USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 302 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 Set 1.1: A 24 HIS : no HD1:sc= -0.89 K(o=-1.1,f=-5.4!) USER MOD Set 1.2: A 25 HIS : no HD1:sc= -0.206 K(o=-1.1,f=-2.1) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 16:sc= 0.247 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0515 K(o=-0.051,f=-0.89) USER MOD Single : A 32 GLN : amide:sc= -2.42 K(o=-2.4,f=-3.7!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -138:sc= 0.296 (180deg=-0.0153) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -54:sc= 0.273 USER MOD Single : A 45 SER OG : rot 29:sc= 0.0818 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.703 -29.296 -7.999 1.00 0.00 N ATOM 2 CA GLY A 1 2.014 -28.813 -6.666 1.00 0.00 C ATOM 3 C GLY A 1 1.457 -27.428 -6.406 1.00 0.00 C ATOM 4 O GLY A 1 1.933 -26.444 -6.970 1.00 0.00 O ATOM 0 H1 GLY A 1 2.106 -30.246 -8.127 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.671 -29.338 -8.121 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.109 -28.650 -8.706 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.612 -29.507 -5.928 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.096 -28.797 -6.532 1.00 0.00 H new ATOM 8 N SER A 2 0.442 -27.352 -5.550 1.00 0.00 N ATOM 9 CA SER A 2 -0.185 -26.077 -5.220 1.00 0.00 C ATOM 10 C SER A 2 -0.514 -26.003 -3.732 1.00 0.00 C ATOM 11 O SER A 2 -1.023 -26.959 -3.149 1.00 0.00 O ATOM 12 CB SER A 2 -1.458 -25.883 -6.046 1.00 0.00 C ATOM 13 OG SER A 2 -2.445 -26.837 -5.694 1.00 0.00 O ATOM 0 H SER A 2 0.037 -28.157 -5.073 1.00 0.00 H new ATOM 0 HA SER A 2 0.520 -25.280 -5.458 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.848 -24.877 -5.889 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.224 -25.972 -7.107 1.00 0.00 H new ATOM 0 HG SER A 2 -3.249 -26.691 -6.235 1.00 0.00 H new ATOM 19 N SER A 3 -0.218 -24.858 -3.124 1.00 0.00 N ATOM 20 CA SER A 3 -0.478 -24.659 -1.703 1.00 0.00 C ATOM 21 C SER A 3 -1.723 -23.801 -1.494 1.00 0.00 C ATOM 22 O SER A 3 -1.744 -22.916 -0.640 1.00 0.00 O ATOM 23 CB SER A 3 0.728 -24.000 -1.030 1.00 0.00 C ATOM 24 OG SER A 3 1.846 -24.870 -1.025 1.00 0.00 O ATOM 0 H SER A 3 0.202 -24.055 -3.593 1.00 0.00 H new ATOM 0 HA SER A 3 -0.650 -25.635 -1.250 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.982 -23.079 -1.554 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.472 -23.725 -0.007 1.00 0.00 H new ATOM 0 HG SER A 3 2.604 -24.426 -0.591 1.00 0.00 H new ATOM 30 N GLY A 4 -2.759 -24.071 -2.282 1.00 0.00 N ATOM 31 CA GLY A 4 -3.993 -23.316 -2.169 1.00 0.00 C ATOM 32 C GLY A 4 -3.752 -21.857 -1.838 1.00 0.00 C ATOM 33 O GLY A 4 -3.957 -21.428 -0.703 1.00 0.00 O ATOM 0 H GLY A 4 -2.766 -24.799 -2.996 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.545 -23.386 -3.106 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.619 -23.762 -1.396 1.00 0.00 H new ATOM 37 N SER A 5 -3.314 -21.091 -2.832 1.00 0.00 N ATOM 38 CA SER A 5 -3.039 -19.671 -2.640 1.00 0.00 C ATOM 39 C SER A 5 -3.263 -18.895 -3.934 1.00 0.00 C ATOM 40 O SER A 5 -2.529 -19.064 -4.908 1.00 0.00 O ATOM 41 CB SER A 5 -1.603 -19.470 -2.153 1.00 0.00 C ATOM 42 OG SER A 5 -1.437 -18.188 -1.571 1.00 0.00 O ATOM 0 H SER A 5 -3.142 -21.429 -3.779 1.00 0.00 H new ATOM 0 HA SER A 5 -3.728 -19.291 -1.885 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.352 -20.240 -1.423 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.913 -19.586 -2.988 1.00 0.00 H new ATOM 0 HG SER A 5 -0.511 -18.085 -1.266 1.00 0.00 H new ATOM 48 N SER A 6 -4.283 -18.042 -3.936 1.00 0.00 N ATOM 49 CA SER A 6 -4.607 -17.240 -5.110 1.00 0.00 C ATOM 50 C SER A 6 -4.105 -15.809 -4.947 1.00 0.00 C ATOM 51 O SER A 6 -3.334 -15.312 -5.767 1.00 0.00 O ATOM 52 CB SER A 6 -6.118 -17.238 -5.351 1.00 0.00 C ATOM 53 OG SER A 6 -6.423 -16.819 -6.670 1.00 0.00 O ATOM 0 H SER A 6 -4.899 -17.889 -3.138 1.00 0.00 H new ATOM 0 HA SER A 6 -4.109 -17.685 -5.971 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.518 -18.238 -5.182 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.603 -16.575 -4.634 1.00 0.00 H new ATOM 0 HG SER A 6 -7.394 -16.828 -6.800 1.00 0.00 H new ATOM 59 N GLY A 7 -4.549 -15.151 -3.880 1.00 0.00 N ATOM 60 CA GLY A 7 -4.135 -13.783 -3.628 1.00 0.00 C ATOM 61 C GLY A 7 -5.163 -12.771 -4.094 1.00 0.00 C ATOM 62 O GLY A 7 -4.814 -11.737 -4.666 1.00 0.00 O ATOM 0 H GLY A 7 -5.187 -15.541 -3.186 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.958 -13.651 -2.561 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.188 -13.594 -4.134 1.00 0.00 H new ATOM 66 N THR A 8 -6.436 -13.067 -3.851 1.00 0.00 N ATOM 67 CA THR A 8 -7.518 -12.177 -4.252 1.00 0.00 C ATOM 68 C THR A 8 -8.660 -12.211 -3.243 1.00 0.00 C ATOM 69 O THR A 8 -9.138 -13.281 -2.868 1.00 0.00 O ATOM 70 CB THR A 8 -8.065 -12.550 -5.643 1.00 0.00 C ATOM 71 OG1 THR A 8 -8.727 -13.818 -5.585 1.00 0.00 O ATOM 72 CG2 THR A 8 -6.944 -12.604 -6.669 1.00 0.00 C ATOM 0 H THR A 8 -6.743 -13.917 -3.378 1.00 0.00 H new ATOM 0 HA THR A 8 -7.102 -11.170 -4.291 1.00 0.00 H new ATOM 0 HB THR A 8 -8.777 -11.782 -5.947 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.912 -14.048 -4.650 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.355 -12.869 -7.643 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.461 -11.629 -6.732 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.211 -13.353 -6.368 1.00 0.00 H new ATOM 80 N GLY A 9 -9.095 -11.032 -2.808 1.00 0.00 N ATOM 81 CA GLY A 9 -10.179 -10.950 -1.847 1.00 0.00 C ATOM 82 C GLY A 9 -9.856 -10.029 -0.686 1.00 0.00 C ATOM 83 O GLY A 9 -9.913 -8.808 -0.821 1.00 0.00 O ATOM 0 H GLY A 9 -8.716 -10.133 -3.104 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.079 -10.595 -2.349 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.399 -11.947 -1.466 1.00 0.00 H new ATOM 87 N GLU A 10 -9.518 -10.617 0.457 1.00 0.00 N ATOM 88 CA GLU A 10 -9.188 -9.840 1.646 1.00 0.00 C ATOM 89 C GLU A 10 -7.711 -9.456 1.652 1.00 0.00 C ATOM 90 O GLU A 10 -6.867 -10.177 1.120 1.00 0.00 O ATOM 91 CB GLU A 10 -9.525 -10.633 2.911 1.00 0.00 C ATOM 92 CG GLU A 10 -11.014 -10.865 3.105 1.00 0.00 C ATOM 93 CD GLU A 10 -11.503 -12.124 2.417 1.00 0.00 C ATOM 94 OE1 GLU A 10 -10.820 -12.594 1.483 1.00 0.00 O ATOM 95 OE2 GLU A 10 -12.570 -12.640 2.812 1.00 0.00 O ATOM 0 H GLU A 10 -9.465 -11.628 0.585 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.783 -8.927 1.629 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.018 -11.597 2.871 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.133 -10.102 3.778 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.232 -10.930 4.171 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.565 -10.007 2.719 1.00 0.00 H new ATOM 102 N LYS A 11 -7.406 -8.313 2.257 1.00 0.00 N ATOM 103 CA LYS A 11 -6.032 -7.831 2.335 1.00 0.00 C ATOM 104 C LYS A 11 -5.412 -7.730 0.945 1.00 0.00 C ATOM 105 O LYS A 11 -4.268 -8.125 0.719 1.00 0.00 O ATOM 106 CB LYS A 11 -5.192 -8.760 3.214 1.00 0.00 C ATOM 107 CG LYS A 11 -5.947 -9.313 4.409 1.00 0.00 C ATOM 108 CD LYS A 11 -5.053 -10.176 5.284 1.00 0.00 C ATOM 109 CE LYS A 11 -5.868 -11.069 6.206 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.085 -12.246 6.673 1.00 0.00 N ATOM 0 H LYS A 11 -8.092 -7.703 2.701 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.047 -6.836 2.780 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.829 -9.590 2.608 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.316 -8.217 3.568 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.349 -8.489 4.999 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.796 -9.902 4.063 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.411 -10.792 4.654 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.399 -9.538 5.879 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.204 -10.491 7.067 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.761 -11.411 5.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.676 -12.830 7.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.786 -12.811 5.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.246 -11.920 7.194 1.00 0.00 H new ATOM 124 N PRO A 12 -6.182 -7.188 -0.010 1.00 0.00 N ATOM 125 CA PRO A 12 -5.727 -7.021 -1.394 1.00 0.00 C ATOM 126 C PRO A 12 -4.645 -5.955 -1.524 1.00 0.00 C ATOM 127 O PRO A 12 -4.188 -5.652 -2.627 1.00 0.00 O ATOM 128 CB PRO A 12 -6.996 -6.589 -2.134 1.00 0.00 C ATOM 129 CG PRO A 12 -7.847 -5.956 -1.089 1.00 0.00 C ATOM 130 CD PRO A 12 -7.555 -6.695 0.187 1.00 0.00 C ATOM 0 HA PRO A 12 -5.276 -7.932 -1.788 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.767 -5.888 -2.936 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.498 -7.442 -2.590 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.616 -4.896 -0.987 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.903 -6.029 -1.349 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.626 -6.040 1.056 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.257 -7.514 0.347 1.00 0.00 H new ATOM 138 N TYR A 13 -4.239 -5.390 -0.393 1.00 0.00 N ATOM 139 CA TYR A 13 -3.211 -4.356 -0.381 1.00 0.00 C ATOM 140 C TYR A 13 -2.029 -4.772 0.490 1.00 0.00 C ATOM 141 O TYR A 13 -2.203 -5.172 1.640 1.00 0.00 O ATOM 142 CB TYR A 13 -3.793 -3.035 0.126 1.00 0.00 C ATOM 143 CG TYR A 13 -5.086 -2.643 -0.552 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.082 -2.017 -1.791 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.313 -2.901 0.048 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.262 -1.656 -2.413 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.498 -2.546 -0.567 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.467 -1.923 -1.798 1.00 0.00 C ATOM 149 OH TYR A 13 -8.644 -1.567 -2.415 1.00 0.00 O ATOM 0 H TYR A 13 -4.606 -5.630 0.528 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.856 -4.221 -1.403 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.964 -3.112 1.200 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.059 -2.243 -0.024 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.140 -1.809 -2.277 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.340 -3.387 1.012 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.241 -1.167 -3.376 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.443 -2.755 -0.087 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.401 -1.827 -1.850 1.00 0.00 H new ATOM 159 N GLU A 14 -0.827 -4.673 -0.069 1.00 0.00 N ATOM 160 CA GLU A 14 0.384 -5.039 0.656 1.00 0.00 C ATOM 161 C GLU A 14 1.596 -4.296 0.101 1.00 0.00 C ATOM 162 O GLU A 14 1.692 -4.053 -1.102 1.00 0.00 O ATOM 163 CB GLU A 14 0.617 -6.549 0.575 1.00 0.00 C ATOM 164 CG GLU A 14 1.460 -7.097 1.713 1.00 0.00 C ATOM 165 CD GLU A 14 1.744 -8.580 1.569 1.00 0.00 C ATOM 166 OE1 GLU A 14 1.688 -9.086 0.429 1.00 0.00 O ATOM 167 OE2 GLU A 14 2.022 -9.233 2.596 1.00 0.00 O ATOM 0 H GLU A 14 -0.666 -4.343 -1.021 1.00 0.00 H new ATOM 0 HA GLU A 14 0.252 -4.755 1.700 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.347 -7.057 0.571 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.104 -6.783 -0.372 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.404 -6.553 1.756 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.947 -6.920 2.658 1.00 0.00 H new ATOM 174 N CYS A 15 2.518 -3.936 0.988 1.00 0.00 N ATOM 175 CA CYS A 15 3.724 -3.220 0.589 1.00 0.00 C ATOM 176 C CYS A 15 4.648 -4.121 -0.225 1.00 0.00 C ATOM 177 O CYS A 15 4.342 -5.289 -0.462 1.00 0.00 O ATOM 178 CB CYS A 15 4.462 -2.695 1.823 1.00 0.00 C ATOM 179 SG CYS A 15 5.400 -1.162 1.531 1.00 0.00 S ATOM 0 H CYS A 15 2.453 -4.128 1.988 1.00 0.00 H new ATOM 0 HA CYS A 15 3.426 -2.377 -0.035 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.738 -2.519 2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.146 -3.465 2.179 1.00 0.00 H new ATOM 184 N ASP A 16 5.779 -3.569 -0.650 1.00 0.00 N ATOM 185 CA ASP A 16 6.749 -4.322 -1.437 1.00 0.00 C ATOM 186 C ASP A 16 8.106 -4.353 -0.741 1.00 0.00 C ATOM 187 O ASP A 16 8.716 -5.412 -0.593 1.00 0.00 O ATOM 188 CB ASP A 16 6.891 -3.711 -2.832 1.00 0.00 C ATOM 189 CG ASP A 16 7.665 -4.606 -3.780 1.00 0.00 C ATOM 190 OD1 ASP A 16 7.149 -5.689 -4.128 1.00 0.00 O ATOM 191 OD2 ASP A 16 8.785 -4.223 -4.175 1.00 0.00 O ATOM 0 H ASP A 16 6.047 -2.603 -0.463 1.00 0.00 H new ATOM 0 HA ASP A 16 6.386 -5.345 -1.533 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.900 -3.520 -3.245 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.395 -2.747 -2.754 1.00 0.00 H new ATOM 196 N VAL A 17 8.574 -3.183 -0.316 1.00 0.00 N ATOM 197 CA VAL A 17 9.860 -3.076 0.364 1.00 0.00 C ATOM 198 C VAL A 17 9.859 -3.867 1.668 1.00 0.00 C ATOM 199 O VAL A 17 10.752 -4.678 1.915 1.00 0.00 O ATOM 200 CB VAL A 17 10.213 -1.608 0.667 1.00 0.00 C ATOM 201 CG1 VAL A 17 11.514 -1.523 1.452 1.00 0.00 C ATOM 202 CG2 VAL A 17 10.305 -0.806 -0.622 1.00 0.00 C ATOM 0 H VAL A 17 8.082 -2.297 -0.431 1.00 0.00 H new ATOM 0 HA VAL A 17 10.610 -3.491 -0.309 1.00 0.00 H new ATOM 0 HB VAL A 17 9.419 -1.180 1.279 1.00 0.00 H new ATOM 0 HG11 VAL A 17 11.748 -0.478 1.657 1.00 0.00 H new ATOM 0 HG12 VAL A 17 11.407 -2.062 2.393 1.00 0.00 H new ATOM 0 HG13 VAL A 17 12.321 -1.967 0.869 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.555 0.229 -0.389 1.00 0.00 H new ATOM 0 HG22 VAL A 17 11.079 -1.232 -1.261 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.347 -0.840 -1.141 1.00 0.00 H new ATOM 212 N CYS A 18 8.851 -3.626 2.499 1.00 0.00 N ATOM 213 CA CYS A 18 8.733 -4.315 3.779 1.00 0.00 C ATOM 214 C CYS A 18 7.736 -5.467 3.686 1.00 0.00 C ATOM 215 O CYS A 18 7.763 -6.391 4.498 1.00 0.00 O ATOM 216 CB CYS A 18 8.297 -3.336 4.871 1.00 0.00 C ATOM 217 SG CYS A 18 6.561 -2.799 4.739 1.00 0.00 S ATOM 0 H CYS A 18 8.103 -2.958 2.309 1.00 0.00 H new ATOM 0 HA CYS A 18 9.711 -4.723 4.035 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.449 -3.803 5.844 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.942 -2.458 4.835 1.00 0.00 H new ATOM 222 N ARG A 19 6.858 -5.403 2.690 1.00 0.00 N ATOM 223 CA ARG A 19 5.852 -6.440 2.492 1.00 0.00 C ATOM 224 C ARG A 19 4.902 -6.511 3.683 1.00 0.00 C ATOM 225 O ARG A 19 4.663 -7.584 4.238 1.00 0.00 O ATOM 226 CB ARG A 19 6.524 -7.798 2.279 1.00 0.00 C ATOM 227 CG ARG A 19 7.353 -7.875 1.008 1.00 0.00 C ATOM 228 CD ARG A 19 6.473 -8.027 -0.223 1.00 0.00 C ATOM 229 NE ARG A 19 6.128 -9.422 -0.481 1.00 0.00 N ATOM 230 CZ ARG A 19 5.052 -9.800 -1.162 1.00 0.00 C ATOM 231 NH1 ARG A 19 4.220 -8.891 -1.650 1.00 0.00 N ATOM 232 NH2 ARG A 19 4.806 -11.089 -1.356 1.00 0.00 N ATOM 0 H ARG A 19 6.823 -4.645 2.008 1.00 0.00 H new ATOM 0 HA ARG A 19 5.274 -6.185 1.604 1.00 0.00 H new ATOM 0 HB2 ARG A 19 7.164 -8.015 3.134 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.758 -8.573 2.250 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.960 -6.975 0.913 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.041 -8.718 1.071 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.560 -7.447 -0.090 1.00 0.00 H new ATOM 0 HD3 ARG A 19 6.989 -7.615 -1.090 1.00 0.00 H new ATOM 0 HE ARG A 19 6.748 -10.146 -0.118 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.405 -7.899 -1.503 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.394 -9.184 -2.173 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.444 -11.792 -0.982 1.00 0.00 H new ATOM 0 HH22 ARG A 19 3.979 -11.377 -1.879 1.00 0.00 H new ATOM 246 N LYS A 20 4.363 -5.361 4.073 1.00 0.00 N ATOM 247 CA LYS A 20 3.438 -5.291 5.198 1.00 0.00 C ATOM 248 C LYS A 20 1.993 -5.410 4.723 1.00 0.00 C ATOM 249 O LYS A 20 1.662 -5.010 3.607 1.00 0.00 O ATOM 250 CB LYS A 20 3.629 -3.978 5.961 1.00 0.00 C ATOM 251 CG LYS A 20 2.846 -3.911 7.261 1.00 0.00 C ATOM 252 CD LYS A 20 3.376 -2.819 8.175 1.00 0.00 C ATOM 253 CE LYS A 20 2.425 -2.549 9.331 1.00 0.00 C ATOM 254 NZ LYS A 20 2.666 -3.471 10.475 1.00 0.00 N ATOM 0 H LYS A 20 4.551 -4.464 3.626 1.00 0.00 H new ATOM 0 HA LYS A 20 3.652 -6.126 5.865 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.689 -3.844 6.178 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.327 -3.149 5.321 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.794 -3.726 7.044 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.902 -4.873 7.771 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.351 -3.111 8.565 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.523 -1.903 7.602 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.543 -1.518 9.665 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.396 -2.658 8.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.998 -3.255 11.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.529 -4.454 10.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.640 -3.350 10.820 1.00 0.00 H new ATOM 268 N ALA A 21 1.137 -5.960 5.578 1.00 0.00 N ATOM 269 CA ALA A 21 -0.272 -6.127 5.246 1.00 0.00 C ATOM 270 C ALA A 21 -1.114 -5.007 5.847 1.00 0.00 C ATOM 271 O ALA A 21 -0.848 -4.543 6.956 1.00 0.00 O ATOM 272 CB ALA A 21 -0.771 -7.481 5.729 1.00 0.00 C ATOM 0 H ALA A 21 1.395 -6.297 6.505 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.372 -6.080 4.162 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.825 -7.592 5.474 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.196 -8.273 5.249 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.650 -7.549 6.810 1.00 0.00 H new ATOM 278 N PHE A 22 -2.131 -4.575 5.108 1.00 0.00 N ATOM 279 CA PHE A 22 -3.011 -3.507 5.568 1.00 0.00 C ATOM 280 C PHE A 22 -4.470 -3.840 5.272 1.00 0.00 C ATOM 281 O PHE A 22 -4.777 -4.525 4.297 1.00 0.00 O ATOM 282 CB PHE A 22 -2.633 -2.183 4.900 1.00 0.00 C ATOM 283 CG PHE A 22 -1.168 -1.865 4.985 1.00 0.00 C ATOM 284 CD1 PHE A 22 -0.275 -2.399 4.069 1.00 0.00 C ATOM 285 CD2 PHE A 22 -0.683 -1.034 5.982 1.00 0.00 C ATOM 286 CE1 PHE A 22 1.074 -2.108 4.145 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.665 -0.739 6.062 1.00 0.00 C ATOM 288 CZ PHE A 22 1.545 -1.278 5.143 1.00 0.00 C ATOM 0 H PHE A 22 -2.366 -4.948 4.188 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.890 -3.409 6.647 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.929 -2.217 3.851 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.199 -1.376 5.365 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.638 -3.050 3.287 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.366 -0.612 6.705 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.759 -2.529 3.424 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.030 -0.088 6.842 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.599 -1.051 5.205 1.00 0.00 H new ATOM 298 N SER A 23 -5.367 -3.351 6.123 1.00 0.00 N ATOM 299 CA SER A 23 -6.794 -3.600 5.957 1.00 0.00 C ATOM 300 C SER A 23 -7.431 -2.537 5.066 1.00 0.00 C ATOM 301 O SER A 23 -8.212 -2.851 4.167 1.00 0.00 O ATOM 302 CB SER A 23 -7.491 -3.624 7.319 1.00 0.00 C ATOM 303 OG SER A 23 -8.883 -3.848 7.175 1.00 0.00 O ATOM 0 H SER A 23 -5.130 -2.780 6.934 1.00 0.00 H new ATOM 0 HA SER A 23 -6.915 -4.571 5.478 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.056 -4.407 7.940 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.323 -2.678 7.834 1.00 0.00 H new ATOM 0 HG SER A 23 -9.306 -3.861 8.059 1.00 0.00 H new ATOM 309 N HIS A 24 -7.091 -1.278 5.323 1.00 0.00 N ATOM 310 CA HIS A 24 -7.628 -0.167 4.545 1.00 0.00 C ATOM 311 C HIS A 24 -6.613 0.314 3.512 1.00 0.00 C ATOM 312 O HIS A 24 -5.483 0.662 3.853 1.00 0.00 O ATOM 313 CB HIS A 24 -8.021 0.987 5.468 1.00 0.00 C ATOM 314 CG HIS A 24 -9.018 1.926 4.862 1.00 0.00 C ATOM 315 ND1 HIS A 24 -8.730 3.241 4.565 1.00 0.00 N ATOM 316 CD2 HIS A 24 -10.307 1.733 4.495 1.00 0.00 C ATOM 317 CE1 HIS A 24 -9.798 3.817 4.044 1.00 0.00 C ATOM 318 NE2 HIS A 24 -10.769 2.923 3.990 1.00 0.00 N ATOM 0 H HIS A 24 -6.446 -1.002 6.064 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.515 -0.519 4.019 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.433 0.579 6.391 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.125 1.546 5.739 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.867 0.814 4.583 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.866 4.844 3.718 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -11.709 3.090 3.631 1.00 0.00 H new ATOM 326 N HIS A 25 -7.025 0.330 2.248 1.00 0.00 N ATOM 327 CA HIS A 25 -6.151 0.768 1.166 1.00 0.00 C ATOM 328 C HIS A 25 -5.342 1.993 1.582 1.00 0.00 C ATOM 329 O HIS A 25 -4.142 2.073 1.323 1.00 0.00 O ATOM 330 CB HIS A 25 -6.973 1.086 -0.084 1.00 0.00 C ATOM 331 CG HIS A 25 -8.095 2.047 0.165 1.00 0.00 C ATOM 332 ND1 HIS A 25 -9.279 1.680 0.767 1.00 0.00 N ATOM 333 CD2 HIS A 25 -8.207 3.367 -0.109 1.00 0.00 C ATOM 334 CE1 HIS A 25 -10.073 2.733 0.852 1.00 0.00 C ATOM 335 NE2 HIS A 25 -9.445 3.770 0.327 1.00 0.00 N ATOM 0 H HIS A 25 -7.957 0.045 1.948 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.458 -0.043 0.941 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -6.314 1.500 -0.847 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -7.382 0.159 -0.485 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -7.461 3.988 -0.583 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -11.065 2.744 1.278 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -9.819 4.716 0.257 1.00 0.00 H new ATOM 343 N ALA A 26 -6.008 2.944 2.228 1.00 0.00 N ATOM 344 CA ALA A 26 -5.351 4.164 2.681 1.00 0.00 C ATOM 345 C ALA A 26 -4.100 3.844 3.493 1.00 0.00 C ATOM 346 O ALA A 26 -3.015 4.348 3.203 1.00 0.00 O ATOM 347 CB ALA A 26 -6.314 5.008 3.503 1.00 0.00 C ATOM 0 H ALA A 26 -7.002 2.893 2.450 1.00 0.00 H new ATOM 0 HA ALA A 26 -5.047 4.732 1.802 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.810 5.916 3.835 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.177 5.274 2.892 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.646 4.439 4.372 1.00 0.00 H new ATOM 353 N SER A 27 -4.259 3.005 4.511 1.00 0.00 N ATOM 354 CA SER A 27 -3.143 2.622 5.367 1.00 0.00 C ATOM 355 C SER A 27 -1.885 2.371 4.541 1.00 0.00 C ATOM 356 O SER A 27 -0.766 2.566 5.017 1.00 0.00 O ATOM 357 CB SER A 27 -3.496 1.370 6.172 1.00 0.00 C ATOM 358 OG SER A 27 -4.642 1.587 6.977 1.00 0.00 O ATOM 0 H SER A 27 -5.150 2.577 4.763 1.00 0.00 H new ATOM 0 HA SER A 27 -2.947 3.444 6.055 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.677 0.537 5.493 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.652 1.090 6.803 1.00 0.00 H new ATOM 0 HG SER A 27 -4.848 0.771 7.480 1.00 0.00 H new ATOM 364 N LEU A 28 -2.077 1.937 3.300 1.00 0.00 N ATOM 365 CA LEU A 28 -0.960 1.658 2.405 1.00 0.00 C ATOM 366 C LEU A 28 -0.450 2.940 1.755 1.00 0.00 C ATOM 367 O LEU A 28 0.717 3.303 1.902 1.00 0.00 O ATOM 368 CB LEU A 28 -1.381 0.658 1.327 1.00 0.00 C ATOM 369 CG LEU A 28 -0.271 0.166 0.397 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.785 -0.595 1.183 1.00 0.00 C ATOM 371 CD2 LEU A 28 -0.848 -0.706 -0.708 1.00 0.00 C ATOM 0 H LEU A 28 -2.996 1.771 2.891 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.152 1.226 2.996 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.827 -0.207 1.817 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.160 1.117 0.719 1.00 0.00 H new ATOM 0 HG LEU A 28 0.203 1.033 -0.063 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.567 -0.937 0.505 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.220 0.061 1.937 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.326 -1.455 1.671 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.044 -1.047 -1.360 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.348 -1.568 -0.267 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.566 -0.128 -1.290 1.00 0.00 H new ATOM 383 N THR A 29 -1.335 3.625 1.036 1.00 0.00 N ATOM 384 CA THR A 29 -0.976 4.867 0.363 1.00 0.00 C ATOM 385 C THR A 29 -0.287 5.832 1.322 1.00 0.00 C ATOM 386 O THR A 29 0.427 6.739 0.896 1.00 0.00 O ATOM 387 CB THR A 29 -2.214 5.558 -0.240 1.00 0.00 C ATOM 388 OG1 THR A 29 -1.824 6.391 -1.337 1.00 0.00 O ATOM 389 CG2 THR A 29 -2.932 6.394 0.809 1.00 0.00 C ATOM 0 H THR A 29 -2.306 3.340 0.905 1.00 0.00 H new ATOM 0 HA THR A 29 -0.289 4.604 -0.441 1.00 0.00 H new ATOM 0 HB THR A 29 -2.897 4.786 -0.596 1.00 0.00 H new ATOM 0 HG1 THR A 29 -2.617 6.825 -1.716 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.803 6.872 0.360 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.253 5.752 1.629 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.255 7.158 1.191 1.00 0.00 H new ATOM 397 N GLN A 30 -0.505 5.628 2.617 1.00 0.00 N ATOM 398 CA GLN A 30 0.097 6.481 3.636 1.00 0.00 C ATOM 399 C GLN A 30 1.421 5.901 4.119 1.00 0.00 C ATOM 400 O GLN A 30 2.444 6.587 4.133 1.00 0.00 O ATOM 401 CB GLN A 30 -0.860 6.653 4.817 1.00 0.00 C ATOM 402 CG GLN A 30 -1.810 7.829 4.664 1.00 0.00 C ATOM 403 CD GLN A 30 -3.101 7.641 5.437 1.00 0.00 C ATOM 404 OE1 GLN A 30 -3.674 6.551 5.455 1.00 0.00 O ATOM 405 NE2 GLN A 30 -3.566 8.705 6.081 1.00 0.00 N ATOM 0 H GLN A 30 -1.093 4.881 2.986 1.00 0.00 H new ATOM 0 HA GLN A 30 0.291 7.456 3.189 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.442 5.740 4.938 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.278 6.783 5.729 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.315 8.738 5.006 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.040 7.970 3.608 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.059 9.589 6.039 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.431 8.639 6.618 1.00 0.00 H new ATOM 414 N HIS A 31 1.397 4.632 4.515 1.00 0.00 N ATOM 415 CA HIS A 31 2.597 3.959 4.999 1.00 0.00 C ATOM 416 C HIS A 31 3.695 3.978 3.940 1.00 0.00 C ATOM 417 O HIS A 31 4.846 4.303 4.233 1.00 0.00 O ATOM 418 CB HIS A 31 2.275 2.516 5.390 1.00 0.00 C ATOM 419 CG HIS A 31 3.450 1.592 5.291 1.00 0.00 C ATOM 420 ND1 HIS A 31 4.352 1.410 6.318 1.00 0.00 N ATOM 421 CD2 HIS A 31 3.868 0.796 4.280 1.00 0.00 C ATOM 422 CE1 HIS A 31 5.275 0.542 5.942 1.00 0.00 C ATOM 423 NE2 HIS A 31 5.003 0.154 4.709 1.00 0.00 N ATOM 0 H HIS A 31 0.560 4.049 4.510 1.00 0.00 H new ATOM 0 HA HIS A 31 2.955 4.495 5.878 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.897 2.501 6.412 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.476 2.144 4.749 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.313 1.873 7.226 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.396 0.686 3.315 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.109 0.207 6.541 1.00 0.00 H new ATOM 431 N GLN A 32 3.332 3.629 2.710 1.00 0.00 N ATOM 432 CA GLN A 32 4.288 3.606 1.610 1.00 0.00 C ATOM 433 C GLN A 32 5.265 4.772 1.712 1.00 0.00 C ATOM 434 O GLN A 32 6.407 4.679 1.262 1.00 0.00 O ATOM 435 CB GLN A 32 3.554 3.656 0.268 1.00 0.00 C ATOM 436 CG GLN A 32 3.025 2.305 -0.187 1.00 0.00 C ATOM 437 CD GLN A 32 4.129 1.288 -0.401 1.00 0.00 C ATOM 438 OE1 GLN A 32 5.312 1.598 -0.254 1.00 0.00 O ATOM 439 NE2 GLN A 32 3.748 0.065 -0.750 1.00 0.00 N ATOM 0 H GLN A 32 2.383 3.359 2.451 1.00 0.00 H new ATOM 0 HA GLN A 32 4.854 2.676 1.673 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.722 4.356 0.344 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.230 4.047 -0.492 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.325 1.924 0.556 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.468 2.431 -1.115 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.757 -0.148 -0.861 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.447 -0.661 -0.907 1.00 0.00 H new ATOM 448 N ARG A 33 4.808 5.870 2.306 1.00 0.00 N ATOM 449 CA ARG A 33 5.641 7.055 2.466 1.00 0.00 C ATOM 450 C ARG A 33 6.999 6.690 3.058 1.00 0.00 C ATOM 451 O ARG A 33 8.043 7.022 2.497 1.00 0.00 O ATOM 452 CB ARG A 33 4.942 8.080 3.361 1.00 0.00 C ATOM 453 CG ARG A 33 3.760 8.765 2.694 1.00 0.00 C ATOM 454 CD ARG A 33 2.942 9.564 3.696 1.00 0.00 C ATOM 455 NE ARG A 33 3.521 10.881 3.950 1.00 0.00 N ATOM 456 CZ ARG A 33 3.310 11.574 5.063 1.00 0.00 C ATOM 457 NH1 ARG A 33 2.537 11.080 6.019 1.00 0.00 N ATOM 458 NH2 ARG A 33 3.873 12.765 5.221 1.00 0.00 N ATOM 0 H ARG A 33 3.865 5.963 2.684 1.00 0.00 H new ATOM 0 HA ARG A 33 5.799 7.492 1.480 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.599 7.583 4.268 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.665 8.837 3.666 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.119 9.427 1.906 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.125 8.017 2.218 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.925 9.681 3.322 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.875 9.011 4.633 1.00 0.00 H new ATOM 0 HE ARG A 33 4.120 11.291 3.233 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.102 10.165 5.901 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.377 11.615 6.873 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.468 13.149 4.487 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.710 13.297 6.076 1.00 0.00 H new ATOM 472 N VAL A 34 6.977 6.003 4.197 1.00 0.00 N ATOM 473 CA VAL A 34 8.205 5.592 4.865 1.00 0.00 C ATOM 474 C VAL A 34 9.246 5.116 3.858 1.00 0.00 C ATOM 475 O VAL A 34 10.449 5.179 4.115 1.00 0.00 O ATOM 476 CB VAL A 34 7.940 4.467 5.884 1.00 0.00 C ATOM 477 CG1 VAL A 34 7.084 4.978 7.032 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.280 3.278 5.203 1.00 0.00 C ATOM 0 H VAL A 34 6.122 5.720 4.675 1.00 0.00 H new ATOM 0 HA VAL A 34 8.587 6.467 5.392 1.00 0.00 H new ATOM 0 HB VAL A 34 8.895 4.138 6.294 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.907 4.170 7.742 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.600 5.796 7.535 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.130 5.335 6.644 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.100 2.492 5.937 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.332 3.590 4.765 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.935 2.898 4.419 1.00 0.00 H new ATOM 488 N HIS A 35 8.776 4.639 2.710 1.00 0.00 N ATOM 489 CA HIS A 35 9.666 4.153 1.662 1.00 0.00 C ATOM 490 C HIS A 35 9.730 5.141 0.501 1.00 0.00 C ATOM 491 O HIS A 35 9.095 4.940 -0.534 1.00 0.00 O ATOM 492 CB HIS A 35 9.198 2.787 1.159 1.00 0.00 C ATOM 493 CG HIS A 35 8.780 1.856 2.255 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.563 1.593 3.359 1.00 0.00 N ATOM 495 CD2 HIS A 35 7.651 1.126 2.414 1.00 0.00 C ATOM 496 CE1 HIS A 35 8.936 0.740 4.148 1.00 0.00 C ATOM 497 NE2 HIS A 35 7.773 0.441 3.598 1.00 0.00 N ATOM 0 H HIS A 35 7.784 4.579 2.482 1.00 0.00 H new ATOM 0 HA HIS A 35 10.665 4.053 2.086 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.361 2.928 0.475 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.003 2.324 0.588 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.483 1.995 3.538 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.811 1.089 1.736 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.310 0.353 5.084 1.00 0.00 H new ATOM 505 N SER A 36 10.501 6.209 0.681 1.00 0.00 N ATOM 506 CA SER A 36 10.644 7.231 -0.349 1.00 0.00 C ATOM 507 C SER A 36 12.064 7.789 -0.367 1.00 0.00 C ATOM 508 O SER A 36 12.755 7.790 0.651 1.00 0.00 O ATOM 509 CB SER A 36 9.641 8.363 -0.117 1.00 0.00 C ATOM 510 OG SER A 36 9.316 9.013 -1.334 1.00 0.00 O ATOM 0 H SER A 36 11.036 6.389 1.531 1.00 0.00 H new ATOM 0 HA SER A 36 10.442 6.769 -1.315 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.735 7.963 0.339 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.059 9.085 0.585 1.00 0.00 H new ATOM 0 HG SER A 36 8.672 9.731 -1.160 1.00 0.00 H new ATOM 516 N GLY A 37 12.492 8.264 -1.533 1.00 0.00 N ATOM 517 CA GLY A 37 13.827 8.818 -1.663 1.00 0.00 C ATOM 518 C GLY A 37 13.967 10.159 -0.970 1.00 0.00 C ATOM 519 O GLY A 37 13.324 11.134 -1.355 1.00 0.00 O ATOM 0 H GLY A 37 11.938 8.275 -2.389 1.00 0.00 H new ATOM 0 HA2 GLY A 37 14.550 8.118 -1.244 1.00 0.00 H new ATOM 0 HA3 GLY A 37 14.069 8.931 -2.720 1.00 0.00 H new ATOM 523 N GLU A 38 14.810 10.207 0.057 1.00 0.00 N ATOM 524 CA GLU A 38 15.030 11.438 0.807 1.00 0.00 C ATOM 525 C GLU A 38 16.328 12.114 0.374 1.00 0.00 C ATOM 526 O GLU A 38 17.194 11.488 -0.239 1.00 0.00 O ATOM 527 CB GLU A 38 15.070 11.147 2.308 1.00 0.00 C ATOM 528 CG GLU A 38 13.695 11.071 2.950 1.00 0.00 C ATOM 529 CD GLU A 38 13.186 12.425 3.403 1.00 0.00 C ATOM 530 OE1 GLU A 38 13.467 12.810 4.557 1.00 0.00 O ATOM 531 OE2 GLU A 38 12.507 13.101 2.601 1.00 0.00 O ATOM 0 H GLU A 38 15.351 9.408 0.388 1.00 0.00 H new ATOM 0 HA GLU A 38 14.201 12.114 0.598 1.00 0.00 H new ATOM 0 HB2 GLU A 38 15.591 10.204 2.473 1.00 0.00 H new ATOM 0 HB3 GLU A 38 15.651 11.924 2.805 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.990 10.641 2.239 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.735 10.397 3.806 1.00 0.00 H new ATOM 538 N LYS A 39 16.457 13.396 0.696 1.00 0.00 N ATOM 539 CA LYS A 39 17.648 14.159 0.343 1.00 0.00 C ATOM 540 C LYS A 39 18.441 14.539 1.589 1.00 0.00 C ATOM 541 O LYS A 39 18.367 15.665 2.082 1.00 0.00 O ATOM 542 CB LYS A 39 17.260 15.421 -0.432 1.00 0.00 C ATOM 543 CG LYS A 39 18.428 16.082 -1.143 1.00 0.00 C ATOM 544 CD LYS A 39 18.065 17.471 -1.639 1.00 0.00 C ATOM 545 CE LYS A 39 18.175 18.506 -0.529 1.00 0.00 C ATOM 546 NZ LYS A 39 19.590 18.882 -0.259 1.00 0.00 N ATOM 0 H LYS A 39 15.750 13.930 1.202 1.00 0.00 H new ATOM 0 HA LYS A 39 18.276 13.531 -0.288 1.00 0.00 H new ATOM 0 HB2 LYS A 39 16.496 15.166 -1.166 1.00 0.00 H new ATOM 0 HB3 LYS A 39 16.813 16.137 0.257 1.00 0.00 H new ATOM 0 HG2 LYS A 39 19.278 16.148 -0.464 1.00 0.00 H new ATOM 0 HG3 LYS A 39 18.740 15.464 -1.985 1.00 0.00 H new ATOM 0 HD2 LYS A 39 18.723 17.748 -2.463 1.00 0.00 H new ATOM 0 HD3 LYS A 39 17.048 17.464 -2.032 1.00 0.00 H new ATOM 0 HE2 LYS A 39 17.609 19.396 -0.805 1.00 0.00 H new ATOM 0 HE3 LYS A 39 17.724 18.111 0.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 19.742 18.949 0.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 20.223 18.159 -0.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 19.795 19.801 -0.700 1.00 0.00 H new ATOM 560 N PRO A 40 19.219 13.580 2.112 1.00 0.00 N ATOM 561 CA PRO A 40 20.042 13.792 3.306 1.00 0.00 C ATOM 562 C PRO A 40 21.212 14.735 3.045 1.00 0.00 C ATOM 563 O PRO A 40 21.799 15.284 3.977 1.00 0.00 O ATOM 564 CB PRO A 40 20.552 12.387 3.640 1.00 0.00 C ATOM 565 CG PRO A 40 20.524 11.657 2.342 1.00 0.00 C ATOM 566 CD PRO A 40 19.356 12.215 1.577 1.00 0.00 C ATOM 0 HA PRO A 40 19.476 14.258 4.113 1.00 0.00 H new ATOM 0 HB2 PRO A 40 21.560 12.419 4.055 1.00 0.00 H new ATOM 0 HB3 PRO A 40 19.918 11.901 4.381 1.00 0.00 H new ATOM 0 HG2 PRO A 40 21.455 11.801 1.793 1.00 0.00 H new ATOM 0 HG3 PRO A 40 20.410 10.585 2.500 1.00 0.00 H new ATOM 0 HD2 PRO A 40 19.545 12.221 0.503 1.00 0.00 H new ATOM 0 HD3 PRO A 40 18.452 11.627 1.738 1.00 0.00 H new ATOM 574 N SER A 41 21.544 14.919 1.771 1.00 0.00 N ATOM 575 CA SER A 41 22.646 15.793 1.388 1.00 0.00 C ATOM 576 C SER A 41 22.504 16.241 -0.064 1.00 0.00 C ATOM 577 O SER A 41 22.010 15.497 -0.910 1.00 0.00 O ATOM 578 CB SER A 41 23.985 15.078 1.584 1.00 0.00 C ATOM 579 OG SER A 41 24.171 14.068 0.608 1.00 0.00 O ATOM 0 H SER A 41 21.066 14.475 0.987 1.00 0.00 H new ATOM 0 HA SER A 41 22.617 16.675 2.028 1.00 0.00 H new ATOM 0 HB2 SER A 41 24.799 15.801 1.524 1.00 0.00 H new ATOM 0 HB3 SER A 41 24.023 14.637 2.580 1.00 0.00 H new ATOM 0 HG SER A 41 25.034 13.627 0.754 1.00 0.00 H new ATOM 585 N GLY A 42 22.943 17.464 -0.345 1.00 0.00 N ATOM 586 CA GLY A 42 22.856 17.992 -1.694 1.00 0.00 C ATOM 587 C GLY A 42 22.921 19.506 -1.730 1.00 0.00 C ATOM 588 O GLY A 42 23.412 20.150 -0.803 1.00 0.00 O ATOM 0 H GLY A 42 23.357 18.099 0.338 1.00 0.00 H new ATOM 0 HA2 GLY A 42 23.668 17.582 -2.294 1.00 0.00 H new ATOM 0 HA3 GLY A 42 21.924 17.661 -2.151 1.00 0.00 H new ATOM 592 N PRO A 43 22.418 20.098 -2.824 1.00 0.00 N ATOM 593 CA PRO A 43 22.411 21.553 -3.004 1.00 0.00 C ATOM 594 C PRO A 43 21.437 22.249 -2.059 1.00 0.00 C ATOM 595 O PRO A 43 20.598 21.603 -1.432 1.00 0.00 O ATOM 596 CB PRO A 43 21.964 21.728 -4.457 1.00 0.00 C ATOM 597 CG PRO A 43 21.180 20.499 -4.763 1.00 0.00 C ATOM 598 CD PRO A 43 21.817 19.393 -3.968 1.00 0.00 C ATOM 0 HA PRO A 43 23.383 21.996 -2.787 1.00 0.00 H new ATOM 0 HB2 PRO A 43 21.357 22.625 -4.579 1.00 0.00 H new ATOM 0 HB3 PRO A 43 22.819 21.828 -5.125 1.00 0.00 H new ATOM 0 HG2 PRO A 43 20.133 20.625 -4.487 1.00 0.00 H new ATOM 0 HG3 PRO A 43 21.204 20.276 -5.830 1.00 0.00 H new ATOM 0 HD2 PRO A 43 21.082 18.656 -3.645 1.00 0.00 H new ATOM 0 HD3 PRO A 43 22.568 18.860 -4.551 1.00 0.00 H new ATOM 606 N SER A 44 21.555 23.569 -1.963 1.00 0.00 N ATOM 607 CA SER A 44 20.687 24.353 -1.092 1.00 0.00 C ATOM 608 C SER A 44 19.336 24.604 -1.754 1.00 0.00 C ATOM 609 O SER A 44 18.848 25.733 -1.786 1.00 0.00 O ATOM 610 CB SER A 44 21.350 25.686 -0.740 1.00 0.00 C ATOM 611 OG SER A 44 20.615 26.374 0.256 1.00 0.00 O ATOM 0 H SER A 44 22.243 24.118 -2.478 1.00 0.00 H new ATOM 0 HA SER A 44 20.524 23.784 -0.177 1.00 0.00 H new ATOM 0 HB2 SER A 44 22.366 25.508 -0.389 1.00 0.00 H new ATOM 0 HB3 SER A 44 21.425 26.305 -1.634 1.00 0.00 H new ATOM 0 HG SER A 44 19.682 26.465 -0.030 1.00 0.00 H new ATOM 617 N SER A 45 18.737 23.541 -2.283 1.00 0.00 N ATOM 618 CA SER A 45 17.444 23.645 -2.949 1.00 0.00 C ATOM 619 C SER A 45 16.638 22.362 -2.774 1.00 0.00 C ATOM 620 O SER A 45 16.959 21.329 -3.360 1.00 0.00 O ATOM 621 CB SER A 45 17.635 23.942 -4.437 1.00 0.00 C ATOM 622 OG SER A 45 17.695 25.338 -4.675 1.00 0.00 O ATOM 0 H SER A 45 19.127 22.599 -2.263 1.00 0.00 H new ATOM 0 HA SER A 45 16.892 24.465 -2.490 1.00 0.00 H new ATOM 0 HB2 SER A 45 18.552 23.470 -4.790 1.00 0.00 H new ATOM 0 HB3 SER A 45 16.813 23.508 -5.006 1.00 0.00 H new ATOM 0 HG SER A 45 18.063 25.789 -3.886 1.00 0.00 H new ATOM 628 N GLY A 46 15.587 22.436 -1.962 1.00 0.00 N ATOM 629 CA GLY A 46 14.751 21.274 -1.723 1.00 0.00 C ATOM 630 C GLY A 46 13.388 21.644 -1.173 1.00 0.00 C ATOM 631 O GLY A 46 12.407 20.981 -1.507 1.00 0.00 O ATOM 0 H GLY A 46 15.300 23.280 -1.466 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.626 20.722 -2.655 1.00 0.00 H new ATOM 0 HA3 GLY A 46 15.253 20.607 -1.023 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 181 6.389 -0.859 3.686 1.00 0.00 ZN