USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 208 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 Single : A 1 VAL N :NH3+ 151:sc= -1.55! (180deg=-2.74!) USER MOD Single : A 3 HIS : no HE2:sc= -0.73! C(o=-0.73!,f=-7.4!) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -48:sc= 0.57 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -7.872 9.378 -0.075 1.00 0.00 N ATOM 2 CA VAL A 1 -6.848 8.327 -0.333 1.00 0.00 C ATOM 3 C VAL A 1 -5.981 8.115 0.912 1.00 0.00 C ATOM 4 O VAL A 1 -6.133 8.795 1.907 1.00 0.00 O ATOM 5 CB VAL A 1 -6.005 8.870 -1.487 1.00 0.00 C ATOM 6 CG1 VAL A 1 -6.844 8.893 -2.767 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.544 10.291 -1.156 1.00 0.00 C ATOM 0 H1 VAL A 1 -8.108 9.859 -0.966 1.00 0.00 H new ATOM 0 H2 VAL A 1 -8.729 8.939 0.319 1.00 0.00 H new ATOM 0 H3 VAL A 1 -7.495 10.071 0.603 1.00 0.00 H new ATOM 0 HA VAL A 1 -7.297 7.364 -0.574 1.00 0.00 H new ATOM 0 HB VAL A 1 -5.136 8.229 -1.634 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -6.242 9.280 -3.589 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -7.174 7.882 -3.004 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.714 9.534 -2.621 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -4.943 10.679 -1.978 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -6.414 10.931 -1.009 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -4.946 10.277 -0.245 1.00 0.00 H new ATOM 17 N VAL A 2 -5.074 7.179 0.863 1.00 0.00 N ATOM 18 CA VAL A 2 -4.196 6.925 2.042 1.00 0.00 C ATOM 19 C VAL A 2 -2.744 6.753 1.585 1.00 0.00 C ATOM 20 O VAL A 2 -2.246 5.652 1.461 1.00 0.00 O ATOM 21 CB VAL A 2 -4.727 5.630 2.659 1.00 0.00 C ATOM 22 CG1 VAL A 2 -3.723 5.104 3.687 1.00 0.00 C ATOM 23 CG2 VAL A 2 -6.064 5.907 3.351 1.00 0.00 C ATOM 0 H VAL A 2 -4.902 6.578 0.057 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.209 7.748 2.757 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.868 4.886 1.875 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.102 4.181 4.126 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.769 4.908 3.197 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.582 5.848 4.471 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.444 4.985 3.791 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.921 6.651 4.135 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.781 6.282 2.621 1.00 0.00 H new ATOM 33 N HIS A 3 -2.065 7.839 1.330 1.00 0.00 N ATOM 34 CA HIS A 3 -0.647 7.748 0.873 1.00 0.00 C ATOM 35 C HIS A 3 0.124 6.721 1.707 1.00 0.00 C ATOM 36 O HIS A 3 0.365 6.913 2.882 1.00 0.00 O ATOM 37 CB HIS A 3 -0.065 9.152 1.077 1.00 0.00 C ATOM 38 CG HIS A 3 -0.555 9.731 2.378 1.00 0.00 C ATOM 39 ND1 HIS A 3 -0.796 8.945 3.495 1.00 0.00 N ATOM 40 CD2 HIS A 3 -0.854 11.018 2.754 1.00 0.00 C ATOM 41 CE1 HIS A 3 -1.220 9.759 4.479 1.00 0.00 C ATOM 42 NE2 HIS A 3 -1.274 11.032 4.081 1.00 0.00 N ATOM 0 H HIS A 3 -2.431 8.787 1.418 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.576 7.425 -0.166 1.00 0.00 H new ATOM 0 HB2 HIS A 3 1.024 9.106 1.078 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -0.356 9.799 0.249 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -0.674 7.934 3.559 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -0.775 11.887 2.117 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -1.485 9.423 5.471 1.00 0.00 H new ATOM 50 N CYS A 4 0.520 5.634 1.103 1.00 0.00 N ATOM 51 CA CYS A 4 1.284 4.598 1.855 1.00 0.00 C ATOM 52 C CYS A 4 2.711 5.089 2.109 1.00 0.00 C ATOM 53 O CYS A 4 3.377 4.654 3.027 1.00 0.00 O ATOM 54 CB CYS A 4 1.292 3.372 0.942 1.00 0.00 C ATOM 55 SG CYS A 4 -0.125 2.318 1.335 1.00 0.00 S ATOM 0 H CYS A 4 0.348 5.418 0.121 1.00 0.00 H new ATOM 0 HA CYS A 4 0.842 4.376 2.827 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.249 3.682 -0.102 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.220 2.815 1.071 1.00 0.00 H new ATOM 60 N ASP A 5 3.179 5.997 1.298 1.00 0.00 N ATOM 61 CA ASP A 5 4.560 6.527 1.481 1.00 0.00 C ATOM 62 C ASP A 5 4.694 7.874 0.763 1.00 0.00 C ATOM 63 O ASP A 5 3.840 8.732 0.876 1.00 0.00 O ATOM 64 CB ASP A 5 5.472 5.475 0.846 1.00 0.00 C ATOM 65 CG ASP A 5 5.261 5.462 -0.669 1.00 0.00 C ATOM 66 OD1 ASP A 5 4.120 5.359 -1.088 1.00 0.00 O ATOM 67 OD2 ASP A 5 6.244 5.558 -1.384 1.00 0.00 O ATOM 0 H ASP A 5 2.663 6.396 0.514 1.00 0.00 H new ATOM 0 HA ASP A 5 4.813 6.698 2.527 1.00 0.00 H new ATOM 0 HB2 ASP A 5 6.514 5.696 1.077 1.00 0.00 H new ATOM 0 HB3 ASP A 5 5.255 4.491 1.262 1.00 0.00 H new ATOM 72 N MET A 6 5.753 8.075 0.025 1.00 0.00 N ATOM 73 CA MET A 6 5.921 9.369 -0.694 1.00 0.00 C ATOM 74 C MET A 6 5.078 9.375 -1.972 1.00 0.00 C ATOM 75 O MET A 6 4.436 10.354 -2.300 1.00 0.00 O ATOM 76 CB MET A 6 7.410 9.444 -1.032 1.00 0.00 C ATOM 77 CG MET A 6 7.648 10.578 -2.030 1.00 0.00 C ATOM 78 SD MET A 6 8.330 9.900 -3.563 1.00 0.00 S ATOM 79 CE MET A 6 7.822 11.253 -4.652 1.00 0.00 C ATOM 0 H MET A 6 6.506 7.401 -0.110 1.00 0.00 H new ATOM 0 HA MET A 6 5.597 10.220 -0.096 1.00 0.00 H new ATOM 0 HB2 MET A 6 7.992 9.614 -0.126 1.00 0.00 H new ATOM 0 HB3 MET A 6 7.747 8.497 -1.454 1.00 0.00 H new ATOM 0 HG2 MET A 6 6.713 11.099 -2.235 1.00 0.00 H new ATOM 0 HG3 MET A 6 8.335 11.311 -1.607 1.00 0.00 H new ATOM 0 HE1 MET A 6 8.146 11.041 -5.671 1.00 0.00 H new ATOM 0 HE2 MET A 6 6.737 11.350 -4.629 1.00 0.00 H new ATOM 0 HE3 MET A 6 8.277 12.184 -4.313 1.00 0.00 H new ATOM 89 N GLU A 7 5.073 8.288 -2.697 1.00 0.00 N ATOM 90 CA GLU A 7 4.272 8.230 -3.954 1.00 0.00 C ATOM 91 C GLU A 7 3.263 7.080 -3.880 1.00 0.00 C ATOM 92 O GLU A 7 2.067 7.283 -3.947 1.00 0.00 O ATOM 93 CB GLU A 7 5.295 7.976 -5.062 1.00 0.00 C ATOM 94 CG GLU A 7 4.570 7.693 -6.380 1.00 0.00 C ATOM 95 CD GLU A 7 4.456 8.985 -7.189 1.00 0.00 C ATOM 96 OE1 GLU A 7 5.439 9.705 -7.260 1.00 0.00 O ATOM 97 OE2 GLU A 7 3.388 9.234 -7.724 1.00 0.00 O ATOM 0 H GLU A 7 5.589 7.437 -2.473 1.00 0.00 H new ATOM 0 HA GLU A 7 3.703 9.143 -4.127 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.947 8.842 -5.173 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.930 7.131 -4.797 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.113 6.941 -6.952 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.578 7.287 -6.181 1.00 0.00 H new ATOM 104 N VAL A 8 3.739 5.873 -3.743 1.00 0.00 N ATOM 105 CA VAL A 8 2.815 4.706 -3.666 1.00 0.00 C ATOM 106 C VAL A 8 1.612 5.044 -2.772 1.00 0.00 C ATOM 107 O VAL A 8 1.762 5.456 -1.638 1.00 0.00 O ATOM 108 CB VAL A 8 3.675 3.573 -3.074 1.00 0.00 C ATOM 109 CG1 VAL A 8 2.897 2.785 -2.012 1.00 0.00 C ATOM 110 CG2 VAL A 8 4.089 2.621 -4.199 1.00 0.00 C ATOM 0 H VAL A 8 4.731 5.644 -3.681 1.00 0.00 H new ATOM 0 HA VAL A 8 2.397 4.423 -4.632 1.00 0.00 H new ATOM 0 HB VAL A 8 4.553 4.015 -2.602 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.529 1.992 -1.612 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.602 3.456 -1.205 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.007 2.347 -2.464 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.698 1.816 -3.788 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.198 2.200 -4.666 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.666 3.168 -4.945 1.00 0.00 H new ATOM 120 N ILE A 9 0.421 4.865 -3.277 1.00 0.00 N ATOM 121 CA ILE A 9 -0.792 5.167 -2.462 1.00 0.00 C ATOM 122 C ILE A 9 -1.962 4.290 -2.921 1.00 0.00 C ATOM 123 O ILE A 9 -2.101 3.986 -4.090 1.00 0.00 O ATOM 124 CB ILE A 9 -1.092 6.644 -2.720 1.00 0.00 C ATOM 125 CG1 ILE A 9 -2.401 7.023 -2.024 1.00 0.00 C ATOM 126 CG2 ILE A 9 -1.226 6.886 -4.224 1.00 0.00 C ATOM 127 CD1 ILE A 9 -2.495 8.546 -1.906 1.00 0.00 C ATOM 0 H ILE A 9 0.235 4.522 -4.220 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.639 4.967 -1.402 1.00 0.00 H new ATOM 0 HB ILE A 9 -0.278 7.254 -2.328 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.250 6.638 -2.589 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.444 6.568 -1.035 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.440 7.939 -4.405 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.295 6.614 -4.721 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.039 6.277 -4.619 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.428 8.816 -1.410 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.653 8.918 -1.323 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.472 8.990 -2.901 1.00 0.00 H new ATOM 139 N CYS A 10 -2.802 3.877 -2.011 1.00 0.00 N ATOM 140 CA CYS A 10 -3.958 3.016 -2.397 1.00 0.00 C ATOM 141 C CYS A 10 -5.268 3.802 -2.292 1.00 0.00 C ATOM 142 O CYS A 10 -5.336 4.810 -1.617 1.00 0.00 O ATOM 143 CB CYS A 10 -3.943 1.865 -1.392 1.00 0.00 C ATOM 144 SG CYS A 10 -3.644 0.306 -2.263 1.00 0.00 S ATOM 0 H CYS A 10 -2.738 4.098 -1.017 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.884 2.664 -3.426 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.167 2.031 -0.645 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.893 1.820 -0.860 1.00 0.00 H new ATOM 149 N PRO A 11 -6.267 3.307 -2.972 1.00 0.00 N ATOM 150 CA PRO A 11 -7.597 3.963 -2.967 1.00 0.00 C ATOM 151 C PRO A 11 -8.371 3.630 -1.684 1.00 0.00 C ATOM 152 O PRO A 11 -9.554 3.353 -1.721 1.00 0.00 O ATOM 153 CB PRO A 11 -8.293 3.359 -4.181 1.00 0.00 C ATOM 154 CG PRO A 11 -7.633 2.032 -4.401 1.00 0.00 C ATOM 155 CD PRO A 11 -6.246 2.104 -3.809 1.00 0.00 C ATOM 0 HA PRO A 11 -7.531 5.050 -3.004 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.362 3.241 -4.002 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.185 4.001 -5.055 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.209 1.236 -3.929 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.583 1.802 -5.465 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.019 1.215 -3.221 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.486 2.175 -4.587 1.00 0.00 H new ATOM 163 N ASP A 12 -7.722 3.652 -0.551 1.00 0.00 N ATOM 164 CA ASP A 12 -8.426 3.339 0.719 1.00 0.00 C ATOM 165 C ASP A 12 -8.937 1.902 0.699 1.00 0.00 C ATOM 166 O ASP A 12 -9.457 1.423 -0.289 1.00 0.00 O ATOM 167 CB ASP A 12 -9.595 4.317 0.794 1.00 0.00 C ATOM 168 CG ASP A 12 -9.112 5.722 0.433 1.00 0.00 C ATOM 169 OD1 ASP A 12 -8.317 6.265 1.183 1.00 0.00 O ATOM 170 OD2 ASP A 12 -9.544 6.231 -0.588 1.00 0.00 O ATOM 0 H ASP A 12 -6.731 3.874 -0.453 1.00 0.00 H new ATOM 0 HA ASP A 12 -7.766 3.434 1.581 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -10.386 4.007 0.111 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -10.021 4.314 1.797 1.00 0.00 H new ATOM 175 N GLY A 13 -8.790 1.219 1.791 1.00 0.00 N ATOM 176 CA GLY A 13 -9.264 -0.191 1.864 1.00 0.00 C ATOM 177 C GLY A 13 -8.082 -1.143 1.666 1.00 0.00 C ATOM 178 O GLY A 13 -8.245 -2.347 1.624 1.00 0.00 O ATOM 0 H GLY A 13 -8.360 1.575 2.644 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.735 -0.377 2.829 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.020 -0.371 1.100 1.00 0.00 H new ATOM 182 N TYR A 14 -6.894 -0.617 1.543 1.00 0.00 N ATOM 183 CA TYR A 14 -5.707 -1.499 1.348 1.00 0.00 C ATOM 184 C TYR A 14 -4.649 -1.208 2.416 1.00 0.00 C ATOM 185 O TYR A 14 -4.697 -0.200 3.093 1.00 0.00 O ATOM 186 CB TYR A 14 -5.175 -1.145 -0.040 1.00 0.00 C ATOM 187 CG TYR A 14 -6.133 -1.646 -1.094 1.00 0.00 C ATOM 188 CD1 TYR A 14 -6.123 -2.997 -1.460 1.00 0.00 C ATOM 189 CD2 TYR A 14 -7.029 -0.760 -1.706 1.00 0.00 C ATOM 190 CE1 TYR A 14 -7.009 -3.463 -2.438 1.00 0.00 C ATOM 191 CE2 TYR A 14 -7.916 -1.227 -2.685 1.00 0.00 C ATOM 192 CZ TYR A 14 -7.906 -2.579 -3.050 1.00 0.00 C ATOM 193 OH TYR A 14 -8.777 -3.040 -4.015 1.00 0.00 O ATOM 0 H TYR A 14 -6.694 0.383 1.569 1.00 0.00 H new ATOM 0 HA TYR A 14 -5.961 -2.556 1.432 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.053 -0.066 -0.129 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.191 -1.590 -0.188 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.432 -3.680 -0.988 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -7.036 0.282 -1.423 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.001 -4.505 -2.721 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -8.607 -0.545 -3.158 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.331 -2.298 -4.337 1.00 0.00 H new ATOM 203 N THR A 15 -3.692 -2.083 2.570 1.00 0.00 N ATOM 204 CA THR A 15 -2.631 -1.853 3.593 1.00 0.00 C ATOM 205 C THR A 15 -1.271 -1.678 2.914 1.00 0.00 C ATOM 206 O THR A 15 -0.973 -2.314 1.920 1.00 0.00 O ATOM 207 CB THR A 15 -2.637 -3.106 4.470 1.00 0.00 C ATOM 208 OG1 THR A 15 -1.805 -2.892 5.601 1.00 0.00 O ATOM 209 CG2 THR A 15 -2.112 -4.298 3.668 1.00 0.00 C ATOM 0 H THR A 15 -3.599 -2.945 2.033 1.00 0.00 H new ATOM 0 HA THR A 15 -2.813 -0.951 4.177 1.00 0.00 H new ATOM 0 HB THR A 15 -3.655 -3.314 4.799 1.00 0.00 H new ATOM 0 HG1 THR A 15 -1.808 -3.693 6.166 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.117 -5.189 4.295 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.750 -4.462 2.800 1.00 0.00 H new ATOM 0 HG23 THR A 15 -1.094 -4.094 3.337 1.00 0.00 H new ATOM 217 N CYS A 16 -0.445 -0.818 3.443 1.00 0.00 N ATOM 218 CA CYS A 16 0.897 -0.594 2.834 1.00 0.00 C ATOM 219 C CYS A 16 1.848 -1.729 3.217 1.00 0.00 C ATOM 220 O CYS A 16 2.391 -1.756 4.304 1.00 0.00 O ATOM 221 CB CYS A 16 1.382 0.733 3.423 1.00 0.00 C ATOM 222 SG CYS A 16 0.060 1.965 3.314 1.00 0.00 S ATOM 0 H CYS A 16 -0.642 -0.259 4.273 1.00 0.00 H new ATOM 0 HA CYS A 16 0.857 -0.567 1.745 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.679 0.594 4.463 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.263 1.081 2.884 1.00 0.00 H new ATOM 227 N CYS A 17 2.055 -2.667 2.334 1.00 0.00 N ATOM 228 CA CYS A 17 2.973 -3.798 2.650 1.00 0.00 C ATOM 229 C CYS A 17 4.264 -3.673 1.840 1.00 0.00 C ATOM 230 O CYS A 17 4.241 -3.442 0.648 1.00 0.00 O ATOM 231 CB CYS A 17 2.206 -5.057 2.247 1.00 0.00 C ATOM 232 SG CYS A 17 1.788 -6.010 3.728 1.00 0.00 S ATOM 0 H CYS A 17 1.629 -2.699 1.408 1.00 0.00 H new ATOM 0 HA CYS A 17 3.259 -3.816 3.702 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.298 -4.786 1.708 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.809 -5.662 1.571 1.00 0.00 H new ATOM 0 HG CYS A 17 1.134 -7.080 3.385 1.00 0.00 H new ATOM 238 N ARG A 18 5.392 -3.827 2.478 1.00 0.00 N ATOM 239 CA ARG A 18 6.685 -3.718 1.745 1.00 0.00 C ATOM 240 C ARG A 18 7.156 -5.104 1.298 1.00 0.00 C ATOM 241 O ARG A 18 6.943 -6.090 1.975 1.00 0.00 O ATOM 242 CB ARG A 18 7.663 -3.120 2.755 1.00 0.00 C ATOM 243 CG ARG A 18 8.017 -1.691 2.340 1.00 0.00 C ATOM 244 CD ARG A 18 9.528 -1.583 2.120 1.00 0.00 C ATOM 245 NE ARG A 18 9.841 -0.139 2.312 1.00 0.00 N ATOM 246 CZ ARG A 18 10.750 0.433 1.572 1.00 0.00 C ATOM 247 NH1 ARG A 18 10.645 0.407 0.272 1.00 0.00 N ATOM 248 NH2 ARG A 18 11.766 1.033 2.133 1.00 0.00 N ATOM 0 H ARG A 18 5.474 -4.024 3.475 1.00 0.00 H new ATOM 0 HA ARG A 18 6.601 -3.106 0.847 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.220 -3.121 3.751 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.566 -3.729 2.807 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.486 -1.424 1.426 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.700 -0.988 3.110 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.076 -2.204 2.829 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.807 -1.918 1.121 1.00 0.00 H new ATOM 0 HE ARG A 18 9.345 0.401 3.021 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.852 -0.061 -0.166 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.356 0.855 -0.306 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.848 1.054 3.149 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.477 1.480 1.554 1.00 0.00 H new ATOM 262 N LEU A 19 7.793 -5.186 0.163 1.00 0.00 N ATOM 263 CA LEU A 19 8.276 -6.509 -0.324 1.00 0.00 C ATOM 264 C LEU A 19 9.592 -6.876 0.367 1.00 0.00 C ATOM 265 O LEU A 19 10.224 -6.041 0.985 1.00 0.00 O ATOM 266 CB LEU A 19 8.482 -6.321 -1.825 1.00 0.00 C ATOM 267 CG LEU A 19 7.566 -7.275 -2.591 1.00 0.00 C ATOM 268 CD1 LEU A 19 6.246 -6.570 -2.910 1.00 0.00 C ATOM 269 CD2 LEU A 19 8.246 -7.697 -3.894 1.00 0.00 C ATOM 0 H LEU A 19 8.000 -4.396 -0.448 1.00 0.00 H new ATOM 0 HA LEU A 19 7.575 -7.316 -0.110 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.267 -5.290 -2.106 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.523 -6.512 -2.086 1.00 0.00 H new ATOM 0 HG LEU A 19 7.368 -8.157 -1.981 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.593 -7.250 -3.456 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.761 -6.268 -1.982 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.443 -5.688 -3.520 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.594 -8.377 -4.441 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.444 -6.815 -4.503 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.186 -8.200 -3.667 1.00 0.00 H new ATOM 281 N PRO A 20 9.959 -8.123 0.241 1.00 0.00 N ATOM 282 CA PRO A 20 11.211 -8.615 0.865 1.00 0.00 C ATOM 283 C PRO A 20 12.437 -8.112 0.095 1.00 0.00 C ATOM 284 O PRO A 20 13.562 -8.423 0.433 1.00 0.00 O ATOM 285 CB PRO A 20 11.088 -10.133 0.763 1.00 0.00 C ATOM 286 CG PRO A 20 10.165 -10.374 -0.390 1.00 0.00 C ATOM 287 CD PRO A 20 9.249 -9.180 -0.486 1.00 0.00 C ATOM 0 HA PRO A 20 11.340 -8.269 1.890 1.00 0.00 H new ATOM 0 HB2 PRO A 20 12.060 -10.597 0.593 1.00 0.00 H new ATOM 0 HB3 PRO A 20 10.688 -10.559 1.683 1.00 0.00 H new ATOM 0 HG2 PRO A 20 10.729 -10.501 -1.314 1.00 0.00 H new ATOM 0 HG3 PRO A 20 9.591 -11.288 -0.238 1.00 0.00 H new ATOM 0 HD2 PRO A 20 9.069 -8.898 -1.524 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.277 -9.387 -0.039 1.00 0.00 H new ATOM 295 N SER A 21 12.231 -7.336 -0.934 1.00 0.00 N ATOM 296 CA SER A 21 13.390 -6.816 -1.718 1.00 0.00 C ATOM 297 C SER A 21 13.414 -5.286 -1.667 1.00 0.00 C ATOM 298 O SER A 21 13.826 -4.631 -2.603 1.00 0.00 O ATOM 299 CB SER A 21 13.156 -7.296 -3.152 1.00 0.00 C ATOM 300 OG SER A 21 12.080 -8.224 -3.174 1.00 0.00 O ATOM 0 H SER A 21 11.313 -7.040 -1.266 1.00 0.00 H new ATOM 0 HA SER A 21 14.343 -7.168 -1.323 1.00 0.00 H new ATOM 0 HB2 SER A 21 12.931 -6.447 -3.798 1.00 0.00 H new ATOM 0 HB3 SER A 21 14.060 -7.763 -3.542 1.00 0.00 H new ATOM 0 HG SER A 21 11.930 -8.529 -4.093 1.00 0.00 H new ATOM 306 N GLY A 22 12.973 -4.712 -0.582 1.00 0.00 N ATOM 307 CA GLY A 22 12.968 -3.227 -0.475 1.00 0.00 C ATOM 308 C GLY A 22 11.980 -2.651 -1.491 1.00 0.00 C ATOM 309 O GLY A 22 12.252 -1.664 -2.147 1.00 0.00 O ATOM 0 H GLY A 22 12.616 -5.208 0.235 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.688 -2.924 0.534 1.00 0.00 H new ATOM 0 HA3 GLY A 22 13.968 -2.834 -0.660 1.00 0.00 H new ATOM 313 N ALA A 23 10.836 -3.263 -1.630 1.00 0.00 N ATOM 314 CA ALA A 23 9.831 -2.756 -2.608 1.00 0.00 C ATOM 315 C ALA A 23 8.528 -2.393 -1.892 1.00 0.00 C ATOM 316 O ALA A 23 8.416 -2.507 -0.688 1.00 0.00 O ATOM 317 CB ALA A 23 9.601 -3.915 -3.576 1.00 0.00 C ATOM 0 H ALA A 23 10.553 -4.093 -1.108 1.00 0.00 H new ATOM 0 HA ALA A 23 10.173 -1.856 -3.120 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.871 -3.620 -4.330 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.541 -4.174 -4.063 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.227 -4.779 -3.027 1.00 0.00 H new ATOM 323 N TRP A 24 7.539 -1.960 -2.626 1.00 0.00 N ATOM 324 CA TRP A 24 6.242 -1.591 -1.990 1.00 0.00 C ATOM 325 C TRP A 24 5.089 -2.328 -2.676 1.00 0.00 C ATOM 326 O TRP A 24 5.143 -2.628 -3.853 1.00 0.00 O ATOM 327 CB TRP A 24 6.111 -0.083 -2.199 1.00 0.00 C ATOM 328 CG TRP A 24 6.553 0.634 -0.963 1.00 0.00 C ATOM 329 CD1 TRP A 24 7.513 1.587 -0.918 1.00 0.00 C ATOM 330 CD2 TRP A 24 6.072 0.474 0.403 1.00 0.00 C ATOM 331 NE1 TRP A 24 7.651 2.020 0.388 1.00 0.00 N ATOM 332 CE2 TRP A 24 6.786 1.364 1.240 1.00 0.00 C ATOM 333 CE3 TRP A 24 5.096 -0.350 0.993 1.00 0.00 C ATOM 334 CZ2 TRP A 24 6.540 1.434 2.612 1.00 0.00 C ATOM 335 CZ3 TRP A 24 4.845 -0.282 2.372 1.00 0.00 C ATOM 336 CH2 TRP A 24 5.567 0.609 3.181 1.00 0.00 C ATOM 0 H TRP A 24 7.573 -1.846 -3.639 1.00 0.00 H new ATOM 0 HA TRP A 24 6.210 -1.860 -0.934 1.00 0.00 H new ATOM 0 HB2 TRP A 24 6.716 0.231 -3.050 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.077 0.174 -2.431 1.00 0.00 H new ATOM 0 HD1 TRP A 24 8.079 1.950 -1.764 1.00 0.00 H new ATOM 0 HE1 TRP A 24 8.312 2.737 0.686 1.00 0.00 H new ATOM 0 HE3 TRP A 24 4.536 -1.040 0.380 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 7.098 2.122 3.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 4.092 -0.919 2.813 1.00 0.00 H new ATOM 0 HH2 TRP A 24 5.371 0.657 4.242 1.00 0.00 H new ATOM 347 N GLY A 25 4.046 -2.619 -1.949 1.00 0.00 N ATOM 348 CA GLY A 25 2.887 -3.333 -2.556 1.00 0.00 C ATOM 349 C GLY A 25 1.653 -3.148 -1.670 1.00 0.00 C ATOM 350 O GLY A 25 1.748 -3.102 -0.460 1.00 0.00 O ATOM 0 H GLY A 25 3.946 -2.393 -0.959 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.691 -2.946 -3.556 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.115 -4.393 -2.663 1.00 0.00 H new ATOM 354 N CYS A 26 0.494 -3.040 -2.261 1.00 0.00 N ATOM 355 CA CYS A 26 -0.744 -2.859 -1.449 1.00 0.00 C ATOM 356 C CYS A 26 -1.410 -4.213 -1.195 1.00 0.00 C ATOM 357 O CYS A 26 -1.582 -5.009 -2.097 1.00 0.00 O ATOM 358 CB CYS A 26 -1.648 -1.966 -2.298 1.00 0.00 C ATOM 359 SG CYS A 26 -1.951 -0.411 -1.425 1.00 0.00 S ATOM 0 H CYS A 26 0.351 -3.069 -3.270 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.538 -2.418 -0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.180 -1.769 -3.263 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.592 -2.472 -2.499 1.00 0.00 H new ATOM 364 N CYS A 27 -1.788 -4.483 0.023 1.00 0.00 N ATOM 365 CA CYS A 27 -2.443 -5.789 0.325 1.00 0.00 C ATOM 366 C CYS A 27 -3.830 -5.558 0.929 1.00 0.00 C ATOM 367 O CYS A 27 -4.037 -4.610 1.661 1.00 0.00 O ATOM 368 CB CYS A 27 -1.522 -6.470 1.338 1.00 0.00 C ATOM 369 SG CYS A 27 -0.162 -7.283 0.464 1.00 0.00 S ATOM 0 H CYS A 27 -1.673 -3.859 0.821 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.584 -6.397 -0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.129 -5.735 2.040 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.082 -7.201 1.921 1.00 0.00 H new ATOM 0 HG CYS A 27 0.623 -7.860 1.324 1.00 0.00 H new ATOM 375 N PRO A 28 -4.739 -6.436 0.598 1.00 0.00 N ATOM 376 CA PRO A 28 -6.124 -6.325 1.114 1.00 0.00 C ATOM 377 C PRO A 28 -6.169 -6.715 2.594 1.00 0.00 C ATOM 378 O PRO A 28 -5.372 -7.505 3.060 1.00 0.00 O ATOM 379 CB PRO A 28 -6.905 -7.321 0.261 1.00 0.00 C ATOM 380 CG PRO A 28 -5.888 -8.317 -0.204 1.00 0.00 C ATOM 381 CD PRO A 28 -4.563 -7.601 -0.275 1.00 0.00 C ATOM 0 HA PRO A 28 -6.529 -5.315 1.053 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -7.693 -7.803 0.840 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -7.386 -6.826 -0.582 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -5.833 -9.161 0.484 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -6.161 -8.719 -1.180 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -3.747 -8.237 0.069 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -4.326 -7.302 -1.296 1.00 0.00 H new ATOM 389 N PHE A 29 -7.092 -6.168 3.336 1.00 0.00 N ATOM 390 CA PHE A 29 -7.178 -6.510 4.785 1.00 0.00 C ATOM 391 C PHE A 29 -8.581 -6.207 5.321 1.00 0.00 C ATOM 392 O PHE A 29 -8.744 -5.506 6.298 1.00 0.00 O ATOM 393 CB PHE A 29 -6.140 -5.619 5.464 1.00 0.00 C ATOM 394 CG PHE A 29 -5.459 -6.392 6.568 1.00 0.00 C ATOM 395 CD1 PHE A 29 -4.847 -7.620 6.288 1.00 0.00 C ATOM 396 CD2 PHE A 29 -5.443 -5.884 7.872 1.00 0.00 C ATOM 397 CE1 PHE A 29 -4.219 -8.339 7.311 1.00 0.00 C ATOM 398 CE2 PHE A 29 -4.815 -6.603 8.896 1.00 0.00 C ATOM 399 CZ PHE A 29 -4.203 -7.831 8.615 1.00 0.00 C ATOM 0 H PHE A 29 -7.789 -5.501 3.004 1.00 0.00 H new ATOM 0 HA PHE A 29 -6.991 -7.568 4.970 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.404 -5.280 4.735 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -6.619 -4.729 5.871 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -4.860 -8.012 5.282 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -5.915 -4.937 8.088 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -3.747 -9.286 7.094 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -4.802 -6.211 9.902 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.719 -8.386 9.405 1.00 0.00 H new ATOM 409 N THR A 30 -9.592 -6.737 4.689 1.00 0.00 N ATOM 410 CA THR A 30 -10.983 -6.485 5.163 1.00 0.00 C ATOM 411 C THR A 30 -11.608 -7.789 5.665 1.00 0.00 C ATOM 412 O THR A 30 -12.801 -7.997 5.569 1.00 0.00 O ATOM 413 CB THR A 30 -11.735 -5.968 3.936 1.00 0.00 C ATOM 414 OG1 THR A 30 -13.043 -5.565 4.320 1.00 0.00 O ATOM 415 CG2 THR A 30 -11.826 -7.077 2.888 1.00 0.00 C ATOM 0 H THR A 30 -9.515 -7.333 3.865 1.00 0.00 H new ATOM 0 HA THR A 30 -11.017 -5.774 5.988 1.00 0.00 H new ATOM 0 HB THR A 30 -11.202 -5.116 3.513 1.00 0.00 H new ATOM 0 HG1 THR A 30 -13.455 -6.268 4.864 1.00 0.00 H new ATOM 0 HG21 THR A 30 -12.362 -6.708 2.014 1.00 0.00 H new ATOM 0 HG22 THR A 30 -10.822 -7.384 2.595 1.00 0.00 H new ATOM 0 HG23 THR A 30 -12.359 -7.931 3.307 1.00 0.00 H new ATOM 423 N GLN A 31 -10.808 -8.671 6.200 1.00 0.00 N ATOM 424 CA GLN A 31 -11.354 -9.962 6.707 1.00 0.00 C ATOM 425 C GLN A 31 -12.372 -9.705 7.821 1.00 0.00 C ATOM 426 O GLN A 31 -12.540 -10.506 8.718 1.00 0.00 O ATOM 427 CB GLN A 31 -10.140 -10.717 7.252 1.00 0.00 C ATOM 428 CG GLN A 31 -9.068 -10.817 6.164 1.00 0.00 C ATOM 429 CD GLN A 31 -9.175 -12.171 5.460 1.00 0.00 C ATOM 430 OE1 GLN A 31 -8.722 -13.173 5.976 1.00 0.00 O ATOM 431 NE2 GLN A 31 -9.761 -12.243 4.297 1.00 0.00 N ATOM 0 H GLN A 31 -9.801 -8.553 6.308 1.00 0.00 H new ATOM 0 HA GLN A 31 -11.871 -10.526 5.931 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -9.740 -10.201 8.125 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -10.435 -11.714 7.579 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -9.192 -10.010 5.442 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.077 -10.702 6.604 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -10.141 -11.401 3.864 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -9.839 -13.141 3.820 1.00 0.00 H new TER 440 GLN A 31