USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 290 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 Set 1.1: A 32 LYS NZ :NH3+ -169:sc=-0.00825 (180deg=-0.131) USER MOD Set 1.2: A 33 TYR OH : rot 48:sc= 1.32 USER MOD Set 2.1: A 11 SER OG : rot -16:sc= 0.726 USER MOD Set 2.2: A 13 GLN : amide:sc= 0.877 X(o=1.6,f=1.2) USER MOD Single : A 1 HIS : no HD1:sc= -0.134 X(o=-0.13,f=-0.089) USER MOD Single : A 1 HIS N :NH3+ 175:sc= -0.0024 (180deg=-0.0629) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.00403 USER MOD Single : A 12 LYS NZ :NH3+ -171:sc= -0.0159 (180deg=-0.103) USER MOD Single : A 14 MET CE :methyl 161:sc= -0.116 (180deg=-0.583) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HE2:sc= 1.21 K(o=1.2,f=-4.3!) USER MOD Single : A 37 HIS : no HD1:sc= -0.245 X(o=-0.25,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 23.780 11.999 -7.758 1.00 0.00 N ATOM 2 CA HIS A 1 23.053 13.233 -7.479 1.00 0.00 C ATOM 3 C HIS A 1 22.416 13.189 -6.082 1.00 0.00 C ATOM 4 O HIS A 1 21.413 12.489 -5.845 1.00 0.00 O ATOM 5 CB HIS A 1 22.003 13.547 -8.589 1.00 0.00 C ATOM 6 CG HIS A 1 20.951 12.483 -8.811 1.00 0.00 C ATOM 7 ND1 HIS A 1 19.620 12.640 -8.498 1.00 0.00 N ATOM 8 CD2 HIS A 1 21.062 11.243 -9.336 1.00 0.00 C ATOM 9 CE1 HIS A 1 18.979 11.523 -8.830 1.00 0.00 C ATOM 10 NE2 HIS A 1 19.811 10.635 -9.349 1.00 0.00 N ATOM 0 H1 HIS A 1 24.130 12.016 -8.737 1.00 0.00 H new ATOM 0 H2 HIS A 1 24.584 11.915 -7.104 1.00 0.00 H new ATOM 0 H3 HIS A 1 23.144 11.186 -7.632 1.00 0.00 H new ATOM 0 HA HIS A 1 23.771 14.053 -7.487 1.00 0.00 H new ATOM 0 HB2 HIS A 1 21.502 14.481 -8.337 1.00 0.00 H new ATOM 0 HB3 HIS A 1 22.531 13.712 -9.528 1.00 0.00 H new ATOM 0 HD2 HIS A 1 21.978 10.794 -9.690 1.00 0.00 H new ATOM 0 HE1 HIS A 1 17.920 11.362 -8.694 1.00 0.00 H new ATOM 0 HE2 HIS A 1 19.583 9.700 -9.688 1.00 0.00 H new ATOM 18 N GLY A 2 23.014 13.895 -5.162 1.00 0.00 N ATOM 19 CA GLY A 2 22.515 13.913 -3.811 1.00 0.00 C ATOM 20 C GLY A 2 23.046 12.748 -3.014 1.00 0.00 C ATOM 21 O GLY A 2 23.688 11.841 -3.567 1.00 0.00 O ATOM 0 H GLY A 2 23.845 14.465 -5.320 1.00 0.00 H new ATOM 0 HA2 GLY A 2 22.801 14.847 -3.328 1.00 0.00 H new ATOM 0 HA3 GLY A 2 21.426 13.881 -3.823 1.00 0.00 H new ATOM 25 N GLU A 3 22.815 12.754 -1.738 1.00 0.00 N ATOM 26 CA GLU A 3 23.261 11.661 -0.911 1.00 0.00 C ATOM 27 C GLU A 3 22.125 10.678 -0.686 1.00 0.00 C ATOM 28 O GLU A 3 22.349 9.519 -0.343 1.00 0.00 O ATOM 29 CB GLU A 3 23.836 12.156 0.413 1.00 0.00 C ATOM 30 CG GLU A 3 22.866 12.952 1.260 1.00 0.00 C ATOM 31 CD GLU A 3 23.463 13.336 2.570 1.00 0.00 C ATOM 32 OE1 GLU A 3 23.518 12.482 3.483 1.00 0.00 O ATOM 33 OE2 GLU A 3 23.882 14.487 2.724 1.00 0.00 O ATOM 0 H GLU A 3 22.323 13.497 -1.242 1.00 0.00 H new ATOM 0 HA GLU A 3 24.066 11.145 -1.434 1.00 0.00 H new ATOM 0 HB2 GLU A 3 24.181 11.297 0.989 1.00 0.00 H new ATOM 0 HB3 GLU A 3 24.710 12.774 0.207 1.00 0.00 H new ATOM 0 HG2 GLU A 3 22.564 13.850 0.721 1.00 0.00 H new ATOM 0 HG3 GLU A 3 21.964 12.364 1.430 1.00 0.00 H new ATOM 40 N GLY A 4 20.918 11.146 -0.898 1.00 0.00 N ATOM 41 CA GLY A 4 19.763 10.314 -0.767 1.00 0.00 C ATOM 42 C GLY A 4 19.630 9.430 -1.971 1.00 0.00 C ATOM 43 O GLY A 4 19.464 9.917 -3.097 1.00 0.00 O ATOM 0 H GLY A 4 20.717 12.110 -1.164 1.00 0.00 H new ATOM 0 HA2 GLY A 4 19.843 9.706 0.134 1.00 0.00 H new ATOM 0 HA3 GLY A 4 18.871 10.930 -0.658 1.00 0.00 H new ATOM 47 N THR A 5 19.729 8.154 -1.762 1.00 0.00 N ATOM 48 CA THR A 5 19.676 7.228 -2.840 1.00 0.00 C ATOM 49 C THR A 5 18.263 6.700 -3.017 1.00 0.00 C ATOM 50 O THR A 5 17.753 5.952 -2.180 1.00 0.00 O ATOM 51 CB THR A 5 20.637 6.055 -2.583 1.00 0.00 C ATOM 52 OG1 THR A 5 21.948 6.580 -2.275 1.00 0.00 O ATOM 53 CG2 THR A 5 20.730 5.148 -3.805 1.00 0.00 C ATOM 0 H THR A 5 19.848 7.730 -0.842 1.00 0.00 H new ATOM 0 HA THR A 5 19.978 7.745 -3.751 1.00 0.00 H new ATOM 0 HB THR A 5 20.257 5.467 -1.747 1.00 0.00 H new ATOM 0 HG1 THR A 5 22.566 5.838 -2.108 1.00 0.00 H new ATOM 0 HG21 THR A 5 21.416 4.327 -3.597 1.00 0.00 H new ATOM 0 HG22 THR A 5 19.743 4.747 -4.037 1.00 0.00 H new ATOM 0 HG23 THR A 5 21.098 5.721 -4.656 1.00 0.00 H new ATOM 61 N PHE A 6 17.631 7.115 -4.077 1.00 0.00 N ATOM 62 CA PHE A 6 16.336 6.632 -4.426 1.00 0.00 C ATOM 63 C PHE A 6 16.464 5.844 -5.698 1.00 0.00 C ATOM 64 O PHE A 6 16.962 6.343 -6.702 1.00 0.00 O ATOM 65 CB PHE A 6 15.332 7.783 -4.588 1.00 0.00 C ATOM 66 CG PHE A 6 13.948 7.332 -4.978 1.00 0.00 C ATOM 67 CD1 PHE A 6 13.123 6.708 -4.057 1.00 0.00 C ATOM 68 CD2 PHE A 6 13.473 7.535 -6.264 1.00 0.00 C ATOM 69 CE1 PHE A 6 11.857 6.295 -4.408 1.00 0.00 C ATOM 70 CE2 PHE A 6 12.206 7.123 -6.619 1.00 0.00 C ATOM 71 CZ PHE A 6 11.397 6.503 -5.690 1.00 0.00 C ATOM 0 H PHE A 6 18.008 7.805 -4.727 1.00 0.00 H new ATOM 0 HA PHE A 6 15.953 5.996 -3.628 1.00 0.00 H new ATOM 0 HB2 PHE A 6 15.273 8.336 -3.651 1.00 0.00 H new ATOM 0 HB3 PHE A 6 15.705 8.475 -5.343 1.00 0.00 H new ATOM 0 HD1 PHE A 6 13.477 6.543 -3.050 1.00 0.00 H new ATOM 0 HD2 PHE A 6 14.102 8.021 -6.996 1.00 0.00 H new ATOM 0 HE1 PHE A 6 11.225 5.809 -3.679 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.847 7.286 -7.625 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.404 6.181 -5.967 1.00 0.00 H new ATOM 81 N THR A 7 16.126 4.603 -5.633 1.00 0.00 N ATOM 82 CA THR A 7 16.167 3.748 -6.773 1.00 0.00 C ATOM 83 C THR A 7 14.843 2.996 -6.835 1.00 0.00 C ATOM 84 O THR A 7 14.274 2.668 -5.783 1.00 0.00 O ATOM 85 CB THR A 7 17.366 2.780 -6.658 1.00 0.00 C ATOM 86 OG1 THR A 7 18.537 3.556 -6.353 1.00 0.00 O ATOM 87 CG2 THR A 7 17.602 2.036 -7.962 1.00 0.00 C ATOM 0 H THR A 7 15.809 4.146 -4.778 1.00 0.00 H new ATOM 0 HA THR A 7 16.301 4.321 -7.691 1.00 0.00 H new ATOM 0 HB THR A 7 17.156 2.048 -5.878 1.00 0.00 H new ATOM 0 HG1 THR A 7 19.312 2.961 -6.274 1.00 0.00 H new ATOM 0 HG21 THR A 7 18.452 1.363 -7.848 1.00 0.00 H new ATOM 0 HG22 THR A 7 16.714 1.458 -8.217 1.00 0.00 H new ATOM 0 HG23 THR A 7 17.810 2.752 -8.757 1.00 0.00 H new ATOM 95 N SER A 8 14.347 2.772 -8.026 1.00 0.00 N ATOM 96 CA SER A 8 13.090 2.087 -8.234 1.00 0.00 C ATOM 97 C SER A 8 13.127 0.685 -7.601 1.00 0.00 C ATOM 98 O SER A 8 14.059 -0.091 -7.868 1.00 0.00 O ATOM 99 CB SER A 8 12.831 1.988 -9.738 1.00 0.00 C ATOM 100 OG SER A 8 12.978 3.269 -10.365 1.00 0.00 O ATOM 0 H SER A 8 14.807 3.062 -8.889 1.00 0.00 H new ATOM 0 HA SER A 8 12.285 2.646 -7.757 1.00 0.00 H new ATOM 0 HB2 SER A 8 13.526 1.277 -10.185 1.00 0.00 H new ATOM 0 HB3 SER A 8 11.826 1.605 -9.914 1.00 0.00 H new ATOM 0 HG SER A 8 12.810 3.184 -11.327 1.00 0.00 H new ATOM 106 N ASP A 9 12.168 0.416 -6.692 1.00 0.00 N ATOM 107 CA ASP A 9 11.987 -0.910 -6.023 1.00 0.00 C ATOM 108 C ASP A 9 13.024 -1.152 -4.904 1.00 0.00 C ATOM 109 O ASP A 9 12.988 -2.160 -4.208 1.00 0.00 O ATOM 110 CB ASP A 9 11.972 -2.059 -7.073 1.00 0.00 C ATOM 111 CG ASP A 9 11.675 -3.439 -6.516 1.00 0.00 C ATOM 112 OD1 ASP A 9 10.506 -3.740 -6.224 1.00 0.00 O ATOM 113 OD2 ASP A 9 12.612 -4.266 -6.394 1.00 0.00 O ATOM 0 H ASP A 9 11.486 1.112 -6.392 1.00 0.00 H new ATOM 0 HA ASP A 9 11.015 -0.899 -5.530 1.00 0.00 H new ATOM 0 HB2 ASP A 9 11.228 -1.824 -7.834 1.00 0.00 H new ATOM 0 HB3 ASP A 9 12.941 -2.087 -7.572 1.00 0.00 H new ATOM 118 N LEU A 10 13.892 -0.177 -4.678 1.00 0.00 N ATOM 119 CA LEU A 10 14.946 -0.290 -3.659 1.00 0.00 C ATOM 120 C LEU A 10 14.373 -0.364 -2.268 1.00 0.00 C ATOM 121 O LEU A 10 14.776 -1.204 -1.458 1.00 0.00 O ATOM 122 CB LEU A 10 15.890 0.916 -3.729 1.00 0.00 C ATOM 123 CG LEU A 10 16.802 1.147 -2.512 1.00 0.00 C ATOM 124 CD1 LEU A 10 17.802 0.025 -2.324 1.00 0.00 C ATOM 125 CD2 LEU A 10 17.479 2.497 -2.590 1.00 0.00 C ATOM 0 H LEU A 10 13.894 0.708 -5.185 1.00 0.00 H new ATOM 0 HA LEU A 10 15.490 -1.211 -3.868 1.00 0.00 H new ATOM 0 HB2 LEU A 10 16.520 0.805 -4.611 1.00 0.00 H new ATOM 0 HB3 LEU A 10 15.288 1.812 -3.879 1.00 0.00 H new ATOM 0 HG LEU A 10 16.167 1.145 -1.626 1.00 0.00 H new ATOM 0 HD11 LEU A 10 18.423 0.233 -1.453 1.00 0.00 H new ATOM 0 HD12 LEU A 10 17.271 -0.915 -2.174 1.00 0.00 H new ATOM 0 HD13 LEU A 10 18.433 -0.052 -3.209 1.00 0.00 H new ATOM 0 HD21 LEU A 10 18.118 2.635 -1.718 1.00 0.00 H new ATOM 0 HD22 LEU A 10 18.085 2.549 -3.495 1.00 0.00 H new ATOM 0 HD23 LEU A 10 16.723 3.282 -2.614 1.00 0.00 H new ATOM 137 N SER A 11 13.418 0.466 -2.005 1.00 0.00 N ATOM 138 CA SER A 11 12.839 0.527 -0.707 1.00 0.00 C ATOM 139 C SER A 11 11.722 -0.518 -0.634 1.00 0.00 C ATOM 140 O SER A 11 11.336 -0.976 0.457 1.00 0.00 O ATOM 141 CB SER A 11 12.304 1.957 -0.491 1.00 0.00 C ATOM 142 OG SER A 11 11.762 2.159 0.798 1.00 0.00 O ATOM 0 H SER A 11 13.020 1.117 -2.681 1.00 0.00 H new ATOM 0 HA SER A 11 13.564 0.308 0.077 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.113 2.669 -0.654 1.00 0.00 H new ATOM 0 HB3 SER A 11 11.538 2.168 -1.237 1.00 0.00 H new ATOM 0 HG SER A 11 11.589 1.291 1.220 1.00 0.00 H new ATOM 148 N LYS A 12 11.306 -0.964 -1.836 1.00 0.00 N ATOM 149 CA LYS A 12 10.265 -1.943 -2.049 1.00 0.00 C ATOM 150 C LYS A 12 9.071 -1.708 -1.154 1.00 0.00 C ATOM 151 O LYS A 12 8.770 -2.485 -0.235 1.00 0.00 O ATOM 152 CB LYS A 12 10.767 -3.360 -1.985 1.00 0.00 C ATOM 153 CG LYS A 12 9.751 -4.379 -2.471 1.00 0.00 C ATOM 154 CD LYS A 12 10.259 -5.776 -2.301 1.00 0.00 C ATOM 155 CE LYS A 12 9.282 -6.803 -2.863 1.00 0.00 C ATOM 156 NZ LYS A 12 7.948 -6.746 -2.215 1.00 0.00 N ATOM 0 H LYS A 12 11.713 -0.628 -2.709 1.00 0.00 H new ATOM 0 HA LYS A 12 9.920 -1.801 -3.073 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.673 -3.445 -2.586 1.00 0.00 H new ATOM 0 HB3 LYS A 12 11.043 -3.594 -0.957 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.819 -4.259 -1.918 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.524 -4.197 -3.522 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.222 -5.877 -2.802 1.00 0.00 H new ATOM 0 HD3 LYS A 12 10.428 -5.976 -1.243 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.167 -6.639 -3.935 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.700 -7.802 -2.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.377 -7.558 -2.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.062 -6.777 -1.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.469 -5.863 -2.484 1.00 0.00 H new ATOM 170 N GLN A 13 8.521 -0.574 -1.321 1.00 0.00 N ATOM 171 CA GLN A 13 7.355 -0.165 -0.603 1.00 0.00 C ATOM 172 C GLN A 13 6.200 -0.083 -1.559 1.00 0.00 C ATOM 173 O GLN A 13 6.404 0.137 -2.765 1.00 0.00 O ATOM 174 CB GLN A 13 7.558 1.172 0.123 1.00 0.00 C ATOM 175 CG GLN A 13 8.441 1.098 1.367 1.00 0.00 C ATOM 176 CD GLN A 13 8.464 2.411 2.140 1.00 0.00 C ATOM 177 OE1 GLN A 13 7.618 2.650 3.013 1.00 0.00 O ATOM 178 NE2 GLN A 13 9.443 3.235 1.898 1.00 0.00 N ATOM 0 H GLN A 13 8.868 0.126 -1.976 1.00 0.00 H new ATOM 0 HA GLN A 13 7.148 -0.906 0.169 1.00 0.00 H new ATOM 0 HB2 GLN A 13 7.997 1.885 -0.575 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.583 1.565 0.410 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.081 0.302 2.019 1.00 0.00 H new ATOM 0 HG3 GLN A 13 9.457 0.834 1.073 1.00 0.00 H new ATOM 0 HE21 GLN A 13 10.127 3.016 1.174 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.526 4.100 2.433 1.00 0.00 H new ATOM 187 N MET A 14 5.010 -0.291 -1.050 1.00 0.00 N ATOM 188 CA MET A 14 3.804 -0.234 -1.852 1.00 0.00 C ATOM 189 C MET A 14 3.657 1.151 -2.412 1.00 0.00 C ATOM 190 O MET A 14 3.881 2.134 -1.695 1.00 0.00 O ATOM 191 CB MET A 14 2.537 -0.556 -1.018 1.00 0.00 C ATOM 192 CG MET A 14 2.484 -1.944 -0.378 1.00 0.00 C ATOM 193 SD MET A 14 3.700 -2.192 0.942 1.00 0.00 S ATOM 194 CE MET A 14 3.145 -0.990 2.154 1.00 0.00 C ATOM 0 H MET A 14 4.846 -0.505 -0.066 1.00 0.00 H new ATOM 0 HA MET A 14 3.895 -0.978 -2.643 1.00 0.00 H new ATOM 0 HB2 MET A 14 2.449 0.189 -0.227 1.00 0.00 H new ATOM 0 HB3 MET A 14 1.665 -0.442 -1.662 1.00 0.00 H new ATOM 0 HG2 MET A 14 1.485 -2.109 0.026 1.00 0.00 H new ATOM 0 HG3 MET A 14 2.643 -2.696 -1.151 1.00 0.00 H new ATOM 0 HE1 MET A 14 3.558 -1.241 3.131 1.00 0.00 H new ATOM 0 HE2 MET A 14 3.483 0.004 1.862 1.00 0.00 H new ATOM 0 HE3 MET A 14 2.056 -1.002 2.206 1.00 0.00 H new ATOM 204 N GLU A 15 3.339 1.251 -3.680 1.00 0.00 N ATOM 205 CA GLU A 15 3.068 2.538 -4.280 1.00 0.00 C ATOM 206 C GLU A 15 1.656 2.925 -3.843 1.00 0.00 C ATOM 207 O GLU A 15 0.667 2.750 -4.568 1.00 0.00 O ATOM 208 CB GLU A 15 3.201 2.458 -5.798 1.00 0.00 C ATOM 209 CG GLU A 15 4.089 3.533 -6.395 1.00 0.00 C ATOM 210 CD GLU A 15 3.593 4.921 -6.125 1.00 0.00 C ATOM 211 OE1 GLU A 15 3.918 5.489 -5.084 1.00 0.00 O ATOM 212 OE2 GLU A 15 2.871 5.475 -6.977 1.00 0.00 O ATOM 0 H GLU A 15 3.261 0.458 -4.317 1.00 0.00 H new ATOM 0 HA GLU A 15 3.782 3.296 -3.957 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.600 1.480 -6.067 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.209 2.531 -6.244 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.097 3.429 -5.992 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.159 3.382 -7.472 1.00 0.00 H new ATOM 219 N GLU A 16 1.591 3.377 -2.632 1.00 0.00 N ATOM 220 CA GLU A 16 0.382 3.508 -1.895 1.00 0.00 C ATOM 221 C GLU A 16 -0.169 4.940 -1.913 1.00 0.00 C ATOM 222 O GLU A 16 0.497 5.908 -2.344 1.00 0.00 O ATOM 223 CB GLU A 16 0.694 3.012 -0.455 1.00 0.00 C ATOM 224 CG GLU A 16 -0.478 2.856 0.502 1.00 0.00 C ATOM 225 CD GLU A 16 -0.051 2.287 1.840 1.00 0.00 C ATOM 226 OE1 GLU A 16 0.500 3.035 2.670 1.00 0.00 O ATOM 227 OE2 GLU A 16 -0.275 1.094 2.091 1.00 0.00 O ATOM 0 H GLU A 16 2.415 3.677 -2.111 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.409 2.911 -2.348 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.196 2.048 -0.533 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.405 3.706 -0.006 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.951 3.826 0.656 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.227 2.203 0.054 1.00 0.00 H new ATOM 234 N GLU A 17 -1.404 5.043 -1.488 1.00 0.00 N ATOM 235 CA GLU A 17 -2.099 6.227 -1.311 1.00 0.00 C ATOM 236 C GLU A 17 -1.379 7.086 -0.307 1.00 0.00 C ATOM 237 O GLU A 17 -0.662 6.618 0.571 1.00 0.00 O ATOM 238 CB GLU A 17 -3.526 5.916 -0.851 1.00 0.00 C ATOM 239 CG GLU A 17 -3.577 5.046 0.402 1.00 0.00 C ATOM 240 CD GLU A 17 -4.967 4.723 0.840 1.00 0.00 C ATOM 241 OE1 GLU A 17 -5.611 5.594 1.474 1.00 0.00 O ATOM 242 OE2 GLU A 17 -5.444 3.593 0.586 1.00 0.00 O ATOM 0 H GLU A 17 -1.962 4.223 -1.248 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.154 6.774 -2.252 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.051 6.852 -0.658 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.059 5.412 -1.657 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.038 4.118 0.214 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.058 5.557 1.212 1.00 0.00 H new ATOM 249 N ALA A 18 -1.537 8.306 -0.534 1.00 0.00 N ATOM 250 CA ALA A 18 -0.934 9.446 0.188 1.00 0.00 C ATOM 251 C ALA A 18 0.595 9.502 0.052 1.00 0.00 C ATOM 252 O ALA A 18 1.208 10.428 0.526 1.00 0.00 O ATOM 253 CB ALA A 18 -1.338 9.475 1.670 1.00 0.00 C ATOM 0 H ALA A 18 -2.141 8.622 -1.293 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.338 10.336 -0.294 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.870 10.330 2.158 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.422 9.560 1.750 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.009 8.556 2.155 1.00 0.00 H new ATOM 259 N VAL A 19 1.175 8.601 -0.722 1.00 0.00 N ATOM 260 CA VAL A 19 2.590 8.685 -1.060 1.00 0.00 C ATOM 261 C VAL A 19 2.630 9.452 -2.349 1.00 0.00 C ATOM 262 O VAL A 19 3.426 10.369 -2.554 1.00 0.00 O ATOM 263 CB VAL A 19 3.226 7.287 -1.259 1.00 0.00 C ATOM 264 CG1 VAL A 19 4.716 7.405 -1.520 1.00 0.00 C ATOM 265 CG2 VAL A 19 2.969 6.404 -0.053 1.00 0.00 C ATOM 0 H VAL A 19 0.690 7.802 -1.130 1.00 0.00 H new ATOM 0 HA VAL A 19 3.156 9.161 -0.259 1.00 0.00 H new ATOM 0 HB VAL A 19 2.760 6.826 -2.130 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.141 6.411 -1.657 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.882 7.997 -2.420 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.197 7.892 -0.671 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.424 5.427 -0.214 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.403 6.865 0.834 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.895 6.285 0.088 1.00 0.00 H new ATOM 275 N ARG A 20 1.645 9.120 -3.171 1.00 0.00 N ATOM 276 CA ARG A 20 1.345 9.801 -4.412 1.00 0.00 C ATOM 277 C ARG A 20 0.817 11.204 -4.169 1.00 0.00 C ATOM 278 O ARG A 20 0.491 11.897 -5.085 1.00 0.00 O ATOM 279 CB ARG A 20 0.335 8.988 -5.216 1.00 0.00 C ATOM 280 CG ARG A 20 0.934 7.900 -6.091 1.00 0.00 C ATOM 281 CD ARG A 20 1.620 8.459 -7.357 1.00 0.00 C ATOM 282 NE ARG A 20 2.696 9.441 -7.088 1.00 0.00 N ATOM 283 CZ ARG A 20 3.996 9.132 -6.922 1.00 0.00 C ATOM 284 NH1 ARG A 20 4.367 7.871 -6.790 1.00 0.00 N ATOM 285 NH2 ARG A 20 4.912 10.095 -6.849 1.00 0.00 N ATOM 0 H ARG A 20 1.014 8.342 -2.981 1.00 0.00 H new ATOM 0 HA ARG A 20 2.272 9.893 -4.979 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.371 8.529 -4.524 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.235 9.669 -5.848 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.661 7.332 -5.510 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.149 7.204 -6.386 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.037 7.628 -7.926 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.865 8.929 -7.987 1.00 0.00 H new ATOM 0 HE ARG A 20 2.433 10.424 -7.024 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.668 7.129 -6.814 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.352 7.640 -6.664 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.631 11.073 -6.919 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.895 9.855 -6.723 1.00 0.00 H new ATOM 299 N CYS A 21 0.627 11.554 -2.929 1.00 0.00 N ATOM 300 CA CYS A 21 0.293 12.914 -2.563 1.00 0.00 C ATOM 301 C CYS A 21 1.495 13.594 -1.921 1.00 0.00 C ATOM 302 O CYS A 21 1.854 14.697 -2.277 1.00 0.00 O ATOM 303 CB CYS A 21 -0.924 12.967 -1.629 1.00 0.00 C ATOM 304 SG CYS A 21 -1.296 14.625 -0.943 1.00 0.00 S ATOM 0 H CYS A 21 0.697 10.912 -2.140 1.00 0.00 H new ATOM 0 HA CYS A 21 0.027 13.451 -3.473 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.798 12.610 -2.174 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.760 12.276 -0.802 1.00 0.00 H new ATOM 309 N PHE A 22 2.133 12.870 -1.018 1.00 0.00 N ATOM 310 CA PHE A 22 3.191 13.361 -0.146 1.00 0.00 C ATOM 311 C PHE A 22 4.327 14.093 -0.896 1.00 0.00 C ATOM 312 O PHE A 22 4.465 15.314 -0.784 1.00 0.00 O ATOM 313 CB PHE A 22 3.746 12.172 0.620 1.00 0.00 C ATOM 314 CG PHE A 22 4.507 12.502 1.848 1.00 0.00 C ATOM 315 CD1 PHE A 22 5.840 12.858 1.800 1.00 0.00 C ATOM 316 CD2 PHE A 22 3.872 12.444 3.064 1.00 0.00 C ATOM 317 CE1 PHE A 22 6.525 13.155 2.950 1.00 0.00 C ATOM 318 CE2 PHE A 22 4.536 12.735 4.219 1.00 0.00 C ATOM 319 CZ PHE A 22 5.872 13.094 4.172 1.00 0.00 C ATOM 0 H PHE A 22 1.921 11.884 -0.864 1.00 0.00 H new ATOM 0 HA PHE A 22 2.760 14.106 0.523 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.917 11.519 0.892 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.395 11.604 -0.046 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.348 12.903 0.848 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.830 12.163 3.106 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.567 13.435 2.904 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.021 12.686 5.167 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.404 13.326 5.083 1.00 0.00 H new ATOM 329 N ILE A 23 5.099 13.348 -1.687 1.00 0.00 N ATOM 330 CA ILE A 23 6.290 13.900 -2.367 1.00 0.00 C ATOM 331 C ILE A 23 5.875 14.939 -3.403 1.00 0.00 C ATOM 332 O ILE A 23 6.554 15.955 -3.616 1.00 0.00 O ATOM 333 CB ILE A 23 7.187 12.796 -3.056 1.00 0.00 C ATOM 334 CG1 ILE A 23 7.743 11.765 -2.054 1.00 0.00 C ATOM 335 CG2 ILE A 23 8.362 13.434 -3.783 1.00 0.00 C ATOM 336 CD1 ILE A 23 6.748 10.798 -1.466 1.00 0.00 C ATOM 0 H ILE A 23 4.928 12.361 -1.878 1.00 0.00 H new ATOM 0 HA ILE A 23 6.896 14.364 -1.589 1.00 0.00 H new ATOM 0 HB ILE A 23 6.534 12.278 -3.758 1.00 0.00 H new ATOM 0 HG12 ILE A 23 8.524 11.191 -2.553 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.218 12.306 -1.236 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.966 12.656 -4.250 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.990 14.114 -4.549 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.972 13.989 -3.071 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.258 10.125 -0.777 1.00 0.00 H new ATOM 0 HD12 ILE A 23 5.977 11.351 -0.929 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.288 10.218 -2.266 1.00 0.00 H new ATOM 348 N GLU A 24 4.752 14.674 -4.013 1.00 0.00 N ATOM 349 CA GLU A 24 4.149 15.550 -5.010 1.00 0.00 C ATOM 350 C GLU A 24 3.887 16.918 -4.379 1.00 0.00 C ATOM 351 O GLU A 24 4.326 17.950 -4.872 1.00 0.00 O ATOM 352 CB GLU A 24 2.803 14.983 -5.440 1.00 0.00 C ATOM 353 CG GLU A 24 2.810 13.540 -5.874 1.00 0.00 C ATOM 354 CD GLU A 24 3.543 13.287 -7.151 1.00 0.00 C ATOM 355 OE1 GLU A 24 3.001 13.602 -8.224 1.00 0.00 O ATOM 356 OE2 GLU A 24 4.643 12.721 -7.125 1.00 0.00 O ATOM 0 H GLU A 24 4.211 13.828 -3.835 1.00 0.00 H new ATOM 0 HA GLU A 24 4.822 15.633 -5.864 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.103 15.091 -4.612 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.420 15.588 -6.262 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.260 12.937 -5.085 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.780 13.201 -5.986 1.00 0.00 H new ATOM 363 N CYS A 25 3.211 16.890 -3.260 1.00 0.00 N ATOM 364 CA CYS A 25 2.796 18.083 -2.546 1.00 0.00 C ATOM 365 C CYS A 25 3.974 18.878 -2.050 1.00 0.00 C ATOM 366 O CYS A 25 3.907 20.116 -1.963 1.00 0.00 O ATOM 367 CB CYS A 25 1.885 17.715 -1.391 1.00 0.00 C ATOM 368 SG CYS A 25 1.418 19.108 -0.316 1.00 0.00 S ATOM 0 H CYS A 25 2.925 16.023 -2.805 1.00 0.00 H new ATOM 0 HA CYS A 25 2.248 18.712 -3.248 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.978 17.263 -1.792 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.379 16.956 -0.785 1.00 0.00 H new ATOM 373 N LEU A 26 5.071 18.189 -1.768 1.00 0.00 N ATOM 374 CA LEU A 26 6.284 18.828 -1.283 1.00 0.00 C ATOM 375 C LEU A 26 6.829 19.884 -2.262 1.00 0.00 C ATOM 376 O LEU A 26 7.523 20.808 -1.846 1.00 0.00 O ATOM 377 CB LEU A 26 7.361 17.787 -0.957 1.00 0.00 C ATOM 378 CG LEU A 26 7.063 16.831 0.210 1.00 0.00 C ATOM 379 CD1 LEU A 26 8.209 15.861 0.403 1.00 0.00 C ATOM 380 CD2 LEU A 26 6.806 17.599 1.499 1.00 0.00 C ATOM 0 H LEU A 26 5.144 17.177 -1.869 1.00 0.00 H new ATOM 0 HA LEU A 26 6.014 19.352 -0.366 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.538 17.189 -1.851 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.289 18.314 -0.737 1.00 0.00 H new ATOM 0 HG LEU A 26 6.161 16.271 -0.038 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.983 15.191 1.233 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.349 15.277 -0.507 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.122 16.415 0.622 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.598 16.896 2.306 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.686 18.191 1.751 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.950 18.260 1.364 1.00 0.00 H new ATOM 392 N LYS A 27 6.479 19.779 -3.545 1.00 0.00 N ATOM 393 CA LYS A 27 6.973 20.761 -4.520 1.00 0.00 C ATOM 394 C LYS A 27 5.978 21.892 -4.715 1.00 0.00 C ATOM 395 O LYS A 27 6.262 22.890 -5.399 1.00 0.00 O ATOM 396 CB LYS A 27 7.312 20.124 -5.862 1.00 0.00 C ATOM 397 CG LYS A 27 6.147 19.532 -6.609 1.00 0.00 C ATOM 398 CD LYS A 27 6.597 18.927 -7.912 1.00 0.00 C ATOM 399 CE LYS A 27 5.434 18.312 -8.655 1.00 0.00 C ATOM 400 NZ LYS A 27 5.852 17.738 -9.944 1.00 0.00 N ATOM 0 H LYS A 27 5.876 19.051 -3.928 1.00 0.00 H new ATOM 0 HA LYS A 27 7.894 21.171 -4.106 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.782 20.877 -6.494 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.052 19.341 -5.697 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.666 18.770 -5.996 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.402 20.304 -6.800 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.064 19.693 -8.531 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.354 18.166 -7.721 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.980 17.534 -8.041 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.670 19.070 -8.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.027 17.326 -10.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.262 18.485 -10.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.563 16.997 -9.780 1.00 0.00 H new ATOM 414 N GLY A 28 4.823 21.731 -4.132 1.00 0.00 N ATOM 415 CA GLY A 28 3.816 22.740 -4.207 1.00 0.00 C ATOM 416 C GLY A 28 2.709 22.407 -5.158 1.00 0.00 C ATOM 417 O GLY A 28 2.409 23.185 -6.066 1.00 0.00 O ATOM 0 H GLY A 28 4.559 20.903 -3.597 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.396 22.898 -3.214 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.276 23.680 -4.512 1.00 0.00 H new ATOM 421 N ILE A 29 2.122 21.258 -4.994 1.00 0.00 N ATOM 422 CA ILE A 29 0.987 20.902 -5.735 1.00 0.00 C ATOM 423 C ILE A 29 -0.062 20.545 -4.741 1.00 0.00 C ATOM 424 O ILE A 29 0.191 19.813 -3.781 1.00 0.00 O ATOM 425 CB ILE A 29 1.193 19.777 -6.846 1.00 0.00 C ATOM 426 CG1 ILE A 29 1.470 18.362 -6.302 1.00 0.00 C ATOM 427 CG2 ILE A 29 2.268 20.171 -7.833 1.00 0.00 C ATOM 428 CD1 ILE A 29 0.225 17.571 -5.913 1.00 0.00 C ATOM 0 H ILE A 29 2.434 20.548 -4.332 1.00 0.00 H new ATOM 0 HA ILE A 29 0.698 21.754 -6.351 1.00 0.00 H new ATOM 0 HB ILE A 29 0.228 19.716 -7.349 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.020 17.799 -7.056 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.119 18.444 -5.430 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.385 19.384 -8.578 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.984 21.100 -8.328 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.211 20.314 -7.306 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.519 16.589 -5.542 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.317 18.106 -5.134 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.417 17.452 -6.785 1.00 0.00 H new ATOM 440 N GLY A 30 -1.105 21.217 -4.865 1.00 0.00 N ATOM 441 CA GLY A 30 -2.291 20.979 -4.078 1.00 0.00 C ATOM 442 C GLY A 30 -3.034 19.688 -4.440 1.00 0.00 C ATOM 443 O GLY A 30 -2.442 18.619 -4.582 1.00 0.00 O ATOM 0 H GLY A 30 -1.200 21.984 -5.530 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.014 20.943 -3.025 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.970 21.823 -4.200 1.00 0.00 H new ATOM 447 N HIS A 31 -4.332 19.793 -4.598 1.00 0.00 N ATOM 448 CA HIS A 31 -5.172 18.631 -4.859 1.00 0.00 C ATOM 449 C HIS A 31 -5.050 18.172 -6.311 1.00 0.00 C ATOM 450 O HIS A 31 -5.825 18.587 -7.182 1.00 0.00 O ATOM 451 CB HIS A 31 -6.658 18.890 -4.541 1.00 0.00 C ATOM 452 CG HIS A 31 -6.979 19.360 -3.151 1.00 0.00 C ATOM 453 ND1 HIS A 31 -6.922 18.568 -2.024 1.00 0.00 N ATOM 454 CD2 HIS A 31 -7.409 20.568 -2.730 1.00 0.00 C ATOM 455 CE1 HIS A 31 -7.322 19.299 -0.976 1.00 0.00 C ATOM 456 NE2 HIS A 31 -7.629 20.526 -1.353 1.00 0.00 N ATOM 0 H HIS A 31 -4.840 20.676 -4.551 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.809 17.848 -4.193 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.032 19.632 -5.246 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.211 17.969 -4.725 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -6.626 17.592 -1.994 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.559 21.432 -3.360 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -7.385 18.935 0.039 1.00 0.00 H new ATOM 464 N LYS A 32 -4.044 17.385 -6.592 1.00 0.00 N ATOM 465 CA LYS A 32 -3.870 16.829 -7.926 1.00 0.00 C ATOM 466 C LYS A 32 -4.340 15.369 -7.952 1.00 0.00 C ATOM 467 O LYS A 32 -4.575 14.784 -9.015 1.00 0.00 O ATOM 468 CB LYS A 32 -2.402 16.953 -8.365 1.00 0.00 C ATOM 469 CG LYS A 32 -2.130 16.510 -9.794 1.00 0.00 C ATOM 470 CD LYS A 32 -0.675 16.698 -10.176 1.00 0.00 C ATOM 471 CE LYS A 32 -0.403 16.198 -11.590 1.00 0.00 C ATOM 472 NZ LYS A 32 -0.547 14.724 -11.707 1.00 0.00 N ATOM 0 H LYS A 32 -3.328 17.109 -5.920 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.479 17.392 -8.633 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.090 17.991 -8.255 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.783 16.361 -7.691 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.403 15.461 -9.907 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.761 17.079 -10.477 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.412 17.753 -10.105 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.040 16.163 -9.470 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.090 16.684 -12.283 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.605 16.487 -11.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.175 14.411 -12.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.015 14.261 -10.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.552 14.466 -11.634 1.00 0.00 H new ATOM 486 N TYR A 33 -4.509 14.806 -6.785 1.00 0.00 N ATOM 487 CA TYR A 33 -4.903 13.418 -6.640 1.00 0.00 C ATOM 488 C TYR A 33 -6.091 13.355 -5.705 1.00 0.00 C ATOM 489 O TYR A 33 -6.168 14.168 -4.777 1.00 0.00 O ATOM 490 CB TYR A 33 -3.735 12.578 -6.074 1.00 0.00 C ATOM 491 CG TYR A 33 -2.495 12.546 -6.948 1.00 0.00 C ATOM 492 CD1 TYR A 33 -1.578 13.590 -6.920 1.00 0.00 C ATOM 493 CD2 TYR A 33 -2.243 11.479 -7.798 1.00 0.00 C ATOM 494 CE1 TYR A 33 -0.457 13.576 -7.710 1.00 0.00 C ATOM 495 CE2 TYR A 33 -1.115 11.457 -8.594 1.00 0.00 C ATOM 496 CZ TYR A 33 -0.228 12.509 -8.545 1.00 0.00 C ATOM 497 OH TYR A 33 0.891 12.494 -9.329 1.00 0.00 O ATOM 0 H TYR A 33 -4.378 15.295 -5.899 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.170 13.008 -7.614 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.463 12.972 -5.095 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.081 11.556 -5.921 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.752 14.429 -6.263 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.939 10.654 -7.838 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.242 14.399 -7.676 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.930 10.620 -9.251 1.00 0.00 H new ATOM 0 HH TYR A 33 1.673 12.729 -8.787 1.00 0.00 H new ATOM 507 N PRO A 34 -7.020 12.397 -5.920 1.00 0.00 N ATOM 508 CA PRO A 34 -8.255 12.253 -5.113 1.00 0.00 C ATOM 509 C PRO A 34 -7.984 12.226 -3.600 1.00 0.00 C ATOM 510 O PRO A 34 -8.632 12.924 -2.821 1.00 0.00 O ATOM 511 CB PRO A 34 -8.834 10.893 -5.576 1.00 0.00 C ATOM 512 CG PRO A 34 -7.771 10.261 -6.418 1.00 0.00 C ATOM 513 CD PRO A 34 -6.967 11.383 -6.988 1.00 0.00 C ATOM 0 HA PRO A 34 -8.928 13.098 -5.262 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.082 10.263 -4.722 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -9.752 11.033 -6.146 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.145 9.598 -5.821 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -8.211 9.656 -7.211 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.944 11.078 -7.206 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -7.394 11.754 -7.920 1.00 0.00 H new ATOM 521 N PHE A 35 -6.976 11.477 -3.228 1.00 0.00 N ATOM 522 CA PHE A 35 -6.578 11.261 -1.839 1.00 0.00 C ATOM 523 C PHE A 35 -5.553 12.281 -1.372 1.00 0.00 C ATOM 524 O PHE A 35 -4.964 12.143 -0.299 1.00 0.00 O ATOM 525 CB PHE A 35 -5.989 9.850 -1.710 1.00 0.00 C ATOM 526 CG PHE A 35 -4.987 9.538 -2.784 1.00 0.00 C ATOM 527 CD1 PHE A 35 -3.659 9.891 -2.652 1.00 0.00 C ATOM 528 CD2 PHE A 35 -5.397 8.919 -3.944 1.00 0.00 C ATOM 529 CE1 PHE A 35 -2.763 9.624 -3.659 1.00 0.00 C ATOM 530 CE2 PHE A 35 -4.520 8.654 -4.949 1.00 0.00 C ATOM 531 CZ PHE A 35 -3.196 9.003 -4.816 1.00 0.00 C ATOM 0 H PHE A 35 -6.385 10.981 -3.895 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.461 11.374 -1.210 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -5.513 9.747 -0.735 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.797 9.119 -1.749 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.322 10.381 -1.750 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.434 8.639 -4.058 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.724 9.898 -3.547 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.863 8.170 -5.851 1.00 0.00 H new ATOM 0 HZ PHE A 35 -2.497 8.793 -5.612 1.00 0.00 H new ATOM 541 N CYS A 36 -5.320 13.284 -2.155 1.00 0.00 N ATOM 542 CA CYS A 36 -4.327 14.237 -1.789 1.00 0.00 C ATOM 543 C CYS A 36 -4.948 15.403 -1.063 1.00 0.00 C ATOM 544 O CYS A 36 -5.589 16.260 -1.658 1.00 0.00 O ATOM 545 CB CYS A 36 -3.489 14.683 -2.979 1.00 0.00 C ATOM 546 SG CYS A 36 -2.048 15.671 -2.511 1.00 0.00 S ATOM 0 H CYS A 36 -5.796 13.462 -3.039 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.638 13.747 -1.102 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.154 13.803 -3.529 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.114 15.264 -3.657 1.00 0.00 H new ATOM 551 N HIS A 37 -4.799 15.378 0.234 1.00 0.00 N ATOM 552 CA HIS A 37 -5.307 16.410 1.128 1.00 0.00 C ATOM 553 C HIS A 37 -4.222 17.420 1.485 1.00 0.00 C ATOM 554 O HIS A 37 -4.480 18.406 2.177 1.00 0.00 O ATOM 555 CB HIS A 37 -5.893 15.759 2.403 1.00 0.00 C ATOM 556 CG HIS A 37 -5.006 14.694 3.020 1.00 0.00 C ATOM 557 ND1 HIS A 37 -5.236 13.345 2.880 1.00 0.00 N ATOM 558 CD2 HIS A 37 -3.870 14.800 3.751 1.00 0.00 C ATOM 559 CE1 HIS A 37 -4.265 12.679 3.503 1.00 0.00 C ATOM 560 NE2 HIS A 37 -3.402 13.519 4.054 1.00 0.00 N ATOM 0 H HIS A 37 -4.311 14.626 0.720 1.00 0.00 H new ATOM 0 HA HIS A 37 -6.099 16.952 0.611 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -6.076 16.537 3.144 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -6.859 15.316 2.160 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -3.402 15.726 4.051 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -4.192 11.603 3.552 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -2.567 13.280 4.589 1.00 0.00 H new ATOM 568 N CYS A 38 -3.025 17.179 1.001 1.00 0.00 N ATOM 569 CA CYS A 38 -1.898 18.044 1.289 1.00 0.00 C ATOM 570 C CYS A 38 -2.007 19.313 0.444 1.00 0.00 C ATOM 571 O CYS A 38 -2.517 19.274 -0.678 1.00 0.00 O ATOM 572 CB CYS A 38 -0.581 17.299 1.023 1.00 0.00 C ATOM 573 SG CYS A 38 0.933 18.225 1.436 1.00 0.00 S ATOM 0 H CYS A 38 -2.803 16.385 0.401 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.908 18.330 2.341 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.586 16.370 1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.544 17.025 -0.031 1.00 0.00 H new ATOM 578 N ARG A 39 -1.574 20.423 0.988 1.00 0.00 N ATOM 579 CA ARG A 39 -1.690 21.717 0.340 1.00 0.00 C ATOM 580 C ARG A 39 -0.321 22.324 0.073 1.00 0.00 C ATOM 581 O ARG A 39 0.657 22.019 0.776 1.00 0.00 O ATOM 582 CB ARG A 39 -2.527 22.647 1.221 1.00 0.00 C ATOM 583 CG ARG A 39 -3.972 22.194 1.372 1.00 0.00 C ATOM 584 CD ARG A 39 -4.709 22.975 2.431 1.00 0.00 C ATOM 585 NE ARG A 39 -4.186 22.677 3.763 1.00 0.00 N ATOM 586 CZ ARG A 39 -4.681 23.131 4.911 1.00 0.00 C ATOM 587 NH1 ARG A 39 -5.731 23.942 4.919 1.00 0.00 N ATOM 588 NH2 ARG A 39 -4.134 22.745 6.053 1.00 0.00 N ATOM 0 H ARG A 39 -1.125 20.460 1.903 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.183 21.586 -0.623 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -2.069 22.711 2.208 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.511 23.651 0.796 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.487 22.305 0.418 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -3.994 21.134 1.625 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.616 24.042 2.231 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -5.771 22.734 2.392 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.370 22.067 3.817 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -6.166 24.222 4.040 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -6.104 24.285 5.804 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -3.340 22.105 6.047 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -4.507 23.088 6.938 1.00 0.00 H new TER 602 ARG A 39