USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 239 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 GLY N :NH3+ -175:sc= 0.116 (180deg=0.111) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.486 K(o=0.49,f=-8.3!) USER MOD Single : A 13 SER OG : rot -130:sc= 0.682 USER MOD Single : A 16 SER OG : rot 72:sc= 0.0869 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0.483 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 32.949 15.245 30.480 1.00 0.00 N ATOM 2 CA GLY A 1 31.735 15.985 30.128 1.00 0.00 C ATOM 3 C GLY A 1 31.971 17.465 30.279 1.00 0.00 C ATOM 4 O GLY A 1 32.551 17.890 31.277 1.00 0.00 O ATOM 0 H1 GLY A 1 32.805 14.232 30.292 1.00 0.00 H new ATOM 0 H2 GLY A 1 33.746 15.593 29.909 1.00 0.00 H new ATOM 0 H3 GLY A 1 33.160 15.384 31.489 1.00 0.00 H new ATOM 0 HA2 GLY A 1 31.445 15.758 29.102 1.00 0.00 H new ATOM 0 HA3 GLY A 1 30.910 15.673 30.769 1.00 0.00 H new ATOM 10 N SER A 2 31.534 18.253 29.300 1.00 0.00 N ATOM 11 CA SER A 2 31.636 19.720 29.283 1.00 0.00 C ATOM 12 C SER A 2 30.307 20.426 28.979 1.00 0.00 C ATOM 13 O SER A 2 30.155 21.594 29.342 1.00 0.00 O ATOM 14 CB SER A 2 32.728 20.141 28.292 1.00 0.00 C ATOM 15 OG SER A 2 32.552 19.526 27.026 1.00 0.00 O ATOM 0 H SER A 2 31.082 17.880 28.465 1.00 0.00 H new ATOM 0 HA SER A 2 31.906 20.038 30.290 1.00 0.00 H new ATOM 0 HB2 SER A 2 32.715 21.225 28.175 1.00 0.00 H new ATOM 0 HB3 SER A 2 33.706 19.875 28.693 1.00 0.00 H new ATOM 0 HG SER A 2 33.264 19.817 26.419 1.00 0.00 H new ATOM 21 N ALA A 3 29.326 19.743 28.373 1.00 0.00 N ATOM 22 CA ALA A 3 28.014 20.316 28.036 1.00 0.00 C ATOM 23 C ALA A 3 26.788 19.586 28.619 1.00 0.00 C ATOM 24 O ALA A 3 25.664 20.050 28.427 1.00 0.00 O ATOM 25 CB ALA A 3 27.936 20.497 26.518 1.00 0.00 C ATOM 0 H ALA A 3 29.422 18.765 28.099 1.00 0.00 H new ATOM 0 HA ALA A 3 27.955 21.283 28.535 1.00 0.00 H new ATOM 0 HB1 ALA A 3 26.968 20.921 26.251 1.00 0.00 H new ATOM 0 HB2 ALA A 3 28.729 21.169 26.190 1.00 0.00 H new ATOM 0 HB3 ALA A 3 28.055 19.530 26.030 1.00 0.00 H new ATOM 31 N PHE A 4 26.999 18.501 29.367 1.00 0.00 N ATOM 32 CA PHE A 4 26.020 17.794 30.217 1.00 0.00 C ATOM 33 C PHE A 4 24.632 17.668 29.563 1.00 0.00 C ATOM 34 O PHE A 4 23.683 18.366 29.928 1.00 0.00 O ATOM 35 CB PHE A 4 25.998 18.442 31.609 1.00 0.00 C ATOM 36 CG PHE A 4 27.385 18.620 32.204 1.00 0.00 C ATOM 37 CD1 PHE A 4 28.035 17.539 32.827 1.00 0.00 C ATOM 38 CD2 PHE A 4 28.058 19.847 32.055 1.00 0.00 C ATOM 39 CE1 PHE A 4 29.351 17.687 33.301 1.00 0.00 C ATOM 40 CE2 PHE A 4 29.377 19.991 32.516 1.00 0.00 C ATOM 41 CZ PHE A 4 30.024 18.913 33.144 1.00 0.00 C ATOM 0 H PHE A 4 27.917 18.058 29.402 1.00 0.00 H new ATOM 0 HA PHE A 4 26.340 16.759 30.336 1.00 0.00 H new ATOM 0 HB2 PHE A 4 25.510 19.414 31.543 1.00 0.00 H new ATOM 0 HB3 PHE A 4 25.397 17.828 32.280 1.00 0.00 H new ATOM 0 HD1 PHE A 4 27.523 16.595 32.941 1.00 0.00 H new ATOM 0 HD2 PHE A 4 27.558 20.681 31.584 1.00 0.00 H new ATOM 0 HE1 PHE A 4 29.846 16.859 33.786 1.00 0.00 H new ATOM 0 HE2 PHE A 4 29.894 20.930 32.388 1.00 0.00 H new ATOM 0 HZ PHE A 4 31.036 19.025 33.505 1.00 0.00 H new ATOM 51 N CYS A 5 24.552 16.872 28.497 1.00 0.00 N ATOM 52 CA CYS A 5 23.543 17.022 27.459 1.00 0.00 C ATOM 53 C CYS A 5 22.105 16.770 27.926 1.00 0.00 C ATOM 54 O CYS A 5 21.718 15.640 28.229 1.00 0.00 O ATOM 55 CB CYS A 5 23.851 16.084 26.292 1.00 0.00 C ATOM 56 SG CYS A 5 22.706 16.279 24.899 1.00 0.00 S ATOM 0 H CYS A 5 25.195 16.098 28.332 1.00 0.00 H new ATOM 0 HA CYS A 5 23.594 18.068 27.157 1.00 0.00 H new ATOM 0 HB2 CYS A 5 24.868 16.266 25.946 1.00 0.00 H new ATOM 0 HB3 CYS A 5 23.814 15.053 26.643 1.00 0.00 H new ATOM 61 N ASN A 6 21.282 17.811 27.798 1.00 0.00 N ATOM 62 CA ASN A 6 19.854 17.676 27.554 1.00 0.00 C ATOM 63 C ASN A 6 19.549 18.074 26.104 1.00 0.00 C ATOM 64 O ASN A 6 19.832 19.203 25.704 1.00 0.00 O ATOM 65 CB ASN A 6 19.063 18.539 28.546 1.00 0.00 C ATOM 66 CG ASN A 6 17.587 18.390 28.265 1.00 0.00 C ATOM 67 OD1 ASN A 6 16.976 19.240 27.647 1.00 0.00 O ATOM 68 ND2 ASN A 6 17.012 17.256 28.578 1.00 0.00 N ATOM 0 H ASN A 6 21.596 18.780 27.862 1.00 0.00 H new ATOM 0 HA ASN A 6 19.551 16.639 27.702 1.00 0.00 H new ATOM 0 HB2 ASN A 6 19.284 18.234 29.569 1.00 0.00 H new ATOM 0 HB3 ASN A 6 19.359 19.584 28.455 1.00 0.00 H new ATOM 0 HD21 ASN A 6 16.045 17.081 28.303 1.00 0.00 H new ATOM 0 HD22 ASN A 6 17.531 16.547 29.097 1.00 0.00 H new ATOM 75 N LEU A 7 18.947 17.178 25.320 1.00 0.00 N ATOM 76 CA LEU A 7 18.606 17.437 23.917 1.00 0.00 C ATOM 77 C LEU A 7 17.574 18.554 23.749 1.00 0.00 C ATOM 78 O LEU A 7 17.732 19.346 22.829 1.00 0.00 O ATOM 79 CB LEU A 7 18.114 16.122 23.296 1.00 0.00 C ATOM 80 CG LEU A 7 17.658 16.226 21.830 1.00 0.00 C ATOM 81 CD1 LEU A 7 18.792 16.607 20.875 1.00 0.00 C ATOM 82 CD2 LEU A 7 17.093 14.876 21.410 1.00 0.00 C ATOM 0 H LEU A 7 18.680 16.247 25.641 1.00 0.00 H new ATOM 0 HA LEU A 7 19.498 17.791 23.400 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.915 15.385 23.360 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.284 15.744 23.893 1.00 0.00 H new ATOM 0 HG LEU A 7 16.911 17.017 21.771 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.407 16.664 19.857 1.00 0.00 H new ATOM 0 HD12 LEU A 7 19.200 17.576 21.163 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.578 15.853 20.924 1.00 0.00 H new ATOM 0 HD21 LEU A 7 16.763 14.927 20.372 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.864 14.112 21.509 1.00 0.00 H new ATOM 0 HD23 LEU A 7 16.247 14.621 22.048 1.00 0.00 H new ATOM 94 N ALA A 8 16.570 18.678 24.621 1.00 0.00 N ATOM 95 CA ALA A 8 15.590 19.761 24.507 1.00 0.00 C ATOM 96 C ALA A 8 16.255 21.145 24.658 1.00 0.00 C ATOM 97 O ALA A 8 16.035 22.014 23.807 1.00 0.00 O ATOM 98 CB ALA A 8 14.456 19.544 25.513 1.00 0.00 C ATOM 0 H ALA A 8 16.415 18.047 25.408 1.00 0.00 H new ATOM 0 HA ALA A 8 15.158 19.742 23.506 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.730 20.353 25.423 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.966 18.592 25.309 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.864 19.533 26.524 1.00 0.00 H new ATOM 104 N ARG A 9 17.130 21.325 25.665 1.00 0.00 N ATOM 105 CA ARG A 9 17.941 22.530 25.872 1.00 0.00 C ATOM 106 C ARG A 9 18.970 22.750 24.764 1.00 0.00 C ATOM 107 O ARG A 9 19.150 23.875 24.318 1.00 0.00 O ATOM 108 CB ARG A 9 18.616 22.384 27.245 1.00 0.00 C ATOM 109 CG ARG A 9 18.841 23.715 27.968 1.00 0.00 C ATOM 110 CD ARG A 9 20.069 24.520 27.524 1.00 0.00 C ATOM 111 NE ARG A 9 21.331 23.802 27.787 1.00 0.00 N ATOM 112 CZ ARG A 9 22.422 23.819 27.041 1.00 0.00 C ATOM 113 NH1 ARG A 9 22.518 24.474 25.924 1.00 0.00 N ATOM 114 NH2 ARG A 9 23.490 23.171 27.388 1.00 0.00 N ATOM 0 H ARG A 9 17.294 20.612 26.376 1.00 0.00 H new ATOM 0 HA ARG A 9 17.302 23.412 25.841 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.003 21.739 27.874 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.576 21.884 27.116 1.00 0.00 H new ATOM 0 HG2 ARG A 9 17.955 24.335 27.831 1.00 0.00 H new ATOM 0 HG3 ARG A 9 18.928 23.516 29.036 1.00 0.00 H new ATOM 0 HD2 ARG A 9 19.992 24.738 26.459 1.00 0.00 H new ATOM 0 HD3 ARG A 9 20.082 25.477 28.046 1.00 0.00 H new ATOM 0 HE ARG A 9 21.365 23.233 28.633 1.00 0.00 H new ATOM 0 HH11 ARG A 9 21.724 25.013 25.579 1.00 0.00 H new ATOM 0 HH12 ARG A 9 23.387 24.449 25.391 1.00 0.00 H new ATOM 0 HH21 ARG A 9 23.501 22.632 28.254 1.00 0.00 H new ATOM 0 HH22 ARG A 9 24.319 23.200 26.795 1.00 0.00 H new ATOM 128 N CYS A 10 19.604 21.683 24.285 1.00 0.00 N ATOM 129 CA CYS A 10 20.583 21.707 23.202 1.00 0.00 C ATOM 130 C CYS A 10 19.924 22.183 21.908 1.00 0.00 C ATOM 131 O CYS A 10 20.412 23.104 21.267 1.00 0.00 O ATOM 132 CB CYS A 10 21.167 20.301 23.003 1.00 0.00 C ATOM 133 SG CYS A 10 22.620 20.227 21.934 1.00 0.00 S ATOM 0 H CYS A 10 19.445 20.745 24.653 1.00 0.00 H new ATOM 0 HA CYS A 10 21.385 22.397 23.463 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.430 19.891 23.978 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.393 19.658 22.585 1.00 0.00 H new ATOM 138 N GLU A 11 18.768 21.612 21.568 1.00 0.00 N ATOM 139 CA GLU A 11 17.973 22.016 20.416 1.00 0.00 C ATOM 140 C GLU A 11 17.548 23.489 20.526 1.00 0.00 C ATOM 141 O GLU A 11 17.767 24.246 19.587 1.00 0.00 O ATOM 142 CB GLU A 11 16.769 21.080 20.261 1.00 0.00 C ATOM 143 CG GLU A 11 17.138 19.779 19.521 1.00 0.00 C ATOM 144 CD GLU A 11 16.789 19.820 18.026 1.00 0.00 C ATOM 145 OE1 GLU A 11 17.017 20.875 17.388 1.00 0.00 O ATOM 146 OE2 GLU A 11 16.215 18.828 17.506 1.00 0.00 O ATOM 0 H GLU A 11 18.354 20.844 22.096 1.00 0.00 H new ATOM 0 HA GLU A 11 18.583 21.933 19.517 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.371 20.836 21.246 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.978 21.595 19.716 1.00 0.00 H new ATOM 0 HG2 GLU A 11 18.206 19.593 19.634 1.00 0.00 H new ATOM 0 HG3 GLU A 11 16.618 18.942 19.987 1.00 0.00 H new ATOM 153 N LEU A 12 17.026 23.930 21.680 1.00 0.00 N ATOM 154 CA LEU A 12 16.645 25.333 21.916 1.00 0.00 C ATOM 155 C LEU A 12 17.839 26.296 21.801 1.00 0.00 C ATOM 156 O LEU A 12 17.719 27.344 21.163 1.00 0.00 O ATOM 157 CB LEU A 12 16.005 25.467 23.312 1.00 0.00 C ATOM 158 CG LEU A 12 14.563 24.946 23.417 1.00 0.00 C ATOM 159 CD1 LEU A 12 14.144 24.829 24.882 1.00 0.00 C ATOM 160 CD2 LEU A 12 13.569 25.873 22.716 1.00 0.00 C ATOM 0 H LEU A 12 16.855 23.322 22.481 1.00 0.00 H new ATOM 0 HA LEU A 12 15.929 25.610 21.142 1.00 0.00 H new ATOM 0 HB2 LEU A 12 16.623 24.930 24.032 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.018 26.518 23.602 1.00 0.00 H new ATOM 0 HG LEU A 12 14.547 23.970 22.932 1.00 0.00 H new ATOM 0 HD11 LEU A 12 13.120 24.459 24.939 1.00 0.00 H new ATOM 0 HD12 LEU A 12 14.810 24.136 25.397 1.00 0.00 H new ATOM 0 HD13 LEU A 12 14.203 25.809 25.357 1.00 0.00 H new ATOM 0 HD21 LEU A 12 12.562 25.468 22.814 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.609 26.862 23.173 1.00 0.00 H new ATOM 0 HD23 LEU A 12 13.827 25.951 21.660 1.00 0.00 H new ATOM 172 N SER A 13 18.985 25.940 22.391 1.00 0.00 N ATOM 173 CA SER A 13 20.200 26.768 22.402 1.00 0.00 C ATOM 174 C SER A 13 20.886 26.811 21.039 1.00 0.00 C ATOM 175 O SER A 13 21.307 27.892 20.624 1.00 0.00 O ATOM 176 CB SER A 13 21.213 26.267 23.435 1.00 0.00 C ATOM 177 OG SER A 13 20.784 26.475 24.770 1.00 0.00 O ATOM 0 H SER A 13 19.098 25.054 22.883 1.00 0.00 H new ATOM 0 HA SER A 13 19.868 27.772 22.665 1.00 0.00 H new ATOM 0 HB2 SER A 13 21.391 25.203 23.277 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.165 26.776 23.280 1.00 0.00 H new ATOM 0 HG SER A 13 21.500 26.909 25.280 1.00 0.00 H new ATOM 183 N CYS A 14 20.971 25.687 20.317 1.00 0.00 N ATOM 184 CA CYS A 14 21.468 25.702 18.930 1.00 0.00 C ATOM 185 C CYS A 14 20.526 26.511 18.014 1.00 0.00 C ATOM 186 O CYS A 14 20.981 27.316 17.196 1.00 0.00 O ATOM 187 CB CYS A 14 21.675 24.267 18.414 1.00 0.00 C ATOM 188 SG CYS A 14 22.882 23.271 19.333 1.00 0.00 S ATOM 0 H CYS A 14 20.706 24.764 20.662 1.00 0.00 H new ATOM 0 HA CYS A 14 22.437 26.201 18.915 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.715 23.751 18.433 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.990 24.317 17.372 1.00 0.00 H new ATOM 193 N ARG A 15 19.206 26.396 18.210 1.00 0.00 N ATOM 194 CA ARG A 15 18.194 27.129 17.430 1.00 0.00 C ATOM 195 C ARG A 15 18.223 28.638 17.677 1.00 0.00 C ATOM 196 O ARG A 15 18.007 29.396 16.734 1.00 0.00 O ATOM 197 CB ARG A 15 16.835 26.475 17.695 1.00 0.00 C ATOM 198 CG ARG A 15 15.699 26.946 16.775 1.00 0.00 C ATOM 199 CD ARG A 15 14.595 25.879 16.671 1.00 0.00 C ATOM 200 NE ARG A 15 15.045 24.725 15.862 1.00 0.00 N ATOM 201 CZ ARG A 15 15.542 23.581 16.300 1.00 0.00 C ATOM 202 NH1 ARG A 15 15.492 23.182 17.532 1.00 0.00 N ATOM 203 NH2 ARG A 15 16.167 22.780 15.498 1.00 0.00 N ATOM 0 H ARG A 15 18.804 25.786 18.922 1.00 0.00 H new ATOM 0 HA ARG A 15 18.418 27.053 16.366 1.00 0.00 H new ATOM 0 HB2 ARG A 15 16.942 25.395 17.592 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.550 26.670 18.729 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.277 27.875 17.159 1.00 0.00 H new ATOM 0 HG3 ARG A 15 16.096 27.162 15.783 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.316 25.541 17.669 1.00 0.00 H new ATOM 0 HD3 ARG A 15 13.703 26.316 16.222 1.00 0.00 H new ATOM 0 HE ARG A 15 14.962 24.823 14.850 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.046 23.766 18.239 1.00 0.00 H new ATOM 0 HH12 ARG A 15 15.899 22.284 17.794 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.281 23.029 14.515 1.00 0.00 H new ATOM 0 HH22 ARG A 15 16.546 21.900 15.849 1.00 0.00 H new ATOM 217 N SER A 16 18.641 29.091 18.862 1.00 0.00 N ATOM 218 CA SER A 16 18.936 30.509 19.141 1.00 0.00 C ATOM 219 C SER A 16 20.116 31.090 18.336 1.00 0.00 C ATOM 220 O SER A 16 20.276 32.311 18.306 1.00 0.00 O ATOM 221 CB SER A 16 19.150 30.725 20.647 1.00 0.00 C ATOM 222 OG SER A 16 17.934 30.532 21.352 1.00 0.00 O ATOM 0 H SER A 16 18.787 28.481 19.667 1.00 0.00 H new ATOM 0 HA SER A 16 18.059 31.062 18.806 1.00 0.00 H new ATOM 0 HB2 SER A 16 19.906 30.032 21.016 1.00 0.00 H new ATOM 0 HB3 SER A 16 19.526 31.732 20.827 1.00 0.00 H new ATOM 0 HG SER A 16 17.713 29.577 21.368 1.00 0.00 H new ATOM 228 N LEU A 17 20.913 30.265 17.643 1.00 0.00 N ATOM 229 CA LEU A 17 21.950 30.691 16.676 1.00 0.00 C ATOM 230 C LEU A 17 21.589 30.299 15.220 1.00 0.00 C ATOM 231 O LEU A 17 22.363 30.537 14.286 1.00 0.00 O ATOM 232 CB LEU A 17 23.345 30.155 17.069 1.00 0.00 C ATOM 233 CG LEU A 17 23.609 29.867 18.556 1.00 0.00 C ATOM 234 CD1 LEU A 17 24.942 29.140 18.721 1.00 0.00 C ATOM 235 CD2 LEU A 17 23.657 31.141 19.401 1.00 0.00 C ATOM 0 H LEU A 17 20.857 29.251 17.738 1.00 0.00 H new ATOM 0 HA LEU A 17 21.987 31.780 16.715 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.519 29.233 16.513 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.089 30.876 16.730 1.00 0.00 H new ATOM 0 HG LEU A 17 22.780 29.251 18.903 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.119 28.941 19.778 1.00 0.00 H new ATOM 0 HD12 LEU A 17 24.913 28.198 18.174 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.747 29.762 18.329 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.846 30.880 20.442 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.456 31.788 19.038 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.704 31.664 19.325 1.00 0.00 H new ATOM 247 N GLY A 18 20.412 29.692 15.029 1.00 0.00 N ATOM 248 CA GLY A 18 19.815 29.353 13.732 1.00 0.00 C ATOM 249 C GLY A 18 20.149 27.961 13.176 1.00 0.00 C ATOM 250 O GLY A 18 19.996 27.754 11.966 1.00 0.00 O ATOM 0 H GLY A 18 19.822 29.410 15.812 1.00 0.00 H new ATOM 0 HA2 GLY A 18 18.732 29.436 13.821 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.133 30.099 13.003 1.00 0.00 H new ATOM 254 N LEU A 19 20.619 27.020 14.010 1.00 0.00 N ATOM 255 CA LEU A 19 21.038 25.670 13.599 1.00 0.00 C ATOM 256 C LEU A 19 20.552 24.540 14.534 1.00 0.00 C ATOM 257 O LEU A 19 19.857 24.779 15.519 1.00 0.00 O ATOM 258 CB LEU A 19 22.554 25.653 13.310 1.00 0.00 C ATOM 259 CG LEU A 19 23.526 25.711 14.496 1.00 0.00 C ATOM 260 CD1 LEU A 19 24.922 25.271 14.044 1.00 0.00 C ATOM 261 CD2 LEU A 19 23.684 27.109 15.072 1.00 0.00 C ATOM 0 H LEU A 19 20.721 27.180 15.012 1.00 0.00 H new ATOM 0 HA LEU A 19 20.525 25.436 12.666 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.774 24.747 12.745 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.777 26.497 12.657 1.00 0.00 H new ATOM 0 HG LEU A 19 23.104 25.054 15.257 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.609 25.314 14.890 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.877 24.250 13.665 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.275 25.936 13.256 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.384 27.081 15.907 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.065 27.779 14.301 1.00 0.00 H new ATOM 0 HD23 LEU A 19 22.717 27.470 15.421 1.00 0.00 H new ATOM 273 N LEU A 20 20.877 23.291 14.182 1.00 0.00 N ATOM 274 CA LEU A 20 20.252 22.056 14.675 1.00 0.00 C ATOM 275 C LEU A 20 21.016 21.471 15.871 1.00 0.00 C ATOM 276 O LEU A 20 22.242 21.381 15.819 1.00 0.00 O ATOM 277 CB LEU A 20 20.184 21.106 13.459 1.00 0.00 C ATOM 278 CG LEU A 20 19.347 19.817 13.520 1.00 0.00 C ATOM 279 CD1 LEU A 20 20.139 18.624 14.047 1.00 0.00 C ATOM 280 CD2 LEU A 20 18.070 19.945 14.337 1.00 0.00 C ATOM 0 H LEU A 20 21.622 23.103 13.511 1.00 0.00 H new ATOM 0 HA LEU A 20 19.250 22.233 15.067 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.815 21.689 12.615 1.00 0.00 H new ATOM 0 HB3 LEU A 20 21.207 20.814 13.221 1.00 0.00 H new ATOM 0 HG LEU A 20 19.071 19.644 12.480 1.00 0.00 H new ATOM 0 HD11 LEU A 20 19.498 17.743 14.068 1.00 0.00 H new ATOM 0 HD12 LEU A 20 20.992 18.437 13.395 1.00 0.00 H new ATOM 0 HD13 LEU A 20 20.493 18.839 15.055 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.537 18.994 14.331 1.00 0.00 H new ATOM 0 HD22 LEU A 20 18.320 20.214 15.363 1.00 0.00 H new ATOM 0 HD23 LEU A 20 17.437 20.719 13.903 1.00 0.00 H new ATOM 292 N GLY A 21 20.317 21.065 16.939 1.00 0.00 N ATOM 293 CA GLY A 21 20.945 20.473 18.127 1.00 0.00 C ATOM 294 C GLY A 21 21.042 18.945 18.079 1.00 0.00 C ATOM 295 O GLY A 21 20.049 18.264 17.807 1.00 0.00 O ATOM 0 H GLY A 21 19.302 21.138 17.004 1.00 0.00 H new ATOM 0 HA2 GLY A 21 21.946 20.888 18.242 1.00 0.00 H new ATOM 0 HA3 GLY A 21 20.376 20.764 19.010 1.00 0.00 H new ATOM 299 N LYS A 22 22.227 18.407 18.390 1.00 0.00 N ATOM 300 CA LYS A 22 22.540 16.979 18.484 1.00 0.00 C ATOM 301 C LYS A 22 23.115 16.618 19.857 1.00 0.00 C ATOM 302 O LYS A 22 23.956 17.338 20.399 1.00 0.00 O ATOM 303 CB LYS A 22 23.530 16.624 17.355 1.00 0.00 C ATOM 304 CG LYS A 22 23.508 15.129 17.017 1.00 0.00 C ATOM 305 CD LYS A 22 22.237 14.760 16.237 1.00 0.00 C ATOM 306 CE LYS A 22 22.490 14.794 14.729 1.00 0.00 C ATOM 307 NZ LYS A 22 21.405 14.132 13.973 1.00 0.00 N ATOM 0 H LYS A 22 23.038 18.991 18.594 1.00 0.00 H new ATOM 0 HA LYS A 22 21.624 16.399 18.369 1.00 0.00 H new ATOM 0 HB2 LYS A 22 23.284 17.200 16.463 1.00 0.00 H new ATOM 0 HB3 LYS A 22 24.538 16.913 17.653 1.00 0.00 H new ATOM 0 HG2 LYS A 22 24.388 14.873 16.427 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.558 14.544 17.935 1.00 0.00 H new ATOM 0 HD2 LYS A 22 21.902 13.765 16.531 1.00 0.00 H new ATOM 0 HD3 LYS A 22 21.436 15.454 16.491 1.00 0.00 H new ATOM 0 HE2 LYS A 22 22.583 15.829 14.400 1.00 0.00 H new ATOM 0 HE3 LYS A 22 23.438 14.303 14.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 21.614 14.176 12.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 21.333 13.138 14.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 20.504 14.616 14.163 1.00 0.00 H new ATOM 321 N CYS A 23 22.691 15.477 20.396 1.00 0.00 N ATOM 322 CA CYS A 23 23.199 14.928 21.653 1.00 0.00 C ATOM 323 C CYS A 23 24.124 13.731 21.379 1.00 0.00 C ATOM 324 O CYS A 23 23.723 12.785 20.696 1.00 0.00 O ATOM 325 CB CYS A 23 22.004 14.549 22.531 1.00 0.00 C ATOM 326 SG CYS A 23 22.366 14.367 24.290 1.00 0.00 S ATOM 0 H CYS A 23 21.972 14.897 19.964 1.00 0.00 H new ATOM 0 HA CYS A 23 23.799 15.669 22.181 1.00 0.00 H new ATOM 0 HB2 CYS A 23 21.232 15.309 22.413 1.00 0.00 H new ATOM 0 HB3 CYS A 23 21.587 13.611 22.164 1.00 0.00 H new ATOM 331 N ILE A 24 25.353 13.758 21.896 1.00 0.00 N ATOM 332 CA ILE A 24 26.390 12.730 21.684 1.00 0.00 C ATOM 333 C ILE A 24 26.747 12.122 23.042 1.00 0.00 C ATOM 334 O ILE A 24 27.680 12.561 23.722 1.00 0.00 O ATOM 335 CB ILE A 24 27.613 13.294 20.921 1.00 0.00 C ATOM 336 CG1 ILE A 24 27.171 14.101 19.677 1.00 0.00 C ATOM 337 CG2 ILE A 24 28.545 12.128 20.534 1.00 0.00 C ATOM 338 CD1 ILE A 24 28.326 14.552 18.780 1.00 0.00 C ATOM 0 H ILE A 24 25.671 14.519 22.495 1.00 0.00 H new ATOM 0 HA ILE A 24 26.007 11.937 21.041 1.00 0.00 H new ATOM 0 HB ILE A 24 28.156 13.983 21.568 1.00 0.00 H new ATOM 0 HG12 ILE A 24 26.484 13.493 19.088 1.00 0.00 H new ATOM 0 HG13 ILE A 24 26.616 14.980 20.006 1.00 0.00 H new ATOM 0 HG21 ILE A 24 29.410 12.517 19.996 1.00 0.00 H new ATOM 0 HG22 ILE A 24 28.879 11.615 21.436 1.00 0.00 H new ATOM 0 HG23 ILE A 24 28.006 11.427 19.897 1.00 0.00 H new ATOM 0 HD11 ILE A 24 27.931 15.111 17.932 1.00 0.00 H new ATOM 0 HD12 ILE A 24 29.002 15.189 19.350 1.00 0.00 H new ATOM 0 HD13 ILE A 24 28.868 13.678 18.418 1.00 0.00 H new ATOM 350 N GLY A 25 25.928 11.160 23.465 1.00 0.00 N ATOM 351 CA GLY A 25 25.903 10.608 24.820 1.00 0.00 C ATOM 352 C GLY A 25 25.676 11.697 25.874 1.00 0.00 C ATOM 353 O GLY A 25 24.541 12.072 26.169 1.00 0.00 O ATOM 0 H GLY A 25 25.238 10.727 22.851 1.00 0.00 H new ATOM 0 HA2 GLY A 25 25.113 9.861 24.894 1.00 0.00 H new ATOM 0 HA3 GLY A 25 26.845 10.097 25.022 1.00 0.00 H new ATOM 357 N GLU A 26 26.781 12.208 26.411 1.00 0.00 N ATOM 358 CA GLU A 26 26.841 13.261 27.434 1.00 0.00 C ATOM 359 C GLU A 26 27.063 14.685 26.885 1.00 0.00 C ATOM 360 O GLU A 26 26.939 15.643 27.645 1.00 0.00 O ATOM 361 CB GLU A 26 27.879 12.874 28.497 1.00 0.00 C ATOM 362 CG GLU A 26 29.294 12.948 27.941 1.00 0.00 C ATOM 363 CD GLU A 26 30.316 12.305 28.880 1.00 0.00 C ATOM 364 OE1 GLU A 26 30.372 11.060 28.957 1.00 0.00 O ATOM 365 OE2 GLU A 26 31.108 13.013 29.555 1.00 0.00 O ATOM 0 H GLU A 26 27.708 11.886 26.134 1.00 0.00 H new ATOM 0 HA GLU A 26 25.853 13.319 27.890 1.00 0.00 H new ATOM 0 HB2 GLU A 26 27.788 13.539 29.356 1.00 0.00 H new ATOM 0 HB3 GLU A 26 27.678 11.864 28.853 1.00 0.00 H new ATOM 0 HG2 GLU A 26 29.329 12.450 26.972 1.00 0.00 H new ATOM 0 HG3 GLU A 26 29.563 13.991 27.773 1.00 0.00 H new ATOM 372 N GLU A 27 27.393 14.875 25.602 1.00 0.00 N ATOM 373 CA GLU A 27 27.722 16.182 25.021 1.00 0.00 C ATOM 374 C GLU A 27 26.615 16.784 24.140 1.00 0.00 C ATOM 375 O GLU A 27 25.908 16.069 23.434 1.00 0.00 O ATOM 376 CB GLU A 27 29.023 16.049 24.218 1.00 0.00 C ATOM 377 CG GLU A 27 30.046 17.096 24.646 1.00 0.00 C ATOM 378 CD GLU A 27 30.624 16.779 26.030 1.00 0.00 C ATOM 379 OE1 GLU A 27 31.595 15.988 26.100 1.00 0.00 O ATOM 380 OE2 GLU A 27 30.080 17.273 27.044 1.00 0.00 O ATOM 0 H GLU A 27 27.440 14.112 24.927 1.00 0.00 H new ATOM 0 HA GLU A 27 27.836 16.877 25.853 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.439 15.052 24.358 1.00 0.00 H new ATOM 0 HB3 GLU A 27 28.810 16.159 23.155 1.00 0.00 H new ATOM 0 HG2 GLU A 27 30.853 17.139 23.914 1.00 0.00 H new ATOM 0 HG3 GLU A 27 29.577 18.080 24.662 1.00 0.00 H new ATOM 387 N CYS A 28 26.512 18.117 24.133 1.00 0.00 N ATOM 388 CA CYS A 28 25.650 18.885 23.230 1.00 0.00 C ATOM 389 C CYS A 28 26.497 19.587 22.156 1.00 0.00 C ATOM 390 O CYS A 28 27.364 20.412 22.478 1.00 0.00 O ATOM 391 CB CYS A 28 24.817 19.888 24.041 1.00 0.00 C ATOM 392 SG CYS A 28 24.009 21.187 23.060 1.00 0.00 S ATOM 0 H CYS A 28 27.041 18.708 24.774 1.00 0.00 H new ATOM 0 HA CYS A 28 24.964 18.211 22.717 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.052 19.341 24.591 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.464 20.361 24.780 1.00 0.00 H new ATOM 397 N LYS A 29 26.216 19.284 20.884 1.00 0.00 N ATOM 398 CA LYS A 29 26.854 19.866 19.697 1.00 0.00 C ATOM 399 C LYS A 29 25.790 20.434 18.758 1.00 0.00 C ATOM 400 O LYS A 29 24.697 19.876 18.651 1.00 0.00 O ATOM 401 CB LYS A 29 27.681 18.787 18.969 1.00 0.00 C ATOM 402 CG LYS A 29 28.812 18.131 19.781 1.00 0.00 C ATOM 403 CD LYS A 29 29.887 19.121 20.248 1.00 0.00 C ATOM 404 CE LYS A 29 30.944 18.389 21.079 1.00 0.00 C ATOM 405 NZ LYS A 29 31.923 19.337 21.657 1.00 0.00 N ATOM 0 H LYS A 29 25.505 18.594 20.642 1.00 0.00 H new ATOM 0 HA LYS A 29 27.517 20.674 20.007 1.00 0.00 H new ATOM 0 HB2 LYS A 29 27.001 18.003 18.634 1.00 0.00 H new ATOM 0 HB3 LYS A 29 28.116 19.235 18.076 1.00 0.00 H new ATOM 0 HG2 LYS A 29 28.383 17.636 20.652 1.00 0.00 H new ATOM 0 HG3 LYS A 29 29.282 17.357 19.174 1.00 0.00 H new ATOM 0 HD2 LYS A 29 30.355 19.597 19.386 1.00 0.00 H new ATOM 0 HD3 LYS A 29 29.431 19.914 20.841 1.00 0.00 H new ATOM 0 HE2 LYS A 29 30.458 17.831 21.879 1.00 0.00 H new ATOM 0 HE3 LYS A 29 31.463 17.663 20.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 32.627 18.812 22.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 32.402 19.851 20.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 31.429 20.014 22.272 1.00 0.00 H new ATOM 419 N CYS A 30 26.120 21.503 18.039 1.00 0.00 N ATOM 420 CA CYS A 30 25.252 22.058 17.000 1.00 0.00 C ATOM 421 C CYS A 30 25.793 21.777 15.591 1.00 0.00 C ATOM 422 O CYS A 30 27.004 21.819 15.359 1.00 0.00 O ATOM 423 CB CYS A 30 25.007 23.555 17.221 1.00 0.00 C ATOM 424 SG CYS A 30 24.661 24.133 18.902 1.00 0.00 S ATOM 0 H CYS A 30 26.997 22.011 18.159 1.00 0.00 H new ATOM 0 HA CYS A 30 24.290 21.551 17.078 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.884 24.092 16.860 1.00 0.00 H new ATOM 0 HB3 CYS A 30 24.169 23.851 16.589 1.00 0.00 H new ATOM 429 N VAL A 31 24.887 21.526 14.641 1.00 0.00 N ATOM 430 CA VAL A 31 25.195 21.239 13.228 1.00 0.00 C ATOM 431 C VAL A 31 24.284 22.007 12.257 1.00 0.00 C ATOM 432 O VAL A 31 23.131 22.287 12.586 1.00 0.00 O ATOM 433 CB VAL A 31 25.159 19.726 12.913 1.00 0.00 C ATOM 434 CG1 VAL A 31 26.486 19.087 13.321 1.00 0.00 C ATOM 435 CG2 VAL A 31 23.999 18.977 13.579 1.00 0.00 C ATOM 0 H VAL A 31 23.886 21.516 14.836 1.00 0.00 H new ATOM 0 HA VAL A 31 26.215 21.591 13.076 1.00 0.00 H new ATOM 0 HB VAL A 31 24.999 19.640 11.838 1.00 0.00 H new ATOM 0 HG11 VAL A 31 26.460 18.020 13.099 1.00 0.00 H new ATOM 0 HG12 VAL A 31 27.300 19.553 12.766 1.00 0.00 H new ATOM 0 HG13 VAL A 31 26.646 19.231 14.390 1.00 0.00 H new ATOM 0 HG21 VAL A 31 24.044 17.922 13.309 1.00 0.00 H new ATOM 0 HG22 VAL A 31 24.075 19.078 14.662 1.00 0.00 H new ATOM 0 HG23 VAL A 31 23.052 19.398 13.241 1.00 0.00 H new ATOM 445 N PRO A 32 24.770 22.369 11.055 1.00 0.00 N ATOM 446 CA PRO A 32 24.084 23.263 10.118 1.00 0.00 C ATOM 447 C PRO A 32 23.032 22.530 9.259 1.00 0.00 C ATOM 448 O PRO A 32 23.131 22.527 8.029 1.00 0.00 O ATOM 449 CB PRO A 32 25.221 23.910 9.315 1.00 0.00 C ATOM 450 CG PRO A 32 26.241 22.775 9.226 1.00 0.00 C ATOM 451 CD PRO A 32 26.129 22.117 10.591 1.00 0.00 C ATOM 0 HA PRO A 32 23.482 24.020 10.621 1.00 0.00 H new ATOM 0 HB2 PRO A 32 24.889 24.237 8.330 1.00 0.00 H new ATOM 0 HB3 PRO A 32 25.629 24.785 9.820 1.00 0.00 H new ATOM 0 HG2 PRO A 32 26.004 22.080 8.421 1.00 0.00 H new ATOM 0 HG3 PRO A 32 27.247 23.149 9.038 1.00 0.00 H new ATOM 0 HD2 PRO A 32 26.325 21.047 10.524 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.860 22.533 11.284 1.00 0.00 H new ATOM 459 N TYR A 33 22.039 21.899 9.904 1.00 0.00 N ATOM 460 CA TYR A 33 20.926 21.123 9.312 1.00 0.00 C ATOM 461 C TYR A 33 21.348 20.194 8.163 1.00 0.00 C ATOM 462 O TYR A 33 21.957 19.136 8.440 1.00 0.00 O ATOM 463 CB TYR A 33 19.757 22.050 8.920 1.00 0.00 C ATOM 464 CG TYR A 33 18.971 22.657 10.069 1.00 0.00 C ATOM 465 CD1 TYR A 33 18.017 21.883 10.757 1.00 0.00 C ATOM 466 CD2 TYR A 33 19.137 24.013 10.402 1.00 0.00 C ATOM 467 CE1 TYR A 33 17.232 22.465 11.773 1.00 0.00 C ATOM 468 CE2 TYR A 33 18.344 24.599 11.408 1.00 0.00 C ATOM 469 CZ TYR A 33 17.395 23.824 12.106 1.00 0.00 C ATOM 470 OH TYR A 33 16.646 24.388 13.091 1.00 0.00 O ATOM 471 OXT TYR A 33 21.044 20.477 6.980 1.00 0.00 O ATOM 0 H TYR A 33 21.984 21.915 10.922 1.00 0.00 H new ATOM 0 HA TYR A 33 20.577 20.447 10.093 1.00 0.00 H new ATOM 0 HB2 TYR A 33 20.153 22.861 8.309 1.00 0.00 H new ATOM 0 HB3 TYR A 33 19.067 21.485 8.293 1.00 0.00 H new ATOM 0 HD1 TYR A 33 17.886 20.841 10.506 1.00 0.00 H new ATOM 0 HD2 TYR A 33 19.875 24.608 9.884 1.00 0.00 H new ATOM 0 HE1 TYR A 33 16.503 21.866 12.298 1.00 0.00 H new ATOM 0 HE2 TYR A 33 18.463 25.646 11.646 1.00 0.00 H new ATOM 0 HH TYR A 33 16.890 25.332 13.188 1.00 0.00 H new TER 481 TYR A 33