USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.283 K(o=0.28,f=-6.5!) USER MOD Single : A 13 SER OG : rot 90:sc= 1.24 USER MOD Single : A 16 SER OG : rot 180:sc= 0 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=-0.00339 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 32.698 17.698 36.725 1.00 0.00 N ATOM 2 CA GLY A 1 33.037 17.759 35.296 1.00 0.00 C ATOM 3 C GLY A 1 31.808 17.509 34.440 1.00 0.00 C ATOM 4 O GLY A 1 31.016 18.433 34.230 1.00 0.00 O ATOM 0 H1 GLY A 1 33.552 17.872 37.292 1.00 0.00 H new ATOM 0 H2 GLY A 1 31.984 18.422 36.944 1.00 0.00 H new ATOM 0 H3 GLY A 1 32.317 16.757 36.952 1.00 0.00 H new ATOM 0 HA2 GLY A 1 33.459 18.736 35.059 1.00 0.00 H new ATOM 0 HA3 GLY A 1 33.802 17.017 35.067 1.00 0.00 H new ATOM 10 N SER A 2 31.636 16.282 33.939 1.00 0.00 N ATOM 11 CA SER A 2 30.570 15.908 32.988 1.00 0.00 C ATOM 12 C SER A 2 29.178 15.932 33.633 1.00 0.00 C ATOM 13 O SER A 2 28.994 15.412 34.739 1.00 0.00 O ATOM 14 CB SER A 2 30.850 14.524 32.387 1.00 0.00 C ATOM 15 OG SER A 2 32.153 14.498 31.833 1.00 0.00 O ATOM 0 H SER A 2 32.244 15.500 34.185 1.00 0.00 H new ATOM 0 HA SER A 2 30.573 16.655 32.194 1.00 0.00 H new ATOM 0 HB2 SER A 2 30.756 13.757 33.156 1.00 0.00 H new ATOM 0 HB3 SER A 2 30.113 14.295 31.617 1.00 0.00 H new ATOM 0 HG SER A 2 32.329 13.612 31.452 1.00 0.00 H new ATOM 21 N ALA A 3 28.206 16.554 32.958 1.00 0.00 N ATOM 22 CA ALA A 3 26.910 16.918 33.548 1.00 0.00 C ATOM 23 C ALA A 3 25.666 16.471 32.747 1.00 0.00 C ATOM 24 O ALA A 3 24.559 16.931 33.044 1.00 0.00 O ATOM 25 CB ALA A 3 26.939 18.432 33.800 1.00 0.00 C ATOM 0 H ALA A 3 28.296 16.822 31.978 1.00 0.00 H new ATOM 0 HA ALA A 3 26.792 16.364 34.479 1.00 0.00 H new ATOM 0 HB1 ALA A 3 25.992 18.746 34.239 1.00 0.00 H new ATOM 0 HB2 ALA A 3 27.753 18.672 34.484 1.00 0.00 H new ATOM 0 HB3 ALA A 3 27.092 18.955 32.856 1.00 0.00 H new ATOM 31 N PHE A 4 25.834 15.569 31.772 1.00 0.00 N ATOM 32 CA PHE A 4 24.828 15.093 30.816 1.00 0.00 C ATOM 33 C PHE A 4 24.231 16.173 29.895 1.00 0.00 C ATOM 34 O PHE A 4 24.070 17.341 30.254 1.00 0.00 O ATOM 35 CB PHE A 4 23.751 14.242 31.511 1.00 0.00 C ATOM 36 CG PHE A 4 24.311 13.050 32.265 1.00 0.00 C ATOM 37 CD1 PHE A 4 24.588 11.853 31.578 1.00 0.00 C ATOM 38 CD2 PHE A 4 24.585 13.141 33.644 1.00 0.00 C ATOM 39 CE1 PHE A 4 25.139 10.756 32.263 1.00 0.00 C ATOM 40 CE2 PHE A 4 25.144 12.046 34.327 1.00 0.00 C ATOM 41 CZ PHE A 4 25.425 10.854 33.636 1.00 0.00 C ATOM 0 H PHE A 4 26.738 15.122 31.620 1.00 0.00 H new ATOM 0 HA PHE A 4 25.376 14.449 30.128 1.00 0.00 H new ATOM 0 HB2 PHE A 4 23.195 14.872 32.205 1.00 0.00 H new ATOM 0 HB3 PHE A 4 23.041 13.888 30.763 1.00 0.00 H new ATOM 0 HD1 PHE A 4 24.377 11.777 30.522 1.00 0.00 H new ATOM 0 HD2 PHE A 4 24.365 14.054 34.178 1.00 0.00 H new ATOM 0 HE1 PHE A 4 25.343 9.837 31.734 1.00 0.00 H new ATOM 0 HE2 PHE A 4 25.358 12.121 35.383 1.00 0.00 H new ATOM 0 HZ PHE A 4 25.860 10.015 34.159 1.00 0.00 H new ATOM 51 N CYS A 5 23.885 15.748 28.687 1.00 0.00 N ATOM 52 CA CYS A 5 23.155 16.523 27.681 1.00 0.00 C ATOM 53 C CYS A 5 21.637 16.243 27.740 1.00 0.00 C ATOM 54 O CYS A 5 21.207 15.177 28.191 1.00 0.00 O ATOM 55 CB CYS A 5 23.779 16.201 26.313 1.00 0.00 C ATOM 56 SG CYS A 5 23.146 17.122 24.884 1.00 0.00 S ATOM 0 H CYS A 5 24.115 14.809 28.362 1.00 0.00 H new ATOM 0 HA CYS A 5 23.246 17.592 27.872 1.00 0.00 H new ATOM 0 HB2 CYS A 5 24.853 16.376 26.380 1.00 0.00 H new ATOM 0 HB3 CYS A 5 23.641 15.137 26.119 1.00 0.00 H new ATOM 61 N ASN A 6 20.819 17.183 27.257 1.00 0.00 N ATOM 62 CA ASN A 6 19.387 17.002 26.983 1.00 0.00 C ATOM 63 C ASN A 6 19.083 17.545 25.583 1.00 0.00 C ATOM 64 O ASN A 6 19.368 18.714 25.311 1.00 0.00 O ATOM 65 CB ASN A 6 18.554 17.722 28.061 1.00 0.00 C ATOM 66 CG ASN A 6 17.063 17.761 27.761 1.00 0.00 C ATOM 67 OD1 ASN A 6 16.499 18.794 27.437 1.00 0.00 O ATOM 68 ND2 ASN A 6 16.382 16.648 27.850 1.00 0.00 N ATOM 0 H ASN A 6 21.145 18.124 27.038 1.00 0.00 H new ATOM 0 HA ASN A 6 19.123 15.945 27.014 1.00 0.00 H new ATOM 0 HB2 ASN A 6 18.709 17.225 29.019 1.00 0.00 H new ATOM 0 HB3 ASN A 6 18.920 18.743 28.168 1.00 0.00 H new ATOM 0 HD21 ASN A 6 15.382 16.644 27.649 1.00 0.00 H new ATOM 0 HD22 ASN A 6 16.851 15.783 28.120 1.00 0.00 H new ATOM 75 N LEU A 7 18.505 16.728 24.698 1.00 0.00 N ATOM 76 CA LEU A 7 18.306 17.120 23.299 1.00 0.00 C ATOM 77 C LEU A 7 17.401 18.347 23.167 1.00 0.00 C ATOM 78 O LEU A 7 17.757 19.253 22.427 1.00 0.00 O ATOM 79 CB LEU A 7 17.791 15.913 22.495 1.00 0.00 C ATOM 80 CG LEU A 7 17.774 16.126 20.970 1.00 0.00 C ATOM 81 CD1 LEU A 7 19.175 16.340 20.392 1.00 0.00 C ATOM 82 CD2 LEU A 7 17.175 14.893 20.294 1.00 0.00 C ATOM 0 H LEU A 7 18.167 15.793 24.924 1.00 0.00 H new ATOM 0 HA LEU A 7 19.265 17.423 22.880 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.414 15.048 22.722 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.781 15.674 22.828 1.00 0.00 H new ATOM 0 HG LEU A 7 17.180 17.020 20.781 1.00 0.00 H new ATOM 0 HD11 LEU A 7 19.106 16.485 19.314 1.00 0.00 H new ATOM 0 HD12 LEU A 7 19.626 17.221 20.848 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.792 15.466 20.601 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.161 15.041 19.214 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.779 14.018 20.533 1.00 0.00 H new ATOM 0 HD23 LEU A 7 16.157 14.740 20.652 1.00 0.00 H new ATOM 94 N ALA A 8 16.316 18.457 23.937 1.00 0.00 N ATOM 95 CA ALA A 8 15.449 19.638 23.922 1.00 0.00 C ATOM 96 C ALA A 8 16.149 20.935 24.389 1.00 0.00 C ATOM 97 O ALA A 8 15.904 22.005 23.822 1.00 0.00 O ATOM 98 CB ALA A 8 14.218 19.330 24.775 1.00 0.00 C ATOM 0 H ALA A 8 16.014 17.732 24.587 1.00 0.00 H new ATOM 0 HA ALA A 8 15.165 19.838 22.889 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.554 20.194 24.781 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.692 18.471 24.358 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.529 19.104 25.795 1.00 0.00 H new ATOM 104 N ARG A 9 17.039 20.875 25.393 1.00 0.00 N ATOM 105 CA ARG A 9 17.846 21.994 25.874 1.00 0.00 C ATOM 106 C ARG A 9 18.923 22.405 24.871 1.00 0.00 C ATOM 107 O ARG A 9 19.157 23.592 24.649 1.00 0.00 O ATOM 108 CB ARG A 9 18.457 21.502 27.193 1.00 0.00 C ATOM 109 CG ARG A 9 19.030 22.648 28.009 1.00 0.00 C ATOM 110 CD ARG A 9 19.569 22.182 29.372 1.00 0.00 C ATOM 111 NE ARG A 9 20.728 21.285 29.232 1.00 0.00 N ATOM 112 CZ ARG A 9 21.189 20.417 30.113 1.00 0.00 C ATOM 113 NH1 ARG A 9 20.680 20.266 31.301 1.00 0.00 N ATOM 114 NH2 ARG A 9 22.189 19.647 29.806 1.00 0.00 N ATOM 0 H ARG A 9 17.218 20.012 25.906 1.00 0.00 H new ATOM 0 HA ARG A 9 17.242 22.891 26.012 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.695 20.985 27.777 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.243 20.777 26.982 1.00 0.00 H new ATOM 0 HG2 ARG A 9 19.833 23.125 27.447 1.00 0.00 H new ATOM 0 HG3 ARG A 9 18.258 23.402 28.164 1.00 0.00 H new ATOM 0 HD2 ARG A 9 19.853 23.051 29.965 1.00 0.00 H new ATOM 0 HD3 ARG A 9 18.778 21.669 29.918 1.00 0.00 H new ATOM 0 HE ARG A 9 21.235 21.341 28.349 1.00 0.00 H new ATOM 0 HH11 ARG A 9 19.884 20.835 31.591 1.00 0.00 H new ATOM 0 HH12 ARG A 9 21.077 19.579 31.942 1.00 0.00 H new ATOM 0 HH21 ARG A 9 22.619 19.713 28.883 1.00 0.00 H new ATOM 0 HH22 ARG A 9 22.544 18.977 30.488 1.00 0.00 H new ATOM 128 N CYS A 10 19.541 21.417 24.232 1.00 0.00 N ATOM 129 CA CYS A 10 20.583 21.574 23.222 1.00 0.00 C ATOM 130 C CYS A 10 20.004 22.096 21.910 1.00 0.00 C ATOM 131 O CYS A 10 20.600 22.951 21.271 1.00 0.00 O ATOM 132 CB CYS A 10 21.254 20.221 22.979 1.00 0.00 C ATOM 133 SG CYS A 10 22.668 20.274 21.849 1.00 0.00 S ATOM 0 H CYS A 10 19.319 20.438 24.413 1.00 0.00 H new ATOM 0 HA CYS A 10 21.312 22.298 23.586 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.585 19.817 23.936 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.513 19.529 22.580 1.00 0.00 H new ATOM 138 N GLU A 11 18.815 21.630 21.536 1.00 0.00 N ATOM 139 CA GLU A 11 18.075 22.086 20.363 1.00 0.00 C ATOM 140 C GLU A 11 17.852 23.594 20.422 1.00 0.00 C ATOM 141 O GLU A 11 18.248 24.300 19.502 1.00 0.00 O ATOM 142 CB GLU A 11 16.731 21.355 20.275 1.00 0.00 C ATOM 143 CG GLU A 11 16.878 20.027 19.528 1.00 0.00 C ATOM 144 CD GLU A 11 16.542 20.211 18.049 1.00 0.00 C ATOM 145 OE1 GLU A 11 17.383 20.752 17.288 1.00 0.00 O ATOM 146 OE2 GLU A 11 15.402 19.879 17.648 1.00 0.00 O ATOM 0 H GLU A 11 18.325 20.903 22.057 1.00 0.00 H new ATOM 0 HA GLU A 11 18.661 21.860 19.472 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.346 21.172 21.278 1.00 0.00 H new ATOM 0 HB3 GLU A 11 16.003 21.985 19.764 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.897 19.654 19.633 1.00 0.00 H new ATOM 0 HG3 GLU A 11 16.218 19.279 19.968 1.00 0.00 H new ATOM 153 N LEU A 12 17.307 24.093 21.535 1.00 0.00 N ATOM 154 CA LEU A 12 17.094 25.524 21.762 1.00 0.00 C ATOM 155 C LEU A 12 18.407 26.302 21.960 1.00 0.00 C ATOM 156 O LEU A 12 18.549 27.405 21.428 1.00 0.00 O ATOM 157 CB LEU A 12 16.156 25.695 22.966 1.00 0.00 C ATOM 158 CG LEU A 12 14.699 25.244 22.726 1.00 0.00 C ATOM 159 CD1 LEU A 12 13.866 25.589 23.959 1.00 0.00 C ATOM 160 CD2 LEU A 12 14.034 25.907 21.515 1.00 0.00 C ATOM 0 H LEU A 12 16.998 23.508 22.312 1.00 0.00 H new ATOM 0 HA LEU A 12 16.637 25.949 20.869 1.00 0.00 H new ATOM 0 HB2 LEU A 12 16.561 25.131 23.806 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.152 26.745 23.258 1.00 0.00 H new ATOM 0 HG LEU A 12 14.739 24.172 22.532 1.00 0.00 H new ATOM 0 HD11 LEU A 12 12.834 25.275 23.801 1.00 0.00 H new ATOM 0 HD12 LEU A 12 14.273 25.073 24.829 1.00 0.00 H new ATOM 0 HD13 LEU A 12 13.895 26.665 24.129 1.00 0.00 H new ATOM 0 HD21 LEU A 12 13.013 25.539 21.413 1.00 0.00 H new ATOM 0 HD22 LEU A 12 14.017 26.988 21.655 1.00 0.00 H new ATOM 0 HD23 LEU A 12 14.598 25.667 20.614 1.00 0.00 H new ATOM 172 N SER A 13 19.396 25.716 22.642 1.00 0.00 N ATOM 173 CA SER A 13 20.752 26.288 22.741 1.00 0.00 C ATOM 174 C SER A 13 21.386 26.487 21.358 1.00 0.00 C ATOM 175 O SER A 13 21.998 27.527 21.109 1.00 0.00 O ATOM 176 CB SER A 13 21.682 25.405 23.584 1.00 0.00 C ATOM 177 OG SER A 13 21.222 25.286 24.915 1.00 0.00 O ATOM 0 H SER A 13 19.285 24.834 23.142 1.00 0.00 H new ATOM 0 HA SER A 13 20.636 27.256 23.228 1.00 0.00 H new ATOM 0 HB2 SER A 13 21.752 24.415 23.133 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.687 25.828 23.582 1.00 0.00 H new ATOM 0 HG SER A 13 20.622 24.515 24.986 1.00 0.00 H new ATOM 183 N CYS A 14 21.213 25.533 20.441 1.00 0.00 N ATOM 184 CA CYS A 14 21.654 25.678 19.045 1.00 0.00 C ATOM 185 C CYS A 14 20.726 26.599 18.222 1.00 0.00 C ATOM 186 O CYS A 14 21.205 27.372 17.387 1.00 0.00 O ATOM 187 CB CYS A 14 21.835 24.285 18.427 1.00 0.00 C ATOM 188 SG CYS A 14 23.151 23.319 19.214 1.00 0.00 S ATOM 0 H CYS A 14 20.765 24.639 20.641 1.00 0.00 H new ATOM 0 HA CYS A 14 22.619 26.184 19.028 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.896 23.737 18.503 1.00 0.00 H new ATOM 0 HB3 CYS A 14 22.057 24.392 17.365 1.00 0.00 H new ATOM 193 N ARG A 15 19.420 26.637 18.517 1.00 0.00 N ATOM 194 CA ARG A 15 18.451 27.576 17.917 1.00 0.00 C ATOM 195 C ARG A 15 18.826 29.036 18.171 1.00 0.00 C ATOM 196 O ARG A 15 18.701 29.865 17.272 1.00 0.00 O ATOM 197 CB ARG A 15 17.038 27.290 18.465 1.00 0.00 C ATOM 198 CG ARG A 15 15.956 27.468 17.402 1.00 0.00 C ATOM 199 CD ARG A 15 15.922 26.257 16.461 1.00 0.00 C ATOM 200 NE ARG A 15 15.245 25.095 17.065 1.00 0.00 N ATOM 201 CZ ARG A 15 15.675 23.848 17.095 1.00 0.00 C ATOM 202 NH1 ARG A 15 16.903 23.505 16.842 1.00 0.00 N ATOM 203 NH2 ARG A 15 14.862 22.882 17.394 1.00 0.00 N ATOM 0 H ARG A 15 18.994 26.004 19.194 1.00 0.00 H new ATOM 0 HA ARG A 15 18.468 27.420 16.838 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.000 26.272 18.852 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.834 27.957 19.303 1.00 0.00 H new ATOM 0 HG2 ARG A 15 14.985 27.591 17.881 1.00 0.00 H new ATOM 0 HG3 ARG A 15 16.147 28.376 16.829 1.00 0.00 H new ATOM 0 HD2 ARG A 15 15.412 26.532 15.538 1.00 0.00 H new ATOM 0 HD3 ARG A 15 16.941 25.981 16.192 1.00 0.00 H new ATOM 0 HE ARG A 15 14.344 25.275 17.509 1.00 0.00 H new ATOM 0 HH11 ARG A 15 17.593 24.218 16.605 1.00 0.00 H new ATOM 0 HH12 ARG A 15 17.177 22.523 16.881 1.00 0.00 H new ATOM 0 HH21 ARG A 15 13.885 23.085 17.607 1.00 0.00 H new ATOM 0 HH22 ARG A 15 15.199 21.920 17.416 1.00 0.00 H new ATOM 217 N SER A 16 19.388 29.321 19.347 1.00 0.00 N ATOM 218 CA SER A 16 19.942 30.625 19.740 1.00 0.00 C ATOM 219 C SER A 16 21.102 31.110 18.844 1.00 0.00 C ATOM 220 O SER A 16 21.441 32.293 18.870 1.00 0.00 O ATOM 221 CB SER A 16 20.406 30.529 21.199 1.00 0.00 C ATOM 222 OG SER A 16 20.572 31.807 21.783 1.00 0.00 O ATOM 0 H SER A 16 19.475 28.622 20.085 1.00 0.00 H new ATOM 0 HA SER A 16 19.152 31.366 19.619 1.00 0.00 H new ATOM 0 HB2 SER A 16 19.678 29.958 21.775 1.00 0.00 H new ATOM 0 HB3 SER A 16 21.348 29.983 21.246 1.00 0.00 H new ATOM 0 HG SER A 16 20.866 31.706 22.712 1.00 0.00 H new ATOM 228 N LEU A 17 21.707 30.223 18.038 1.00 0.00 N ATOM 229 CA LEU A 17 22.738 30.549 17.031 1.00 0.00 C ATOM 230 C LEU A 17 22.222 30.386 15.581 1.00 0.00 C ATOM 231 O LEU A 17 22.918 30.748 14.631 1.00 0.00 O ATOM 232 CB LEU A 17 24.018 29.710 17.249 1.00 0.00 C ATOM 233 CG LEU A 17 24.354 29.252 18.677 1.00 0.00 C ATOM 234 CD1 LEU A 17 25.593 28.353 18.656 1.00 0.00 C ATOM 235 CD2 LEU A 17 24.638 30.415 19.633 1.00 0.00 C ATOM 0 H LEU A 17 21.488 29.227 18.068 1.00 0.00 H new ATOM 0 HA LEU A 17 22.984 31.602 17.170 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.943 28.821 16.623 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.863 30.290 16.878 1.00 0.00 H new ATOM 0 HG LEU A 17 23.474 28.719 19.038 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.826 28.031 19.671 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.398 27.479 18.034 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.438 28.907 18.248 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.868 30.024 20.624 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.487 30.990 19.264 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.761 31.060 19.692 1.00 0.00 H new ATOM 247 N GLY A 18 21.005 29.852 15.407 1.00 0.00 N ATOM 248 CA GLY A 18 20.300 29.729 14.124 1.00 0.00 C ATOM 249 C GLY A 18 20.342 28.351 13.445 1.00 0.00 C ATOM 250 O GLY A 18 20.197 28.290 12.219 1.00 0.00 O ATOM 0 H GLY A 18 20.464 29.479 16.187 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.256 29.999 14.282 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.718 30.462 13.434 1.00 0.00 H new ATOM 254 N LEU A 19 20.564 27.262 14.194 1.00 0.00 N ATOM 255 CA LEU A 19 20.684 25.890 13.675 1.00 0.00 C ATOM 256 C LEU A 19 20.097 24.811 14.621 1.00 0.00 C ATOM 257 O LEU A 19 19.431 25.122 15.614 1.00 0.00 O ATOM 258 CB LEU A 19 22.139 25.634 13.225 1.00 0.00 C ATOM 259 CG LEU A 19 23.234 25.534 14.298 1.00 0.00 C ATOM 260 CD1 LEU A 19 24.507 24.969 13.660 1.00 0.00 C ATOM 261 CD2 LEU A 19 23.625 26.871 14.921 1.00 0.00 C ATOM 0 H LEU A 19 20.668 27.312 15.207 1.00 0.00 H new ATOM 0 HA LEU A 19 20.051 25.797 12.793 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.150 24.706 12.653 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.419 26.434 12.540 1.00 0.00 H new ATOM 0 HG LEU A 19 22.819 24.900 15.081 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.290 24.895 14.415 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.301 23.980 13.252 1.00 0.00 H new ATOM 0 HD13 LEU A 19 24.837 25.630 12.859 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.403 26.711 15.668 1.00 0.00 H new ATOM 0 HD22 LEU A 19 23.999 27.539 14.145 1.00 0.00 H new ATOM 0 HD23 LEU A 19 22.753 27.320 15.396 1.00 0.00 H new ATOM 273 N LEU A 20 20.294 23.532 14.286 1.00 0.00 N ATOM 274 CA LEU A 20 19.757 22.370 15.007 1.00 0.00 C ATOM 275 C LEU A 20 20.751 21.847 16.056 1.00 0.00 C ATOM 276 O LEU A 20 21.948 22.113 15.972 1.00 0.00 O ATOM 277 CB LEU A 20 19.365 21.276 13.998 1.00 0.00 C ATOM 278 CG LEU A 20 18.166 21.596 13.092 1.00 0.00 C ATOM 279 CD1 LEU A 20 17.980 20.465 12.080 1.00 0.00 C ATOM 280 CD2 LEU A 20 16.861 21.755 13.870 1.00 0.00 C ATOM 0 H LEU A 20 20.853 23.266 13.475 1.00 0.00 H new ATOM 0 HA LEU A 20 18.865 22.676 15.553 1.00 0.00 H new ATOM 0 HB2 LEU A 20 20.228 21.066 13.366 1.00 0.00 H new ATOM 0 HB3 LEU A 20 19.145 20.362 14.550 1.00 0.00 H new ATOM 0 HG LEU A 20 18.386 22.544 12.601 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.130 20.689 11.436 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.880 20.368 11.473 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.797 19.530 12.609 1.00 0.00 H new ATOM 0 HD21 LEU A 20 16.050 21.980 13.178 1.00 0.00 H new ATOM 0 HD22 LEU A 20 16.639 20.829 14.401 1.00 0.00 H new ATOM 0 HD23 LEU A 20 16.962 22.569 14.587 1.00 0.00 H new ATOM 292 N GLY A 21 20.259 21.099 17.048 1.00 0.00 N ATOM 293 CA GLY A 21 21.069 20.542 18.145 1.00 0.00 C ATOM 294 C GLY A 21 21.126 19.010 18.185 1.00 0.00 C ATOM 295 O GLY A 21 20.161 18.336 17.821 1.00 0.00 O ATOM 0 H GLY A 21 19.270 20.857 17.116 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.085 20.928 18.060 1.00 0.00 H new ATOM 0 HA3 GLY A 21 20.669 20.902 19.093 1.00 0.00 H new ATOM 299 N LYS A 22 22.253 18.467 18.659 1.00 0.00 N ATOM 300 CA LYS A 22 22.525 17.046 18.941 1.00 0.00 C ATOM 301 C LYS A 22 23.239 16.860 20.278 1.00 0.00 C ATOM 302 O LYS A 22 24.053 17.686 20.686 1.00 0.00 O ATOM 303 CB LYS A 22 23.418 16.438 17.844 1.00 0.00 C ATOM 304 CG LYS A 22 22.734 16.288 16.485 1.00 0.00 C ATOM 305 CD LYS A 22 21.522 15.358 16.530 1.00 0.00 C ATOM 306 CE LYS A 22 21.059 15.026 15.112 1.00 0.00 C ATOM 307 NZ LYS A 22 19.873 14.144 15.125 1.00 0.00 N ATOM 0 H LYS A 22 23.062 19.050 18.873 1.00 0.00 H new ATOM 0 HA LYS A 22 21.558 16.545 18.973 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.303 17.063 17.725 1.00 0.00 H new ATOM 0 HB3 LYS A 22 23.762 15.458 18.174 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.419 17.270 16.132 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.454 15.904 15.762 1.00 0.00 H new ATOM 0 HD2 LYS A 22 21.778 14.441 17.061 1.00 0.00 H new ATOM 0 HD3 LYS A 22 20.711 15.832 17.084 1.00 0.00 H new ATOM 0 HE2 LYS A 22 20.823 15.947 14.579 1.00 0.00 H new ATOM 0 HE3 LYS A 22 21.869 14.541 14.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 19.583 13.937 14.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 20.107 13.255 15.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 19.093 14.618 15.624 1.00 0.00 H new ATOM 321 N CYS A 23 23.002 15.722 20.918 1.00 0.00 N ATOM 322 CA CYS A 23 23.763 15.277 22.067 1.00 0.00 C ATOM 323 C CYS A 23 24.846 14.291 21.608 1.00 0.00 C ATOM 324 O CYS A 23 24.557 13.139 21.281 1.00 0.00 O ATOM 325 CB CYS A 23 22.780 14.668 23.066 1.00 0.00 C ATOM 326 SG CYS A 23 21.791 15.860 24.020 1.00 0.00 S ATOM 0 H CYS A 23 22.262 15.075 20.645 1.00 0.00 H new ATOM 0 HA CYS A 23 24.282 16.100 22.559 1.00 0.00 H new ATOM 0 HB2 CYS A 23 22.100 14.010 22.525 1.00 0.00 H new ATOM 0 HB3 CYS A 23 23.339 14.045 23.764 1.00 0.00 H new ATOM 331 N ILE A 24 26.100 14.732 21.616 1.00 0.00 N ATOM 332 CA ILE A 24 27.281 13.858 21.528 1.00 0.00 C ATOM 333 C ILE A 24 27.557 13.308 22.943 1.00 0.00 C ATOM 334 O ILE A 24 26.765 13.542 23.861 1.00 0.00 O ATOM 335 CB ILE A 24 28.438 14.637 20.841 1.00 0.00 C ATOM 336 CG1 ILE A 24 28.014 15.174 19.449 1.00 0.00 C ATOM 337 CG2 ILE A 24 29.736 13.824 20.670 1.00 0.00 C ATOM 338 CD1 ILE A 24 27.652 14.113 18.401 1.00 0.00 C ATOM 0 H ILE A 24 26.336 15.722 21.685 1.00 0.00 H new ATOM 0 HA ILE A 24 27.138 12.983 20.894 1.00 0.00 H new ATOM 0 HB ILE A 24 28.649 15.460 21.524 1.00 0.00 H new ATOM 0 HG12 ILE A 24 27.156 15.833 19.582 1.00 0.00 H new ATOM 0 HG13 ILE A 24 28.826 15.784 19.054 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.491 14.442 20.183 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.100 13.510 21.648 1.00 0.00 H new ATOM 0 HG23 ILE A 24 29.536 12.945 20.058 1.00 0.00 H new ATOM 0 HD11 ILE A 24 27.372 14.603 17.469 1.00 0.00 H new ATOM 0 HD12 ILE A 24 28.512 13.466 18.227 1.00 0.00 H new ATOM 0 HD13 ILE A 24 26.815 13.515 18.762 1.00 0.00 H new ATOM 350 N GLY A 25 28.619 12.525 23.147 1.00 0.00 N ATOM 351 CA GLY A 25 28.948 11.917 24.438 1.00 0.00 C ATOM 352 C GLY A 25 29.025 12.940 25.579 1.00 0.00 C ATOM 353 O GLY A 25 30.002 13.681 25.716 1.00 0.00 O ATOM 0 H GLY A 25 29.284 12.292 22.409 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.197 11.165 24.681 1.00 0.00 H new ATOM 0 HA3 GLY A 25 29.903 11.399 24.357 1.00 0.00 H new ATOM 357 N GLU A 26 27.950 12.969 26.369 1.00 0.00 N ATOM 358 CA GLU A 26 27.716 13.817 27.549 1.00 0.00 C ATOM 359 C GLU A 26 27.710 15.343 27.302 1.00 0.00 C ATOM 360 O GLU A 26 27.609 16.113 28.256 1.00 0.00 O ATOM 361 CB GLU A 26 28.647 13.373 28.693 1.00 0.00 C ATOM 362 CG GLU A 26 28.442 11.889 29.049 1.00 0.00 C ATOM 363 CD GLU A 26 29.554 11.375 29.957 1.00 0.00 C ATOM 364 OE1 GLU A 26 30.655 11.050 29.445 1.00 0.00 O ATOM 365 OE2 GLU A 26 29.319 11.268 31.188 1.00 0.00 O ATOM 0 H GLU A 26 27.156 12.354 26.190 1.00 0.00 H new ATOM 0 HA GLU A 26 26.681 13.650 27.847 1.00 0.00 H new ATOM 0 HB2 GLU A 26 29.685 13.538 28.403 1.00 0.00 H new ATOM 0 HB3 GLU A 26 28.461 13.988 29.574 1.00 0.00 H new ATOM 0 HG2 GLU A 26 27.479 11.762 29.543 1.00 0.00 H new ATOM 0 HG3 GLU A 26 28.413 11.295 28.136 1.00 0.00 H new ATOM 372 N GLU A 27 27.757 15.797 26.042 1.00 0.00 N ATOM 373 CA GLU A 27 27.855 17.211 25.636 1.00 0.00 C ATOM 374 C GLU A 27 26.930 17.571 24.458 1.00 0.00 C ATOM 375 O GLU A 27 26.703 16.777 23.545 1.00 0.00 O ATOM 376 CB GLU A 27 29.310 17.541 25.248 1.00 0.00 C ATOM 377 CG GLU A 27 30.197 17.933 26.436 1.00 0.00 C ATOM 378 CD GLU A 27 29.926 19.372 26.896 1.00 0.00 C ATOM 379 OE1 GLU A 27 30.374 20.326 26.213 1.00 0.00 O ATOM 380 OE2 GLU A 27 29.202 19.565 27.906 1.00 0.00 O ATOM 0 H GLU A 27 27.727 15.165 25.242 1.00 0.00 H new ATOM 0 HA GLU A 27 27.535 17.803 26.494 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.748 16.676 24.750 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.307 18.357 24.525 1.00 0.00 H new ATOM 0 HG2 GLU A 27 30.020 17.247 27.264 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.246 17.832 26.156 1.00 0.00 H new ATOM 387 N CYS A 28 26.447 18.815 24.445 1.00 0.00 N ATOM 388 CA CYS A 28 25.710 19.418 23.336 1.00 0.00 C ATOM 389 C CYS A 28 26.650 19.836 22.187 1.00 0.00 C ATOM 390 O CYS A 28 27.752 20.345 22.422 1.00 0.00 O ATOM 391 CB CYS A 28 24.914 20.612 23.892 1.00 0.00 C ATOM 392 SG CYS A 28 23.975 21.590 22.688 1.00 0.00 S ATOM 0 H CYS A 28 26.563 19.451 25.234 1.00 0.00 H new ATOM 0 HA CYS A 28 25.024 18.689 22.905 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.219 20.238 24.644 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.610 21.277 24.404 1.00 0.00 H new ATOM 397 N LYS A 29 26.193 19.647 20.946 1.00 0.00 N ATOM 398 CA LYS A 29 26.835 20.032 19.673 1.00 0.00 C ATOM 399 C LYS A 29 25.746 20.445 18.678 1.00 0.00 C ATOM 400 O LYS A 29 24.639 19.915 18.738 1.00 0.00 O ATOM 401 CB LYS A 29 27.643 18.819 19.165 1.00 0.00 C ATOM 402 CG LYS A 29 28.337 18.932 17.791 1.00 0.00 C ATOM 403 CD LYS A 29 29.255 20.144 17.570 1.00 0.00 C ATOM 404 CE LYS A 29 30.215 20.394 18.733 1.00 0.00 C ATOM 405 NZ LYS A 29 30.927 21.680 18.573 1.00 0.00 N ATOM 0 H LYS A 29 25.297 19.186 20.786 1.00 0.00 H new ATOM 0 HA LYS A 29 27.512 20.877 19.800 1.00 0.00 H new ATOM 0 HB2 LYS A 29 28.408 18.593 19.908 1.00 0.00 H new ATOM 0 HB3 LYS A 29 26.971 17.962 19.130 1.00 0.00 H new ATOM 0 HG2 LYS A 29 28.926 18.028 17.634 1.00 0.00 H new ATOM 0 HG3 LYS A 29 27.565 18.947 17.022 1.00 0.00 H new ATOM 0 HD2 LYS A 29 29.832 19.993 16.658 1.00 0.00 H new ATOM 0 HD3 LYS A 29 28.642 21.032 17.416 1.00 0.00 H new ATOM 0 HE2 LYS A 29 29.660 20.397 19.671 1.00 0.00 H new ATOM 0 HE3 LYS A 29 30.938 19.580 18.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 31.571 21.823 19.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 31.474 21.666 17.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 30.237 22.457 18.541 1.00 0.00 H new ATOM 419 N CYS A 30 26.029 21.370 17.766 1.00 0.00 N ATOM 420 CA CYS A 30 25.054 21.827 16.777 1.00 0.00 C ATOM 421 C CYS A 30 25.311 21.255 15.371 1.00 0.00 C ATOM 422 O CYS A 30 26.425 20.843 15.038 1.00 0.00 O ATOM 423 CB CYS A 30 24.946 23.357 16.804 1.00 0.00 C ATOM 424 SG CYS A 30 24.842 24.134 18.439 1.00 0.00 S ATOM 0 H CYS A 30 26.939 21.824 17.690 1.00 0.00 H new ATOM 0 HA CYS A 30 24.079 21.427 17.057 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.812 23.769 16.285 1.00 0.00 H new ATOM 0 HB3 CYS A 30 24.064 23.647 16.232 1.00 0.00 H new ATOM 429 N VAL A 31 24.251 21.210 14.562 1.00 0.00 N ATOM 430 CA VAL A 31 24.211 20.648 13.202 1.00 0.00 C ATOM 431 C VAL A 31 23.359 21.516 12.258 1.00 0.00 C ATOM 432 O VAL A 31 22.435 22.192 12.717 1.00 0.00 O ATOM 433 CB VAL A 31 23.684 19.195 13.192 1.00 0.00 C ATOM 434 CG1 VAL A 31 24.755 18.207 13.650 1.00 0.00 C ATOM 435 CG2 VAL A 31 22.440 18.988 14.058 1.00 0.00 C ATOM 0 H VAL A 31 23.346 21.584 14.849 1.00 0.00 H new ATOM 0 HA VAL A 31 25.240 20.641 12.841 1.00 0.00 H new ATOM 0 HB VAL A 31 23.411 19.007 12.154 1.00 0.00 H new ATOM 0 HG11 VAL A 31 24.349 17.196 13.630 1.00 0.00 H new ATOM 0 HG12 VAL A 31 25.614 18.266 12.982 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.067 18.453 14.665 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.127 17.945 14.002 1.00 0.00 H new ATOM 0 HG22 VAL A 31 22.670 19.243 15.092 1.00 0.00 H new ATOM 0 HG23 VAL A 31 21.635 19.628 13.697 1.00 0.00 H new ATOM 445 N PRO A 32 23.652 21.524 10.945 1.00 0.00 N ATOM 446 CA PRO A 32 22.924 22.308 9.946 1.00 0.00 C ATOM 447 C PRO A 32 21.496 21.797 9.694 1.00 0.00 C ATOM 448 O PRO A 32 21.175 20.628 9.930 1.00 0.00 O ATOM 449 CB PRO A 32 23.785 22.228 8.677 1.00 0.00 C ATOM 450 CG PRO A 32 24.489 20.879 8.816 1.00 0.00 C ATOM 451 CD PRO A 32 24.735 20.788 10.312 1.00 0.00 C ATOM 0 HA PRO A 32 22.780 23.333 10.289 1.00 0.00 H new ATOM 0 HB2 PRO A 32 23.176 22.273 7.774 1.00 0.00 H new ATOM 0 HB3 PRO A 32 24.498 23.050 8.622 1.00 0.00 H new ATOM 0 HG2 PRO A 32 23.868 20.058 8.456 1.00 0.00 H new ATOM 0 HG3 PRO A 32 25.419 20.847 8.249 1.00 0.00 H new ATOM 0 HD2 PRO A 32 24.746 19.749 10.643 1.00 0.00 H new ATOM 0 HD3 PRO A 32 25.702 21.216 10.574 1.00 0.00 H new ATOM 459 N TYR A 33 20.657 22.672 9.133 1.00 0.00 N ATOM 460 CA TYR A 33 19.292 22.382 8.651 1.00 0.00 C ATOM 461 C TYR A 33 19.255 21.550 7.363 1.00 0.00 C ATOM 462 O TYR A 33 18.314 20.730 7.230 1.00 0.00 O ATOM 463 CB TYR A 33 18.507 23.695 8.475 1.00 0.00 C ATOM 464 CG TYR A 33 17.869 24.221 9.746 1.00 0.00 C ATOM 465 CD1 TYR A 33 16.713 23.592 10.240 1.00 0.00 C ATOM 466 CD2 TYR A 33 18.398 25.340 10.418 1.00 0.00 C ATOM 467 CE1 TYR A 33 16.091 24.060 11.413 1.00 0.00 C ATOM 468 CE2 TYR A 33 17.770 25.819 11.582 1.00 0.00 C ATOM 469 CZ TYR A 33 16.632 25.167 12.098 1.00 0.00 C ATOM 470 OH TYR A 33 16.065 25.615 13.247 1.00 0.00 O ATOM 471 OXT TYR A 33 20.133 21.740 6.486 1.00 0.00 O ATOM 0 H TYR A 33 20.917 23.648 8.993 1.00 0.00 H new ATOM 0 HA TYR A 33 18.817 21.766 9.414 1.00 0.00 H new ATOM 0 HB2 TYR A 33 19.180 24.456 8.080 1.00 0.00 H new ATOM 0 HB3 TYR A 33 17.727 23.540 7.729 1.00 0.00 H new ATOM 0 HD1 TYR A 33 16.299 22.743 9.716 1.00 0.00 H new ATOM 0 HD2 TYR A 33 19.284 25.829 10.040 1.00 0.00 H new ATOM 0 HE1 TYR A 33 15.203 23.573 11.787 1.00 0.00 H new ATOM 0 HE2 TYR A 33 18.162 26.692 12.083 1.00 0.00 H new ATOM 0 HH TYR A 33 16.570 26.385 13.583 1.00 0.00 H new TER 481 TYR A 33