USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 233 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 SER N :NH3+ 131:sc= 0.0457 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.0775 X(o=-0.077,f=0) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc=-0.00134 X(o=-0.0013,f=-0.0042) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0573 USER MOD Single : A 18 GLN : amide:sc= -0.49 K(o=-0.49,f=-8.4!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -33:sc= 1.1 USER MOD Single : A 31 SER OG : rot 40:sc= 0.639 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -20.222 -3.416 -8.806 1.00 0.00 N ATOM 2 CA SER A 1 -18.847 -3.160 -9.311 1.00 0.00 C ATOM 3 C SER A 1 -18.011 -2.412 -8.277 1.00 0.00 C ATOM 4 O SER A 1 -18.548 -1.710 -7.419 1.00 0.00 O ATOM 5 CB SER A 1 -18.946 -2.344 -10.600 1.00 0.00 C ATOM 6 OG SER A 1 -19.377 -1.020 -10.335 1.00 0.00 O ATOM 0 H1 SER A 1 -20.915 -3.126 -9.525 1.00 0.00 H new ATOM 0 H2 SER A 1 -20.335 -4.430 -8.605 1.00 0.00 H new ATOM 0 H3 SER A 1 -20.379 -2.871 -7.934 1.00 0.00 H new ATOM 0 HA SER A 1 -18.354 -4.112 -9.506 1.00 0.00 H new ATOM 0 HB2 SER A 1 -17.975 -2.321 -11.095 1.00 0.00 H new ATOM 0 HB3 SER A 1 -19.642 -2.826 -11.286 1.00 0.00 H new ATOM 0 HG SER A 1 -19.430 -0.519 -11.176 1.00 0.00 H new ATOM 14 N VAL A 2 -16.694 -2.566 -8.364 1.00 0.00 N ATOM 15 CA VAL A 2 -15.783 -1.904 -7.437 1.00 0.00 C ATOM 16 C VAL A 2 -15.427 -0.504 -7.924 1.00 0.00 C ATOM 17 O VAL A 2 -15.560 -0.194 -9.107 1.00 0.00 O ATOM 18 CB VAL A 2 -14.487 -2.715 -7.246 1.00 0.00 C ATOM 19 CG1 VAL A 2 -13.660 -2.137 -6.108 1.00 0.00 C ATOM 20 CG2 VAL A 2 -14.806 -4.181 -6.991 1.00 0.00 C ATOM 0 H VAL A 2 -16.233 -3.144 -9.067 1.00 0.00 H new ATOM 0 HA VAL A 2 -16.301 -1.833 -6.481 1.00 0.00 H new ATOM 0 HB VAL A 2 -13.900 -2.649 -8.162 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.748 -2.722 -5.987 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -13.400 -1.103 -6.336 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.238 -2.171 -5.184 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.878 -4.738 -6.859 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -15.414 -4.270 -6.091 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -15.355 -4.587 -7.841 1.00 0.00 H new ATOM 30 N GLN A 3 -14.973 0.339 -7.002 1.00 0.00 N ATOM 31 CA GLN A 3 -14.598 1.707 -7.335 1.00 0.00 C ATOM 32 C GLN A 3 -13.082 1.872 -7.342 1.00 0.00 C ATOM 33 O GLN A 3 -12.339 0.892 -7.300 1.00 0.00 O ATOM 34 CB GLN A 3 -15.227 2.688 -6.343 1.00 0.00 C ATOM 35 CG GLN A 3 -16.699 2.418 -6.071 1.00 0.00 C ATOM 36 CD GLN A 3 -17.534 3.683 -6.080 1.00 0.00 C ATOM 37 OE1 GLN A 3 -18.152 4.038 -5.077 1.00 0.00 O ATOM 38 NE2 GLN A 3 -17.556 4.370 -7.216 1.00 0.00 N ATOM 0 H GLN A 3 -14.856 0.098 -6.018 1.00 0.00 H new ATOM 0 HA GLN A 3 -14.972 1.925 -8.336 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -14.678 2.643 -5.402 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -15.117 3.702 -6.728 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -17.083 1.728 -6.822 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -16.802 1.926 -5.104 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -17.028 4.038 -8.023 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -18.101 5.230 -7.282 1.00 0.00 H new ATOM 47 N ILE A 4 -12.628 3.121 -7.393 1.00 0.00 N ATOM 48 CA ILE A 4 -11.205 3.421 -7.405 1.00 0.00 C ATOM 49 C ILE A 4 -10.538 3.035 -6.084 1.00 0.00 C ATOM 50 O ILE A 4 -9.313 2.965 -5.997 1.00 0.00 O ATOM 51 CB ILE A 4 -10.958 4.915 -7.674 1.00 0.00 C ATOM 52 CG1 ILE A 4 -11.826 5.773 -6.750 1.00 0.00 C ATOM 53 CG2 ILE A 4 -11.238 5.246 -9.131 1.00 0.00 C ATOM 54 CD1 ILE A 4 -11.129 7.022 -6.255 1.00 0.00 C ATOM 0 H ILE A 4 -13.231 3.943 -7.427 1.00 0.00 H new ATOM 0 HA ILE A 4 -10.765 2.830 -8.208 1.00 0.00 H new ATOM 0 HB ILE A 4 -9.911 5.137 -7.467 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -12.734 6.059 -7.280 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -12.133 5.174 -5.893 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -11.058 6.307 -9.304 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.580 4.657 -9.771 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -12.276 5.011 -9.364 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -11.803 7.582 -5.606 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -10.235 6.743 -5.697 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -10.846 7.642 -7.106 1.00 0.00 H new ATOM 66 N LEU A 5 -11.350 2.789 -5.060 1.00 0.00 N ATOM 67 CA LEU A 5 -10.832 2.413 -3.749 1.00 0.00 C ATOM 68 C LEU A 5 -10.523 0.919 -3.694 1.00 0.00 C ATOM 69 O LEU A 5 -11.058 0.193 -2.855 1.00 0.00 O ATOM 70 CB LEU A 5 -11.838 2.782 -2.655 1.00 0.00 C ATOM 71 CG LEU A 5 -11.262 2.846 -1.240 1.00 0.00 C ATOM 72 CD1 LEU A 5 -10.627 4.203 -0.983 1.00 0.00 C ATOM 73 CD2 LEU A 5 -12.346 2.558 -0.212 1.00 0.00 C ATOM 0 H LEU A 5 -12.367 2.843 -5.113 1.00 0.00 H new ATOM 0 HA LEU A 5 -9.906 2.962 -3.579 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -12.275 3.751 -2.897 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -12.649 2.054 -2.668 1.00 0.00 H new ATOM 0 HG LEU A 5 -10.488 2.084 -1.147 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -10.223 4.230 0.029 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -9.823 4.370 -1.700 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -11.380 4.984 -1.094 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -11.920 2.607 0.790 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.141 3.298 -0.305 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -12.755 1.562 -0.384 1.00 0.00 H new ATOM 85 N ARG A 6 -9.656 0.468 -4.593 1.00 0.00 N ATOM 86 CA ARG A 6 -9.273 -0.937 -4.650 1.00 0.00 C ATOM 87 C ARG A 6 -7.962 -1.178 -3.905 1.00 0.00 C ATOM 88 O ARG A 6 -7.178 -2.052 -4.275 1.00 0.00 O ATOM 89 CB ARG A 6 -9.141 -1.392 -6.106 1.00 0.00 C ATOM 90 CG ARG A 6 -10.368 -2.123 -6.628 1.00 0.00 C ATOM 91 CD ARG A 6 -10.484 -3.514 -6.024 1.00 0.00 C ATOM 92 NE ARG A 6 -11.186 -4.437 -6.912 1.00 0.00 N ATOM 93 CZ ARG A 6 -11.164 -5.762 -6.772 1.00 0.00 C ATOM 94 NH1 ARG A 6 -10.475 -6.321 -5.785 1.00 0.00 N ATOM 95 NH2 ARG A 6 -11.833 -6.529 -7.621 1.00 0.00 N ATOM 0 H ARG A 6 -9.204 1.056 -5.293 1.00 0.00 H new ATOM 0 HA ARG A 6 -10.055 -1.521 -4.164 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.952 -0.522 -6.734 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.273 -2.045 -6.197 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -11.263 -1.547 -6.394 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.313 -2.200 -7.714 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.488 -3.902 -5.812 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -11.012 -3.454 -5.072 1.00 0.00 H new ATOM 0 HE ARG A 6 -11.724 -4.045 -7.684 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.958 -5.736 -5.128 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.462 -7.336 -5.683 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -12.365 -6.105 -8.381 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.816 -7.543 -7.514 1.00 0.00 H new ATOM 109 N CYS A 7 -7.731 -0.398 -2.855 1.00 0.00 N ATOM 110 CA CYS A 7 -6.515 -0.528 -2.059 1.00 0.00 C ATOM 111 C CYS A 7 -6.844 -0.950 -0.629 1.00 0.00 C ATOM 112 O CYS A 7 -6.876 -0.120 0.281 1.00 0.00 O ATOM 113 CB CYS A 7 -5.743 0.792 -2.050 1.00 0.00 C ATOM 114 SG CYS A 7 -5.061 1.265 -3.673 1.00 0.00 S ATOM 0 H CYS A 7 -8.369 0.331 -2.535 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.894 -1.300 -2.512 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.404 1.585 -1.700 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.926 0.718 -1.332 1.00 0.00 H new ATOM 119 N PRO A 8 -7.096 -2.252 -0.413 1.00 0.00 N ATOM 120 CA PRO A 8 -7.428 -2.783 0.913 1.00 0.00 C ATOM 121 C PRO A 8 -6.317 -2.562 1.930 1.00 0.00 C ATOM 122 O PRO A 8 -5.393 -1.779 1.705 1.00 0.00 O ATOM 123 CB PRO A 8 -7.632 -4.284 0.676 1.00 0.00 C ATOM 124 CG PRO A 8 -7.004 -4.573 -0.645 1.00 0.00 C ATOM 125 CD PRO A 8 -7.083 -3.303 -1.443 1.00 0.00 C ATOM 0 HA PRO A 8 -8.302 -2.282 1.328 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.167 -4.872 1.467 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.692 -4.539 0.670 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.968 -4.889 -0.521 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.526 -5.384 -1.153 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.231 -3.197 -2.114 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.981 -3.272 -2.060 1.00 0.00 H new ATOM 133 N ASP A 9 -6.419 -3.267 3.051 1.00 0.00 N ATOM 134 CA ASP A 9 -5.430 -3.162 4.117 1.00 0.00 C ATOM 135 C ASP A 9 -4.047 -3.571 3.617 1.00 0.00 C ATOM 136 O ASP A 9 -3.777 -4.754 3.405 1.00 0.00 O ATOM 137 CB ASP A 9 -5.834 -4.037 5.304 1.00 0.00 C ATOM 138 CG ASP A 9 -5.438 -3.426 6.633 1.00 0.00 C ATOM 139 OD1 ASP A 9 -4.249 -3.533 7.005 1.00 0.00 O ATOM 140 OD2 ASP A 9 -6.316 -2.842 7.304 1.00 0.00 O ATOM 0 H ASP A 9 -7.179 -3.919 3.245 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.388 -2.122 4.439 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.913 -4.194 5.286 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -5.368 -5.017 5.205 1.00 0.00 H new ATOM 145 N GLY A 10 -3.177 -2.586 3.430 1.00 0.00 N ATOM 146 CA GLY A 10 -1.834 -2.863 2.958 1.00 0.00 C ATOM 147 C GLY A 10 -1.344 -1.833 1.961 1.00 0.00 C ATOM 148 O GLY A 10 -0.139 -1.626 1.813 1.00 0.00 O ATOM 0 H GLY A 10 -3.378 -1.600 3.597 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.153 -2.893 3.808 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.811 -3.850 2.496 1.00 0.00 H new ATOM 152 N MET A 11 -2.278 -1.183 1.274 1.00 0.00 N ATOM 153 CA MET A 11 -1.930 -0.168 0.286 1.00 0.00 C ATOM 154 C MET A 11 -2.800 1.074 0.452 1.00 0.00 C ATOM 155 O MET A 11 -4.008 0.976 0.665 1.00 0.00 O ATOM 156 CB MET A 11 -2.084 -0.727 -1.130 1.00 0.00 C ATOM 157 CG MET A 11 -3.381 -1.491 -1.347 1.00 0.00 C ATOM 158 SD MET A 11 -3.112 -3.179 -1.927 1.00 0.00 S ATOM 159 CE MET A 11 -2.564 -2.874 -3.606 1.00 0.00 C ATOM 0 H MET A 11 -3.280 -1.341 1.383 1.00 0.00 H new ATOM 0 HA MET A 11 -0.889 0.115 0.445 1.00 0.00 H new ATOM 0 HB2 MET A 11 -2.033 0.095 -1.843 1.00 0.00 H new ATOM 0 HB3 MET A 11 -1.243 -1.387 -1.344 1.00 0.00 H new ATOM 0 HG2 MET A 11 -3.942 -1.518 -0.413 1.00 0.00 H new ATOM 0 HG3 MET A 11 -3.995 -0.956 -2.072 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.357 -3.824 -4.099 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.344 -2.344 -4.153 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.658 -2.269 -3.589 1.00 0.00 H new ATOM 169 N GLN A 12 -2.175 2.244 0.353 1.00 0.00 N ATOM 170 CA GLN A 12 -2.890 3.507 0.493 1.00 0.00 C ATOM 171 C GLN A 12 -2.700 4.379 -0.746 1.00 0.00 C ATOM 172 O GLN A 12 -1.589 4.508 -1.261 1.00 0.00 O ATOM 173 CB GLN A 12 -2.407 4.256 1.735 1.00 0.00 C ATOM 174 CG GLN A 12 -2.445 3.418 3.003 1.00 0.00 C ATOM 175 CD GLN A 12 -3.850 3.241 3.543 1.00 0.00 C ATOM 176 OE1 GLN A 12 -4.541 4.216 3.840 1.00 0.00 O ATOM 177 NE2 GLN A 12 -4.281 1.991 3.672 1.00 0.00 N ATOM 0 H GLN A 12 -1.175 2.343 0.176 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.952 3.285 0.601 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.387 4.601 1.567 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.024 5.143 1.877 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.012 2.439 2.800 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -1.824 3.890 3.764 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.674 1.213 3.413 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.219 1.809 4.030 1.00 0.00 H new ATOM 186 N MET A 13 -3.791 4.974 -1.218 1.00 0.00 N ATOM 187 CA MET A 13 -3.742 5.833 -2.395 1.00 0.00 C ATOM 188 C MET A 13 -3.285 7.240 -2.024 1.00 0.00 C ATOM 189 O MET A 13 -3.562 7.723 -0.927 1.00 0.00 O ATOM 190 CB MET A 13 -5.116 5.892 -3.066 1.00 0.00 C ATOM 191 CG MET A 13 -6.204 6.467 -2.174 1.00 0.00 C ATOM 192 SD MET A 13 -7.796 5.654 -2.407 1.00 0.00 S ATOM 193 CE MET A 13 -8.840 7.058 -2.787 1.00 0.00 C ATOM 0 H MET A 13 -4.718 4.877 -0.804 1.00 0.00 H new ATOM 0 HA MET A 13 -3.021 5.409 -3.094 1.00 0.00 H new ATOM 0 HB2 MET A 13 -5.044 6.495 -3.971 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.404 4.887 -3.375 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.901 6.372 -1.131 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.311 7.532 -2.379 1.00 0.00 H new ATOM 0 HE1 MET A 13 -9.861 6.717 -2.958 1.00 0.00 H new ATOM 0 HE2 MET A 13 -8.826 7.758 -1.952 1.00 0.00 H new ATOM 0 HE3 MET A 13 -8.469 7.555 -3.683 1.00 0.00 H new ATOM 203 N LEU A 14 -2.583 7.891 -2.946 1.00 0.00 N ATOM 204 CA LEU A 14 -2.087 9.242 -2.716 1.00 0.00 C ATOM 205 C LEU A 14 -2.910 10.265 -3.491 1.00 0.00 C ATOM 206 O LEU A 14 -3.769 9.904 -4.296 1.00 0.00 O ATOM 207 CB LEU A 14 -0.614 9.343 -3.120 1.00 0.00 C ATOM 208 CG LEU A 14 0.260 8.170 -2.673 1.00 0.00 C ATOM 209 CD1 LEU A 14 1.686 8.348 -3.173 1.00 0.00 C ATOM 210 CD2 LEU A 14 0.239 8.038 -1.157 1.00 0.00 C ATOM 0 H LEU A 14 -2.345 7.504 -3.859 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.181 9.459 -1.652 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.555 9.428 -4.205 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.201 10.263 -2.706 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.144 7.254 -3.104 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.294 7.505 -2.846 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.687 8.395 -4.262 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.100 9.272 -2.770 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.866 7.199 -0.856 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.619 8.955 -0.707 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.784 7.866 -0.821 1.00 0.00 H new ATOM 222 N ARG A 15 -2.642 11.544 -3.244 1.00 0.00 N ATOM 223 CA ARG A 15 -3.358 12.618 -3.921 1.00 0.00 C ATOM 224 C ARG A 15 -3.159 12.540 -5.430 1.00 0.00 C ATOM 225 O ARG A 15 -4.050 12.891 -6.204 1.00 0.00 O ATOM 226 CB ARG A 15 -2.887 13.979 -3.403 1.00 0.00 C ATOM 227 CG ARG A 15 -3.006 14.129 -1.896 1.00 0.00 C ATOM 228 CD ARG A 15 -4.383 14.630 -1.492 1.00 0.00 C ATOM 229 NE ARG A 15 -5.441 13.704 -1.890 1.00 0.00 N ATOM 230 CZ ARG A 15 -5.650 12.524 -1.311 1.00 0.00 C ATOM 231 NH1 ARG A 15 -4.877 12.124 -0.307 1.00 0.00 N ATOM 232 NH2 ARG A 15 -6.631 11.741 -1.735 1.00 0.00 N ATOM 0 H ARG A 15 -1.935 11.861 -2.581 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.421 12.502 -3.707 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.847 14.129 -3.694 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.470 14.764 -3.885 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.812 13.169 -1.418 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.246 14.823 -1.537 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.414 14.773 -0.412 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.563 15.604 -1.948 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.055 13.978 -2.657 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.120 12.722 0.023 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.041 11.219 0.134 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.227 12.042 -2.506 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.790 10.837 -1.291 1.00 0.00 H new ATOM 246 N SER A 16 -1.984 12.075 -5.845 1.00 0.00 N ATOM 247 CA SER A 16 -1.669 11.949 -7.262 1.00 0.00 C ATOM 248 C SER A 16 -2.622 10.975 -7.947 1.00 0.00 C ATOM 249 O SER A 16 -3.002 11.172 -9.102 1.00 0.00 O ATOM 250 CB SER A 16 -0.224 11.481 -7.446 1.00 0.00 C ATOM 251 OG SER A 16 0.571 11.824 -6.324 1.00 0.00 O ATOM 0 H SER A 16 -1.235 11.780 -5.219 1.00 0.00 H new ATOM 0 HA SER A 16 -1.787 12.930 -7.723 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.204 10.401 -7.593 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.196 11.933 -8.345 1.00 0.00 H new ATOM 0 HG SER A 16 1.489 11.512 -6.466 1.00 0.00 H new ATOM 257 N GLY A 17 -3.003 9.924 -7.229 1.00 0.00 N ATOM 258 CA GLY A 17 -3.909 8.935 -7.784 1.00 0.00 C ATOM 259 C GLY A 17 -3.376 7.522 -7.652 1.00 0.00 C ATOM 260 O GLY A 17 -4.145 6.571 -7.515 1.00 0.00 O ATOM 0 H GLY A 17 -2.701 9.739 -6.273 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.872 9.005 -7.279 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.084 9.157 -8.837 1.00 0.00 H new ATOM 264 N GLN A 18 -2.054 7.383 -7.695 1.00 0.00 N ATOM 265 CA GLN A 18 -1.419 6.076 -7.579 1.00 0.00 C ATOM 266 C GLN A 18 -1.590 5.510 -6.173 1.00 0.00 C ATOM 267 O GLN A 18 -2.001 6.217 -5.254 1.00 0.00 O ATOM 268 CB GLN A 18 0.068 6.177 -7.923 1.00 0.00 C ATOM 269 CG GLN A 18 0.337 6.375 -9.407 1.00 0.00 C ATOM 270 CD GLN A 18 0.084 7.802 -9.858 1.00 0.00 C ATOM 271 OE1 GLN A 18 -0.248 8.670 -9.052 1.00 0.00 O ATOM 272 NE2 GLN A 18 0.240 8.049 -11.152 1.00 0.00 N ATOM 0 H GLN A 18 -1.403 8.160 -7.809 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.904 5.401 -8.284 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.505 7.008 -7.369 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.572 5.270 -7.589 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.371 6.106 -9.625 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.296 5.698 -9.981 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.517 7.298 -11.785 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.083 8.990 -11.514 1.00 0.00 H new ATOM 281 N CYS A 19 -1.271 4.230 -6.015 1.00 0.00 N ATOM 282 CA CYS A 19 -1.389 3.567 -4.720 1.00 0.00 C ATOM 283 C CYS A 19 -0.084 2.877 -4.341 1.00 0.00 C ATOM 284 O CYS A 19 0.415 2.025 -5.076 1.00 0.00 O ATOM 285 CB CYS A 19 -2.530 2.548 -4.747 1.00 0.00 C ATOM 286 SG CYS A 19 -3.499 2.476 -3.207 1.00 0.00 S ATOM 0 H CYS A 19 -0.929 3.631 -6.766 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.608 4.327 -3.970 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.199 2.789 -5.573 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.116 1.560 -4.950 1.00 0.00 H new ATOM 291 N VAL A 20 0.466 3.250 -3.189 1.00 0.00 N ATOM 292 CA VAL A 20 1.714 2.667 -2.714 1.00 0.00 C ATOM 293 C VAL A 20 1.452 1.592 -1.663 1.00 0.00 C ATOM 294 O VAL A 20 0.683 1.801 -0.725 1.00 0.00 O ATOM 295 CB VAL A 20 2.645 3.741 -2.120 1.00 0.00 C ATOM 296 CG1 VAL A 20 1.992 4.417 -0.924 1.00 0.00 C ATOM 297 CG2 VAL A 20 3.986 3.135 -1.732 1.00 0.00 C ATOM 0 H VAL A 20 0.066 3.953 -2.568 1.00 0.00 H new ATOM 0 HA VAL A 20 2.203 2.214 -3.577 1.00 0.00 H new ATOM 0 HB VAL A 20 2.823 4.499 -2.883 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.666 5.172 -0.520 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.062 4.892 -1.237 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.779 3.673 -0.157 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.629 3.910 -1.315 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.831 2.353 -0.988 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.461 2.707 -2.615 1.00 0.00 H new ATOM 307 N ALA A 21 2.095 0.440 -1.828 1.00 0.00 N ATOM 308 CA ALA A 21 1.931 -0.667 -0.894 1.00 0.00 C ATOM 309 C ALA A 21 2.861 -0.515 0.304 1.00 0.00 C ATOM 310 O ALA A 21 4.079 -0.437 0.151 1.00 0.00 O ATOM 311 CB ALA A 21 2.184 -1.993 -1.597 1.00 0.00 C ATOM 0 H ALA A 21 2.734 0.250 -2.600 1.00 0.00 H new ATOM 0 HA ALA A 21 0.904 -0.653 -0.528 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.058 -2.811 -0.887 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.475 -2.111 -2.417 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.200 -2.008 -1.991 1.00 0.00 H new ATOM 317 N THR A 22 2.277 -0.473 1.499 1.00 0.00 N ATOM 318 CA THR A 22 3.053 -0.331 2.726 1.00 0.00 C ATOM 319 C THR A 22 3.444 -1.693 3.295 1.00 0.00 C ATOM 320 O THR A 22 3.415 -1.899 4.509 1.00 0.00 O ATOM 321 CB THR A 22 2.255 0.459 3.765 1.00 0.00 C ATOM 322 OG1 THR A 22 1.323 1.320 3.135 1.00 0.00 O ATOM 323 CG2 THR A 22 3.124 1.306 4.670 1.00 0.00 C ATOM 0 H THR A 22 1.269 -0.535 1.643 1.00 0.00 H new ATOM 0 HA THR A 22 3.967 0.211 2.485 1.00 0.00 H new ATOM 0 HB THR A 22 1.750 -0.292 4.372 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.822 1.815 3.817 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.495 1.840 5.383 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.821 0.665 5.210 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.683 2.024 4.070 1.00 0.00 H new ATOM 331 N THR A 23 3.812 -2.621 2.416 1.00 0.00 N ATOM 332 CA THR A 23 4.208 -3.958 2.839 1.00 0.00 C ATOM 333 C THR A 23 5.027 -4.653 1.755 1.00 0.00 C ATOM 334 O THR A 23 4.981 -5.874 1.615 1.00 0.00 O ATOM 335 CB THR A 23 2.973 -4.796 3.176 1.00 0.00 C ATOM 336 OG1 THR A 23 3.346 -6.107 3.559 1.00 0.00 O ATOM 337 CG2 THR A 23 1.999 -4.915 2.024 1.00 0.00 C ATOM 0 H THR A 23 3.844 -2.471 1.408 1.00 0.00 H new ATOM 0 HA THR A 23 4.827 -3.860 3.731 1.00 0.00 H new ATOM 0 HB THR A 23 2.481 -4.270 3.994 1.00 0.00 H new ATOM 0 HG1 THR A 23 4.149 -6.376 3.066 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.146 -5.521 2.330 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.653 -3.922 1.736 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.495 -5.387 1.176 1.00 0.00 H new ATOM 345 N GLU A 24 5.777 -3.864 0.992 1.00 0.00 N ATOM 346 CA GLU A 24 6.607 -4.403 -0.079 1.00 0.00 C ATOM 347 C GLU A 24 7.847 -5.093 0.485 1.00 0.00 C ATOM 348 O GLU A 24 8.048 -6.291 0.282 1.00 0.00 O ATOM 349 CB GLU A 24 7.018 -3.288 -1.045 1.00 0.00 C ATOM 350 CG GLU A 24 6.262 -3.317 -2.363 1.00 0.00 C ATOM 351 CD GLU A 24 7.085 -3.899 -3.496 1.00 0.00 C ATOM 352 OE1 GLU A 24 7.957 -4.750 -3.219 1.00 0.00 O ATOM 353 OE2 GLU A 24 6.860 -3.505 -4.658 1.00 0.00 O ATOM 0 H GLU A 24 5.827 -2.850 1.095 1.00 0.00 H new ATOM 0 HA GLU A 24 6.020 -5.144 -0.622 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.856 -2.324 -0.564 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.086 -3.368 -1.246 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.351 -3.904 -2.242 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.956 -2.304 -2.624 1.00 0.00 H new ATOM 360 N PRO A 25 8.701 -4.343 1.205 1.00 0.00 N ATOM 361 CA PRO A 25 9.925 -4.892 1.796 1.00 0.00 C ATOM 362 C PRO A 25 9.638 -5.778 3.005 1.00 0.00 C ATOM 363 O PRO A 25 8.625 -5.610 3.682 1.00 0.00 O ATOM 364 CB PRO A 25 10.699 -3.644 2.221 1.00 0.00 C ATOM 365 CG PRO A 25 9.650 -2.618 2.473 1.00 0.00 C ATOM 366 CD PRO A 25 8.542 -2.906 1.495 1.00 0.00 C ATOM 0 HA PRO A 25 10.466 -5.531 1.098 1.00 0.00 H new ATOM 0 HB2 PRO A 25 11.293 -3.832 3.116 1.00 0.00 H new ATOM 0 HB3 PRO A 25 11.390 -3.322 1.442 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.288 -2.674 3.500 1.00 0.00 H new ATOM 0 HG3 PRO A 25 10.045 -1.613 2.329 1.00 0.00 H new ATOM 0 HD2 PRO A 25 7.563 -2.689 1.923 1.00 0.00 H new ATOM 0 HD3 PRO A 25 8.636 -2.302 0.593 1.00 0.00 H new ATOM 374 N PRO A 26 10.532 -6.741 3.293 1.00 0.00 N ATOM 375 CA PRO A 26 10.369 -7.655 4.425 1.00 0.00 C ATOM 376 C PRO A 26 10.588 -6.959 5.766 1.00 0.00 C ATOM 377 O PRO A 26 10.882 -5.766 5.815 1.00 0.00 O ATOM 378 CB PRO A 26 11.450 -8.710 4.188 1.00 0.00 C ATOM 379 CG PRO A 26 12.497 -8.006 3.399 1.00 0.00 C ATOM 380 CD PRO A 26 11.769 -7.012 2.536 1.00 0.00 C ATOM 0 HA PRO A 26 9.360 -8.064 4.477 1.00 0.00 H new ATOM 0 HB2 PRO A 26 11.850 -9.086 5.130 1.00 0.00 H new ATOM 0 HB3 PRO A 26 11.054 -9.568 3.644 1.00 0.00 H new ATOM 0 HG2 PRO A 26 13.209 -7.505 4.055 1.00 0.00 H new ATOM 0 HG3 PRO A 26 13.065 -8.709 2.790 1.00 0.00 H new ATOM 0 HD2 PRO A 26 12.355 -6.105 2.386 1.00 0.00 H new ATOM 0 HD3 PRO A 26 11.554 -7.419 1.548 1.00 0.00 H new ATOM 388 N PHE A 27 10.445 -7.716 6.849 1.00 0.00 N ATOM 389 CA PHE A 27 10.627 -7.171 8.190 1.00 0.00 C ATOM 390 C PHE A 27 10.823 -8.288 9.209 1.00 0.00 C ATOM 391 O PHE A 27 10.387 -8.180 10.356 1.00 0.00 O ATOM 392 CB PHE A 27 9.425 -6.310 8.580 1.00 0.00 C ATOM 393 CG PHE A 27 9.802 -5.047 9.303 1.00 0.00 C ATOM 394 CD1 PHE A 27 10.582 -5.094 10.446 1.00 0.00 C ATOM 395 CD2 PHE A 27 9.374 -3.814 8.838 1.00 0.00 C ATOM 396 CE1 PHE A 27 10.930 -3.934 11.113 1.00 0.00 C ATOM 397 CE2 PHE A 27 9.718 -2.651 9.500 1.00 0.00 C ATOM 398 CZ PHE A 27 10.497 -2.712 10.639 1.00 0.00 C ATOM 0 H PHE A 27 10.204 -8.707 6.825 1.00 0.00 H new ATOM 0 HA PHE A 27 11.522 -6.549 8.185 1.00 0.00 H new ATOM 0 HB2 PHE A 27 8.866 -6.051 7.681 1.00 0.00 H new ATOM 0 HB3 PHE A 27 8.758 -6.896 9.212 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.923 -6.048 10.821 1.00 0.00 H new ATOM 0 HD2 PHE A 27 8.765 -3.761 7.948 1.00 0.00 H new ATOM 0 HE1 PHE A 27 11.539 -3.984 12.003 1.00 0.00 H new ATOM 0 HE2 PHE A 27 9.378 -1.696 9.127 1.00 0.00 H new ATOM 0 HZ PHE A 27 10.767 -1.804 11.158 1.00 0.00 H new ATOM 408 N ASP A 28 11.479 -9.362 8.783 1.00 0.00 N ATOM 409 CA ASP A 28 11.733 -10.500 9.660 1.00 0.00 C ATOM 410 C ASP A 28 12.981 -10.269 10.509 1.00 0.00 C ATOM 411 O ASP A 28 12.939 -10.394 11.733 1.00 0.00 O ATOM 412 CB ASP A 28 11.889 -11.782 8.836 1.00 0.00 C ATOM 413 CG ASP A 28 11.043 -12.919 9.373 1.00 0.00 C ATOM 414 OD1 ASP A 28 10.713 -12.896 10.578 1.00 0.00 O ATOM 415 OD2 ASP A 28 10.711 -13.835 8.592 1.00 0.00 O ATOM 0 H ASP A 28 11.844 -9.469 7.837 1.00 0.00 H new ATOM 0 HA ASP A 28 10.879 -10.608 10.328 1.00 0.00 H new ATOM 0 HB2 ASP A 28 11.610 -11.582 7.801 1.00 0.00 H new ATOM 0 HB3 ASP A 28 12.937 -12.083 8.831 1.00 0.00 H new ATOM 420 N PRO A 29 14.114 -9.926 9.870 1.00 0.00 N ATOM 421 CA PRO A 29 15.374 -9.676 10.579 1.00 0.00 C ATOM 422 C PRO A 29 15.222 -8.627 11.675 1.00 0.00 C ATOM 423 O PRO A 29 14.110 -8.220 12.011 1.00 0.00 O ATOM 424 CB PRO A 29 16.312 -9.167 9.481 1.00 0.00 C ATOM 425 CG PRO A 29 15.746 -9.709 8.214 1.00 0.00 C ATOM 426 CD PRO A 29 14.257 -9.753 8.412 1.00 0.00 C ATOM 0 HA PRO A 29 15.738 -10.570 11.085 1.00 0.00 H new ATOM 0 HB2 PRO A 29 16.347 -8.078 9.464 1.00 0.00 H new ATOM 0 HB3 PRO A 29 17.332 -9.516 9.639 1.00 0.00 H new ATOM 0 HG2 PRO A 29 16.009 -9.075 7.367 1.00 0.00 H new ATOM 0 HG3 PRO A 29 16.141 -10.703 8.004 1.00 0.00 H new ATOM 0 HD2 PRO A 29 13.778 -8.837 8.067 1.00 0.00 H new ATOM 0 HD3 PRO A 29 13.802 -10.577 7.862 1.00 0.00 H new ATOM 434 N ASP A 30 16.349 -8.192 12.231 1.00 0.00 N ATOM 435 CA ASP A 30 16.342 -7.189 13.290 1.00 0.00 C ATOM 436 C ASP A 30 17.701 -6.507 13.404 1.00 0.00 C ATOM 437 O ASP A 30 17.787 -5.284 13.518 1.00 0.00 O ATOM 438 CB ASP A 30 15.966 -7.831 14.626 1.00 0.00 C ATOM 439 CG ASP A 30 16.947 -8.905 15.049 1.00 0.00 C ATOM 440 OD1 ASP A 30 18.042 -8.552 15.534 1.00 0.00 O ATOM 441 OD2 ASP A 30 16.622 -10.100 14.894 1.00 0.00 O ATOM 0 H ASP A 30 17.278 -8.518 11.966 1.00 0.00 H new ATOM 0 HA ASP A 30 15.598 -6.434 13.036 1.00 0.00 H new ATOM 0 HB2 ASP A 30 15.921 -7.061 15.396 1.00 0.00 H new ATOM 0 HB3 ASP A 30 14.969 -8.264 14.550 1.00 0.00 H new ATOM 446 N SER A 31 18.759 -7.307 13.371 1.00 0.00 N ATOM 447 CA SER A 31 20.116 -6.785 13.470 1.00 0.00 C ATOM 448 C SER A 31 21.134 -7.816 12.989 1.00 0.00 C ATOM 449 O SER A 31 21.287 -8.877 13.592 1.00 0.00 O ATOM 450 CB SER A 31 20.426 -6.380 14.912 1.00 0.00 C ATOM 451 OG SER A 31 20.121 -5.014 15.136 1.00 0.00 O ATOM 0 H SER A 31 18.703 -8.321 13.276 1.00 0.00 H new ATOM 0 HA SER A 31 20.187 -5.906 12.830 1.00 0.00 H new ATOM 0 HB2 SER A 31 19.851 -7.001 15.599 1.00 0.00 H new ATOM 0 HB3 SER A 31 21.480 -6.560 15.125 1.00 0.00 H new ATOM 0 HG SER A 31 19.286 -4.786 14.676 1.00 0.00 H new ATOM 457 N TYR A 32 21.823 -7.495 11.900 1.00 0.00 N ATOM 458 CA TYR A 32 22.825 -8.393 11.338 1.00 0.00 C ATOM 459 C TYR A 32 23.936 -8.668 12.347 1.00 0.00 C ATOM 460 O TYR A 32 23.828 -8.182 13.492 1.00 0.00 O ATOM 461 CB TYR A 32 23.417 -7.796 10.061 1.00 0.00 C ATOM 462 CG TYR A 32 24.166 -6.501 10.286 1.00 0.00 C ATOM 463 CD1 TYR A 32 23.510 -5.279 10.223 1.00 0.00 C ATOM 464 CD2 TYR A 32 25.527 -6.502 10.563 1.00 0.00 C ATOM 465 CE1 TYR A 32 24.189 -4.093 10.429 1.00 0.00 C ATOM 466 CE2 TYR A 32 26.212 -5.320 10.770 1.00 0.00 C ATOM 467 CZ TYR A 32 25.540 -4.119 10.701 1.00 0.00 C ATOM 468 OH TYR A 32 26.219 -2.940 10.907 1.00 0.00 O ATOM 469 OXT TYR A 32 24.904 -9.369 11.983 1.00 0.00 O ATOM 0 H TYR A 32 21.706 -6.620 11.389 1.00 0.00 H new ATOM 0 HA TYR A 32 22.336 -9.337 11.096 1.00 0.00 H new ATOM 0 HB2 TYR A 32 24.093 -8.523 9.610 1.00 0.00 H new ATOM 0 HB3 TYR A 32 22.613 -7.621 9.346 1.00 0.00 H new ATOM 0 HD1 TYR A 32 22.452 -5.255 10.009 1.00 0.00 H new ATOM 0 HD2 TYR A 32 26.058 -7.441 10.617 1.00 0.00 H new ATOM 0 HE1 TYR A 32 23.664 -3.151 10.377 1.00 0.00 H new ATOM 0 HE2 TYR A 32 27.270 -5.337 10.985 1.00 0.00 H new ATOM 0 HH TYR A 32 27.163 -3.133 11.088 1.00 0.00 H new TER 479 TYR A 32