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 Single : A 1 GLY N :NH3+ -107:sc= 0.0424 (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= -0.125 USER MOD Single : A 6 SER OG : rot -56:sc= 0.606 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.144 USER MOD Single : A 9 LYS NZ :NH3+ -159:sc= -0.0377 (180deg=-0.293) USER MOD Single : A 11 HIS : no HD1:sc= -2.22 K(o=-2.2,f=-3!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) 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! C(o=-2!,f=-3.1!) USER MOD Single : A 29 SER OG : rot -41:sc= 0.115 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.12 X(o=-1.1,f=-1) USER MOD Single : A 39 ASN : amide:sc= -1.47 K(o=-1.5,f=-3.3!) USER MOD Single : A 41 SER OG : rot 27:sc= 1.01 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 -12.844 -5.568 17.502 1.00 0.00 N ATOM 2 CA GLY A 1 -12.676 -7.009 17.529 1.00 0.00 C ATOM 3 C GLY A 1 -11.919 -7.527 16.322 1.00 0.00 C ATOM 4 O GLY A 1 -11.916 -6.896 15.265 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.217 -5.132 18.208 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.604 -5.208 16.556 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.832 -5.329 17.723 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.144 -7.293 18.437 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.656 -7.485 17.572 1.00 0.00 H new ATOM 8 N SER A 2 -11.274 -8.679 16.479 1.00 0.00 N ATOM 9 CA SER A 2 -10.506 -9.279 15.395 1.00 0.00 C ATOM 10 C SER A 2 -10.895 -10.740 15.197 1.00 0.00 C ATOM 11 O SER A 2 -11.175 -11.456 16.159 1.00 0.00 O ATOM 12 CB SER A 2 -9.007 -9.173 15.684 1.00 0.00 C ATOM 13 OG SER A 2 -8.605 -7.820 15.803 1.00 0.00 O ATOM 0 H SER A 2 -11.268 -9.215 17.347 1.00 0.00 H new ATOM 0 HA SER A 2 -10.732 -8.734 14.478 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.772 -9.708 16.604 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.444 -9.654 14.884 1.00 0.00 H new ATOM 0 HG SER A 2 -7.644 -7.780 15.989 1.00 0.00 H new ATOM 19 N SER A 3 -10.911 -11.177 13.942 1.00 0.00 N ATOM 20 CA SER A 3 -11.270 -12.553 13.615 1.00 0.00 C ATOM 21 C SER A 3 -10.197 -13.203 12.747 1.00 0.00 C ATOM 22 O SER A 3 -9.229 -12.556 12.349 1.00 0.00 O ATOM 23 CB SER A 3 -12.619 -12.593 12.894 1.00 0.00 C ATOM 24 OG SER A 3 -12.475 -12.257 11.525 1.00 0.00 O ATOM 0 H SER A 3 -10.680 -10.598 13.134 1.00 0.00 H new ATOM 0 HA SER A 3 -11.347 -13.113 14.547 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.054 -13.589 12.984 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.311 -11.899 13.371 1.00 0.00 H new ATOM 0 HG SER A 3 -13.350 -12.291 11.086 1.00 0.00 H new ATOM 30 N GLY A 4 -10.377 -14.488 12.458 1.00 0.00 N ATOM 31 CA GLY A 4 -9.417 -15.205 11.640 1.00 0.00 C ATOM 32 C GLY A 4 -9.655 -15.005 10.157 1.00 0.00 C ATOM 33 O GLY A 4 -10.740 -14.593 9.745 1.00 0.00 O ATOM 0 H GLY A 4 -11.170 -15.045 12.776 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.410 -14.872 11.891 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.469 -16.269 11.873 1.00 0.00 H new ATOM 37 N SER A 5 -8.639 -15.295 9.351 1.00 0.00 N ATOM 38 CA SER A 5 -8.741 -15.140 7.904 1.00 0.00 C ATOM 39 C SER A 5 -9.378 -16.372 7.269 1.00 0.00 C ATOM 40 O SER A 5 -10.349 -16.265 6.520 1.00 0.00 O ATOM 41 CB SER A 5 -7.358 -14.896 7.297 1.00 0.00 C ATOM 42 OG SER A 5 -6.476 -15.965 7.592 1.00 0.00 O ATOM 0 H SER A 5 -7.735 -15.639 9.675 1.00 0.00 H new ATOM 0 HA SER A 5 -9.376 -14.278 7.700 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.447 -14.781 6.217 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.947 -13.964 7.684 1.00 0.00 H new ATOM 0 HG SER A 5 -5.600 -15.786 7.192 1.00 0.00 H new ATOM 48 N SER A 6 -8.824 -17.541 7.574 1.00 0.00 N ATOM 49 CA SER A 6 -9.335 -18.794 7.030 1.00 0.00 C ATOM 50 C SER A 6 -9.533 -18.690 5.521 1.00 0.00 C ATOM 51 O SER A 6 -10.533 -19.162 4.981 1.00 0.00 O ATOM 52 CB SER A 6 -10.656 -19.166 7.705 1.00 0.00 C ATOM 53 OG SER A 6 -11.115 -20.432 7.264 1.00 0.00 O ATOM 0 H SER A 6 -8.022 -17.647 8.195 1.00 0.00 H new ATOM 0 HA SER A 6 -8.601 -19.575 7.230 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.524 -19.180 8.787 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.407 -18.407 7.485 1.00 0.00 H new ATOM 0 HG SER A 6 -11.192 -20.430 6.287 1.00 0.00 H new ATOM 59 N GLY A 7 -8.571 -18.069 4.845 1.00 0.00 N ATOM 60 CA GLY A 7 -8.658 -17.914 3.405 1.00 0.00 C ATOM 61 C GLY A 7 -7.535 -17.063 2.845 1.00 0.00 C ATOM 62 O GLY A 7 -7.475 -15.858 3.092 1.00 0.00 O ATOM 0 H GLY A 7 -7.733 -17.671 5.269 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.634 -18.897 2.935 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.616 -17.461 3.149 1.00 0.00 H new ATOM 66 N THR A 8 -6.641 -17.691 2.088 1.00 0.00 N ATOM 67 CA THR A 8 -5.513 -16.984 1.493 1.00 0.00 C ATOM 68 C THR A 8 -5.920 -15.590 1.029 1.00 0.00 C ATOM 69 O THR A 8 -5.265 -14.600 1.355 1.00 0.00 O ATOM 70 CB THR A 8 -4.931 -17.761 0.297 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.936 -17.943 -0.706 1.00 0.00 O ATOM 72 CG2 THR A 8 -4.398 -19.116 0.740 1.00 0.00 C ATOM 0 H THR A 8 -6.676 -18.687 1.872 1.00 0.00 H new ATOM 0 HA THR A 8 -4.750 -16.898 2.267 1.00 0.00 H new ATOM 0 HB THR A 8 -4.106 -17.181 -0.118 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.557 -18.436 -1.463 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.992 -19.647 -0.121 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.612 -18.973 1.482 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.208 -19.700 1.177 1.00 0.00 H new ATOM 80 N LYS A 9 -7.005 -15.519 0.267 1.00 0.00 N ATOM 81 CA LYS A 9 -7.502 -14.246 -0.241 1.00 0.00 C ATOM 82 C LYS A 9 -7.264 -13.127 0.768 1.00 0.00 C ATOM 83 O LYS A 9 -7.231 -13.366 1.975 1.00 0.00 O ATOM 84 CB LYS A 9 -8.995 -14.349 -0.562 1.00 0.00 C ATOM 85 CG LYS A 9 -9.289 -15.074 -1.864 1.00 0.00 C ATOM 86 CD LYS A 9 -9.259 -14.124 -3.050 1.00 0.00 C ATOM 87 CE LYS A 9 -10.608 -13.453 -3.261 1.00 0.00 C ATOM 88 NZ LYS A 9 -11.635 -14.414 -3.748 1.00 0.00 N ATOM 0 H LYS A 9 -7.558 -16.329 -0.013 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.956 -14.010 -1.154 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.499 -14.867 0.254 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.417 -13.345 -0.611 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.556 -15.867 -2.013 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.267 -15.551 -1.803 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.494 -13.364 -2.889 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.979 -14.672 -3.950 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.943 -13.008 -2.324 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.501 -12.641 -3.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.407 -13.892 -4.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.202 -15.068 -4.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -12.015 -14.954 -2.944 1.00 0.00 H new ATOM 102 N GLU A 10 -7.101 -11.908 0.265 1.00 0.00 N ATOM 103 CA GLU A 10 -6.867 -10.753 1.125 1.00 0.00 C ATOM 104 C GLU A 10 -7.790 -9.598 0.748 1.00 0.00 C ATOM 105 O GLU A 10 -8.552 -9.687 -0.215 1.00 0.00 O ATOM 106 CB GLU A 10 -5.407 -10.305 1.029 1.00 0.00 C ATOM 107 CG GLU A 10 -5.041 -9.709 -0.320 1.00 0.00 C ATOM 108 CD GLU A 10 -3.671 -9.058 -0.318 1.00 0.00 C ATOM 109 OE1 GLU A 10 -2.663 -9.794 -0.315 1.00 0.00 O ATOM 110 OE2 GLU A 10 -3.609 -7.810 -0.320 1.00 0.00 O ATOM 0 H GLU A 10 -7.126 -11.694 -0.732 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.083 -11.048 2.152 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.210 -9.568 1.808 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.760 -11.159 1.227 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.066 -10.492 -1.078 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.790 -8.969 -0.601 1.00 0.00 H new ATOM 117 N HIS A 11 -7.717 -8.515 1.516 1.00 0.00 N ATOM 118 CA HIS A 11 -8.547 -7.342 1.263 1.00 0.00 C ATOM 119 C HIS A 11 -8.177 -6.691 -0.066 1.00 0.00 C ATOM 120 O HIS A 11 -7.062 -6.839 -0.569 1.00 0.00 O ATOM 121 CB HIS A 11 -8.395 -6.331 2.399 1.00 0.00 C ATOM 122 CG HIS A 11 -9.095 -6.737 3.660 1.00 0.00 C ATOM 123 ND1 HIS A 11 -10.445 -7.013 3.716 1.00 0.00 N ATOM 124 CD2 HIS A 11 -8.623 -6.914 4.916 1.00 0.00 C ATOM 125 CE1 HIS A 11 -10.773 -7.342 4.953 1.00 0.00 C ATOM 126 NE2 HIS A 11 -9.686 -7.289 5.701 1.00 0.00 N ATOM 0 H HIS A 11 -7.093 -8.425 2.318 1.00 0.00 H new ATOM 0 HA HIS A 11 -9.586 -7.666 1.211 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.335 -6.191 2.611 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -8.784 -5.367 2.071 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -7.601 -6.785 5.241 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -11.762 -7.609 5.294 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -9.643 -7.493 6.699 1.00 0.00 H new ATOM 134 N PRO A 12 -9.132 -5.954 -0.651 1.00 0.00 N ATOM 135 CA PRO A 12 -8.930 -5.266 -1.930 1.00 0.00 C ATOM 136 C PRO A 12 -7.962 -4.094 -1.811 1.00 0.00 C ATOM 137 O PRO A 12 -7.408 -3.630 -2.807 1.00 0.00 O ATOM 138 CB PRO A 12 -10.332 -4.767 -2.290 1.00 0.00 C ATOM 139 CG PRO A 12 -11.037 -4.643 -0.983 1.00 0.00 C ATOM 140 CD PRO A 12 -10.484 -5.735 -0.109 1.00 0.00 C ATOM 0 HA PRO A 12 -8.491 -5.923 -2.681 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.290 -3.810 -2.810 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.844 -5.467 -2.951 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.865 -3.663 -0.538 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.114 -4.752 -1.109 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.453 -5.435 0.938 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.090 -6.639 -0.164 1.00 0.00 H new ATOM 148 N PHE A 13 -7.762 -3.620 -0.585 1.00 0.00 N ATOM 149 CA PHE A 13 -6.860 -2.501 -0.336 1.00 0.00 C ATOM 150 C PHE A 13 -5.608 -2.966 0.403 1.00 0.00 C ATOM 151 O PHE A 13 -5.677 -3.395 1.554 1.00 0.00 O ATOM 152 CB PHE A 13 -7.572 -1.416 0.474 1.00 0.00 C ATOM 153 CG PHE A 13 -8.848 -0.937 -0.156 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.821 -0.049 -1.219 1.00 0.00 C ATOM 155 CD2 PHE A 13 -10.075 -1.376 0.314 1.00 0.00 C ATOM 156 CE1 PHE A 13 -9.995 0.394 -1.800 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.252 -0.938 -0.263 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.211 -0.052 -1.322 1.00 0.00 C ATOM 0 H PHE A 13 -8.212 -3.993 0.251 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.559 -2.087 -1.298 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.791 -1.802 1.470 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.899 -0.568 0.601 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.872 0.301 -1.598 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.112 -2.069 1.141 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.961 1.088 -2.627 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.202 -1.288 0.113 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.129 0.291 -1.775 1.00 0.00 H new ATOM 168 N LYS A 14 -4.465 -2.876 -0.269 1.00 0.00 N ATOM 169 CA LYS A 14 -3.197 -3.286 0.322 1.00 0.00 C ATOM 170 C LYS A 14 -2.146 -2.190 0.169 1.00 0.00 C ATOM 171 O LYS A 14 -1.854 -1.747 -0.942 1.00 0.00 O ATOM 172 CB LYS A 14 -2.700 -4.578 -0.330 1.00 0.00 C ATOM 173 CG LYS A 14 -1.341 -5.031 0.174 1.00 0.00 C ATOM 174 CD LYS A 14 -0.573 -5.788 -0.896 1.00 0.00 C ATOM 175 CE LYS A 14 0.521 -6.654 -0.290 1.00 0.00 C ATOM 176 NZ LYS A 14 0.791 -7.864 -1.115 1.00 0.00 N ATOM 0 H LYS A 14 -4.391 -2.523 -1.223 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.361 -3.463 1.385 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.427 -5.369 -0.149 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.648 -4.434 -1.409 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.763 -4.164 0.493 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.470 -5.668 1.049 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.261 -6.414 -1.465 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.131 -5.080 -1.598 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.436 -6.069 -0.193 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.229 -6.958 0.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.542 -8.428 -0.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.075 -8.436 -1.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.094 -7.575 -2.067 1.00 0.00 H new ATOM 190 N CYS A 15 -1.581 -1.758 1.291 1.00 0.00 N ATOM 191 CA CYS A 15 -0.562 -0.716 1.282 1.00 0.00 C ATOM 192 C CYS A 15 0.642 -1.139 0.446 1.00 0.00 C ATOM 193 O CYS A 15 1.233 -2.192 0.678 1.00 0.00 O ATOM 194 CB CYS A 15 -0.117 -0.396 2.711 1.00 0.00 C ATOM 195 SG CYS A 15 0.976 1.055 2.842 1.00 0.00 S ATOM 0 H CYS A 15 -1.812 -2.114 2.219 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.997 0.178 0.835 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.001 -0.228 3.326 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.398 -1.264 3.123 1.00 0.00 H new ATOM 200 N ASN A 16 0.999 -0.309 -0.529 1.00 0.00 N ATOM 201 CA ASN A 16 2.133 -0.596 -1.401 1.00 0.00 C ATOM 202 C ASN A 16 3.419 -0.004 -0.834 1.00 0.00 C ATOM 203 O ASN A 16 4.429 0.090 -1.530 1.00 0.00 O ATOM 204 CB ASN A 16 1.877 -0.042 -2.804 1.00 0.00 C ATOM 205 CG ASN A 16 0.935 -0.916 -3.609 1.00 0.00 C ATOM 206 OD1 ASN A 16 1.367 -1.834 -4.307 1.00 0.00 O ATOM 207 ND2 ASN A 16 -0.359 -0.634 -3.515 1.00 0.00 N ATOM 0 H ASN A 16 0.520 0.567 -0.735 1.00 0.00 H new ATOM 0 HA ASN A 16 2.249 -1.678 -1.461 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.458 0.961 -2.724 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.825 0.049 -3.334 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.041 -1.188 -4.034 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.671 0.136 -2.924 1.00 0.00 H new ATOM 214 N GLU A 17 3.373 0.393 0.434 1.00 0.00 N ATOM 215 CA GLU A 17 4.535 0.977 1.093 1.00 0.00 C ATOM 216 C GLU A 17 5.127 0.007 2.112 1.00 0.00 C ATOM 217 O GLU A 17 6.344 -0.075 2.274 1.00 0.00 O ATOM 218 CB GLU A 17 4.153 2.288 1.783 1.00 0.00 C ATOM 219 CG GLU A 17 3.454 3.277 0.866 1.00 0.00 C ATOM 220 CD GLU A 17 3.569 4.708 1.355 1.00 0.00 C ATOM 221 OE1 GLU A 17 4.696 5.247 1.351 1.00 0.00 O ATOM 222 OE2 GLU A 17 2.534 5.289 1.742 1.00 0.00 O ATOM 0 H GLU A 17 2.544 0.321 1.025 1.00 0.00 H new ATOM 0 HA GLU A 17 5.288 1.182 0.332 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.502 2.067 2.629 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.053 2.752 2.186 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.881 3.203 -0.134 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.401 3.009 0.784 1.00 0.00 H new ATOM 229 N CYS A 18 4.255 -0.727 2.797 1.00 0.00 N ATOM 230 CA CYS A 18 4.689 -1.691 3.801 1.00 0.00 C ATOM 231 C CYS A 18 4.172 -3.088 3.472 1.00 0.00 C ATOM 232 O CYS A 18 4.856 -4.085 3.701 1.00 0.00 O ATOM 233 CB CYS A 18 4.201 -1.268 5.188 1.00 0.00 C ATOM 234 SG CYS A 18 2.388 -1.222 5.357 1.00 0.00 S ATOM 0 H CYS A 18 3.244 -0.672 2.675 1.00 0.00 H new ATOM 0 HA CYS A 18 5.779 -1.716 3.798 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.607 -1.956 5.930 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.602 -0.280 5.417 1.00 0.00 H new ATOM 239 N GLY A 19 2.958 -3.153 2.932 1.00 0.00 N ATOM 240 CA GLY A 19 2.370 -4.432 2.580 1.00 0.00 C ATOM 241 C GLY A 19 1.162 -4.769 3.432 1.00 0.00 C ATOM 242 O GLY A 19 0.745 -5.925 3.503 1.00 0.00 O ATOM 0 H GLY A 19 2.372 -2.343 2.732 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.078 -4.417 1.530 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.119 -5.216 2.691 1.00 0.00 H new ATOM 246 N LYS A 20 0.598 -3.757 4.083 1.00 0.00 N ATOM 247 CA LYS A 20 -0.569 -3.950 4.935 1.00 0.00 C ATOM 248 C LYS A 20 -1.837 -4.085 4.099 1.00 0.00 C ATOM 249 O LYS A 20 -1.816 -3.886 2.884 1.00 0.00 O ATOM 250 CB LYS A 20 -0.711 -2.780 5.912 1.00 0.00 C ATOM 251 CG LYS A 20 0.020 -2.993 7.226 1.00 0.00 C ATOM 252 CD LYS A 20 -0.504 -2.068 8.312 1.00 0.00 C ATOM 253 CE LYS A 20 0.162 -2.347 9.651 1.00 0.00 C ATOM 254 NZ LYS A 20 -0.577 -1.716 10.780 1.00 0.00 N ATOM 0 H LYS A 20 0.931 -2.794 4.036 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.428 -4.872 5.499 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.333 -1.874 5.438 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.769 -2.615 6.117 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.094 -4.030 7.543 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.086 -2.820 7.082 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.327 -1.031 8.025 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.583 -2.192 8.408 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.219 -3.424 9.811 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.186 -1.973 9.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.092 -1.929 11.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.610 -0.686 10.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.546 -2.092 10.814 1.00 0.00 H new ATOM 268 N THR A 21 -2.942 -4.423 4.757 1.00 0.00 N ATOM 269 CA THR A 21 -4.219 -4.584 4.074 1.00 0.00 C ATOM 270 C THR A 21 -5.368 -4.055 4.925 1.00 0.00 C ATOM 271 O THR A 21 -5.371 -4.209 6.147 1.00 0.00 O ATOM 272 CB THR A 21 -4.489 -6.060 3.728 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.557 -6.840 4.928 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.400 -6.611 2.821 1.00 0.00 C ATOM 0 H THR A 21 -2.978 -4.590 5.763 1.00 0.00 H new ATOM 0 HA THR A 21 -4.158 -4.007 3.151 1.00 0.00 H new ATOM 0 HB THR A 21 -5.442 -6.118 3.202 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.731 -7.777 4.700 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.612 -7.655 2.590 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.370 -6.034 1.897 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.436 -6.540 3.325 1.00 0.00 H new ATOM 282 N PHE A 22 -6.343 -3.432 4.273 1.00 0.00 N ATOM 283 CA PHE A 22 -7.499 -2.879 4.970 1.00 0.00 C ATOM 284 C PHE A 22 -8.786 -3.166 4.203 1.00 0.00 C ATOM 285 O PHE A 22 -8.840 -3.015 2.982 1.00 0.00 O ATOM 286 CB PHE A 22 -7.332 -1.371 5.163 1.00 0.00 C ATOM 287 CG PHE A 22 -5.986 -0.981 5.705 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.862 -1.018 4.896 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.846 -0.577 7.023 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.622 -0.660 5.392 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.609 -0.218 7.525 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.496 -0.259 6.708 1.00 0.00 C ATOM 0 H PHE A 22 -6.356 -3.297 3.262 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.565 -3.358 5.947 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.489 -0.871 4.207 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.106 -1.012 5.841 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.955 -1.330 3.866 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.713 -0.542 7.666 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.753 -0.694 4.751 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.513 0.094 8.554 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.529 0.022 7.097 1.00 0.00 H new ATOM 302 N SER A 23 -9.820 -3.581 4.927 1.00 0.00 N ATOM 303 CA SER A 23 -11.106 -3.894 4.315 1.00 0.00 C ATOM 304 C SER A 23 -11.599 -2.729 3.462 1.00 0.00 C ATOM 305 O SER A 23 -11.961 -2.906 2.298 1.00 0.00 O ATOM 306 CB SER A 23 -12.141 -4.225 5.392 1.00 0.00 C ATOM 307 OG SER A 23 -13.445 -4.295 4.842 1.00 0.00 O ATOM 0 H SER A 23 -9.792 -3.708 5.939 1.00 0.00 H new ATOM 0 HA SER A 23 -10.972 -4.763 3.671 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.890 -5.176 5.862 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.113 -3.466 6.173 1.00 0.00 H new ATOM 0 HG SER A 23 -14.088 -4.509 5.550 1.00 0.00 H new ATOM 313 N HIS A 24 -11.610 -1.536 4.049 1.00 0.00 N ATOM 314 CA HIS A 24 -12.057 -0.341 3.343 1.00 0.00 C ATOM 315 C HIS A 24 -10.869 0.515 2.916 1.00 0.00 C ATOM 316 O HIS A 24 -9.759 0.351 3.424 1.00 0.00 O ATOM 317 CB HIS A 24 -12.998 0.477 4.228 1.00 0.00 C ATOM 318 CG HIS A 24 -14.438 0.091 4.090 1.00 0.00 C ATOM 319 ND1 HIS A 24 -15.015 -0.934 4.809 1.00 0.00 N ATOM 320 CD2 HIS A 24 -15.420 0.600 3.310 1.00 0.00 C ATOM 321 CE1 HIS A 24 -16.289 -1.041 4.477 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.560 -0.121 3.569 1.00 0.00 N ATOM 0 H HIS A 24 -11.315 -1.372 5.011 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.594 -0.657 2.449 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.697 0.360 5.269 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.888 1.533 3.982 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -15.325 1.420 2.614 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -16.989 -1.758 4.879 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.469 0.030 3.131 1.00 0.00 H new ATOM 330 N SER A 25 -11.108 1.427 1.980 1.00 0.00 N ATOM 331 CA SER A 25 -10.057 2.306 1.481 1.00 0.00 C ATOM 332 C SER A 25 -9.724 3.389 2.503 1.00 0.00 C ATOM 333 O SER A 25 -8.557 3.628 2.812 1.00 0.00 O ATOM 334 CB SER A 25 -10.483 2.949 0.160 1.00 0.00 C ATOM 335 OG SER A 25 -11.521 3.892 0.364 1.00 0.00 O ATOM 0 H SER A 25 -12.021 1.577 1.551 1.00 0.00 H new ATOM 0 HA SER A 25 -9.165 1.704 1.311 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.627 3.440 -0.302 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.819 2.177 -0.532 1.00 0.00 H new ATOM 0 HG SER A 25 -11.775 4.290 -0.495 1.00 0.00 H new ATOM 341 N ALA A 26 -10.758 4.041 3.023 1.00 0.00 N ATOM 342 CA ALA A 26 -10.577 5.097 4.011 1.00 0.00 C ATOM 343 C ALA A 26 -9.480 4.736 5.006 1.00 0.00 C ATOM 344 O ALA A 26 -8.719 5.598 5.446 1.00 0.00 O ATOM 345 CB ALA A 26 -11.885 5.368 4.740 1.00 0.00 C ATOM 0 H ALA A 26 -11.730 3.856 2.776 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.272 6.002 3.486 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.735 6.159 5.475 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.644 5.679 4.022 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.214 4.460 5.246 1.00 0.00 H new ATOM 351 N HIS A 27 -9.404 3.456 5.358 1.00 0.00 N ATOM 352 CA HIS A 27 -8.399 2.981 6.302 1.00 0.00 C ATOM 353 C HIS A 27 -7.003 3.053 5.691 1.00 0.00 C ATOM 354 O HIS A 27 -6.076 3.593 6.297 1.00 0.00 O ATOM 355 CB HIS A 27 -8.708 1.545 6.728 1.00 0.00 C ATOM 356 CG HIS A 27 -10.066 1.381 7.338 1.00 0.00 C ATOM 357 ND1 HIS A 27 -10.963 0.417 6.930 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.678 2.064 8.334 1.00 0.00 C ATOM 359 CE1 HIS A 27 -12.068 0.515 7.646 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.921 1.507 8.506 1.00 0.00 N ATOM 0 H HIS A 27 -10.026 2.730 5.004 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.426 3.627 7.180 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.628 0.892 5.859 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.955 1.217 7.444 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.265 2.893 8.890 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.943 -0.110 7.546 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.618 1.810 9.187 1.00 0.00 H new ATOM 368 N LEU A 28 -6.859 2.505 4.489 1.00 0.00 N ATOM 369 CA LEU A 28 -5.575 2.507 3.796 1.00 0.00 C ATOM 370 C LEU A 28 -5.058 3.930 3.611 1.00 0.00 C ATOM 371 O LEU A 28 -3.970 4.271 4.076 1.00 0.00 O ATOM 372 CB LEU A 28 -5.707 1.819 2.436 1.00 0.00 C ATOM 373 CG LEU A 28 -4.537 2.013 1.470 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.254 1.457 2.067 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.836 1.352 0.132 1.00 0.00 C ATOM 0 H LEU A 28 -7.615 2.054 3.974 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.859 1.957 4.407 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.841 0.750 2.603 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.615 2.182 1.954 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.402 3.082 1.303 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.433 1.604 1.366 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.032 1.976 3.000 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.376 0.392 2.264 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.993 1.500 -0.543 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.998 0.285 0.282 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.731 1.798 -0.302 1.00 0.00 H new ATOM 387 N SER A 29 -5.846 4.757 2.932 1.00 0.00 N ATOM 388 CA SER A 29 -5.467 6.143 2.684 1.00 0.00 C ATOM 389 C SER A 29 -4.984 6.812 3.967 1.00 0.00 C ATOM 390 O SER A 29 -4.018 7.575 3.958 1.00 0.00 O ATOM 391 CB SER A 29 -6.650 6.921 2.104 1.00 0.00 C ATOM 392 OG SER A 29 -7.647 7.142 3.087 1.00 0.00 O ATOM 0 H SER A 29 -6.751 4.491 2.544 1.00 0.00 H new ATOM 0 HA SER A 29 -4.650 6.147 1.963 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.303 7.877 1.712 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.077 6.369 1.267 1.00 0.00 H new ATOM 0 HG SER A 29 -7.753 6.335 3.633 1.00 0.00 H new ATOM 398 N LYS A 30 -5.663 6.519 5.071 1.00 0.00 N ATOM 399 CA LYS A 30 -5.305 7.090 6.364 1.00 0.00 C ATOM 400 C LYS A 30 -3.982 6.518 6.863 1.00 0.00 C ATOM 401 O LYS A 30 -3.131 7.248 7.373 1.00 0.00 O ATOM 402 CB LYS A 30 -6.409 6.818 7.388 1.00 0.00 C ATOM 403 CG LYS A 30 -6.457 7.835 8.515 1.00 0.00 C ATOM 404 CD LYS A 30 -7.099 7.254 9.764 1.00 0.00 C ATOM 405 CE LYS A 30 -7.327 8.323 10.822 1.00 0.00 C ATOM 406 NZ LYS A 30 -8.588 9.078 10.585 1.00 0.00 N ATOM 0 H LYS A 30 -6.465 5.889 5.096 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.191 8.167 6.239 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.372 6.808 6.878 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.263 5.825 7.812 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.446 8.170 8.747 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.017 8.712 8.191 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.050 6.790 9.503 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.462 6.468 10.170 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.362 7.857 11.807 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.485 9.015 10.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.707 9.797 11.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.545 9.543 9.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.395 8.422 10.606 1.00 0.00 H new ATOM 420 N HIS A 31 -3.814 5.208 6.712 1.00 0.00 N ATOM 421 CA HIS A 31 -2.593 4.538 7.146 1.00 0.00 C ATOM 422 C HIS A 31 -1.423 4.900 6.236 1.00 0.00 C ATOM 423 O HIS A 31 -0.265 4.658 6.575 1.00 0.00 O ATOM 424 CB HIS A 31 -2.794 3.023 7.159 1.00 0.00 C ATOM 425 CG HIS A 31 -1.523 2.248 6.999 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.738 1.861 8.065 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.901 1.786 5.889 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.312 1.196 7.618 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.237 1.137 6.300 1.00 0.00 N ATOM 0 H HIS A 31 -4.508 4.589 6.292 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.363 4.875 8.157 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.269 2.736 8.097 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.480 2.749 6.358 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.937 2.058 9.046 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.237 1.906 4.870 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.098 0.773 8.226 1.00 0.00 H new ATOM 437 N GLN A 32 -1.734 5.478 5.081 1.00 0.00 N ATOM 438 CA GLN A 32 -0.708 5.871 4.122 1.00 0.00 C ATOM 439 C GLN A 32 -0.031 7.168 4.550 1.00 0.00 C ATOM 440 O GLN A 32 1.171 7.349 4.352 1.00 0.00 O ATOM 441 CB GLN A 32 -1.318 6.035 2.729 1.00 0.00 C ATOM 442 CG GLN A 32 -1.612 4.715 2.034 1.00 0.00 C ATOM 443 CD GLN A 32 -1.656 4.848 0.524 1.00 0.00 C ATOM 444 OE1 GLN A 32 -1.678 5.956 -0.013 1.00 0.00 O ATOM 445 NE2 GLN A 32 -1.669 3.716 -0.170 1.00 0.00 N ATOM 0 H GLN A 32 -2.688 5.685 4.786 1.00 0.00 H new ATOM 0 HA GLN A 32 0.045 5.083 4.090 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.243 6.606 2.811 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.637 6.618 2.110 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.849 3.986 2.309 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.567 4.327 2.389 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.650 2.820 0.316 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.698 3.743 -1.189 1.00 0.00 H new ATOM 454 N LEU A 33 -0.810 8.070 5.138 1.00 0.00 N ATOM 455 CA LEU A 33 -0.286 9.353 5.594 1.00 0.00 C ATOM 456 C LEU A 33 0.889 9.153 6.546 1.00 0.00 C ATOM 457 O LEU A 33 1.729 10.040 6.705 1.00 0.00 O ATOM 458 CB LEU A 33 -1.387 10.158 6.287 1.00 0.00 C ATOM 459 CG LEU A 33 -2.579 10.554 5.415 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.789 10.874 6.278 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.223 11.741 4.531 1.00 0.00 C ATOM 0 H LEU A 33 -1.806 7.936 5.310 1.00 0.00 H new ATOM 0 HA LEU A 33 0.066 9.905 4.722 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.757 9.577 7.132 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.943 11.066 6.695 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.830 9.710 4.772 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.627 11.154 5.640 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.058 9.997 6.867 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.550 11.701 6.947 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.083 12.009 3.917 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.945 12.590 5.156 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.386 11.476 3.886 1.00 0.00 H new ATOM 473 N ILE A 34 0.943 7.984 7.174 1.00 0.00 N ATOM 474 CA ILE A 34 2.017 7.667 8.107 1.00 0.00 C ATOM 475 C ILE A 34 3.339 7.461 7.375 1.00 0.00 C ATOM 476 O ILE A 34 4.412 7.710 7.925 1.00 0.00 O ATOM 477 CB ILE A 34 1.696 6.404 8.928 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.130 5.150 8.167 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.210 6.346 9.251 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.593 3.866 8.761 1.00 0.00 C ATOM 0 H ILE A 34 0.255 7.240 7.054 1.00 0.00 H new ATOM 0 HA ILE A 34 2.107 8.517 8.783 1.00 0.00 H new ATOM 0 HB ILE A 34 2.251 6.447 9.865 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.797 5.229 7.132 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.219 5.105 8.149 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.001 5.448 9.831 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.071 7.226 9.829 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.363 6.322 8.324 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.941 3.018 8.170 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.947 3.763 9.787 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.503 3.890 8.754 1.00 0.00 H new ATOM 492 N HIS A 35 3.253 7.005 6.129 1.00 0.00 N ATOM 493 CA HIS A 35 4.443 6.767 5.319 1.00 0.00 C ATOM 494 C HIS A 35 4.955 8.070 4.711 1.00 0.00 C ATOM 495 O HIS A 35 6.163 8.288 4.616 1.00 0.00 O ATOM 496 CB HIS A 35 4.138 5.759 4.210 1.00 0.00 C ATOM 497 CG HIS A 35 4.041 4.346 4.696 1.00 0.00 C ATOM 498 ND1 HIS A 35 5.086 3.688 5.310 1.00 0.00 N ATOM 499 CD2 HIS A 35 3.014 3.464 4.657 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.707 2.462 5.626 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.454 2.302 5.241 1.00 0.00 N ATOM 0 H HIS A 35 2.373 6.793 5.659 1.00 0.00 H new ATOM 0 HA HIS A 35 5.218 6.359 5.967 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.200 6.034 3.728 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.917 5.821 3.450 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.008 4.086 5.492 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.032 3.642 4.244 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.318 1.718 6.116 1.00 0.00 H new ATOM 509 N ALA A 36 4.030 8.930 4.301 1.00 0.00 N ATOM 510 CA ALA A 36 4.388 10.211 3.704 1.00 0.00 C ATOM 511 C ALA A 36 5.430 10.937 4.548 1.00 0.00 C ATOM 512 O ALA A 36 6.490 11.318 4.051 1.00 0.00 O ATOM 513 CB ALA A 36 3.150 11.078 3.531 1.00 0.00 C ATOM 0 H ALA A 36 3.026 8.763 4.371 1.00 0.00 H new ATOM 0 HA ALA A 36 4.822 10.018 2.723 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.433 12.031 3.084 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.438 10.570 2.881 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.691 11.255 4.504 1.00 0.00 H new ATOM 519 N GLY A 37 5.122 11.127 5.827 1.00 0.00 N ATOM 520 CA GLY A 37 6.042 11.809 6.719 1.00 0.00 C ATOM 521 C GLY A 37 5.520 11.890 8.140 1.00 0.00 C ATOM 522 O GLY A 37 6.191 11.463 9.079 1.00 0.00 O ATOM 0 H GLY A 37 4.252 10.821 6.262 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.999 11.288 6.716 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.226 12.816 6.345 1.00 0.00 H new ATOM 526 N GLU A 38 4.320 12.439 8.297 1.00 0.00 N ATOM 527 CA GLU A 38 3.711 12.577 9.615 1.00 0.00 C ATOM 528 C GLU A 38 3.392 11.209 10.212 1.00 0.00 C ATOM 529 O GLU A 38 3.346 10.206 9.502 1.00 0.00 O ATOM 530 CB GLU A 38 2.435 13.417 9.526 1.00 0.00 C ATOM 531 CG GLU A 38 1.260 12.676 8.908 1.00 0.00 C ATOM 532 CD GLU A 38 1.182 12.857 7.405 1.00 0.00 C ATOM 533 OE1 GLU A 38 2.180 12.551 6.719 1.00 0.00 O ATOM 534 OE2 GLU A 38 0.125 13.304 6.915 1.00 0.00 O ATOM 0 H GLU A 38 3.751 12.795 7.529 1.00 0.00 H new ATOM 0 HA GLU A 38 4.425 13.081 10.266 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.158 13.749 10.527 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.639 14.312 8.938 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.343 11.614 9.138 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.334 13.029 9.361 1.00 0.00 H new ATOM 541 N ASN A 39 3.173 11.179 11.522 1.00 0.00 N ATOM 542 CA ASN A 39 2.859 9.935 12.216 1.00 0.00 C ATOM 543 C ASN A 39 1.829 10.170 13.316 1.00 0.00 C ATOM 544 O ASN A 39 1.838 11.194 14.001 1.00 0.00 O ATOM 545 CB ASN A 39 4.130 9.326 12.813 1.00 0.00 C ATOM 546 CG ASN A 39 5.325 9.460 11.890 1.00 0.00 C ATOM 547 OD1 ASN A 39 5.780 10.567 11.603 1.00 0.00 O ATOM 548 ND2 ASN A 39 5.839 8.330 11.419 1.00 0.00 N ATOM 0 H ASN A 39 3.207 12.001 12.125 1.00 0.00 H new ATOM 0 HA ASN A 39 2.436 9.240 11.491 1.00 0.00 H new ATOM 0 HB2 ASN A 39 4.352 9.813 13.762 1.00 0.00 H new ATOM 0 HB3 ASN A 39 3.958 8.272 13.029 1.00 0.00 H new ATOM 0 HD21 ASN A 39 6.644 8.358 10.793 1.00 0.00 H new ATOM 0 HD22 ASN A 39 5.429 7.434 11.684 1.00 0.00 H new ATOM 555 N PRO A 40 0.919 9.200 13.492 1.00 0.00 N ATOM 556 CA PRO A 40 -0.134 9.278 14.509 1.00 0.00 C ATOM 557 C PRO A 40 0.417 9.153 15.925 1.00 0.00 C ATOM 558 O PRO A 40 0.039 9.913 16.818 1.00 0.00 O ATOM 559 CB PRO A 40 -1.035 8.086 14.178 1.00 0.00 C ATOM 560 CG PRO A 40 -0.143 7.120 13.477 1.00 0.00 C ATOM 561 CD PRO A 40 0.849 7.953 12.713 1.00 0.00 C ATOM 0 HA PRO A 40 -0.650 10.238 14.489 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.460 7.648 15.081 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.870 8.385 13.545 1.00 0.00 H new ATOM 0 HG2 PRO A 40 0.362 6.467 14.189 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -0.713 6.478 12.805 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.821 7.463 12.650 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.517 8.136 11.691 1.00 0.00 H new ATOM 569 N SER A 41 1.312 8.191 16.125 1.00 0.00 N ATOM 570 CA SER A 41 1.912 7.965 17.434 1.00 0.00 C ATOM 571 C SER A 41 3.198 7.153 17.309 1.00 0.00 C ATOM 572 O SER A 41 3.207 6.069 16.727 1.00 0.00 O ATOM 573 CB SER A 41 0.926 7.241 18.353 1.00 0.00 C ATOM 574 OG SER A 41 -0.003 8.149 18.920 1.00 0.00 O ATOM 0 H SER A 41 1.638 7.555 15.397 1.00 0.00 H new ATOM 0 HA SER A 41 2.155 8.935 17.867 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.393 6.475 17.789 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.471 6.731 19.147 1.00 0.00 H new ATOM 0 HG SER A 41 -0.108 8.923 18.327 1.00 0.00 H new ATOM 580 N GLY A 42 4.283 7.687 17.861 1.00 0.00 N ATOM 581 CA GLY A 42 5.560 7.000 17.801 1.00 0.00 C ATOM 582 C GLY A 42 6.305 7.272 16.509 1.00 0.00 C ATOM 583 O GLY A 42 5.706 7.442 15.447 1.00 0.00 O ATOM 0 H GLY A 42 4.301 8.583 18.349 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.176 7.311 18.644 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.397 5.927 17.904 1.00 0.00 H new ATOM 587 N PRO A 43 7.643 7.317 16.591 1.00 0.00 N ATOM 588 CA PRO A 43 8.499 7.571 15.428 1.00 0.00 C ATOM 589 C PRO A 43 8.500 6.406 14.444 1.00 0.00 C ATOM 590 O PRO A 43 7.939 5.347 14.720 1.00 0.00 O ATOM 591 CB PRO A 43 9.888 7.753 16.044 1.00 0.00 C ATOM 592 CG PRO A 43 9.836 6.996 17.326 1.00 0.00 C ATOM 593 CD PRO A 43 8.423 7.122 17.824 1.00 0.00 C ATOM 0 HA PRO A 43 8.158 8.430 14.850 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.666 7.365 15.387 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.110 8.806 16.215 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.104 5.951 17.173 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.542 7.404 18.049 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.106 6.229 18.363 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.311 7.964 18.507 1.00 0.00 H new ATOM 601 N SER A 44 9.135 6.611 13.294 1.00 0.00 N ATOM 602 CA SER A 44 9.206 5.578 12.266 1.00 0.00 C ATOM 603 C SER A 44 10.653 5.169 12.007 1.00 0.00 C ATOM 604 O SER A 44 11.551 6.010 11.970 1.00 0.00 O ATOM 605 CB SER A 44 8.565 6.074 10.969 1.00 0.00 C ATOM 606 OG SER A 44 9.291 7.163 10.425 1.00 0.00 O ATOM 0 H SER A 44 9.607 7.482 13.051 1.00 0.00 H new ATOM 0 HA SER A 44 8.658 4.706 12.623 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.526 5.261 10.245 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.536 6.379 11.161 1.00 0.00 H new ATOM 0 HG SER A 44 8.862 7.460 9.596 1.00 0.00 H new ATOM 612 N SER A 45 10.871 3.869 11.829 1.00 0.00 N ATOM 613 CA SER A 45 12.209 3.346 11.577 1.00 0.00 C ATOM 614 C SER A 45 12.191 2.340 10.431 1.00 0.00 C ATOM 615 O SER A 45 11.639 1.247 10.558 1.00 0.00 O ATOM 616 CB SER A 45 12.768 2.689 12.840 1.00 0.00 C ATOM 617 OG SER A 45 13.356 3.651 13.699 1.00 0.00 O ATOM 0 H SER A 45 10.139 3.160 11.855 1.00 0.00 H new ATOM 0 HA SER A 45 12.852 4.180 11.295 1.00 0.00 H new ATOM 0 HB2 SER A 45 11.969 2.167 13.366 1.00 0.00 H new ATOM 0 HB3 SER A 45 13.511 1.940 12.566 1.00 0.00 H new ATOM 0 HG SER A 45 13.704 3.205 14.499 1.00 0.00 H new ATOM 623 N GLY A 46 12.801 2.717 9.311 1.00 0.00 N ATOM 624 CA GLY A 46 12.844 1.837 8.158 1.00 0.00 C ATOM 625 C GLY A 46 12.832 2.598 6.847 1.00 0.00 C ATOM 626 O GLY A 46 12.924 3.825 6.866 1.00 0.00 O ATOM 0 H GLY A 46 13.266 3.616 9.182 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.742 1.221 8.209 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.990 1.160 8.189 1.00 0.00 H new TER 630 GLY A 46 HETATM 631 ZN ZN A 201 1.847 0.982 4.961 1.00 0.00 ZN