00 S ATOM 276 CE MET A 20 -9.651 -6.593 -4.552 1.00 0.00 C ATOM 0 H MET A 20 -5.871 -3.281 0.435 1.00 0.00 H new ATOM 0 HA MET A 20 -6.176 -3.453 -2.453 1.00 0.00 H new ATOM 0 HB2 MET A 20 -6.330 -5.847 -1.584 1.00 0.00 H new ATOM 0 HB3 MET A 20 -7.732 -5.357 -0.653 1.00 0.00 H new ATOM 0 HG2 MET A 20 -8.866 -4.599 -2.727 1.00 0.00 H new ATOM 0 HG3 MET A 20 -7.456 -5.034 -3.672 1.00 0.00 H new ATOM 0 HE1 MET A 20 -9.816 -7.514 -5.112 1.00 0.00 H new ATOM 0 HE2 MET A 20 -10.612 -6.152 -4.287 1.00 0.00 H new ATOM 0 HE3 MET A 20 -9.087 -5.891 -5.166 1.00 0.00 H new ATOM 286 N LYS A 21 -8.121 -1.923 -2.223 1.00 0.00 N ATOM 287 CA LYS A 21 -9.150 -0.860 -2.192 1.00 0.00 C ATOM 288 C LYS A 21 -9.047 0.135 -1.012 1.00 0.00 C ATOM 289 O LYS A 21 -10.044 0.731 -0.602 1.00 0.00 O ATOM 290 CB LYS A 21 -10.563 -1.431 -2.457 1.00 0.00 C ATOM 291 CG LYS A 21 -11.102 -2.394 -1.384 1.00 0.00 C ATOM 292 CD LYS A 21 -12.577 -2.734 -1.634 1.00 0.00 C ATOM 293 CE LYS A 21 -13.086 -3.692 -0.549 1.00 0.00 C ATOM 294 NZ LYS A 21 -14.523 -4.021 -0.737 1.00 0.00 N ATOM 0 H LYS A 21 -7.697 -2.016 -3.146 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.926 -0.205 -3.034 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.259 -0.598 -2.555 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.551 -1.952 -3.414 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.510 -3.309 -1.383 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.992 -1.942 -0.398 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.174 -1.822 -1.635 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.692 -3.191 -2.617 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.497 -4.609 -0.568 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.941 -3.240 0.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.832 -4.670 0.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.087 -3.149 -0.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.657 -4.475 -1.663 1.00 0.00 H new ATOM 308 N ASN A 22 -7.836 0.337 -0.479 1.00 0.00 N ATOM 309 CA ASN A 22 -7.559 1.206 0.677 1.00 0.00 C ATOM 310 C ASN A 22 -7.325 2.689 0.307 1.00 0.00 C ATOM 311 O ASN A 22 -7.295 3.544 1.195 1.00 0.00 O ATOM 312 CB ASN A 22 -6.369 0.625 1.471 1.00 0.00 C ATOM 313 CG ASN A 22 -6.632 -0.744 2.077 1.00 0.00 C ATOM 314 OD1 ASN A 22 -6.021 -1.737 1.709 1.00 0.00 O ATOM 315 ND2 ASN A 22 -7.517 -0.844 3.043 1.00 0.00 N ATOM 0 H ASN A 22 -6.997 -0.111 -0.848 1.00 0.00 H new ATOM 0 HA ASN A 22 -8.454 1.215 1.299 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.505 0.557 0.810 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.106 1.319 2.270 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.692 -1.748 3.483 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -8.029 -0.018 3.353 1.00 0.00 H new ATOM 322 N GLY A 23 -7.167 3.011 -0.985 1.00 0.00 N ATOM 323 CA GLY A 23 -7.091 4.387 -1.497 1.00 0.00 C ATOM 324 C GLY A 23 -5.951 5.209 -0.885 1.00 0.00 C ATOM 325 O GLY A 23 -4.781 4.826 -0.959 1.00 0.00 O ATOM 0 H GLY A 23 -7.087 2.307 -1.719 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.965 4.356 -2.579 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.037 4.891 -1.301 1.00 0.00 H new ATOM 329 N SER A 24 -6.296 6.337 -0.258 1.00 0.00 N ATOM 330 CA SER A 24 -5.353 7.286 0.357 1.00 0.00 C ATOM 331 C SER A 24 -4.418 6.661 1.403 1.00 0.00 C ATOM 332 O SER A 24 -3.306 7.152 1.599 1.00 0.00 O ATOM 333 CB SER A 24 -6.131 8.430 1.022 1.00 0.00 C ATOM 334 OG SER A 24 -7.041 9.022 0.106 1.00 0.00 O ATOM 0 H SER A 24 -7.269 6.627 -0.159 1.00 0.00 H new ATOM 0 HA SER A 24 -4.723 7.644 -0.458 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.675 8.051 1.887 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.435 9.184 1.388 1.00 0.00 H new ATOM 0 HG SER A 24 -7.527 9.747 0.551 1.00 0.00 H new ATOM 340 N ASP A 25 -4.818 5.558 2.047 1.00 0.00 N ATOM 341 CA ASP A 25 -3.983 4.852 3.027 1.00 0.00 C ATOM 342 C ASP A 25 -2.778 4.135 2.377 1.00 0.00 C ATOM 343 O ASP A 25 -1.697 4.088 2.965 1.00 0.00 O ATOM 344 CB ASP A 25 -4.859 3.887 3.832 1.00 0.00 C ATOM 345 CG ASP A 25 -4.130 3.315 5.059 1.00 0.00 C ATOM 346 OD1 ASP A 25 -3.549 4.110 5.835 1.00 0.00 O ATOM 347 OD2 ASP A 25 -4.185 2.082 5.275 1.00 0.00 O ATOM 0 H ASP A 25 -5.732 5.129 1.903 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.549 5.589 3.703 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -5.761 4.406 4.158 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -5.178 3.067 3.188 1.00 0.00 H new ATOM 352 N LEU A 26 -2.925 3.659 1.132 1.00 0.00 N ATOM 353 CA LEU A 26 -1.802 3.171 0.321 1.00 0.00 C ATOM 354 C LEU A 26 -0.965 4.347 -0.206 1.00 0.00 C ATOM 355 O LEU A 26 0.264 4.278 -0.208 1.00 0.00 O ATOM 356 CB LEU A 26 -2.329 2.281 -0.824 1.00 0.00 C ATOM 357 CG LEU A 26 -1.250 1.864 -1.848 1.00 0.00 C ATOM 358 CD1 LEU A 26 -0.106 1.070 -1.219 1.00 0.00 C ATOM 359 CD2 LEU A 26 -1.868 1.001 -2.947 1.00 0.00 C ATOM 0 H LEU A 26 -3.827 3.602 0.659 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.146 2.563 0.944 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.774 1.383 -0.396 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.124 2.813 -1.347 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.846 2.792 -2.253 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.620 0.806 -1.988 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.380 1.676 -0.454 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.501 0.161 -0.765 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.096 0.714 -3.662 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.304 0.105 -2.504 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.645 1.567 -3.460 1.00 0.00 H new ATOM 371 N GLN A 27 -1.605 5.449 -0.613 1.00 0.00 N ATOM 372 CA GLN A 27 -0.892 6.628 -1.123 1.00 0.00 C ATOM 373 C GLN A 27 0.073 7.199 -0.073 1.00 0.00 C ATOM 374 O GLN A 27 1.241 7.426 -0.389 1.00 0.00 O ATOM 375 CB GLN A 27 -1.876 7.699 -1.615 1.00 0.00 C ATOM 376 CG GLN A 27 -2.722 7.223 -2.809 1.00 0.00 C ATOM 377 CD GLN A 27 -3.731 8.262 -3.308 1.00 0.00 C ATOM 378 OE1 GLN A 27 -3.904 9.345 -2.765 1.00 0.00 O ATOM 379 NE2 GLN A 27 -4.452 7.964 -4.368 1.00 0.00 N ATOM 0 H GLN A 27 -2.620 5.550 -0.599 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.294 6.308 -1.976 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.537 7.983 -0.796 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.321 8.593 -1.901 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.056 6.954 -3.629 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.258 6.318 -2.524 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.324 7.067 -4.836 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.139 8.630 -4.721 1.00 0.00 H new ATOM 388 N ARG A 28 -0.352 7.330 1.196 1.00 0.00 N ATOM 389 CA ARG A 28 0.537 7.769 2.291 1.00 0.00 C ATOM 390 C ARG A 28 1.613 6.742 2.664 1.00 0.00 C ATOM 391 O ARG A 28 2.732 7.142 2.981 1.00 0.00 O ATOM 392 CB ARG A 28 -0.267 8.276 3.502 1.00 0.00 C ATOM 393 CG ARG A 28 -1.006 7.186 4.292 1.00 0.00 C ATOM 394 CD ARG A 28 -1.807 7.809 5.440 1.00 0.00 C ATOM 395 NE ARG A 28 -2.543 6.790 6.209 1.00 0.00 N ATOM 396 CZ ARG A 28 -3.139 6.945 7.377 1.00 0.00 C ATOM 397 NH1 ARG A 28 -3.138 8.074 8.029 1.00 0.00 N ATOM 398 NH2 ARG A 28 -3.759 5.933 7.898 1.00 0.00 N ATOM 0 H ARG A 28 -1.309 7.138 1.491 1.00 0.00 H new ATOM 0 HA ARG A 28 1.100 8.619 1.906 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.412 8.796 4.178 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.995 9.009 3.155 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.675 6.638 3.629 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.290 6.466 4.688 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.131 8.348 6.104 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.510 8.539 5.039 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.598 5.861 5.792 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.662 8.888 7.639 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.613 8.144 8.929 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.780 5.039 7.407 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.226 6.030 8.799 1.00 0.00 H new ATOM 412 N HIS A 29 1.333 5.440 2.549 1.00 0.00 N ATOM 413 CA HIS A 29 2.343 4.383 2.713 1.00 0.00 C ATOM 414 C HIS A 29 3.445 4.473 1.639 1.00 0.00 C ATOM 415 O HIS A 29 4.624 4.274 1.935 1.00 0.00 O ATOM 416 CB HIS A 29 1.646 3.010 2.697 1.00 0.00 C ATOM 417 CG HIS A 29 2.603 1.845 2.776 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.058 1.239 3.923 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.186 1.199 1.720 1.00 0.00 C ATOM 420 CE1 HIS A 29 3.897 0.251 3.577 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.044 0.200 2.231 1.00 0.00 N ATOM 0 H HIS A 29 0.400 5.086 2.339 1.00 0.00 H new ATOM 0 HA HIS A 29 2.841 4.518 3.673 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.950 2.955 3.534 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.055 2.923 1.785 1.00 0.00 H new ATOM 0 HD1 HIS A 29 2.801 1.497 4.876 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.019 1.416 0.675 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.387 -0.412 4.275 1.00 0.00 H new ATOM 429 N ILE A 30 3.089 4.823 0.400 1.00 0.00 N ATOM 430 CA ILE A 30 4.046 5.026 -0.697 1.00 0.00 C ATOM 431 C ILE A 30 4.824 6.334 -0.538 1.00 0.00 C ATOM 432 O ILE A 30 6.054 6.330 -0.587 1.00 0.00 O ATOM 433 CB ILE A 30 3.311 4.952 -2.049 1.00 0.00 C ATOM 434 CG1 ILE A 30 2.898 3.490 -2.319 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.199 5.503 -3.175 1.00 0.00 C ATOM 436 CD1 ILE A 30 1.964 3.370 -3.522 1.00 0.00 C ATOM 0 H ILE A 30 2.119 4.976 0.125 1.00 0.00 H new ATOM 0 HA ILE A 30 4.787 4.227 -0.664 1.00 0.00 H new ATOM 0 HB ILE A 30 2.413 5.569 -2.014 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.790 2.888 -2.491 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.405 3.084 -1.436 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.664 5.443 -4.123 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.450 6.543 -2.965 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.114 4.915 -3.237 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.700 2.324 -3.674 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.059 3.950 -3.340 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.466 3.751 -4.412 1.00 0.00 H new ATOM 448 N TRP A 31 4.125 7.445 -0.294 1.00 0.00 N ATOM 449 CA TRP A 31 4.748 8.747 -0.022 1.00 0.00 C ATOM 450 C TRP A 31 5.762 8.689 1.137 1.00 0.00 C ATOM 451 O TRP A 31 6.763 9.406 1.121 1.00 0.00 O ATOM 452 CB TRP A 31 3.648 9.778 0.258 1.00 0.00 C ATOM 453 CG TRP A 31 2.832 10.189 -0.931 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.294 10.267 -2.199 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.426 10.595 -0.996 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.274 10.635 -3.045 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.097 10.856 -2.363 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.395 10.778 -0.048 1.00 0.00 C ATOM 459 CZ2 TRP A 31 -0.185 11.254 -2.768 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.899 11.175 -0.442 1.00 0.00 C ATOM 461 CH2 TRP A 31 -1.191 11.411 -1.798 1.00 0.00 C ATOM 0 H TRP A 31 3.105 7.469 -0.279 1.00 0.00 H new ATOM 0 HA TRP A 31 5.317 9.043 -0.904 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.977 9.371 1.015 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.109 10.668 0.686 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.312 10.070 -2.502 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.376 10.733 -4.055 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.602 10.611 0.999 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.397 11.438 -3.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.672 11.299 0.302 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.185 11.712 -2.093 1.00 0.00 H new ATOM 472 N ALA A 32 5.559 7.785 2.099 1.00 0.00 N ATOM 473 CA ALA A 32 6.495 7.531 3.195 1.00 0.00 C ATOM 474 C ALA A 32 7.802 6.854 2.729 1.00 0.00 C ATOM 475 O ALA A 32 8.881 7.225 3.200 1.00 0.00 O ATOM 476 CB ALA A 32 5.780 6.686 4.254 1.00 0.00 C ATOM 0 H ALA A 32 4.725 7.199 2.138 1.00 0.00 H new ATOM 0 HA ALA A 32 6.800 8.489 3.617 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.462 6.485 5.081 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.910 7.227 4.625 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.459 5.743 3.811 1.00 0.00 H new ATOM 482 N HIS A 33 7.743 5.923 1.767 1.00 0.00 N ATOM 483 CA HIS A 33 8.936 5.353 1.123 1.00 0.00 C ATOM 484 C HIS A 33 9.680 6.388 0.258 1.00 0.00 C ATOM 485 O HIS A 33 10.911 6.378 0.195 1.00 0.00 O ATOM 486 CB HIS A 33 8.557 4.138 0.269 1.00 0.00 C ATOM 487 CG HIS A 33 8.044 2.952 1.045 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.754 2.202 1.954 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.846 2.322 0.855 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.007 1.144 2.304 1.00 0.00 C ATOM 491 NE2 HIS A 33 6.831 1.147 1.632 1.00 0.00 N ATOM 0 H HIS A 33 6.865 5.543 1.412 1.00 0.00 H new ATOM 0 HA HIS A 33 9.610 5.041 1.921 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.795 4.441 -0.450 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.431 3.828 -0.304 1.00 0.00 H new ATOM 0 HD1 HIS A 33 9.689 2.414 2.302 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.046 2.667 0.217 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.303 0.394 3.022 1.00 0.00 H new ATOM 499 N GLU A 34 8.952 7.331 -0.353 1.00 0.00 N ATOM 500 CA GLU A 34 9.519 8.509 -1.033 1.00 0.00 C ATOM 501 C GLU A 34 10.055 9.591 -0.062 1.00 0.00 C ATOM 502 O GLU A 34 10.586 10.613 -0.505 1.00 0.00 O ATOM 503 CB GLU A 34 8.492 9.102 -2.015 1.00 0.00 C ATOM 504 CG GLU A 34 8.150 8.142 -3.162 1.00 0.00 C ATOM 505 CD GLU A 34 7.310 8.859 -4.236 1.00 0.00 C ATOM 506 OE1 GLU A 34 6.062 8.921 -4.097 1.00 0.00 O ATOM 507 OE2 GLU A 34 7.889 9.385 -5.218 1.00 0.00 O ATOM 0 H GLU A 34 7.933 7.299 -0.391 1.00 0.00 H new ATOM 0 HA GLU A 34 10.389 8.159 -1.588 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.580 9.354 -1.473 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.885 10.031 -2.428 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.067 7.757 -3.607 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.600 7.285 -2.774 1.00 0.00 H new ATOM 514 N GLY A 35 9.953 9.380 1.257 1.00 0.00 N ATOM 515 CA GLY A 35 10.502 10.261 2.296 1.00 0.00 C ATOM 516 C GLY A 35 9.678 11.525 2.591 1.00 0.00 C ATOM 517 O GLY A 35 10.183 12.443 3.241 1.00 0.00 O ATOM 0 H GLY A 35 9.472 8.567 1.642 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.601 9.689 3.218 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.506 10.563 1.999 1.00 0.00 H new ATOM 521 N VAL A 36 8.430 11.596 2.119 1.00 0.00 N ATOM 522 CA VAL A 36 7.521 12.737 2.332 1.00 0.00 C ATOM 523 C VAL A 36 6.983 12.734 3.770 1.00 0.00 C ATOM 524 O VAL A 36 6.553 11.692 4.279 1.00 0.00 O ATOM 525 CB VAL A 36 6.363 12.729 1.311 1.00 0.00 C ATOM 526 CG1 VAL A 36 5.478 13.975 1.434 1.00 0.00 C ATOM 527 CG2 VAL A 36 6.876 12.667 -0.136 1.00 0.00 C ATOM 0 H VAL A 36 8.010 10.849 1.566 1.00 0.00 H new ATOM 0 HA VAL A 36 8.089 13.654 2.178 1.00 0.00 H new ATOM 0 HB VAL A 36 5.781 11.836 1.541 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.677 13.926 0.697 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.048 14.019 2.435 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.079 14.867 1.258 1.00 0.00 H new ATOM 0 HG21 VAL A 36 6.029 12.663 -0.822 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.503 13.536 -0.337 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.461 11.758 -0.276 1.00 0.00 H new ATOM 537 N LYS A 37 6.996 13.905 4.418 1.00 0.00 N ATOM 538 CA LYS A 37 6.529 14.144 5.799 1.00 0.00 C ATOM 539 C LYS A 37 5.957 15.557 6.001 1.00 0.00 C ATOM 540 O LYS A 37 5.075 15.715 6.874 1.00 0.00 O ATOM 541 CB LYS A 37 7.647 13.818 6.805 1.00 0.00 C ATOM 542 CG LYS A 37 8.914 14.676 6.654 1.00 0.00 C ATOM 543 CD LYS A 37 10.034 14.179 7.575 1.00 0.00 C ATOM 544 CE LYS A 37 9.726 14.424 9.060 1.00 0.00 C ATOM 545 NZ LYS A 37 10.841 13.974 9.932 1.00 0.00 N ATOM 546 OXT LYS A 37 6.376 16.493 5.282 1.00 0.00 O ATOM 0 H LYS A 37 7.348 14.755 3.978 1.00 0.00 H new ATOM 0 HA LYS A 37 5.696 13.466 5.985 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.257 13.944 7.815 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.920 12.768 6.697 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.253 14.650 5.618 1.00 0.00 H new ATOM 0 HG3 LYS A 37 8.682 15.715 6.887 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.189 13.113 7.410 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.965 14.681 7.313 1.00 0.00 H new ATOM 0 HE2 LYS A 37 9.542 15.486 9.223 1.00 0.00 H new ATOM 0 HE3 LYS A 37 8.813 13.896 9.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 10.598 14.155 10.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.000 12.956 9.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.706 14.496 9.686 1.00 0.00 H new TER 560 LYS A 37 HETATM 561 ZN ZN A 101 5.626 -0.293 1.280 1.00 0.00 ZN