USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -55:sc= 0.0204 USER MOD Single : A 6 SER OG : rot 23:sc= 0.209 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -123:sc= 0 (180deg=-0.331) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 158:sc= -0.0391 (180deg=-0.348) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.031 USER MOD Single : A 27 ASN : amide:sc= -0.0078 K(o=-0.0078,f=-1.4!) USER MOD Single : A 30 THR OG1 : rot 71:sc= 0.0198 USER MOD Single : A 32 GLN : amide:sc= -1.03 K(o=-1,f=-8.1!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 180:sc= 0 USER MOD Single : A 44 SER OG : rot -66:sc= 0.772 USER MOD Single : A 45 SER OG : rot 62:sc= 0.00164 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.402 9.590 -13.732 1.00 0.00 N ATOM 2 CA GLY A 1 -16.915 8.236 -13.640 1.00 0.00 C ATOM 3 C GLY A 1 -16.193 7.412 -12.592 1.00 0.00 C ATOM 4 O GLY A 1 -16.080 7.825 -11.438 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.928 10.112 -14.462 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.516 10.067 -12.815 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.394 9.563 -13.985 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.978 8.269 -13.403 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.820 7.748 -14.610 1.00 0.00 H new ATOM 8 N SER A 2 -15.705 6.243 -12.994 1.00 0.00 N ATOM 9 CA SER A 2 -14.995 5.356 -12.079 1.00 0.00 C ATOM 10 C SER A 2 -14.037 4.445 -12.840 1.00 0.00 C ATOM 11 O SER A 2 -14.275 4.103 -13.998 1.00 0.00 O ATOM 12 CB SER A 2 -15.989 4.514 -11.278 1.00 0.00 C ATOM 13 OG SER A 2 -15.466 4.183 -10.003 1.00 0.00 O ATOM 0 H SER A 2 -15.788 5.888 -13.947 1.00 0.00 H new ATOM 0 HA SER A 2 -14.415 5.972 -11.392 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.923 5.063 -11.160 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.223 3.602 -11.827 1.00 0.00 H new ATOM 0 HG SER A 2 -16.121 3.646 -9.510 1.00 0.00 H new ATOM 19 N SER A 3 -12.951 4.056 -12.180 1.00 0.00 N ATOM 20 CA SER A 3 -11.953 3.187 -12.794 1.00 0.00 C ATOM 21 C SER A 3 -11.908 1.832 -12.094 1.00 0.00 C ATOM 22 O SER A 3 -12.302 1.706 -10.936 1.00 0.00 O ATOM 23 CB SER A 3 -10.573 3.846 -12.745 1.00 0.00 C ATOM 24 OG SER A 3 -10.022 3.779 -11.441 1.00 0.00 O ATOM 0 H SER A 3 -12.739 4.329 -11.220 1.00 0.00 H new ATOM 0 HA SER A 3 -12.235 3.029 -13.835 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.905 3.352 -13.451 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.653 4.887 -13.057 1.00 0.00 H new ATOM 0 HG SER A 3 -9.140 4.205 -11.436 1.00 0.00 H new ATOM 30 N GLY A 4 -11.423 0.821 -12.808 1.00 0.00 N ATOM 31 CA GLY A 4 -11.334 -0.512 -12.240 1.00 0.00 C ATOM 32 C GLY A 4 -12.310 -1.480 -12.879 1.00 0.00 C ATOM 33 O GLY A 4 -12.767 -1.262 -14.001 1.00 0.00 O ATOM 0 H GLY A 4 -11.090 0.901 -13.769 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.319 -0.889 -12.364 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.527 -0.461 -11.168 1.00 0.00 H new ATOM 37 N SER A 5 -12.630 -2.554 -12.164 1.00 0.00 N ATOM 38 CA SER A 5 -13.554 -3.562 -12.669 1.00 0.00 C ATOM 39 C SER A 5 -13.406 -3.726 -14.179 1.00 0.00 C ATOM 40 O SER A 5 -14.396 -3.839 -14.902 1.00 0.00 O ATOM 41 CB SER A 5 -14.995 -3.182 -12.325 1.00 0.00 C ATOM 42 OG SER A 5 -15.848 -4.312 -12.381 1.00 0.00 O ATOM 0 H SER A 5 -12.262 -2.748 -11.233 1.00 0.00 H new ATOM 0 HA SER A 5 -13.313 -4.512 -12.192 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.031 -2.745 -11.327 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.349 -2.420 -13.020 1.00 0.00 H new ATOM 0 HG SER A 5 -15.776 -4.733 -13.263 1.00 0.00 H new ATOM 48 N SER A 6 -12.162 -3.738 -14.647 1.00 0.00 N ATOM 49 CA SER A 6 -11.883 -3.884 -16.071 1.00 0.00 C ATOM 50 C SER A 6 -11.826 -5.357 -16.465 1.00 0.00 C ATOM 51 O SER A 6 -12.450 -5.775 -17.440 1.00 0.00 O ATOM 52 CB SER A 6 -10.563 -3.198 -16.427 1.00 0.00 C ATOM 53 OG SER A 6 -10.625 -1.806 -16.164 1.00 0.00 O ATOM 0 H SER A 6 -11.332 -3.648 -14.061 1.00 0.00 H new ATOM 0 HA SER A 6 -12.692 -3.408 -16.625 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.751 -3.644 -15.853 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.336 -3.363 -17.480 1.00 0.00 H new ATOM 0 HG SER A 6 -11.316 -1.631 -15.491 1.00 0.00 H new ATOM 59 N GLY A 7 -11.072 -6.139 -15.699 1.00 0.00 N ATOM 60 CA GLY A 7 -10.945 -7.557 -15.983 1.00 0.00 C ATOM 61 C GLY A 7 -9.969 -8.250 -15.054 1.00 0.00 C ATOM 62 O GLY A 7 -9.693 -7.765 -13.956 1.00 0.00 O ATOM 0 H GLY A 7 -10.547 -5.816 -14.887 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.923 -8.031 -15.896 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.617 -7.690 -17.014 1.00 0.00 H new ATOM 66 N THR A 8 -9.444 -9.390 -15.493 1.00 0.00 N ATOM 67 CA THR A 8 -8.494 -10.152 -14.692 1.00 0.00 C ATOM 68 C THR A 8 -7.067 -9.669 -14.923 1.00 0.00 C ATOM 69 O THR A 8 -6.579 -9.660 -16.052 1.00 0.00 O ATOM 70 CB THR A 8 -8.572 -11.657 -15.011 1.00 0.00 C ATOM 71 OG1 THR A 8 -9.924 -12.115 -14.887 1.00 0.00 O ATOM 72 CG2 THR A 8 -7.674 -12.455 -14.078 1.00 0.00 C ATOM 0 H THR A 8 -9.661 -9.806 -16.399 1.00 0.00 H new ATOM 0 HA THR A 8 -8.763 -9.994 -13.648 1.00 0.00 H new ATOM 0 HB THR A 8 -8.230 -11.807 -16.035 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.965 -13.072 -15.093 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.746 -13.515 -14.322 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.642 -12.125 -14.195 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.990 -12.298 -13.047 1.00 0.00 H new ATOM 80 N GLY A 9 -6.401 -9.268 -13.844 1.00 0.00 N ATOM 81 CA GLY A 9 -5.036 -8.789 -13.951 1.00 0.00 C ATOM 82 C GLY A 9 -4.730 -7.682 -12.961 1.00 0.00 C ATOM 83 O GLY A 9 -4.216 -6.630 -13.337 1.00 0.00 O ATOM 0 H GLY A 9 -6.783 -9.267 -12.898 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.349 -9.619 -13.787 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.860 -8.425 -14.963 1.00 0.00 H new ATOM 87 N GLU A 10 -5.050 -7.920 -11.693 1.00 0.00 N ATOM 88 CA GLU A 10 -4.808 -6.933 -10.647 1.00 0.00 C ATOM 89 C GLU A 10 -4.008 -7.542 -9.499 1.00 0.00 C ATOM 90 O GLU A 10 -3.668 -8.725 -9.522 1.00 0.00 O ATOM 91 CB GLU A 10 -6.134 -6.378 -10.122 1.00 0.00 C ATOM 92 CG GLU A 10 -7.045 -7.440 -9.530 1.00 0.00 C ATOM 93 CD GLU A 10 -8.317 -6.856 -8.945 1.00 0.00 C ATOM 94 OE1 GLU A 10 -8.763 -5.796 -9.432 1.00 0.00 O ATOM 95 OE2 GLU A 10 -8.867 -7.460 -8.000 1.00 0.00 O ATOM 0 H GLU A 10 -5.477 -8.787 -11.365 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.227 -6.118 -11.079 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.928 -5.624 -9.363 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.656 -5.876 -10.936 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.304 -8.164 -10.303 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.507 -7.983 -8.752 1.00 0.00 H new ATOM 102 N LYS A 11 -3.711 -6.725 -8.494 1.00 0.00 N ATOM 103 CA LYS A 11 -2.953 -7.180 -7.335 1.00 0.00 C ATOM 104 C LYS A 11 -3.869 -7.392 -6.134 1.00 0.00 C ATOM 105 O LYS A 11 -4.834 -6.658 -5.922 1.00 0.00 O ATOM 106 CB LYS A 11 -1.860 -6.168 -6.985 1.00 0.00 C ATOM 107 CG LYS A 11 -0.711 -6.144 -7.978 1.00 0.00 C ATOM 108 CD LYS A 11 -1.084 -5.388 -9.243 1.00 0.00 C ATOM 109 CE LYS A 11 0.124 -5.180 -10.144 1.00 0.00 C ATOM 110 NZ LYS A 11 0.612 -6.462 -10.723 1.00 0.00 N ATOM 0 H LYS A 11 -3.984 -5.743 -8.459 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.489 -8.133 -7.588 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.302 -5.173 -6.930 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.468 -6.398 -5.994 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.160 -5.677 -7.517 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.428 -7.165 -8.233 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.853 -5.939 -9.785 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.512 -4.421 -8.978 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.138 -4.494 -10.950 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.926 -4.711 -9.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.611 -6.599 -10.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.048 -7.250 -10.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.518 -6.433 -11.758 1.00 0.00 H new ATOM 124 N PRO A 12 -3.560 -8.418 -5.327 1.00 0.00 N ATOM 125 CA PRO A 12 -4.343 -8.748 -4.132 1.00 0.00 C ATOM 126 C PRO A 12 -4.185 -7.706 -3.030 1.00 0.00 C ATOM 127 O PRO A 12 -5.148 -7.366 -2.342 1.00 0.00 O ATOM 128 CB PRO A 12 -3.759 -10.091 -3.686 1.00 0.00 C ATOM 129 CG PRO A 12 -2.370 -10.098 -4.224 1.00 0.00 C ATOM 130 CD PRO A 12 -2.424 -9.334 -5.519 1.00 0.00 C ATOM 0 HA PRO A 12 -5.412 -8.781 -4.341 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.763 -10.183 -2.600 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.340 -10.925 -4.079 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.678 -9.631 -3.524 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.019 -11.117 -4.386 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.497 -8.791 -5.704 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.581 -9.996 -6.370 1.00 0.00 H new ATOM 138 N TYR A 13 -2.967 -7.203 -2.868 1.00 0.00 N ATOM 139 CA TYR A 13 -2.683 -6.201 -1.848 1.00 0.00 C ATOM 140 C TYR A 13 -2.828 -4.791 -2.413 1.00 0.00 C ATOM 141 O TYR A 13 -2.371 -4.504 -3.520 1.00 0.00 O ATOM 142 CB TYR A 13 -1.272 -6.395 -1.290 1.00 0.00 C ATOM 143 CG TYR A 13 -1.021 -7.786 -0.751 1.00 0.00 C ATOM 144 CD1 TYR A 13 -1.389 -8.126 0.545 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.415 -8.758 -1.537 1.00 0.00 C ATOM 146 CE1 TYR A 13 -1.161 -9.395 1.042 1.00 0.00 C ATOM 147 CE2 TYR A 13 -0.184 -10.029 -1.049 1.00 0.00 C ATOM 148 CZ TYR A 13 -0.559 -10.343 0.241 1.00 0.00 C ATOM 149 OH TYR A 13 -0.329 -11.608 0.732 1.00 0.00 O ATOM 0 H TYR A 13 -2.160 -7.473 -3.430 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.406 -6.327 -1.042 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.547 -6.182 -2.076 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.102 -5.670 -0.494 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.861 -7.386 1.174 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.119 -8.515 -2.547 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.452 -9.643 2.052 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.288 -10.773 -1.674 1.00 0.00 H new ATOM 0 HH TYR A 13 0.101 -12.154 0.041 1.00 0.00 H new ATOM 159 N ARG A 14 -3.468 -3.915 -1.645 1.00 0.00 N ATOM 160 CA ARG A 14 -3.674 -2.536 -2.068 1.00 0.00 C ATOM 161 C ARG A 14 -3.543 -1.579 -0.886 1.00 0.00 C ATOM 162 O ARG A 14 -3.852 -1.934 0.251 1.00 0.00 O ATOM 163 CB ARG A 14 -5.052 -2.379 -2.714 1.00 0.00 C ATOM 164 CG ARG A 14 -5.317 -0.982 -3.253 1.00 0.00 C ATOM 165 CD ARG A 14 -6.802 -0.657 -3.250 1.00 0.00 C ATOM 166 NE ARG A 14 -7.549 -1.497 -4.183 1.00 0.00 N ATOM 167 CZ ARG A 14 -7.680 -1.221 -5.476 1.00 0.00 C ATOM 168 NH1 ARG A 14 -7.118 -0.134 -5.986 1.00 0.00 N ATOM 169 NH2 ARG A 14 -8.375 -2.035 -6.261 1.00 0.00 N ATOM 0 H ARG A 14 -3.853 -4.136 -0.727 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.906 -2.289 -2.801 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.146 -3.097 -3.528 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.818 -2.627 -1.980 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.782 -0.250 -2.648 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.928 -0.902 -4.268 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.200 -0.790 -2.244 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.944 0.391 -3.513 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.994 -2.341 -3.822 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.583 0.493 -5.385 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.220 0.075 -6.979 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.808 -2.872 -5.872 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.476 -1.823 -7.254 1.00 0.00 H new ATOM 183 N CYS A 15 -3.082 -0.364 -1.164 1.00 0.00 N ATOM 184 CA CYS A 15 -2.908 0.644 -0.125 1.00 0.00 C ATOM 185 C CYS A 15 -4.241 1.297 0.227 1.00 0.00 C ATOM 186 O CYS A 15 -4.902 1.885 -0.629 1.00 0.00 O ATOM 187 CB CYS A 15 -1.910 1.710 -0.582 1.00 0.00 C ATOM 188 SG CYS A 15 -1.284 2.767 0.763 1.00 0.00 S ATOM 0 H CYS A 15 -2.822 -0.054 -2.100 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.519 0.150 0.765 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.066 1.219 -1.066 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.386 2.340 -1.333 1.00 0.00 H new ATOM 193 N ALA A 16 -4.630 1.190 1.494 1.00 0.00 N ATOM 194 CA ALA A 16 -5.882 1.771 1.960 1.00 0.00 C ATOM 195 C ALA A 16 -5.706 3.245 2.310 1.00 0.00 C ATOM 196 O ALA A 16 -6.385 3.767 3.194 1.00 0.00 O ATOM 197 CB ALA A 16 -6.407 1.000 3.163 1.00 0.00 C ATOM 0 H ALA A 16 -4.095 0.706 2.215 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.610 1.700 1.152 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.343 1.445 3.500 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.580 -0.039 2.882 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.674 1.041 3.969 1.00 0.00 H new ATOM 203 N GLU A 17 -4.791 3.909 1.612 1.00 0.00 N ATOM 204 CA GLU A 17 -4.526 5.323 1.852 1.00 0.00 C ATOM 205 C GLU A 17 -4.636 6.124 0.557 1.00 0.00 C ATOM 206 O GLU A 17 -5.269 7.180 0.520 1.00 0.00 O ATOM 207 CB GLU A 17 -3.134 5.508 2.461 1.00 0.00 C ATOM 208 CG GLU A 17 -3.022 4.996 3.887 1.00 0.00 C ATOM 209 CD GLU A 17 -3.427 6.035 4.914 1.00 0.00 C ATOM 210 OE1 GLU A 17 -4.576 6.521 4.844 1.00 0.00 O ATOM 211 OE2 GLU A 17 -2.597 6.363 5.787 1.00 0.00 O ATOM 0 H GLU A 17 -4.221 3.491 0.876 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.274 5.693 2.553 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.403 4.991 1.840 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.876 6.567 2.443 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.650 4.113 4.002 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.995 4.684 4.077 1.00 0.00 H new ATOM 218 N CYS A 18 -4.016 5.615 -0.501 1.00 0.00 N ATOM 219 CA CYS A 18 -4.042 6.282 -1.798 1.00 0.00 C ATOM 220 C CYS A 18 -4.728 5.409 -2.844 1.00 0.00 C ATOM 221 O CYS A 18 -5.626 5.861 -3.554 1.00 0.00 O ATOM 222 CB CYS A 18 -2.620 6.618 -2.251 1.00 0.00 C ATOM 223 SG CYS A 18 -1.478 5.200 -2.229 1.00 0.00 S ATOM 0 H CYS A 18 -3.489 4.742 -0.487 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.610 7.206 -1.692 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.659 7.024 -3.262 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.221 7.402 -1.608 1.00 0.00 H new ATOM 228 N GLY A 19 -4.299 4.154 -2.934 1.00 0.00 N ATOM 229 CA GLY A 19 -4.882 3.237 -3.896 1.00 0.00 C ATOM 230 C GLY A 19 -3.836 2.555 -4.755 1.00 0.00 C ATOM 231 O GLY A 19 -4.049 2.334 -5.947 1.00 0.00 O ATOM 0 H GLY A 19 -3.558 3.756 -2.358 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.462 2.481 -3.367 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.576 3.781 -4.537 1.00 0.00 H new ATOM 235 N LYS A 20 -2.701 2.222 -4.150 1.00 0.00 N ATOM 236 CA LYS A 20 -1.616 1.562 -4.866 1.00 0.00 C ATOM 237 C LYS A 20 -1.821 0.050 -4.890 1.00 0.00 C ATOM 238 O LYS A 20 -2.469 -0.512 -4.008 1.00 0.00 O ATOM 239 CB LYS A 20 -0.271 1.895 -4.217 1.00 0.00 C ATOM 240 CG LYS A 20 0.895 1.874 -5.189 1.00 0.00 C ATOM 241 CD LYS A 20 1.117 3.236 -5.824 1.00 0.00 C ATOM 242 CE LYS A 20 1.741 3.113 -7.206 1.00 0.00 C ATOM 243 NZ LYS A 20 0.796 2.514 -8.189 1.00 0.00 N ATOM 0 H LYS A 20 -2.509 2.399 -3.164 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.617 1.928 -5.893 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.333 2.882 -3.758 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.078 1.182 -3.415 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.800 1.564 -4.666 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.707 1.135 -5.968 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.166 3.763 -5.899 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.764 3.836 -5.184 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.051 4.098 -7.554 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.640 2.499 -7.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.085 2.777 -9.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.807 1.478 -8.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.165 2.868 -8.007 1.00 0.00 H new ATOM 257 N ALA A 21 -1.263 -0.602 -5.905 1.00 0.00 N ATOM 258 CA ALA A 21 -1.381 -2.049 -6.041 1.00 0.00 C ATOM 259 C ALA A 21 -0.054 -2.738 -5.742 1.00 0.00 C ATOM 260 O ALA A 21 1.013 -2.230 -6.087 1.00 0.00 O ATOM 261 CB ALA A 21 -1.863 -2.410 -7.438 1.00 0.00 C ATOM 0 H ALA A 21 -0.725 -0.151 -6.645 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.114 -2.399 -5.314 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.947 -3.493 -7.525 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.838 -1.955 -7.615 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.151 -2.040 -8.176 1.00 0.00 H new ATOM 267 N PHE A 22 -0.128 -3.899 -5.098 1.00 0.00 N ATOM 268 CA PHE A 22 1.068 -4.658 -4.751 1.00 0.00 C ATOM 269 C PHE A 22 0.790 -6.158 -4.788 1.00 0.00 C ATOM 270 O PHE A 22 -0.191 -6.634 -4.214 1.00 0.00 O ATOM 271 CB PHE A 22 1.569 -4.255 -3.363 1.00 0.00 C ATOM 272 CG PHE A 22 1.785 -2.776 -3.210 1.00 0.00 C ATOM 273 CD1 PHE A 22 2.919 -2.171 -3.728 1.00 0.00 C ATOM 274 CD2 PHE A 22 0.855 -1.991 -2.548 1.00 0.00 C ATOM 275 CE1 PHE A 22 3.121 -0.811 -3.589 1.00 0.00 C ATOM 276 CE2 PHE A 22 1.052 -0.631 -2.406 1.00 0.00 C ATOM 277 CZ PHE A 22 2.187 -0.040 -2.926 1.00 0.00 C ATOM 0 H PHE A 22 -1.003 -4.334 -4.806 1.00 0.00 H new ATOM 0 HA PHE A 22 1.838 -4.431 -5.488 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.850 -4.588 -2.615 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.505 -4.774 -3.159 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.654 -2.769 -4.246 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.034 -2.447 -2.138 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.009 -0.352 -3.999 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.319 -0.030 -1.889 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.344 1.023 -2.814 1.00 0.00 H new ATOM 287 N THR A 23 1.660 -6.898 -5.468 1.00 0.00 N ATOM 288 CA THR A 23 1.508 -8.343 -5.582 1.00 0.00 C ATOM 289 C THR A 23 1.870 -9.039 -4.274 1.00 0.00 C ATOM 290 O THR A 23 1.368 -10.123 -3.978 1.00 0.00 O ATOM 291 CB THR A 23 2.385 -8.913 -6.713 1.00 0.00 C ATOM 292 OG1 THR A 23 3.754 -8.549 -6.502 1.00 0.00 O ATOM 293 CG2 THR A 23 1.922 -8.399 -8.068 1.00 0.00 C ATOM 0 H THR A 23 2.477 -6.520 -5.948 1.00 0.00 H new ATOM 0 HA THR A 23 0.460 -8.533 -5.814 1.00 0.00 H new ATOM 0 HB THR A 23 2.292 -9.999 -6.703 1.00 0.00 H new ATOM 0 HG1 THR A 23 4.305 -8.917 -7.224 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.556 -8.815 -8.851 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.889 -8.702 -8.238 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.989 -7.311 -8.087 1.00 0.00 H new ATOM 301 N ASP A 24 2.743 -8.409 -3.496 1.00 0.00 N ATOM 302 CA ASP A 24 3.170 -8.967 -2.219 1.00 0.00 C ATOM 303 C ASP A 24 3.162 -7.899 -1.129 1.00 0.00 C ATOM 304 O ASP A 24 3.873 -6.899 -1.221 1.00 0.00 O ATOM 305 CB ASP A 24 4.569 -9.573 -2.345 1.00 0.00 C ATOM 306 CG ASP A 24 4.795 -10.230 -3.693 1.00 0.00 C ATOM 307 OD1 ASP A 24 4.014 -11.136 -4.050 1.00 0.00 O ATOM 308 OD2 ASP A 24 5.753 -9.836 -4.390 1.00 0.00 O ATOM 0 H ASP A 24 3.169 -7.511 -3.728 1.00 0.00 H new ATOM 0 HA ASP A 24 2.466 -9.751 -1.940 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.315 -8.793 -2.195 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.715 -10.310 -1.555 1.00 0.00 H new ATOM 313 N ARG A 25 2.351 -8.119 -0.099 1.00 0.00 N ATOM 314 CA ARG A 25 2.249 -7.174 1.007 1.00 0.00 C ATOM 315 C ARG A 25 3.615 -6.587 1.349 1.00 0.00 C ATOM 316 O ARG A 25 3.738 -5.393 1.621 1.00 0.00 O ATOM 317 CB ARG A 25 1.654 -7.860 2.238 1.00 0.00 C ATOM 318 CG ARG A 25 2.526 -8.974 2.796 1.00 0.00 C ATOM 319 CD ARG A 25 1.789 -9.782 3.852 1.00 0.00 C ATOM 320 NE ARG A 25 1.028 -8.929 4.762 1.00 0.00 N ATOM 321 CZ ARG A 25 0.019 -9.365 5.506 1.00 0.00 C ATOM 322 NH1 ARG A 25 -0.350 -10.638 5.450 1.00 0.00 N ATOM 323 NH2 ARG A 25 -0.625 -8.528 6.310 1.00 0.00 N ATOM 0 H ARG A 25 1.756 -8.942 -0.007 1.00 0.00 H new ATOM 0 HA ARG A 25 1.591 -6.362 0.698 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.491 -7.114 3.016 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.678 -8.270 1.979 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.840 -9.632 1.986 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.431 -8.547 3.229 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.114 -10.485 3.364 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.506 -10.372 4.423 1.00 0.00 H new ATOM 0 HE ARG A 25 1.286 -7.945 4.829 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.142 -11.285 4.834 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.126 -10.970 6.023 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.345 -7.548 6.357 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.400 -8.864 6.881 1.00 0.00 H new ATOM 337 N SER A 26 4.638 -7.435 1.334 1.00 0.00 N ATOM 338 CA SER A 26 5.995 -7.001 1.647 1.00 0.00 C ATOM 339 C SER A 26 6.275 -5.623 1.055 1.00 0.00 C ATOM 340 O SER A 26 6.794 -4.738 1.734 1.00 0.00 O ATOM 341 CB SER A 26 7.012 -8.013 1.114 1.00 0.00 C ATOM 342 OG SER A 26 6.837 -8.229 -0.275 1.00 0.00 O ATOM 0 H SER A 26 4.553 -8.426 1.109 1.00 0.00 H new ATOM 0 HA SER A 26 6.089 -6.938 2.731 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.023 -7.652 1.304 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.905 -8.957 1.648 1.00 0.00 H new ATOM 0 HG SER A 26 7.500 -8.878 -0.591 1.00 0.00 H new ATOM 348 N ASN A 27 5.926 -5.449 -0.216 1.00 0.00 N ATOM 349 CA ASN A 27 6.139 -4.179 -0.900 1.00 0.00 C ATOM 350 C ASN A 27 5.170 -3.117 -0.391 1.00 0.00 C ATOM 351 O ASN A 27 5.542 -1.958 -0.206 1.00 0.00 O ATOM 352 CB ASN A 27 5.973 -4.356 -2.411 1.00 0.00 C ATOM 353 CG ASN A 27 7.104 -5.157 -3.027 1.00 0.00 C ATOM 354 OD1 ASN A 27 8.179 -5.286 -2.442 1.00 0.00 O ATOM 355 ND2 ASN A 27 6.865 -5.699 -4.215 1.00 0.00 N ATOM 0 H ASN A 27 5.495 -6.171 -0.793 1.00 0.00 H new ATOM 0 HA ASN A 27 7.156 -3.847 -0.689 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.025 -4.855 -2.614 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.925 -3.376 -2.886 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.588 -6.249 -4.680 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.958 -5.566 -4.663 1.00 0.00 H new ATOM 362 N LEU A 28 3.924 -3.521 -0.166 1.00 0.00 N ATOM 363 CA LEU A 28 2.899 -2.604 0.322 1.00 0.00 C ATOM 364 C LEU A 28 3.353 -1.914 1.604 1.00 0.00 C ATOM 365 O LEU A 28 3.183 -0.705 1.765 1.00 0.00 O ATOM 366 CB LEU A 28 1.591 -3.356 0.570 1.00 0.00 C ATOM 367 CG LEU A 28 0.517 -2.597 1.350 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.029 -1.396 0.554 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.644 -3.518 1.695 1.00 0.00 C ATOM 0 H LEU A 28 3.599 -4.477 -0.314 1.00 0.00 H new ATOM 0 HA LEU A 28 2.734 -1.843 -0.440 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.174 -3.647 -0.394 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.821 -4.276 1.108 1.00 0.00 H new ATOM 0 HG LEU A 28 0.957 -2.237 2.280 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.735 -0.868 1.124 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.865 -0.725 0.359 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.393 -1.734 -0.392 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.398 -2.960 2.250 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.084 -3.909 0.777 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.283 -4.346 2.305 1.00 0.00 H new ATOM 381 N PHE A 29 3.933 -2.689 2.515 1.00 0.00 N ATOM 382 CA PHE A 29 4.413 -2.152 3.783 1.00 0.00 C ATOM 383 C PHE A 29 5.463 -1.069 3.552 1.00 0.00 C ATOM 384 O PHE A 29 5.472 -0.042 4.232 1.00 0.00 O ATOM 385 CB PHE A 29 5.000 -3.272 4.645 1.00 0.00 C ATOM 386 CG PHE A 29 3.960 -4.181 5.235 1.00 0.00 C ATOM 387 CD1 PHE A 29 2.962 -3.677 6.053 1.00 0.00 C ATOM 388 CD2 PHE A 29 3.981 -5.542 4.972 1.00 0.00 C ATOM 389 CE1 PHE A 29 2.004 -4.511 6.597 1.00 0.00 C ATOM 390 CE2 PHE A 29 3.025 -6.381 5.513 1.00 0.00 C ATOM 391 CZ PHE A 29 2.036 -5.865 6.327 1.00 0.00 C ATOM 0 H PHE A 29 4.082 -3.691 2.398 1.00 0.00 H new ATOM 0 HA PHE A 29 3.566 -1.707 4.305 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.687 -3.863 4.040 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.585 -2.830 5.452 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.932 -2.619 6.268 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.753 -5.951 4.337 1.00 0.00 H new ATOM 0 HE1 PHE A 29 1.231 -4.105 7.233 1.00 0.00 H new ATOM 0 HE2 PHE A 29 3.051 -7.439 5.299 1.00 0.00 H new ATOM 0 HZ PHE A 29 1.289 -6.519 6.752 1.00 0.00 H new ATOM 401 N THR A 30 6.347 -1.306 2.588 1.00 0.00 N ATOM 402 CA THR A 30 7.403 -0.353 2.269 1.00 0.00 C ATOM 403 C THR A 30 6.823 0.949 1.727 1.00 0.00 C ATOM 404 O THR A 30 7.275 2.037 2.083 1.00 0.00 O ATOM 405 CB THR A 30 8.388 -0.932 1.235 1.00 0.00 C ATOM 406 OG1 THR A 30 8.885 -2.196 1.687 1.00 0.00 O ATOM 407 CG2 THR A 30 9.550 0.022 1.003 1.00 0.00 C ATOM 0 H THR A 30 6.353 -2.150 2.015 1.00 0.00 H new ATOM 0 HA THR A 30 7.938 -0.151 3.197 1.00 0.00 H new ATOM 0 HB THR A 30 7.856 -1.067 0.294 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.170 -2.865 1.638 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.232 -0.407 0.270 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.171 0.974 0.632 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.081 0.184 1.941 1.00 0.00 H new ATOM 415 N HIS A 31 5.818 0.830 0.865 1.00 0.00 N ATOM 416 CA HIS A 31 5.174 1.999 0.275 1.00 0.00 C ATOM 417 C HIS A 31 4.383 2.771 1.326 1.00 0.00 C ATOM 418 O HIS A 31 4.533 3.985 1.460 1.00 0.00 O ATOM 419 CB HIS A 31 4.250 1.576 -0.867 1.00 0.00 C ATOM 420 CG HIS A 31 3.136 2.543 -1.125 1.00 0.00 C ATOM 421 ND1 HIS A 31 3.162 3.466 -2.148 1.00 0.00 N ATOM 422 CD2 HIS A 31 1.956 2.725 -0.485 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.048 4.176 -2.126 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.299 3.746 -1.127 1.00 0.00 N ATOM 0 H HIS A 31 5.432 -0.063 0.560 1.00 0.00 H new ATOM 0 HA HIS A 31 5.952 2.652 -0.120 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.839 1.462 -1.777 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.826 0.599 -0.637 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.923 3.583 -2.818 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.599 2.171 0.370 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.793 4.973 -2.809 1.00 0.00 H new ATOM 432 N GLN A 32 3.541 2.059 2.068 1.00 0.00 N ATOM 433 CA GLN A 32 2.726 2.679 3.105 1.00 0.00 C ATOM 434 C GLN A 32 3.539 3.692 3.904 1.00 0.00 C ATOM 435 O GLN A 32 2.987 4.622 4.493 1.00 0.00 O ATOM 436 CB GLN A 32 2.156 1.612 4.042 1.00 0.00 C ATOM 437 CG GLN A 32 0.869 0.982 3.535 1.00 0.00 C ATOM 438 CD GLN A 32 -0.356 1.812 3.863 1.00 0.00 C ATOM 439 OE1 GLN A 32 -0.386 3.019 3.619 1.00 0.00 O ATOM 440 NE2 GLN A 32 -1.376 1.169 4.418 1.00 0.00 N ATOM 0 H GLN A 32 3.406 1.053 1.970 1.00 0.00 H new ATOM 0 HA GLN A 32 1.903 3.203 2.619 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.902 0.830 4.185 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.972 2.059 5.019 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.935 0.849 2.455 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.758 -0.010 3.972 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.308 0.168 4.603 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.228 1.676 4.660 1.00 0.00 H new ATOM 449 N LYS A 33 4.854 3.506 3.921 1.00 0.00 N ATOM 450 CA LYS A 33 5.746 4.404 4.646 1.00 0.00 C ATOM 451 C LYS A 33 5.480 5.857 4.268 1.00 0.00 C ATOM 452 O LYS A 33 5.369 6.724 5.135 1.00 0.00 O ATOM 453 CB LYS A 33 7.206 4.049 4.358 1.00 0.00 C ATOM 454 CG LYS A 33 7.652 2.744 4.995 1.00 0.00 C ATOM 455 CD LYS A 33 9.125 2.473 4.739 1.00 0.00 C ATOM 456 CE LYS A 33 9.618 1.275 5.535 1.00 0.00 C ATOM 457 NZ LYS A 33 10.061 1.662 6.903 1.00 0.00 N ATOM 0 H LYS A 33 5.327 2.741 3.440 1.00 0.00 H new ATOM 0 HA LYS A 33 5.554 4.284 5.712 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.350 3.985 3.279 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.845 4.856 4.717 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.469 2.781 6.069 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.056 1.922 4.599 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.284 2.295 3.675 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.710 3.354 5.005 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.822 0.534 5.607 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.445 0.803 5.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.390 0.818 7.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.838 2.350 6.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.265 2.089 7.418 1.00 0.00 H new ATOM 471 N ILE A 34 5.379 6.116 2.968 1.00 0.00 N ATOM 472 CA ILE A 34 5.124 7.464 2.476 1.00 0.00 C ATOM 473 C ILE A 34 3.961 8.111 3.221 1.00 0.00 C ATOM 474 O ILE A 34 3.856 9.336 3.286 1.00 0.00 O ATOM 475 CB ILE A 34 4.816 7.464 0.967 1.00 0.00 C ATOM 476 CG1 ILE A 34 3.426 6.879 0.709 1.00 0.00 C ATOM 477 CG2 ILE A 34 5.876 6.679 0.210 1.00 0.00 C ATOM 478 CD1 ILE A 34 2.934 7.092 -0.705 1.00 0.00 C ATOM 0 H ILE A 34 5.470 5.410 2.237 1.00 0.00 H new ATOM 0 HA ILE A 34 6.032 8.041 2.653 1.00 0.00 H new ATOM 0 HB ILE A 34 4.829 8.493 0.608 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.445 5.810 0.921 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.717 7.329 1.404 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.644 6.688 -0.855 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.852 7.135 0.373 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.892 5.650 0.569 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.943 6.652 -0.816 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.882 8.160 -0.915 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.622 6.618 -1.405 1.00 0.00 H new ATOM 490 N HIS A 35 3.091 7.279 3.784 1.00 0.00 N ATOM 491 CA HIS A 35 1.935 7.769 4.528 1.00 0.00 C ATOM 492 C HIS A 35 2.274 7.943 6.005 1.00 0.00 C ATOM 493 O HIS A 35 2.321 9.063 6.516 1.00 0.00 O ATOM 494 CB HIS A 35 0.757 6.808 4.372 1.00 0.00 C ATOM 495 CG HIS A 35 0.274 6.676 2.961 1.00 0.00 C ATOM 496 ND1 HIS A 35 -0.704 7.485 2.421 1.00 0.00 N ATOM 497 CD2 HIS A 35 0.641 5.824 1.976 1.00 0.00 C ATOM 498 CE1 HIS A 35 -0.919 7.135 1.166 1.00 0.00 C ATOM 499 NE2 HIS A 35 -0.115 6.129 0.870 1.00 0.00 N ATOM 0 H HIS A 35 3.164 6.263 3.740 1.00 0.00 H new ATOM 0 HA HIS A 35 1.657 8.741 4.121 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.050 5.825 4.740 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.066 7.151 4.998 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.186 8.237 2.914 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.389 5.048 2.046 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.631 7.593 0.495 1.00 0.00 H new ATOM 507 N THR A 36 2.510 6.827 6.689 1.00 0.00 N ATOM 508 CA THR A 36 2.842 6.856 8.107 1.00 0.00 C ATOM 509 C THR A 36 4.168 7.568 8.347 1.00 0.00 C ATOM 510 O THR A 36 5.214 7.131 7.869 1.00 0.00 O ATOM 511 CB THR A 36 2.923 5.433 8.694 1.00 0.00 C ATOM 512 OG1 THR A 36 3.650 5.453 9.927 1.00 0.00 O ATOM 513 CG2 THR A 36 3.597 4.483 7.717 1.00 0.00 C ATOM 0 H THR A 36 2.477 5.892 6.283 1.00 0.00 H new ATOM 0 HA THR A 36 2.043 7.403 8.607 1.00 0.00 H new ATOM 0 HB THR A 36 1.908 5.080 8.877 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.696 4.546 10.294 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.643 3.485 8.153 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.025 4.448 6.790 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.607 4.834 7.507 1.00 0.00 H new ATOM 521 N GLY A 37 4.118 8.668 9.093 1.00 0.00 N ATOM 522 CA GLY A 37 5.322 9.423 9.384 1.00 0.00 C ATOM 523 C GLY A 37 5.308 10.024 10.775 1.00 0.00 C ATOM 524 O GLY A 37 4.974 9.346 11.747 1.00 0.00 O ATOM 0 H GLY A 37 3.264 9.049 9.501 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.189 8.771 9.282 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.434 10.220 8.649 1.00 0.00 H new ATOM 528 N GLU A 38 5.673 11.298 10.872 1.00 0.00 N ATOM 529 CA GLU A 38 5.703 11.989 12.156 1.00 0.00 C ATOM 530 C GLU A 38 5.042 13.360 12.052 1.00 0.00 C ATOM 531 O GLU A 38 4.722 13.827 10.958 1.00 0.00 O ATOM 532 CB GLU A 38 7.145 12.141 12.645 1.00 0.00 C ATOM 533 CG GLU A 38 7.959 13.137 11.837 1.00 0.00 C ATOM 534 CD GLU A 38 9.181 13.635 12.586 1.00 0.00 C ATOM 535 OE1 GLU A 38 9.026 14.520 13.453 1.00 0.00 O ATOM 536 OE2 GLU A 38 10.292 13.138 12.304 1.00 0.00 O ATOM 0 H GLU A 38 5.952 11.873 10.077 1.00 0.00 H new ATOM 0 HA GLU A 38 5.145 11.390 12.875 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.135 12.455 13.689 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.636 11.169 12.609 1.00 0.00 H new ATOM 0 HG2 GLU A 38 8.274 12.671 10.904 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.329 13.986 11.572 1.00 0.00 H new ATOM 543 N LYS A 39 4.841 14.002 13.198 1.00 0.00 N ATOM 544 CA LYS A 39 4.219 15.320 13.238 1.00 0.00 C ATOM 545 C LYS A 39 5.274 16.421 13.193 1.00 0.00 C ATOM 546 O LYS A 39 6.362 16.295 13.756 1.00 0.00 O ATOM 547 CB LYS A 39 3.367 15.467 14.501 1.00 0.00 C ATOM 548 CG LYS A 39 1.978 14.868 14.371 1.00 0.00 C ATOM 549 CD LYS A 39 1.088 15.713 13.475 1.00 0.00 C ATOM 550 CE LYS A 39 -0.354 15.230 13.505 1.00 0.00 C ATOM 551 NZ LYS A 39 -0.512 13.914 12.826 1.00 0.00 N ATOM 0 H LYS A 39 5.100 13.630 14.112 1.00 0.00 H new ATOM 0 HA LYS A 39 3.578 15.418 12.362 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.883 14.990 15.334 1.00 0.00 H new ATOM 0 HB3 LYS A 39 3.276 16.525 14.746 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.052 13.859 13.965 1.00 0.00 H new ATOM 0 HG3 LYS A 39 1.524 14.781 15.358 1.00 0.00 H new ATOM 0 HD2 LYS A 39 1.131 16.754 13.796 1.00 0.00 H new ATOM 0 HD3 LYS A 39 1.463 15.679 12.452 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -0.688 15.147 14.539 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -0.994 15.968 13.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -1.508 13.619 12.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -0.217 13.999 11.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.079 13.204 13.303 1.00 0.00 H new ATOM 565 N PRO A 40 4.947 17.527 12.509 1.00 0.00 N ATOM 566 CA PRO A 40 5.853 18.672 12.376 1.00 0.00 C ATOM 567 C PRO A 40 6.037 19.421 13.692 1.00 0.00 C ATOM 568 O PRO A 40 6.802 20.383 13.768 1.00 0.00 O ATOM 569 CB PRO A 40 5.152 19.562 11.348 1.00 0.00 C ATOM 570 CG PRO A 40 3.709 19.207 11.461 1.00 0.00 C ATOM 571 CD PRO A 40 3.669 17.746 11.813 1.00 0.00 C ATOM 0 HA PRO A 40 6.856 18.366 12.080 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.318 20.618 11.560 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.528 19.376 10.342 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.218 19.807 12.228 1.00 0.00 H new ATOM 0 HG3 PRO A 40 3.186 19.397 10.524 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.818 17.510 12.452 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.583 17.121 10.924 1.00 0.00 H new ATOM 579 N SER A 41 5.332 18.974 14.726 1.00 0.00 N ATOM 580 CA SER A 41 5.415 19.605 16.038 1.00 0.00 C ATOM 581 C SER A 41 6.869 19.826 16.443 1.00 0.00 C ATOM 582 O SER A 41 7.253 20.923 16.847 1.00 0.00 O ATOM 583 CB SER A 41 4.706 18.745 17.086 1.00 0.00 C ATOM 584 OG SER A 41 3.309 18.708 16.855 1.00 0.00 O ATOM 0 H SER A 41 4.697 18.177 14.681 1.00 0.00 H new ATOM 0 HA SER A 41 4.921 20.575 15.980 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.109 17.732 17.063 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.903 19.143 18.081 1.00 0.00 H new ATOM 0 HG SER A 41 2.879 18.151 17.537 1.00 0.00 H new ATOM 590 N GLY A 42 7.674 18.774 16.332 1.00 0.00 N ATOM 591 CA GLY A 42 9.077 18.872 16.690 1.00 0.00 C ATOM 592 C GLY A 42 9.890 17.699 16.180 1.00 0.00 C ATOM 593 O GLY A 42 10.142 16.731 16.898 1.00 0.00 O ATOM 0 H GLY A 42 7.380 17.855 16.000 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.488 19.797 16.286 1.00 0.00 H new ATOM 0 HA3 GLY A 42 9.169 18.929 17.775 1.00 0.00 H new ATOM 597 N PRO A 43 10.313 17.775 14.909 1.00 0.00 N ATOM 598 CA PRO A 43 11.107 16.719 14.274 1.00 0.00 C ATOM 599 C PRO A 43 12.519 16.635 14.842 1.00 0.00 C ATOM 600 O PRO A 43 13.335 15.835 14.386 1.00 0.00 O ATOM 601 CB PRO A 43 11.146 17.141 12.803 1.00 0.00 C ATOM 602 CG PRO A 43 10.954 18.618 12.827 1.00 0.00 C ATOM 603 CD PRO A 43 10.049 18.899 13.995 1.00 0.00 C ATOM 0 HA PRO A 43 10.676 15.731 14.437 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.095 16.873 12.339 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.361 16.649 12.229 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.908 19.134 12.939 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.510 18.969 11.896 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.279 19.858 14.460 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.002 18.934 13.693 1.00 0.00 H new ATOM 611 N SER A 44 12.801 17.465 15.841 1.00 0.00 N ATOM 612 CA SER A 44 14.117 17.487 16.470 1.00 0.00 C ATOM 613 C SER A 44 15.209 17.733 15.434 1.00 0.00 C ATOM 614 O SER A 44 16.262 17.097 15.463 1.00 0.00 O ATOM 615 CB SER A 44 14.378 16.168 17.199 1.00 0.00 C ATOM 616 OG SER A 44 14.737 15.143 16.288 1.00 0.00 O ATOM 0 H SER A 44 12.136 18.132 16.233 1.00 0.00 H new ATOM 0 HA SER A 44 14.135 18.303 17.192 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.175 16.305 17.930 1.00 0.00 H new ATOM 0 HB3 SER A 44 13.486 15.872 17.751 1.00 0.00 H new ATOM 0 HG SER A 44 13.973 14.936 15.711 1.00 0.00 H new ATOM 622 N SER A 45 14.950 18.662 14.519 1.00 0.00 N ATOM 623 CA SER A 45 15.909 18.992 13.471 1.00 0.00 C ATOM 624 C SER A 45 16.162 20.495 13.419 1.00 0.00 C ATOM 625 O SER A 45 15.611 21.200 12.576 1.00 0.00 O ATOM 626 CB SER A 45 15.401 18.502 12.114 1.00 0.00 C ATOM 627 OG SER A 45 15.407 17.086 12.047 1.00 0.00 O ATOM 0 H SER A 45 14.084 19.200 14.482 1.00 0.00 H new ATOM 0 HA SER A 45 16.849 18.491 13.702 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.390 18.873 11.945 1.00 0.00 H new ATOM 0 HB3 SER A 45 16.026 18.909 11.320 1.00 0.00 H new ATOM 0 HG SER A 45 14.805 16.724 12.730 1.00 0.00 H new ATOM 633 N GLY A 46 17.003 20.979 14.329 1.00 0.00 N ATOM 634 CA GLY A 46 17.315 22.395 14.371 1.00 0.00 C ATOM 635 C GLY A 46 18.357 22.790 13.344 1.00 0.00 C ATOM 636 O GLY A 46 19.251 23.572 13.666 1.00 0.00 O ATOM 0 H GLY A 46 17.473 20.415 15.037 1.00 0.00 H new ATOM 0 HA2 GLY A 46 16.405 22.970 14.200 1.00 0.00 H new ATOM 0 HA3 GLY A 46 17.674 22.655 15.367 1.00 0.00 H new TER 640 GLY A 46 HETATM 641 ZN ZN A 201 -0.430 4.650 -0.384 1.00 0.00 ZN