USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 331 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 35 HIS HE2 : A 35 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 39 HIS HD1 : A 39 HIS ND1 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 22 LYS NZ :NH3+ -115:sc= 0.295 (180deg=0.0227) USER MOD Set 1.2: A 40 CYS SG : rot 180:sc= 0.107 USER MOD Single : A 1 ASN : amide:sc= 0.21 K(o=0.21,f=-4!) USER MOD Single : A 1 ASN N :NH3+ 160:sc= 0.364 (180deg=0.246) USER MOD Single : A 3 ASN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 5 GLN : amide:sc= -0.414 X(o=-0.41,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 168:sc= -0.0209 (180deg=-0.162) USER MOD Single : A 16 GLN :FLIP amide:sc= -2.87! C(o=-4.3!,f=-2.9!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -162:sc= -0.0567 (180deg=-0.403) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -0.132 X(o=-0.13,f=-0.15) USER MOD Single : A 44 SER OG : rot 180:sc= -0.0585 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 35.373 -24.811 -25.656 1.00 0.00 N ATOM 2 CA ASN A 1 36.088 -23.714 -24.983 1.00 0.00 C ATOM 3 C ASN A 1 36.357 -24.086 -23.545 1.00 0.00 C ATOM 4 O ASN A 1 35.538 -24.765 -22.933 1.00 0.00 O ATOM 5 CB ASN A 1 35.259 -22.412 -24.998 1.00 0.00 C ATOM 6 CG ASN A 1 35.059 -21.831 -26.380 1.00 0.00 C ATOM 7 OD1 ASN A 1 35.011 -22.554 -27.367 1.00 0.00 O ATOM 8 ND2 ASN A 1 34.944 -20.530 -26.459 1.00 0.00 N ATOM 0 H1 ASN A 1 34.898 -24.446 -26.506 1.00 0.00 H new ATOM 0 H2 ASN A 1 36.051 -25.551 -25.929 1.00 0.00 H new ATOM 0 H3 ASN A 1 34.665 -25.212 -25.009 1.00 0.00 H new ATOM 0 HA ASN A 1 37.022 -23.550 -25.520 1.00 0.00 H new ATOM 0 HB2 ASN A 1 34.284 -22.608 -24.552 1.00 0.00 H new ATOM 0 HB3 ASN A 1 35.753 -21.670 -24.370 1.00 0.00 H new ATOM 0 HD21 ASN A 1 34.809 -20.084 -27.366 1.00 0.00 H new ATOM 0 HD22 ASN A 1 34.989 -19.962 -25.613 1.00 0.00 H new ATOM 17 N PRO A 2 37.518 -23.691 -22.980 1.00 0.00 N ATOM 18 CA PRO A 2 37.795 -23.882 -21.559 1.00 0.00 C ATOM 19 C PRO A 2 37.023 -22.838 -20.762 1.00 0.00 C ATOM 20 O PRO A 2 37.302 -21.633 -20.860 1.00 0.00 O ATOM 21 CB PRO A 2 39.315 -23.639 -21.430 1.00 0.00 C ATOM 22 CG PRO A 2 39.823 -23.464 -22.825 1.00 0.00 C ATOM 23 CD PRO A 2 38.649 -23.049 -23.663 1.00 0.00 C ATOM 0 HA PRO A 2 37.504 -24.865 -21.189 1.00 0.00 H new ATOM 0 HB2 PRO A 2 39.519 -22.755 -20.826 1.00 0.00 H new ATOM 0 HB3 PRO A 2 39.805 -24.480 -20.939 1.00 0.00 H new ATOM 0 HG2 PRO A 2 40.609 -22.709 -22.859 1.00 0.00 H new ATOM 0 HG3 PRO A 2 40.256 -24.392 -23.198 1.00 0.00 H new ATOM 0 HD2 PRO A 2 38.539 -21.965 -23.696 1.00 0.00 H new ATOM 0 HD3 PRO A 2 38.746 -23.391 -24.693 1.00 0.00 H new ATOM 31 N ASN A 3 36.049 -23.278 -20.027 1.00 0.00 N ATOM 32 CA ASN A 3 35.166 -22.384 -19.313 1.00 0.00 C ATOM 33 C ASN A 3 35.363 -22.479 -17.831 1.00 0.00 C ATOM 34 O ASN A 3 35.847 -23.490 -17.319 1.00 0.00 O ATOM 35 CB ASN A 3 33.682 -22.665 -19.653 1.00 0.00 C ATOM 36 CG ASN A 3 33.283 -22.251 -21.061 1.00 0.00 C ATOM 37 OD1 ASN A 3 33.821 -21.304 -21.619 1.00 0.00 O ATOM 38 ND2 ASN A 3 32.321 -22.937 -21.631 1.00 0.00 N ATOM 0 H ASN A 3 35.837 -24.267 -19.900 1.00 0.00 H new ATOM 0 HA ASN A 3 35.419 -21.374 -19.635 1.00 0.00 H new ATOM 0 HB2 ASN A 3 33.486 -23.730 -19.529 1.00 0.00 H new ATOM 0 HB3 ASN A 3 33.050 -22.139 -18.937 1.00 0.00 H new ATOM 0 HD21 ASN A 3 32.001 -22.686 -22.566 1.00 0.00 H new ATOM 0 HD22 ASN A 3 31.893 -23.721 -21.139 1.00 0.00 H new ATOM 45 N ALA A 4 35.011 -21.421 -17.158 1.00 0.00 N ATOM 46 CA ALA A 4 35.021 -21.364 -15.719 1.00 0.00 C ATOM 47 C ALA A 4 33.575 -21.266 -15.288 1.00 0.00 C ATOM 48 O ALA A 4 32.686 -21.301 -16.153 1.00 0.00 O ATOM 49 CB ALA A 4 35.801 -20.144 -15.246 1.00 0.00 C ATOM 0 H ALA A 4 34.702 -20.555 -17.600 1.00 0.00 H new ATOM 0 HA ALA A 4 35.501 -22.243 -15.289 1.00 0.00 H new ATOM 0 HB1 ALA A 4 35.801 -20.112 -14.156 1.00 0.00 H new ATOM 0 HB2 ALA A 4 36.827 -20.206 -15.607 1.00 0.00 H new ATOM 0 HB3 ALA A 4 35.333 -19.240 -15.635 1.00 0.00 H new ATOM 55 N GLN A 5 33.305 -21.149 -14.007 1.00 0.00 N ATOM 56 CA GLN A 5 31.935 -20.995 -13.582 1.00 0.00 C ATOM 57 C GLN A 5 31.475 -19.576 -13.864 1.00 0.00 C ATOM 58 O GLN A 5 31.917 -18.619 -13.210 1.00 0.00 O ATOM 59 CB GLN A 5 31.735 -21.310 -12.093 1.00 0.00 C ATOM 60 CG GLN A 5 30.287 -21.106 -11.638 1.00 0.00 C ATOM 61 CD GLN A 5 30.087 -21.197 -10.140 1.00 0.00 C ATOM 62 OE1 GLN A 5 29.211 -20.533 -9.587 1.00 0.00 O ATOM 63 NE2 GLN A 5 30.867 -21.996 -9.474 1.00 0.00 N ATOM 0 H GLN A 5 33.998 -21.157 -13.259 1.00 0.00 H new ATOM 0 HA GLN A 5 31.340 -21.713 -14.146 1.00 0.00 H new ATOM 0 HB2 GLN A 5 32.031 -22.341 -11.901 1.00 0.00 H new ATOM 0 HB3 GLN A 5 32.392 -20.674 -11.499 1.00 0.00 H new ATOM 0 HG2 GLN A 5 29.945 -20.129 -11.980 1.00 0.00 H new ATOM 0 HG3 GLN A 5 29.657 -21.852 -12.123 1.00 0.00 H new ATOM 0 HE21 GLN A 5 31.584 -22.533 -9.962 1.00 0.00 H new ATOM 0 HE22 GLN A 5 30.762 -22.086 -8.463 1.00 0.00 H new ATOM 72 N LEU A 6 30.642 -19.436 -14.841 1.00 0.00 N ATOM 73 CA LEU A 6 30.066 -18.169 -15.158 1.00 0.00 C ATOM 74 C LEU A 6 28.719 -18.131 -14.470 1.00 0.00 C ATOM 75 O LEU A 6 27.832 -18.928 -14.785 1.00 0.00 O ATOM 76 CB LEU A 6 29.907 -18.035 -16.679 1.00 0.00 C ATOM 77 CG LEU A 6 29.412 -16.689 -17.202 1.00 0.00 C ATOM 78 CD1 LEU A 6 30.413 -15.584 -16.893 1.00 0.00 C ATOM 79 CD2 LEU A 6 29.142 -16.769 -18.697 1.00 0.00 C ATOM 0 H LEU A 6 30.339 -20.200 -15.446 1.00 0.00 H new ATOM 0 HA LEU A 6 30.695 -17.344 -14.824 1.00 0.00 H new ATOM 0 HB2 LEU A 6 30.871 -18.246 -17.141 1.00 0.00 H new ATOM 0 HB3 LEU A 6 29.216 -18.807 -17.018 1.00 0.00 H new ATOM 0 HG LEU A 6 28.478 -16.447 -16.694 1.00 0.00 H new ATOM 0 HD11 LEU A 6 30.037 -14.635 -17.276 1.00 0.00 H new ATOM 0 HD12 LEU A 6 30.552 -15.511 -15.814 1.00 0.00 H new ATOM 0 HD13 LEU A 6 31.367 -15.814 -17.367 1.00 0.00 H new ATOM 0 HD21 LEU A 6 28.790 -15.802 -19.055 1.00 0.00 H new ATOM 0 HD22 LEU A 6 30.061 -17.037 -19.219 1.00 0.00 H new ATOM 0 HD23 LEU A 6 28.382 -17.526 -18.889 1.00 0.00 H new ATOM 91 N ILE A 7 28.564 -17.253 -13.517 1.00 0.00 N ATOM 92 CA ILE A 7 27.341 -17.221 -12.762 1.00 0.00 C ATOM 93 C ILE A 7 26.356 -16.230 -13.345 1.00 0.00 C ATOM 94 O ILE A 7 26.678 -15.061 -13.575 1.00 0.00 O ATOM 95 CB ILE A 7 27.562 -16.990 -11.223 1.00 0.00 C ATOM 96 CG1 ILE A 7 26.213 -16.926 -10.469 1.00 0.00 C ATOM 97 CG2 ILE A 7 28.409 -15.756 -10.949 1.00 0.00 C ATOM 98 CD1 ILE A 7 26.340 -16.757 -8.970 1.00 0.00 C ATOM 0 H ILE A 7 29.260 -16.558 -13.247 1.00 0.00 H new ATOM 0 HA ILE A 7 26.906 -18.216 -12.850 1.00 0.00 H new ATOM 0 HB ILE A 7 28.117 -17.848 -10.844 1.00 0.00 H new ATOM 0 HG12 ILE A 7 25.627 -16.097 -10.867 1.00 0.00 H new ATOM 0 HG13 ILE A 7 25.653 -17.839 -10.673 1.00 0.00 H new ATOM 0 HG21 ILE A 7 28.537 -15.634 -9.873 1.00 0.00 H new ATOM 0 HG22 ILE A 7 29.385 -15.873 -11.419 1.00 0.00 H new ATOM 0 HG23 ILE A 7 27.913 -14.876 -11.358 1.00 0.00 H new ATOM 0 HD11 ILE A 7 25.347 -16.722 -8.522 1.00 0.00 H new ATOM 0 HD12 ILE A 7 26.896 -17.598 -8.555 1.00 0.00 H new ATOM 0 HD13 ILE A 7 26.869 -15.829 -8.752 1.00 0.00 H new ATOM 110 N GLU A 8 25.188 -16.722 -13.622 1.00 0.00 N ATOM 111 CA GLU A 8 24.103 -15.945 -14.148 1.00 0.00 C ATOM 112 C GLU A 8 23.458 -15.189 -13.010 1.00 0.00 C ATOM 113 O GLU A 8 22.941 -15.814 -12.073 1.00 0.00 O ATOM 114 CB GLU A 8 23.081 -16.898 -14.752 1.00 0.00 C ATOM 115 CG GLU A 8 23.599 -17.705 -15.924 1.00 0.00 C ATOM 116 CD GLU A 8 23.648 -16.911 -17.197 1.00 0.00 C ATOM 117 OE1 GLU A 8 24.655 -16.233 -17.474 1.00 0.00 O ATOM 118 OE2 GLU A 8 22.669 -16.970 -17.970 1.00 0.00 O ATOM 0 H GLU A 8 24.954 -17.705 -13.485 1.00 0.00 H new ATOM 0 HA GLU A 8 24.461 -15.247 -14.905 1.00 0.00 H new ATOM 0 HB2 GLU A 8 22.738 -17.583 -13.977 1.00 0.00 H new ATOM 0 HB3 GLU A 8 22.213 -16.324 -15.076 1.00 0.00 H new ATOM 0 HG2 GLU A 8 24.598 -18.075 -15.692 1.00 0.00 H new ATOM 0 HG3 GLU A 8 22.962 -18.578 -16.069 1.00 0.00 H new ATOM 125 N ASP A 9 23.520 -13.874 -13.048 1.00 0.00 N ATOM 126 CA ASP A 9 22.861 -13.084 -12.025 1.00 0.00 C ATOM 127 C ASP A 9 21.364 -13.184 -12.242 1.00 0.00 C ATOM 128 O ASP A 9 20.922 -13.273 -13.393 1.00 0.00 O ATOM 129 CB ASP A 9 23.350 -11.609 -11.978 1.00 0.00 C ATOM 130 CG ASP A 9 22.998 -10.759 -13.183 1.00 0.00 C ATOM 131 OD1 ASP A 9 23.593 -10.940 -14.266 1.00 0.00 O ATOM 132 OD2 ASP A 9 22.170 -9.845 -13.046 1.00 0.00 O ATOM 0 H ASP A 9 24.010 -13.336 -13.762 1.00 0.00 H new ATOM 0 HA ASP A 9 23.122 -13.488 -11.047 1.00 0.00 H new ATOM 0 HB2 ASP A 9 22.933 -11.136 -11.089 1.00 0.00 H new ATOM 0 HB3 ASP A 9 24.434 -11.609 -11.861 1.00 0.00 H new ATOM 137 N PRO A 10 20.569 -13.257 -11.145 1.00 0.00 N ATOM 138 CA PRO A 10 19.118 -13.459 -11.220 1.00 0.00 C ATOM 139 C PRO A 10 18.433 -12.503 -12.179 1.00 0.00 C ATOM 140 O PRO A 10 18.526 -11.271 -12.031 1.00 0.00 O ATOM 141 CB PRO A 10 18.648 -13.176 -9.794 1.00 0.00 C ATOM 142 CG PRO A 10 19.809 -13.514 -8.945 1.00 0.00 C ATOM 143 CD PRO A 10 21.029 -13.158 -9.744 1.00 0.00 C ATOM 0 HA PRO A 10 18.877 -14.456 -11.589 1.00 0.00 H new ATOM 0 HB2 PRO A 10 18.358 -12.132 -9.672 1.00 0.00 H new ATOM 0 HB3 PRO A 10 17.779 -13.781 -9.536 1.00 0.00 H new ATOM 0 HG2 PRO A 10 19.781 -12.958 -8.008 1.00 0.00 H new ATOM 0 HG3 PRO A 10 19.808 -14.573 -8.687 1.00 0.00 H new ATOM 0 HD2 PRO A 10 21.384 -12.155 -9.509 1.00 0.00 H new ATOM 0 HD3 PRO A 10 21.853 -13.842 -9.543 1.00 0.00 H new ATOM 151 N LEU A 11 17.728 -13.051 -13.134 1.00 0.00 N ATOM 152 CA LEU A 11 17.036 -12.242 -14.094 1.00 0.00 C ATOM 153 C LEU A 11 15.563 -12.448 -13.925 1.00 0.00 C ATOM 154 O LEU A 11 14.979 -13.344 -14.554 1.00 0.00 O ATOM 155 CB LEU A 11 17.439 -12.607 -15.533 1.00 0.00 C ATOM 156 CG LEU A 11 18.917 -12.477 -15.896 1.00 0.00 C ATOM 157 CD1 LEU A 11 19.139 -12.899 -17.334 1.00 0.00 C ATOM 158 CD2 LEU A 11 19.400 -11.053 -15.685 1.00 0.00 C ATOM 0 H LEU A 11 17.620 -14.057 -13.265 1.00 0.00 H new ATOM 0 HA LEU A 11 17.302 -11.199 -13.924 1.00 0.00 H new ATOM 0 HB2 LEU A 11 17.134 -13.637 -15.719 1.00 0.00 H new ATOM 0 HB3 LEU A 11 16.867 -11.978 -16.215 1.00 0.00 H new ATOM 0 HG LEU A 11 19.492 -13.133 -15.242 1.00 0.00 H new ATOM 0 HD11 LEU A 11 20.196 -12.802 -17.582 1.00 0.00 H new ATOM 0 HD12 LEU A 11 18.830 -13.937 -17.461 1.00 0.00 H new ATOM 0 HD13 LEU A 11 18.551 -12.262 -17.995 1.00 0.00 H new ATOM 0 HD21 LEU A 11 20.455 -10.984 -15.950 1.00 0.00 H new ATOM 0 HD22 LEU A 11 18.823 -10.376 -16.315 1.00 0.00 H new ATOM 0 HD23 LEU A 11 19.269 -10.776 -14.639 1.00 0.00 H new ATOM 170 N ASP A 12 14.996 -11.646 -13.056 1.00 0.00 N ATOM 171 CA ASP A 12 13.579 -11.600 -12.729 1.00 0.00 C ATOM 172 C ASP A 12 13.466 -10.868 -11.427 1.00 0.00 C ATOM 173 O ASP A 12 14.267 -11.105 -10.509 1.00 0.00 O ATOM 174 CB ASP A 12 12.939 -12.991 -12.550 1.00 0.00 C ATOM 175 CG ASP A 12 11.437 -12.914 -12.417 1.00 0.00 C ATOM 176 OD1 ASP A 12 10.742 -12.807 -13.465 1.00 0.00 O ATOM 177 OD2 ASP A 12 10.921 -12.952 -11.296 1.00 0.00 O ATOM 0 H ASP A 12 15.538 -10.965 -12.523 1.00 0.00 H new ATOM 0 HA ASP A 12 13.055 -11.117 -13.554 1.00 0.00 H new ATOM 0 HB2 ASP A 12 13.195 -13.619 -13.403 1.00 0.00 H new ATOM 0 HB3 ASP A 12 13.357 -13.470 -11.664 1.00 0.00 H new ATOM 182 N LYS A 13 12.550 -9.963 -11.339 1.00 0.00 N ATOM 183 CA LYS A 13 12.338 -9.239 -10.121 1.00 0.00 C ATOM 184 C LYS A 13 11.030 -9.563 -9.543 1.00 0.00 C ATOM 185 O LYS A 13 9.985 -9.178 -10.094 1.00 0.00 O ATOM 186 CB LYS A 13 12.429 -7.729 -10.294 1.00 0.00 C ATOM 187 CG LYS A 13 13.815 -7.198 -10.601 1.00 0.00 C ATOM 188 CD LYS A 13 13.846 -5.670 -10.602 1.00 0.00 C ATOM 189 CE LYS A 13 13.569 -5.082 -9.212 1.00 0.00 C ATOM 190 NZ LYS A 13 14.594 -5.487 -8.215 1.00 0.00 N ATOM 0 H LYS A 13 11.927 -9.702 -12.103 1.00 0.00 H new ATOM 0 HA LYS A 13 13.141 -9.550 -9.453 1.00 0.00 H new ATOM 0 HB2 LYS A 13 11.756 -7.430 -11.098 1.00 0.00 H new ATOM 0 HB3 LYS A 13 12.068 -7.252 -9.383 1.00 0.00 H new ATOM 0 HG2 LYS A 13 14.522 -7.576 -9.862 1.00 0.00 H new ATOM 0 HG3 LYS A 13 14.140 -7.569 -11.573 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.821 -5.329 -10.951 1.00 0.00 H new ATOM 0 HD3 LYS A 13 13.105 -5.294 -11.308 1.00 0.00 H new ATOM 0 HE2 LYS A 13 13.540 -3.994 -9.279 1.00 0.00 H new ATOM 0 HE3 LYS A 13 12.586 -5.407 -8.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 14.487 -4.913 -7.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 14.470 -6.492 -7.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 15.543 -5.339 -8.613 1.00 0.00 H new ATOM 204 N PRO A 14 11.035 -10.344 -8.483 1.00 0.00 N ATOM 205 CA PRO A 14 9.868 -10.510 -7.681 1.00 0.00 C ATOM 206 C PRO A 14 9.492 -9.142 -7.142 1.00 0.00 C ATOM 207 O PRO A 14 10.332 -8.429 -6.563 1.00 0.00 O ATOM 208 CB PRO A 14 10.385 -11.374 -6.536 1.00 0.00 C ATOM 209 CG PRO A 14 11.469 -12.162 -7.139 1.00 0.00 C ATOM 210 CD PRO A 14 12.158 -11.189 -8.019 1.00 0.00 C ATOM 0 HA PRO A 14 9.007 -10.937 -8.195 1.00 0.00 H new ATOM 0 HB2 PRO A 14 10.749 -10.764 -5.710 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.600 -12.017 -6.136 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.142 -12.564 -6.382 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.082 -13.010 -7.704 1.00 0.00 H new ATOM 0 HD2 PRO A 14 12.908 -10.611 -7.479 1.00 0.00 H new ATOM 0 HD3 PRO A 14 12.669 -11.679 -8.848 1.00 0.00 H new ATOM 218 N ILE A 15 8.294 -8.762 -7.354 1.00 0.00 N ATOM 219 CA ILE A 15 7.806 -7.508 -6.877 1.00 0.00 C ATOM 220 C ILE A 15 6.522 -7.735 -6.156 1.00 0.00 C ATOM 221 O ILE A 15 5.467 -7.977 -6.741 1.00 0.00 O ATOM 222 CB ILE A 15 7.707 -6.410 -7.993 1.00 0.00 C ATOM 223 CG1 ILE A 15 6.957 -6.938 -9.237 1.00 0.00 C ATOM 224 CG2 ILE A 15 9.097 -5.897 -8.376 1.00 0.00 C ATOM 225 CD1 ILE A 15 6.843 -5.933 -10.371 1.00 0.00 C ATOM 0 H ILE A 15 7.606 -9.312 -7.869 1.00 0.00 H new ATOM 0 HA ILE A 15 8.533 -7.096 -6.177 1.00 0.00 H new ATOM 0 HB ILE A 15 7.133 -5.577 -7.587 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.469 -7.827 -9.605 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.955 -7.247 -8.939 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.003 -5.137 -9.151 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.579 -5.464 -7.500 1.00 0.00 H new ATOM 0 HG23 ILE A 15 9.700 -6.724 -8.750 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.304 -6.384 -11.204 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.303 -5.052 -10.024 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.840 -5.641 -10.700 1.00 0.00 H new ATOM 237 N GLN A 16 6.634 -7.700 -4.882 1.00 0.00 N ATOM 238 CA GLN A 16 5.578 -8.071 -4.022 1.00 0.00 C ATOM 239 C GLN A 16 4.726 -6.866 -3.786 1.00 0.00 C ATOM 240 O GLN A 16 5.133 -5.918 -3.063 1.00 0.00 O ATOM 241 CB GLN A 16 6.130 -8.578 -2.674 1.00 0.00 C ATOM 242 CG GLN A 16 7.551 -9.184 -2.700 1.00 0.00 C ATOM 243 CD GLN A 16 8.655 -8.146 -2.895 1.00 0.00 C ATOM 244 OE1 GLN A 16 8.399 -6.918 -2.490 1.00 0.00 O flip ATOM 245 NE2 GLN A 16 9.703 -8.438 -3.440 1.00 0.00 N flip ATOM 0 H GLN A 16 7.482 -7.406 -4.398 1.00 0.00 H new ATOM 0 HA GLN A 16 4.998 -8.872 -4.479 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.125 -7.747 -1.968 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.444 -9.331 -2.285 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.726 -9.718 -1.766 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.609 -9.919 -3.503 1.00 0.00 H new ATOM 0 HE21 GLN A 16 9.871 -9.398 -3.742 1.00 0.00 H new ATOM 0 HE22 GLN A 16 10.414 -7.723 -3.595 1.00 0.00 H new ATOM 254 N TYR A 17 3.562 -6.903 -4.352 1.00 0.00 N ATOM 255 CA TYR A 17 2.633 -5.823 -4.292 1.00 0.00 C ATOM 256 C TYR A 17 1.327 -6.350 -3.793 1.00 0.00 C ATOM 257 O TYR A 17 0.973 -7.502 -4.065 1.00 0.00 O ATOM 258 CB TYR A 17 2.391 -5.194 -5.680 1.00 0.00 C ATOM 259 CG TYR A 17 3.591 -4.578 -6.393 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.745 -4.196 -5.717 1.00 0.00 C ATOM 261 CD2 TYR A 17 3.545 -4.369 -7.758 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.802 -3.628 -6.377 1.00 0.00 C ATOM 263 CE2 TYR A 17 4.601 -3.797 -8.426 1.00 0.00 C ATOM 264 CZ TYR A 17 5.727 -3.428 -7.727 1.00 0.00 C ATOM 265 OH TYR A 17 6.785 -2.853 -8.387 1.00 0.00 O ATOM 0 H TYR A 17 3.224 -7.706 -4.882 1.00 0.00 H new ATOM 0 HA TYR A 17 3.045 -5.060 -3.632 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.972 -5.963 -6.329 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.631 -4.420 -5.571 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.809 -4.350 -4.650 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.663 -4.660 -8.310 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.690 -3.340 -5.834 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.547 -3.638 -9.493 1.00 0.00 H new ATOM 0 HH TYR A 17 6.575 -2.781 -9.342 1.00 0.00 H new ATOM 275 N ARG A 18 0.635 -5.547 -3.054 1.00 0.00 N ATOM 276 CA ARG A 18 -0.678 -5.883 -2.570 1.00 0.00 C ATOM 277 C ARG A 18 -1.565 -4.701 -2.806 1.00 0.00 C ATOM 278 O ARG A 18 -1.137 -3.565 -2.597 1.00 0.00 O ATOM 279 CB ARG A 18 -0.654 -6.194 -1.070 1.00 0.00 C ATOM 280 CG ARG A 18 0.307 -7.294 -0.677 1.00 0.00 C ATOM 281 CD ARG A 18 0.248 -7.580 0.810 1.00 0.00 C ATOM 282 NE ARG A 18 -1.075 -8.036 1.238 1.00 0.00 N ATOM 283 CZ ARG A 18 -1.403 -8.354 2.497 1.00 0.00 C ATOM 284 NH1 ARG A 18 -0.494 -8.270 3.469 1.00 0.00 N ATOM 285 NH2 ARG A 18 -2.641 -8.745 2.778 1.00 0.00 N ATOM 0 H ARG A 18 0.963 -4.626 -2.762 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.040 -6.768 -3.093 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.390 -5.286 -0.527 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.658 -6.475 -0.753 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.070 -8.201 -1.232 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.322 -7.008 -0.953 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.990 -8.338 1.061 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.515 -6.678 1.362 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.800 -8.118 0.525 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.455 -7.963 3.255 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.747 -8.513 4.427 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.339 -8.802 2.036 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.894 -8.988 3.736 1.00 0.00 H new ATOM 299 N VAL A 19 -2.757 -4.918 -3.278 1.00 0.00 N ATOM 300 CA VAL A 19 -3.661 -3.818 -3.451 1.00 0.00 C ATOM 301 C VAL A 19 -4.308 -3.463 -2.141 1.00 0.00 C ATOM 302 O VAL A 19 -4.760 -4.335 -1.385 1.00 0.00 O ATOM 303 CB VAL A 19 -4.731 -4.017 -4.573 1.00 0.00 C ATOM 304 CG1 VAL A 19 -4.067 -4.160 -5.925 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.646 -5.201 -4.301 1.00 0.00 C ATOM 0 H VAL A 19 -3.123 -5.831 -3.547 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.048 -2.986 -3.798 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.356 -3.124 -4.577 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.829 -4.298 -6.692 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.490 -3.261 -6.144 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.403 -5.024 -5.915 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.370 -5.295 -5.110 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.052 -6.113 -4.238 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.172 -5.045 -3.359 1.00 0.00 H new ATOM 315 N CYS A 20 -4.271 -2.209 -1.828 1.00 0.00 N ATOM 316 CA CYS A 20 -4.903 -1.703 -0.641 1.00 0.00 C ATOM 317 C CYS A 20 -6.396 -1.787 -0.813 1.00 0.00 C ATOM 318 O CYS A 20 -6.903 -1.438 -1.871 1.00 0.00 O ATOM 319 CB CYS A 20 -4.487 -0.271 -0.430 1.00 0.00 C ATOM 320 SG CYS A 20 -5.373 0.612 0.890 1.00 0.00 S ATOM 0 H CYS A 20 -3.800 -1.498 -2.388 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.604 -2.291 0.226 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.421 -0.249 -0.206 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.627 0.272 -1.365 1.00 0.00 H new ATOM 325 N GLU A 21 -7.085 -2.249 0.207 1.00 0.00 N ATOM 326 CA GLU A 21 -8.530 -2.419 0.164 1.00 0.00 C ATOM 327 C GLU A 21 -9.266 -1.106 -0.162 1.00 0.00 C ATOM 328 O GLU A 21 -10.140 -1.073 -1.019 1.00 0.00 O ATOM 329 CB GLU A 21 -9.036 -3.001 1.490 1.00 0.00 C ATOM 330 CG GLU A 21 -8.649 -2.188 2.718 1.00 0.00 C ATOM 331 CD GLU A 21 -9.240 -2.735 3.976 1.00 0.00 C ATOM 332 OE1 GLU A 21 -10.406 -2.439 4.264 1.00 0.00 O ATOM 333 OE2 GLU A 21 -8.554 -3.471 4.693 1.00 0.00 O ATOM 0 H GLU A 21 -6.662 -2.520 1.095 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.749 -3.117 -0.644 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -10.122 -3.080 1.448 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.647 -4.013 1.601 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.563 -2.168 2.809 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.976 -1.157 2.585 1.00 0.00 H new ATOM 340 N LYS A 22 -8.864 -0.030 0.483 1.00 0.00 N ATOM 341 CA LYS A 22 -9.537 1.240 0.332 1.00 0.00 C ATOM 342 C LYS A 22 -9.130 1.942 -0.955 1.00 0.00 C ATOM 343 O LYS A 22 -9.974 2.422 -1.703 1.00 0.00 O ATOM 344 CB LYS A 22 -9.292 2.120 1.594 1.00 0.00 C ATOM 345 CG LYS A 22 -10.005 3.481 1.616 1.00 0.00 C ATOM 346 CD LYS A 22 -9.238 4.569 0.872 1.00 0.00 C ATOM 347 CE LYS A 22 -10.070 5.828 0.712 1.00 0.00 C ATOM 348 NZ LYS A 22 -10.504 6.423 2.004 1.00 0.00 N ATOM 0 H LYS A 22 -8.068 -0.012 1.121 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.609 1.062 0.249 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.604 1.555 2.472 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.220 2.292 1.690 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.995 3.374 1.172 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.152 3.791 2.651 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.322 4.804 1.413 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.942 4.200 -0.110 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.492 6.567 0.157 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.951 5.597 0.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.540 6.373 2.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.074 5.896 2.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.202 7.417 2.047 1.00 0.00 H new ATOM 362 N CYS A 23 -7.851 1.997 -1.213 1.00 0.00 N ATOM 363 CA CYS A 23 -7.363 2.728 -2.372 1.00 0.00 C ATOM 364 C CYS A 23 -7.501 1.912 -3.667 1.00 0.00 C ATOM 365 O CYS A 23 -7.833 2.451 -4.710 1.00 0.00 O ATOM 366 CB CYS A 23 -5.913 3.166 -2.154 1.00 0.00 C ATOM 367 SG CYS A 23 -5.640 4.110 -0.604 1.00 0.00 S ATOM 0 H CYS A 23 -7.127 1.552 -0.648 1.00 0.00 H new ATOM 0 HA CYS A 23 -7.984 3.616 -2.487 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.275 2.282 -2.145 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.599 3.778 -3.000 1.00 0.00 H new ATOM 372 N GLY A 24 -7.287 0.604 -3.585 1.00 0.00 N ATOM 373 CA GLY A 24 -7.316 -0.237 -4.778 1.00 0.00 C ATOM 374 C GLY A 24 -6.002 -0.176 -5.532 1.00 0.00 C ATOM 375 O GLY A 24 -5.853 -0.749 -6.616 1.00 0.00 O ATOM 0 H GLY A 24 -7.094 0.106 -2.716 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.526 -1.268 -4.493 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.127 0.084 -5.431 1.00 0.00 H new ATOM 379 N LYS A 25 -5.049 0.511 -4.951 1.00 0.00 N ATOM 380 CA LYS A 25 -3.767 0.711 -5.563 1.00 0.00 C ATOM 381 C LYS A 25 -2.774 -0.263 -4.923 1.00 0.00 C ATOM 382 O LYS A 25 -2.754 -0.407 -3.682 1.00 0.00 O ATOM 383 CB LYS A 25 -3.349 2.200 -5.376 1.00 0.00 C ATOM 384 CG LYS A 25 -2.236 2.720 -6.311 1.00 0.00 C ATOM 385 CD LYS A 25 -0.827 2.260 -5.937 1.00 0.00 C ATOM 386 CE LYS A 25 -0.323 2.936 -4.665 1.00 0.00 C ATOM 387 NZ LYS A 25 -0.230 4.402 -4.826 1.00 0.00 N ATOM 0 H LYS A 25 -5.146 0.948 -4.035 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.793 0.511 -6.634 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.232 2.823 -5.515 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.022 2.337 -4.345 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.452 2.395 -7.329 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.260 3.810 -6.313 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.824 1.179 -5.799 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.144 2.478 -6.758 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.994 2.702 -3.838 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.657 2.536 -4.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.385 4.794 -4.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.169 4.624 -5.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.179 4.821 -4.746 1.00 0.00 H new ATOM 401 N PRO A 26 -2.014 -0.992 -5.746 1.00 0.00 N ATOM 402 CA PRO A 26 -1.000 -1.938 -5.283 1.00 0.00 C ATOM 403 C PRO A 26 0.225 -1.246 -4.693 1.00 0.00 C ATOM 404 O PRO A 26 0.867 -0.416 -5.339 1.00 0.00 O ATOM 405 CB PRO A 26 -0.620 -2.715 -6.549 1.00 0.00 C ATOM 406 CG PRO A 26 -0.938 -1.793 -7.670 1.00 0.00 C ATOM 407 CD PRO A 26 -2.106 -0.974 -7.224 1.00 0.00 C ATOM 0 HA PRO A 26 -1.380 -2.569 -4.480 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.436 -2.984 -6.546 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.185 -3.644 -6.628 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.084 -1.157 -7.904 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.178 -2.351 -8.575 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -2.053 0.042 -7.615 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.048 -1.400 -7.570 1.00 0.00 H new ATOM 415 N LEU A 27 0.526 -1.573 -3.473 1.00 0.00 N ATOM 416 CA LEU A 27 1.682 -1.044 -2.799 1.00 0.00 C ATOM 417 C LEU A 27 2.677 -2.156 -2.612 1.00 0.00 C ATOM 418 O LEU A 27 2.286 -3.321 -2.486 1.00 0.00 O ATOM 419 CB LEU A 27 1.334 -0.436 -1.421 1.00 0.00 C ATOM 420 CG LEU A 27 0.599 -1.361 -0.427 1.00 0.00 C ATOM 421 CD1 LEU A 27 1.005 -1.034 0.986 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.903 -1.182 -0.558 1.00 0.00 C ATOM 0 H LEU A 27 -0.026 -2.220 -2.909 1.00 0.00 H new ATOM 0 HA LEU A 27 2.094 -0.243 -3.413 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.259 -0.099 -0.953 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.718 0.448 -1.584 1.00 0.00 H new ATOM 0 HG LEU A 27 0.868 -2.392 -0.657 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.480 -1.693 1.677 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.080 -1.174 1.097 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.749 0.002 1.208 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.411 -1.839 0.148 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.166 -0.146 -0.343 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.212 -1.432 -1.573 1.00 0.00 H new ATOM 434 N ALA A 28 3.933 -1.818 -2.610 1.00 0.00 N ATOM 435 CA ALA A 28 4.967 -2.790 -2.395 1.00 0.00 C ATOM 436 C ALA A 28 5.062 -3.099 -0.928 1.00 0.00 C ATOM 437 O ALA A 28 4.743 -2.247 -0.097 1.00 0.00 O ATOM 438 CB ALA A 28 6.300 -2.278 -2.919 1.00 0.00 C ATOM 0 H ALA A 28 4.270 -0.866 -2.756 1.00 0.00 H new ATOM 0 HA ALA A 28 4.720 -3.702 -2.939 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.071 -3.029 -2.747 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.219 -2.080 -3.988 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.567 -1.358 -2.398 1.00 0.00 H new ATOM 444 N LEU A 29 5.480 -4.306 -0.599 1.00 0.00 N ATOM 445 CA LEU A 29 5.647 -4.701 0.809 1.00 0.00 C ATOM 446 C LEU A 29 6.631 -3.796 1.548 1.00 0.00 C ATOM 447 O LEU A 29 6.508 -3.588 2.744 1.00 0.00 O ATOM 448 CB LEU A 29 6.072 -6.163 0.956 1.00 0.00 C ATOM 449 CG LEU A 29 5.063 -7.220 0.507 1.00 0.00 C ATOM 450 CD1 LEU A 29 5.590 -8.612 0.801 1.00 0.00 C ATOM 451 CD2 LEU A 29 3.728 -7.018 1.192 1.00 0.00 C ATOM 0 H LEU A 29 5.712 -5.035 -1.274 1.00 0.00 H new ATOM 0 HA LEU A 29 4.665 -4.586 1.267 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.992 -6.308 0.390 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.311 -6.344 2.004 1.00 0.00 H new ATOM 0 HG LEU A 29 4.919 -7.114 -0.568 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.860 -9.354 0.476 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.527 -8.767 0.267 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.761 -8.717 1.872 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.027 -7.782 0.856 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.858 -7.094 2.272 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.336 -6.032 0.942 1.00 0.00 H new ATOM 463 N THR A 30 7.575 -3.245 0.831 1.00 0.00 N ATOM 464 CA THR A 30 8.566 -2.360 1.401 1.00 0.00 C ATOM 465 C THR A 30 7.983 -0.921 1.557 1.00 0.00 C ATOM 466 O THR A 30 8.583 -0.045 2.177 1.00 0.00 O ATOM 467 CB THR A 30 9.784 -2.345 0.464 1.00 0.00 C ATOM 468 OG1 THR A 30 10.037 -3.703 0.037 1.00 0.00 O ATOM 469 CG2 THR A 30 11.025 -1.816 1.176 1.00 0.00 C ATOM 0 H THR A 30 7.682 -3.396 -0.172 1.00 0.00 H new ATOM 0 HA THR A 30 8.858 -2.710 2.391 1.00 0.00 H new ATOM 0 HB THR A 30 9.572 -1.692 -0.383 1.00 0.00 H new ATOM 0 HG1 THR A 30 10.811 -3.718 -0.565 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.869 -1.818 0.486 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.841 -0.799 1.521 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.253 -2.453 2.031 1.00 0.00 H new ATOM 477 N ALA A 31 6.789 -0.715 1.027 1.00 0.00 N ATOM 478 CA ALA A 31 6.133 0.585 1.050 1.00 0.00 C ATOM 479 C ALA A 31 4.926 0.566 1.985 1.00 0.00 C ATOM 480 O ALA A 31 4.163 1.527 2.037 1.00 0.00 O ATOM 481 CB ALA A 31 5.711 0.983 -0.360 1.00 0.00 C ATOM 0 H ALA A 31 6.245 -1.445 0.567 1.00 0.00 H new ATOM 0 HA ALA A 31 6.841 1.324 1.427 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.221 1.956 -0.332 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.591 1.037 -1.001 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.019 0.240 -0.756 1.00 0.00 H new ATOM 487 N ILE A 32 4.765 -0.540 2.715 1.00 0.00 N ATOM 488 CA ILE A 32 3.623 -0.747 3.620 1.00 0.00 C ATOM 489 C ILE A 32 3.427 0.417 4.624 1.00 0.00 C ATOM 490 O ILE A 32 2.337 0.990 4.694 1.00 0.00 O ATOM 491 CB ILE A 32 3.698 -2.138 4.365 1.00 0.00 C ATOM 492 CG1 ILE A 32 2.478 -2.371 5.280 1.00 0.00 C ATOM 493 CG2 ILE A 32 4.989 -2.296 5.162 1.00 0.00 C ATOM 494 CD1 ILE A 32 1.151 -2.452 4.546 1.00 0.00 C ATOM 0 H ILE A 32 5.421 -1.321 2.698 1.00 0.00 H new ATOM 0 HA ILE A 32 2.740 -0.761 2.981 1.00 0.00 H new ATOM 0 HB ILE A 32 3.688 -2.898 3.583 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.628 -3.296 5.837 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.427 -1.563 6.010 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.995 -3.267 5.656 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.843 -2.227 4.488 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.053 -1.507 5.911 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.348 -2.617 5.264 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.974 -1.519 4.011 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.178 -3.278 3.836 1.00 0.00 H new ATOM 506 N VAL A 33 4.491 0.809 5.319 1.00 0.00 N ATOM 507 CA VAL A 33 4.401 1.841 6.349 1.00 0.00 C ATOM 508 C VAL A 33 4.112 3.189 5.712 1.00 0.00 C ATOM 509 O VAL A 33 3.192 3.913 6.135 1.00 0.00 O ATOM 510 CB VAL A 33 5.707 1.938 7.194 1.00 0.00 C ATOM 511 CG1 VAL A 33 5.578 2.997 8.288 1.00 0.00 C ATOM 512 CG2 VAL A 33 6.061 0.586 7.800 1.00 0.00 C ATOM 0 H VAL A 33 5.428 0.427 5.188 1.00 0.00 H new ATOM 0 HA VAL A 33 3.587 1.562 7.018 1.00 0.00 H new ATOM 0 HB VAL A 33 6.514 2.238 6.526 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.504 3.042 8.861 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.385 3.968 7.833 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.753 2.737 8.951 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.976 0.678 8.385 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.249 0.253 8.446 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.212 -0.142 7.003 1.00 0.00 H new ATOM 522 N ASP A 34 4.867 3.499 4.667 1.00 0.00 N ATOM 523 CA ASP A 34 4.716 4.760 3.944 1.00 0.00 C ATOM 524 C ASP A 34 3.299 4.923 3.438 1.00 0.00 C ATOM 525 O ASP A 34 2.649 5.977 3.662 1.00 0.00 O ATOM 526 CB ASP A 34 5.698 4.856 2.774 1.00 0.00 C ATOM 527 CG ASP A 34 5.494 6.125 1.960 1.00 0.00 C ATOM 528 OD1 ASP A 34 5.983 7.203 2.373 1.00 0.00 O ATOM 529 OD2 ASP A 34 4.849 6.074 0.903 1.00 0.00 O ATOM 0 H ASP A 34 5.597 2.890 4.297 1.00 0.00 H new ATOM 0 HA ASP A 34 4.938 5.564 4.645 1.00 0.00 H new ATOM 0 HB2 ASP A 34 6.719 4.830 3.155 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.577 3.987 2.127 1.00 0.00 H new ATOM 534 N HIS A 35 2.796 3.870 2.811 1.00 0.00 N ATOM 535 CA HIS A 35 1.468 3.888 2.281 1.00 0.00 C ATOM 536 C HIS A 35 0.445 4.078 3.381 1.00 0.00 C ATOM 537 O HIS A 35 -0.310 5.006 3.324 1.00 0.00 O ATOM 538 CB HIS A 35 1.136 2.637 1.435 1.00 0.00 C ATOM 539 CG HIS A 35 -0.262 2.677 0.851 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.543 3.175 -0.390 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.447 2.369 1.402 1.00 0.00 C ATOM 542 CE1 HIS A 35 -1.846 3.188 -0.602 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.447 2.712 0.498 1.00 0.00 N ATOM 0 H HIS A 35 3.301 2.996 2.664 1.00 0.00 H new ATOM 0 HA HIS A 35 1.421 4.742 1.606 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.861 2.549 0.626 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.241 1.747 2.055 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.157 3.493 -1.060 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.598 1.931 2.378 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.340 3.523 -1.502 1.00 0.00 H new ATOM 551 N LEU A 36 0.437 3.222 4.399 1.00 0.00 N ATOM 552 CA LEU A 36 -0.602 3.324 5.431 1.00 0.00 C ATOM 553 C LEU A 36 -0.581 4.668 6.166 1.00 0.00 C ATOM 554 O LEU A 36 -1.619 5.144 6.621 1.00 0.00 O ATOM 555 CB LEU A 36 -0.651 2.086 6.376 1.00 0.00 C ATOM 556 CG LEU A 36 0.624 1.688 7.145 1.00 0.00 C ATOM 557 CD1 LEU A 36 0.943 2.643 8.294 1.00 0.00 C ATOM 558 CD2 LEU A 36 0.514 0.261 7.648 1.00 0.00 C ATOM 0 H LEU A 36 1.113 2.471 4.535 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.555 3.306 4.902 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.438 2.262 7.110 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.958 1.227 5.779 1.00 0.00 H new ATOM 0 HG LEU A 36 1.454 1.757 6.442 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.851 2.314 8.800 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.091 3.649 7.901 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.115 2.649 9.003 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.422 -0.005 8.189 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.344 0.175 8.315 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.385 -0.414 6.802 1.00 0.00 H new ATOM 570 N GLU A 37 0.583 5.280 6.233 1.00 0.00 N ATOM 571 CA GLU A 37 0.729 6.586 6.837 1.00 0.00 C ATOM 572 C GLU A 37 0.155 7.689 5.920 1.00 0.00 C ATOM 573 O GLU A 37 -0.597 8.564 6.369 1.00 0.00 O ATOM 574 CB GLU A 37 2.218 6.864 7.121 1.00 0.00 C ATOM 575 CG GLU A 37 2.515 8.238 7.717 1.00 0.00 C ATOM 576 CD GLU A 37 1.914 8.432 9.085 1.00 0.00 C ATOM 577 OE1 GLU A 37 0.704 8.690 9.196 1.00 0.00 O ATOM 578 OE2 GLU A 37 2.646 8.332 10.085 1.00 0.00 O ATOM 0 H GLU A 37 1.452 4.887 5.871 1.00 0.00 H new ATOM 0 HA GLU A 37 0.170 6.596 7.773 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.591 6.100 7.803 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.776 6.760 6.190 1.00 0.00 H new ATOM 0 HG2 GLU A 37 3.595 8.375 7.778 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.134 9.008 7.047 1.00 0.00 H new ATOM 585 N ASN A 38 0.428 7.598 4.630 1.00 0.00 N ATOM 586 CA ASN A 38 0.136 8.684 3.733 1.00 0.00 C ATOM 587 C ASN A 38 -1.150 8.453 3.009 1.00 0.00 C ATOM 588 O ASN A 38 -1.666 9.338 2.330 1.00 0.00 O ATOM 589 CB ASN A 38 1.317 8.864 2.752 1.00 0.00 C ATOM 590 CG ASN A 38 1.108 9.947 1.710 1.00 0.00 C ATOM 591 OD1 ASN A 38 0.619 9.683 0.605 1.00 0.00 O ATOM 592 ND2 ASN A 38 1.469 11.146 2.038 1.00 0.00 N ATOM 0 H ASN A 38 0.851 6.782 4.188 1.00 0.00 H new ATOM 0 HA ASN A 38 0.013 9.602 4.307 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.216 9.096 3.323 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.498 7.917 2.243 1.00 0.00 H new ATOM 0 HD21 ASN A 38 1.354 11.913 1.375 1.00 0.00 H new ATOM 0 HD22 ASN A 38 1.869 11.324 2.959 1.00 0.00 H new ATOM 599 N HIS A 39 -1.717 7.302 3.198 1.00 0.00 N ATOM 600 CA HIS A 39 -2.843 6.967 2.413 1.00 0.00 C ATOM 601 C HIS A 39 -4.103 7.703 2.834 1.00 0.00 C ATOM 602 O HIS A 39 -4.195 8.170 3.978 1.00 0.00 O ATOM 603 CB HIS A 39 -3.049 5.461 2.258 1.00 0.00 C ATOM 604 CG HIS A 39 -3.933 4.722 3.258 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.660 3.608 2.866 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.186 4.906 4.571 1.00 0.00 C ATOM 607 CE1 HIS A 39 -5.347 3.149 3.924 1.00 0.00 C ATOM 608 NE2 HIS A 39 -5.059 3.924 4.953 1.00 0.00 N ATOM 0 H HIS A 39 -1.421 6.599 3.875 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.613 7.329 1.411 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.462 5.287 1.264 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.065 4.992 2.281 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.777 5.682 5.201 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -6.014 2.300 3.932 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.433 3.808 5.895 1.00 0.00 H new ATOM 616 N CYS A 40 -5.049 7.780 1.922 1.00 0.00 N ATOM 617 CA CYS A 40 -6.309 8.458 2.135 1.00 0.00 C ATOM 618 C CYS A 40 -7.037 7.927 3.373 1.00 0.00 C ATOM 619 O CYS A 40 -7.516 6.775 3.401 1.00 0.00 O ATOM 620 CB CYS A 40 -7.188 8.328 0.887 1.00 0.00 C ATOM 621 SG CYS A 40 -8.781 9.186 0.980 1.00 0.00 S ATOM 0 H CYS A 40 -4.961 7.365 0.994 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.100 9.513 2.315 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.635 8.712 0.030 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.372 7.270 0.699 1.00 0.00 H new ATOM 0 HG CYS A 40 -9.435 9.008 -0.129 1.00 0.00 H new ATOM 627 N ALA A 41 -7.102 8.774 4.380 1.00 0.00 N ATOM 628 CA ALA A 41 -7.732 8.487 5.652 1.00 0.00 C ATOM 629 C ALA A 41 -9.226 8.274 5.493 1.00 0.00 C ATOM 630 O ALA A 41 -9.824 8.677 4.485 1.00 0.00 O ATOM 631 CB ALA A 41 -7.456 9.606 6.640 1.00 0.00 C ATOM 0 H ALA A 41 -6.704 9.712 4.334 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.304 7.562 6.039 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.935 9.377 7.592 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.381 9.703 6.789 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.854 10.543 6.249 1.00 0.00 H new ATOM 637 N GLY A 42 -9.806 7.594 6.440 1.00 0.00 N ATOM 638 CA GLY A 42 -11.222 7.327 6.400 1.00 0.00 C ATOM 639 C GLY A 42 -11.489 5.933 5.913 1.00 0.00 C ATOM 640 O GLY A 42 -12.617 5.583 5.576 1.00 0.00 O ATOM 0 H GLY A 42 -9.322 7.212 7.253 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.649 7.458 7.394 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.714 8.046 5.745 1.00 0.00 H new ATOM 644 N ALA A 43 -10.438 5.136 5.883 1.00 0.00 N ATOM 645 CA ALA A 43 -10.492 3.766 5.416 1.00 0.00 C ATOM 646 C ALA A 43 -11.213 2.902 6.423 1.00 0.00 C ATOM 647 O ALA A 43 -10.768 2.758 7.571 1.00 0.00 O ATOM 648 CB ALA A 43 -9.085 3.238 5.177 1.00 0.00 C ATOM 0 H ALA A 43 -9.509 5.428 6.187 1.00 0.00 H new ATOM 0 HA ALA A 43 -11.040 3.736 4.474 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.138 2.207 4.826 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.589 3.852 4.426 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.519 3.276 6.108 1.00 0.00 H new ATOM 654 N SER A 44 -12.345 2.408 6.043 1.00 0.00 N ATOM 655 CA SER A 44 -13.118 1.537 6.873 1.00 0.00 C ATOM 656 C SER A 44 -13.842 0.533 5.975 1.00 0.00 C ATOM 657 O SER A 44 -14.954 0.824 5.508 1.00 0.00 O ATOM 658 CB SER A 44 -14.102 2.360 7.713 1.00 0.00 C ATOM 659 OG SER A 44 -13.399 3.348 8.470 1.00 0.00 O ATOM 660 OXT SER A 44 -13.257 -0.520 5.670 1.00 0.00 O ATOM 0 H SER A 44 -12.767 2.599 5.134 1.00 0.00 H new ATOM 0 HA SER A 44 -12.477 0.991 7.565 1.00 0.00 H new ATOM 0 HB2 SER A 44 -14.832 2.841 7.063 1.00 0.00 H new ATOM 0 HB3 SER A 44 -14.656 1.704 8.384 1.00 0.00 H new ATOM 0 HG SER A 44 -14.037 3.868 9.001 1.00 0.00 H new TER 666 SER A 44 HETATM 667 ZN ZN A 101 -4.505 2.765 0.947 1.00 0.00 ZN