USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 281 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 13 ASN : amide:sc= -0.0761 X(o=-0.12,f=-0.24) USER MOD Set 1.2: A 15 GLN : amide:sc= -0.0403 X(o=-0.12,f=-0.024) USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.0163 K(o=-0.016,f=-1.1) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= -0.0128 USER MOD Single : A 20 SER OG : rot -46:sc= 0.0681 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot -160:sc=-0.00718 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 117:sc= -0.228 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.316 K(o=-0.32,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 4.875 12.379 0.315 1.00 0.00 N ATOM 2 CA GLU A 1 5.252 11.252 1.221 1.00 0.00 C ATOM 3 C GLU A 1 4.497 9.975 0.830 1.00 0.00 C ATOM 4 O GLU A 1 3.280 9.934 0.843 1.00 0.00 O ATOM 5 CB GLU A 1 4.846 11.711 2.627 1.00 0.00 C ATOM 6 CG GLU A 1 5.107 10.588 3.642 1.00 0.00 C ATOM 7 CD GLU A 1 6.607 10.278 3.708 1.00 0.00 C ATOM 8 OE1 GLU A 1 7.328 11.057 4.309 1.00 0.00 O ATOM 9 OE2 GLU A 1 7.007 9.264 3.159 1.00 0.00 O ATOM 0 H1 GLU A 1 5.394 13.236 0.593 1.00 0.00 H new ATOM 0 H2 GLU A 1 5.115 12.131 -0.666 1.00 0.00 H new ATOM 0 H3 GLU A 1 3.853 12.555 0.387 1.00 0.00 H new ATOM 0 HA GLU A 1 6.315 11.019 1.162 1.00 0.00 H new ATOM 0 HB2 GLU A 1 5.410 12.602 2.905 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.791 11.985 2.639 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.745 10.885 4.626 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.555 9.693 3.356 1.00 0.00 H new ATOM 18 N CYS A 2 5.214 8.934 0.490 1.00 0.00 N ATOM 19 CA CYS A 2 4.549 7.652 0.102 1.00 0.00 C ATOM 20 C CYS A 2 4.027 6.925 1.349 1.00 0.00 C ATOM 21 O CYS A 2 4.445 7.199 2.460 1.00 0.00 O ATOM 22 CB CYS A 2 5.641 6.831 -0.594 1.00 0.00 C ATOM 23 SG CYS A 2 6.876 6.291 0.617 1.00 0.00 S ATOM 0 H CYS A 2 6.234 8.916 0.464 1.00 0.00 H new ATOM 0 HA CYS A 2 3.689 7.812 -0.549 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.199 5.965 -1.086 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.118 7.429 -1.370 1.00 0.00 H new ATOM 28 N LEU A 3 3.119 5.999 1.173 1.00 0.00 N ATOM 29 CA LEU A 3 2.572 5.249 2.343 1.00 0.00 C ATOM 30 C LEU A 3 3.400 3.984 2.574 1.00 0.00 C ATOM 31 O LEU A 3 3.477 3.119 1.721 1.00 0.00 O ATOM 32 CB LEU A 3 1.131 4.883 1.965 1.00 0.00 C ATOM 33 CG LEU A 3 0.245 6.131 2.010 1.00 0.00 C ATOM 34 CD1 LEU A 3 -1.093 5.833 1.328 1.00 0.00 C ATOM 35 CD2 LEU A 3 -0.005 6.525 3.468 1.00 0.00 C ATOM 0 H LEU A 3 2.733 5.730 0.268 1.00 0.00 H new ATOM 0 HA LEU A 3 2.605 5.837 3.260 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.108 4.446 0.967 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.746 4.129 2.652 1.00 0.00 H new ATOM 0 HG LEU A 3 0.744 6.949 1.491 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.724 6.721 1.360 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.917 5.550 0.290 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.592 5.015 1.848 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.636 7.413 3.502 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.504 5.706 3.986 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.946 6.737 3.956 1.00 0.00 H new ATOM 47 N GLU A 4 4.023 3.871 3.718 1.00 0.00 N ATOM 48 CA GLU A 4 4.851 2.660 4.005 1.00 0.00 C ATOM 49 C GLU A 4 3.949 1.459 4.310 1.00 0.00 C ATOM 50 O GLU A 4 2.743 1.536 4.199 1.00 0.00 O ATOM 51 CB GLU A 4 5.689 3.032 5.231 1.00 0.00 C ATOM 52 CG GLU A 4 7.008 3.659 4.773 1.00 0.00 C ATOM 53 CD GLU A 4 6.904 5.183 4.852 1.00 0.00 C ATOM 54 OE1 GLU A 4 7.205 5.725 5.903 1.00 0.00 O ATOM 55 OE2 GLU A 4 6.524 5.784 3.862 1.00 0.00 O ATOM 0 H GLU A 4 3.995 4.564 4.466 1.00 0.00 H new ATOM 0 HA GLU A 4 5.475 2.377 3.157 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.140 3.732 5.862 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.885 2.145 5.834 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.827 3.307 5.400 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.234 3.352 3.752 1.00 0.00 H new ATOM 62 N ILE A 5 4.530 0.350 4.687 1.00 0.00 N ATOM 63 CA ILE A 5 3.715 -0.867 4.997 1.00 0.00 C ATOM 64 C ILE A 5 2.751 -0.598 6.164 1.00 0.00 C ATOM 65 O ILE A 5 3.003 0.242 7.009 1.00 0.00 O ATOM 66 CB ILE A 5 4.741 -1.947 5.372 1.00 0.00 C ATOM 67 CG1 ILE A 5 4.030 -3.292 5.560 1.00 0.00 C ATOM 68 CG2 ILE A 5 5.458 -1.565 6.673 1.00 0.00 C ATOM 69 CD1 ILE A 5 3.586 -3.835 4.201 1.00 0.00 C ATOM 0 H ILE A 5 5.537 0.232 4.795 1.00 0.00 H new ATOM 0 HA ILE A 5 3.095 -1.169 4.153 1.00 0.00 H new ATOM 0 HB ILE A 5 5.474 -2.029 4.570 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.699 -4.003 6.046 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.166 -3.169 6.213 1.00 0.00 H new ATOM 0 HG21 ILE A 5 6.183 -2.338 6.929 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.973 -0.614 6.539 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.728 -1.472 7.477 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.081 -4.791 4.339 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.902 -3.127 3.732 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.458 -3.974 3.562 1.00 0.00 H new ATOM 81 N PHE A 6 1.648 -1.314 6.206 1.00 0.00 N ATOM 82 CA PHE A 6 0.643 -1.132 7.306 1.00 0.00 C ATOM 83 C PHE A 6 0.133 0.317 7.356 1.00 0.00 C ATOM 84 O PHE A 6 -0.138 0.851 8.416 1.00 0.00 O ATOM 85 CB PHE A 6 1.381 -1.496 8.603 1.00 0.00 C ATOM 86 CG PHE A 6 1.672 -2.980 8.627 1.00 0.00 C ATOM 87 CD1 PHE A 6 0.619 -3.904 8.559 1.00 0.00 C ATOM 88 CD2 PHE A 6 2.994 -3.433 8.713 1.00 0.00 C ATOM 89 CE1 PHE A 6 0.890 -5.278 8.582 1.00 0.00 C ATOM 90 CE2 PHE A 6 3.263 -4.807 8.736 1.00 0.00 C ATOM 91 CZ PHE A 6 2.211 -5.729 8.669 1.00 0.00 C ATOM 0 H PHE A 6 1.400 -2.024 5.517 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.235 -1.759 7.151 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.311 -0.932 8.673 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.775 -1.221 9.466 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.401 -3.556 8.489 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.806 -2.723 8.762 1.00 0.00 H new ATOM 0 HE1 PHE A 6 0.079 -5.989 8.533 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.283 -5.156 8.805 1.00 0.00 H new ATOM 0 HZ PHE A 6 2.420 -6.788 8.685 1.00 0.00 H new ATOM 101 N LYS A 7 -0.011 0.950 6.218 1.00 0.00 N ATOM 102 CA LYS A 7 -0.516 2.357 6.198 1.00 0.00 C ATOM 103 C LYS A 7 -1.873 2.410 5.491 1.00 0.00 C ATOM 104 O LYS A 7 -1.989 2.055 4.334 1.00 0.00 O ATOM 105 CB LYS A 7 0.529 3.150 5.411 1.00 0.00 C ATOM 106 CG LYS A 7 1.724 3.468 6.314 1.00 0.00 C ATOM 107 CD LYS A 7 1.843 4.984 6.494 1.00 0.00 C ATOM 108 CE LYS A 7 1.657 5.345 7.972 1.00 0.00 C ATOM 109 NZ LYS A 7 0.228 5.757 8.100 1.00 0.00 N ATOM 0 H LYS A 7 0.199 0.553 5.302 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.656 2.761 7.201 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.858 2.576 4.545 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.090 4.074 5.034 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.599 2.985 7.283 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.640 3.071 5.876 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.818 5.326 6.146 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.092 5.492 5.888 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.880 4.494 8.616 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.327 6.152 8.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.029 6.018 9.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.045 6.573 7.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.388 4.967 7.820 1.00 0.00 H new ATOM 123 N ALA A 8 -2.901 2.847 6.183 1.00 0.00 N ATOM 124 CA ALA A 8 -4.261 2.923 5.557 1.00 0.00 C ATOM 125 C ALA A 8 -4.190 3.660 4.214 1.00 0.00 C ATOM 126 O ALA A 8 -3.738 4.789 4.137 1.00 0.00 O ATOM 127 CB ALA A 8 -5.124 3.702 6.553 1.00 0.00 C ATOM 0 H ALA A 8 -2.856 3.154 7.155 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.672 1.934 5.354 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.136 3.797 6.161 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.152 3.170 7.504 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.699 4.694 6.705 1.00 0.00 H new ATOM 133 N CYS A 9 -4.621 3.022 3.155 1.00 0.00 N ATOM 134 CA CYS A 9 -4.569 3.672 1.812 1.00 0.00 C ATOM 135 C CYS A 9 -5.869 3.420 1.041 1.00 0.00 C ATOM 136 O CYS A 9 -6.545 2.429 1.247 1.00 0.00 O ATOM 137 CB CYS A 9 -3.386 3.012 1.104 1.00 0.00 C ATOM 138 SG CYS A 9 -3.206 3.711 -0.555 1.00 0.00 S ATOM 0 H CYS A 9 -5.007 2.078 3.164 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.454 4.754 1.882 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.472 3.169 1.677 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.541 1.935 1.041 1.00 0.00 H new ATOM 143 N ASN A 10 -6.220 4.315 0.151 1.00 0.00 N ATOM 144 CA ASN A 10 -7.475 4.138 -0.639 1.00 0.00 C ATOM 145 C ASN A 10 -7.197 3.322 -1.907 1.00 0.00 C ATOM 146 O ASN A 10 -6.128 3.413 -2.484 1.00 0.00 O ATOM 147 CB ASN A 10 -7.932 5.556 -0.996 1.00 0.00 C ATOM 148 CG ASN A 10 -8.614 6.196 0.216 1.00 0.00 C ATOM 149 OD1 ASN A 10 -8.033 6.278 1.282 1.00 0.00 O ATOM 150 ND2 ASN A 10 -9.831 6.655 0.098 1.00 0.00 N ATOM 0 H ASN A 10 -5.691 5.161 -0.062 1.00 0.00 H new ATOM 0 HA ASN A 10 -8.238 3.598 -0.079 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -7.077 6.158 -1.305 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.621 5.525 -1.840 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -10.295 7.082 0.900 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -10.318 6.586 -0.796 1.00 0.00 H new ATOM 157 N PRO A 11 -8.179 2.545 -2.299 1.00 0.00 N ATOM 158 CA PRO A 11 -8.050 1.698 -3.514 1.00 0.00 C ATOM 159 C PRO A 11 -8.101 2.559 -4.786 1.00 0.00 C ATOM 160 O PRO A 11 -7.524 2.211 -5.799 1.00 0.00 O ATOM 161 CB PRO A 11 -9.257 0.766 -3.431 1.00 0.00 C ATOM 162 CG PRO A 11 -10.261 1.502 -2.602 1.00 0.00 C ATOM 163 CD PRO A 11 -9.492 2.388 -1.658 1.00 0.00 C ATOM 0 HA PRO A 11 -7.104 1.158 -3.560 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.652 0.543 -4.422 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.989 -0.186 -2.973 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -10.922 2.095 -3.234 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -10.890 0.804 -2.049 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -9.987 3.350 -1.523 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -9.402 1.935 -0.671 1.00 0.00 H new ATOM 171 N SER A 12 -8.783 3.681 -4.738 1.00 0.00 N ATOM 172 CA SER A 12 -8.866 4.565 -5.941 1.00 0.00 C ATOM 173 C SER A 12 -7.565 5.359 -6.104 1.00 0.00 C ATOM 174 O SER A 12 -7.042 5.487 -7.196 1.00 0.00 O ATOM 175 CB SER A 12 -10.038 5.510 -5.669 1.00 0.00 C ATOM 176 OG SER A 12 -11.257 4.788 -5.779 1.00 0.00 O ATOM 0 H SER A 12 -9.284 4.020 -3.917 1.00 0.00 H new ATOM 0 HA SER A 12 -9.011 3.995 -6.859 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.947 5.944 -4.673 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.026 6.337 -6.379 1.00 0.00 H new ATOM 0 HG SER A 12 -12.010 5.390 -5.604 1.00 0.00 H new ATOM 182 N ASN A 13 -7.040 5.890 -5.025 1.00 0.00 N ATOM 183 CA ASN A 13 -5.772 6.673 -5.113 1.00 0.00 C ATOM 184 C ASN A 13 -4.629 5.905 -4.435 1.00 0.00 C ATOM 185 O ASN A 13 -4.368 6.068 -3.257 1.00 0.00 O ATOM 186 CB ASN A 13 -6.063 7.990 -4.381 1.00 0.00 C ATOM 187 CG ASN A 13 -5.371 9.148 -5.109 1.00 0.00 C ATOM 188 OD1 ASN A 13 -5.504 9.295 -6.309 1.00 0.00 O ATOM 189 ND2 ASN A 13 -4.634 9.984 -4.429 1.00 0.00 N ATOM 0 H ASN A 13 -7.437 5.813 -4.088 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.462 6.849 -6.143 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.138 8.164 -4.339 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.709 7.931 -3.352 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.171 10.759 -4.904 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.521 9.862 -3.423 1.00 0.00 H new ATOM 196 N ASP A 14 -3.947 5.066 -5.177 1.00 0.00 N ATOM 197 CA ASP A 14 -2.817 4.282 -4.590 1.00 0.00 C ATOM 198 C ASP A 14 -1.635 5.211 -4.287 1.00 0.00 C ATOM 199 O ASP A 14 -1.013 5.749 -5.184 1.00 0.00 O ATOM 200 CB ASP A 14 -2.437 3.255 -5.665 1.00 0.00 C ATOM 201 CG ASP A 14 -1.349 2.319 -5.127 1.00 0.00 C ATOM 202 OD1 ASP A 14 -0.190 2.702 -5.167 1.00 0.00 O ATOM 203 OD2 ASP A 14 -1.692 1.235 -4.687 1.00 0.00 O ATOM 0 H ASP A 14 -4.125 4.891 -6.166 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.092 3.799 -3.652 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.315 2.678 -5.956 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.080 3.766 -6.559 1.00 0.00 H new ATOM 208 N GLN A 15 -1.327 5.404 -3.029 1.00 0.00 N ATOM 209 CA GLN A 15 -0.191 6.300 -2.659 1.00 0.00 C ATOM 210 C GLN A 15 0.848 5.536 -1.826 1.00 0.00 C ATOM 211 O GLN A 15 1.442 6.080 -0.915 1.00 0.00 O ATOM 212 CB GLN A 15 -0.835 7.420 -1.838 1.00 0.00 C ATOM 213 CG GLN A 15 -1.246 8.562 -2.771 1.00 0.00 C ATOM 214 CD GLN A 15 -1.853 9.702 -1.950 1.00 0.00 C ATOM 215 OE1 GLN A 15 -1.232 10.730 -1.764 1.00 0.00 O ATOM 216 NE2 GLN A 15 -3.051 9.564 -1.450 1.00 0.00 N ATOM 0 H GLN A 15 -1.815 4.978 -2.241 1.00 0.00 H new ATOM 0 HA GLN A 15 0.338 6.684 -3.531 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.706 7.040 -1.304 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.135 7.784 -1.086 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.380 8.921 -3.326 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.968 8.204 -3.505 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.572 8.701 -1.606 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.466 10.319 -0.903 1.00 0.00 H new ATOM 225 N CYS A 16 1.078 4.282 -2.137 1.00 0.00 N ATOM 226 CA CYS A 16 2.083 3.487 -1.367 1.00 0.00 C ATOM 227 C CYS A 16 3.490 3.731 -1.919 1.00 0.00 C ATOM 228 O CYS A 16 3.658 4.270 -2.998 1.00 0.00 O ATOM 229 CB CYS A 16 1.677 2.026 -1.559 1.00 0.00 C ATOM 230 SG CYS A 16 0.579 1.526 -0.211 1.00 0.00 S ATOM 0 H CYS A 16 0.613 3.776 -2.891 1.00 0.00 H new ATOM 0 HA CYS A 16 2.103 3.766 -0.313 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.175 1.900 -2.518 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.562 1.390 -1.577 1.00 0.00 H new ATOM 235 N CYS A 17 4.502 3.339 -1.186 1.00 0.00 N ATOM 236 CA CYS A 17 5.902 3.550 -1.663 1.00 0.00 C ATOM 237 C CYS A 17 6.285 2.474 -2.687 1.00 0.00 C ATOM 238 O CYS A 17 6.467 1.319 -2.350 1.00 0.00 O ATOM 239 CB CYS A 17 6.772 3.444 -0.407 1.00 0.00 C ATOM 240 SG CYS A 17 7.914 4.848 -0.344 1.00 0.00 S ATOM 0 H CYS A 17 4.419 2.882 -0.278 1.00 0.00 H new ATOM 0 HA CYS A 17 6.028 4.512 -2.161 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.144 3.432 0.484 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.330 2.508 -0.416 1.00 0.00 H new ATOM 245 N LYS A 18 6.408 2.850 -3.937 1.00 0.00 N ATOM 246 CA LYS A 18 6.782 1.856 -4.994 1.00 0.00 C ATOM 247 C LYS A 18 8.264 1.474 -4.873 1.00 0.00 C ATOM 248 O LYS A 18 8.656 0.379 -5.231 1.00 0.00 O ATOM 249 CB LYS A 18 6.517 2.560 -6.328 1.00 0.00 C ATOM 250 CG LYS A 18 5.486 1.761 -7.127 1.00 0.00 C ATOM 251 CD LYS A 18 5.283 2.409 -8.499 1.00 0.00 C ATOM 252 CE LYS A 18 6.344 1.891 -9.478 1.00 0.00 C ATOM 253 NZ LYS A 18 7.005 3.112 -10.022 1.00 0.00 N ATOM 0 H LYS A 18 6.266 3.803 -4.272 1.00 0.00 H new ATOM 0 HA LYS A 18 6.209 0.933 -4.902 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.152 3.572 -6.152 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.443 2.649 -6.895 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.823 0.731 -7.247 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.540 1.726 -6.587 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.286 2.182 -8.875 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.352 3.493 -8.413 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.063 1.246 -8.974 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.890 1.301 -10.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.743 2.834 -10.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.298 3.704 -10.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.435 3.650 -9.243 1.00 0.00 H new ATOM 267 N SER A 19 9.087 2.364 -4.365 1.00 0.00 N ATOM 268 CA SER A 19 10.545 2.050 -4.213 1.00 0.00 C ATOM 269 C SER A 19 10.742 0.881 -3.236 1.00 0.00 C ATOM 270 O SER A 19 11.615 0.054 -3.418 1.00 0.00 O ATOM 271 CB SER A 19 11.181 3.328 -3.654 1.00 0.00 C ATOM 272 OG SER A 19 10.610 3.627 -2.384 1.00 0.00 O ATOM 0 H SER A 19 8.811 3.294 -4.049 1.00 0.00 H new ATOM 0 HA SER A 19 10.997 1.753 -5.159 1.00 0.00 H new ATOM 0 HB2 SER A 19 12.259 3.199 -3.558 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.019 4.158 -4.342 1.00 0.00 H new ATOM 0 HG SER A 19 11.018 4.443 -2.026 1.00 0.00 H new ATOM 278 N SER A 20 9.929 0.806 -2.207 1.00 0.00 N ATOM 279 CA SER A 20 10.058 -0.310 -1.219 1.00 0.00 C ATOM 280 C SER A 20 9.103 -1.464 -1.575 1.00 0.00 C ATOM 281 O SER A 20 8.795 -2.299 -0.744 1.00 0.00 O ATOM 282 CB SER A 20 9.681 0.314 0.126 1.00 0.00 C ATOM 283 OG SER A 20 10.168 -0.506 1.181 1.00 0.00 O ATOM 0 H SER A 20 9.181 1.471 -2.010 1.00 0.00 H new ATOM 0 HA SER A 20 11.061 -0.736 -1.206 1.00 0.00 H new ATOM 0 HB2 SER A 20 10.103 1.316 0.205 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.598 0.417 0.201 1.00 0.00 H new ATOM 0 HG SER A 20 9.956 -1.444 0.991 1.00 0.00 H new ATOM 289 N LYS A 21 8.641 -1.519 -2.807 1.00 0.00 N ATOM 290 CA LYS A 21 7.715 -2.615 -3.239 1.00 0.00 C ATOM 291 C LYS A 21 6.484 -2.683 -2.319 1.00 0.00 C ATOM 292 O LYS A 21 6.230 -3.683 -1.673 1.00 0.00 O ATOM 293 CB LYS A 21 8.547 -3.904 -3.151 1.00 0.00 C ATOM 294 CG LYS A 21 8.576 -4.603 -4.516 1.00 0.00 C ATOM 295 CD LYS A 21 9.393 -3.769 -5.510 1.00 0.00 C ATOM 296 CE LYS A 21 10.644 -4.549 -5.934 1.00 0.00 C ATOM 297 NZ LYS A 21 11.760 -3.967 -5.134 1.00 0.00 N ATOM 0 H LYS A 21 8.870 -0.843 -3.536 1.00 0.00 H new ATOM 0 HA LYS A 21 7.332 -2.453 -4.246 1.00 0.00 H new ATOM 0 HB2 LYS A 21 9.562 -3.670 -2.831 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.122 -4.571 -2.401 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.012 -5.597 -4.417 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.560 -4.736 -4.888 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.787 -3.531 -6.384 1.00 0.00 H new ATOM 0 HD3 LYS A 21 9.681 -2.821 -5.054 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.530 -5.614 -5.733 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.830 -4.444 -7.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 12.648 -4.453 -5.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 11.851 -2.954 -5.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.560 -4.088 -4.121 1.00 0.00 H new ATOM 311 N LEU A 22 5.717 -1.621 -2.262 1.00 0.00 N ATOM 312 CA LEU A 22 4.497 -1.611 -1.394 1.00 0.00 C ATOM 313 C LEU A 22 3.281 -1.144 -2.202 1.00 0.00 C ATOM 314 O LEU A 22 3.368 -0.218 -2.986 1.00 0.00 O ATOM 315 CB LEU A 22 4.805 -0.615 -0.272 1.00 0.00 C ATOM 316 CG LEU A 22 5.890 -1.184 0.648 1.00 0.00 C ATOM 317 CD1 LEU A 22 6.441 -0.069 1.539 1.00 0.00 C ATOM 318 CD2 LEU A 22 5.292 -2.288 1.526 1.00 0.00 C ATOM 0 H LEU A 22 5.884 -0.759 -2.780 1.00 0.00 H new ATOM 0 HA LEU A 22 4.264 -2.602 -1.003 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.136 0.333 -0.696 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.901 -0.409 0.301 1.00 0.00 H new ATOM 0 HG LEU A 22 6.696 -1.598 0.042 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.213 -0.474 2.193 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.869 0.717 0.916 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.634 0.346 2.143 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.065 -2.692 2.180 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.485 -1.875 2.131 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.900 -3.084 0.893 1.00 0.00 H new ATOM 330 N VAL A 23 2.149 -1.779 -2.019 1.00 0.00 N ATOM 331 CA VAL A 23 0.924 -1.371 -2.780 1.00 0.00 C ATOM 332 C VAL A 23 -0.304 -1.349 -1.860 1.00 0.00 C ATOM 333 O VAL A 23 -0.427 -2.151 -0.952 1.00 0.00 O ATOM 334 CB VAL A 23 0.749 -2.428 -3.882 1.00 0.00 C ATOM 335 CG1 VAL A 23 1.879 -2.300 -4.907 1.00 0.00 C ATOM 336 CG2 VAL A 23 0.776 -3.836 -3.272 1.00 0.00 C ATOM 0 H VAL A 23 2.019 -2.561 -1.377 1.00 0.00 H new ATOM 0 HA VAL A 23 1.027 -0.368 -3.194 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.211 -2.267 -4.373 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.750 -3.051 -5.686 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.854 -1.306 -5.354 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.838 -2.451 -4.412 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.651 -4.577 -4.062 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.730 -3.997 -2.771 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.034 -3.935 -2.550 1.00 0.00 H new ATOM 346 N CYS A 24 -1.214 -0.435 -2.096 1.00 0.00 N ATOM 347 CA CYS A 24 -2.446 -0.348 -1.248 1.00 0.00 C ATOM 348 C CYS A 24 -3.320 -1.590 -1.466 1.00 0.00 C ATOM 349 O CYS A 24 -3.788 -1.843 -2.560 1.00 0.00 O ATOM 350 CB CYS A 24 -3.176 0.916 -1.723 1.00 0.00 C ATOM 351 SG CYS A 24 -2.088 2.353 -1.546 1.00 0.00 S ATOM 0 H CYS A 24 -1.157 0.258 -2.843 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.213 -0.302 -0.184 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.479 0.803 -2.764 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.086 1.063 -1.141 1.00 0.00 H new ATOM 356 N SER A 25 -3.536 -2.367 -0.433 1.00 0.00 N ATOM 357 CA SER A 25 -4.375 -3.596 -0.578 1.00 0.00 C ATOM 358 C SER A 25 -5.735 -3.391 0.095 1.00 0.00 C ATOM 359 O SER A 25 -5.817 -3.112 1.277 1.00 0.00 O ATOM 360 CB SER A 25 -3.588 -4.704 0.127 1.00 0.00 C ATOM 361 OG SER A 25 -2.726 -5.338 -0.809 1.00 0.00 O ATOM 0 H SER A 25 -3.167 -2.203 0.504 1.00 0.00 H new ATOM 0 HA SER A 25 -4.571 -3.839 -1.622 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.007 -4.286 0.949 1.00 0.00 H new ATOM 0 HB3 SER A 25 -4.273 -5.433 0.560 1.00 0.00 H new ATOM 0 HG SER A 25 -2.466 -6.220 -0.469 1.00 0.00 H new ATOM 367 N ARG A 26 -6.803 -3.532 -0.651 1.00 0.00 N ATOM 368 CA ARG A 26 -8.168 -3.351 -0.060 1.00 0.00 C ATOM 369 C ARG A 26 -8.504 -4.513 0.886 1.00 0.00 C ATOM 370 O ARG A 26 -9.272 -4.359 1.816 1.00 0.00 O ATOM 371 CB ARG A 26 -9.134 -3.315 -1.254 1.00 0.00 C ATOM 372 CG ARG A 26 -9.137 -4.666 -1.978 1.00 0.00 C ATOM 373 CD ARG A 26 -10.214 -4.657 -3.066 1.00 0.00 C ATOM 374 NE ARG A 26 -9.801 -5.715 -4.036 1.00 0.00 N ATOM 375 CZ ARG A 26 -10.445 -5.854 -5.165 1.00 0.00 C ATOM 376 NH1 ARG A 26 -10.283 -4.979 -6.125 1.00 0.00 N ATOM 377 NH2 ARG A 26 -11.247 -6.872 -5.338 1.00 0.00 N ATOM 0 H ARG A 26 -6.790 -3.765 -1.644 1.00 0.00 H new ATOM 0 HA ARG A 26 -8.236 -2.439 0.533 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -10.140 -3.078 -0.909 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.839 -2.525 -1.945 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.159 -4.856 -2.420 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.328 -5.471 -1.268 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -11.198 -4.869 -2.648 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -10.277 -3.682 -3.550 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.016 -6.329 -3.817 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.654 -4.187 -5.993 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -10.786 -5.089 -7.005 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.370 -7.557 -4.592 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.750 -6.981 -6.219 1.00 0.00 H new ATOM 391 N LYS A 27 -7.925 -5.672 0.663 1.00 0.00 N ATOM 392 CA LYS A 27 -8.202 -6.839 1.559 1.00 0.00 C ATOM 393 C LYS A 27 -7.579 -6.611 2.946 1.00 0.00 C ATOM 394 O LYS A 27 -8.025 -7.167 3.931 1.00 0.00 O ATOM 395 CB LYS A 27 -7.572 -8.057 0.864 1.00 0.00 C ATOM 396 CG LYS A 27 -6.040 -7.940 0.852 1.00 0.00 C ATOM 397 CD LYS A 27 -5.545 -7.704 -0.579 1.00 0.00 C ATOM 398 CE LYS A 27 -5.662 -8.999 -1.389 1.00 0.00 C ATOM 399 NZ LYS A 27 -4.309 -9.215 -1.978 1.00 0.00 N ATOM 0 H LYS A 27 -7.274 -5.858 -0.100 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.271 -6.984 1.718 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.868 -8.970 1.380 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.944 -8.133 -0.158 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.724 -7.118 1.495 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.594 -8.849 1.255 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.131 -6.915 -1.051 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.509 -7.366 -0.564 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.953 -9.836 -0.754 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.420 -8.910 -2.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.313 -10.085 -2.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.061 -8.407 -2.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.608 -9.304 -1.215 1.00 0.00 H new ATOM 413 N THR A 28 -6.558 -5.789 3.029 1.00 0.00 N ATOM 414 CA THR A 28 -5.911 -5.513 4.349 1.00 0.00 C ATOM 415 C THR A 28 -6.248 -4.091 4.831 1.00 0.00 C ATOM 416 O THR A 28 -5.949 -3.731 5.952 1.00 0.00 O ATOM 417 CB THR A 28 -4.405 -5.653 4.099 1.00 0.00 C ATOM 418 OG1 THR A 28 -4.010 -4.774 3.052 1.00 0.00 O ATOM 419 CG2 THR A 28 -4.076 -7.096 3.709 1.00 0.00 C ATOM 0 H THR A 28 -6.145 -5.297 2.236 1.00 0.00 H new ATOM 0 HA THR A 28 -6.260 -6.197 5.122 1.00 0.00 H new ATOM 0 HB THR A 28 -3.865 -5.396 5.010 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.378 -4.111 3.402 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.004 -7.190 3.532 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.371 -7.767 4.516 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.618 -7.360 2.801 1.00 0.00 H new ATOM 427 N ARG A 29 -6.867 -3.285 3.991 1.00 0.00 N ATOM 428 CA ARG A 29 -7.234 -1.881 4.382 1.00 0.00 C ATOM 429 C ARG A 29 -5.986 -0.993 4.553 1.00 0.00 C ATOM 430 O ARG A 29 -6.077 0.109 5.062 1.00 0.00 O ATOM 431 CB ARG A 29 -8.001 -2.004 5.708 1.00 0.00 C ATOM 432 CG ARG A 29 -9.387 -1.370 5.564 1.00 0.00 C ATOM 433 CD ARG A 29 -10.340 -2.364 4.891 1.00 0.00 C ATOM 434 NE ARG A 29 -11.392 -2.655 5.909 1.00 0.00 N ATOM 435 CZ ARG A 29 -12.169 -3.695 5.761 1.00 0.00 C ATOM 436 NH1 ARG A 29 -13.098 -3.688 4.842 1.00 0.00 N ATOM 437 NH2 ARG A 29 -12.018 -4.740 6.535 1.00 0.00 N ATOM 0 H ARG A 29 -7.135 -3.545 3.042 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.836 -1.406 3.608 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.098 -3.053 5.987 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.447 -1.512 6.507 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.772 -1.088 6.544 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -9.321 -0.457 4.972 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.775 -1.940 3.986 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.816 -3.273 4.597 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.504 -2.044 6.718 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -13.216 -2.872 4.242 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.706 -4.499 4.725 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -11.294 -4.742 7.253 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.624 -5.552 6.420 1.00 0.00 H new ATOM 451 N TRP A 30 -4.831 -1.444 4.121 1.00 0.00 N ATOM 452 CA TRP A 30 -3.602 -0.599 4.255 1.00 0.00 C ATOM 453 C TRP A 30 -2.542 -1.013 3.223 1.00 0.00 C ATOM 454 O TRP A 30 -2.782 -1.847 2.371 1.00 0.00 O ATOM 455 CB TRP A 30 -3.093 -0.802 5.695 1.00 0.00 C ATOM 456 CG TRP A 30 -2.860 -2.256 5.994 1.00 0.00 C ATOM 457 CD1 TRP A 30 -2.093 -3.097 5.262 1.00 0.00 C ATOM 458 CD2 TRP A 30 -3.375 -3.041 7.107 1.00 0.00 C ATOM 459 NE1 TRP A 30 -2.108 -4.347 5.853 1.00 0.00 N ATOM 460 CE2 TRP A 30 -2.888 -4.363 6.991 1.00 0.00 C ATOM 461 CE3 TRP A 30 -4.216 -2.737 8.193 1.00 0.00 C ATOM 462 CZ2 TRP A 30 -3.220 -5.350 7.921 1.00 0.00 C ATOM 463 CZ3 TRP A 30 -4.552 -3.726 9.131 1.00 0.00 C ATOM 464 CH2 TRP A 30 -4.056 -5.031 8.994 1.00 0.00 C ATOM 0 H TRP A 30 -4.687 -2.355 3.684 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.819 0.452 4.066 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.166 -0.247 5.836 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.819 -0.396 6.400 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -1.556 -2.834 4.362 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -1.605 -5.157 5.492 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.606 -1.736 8.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -2.833 -6.353 7.812 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -5.196 -3.481 9.963 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -4.320 -5.788 9.717 1.00 0.00 H new ATOM 475 N CYS A 31 -1.375 -0.422 3.291 1.00 0.00 N ATOM 476 CA CYS A 31 -0.295 -0.758 2.314 1.00 0.00 C ATOM 477 C CYS A 31 0.268 -2.160 2.576 1.00 0.00 C ATOM 478 O CYS A 31 0.502 -2.548 3.705 1.00 0.00 O ATOM 479 CB CYS A 31 0.782 0.300 2.538 1.00 0.00 C ATOM 480 SG CYS A 31 1.771 0.479 1.036 1.00 0.00 S ATOM 0 H CYS A 31 -1.123 0.282 3.985 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.665 -0.762 1.289 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.322 1.253 2.799 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.420 0.014 3.374 1.00 0.00 H new ATOM 485 N LYS A 32 0.490 -2.913 1.531 1.00 0.00 N ATOM 486 CA LYS A 32 1.040 -4.292 1.688 1.00 0.00 C ATOM 487 C LYS A 32 2.207 -4.509 0.717 1.00 0.00 C ATOM 488 O LYS A 32 2.158 -4.093 -0.424 1.00 0.00 O ATOM 489 CB LYS A 32 -0.130 -5.220 1.345 1.00 0.00 C ATOM 490 CG LYS A 32 0.307 -6.681 1.484 1.00 0.00 C ATOM 491 CD LYS A 32 -0.918 -7.554 1.762 1.00 0.00 C ATOM 492 CE LYS A 32 -0.825 -8.844 0.943 1.00 0.00 C ATOM 493 NZ LYS A 32 -1.929 -9.706 1.452 1.00 0.00 N ATOM 0 H LYS A 32 0.312 -2.629 0.567 1.00 0.00 H new ATOM 0 HA LYS A 32 1.427 -4.476 2.690 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.972 -5.018 2.007 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.472 -5.028 0.328 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.803 -7.012 0.572 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.029 -6.780 2.294 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.976 -7.789 2.825 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.829 -7.013 1.505 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.940 -8.644 -0.122 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.144 -9.326 1.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.929 -10.610 0.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.790 -9.885 2.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.840 -9.225 1.307 1.00 0.00 H new ATOM 507 N TYR A 33 3.253 -5.160 1.164 1.00 0.00 N ATOM 508 CA TYR A 33 4.428 -5.408 0.271 1.00 0.00 C ATOM 509 C TYR A 33 4.027 -6.318 -0.902 1.00 0.00 C ATOM 510 O TYR A 33 3.122 -7.125 -0.793 1.00 0.00 O ATOM 511 CB TYR A 33 5.485 -6.081 1.164 1.00 0.00 C ATOM 512 CG TYR A 33 5.218 -7.569 1.277 1.00 0.00 C ATOM 513 CD1 TYR A 33 4.080 -8.034 1.950 1.00 0.00 C ATOM 514 CD2 TYR A 33 6.109 -8.482 0.699 1.00 0.00 C ATOM 515 CE1 TYR A 33 3.835 -9.408 2.046 1.00 0.00 C ATOM 516 CE2 TYR A 33 5.864 -9.857 0.797 1.00 0.00 C ATOM 517 CZ TYR A 33 4.726 -10.320 1.469 1.00 0.00 C ATOM 518 OH TYR A 33 4.483 -11.676 1.565 1.00 0.00 O ATOM 0 H TYR A 33 3.344 -5.531 2.110 1.00 0.00 H new ATOM 0 HA TYR A 33 4.811 -4.488 -0.171 1.00 0.00 H new ATOM 0 HB2 TYR A 33 6.479 -5.915 0.749 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.474 -5.628 2.155 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.391 -7.331 2.395 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.985 -8.125 0.178 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.958 -9.765 2.566 1.00 0.00 H new ATOM 0 HE2 TYR A 33 6.553 -10.561 0.354 1.00 0.00 H new ATOM 0 HH TYR A 33 5.197 -12.169 1.110 1.00 0.00 H new ATOM 528 N GLN A 34 4.696 -6.189 -2.020 1.00 0.00 N ATOM 529 CA GLN A 34 4.360 -7.041 -3.204 1.00 0.00 C ATOM 530 C GLN A 34 4.646 -8.520 -2.901 1.00 0.00 C ATOM 531 O GLN A 34 5.499 -8.844 -2.097 1.00 0.00 O ATOM 532 CB GLN A 34 5.269 -6.538 -4.331 1.00 0.00 C ATOM 533 CG GLN A 34 5.021 -7.359 -5.603 1.00 0.00 C ATOM 534 CD GLN A 34 5.756 -6.720 -6.787 1.00 0.00 C ATOM 535 OE1 GLN A 34 6.838 -6.187 -6.632 1.00 0.00 O ATOM 536 NE2 GLN A 34 5.213 -6.754 -7.975 1.00 0.00 N ATOM 0 H GLN A 34 5.461 -5.530 -2.165 1.00 0.00 H new ATOM 0 HA GLN A 34 3.305 -6.972 -3.470 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.075 -5.483 -4.524 1.00 0.00 H new ATOM 0 HB3 GLN A 34 6.314 -6.620 -4.032 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.366 -8.383 -5.459 1.00 0.00 H new ATOM 0 HG3 GLN A 34 3.952 -7.409 -5.811 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.306 -7.200 -8.108 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.697 -6.334 -8.769 1.00 0.00 H new ATOM 545 N ILE A 35 3.940 -9.413 -3.548 1.00 0.00 N ATOM 546 CA ILE A 35 4.166 -10.875 -3.310 1.00 0.00 C ATOM 547 C ILE A 35 5.402 -11.347 -4.089 1.00 0.00 C ATOM 548 O ILE A 35 5.430 -11.160 -5.296 1.00 0.00 O ATOM 549 CB ILE A 35 2.896 -11.573 -3.827 1.00 0.00 C ATOM 550 CG1 ILE A 35 1.672 -11.067 -3.049 1.00 0.00 C ATOM 551 CG2 ILE A 35 3.020 -13.090 -3.643 1.00 0.00 C ATOM 552 CD1 ILE A 35 1.859 -11.336 -1.552 1.00 0.00 C ATOM 553 OXT ILE A 35 6.301 -11.883 -3.463 1.00 0.00 O ATOM 0 H ILE A 35 3.216 -9.194 -4.232 1.00 0.00 H new ATOM 0 HA ILE A 35 4.346 -11.100 -2.259 1.00 0.00 H new ATOM 0 HB ILE A 35 2.776 -11.346 -4.886 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.536 -9.999 -3.222 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.771 -11.565 -3.407 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.117 -13.576 -4.012 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.882 -13.455 -4.201 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.149 -13.319 -2.585 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.988 -10.975 -1.006 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.973 -12.407 -1.386 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.750 -10.817 -1.198 1.00 0.00 H new TER 565 ILE A 35