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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 17:sc= 0.404! USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0995 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -2.17 K(o=-2.2,f=-4.1!) USER MOD Single : A 14 LYS NZ :NH3+ -162:sc= -0.0165 (180deg=-0.206) USER MOD Single : A 16 ASN : amide:sc= -0.0372 X(o=-0.037,f=-0.0034) USER MOD Single : A 20 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0254) 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= -0.149 X(o=-0.15,f=-0.014) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.81 K(o=-0.81,f=-2.1) USER MOD Single : A 29 SER OG : rot -41:sc= 0.219 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.86! K(o=-1.9!,f=-1.3) USER MOD Single : A 39 ASN : amide:sc= -1.17 K(o=-1.2,f=-2.2!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 19:sc= 1 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.626 -23.220 15.063 1.00 0.00 N ATOM 2 CA GLY A 1 4.629 -21.908 14.443 1.00 0.00 C ATOM 3 C GLY A 1 4.175 -21.950 12.997 1.00 0.00 C ATOM 4 O GLY A 1 4.869 -22.492 12.137 1.00 0.00 O ATOM 0 H1 GLY A 1 4.944 -23.138 16.050 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.663 -23.612 15.041 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.269 -23.851 14.543 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.976 -21.242 15.007 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.633 -21.488 14.493 1.00 0.00 H new ATOM 8 N SER A 2 3.006 -21.377 12.728 1.00 0.00 N ATOM 9 CA SER A 2 2.458 -21.356 11.377 1.00 0.00 C ATOM 10 C SER A 2 1.529 -20.161 11.186 1.00 0.00 C ATOM 11 O SER A 2 0.667 -19.891 12.022 1.00 0.00 O ATOM 12 CB SER A 2 1.702 -22.655 11.090 1.00 0.00 C ATOM 13 OG SER A 2 1.225 -22.683 9.756 1.00 0.00 O ATOM 0 H SER A 2 2.420 -20.921 13.428 1.00 0.00 H new ATOM 0 HA SER A 2 3.288 -21.265 10.676 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.359 -23.508 11.263 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.865 -22.753 11.781 1.00 0.00 H new ATOM 0 HG SER A 2 0.747 -23.524 9.597 1.00 0.00 H new ATOM 19 N SER A 3 1.713 -19.448 10.079 1.00 0.00 N ATOM 20 CA SER A 3 0.895 -18.279 9.779 1.00 0.00 C ATOM 21 C SER A 3 0.320 -18.365 8.368 1.00 0.00 C ATOM 22 O SER A 3 1.052 -18.563 7.399 1.00 0.00 O ATOM 23 CB SER A 3 1.721 -17.000 9.928 1.00 0.00 C ATOM 24 OG SER A 3 2.611 -16.838 8.837 1.00 0.00 O ATOM 0 H SER A 3 2.421 -19.659 9.376 1.00 0.00 H new ATOM 0 HA SER A 3 0.068 -18.254 10.489 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.056 -16.139 9.990 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.285 -17.034 10.860 1.00 0.00 H new ATOM 0 HG SER A 3 2.332 -17.419 8.098 1.00 0.00 H new ATOM 30 N GLY A 4 -0.997 -18.216 8.261 1.00 0.00 N ATOM 31 CA GLY A 4 -1.648 -18.280 6.966 1.00 0.00 C ATOM 32 C GLY A 4 -1.464 -19.625 6.291 1.00 0.00 C ATOM 33 O GLY A 4 -0.338 -20.045 6.026 1.00 0.00 O ATOM 0 H GLY A 4 -1.624 -18.052 9.048 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.713 -18.081 7.088 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.248 -17.496 6.323 1.00 0.00 H new ATOM 37 N SER A 5 -2.574 -20.303 6.013 1.00 0.00 N ATOM 38 CA SER A 5 -2.530 -21.610 5.370 1.00 0.00 C ATOM 39 C SER A 5 -2.110 -21.483 3.909 1.00 0.00 C ATOM 40 O SER A 5 -1.180 -22.151 3.458 1.00 0.00 O ATOM 41 CB SER A 5 -3.895 -22.294 5.463 1.00 0.00 C ATOM 42 OG SER A 5 -3.819 -23.644 5.038 1.00 0.00 O ATOM 0 H SER A 5 -3.514 -19.968 6.223 1.00 0.00 H new ATOM 0 HA SER A 5 -1.791 -22.219 5.891 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.257 -22.253 6.490 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.617 -21.756 4.849 1.00 0.00 H new ATOM 0 HG SER A 5 -4.704 -24.059 5.109 1.00 0.00 H new ATOM 48 N SER A 6 -2.804 -20.620 3.174 1.00 0.00 N ATOM 49 CA SER A 6 -2.508 -20.406 1.762 1.00 0.00 C ATOM 50 C SER A 6 -2.199 -18.938 1.488 1.00 0.00 C ATOM 51 O SER A 6 -2.324 -18.090 2.370 1.00 0.00 O ATOM 52 CB SER A 6 -3.685 -20.862 0.897 1.00 0.00 C ATOM 53 OG SER A 6 -3.330 -20.889 -0.474 1.00 0.00 O ATOM 0 H SER A 6 -3.575 -20.057 3.533 1.00 0.00 H new ATOM 0 HA SER A 6 -1.629 -20.998 1.507 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.009 -21.854 1.212 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.530 -20.190 1.044 1.00 0.00 H new ATOM 0 HG SER A 6 -4.098 -21.185 -1.005 1.00 0.00 H new ATOM 59 N GLY A 7 -1.795 -18.644 0.255 1.00 0.00 N ATOM 60 CA GLY A 7 -1.474 -17.278 -0.115 1.00 0.00 C ATOM 61 C GLY A 7 -2.498 -16.678 -1.058 1.00 0.00 C ATOM 62 O GLY A 7 -2.174 -16.317 -2.190 1.00 0.00 O ATOM 0 H GLY A 7 -1.684 -19.328 -0.494 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.411 -16.666 0.785 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.492 -17.254 -0.587 1.00 0.00 H new ATOM 66 N THR A 8 -3.738 -16.571 -0.592 1.00 0.00 N ATOM 67 CA THR A 8 -4.813 -16.013 -1.403 1.00 0.00 C ATOM 68 C THR A 8 -5.118 -14.575 -0.998 1.00 0.00 C ATOM 69 O THR A 8 -4.798 -14.151 0.113 1.00 0.00 O ATOM 70 CB THR A 8 -6.100 -16.851 -1.283 1.00 0.00 C ATOM 71 OG1 THR A 8 -6.504 -16.936 0.088 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.889 -18.249 -1.843 1.00 0.00 C ATOM 0 H THR A 8 -4.023 -16.863 0.343 1.00 0.00 H new ATOM 0 HA THR A 8 -4.470 -16.032 -2.438 1.00 0.00 H new ATOM 0 HB THR A 8 -6.882 -16.360 -1.861 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.324 -17.469 0.155 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.811 -18.822 -1.747 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.611 -18.182 -2.895 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.093 -18.747 -1.289 1.00 0.00 H new ATOM 80 N LYS A 9 -5.738 -13.828 -1.905 1.00 0.00 N ATOM 81 CA LYS A 9 -6.088 -12.437 -1.642 1.00 0.00 C ATOM 82 C LYS A 9 -6.958 -12.322 -0.394 1.00 0.00 C ATOM 83 O LYS A 9 -7.727 -13.228 -0.077 1.00 0.00 O ATOM 84 CB LYS A 9 -6.822 -11.839 -2.844 1.00 0.00 C ATOM 85 CG LYS A 9 -5.892 -11.289 -3.912 1.00 0.00 C ATOM 86 CD LYS A 9 -5.502 -12.360 -4.917 1.00 0.00 C ATOM 87 CE LYS A 9 -6.620 -12.621 -5.915 1.00 0.00 C ATOM 88 NZ LYS A 9 -6.503 -13.968 -6.539 1.00 0.00 N ATOM 0 H LYS A 9 -6.009 -14.163 -2.830 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.165 -11.882 -1.474 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.459 -12.604 -3.288 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.478 -11.040 -2.498 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.379 -10.463 -4.430 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.995 -10.886 -3.442 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.602 -12.051 -5.449 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.260 -13.283 -4.391 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.583 -12.536 -5.412 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.598 -11.857 -6.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.283 -14.107 -7.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.595 -14.040 -7.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.549 -14.698 -5.800 1.00 0.00 H new ATOM 102 N GLU A 10 -6.829 -11.201 0.309 1.00 0.00 N ATOM 103 CA GLU A 10 -7.604 -10.968 1.522 1.00 0.00 C ATOM 104 C GLU A 10 -8.475 -9.723 1.381 1.00 0.00 C ATOM 105 O GLU A 10 -9.700 -9.814 1.297 1.00 0.00 O ATOM 106 CB GLU A 10 -6.674 -10.819 2.728 1.00 0.00 C ATOM 107 CG GLU A 10 -7.343 -11.134 4.056 1.00 0.00 C ATOM 108 CD GLU A 10 -6.595 -10.550 5.238 1.00 0.00 C ATOM 109 OE1 GLU A 10 -5.349 -10.496 5.183 1.00 0.00 O ATOM 110 OE2 GLU A 10 -7.256 -10.147 6.219 1.00 0.00 O ATOM 0 H GLU A 10 -6.196 -10.441 0.060 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.254 -11.829 1.678 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.816 -11.478 2.598 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.291 -9.799 2.757 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.361 -10.745 4.047 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.416 -12.215 4.175 1.00 0.00 H new ATOM 117 N HIS A 11 -7.833 -8.559 1.356 1.00 0.00 N ATOM 118 CA HIS A 11 -8.548 -7.294 1.225 1.00 0.00 C ATOM 119 C HIS A 11 -8.212 -6.615 -0.099 1.00 0.00 C ATOM 120 O HIS A 11 -7.095 -6.711 -0.608 1.00 0.00 O ATOM 121 CB HIS A 11 -8.203 -6.366 2.390 1.00 0.00 C ATOM 122 CG HIS A 11 -8.607 -6.907 3.727 1.00 0.00 C ATOM 123 ND1 HIS A 11 -8.488 -6.187 4.897 1.00 0.00 N ATOM 124 CD2 HIS A 11 -9.133 -8.105 4.075 1.00 0.00 C ATOM 125 CE1 HIS A 11 -8.922 -6.920 5.908 1.00 0.00 C ATOM 126 NE2 HIS A 11 -9.320 -8.087 5.435 1.00 0.00 N ATOM 0 H HIS A 11 -6.820 -8.466 1.425 1.00 0.00 H new ATOM 0 HA HIS A 11 -9.617 -7.505 1.243 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.129 -6.182 2.391 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -8.691 -5.404 2.234 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -9.363 -8.922 3.407 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -8.947 -6.616 6.944 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -9.704 -8.851 5.990 1.00 0.00 H new ATOM 134 N PRO A 12 -9.200 -5.911 -0.672 1.00 0.00 N ATOM 135 CA PRO A 12 -9.033 -5.203 -1.944 1.00 0.00 C ATOM 136 C PRO A 12 -8.113 -3.993 -1.817 1.00 0.00 C ATOM 137 O PRO A 12 -7.733 -3.382 -2.816 1.00 0.00 O ATOM 138 CB PRO A 12 -10.456 -4.758 -2.292 1.00 0.00 C ATOM 139 CG PRO A 12 -11.158 -4.677 -0.981 1.00 0.00 C ATOM 140 CD PRO A 12 -10.556 -5.754 -0.121 1.00 0.00 C ATOM 0 HA PRO A 12 -8.571 -5.833 -2.704 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.456 -3.794 -2.801 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.942 -5.471 -2.958 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.025 -3.695 -0.527 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.230 -4.829 -1.103 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.532 -5.463 0.929 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.125 -6.682 -0.182 1.00 0.00 H new ATOM 148 N PHE A 13 -7.758 -3.652 -0.582 1.00 0.00 N ATOM 149 CA PHE A 13 -6.883 -2.515 -0.325 1.00 0.00 C ATOM 150 C PHE A 13 -5.599 -2.962 0.367 1.00 0.00 C ATOM 151 O PHE A 13 -5.619 -3.396 1.520 1.00 0.00 O ATOM 152 CB PHE A 13 -7.603 -1.474 0.535 1.00 0.00 C ATOM 153 CG PHE A 13 -8.914 -1.022 -0.044 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.947 -0.142 -1.114 1.00 0.00 C ATOM 155 CD2 PHE A 13 -10.112 -1.477 0.482 1.00 0.00 C ATOM 156 CE1 PHE A 13 -10.151 0.276 -1.647 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.319 -1.063 -0.047 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.339 -0.186 -1.114 1.00 0.00 C ATOM 0 H PHE A 13 -8.063 -4.147 0.256 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.621 -2.066 -1.283 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.777 -1.891 1.527 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.954 -0.608 0.663 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.021 0.221 -1.536 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.102 -2.164 1.316 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.164 0.964 -2.480 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.246 -1.425 0.373 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.281 0.138 -1.531 1.00 0.00 H new ATOM 168 N LYS A 14 -4.482 -2.854 -0.344 1.00 0.00 N ATOM 169 CA LYS A 14 -3.187 -3.246 0.200 1.00 0.00 C ATOM 170 C LYS A 14 -2.185 -2.100 0.101 1.00 0.00 C ATOM 171 O LYS A 14 -2.058 -1.462 -0.945 1.00 0.00 O ATOM 172 CB LYS A 14 -2.649 -4.472 -0.541 1.00 0.00 C ATOM 173 CG LYS A 14 -1.133 -4.523 -0.613 1.00 0.00 C ATOM 174 CD LYS A 14 -0.624 -5.954 -0.646 1.00 0.00 C ATOM 175 CE LYS A 14 0.830 -6.019 -1.090 1.00 0.00 C ATOM 176 NZ LYS A 14 0.984 -5.691 -2.534 1.00 0.00 N ATOM 0 H LYS A 14 -4.447 -2.498 -1.299 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.324 -3.496 1.252 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.011 -5.373 -0.046 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.053 -4.480 -1.553 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.792 -3.994 -1.503 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.709 -4.005 0.247 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.723 -6.399 0.344 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.239 -6.545 -1.325 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.423 -5.325 -0.495 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.223 -7.018 -0.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.907 -6.033 -2.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.225 -6.150 -3.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.928 -4.661 -2.664 1.00 0.00 H new ATOM 190 N CYS A 15 -1.475 -1.844 1.195 1.00 0.00 N ATOM 191 CA CYS A 15 -0.484 -0.775 1.231 1.00 0.00 C ATOM 192 C CYS A 15 0.826 -1.227 0.594 1.00 0.00 C ATOM 193 O CYS A 15 1.535 -2.072 1.139 1.00 0.00 O ATOM 194 CB CYS A 15 -0.236 -0.331 2.674 1.00 0.00 C ATOM 195 SG CYS A 15 0.805 1.157 2.825 1.00 0.00 S ATOM 0 H CYS A 15 -1.568 -2.362 2.068 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.873 0.068 0.660 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.196 -0.140 3.154 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.236 -1.149 3.219 1.00 0.00 H new ATOM 200 N ASN A 16 1.142 -0.657 -0.565 1.00 0.00 N ATOM 201 CA ASN A 16 2.367 -1.001 -1.277 1.00 0.00 C ATOM 202 C ASN A 16 3.592 -0.468 -0.541 1.00 0.00 C ATOM 203 O ASN A 16 4.707 -0.948 -0.744 1.00 0.00 O ATOM 204 CB ASN A 16 2.329 -0.440 -2.700 1.00 0.00 C ATOM 205 CG ASN A 16 3.513 -0.892 -3.532 1.00 0.00 C ATOM 206 OD1 ASN A 16 4.273 -0.071 -4.048 1.00 0.00 O ATOM 207 ND2 ASN A 16 3.676 -2.203 -3.666 1.00 0.00 N ATOM 0 H ASN A 16 0.567 0.045 -1.030 1.00 0.00 H new ATOM 0 HA ASN A 16 2.438 -2.088 -1.324 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.406 -0.754 -3.187 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.313 0.649 -2.658 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.456 -2.567 -4.214 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.022 -2.846 -3.221 1.00 0.00 H new ATOM 214 N GLU A 17 3.376 0.526 0.314 1.00 0.00 N ATOM 215 CA GLU A 17 4.463 1.124 1.080 1.00 0.00 C ATOM 216 C GLU A 17 5.099 0.099 2.015 1.00 0.00 C ATOM 217 O GLU A 17 6.322 -0.019 2.086 1.00 0.00 O ATOM 218 CB GLU A 17 3.951 2.318 1.888 1.00 0.00 C ATOM 219 CG GLU A 17 3.044 3.245 1.096 1.00 0.00 C ATOM 220 CD GLU A 17 2.999 4.648 1.670 1.00 0.00 C ATOM 221 OE1 GLU A 17 4.016 5.365 1.563 1.00 0.00 O ATOM 222 OE2 GLU A 17 1.948 5.029 2.225 1.00 0.00 O ATOM 0 H GLU A 17 2.459 0.934 0.494 1.00 0.00 H new ATOM 0 HA GLU A 17 5.221 1.468 0.377 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.409 1.951 2.760 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.803 2.887 2.259 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.389 3.290 0.063 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.036 2.832 1.077 1.00 0.00 H new ATOM 229 N CYS A 18 4.258 -0.641 2.730 1.00 0.00 N ATOM 230 CA CYS A 18 4.735 -1.656 3.662 1.00 0.00 C ATOM 231 C CYS A 18 4.188 -3.032 3.293 1.00 0.00 C ATOM 232 O CYS A 18 4.897 -4.035 3.372 1.00 0.00 O ATOM 233 CB CYS A 18 4.325 -1.299 5.092 1.00 0.00 C ATOM 234 SG CYS A 18 2.524 -1.180 5.341 1.00 0.00 S ATOM 0 H CYS A 18 3.243 -0.557 2.682 1.00 0.00 H new ATOM 0 HA CYS A 18 5.823 -1.688 3.601 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.726 -2.050 5.772 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.782 -0.347 5.363 1.00 0.00 H new ATOM 239 N GLY A 19 2.922 -3.072 2.889 1.00 0.00 N ATOM 240 CA GLY A 19 2.302 -4.329 2.514 1.00 0.00 C ATOM 241 C GLY A 19 1.091 -4.655 3.366 1.00 0.00 C ATOM 242 O GLY A 19 0.606 -5.786 3.362 1.00 0.00 O ATOM 0 H GLY A 19 2.315 -2.256 2.815 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.004 -4.285 1.466 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.033 -5.132 2.604 1.00 0.00 H new ATOM 246 N LYS A 20 0.602 -3.662 4.101 1.00 0.00 N ATOM 247 CA LYS A 20 -0.559 -3.847 4.963 1.00 0.00 C ATOM 248 C LYS A 20 -1.824 -4.056 4.135 1.00 0.00 C ATOM 249 O LYS A 20 -1.805 -3.928 2.910 1.00 0.00 O ATOM 250 CB LYS A 20 -0.734 -2.638 5.885 1.00 0.00 C ATOM 251 CG LYS A 20 0.003 -2.770 7.206 1.00 0.00 C ATOM 252 CD LYS A 20 -0.687 -1.986 8.310 1.00 0.00 C ATOM 253 CE LYS A 20 -0.067 -2.272 9.669 1.00 0.00 C ATOM 254 NZ LYS A 20 1.345 -1.806 9.743 1.00 0.00 N ATOM 0 H LYS A 20 0.992 -2.720 4.117 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.392 -4.737 5.569 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.382 -1.744 5.370 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.796 -2.494 6.084 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.062 -3.821 7.487 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.026 -2.413 7.090 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.621 -0.919 8.096 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.746 -2.241 8.331 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.653 -1.781 10.446 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.107 -3.343 9.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.716 -1.973 10.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.920 -2.330 9.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.387 -0.789 9.528 1.00 0.00 H new ATOM 268 N THR A 21 -2.922 -4.377 4.811 1.00 0.00 N ATOM 269 CA THR A 21 -4.195 -4.602 4.139 1.00 0.00 C ATOM 270 C THR A 21 -5.359 -4.082 4.975 1.00 0.00 C ATOM 271 O THR A 21 -5.373 -4.230 6.197 1.00 0.00 O ATOM 272 CB THR A 21 -4.418 -6.098 3.844 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.478 -6.834 5.071 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.302 -6.649 2.970 1.00 0.00 C ATOM 0 H THR A 21 -2.955 -4.487 5.825 1.00 0.00 H new ATOM 0 HA THR A 21 -4.155 -4.055 3.197 1.00 0.00 H new ATOM 0 HB THR A 21 -5.362 -6.205 3.310 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.622 -7.784 4.876 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.481 -7.706 2.775 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.277 -6.105 2.026 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.347 -6.531 3.482 1.00 0.00 H new ATOM 282 N PHE A 22 -6.334 -3.472 4.309 1.00 0.00 N ATOM 283 CA PHE A 22 -7.503 -2.929 4.991 1.00 0.00 C ATOM 284 C PHE A 22 -8.779 -3.236 4.212 1.00 0.00 C ATOM 285 O PHE A 22 -8.791 -3.200 2.982 1.00 0.00 O ATOM 286 CB PHE A 22 -7.355 -1.418 5.176 1.00 0.00 C ATOM 287 CG PHE A 22 -6.012 -1.007 5.707 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.890 -1.044 4.895 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.870 -0.583 7.019 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.652 -0.667 5.382 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.635 -0.205 7.511 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.525 -0.246 6.691 1.00 0.00 C ATOM 0 H PHE A 22 -6.338 -3.341 3.297 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.574 -3.402 5.970 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.525 -0.925 4.219 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.129 -1.066 5.858 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.983 -1.371 3.870 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.735 -0.548 7.665 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.785 -0.702 4.739 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.538 0.122 8.536 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.559 0.051 7.073 1.00 0.00 H new ATOM 302 N SER A 23 -9.850 -3.538 4.939 1.00 0.00 N ATOM 303 CA SER A 23 -11.130 -3.855 4.317 1.00 0.00 C ATOM 304 C SER A 23 -11.632 -2.684 3.477 1.00 0.00 C ATOM 305 O SER A 23 -12.012 -2.853 2.319 1.00 0.00 O ATOM 306 CB SER A 23 -12.166 -4.211 5.385 1.00 0.00 C ATOM 307 OG SER A 23 -13.373 -4.662 4.795 1.00 0.00 O ATOM 0 H SER A 23 -9.857 -3.570 5.958 1.00 0.00 H new ATOM 0 HA SER A 23 -10.984 -4.713 3.661 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.766 -4.985 6.040 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.366 -3.339 6.007 1.00 0.00 H new ATOM 0 HG SER A 23 -14.018 -4.884 5.499 1.00 0.00 H new ATOM 313 N HIS A 24 -11.629 -1.494 4.071 1.00 0.00 N ATOM 314 CA HIS A 24 -12.083 -0.293 3.379 1.00 0.00 C ATOM 315 C HIS A 24 -10.899 0.576 2.967 1.00 0.00 C ATOM 316 O HIS A 24 -9.807 0.460 3.523 1.00 0.00 O ATOM 317 CB HIS A 24 -13.032 0.507 4.271 1.00 0.00 C ATOM 318 CG HIS A 24 -14.461 0.069 4.169 1.00 0.00 C ATOM 319 ND1 HIS A 24 -15.301 -0.016 5.259 1.00 0.00 N ATOM 320 CD2 HIS A 24 -15.198 -0.308 3.098 1.00 0.00 C ATOM 321 CE1 HIS A 24 -16.492 -0.428 4.863 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.456 -0.611 3.556 1.00 0.00 N ATOM 0 H HIS A 24 -11.317 -1.336 5.029 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.616 -0.601 2.479 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.706 0.417 5.307 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.964 1.562 4.006 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -14.859 -0.361 2.074 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -17.349 -0.588 5.500 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.236 -0.926 2.980 1.00 0.00 H new ATOM 330 N SER A 25 -11.123 1.447 1.988 1.00 0.00 N ATOM 331 CA SER A 25 -10.073 2.333 1.498 1.00 0.00 C ATOM 332 C SER A 25 -9.698 3.368 2.555 1.00 0.00 C ATOM 333 O SER A 25 -8.529 3.512 2.911 1.00 0.00 O ATOM 334 CB SER A 25 -10.527 3.037 0.218 1.00 0.00 C ATOM 335 OG SER A 25 -9.535 3.934 -0.250 1.00 0.00 O ATOM 0 H SER A 25 -12.022 1.558 1.519 1.00 0.00 H new ATOM 0 HA SER A 25 -9.194 1.727 1.279 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.743 2.296 -0.551 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.453 3.580 0.407 1.00 0.00 H new ATOM 0 HG SER A 25 -9.849 4.370 -1.070 1.00 0.00 H new ATOM 341 N ALA A 26 -10.700 4.085 3.053 1.00 0.00 N ATOM 342 CA ALA A 26 -10.477 5.105 4.070 1.00 0.00 C ATOM 343 C ALA A 26 -9.360 4.695 5.023 1.00 0.00 C ATOM 344 O ALA A 26 -8.514 5.511 5.393 1.00 0.00 O ATOM 345 CB ALA A 26 -11.761 5.370 4.842 1.00 0.00 C ATOM 0 H ALA A 26 -11.674 3.978 2.769 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.172 6.023 3.568 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.580 6.134 5.598 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.534 5.715 4.155 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.091 4.451 5.326 1.00 0.00 H new ATOM 351 N HIS A 27 -9.362 3.426 5.419 1.00 0.00 N ATOM 352 CA HIS A 27 -8.347 2.907 6.330 1.00 0.00 C ATOM 353 C HIS A 27 -6.962 2.975 5.695 1.00 0.00 C ATOM 354 O HIS A 27 -6.007 3.448 6.314 1.00 0.00 O ATOM 355 CB HIS A 27 -8.672 1.465 6.721 1.00 0.00 C ATOM 356 CG HIS A 27 -9.986 1.316 7.424 1.00 0.00 C ATOM 357 ND1 HIS A 27 -10.936 0.388 7.055 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.504 1.984 8.482 1.00 0.00 C ATOM 359 CE1 HIS A 27 -11.983 0.492 7.854 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.746 1.453 8.729 1.00 0.00 N ATOM 0 H HIS A 27 -10.055 2.738 5.124 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.347 3.527 7.226 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.677 0.846 5.824 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.879 1.085 7.365 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.029 2.785 9.029 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.880 -0.107 7.801 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.382 1.752 9.468 1.00 0.00 H new ATOM 368 N LEU A 28 -6.859 2.500 4.459 1.00 0.00 N ATOM 369 CA LEU A 28 -5.589 2.506 3.740 1.00 0.00 C ATOM 370 C LEU A 28 -5.071 3.930 3.562 1.00 0.00 C ATOM 371 O LEU A 28 -3.982 4.268 4.026 1.00 0.00 O ATOM 372 CB LEU A 28 -5.750 1.835 2.375 1.00 0.00 C ATOM 373 CG LEU A 28 -4.604 2.046 1.385 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.310 1.466 1.935 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.941 1.421 0.039 1.00 0.00 C ATOM 0 H LEU A 28 -7.639 2.106 3.933 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.863 1.946 4.330 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.876 0.764 2.532 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.670 2.201 1.919 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.466 3.118 1.241 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.506 1.625 1.217 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.061 1.959 2.875 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.435 0.397 2.108 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.114 1.581 -0.653 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.107 0.351 0.166 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.844 1.883 -0.361 1.00 0.00 H new ATOM 387 N SER A 29 -5.860 4.761 2.889 1.00 0.00 N ATOM 388 CA SER A 29 -5.480 6.149 2.648 1.00 0.00 C ATOM 389 C SER A 29 -5.002 6.812 3.936 1.00 0.00 C ATOM 390 O SER A 29 -4.042 7.583 3.932 1.00 0.00 O ATOM 391 CB SER A 29 -6.661 6.929 2.067 1.00 0.00 C ATOM 392 OG SER A 29 -7.649 7.169 3.054 1.00 0.00 O ATOM 0 H SER A 29 -6.766 4.498 2.501 1.00 0.00 H new ATOM 0 HA SER A 29 -4.660 6.157 1.930 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.310 7.878 1.661 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.098 6.370 1.239 1.00 0.00 H new ATOM 0 HG SER A 29 -7.766 6.365 3.602 1.00 0.00 H new ATOM 398 N LYS A 30 -5.678 6.507 5.038 1.00 0.00 N ATOM 399 CA LYS A 30 -5.324 7.072 6.335 1.00 0.00 C ATOM 400 C LYS A 30 -4.004 6.495 6.836 1.00 0.00 C ATOM 401 O LYS A 30 -3.151 7.222 7.347 1.00 0.00 O ATOM 402 CB LYS A 30 -6.432 6.797 7.354 1.00 0.00 C ATOM 403 CG LYS A 30 -6.509 7.832 8.463 1.00 0.00 C ATOM 404 CD LYS A 30 -7.635 7.526 9.435 1.00 0.00 C ATOM 405 CE LYS A 30 -7.885 8.688 10.384 1.00 0.00 C ATOM 406 NZ LYS A 30 -9.176 8.543 11.112 1.00 0.00 N ATOM 0 H LYS A 30 -6.475 5.871 5.059 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.209 8.149 6.215 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.390 6.760 6.835 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.271 5.814 7.796 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.561 7.861 9.001 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.660 8.820 8.029 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.547 7.306 8.879 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.389 6.633 10.009 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.068 8.752 11.103 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.888 9.622 9.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.309 9.355 11.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.958 8.508 10.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.164 7.665 11.669 1.00 0.00 H new ATOM 420 N HIS A 31 -3.840 5.185 6.686 1.00 0.00 N ATOM 421 CA HIS A 31 -2.622 4.511 7.122 1.00 0.00 C ATOM 422 C HIS A 31 -1.442 4.893 6.234 1.00 0.00 C ATOM 423 O HIS A 31 -0.286 4.669 6.592 1.00 0.00 O ATOM 424 CB HIS A 31 -2.818 2.995 7.106 1.00 0.00 C ATOM 425 CG HIS A 31 -1.545 2.228 6.923 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.745 1.837 7.976 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.936 1.778 5.801 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.303 1.181 7.509 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.211 1.131 6.192 1.00 0.00 N ATOM 0 H HIS A 31 -4.535 4.568 6.266 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.405 4.830 8.141 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.286 2.688 8.041 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.508 2.735 6.303 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.933 2.025 8.961 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.287 1.904 4.787 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.099 0.758 8.103 1.00 0.00 H new ATOM 437 N GLN A 32 -1.743 5.469 5.074 1.00 0.00 N ATOM 438 CA GLN A 32 -0.707 5.880 4.134 1.00 0.00 C ATOM 439 C GLN A 32 -0.054 7.184 4.579 1.00 0.00 C ATOM 440 O GLN A 32 1.151 7.377 4.412 1.00 0.00 O ATOM 441 CB GLN A 32 -1.296 6.043 2.732 1.00 0.00 C ATOM 442 CG GLN A 32 -1.563 4.723 2.027 1.00 0.00 C ATOM 443 CD GLN A 32 -1.684 4.878 0.524 1.00 0.00 C ATOM 444 OE1 GLN A 32 -1.643 5.990 -0.002 1.00 0.00 O ATOM 445 NE2 GLN A 32 -1.832 3.759 -0.177 1.00 0.00 N ATOM 0 H GLN A 32 -2.695 5.661 4.763 1.00 0.00 H new ATOM 0 HA GLN A 32 0.056 5.102 4.111 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.228 6.603 2.802 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.612 6.637 2.126 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.756 4.025 2.253 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.482 4.286 2.418 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.861 2.858 0.300 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.917 3.801 -1.193 1.00 0.00 H new ATOM 454 N LEU A 33 -0.857 8.078 5.147 1.00 0.00 N ATOM 455 CA LEU A 33 -0.358 9.366 5.616 1.00 0.00 C ATOM 456 C LEU A 33 0.807 9.178 6.583 1.00 0.00 C ATOM 457 O LEU A 33 1.618 10.085 6.776 1.00 0.00 O ATOM 458 CB LEU A 33 -1.480 10.152 6.297 1.00 0.00 C ATOM 459 CG LEU A 33 -2.712 10.443 5.440 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.917 10.736 6.319 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.442 11.606 4.496 1.00 0.00 C ATOM 0 H LEU A 33 -1.856 7.934 5.294 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.002 9.928 4.752 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.799 9.599 7.180 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.072 11.101 6.645 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.932 9.559 4.842 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.784 10.941 5.691 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.123 9.874 6.953 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.709 11.604 6.944 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.330 11.799 3.894 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -2.196 12.496 5.076 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.607 11.357 3.842 1.00 0.00 H new ATOM 473 N ILE A 34 0.885 7.997 7.186 1.00 0.00 N ATOM 474 CA ILE A 34 1.952 7.690 8.130 1.00 0.00 C ATOM 475 C ILE A 34 3.283 7.498 7.411 1.00 0.00 C ATOM 476 O ILE A 34 4.346 7.784 7.963 1.00 0.00 O ATOM 477 CB ILE A 34 1.635 6.424 8.947 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.090 5.175 8.189 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.147 6.350 9.253 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.553 3.886 8.771 1.00 0.00 C ATOM 0 H ILE A 34 0.222 7.237 7.038 1.00 0.00 H new ATOM 0 HA ILE A 34 2.027 8.540 8.808 1.00 0.00 H new ATOM 0 HB ILE A 34 2.179 6.473 9.891 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.772 5.255 7.149 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.179 5.137 8.187 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.061 5.450 9.831 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.150 7.227 9.828 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.415 6.320 8.320 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.916 3.043 8.184 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.892 3.783 9.802 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.463 3.902 8.748 1.00 0.00 H new ATOM 492 N HIS A 35 3.217 7.013 6.175 1.00 0.00 N ATOM 493 CA HIS A 35 4.417 6.785 5.378 1.00 0.00 C ATOM 494 C HIS A 35 4.957 8.098 4.820 1.00 0.00 C ATOM 495 O HIS A 35 6.168 8.292 4.726 1.00 0.00 O ATOM 496 CB HIS A 35 4.119 5.815 4.234 1.00 0.00 C ATOM 497 CG HIS A 35 3.993 4.389 4.675 1.00 0.00 C ATOM 498 ND1 HIS A 35 5.048 3.665 5.189 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.928 3.554 4.678 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.637 2.445 5.487 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.354 2.352 5.187 1.00 0.00 N ATOM 0 H HIS A 35 2.345 6.770 5.704 1.00 0.00 H new ATOM 0 HA HIS A 35 5.176 6.347 6.027 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.194 6.118 3.743 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.913 5.888 3.491 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.997 4.016 5.319 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.929 3.789 4.342 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.247 1.658 5.905 1.00 0.00 H new ATOM 509 N ALA A 36 4.049 8.996 4.451 1.00 0.00 N ATOM 510 CA ALA A 36 4.434 10.291 3.903 1.00 0.00 C ATOM 511 C ALA A 36 5.378 11.028 4.848 1.00 0.00 C ATOM 512 O ALA A 36 5.775 10.496 5.884 1.00 0.00 O ATOM 513 CB ALA A 36 3.199 11.134 3.624 1.00 0.00 C ATOM 0 H ALA A 36 3.042 8.850 4.522 1.00 0.00 H new ATOM 0 HA ALA A 36 4.962 10.119 2.965 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.501 12.098 3.215 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.562 10.619 2.905 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.648 11.290 4.551 1.00 0.00 H new ATOM 519 N GLY A 37 5.734 12.255 4.482 1.00 0.00 N ATOM 520 CA GLY A 37 6.629 13.045 5.308 1.00 0.00 C ATOM 521 C GLY A 37 6.384 12.840 6.789 1.00 0.00 C ATOM 522 O GLY A 37 7.307 12.526 7.540 1.00 0.00 O ATOM 0 H GLY A 37 5.419 12.716 3.629 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.661 12.783 5.074 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.506 14.100 5.065 1.00 0.00 H new ATOM 526 N GLU A 38 5.136 13.019 7.211 1.00 0.00 N ATOM 527 CA GLU A 38 4.773 12.854 8.614 1.00 0.00 C ATOM 528 C GLU A 38 5.158 11.465 9.115 1.00 0.00 C ATOM 529 O GLU A 38 4.324 10.563 9.177 1.00 0.00 O ATOM 530 CB GLU A 38 3.272 13.080 8.805 1.00 0.00 C ATOM 531 CG GLU A 38 2.839 14.518 8.579 1.00 0.00 C ATOM 532 CD GLU A 38 3.344 15.456 9.659 1.00 0.00 C ATOM 533 OE1 GLU A 38 2.783 15.434 10.774 1.00 0.00 O ATOM 534 OE2 GLU A 38 4.300 16.213 9.387 1.00 0.00 O ATOM 0 H GLU A 38 4.360 13.278 6.602 1.00 0.00 H new ATOM 0 HA GLU A 38 5.321 13.596 9.195 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.726 12.433 8.119 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.994 12.780 9.815 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.205 14.856 7.609 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.751 14.564 8.543 1.00 0.00 H new ATOM 541 N ASN A 39 6.428 11.302 9.472 1.00 0.00 N ATOM 542 CA ASN A 39 6.925 10.023 9.967 1.00 0.00 C ATOM 543 C ASN A 39 8.051 10.230 10.974 1.00 0.00 C ATOM 544 O ASN A 39 8.841 11.170 10.876 1.00 0.00 O ATOM 545 CB ASN A 39 7.417 9.159 8.804 1.00 0.00 C ATOM 546 CG ASN A 39 8.760 9.619 8.271 1.00 0.00 C ATOM 547 OD1 ASN A 39 9.775 9.544 8.963 1.00 0.00 O ATOM 548 ND2 ASN A 39 8.771 10.100 7.033 1.00 0.00 N ATOM 0 H ASN A 39 7.131 12.039 9.428 1.00 0.00 H new ATOM 0 HA ASN A 39 6.103 9.511 10.468 1.00 0.00 H new ATOM 0 HB2 ASN A 39 7.495 8.123 9.132 1.00 0.00 H new ATOM 0 HB3 ASN A 39 6.682 9.184 8.000 1.00 0.00 H new ATOM 0 HD21 ASN A 39 9.645 10.426 6.620 1.00 0.00 H new ATOM 0 HD22 ASN A 39 7.905 10.144 6.495 1.00 0.00 H new ATOM 555 N PRO A 40 8.130 9.332 11.967 1.00 0.00 N ATOM 556 CA PRO A 40 9.157 9.394 13.012 1.00 0.00 C ATOM 557 C PRO A 40 10.548 9.070 12.477 1.00 0.00 C ATOM 558 O PRO A 40 10.710 8.737 11.303 1.00 0.00 O ATOM 559 CB PRO A 40 8.708 8.328 14.014 1.00 0.00 C ATOM 560 CG PRO A 40 7.901 7.368 13.211 1.00 0.00 C ATOM 561 CD PRO A 40 7.223 8.186 12.147 1.00 0.00 C ATOM 0 HA PRO A 40 9.243 10.392 13.441 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.563 7.836 14.477 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.117 8.765 14.819 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.535 6.600 12.768 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.169 6.856 13.835 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.101 7.621 11.223 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.229 8.506 12.459 1.00 0.00 H new ATOM 569 N SER A 41 11.549 9.171 13.345 1.00 0.00 N ATOM 570 CA SER A 41 12.927 8.891 12.959 1.00 0.00 C ATOM 571 C SER A 41 13.324 7.471 13.350 1.00 0.00 C ATOM 572 O SER A 41 12.715 6.865 14.231 1.00 0.00 O ATOM 573 CB SER A 41 13.876 9.897 13.614 1.00 0.00 C ATOM 574 OG SER A 41 14.060 9.604 14.988 1.00 0.00 O ATOM 0 H SER A 41 11.432 9.445 14.321 1.00 0.00 H new ATOM 0 HA SER A 41 13.001 8.984 11.875 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.839 9.880 13.103 1.00 0.00 H new ATOM 0 HB3 SER A 41 13.475 10.905 13.504 1.00 0.00 H new ATOM 0 HG SER A 41 14.672 10.260 15.383 1.00 0.00 H new ATOM 580 N GLY A 42 14.350 6.946 12.687 1.00 0.00 N ATOM 581 CA GLY A 42 14.811 5.601 12.978 1.00 0.00 C ATOM 582 C GLY A 42 16.015 5.208 12.146 1.00 0.00 C ATOM 583 O GLY A 42 16.745 6.056 11.632 1.00 0.00 O ATOM 0 H GLY A 42 14.870 7.428 11.954 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.065 5.528 14.036 1.00 0.00 H new ATOM 0 HA3 GLY A 42 14.001 4.895 12.795 1.00 0.00 H new ATOM 587 N PRO A 43 16.238 3.893 12.005 1.00 0.00 N ATOM 588 CA PRO A 43 17.363 3.359 11.230 1.00 0.00 C ATOM 589 C PRO A 43 17.197 3.592 9.732 1.00 0.00 C ATOM 590 O PRO A 43 16.085 3.546 9.207 1.00 0.00 O ATOM 591 CB PRO A 43 17.332 1.862 11.546 1.00 0.00 C ATOM 592 CG PRO A 43 15.916 1.581 11.914 1.00 0.00 C ATOM 593 CD PRO A 43 15.409 2.826 12.590 1.00 0.00 C ATOM 0 HA PRO A 43 18.304 3.844 11.490 1.00 0.00 H new ATOM 0 HB2 PRO A 43 17.642 1.269 10.685 1.00 0.00 H new ATOM 0 HB3 PRO A 43 18.010 1.616 12.364 1.00 0.00 H new ATOM 0 HG2 PRO A 43 15.322 1.347 11.030 1.00 0.00 H new ATOM 0 HG3 PRO A 43 15.849 0.721 12.580 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.349 2.987 12.393 1.00 0.00 H new ATOM 0 HD3 PRO A 43 15.528 2.772 13.672 1.00 0.00 H new ATOM 601 N SER A 44 18.310 3.840 9.050 1.00 0.00 N ATOM 602 CA SER A 44 18.287 4.083 7.612 1.00 0.00 C ATOM 603 C SER A 44 19.664 3.846 6.999 1.00 0.00 C ATOM 604 O SER A 44 20.615 4.577 7.279 1.00 0.00 O ATOM 605 CB SER A 44 17.827 5.513 7.322 1.00 0.00 C ATOM 606 OG SER A 44 18.810 6.455 7.716 1.00 0.00 O ATOM 0 H SER A 44 19.239 3.878 9.469 1.00 0.00 H new ATOM 0 HA SER A 44 17.582 3.384 7.162 1.00 0.00 H new ATOM 0 HB2 SER A 44 17.620 5.623 6.258 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.895 5.713 7.851 1.00 0.00 H new ATOM 0 HG SER A 44 19.676 6.006 7.806 1.00 0.00 H new ATOM 612 N SER A 45 19.763 2.818 6.162 1.00 0.00 N ATOM 613 CA SER A 45 21.024 2.481 5.512 1.00 0.00 C ATOM 614 C SER A 45 21.523 3.642 4.658 1.00 0.00 C ATOM 615 O SER A 45 21.025 3.876 3.557 1.00 0.00 O ATOM 616 CB SER A 45 20.857 1.230 4.646 1.00 0.00 C ATOM 617 OG SER A 45 20.697 0.073 5.447 1.00 0.00 O ATOM 0 H SER A 45 18.985 2.204 5.918 1.00 0.00 H new ATOM 0 HA SER A 45 21.762 2.281 6.288 1.00 0.00 H new ATOM 0 HB2 SER A 45 19.991 1.348 3.995 1.00 0.00 H new ATOM 0 HB3 SER A 45 21.727 1.112 4.001 1.00 0.00 H new ATOM 0 HG SER A 45 20.591 -0.712 4.870 1.00 0.00 H new ATOM 623 N GLY A 46 22.510 4.367 5.174 1.00 0.00 N ATOM 624 CA GLY A 46 23.061 5.496 4.446 1.00 0.00 C ATOM 625 C GLY A 46 23.765 6.484 5.355 1.00 0.00 C ATOM 626 O GLY A 46 23.539 6.452 6.564 1.00 0.00 O ATOM 0 H GLY A 46 22.938 4.193 6.083 1.00 0.00 H new ATOM 0 HA2 GLY A 46 23.763 5.133 3.696 1.00 0.00 H new ATOM 0 HA3 GLY A 46 22.259 6.006 3.912 1.00 0.00 H new TER 630 GLY A 46 HETATM 631 ZN ZN A 201 1.815 1.012 4.872 1.00 0.00 ZN