USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 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 50 HIS HE2 : A 50 HIS NE2 : A 84 ZNZN :(H bumps) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0.0256 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -9.31! C(o=-9.3!,f=-11!) USER MOD Single : A 41 SER OG : rot -120:sc= -0.0134 USER MOD Single : A 45 SER OG : rot 180:sc= -0.102 USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot -81:sc= -0.499 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 HIS : no HE2:sc= -1.21 K(o=-1.2,f=-2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 29 7.111 -9.220 10.065 1.00 0.00 N ATOM 2 CA GLU A 29 7.128 -8.195 8.985 1.00 0.00 C ATOM 3 C GLU A 29 6.322 -8.702 7.787 1.00 0.00 C ATOM 4 O GLU A 29 6.830 -8.826 6.691 1.00 0.00 O ATOM 5 CB GLU A 29 8.573 -7.933 8.552 1.00 0.00 C ATOM 6 CG GLU A 29 9.226 -6.952 9.526 1.00 0.00 C ATOM 7 CD GLU A 29 9.000 -5.520 9.039 1.00 0.00 C ATOM 8 OE1 GLU A 29 7.942 -5.264 8.486 1.00 0.00 O ATOM 9 OE2 GLU A 29 9.887 -4.704 9.225 1.00 0.00 O ATOM 0 HA GLU A 29 6.686 -7.270 9.356 1.00 0.00 H new ATOM 0 HB2 GLU A 29 9.133 -8.868 8.531 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.593 -7.526 7.541 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.804 -7.079 10.523 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.294 -7.157 9.603 1.00 0.00 H new ATOM 18 N LYS A 30 5.066 -8.997 7.990 1.00 0.00 N ATOM 19 CA LYS A 30 4.228 -9.497 6.864 1.00 0.00 C ATOM 20 C LYS A 30 4.015 -8.374 5.847 1.00 0.00 C ATOM 21 O LYS A 30 3.983 -7.209 6.193 1.00 0.00 O ATOM 22 CB LYS A 30 2.872 -9.958 7.405 1.00 0.00 C ATOM 23 CG LYS A 30 2.941 -11.446 7.751 1.00 0.00 C ATOM 24 CD LYS A 30 3.975 -11.669 8.857 1.00 0.00 C ATOM 25 CE LYS A 30 3.390 -12.595 9.925 1.00 0.00 C ATOM 26 NZ LYS A 30 4.279 -12.598 11.120 1.00 0.00 N ATOM 0 H LYS A 30 4.585 -8.913 8.886 1.00 0.00 H new ATOM 0 HA LYS A 30 4.732 -10.334 6.380 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.606 -9.380 8.290 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.093 -9.782 6.663 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.963 -11.799 8.077 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.210 -12.023 6.866 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.882 -12.106 8.439 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.257 -10.715 9.303 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.390 -12.261 10.203 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.290 -13.606 9.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.882 -13.227 11.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.224 -12.936 10.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.352 -11.633 11.501 1.00 0.00 H new ATOM 40 N PRO A 31 3.871 -8.726 4.598 1.00 0.00 N ATOM 41 CA PRO A 31 3.657 -7.740 3.499 1.00 0.00 C ATOM 42 C PRO A 31 2.251 -7.131 3.534 1.00 0.00 C ATOM 43 O PRO A 31 1.280 -7.803 3.820 1.00 0.00 O ATOM 44 CB PRO A 31 3.854 -8.564 2.226 1.00 0.00 C ATOM 45 CG PRO A 31 3.557 -9.975 2.613 1.00 0.00 C ATOM 46 CD PRO A 31 3.898 -10.109 4.098 1.00 0.00 C ATOM 0 HA PRO A 31 4.338 -6.893 3.576 1.00 0.00 H new ATOM 0 HB2 PRO A 31 3.187 -8.226 1.433 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.872 -8.467 1.849 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.508 -10.212 2.435 1.00 0.00 H new ATOM 0 HG3 PRO A 31 4.147 -10.671 2.017 1.00 0.00 H new ATOM 0 HD2 PRO A 31 3.174 -10.735 4.618 1.00 0.00 H new ATOM 0 HD3 PRO A 31 4.877 -10.566 4.243 1.00 0.00 H new ATOM 54 N PHE A 32 2.137 -5.864 3.244 1.00 0.00 N ATOM 55 CA PHE A 32 0.796 -5.211 3.260 1.00 0.00 C ATOM 56 C PHE A 32 0.331 -4.960 1.823 1.00 0.00 C ATOM 57 O PHE A 32 0.759 -4.024 1.177 1.00 0.00 O ATOM 58 CB PHE A 32 0.890 -3.876 4.003 1.00 0.00 C ATOM 59 CG PHE A 32 0.248 -4.007 5.365 1.00 0.00 C ATOM 60 CD1 PHE A 32 -1.114 -4.316 5.470 1.00 0.00 C ATOM 61 CD2 PHE A 32 1.014 -3.818 6.522 1.00 0.00 C ATOM 62 CE1 PHE A 32 -1.709 -4.437 6.732 1.00 0.00 C ATOM 63 CE2 PHE A 32 0.419 -3.938 7.784 1.00 0.00 C ATOM 64 CZ PHE A 32 -0.942 -4.247 7.889 1.00 0.00 C ATOM 0 H PHE A 32 2.914 -5.252 2.996 1.00 0.00 H new ATOM 0 HA PHE A 32 0.082 -5.862 3.765 1.00 0.00 H new ATOM 0 HB2 PHE A 32 1.934 -3.580 4.109 1.00 0.00 H new ATOM 0 HB3 PHE A 32 0.393 -3.093 3.429 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.705 -4.461 4.578 1.00 0.00 H new ATOM 0 HD2 PHE A 32 2.064 -3.580 6.441 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.759 -4.677 6.813 1.00 0.00 H new ATOM 0 HE2 PHE A 32 1.010 -3.792 8.676 1.00 0.00 H new ATOM 0 HZ PHE A 32 -1.401 -4.339 8.862 1.00 0.00 H new ATOM 74 N SER A 33 -0.545 -5.786 1.317 1.00 0.00 N ATOM 75 CA SER A 33 -1.037 -5.589 -0.076 1.00 0.00 C ATOM 76 C SER A 33 -2.343 -4.792 -0.045 1.00 0.00 C ATOM 77 O SER A 33 -3.085 -4.837 0.916 1.00 0.00 O ATOM 78 CB SER A 33 -1.286 -6.951 -0.725 1.00 0.00 C ATOM 79 OG SER A 33 -0.762 -7.973 0.113 1.00 0.00 O ATOM 0 H SER A 33 -0.941 -6.588 1.808 1.00 0.00 H new ATOM 0 HA SER A 33 -0.291 -5.043 -0.653 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.354 -7.103 -0.879 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.813 -6.991 -1.706 1.00 0.00 H new ATOM 0 HG SER A 33 -0.921 -8.848 -0.299 1.00 0.00 H new ATOM 85 N CYS A 34 -2.630 -4.060 -1.087 1.00 0.00 N ATOM 86 CA CYS A 34 -3.888 -3.259 -1.110 1.00 0.00 C ATOM 87 C CYS A 34 -5.074 -4.177 -1.416 1.00 0.00 C ATOM 88 O CYS A 34 -4.929 -5.377 -1.532 1.00 0.00 O ATOM 89 CB CYS A 34 -3.789 -2.182 -2.191 1.00 0.00 C ATOM 90 SG CYS A 34 -5.211 -1.067 -2.062 1.00 0.00 S ATOM 0 H CYS A 34 -2.049 -3.982 -1.922 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.033 -2.787 -0.138 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.861 -1.621 -2.077 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.763 -2.643 -3.178 1.00 0.00 H new ATOM 95 N SER A 35 -6.247 -3.619 -1.547 1.00 0.00 N ATOM 96 CA SER A 35 -7.442 -4.458 -1.846 1.00 0.00 C ATOM 97 C SER A 35 -7.638 -4.541 -3.360 1.00 0.00 C ATOM 98 O SER A 35 -7.398 -5.563 -3.972 1.00 0.00 O ATOM 99 CB SER A 35 -8.679 -3.830 -1.205 1.00 0.00 C ATOM 100 OG SER A 35 -9.818 -4.627 -1.503 1.00 0.00 O ATOM 0 H SER A 35 -6.429 -2.619 -1.460 1.00 0.00 H new ATOM 0 HA SER A 35 -7.294 -5.460 -1.443 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.545 -3.755 -0.126 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.822 -2.816 -1.579 1.00 0.00 H new ATOM 0 HG SER A 35 -10.613 -4.228 -1.092 1.00 0.00 H new ATOM 106 N LEU A 36 -8.073 -3.473 -3.972 1.00 0.00 N ATOM 107 CA LEU A 36 -8.282 -3.492 -5.447 1.00 0.00 C ATOM 108 C LEU A 36 -7.124 -2.765 -6.132 1.00 0.00 C ATOM 109 O LEU A 36 -7.160 -1.566 -6.324 1.00 0.00 O ATOM 110 CB LEU A 36 -9.598 -2.794 -5.788 1.00 0.00 C ATOM 111 CG LEU A 36 -9.908 -2.993 -7.273 1.00 0.00 C ATOM 112 CD1 LEU A 36 -11.399 -2.758 -7.520 1.00 0.00 C ATOM 113 CD2 LEU A 36 -9.092 -2.000 -8.106 1.00 0.00 C ATOM 0 H LEU A 36 -8.293 -2.589 -3.514 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.322 -4.524 -5.795 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -10.406 -3.199 -5.179 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.529 -1.731 -5.559 1.00 0.00 H new ATOM 0 HG LEU A 36 -9.647 -4.011 -7.563 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -11.619 -2.900 -8.578 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -11.982 -3.466 -6.930 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -11.660 -1.741 -7.228 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -9.314 -2.143 -9.163 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -9.351 -0.982 -7.815 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -8.029 -2.167 -7.933 1.00 0.00 H new ATOM 125 N CYS A 37 -6.102 -3.486 -6.501 1.00 0.00 N ATOM 126 CA CYS A 37 -4.931 -2.855 -7.174 1.00 0.00 C ATOM 127 C CYS A 37 -3.674 -3.673 -6.869 1.00 0.00 C ATOM 128 O CYS A 37 -3.009 -3.454 -5.875 1.00 0.00 O ATOM 129 CB CYS A 37 -4.736 -1.426 -6.658 1.00 0.00 C ATOM 130 SG CYS A 37 -5.111 -1.364 -4.888 1.00 0.00 S ATOM 0 H CYS A 37 -6.027 -4.494 -6.364 1.00 0.00 H new ATOM 0 HA CYS A 37 -5.109 -2.828 -8.249 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.711 -1.101 -6.834 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.385 -0.740 -7.202 1.00 0.00 H new ATOM 135 N PRO A 38 -3.355 -4.612 -7.717 1.00 0.00 N ATOM 136 CA PRO A 38 -2.160 -5.484 -7.541 1.00 0.00 C ATOM 137 C PRO A 38 -0.906 -4.684 -7.176 1.00 0.00 C ATOM 138 O PRO A 38 -0.066 -4.412 -8.011 1.00 0.00 O ATOM 139 CB PRO A 38 -1.994 -6.151 -8.906 1.00 0.00 C ATOM 140 CG PRO A 38 -3.359 -6.156 -9.511 1.00 0.00 C ATOM 141 CD PRO A 38 -4.100 -4.945 -8.942 1.00 0.00 C ATOM 0 HA PRO A 38 -2.292 -6.193 -6.724 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.289 -5.601 -9.530 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -1.605 -7.164 -8.804 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -3.300 -6.097 -10.598 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -3.885 -7.080 -9.270 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -4.103 -4.113 -9.646 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -5.141 -5.181 -8.724 1.00 0.00 H new ATOM 149 N GLN A 39 -0.773 -4.305 -5.934 1.00 0.00 N ATOM 150 CA GLN A 39 0.427 -3.525 -5.516 1.00 0.00 C ATOM 151 C GLN A 39 0.730 -3.807 -4.044 1.00 0.00 C ATOM 152 O GLN A 39 -0.163 -3.942 -3.229 1.00 0.00 O ATOM 153 CB GLN A 39 0.157 -2.030 -5.708 1.00 0.00 C ATOM 154 CG GLN A 39 -0.523 -1.465 -4.459 1.00 0.00 C ATOM 155 CD GLN A 39 -0.974 -0.028 -4.729 1.00 0.00 C ATOM 156 OE1 GLN A 39 -2.092 0.202 -5.144 1.00 0.00 O ATOM 157 NE2 GLN A 39 -0.143 0.955 -4.509 1.00 0.00 N ATOM 0 H GLN A 39 -1.443 -4.502 -5.191 1.00 0.00 H new ATOM 0 HA GLN A 39 1.282 -3.819 -6.124 1.00 0.00 H new ATOM 0 HB2 GLN A 39 1.092 -1.503 -5.895 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -0.477 -1.874 -6.581 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.380 -2.082 -4.188 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.166 -1.489 -3.615 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.796 0.761 -4.160 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -0.433 1.917 -4.686 1.00 0.00 H new ATOM 166 N ARG A 40 1.984 -3.903 -3.695 1.00 0.00 N ATOM 167 CA ARG A 40 2.342 -4.182 -2.276 1.00 0.00 C ATOM 168 C ARG A 40 3.299 -3.101 -1.766 1.00 0.00 C ATOM 169 O ARG A 40 4.275 -2.767 -2.408 1.00 0.00 O ATOM 170 CB ARG A 40 3.024 -5.548 -2.184 1.00 0.00 C ATOM 171 CG ARG A 40 2.039 -6.638 -2.612 1.00 0.00 C ATOM 172 CD ARG A 40 2.803 -7.794 -3.262 1.00 0.00 C ATOM 173 NE ARG A 40 4.153 -7.911 -2.640 1.00 0.00 N ATOM 174 CZ ARG A 40 5.217 -7.547 -3.306 1.00 0.00 C ATOM 175 NH1 ARG A 40 5.104 -7.069 -4.516 1.00 0.00 N ATOM 176 NH2 ARG A 40 6.396 -7.657 -2.758 1.00 0.00 N ATOM 0 H ARG A 40 2.775 -3.800 -4.331 1.00 0.00 H new ATOM 0 HA ARG A 40 1.438 -4.182 -1.667 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.907 -5.570 -2.822 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.363 -5.729 -1.164 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.481 -6.998 -1.748 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.311 -6.230 -3.313 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.251 -8.725 -3.136 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.899 -7.623 -4.334 1.00 0.00 H new ATOM 0 HE ARG A 40 4.246 -8.276 -1.692 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.183 -6.979 -4.945 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.937 -6.786 -5.032 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.486 -8.027 -1.812 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.228 -7.374 -3.276 1.00 0.00 H new ATOM 190 N SER A 41 3.026 -2.555 -0.612 1.00 0.00 N ATOM 191 CA SER A 41 3.918 -1.499 -0.057 1.00 0.00 C ATOM 192 C SER A 41 4.652 -2.051 1.167 1.00 0.00 C ATOM 193 O SER A 41 4.149 -2.903 1.873 1.00 0.00 O ATOM 194 CB SER A 41 3.079 -0.289 0.355 1.00 0.00 C ATOM 195 OG SER A 41 1.826 -0.337 -0.315 1.00 0.00 O ATOM 0 H SER A 41 2.223 -2.795 -0.030 1.00 0.00 H new ATOM 0 HA SER A 41 4.643 -1.197 -0.813 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.928 -0.287 1.434 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.603 0.634 0.105 1.00 0.00 H new ATOM 0 HG SER A 41 1.719 0.466 -0.867 1.00 0.00 H new ATOM 201 N ARG A 42 5.839 -1.574 1.425 1.00 0.00 N ATOM 202 CA ARG A 42 6.602 -2.075 2.603 1.00 0.00 C ATOM 203 C ARG A 42 6.261 -1.229 3.831 1.00 0.00 C ATOM 204 O ARG A 42 6.472 -1.639 4.956 1.00 0.00 O ATOM 205 CB ARG A 42 8.102 -1.979 2.317 1.00 0.00 C ATOM 206 CG ARG A 42 8.887 -2.513 3.518 1.00 0.00 C ATOM 207 CD ARG A 42 9.655 -1.367 4.176 1.00 0.00 C ATOM 208 NE ARG A 42 10.521 -0.703 3.163 1.00 0.00 N ATOM 209 CZ ARG A 42 11.541 0.016 3.546 1.00 0.00 C ATOM 210 NH1 ARG A 42 11.801 0.154 4.817 1.00 0.00 N ATOM 211 NH2 ARG A 42 12.300 0.598 2.658 1.00 0.00 N ATOM 0 H ARG A 42 6.313 -0.860 0.872 1.00 0.00 H new ATOM 0 HA ARG A 42 6.334 -3.114 2.794 1.00 0.00 H new ATOM 0 HB2 ARG A 42 8.350 -2.552 1.423 1.00 0.00 H new ATOM 0 HB3 ARG A 42 8.380 -0.944 2.119 1.00 0.00 H new ATOM 0 HG2 ARG A 42 8.206 -2.969 4.237 1.00 0.00 H new ATOM 0 HG3 ARG A 42 9.579 -3.291 3.197 1.00 0.00 H new ATOM 0 HD2 ARG A 42 8.958 -0.646 4.603 1.00 0.00 H new ATOM 0 HD3 ARG A 42 10.263 -1.747 4.997 1.00 0.00 H new ATOM 0 HE ARG A 42 10.317 -0.810 2.169 1.00 0.00 H new ATOM 0 HH11 ARG A 42 11.207 -0.300 5.511 1.00 0.00 H new ATOM 0 HH12 ARG A 42 12.598 0.716 5.116 1.00 0.00 H new ATOM 0 HH21 ARG A 42 12.096 0.491 1.664 1.00 0.00 H new ATOM 0 HH22 ARG A 42 13.097 1.160 2.958 1.00 0.00 H new ATOM 225 N ASP A 43 5.734 -0.053 3.627 1.00 0.00 N ATOM 226 CA ASP A 43 5.380 0.816 4.784 1.00 0.00 C ATOM 227 C ASP A 43 4.064 1.540 4.493 1.00 0.00 C ATOM 228 O ASP A 43 3.785 1.912 3.371 1.00 0.00 O ATOM 229 CB ASP A 43 6.491 1.846 5.007 1.00 0.00 C ATOM 230 CG ASP A 43 6.809 1.939 6.499 1.00 0.00 C ATOM 231 OD1 ASP A 43 5.978 2.449 7.232 1.00 0.00 O ATOM 232 OD2 ASP A 43 7.879 1.498 6.885 1.00 0.00 O ATOM 0 H ASP A 43 5.533 0.343 2.709 1.00 0.00 H new ATOM 0 HA ASP A 43 5.268 0.203 5.679 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.384 1.559 4.451 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.180 2.820 4.629 1.00 0.00 H new ATOM 237 N PHE A 44 3.254 1.742 5.495 1.00 0.00 N ATOM 238 CA PHE A 44 1.957 2.441 5.272 1.00 0.00 C ATOM 239 C PHE A 44 2.217 3.825 4.674 1.00 0.00 C ATOM 240 O PHE A 44 1.460 4.309 3.857 1.00 0.00 O ATOM 241 CB PHE A 44 1.221 2.592 6.604 1.00 0.00 C ATOM 242 CG PHE A 44 -0.256 2.761 6.343 1.00 0.00 C ATOM 243 CD1 PHE A 44 -0.976 1.741 5.708 1.00 0.00 C ATOM 244 CD2 PHE A 44 -0.907 3.936 6.736 1.00 0.00 C ATOM 245 CE1 PHE A 44 -2.346 1.898 5.464 1.00 0.00 C ATOM 246 CE2 PHE A 44 -2.277 4.094 6.493 1.00 0.00 C ATOM 247 CZ PHE A 44 -2.996 3.075 5.858 1.00 0.00 C ATOM 0 H PHE A 44 3.433 1.454 6.457 1.00 0.00 H new ATOM 0 HA PHE A 44 1.346 1.857 4.584 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.393 1.716 7.229 1.00 0.00 H new ATOM 0 HB3 PHE A 44 1.606 3.453 7.150 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.474 0.833 5.407 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -0.352 4.722 7.227 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -2.901 1.113 4.973 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.778 5.002 6.795 1.00 0.00 H new ATOM 0 HZ PHE A 44 -4.053 3.196 5.671 1.00 0.00 H new ATOM 257 N SER A 45 3.284 4.466 5.072 1.00 0.00 N ATOM 258 CA SER A 45 3.585 5.817 4.519 1.00 0.00 C ATOM 259 C SER A 45 3.490 5.768 2.994 1.00 0.00 C ATOM 260 O SER A 45 2.992 6.679 2.362 1.00 0.00 O ATOM 261 CB SER A 45 4.996 6.236 4.931 1.00 0.00 C ATOM 262 OG SER A 45 5.919 5.822 3.933 1.00 0.00 O ATOM 0 H SER A 45 3.957 4.114 5.753 1.00 0.00 H new ATOM 0 HA SER A 45 2.868 6.540 4.908 1.00 0.00 H new ATOM 0 HB2 SER A 45 5.043 7.317 5.060 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.255 5.788 5.890 1.00 0.00 H new ATOM 0 HG SER A 45 6.825 6.091 4.193 1.00 0.00 H new ATOM 268 N ALA A 46 3.957 4.706 2.398 1.00 0.00 N ATOM 269 CA ALA A 46 3.888 4.593 0.915 1.00 0.00 C ATOM 270 C ALA A 46 2.524 4.024 0.520 1.00 0.00 C ATOM 271 O ALA A 46 2.017 4.286 -0.552 1.00 0.00 O ATOM 272 CB ALA A 46 4.994 3.659 0.420 1.00 0.00 C ATOM 0 H ALA A 46 4.384 3.911 2.875 1.00 0.00 H new ATOM 0 HA ALA A 46 4.021 5.577 0.465 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.942 3.577 -0.666 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.965 4.061 0.708 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.863 2.673 0.865 1.00 0.00 H new ATOM 278 N MET A 47 1.924 3.251 1.384 1.00 0.00 N ATOM 279 CA MET A 47 0.592 2.671 1.063 1.00 0.00 C ATOM 280 C MET A 47 -0.454 3.785 1.068 1.00 0.00 C ATOM 281 O MET A 47 -1.454 3.716 0.381 1.00 0.00 O ATOM 282 CB MET A 47 0.223 1.618 2.111 1.00 0.00 C ATOM 283 CG MET A 47 -0.855 0.691 1.546 1.00 0.00 C ATOM 284 SD MET A 47 -1.582 -0.280 2.889 1.00 0.00 S ATOM 285 CE MET A 47 -2.860 -1.103 1.907 1.00 0.00 C ATOM 0 H MET A 47 2.300 2.997 2.298 1.00 0.00 H new ATOM 0 HA MET A 47 0.625 2.202 0.080 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.105 1.041 2.388 1.00 0.00 H new ATOM 0 HB3 MET A 47 -0.138 2.103 3.018 1.00 0.00 H new ATOM 0 HG2 MET A 47 -1.627 1.276 1.047 1.00 0.00 H new ATOM 0 HG3 MET A 47 -0.423 0.028 0.796 1.00 0.00 H new ATOM 0 HE1 MET A 47 -3.442 -1.765 2.548 1.00 0.00 H new ATOM 0 HE2 MET A 47 -3.518 -0.355 1.466 1.00 0.00 H new ATOM 0 HE3 MET A 47 -2.391 -1.686 1.114 1.00 0.00 H new ATOM 295 N THR A 48 -0.230 4.818 1.835 1.00 0.00 N ATOM 296 CA THR A 48 -1.209 5.938 1.878 1.00 0.00 C ATOM 297 C THR A 48 -1.216 6.650 0.526 1.00 0.00 C ATOM 298 O THR A 48 -2.251 6.844 -0.079 1.00 0.00 O ATOM 299 CB THR A 48 -0.812 6.931 2.970 1.00 0.00 C ATOM 300 OG1 THR A 48 0.561 7.267 2.827 1.00 0.00 O ATOM 301 CG2 THR A 48 -1.046 6.304 4.345 1.00 0.00 C ATOM 0 H THR A 48 0.589 4.933 2.433 1.00 0.00 H new ATOM 0 HA THR A 48 -2.202 5.543 2.095 1.00 0.00 H new ATOM 0 HB THR A 48 -1.418 7.832 2.878 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.114 6.560 3.221 1.00 0.00 H new ATOM 0 HG21 THR A 48 -0.762 7.014 5.122 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.100 6.049 4.454 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.443 5.401 4.441 1.00 0.00 H new ATOM 309 N LYS A 49 -0.065 7.031 0.040 1.00 0.00 N ATOM 310 CA LYS A 49 -0.012 7.718 -1.278 1.00 0.00 C ATOM 311 C LYS A 49 -0.738 6.852 -2.300 1.00 0.00 C ATOM 312 O LYS A 49 -1.447 7.339 -3.158 1.00 0.00 O ATOM 313 CB LYS A 49 1.444 7.898 -1.708 1.00 0.00 C ATOM 314 CG LYS A 49 2.096 8.992 -0.861 1.00 0.00 C ATOM 315 CD LYS A 49 2.822 9.981 -1.776 1.00 0.00 C ATOM 316 CE LYS A 49 3.308 11.176 -0.954 1.00 0.00 C ATOM 317 NZ LYS A 49 3.166 12.421 -1.759 1.00 0.00 N ATOM 0 H LYS A 49 0.836 6.896 0.498 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.485 8.698 -1.207 1.00 0.00 H new ATOM 0 HB2 LYS A 49 1.987 6.960 -1.591 1.00 0.00 H new ATOM 0 HB3 LYS A 49 1.492 8.164 -2.764 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.339 9.512 -0.274 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.799 8.550 -0.155 1.00 0.00 H new ATOM 0 HD2 LYS A 49 3.667 9.492 -2.260 1.00 0.00 H new ATOM 0 HD3 LYS A 49 2.153 10.319 -2.567 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.730 11.257 -0.033 1.00 0.00 H new ATOM 0 HE3 LYS A 49 4.349 11.033 -0.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.496 13.234 -1.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 3.736 12.341 -2.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.167 12.558 -2.013 1.00 0.00 H new ATOM 331 N HIS A 50 -0.568 5.564 -2.205 1.00 0.00 N ATOM 332 CA HIS A 50 -1.249 4.652 -3.158 1.00 0.00 C ATOM 333 C HIS A 50 -2.750 4.945 -3.148 1.00 0.00 C ATOM 334 O HIS A 50 -3.391 4.981 -4.179 1.00 0.00 O ATOM 335 CB HIS A 50 -1.008 3.201 -2.733 1.00 0.00 C ATOM 336 CG HIS A 50 -2.200 2.370 -3.116 1.00 0.00 C ATOM 337 ND1 HIS A 50 -3.060 2.749 -4.132 1.00 0.00 N ATOM 338 CD2 HIS A 50 -2.699 1.192 -2.621 1.00 0.00 C ATOM 339 CE1 HIS A 50 -4.025 1.820 -4.215 1.00 0.00 C ATOM 340 NE2 HIS A 50 -3.853 0.845 -3.317 1.00 0.00 N ATOM 0 H HIS A 50 0.015 5.104 -1.506 1.00 0.00 H new ATOM 0 HA HIS A 50 -0.853 4.806 -4.162 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -0.110 2.813 -3.213 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -0.843 3.147 -1.657 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -2.976 3.583 -4.713 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.263 0.621 -1.815 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.841 1.856 -4.921 1.00 0.00 H new ATOM 348 N LEU A 51 -3.320 5.158 -1.993 1.00 0.00 N ATOM 349 CA LEU A 51 -4.778 5.451 -1.938 1.00 0.00 C ATOM 350 C LEU A 51 -5.017 6.867 -2.461 1.00 0.00 C ATOM 351 O LEU A 51 -5.959 7.123 -3.184 1.00 0.00 O ATOM 352 CB LEU A 51 -5.276 5.340 -0.495 1.00 0.00 C ATOM 353 CG LEU A 51 -4.334 4.441 0.306 1.00 0.00 C ATOM 354 CD1 LEU A 51 -4.878 4.269 1.725 1.00 0.00 C ATOM 355 CD2 LEU A 51 -4.239 3.072 -0.370 1.00 0.00 C ATOM 0 H LEU A 51 -2.842 5.142 -1.092 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.321 4.734 -2.553 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.325 6.329 -0.040 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.286 4.931 -0.479 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.345 4.897 0.347 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.207 3.628 2.297 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -4.948 5.243 2.208 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -5.867 3.813 1.683 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.567 2.430 0.200 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.229 2.617 -0.411 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.853 3.192 -1.382 1.00 0.00 H new ATOM 367 N ARG A 52 -4.158 7.786 -2.114 1.00 0.00 N ATOM 368 CA ARG A 52 -4.323 9.181 -2.605 1.00 0.00 C ATOM 369 C ARG A 52 -3.954 9.223 -4.087 1.00 0.00 C ATOM 370 O ARG A 52 -4.286 10.150 -4.799 1.00 0.00 O ATOM 371 CB ARG A 52 -3.400 10.114 -1.818 1.00 0.00 C ATOM 372 CG ARG A 52 -3.863 11.561 -1.993 1.00 0.00 C ATOM 373 CD ARG A 52 -4.762 11.955 -0.819 1.00 0.00 C ATOM 374 NE ARG A 52 -3.943 12.051 0.421 1.00 0.00 N ATOM 375 CZ ARG A 52 -3.056 12.999 0.546 1.00 0.00 C ATOM 376 NH1 ARG A 52 -2.886 13.865 -0.417 1.00 0.00 N ATOM 377 NH2 ARG A 52 -2.337 13.082 1.632 1.00 0.00 N ATOM 0 H ARG A 52 -3.350 7.630 -1.512 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.355 9.505 -2.469 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -3.408 9.844 -0.762 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -2.373 10.005 -2.167 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -3.001 12.226 -2.044 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -4.405 11.669 -2.932 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -5.247 12.910 -1.022 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -5.553 11.217 -0.689 1.00 0.00 H new ATOM 0 HE ARG A 52 -4.076 11.375 1.173 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -3.447 13.800 -1.266 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -2.192 14.607 -0.320 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -2.469 12.405 2.384 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -1.643 13.824 1.729 1.00 0.00 H new ATOM 391 N THR A 53 -3.272 8.213 -4.557 1.00 0.00 N ATOM 392 CA THR A 53 -2.878 8.172 -5.993 1.00 0.00 C ATOM 393 C THR A 53 -3.788 7.189 -6.734 1.00 0.00 C ATOM 394 O THR A 53 -3.723 7.055 -7.939 1.00 0.00 O ATOM 395 CB THR A 53 -1.421 7.711 -6.111 1.00 0.00 C ATOM 396 OG1 THR A 53 -0.802 8.382 -7.200 1.00 0.00 O ATOM 397 CG2 THR A 53 -1.374 6.199 -6.350 1.00 0.00 C ATOM 0 H THR A 53 -2.970 7.411 -4.004 1.00 0.00 H new ATOM 0 HA THR A 53 -2.977 9.165 -6.430 1.00 0.00 H new ATOM 0 HB THR A 53 -0.892 7.945 -5.187 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.130 8.090 -7.277 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.336 5.876 -6.433 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.849 5.684 -5.515 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.904 5.960 -7.272 1.00 0.00 H new ATOM 405 N HIS A 54 -4.633 6.500 -6.016 1.00 0.00 N ATOM 406 CA HIS A 54 -5.547 5.520 -6.670 1.00 0.00 C ATOM 407 C HIS A 54 -5.949 6.036 -8.054 1.00 0.00 C ATOM 408 O HIS A 54 -6.041 7.227 -8.281 1.00 0.00 O ATOM 409 CB HIS A 54 -6.799 5.338 -5.807 1.00 0.00 C ATOM 410 CG HIS A 54 -6.949 3.887 -5.438 1.00 0.00 C ATOM 411 ND1 HIS A 54 -6.964 2.881 -6.391 1.00 0.00 N ATOM 412 CD2 HIS A 54 -7.091 3.257 -4.226 1.00 0.00 C ATOM 413 CE1 HIS A 54 -7.112 1.710 -5.744 1.00 0.00 C ATOM 414 NE2 HIS A 54 -7.195 1.882 -4.422 1.00 0.00 N ATOM 0 H HIS A 54 -4.730 6.574 -5.003 1.00 0.00 H new ATOM 0 HA HIS A 54 -5.036 4.563 -6.777 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -6.724 5.947 -4.906 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -7.680 5.679 -6.350 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -6.878 3.005 -7.400 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -7.118 3.752 -3.267 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -7.158 0.749 -6.234 1.00 0.00 H new ATOM 422 N GLY A 55 -6.190 5.149 -8.980 1.00 0.00 N ATOM 423 CA GLY A 55 -6.586 5.588 -10.348 1.00 0.00 C ATOM 424 C GLY A 55 -5.548 5.104 -11.361 1.00 0.00 C ATOM 425 O GLY A 55 -5.944 4.494 -12.341 1.00 0.00 O ATOM 426 OXT GLY A 55 -4.374 5.352 -11.142 1.00 0.00 O ATOM 0 H GLY A 55 -6.130 4.139 -8.849 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -7.568 5.188 -10.599 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.665 6.675 -10.384 1.00 0.00 H new TER 430 GLY A 55 HETATM 431 ZN ZN A 84 -5.839 0.518 -3.685 1.00 0.00 ZN