USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=13 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 11 HIS : no HD1:sc= -1.92 K(o=-1.9,f=-4.5!) USER MOD Set 1.2: A 21 THR OG1 : rot 180:sc=-0.00144 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 -58:sc= 0.745 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -136:sc= -0.318 (180deg=-1.41!) USER MOD Single : A 16 ASN : amide:sc= -0.113 X(o=-0.11,f=-0.11) 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 24 HIS : no HD1:sc= -0.294 X(o=-0.29,f=-0.082) USER MOD Single : A 25 SER OG : rot 180:sc= -0.538 USER MOD Single : A 27 HIS : no HD1:sc= -1.78 K(o=-1.8,f=-2.7!) 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= -3.5! C(o=-3.5!,f=-4.2!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -106:sc= 0.0678 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.746 -17.273 22.486 1.00 0.00 N ATOM 2 CA GLY A 1 3.765 -17.374 21.422 1.00 0.00 C ATOM 3 C GLY A 1 3.573 -16.063 20.684 1.00 0.00 C ATOM 4 O GLY A 1 3.018 -15.111 21.232 1.00 0.00 O ATOM 0 H1 GLY A 1 4.841 -18.194 22.959 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.664 -16.993 22.086 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.437 -16.559 23.176 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.078 -18.143 20.715 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.811 -17.695 21.841 1.00 0.00 H new ATOM 8 N SER A 2 4.034 -16.014 19.439 1.00 0.00 N ATOM 9 CA SER A 2 3.915 -14.808 18.627 1.00 0.00 C ATOM 10 C SER A 2 3.326 -15.132 17.257 1.00 0.00 C ATOM 11 O SER A 2 4.056 -15.400 16.303 1.00 0.00 O ATOM 12 CB SER A 2 5.283 -14.142 18.462 1.00 0.00 C ATOM 13 OG SER A 2 5.219 -13.069 17.538 1.00 0.00 O ATOM 0 H SER A 2 4.493 -16.795 18.970 1.00 0.00 H new ATOM 0 HA SER A 2 3.243 -14.119 19.139 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.631 -13.775 19.427 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.011 -14.878 18.120 1.00 0.00 H new ATOM 0 HG SER A 2 6.105 -12.659 17.451 1.00 0.00 H new ATOM 19 N SER A 3 2.000 -15.104 17.169 1.00 0.00 N ATOM 20 CA SER A 3 1.311 -15.397 15.918 1.00 0.00 C ATOM 21 C SER A 3 1.507 -14.267 14.911 1.00 0.00 C ATOM 22 O SER A 3 1.654 -13.105 15.287 1.00 0.00 O ATOM 23 CB SER A 3 -0.182 -15.616 16.172 1.00 0.00 C ATOM 24 OG SER A 3 -0.393 -16.672 17.093 1.00 0.00 O ATOM 0 H SER A 3 1.382 -14.881 17.949 1.00 0.00 H new ATOM 0 HA SER A 3 1.739 -16.309 15.502 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.627 -14.699 16.558 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.685 -15.843 15.232 1.00 0.00 H new ATOM 0 HG SER A 3 -1.355 -16.791 17.240 1.00 0.00 H new ATOM 30 N GLY A 4 1.507 -14.619 13.629 1.00 0.00 N ATOM 31 CA GLY A 4 1.685 -13.624 12.587 1.00 0.00 C ATOM 32 C GLY A 4 0.544 -13.618 11.589 1.00 0.00 C ATOM 33 O GLY A 4 -0.237 -12.668 11.534 1.00 0.00 O ATOM 0 H GLY A 4 1.387 -15.575 13.293 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.770 -12.637 13.042 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.621 -13.815 12.063 1.00 0.00 H new ATOM 37 N SER A 5 0.448 -14.681 10.797 1.00 0.00 N ATOM 38 CA SER A 5 -0.603 -14.793 9.792 1.00 0.00 C ATOM 39 C SER A 5 -1.912 -15.256 10.424 1.00 0.00 C ATOM 40 O SER A 5 -1.914 -15.914 11.465 1.00 0.00 O ATOM 41 CB SER A 5 -0.183 -15.768 8.690 1.00 0.00 C ATOM 42 OG SER A 5 -1.072 -15.705 7.588 1.00 0.00 O ATOM 0 H SER A 5 1.085 -15.477 10.832 1.00 0.00 H new ATOM 0 HA SER A 5 -0.759 -13.807 9.355 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.829 -15.534 8.359 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.162 -16.783 9.087 1.00 0.00 H new ATOM 0 HG SER A 5 -0.781 -16.336 6.897 1.00 0.00 H new ATOM 48 N SER A 6 -3.026 -14.906 9.787 1.00 0.00 N ATOM 49 CA SER A 6 -4.343 -15.282 10.288 1.00 0.00 C ATOM 50 C SER A 6 -4.941 -16.409 9.452 1.00 0.00 C ATOM 51 O SER A 6 -5.221 -17.493 9.960 1.00 0.00 O ATOM 52 CB SER A 6 -5.279 -14.072 10.278 1.00 0.00 C ATOM 53 OG SER A 6 -4.722 -12.990 11.004 1.00 0.00 O ATOM 0 H SER A 6 -3.042 -14.363 8.924 1.00 0.00 H new ATOM 0 HA SER A 6 -4.228 -15.636 11.313 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.470 -13.764 9.250 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.240 -14.348 10.711 1.00 0.00 H new ATOM 0 HG SER A 6 -5.339 -12.229 10.981 1.00 0.00 H new ATOM 59 N GLY A 7 -5.134 -16.143 8.163 1.00 0.00 N ATOM 60 CA GLY A 7 -5.697 -17.144 7.276 1.00 0.00 C ATOM 61 C GLY A 7 -7.021 -16.709 6.678 1.00 0.00 C ATOM 62 O GLY A 7 -7.708 -15.849 7.230 1.00 0.00 O ATOM 0 H GLY A 7 -4.911 -15.253 7.718 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.990 -17.353 6.473 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.838 -18.074 7.826 1.00 0.00 H new ATOM 66 N THR A 8 -7.379 -17.302 5.543 1.00 0.00 N ATOM 67 CA THR A 8 -8.627 -16.969 4.868 1.00 0.00 C ATOM 68 C THR A 8 -8.970 -15.494 5.043 1.00 0.00 C ATOM 69 O THR A 8 -10.108 -15.144 5.358 1.00 0.00 O ATOM 70 CB THR A 8 -9.796 -17.822 5.395 1.00 0.00 C ATOM 71 OG1 THR A 8 -10.988 -17.527 4.659 1.00 0.00 O ATOM 72 CG2 THR A 8 -10.030 -17.564 6.875 1.00 0.00 C ATOM 0 H THR A 8 -6.822 -18.015 5.072 1.00 0.00 H new ATOM 0 HA THR A 8 -8.480 -17.182 3.809 1.00 0.00 H new ATOM 0 HB THR A 8 -9.539 -18.873 5.263 1.00 0.00 H new ATOM 0 HG1 THR A 8 -11.194 -16.572 4.739 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.860 -18.178 7.224 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.130 -17.818 7.435 1.00 0.00 H new ATOM 0 HG23 THR A 8 -10.267 -16.511 7.028 1.00 0.00 H new ATOM 80 N LYS A 9 -7.980 -14.632 4.837 1.00 0.00 N ATOM 81 CA LYS A 9 -8.177 -13.193 4.970 1.00 0.00 C ATOM 82 C LYS A 9 -7.531 -12.446 3.808 1.00 0.00 C ATOM 83 O LYS A 9 -6.311 -12.462 3.651 1.00 0.00 O ATOM 84 CB LYS A 9 -7.595 -12.699 6.296 1.00 0.00 C ATOM 85 CG LYS A 9 -8.543 -12.854 7.473 1.00 0.00 C ATOM 86 CD LYS A 9 -9.673 -11.840 7.415 1.00 0.00 C ATOM 87 CE LYS A 9 -10.183 -11.494 8.806 1.00 0.00 C ATOM 88 NZ LYS A 9 -11.421 -10.668 8.753 1.00 0.00 N ATOM 0 H LYS A 9 -7.032 -14.905 4.577 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.249 -12.995 4.955 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.676 -13.247 6.506 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.324 -11.648 6.195 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.957 -13.862 7.478 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.991 -12.732 8.405 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.325 -10.934 6.918 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.491 -12.239 6.815 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.382 -12.412 9.359 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.410 -10.955 9.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.737 -10.453 9.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.225 -9.780 8.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -12.167 -11.193 8.254 1.00 0.00 H new ATOM 102 N GLU A 10 -8.358 -11.791 2.999 1.00 0.00 N ATOM 103 CA GLU A 10 -7.865 -11.037 1.852 1.00 0.00 C ATOM 104 C GLU A 10 -8.668 -9.754 1.659 1.00 0.00 C ATOM 105 O GLU A 10 -9.890 -9.790 1.510 1.00 0.00 O ATOM 106 CB GLU A 10 -7.934 -11.891 0.584 1.00 0.00 C ATOM 107 CG GLU A 10 -7.081 -11.360 -0.555 1.00 0.00 C ATOM 108 CD GLU A 10 -6.889 -12.377 -1.664 1.00 0.00 C ATOM 109 OE1 GLU A 10 -6.492 -13.520 -1.357 1.00 0.00 O ATOM 110 OE2 GLU A 10 -7.137 -12.029 -2.837 1.00 0.00 O ATOM 0 H GLU A 10 -9.371 -11.767 3.116 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.826 -10.769 2.045 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.616 -12.906 0.822 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.971 -11.951 0.253 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.547 -10.464 -0.965 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.107 -11.063 -0.167 1.00 0.00 H new ATOM 117 N HIS A 11 -7.973 -8.621 1.662 1.00 0.00 N ATOM 118 CA HIS A 11 -8.620 -7.326 1.487 1.00 0.00 C ATOM 119 C HIS A 11 -8.272 -6.724 0.128 1.00 0.00 C ATOM 120 O HIS A 11 -7.160 -6.874 -0.378 1.00 0.00 O ATOM 121 CB HIS A 11 -8.204 -6.369 2.604 1.00 0.00 C ATOM 122 CG HIS A 11 -8.169 -7.008 3.958 1.00 0.00 C ATOM 123 ND1 HIS A 11 -7.521 -6.447 5.038 1.00 0.00 N ATOM 124 CD2 HIS A 11 -8.710 -8.165 4.405 1.00 0.00 C ATOM 125 CE1 HIS A 11 -7.662 -7.233 6.090 1.00 0.00 C ATOM 126 NE2 HIS A 11 -8.381 -8.282 5.733 1.00 0.00 N ATOM 0 H HIS A 11 -6.961 -8.574 1.784 1.00 0.00 H new ATOM 0 HA HIS A 11 -9.699 -7.477 1.532 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.218 -5.965 2.376 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -8.896 -5.527 2.626 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -9.292 -8.866 3.825 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -7.258 -7.049 7.075 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -8.648 -9.053 6.344 1.00 0.00 H new ATOM 134 N PRO A 12 -9.245 -6.027 -0.477 1.00 0.00 N ATOM 135 CA PRO A 12 -9.065 -5.388 -1.784 1.00 0.00 C ATOM 136 C PRO A 12 -8.115 -4.197 -1.722 1.00 0.00 C ATOM 137 O PRO A 12 -7.645 -3.711 -2.751 1.00 0.00 O ATOM 138 CB PRO A 12 -10.478 -4.927 -2.151 1.00 0.00 C ATOM 139 CG PRO A 12 -11.174 -4.761 -0.844 1.00 0.00 C ATOM 140 CD PRO A 12 -10.595 -5.807 0.068 1.00 0.00 C ATOM 0 HA PRO A 12 -8.621 -6.067 -2.512 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.456 -3.991 -2.710 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.984 -5.661 -2.778 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.015 -3.761 -0.441 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.250 -4.893 -0.955 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.560 -5.463 1.102 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.187 -6.722 0.056 1.00 0.00 H new ATOM 148 N PHE A 13 -7.836 -3.732 -0.509 1.00 0.00 N ATOM 149 CA PHE A 13 -6.942 -2.596 -0.313 1.00 0.00 C ATOM 150 C PHE A 13 -5.669 -3.025 0.410 1.00 0.00 C ATOM 151 O PHE A 13 -5.713 -3.479 1.554 1.00 0.00 O ATOM 152 CB PHE A 13 -7.648 -1.496 0.482 1.00 0.00 C ATOM 153 CG PHE A 13 -8.891 -0.979 -0.184 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.816 0.020 -1.141 1.00 0.00 C ATOM 155 CD2 PHE A 13 -10.135 -1.492 0.148 1.00 0.00 C ATOM 156 CE1 PHE A 13 -9.958 0.498 -1.754 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.281 -1.018 -0.462 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.192 -0.022 -1.415 1.00 0.00 C ATOM 0 H PHE A 13 -8.216 -4.124 0.353 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.668 -2.207 -1.294 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.907 -1.881 1.468 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.956 -0.668 0.635 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.854 0.430 -1.411 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.210 -2.271 0.892 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.886 1.278 -2.498 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.245 -1.426 -0.194 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.086 0.350 -1.894 1.00 0.00 H new ATOM 168 N LYS A 14 -4.534 -2.879 -0.265 1.00 0.00 N ATOM 169 CA LYS A 14 -3.247 -3.250 0.311 1.00 0.00 C ATOM 170 C LYS A 14 -2.236 -2.118 0.159 1.00 0.00 C ATOM 171 O LYS A 14 -2.062 -1.569 -0.930 1.00 0.00 O ATOM 172 CB LYS A 14 -2.712 -4.519 -0.358 1.00 0.00 C ATOM 173 CG LYS A 14 -1.536 -5.142 0.373 1.00 0.00 C ATOM 174 CD LYS A 14 -0.606 -5.868 -0.584 1.00 0.00 C ATOM 175 CE LYS A 14 0.396 -4.915 -1.218 1.00 0.00 C ATOM 176 NZ LYS A 14 -0.128 -4.317 -2.477 1.00 0.00 N ATOM 0 H LYS A 14 -4.479 -2.506 -1.213 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.395 -3.441 1.374 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.517 -5.251 -0.425 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.411 -4.282 -1.378 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.982 -4.366 0.901 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.903 -5.840 1.125 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.074 -6.654 -0.049 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.192 -6.354 -1.364 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.639 -4.121 -0.512 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.323 -5.449 -1.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.616 -4.331 -3.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.947 -4.867 -2.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.420 -3.335 -2.300 1.00 0.00 H new ATOM 190 N CYS A 15 -1.571 -1.773 1.256 1.00 0.00 N ATOM 191 CA CYS A 15 -0.577 -0.707 1.246 1.00 0.00 C ATOM 192 C CYS A 15 0.692 -1.155 0.526 1.00 0.00 C ATOM 193 O CYS A 15 1.345 -2.114 0.936 1.00 0.00 O ATOM 194 CB CYS A 15 -0.242 -0.279 2.676 1.00 0.00 C ATOM 195 SG CYS A 15 0.843 1.180 2.780 1.00 0.00 S ATOM 0 H CYS A 15 -1.703 -2.217 2.165 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.998 0.144 0.710 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.170 -0.067 3.207 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.237 -1.112 3.191 1.00 0.00 H new ATOM 200 N ASN A 16 1.036 -0.452 -0.548 1.00 0.00 N ATOM 201 CA ASN A 16 2.227 -0.776 -1.325 1.00 0.00 C ATOM 202 C ASN A 16 3.483 -0.243 -0.643 1.00 0.00 C ATOM 203 O ASN A 16 4.601 -0.593 -1.021 1.00 0.00 O ATOM 204 CB ASN A 16 2.114 -0.196 -2.736 1.00 0.00 C ATOM 205 CG ASN A 16 3.261 -0.624 -3.631 1.00 0.00 C ATOM 206 OD1 ASN A 16 4.063 0.201 -4.069 1.00 0.00 O ATOM 207 ND2 ASN A 16 3.344 -1.921 -3.907 1.00 0.00 N ATOM 0 H ASN A 16 0.507 0.346 -0.900 1.00 0.00 H new ATOM 0 HA ASN A 16 2.304 -1.861 -1.391 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.171 -0.513 -3.182 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.089 0.892 -2.678 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.095 -2.268 -4.504 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.657 -2.569 -3.522 1.00 0.00 H new ATOM 214 N GLU A 17 3.290 0.603 0.363 1.00 0.00 N ATOM 215 CA GLU A 17 4.408 1.184 1.098 1.00 0.00 C ATOM 216 C GLU A 17 5.038 0.156 2.032 1.00 0.00 C ATOM 217 O GLU A 17 6.261 0.079 2.157 1.00 0.00 O ATOM 218 CB GLU A 17 3.943 2.401 1.900 1.00 0.00 C ATOM 219 CG GLU A 17 3.090 3.370 1.097 1.00 0.00 C ATOM 220 CD GLU A 17 3.207 4.798 1.592 1.00 0.00 C ATOM 221 OE1 GLU A 17 4.318 5.364 1.513 1.00 0.00 O ATOM 222 OE2 GLU A 17 2.189 5.350 2.059 1.00 0.00 O ATOM 0 H GLU A 17 2.371 0.902 0.688 1.00 0.00 H new ATOM 0 HA GLU A 17 5.159 1.501 0.375 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.374 2.060 2.765 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.817 2.929 2.282 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.387 3.327 0.049 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.047 3.057 1.146 1.00 0.00 H new ATOM 229 N CYS A 18 4.194 -0.634 2.689 1.00 0.00 N ATOM 230 CA CYS A 18 4.666 -1.658 3.613 1.00 0.00 C ATOM 231 C CYS A 18 4.110 -3.028 3.237 1.00 0.00 C ATOM 232 O CYS A 18 4.819 -4.032 3.286 1.00 0.00 O ATOM 233 CB CYS A 18 4.261 -1.306 5.046 1.00 0.00 C ATOM 234 SG CYS A 18 2.466 -1.099 5.282 1.00 0.00 S ATOM 0 H CYS A 18 3.179 -0.584 2.598 1.00 0.00 H new ATOM 0 HA CYS A 18 5.753 -1.697 3.549 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.617 -2.089 5.715 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.764 -0.384 5.338 1.00 0.00 H new ATOM 239 N GLY A 19 2.835 -3.061 2.862 1.00 0.00 N ATOM 240 CA GLY A 19 2.205 -4.312 2.483 1.00 0.00 C ATOM 241 C GLY A 19 0.981 -4.622 3.322 1.00 0.00 C ATOM 242 O GLY A 19 0.437 -5.724 3.257 1.00 0.00 O ATOM 0 H GLY A 19 2.227 -2.243 2.814 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.920 -4.268 1.432 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.926 -5.123 2.584 1.00 0.00 H new ATOM 246 N LYS A 20 0.547 -3.648 4.115 1.00 0.00 N ATOM 247 CA LYS A 20 -0.621 -3.821 4.972 1.00 0.00 C ATOM 248 C LYS A 20 -1.884 -4.011 4.138 1.00 0.00 C ATOM 249 O LYS A 20 -1.866 -3.847 2.918 1.00 0.00 O ATOM 250 CB LYS A 20 -0.783 -2.613 5.897 1.00 0.00 C ATOM 251 CG LYS A 20 -0.053 -2.758 7.221 1.00 0.00 C ATOM 252 CD LYS A 20 -0.758 -2.000 8.333 1.00 0.00 C ATOM 253 CE LYS A 20 -0.202 -2.369 9.699 1.00 0.00 C ATOM 254 NZ LYS A 20 -1.182 -2.103 10.788 1.00 0.00 N ATOM 0 H LYS A 20 0.987 -2.730 4.182 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.469 -4.715 5.576 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.417 -1.723 5.386 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.844 -2.455 6.092 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.016 -3.813 7.486 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.967 -2.388 7.117 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.646 -0.928 8.171 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.826 -2.218 8.303 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.072 -3.424 9.707 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.710 -1.802 9.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.765 -2.368 11.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.424 -1.092 10.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.043 -2.663 10.625 1.00 0.00 H new ATOM 268 N THR A 21 -2.981 -4.355 4.805 1.00 0.00 N ATOM 269 CA THR A 21 -4.254 -4.566 4.126 1.00 0.00 C ATOM 270 C THR A 21 -5.414 -4.019 4.950 1.00 0.00 C ATOM 271 O THR A 21 -5.390 -4.064 6.180 1.00 0.00 O ATOM 272 CB THR A 21 -4.499 -6.061 3.844 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.609 -6.780 5.077 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.370 -6.646 3.008 1.00 0.00 C ATOM 0 H THR A 21 -3.014 -4.494 5.815 1.00 0.00 H new ATOM 0 HA THR A 21 -4.200 -4.029 3.179 1.00 0.00 H new ATOM 0 HB THR A 21 -5.430 -6.155 3.285 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.766 -7.729 4.889 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.565 -7.702 2.822 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.308 -6.115 2.058 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.427 -6.540 3.545 1.00 0.00 H new ATOM 282 N PHE A 22 -6.429 -3.504 4.264 1.00 0.00 N ATOM 283 CA PHE A 22 -7.599 -2.948 4.933 1.00 0.00 C ATOM 284 C PHE A 22 -8.874 -3.279 4.164 1.00 0.00 C ATOM 285 O PHE A 22 -8.919 -3.172 2.938 1.00 0.00 O ATOM 286 CB PHE A 22 -7.457 -1.431 5.078 1.00 0.00 C ATOM 287 CG PHE A 22 -6.076 -0.993 5.472 1.00 0.00 C ATOM 288 CD1 PHE A 22 -5.051 -0.964 4.539 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.801 -0.609 6.774 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.779 -0.562 4.899 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.531 -0.206 7.140 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.519 -0.181 6.201 1.00 0.00 C ATOM 0 H PHE A 22 -6.465 -3.460 3.246 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.667 -3.396 5.924 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.724 -0.957 4.133 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.168 -1.077 5.824 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.249 -1.259 3.519 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.589 -0.625 7.512 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.989 -0.546 4.163 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.330 0.089 8.159 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.526 0.136 6.484 1.00 0.00 H new ATOM 302 N SER A 23 -9.909 -3.684 4.893 1.00 0.00 N ATOM 303 CA SER A 23 -11.185 -4.037 4.280 1.00 0.00 C ATOM 304 C SER A 23 -11.767 -2.850 3.517 1.00 0.00 C ATOM 305 O SER A 23 -12.532 -3.023 2.568 1.00 0.00 O ATOM 306 CB SER A 23 -12.175 -4.507 5.347 1.00 0.00 C ATOM 307 OG SER A 23 -12.327 -3.534 6.366 1.00 0.00 O ATOM 0 H SER A 23 -9.889 -3.776 5.909 1.00 0.00 H new ATOM 0 HA SER A 23 -11.009 -4.850 3.575 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.142 -4.710 4.886 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.827 -5.443 5.783 1.00 0.00 H new ATOM 0 HG SER A 23 -12.966 -3.858 7.035 1.00 0.00 H new ATOM 313 N HIS A 24 -11.398 -1.645 3.939 1.00 0.00 N ATOM 314 CA HIS A 24 -11.883 -0.429 3.296 1.00 0.00 C ATOM 315 C HIS A 24 -10.719 0.463 2.872 1.00 0.00 C ATOM 316 O HIS A 24 -9.603 0.321 3.371 1.00 0.00 O ATOM 317 CB HIS A 24 -12.810 0.337 4.239 1.00 0.00 C ATOM 318 CG HIS A 24 -14.250 -0.058 4.116 1.00 0.00 C ATOM 319 ND1 HIS A 24 -15.161 0.088 5.140 1.00 0.00 N ATOM 320 CD2 HIS A 24 -14.934 -0.596 3.079 1.00 0.00 C ATOM 321 CE1 HIS A 24 -16.343 -0.344 4.740 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.233 -0.764 3.493 1.00 0.00 N ATOM 0 H HIS A 24 -10.765 -1.484 4.723 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.441 -0.717 2.405 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.484 0.175 5.266 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.716 1.404 4.039 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -14.533 -0.846 2.108 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -17.246 -0.352 5.332 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -16.990 -1.150 2.929 1.00 0.00 H new ATOM 330 N SER A 25 -10.988 1.380 1.949 1.00 0.00 N ATOM 331 CA SER A 25 -9.962 2.292 1.456 1.00 0.00 C ATOM 332 C SER A 25 -9.611 3.337 2.510 1.00 0.00 C ATOM 333 O SER A 25 -8.451 3.485 2.891 1.00 0.00 O ATOM 334 CB SER A 25 -10.436 2.981 0.175 1.00 0.00 C ATOM 335 OG SER A 25 -11.390 3.989 0.462 1.00 0.00 O ATOM 0 H SER A 25 -11.907 1.512 1.527 1.00 0.00 H new ATOM 0 HA SER A 25 -9.067 1.709 1.237 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.583 3.420 -0.343 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.873 2.243 -0.498 1.00 0.00 H new ATOM 0 HG SER A 25 -11.676 4.416 -0.373 1.00 0.00 H new ATOM 341 N ALA A 26 -10.624 4.060 2.977 1.00 0.00 N ATOM 342 CA ALA A 26 -10.424 5.091 3.988 1.00 0.00 C ATOM 343 C ALA A 26 -9.316 4.699 4.960 1.00 0.00 C ATOM 344 O ALA A 26 -8.493 5.530 5.346 1.00 0.00 O ATOM 345 CB ALA A 26 -11.721 5.350 4.740 1.00 0.00 C ATOM 0 H ALA A 26 -11.591 3.951 2.671 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.120 6.008 3.482 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.558 6.122 5.492 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.488 5.682 4.040 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.048 4.432 5.228 1.00 0.00 H new ATOM 351 N HIS A 27 -9.301 3.429 5.353 1.00 0.00 N ATOM 352 CA HIS A 27 -8.294 2.928 6.280 1.00 0.00 C ATOM 353 C HIS A 27 -6.901 3.000 5.661 1.00 0.00 C ATOM 354 O HIS A 27 -5.953 3.468 6.293 1.00 0.00 O ATOM 355 CB HIS A 27 -8.612 1.487 6.681 1.00 0.00 C ATOM 356 CG HIS A 27 -9.945 1.330 7.345 1.00 0.00 C ATOM 357 ND1 HIS A 27 -10.874 0.389 6.954 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.503 2.001 8.380 1.00 0.00 C ATOM 359 CE1 HIS A 27 -11.947 0.489 7.719 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.747 1.459 8.593 1.00 0.00 N ATOM 0 H HIS A 27 -9.975 2.729 5.044 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.310 3.557 7.170 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.581 0.856 5.793 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.835 1.126 7.355 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.054 2.811 8.935 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.836 -0.119 7.643 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.409 1.757 9.310 1.00 0.00 H new ATOM 368 N LEU A 28 -6.785 2.534 4.422 1.00 0.00 N ATOM 369 CA LEU A 28 -5.508 2.546 3.717 1.00 0.00 C ATOM 370 C LEU A 28 -4.988 3.970 3.554 1.00 0.00 C ATOM 371 O LEU A 28 -3.917 4.312 4.054 1.00 0.00 O ATOM 372 CB LEU A 28 -5.654 1.884 2.346 1.00 0.00 C ATOM 373 CG LEU A 28 -4.471 2.050 1.391 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.208 1.462 1.999 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.774 1.398 0.049 1.00 0.00 C ATOM 0 H LEU A 28 -7.559 2.143 3.885 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.788 1.983 4.311 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.827 0.818 2.496 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.544 2.287 1.863 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.308 3.115 1.226 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.377 1.589 1.305 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.982 1.974 2.934 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.358 0.400 2.194 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.922 1.526 -0.618 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.964 0.335 0.196 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.654 1.866 -0.393 1.00 0.00 H new ATOM 387 N SER A 29 -5.756 4.798 2.853 1.00 0.00 N ATOM 388 CA SER A 29 -5.373 6.186 2.623 1.00 0.00 C ATOM 389 C SER A 29 -4.918 6.847 3.920 1.00 0.00 C ATOM 390 O SER A 29 -3.951 7.607 3.938 1.00 0.00 O ATOM 391 CB SER A 29 -6.544 6.967 2.022 1.00 0.00 C ATOM 392 OG SER A 29 -6.135 8.260 1.610 1.00 0.00 O ATOM 0 H SER A 29 -6.647 4.532 2.434 1.00 0.00 H new ATOM 0 HA SER A 29 -4.540 6.195 1.920 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.950 6.422 1.170 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.344 7.052 2.757 1.00 0.00 H new ATOM 0 HG SER A 29 -6.900 8.739 1.228 1.00 0.00 H new ATOM 398 N LYS A 30 -5.624 6.550 5.007 1.00 0.00 N ATOM 399 CA LYS A 30 -5.294 7.113 6.311 1.00 0.00 C ATOM 400 C LYS A 30 -3.983 6.537 6.836 1.00 0.00 C ATOM 401 O LYS A 30 -3.145 7.263 7.371 1.00 0.00 O ATOM 402 CB LYS A 30 -6.421 6.835 7.308 1.00 0.00 C ATOM 403 CG LYS A 30 -6.556 7.898 8.385 1.00 0.00 C ATOM 404 CD LYS A 30 -7.673 7.566 9.360 1.00 0.00 C ATOM 405 CE LYS A 30 -7.270 6.446 10.307 1.00 0.00 C ATOM 406 NZ LYS A 30 -8.362 6.108 11.262 1.00 0.00 N ATOM 0 H LYS A 30 -6.428 5.923 5.010 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.176 8.190 6.195 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.363 6.757 6.766 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.245 5.869 7.782 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.615 7.990 8.927 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.752 8.864 7.921 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.932 8.455 9.935 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.565 7.273 8.807 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.005 5.560 9.730 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.380 6.742 10.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.049 5.341 11.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.598 6.946 11.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.203 5.801 10.733 1.00 0.00 H new ATOM 420 N HIS A 31 -3.811 5.228 6.678 1.00 0.00 N ATOM 421 CA HIS A 31 -2.600 4.556 7.135 1.00 0.00 C ATOM 422 C HIS A 31 -1.411 4.919 6.251 1.00 0.00 C ATOM 423 O HIS A 31 -0.261 4.667 6.610 1.00 0.00 O ATOM 424 CB HIS A 31 -2.804 3.040 7.138 1.00 0.00 C ATOM 425 CG HIS A 31 -1.532 2.265 6.981 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.755 1.869 8.049 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.903 1.811 5.871 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.298 1.207 7.603 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.231 1.157 6.285 1.00 0.00 N ATOM 0 H HIS A 31 -4.494 4.612 6.237 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.390 4.889 8.151 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.285 2.748 8.072 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.486 2.772 6.331 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.961 2.058 9.030 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.232 1.939 4.850 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.080 0.780 8.213 1.00 0.00 H new ATOM 437 N GLN A 32 -1.696 5.512 5.097 1.00 0.00 N ATOM 438 CA GLN A 32 -0.650 5.909 4.163 1.00 0.00 C ATOM 439 C GLN A 32 -0.002 7.220 4.596 1.00 0.00 C ATOM 440 O GLN A 32 1.196 7.428 4.397 1.00 0.00 O ATOM 441 CB GLN A 32 -1.223 6.052 2.752 1.00 0.00 C ATOM 442 CG GLN A 32 -1.523 4.721 2.079 1.00 0.00 C ATOM 443 CD GLN A 32 -1.442 4.801 0.568 1.00 0.00 C ATOM 444 OE1 GLN A 32 -2.024 5.692 -0.051 1.00 0.00 O ATOM 445 NE2 GLN A 32 -0.717 3.866 -0.037 1.00 0.00 N ATOM 0 H GLN A 32 -2.643 5.728 4.786 1.00 0.00 H new ATOM 0 HA GLN A 32 0.113 5.131 4.160 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.139 6.641 2.799 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.517 6.610 2.137 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.819 3.970 2.438 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.520 4.388 2.369 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.251 3.146 0.515 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.626 3.869 -1.053 1.00 0.00 H new ATOM 454 N LEU A 33 -0.800 8.101 5.188 1.00 0.00 N ATOM 455 CA LEU A 33 -0.304 9.393 5.650 1.00 0.00 C ATOM 456 C LEU A 33 0.830 9.214 6.654 1.00 0.00 C ATOM 457 O LEU A 33 1.585 10.148 6.925 1.00 0.00 O ATOM 458 CB LEU A 33 -1.439 10.200 6.283 1.00 0.00 C ATOM 459 CG LEU A 33 -2.610 10.547 5.364 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.860 10.842 6.179 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.259 11.732 4.475 1.00 0.00 C ATOM 0 H LEU A 33 -1.793 7.945 5.360 1.00 0.00 H new ATOM 0 HA LEU A 33 0.082 9.936 4.787 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.825 9.640 7.134 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.023 11.128 6.675 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.812 9.687 4.726 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.683 11.087 5.507 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.123 9.966 6.771 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.671 11.685 6.843 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.105 11.964 3.828 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -2.029 12.598 5.096 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.392 11.484 3.863 1.00 0.00 H new ATOM 473 N ILE A 34 0.944 8.009 7.202 1.00 0.00 N ATOM 474 CA ILE A 34 1.988 7.707 8.173 1.00 0.00 C ATOM 475 C ILE A 34 3.330 7.481 7.485 1.00 0.00 C ATOM 476 O ILE A 34 4.387 7.738 8.063 1.00 0.00 O ATOM 477 CB ILE A 34 1.636 6.463 9.009 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.074 5.191 8.280 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.143 6.425 9.300 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.496 3.925 8.873 1.00 0.00 C ATOM 0 H ILE A 34 0.326 7.226 6.990 1.00 0.00 H new ATOM 0 HA ILE A 34 2.063 8.570 8.835 1.00 0.00 H new ATOM 0 HB ILE A 34 2.170 6.518 9.958 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.777 5.261 7.234 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.162 5.128 8.299 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.090 5.540 9.892 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.142 7.318 9.856 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.410 6.390 8.361 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.849 3.064 8.306 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.814 3.831 9.911 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.408 3.967 8.830 1.00 0.00 H new ATOM 492 N HIS A 35 3.280 6.999 6.247 1.00 0.00 N ATOM 493 CA HIS A 35 4.493 6.741 5.479 1.00 0.00 C ATOM 494 C HIS A 35 5.100 8.043 4.967 1.00 0.00 C ATOM 495 O HIS A 35 6.320 8.173 4.866 1.00 0.00 O ATOM 496 CB HIS A 35 4.189 5.810 4.304 1.00 0.00 C ATOM 497 CG HIS A 35 4.071 4.369 4.696 1.00 0.00 C ATOM 498 ND1 HIS A 35 5.134 3.629 5.169 1.00 0.00 N ATOM 499 CD2 HIS A 35 3.008 3.533 4.685 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.730 2.399 5.430 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.443 2.314 5.145 1.00 0.00 N ATOM 0 H HIS A 35 2.414 6.780 5.755 1.00 0.00 H new ATOM 0 HA HIS A 35 5.215 6.259 6.138 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.259 6.127 3.831 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.977 5.912 3.557 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.084 3.977 5.297 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.004 3.778 4.373 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.347 1.599 5.812 1.00 0.00 H new ATOM 509 N ALA A 36 4.241 9.005 4.645 1.00 0.00 N ATOM 510 CA ALA A 36 4.693 10.297 4.145 1.00 0.00 C ATOM 511 C ALA A 36 5.155 11.196 5.287 1.00 0.00 C ATOM 512 O ALA A 36 6.233 11.786 5.228 1.00 0.00 O ATOM 513 CB ALA A 36 3.584 10.974 3.353 1.00 0.00 C ATOM 0 H ALA A 36 3.228 8.913 4.722 1.00 0.00 H new ATOM 0 HA ALA A 36 5.543 10.126 3.485 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.936 11.938 2.986 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.303 10.344 2.509 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.717 11.125 3.997 1.00 0.00 H new ATOM 519 N GLY A 37 4.331 11.297 6.325 1.00 0.00 N ATOM 520 CA GLY A 37 4.672 12.127 7.465 1.00 0.00 C ATOM 521 C GLY A 37 5.052 13.538 7.062 1.00 0.00 C ATOM 522 O GLY A 37 6.234 13.859 6.943 1.00 0.00 O ATOM 0 H GLY A 37 3.433 10.819 6.397 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.825 12.164 8.150 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.501 11.672 8.007 1.00 0.00 H new ATOM 526 N GLU A 38 4.048 14.383 6.849 1.00 0.00 N ATOM 527 CA GLU A 38 4.284 15.766 6.454 1.00 0.00 C ATOM 528 C GLU A 38 4.006 16.718 7.614 1.00 0.00 C ATOM 529 O GLU A 38 2.856 16.928 7.997 1.00 0.00 O ATOM 530 CB GLU A 38 3.406 16.135 5.256 1.00 0.00 C ATOM 531 CG GLU A 38 1.917 16.084 5.554 1.00 0.00 C ATOM 532 CD GLU A 38 1.072 16.027 4.296 1.00 0.00 C ATOM 533 OE1 GLU A 38 1.225 15.059 3.522 1.00 0.00 O ATOM 534 OE2 GLU A 38 0.259 16.951 4.085 1.00 0.00 O ATOM 0 H GLU A 38 3.064 14.134 6.943 1.00 0.00 H new ATOM 0 HA GLU A 38 5.332 15.862 6.170 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.667 17.139 4.921 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.627 15.456 4.432 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.703 15.211 6.171 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.636 16.962 6.136 1.00 0.00 H new ATOM 541 N ASN A 39 5.069 17.291 8.169 1.00 0.00 N ATOM 542 CA ASN A 39 4.941 18.219 9.286 1.00 0.00 C ATOM 543 C ASN A 39 6.191 19.085 9.420 1.00 0.00 C ATOM 544 O ASN A 39 7.311 18.646 9.159 1.00 0.00 O ATOM 545 CB ASN A 39 4.696 17.454 10.588 1.00 0.00 C ATOM 546 CG ASN A 39 3.799 16.247 10.388 1.00 0.00 C ATOM 547 OD1 ASN A 39 4.248 15.195 9.934 1.00 0.00 O ATOM 548 ND2 ASN A 39 2.524 16.395 10.728 1.00 0.00 N ATOM 0 H ASN A 39 6.028 17.129 7.863 1.00 0.00 H new ATOM 0 HA ASN A 39 4.089 18.869 9.089 1.00 0.00 H new ATOM 0 HB2 ASN A 39 5.651 17.129 11.001 1.00 0.00 H new ATOM 0 HB3 ASN A 39 4.243 18.123 11.320 1.00 0.00 H new ATOM 0 HD21 ASN A 39 1.873 15.618 10.617 1.00 0.00 H new ATOM 0 HD22 ASN A 39 2.196 17.286 11.101 1.00 0.00 H new ATOM 555 N PRO A 40 5.996 20.344 9.838 1.00 0.00 N ATOM 556 CA PRO A 40 7.095 21.298 10.018 1.00 0.00 C ATOM 557 C PRO A 40 7.986 20.939 11.202 1.00 0.00 C ATOM 558 O PRO A 40 9.031 21.554 11.413 1.00 0.00 O ATOM 559 CB PRO A 40 6.375 22.624 10.273 1.00 0.00 C ATOM 560 CG PRO A 40 5.050 22.235 10.831 1.00 0.00 C ATOM 561 CD PRO A 40 4.688 20.935 10.169 1.00 0.00 C ATOM 0 HA PRO A 40 7.762 21.318 9.156 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.931 23.248 10.972 1.00 0.00 H new ATOM 0 HB3 PRO A 40 6.264 23.197 9.353 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.101 22.121 11.914 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.300 22.999 10.626 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.113 20.291 10.835 1.00 0.00 H new ATOM 0 HD3 PRO A 40 4.082 21.093 9.277 1.00 0.00 H new ATOM 569 N SER A 41 7.566 19.939 11.971 1.00 0.00 N ATOM 570 CA SER A 41 8.325 19.500 13.136 1.00 0.00 C ATOM 571 C SER A 41 8.846 18.079 12.942 1.00 0.00 C ATOM 572 O SER A 41 8.196 17.249 12.307 1.00 0.00 O ATOM 573 CB SER A 41 7.456 19.570 14.393 1.00 0.00 C ATOM 574 OG SER A 41 8.165 19.108 15.530 1.00 0.00 O ATOM 0 H SER A 41 6.704 19.418 11.808 1.00 0.00 H new ATOM 0 HA SER A 41 9.178 20.168 13.255 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.130 20.597 14.557 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.558 18.969 14.252 1.00 0.00 H new ATOM 0 HG SER A 41 7.588 19.165 16.320 1.00 0.00 H new ATOM 580 N GLY A 42 10.024 17.806 13.494 1.00 0.00 N ATOM 581 CA GLY A 42 10.613 16.485 13.371 1.00 0.00 C ATOM 582 C GLY A 42 11.579 16.174 14.497 1.00 0.00 C ATOM 583 O GLY A 42 11.523 16.769 15.574 1.00 0.00 O ATOM 0 H GLY A 42 10.581 18.476 14.024 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.820 15.737 13.359 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.135 16.411 12.417 1.00 0.00 H new ATOM 587 N PRO A 43 12.489 15.219 14.254 1.00 0.00 N ATOM 588 CA PRO A 43 13.487 14.807 15.245 1.00 0.00 C ATOM 589 C PRO A 43 14.539 15.884 15.491 1.00 0.00 C ATOM 590 O PRO A 43 14.518 16.940 14.860 1.00 0.00 O ATOM 591 CB PRO A 43 14.127 13.570 14.611 1.00 0.00 C ATOM 592 CG PRO A 43 13.924 13.748 13.146 1.00 0.00 C ATOM 593 CD PRO A 43 12.613 14.469 12.994 1.00 0.00 C ATOM 0 HA PRO A 43 13.039 14.619 16.221 1.00 0.00 H new ATOM 0 HB2 PRO A 43 15.186 13.501 14.859 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.656 12.654 14.968 1.00 0.00 H new ATOM 0 HG2 PRO A 43 14.739 14.323 12.706 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.901 12.785 12.635 1.00 0.00 H new ATOM 0 HD2 PRO A 43 12.617 15.133 12.130 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.785 13.773 12.857 1.00 0.00 H new ATOM 601 N SER A 44 15.457 15.608 16.412 1.00 0.00 N ATOM 602 CA SER A 44 16.515 16.556 16.743 1.00 0.00 C ATOM 603 C SER A 44 17.101 17.179 15.480 1.00 0.00 C ATOM 604 O SER A 44 17.180 16.534 14.435 1.00 0.00 O ATOM 605 CB SER A 44 17.620 15.860 17.541 1.00 0.00 C ATOM 606 OG SER A 44 18.614 16.784 17.947 1.00 0.00 O ATOM 0 H SER A 44 15.490 14.737 16.942 1.00 0.00 H new ATOM 0 HA SER A 44 16.081 17.350 17.351 1.00 0.00 H new ATOM 0 HB2 SER A 44 17.190 15.375 18.417 1.00 0.00 H new ATOM 0 HB3 SER A 44 18.073 15.077 16.934 1.00 0.00 H new ATOM 0 HG SER A 44 19.417 16.662 17.399 1.00 0.00 H new ATOM 612 N SER A 45 17.511 18.439 15.585 1.00 0.00 N ATOM 613 CA SER A 45 18.086 19.153 14.451 1.00 0.00 C ATOM 614 C SER A 45 19.566 18.819 14.293 1.00 0.00 C ATOM 615 O SER A 45 19.992 18.308 13.257 1.00 0.00 O ATOM 616 CB SER A 45 17.909 20.662 14.628 1.00 0.00 C ATOM 617 OG SER A 45 18.047 21.341 13.391 1.00 0.00 O ATOM 0 H SER A 45 17.456 18.986 16.444 1.00 0.00 H new ATOM 0 HA SER A 45 17.561 18.836 13.550 1.00 0.00 H new ATOM 0 HB2 SER A 45 16.926 20.869 15.052 1.00 0.00 H new ATOM 0 HB3 SER A 45 18.647 21.037 15.337 1.00 0.00 H new ATOM 0 HG SER A 45 17.928 22.304 13.531 1.00 0.00 H new ATOM 623 N GLY A 46 20.347 19.111 15.329 1.00 0.00 N ATOM 624 CA GLY A 46 21.771 18.835 15.286 1.00 0.00 C ATOM 625 C GLY A 46 22.266 18.148 16.543 1.00 0.00 C ATOM 626 O GLY A 46 21.449 17.651 17.316 1.00 0.00 O ATOM 0 H GLY A 46 20.019 19.534 16.197 1.00 0.00 H new ATOM 0 HA2 GLY A 46 21.991 18.208 14.422 1.00 0.00 H new ATOM 0 HA3 GLY A 46 22.315 19.769 15.148 1.00 0.00 H new TER 630 GLY A 46 HETATM 631 ZN ZN A 201 1.783 1.070 4.929 1.00 0.00 ZN