USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 300 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 Set 1.1: A 14 LYS NZ :NH3+ -115:sc= 0.261 (180deg=-0.201) USER MOD Set 1.2: A 16 ASN : amide:sc= 0.244 K(o=0.5,f=-0.91) 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 23:sc= 0.397 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0263) USER MOD Single : A 11 HIS : no HD1:sc= -1.91! C(o=-1.9!,f=-3.2!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.223 USER MOD Single : A 27 HIS : no HD1:sc= -2.11! C(o=-2.1!,f=-3.2!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 ASN : amide:sc= 0.0834 K(o=0.083,f=-5.3!) USER MOD Single : A 41 SER OG : rot 43:sc= 0.371 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.427 -19.302 -1.595 1.00 0.00 N ATOM 2 CA GLY A 1 14.453 -19.122 -0.534 1.00 0.00 C ATOM 3 C GLY A 1 13.039 -18.989 -1.062 1.00 0.00 C ATOM 4 O GLY A 1 12.435 -17.919 -0.976 1.00 0.00 O ATOM 0 H1 GLY A 1 16.378 -19.388 -1.182 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.202 -20.165 -2.130 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.400 -18.482 -2.234 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.504 -19.970 0.150 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.708 -18.232 0.042 1.00 0.00 H new ATOM 8 N SER A 2 12.509 -20.077 -1.613 1.00 0.00 N ATOM 9 CA SER A 2 11.158 -20.075 -2.162 1.00 0.00 C ATOM 10 C SER A 2 10.196 -19.336 -1.237 1.00 0.00 C ATOM 11 O SER A 2 9.376 -18.536 -1.688 1.00 0.00 O ATOM 12 CB SER A 2 10.673 -21.509 -2.381 1.00 0.00 C ATOM 13 OG SER A 2 11.102 -22.007 -3.637 1.00 0.00 O ATOM 0 H SER A 2 12.995 -20.971 -1.691 1.00 0.00 H new ATOM 0 HA SER A 2 11.182 -19.556 -3.120 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.051 -22.150 -1.584 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.585 -21.540 -2.326 1.00 0.00 H new ATOM 0 HG SER A 2 10.780 -22.926 -3.752 1.00 0.00 H new ATOM 19 N SER A 3 10.303 -19.610 0.059 1.00 0.00 N ATOM 20 CA SER A 3 9.441 -18.975 1.048 1.00 0.00 C ATOM 21 C SER A 3 9.130 -17.534 0.653 1.00 0.00 C ATOM 22 O SER A 3 9.989 -16.821 0.138 1.00 0.00 O ATOM 23 CB SER A 3 10.102 -19.006 2.428 1.00 0.00 C ATOM 24 OG SER A 3 11.359 -18.351 2.405 1.00 0.00 O ATOM 0 H SER A 3 10.978 -20.268 0.448 1.00 0.00 H new ATOM 0 HA SER A 3 8.505 -19.533 1.089 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.451 -18.525 3.158 1.00 0.00 H new ATOM 0 HB3 SER A 3 10.232 -20.039 2.749 1.00 0.00 H new ATOM 0 HG SER A 3 11.761 -18.383 3.298 1.00 0.00 H new ATOM 30 N GLY A 4 7.893 -17.114 0.899 1.00 0.00 N ATOM 31 CA GLY A 4 7.489 -15.761 0.563 1.00 0.00 C ATOM 32 C GLY A 4 6.250 -15.726 -0.311 1.00 0.00 C ATOM 33 O GLY A 4 5.336 -14.937 -0.072 1.00 0.00 O ATOM 0 H GLY A 4 7.164 -17.686 1.325 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.299 -15.204 1.480 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.307 -15.258 0.048 1.00 0.00 H new ATOM 37 N SER A 5 6.221 -16.582 -1.327 1.00 0.00 N ATOM 38 CA SER A 5 5.088 -16.642 -2.243 1.00 0.00 C ATOM 39 C SER A 5 3.771 -16.488 -1.489 1.00 0.00 C ATOM 40 O SER A 5 2.894 -15.726 -1.897 1.00 0.00 O ATOM 41 CB SER A 5 5.097 -17.964 -3.012 1.00 0.00 C ATOM 42 OG SER A 5 4.064 -17.997 -3.983 1.00 0.00 O ATOM 0 H SER A 5 6.969 -17.243 -1.537 1.00 0.00 H new ATOM 0 HA SER A 5 5.180 -15.818 -2.950 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.063 -18.098 -3.499 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.973 -18.794 -2.316 1.00 0.00 H new ATOM 0 HG SER A 5 4.092 -18.852 -4.462 1.00 0.00 H new ATOM 48 N SER A 6 3.639 -17.217 -0.386 1.00 0.00 N ATOM 49 CA SER A 6 2.428 -17.166 0.425 1.00 0.00 C ATOM 50 C SER A 6 1.880 -15.743 0.493 1.00 0.00 C ATOM 51 O SER A 6 2.576 -14.817 0.907 1.00 0.00 O ATOM 52 CB SER A 6 2.711 -17.683 1.836 1.00 0.00 C ATOM 53 OG SER A 6 3.529 -16.778 2.557 1.00 0.00 O ATOM 0 H SER A 6 4.356 -17.851 -0.033 1.00 0.00 H new ATOM 0 HA SER A 6 1.679 -17.804 -0.044 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.771 -17.831 2.368 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.201 -18.655 1.779 1.00 0.00 H new ATOM 0 HG SER A 6 3.448 -15.882 2.168 1.00 0.00 H new ATOM 59 N GLY A 7 0.626 -15.579 0.082 1.00 0.00 N ATOM 60 CA GLY A 7 0.005 -14.267 0.104 1.00 0.00 C ATOM 61 C GLY A 7 -1.378 -14.271 -0.517 1.00 0.00 C ATOM 62 O GLY A 7 -1.519 -14.352 -1.738 1.00 0.00 O ATOM 0 H GLY A 7 0.030 -16.330 -0.265 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.063 -13.918 1.134 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.638 -13.559 -0.431 1.00 0.00 H new ATOM 66 N THR A 8 -2.404 -14.184 0.324 1.00 0.00 N ATOM 67 CA THR A 8 -3.782 -14.180 -0.149 1.00 0.00 C ATOM 68 C THR A 8 -4.358 -12.768 -0.153 1.00 0.00 C ATOM 69 O THR A 8 -4.027 -11.949 0.704 1.00 0.00 O ATOM 70 CB THR A 8 -4.676 -15.085 0.718 1.00 0.00 C ATOM 71 OG1 THR A 8 -4.615 -14.668 2.087 1.00 0.00 O ATOM 72 CG2 THR A 8 -4.245 -16.540 0.606 1.00 0.00 C ATOM 0 H THR A 8 -2.306 -14.115 1.337 1.00 0.00 H new ATOM 0 HA THR A 8 -3.767 -14.566 -1.168 1.00 0.00 H new ATOM 0 HB THR A 8 -5.701 -14.998 0.357 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.188 -15.248 2.631 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.891 -17.160 1.227 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.321 -16.863 -0.432 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.213 -16.641 0.943 1.00 0.00 H new ATOM 80 N LYS A 9 -5.224 -12.490 -1.121 1.00 0.00 N ATOM 81 CA LYS A 9 -5.849 -11.178 -1.236 1.00 0.00 C ATOM 82 C LYS A 9 -7.190 -11.149 -0.509 1.00 0.00 C ATOM 83 O LYS A 9 -8.245 -11.274 -1.130 1.00 0.00 O ATOM 84 CB LYS A 9 -6.047 -10.811 -2.708 1.00 0.00 C ATOM 85 CG LYS A 9 -6.344 -9.338 -2.934 1.00 0.00 C ATOM 86 CD LYS A 9 -5.068 -8.534 -3.118 1.00 0.00 C ATOM 87 CE LYS A 9 -5.369 -7.082 -3.457 1.00 0.00 C ATOM 88 NZ LYS A 9 -5.858 -6.928 -4.855 1.00 0.00 N ATOM 0 H LYS A 9 -5.509 -13.157 -1.838 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.188 -10.446 -0.772 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.150 -11.082 -3.265 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.866 -11.405 -3.115 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.977 -9.224 -3.814 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.904 -8.944 -2.086 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.473 -8.580 -2.206 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.468 -8.978 -3.913 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.118 -6.696 -2.766 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.469 -6.483 -3.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.955 -5.917 -5.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.179 -7.365 -5.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.782 -7.394 -4.953 1.00 0.00 H new ATOM 102 N GLU A 10 -7.140 -10.981 0.809 1.00 0.00 N ATOM 103 CA GLU A 10 -8.352 -10.935 1.618 1.00 0.00 C ATOM 104 C GLU A 10 -9.055 -9.588 1.469 1.00 0.00 C ATOM 105 O GLU A 10 -10.262 -9.528 1.232 1.00 0.00 O ATOM 106 CB GLU A 10 -8.019 -11.189 3.090 1.00 0.00 C ATOM 107 CG GLU A 10 -7.512 -12.594 3.366 1.00 0.00 C ATOM 108 CD GLU A 10 -8.618 -13.630 3.333 1.00 0.00 C ATOM 109 OE1 GLU A 10 -9.619 -13.451 4.058 1.00 0.00 O ATOM 110 OE2 GLU A 10 -8.484 -14.620 2.584 1.00 0.00 O ATOM 0 H GLU A 10 -6.275 -10.875 1.338 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.024 -11.717 1.265 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.266 -10.470 3.413 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.910 -11.009 3.692 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.754 -12.854 2.628 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.027 -12.616 4.342 1.00 0.00 H new ATOM 117 N HIS A 11 -8.291 -8.510 1.611 1.00 0.00 N ATOM 118 CA HIS A 11 -8.840 -7.164 1.493 1.00 0.00 C ATOM 119 C HIS A 11 -8.519 -6.565 0.127 1.00 0.00 C ATOM 120 O HIS A 11 -7.450 -6.790 -0.441 1.00 0.00 O ATOM 121 CB HIS A 11 -8.286 -6.265 2.599 1.00 0.00 C ATOM 122 CG HIS A 11 -8.257 -6.921 3.945 1.00 0.00 C ATOM 123 ND1 HIS A 11 -7.668 -6.345 5.051 1.00 0.00 N ATOM 124 CD2 HIS A 11 -8.750 -8.112 4.361 1.00 0.00 C ATOM 125 CE1 HIS A 11 -7.799 -7.153 6.088 1.00 0.00 C ATOM 126 NE2 HIS A 11 -8.452 -8.232 5.696 1.00 0.00 N ATOM 0 H HIS A 11 -7.291 -8.542 1.808 1.00 0.00 H new ATOM 0 HA HIS A 11 -9.923 -7.230 1.597 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.275 -5.956 2.333 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -8.891 -5.360 2.658 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -9.279 -8.833 3.755 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -7.434 -6.963 7.087 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -8.695 -9.026 6.289 1.00 0.00 H new ATOM 134 N PRO A 12 -9.466 -5.784 -0.415 1.00 0.00 N ATOM 135 CA PRO A 12 -9.307 -5.137 -1.721 1.00 0.00 C ATOM 136 C PRO A 12 -8.266 -4.023 -1.693 1.00 0.00 C ATOM 137 O PRO A 12 -7.836 -3.535 -2.739 1.00 0.00 O ATOM 138 CB PRO A 12 -10.697 -4.563 -2.004 1.00 0.00 C ATOM 139 CG PRO A 12 -11.308 -4.369 -0.659 1.00 0.00 C ATOM 140 CD PRO A 12 -10.764 -5.472 0.206 1.00 0.00 C ATOM 0 HA PRO A 12 -8.956 -5.835 -2.481 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.633 -3.621 -2.549 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.290 -5.245 -2.614 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.052 -3.391 -0.251 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.396 -4.416 -0.714 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.647 -5.151 1.241 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.424 -6.339 0.214 1.00 0.00 H new ATOM 148 N PHE A 13 -7.864 -3.625 -0.491 1.00 0.00 N ATOM 149 CA PHE A 13 -6.873 -2.568 -0.327 1.00 0.00 C ATOM 150 C PHE A 13 -5.622 -3.097 0.367 1.00 0.00 C ATOM 151 O PHE A 13 -5.688 -3.612 1.484 1.00 0.00 O ATOM 152 CB PHE A 13 -7.463 -1.407 0.476 1.00 0.00 C ATOM 153 CG PHE A 13 -8.763 -0.895 -0.075 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.783 -0.093 -1.205 1.00 0.00 C ATOM 155 CD2 PHE A 13 -9.965 -1.217 0.535 1.00 0.00 C ATOM 156 CE1 PHE A 13 -9.978 0.380 -1.714 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.163 -0.747 0.030 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.169 0.051 -1.097 1.00 0.00 C ATOM 0 H PHE A 13 -8.209 -4.019 0.384 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.593 -2.211 -1.318 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.616 -1.729 1.506 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.742 -0.590 0.501 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.855 0.165 -1.693 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.966 -1.843 1.415 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.980 1.007 -2.594 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.093 -1.004 0.516 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.104 0.417 -1.495 1.00 0.00 H new ATOM 168 N LYS A 14 -4.482 -2.969 -0.303 1.00 0.00 N ATOM 169 CA LYS A 14 -3.214 -3.433 0.248 1.00 0.00 C ATOM 170 C LYS A 14 -2.122 -2.384 0.059 1.00 0.00 C ATOM 171 O LYS A 14 -1.747 -2.059 -1.068 1.00 0.00 O ATOM 172 CB LYS A 14 -2.795 -4.745 -0.418 1.00 0.00 C ATOM 173 CG LYS A 14 -1.365 -5.155 -0.110 1.00 0.00 C ATOM 174 CD LYS A 14 -0.391 -4.586 -1.128 1.00 0.00 C ATOM 175 CE LYS A 14 0.898 -5.393 -1.178 1.00 0.00 C ATOM 176 NZ LYS A 14 1.854 -4.849 -2.181 1.00 0.00 N ATOM 0 H LYS A 14 -4.410 -2.548 -1.229 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.351 -3.602 1.316 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.469 -5.538 -0.094 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.912 -4.648 -1.497 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.093 -4.810 0.888 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.291 -6.242 -0.102 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.856 -4.580 -2.114 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.164 -3.550 -0.876 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.365 -5.392 -0.193 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.668 -6.430 -1.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.995 -5.546 -2.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.471 -3.970 -2.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.765 -4.650 -1.720 1.00 0.00 H new ATOM 190 N CYS A 15 -1.615 -1.859 1.169 1.00 0.00 N ATOM 191 CA CYS A 15 -0.565 -0.848 1.127 1.00 0.00 C ATOM 192 C CYS A 15 0.669 -1.375 0.400 1.00 0.00 C ATOM 193 O CYS A 15 1.090 -2.510 0.615 1.00 0.00 O ATOM 194 CB CYS A 15 -0.189 -0.413 2.544 1.00 0.00 C ATOM 195 SG CYS A 15 1.064 0.907 2.610 1.00 0.00 S ATOM 0 H CYS A 15 -1.914 -2.117 2.109 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.947 0.014 0.580 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.088 -0.072 3.058 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.182 -1.279 3.092 1.00 0.00 H new ATOM 200 N ASN A 16 1.243 -0.541 -0.461 1.00 0.00 N ATOM 201 CA ASN A 16 2.428 -0.922 -1.220 1.00 0.00 C ATOM 202 C ASN A 16 3.696 -0.413 -0.541 1.00 0.00 C ATOM 203 O ASN A 16 4.798 -0.875 -0.836 1.00 0.00 O ATOM 204 CB ASN A 16 2.345 -0.374 -2.646 1.00 0.00 C ATOM 205 CG ASN A 16 1.207 -0.990 -3.437 1.00 0.00 C ATOM 206 OD1 ASN A 16 1.204 -2.191 -3.708 1.00 0.00 O ATOM 207 ND2 ASN A 16 0.233 -0.169 -3.811 1.00 0.00 N ATOM 0 H ASN A 16 0.906 0.403 -0.650 1.00 0.00 H new ATOM 0 HA ASN A 16 2.469 -2.011 -1.258 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.215 0.708 -2.610 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.287 -0.565 -3.161 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.559 -0.527 -4.345 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.277 0.820 -3.564 1.00 0.00 H new ATOM 214 N GLU A 17 3.531 0.541 0.370 1.00 0.00 N ATOM 215 CA GLU A 17 4.662 1.113 1.091 1.00 0.00 C ATOM 216 C GLU A 17 5.220 0.118 2.104 1.00 0.00 C ATOM 217 O GLU A 17 6.431 0.041 2.314 1.00 0.00 O ATOM 218 CB GLU A 17 4.244 2.402 1.802 1.00 0.00 C ATOM 219 CG GLU A 17 3.583 3.416 0.884 1.00 0.00 C ATOM 220 CD GLU A 17 3.772 4.844 1.360 1.00 0.00 C ATOM 221 OE1 GLU A 17 4.926 5.320 1.362 1.00 0.00 O ATOM 222 OE2 GLU A 17 2.766 5.484 1.730 1.00 0.00 O ATOM 0 H GLU A 17 2.625 0.934 0.626 1.00 0.00 H new ATOM 0 HA GLU A 17 5.443 1.344 0.366 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.557 2.154 2.611 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.123 2.857 2.259 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.995 3.314 -0.120 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.517 3.198 0.815 1.00 0.00 H new ATOM 229 N CYS A 18 4.328 -0.642 2.732 1.00 0.00 N ATOM 230 CA CYS A 18 4.729 -1.631 3.724 1.00 0.00 C ATOM 231 C CYS A 18 4.207 -3.016 3.353 1.00 0.00 C ATOM 232 O CYS A 18 4.920 -4.012 3.469 1.00 0.00 O ATOM 233 CB CYS A 18 4.214 -1.233 5.109 1.00 0.00 C ATOM 234 SG CYS A 18 2.400 -1.113 5.220 1.00 0.00 S ATOM 0 H CYS A 18 3.322 -0.591 2.571 1.00 0.00 H new ATOM 0 HA CYS A 18 5.818 -1.667 3.746 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.565 -1.963 5.839 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.649 -0.272 5.384 1.00 0.00 H new ATOM 239 N GLY A 19 2.956 -3.071 2.907 1.00 0.00 N ATOM 240 CA GLY A 19 2.359 -4.337 2.526 1.00 0.00 C ATOM 241 C GLY A 19 1.143 -4.681 3.364 1.00 0.00 C ATOM 242 O GLY A 19 0.698 -5.829 3.386 1.00 0.00 O ATOM 0 H GLY A 19 2.345 -2.261 2.803 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.073 -4.298 1.475 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.101 -5.129 2.625 1.00 0.00 H new ATOM 246 N LYS A 20 0.604 -3.684 4.058 1.00 0.00 N ATOM 247 CA LYS A 20 -0.567 -3.885 4.903 1.00 0.00 C ATOM 248 C LYS A 20 -1.824 -4.064 4.057 1.00 0.00 C ATOM 249 O LYS A 20 -1.794 -3.891 2.838 1.00 0.00 O ATOM 250 CB LYS A 20 -0.744 -2.700 5.855 1.00 0.00 C ATOM 251 CG LYS A 20 -0.022 -2.871 7.180 1.00 0.00 C ATOM 252 CD LYS A 20 -0.613 -1.976 8.256 1.00 0.00 C ATOM 253 CE LYS A 20 -0.096 -2.349 9.637 1.00 0.00 C ATOM 254 NZ LYS A 20 -0.783 -1.581 10.713 1.00 0.00 N ATOM 0 H LYS A 20 0.960 -2.728 4.052 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.411 -4.792 5.487 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.381 -1.795 5.367 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.807 -2.554 6.046 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.083 -3.912 7.497 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.035 -2.638 7.052 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.366 -0.936 8.042 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.700 -2.055 8.240 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.242 -3.416 9.803 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.977 -2.162 9.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.403 -1.864 11.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.623 -0.563 10.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.804 -1.779 10.683 1.00 0.00 H new ATOM 268 N THR A 21 -2.928 -4.410 4.711 1.00 0.00 N ATOM 269 CA THR A 21 -4.195 -4.611 4.020 1.00 0.00 C ATOM 270 C THR A 21 -5.365 -4.106 4.856 1.00 0.00 C ATOM 271 O THR A 21 -5.404 -4.306 6.071 1.00 0.00 O ATOM 272 CB THR A 21 -4.422 -6.097 3.684 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.258 -6.896 4.862 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.452 -6.564 2.610 1.00 0.00 C ATOM 0 H THR A 21 -2.970 -4.557 5.719 1.00 0.00 H new ATOM 0 HA THR A 21 -4.143 -4.040 3.093 1.00 0.00 H new ATOM 0 HB THR A 21 -5.438 -6.210 3.307 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.406 -7.839 4.641 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.632 -7.616 2.390 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.599 -5.974 1.705 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.429 -6.437 2.964 1.00 0.00 H new ATOM 282 N PHE A 22 -6.317 -3.452 4.200 1.00 0.00 N ATOM 283 CA PHE A 22 -7.489 -2.918 4.884 1.00 0.00 C ATOM 284 C PHE A 22 -8.761 -3.214 4.095 1.00 0.00 C ATOM 285 O PHE A 22 -8.799 -3.056 2.875 1.00 0.00 O ATOM 286 CB PHE A 22 -7.342 -1.409 5.090 1.00 0.00 C ATOM 287 CG PHE A 22 -5.988 -1.002 5.597 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.882 -1.039 4.763 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.821 -0.582 6.907 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.634 -0.666 5.228 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.577 -0.207 7.377 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.482 -0.248 6.535 1.00 0.00 C ATOM 0 H PHE A 22 -6.300 -3.279 3.195 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.564 -3.405 5.856 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.535 -0.901 4.145 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.102 -1.071 5.795 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.996 -1.363 3.739 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.674 -0.547 7.569 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.779 -0.702 4.569 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.461 0.118 8.400 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.509 0.047 6.899 1.00 0.00 H new ATOM 302 N SER A 23 -9.801 -3.644 4.802 1.00 0.00 N ATOM 303 CA SER A 23 -11.075 -3.967 4.168 1.00 0.00 C ATOM 304 C SER A 23 -11.623 -2.764 3.407 1.00 0.00 C ATOM 305 O SER A 23 -12.121 -2.896 2.289 1.00 0.00 O ATOM 306 CB SER A 23 -12.089 -4.425 5.218 1.00 0.00 C ATOM 307 OG SER A 23 -11.652 -5.606 5.868 1.00 0.00 O ATOM 0 H SER A 23 -9.787 -3.777 5.813 1.00 0.00 H new ATOM 0 HA SER A 23 -10.905 -4.777 3.459 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.237 -3.635 5.954 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.054 -4.603 4.743 1.00 0.00 H new ATOM 0 HG SER A 23 -12.316 -5.877 6.535 1.00 0.00 H new ATOM 313 N HIS A 24 -11.527 -1.589 4.021 1.00 0.00 N ATOM 314 CA HIS A 24 -12.012 -0.360 3.402 1.00 0.00 C ATOM 315 C HIS A 24 -10.848 0.537 2.990 1.00 0.00 C ATOM 316 O HIS A 24 -9.744 0.420 3.520 1.00 0.00 O ATOM 317 CB HIS A 24 -12.935 0.390 4.362 1.00 0.00 C ATOM 318 CG HIS A 24 -14.375 0.001 4.236 1.00 0.00 C ATOM 319 ND1 HIS A 24 -14.946 -1.019 4.968 1.00 0.00 N ATOM 320 CD2 HIS A 24 -15.363 0.501 3.457 1.00 0.00 C ATOM 321 CE1 HIS A 24 -16.222 -1.129 4.644 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.500 -0.218 3.729 1.00 0.00 N ATOM 0 H HIS A 24 -11.118 -1.462 4.947 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.574 -0.630 2.508 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.606 0.208 5.385 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.840 1.461 4.182 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -15.273 1.315 2.752 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -16.919 -1.843 5.057 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.412 -0.072 3.295 1.00 0.00 H new ATOM 330 N SER A 25 -11.105 1.432 2.042 1.00 0.00 N ATOM 331 CA SER A 25 -10.078 2.346 1.556 1.00 0.00 C ATOM 332 C SER A 25 -9.732 3.388 2.616 1.00 0.00 C ATOM 333 O SER A 25 -8.569 3.555 2.981 1.00 0.00 O ATOM 334 CB SER A 25 -10.547 3.041 0.276 1.00 0.00 C ATOM 335 OG SER A 25 -11.658 3.883 0.531 1.00 0.00 O ATOM 0 H SER A 25 -12.015 1.544 1.595 1.00 0.00 H new ATOM 0 HA SER A 25 -9.183 1.764 1.338 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.730 3.628 -0.143 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.817 2.293 -0.470 1.00 0.00 H new ATOM 0 HG SER A 25 -11.938 4.317 -0.302 1.00 0.00 H new ATOM 341 N ALA A 26 -10.751 4.086 3.105 1.00 0.00 N ATOM 342 CA ALA A 26 -10.557 5.110 4.124 1.00 0.00 C ATOM 343 C ALA A 26 -9.433 4.727 5.080 1.00 0.00 C ATOM 344 O ALA A 26 -8.642 5.574 5.496 1.00 0.00 O ATOM 345 CB ALA A 26 -11.850 5.342 4.892 1.00 0.00 C ATOM 0 H ALA A 26 -11.720 3.961 2.812 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.273 6.036 3.624 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.690 6.109 5.650 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.629 5.669 4.203 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.158 4.414 5.374 1.00 0.00 H new ATOM 351 N HIS A 27 -9.367 3.445 5.425 1.00 0.00 N ATOM 352 CA HIS A 27 -8.338 2.949 6.333 1.00 0.00 C ATOM 353 C HIS A 27 -6.957 3.045 5.693 1.00 0.00 C ATOM 354 O HIS A 27 -6.024 3.593 6.282 1.00 0.00 O ATOM 355 CB HIS A 27 -8.631 1.501 6.727 1.00 0.00 C ATOM 356 CG HIS A 27 -9.963 1.318 7.386 1.00 0.00 C ATOM 357 ND1 HIS A 27 -10.890 0.387 6.964 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.523 1.951 8.443 1.00 0.00 C ATOM 359 CE1 HIS A 27 -11.962 0.457 7.733 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.765 1.398 8.639 1.00 0.00 N ATOM 0 H HIS A 27 -10.013 2.731 5.090 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.348 3.570 7.228 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.586 0.875 5.836 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.850 1.151 7.402 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.076 2.744 9.025 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.849 -0.152 7.637 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.427 1.670 9.366 1.00 0.00 H new ATOM 368 N LEU A 28 -6.832 2.509 4.484 1.00 0.00 N ATOM 369 CA LEU A 28 -5.563 2.533 3.763 1.00 0.00 C ATOM 370 C LEU A 28 -5.078 3.965 3.563 1.00 0.00 C ATOM 371 O LEU A 28 -4.002 4.338 4.032 1.00 0.00 O ATOM 372 CB LEU A 28 -5.710 1.838 2.408 1.00 0.00 C ATOM 373 CG LEU A 28 -4.556 2.034 1.425 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.271 1.446 1.986 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.889 1.406 0.079 1.00 0.00 C ATOM 0 H LEU A 28 -7.593 2.052 3.982 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.824 1.998 4.360 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.835 0.769 2.582 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.626 2.194 1.937 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.408 3.104 1.278 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.461 1.595 1.272 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.024 1.942 2.925 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.406 0.379 2.164 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.056 1.555 -0.608 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.065 0.338 0.209 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.785 1.874 -0.329 1.00 0.00 H new ATOM 387 N SER A 29 -5.879 4.764 2.866 1.00 0.00 N ATOM 388 CA SER A 29 -5.531 6.155 2.603 1.00 0.00 C ATOM 389 C SER A 29 -5.043 6.843 3.874 1.00 0.00 C ATOM 390 O SER A 29 -4.088 7.620 3.848 1.00 0.00 O ATOM 391 CB SER A 29 -6.736 6.906 2.033 1.00 0.00 C ATOM 392 OG SER A 29 -6.514 8.306 2.039 1.00 0.00 O ATOM 0 H SER A 29 -6.774 4.472 2.473 1.00 0.00 H new ATOM 0 HA SER A 29 -4.724 6.169 1.871 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.929 6.570 1.014 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.625 6.673 2.620 1.00 0.00 H new ATOM 0 HG SER A 29 -7.298 8.763 1.669 1.00 0.00 H new ATOM 398 N LYS A 30 -5.707 6.553 4.988 1.00 0.00 N ATOM 399 CA LYS A 30 -5.343 7.141 6.272 1.00 0.00 C ATOM 400 C LYS A 30 -4.029 6.559 6.784 1.00 0.00 C ATOM 401 O LYS A 30 -3.191 7.278 7.328 1.00 0.00 O ATOM 402 CB LYS A 30 -6.453 6.902 7.298 1.00 0.00 C ATOM 403 CG LYS A 30 -6.536 7.980 8.365 1.00 0.00 C ATOM 404 CD LYS A 30 -7.761 7.798 9.247 1.00 0.00 C ATOM 405 CE LYS A 30 -8.257 9.129 9.793 1.00 0.00 C ATOM 406 NZ LYS A 30 -9.109 9.850 8.806 1.00 0.00 N ATOM 0 H LYS A 30 -6.501 5.914 5.027 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.213 8.214 6.129 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.410 6.842 6.779 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.290 5.938 7.779 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.637 7.955 8.980 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.570 8.961 7.891 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.555 7.320 8.674 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.519 7.131 10.075 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.826 8.958 10.707 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.404 9.753 10.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.427 10.752 9.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.559 10.036 7.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.936 9.266 8.570 1.00 0.00 H new ATOM 420 N HIS A 31 -3.856 5.253 6.605 1.00 0.00 N ATOM 421 CA HIS A 31 -2.642 4.576 7.047 1.00 0.00 C ATOM 422 C HIS A 31 -1.454 4.965 6.173 1.00 0.00 C ATOM 423 O HIS A 31 -0.303 4.708 6.526 1.00 0.00 O ATOM 424 CB HIS A 31 -2.839 3.060 7.016 1.00 0.00 C ATOM 425 CG HIS A 31 -1.563 2.294 6.851 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.782 1.894 7.916 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.933 1.852 5.738 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.274 1.241 7.464 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.206 1.201 6.145 1.00 0.00 N ATOM 0 H HIS A 31 -4.540 4.643 6.157 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.434 4.887 8.071 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.325 2.746 7.940 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.514 2.806 6.199 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.988 2.074 8.899 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.264 1.986 4.719 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.059 0.813 8.070 1.00 0.00 H new ATOM 437 N GLN A 32 -1.741 5.583 5.033 1.00 0.00 N ATOM 438 CA GLN A 32 -0.695 6.005 4.109 1.00 0.00 C ATOM 439 C GLN A 32 -0.047 7.304 4.577 1.00 0.00 C ATOM 440 O GLN A 32 1.149 7.521 4.375 1.00 0.00 O ATOM 441 CB GLN A 32 -1.271 6.187 2.703 1.00 0.00 C ATOM 442 CG GLN A 32 -1.602 4.876 2.007 1.00 0.00 C ATOM 443 CD GLN A 32 -1.481 4.969 0.499 1.00 0.00 C ATOM 444 OE1 GLN A 32 -2.204 5.727 -0.148 1.00 0.00 O ATOM 445 NE2 GLN A 32 -0.564 4.195 -0.070 1.00 0.00 N ATOM 0 H GLN A 32 -2.689 5.803 4.727 1.00 0.00 H new ATOM 0 HA GLN A 32 0.069 5.227 4.084 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.174 6.794 2.765 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.556 6.741 2.095 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.935 4.096 2.374 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.617 4.576 2.268 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.014 3.582 0.505 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.437 4.214 -1.082 1.00 0.00 H new ATOM 454 N LEU A 33 -0.842 8.165 5.202 1.00 0.00 N ATOM 455 CA LEU A 33 -0.346 9.443 5.699 1.00 0.00 C ATOM 456 C LEU A 33 0.797 9.236 6.688 1.00 0.00 C ATOM 457 O LEU A 33 1.557 10.162 6.975 1.00 0.00 O ATOM 458 CB LEU A 33 -1.477 10.227 6.367 1.00 0.00 C ATOM 459 CG LEU A 33 -2.693 10.529 5.490 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.868 10.979 6.344 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.352 11.586 4.450 1.00 0.00 C ATOM 0 H LEU A 33 -1.833 8.001 5.377 1.00 0.00 H new ATOM 0 HA LEU A 33 0.031 10.013 4.850 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.814 9.668 7.240 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.072 11.172 6.730 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.977 9.615 4.969 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.724 11.189 5.703 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.128 10.190 7.050 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.595 11.881 6.892 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.229 11.788 3.835 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -2.041 12.503 4.951 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.541 11.226 3.817 1.00 0.00 H new ATOM 473 N ILE A 34 0.913 8.017 7.203 1.00 0.00 N ATOM 474 CA ILE A 34 1.966 7.689 8.156 1.00 0.00 C ATOM 475 C ILE A 34 3.299 7.467 7.449 1.00 0.00 C ATOM 476 O ILE A 34 4.363 7.726 8.012 1.00 0.00 O ATOM 477 CB ILE A 34 1.615 6.429 8.971 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.098 5.173 8.243 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.115 6.360 9.219 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.647 3.885 8.895 1.00 0.00 C ATOM 0 H ILE A 34 0.291 7.241 6.977 1.00 0.00 H new ATOM 0 HA ILE A 34 2.054 8.538 8.833 1.00 0.00 H new ATOM 0 HB ILE A 34 2.121 6.485 9.935 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.736 5.197 7.215 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.187 5.186 8.197 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.118 5.465 9.796 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.203 7.242 9.774 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.410 6.323 8.265 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.026 3.037 8.325 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.032 3.839 9.914 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.558 3.850 8.917 1.00 0.00 H new ATOM 492 N HIS A 35 3.233 6.988 6.211 1.00 0.00 N ATOM 493 CA HIS A 35 4.435 6.735 5.424 1.00 0.00 C ATOM 494 C HIS A 35 5.049 8.042 4.933 1.00 0.00 C ATOM 495 O HIS A 35 6.268 8.159 4.809 1.00 0.00 O ATOM 496 CB HIS A 35 4.111 5.831 4.235 1.00 0.00 C ATOM 497 CG HIS A 35 3.949 4.389 4.605 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.942 3.653 5.218 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.902 3.546 4.446 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.512 2.420 5.419 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.277 2.329 4.960 1.00 0.00 N ATOM 0 H HIS A 35 2.360 6.767 5.731 1.00 0.00 H new ATOM 0 HA HIS A 35 5.160 6.233 6.065 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.194 6.181 3.762 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.906 5.920 3.494 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.864 4.006 5.476 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.949 3.786 3.998 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.075 1.622 5.880 1.00 0.00 H new ATOM 509 N ALA A 36 4.196 9.022 4.653 1.00 0.00 N ATOM 510 CA ALA A 36 4.655 10.321 4.176 1.00 0.00 C ATOM 511 C ALA A 36 4.906 11.275 5.339 1.00 0.00 C ATOM 512 O ALA A 36 4.247 12.307 5.461 1.00 0.00 O ATOM 513 CB ALA A 36 3.640 10.917 3.211 1.00 0.00 C ATOM 0 H ALA A 36 3.184 8.941 4.748 1.00 0.00 H new ATOM 0 HA ALA A 36 5.598 10.175 3.650 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.995 11.887 2.863 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.513 10.250 2.359 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.684 11.042 3.720 1.00 0.00 H new ATOM 519 N GLY A 37 5.862 10.923 6.192 1.00 0.00 N ATOM 520 CA GLY A 37 6.183 11.758 7.335 1.00 0.00 C ATOM 521 C GLY A 37 7.434 12.585 7.116 1.00 0.00 C ATOM 522 O GLY A 37 8.533 12.041 7.005 1.00 0.00 O ATOM 0 H GLY A 37 6.421 10.073 6.112 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.344 12.422 7.543 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.317 11.128 8.215 1.00 0.00 H new ATOM 526 N GLU A 38 7.269 13.902 7.052 1.00 0.00 N ATOM 527 CA GLU A 38 8.396 14.804 6.843 1.00 0.00 C ATOM 528 C GLU A 38 8.021 16.237 7.208 1.00 0.00 C ATOM 529 O GLU A 38 6.859 16.630 7.109 1.00 0.00 O ATOM 530 CB GLU A 38 8.862 14.742 5.387 1.00 0.00 C ATOM 531 CG GLU A 38 7.831 15.253 4.395 1.00 0.00 C ATOM 532 CD GLU A 38 8.127 14.822 2.972 1.00 0.00 C ATOM 533 OE1 GLU A 38 7.666 13.730 2.576 1.00 0.00 O ATOM 534 OE2 GLU A 38 8.818 15.574 2.254 1.00 0.00 O ATOM 0 H GLU A 38 6.366 14.368 7.142 1.00 0.00 H new ATOM 0 HA GLU A 38 9.211 14.484 7.492 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.776 15.327 5.282 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.113 13.711 5.138 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.844 14.890 4.683 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.796 16.341 4.441 1.00 0.00 H new ATOM 541 N ASN A 39 9.013 17.012 7.632 1.00 0.00 N ATOM 542 CA ASN A 39 8.789 18.402 8.014 1.00 0.00 C ATOM 543 C ASN A 39 9.737 19.332 7.263 1.00 0.00 C ATOM 544 O ASN A 39 10.897 19.007 7.013 1.00 0.00 O ATOM 545 CB ASN A 39 8.974 18.575 9.522 1.00 0.00 C ATOM 546 CG ASN A 39 10.244 17.917 10.028 1.00 0.00 C ATOM 547 OD1 ASN A 39 11.024 17.368 9.249 1.00 0.00 O ATOM 548 ND2 ASN A 39 10.455 17.968 11.338 1.00 0.00 N ATOM 0 H ASN A 39 9.981 16.701 7.720 1.00 0.00 H new ATOM 0 HA ASN A 39 7.765 18.665 7.749 1.00 0.00 H new ATOM 0 HB2 ASN A 39 8.998 19.638 9.763 1.00 0.00 H new ATOM 0 HB3 ASN A 39 8.116 18.150 10.042 1.00 0.00 H new ATOM 0 HD21 ASN A 39 11.291 17.541 11.737 1.00 0.00 H new ATOM 0 HD22 ASN A 39 9.781 18.434 11.945 1.00 0.00 H new ATOM 555 N PRO A 40 9.233 20.520 6.896 1.00 0.00 N ATOM 556 CA PRO A 40 10.018 21.523 6.170 1.00 0.00 C ATOM 557 C PRO A 40 11.108 22.144 7.037 1.00 0.00 C ATOM 558 O PRO A 40 10.850 23.068 7.808 1.00 0.00 O ATOM 559 CB PRO A 40 8.977 22.576 5.783 1.00 0.00 C ATOM 560 CG PRO A 40 7.898 22.434 6.801 1.00 0.00 C ATOM 561 CD PRO A 40 7.857 20.975 7.161 1.00 0.00 C ATOM 0 HA PRO A 40 10.544 21.091 5.318 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.404 23.579 5.796 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.596 22.405 4.776 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.106 23.047 7.678 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.939 22.764 6.402 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.578 20.826 8.204 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.131 20.432 6.556 1.00 0.00 H new ATOM 569 N SER A 41 12.327 21.631 6.904 1.00 0.00 N ATOM 570 CA SER A 41 13.456 22.133 7.678 1.00 0.00 C ATOM 571 C SER A 41 14.760 21.971 6.904 1.00 0.00 C ATOM 572 O SER A 41 15.166 20.857 6.576 1.00 0.00 O ATOM 573 CB SER A 41 13.550 21.400 9.018 1.00 0.00 C ATOM 574 OG SER A 41 13.651 19.999 8.826 1.00 0.00 O ATOM 0 H SER A 41 12.558 20.868 6.268 1.00 0.00 H new ATOM 0 HA SER A 41 13.294 23.195 7.864 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.418 21.758 9.572 1.00 0.00 H new ATOM 0 HB3 SER A 41 12.671 21.625 9.622 1.00 0.00 H new ATOM 0 HG SER A 41 14.271 19.814 8.090 1.00 0.00 H new ATOM 580 N GLY A 42 15.413 23.093 6.615 1.00 0.00 N ATOM 581 CA GLY A 42 16.665 23.055 5.882 1.00 0.00 C ATOM 582 C GLY A 42 16.515 23.540 4.453 1.00 0.00 C ATOM 583 O GLY A 42 15.429 23.920 4.015 1.00 0.00 O ATOM 0 H GLY A 42 15.097 24.027 6.875 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.402 23.671 6.396 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.049 22.035 5.878 1.00 0.00 H new ATOM 587 N PRO A 43 17.626 23.532 3.702 1.00 0.00 N ATOM 588 CA PRO A 43 17.639 23.972 2.304 1.00 0.00 C ATOM 589 C PRO A 43 16.893 23.009 1.386 1.00 0.00 C ATOM 590 O PRO A 43 16.839 23.210 0.172 1.00 0.00 O ATOM 591 CB PRO A 43 19.129 23.999 1.954 1.00 0.00 C ATOM 592 CG PRO A 43 19.755 23.021 2.888 1.00 0.00 C ATOM 593 CD PRO A 43 18.955 23.092 4.159 1.00 0.00 C ATOM 0 HA PRO A 43 17.140 24.932 2.174 1.00 0.00 H new ATOM 0 HB2 PRO A 43 19.297 23.717 0.915 1.00 0.00 H new ATOM 0 HB3 PRO A 43 19.549 24.996 2.085 1.00 0.00 H new ATOM 0 HG2 PRO A 43 19.735 22.015 2.470 1.00 0.00 H new ATOM 0 HG3 PRO A 43 20.800 23.270 3.070 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.908 22.124 4.659 1.00 0.00 H new ATOM 0 HD3 PRO A 43 19.389 23.796 4.868 1.00 0.00 H new ATOM 601 N SER A 44 16.320 21.964 1.973 1.00 0.00 N ATOM 602 CA SER A 44 15.580 20.968 1.206 1.00 0.00 C ATOM 603 C SER A 44 14.537 21.634 0.314 1.00 0.00 C ATOM 604 O SER A 44 14.189 22.798 0.510 1.00 0.00 O ATOM 605 CB SER A 44 14.901 19.971 2.147 1.00 0.00 C ATOM 606 OG SER A 44 15.797 18.943 2.534 1.00 0.00 O ATOM 0 H SER A 44 16.354 21.784 2.977 1.00 0.00 H new ATOM 0 HA SER A 44 16.288 20.434 0.571 1.00 0.00 H new ATOM 0 HB2 SER A 44 14.536 20.492 3.032 1.00 0.00 H new ATOM 0 HB3 SER A 44 14.033 19.534 1.654 1.00 0.00 H new ATOM 0 HG SER A 44 15.339 18.320 3.136 1.00 0.00 H new ATOM 612 N SER A 45 14.042 20.886 -0.667 1.00 0.00 N ATOM 613 CA SER A 45 13.041 21.404 -1.592 1.00 0.00 C ATOM 614 C SER A 45 12.245 20.266 -2.224 1.00 0.00 C ATOM 615 O SER A 45 12.551 19.092 -2.021 1.00 0.00 O ATOM 616 CB SER A 45 13.710 22.240 -2.684 1.00 0.00 C ATOM 617 OG SER A 45 14.519 21.433 -3.522 1.00 0.00 O ATOM 0 H SER A 45 14.318 19.920 -0.842 1.00 0.00 H new ATOM 0 HA SER A 45 12.354 22.036 -1.029 1.00 0.00 H new ATOM 0 HB2 SER A 45 12.948 22.740 -3.282 1.00 0.00 H new ATOM 0 HB3 SER A 45 14.319 23.020 -2.227 1.00 0.00 H new ATOM 0 HG SER A 45 14.934 21.991 -4.212 1.00 0.00 H new ATOM 623 N GLY A 46 11.220 20.624 -2.992 1.00 0.00 N ATOM 624 CA GLY A 46 10.395 19.622 -3.642 1.00 0.00 C ATOM 625 C GLY A 46 8.927 19.764 -3.291 1.00 0.00 C ATOM 626 O GLY A 46 8.468 19.109 -2.357 1.00 0.00 O ATOM 0 H GLY A 46 10.946 21.589 -3.176 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.516 19.701 -4.722 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.740 18.629 -3.354 1.00 0.00 H new TER 630 GLY A 46 HETATM 631 ZN ZN A 201 1.609 1.094 4.795 1.00 0.00 ZN