USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 313 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 39:sc= 0.29 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HE2:sc= -7.34! C(o=-7.3!,f=-8.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.148 USER MOD Single : A 27 THR OG1 : rot -170:sc= -0.6 USER MOD Single : A 30 MET CE :methyl 139:sc= -0.225 (180deg=-1.41) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 52:sc= 0.73 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 -2.313 -6.957 -18.337 1.00 0.00 N ATOM 2 CA GLY A 1 -2.907 -8.185 -18.831 1.00 0.00 C ATOM 3 C GLY A 1 -2.935 -9.278 -17.781 1.00 0.00 C ATOM 4 O GLY A 1 -3.767 -9.257 -16.874 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.317 -6.241 -19.092 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.862 -6.608 -17.526 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.334 -7.140 -18.039 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.924 -7.983 -19.168 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.346 -8.533 -19.699 1.00 0.00 H new ATOM 8 N SER A 2 -2.023 -10.238 -17.905 1.00 0.00 N ATOM 9 CA SER A 2 -1.950 -11.348 -16.962 1.00 0.00 C ATOM 10 C SER A 2 -3.341 -11.739 -16.473 1.00 0.00 C ATOM 11 O SER A 2 -3.545 -11.996 -15.287 1.00 0.00 O ATOM 12 CB SER A 2 -1.064 -10.976 -15.772 1.00 0.00 C ATOM 13 OG SER A 2 -1.661 -9.955 -14.991 1.00 0.00 O ATOM 0 H SER A 2 -1.325 -10.269 -18.648 1.00 0.00 H new ATOM 0 HA SER A 2 -1.513 -12.203 -17.478 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.891 -11.857 -15.154 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.090 -10.642 -16.130 1.00 0.00 H new ATOM 0 HG SER A 2 -1.076 -9.736 -14.236 1.00 0.00 H new ATOM 19 N SER A 3 -4.296 -11.781 -17.397 1.00 0.00 N ATOM 20 CA SER A 3 -5.670 -12.136 -17.061 1.00 0.00 C ATOM 21 C SER A 3 -5.750 -13.571 -16.550 1.00 0.00 C ATOM 22 O SER A 3 -5.766 -14.520 -17.333 1.00 0.00 O ATOM 23 CB SER A 3 -6.576 -11.965 -18.281 1.00 0.00 C ATOM 24 OG SER A 3 -6.828 -10.595 -18.542 1.00 0.00 O ATOM 0 H SER A 3 -4.143 -11.574 -18.384 1.00 0.00 H new ATOM 0 HA SER A 3 -6.009 -11.468 -16.270 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.109 -12.424 -19.152 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.519 -12.486 -18.113 1.00 0.00 H new ATOM 0 HG SER A 3 -7.408 -10.513 -19.328 1.00 0.00 H new ATOM 30 N GLY A 4 -5.801 -13.722 -15.230 1.00 0.00 N ATOM 31 CA GLY A 4 -5.879 -15.043 -14.636 1.00 0.00 C ATOM 32 C GLY A 4 -6.872 -15.108 -13.493 1.00 0.00 C ATOM 33 O GLY A 4 -7.325 -14.076 -12.996 1.00 0.00 O ATOM 0 H GLY A 4 -5.790 -12.952 -14.561 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.163 -15.766 -15.401 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.893 -15.334 -14.273 1.00 0.00 H new ATOM 37 N SER A 5 -7.212 -16.322 -13.074 1.00 0.00 N ATOM 38 CA SER A 5 -8.163 -16.517 -11.986 1.00 0.00 C ATOM 39 C SER A 5 -7.506 -17.243 -10.815 1.00 0.00 C ATOM 40 O SER A 5 -7.016 -18.362 -10.960 1.00 0.00 O ATOM 41 CB SER A 5 -9.376 -17.310 -12.475 1.00 0.00 C ATOM 42 OG SER A 5 -8.983 -18.554 -13.029 1.00 0.00 O ATOM 0 H SER A 5 -6.843 -17.186 -13.471 1.00 0.00 H new ATOM 0 HA SER A 5 -8.493 -15.536 -11.645 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.063 -17.479 -11.645 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.916 -16.730 -13.223 1.00 0.00 H new ATOM 0 HG SER A 5 -8.251 -18.932 -12.498 1.00 0.00 H new ATOM 48 N SER A 6 -7.501 -16.595 -9.654 1.00 0.00 N ATOM 49 CA SER A 6 -6.901 -17.176 -8.458 1.00 0.00 C ATOM 50 C SER A 6 -7.893 -17.174 -7.298 1.00 0.00 C ATOM 51 O SER A 6 -8.790 -16.335 -7.234 1.00 0.00 O ATOM 52 CB SER A 6 -5.641 -16.402 -8.067 1.00 0.00 C ATOM 53 OG SER A 6 -4.963 -17.039 -6.997 1.00 0.00 O ATOM 0 H SER A 6 -7.905 -15.669 -9.516 1.00 0.00 H new ATOM 0 HA SER A 6 -6.630 -18.208 -8.681 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.977 -16.324 -8.928 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.909 -15.386 -7.778 1.00 0.00 H new ATOM 0 HG SER A 6 -4.160 -16.526 -6.767 1.00 0.00 H new ATOM 59 N GLY A 7 -7.724 -18.123 -6.382 1.00 0.00 N ATOM 60 CA GLY A 7 -8.610 -18.215 -5.237 1.00 0.00 C ATOM 61 C GLY A 7 -10.073 -18.169 -5.631 1.00 0.00 C ATOM 62 O GLY A 7 -10.449 -18.632 -6.708 1.00 0.00 O ATOM 0 H GLY A 7 -6.989 -18.830 -6.413 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.410 -19.143 -4.701 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.396 -17.397 -4.549 1.00 0.00 H new ATOM 66 N THR A 8 -10.903 -17.611 -4.755 1.00 0.00 N ATOM 67 CA THR A 8 -12.334 -17.510 -5.015 1.00 0.00 C ATOM 68 C THR A 8 -12.730 -16.077 -5.354 1.00 0.00 C ATOM 69 O THR A 8 -13.655 -15.846 -6.132 1.00 0.00 O ATOM 70 CB THR A 8 -13.160 -17.987 -3.806 1.00 0.00 C ATOM 71 OG1 THR A 8 -12.799 -17.239 -2.640 1.00 0.00 O ATOM 72 CG2 THR A 8 -12.939 -19.471 -3.552 1.00 0.00 C ATOM 0 H THR A 8 -10.609 -17.222 -3.859 1.00 0.00 H new ATOM 0 HA THR A 8 -12.547 -18.155 -5.867 1.00 0.00 H new ATOM 0 HB THR A 8 -14.215 -17.825 -4.028 1.00 0.00 H new ATOM 0 HG1 THR A 8 -13.330 -17.547 -1.876 1.00 0.00 H new ATOM 0 HG21 THR A 8 -13.532 -19.786 -2.693 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.243 -20.040 -4.431 1.00 0.00 H new ATOM 0 HG23 THR A 8 -11.883 -19.652 -3.349 1.00 0.00 H new ATOM 80 N GLY A 9 -12.025 -15.117 -4.763 1.00 0.00 N ATOM 81 CA GLY A 9 -12.318 -13.719 -5.016 1.00 0.00 C ATOM 82 C GLY A 9 -11.835 -12.814 -3.899 1.00 0.00 C ATOM 83 O GLY A 9 -12.614 -12.048 -3.333 1.00 0.00 O ATOM 0 H GLY A 9 -11.256 -15.283 -4.114 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.850 -13.417 -5.953 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -13.393 -13.593 -5.142 1.00 0.00 H new ATOM 87 N GLU A 10 -10.548 -12.904 -3.582 1.00 0.00 N ATOM 88 CA GLU A 10 -9.964 -12.089 -2.524 1.00 0.00 C ATOM 89 C GLU A 10 -9.676 -10.675 -3.022 1.00 0.00 C ATOM 90 O GLU A 10 -9.174 -10.487 -4.130 1.00 0.00 O ATOM 91 CB GLU A 10 -8.675 -12.731 -2.007 1.00 0.00 C ATOM 92 CG GLU A 10 -8.262 -12.243 -0.628 1.00 0.00 C ATOM 93 CD GLU A 10 -7.499 -13.292 0.158 1.00 0.00 C ATOM 94 OE1 GLU A 10 -7.994 -14.433 0.262 1.00 0.00 O ATOM 95 OE2 GLU A 10 -6.405 -12.970 0.667 1.00 0.00 O ATOM 0 H GLU A 10 -9.890 -13.533 -4.042 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.684 -12.029 -1.708 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.805 -13.813 -1.976 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.869 -12.526 -2.712 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.644 -11.352 -0.732 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.151 -11.951 -0.069 1.00 0.00 H new ATOM 102 N ARG A 11 -9.999 -9.686 -2.196 1.00 0.00 N ATOM 103 CA ARG A 11 -9.777 -8.290 -2.552 1.00 0.00 C ATOM 104 C ARG A 11 -8.692 -7.671 -1.676 1.00 0.00 C ATOM 105 O ARG A 11 -8.780 -6.504 -1.292 1.00 0.00 O ATOM 106 CB ARG A 11 -11.076 -7.493 -2.413 1.00 0.00 C ATOM 107 CG ARG A 11 -11.503 -7.272 -0.971 1.00 0.00 C ATOM 108 CD ARG A 11 -12.270 -5.969 -0.810 1.00 0.00 C ATOM 109 NE ARG A 11 -12.411 -5.586 0.592 1.00 0.00 N ATOM 110 CZ ARG A 11 -13.381 -4.800 1.045 1.00 0.00 C ATOM 111 NH1 ARG A 11 -14.292 -4.317 0.211 1.00 0.00 N ATOM 112 NH2 ARG A 11 -13.443 -4.497 2.335 1.00 0.00 N ATOM 0 H ARG A 11 -10.415 -9.825 -1.275 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.446 -8.254 -3.590 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.952 -6.525 -2.899 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.872 -8.016 -2.943 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -12.125 -8.105 -0.643 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.623 -7.259 -0.328 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.755 -5.176 -1.352 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -13.258 -6.072 -1.259 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.727 -5.942 1.260 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -14.249 -4.549 -0.781 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -15.036 -3.714 0.562 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.745 -4.868 2.980 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -14.188 -3.893 2.682 1.00 0.00 H new ATOM 126 N HIS A 12 -7.669 -8.460 -1.365 1.00 0.00 N ATOM 127 CA HIS A 12 -6.565 -7.989 -0.534 1.00 0.00 C ATOM 128 C HIS A 12 -5.386 -7.550 -1.396 1.00 0.00 C ATOM 129 O HIS A 12 -4.823 -8.346 -2.148 1.00 0.00 O ATOM 130 CB HIS A 12 -6.124 -9.087 0.434 1.00 0.00 C ATOM 131 CG HIS A 12 -4.668 -9.030 0.780 1.00 0.00 C ATOM 132 ND1 HIS A 12 -3.925 -10.148 1.097 1.00 0.00 N ATOM 133 CD2 HIS A 12 -3.816 -7.981 0.856 1.00 0.00 C ATOM 134 CE1 HIS A 12 -2.680 -9.789 1.354 1.00 0.00 C ATOM 135 NE2 HIS A 12 -2.588 -8.479 1.215 1.00 0.00 N ATOM 0 H HIS A 12 -7.581 -9.428 -1.675 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.914 -7.129 0.038 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -6.710 -9.010 1.350 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.347 -10.059 -0.006 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -4.281 -11.103 1.128 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.057 -6.945 0.669 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -1.875 -10.453 1.631 1.00 0.00 H new ATOM 143 N TYR A 13 -5.017 -6.279 -1.281 1.00 0.00 N ATOM 144 CA TYR A 13 -3.906 -5.733 -2.052 1.00 0.00 C ATOM 145 C TYR A 13 -2.724 -5.404 -1.146 1.00 0.00 C ATOM 146 O TYR A 13 -2.737 -4.404 -0.430 1.00 0.00 O ATOM 147 CB TYR A 13 -4.350 -4.478 -2.806 1.00 0.00 C ATOM 148 CG TYR A 13 -5.602 -4.677 -3.630 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.840 -4.838 -3.021 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.546 -4.704 -5.018 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.986 -5.021 -3.770 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.688 -4.885 -5.776 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.905 -5.044 -5.147 1.00 0.00 C ATOM 154 OH TYR A 13 -9.045 -5.224 -5.896 1.00 0.00 O ATOM 0 H TYR A 13 -5.471 -5.608 -0.662 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.590 -6.488 -2.771 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.521 -3.675 -2.089 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.542 -4.153 -3.461 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.908 -4.820 -1.943 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.594 -4.582 -5.513 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.940 -5.145 -3.280 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.627 -4.902 -6.854 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.815 -5.214 -6.849 1.00 0.00 H new ATOM 164 N GLU A 14 -1.702 -6.254 -1.185 1.00 0.00 N ATOM 165 CA GLU A 14 -0.511 -6.054 -0.368 1.00 0.00 C ATOM 166 C GLU A 14 0.447 -5.071 -1.034 1.00 0.00 C ATOM 167 O GLU A 14 0.425 -4.894 -2.252 1.00 0.00 O ATOM 168 CB GLU A 14 0.197 -7.389 -0.125 1.00 0.00 C ATOM 169 CG GLU A 14 0.944 -7.449 1.197 1.00 0.00 C ATOM 170 CD GLU A 14 1.299 -8.867 1.602 1.00 0.00 C ATOM 171 OE1 GLU A 14 0.437 -9.547 2.197 1.00 0.00 O ATOM 172 OE2 GLU A 14 2.438 -9.296 1.324 1.00 0.00 O ATOM 0 H GLU A 14 -1.675 -7.087 -1.773 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.824 -5.637 0.589 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.540 -8.192 -0.153 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.899 -7.572 -0.938 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.856 -6.857 1.122 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.333 -6.995 1.977 1.00 0.00 H new ATOM 179 N CYS A 15 1.287 -4.434 -0.225 1.00 0.00 N ATOM 180 CA CYS A 15 2.253 -3.467 -0.734 1.00 0.00 C ATOM 181 C CYS A 15 3.564 -4.154 -1.108 1.00 0.00 C ATOM 182 O CYS A 15 4.263 -4.690 -0.248 1.00 0.00 O ATOM 183 CB CYS A 15 2.514 -2.379 0.309 1.00 0.00 C ATOM 184 SG CYS A 15 3.620 -1.050 -0.264 1.00 0.00 S ATOM 0 H CYS A 15 1.318 -4.570 0.785 1.00 0.00 H new ATOM 0 HA CYS A 15 1.834 -3.009 -1.630 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.562 -1.941 0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.946 -2.839 1.198 1.00 0.00 H new ATOM 189 N SER A 16 3.890 -4.132 -2.396 1.00 0.00 N ATOM 190 CA SER A 16 5.114 -4.755 -2.885 1.00 0.00 C ATOM 191 C SER A 16 6.345 -4.038 -2.338 1.00 0.00 C ATOM 192 O SER A 16 7.468 -4.521 -2.472 1.00 0.00 O ATOM 193 CB SER A 16 5.142 -4.743 -4.415 1.00 0.00 C ATOM 194 OG SER A 16 4.501 -5.890 -4.945 1.00 0.00 O ATOM 0 H SER A 16 3.324 -3.690 -3.120 1.00 0.00 H new ATOM 0 HA SER A 16 5.131 -5.787 -2.536 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.649 -3.844 -4.784 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.174 -4.706 -4.763 1.00 0.00 H new ATOM 0 HG SER A 16 4.531 -5.858 -5.924 1.00 0.00 H new ATOM 200 N GLU A 17 6.122 -2.882 -1.720 1.00 0.00 N ATOM 201 CA GLU A 17 7.213 -2.098 -1.153 1.00 0.00 C ATOM 202 C GLU A 17 7.579 -2.603 0.240 1.00 0.00 C ATOM 203 O GLU A 17 8.743 -2.892 0.522 1.00 0.00 O ATOM 204 CB GLU A 17 6.826 -0.619 -1.085 1.00 0.00 C ATOM 205 CG GLU A 17 8.017 0.324 -1.110 1.00 0.00 C ATOM 206 CD GLU A 17 8.826 0.208 -2.387 1.00 0.00 C ATOM 207 OE1 GLU A 17 9.597 -0.766 -2.515 1.00 0.00 O ATOM 208 OE2 GLU A 17 8.688 1.092 -3.259 1.00 0.00 O ATOM 0 H GLU A 17 5.197 -2.468 -1.599 1.00 0.00 H new ATOM 0 HA GLU A 17 8.082 -2.210 -1.802 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.170 -0.385 -1.924 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.254 -0.444 -0.174 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.666 1.350 -0.999 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.661 0.113 -0.256 1.00 0.00 H new ATOM 215 N CYS A 18 6.578 -2.706 1.108 1.00 0.00 N ATOM 216 CA CYS A 18 6.793 -3.175 2.471 1.00 0.00 C ATOM 217 C CYS A 18 6.144 -4.539 2.686 1.00 0.00 C ATOM 218 O CYS A 18 6.764 -5.456 3.223 1.00 0.00 O ATOM 219 CB CYS A 18 6.230 -2.166 3.474 1.00 0.00 C ATOM 220 SG CYS A 18 4.456 -1.814 3.258 1.00 0.00 S ATOM 0 H CYS A 18 5.610 -2.471 0.891 1.00 0.00 H new ATOM 0 HA CYS A 18 7.867 -3.275 2.629 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.394 -2.543 4.483 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.788 -1.234 3.387 1.00 0.00 H new ATOM 225 N GLY A 19 4.890 -4.665 2.262 1.00 0.00 N ATOM 226 CA GLY A 19 4.177 -5.920 2.416 1.00 0.00 C ATOM 227 C GLY A 19 2.942 -5.782 3.284 1.00 0.00 C ATOM 228 O GLY A 19 2.517 -6.741 3.930 1.00 0.00 O ATOM 0 H GLY A 19 4.355 -3.920 1.815 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.887 -6.293 1.434 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.844 -6.662 2.854 1.00 0.00 H new ATOM 232 N LYS A 20 2.364 -4.586 3.302 1.00 0.00 N ATOM 233 CA LYS A 20 1.170 -4.325 4.098 1.00 0.00 C ATOM 234 C LYS A 20 -0.092 -4.665 3.312 1.00 0.00 C ATOM 235 O LYS A 20 -0.259 -4.236 2.171 1.00 0.00 O ATOM 236 CB LYS A 20 1.133 -2.858 4.532 1.00 0.00 C ATOM 237 CG LYS A 20 0.150 -2.581 5.656 1.00 0.00 C ATOM 238 CD LYS A 20 0.503 -1.307 6.405 1.00 0.00 C ATOM 239 CE LYS A 20 -0.582 -0.927 7.401 1.00 0.00 C ATOM 240 NZ LYS A 20 -0.483 0.501 7.811 1.00 0.00 N ATOM 0 H LYS A 20 2.703 -3.782 2.774 1.00 0.00 H new ATOM 0 HA LYS A 20 1.208 -4.959 4.984 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.131 -2.557 4.851 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.873 -2.240 3.673 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.857 -2.497 5.247 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.143 -3.422 6.350 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.449 -1.442 6.930 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.647 -0.494 5.694 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.561 -1.111 6.959 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.505 -1.564 8.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.240 0.720 8.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.442 0.671 8.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.582 1.110 6.974 1.00 0.00 H new ATOM 254 N ALA A 21 -0.979 -5.437 3.932 1.00 0.00 N ATOM 255 CA ALA A 21 -2.228 -5.831 3.291 1.00 0.00 C ATOM 256 C ALA A 21 -3.335 -4.823 3.580 1.00 0.00 C ATOM 257 O ALA A 21 -3.463 -4.330 4.701 1.00 0.00 O ATOM 258 CB ALA A 21 -2.643 -7.220 3.754 1.00 0.00 C ATOM 0 H ALA A 21 -0.856 -5.802 4.877 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.064 -5.852 2.214 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.577 -7.502 3.268 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.866 -7.938 3.491 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.783 -7.216 4.835 1.00 0.00 H new ATOM 264 N PHE A 22 -4.133 -4.520 2.561 1.00 0.00 N ATOM 265 CA PHE A 22 -5.228 -3.568 2.705 1.00 0.00 C ATOM 266 C PHE A 22 -6.540 -4.170 2.208 1.00 0.00 C ATOM 267 O PHE A 22 -6.543 -5.160 1.477 1.00 0.00 O ATOM 268 CB PHE A 22 -4.920 -2.282 1.935 1.00 0.00 C ATOM 269 CG PHE A 22 -3.674 -1.587 2.405 1.00 0.00 C ATOM 270 CD1 PHE A 22 -2.443 -1.888 1.844 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.734 -0.631 3.406 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.296 -1.250 2.275 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.590 0.011 3.841 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.369 -0.298 3.274 1.00 0.00 C ATOM 0 H PHE A 22 -4.042 -4.920 1.627 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.334 -3.332 3.764 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.818 -2.518 0.876 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.765 -1.600 2.030 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.380 -2.629 1.061 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.686 -0.384 3.852 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.342 -1.495 1.831 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.651 0.753 4.623 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.474 0.203 3.611 1.00 0.00 H new ATOM 284 N ALA A 23 -7.652 -3.563 2.611 1.00 0.00 N ATOM 285 CA ALA A 23 -8.969 -4.037 2.206 1.00 0.00 C ATOM 286 C ALA A 23 -9.411 -3.384 0.901 1.00 0.00 C ATOM 287 O ALA A 23 -9.991 -4.038 0.034 1.00 0.00 O ATOM 288 CB ALA A 23 -9.988 -3.767 3.304 1.00 0.00 C ATOM 0 H ALA A 23 -7.666 -2.743 3.217 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.905 -5.112 2.040 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.967 -4.126 2.988 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.688 -4.286 4.214 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.040 -2.695 3.497 1.00 0.00 H new ATOM 294 N ARG A 24 -9.133 -2.091 0.768 1.00 0.00 N ATOM 295 CA ARG A 24 -9.503 -1.349 -0.431 1.00 0.00 C ATOM 296 C ARG A 24 -8.279 -1.072 -1.299 1.00 0.00 C ATOM 297 O ARG A 24 -7.223 -0.687 -0.797 1.00 0.00 O ATOM 298 CB ARG A 24 -10.182 -0.032 -0.052 1.00 0.00 C ATOM 299 CG ARG A 24 -11.297 -0.192 0.968 1.00 0.00 C ATOM 300 CD ARG A 24 -10.777 -0.045 2.390 1.00 0.00 C ATOM 301 NE ARG A 24 -11.549 -0.840 3.340 1.00 0.00 N ATOM 302 CZ ARG A 24 -11.626 -0.564 4.637 1.00 0.00 C ATOM 303 NH1 ARG A 24 -10.982 0.482 5.135 1.00 0.00 N ATOM 304 NH2 ARG A 24 -12.350 -1.335 5.439 1.00 0.00 N ATOM 0 H ARG A 24 -8.653 -1.536 1.476 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.202 -1.958 -1.004 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.432 0.652 0.346 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.588 0.430 -0.952 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.070 0.554 0.783 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.763 -1.170 0.849 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.731 -0.351 2.427 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.813 1.004 2.682 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.057 -1.652 2.989 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.425 1.078 4.522 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.043 0.691 6.131 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.848 -2.140 5.059 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.408 -1.122 6.435 1.00 0.00 H new ATOM 318 N LYS A 25 -8.428 -1.271 -2.604 1.00 0.00 N ATOM 319 CA LYS A 25 -7.336 -1.043 -3.543 1.00 0.00 C ATOM 320 C LYS A 25 -6.808 0.384 -3.426 1.00 0.00 C ATOM 321 O LYS A 25 -5.603 0.602 -3.305 1.00 0.00 O ATOM 322 CB LYS A 25 -7.803 -1.310 -4.975 1.00 0.00 C ATOM 323 CG LYS A 25 -6.816 -0.848 -6.033 1.00 0.00 C ATOM 324 CD LYS A 25 -5.558 -1.700 -6.032 1.00 0.00 C ATOM 325 CE LYS A 25 -4.530 -1.178 -7.024 1.00 0.00 C ATOM 326 NZ LYS A 25 -3.173 -1.732 -6.760 1.00 0.00 N ATOM 0 H LYS A 25 -9.295 -1.590 -3.036 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.528 -1.732 -3.297 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.980 -2.379 -5.097 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.757 -0.808 -5.137 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.286 -0.893 -7.015 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.551 0.194 -5.854 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.126 -1.712 -5.031 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.815 -2.730 -6.280 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.838 -1.438 -8.037 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.495 -0.090 -6.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.501 -1.352 -7.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.868 -1.462 -5.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.201 -2.769 -6.835 1.00 0.00 H new ATOM 340 N SER A 26 -7.719 1.352 -3.464 1.00 0.00 N ATOM 341 CA SER A 26 -7.344 2.757 -3.365 1.00 0.00 C ATOM 342 C SER A 26 -6.544 3.018 -2.092 1.00 0.00 C ATOM 343 O SER A 26 -5.506 3.680 -2.121 1.00 0.00 O ATOM 344 CB SER A 26 -8.592 3.642 -3.387 1.00 0.00 C ATOM 345 OG SER A 26 -9.357 3.474 -2.206 1.00 0.00 O ATOM 0 H SER A 26 -8.721 1.188 -3.563 1.00 0.00 H new ATOM 0 HA SER A 26 -6.718 3.002 -4.223 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.299 4.687 -3.489 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.201 3.396 -4.257 1.00 0.00 H new ATOM 0 HG SER A 26 -10.148 4.051 -2.244 1.00 0.00 H new ATOM 351 N THR A 27 -7.036 2.493 -0.974 1.00 0.00 N ATOM 352 CA THR A 27 -6.369 2.669 0.311 1.00 0.00 C ATOM 353 C THR A 27 -4.877 2.380 0.200 1.00 0.00 C ATOM 354 O THR A 27 -4.045 3.188 0.615 1.00 0.00 O ATOM 355 CB THR A 27 -6.979 1.755 1.390 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.317 2.171 1.686 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.141 1.782 2.659 1.00 0.00 C ATOM 0 H THR A 27 -7.894 1.943 -0.932 1.00 0.00 H new ATOM 0 HA THR A 27 -6.514 3.709 0.603 1.00 0.00 H new ATOM 0 HB THR A 27 -6.993 0.735 1.005 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.641 1.692 2.477 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.592 1.129 3.406 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.132 1.436 2.436 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.098 2.800 3.045 1.00 0.00 H new ATOM 365 N LEU A 28 -4.543 1.224 -0.363 1.00 0.00 N ATOM 366 CA LEU A 28 -3.149 0.828 -0.530 1.00 0.00 C ATOM 367 C LEU A 28 -2.336 1.952 -1.163 1.00 0.00 C ATOM 368 O LEU A 28 -1.282 2.333 -0.653 1.00 0.00 O ATOM 369 CB LEU A 28 -3.056 -0.432 -1.391 1.00 0.00 C ATOM 370 CG LEU A 28 -1.680 -0.739 -1.985 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.649 -0.914 -0.881 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.743 -1.982 -2.861 1.00 0.00 C ATOM 0 H LEU A 28 -5.219 0.544 -0.712 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.736 0.617 0.456 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.367 -1.284 -0.787 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.771 -0.343 -2.209 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.377 0.104 -2.606 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.323 -1.132 -1.323 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.584 0.003 -0.295 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.946 -1.739 -0.233 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.756 -2.186 -3.275 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.068 -2.833 -2.262 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.451 -1.819 -3.674 1.00 0.00 H new ATOM 384 N ILE A 29 -2.833 2.481 -2.276 1.00 0.00 N ATOM 385 CA ILE A 29 -2.155 3.564 -2.976 1.00 0.00 C ATOM 386 C ILE A 29 -1.797 4.698 -2.021 1.00 0.00 C ATOM 387 O ILE A 29 -0.640 5.109 -1.937 1.00 0.00 O ATOM 388 CB ILE A 29 -3.021 4.125 -4.120 1.00 0.00 C ATOM 389 CG1 ILE A 29 -3.037 3.153 -5.301 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.505 5.488 -4.555 1.00 0.00 C ATOM 391 CD1 ILE A 29 -4.051 2.040 -5.154 1.00 0.00 C ATOM 0 H ILE A 29 -3.703 2.177 -2.712 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.241 3.144 -3.396 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.042 4.244 -3.758 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.249 3.708 -6.215 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.045 2.717 -5.416 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.127 5.871 -5.364 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.542 6.177 -3.711 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.476 5.394 -4.902 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.006 1.390 -6.028 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.828 1.460 -4.258 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.050 2.467 -5.070 1.00 0.00 H new ATOM 403 N MET A 30 -2.797 5.196 -1.302 1.00 0.00 N ATOM 404 CA MET A 30 -2.587 6.281 -0.350 1.00 0.00 C ATOM 405 C MET A 30 -1.417 5.970 0.578 1.00 0.00 C ATOM 406 O MET A 30 -0.637 6.856 0.929 1.00 0.00 O ATOM 407 CB MET A 30 -3.855 6.520 0.471 1.00 0.00 C ATOM 408 CG MET A 30 -5.125 6.543 -0.365 1.00 0.00 C ATOM 409 SD MET A 30 -4.986 7.613 -1.810 1.00 0.00 S ATOM 410 CE MET A 30 -5.891 6.658 -3.026 1.00 0.00 C ATOM 0 H MET A 30 -3.760 4.866 -1.360 1.00 0.00 H new ATOM 0 HA MET A 30 -2.352 7.185 -0.912 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.941 5.739 1.227 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.762 7.468 1.001 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.360 5.529 -0.690 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.957 6.881 0.254 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.508 7.326 -3.627 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.188 6.133 -3.673 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.528 5.933 -2.519 1.00 0.00 H new ATOM 420 N HIS A 31 -1.301 4.706 0.974 1.00 0.00 N ATOM 421 CA HIS A 31 -0.225 4.278 1.862 1.00 0.00 C ATOM 422 C HIS A 31 1.119 4.313 1.142 1.00 0.00 C ATOM 423 O HIS A 31 2.065 4.948 1.607 1.00 0.00 O ATOM 424 CB HIS A 31 -0.500 2.869 2.388 1.00 0.00 C ATOM 425 CG HIS A 31 0.743 2.102 2.720 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.291 2.069 3.985 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.543 1.334 1.945 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.377 1.316 3.973 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.551 0.857 2.746 1.00 0.00 N ATOM 0 H HIS A 31 -1.938 3.961 0.694 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.184 4.970 2.704 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.124 2.938 3.279 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.070 2.316 1.642 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.917 2.551 4.802 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.413 1.133 0.892 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.014 1.111 4.821 1.00 0.00 H new ATOM 437 N GLN A 32 1.196 3.625 0.008 1.00 0.00 N ATOM 438 CA GLN A 32 2.426 3.577 -0.774 1.00 0.00 C ATOM 439 C GLN A 32 3.128 4.931 -0.769 1.00 0.00 C ATOM 440 O GLN A 32 4.356 5.004 -0.813 1.00 0.00 O ATOM 441 CB GLN A 32 2.124 3.151 -2.212 1.00 0.00 C ATOM 442 CG GLN A 32 1.739 1.686 -2.345 1.00 0.00 C ATOM 443 CD GLN A 32 1.603 1.247 -3.789 1.00 0.00 C ATOM 444 OE1 GLN A 32 1.012 1.948 -4.610 1.00 0.00 O ATOM 445 NE2 GLN A 32 2.152 0.080 -4.108 1.00 0.00 N ATOM 0 H GLN A 32 0.422 3.093 -0.390 1.00 0.00 H new ATOM 0 HA GLN A 32 3.089 2.843 -0.316 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.314 3.768 -2.602 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.000 3.346 -2.831 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.491 1.070 -1.851 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.796 1.514 -1.827 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.633 -0.469 -3.396 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.093 -0.267 -5.065 1.00 0.00 H new ATOM 454 N ARG A 33 2.340 6.000 -0.716 1.00 0.00 N ATOM 455 CA ARG A 33 2.886 7.352 -0.707 1.00 0.00 C ATOM 456 C ARG A 33 4.015 7.475 0.313 1.00 0.00 C ATOM 457 O ARG A 33 5.076 8.026 0.015 1.00 0.00 O ATOM 458 CB ARG A 33 1.786 8.367 -0.391 1.00 0.00 C ATOM 459 CG ARG A 33 0.763 8.522 -1.505 1.00 0.00 C ATOM 460 CD ARG A 33 -0.495 9.220 -1.012 1.00 0.00 C ATOM 461 NE ARG A 33 -0.364 10.674 -1.049 1.00 0.00 N ATOM 462 CZ ARG A 33 -0.448 11.391 -2.164 1.00 0.00 C ATOM 463 NH1 ARG A 33 -0.661 10.792 -3.327 1.00 0.00 N ATOM 464 NH2 ARG A 33 -0.319 12.711 -2.117 1.00 0.00 N ATOM 0 H ARG A 33 1.322 5.956 -0.679 1.00 0.00 H new ATOM 0 HA ARG A 33 3.290 7.561 -1.698 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.274 8.063 0.522 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.244 9.336 -0.192 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.200 9.092 -2.325 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.504 7.540 -1.902 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.342 8.917 -1.627 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.711 8.901 0.008 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.199 11.166 -0.171 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.761 9.778 -3.368 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.725 11.345 -4.181 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.155 13.176 -1.224 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.384 13.261 -2.974 1.00 0.00 H new ATOM 478 N ILE A 34 3.779 6.960 1.514 1.00 0.00 N ATOM 479 CA ILE A 34 4.775 7.012 2.577 1.00 0.00 C ATOM 480 C ILE A 34 6.158 6.637 2.053 1.00 0.00 C ATOM 481 O ILE A 34 7.168 7.200 2.476 1.00 0.00 O ATOM 482 CB ILE A 34 4.408 6.072 3.740 1.00 0.00 C ATOM 483 CG1 ILE A 34 4.676 4.616 3.353 1.00 0.00 C ATOM 484 CG2 ILE A 34 2.950 6.261 4.133 1.00 0.00 C ATOM 485 CD1 ILE A 34 4.449 3.638 4.484 1.00 0.00 C ATOM 0 H ILE A 34 2.906 6.502 1.776 1.00 0.00 H new ATOM 0 HA ILE A 34 4.793 8.039 2.942 1.00 0.00 H new ATOM 0 HB ILE A 34 5.032 6.320 4.599 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.032 4.347 2.516 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.705 4.525 3.006 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.705 5.590 4.956 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.788 7.293 4.445 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.311 6.036 3.279 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.658 2.626 4.137 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.112 3.881 5.314 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.413 3.701 4.817 1.00 0.00 H new ATOM 497 N HIS A 35 6.195 5.684 1.127 1.00 0.00 N ATOM 498 CA HIS A 35 7.454 5.236 0.542 1.00 0.00 C ATOM 499 C HIS A 35 8.006 6.279 -0.425 1.00 0.00 C ATOM 500 O HIS A 35 9.105 6.800 -0.232 1.00 0.00 O ATOM 501 CB HIS A 35 7.258 3.904 -0.183 1.00 0.00 C ATOM 502 CG HIS A 35 6.841 2.785 0.721 1.00 0.00 C ATOM 503 ND1 HIS A 35 7.610 2.344 1.776 1.00 0.00 N ATOM 504 CD2 HIS A 35 5.725 2.019 0.724 1.00 0.00 C ATOM 505 CE1 HIS A 35 6.987 1.353 2.388 1.00 0.00 C ATOM 506 NE2 HIS A 35 5.840 1.136 1.769 1.00 0.00 N ATOM 0 H HIS A 35 5.369 5.208 0.766 1.00 0.00 H new ATOM 0 HA HIS A 35 8.173 5.099 1.350 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.505 4.031 -0.961 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.188 3.630 -0.681 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.518 2.724 2.043 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.898 2.089 0.033 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.353 0.812 3.248 1.00 0.00 H new ATOM 514 N THR A 36 7.237 6.579 -1.467 1.00 0.00 N ATOM 515 CA THR A 36 7.649 7.558 -2.465 1.00 0.00 C ATOM 516 C THR A 36 7.535 8.978 -1.922 1.00 0.00 C ATOM 517 O THR A 36 6.444 9.439 -1.588 1.00 0.00 O ATOM 518 CB THR A 36 6.805 7.441 -3.748 1.00 0.00 C ATOM 519 OG1 THR A 36 7.241 8.408 -4.710 1.00 0.00 O ATOM 520 CG2 THR A 36 5.329 7.648 -3.446 1.00 0.00 C ATOM 0 H THR A 36 6.325 6.158 -1.642 1.00 0.00 H new ATOM 0 HA THR A 36 8.691 7.347 -2.704 1.00 0.00 H new ATOM 0 HB THR A 36 6.938 6.438 -4.155 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.701 8.327 -5.524 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.753 7.561 -4.367 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.994 6.892 -2.736 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.181 8.639 -3.018 1.00 0.00 H new ATOM 528 N GLY A 37 8.669 9.667 -1.838 1.00 0.00 N ATOM 529 CA GLY A 37 8.673 11.029 -1.336 1.00 0.00 C ATOM 530 C GLY A 37 9.588 11.937 -2.132 1.00 0.00 C ATOM 531 O GLY A 37 10.594 12.422 -1.615 1.00 0.00 O ATOM 0 H GLY A 37 9.584 9.307 -2.108 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.658 11.426 -1.364 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.986 11.027 -0.292 1.00 0.00 H new ATOM 535 N GLU A 38 9.240 12.167 -3.394 1.00 0.00 N ATOM 536 CA GLU A 38 10.040 13.022 -4.263 1.00 0.00 C ATOM 537 C GLU A 38 9.579 14.474 -4.172 1.00 0.00 C ATOM 538 O GLU A 38 8.387 14.766 -4.266 1.00 0.00 O ATOM 539 CB GLU A 38 9.954 12.538 -5.712 1.00 0.00 C ATOM 540 CG GLU A 38 11.102 13.018 -6.584 1.00 0.00 C ATOM 541 CD GLU A 38 12.359 12.190 -6.401 1.00 0.00 C ATOM 542 OE1 GLU A 38 12.236 10.965 -6.192 1.00 0.00 O ATOM 543 OE2 GLU A 38 13.464 12.766 -6.467 1.00 0.00 O ATOM 0 H GLU A 38 8.410 11.773 -3.837 1.00 0.00 H new ATOM 0 HA GLU A 38 11.076 12.966 -3.930 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.933 11.448 -5.721 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.013 12.879 -6.145 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.798 12.984 -7.630 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.320 14.060 -6.350 1.00 0.00 H new ATOM 550 N LYS A 39 10.533 15.381 -3.989 1.00 0.00 N ATOM 551 CA LYS A 39 10.228 16.803 -3.885 1.00 0.00 C ATOM 552 C LYS A 39 11.224 17.633 -4.688 1.00 0.00 C ATOM 553 O LYS A 39 12.412 17.318 -4.765 1.00 0.00 O ATOM 554 CB LYS A 39 10.244 17.244 -2.420 1.00 0.00 C ATOM 555 CG LYS A 39 8.989 16.861 -1.656 1.00 0.00 C ATOM 556 CD LYS A 39 7.913 17.927 -1.780 1.00 0.00 C ATOM 557 CE LYS A 39 8.178 19.098 -0.847 1.00 0.00 C ATOM 558 NZ LYS A 39 7.542 18.902 0.485 1.00 0.00 N ATOM 0 H LYS A 39 11.525 15.156 -3.910 1.00 0.00 H new ATOM 0 HA LYS A 39 9.232 16.966 -4.296 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.109 16.802 -1.926 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.370 18.326 -2.376 1.00 0.00 H new ATOM 0 HG2 LYS A 39 8.608 15.912 -2.033 1.00 0.00 H new ATOM 0 HG3 LYS A 39 9.234 16.711 -0.605 1.00 0.00 H new ATOM 0 HD2 LYS A 39 7.869 18.283 -2.809 1.00 0.00 H new ATOM 0 HD3 LYS A 39 6.940 17.492 -1.552 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.253 19.225 -0.721 1.00 0.00 H new ATOM 0 HE3 LYS A 39 7.799 20.015 -1.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 7.746 19.722 1.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 6.513 18.806 0.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 7.922 18.041 0.928 1.00 0.00 H new ATOM 572 N PRO A 40 10.732 18.720 -5.301 1.00 0.00 N ATOM 573 CA PRO A 40 11.564 19.619 -6.107 1.00 0.00 C ATOM 574 C PRO A 40 12.544 20.421 -5.257 1.00 0.00 C ATOM 575 O PRO A 40 12.464 20.414 -4.029 1.00 0.00 O ATOM 576 CB PRO A 40 10.543 20.549 -6.767 1.00 0.00 C ATOM 577 CG PRO A 40 9.369 20.536 -5.850 1.00 0.00 C ATOM 578 CD PRO A 40 9.327 19.156 -5.253 1.00 0.00 C ATOM 0 HA PRO A 40 12.185 19.073 -6.817 1.00 0.00 H new ATOM 0 HB2 PRO A 40 10.943 21.556 -6.884 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.272 20.196 -7.762 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.471 21.294 -5.074 1.00 0.00 H new ATOM 0 HG3 PRO A 40 8.449 20.756 -6.391 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.946 19.171 -4.232 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.680 18.491 -5.825 1.00 0.00 H new ATOM 586 N SER A 41 13.467 21.111 -5.919 1.00 0.00 N ATOM 587 CA SER A 41 14.465 21.915 -5.223 1.00 0.00 C ATOM 588 C SER A 41 13.978 23.350 -5.045 1.00 0.00 C ATOM 589 O SER A 41 14.251 24.217 -5.874 1.00 0.00 O ATOM 590 CB SER A 41 15.786 21.905 -5.993 1.00 0.00 C ATOM 591 OG SER A 41 15.615 22.406 -7.308 1.00 0.00 O ATOM 0 H SER A 41 13.545 21.130 -6.936 1.00 0.00 H new ATOM 0 HA SER A 41 14.624 21.478 -4.237 1.00 0.00 H new ATOM 0 HB2 SER A 41 16.523 22.509 -5.464 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.178 20.889 -6.036 1.00 0.00 H new ATOM 0 HG SER A 41 15.170 23.278 -7.270 1.00 0.00 H new ATOM 597 N GLY A 42 13.253 23.592 -3.957 1.00 0.00 N ATOM 598 CA GLY A 42 12.739 24.922 -3.689 1.00 0.00 C ATOM 599 C GLY A 42 11.265 24.914 -3.337 1.00 0.00 C ATOM 600 O GLY A 42 10.881 25.041 -2.174 1.00 0.00 O ATOM 0 H GLY A 42 13.013 22.891 -3.257 1.00 0.00 H new ATOM 0 HA2 GLY A 42 13.303 25.368 -2.869 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.897 25.552 -4.564 1.00 0.00 H new ATOM 604 N PRO A 43 10.409 24.763 -4.360 1.00 0.00 N ATOM 605 CA PRO A 43 8.955 24.737 -4.178 1.00 0.00 C ATOM 606 C PRO A 43 8.483 23.472 -3.468 1.00 0.00 C ATOM 607 O PRO A 43 9.277 22.577 -3.182 1.00 0.00 O ATOM 608 CB PRO A 43 8.418 24.779 -5.610 1.00 0.00 C ATOM 609 CG PRO A 43 9.512 24.205 -6.443 1.00 0.00 C ATOM 610 CD PRO A 43 10.796 24.607 -5.772 1.00 0.00 C ATOM 0 HA PRO A 43 8.607 25.560 -3.554 1.00 0.00 H new ATOM 0 HB2 PRO A 43 7.501 24.198 -5.706 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.182 25.799 -5.914 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.427 23.120 -6.505 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.468 24.587 -7.463 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.569 23.848 -5.895 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.192 25.535 -6.185 1.00 0.00 H new ATOM 618 N SER A 44 7.185 23.406 -3.188 1.00 0.00 N ATOM 619 CA SER A 44 6.608 22.252 -2.509 1.00 0.00 C ATOM 620 C SER A 44 5.216 21.943 -3.052 1.00 0.00 C ATOM 621 O SER A 44 4.394 22.841 -3.232 1.00 0.00 O ATOM 622 CB SER A 44 6.535 22.505 -1.002 1.00 0.00 C ATOM 623 OG SER A 44 5.537 23.463 -0.693 1.00 0.00 O ATOM 0 H SER A 44 6.514 24.138 -3.421 1.00 0.00 H new ATOM 0 HA SER A 44 7.251 21.392 -2.695 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.320 21.571 -0.483 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.503 22.854 -0.641 1.00 0.00 H new ATOM 0 HG SER A 44 5.509 23.606 0.276 1.00 0.00 H new ATOM 629 N SER A 45 4.960 20.664 -3.311 1.00 0.00 N ATOM 630 CA SER A 45 3.670 20.235 -3.838 1.00 0.00 C ATOM 631 C SER A 45 2.941 19.347 -2.833 1.00 0.00 C ATOM 632 O SER A 45 3.566 18.605 -2.077 1.00 0.00 O ATOM 633 CB SER A 45 3.858 19.483 -5.157 1.00 0.00 C ATOM 634 OG SER A 45 4.314 18.161 -4.930 1.00 0.00 O ATOM 0 H SER A 45 5.629 19.908 -3.164 1.00 0.00 H new ATOM 0 HA SER A 45 3.065 21.124 -4.018 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.914 19.457 -5.702 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.574 20.015 -5.784 1.00 0.00 H new ATOM 0 HG SER A 45 4.425 17.701 -5.788 1.00 0.00 H new ATOM 640 N GLY A 46 1.614 19.430 -2.832 1.00 0.00 N ATOM 641 CA GLY A 46 0.821 18.630 -1.917 1.00 0.00 C ATOM 642 C GLY A 46 -0.268 19.436 -1.237 1.00 0.00 C ATOM 643 O GLY A 46 -0.630 20.498 -1.741 1.00 0.00 O ATOM 0 H GLY A 46 1.074 20.037 -3.449 1.00 0.00 H new ATOM 0 HA2 GLY A 46 0.369 17.801 -2.462 1.00 0.00 H new ATOM 0 HA3 GLY A 46 1.474 18.195 -1.160 1.00 0.00 H new TER 647 GLY A 46 HETATM 648 ZN ZN A 181 4.178 0.044 1.787 1.00 0.00 ZN