USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 232 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.346 X(o=-0.35,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 148:sc= 1.24 (180deg=-0.084) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 13.812 25.576 21.114 1.00 0.00 N ATOM 2 CA ALA A 1 14.804 26.527 21.649 1.00 0.00 C ATOM 3 C ALA A 1 16.208 26.170 21.155 1.00 0.00 C ATOM 4 O ALA A 1 16.678 25.056 21.393 1.00 0.00 O ATOM 5 CB ALA A 1 14.758 26.551 23.183 1.00 0.00 C ATOM 0 H1 ALA A 1 12.865 25.832 21.458 1.00 0.00 H new ATOM 0 H2 ALA A 1 13.823 25.610 20.075 1.00 0.00 H new ATOM 0 H3 ALA A 1 14.047 24.614 21.431 1.00 0.00 H new ATOM 0 HA ALA A 1 14.556 27.524 21.286 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.497 27.259 23.558 1.00 0.00 H new ATOM 0 HB2 ALA A 1 13.765 26.855 23.513 1.00 0.00 H new ATOM 0 HB3 ALA A 1 14.979 25.556 23.569 1.00 0.00 H new ATOM 13 N PHE A 2 16.905 27.098 20.491 1.00 0.00 N ATOM 14 CA PHE A 2 18.269 26.882 19.980 1.00 0.00 C ATOM 15 C PHE A 2 19.327 26.964 21.093 1.00 0.00 C ATOM 16 O PHE A 2 19.154 27.725 22.048 1.00 0.00 O ATOM 17 CB PHE A 2 18.562 27.875 18.849 1.00 0.00 C ATOM 18 CG PHE A 2 17.677 27.667 17.634 1.00 0.00 C ATOM 19 CD1 PHE A 2 16.740 28.645 17.246 1.00 0.00 C ATOM 20 CD2 PHE A 2 17.773 26.468 16.902 1.00 0.00 C ATOM 21 CE1 PHE A 2 15.906 28.416 16.137 1.00 0.00 C ATOM 22 CE2 PHE A 2 16.950 26.250 15.785 1.00 0.00 C ATOM 23 CZ PHE A 2 16.006 27.217 15.407 1.00 0.00 C ATOM 0 H PHE A 2 16.538 28.028 20.290 1.00 0.00 H new ATOM 0 HA PHE A 2 18.325 25.869 19.582 1.00 0.00 H new ATOM 0 HB2 PHE A 2 18.427 28.891 19.221 1.00 0.00 H new ATOM 0 HB3 PHE A 2 19.606 27.781 18.551 1.00 0.00 H new ATOM 0 HD1 PHE A 2 16.662 29.569 17.799 1.00 0.00 H new ATOM 0 HD2 PHE A 2 18.484 25.712 17.201 1.00 0.00 H new ATOM 0 HE1 PHE A 2 15.185 29.165 15.844 1.00 0.00 H new ATOM 0 HE2 PHE A 2 17.044 25.337 15.216 1.00 0.00 H new ATOM 0 HZ PHE A 2 15.359 27.042 14.560 1.00 0.00 H new ATOM 33 N CYS A 3 20.419 26.200 20.962 1.00 0.00 N ATOM 34 CA CYS A 3 21.485 26.021 21.947 1.00 0.00 C ATOM 35 C CYS A 3 20.977 25.785 23.388 1.00 0.00 C ATOM 36 O CYS A 3 20.929 26.698 24.215 1.00 0.00 O ATOM 37 CB CYS A 3 22.475 27.183 21.824 1.00 0.00 C ATOM 38 SG CYS A 3 23.735 26.978 20.540 1.00 0.00 S ATOM 0 H CYS A 3 20.589 25.660 20.114 1.00 0.00 H new ATOM 0 HA CYS A 3 22.009 25.093 21.720 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.917 28.097 21.622 1.00 0.00 H new ATOM 0 HB3 CYS A 3 22.974 27.319 22.784 1.00 0.00 H new ATOM 43 N ASN A 4 20.629 24.539 23.724 1.00 0.00 N ATOM 44 CA ASN A 4 20.297 24.107 25.094 1.00 0.00 C ATOM 45 C ASN A 4 21.567 23.995 25.967 1.00 0.00 C ATOM 46 O ASN A 4 21.973 22.906 26.368 1.00 0.00 O ATOM 47 CB ASN A 4 19.507 22.781 25.051 1.00 0.00 C ATOM 48 CG ASN A 4 18.157 22.813 24.355 1.00 0.00 C ATOM 49 OD1 ASN A 4 17.540 21.778 24.148 1.00 0.00 O ATOM 50 ND2 ASN A 4 17.622 23.958 23.996 1.00 0.00 N ATOM 0 H ASN A 4 20.568 23.784 23.041 1.00 0.00 H new ATOM 0 HA ASN A 4 19.663 24.863 25.558 1.00 0.00 H new ATOM 0 HB2 ASN A 4 20.126 22.032 24.558 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.353 22.443 26.076 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.704 23.975 23.551 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.124 24.830 24.162 1.00 0.00 H new ATOM 57 N LEU A 5 22.223 25.126 26.237 1.00 0.00 N ATOM 58 CA LEU A 5 23.549 25.210 26.852 1.00 0.00 C ATOM 59 C LEU A 5 23.649 24.512 28.219 1.00 0.00 C ATOM 60 O LEU A 5 24.630 23.809 28.447 1.00 0.00 O ATOM 61 CB LEU A 5 23.934 26.697 26.918 1.00 0.00 C ATOM 62 CG LEU A 5 25.294 26.999 27.575 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.450 26.361 26.810 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.509 28.512 27.610 1.00 0.00 C ATOM 0 H LEU A 5 21.830 26.043 26.025 1.00 0.00 H new ATOM 0 HA LEU A 5 24.260 24.660 26.235 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.942 27.098 25.904 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.158 27.232 27.466 1.00 0.00 H new ATOM 0 HG LEU A 5 25.277 26.581 28.582 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.390 26.599 27.307 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.316 25.280 26.784 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.470 26.748 25.791 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.470 28.732 28.074 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.498 28.905 26.593 1.00 0.00 H new ATOM 0 HD23 LEU A 5 24.712 28.980 28.188 1.00 0.00 H new ATOM 76 N ARG A 6 22.645 24.631 29.099 1.00 0.00 N ATOM 77 CA ARG A 6 22.648 23.941 30.405 1.00 0.00 C ATOM 78 C ARG A 6 22.531 22.421 30.238 1.00 0.00 C ATOM 79 O ARG A 6 23.345 21.694 30.802 1.00 0.00 O ATOM 80 CB ARG A 6 21.566 24.526 31.331 1.00 0.00 C ATOM 81 CG ARG A 6 21.549 23.922 32.753 1.00 0.00 C ATOM 82 CD ARG A 6 22.183 24.791 33.850 1.00 0.00 C ATOM 83 NE ARG A 6 23.650 24.903 33.753 1.00 0.00 N ATOM 84 CZ ARG A 6 24.495 25.070 34.755 1.00 0.00 C ATOM 85 NH1 ARG A 6 24.142 25.082 36.007 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 25.751 25.245 34.497 1.00 0.00 N ATOM 0 H ARG A 6 21.815 25.200 28.933 1.00 0.00 H new ATOM 0 HA ARG A 6 23.609 24.118 30.887 1.00 0.00 H new ATOM 0 HB2 ARG A 6 21.715 25.603 31.409 1.00 0.00 H new ATOM 0 HB3 ARG A 6 20.590 24.371 30.872 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.515 23.717 33.029 1.00 0.00 H new ATOM 0 HG3 ARG A 6 22.068 22.964 32.728 1.00 0.00 H new ATOM 0 HD2 ARG A 6 21.749 25.790 33.804 1.00 0.00 H new ATOM 0 HD3 ARG A 6 21.924 24.375 34.824 1.00 0.00 H new ATOM 0 HE ARG A 6 24.053 24.846 32.818 1.00 0.00 H new ATOM 0 HH11 ARG A 6 23.162 24.958 36.262 1.00 0.00 H new ATOM 0 HH12 ARG A 6 24.845 25.216 36.734 1.00 0.00 H new ATOM 0 HH21 ARG A 6 26.077 25.253 33.530 1.00 0.00 H new ATOM 0 HH22 ARG A 6 26.415 25.375 35.260 1.00 0.00 H new ATOM 100 N ARG A 7 21.585 21.919 29.434 1.00 0.00 N ATOM 101 CA ARG A 7 21.478 20.464 29.163 1.00 0.00 C ATOM 102 C ARG A 7 22.747 19.930 28.494 1.00 0.00 C ATOM 103 O ARG A 7 23.262 18.888 28.892 1.00 0.00 O ATOM 104 CB ARG A 7 20.242 20.132 28.310 1.00 0.00 C ATOM 105 CG ARG A 7 18.939 20.459 29.049 1.00 0.00 C ATOM 106 CD ARG A 7 17.705 20.003 28.264 1.00 0.00 C ATOM 107 NE ARG A 7 16.468 20.389 28.968 1.00 0.00 N ATOM 108 CZ ARG A 7 15.275 19.841 28.834 1.00 0.00 C ATOM 109 NH1 ARG A 7 15.032 18.854 28.024 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 14.280 20.319 29.514 1.00 0.00 N ATOM 0 H ARG A 7 20.884 22.487 28.959 1.00 0.00 H new ATOM 0 HA ARG A 7 21.362 19.969 30.127 1.00 0.00 H new ATOM 0 HB2 ARG A 7 20.282 20.694 27.377 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.255 19.075 28.046 1.00 0.00 H new ATOM 0 HG2 ARG A 7 18.946 19.977 30.027 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.881 21.533 29.224 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.717 20.447 27.269 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.731 18.921 28.131 1.00 0.00 H new ATOM 0 HE ARG A 7 16.542 21.162 29.629 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.783 18.466 27.453 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.090 18.467 27.959 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.425 21.109 30.143 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.352 19.905 29.420 1.00 0.00 H new ATOM 124 N CYS A 8 23.281 20.683 27.537 1.00 0.00 N ATOM 125 CA CYS A 8 24.518 20.383 26.830 1.00 0.00 C ATOM 126 C CYS A 8 25.728 20.297 27.765 1.00 0.00 C ATOM 127 O CYS A 8 26.436 19.300 27.739 1.00 0.00 O ATOM 128 CB CYS A 8 24.748 21.479 25.796 1.00 0.00 C ATOM 129 SG CYS A 8 26.319 21.402 24.901 1.00 0.00 S ATOM 0 H CYS A 8 22.847 21.551 27.222 1.00 0.00 H new ATOM 0 HA CYS A 8 24.415 19.405 26.360 1.00 0.00 H new ATOM 0 HB2 CYS A 8 23.936 21.443 25.070 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.685 22.445 26.298 1.00 0.00 H new ATOM 134 N GLU A 9 25.988 21.308 28.595 1.00 0.00 N ATOM 135 CA GLU A 9 27.217 21.356 29.392 1.00 0.00 C ATOM 136 C GLU A 9 27.242 20.288 30.504 1.00 0.00 C ATOM 137 O GLU A 9 28.294 19.696 30.750 1.00 0.00 O ATOM 138 CB GLU A 9 27.470 22.797 29.875 1.00 0.00 C ATOM 139 CG GLU A 9 26.601 23.260 31.046 1.00 0.00 C ATOM 140 CD GLU A 9 26.604 24.786 31.223 1.00 0.00 C ATOM 141 OE1 GLU A 9 27.636 25.457 30.962 1.00 0.00 O ATOM 142 OE2 GLU A 9 25.587 25.327 31.720 1.00 0.00 O1- ATOM 0 H GLU A 9 25.366 22.104 28.734 1.00 0.00 H new ATOM 0 HA GLU A 9 28.064 21.086 28.761 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.517 22.886 30.164 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.312 23.476 29.037 1.00 0.00 H new ATOM 0 HG2 GLU A 9 25.578 22.919 30.890 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.957 22.792 31.964 1.00 0.00 H new ATOM 149 N LEU A 10 26.089 19.947 31.097 1.00 0.00 N ATOM 150 CA LEU A 10 25.950 18.801 32.011 1.00 0.00 C ATOM 151 C LEU A 10 26.119 17.459 31.275 1.00 0.00 C ATOM 152 O LEU A 10 26.750 16.530 31.784 1.00 0.00 O ATOM 153 CB LEU A 10 24.570 18.853 32.698 1.00 0.00 C ATOM 154 CG LEU A 10 24.303 20.136 33.504 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.846 20.176 33.969 1.00 0.00 C ATOM 156 CD2 LEU A 10 25.202 20.253 34.734 1.00 0.00 C ATOM 0 H LEU A 10 25.220 20.461 30.956 1.00 0.00 H new ATOM 0 HA LEU A 10 26.740 18.869 32.759 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.796 18.750 31.937 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.478 17.995 33.364 1.00 0.00 H new ATOM 0 HG LEU A 10 24.520 20.970 32.837 1.00 0.00 H new ATOM 0 HD11 LEU A 10 22.671 21.089 34.538 1.00 0.00 H new ATOM 0 HD12 LEU A 10 22.187 20.157 33.101 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.641 19.311 34.599 1.00 0.00 H new ATOM 0 HD21 LEU A 10 24.972 21.176 35.266 1.00 0.00 H new ATOM 0 HD22 LEU A 10 25.030 19.402 35.393 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.246 20.265 34.422 1.00 0.00 H new ATOM 168 N SER A 11 25.589 17.370 30.055 1.00 0.00 N ATOM 169 CA SER A 11 25.757 16.213 29.163 1.00 0.00 C ATOM 170 C SER A 11 27.223 16.002 28.741 1.00 0.00 C ATOM 171 O SER A 11 27.728 14.883 28.825 1.00 0.00 O ATOM 172 CB SER A 11 24.818 16.376 27.963 1.00 0.00 C ATOM 173 OG SER A 11 25.093 15.458 26.929 1.00 0.00 O ATOM 0 H SER A 11 25.020 18.112 29.648 1.00 0.00 H new ATOM 0 HA SER A 11 25.487 15.306 29.704 1.00 0.00 H new ATOM 0 HB2 SER A 11 23.787 16.247 28.293 1.00 0.00 H new ATOM 0 HB3 SER A 11 24.904 17.391 27.575 1.00 0.00 H new ATOM 0 HG SER A 11 24.467 15.602 26.189 1.00 0.00 H new ATOM 179 N CYS A 12 27.957 17.059 28.376 1.00 0.00 N ATOM 180 CA CYS A 12 29.389 16.984 28.057 1.00 0.00 C ATOM 181 C CYS A 12 30.237 16.634 29.294 1.00 0.00 C ATOM 182 O CYS A 12 31.195 15.860 29.195 1.00 0.00 O ATOM 183 CB CYS A 12 29.861 18.311 27.448 1.00 0.00 C ATOM 184 SG CYS A 12 28.967 18.877 25.975 1.00 0.00 S ATOM 0 H CYS A 12 27.571 18.000 28.293 1.00 0.00 H new ATOM 0 HA CYS A 12 29.525 16.182 27.331 1.00 0.00 H new ATOM 0 HB2 CYS A 12 29.787 19.085 28.212 1.00 0.00 H new ATOM 0 HB3 CYS A 12 30.916 18.215 27.193 1.00 0.00 H new ATOM 189 N ARG A 13 29.848 17.123 30.481 1.00 0.00 N ATOM 190 CA ARG A 13 30.482 16.774 31.762 1.00 0.00 C ATOM 191 C ARG A 13 30.359 15.283 32.095 1.00 0.00 C ATOM 192 O ARG A 13 31.290 14.721 32.667 1.00 0.00 O ATOM 193 CB ARG A 13 29.881 17.665 32.859 1.00 0.00 C ATOM 194 CG ARG A 13 30.702 17.670 34.153 1.00 0.00 C ATOM 195 CD ARG A 13 30.106 18.680 35.136 1.00 0.00 C ATOM 196 NE ARG A 13 28.894 18.160 35.788 1.00 0.00 N ATOM 197 CZ ARG A 13 27.998 18.841 36.476 1.00 0.00 C ATOM 198 NH1 ARG A 13 28.064 20.132 36.632 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 27.010 18.205 37.025 1.00 0.00 N ATOM 0 H ARG A 13 29.074 17.780 30.580 1.00 0.00 H new ATOM 0 HA ARG A 13 31.554 16.959 31.690 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.800 18.685 32.485 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.869 17.325 33.080 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.706 16.674 34.597 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.739 17.927 33.937 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.848 18.930 35.895 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.867 19.603 34.608 1.00 0.00 H new ATOM 0 HE ARG A 13 28.727 17.158 35.698 1.00 0.00 H new ATOM 0 HH11 ARG A 13 28.831 20.658 36.214 1.00 0.00 H new ATOM 0 HH12 ARG A 13 27.348 20.618 37.173 1.00 0.00 H new ATOM 0 HH21 ARG A 13 26.934 17.193 36.921 1.00 0.00 H new ATOM 0 HH22 ARG A 13 26.309 18.717 37.560 1.00 0.00 H new ATOM 213 N SER A 14 29.288 14.617 31.646 1.00 0.00 N ATOM 214 CA SER A 14 29.137 13.154 31.728 1.00 0.00 C ATOM 215 C SER A 14 30.187 12.385 30.905 1.00 0.00 C ATOM 216 O SER A 14 30.559 11.265 31.263 1.00 0.00 O ATOM 217 CB SER A 14 27.739 12.747 31.247 1.00 0.00 C ATOM 218 OG SER A 14 27.463 11.411 31.625 1.00 0.00 O ATOM 0 H SER A 14 28.491 15.082 31.210 1.00 0.00 H new ATOM 0 HA SER A 14 29.284 12.889 32.775 1.00 0.00 H new ATOM 0 HB2 SER A 14 26.991 13.415 31.673 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.676 12.847 30.163 1.00 0.00 H new ATOM 0 HG SER A 14 26.568 11.162 31.315 1.00 0.00 H new ATOM 224 N LEU A 15 30.679 12.982 29.810 1.00 0.00 N ATOM 225 CA LEU A 15 31.777 12.455 28.987 1.00 0.00 C ATOM 226 C LEU A 15 33.156 12.771 29.590 1.00 0.00 C ATOM 227 O LEU A 15 34.076 11.957 29.468 1.00 0.00 O ATOM 228 CB LEU A 15 31.724 13.053 27.566 1.00 0.00 C ATOM 229 CG LEU A 15 30.353 13.081 26.878 1.00 0.00 C ATOM 230 CD1 LEU A 15 30.471 13.787 25.530 1.00 0.00 C ATOM 231 CD2 LEU A 15 29.814 11.669 26.653 1.00 0.00 C ATOM 0 H LEU A 15 30.314 13.869 29.463 1.00 0.00 H new ATOM 0 HA LEU A 15 31.646 11.373 28.952 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.101 14.074 27.613 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.410 12.489 26.934 1.00 0.00 H new ATOM 0 HG LEU A 15 29.662 13.617 27.529 1.00 0.00 H new ATOM 0 HD11 LEU A 15 29.496 13.806 25.043 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.820 14.808 25.683 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.181 13.252 24.900 1.00 0.00 H new ATOM 0 HD21 LEU A 15 28.841 11.724 26.164 1.00 0.00 H new ATOM 0 HD22 LEU A 15 30.506 11.112 26.022 1.00 0.00 H new ATOM 0 HD23 LEU A 15 29.709 11.162 27.612 1.00 0.00 H new ATOM 243 N GLY A 16 33.286 13.958 30.198 1.00 0.00 N ATOM 244 CA GLY A 16 34.527 14.531 30.740 1.00 0.00 C ATOM 245 C GLY A 16 35.036 15.798 30.027 1.00 0.00 C ATOM 246 O GLY A 16 36.211 16.141 30.187 1.00 0.00 O ATOM 0 H GLY A 16 32.487 14.577 30.332 1.00 0.00 H new ATOM 0 HA2 GLY A 16 34.369 14.766 31.793 1.00 0.00 H new ATOM 0 HA3 GLY A 16 35.308 13.771 30.696 1.00 0.00 H new ATOM 250 N LEU A 17 34.206 16.471 29.214 1.00 0.00 N ATOM 251 CA LEU A 17 34.589 17.652 28.420 1.00 0.00 C ATOM 252 C LEU A 17 33.563 18.805 28.515 1.00 0.00 C ATOM 253 O LEU A 17 32.540 18.676 29.189 1.00 0.00 O ATOM 254 CB LEU A 17 34.970 17.238 26.977 1.00 0.00 C ATOM 255 CG LEU A 17 34.136 16.134 26.292 1.00 0.00 C ATOM 256 CD1 LEU A 17 34.192 16.318 24.778 1.00 0.00 C ATOM 257 CD2 LEU A 17 34.677 14.723 26.554 1.00 0.00 C ATOM 0 H LEU A 17 33.230 16.205 29.087 1.00 0.00 H new ATOM 0 HA LEU A 17 35.489 18.081 28.860 1.00 0.00 H new ATOM 0 HB2 LEU A 17 34.922 18.129 26.351 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.010 16.912 26.987 1.00 0.00 H new ATOM 0 HG LEU A 17 33.130 16.225 26.701 1.00 0.00 H new ATOM 0 HD11 LEU A 17 33.603 15.538 24.295 1.00 0.00 H new ATOM 0 HD12 LEU A 17 33.786 17.295 24.515 1.00 0.00 H new ATOM 0 HD13 LEU A 17 35.227 16.252 24.442 1.00 0.00 H new ATOM 0 HD21 LEU A 17 34.048 13.992 26.046 1.00 0.00 H new ATOM 0 HD22 LEU A 17 35.697 14.649 26.177 1.00 0.00 H new ATOM 0 HD23 LEU A 17 34.671 14.524 27.626 1.00 0.00 H new ATOM 269 N LEU A 18 33.871 19.964 27.918 1.00 0.00 N ATOM 270 CA LEU A 18 33.118 21.215 28.070 1.00 0.00 C ATOM 271 C LEU A 18 32.088 21.405 26.944 1.00 0.00 C ATOM 272 O LEU A 18 32.406 21.237 25.767 1.00 0.00 O ATOM 273 CB LEU A 18 34.074 22.426 28.114 1.00 0.00 C ATOM 274 CG LEU A 18 34.867 22.617 29.422 1.00 0.00 C ATOM 275 CD1 LEU A 18 35.909 21.527 29.686 1.00 0.00 C ATOM 276 CD2 LEU A 18 35.598 23.957 29.354 1.00 0.00 C ATOM 0 H LEU A 18 34.675 20.059 27.298 1.00 0.00 H new ATOM 0 HA LEU A 18 32.577 21.150 29.014 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.784 22.332 27.293 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.492 23.329 27.931 1.00 0.00 H new ATOM 0 HG LEU A 18 34.141 22.571 30.234 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.423 21.735 30.625 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.414 20.558 29.750 1.00 0.00 H new ATOM 0 HD13 LEU A 18 36.633 21.511 28.872 1.00 0.00 H new ATOM 0 HD21 LEU A 18 36.165 24.109 30.272 1.00 0.00 H new ATOM 0 HD22 LEU A 18 36.279 23.957 28.503 1.00 0.00 H new ATOM 0 HD23 LEU A 18 34.872 24.762 29.238 1.00 0.00 H new ATOM 288 N GLY A 19 30.867 21.812 27.296 1.00 0.00 N ATOM 289 CA GLY A 19 29.804 22.167 26.345 1.00 0.00 C ATOM 290 C GLY A 19 29.630 23.679 26.178 1.00 0.00 C ATOM 291 O GLY A 19 29.476 24.387 27.175 1.00 0.00 O ATOM 0 H GLY A 19 30.580 21.907 28.270 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.029 21.724 25.375 1.00 0.00 H new ATOM 0 HA3 GLY A 19 28.863 21.734 26.683 1.00 0.00 H new ATOM 295 N LYS A 20 29.626 24.170 24.929 1.00 0.00 N ATOM 296 CA LYS A 20 29.322 25.573 24.576 1.00 0.00 C ATOM 297 C LYS A 20 28.722 25.729 23.167 1.00 0.00 C ATOM 298 O LYS A 20 28.930 24.879 22.295 1.00 0.00 O ATOM 299 CB LYS A 20 30.499 26.531 24.871 1.00 0.00 C ATOM 300 CG LYS A 20 31.849 26.281 24.182 1.00 0.00 C ATOM 301 CD LYS A 20 32.600 25.054 24.731 1.00 0.00 C ATOM 302 CE LYS A 20 34.039 24.940 24.236 1.00 0.00 C ATOM 303 NZ LYS A 20 34.896 26.046 24.710 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.838 23.593 24.115 1.00 0.00 H new ATOM 0 HA LYS A 20 28.524 25.888 25.248 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.177 27.539 24.610 1.00 0.00 H new ATOM 0 HB3 LYS A 20 30.671 26.520 25.947 1.00 0.00 H new ATOM 0 HG2 LYS A 20 31.683 26.147 23.113 1.00 0.00 H new ATOM 0 HG3 LYS A 20 32.477 27.164 24.299 1.00 0.00 H new ATOM 0 HD2 LYS A 20 32.603 25.099 25.820 1.00 0.00 H new ATOM 0 HD3 LYS A 20 32.057 24.152 24.450 1.00 0.00 H new ATOM 0 HE2 LYS A 20 34.459 23.992 24.570 1.00 0.00 H new ATOM 0 HE3 LYS A 20 34.043 24.924 23.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 35.869 25.701 24.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 34.891 26.814 24.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 34.532 26.403 25.617 1.00 0.00 H new ATOM 317 N CYS A 21 27.919 26.777 22.973 1.00 0.00 N ATOM 318 CA CYS A 21 27.069 27.003 21.796 1.00 0.00 C ATOM 319 C CYS A 21 27.850 27.308 20.505 1.00 0.00 C ATOM 320 O CYS A 21 28.690 28.213 20.489 1.00 0.00 O ATOM 321 CB CYS A 21 26.085 28.139 22.112 1.00 0.00 C ATOM 322 SG CYS A 21 24.950 28.594 20.768 1.00 0.00 S ATOM 0 H CYS A 21 27.838 27.526 23.661 1.00 0.00 H new ATOM 0 HA CYS A 21 26.540 26.071 21.596 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.493 27.851 22.981 1.00 0.00 H new ATOM 0 HB3 CYS A 21 26.657 29.023 22.395 1.00 0.00 H new ATOM 327 N ILE A 22 27.490 26.620 19.415 1.00 0.00 N ATOM 328 CA ILE A 22 27.942 26.875 18.037 1.00 0.00 C ATOM 329 C ILE A 22 26.705 26.964 17.130 1.00 0.00 C ATOM 330 O ILE A 22 25.901 26.036 17.105 1.00 0.00 O ATOM 331 CB ILE A 22 28.908 25.752 17.573 1.00 0.00 C ATOM 332 CG1 ILE A 22 30.218 25.686 18.389 1.00 0.00 C ATOM 333 CG2 ILE A 22 29.224 25.840 16.068 1.00 0.00 C ATOM 334 CD1 ILE A 22 31.128 26.914 18.279 1.00 0.00 C ATOM 0 H ILE A 22 26.845 25.832 19.470 1.00 0.00 H new ATOM 0 HA ILE A 22 28.491 27.815 17.985 1.00 0.00 H new ATOM 0 HB ILE A 22 28.367 24.825 17.761 1.00 0.00 H new ATOM 0 HG12 ILE A 22 29.964 25.537 19.439 1.00 0.00 H new ATOM 0 HG13 ILE A 22 30.781 24.809 18.069 1.00 0.00 H new ATOM 0 HG21 ILE A 22 29.903 25.034 15.791 1.00 0.00 H new ATOM 0 HG22 ILE A 22 28.300 25.749 15.496 1.00 0.00 H new ATOM 0 HG23 ILE A 22 29.692 26.800 15.850 1.00 0.00 H new ATOM 0 HD11 ILE A 22 32.018 26.763 18.890 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.422 27.057 17.239 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.593 27.796 18.630 1.00 0.00 H new ATOM 346 N GLY A 23 26.551 28.060 16.389 1.00 0.00 N ATOM 347 CA GLY A 23 25.509 28.267 15.374 1.00 0.00 C ATOM 348 C GLY A 23 24.079 28.296 15.921 1.00 0.00 C ATOM 349 O GLY A 23 23.463 29.354 16.034 1.00 0.00 O ATOM 0 H GLY A 23 27.172 28.864 16.480 1.00 0.00 H new ATOM 0 HA2 GLY A 23 25.705 29.207 14.858 1.00 0.00 H new ATOM 0 HA3 GLY A 23 25.583 27.474 14.630 1.00 0.00 H new ATOM 353 N GLU A 24 23.537 27.125 16.227 1.00 0.00 N ATOM 354 CA GLU A 24 22.202 26.922 16.811 1.00 0.00 C ATOM 355 C GLU A 24 22.114 25.667 17.712 1.00 0.00 C ATOM 356 O GLU A 24 21.036 25.313 18.193 1.00 0.00 O ATOM 357 CB GLU A 24 21.168 26.912 15.669 1.00 0.00 C ATOM 358 CG GLU A 24 21.181 25.628 14.821 1.00 0.00 C ATOM 359 CD GLU A 24 20.667 25.872 13.396 1.00 0.00 C ATOM 360 OE1 GLU A 24 21.310 25.396 12.428 1.00 0.00 O ATOM 361 OE2 GLU A 24 19.609 26.518 13.205 1.00 0.00 O1- ATOM 0 H GLU A 24 24.031 26.247 16.071 1.00 0.00 H new ATOM 0 HA GLU A 24 21.984 27.749 17.487 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.173 27.044 16.093 1.00 0.00 H new ATOM 0 HB3 GLU A 24 21.353 27.766 15.018 1.00 0.00 H new ATOM 0 HG2 GLU A 24 22.196 25.233 14.777 1.00 0.00 H new ATOM 0 HG3 GLU A 24 20.565 24.869 15.303 1.00 0.00 H new ATOM 368 N GLU A 25 23.240 24.993 17.956 1.00 0.00 N ATOM 369 CA GLU A 25 23.342 23.736 18.701 1.00 0.00 C ATOM 370 C GLU A 25 24.667 23.683 19.477 1.00 0.00 C ATOM 371 O GLU A 25 25.747 23.948 18.948 1.00 0.00 O ATOM 372 CB GLU A 25 23.204 22.564 17.717 1.00 0.00 C ATOM 373 CG GLU A 25 23.387 21.155 18.303 1.00 0.00 C ATOM 374 CD GLU A 25 22.166 20.619 19.061 1.00 0.00 C ATOM 375 OE1 GLU A 25 22.035 19.373 19.135 1.00 0.00 O ATOM 376 OE2 GLU A 25 21.342 21.413 19.581 1.00 0.00 O1- ATOM 0 H GLU A 25 24.146 25.323 17.625 1.00 0.00 H new ATOM 0 HA GLU A 25 22.540 23.666 19.436 1.00 0.00 H new ATOM 0 HB2 GLU A 25 22.217 22.618 17.258 1.00 0.00 H new ATOM 0 HB3 GLU A 25 23.934 22.700 16.919 1.00 0.00 H new ATOM 0 HG2 GLU A 25 23.627 20.466 17.493 1.00 0.00 H new ATOM 0 HG3 GLU A 25 24.243 21.164 18.978 1.00 0.00 H new ATOM 383 N CYS A 26 24.592 23.343 20.756 1.00 0.00 N ATOM 384 CA CYS A 26 25.758 23.258 21.626 1.00 0.00 C ATOM 385 C CYS A 26 26.553 21.957 21.403 1.00 0.00 C ATOM 386 O CYS A 26 25.971 20.869 21.306 1.00 0.00 O ATOM 387 CB CYS A 26 25.261 23.483 23.053 1.00 0.00 C ATOM 388 SG CYS A 26 26.503 23.339 24.348 1.00 0.00 S ATOM 0 H CYS A 26 23.714 23.117 21.223 1.00 0.00 H new ATOM 0 HA CYS A 26 26.493 24.028 21.394 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.817 24.477 23.110 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.465 22.766 23.258 1.00 0.00 H new ATOM 393 N GLU A 27 27.885 22.066 21.323 1.00 0.00 N ATOM 394 CA GLU A 27 28.790 20.931 21.080 1.00 0.00 C ATOM 395 C GLU A 27 29.866 20.781 22.161 1.00 0.00 C ATOM 396 O GLU A 27 30.348 21.770 22.721 1.00 0.00 O ATOM 397 CB GLU A 27 29.368 20.949 19.647 1.00 0.00 C ATOM 398 CG GLU A 27 30.562 21.885 19.373 1.00 0.00 C ATOM 399 CD GLU A 27 31.171 21.677 17.970 1.00 0.00 C ATOM 400 OE1 GLU A 27 30.478 21.138 17.071 1.00 0.00 O ATOM 401 OE2 GLU A 27 32.356 22.037 17.742 1.00 0.00 O1- ATOM 0 H GLU A 27 28.373 22.956 21.426 1.00 0.00 H new ATOM 0 HA GLU A 27 28.183 20.029 21.155 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.672 19.933 19.394 1.00 0.00 H new ATOM 0 HB3 GLU A 27 28.564 21.221 18.963 1.00 0.00 H new ATOM 0 HG2 GLU A 27 30.237 22.921 19.474 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.331 21.717 20.127 1.00 0.00 H new ATOM 408 N CYS A 28 30.237 19.531 22.436 1.00 0.00 N ATOM 409 CA CYS A 28 31.262 19.181 23.413 1.00 0.00 C ATOM 410 C CYS A 28 32.669 19.216 22.795 1.00 0.00 C ATOM 411 O CYS A 28 32.887 18.588 21.757 1.00 0.00 O ATOM 412 CB CYS A 28 30.980 17.785 23.994 1.00 0.00 C ATOM 413 SG CYS A 28 29.290 17.456 24.563 1.00 0.00 S ATOM 0 H CYS A 28 29.824 18.719 21.976 1.00 0.00 H new ATOM 0 HA CYS A 28 31.228 19.923 24.211 1.00 0.00 H new ATOM 0 HB2 CYS A 28 31.232 17.045 23.234 1.00 0.00 H new ATOM 0 HB3 CYS A 28 31.657 17.624 24.833 1.00 0.00 H new ATOM 418 N VAL A 29 33.622 19.864 23.476 1.00 0.00 N ATOM 419 CA VAL A 29 35.078 19.843 23.203 1.00 0.00 C ATOM 420 C VAL A 29 35.854 20.019 24.525 1.00 0.00 C ATOM 421 O VAL A 29 35.325 20.618 25.458 1.00 0.00 O ATOM 422 CB VAL A 29 35.522 20.922 22.185 1.00 0.00 C ATOM 423 CG1 VAL A 29 34.935 20.715 20.786 1.00 0.00 C ATOM 424 CG2 VAL A 29 35.202 22.353 22.627 1.00 0.00 C ATOM 0 H VAL A 29 33.393 20.451 24.278 1.00 0.00 H new ATOM 0 HA VAL A 29 35.304 18.876 22.753 1.00 0.00 H new ATOM 0 HB VAL A 29 36.604 20.796 22.145 1.00 0.00 H new ATOM 0 HG11 VAL A 29 35.287 21.506 20.123 1.00 0.00 H new ATOM 0 HG12 VAL A 29 35.253 19.748 20.397 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.847 20.744 20.840 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.542 23.054 21.865 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.126 22.459 22.764 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.710 22.566 23.568 1.00 0.00 H new ATOM 434 N PRO A 30 37.099 19.529 24.675 1.00 0.00 N ATOM 435 CA PRO A 30 37.886 19.737 25.905 1.00 0.00 C ATOM 436 C PRO A 30 38.489 21.159 26.045 1.00 0.00 C ATOM 437 O PRO A 30 39.094 21.477 27.076 1.00 0.00 O ATOM 438 CB PRO A 30 38.971 18.658 25.842 1.00 0.00 C ATOM 439 CG PRO A 30 39.207 18.464 24.346 1.00 0.00 C ATOM 440 CD PRO A 30 37.823 18.683 23.734 1.00 0.00 C ATOM 0 HA PRO A 30 37.252 19.657 26.788 1.00 0.00 H new ATOM 0 HB2 PRO A 30 39.880 18.975 26.352 1.00 0.00 H new ATOM 0 HB3 PRO A 30 38.644 17.734 26.318 1.00 0.00 H new ATOM 0 HG2 PRO A 30 39.934 19.177 23.959 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.590 17.467 24.126 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.899 19.161 22.757 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.307 17.734 23.585 1.00 0.00 H new ATOM 448 N TYR A 31 38.350 21.982 24.997 1.00 0.00 N ATOM 449 CA TYR A 31 38.997 23.285 24.772 1.00 0.00 C ATOM 450 C TYR A 31 38.433 24.462 25.584 1.00 0.00 C ATOM 451 O TYR A 31 37.251 24.835 25.426 1.00 0.00 O ATOM 452 CB TYR A 31 38.946 23.592 23.262 1.00 0.00 C ATOM 453 CG TYR A 31 39.468 22.527 22.306 1.00 0.00 C ATOM 454 CD1 TYR A 31 40.482 21.617 22.678 1.00 0.00 C ATOM 455 CD2 TYR A 31 38.935 22.463 21.003 1.00 0.00 C ATOM 456 CE1 TYR A 31 40.918 20.620 21.782 1.00 0.00 C ATOM 457 CE2 TYR A 31 39.382 21.482 20.098 1.00 0.00 C ATOM 458 CZ TYR A 31 40.355 20.539 20.491 1.00 0.00 C ATOM 459 OH TYR A 31 40.720 19.545 19.634 1.00 0.00 O ATOM 460 OXT TYR A 31 39.232 25.090 26.317 1.00 0.00 O1- ATOM 0 H TYR A 31 37.734 21.736 24.222 1.00 0.00 H new ATOM 0 HA TYR A 31 40.020 23.188 25.136 1.00 0.00 H new ATOM 0 HB2 TYR A 31 37.910 23.802 22.997 1.00 0.00 H new ATOM 0 HB3 TYR A 31 39.512 24.507 23.086 1.00 0.00 H new ATOM 0 HD1 TYR A 31 40.928 21.686 23.659 1.00 0.00 H new ATOM 0 HD2 TYR A 31 38.179 23.171 20.697 1.00 0.00 H new ATOM 0 HE1 TYR A 31 41.682 19.919 22.083 1.00 0.00 H new ATOM 0 HE2 TYR A 31 38.978 21.451 19.097 1.00 0.00 H new ATOM 0 HH TYR A 31 40.231 19.644 18.791 1.00 0.00 H new TER 470 TYR A 31