USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 200 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 22 HIS : no HD1:sc= 1.33 K(o=1.4,f=-10!) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0.0831 USER MOD Set 2.1: A 14 THR OG1 : rot 133:sc= 1.5 USER MOD Set 2.2: A 17 CYS SG : rot -21:sc= 0.869 USER MOD Set 3.1: A 12 CYS SG : rot 110:sc= -1.05 USER MOD Set 3.2: A 30 HIS : no HE2:sc= -1.09 K(o=-2.1,f=-6.4!) USER MOD Single : A 11 LYS NZ :NH3+ 170:sc= 2.41 (180deg=2.23) USER MOD Single : A 20 SER OG : rot 106:sc= 1.23 USER MOD Single : A 26 ASN : amide:sc= -0.106 X(o=-0.11,f=-0.41) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.127 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 CYS SG : rot -46:sc= -3.48! USER MOD ----------------------------------------------------------------- ATOM 15 N LEU A 10 -4.702 -7.196 -8.861 1.00 0.00 N ATOM 16 CA LEU A 10 -5.794 -7.690 -8.025 1.00 0.00 C ATOM 17 C LEU A 10 -5.249 -8.383 -6.782 1.00 0.00 C ATOM 18 O LEU A 10 -6.007 -8.780 -5.894 1.00 0.00 O ATOM 19 CB LEU A 10 -6.672 -8.668 -8.815 1.00 0.00 C ATOM 20 CG LEU A 10 -7.285 -8.109 -10.101 1.00 0.00 C ATOM 21 CD1 LEU A 10 -7.920 -9.223 -10.915 1.00 0.00 C ATOM 22 CD2 LEU A 10 -8.316 -7.033 -9.785 1.00 0.00 C ATOM 0 HA LEU A 10 -6.397 -6.836 -7.717 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.074 -9.543 -9.068 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.479 -9.010 -8.167 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.486 -7.658 -10.690 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -8.351 -8.808 -11.826 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -7.161 -9.961 -11.176 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -8.704 -9.701 -10.328 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -8.739 -6.650 -10.714 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.111 -7.459 -9.173 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.837 -6.219 -9.241 1.00 0.00 H new ATOM 34 N LYS A 11 -3.932 -8.528 -6.723 1.00 0.00 N ATOM 35 CA LYS A 11 -3.283 -9.173 -5.592 1.00 0.00 C ATOM 36 C LYS A 11 -1.846 -8.683 -5.471 1.00 0.00 C ATOM 37 O LYS A 11 -1.251 -8.244 -6.457 1.00 0.00 O ATOM 38 CB LYS A 11 -3.311 -10.702 -5.759 1.00 0.00 C ATOM 39 CG LYS A 11 -3.411 -11.477 -4.447 1.00 0.00 C ATOM 40 CD LYS A 11 -2.040 -11.739 -3.827 1.00 0.00 C ATOM 41 CE LYS A 11 -1.268 -12.819 -4.574 1.00 0.00 C ATOM 42 NZ LYS A 11 0.139 -12.924 -4.099 1.00 0.00 N ATOM 0 H LYS A 11 -3.291 -8.206 -7.448 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.824 -8.915 -4.682 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.157 -10.971 -6.391 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.408 -11.015 -6.284 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.026 -10.917 -3.742 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.915 -12.427 -4.625 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.461 -10.816 -3.826 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.165 -12.038 -2.786 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.768 -13.779 -4.444 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.275 -12.598 -5.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.580 -13.773 -4.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.670 -12.081 -4.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.151 -12.991 -3.061 1.00 0.00 H new ATOM 56 N CYS A 12 -1.307 -8.750 -4.264 1.00 0.00 N ATOM 57 CA CYS A 12 0.060 -8.328 -4.003 1.00 0.00 C ATOM 58 C CYS A 12 1.044 -9.159 -4.819 1.00 0.00 C ATOM 59 O CYS A 12 1.001 -10.393 -4.786 1.00 0.00 O ATOM 60 CB CYS A 12 0.364 -8.468 -2.510 1.00 0.00 C ATOM 61 SG CYS A 12 -1.045 -9.046 -1.536 1.00 0.00 S ATOM 0 H CYS A 12 -1.801 -9.096 -3.442 1.00 0.00 H new ATOM 0 HA CYS A 12 0.168 -7.284 -4.297 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.194 -9.162 -2.380 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.692 -7.503 -2.122 1.00 0.00 H new ATOM 0 HG CYS A 12 -0.820 -10.259 -1.125 1.00 0.00 H new ATOM 67 N PRO A 13 1.929 -8.487 -5.582 1.00 0.00 N ATOM 68 CA PRO A 13 2.931 -9.163 -6.414 1.00 0.00 C ATOM 69 C PRO A 13 3.836 -10.087 -5.599 1.00 0.00 C ATOM 70 O PRO A 13 4.341 -11.090 -6.110 1.00 0.00 O ATOM 71 CB PRO A 13 3.748 -8.012 -7.008 1.00 0.00 C ATOM 72 CG PRO A 13 2.855 -6.822 -6.934 1.00 0.00 C ATOM 73 CD PRO A 13 2.010 -7.017 -5.705 1.00 0.00 C ATOM 0 HA PRO A 13 2.465 -9.803 -7.164 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.667 -7.850 -6.445 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.037 -8.224 -8.037 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.435 -5.902 -6.867 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.234 -6.743 -7.826 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.467 -6.564 -4.826 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.024 -6.567 -5.819 1.00 0.00 H new ATOM 81 N THR A 14 4.027 -9.745 -4.331 1.00 0.00 N ATOM 82 CA THR A 14 4.862 -10.526 -3.433 1.00 0.00 C ATOM 83 C THR A 14 4.312 -11.946 -3.260 1.00 0.00 C ATOM 84 O THR A 14 3.181 -12.132 -2.808 1.00 0.00 O ATOM 85 CB THR A 14 4.957 -9.835 -2.063 1.00 0.00 C ATOM 86 OG1 THR A 14 3.899 -8.870 -1.942 1.00 0.00 O ATOM 87 CG2 THR A 14 6.305 -9.143 -1.895 1.00 0.00 C ATOM 0 H THR A 14 3.608 -8.921 -3.899 1.00 0.00 H new ATOM 0 HA THR A 14 5.856 -10.595 -3.874 1.00 0.00 H new ATOM 0 HB THR A 14 4.861 -10.591 -1.284 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.464 -8.969 -1.069 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.348 -8.662 -0.918 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.104 -9.880 -1.972 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.428 -8.392 -2.675 1.00 0.00 H new ATOM 95 N PRO A 15 5.104 -12.963 -3.643 1.00 0.00 N ATOM 96 CA PRO A 15 4.700 -14.374 -3.542 1.00 0.00 C ATOM 97 C PRO A 15 4.424 -14.810 -2.107 1.00 0.00 C ATOM 98 O PRO A 15 3.680 -15.762 -1.871 1.00 0.00 O ATOM 99 CB PRO A 15 5.906 -15.139 -4.102 1.00 0.00 C ATOM 100 CG PRO A 15 6.662 -14.141 -4.907 1.00 0.00 C ATOM 101 CD PRO A 15 6.448 -12.821 -4.227 1.00 0.00 C ATOM 0 HA PRO A 15 3.769 -14.559 -4.079 1.00 0.00 H new ATOM 0 HB2 PRO A 15 6.522 -15.545 -3.300 1.00 0.00 H new ATOM 0 HB3 PRO A 15 5.587 -15.981 -4.717 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.722 -14.393 -4.947 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.302 -14.114 -5.935 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.202 -12.634 -3.463 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.496 -11.991 -4.932 1.00 0.00 H new ATOM 109 N GLY A 16 5.017 -14.108 -1.155 1.00 0.00 N ATOM 110 CA GLY A 16 4.825 -14.445 0.240 1.00 0.00 C ATOM 111 C GLY A 16 3.654 -13.708 0.856 1.00 0.00 C ATOM 112 O GLY A 16 3.438 -13.775 2.067 1.00 0.00 O ATOM 0 H GLY A 16 5.629 -13.309 -1.323 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.664 -15.519 0.333 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.732 -14.209 0.796 1.00 0.00 H new ATOM 116 N CYS A 17 2.907 -12.994 0.031 1.00 0.00 N ATOM 117 CA CYS A 17 1.749 -12.252 0.497 1.00 0.00 C ATOM 118 C CYS A 17 0.470 -12.874 -0.055 1.00 0.00 C ATOM 119 O CYS A 17 0.257 -12.919 -1.270 1.00 0.00 O ATOM 120 CB CYS A 17 1.855 -10.784 0.084 1.00 0.00 C ATOM 121 SG CYS A 17 3.188 -9.882 0.911 1.00 0.00 S ATOM 0 H CYS A 17 3.084 -12.913 -0.970 1.00 0.00 H new ATOM 0 HA CYS A 17 1.717 -12.300 1.585 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.008 -10.730 -0.994 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.908 -10.288 0.297 1.00 0.00 H new ATOM 0 HG CYS A 17 3.526 -10.508 1.999 1.00 0.00 H new ATOM 127 N ASP A 18 -0.373 -13.356 0.850 1.00 0.00 N ATOM 128 CA ASP A 18 -1.633 -13.992 0.479 1.00 0.00 C ATOM 129 C ASP A 18 -2.653 -12.959 0.017 1.00 0.00 C ATOM 130 O ASP A 18 -3.380 -13.181 -0.951 1.00 0.00 O ATOM 131 CB ASP A 18 -2.188 -14.809 1.656 1.00 0.00 C ATOM 132 CG ASP A 18 -2.546 -13.956 2.859 1.00 0.00 C ATOM 133 OD1 ASP A 18 -1.645 -13.285 3.409 1.00 0.00 O ATOM 134 OD2 ASP A 18 -3.729 -13.954 3.258 1.00 0.00 O ATOM 0 H ASP A 18 -0.205 -13.318 1.855 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.439 -14.668 -0.354 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.074 -15.352 1.327 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.450 -15.554 1.953 1.00 0.00 H new ATOM 139 N GLY A 19 -2.698 -11.827 0.700 1.00 0.00 N ATOM 140 CA GLY A 19 -3.622 -10.777 0.321 1.00 0.00 C ATOM 141 C GLY A 19 -4.689 -10.492 1.362 1.00 0.00 C ATOM 142 O GLY A 19 -5.698 -9.861 1.054 1.00 0.00 O ATOM 0 H GLY A 19 -2.113 -11.615 1.508 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.060 -9.863 0.131 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.106 -11.053 -0.616 1.00 0.00 H new ATOM 146 N SER A 20 -4.484 -10.954 2.586 1.00 0.00 N ATOM 147 CA SER A 20 -5.445 -10.714 3.654 1.00 0.00 C ATOM 148 C SER A 20 -4.748 -10.071 4.851 1.00 0.00 C ATOM 149 O SER A 20 -3.564 -10.316 5.089 1.00 0.00 O ATOM 150 CB SER A 20 -6.121 -12.023 4.066 1.00 0.00 C ATOM 151 OG SER A 20 -6.127 -12.952 2.990 1.00 0.00 O ATOM 0 H SER A 20 -3.665 -11.495 2.865 1.00 0.00 H new ATOM 0 HA SER A 20 -6.213 -10.031 3.290 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.599 -12.453 4.920 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.144 -11.824 4.385 1.00 0.00 H new ATOM 0 HG SER A 20 -5.466 -13.655 3.161 1.00 0.00 H new ATOM 157 N GLY A 21 -5.472 -9.235 5.584 1.00 0.00 N ATOM 158 CA GLY A 21 -4.895 -8.572 6.740 1.00 0.00 C ATOM 159 C GLY A 21 -4.144 -7.302 6.366 1.00 0.00 C ATOM 160 O GLY A 21 -3.848 -7.077 5.189 1.00 0.00 O ATOM 0 H GLY A 21 -6.448 -9.003 5.400 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -5.687 -8.327 7.448 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.215 -9.257 7.247 1.00 0.00 H new ATOM 164 N HIS A 22 -3.831 -6.477 7.360 1.00 0.00 N ATOM 165 CA HIS A 22 -3.112 -5.227 7.131 1.00 0.00 C ATOM 166 C HIS A 22 -2.311 -4.847 8.373 1.00 0.00 C ATOM 167 O HIS A 22 -2.595 -5.329 9.470 1.00 0.00 O ATOM 168 CB HIS A 22 -4.092 -4.104 6.776 1.00 0.00 C ATOM 169 CG HIS A 22 -3.445 -2.915 6.132 1.00 0.00 C ATOM 170 ND1 HIS A 22 -3.355 -1.704 6.781 1.00 0.00 N ATOM 171 CD2 HIS A 22 -2.874 -2.808 4.912 1.00 0.00 C ATOM 172 CE1 HIS A 22 -2.733 -0.894 5.942 1.00 0.00 C ATOM 173 NE2 HIS A 22 -2.423 -1.519 4.797 1.00 0.00 N ATOM 0 H HIS A 22 -4.065 -6.652 8.337 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.426 -5.369 6.296 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -4.854 -4.499 6.104 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -4.603 -3.781 7.683 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -2.789 -3.588 4.170 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -2.504 0.140 6.152 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -1.943 -1.113 3.994 1.00 0.00 H new ATOM 181 N ILE A 23 -1.310 -3.993 8.199 1.00 0.00 N ATOM 182 CA ILE A 23 -0.479 -3.554 9.314 1.00 0.00 C ATOM 183 C ILE A 23 -1.182 -2.467 10.126 1.00 0.00 C ATOM 184 O ILE A 23 -1.475 -2.655 11.307 1.00 0.00 O ATOM 185 CB ILE A 23 0.898 -3.037 8.826 1.00 0.00 C ATOM 186 CG1 ILE A 23 1.761 -4.199 8.336 1.00 0.00 C ATOM 187 CG2 ILE A 23 1.624 -2.271 9.925 1.00 0.00 C ATOM 188 CD1 ILE A 23 2.145 -5.175 9.427 1.00 0.00 C ATOM 0 H ILE A 23 -1.054 -3.591 7.297 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.314 -4.421 9.953 1.00 0.00 H new ATOM 0 HB ILE A 23 0.721 -2.352 7.997 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.223 -4.735 7.554 1.00 0.00 H new ATOM 0 HG13 ILE A 23 2.668 -3.800 7.882 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.586 -1.922 9.550 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.022 -1.416 10.231 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.784 -2.927 10.781 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.757 -5.972 9.004 1.00 0.00 H new ATOM 0 HD12 ILE A 23 2.712 -4.654 10.199 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.244 -5.603 9.866 1.00 0.00 H new ATOM 200 N THR A 24 -1.455 -1.329 9.491 1.00 0.00 N ATOM 201 CA THR A 24 -2.118 -0.218 10.163 1.00 0.00 C ATOM 202 C THR A 24 -3.576 -0.539 10.451 1.00 0.00 C ATOM 203 O THR A 24 -4.146 -0.061 11.432 1.00 0.00 O ATOM 204 CB THR A 24 -2.043 1.063 9.316 1.00 0.00 C ATOM 205 OG1 THR A 24 -1.141 0.868 8.222 1.00 0.00 O ATOM 206 CG2 THR A 24 -1.581 2.242 10.155 1.00 0.00 C ATOM 0 H THR A 24 -1.227 -1.154 8.512 1.00 0.00 H new ATOM 0 HA THR A 24 -1.596 -0.057 11.106 1.00 0.00 H new ATOM 0 HB THR A 24 -3.041 1.281 8.934 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.098 1.686 7.684 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.536 3.136 9.533 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.283 2.404 10.973 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.592 2.033 10.562 1.00 0.00 H new ATOM 214 N GLY A 25 -4.171 -1.354 9.595 1.00 0.00 N ATOM 215 CA GLY A 25 -5.557 -1.728 9.775 1.00 0.00 C ATOM 216 C GLY A 25 -6.494 -0.808 9.025 1.00 0.00 C ATOM 217 O GLY A 25 -7.675 -0.704 9.359 1.00 0.00 O ATOM 0 H GLY A 25 -3.718 -1.764 8.778 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.704 -2.752 9.432 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.803 -1.709 10.837 1.00 0.00 H new ATOM 221 N ASN A 26 -5.966 -0.135 8.009 1.00 0.00 N ATOM 222 CA ASN A 26 -6.765 0.779 7.195 1.00 0.00 C ATOM 223 C ASN A 26 -7.455 0.000 6.084 1.00 0.00 C ATOM 224 O ASN A 26 -8.322 0.517 5.385 1.00 0.00 O ATOM 225 CB ASN A 26 -5.893 1.887 6.588 1.00 0.00 C ATOM 226 CG ASN A 26 -6.574 3.247 6.622 1.00 0.00 C ATOM 227 OD1 ASN A 26 -7.152 3.637 7.635 1.00 0.00 O ATOM 228 ND2 ASN A 26 -6.518 3.978 5.518 1.00 0.00 N ATOM 0 H ASN A 26 -4.988 -0.204 7.728 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.511 1.248 7.836 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.950 1.942 7.132 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.651 1.631 5.557 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.963 4.895 5.491 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.030 3.623 4.696 1.00 0.00 H new ATOM 235 N TYR A 27 -7.044 -1.251 5.927 1.00 0.00 N ATOM 236 CA TYR A 27 -7.608 -2.138 4.920 1.00 0.00 C ATOM 237 C TYR A 27 -7.968 -3.467 5.565 1.00 0.00 C ATOM 238 O TYR A 27 -7.397 -3.831 6.590 1.00 0.00 O ATOM 239 CB TYR A 27 -6.607 -2.390 3.784 1.00 0.00 C ATOM 240 CG TYR A 27 -6.230 -1.162 2.989 1.00 0.00 C ATOM 241 CD1 TYR A 27 -5.167 -0.360 3.375 1.00 0.00 C ATOM 242 CD2 TYR A 27 -6.931 -0.815 1.841 1.00 0.00 C ATOM 243 CE1 TYR A 27 -4.813 0.755 2.645 1.00 0.00 C ATOM 244 CE2 TYR A 27 -6.580 0.297 1.105 1.00 0.00 C ATOM 245 CZ TYR A 27 -5.520 1.080 1.510 1.00 0.00 C ATOM 246 OH TYR A 27 -5.168 2.190 0.773 1.00 0.00 O ATOM 0 H TYR A 27 -6.311 -1.679 6.493 1.00 0.00 H new ATOM 0 HA TYR A 27 -8.497 -1.663 4.504 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.701 -2.825 4.206 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.029 -3.130 3.104 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.606 -0.613 4.263 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.763 -1.425 1.520 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.984 1.371 2.963 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -7.134 0.554 0.214 1.00 0.00 H new ATOM 0 HH TYR A 27 -5.768 2.275 0.003 1.00 0.00 H new ATOM 256 N ALA A 28 -8.915 -4.180 4.977 1.00 0.00 N ATOM 257 CA ALA A 28 -9.311 -5.480 5.502 1.00 0.00 C ATOM 258 C ALA A 28 -8.459 -6.580 4.873 1.00 0.00 C ATOM 259 O ALA A 28 -8.304 -7.670 5.428 1.00 0.00 O ATOM 260 CB ALA A 28 -10.787 -5.734 5.249 1.00 0.00 C ATOM 0 H ALA A 28 -9.421 -3.885 4.142 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.148 -5.485 6.580 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -11.062 -6.710 5.649 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -11.379 -4.961 5.740 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -10.981 -5.713 4.177 1.00 0.00 H new ATOM 266 N SER A 29 -7.917 -6.286 3.700 1.00 0.00 N ATOM 267 CA SER A 29 -7.075 -7.224 2.979 1.00 0.00 C ATOM 268 C SER A 29 -6.087 -6.471 2.087 1.00 0.00 C ATOM 269 O SER A 29 -6.485 -5.823 1.121 1.00 0.00 O ATOM 270 CB SER A 29 -7.944 -8.165 2.137 1.00 0.00 C ATOM 271 OG SER A 29 -8.916 -8.821 2.945 1.00 0.00 O ATOM 0 H SER A 29 -8.049 -5.393 3.224 1.00 0.00 H new ATOM 0 HA SER A 29 -6.509 -7.817 3.698 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.442 -7.599 1.350 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.314 -8.906 1.646 1.00 0.00 H new ATOM 0 HG SER A 29 -9.459 -9.415 2.386 1.00 0.00 H new ATOM 277 N HIS A 30 -4.804 -6.524 2.444 1.00 0.00 N ATOM 278 CA HIS A 30 -3.761 -5.854 1.670 1.00 0.00 C ATOM 279 C HIS A 30 -3.658 -6.467 0.271 1.00 0.00 C ATOM 280 O HIS A 30 -3.933 -7.652 0.085 1.00 0.00 O ATOM 281 CB HIS A 30 -2.407 -5.945 2.396 1.00 0.00 C ATOM 282 CG HIS A 30 -1.777 -7.310 2.358 1.00 0.00 C ATOM 283 ND1 HIS A 30 -2.159 -8.365 3.162 1.00 0.00 N ATOM 284 CD2 HIS A 30 -0.774 -7.784 1.577 1.00 0.00 C ATOM 285 CE1 HIS A 30 -1.397 -9.420 2.846 1.00 0.00 C ATOM 286 NE2 HIS A 30 -0.541 -9.120 1.890 1.00 0.00 N ATOM 0 H HIS A 30 -4.463 -7.024 3.265 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.028 -4.802 1.570 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -1.719 -5.227 1.949 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.545 -5.650 3.436 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.892 -8.345 3.871 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.241 -7.215 0.830 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.474 -10.390 3.314 1.00 0.00 H new ATOM 294 N ARG A 31 -3.268 -5.662 -0.709 1.00 0.00 N ATOM 295 CA ARG A 31 -3.147 -6.145 -2.081 1.00 0.00 C ATOM 296 C ARG A 31 -1.913 -5.579 -2.779 1.00 0.00 C ATOM 297 O ARG A 31 -1.804 -5.625 -4.003 1.00 0.00 O ATOM 298 CB ARG A 31 -4.405 -5.792 -2.874 1.00 0.00 C ATOM 299 CG ARG A 31 -5.618 -6.617 -2.476 1.00 0.00 C ATOM 300 CD ARG A 31 -5.441 -8.077 -2.857 1.00 0.00 C ATOM 301 NE ARG A 31 -6.017 -8.980 -1.864 1.00 0.00 N ATOM 302 CZ ARG A 31 -6.716 -10.071 -2.173 1.00 0.00 C ATOM 303 NH1 ARG A 31 -6.979 -10.359 -3.447 1.00 0.00 N ATOM 304 NH2 ARG A 31 -7.158 -10.874 -1.212 1.00 0.00 N ATOM 0 H ARG A 31 -3.031 -4.678 -0.582 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.034 -7.228 -2.039 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.631 -4.735 -2.732 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.209 -5.936 -3.936 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.779 -6.536 -1.401 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.508 -6.217 -2.962 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.909 -8.258 -3.825 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.379 -8.295 -2.971 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.876 -8.763 -0.877 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.645 -9.743 -4.188 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.514 -11.195 -3.681 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.962 -10.656 -0.235 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.693 -11.709 -1.451 1.00 0.00 H new ATOM 318 N SER A 32 -0.975 -5.067 -1.995 1.00 0.00 N ATOM 319 CA SER A 32 0.250 -4.490 -2.535 1.00 0.00 C ATOM 320 C SER A 32 1.245 -4.249 -1.410 1.00 0.00 C ATOM 321 O SER A 32 1.053 -4.745 -0.299 1.00 0.00 O ATOM 322 CB SER A 32 -0.062 -3.178 -3.262 1.00 0.00 C ATOM 323 OG SER A 32 -1.088 -2.464 -2.595 1.00 0.00 O ATOM 0 H SER A 32 -1.039 -5.039 -0.977 1.00 0.00 H new ATOM 0 HA SER A 32 0.688 -5.186 -3.250 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.837 -2.565 -3.317 1.00 0.00 H new ATOM 0 HB3 SER A 32 -0.367 -3.389 -4.287 1.00 0.00 H new ATOM 0 HG SER A 32 -1.270 -1.629 -3.075 1.00 0.00 H new ATOM 329 N LEU A 33 2.287 -3.469 -1.692 1.00 0.00 N ATOM 330 CA LEU A 33 3.305 -3.149 -0.697 1.00 0.00 C ATOM 331 C LEU A 33 2.796 -2.074 0.254 1.00 0.00 C ATOM 332 O LEU A 33 3.536 -1.561 1.091 1.00 0.00 O ATOM 333 CB LEU A 33 4.591 -2.672 -1.377 1.00 0.00 C ATOM 334 CG LEU A 33 5.161 -3.617 -2.437 1.00 0.00 C ATOM 335 CD1 LEU A 33 6.457 -3.057 -3.000 1.00 0.00 C ATOM 336 CD2 LEU A 33 5.386 -5.004 -1.853 1.00 0.00 C ATOM 0 H LEU A 33 2.447 -3.046 -2.606 1.00 0.00 H new ATOM 0 HA LEU A 33 3.522 -4.053 -0.129 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.399 -1.705 -1.842 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.350 -2.512 -0.611 1.00 0.00 H new ATOM 0 HG LEU A 33 4.439 -3.703 -3.249 1.00 0.00 H new ATOM 0 HD11 LEU A 33 6.851 -3.739 -3.753 1.00 0.00 H new ATOM 0 HD12 LEU A 33 6.266 -2.085 -3.455 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.184 -2.944 -2.196 1.00 0.00 H new ATOM 0 HD21 LEU A 33 5.792 -5.661 -2.622 1.00 0.00 H new ATOM 0 HD22 LEU A 33 6.090 -4.940 -1.023 1.00 0.00 H new ATOM 0 HD23 LEU A 33 4.438 -5.406 -1.495 1.00 0.00 H new ATOM 348 N SER A 34 1.522 -1.744 0.110 1.00 0.00 N ATOM 349 CA SER A 34 0.889 -0.740 0.936 1.00 0.00 C ATOM 350 C SER A 34 0.482 -1.314 2.299 1.00 0.00 C ATOM 351 O SER A 34 -0.704 -1.412 2.615 1.00 0.00 O ATOM 352 CB SER A 34 -0.325 -0.165 0.205 1.00 0.00 C ATOM 353 OG SER A 34 -0.051 1.126 -0.337 1.00 0.00 O ATOM 0 H SER A 34 0.903 -2.166 -0.582 1.00 0.00 H new ATOM 0 HA SER A 34 1.606 0.059 1.121 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.621 -0.841 -0.597 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.167 -0.099 0.894 1.00 0.00 H new ATOM 0 HG SER A 34 -0.847 1.463 -0.798 1.00 0.00 H new ATOM 359 N GLY A 35 1.478 -1.712 3.090 1.00 0.00 N ATOM 360 CA GLY A 35 1.217 -2.246 4.415 1.00 0.00 C ATOM 361 C GLY A 35 1.047 -3.755 4.443 1.00 0.00 C ATOM 362 O GLY A 35 0.001 -4.253 4.868 1.00 0.00 O ATOM 0 H GLY A 35 2.465 -1.673 2.834 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.038 -1.969 5.077 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.316 -1.780 4.814 1.00 0.00 H new ATOM 366 N CYS A 36 2.064 -4.486 4.005 1.00 0.00 N ATOM 367 CA CYS A 36 2.005 -5.943 4.000 1.00 0.00 C ATOM 368 C CYS A 36 2.329 -6.495 5.388 1.00 0.00 C ATOM 369 O CYS A 36 3.387 -6.211 5.943 1.00 0.00 O ATOM 370 CB CYS A 36 2.994 -6.517 2.985 1.00 0.00 C ATOM 371 SG CYS A 36 3.252 -5.483 1.529 1.00 0.00 S ATOM 0 H CYS A 36 2.937 -4.096 3.650 1.00 0.00 H new ATOM 0 HA CYS A 36 0.993 -6.238 3.721 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.953 -6.674 3.479 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.638 -7.495 2.662 1.00 0.00 H new ATOM 0 HG CYS A 36 2.103 -5.074 1.078 1.00 0.00 H new ATOM 377 N PRO A 37 1.419 -7.290 5.972 1.00 0.00 N ATOM 378 CA PRO A 37 1.624 -7.887 7.295 1.00 0.00 C ATOM 379 C PRO A 37 2.683 -8.991 7.278 1.00 0.00 C ATOM 380 O PRO A 37 3.209 -9.382 8.320 1.00 0.00 O ATOM 381 CB PRO A 37 0.249 -8.462 7.639 1.00 0.00 C ATOM 382 CG PRO A 37 -0.396 -8.718 6.322 1.00 0.00 C ATOM 383 CD PRO A 37 0.115 -7.648 5.398 1.00 0.00 C ATOM 0 HA PRO A 37 1.989 -7.160 8.020 1.00 0.00 H new ATOM 0 HB2 PRO A 37 0.338 -9.379 8.221 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.335 -7.761 8.236 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.142 -9.710 5.949 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.482 -8.677 6.404 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.214 -8.014 4.376 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.558 -6.791 5.366 1.00 0.00 H new ATOM 391 N ARG A 38 2.989 -9.493 6.090 1.00 0.00 N ATOM 392 CA ARG A 38 3.987 -10.539 5.941 1.00 0.00 C ATOM 393 C ARG A 38 5.065 -10.095 4.963 1.00 0.00 C ATOM 394 O ARG A 38 5.093 -10.526 3.809 1.00 0.00 O ATOM 395 CB ARG A 38 3.342 -11.846 5.468 1.00 0.00 C ATOM 396 CG ARG A 38 2.470 -12.509 6.523 1.00 0.00 C ATOM 397 CD ARG A 38 0.997 -12.474 6.139 1.00 0.00 C ATOM 398 NE ARG A 38 0.144 -12.196 7.290 1.00 0.00 N ATOM 399 CZ ARG A 38 -1.190 -12.199 7.254 1.00 0.00 C ATOM 400 NH1 ARG A 38 -1.834 -12.506 6.134 1.00 0.00 N ATOM 401 NH2 ARG A 38 -1.884 -11.905 8.343 1.00 0.00 N ATOM 0 H ARG A 38 2.559 -9.192 5.215 1.00 0.00 H new ATOM 0 HA ARG A 38 4.444 -10.721 6.914 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.738 -11.644 4.583 1.00 0.00 H new ATOM 0 HB3 ARG A 38 4.126 -12.541 5.167 1.00 0.00 H new ATOM 0 HG2 ARG A 38 2.786 -13.543 6.659 1.00 0.00 H new ATOM 0 HG3 ARG A 38 2.609 -12.005 7.479 1.00 0.00 H new ATOM 0 HD2 ARG A 38 0.838 -11.712 5.376 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.713 -13.430 5.699 1.00 0.00 H new ATOM 0 HE ARG A 38 0.597 -11.986 8.180 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -1.309 -12.742 5.292 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -2.854 -12.506 6.116 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -1.399 -11.676 9.211 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -2.904 -11.908 8.314 1.00 0.00 H new ATOM 415 N ALA A 39 5.931 -9.207 5.427 1.00 0.00 N ATOM 416 CA ALA A 39 7.017 -8.689 4.610 1.00 0.00 C ATOM 417 C ALA A 39 8.329 -9.355 4.999 1.00 0.00 C ATOM 418 O ALA A 39 8.878 -9.009 6.066 1.00 0.00 O ATOM 419 CB ALA A 39 7.124 -7.178 4.761 1.00 0.00 C ATOM 420 OXT ALA A 39 8.805 -10.231 4.246 1.00 0.00 O ATOM 0 H ALA A 39 5.901 -8.828 6.373 1.00 0.00 H new ATOM 0 HA ALA A 39 6.805 -8.916 3.565 1.00 0.00 H new ATOM 0 HB1 ALA A 39 7.942 -6.808 4.143 1.00 0.00 H new ATOM 0 HB2 ALA A 39 6.190 -6.714 4.444 1.00 0.00 H new ATOM 0 HB3 ALA A 39 7.317 -6.929 5.805 1.00 0.00 H new