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 -55:sc= 0.0456 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 15:sc= 0.531 USER MOD Single : A 9 LYS NZ :NH3+ 152:sc= -0.0353 (180deg=-0.529) USER MOD Single : A 11 HIS : no HD1:sc= -0.887 K(o=-0.89,f=-3.8!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -1.33 K(o=-1.3,f=-2.6!) USER MOD Single : A 20 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0522) 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 USER MOD Single : A 27 HIS : no HD1:sc= -0.655 K(o=-0.66,f=-2.3) USER MOD Single : A 29 SER OG : rot 180:sc= -0.0371 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.66! X(o=-1.7!,f=-1.2) USER MOD Single : A 39 ASN : amide:sc= -0.745 K(o=-0.75,f=-4.1!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 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 11.676 -21.581 15.123 1.00 0.00 N ATOM 2 CA GLY A 1 10.354 -22.032 14.729 1.00 0.00 C ATOM 3 C GLY A 1 9.414 -20.880 14.431 1.00 0.00 C ATOM 4 O GLY A 1 8.908 -20.756 13.315 1.00 0.00 O ATOM 0 H1 GLY A 1 12.281 -22.405 15.316 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.093 -21.017 14.355 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.602 -20.997 15.981 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.438 -22.666 13.847 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.931 -22.646 15.524 1.00 0.00 H new ATOM 8 N SER A 2 9.177 -20.037 15.430 1.00 0.00 N ATOM 9 CA SER A 2 8.287 -18.893 15.271 1.00 0.00 C ATOM 10 C SER A 2 7.107 -19.245 14.371 1.00 0.00 C ATOM 11 O SER A 2 6.712 -18.458 13.511 1.00 0.00 O ATOM 12 CB SER A 2 9.051 -17.703 14.688 1.00 0.00 C ATOM 13 OG SER A 2 8.352 -16.490 14.911 1.00 0.00 O ATOM 0 H SER A 2 9.589 -20.124 16.359 1.00 0.00 H new ATOM 0 HA SER A 2 7.903 -18.622 16.255 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.041 -17.645 15.141 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.198 -17.850 13.618 1.00 0.00 H new ATOM 0 HG SER A 2 7.442 -16.567 14.556 1.00 0.00 H new ATOM 19 N SER A 3 6.547 -20.433 14.576 1.00 0.00 N ATOM 20 CA SER A 3 5.414 -20.892 13.781 1.00 0.00 C ATOM 21 C SER A 3 4.303 -19.847 13.765 1.00 0.00 C ATOM 22 O SER A 3 3.640 -19.614 14.775 1.00 0.00 O ATOM 23 CB SER A 3 4.879 -22.215 14.333 1.00 0.00 C ATOM 24 OG SER A 3 3.616 -22.528 13.772 1.00 0.00 O ATOM 0 H SER A 3 6.860 -21.095 15.286 1.00 0.00 H new ATOM 0 HA SER A 3 5.758 -21.046 12.758 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.586 -23.016 14.115 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.793 -22.152 15.418 1.00 0.00 H new ATOM 0 HG SER A 3 3.296 -23.378 14.140 1.00 0.00 H new ATOM 30 N GLY A 4 4.105 -19.220 12.610 1.00 0.00 N ATOM 31 CA GLY A 4 3.073 -18.207 12.483 1.00 0.00 C ATOM 32 C GLY A 4 2.728 -17.909 11.037 1.00 0.00 C ATOM 33 O GLY A 4 3.612 -17.641 10.223 1.00 0.00 O ATOM 0 H GLY A 4 4.641 -19.395 11.760 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.176 -18.539 13.006 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.406 -17.291 12.970 1.00 0.00 H new ATOM 37 N SER A 5 1.439 -17.958 10.716 1.00 0.00 N ATOM 38 CA SER A 5 0.979 -17.696 9.358 1.00 0.00 C ATOM 39 C SER A 5 0.041 -16.494 9.323 1.00 0.00 C ATOM 40 O SER A 5 -1.164 -16.626 9.539 1.00 0.00 O ATOM 41 CB SER A 5 0.270 -18.927 8.791 1.00 0.00 C ATOM 42 OG SER A 5 0.061 -18.799 7.395 1.00 0.00 O ATOM 0 H SER A 5 0.695 -18.177 11.378 1.00 0.00 H new ATOM 0 HA SER A 5 1.851 -17.472 8.743 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.865 -19.818 8.992 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.687 -19.063 9.294 1.00 0.00 H new ATOM 0 HG SER A 5 -0.392 -19.600 7.057 1.00 0.00 H new ATOM 48 N SER A 6 0.603 -15.320 9.051 1.00 0.00 N ATOM 49 CA SER A 6 -0.182 -14.093 8.992 1.00 0.00 C ATOM 50 C SER A 6 -1.363 -14.248 8.038 1.00 0.00 C ATOM 51 O SER A 6 -1.186 -14.354 6.825 1.00 0.00 O ATOM 52 CB SER A 6 0.697 -12.922 8.548 1.00 0.00 C ATOM 53 OG SER A 6 1.494 -12.447 9.619 1.00 0.00 O ATOM 0 H SER A 6 1.598 -15.193 8.868 1.00 0.00 H new ATOM 0 HA SER A 6 -0.569 -13.890 9.991 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.339 -13.237 7.725 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.069 -12.114 8.172 1.00 0.00 H new ATOM 0 HG SER A 6 2.047 -11.700 9.309 1.00 0.00 H new ATOM 59 N GLY A 7 -2.569 -14.259 8.597 1.00 0.00 N ATOM 60 CA GLY A 7 -3.762 -14.402 7.783 1.00 0.00 C ATOM 61 C GLY A 7 -4.461 -13.078 7.541 1.00 0.00 C ATOM 62 O GLY A 7 -3.814 -12.037 7.429 1.00 0.00 O ATOM 0 H GLY A 7 -2.741 -14.171 9.599 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.493 -14.848 6.825 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.452 -15.089 8.272 1.00 0.00 H new ATOM 66 N THR A 8 -5.787 -13.117 7.459 1.00 0.00 N ATOM 67 CA THR A 8 -6.574 -11.913 7.227 1.00 0.00 C ATOM 68 C THR A 8 -5.919 -11.022 6.177 1.00 0.00 C ATOM 69 O THR A 8 -5.758 -9.819 6.382 1.00 0.00 O ATOM 70 CB THR A 8 -6.762 -11.105 8.525 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.487 -10.727 9.055 1.00 0.00 O ATOM 72 CG2 THR A 8 -7.527 -11.914 9.560 1.00 0.00 C ATOM 0 H THR A 8 -6.339 -13.970 7.550 1.00 0.00 H new ATOM 0 HA THR A 8 -7.550 -12.238 6.866 1.00 0.00 H new ATOM 0 HB THR A 8 -7.337 -10.210 8.290 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.797 -10.859 8.372 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.647 -11.323 10.468 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.508 -12.176 9.165 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.974 -12.825 9.791 1.00 0.00 H new ATOM 80 N LYS A 9 -5.544 -11.620 5.052 1.00 0.00 N ATOM 81 CA LYS A 9 -4.908 -10.881 3.968 1.00 0.00 C ATOM 82 C LYS A 9 -5.694 -11.035 2.669 1.00 0.00 C ATOM 83 O LYS A 9 -5.128 -11.356 1.625 1.00 0.00 O ATOM 84 CB LYS A 9 -3.471 -11.366 3.766 1.00 0.00 C ATOM 85 CG LYS A 9 -2.499 -10.839 4.808 1.00 0.00 C ATOM 86 CD LYS A 9 -1.094 -10.707 4.243 1.00 0.00 C ATOM 87 CE LYS A 9 -0.421 -12.064 4.101 1.00 0.00 C ATOM 88 NZ LYS A 9 -0.744 -12.709 2.798 1.00 0.00 N ATOM 0 H LYS A 9 -5.670 -12.615 4.867 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.894 -9.826 4.241 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.458 -12.456 3.787 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.130 -11.062 2.776 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.840 -9.868 5.167 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.485 -11.510 5.667 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.136 -10.217 3.270 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.497 -10.070 4.895 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.659 -11.945 4.190 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.738 -12.714 4.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.035 -13.339 2.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.620 -13.262 2.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.874 -11.977 2.071 1.00 0.00 H new ATOM 102 N GLU A 10 -7.001 -10.802 2.743 1.00 0.00 N ATOM 103 CA GLU A 10 -7.863 -10.915 1.573 1.00 0.00 C ATOM 104 C GLU A 10 -8.665 -9.634 1.362 1.00 0.00 C ATOM 105 O GLU A 10 -9.765 -9.660 0.809 1.00 0.00 O ATOM 106 CB GLU A 10 -8.813 -12.105 1.724 1.00 0.00 C ATOM 107 CG GLU A 10 -8.221 -13.421 1.248 1.00 0.00 C ATOM 108 CD GLU A 10 -9.237 -14.546 1.231 1.00 0.00 C ATOM 109 OE1 GLU A 10 -10.446 -14.252 1.127 1.00 0.00 O ATOM 110 OE2 GLU A 10 -8.822 -15.720 1.322 1.00 0.00 O ATOM 0 H GLU A 10 -7.485 -10.534 3.600 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.229 -11.074 0.701 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.097 -12.202 2.772 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.726 -11.903 1.164 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.813 -13.290 0.246 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.390 -13.697 1.897 1.00 0.00 H new ATOM 117 N HIS A 11 -8.106 -8.513 1.808 1.00 0.00 N ATOM 118 CA HIS A 11 -8.769 -7.221 1.669 1.00 0.00 C ATOM 119 C HIS A 11 -8.513 -6.625 0.288 1.00 0.00 C ATOM 120 O HIS A 11 -7.450 -6.805 -0.305 1.00 0.00 O ATOM 121 CB HIS A 11 -8.283 -6.256 2.752 1.00 0.00 C ATOM 122 CG HIS A 11 -8.391 -6.809 4.139 1.00 0.00 C ATOM 123 ND1 HIS A 11 -8.077 -6.080 5.267 1.00 0.00 N ATOM 124 CD2 HIS A 11 -8.784 -8.028 4.578 1.00 0.00 C ATOM 125 CE1 HIS A 11 -8.270 -6.827 6.339 1.00 0.00 C ATOM 126 NE2 HIS A 11 -8.699 -8.014 5.949 1.00 0.00 N ATOM 0 H HIS A 11 -7.197 -8.473 2.268 1.00 0.00 H new ATOM 0 HA HIS A 11 -9.842 -7.376 1.785 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.244 -5.994 2.554 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -8.861 -5.334 2.691 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -9.105 -8.857 3.965 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -8.105 -6.520 7.361 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -8.930 -8.793 6.565 1.00 0.00 H new ATOM 134 N PRO A 12 -9.511 -5.898 -0.237 1.00 0.00 N ATOM 135 CA PRO A 12 -9.417 -5.261 -1.554 1.00 0.00 C ATOM 136 C PRO A 12 -8.431 -4.098 -1.567 1.00 0.00 C ATOM 137 O PRO A 12 -8.131 -3.538 -2.621 1.00 0.00 O ATOM 138 CB PRO A 12 -10.841 -4.759 -1.807 1.00 0.00 C ATOM 139 CG PRO A 12 -11.425 -4.577 -0.449 1.00 0.00 C ATOM 140 CD PRO A 12 -10.806 -5.641 0.414 1.00 0.00 C ATOM 0 HA PRO A 12 -9.052 -5.950 -2.315 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.837 -3.823 -2.365 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.416 -5.477 -2.392 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.206 -3.583 -0.060 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.510 -4.677 -0.474 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.679 -5.301 1.442 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.423 -6.539 0.450 1.00 0.00 H new ATOM 148 N PHE A 13 -7.931 -3.739 -0.390 1.00 0.00 N ATOM 149 CA PHE A 13 -6.979 -2.642 -0.266 1.00 0.00 C ATOM 150 C PHE A 13 -5.707 -3.102 0.440 1.00 0.00 C ATOM 151 O PHE A 13 -5.757 -3.647 1.543 1.00 0.00 O ATOM 152 CB PHE A 13 -7.608 -1.477 0.501 1.00 0.00 C ATOM 153 CG PHE A 13 -8.919 -1.020 -0.073 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.953 -0.203 -1.192 1.00 0.00 C ATOM 155 CD2 PHE A 13 -10.116 -1.407 0.507 1.00 0.00 C ATOM 156 CE1 PHE A 13 -10.158 0.219 -1.721 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.324 -0.987 -0.018 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.345 -0.174 -1.135 1.00 0.00 C ATOM 0 H PHE A 13 -8.169 -4.192 0.492 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.716 -2.308 -1.270 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.759 -1.775 1.539 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.911 -0.639 0.508 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.028 0.107 -1.655 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.105 -2.044 1.379 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.171 0.856 -2.593 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.250 -1.294 0.445 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.287 0.153 -1.549 1.00 0.00 H new ATOM 168 N LYS A 14 -4.566 -2.879 -0.204 1.00 0.00 N ATOM 169 CA LYS A 14 -3.280 -3.270 0.361 1.00 0.00 C ATOM 170 C LYS A 14 -2.245 -2.165 0.171 1.00 0.00 C ATOM 171 O LYS A 14 -2.069 -1.648 -0.932 1.00 0.00 O ATOM 172 CB LYS A 14 -2.785 -4.563 -0.290 1.00 0.00 C ATOM 173 CG LYS A 14 -1.491 -5.088 0.306 1.00 0.00 C ATOM 174 CD LYS A 14 -0.671 -5.848 -0.724 1.00 0.00 C ATOM 175 CE LYS A 14 0.420 -6.679 -0.064 1.00 0.00 C ATOM 176 NZ LYS A 14 0.921 -7.753 -0.966 1.00 0.00 N ATOM 0 H LYS A 14 -4.506 -2.429 -1.118 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.417 -3.438 1.429 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.556 -5.327 -0.193 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.640 -4.390 -1.356 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.905 -4.256 0.697 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.716 -5.742 1.148 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.326 -6.499 -1.304 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.221 -5.144 -1.424 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.248 -6.030 0.223 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.033 -7.125 0.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.663 -8.297 -0.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.137 -8.387 -1.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.314 -7.326 -1.829 1.00 0.00 H new ATOM 190 N CYS A 15 -1.561 -1.809 1.253 1.00 0.00 N ATOM 191 CA CYS A 15 -0.542 -0.767 1.207 1.00 0.00 C ATOM 192 C CYS A 15 0.690 -1.245 0.445 1.00 0.00 C ATOM 193 O CYS A 15 1.187 -2.347 0.676 1.00 0.00 O ATOM 194 CB CYS A 15 -0.148 -0.346 2.624 1.00 0.00 C ATOM 195 SG CYS A 15 1.066 1.010 2.686 1.00 0.00 S ATOM 0 H CYS A 15 -1.694 -2.227 2.174 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.960 0.093 0.684 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.045 -0.041 3.164 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.261 -1.210 3.148 1.00 0.00 H new ATOM 200 N ASN A 16 1.179 -0.408 -0.464 1.00 0.00 N ATOM 201 CA ASN A 16 2.354 -0.744 -1.260 1.00 0.00 C ATOM 202 C ASN A 16 3.627 -0.226 -0.598 1.00 0.00 C ATOM 203 O ASN A 16 4.733 -0.622 -0.964 1.00 0.00 O ATOM 204 CB ASN A 16 2.225 -0.162 -2.669 1.00 0.00 C ATOM 205 CG ASN A 16 3.379 -0.562 -3.568 1.00 0.00 C ATOM 206 OD1 ASN A 16 4.205 -1.398 -3.202 1.00 0.00 O ATOM 207 ND2 ASN A 16 3.440 0.036 -4.752 1.00 0.00 N ATOM 0 H ASN A 16 0.780 0.508 -0.668 1.00 0.00 H new ATOM 0 HA ASN A 16 2.417 -1.830 -1.327 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.288 -0.498 -3.114 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.176 0.925 -2.607 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.194 -0.192 -5.400 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.733 0.723 -5.013 1.00 0.00 H new ATOM 214 N GLU A 17 3.461 0.661 0.378 1.00 0.00 N ATOM 215 CA GLU A 17 4.597 1.233 1.091 1.00 0.00 C ATOM 216 C GLU A 17 5.189 0.224 2.070 1.00 0.00 C ATOM 217 O GLU A 17 6.397 0.211 2.312 1.00 0.00 O ATOM 218 CB GLU A 17 4.172 2.498 1.840 1.00 0.00 C ATOM 219 CG GLU A 17 3.413 3.491 0.977 1.00 0.00 C ATOM 220 CD GLU A 17 3.378 4.882 1.580 1.00 0.00 C ATOM 221 OE1 GLU A 17 4.405 5.589 1.498 1.00 0.00 O ATOM 222 OE2 GLU A 17 2.326 5.263 2.133 1.00 0.00 O ATOM 0 H GLU A 17 2.552 0.999 0.693 1.00 0.00 H new ATOM 0 HA GLU A 17 5.361 1.492 0.358 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.548 2.215 2.688 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.059 2.985 2.245 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.876 3.538 -0.009 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.393 3.136 0.833 1.00 0.00 H new ATOM 229 N CYS A 18 4.331 -0.622 2.630 1.00 0.00 N ATOM 230 CA CYS A 18 4.767 -1.635 3.584 1.00 0.00 C ATOM 231 C CYS A 18 4.240 -3.013 3.193 1.00 0.00 C ATOM 232 O CYS A 18 4.971 -4.001 3.228 1.00 0.00 O ATOM 233 CB CYS A 18 4.293 -1.276 4.994 1.00 0.00 C ATOM 234 SG CYS A 18 2.484 -1.129 5.154 1.00 0.00 S ATOM 0 H CYS A 18 3.329 -0.626 2.439 1.00 0.00 H new ATOM 0 HA CYS A 18 5.857 -1.665 3.571 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.648 -2.036 5.690 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.751 -0.333 5.291 1.00 0.00 H new ATOM 239 N GLY A 19 2.966 -3.068 2.819 1.00 0.00 N ATOM 240 CA GLY A 19 2.362 -4.329 2.426 1.00 0.00 C ATOM 241 C GLY A 19 1.190 -4.710 3.309 1.00 0.00 C ATOM 242 O GLY A 19 0.815 -5.880 3.384 1.00 0.00 O ATOM 0 H GLY A 19 2.341 -2.263 2.781 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.026 -4.261 1.391 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.114 -5.117 2.466 1.00 0.00 H new ATOM 246 N LYS A 20 0.611 -3.721 3.981 1.00 0.00 N ATOM 247 CA LYS A 20 -0.524 -3.958 4.864 1.00 0.00 C ATOM 248 C LYS A 20 -1.802 -4.176 4.060 1.00 0.00 C ATOM 249 O LYS A 20 -1.779 -4.193 2.829 1.00 0.00 O ATOM 250 CB LYS A 20 -0.707 -2.778 5.822 1.00 0.00 C ATOM 251 CG LYS A 20 0.070 -2.922 7.119 1.00 0.00 C ATOM 252 CD LYS A 20 -0.487 -2.018 8.206 1.00 0.00 C ATOM 253 CE LYS A 20 -0.163 -2.549 9.594 1.00 0.00 C ATOM 254 NZ LYS A 20 -1.007 -3.723 9.950 1.00 0.00 N ATOM 0 H LYS A 20 0.910 -2.747 3.931 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.320 -4.859 5.442 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.394 -1.862 5.321 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.767 -2.669 6.053 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.034 -3.959 7.453 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.118 -2.680 6.945 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.074 -1.015 8.094 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.568 -1.933 8.091 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.889 -2.831 9.638 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.312 -1.758 10.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.905 -3.929 10.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.003 -3.512 9.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.703 -4.550 9.397 1.00 0.00 H new ATOM 268 N THR A 21 -2.918 -4.341 4.764 1.00 0.00 N ATOM 269 CA THR A 21 -4.205 -4.558 4.116 1.00 0.00 C ATOM 270 C THR A 21 -5.345 -3.984 4.951 1.00 0.00 C ATOM 271 O THR A 21 -5.300 -4.010 6.181 1.00 0.00 O ATOM 272 CB THR A 21 -4.467 -6.056 3.872 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.534 -6.751 5.122 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.372 -6.662 3.006 1.00 0.00 C ATOM 0 H THR A 21 -2.956 -4.328 5.783 1.00 0.00 H new ATOM 0 HA THR A 21 -4.165 -4.043 3.156 1.00 0.00 H new ATOM 0 HB THR A 21 -5.419 -6.157 3.350 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.703 -7.702 4.959 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.578 -7.720 2.847 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.343 -6.149 2.044 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.410 -6.551 3.506 1.00 0.00 H new ATOM 282 N PHE A 22 -6.365 -3.467 4.275 1.00 0.00 N ATOM 283 CA PHE A 22 -7.517 -2.886 4.956 1.00 0.00 C ATOM 284 C PHE A 22 -8.803 -3.169 4.185 1.00 0.00 C ATOM 285 O PHE A 22 -8.838 -3.075 2.958 1.00 0.00 O ATOM 286 CB PHE A 22 -7.330 -1.377 5.123 1.00 0.00 C ATOM 287 CG PHE A 22 -5.925 -0.982 5.478 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.905 -1.089 4.546 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.624 -0.505 6.743 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.611 -0.727 4.871 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.332 -0.141 7.074 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.325 -0.252 6.135 1.00 0.00 C ATOM 0 H PHE A 22 -6.418 -3.438 3.257 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.596 -3.346 5.941 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.616 -0.879 4.196 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.007 -1.019 5.899 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.123 -1.459 3.555 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.408 -0.416 7.480 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.824 -0.816 4.136 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.111 0.229 8.064 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.315 0.033 6.390 1.00 0.00 H new ATOM 302 N SER A 23 -9.859 -3.515 4.914 1.00 0.00 N ATOM 303 CA SER A 23 -11.147 -3.816 4.300 1.00 0.00 C ATOM 304 C SER A 23 -11.624 -2.650 3.439 1.00 0.00 C ATOM 305 O SER A 23 -11.958 -2.824 2.267 1.00 0.00 O ATOM 306 CB SER A 23 -12.188 -4.130 5.376 1.00 0.00 C ATOM 307 OG SER A 23 -13.424 -4.508 4.795 1.00 0.00 O ATOM 0 H SER A 23 -9.848 -3.594 5.931 1.00 0.00 H new ATOM 0 HA SER A 23 -11.022 -4.690 3.660 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.823 -4.933 6.016 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.333 -3.257 6.012 1.00 0.00 H new ATOM 0 HG SER A 23 -14.072 -4.705 5.503 1.00 0.00 H new ATOM 313 N HIS A 24 -11.652 -1.459 4.030 1.00 0.00 N ATOM 314 CA HIS A 24 -12.088 -0.263 3.319 1.00 0.00 C ATOM 315 C HIS A 24 -10.892 0.594 2.914 1.00 0.00 C ATOM 316 O HIS A 24 -9.835 0.538 3.543 1.00 0.00 O ATOM 317 CB HIS A 24 -13.045 0.553 4.188 1.00 0.00 C ATOM 318 CG HIS A 24 -14.478 0.140 4.052 1.00 0.00 C ATOM 319 ND1 HIS A 24 -15.102 -0.715 4.936 1.00 0.00 N ATOM 320 CD2 HIS A 24 -15.411 0.471 3.129 1.00 0.00 C ATOM 321 CE1 HIS A 24 -16.356 -0.893 4.562 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.569 -0.185 3.468 1.00 0.00 N ATOM 0 H HIS A 24 -11.378 -1.297 4.999 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.610 -0.577 2.415 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.746 0.458 5.232 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.953 1.607 3.925 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -15.271 1.128 2.284 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -17.084 -1.512 5.065 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.451 -0.134 2.957 1.00 0.00 H new ATOM 330 N SER A 25 -11.067 1.386 1.861 1.00 0.00 N ATOM 331 CA SER A 25 -10.000 2.251 1.370 1.00 0.00 C ATOM 332 C SER A 25 -9.626 3.298 2.415 1.00 0.00 C ATOM 333 O SER A 25 -8.455 3.452 2.764 1.00 0.00 O ATOM 334 CB SER A 25 -10.430 2.940 0.073 1.00 0.00 C ATOM 335 OG SER A 25 -9.342 3.621 -0.527 1.00 0.00 O ATOM 0 H SER A 25 -11.937 1.447 1.332 1.00 0.00 H new ATOM 0 HA SER A 25 -9.125 1.632 1.172 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.827 2.200 -0.621 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.234 3.645 0.282 1.00 0.00 H new ATOM 0 HG SER A 25 -9.642 4.051 -1.355 1.00 0.00 H new ATOM 341 N ALA A 26 -10.629 4.015 2.911 1.00 0.00 N ATOM 342 CA ALA A 26 -10.406 5.045 3.918 1.00 0.00 C ATOM 343 C ALA A 26 -9.321 4.625 4.903 1.00 0.00 C ATOM 344 O ALA A 26 -8.488 5.437 5.308 1.00 0.00 O ATOM 345 CB ALA A 26 -11.701 5.351 4.655 1.00 0.00 C ATOM 0 H ALA A 26 -11.604 3.902 2.632 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.068 5.948 3.410 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.520 6.122 5.404 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.449 5.704 3.945 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.063 4.447 5.145 1.00 0.00 H new ATOM 351 N HIS A 27 -9.336 3.352 5.286 1.00 0.00 N ATOM 352 CA HIS A 27 -8.353 2.825 6.225 1.00 0.00 C ATOM 353 C HIS A 27 -6.952 2.858 5.621 1.00 0.00 C ATOM 354 O HIS A 27 -5.985 3.230 6.287 1.00 0.00 O ATOM 355 CB HIS A 27 -8.714 1.394 6.625 1.00 0.00 C ATOM 356 CG HIS A 27 -9.998 1.292 7.390 1.00 0.00 C ATOM 357 ND1 HIS A 27 -11.031 0.457 7.021 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.412 1.926 8.513 1.00 0.00 C ATOM 359 CE1 HIS A 27 -12.025 0.583 7.881 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.675 1.468 8.797 1.00 0.00 N ATOM 0 H HIS A 27 -10.018 2.667 4.960 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.362 3.456 7.114 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.786 0.782 5.726 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.907 0.980 7.229 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.853 2.656 9.080 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.965 0.052 7.842 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.249 1.763 9.587 1.00 0.00 H new ATOM 368 N LEU A 28 -6.850 2.466 4.355 1.00 0.00 N ATOM 369 CA LEU A 28 -5.567 2.450 3.661 1.00 0.00 C ATOM 370 C LEU A 28 -5.024 3.864 3.488 1.00 0.00 C ATOM 371 O LEU A 28 -3.930 4.182 3.956 1.00 0.00 O ATOM 372 CB LEU A 28 -5.713 1.777 2.295 1.00 0.00 C ATOM 373 CG LEU A 28 -4.595 2.051 1.289 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.271 1.505 1.801 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.935 1.446 -0.065 1.00 0.00 C ATOM 0 H LEU A 28 -7.640 2.155 3.789 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.861 1.881 4.266 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.781 0.700 2.448 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.657 2.096 1.854 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.498 3.130 1.168 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.487 1.709 1.072 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.021 1.985 2.747 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.355 0.429 1.952 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.128 1.651 -0.768 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.060 0.368 0.039 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.861 1.885 -0.437 1.00 0.00 H new ATOM 387 N SER A 29 -5.796 4.711 2.815 1.00 0.00 N ATOM 388 CA SER A 29 -5.392 6.092 2.579 1.00 0.00 C ATOM 389 C SER A 29 -4.930 6.752 3.875 1.00 0.00 C ATOM 390 O SER A 29 -3.945 7.491 3.893 1.00 0.00 O ATOM 391 CB SER A 29 -6.549 6.888 1.972 1.00 0.00 C ATOM 392 OG SER A 29 -7.588 7.078 2.917 1.00 0.00 O ATOM 0 H SER A 29 -6.705 4.465 2.423 1.00 0.00 H new ATOM 0 HA SER A 29 -4.558 6.086 1.877 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.187 7.856 1.626 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.938 6.363 1.100 1.00 0.00 H new ATOM 0 HG SER A 29 -8.315 7.591 2.505 1.00 0.00 H new ATOM 398 N LYS A 30 -5.648 6.480 4.959 1.00 0.00 N ATOM 399 CA LYS A 30 -5.314 7.044 6.261 1.00 0.00 C ATOM 400 C LYS A 30 -3.994 6.479 6.776 1.00 0.00 C ATOM 401 O LYS A 30 -3.156 7.213 7.301 1.00 0.00 O ATOM 402 CB LYS A 30 -6.431 6.757 7.266 1.00 0.00 C ATOM 403 CG LYS A 30 -6.561 7.813 8.350 1.00 0.00 C ATOM 404 CD LYS A 30 -7.619 7.436 9.373 1.00 0.00 C ATOM 405 CE LYS A 30 -7.042 6.555 10.472 1.00 0.00 C ATOM 406 NZ LYS A 30 -6.401 7.360 11.548 1.00 0.00 N ATOM 0 H LYS A 30 -6.466 5.871 4.961 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.207 8.123 6.145 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.378 6.679 6.732 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.248 5.789 7.733 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.601 7.943 8.849 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.817 8.771 7.897 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.040 8.340 9.813 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.436 6.913 8.877 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.835 5.942 10.900 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.308 5.873 10.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.020 6.724 12.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.627 7.926 11.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.107 7.993 11.975 1.00 0.00 H new ATOM 420 N HIS A 31 -3.816 5.171 6.623 1.00 0.00 N ATOM 421 CA HIS A 31 -2.596 4.508 7.071 1.00 0.00 C ATOM 422 C HIS A 31 -1.408 4.911 6.203 1.00 0.00 C ATOM 423 O HIS A 31 -0.256 4.670 6.562 1.00 0.00 O ATOM 424 CB HIS A 31 -2.774 2.989 7.038 1.00 0.00 C ATOM 425 CG HIS A 31 -1.492 2.240 6.848 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.706 1.814 7.899 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.859 1.838 5.721 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.355 1.185 7.426 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.286 1.185 6.107 1.00 0.00 N ATOM 0 H HIS A 31 -4.500 4.549 6.193 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.398 4.821 8.096 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.240 2.666 7.969 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.460 2.729 6.232 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.912 1.962 8.887 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.192 2.001 4.707 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.145 0.745 8.017 1.00 0.00 H new ATOM 437 N GLN A 32 -1.697 5.525 5.061 1.00 0.00 N ATOM 438 CA GLN A 32 -0.652 5.960 4.142 1.00 0.00 C ATOM 439 C GLN A 32 -0.023 7.268 4.612 1.00 0.00 C ATOM 440 O GLN A 32 1.170 7.502 4.414 1.00 0.00 O ATOM 441 CB GLN A 32 -1.222 6.133 2.733 1.00 0.00 C ATOM 442 CG GLN A 32 -1.491 4.817 2.020 1.00 0.00 C ATOM 443 CD GLN A 32 -1.530 4.968 0.512 1.00 0.00 C ATOM 444 OE1 GLN A 32 -1.498 6.081 -0.013 1.00 0.00 O ATOM 445 NE2 GLN A 32 -1.601 3.846 -0.194 1.00 0.00 N ATOM 0 H GLN A 32 -2.646 5.733 4.750 1.00 0.00 H new ATOM 0 HA GLN A 32 0.121 5.192 4.122 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.151 6.701 2.793 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.525 6.723 2.138 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.718 4.097 2.289 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.441 4.409 2.365 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.625 2.944 0.282 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.631 3.886 -1.213 1.00 0.00 H new ATOM 454 N LEU A 33 -0.832 8.117 5.236 1.00 0.00 N ATOM 455 CA LEU A 33 -0.355 9.402 5.735 1.00 0.00 C ATOM 456 C LEU A 33 0.780 9.210 6.735 1.00 0.00 C ATOM 457 O LEU A 33 1.536 10.140 7.017 1.00 0.00 O ATOM 458 CB LEU A 33 -1.502 10.175 6.389 1.00 0.00 C ATOM 459 CG LEU A 33 -2.703 10.480 5.493 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.920 10.833 6.333 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.374 11.608 4.526 1.00 0.00 C ATOM 0 H LEU A 33 -1.821 7.939 5.408 1.00 0.00 H new ATOM 0 HA LEU A 33 0.024 9.975 4.889 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.852 9.606 7.250 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.108 11.118 6.768 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.935 9.587 4.913 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.765 11.047 5.678 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.169 9.995 6.984 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.701 11.711 6.940 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.240 11.812 3.896 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -2.115 12.505 5.088 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.531 11.316 3.900 1.00 0.00 H new ATOM 473 N ILE A 34 0.894 7.998 7.268 1.00 0.00 N ATOM 474 CA ILE A 34 1.938 7.684 8.234 1.00 0.00 C ATOM 475 C ILE A 34 3.289 7.510 7.547 1.00 0.00 C ATOM 476 O ILE A 34 4.333 7.825 8.119 1.00 0.00 O ATOM 477 CB ILE A 34 1.608 6.403 9.024 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.070 5.167 8.249 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.116 6.328 9.311 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.513 3.870 8.793 1.00 0.00 C ATOM 0 H ILE A 34 0.276 7.218 7.047 1.00 0.00 H new ATOM 0 HA ILE A 34 1.990 8.525 8.926 1.00 0.00 H new ATOM 0 HB ILE A 34 2.140 6.432 9.975 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.774 5.271 7.205 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.159 5.122 8.268 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.102 5.418 9.870 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.186 7.195 9.899 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.435 6.317 8.371 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.882 3.036 8.195 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.831 3.743 9.828 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.424 3.894 8.748 1.00 0.00 H new ATOM 492 N HIS A 35 3.260 7.009 6.317 1.00 0.00 N ATOM 493 CA HIS A 35 4.482 6.796 5.549 1.00 0.00 C ATOM 494 C HIS A 35 5.083 8.126 5.104 1.00 0.00 C ATOM 495 O HIS A 35 6.303 8.272 5.028 1.00 0.00 O ATOM 496 CB HIS A 35 4.198 5.917 4.331 1.00 0.00 C ATOM 497 CG HIS A 35 4.096 4.459 4.654 1.00 0.00 C ATOM 498 ND1 HIS A 35 5.163 3.712 5.109 1.00 0.00 N ATOM 499 CD2 HIS A 35 3.045 3.608 4.588 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.773 2.466 5.307 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.492 2.376 4.999 1.00 0.00 N ATOM 0 H HIS A 35 2.404 6.743 5.830 1.00 0.00 H new ATOM 0 HA HIS A 35 5.202 6.290 6.192 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.267 6.244 3.867 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.989 6.063 3.596 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.106 4.067 5.268 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.042 3.852 4.271 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.396 1.658 5.661 1.00 0.00 H new ATOM 509 N ALA A 36 4.218 9.091 4.809 1.00 0.00 N ATOM 510 CA ALA A 36 4.664 10.408 4.373 1.00 0.00 C ATOM 511 C ALA A 36 4.900 11.330 5.564 1.00 0.00 C ATOM 512 O ALA A 36 3.955 11.844 6.161 1.00 0.00 O ATOM 513 CB ALA A 36 3.646 11.021 3.422 1.00 0.00 C ATOM 0 H ALA A 36 3.205 8.985 4.864 1.00 0.00 H new ATOM 0 HA ALA A 36 5.611 10.288 3.847 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.991 12.005 3.104 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.530 10.378 2.550 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.687 11.120 3.930 1.00 0.00 H new ATOM 519 N GLY A 37 6.169 11.536 5.904 1.00 0.00 N ATOM 520 CA GLY A 37 6.507 12.396 7.024 1.00 0.00 C ATOM 521 C GLY A 37 7.124 13.708 6.582 1.00 0.00 C ATOM 522 O GLY A 37 8.278 13.745 6.156 1.00 0.00 O ATOM 0 H GLY A 37 6.969 11.123 5.424 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.608 12.599 7.607 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.202 11.874 7.682 1.00 0.00 H new ATOM 526 N GLU A 38 6.354 14.787 6.681 1.00 0.00 N ATOM 527 CA GLU A 38 6.832 16.106 6.285 1.00 0.00 C ATOM 528 C GLU A 38 7.235 16.928 7.506 1.00 0.00 C ATOM 529 O GLU A 38 6.467 17.759 7.989 1.00 0.00 O ATOM 530 CB GLU A 38 5.755 16.847 5.491 1.00 0.00 C ATOM 531 CG GLU A 38 5.508 16.264 4.110 1.00 0.00 C ATOM 532 CD GLU A 38 4.918 17.276 3.147 1.00 0.00 C ATOM 533 OE1 GLU A 38 3.869 17.868 3.475 1.00 0.00 O ATOM 534 OE2 GLU A 38 5.507 17.476 2.064 1.00 0.00 O ATOM 0 H GLU A 38 5.396 14.773 7.032 1.00 0.00 H new ATOM 0 HA GLU A 38 7.710 15.971 5.653 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.823 16.830 6.056 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.046 17.892 5.388 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.447 15.888 3.705 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.833 15.412 4.195 1.00 0.00 H new ATOM 541 N ASN A 39 8.445 16.688 8.001 1.00 0.00 N ATOM 542 CA ASN A 39 8.951 17.404 9.166 1.00 0.00 C ATOM 543 C ASN A 39 10.438 17.131 9.370 1.00 0.00 C ATOM 544 O ASN A 39 10.966 16.096 8.963 1.00 0.00 O ATOM 545 CB ASN A 39 8.170 16.999 10.418 1.00 0.00 C ATOM 546 CG ASN A 39 7.970 15.499 10.514 1.00 0.00 C ATOM 547 OD1 ASN A 39 8.459 14.741 9.676 1.00 0.00 O ATOM 548 ND2 ASN A 39 7.247 15.063 11.539 1.00 0.00 N ATOM 0 H ASN A 39 9.093 16.003 7.613 1.00 0.00 H new ATOM 0 HA ASN A 39 8.817 18.472 8.991 1.00 0.00 H new ATOM 0 HB2 ASN A 39 8.701 17.350 11.303 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.198 17.493 10.412 1.00 0.00 H new ATOM 0 HD21 ASN A 39 7.078 14.064 11.655 1.00 0.00 H new ATOM 0 HD22 ASN A 39 6.861 15.727 12.210 1.00 0.00 H new ATOM 555 N PRO A 40 11.131 18.080 10.016 1.00 0.00 N ATOM 556 CA PRO A 40 12.566 17.965 10.290 1.00 0.00 C ATOM 557 C PRO A 40 12.873 16.894 11.332 1.00 0.00 C ATOM 558 O PRO A 40 12.607 17.076 12.520 1.00 0.00 O ATOM 559 CB PRO A 40 12.939 19.351 10.822 1.00 0.00 C ATOM 560 CG PRO A 40 11.671 19.893 11.386 1.00 0.00 C ATOM 561 CD PRO A 40 10.566 19.340 10.529 1.00 0.00 C ATOM 0 HA PRO A 40 13.127 17.669 9.404 1.00 0.00 H new ATOM 0 HB2 PRO A 40 13.716 19.287 11.584 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.324 19.990 10.027 1.00 0.00 H new ATOM 0 HG2 PRO A 40 11.546 19.591 12.426 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.670 20.983 11.368 1.00 0.00 H new ATOM 0 HD2 PRO A 40 9.658 19.168 11.106 1.00 0.00 H new ATOM 0 HD3 PRO A 40 10.305 20.022 9.720 1.00 0.00 H new ATOM 569 N SER A 41 13.435 15.778 10.878 1.00 0.00 N ATOM 570 CA SER A 41 13.775 14.677 11.771 1.00 0.00 C ATOM 571 C SER A 41 15.212 14.805 12.270 1.00 0.00 C ATOM 572 O SER A 41 15.461 14.854 13.474 1.00 0.00 O ATOM 573 CB SER A 41 13.590 13.337 11.057 1.00 0.00 C ATOM 574 OG SER A 41 14.205 12.284 11.779 1.00 0.00 O ATOM 0 H SER A 41 13.664 15.613 9.898 1.00 0.00 H new ATOM 0 HA SER A 41 13.105 14.719 12.630 1.00 0.00 H new ATOM 0 HB2 SER A 41 12.527 13.128 10.939 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.017 13.393 10.056 1.00 0.00 H new ATOM 0 HG SER A 41 14.071 11.438 11.302 1.00 0.00 H new ATOM 580 N GLY A 42 16.154 14.860 11.333 1.00 0.00 N ATOM 581 CA GLY A 42 17.554 14.982 11.696 1.00 0.00 C ATOM 582 C GLY A 42 18.480 14.754 10.518 1.00 0.00 C ATOM 583 O GLY A 42 19.178 15.662 10.065 1.00 0.00 O ATOM 0 H GLY A 42 15.973 14.822 10.330 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.734 15.975 12.109 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.787 14.263 12.482 1.00 0.00 H new ATOM 587 N PRO A 43 18.495 13.516 10.003 1.00 0.00 N ATOM 588 CA PRO A 43 19.340 13.142 8.864 1.00 0.00 C ATOM 589 C PRO A 43 18.873 13.783 7.562 1.00 0.00 C ATOM 590 O PRO A 43 17.844 14.457 7.524 1.00 0.00 O ATOM 591 CB PRO A 43 19.189 11.621 8.795 1.00 0.00 C ATOM 592 CG PRO A 43 17.868 11.342 9.425 1.00 0.00 C ATOM 593 CD PRO A 43 17.689 12.385 10.493 1.00 0.00 C ATOM 0 HA PRO A 43 20.369 13.476 8.993 1.00 0.00 H new ATOM 0 HB2 PRO A 43 19.219 11.267 7.765 1.00 0.00 H new ATOM 0 HB3 PRO A 43 19.996 11.119 9.328 1.00 0.00 H new ATOM 0 HG2 PRO A 43 17.066 11.396 8.689 1.00 0.00 H new ATOM 0 HG3 PRO A 43 17.843 10.339 9.851 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.641 12.661 10.614 1.00 0.00 H new ATOM 0 HD3 PRO A 43 18.040 12.032 11.463 1.00 0.00 H new ATOM 601 N SER A 44 19.637 13.569 6.495 1.00 0.00 N ATOM 602 CA SER A 44 19.303 14.129 5.191 1.00 0.00 C ATOM 603 C SER A 44 19.119 13.024 4.156 1.00 0.00 C ATOM 604 O SER A 44 18.072 12.927 3.515 1.00 0.00 O ATOM 605 CB SER A 44 20.397 15.096 4.732 1.00 0.00 C ATOM 606 OG SER A 44 20.514 16.193 5.621 1.00 0.00 O ATOM 0 H SER A 44 20.491 13.012 6.508 1.00 0.00 H new ATOM 0 HA SER A 44 18.363 14.673 5.287 1.00 0.00 H new ATOM 0 HB2 SER A 44 21.350 14.570 4.671 1.00 0.00 H new ATOM 0 HB3 SER A 44 20.169 15.459 3.730 1.00 0.00 H new ATOM 0 HG SER A 44 21.221 16.795 5.307 1.00 0.00 H new ATOM 612 N SER A 45 20.143 12.192 3.999 1.00 0.00 N ATOM 613 CA SER A 45 20.097 11.095 3.040 1.00 0.00 C ATOM 614 C SER A 45 19.876 9.762 3.749 1.00 0.00 C ATOM 615 O SER A 45 20.791 9.210 4.358 1.00 0.00 O ATOM 616 CB SER A 45 21.393 11.044 2.228 1.00 0.00 C ATOM 617 OG SER A 45 21.645 12.285 1.592 1.00 0.00 O ATOM 0 H SER A 45 21.015 12.257 4.524 1.00 0.00 H new ATOM 0 HA SER A 45 19.260 11.271 2.365 1.00 0.00 H new ATOM 0 HB2 SER A 45 22.227 10.792 2.883 1.00 0.00 H new ATOM 0 HB3 SER A 45 21.326 10.255 1.479 1.00 0.00 H new ATOM 0 HG SER A 45 22.479 12.227 1.081 1.00 0.00 H new ATOM 623 N GLY A 46 18.651 9.250 3.665 1.00 0.00 N ATOM 624 CA GLY A 46 18.330 7.987 4.302 1.00 0.00 C ATOM 625 C GLY A 46 18.724 7.959 5.766 1.00 0.00 C ATOM 626 O GLY A 46 19.842 7.552 6.078 1.00 0.00 O ATOM 0 H GLY A 46 17.876 9.688 3.167 1.00 0.00 H new ATOM 0 HA2 GLY A 46 17.260 7.801 4.213 1.00 0.00 H new ATOM 0 HA3 GLY A 46 18.839 7.179 3.776 1.00 0.00 H new TER 630 GLY A 46 HETATM 631 ZN ZN A 201 1.919 0.997 4.863 1.00 0.00 ZN