USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=6 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 Set 1.1: A 2 SER OG : rot 180:sc= 0.0884 USER MOD Set 1.2: A 29 LYS NZ :NH3+ -176:sc= 0.596 (180deg=0.402) USER MOD Single : A 1 GLY N :NH3+ 177:sc= 0.504 (180deg=0.497) USER MOD Single : A 6 ASN : amide:sc= -0.28 K(o=-0.28,f=-6.4!) USER MOD Single : A 13 SER OG : rot 70:sc= 1.28 USER MOD Single : A 16 SER OG : rot -44:sc= 1.24 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 6:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 31.130 17.678 29.473 1.00 0.00 N ATOM 2 CA GLY A 1 31.989 18.500 28.603 1.00 0.00 C ATOM 3 C GLY A 1 31.838 19.976 28.925 1.00 0.00 C ATOM 4 O GLY A 1 31.554 20.339 30.069 1.00 0.00 O ATOM 0 H1 GLY A 1 31.214 16.678 29.199 1.00 0.00 H new ATOM 0 H2 GLY A 1 31.428 17.792 30.463 1.00 0.00 H new ATOM 0 H3 GLY A 1 30.141 17.983 29.372 1.00 0.00 H new ATOM 0 HA2 GLY A 1 33.030 18.202 28.728 1.00 0.00 H new ATOM 0 HA3 GLY A 1 31.730 18.324 27.559 1.00 0.00 H new ATOM 10 N SER A 2 31.996 20.847 27.924 1.00 0.00 N ATOM 11 CA SER A 2 31.681 22.280 28.043 1.00 0.00 C ATOM 12 C SER A 2 30.178 22.517 28.196 1.00 0.00 C ATOM 13 O SER A 2 29.768 23.446 28.898 1.00 0.00 O ATOM 14 CB SER A 2 32.203 23.057 26.834 1.00 0.00 C ATOM 15 OG SER A 2 31.722 22.505 25.622 1.00 0.00 O ATOM 0 H SER A 2 32.347 20.581 27.004 1.00 0.00 H new ATOM 0 HA SER A 2 32.179 22.642 28.942 1.00 0.00 H new ATOM 0 HB2 SER A 2 31.895 24.100 26.909 1.00 0.00 H new ATOM 0 HB3 SER A 2 33.293 23.045 26.834 1.00 0.00 H new ATOM 0 HG SER A 2 32.070 23.022 24.866 1.00 0.00 H new ATOM 21 N ALA A 3 29.378 21.626 27.606 1.00 0.00 N ATOM 22 CA ALA A 3 27.974 21.389 27.900 1.00 0.00 C ATOM 23 C ALA A 3 27.775 19.907 28.293 1.00 0.00 C ATOM 24 O ALA A 3 28.734 19.175 28.570 1.00 0.00 O ATOM 25 CB ALA A 3 27.158 21.833 26.673 1.00 0.00 C ATOM 0 H ALA A 3 29.721 21.015 26.864 1.00 0.00 H new ATOM 0 HA ALA A 3 27.623 21.969 28.753 1.00 0.00 H new ATOM 0 HB1 ALA A 3 26.097 21.668 26.862 1.00 0.00 H new ATOM 0 HB2 ALA A 3 27.332 22.892 26.484 1.00 0.00 H new ATOM 0 HB3 ALA A 3 27.466 21.254 25.802 1.00 0.00 H new ATOM 31 N PHE A 4 26.516 19.473 28.330 1.00 0.00 N ATOM 32 CA PHE A 4 26.064 18.125 28.618 1.00 0.00 C ATOM 33 C PHE A 4 24.911 17.772 27.670 1.00 0.00 C ATOM 34 O PHE A 4 24.223 18.649 27.133 1.00 0.00 O ATOM 35 CB PHE A 4 25.642 18.008 30.094 1.00 0.00 C ATOM 36 CG PHE A 4 24.633 19.032 30.592 1.00 0.00 C ATOM 37 CD1 PHE A 4 23.265 18.904 30.278 1.00 0.00 C ATOM 38 CD2 PHE A 4 25.058 20.101 31.403 1.00 0.00 C ATOM 39 CE1 PHE A 4 22.336 19.847 30.750 1.00 0.00 C ATOM 40 CE2 PHE A 4 24.125 21.037 31.888 1.00 0.00 C ATOM 41 CZ PHE A 4 22.766 20.916 31.557 1.00 0.00 C ATOM 0 H PHE A 4 25.735 20.103 28.146 1.00 0.00 H new ATOM 0 HA PHE A 4 26.876 17.416 28.456 1.00 0.00 H new ATOM 0 HB2 PHE A 4 25.226 17.013 30.253 1.00 0.00 H new ATOM 0 HB3 PHE A 4 26.537 18.081 30.712 1.00 0.00 H new ATOM 0 HD1 PHE A 4 22.929 18.076 29.671 1.00 0.00 H new ATOM 0 HD2 PHE A 4 26.103 20.204 31.654 1.00 0.00 H new ATOM 0 HE1 PHE A 4 21.291 19.751 30.493 1.00 0.00 H new ATOM 0 HE2 PHE A 4 24.456 21.851 32.517 1.00 0.00 H new ATOM 0 HZ PHE A 4 22.053 21.641 31.921 1.00 0.00 H new ATOM 51 N CYS A 5 24.670 16.481 27.491 1.00 0.00 N ATOM 52 CA CYS A 5 23.507 15.996 26.752 1.00 0.00 C ATOM 53 C CYS A 5 22.199 16.231 27.530 1.00 0.00 C ATOM 54 O CYS A 5 21.867 15.549 28.504 1.00 0.00 O ATOM 55 CB CYS A 5 23.655 14.539 26.307 1.00 0.00 C ATOM 56 SG CYS A 5 22.277 13.951 25.270 1.00 0.00 S ATOM 0 H CYS A 5 25.271 15.740 27.852 1.00 0.00 H new ATOM 0 HA CYS A 5 23.452 16.588 25.839 1.00 0.00 H new ATOM 0 HB2 CYS A 5 24.588 14.430 25.754 1.00 0.00 H new ATOM 0 HB3 CYS A 5 23.731 13.904 27.190 1.00 0.00 H new ATOM 61 N ASN A 6 21.447 17.203 27.026 1.00 0.00 N ATOM 62 CA ASN A 6 19.991 17.243 27.006 1.00 0.00 C ATOM 63 C ASN A 6 19.604 17.747 25.609 1.00 0.00 C ATOM 64 O ASN A 6 19.897 18.896 25.264 1.00 0.00 O ATOM 65 CB ASN A 6 19.445 18.146 28.131 1.00 0.00 C ATOM 66 CG ASN A 6 17.924 18.245 28.139 1.00 0.00 C ATOM 67 OD1 ASN A 6 17.241 17.979 27.163 1.00 0.00 O ATOM 68 ND2 ASN A 6 17.325 18.595 29.248 1.00 0.00 N ATOM 0 H ASN A 6 21.861 18.030 26.597 1.00 0.00 H new ATOM 0 HA ASN A 6 19.555 16.261 27.191 1.00 0.00 H new ATOM 0 HB2 ASN A 6 19.782 17.760 29.093 1.00 0.00 H new ATOM 0 HB3 ASN A 6 19.867 19.145 28.023 1.00 0.00 H new ATOM 0 HD21 ASN A 6 16.307 18.641 29.285 1.00 0.00 H new ATOM 0 HD22 ASN A 6 17.876 18.822 30.076 1.00 0.00 H new ATOM 75 N LEU A 7 18.965 16.896 24.804 1.00 0.00 N ATOM 76 CA LEU A 7 18.607 17.228 23.423 1.00 0.00 C ATOM 77 C LEU A 7 17.729 18.482 23.348 1.00 0.00 C ATOM 78 O LEU A 7 17.951 19.296 22.461 1.00 0.00 O ATOM 79 CB LEU A 7 17.917 16.005 22.798 1.00 0.00 C ATOM 80 CG LEU A 7 17.548 16.151 21.309 1.00 0.00 C ATOM 81 CD1 LEU A 7 18.771 16.383 20.419 1.00 0.00 C ATOM 82 CD2 LEU A 7 16.845 14.876 20.841 1.00 0.00 C ATOM 0 H LEU A 7 18.681 15.959 25.090 1.00 0.00 H new ATOM 0 HA LEU A 7 19.509 17.465 22.858 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.572 15.141 22.911 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.009 15.792 23.362 1.00 0.00 H new ATOM 0 HG LEU A 7 16.899 17.022 21.221 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.453 16.479 19.381 1.00 0.00 H new ATOM 0 HD12 LEU A 7 19.278 17.297 20.729 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.454 15.539 20.513 1.00 0.00 H new ATOM 0 HD21 LEU A 7 16.581 14.972 19.788 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.512 14.024 20.972 1.00 0.00 H new ATOM 0 HD23 LEU A 7 15.940 14.722 21.430 1.00 0.00 H new ATOM 94 N ALA A 8 16.808 18.698 24.292 1.00 0.00 N ATOM 95 CA ALA A 8 15.926 19.862 24.280 1.00 0.00 C ATOM 96 C ALA A 8 16.670 21.174 24.596 1.00 0.00 C ATOM 97 O ALA A 8 16.550 22.133 23.829 1.00 0.00 O ATOM 98 CB ALA A 8 14.761 19.599 25.237 1.00 0.00 C ATOM 0 H ALA A 8 16.656 18.071 25.082 1.00 0.00 H new ATOM 0 HA ALA A 8 15.535 20.003 23.272 1.00 0.00 H new ATOM 0 HB1 ALA A 8 14.092 20.459 25.240 1.00 0.00 H new ATOM 0 HB2 ALA A 8 14.214 18.715 24.910 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.147 19.435 26.243 1.00 0.00 H new ATOM 104 N ARG A 9 17.498 21.200 25.659 1.00 0.00 N ATOM 105 CA ARG A 9 18.344 22.342 26.049 1.00 0.00 C ATOM 106 C ARG A 9 19.265 22.780 24.906 1.00 0.00 C ATOM 107 O ARG A 9 19.410 23.966 24.617 1.00 0.00 O ATOM 108 CB ARG A 9 19.168 21.861 27.258 1.00 0.00 C ATOM 109 CG ARG A 9 19.646 22.913 28.257 1.00 0.00 C ATOM 110 CD ARG A 9 20.494 24.090 27.751 1.00 0.00 C ATOM 111 NE ARG A 9 21.762 23.692 27.106 1.00 0.00 N ATOM 112 CZ ARG A 9 22.789 24.487 26.853 1.00 0.00 C ATOM 113 NH1 ARG A 9 22.823 25.738 27.221 1.00 0.00 N ATOM 114 NH2 ARG A 9 23.829 24.041 26.210 1.00 0.00 N ATOM 0 H ARG A 9 17.598 20.403 26.287 1.00 0.00 H new ATOM 0 HA ARG A 9 17.734 23.211 26.294 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.570 21.130 27.802 1.00 0.00 H new ATOM 0 HB3 ARG A 9 20.045 21.336 26.879 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.764 23.329 28.744 1.00 0.00 H new ATOM 0 HG3 ARG A 9 20.223 22.399 29.026 1.00 0.00 H new ATOM 0 HD2 ARG A 9 19.904 24.669 27.040 1.00 0.00 H new ATOM 0 HD3 ARG A 9 20.718 24.749 28.590 1.00 0.00 H new ATOM 0 HE ARG A 9 21.854 22.714 26.830 1.00 0.00 H new ATOM 0 HH11 ARG A 9 22.035 26.142 27.727 1.00 0.00 H new ATOM 0 HH12 ARG A 9 23.638 26.312 27.003 1.00 0.00 H new ATOM 0 HH21 ARG A 9 23.857 23.071 25.896 1.00 0.00 H new ATOM 0 HH22 ARG A 9 24.616 24.662 26.020 1.00 0.00 H new ATOM 128 N CYS A 10 19.855 21.792 24.242 1.00 0.00 N ATOM 129 CA CYS A 10 20.797 21.918 23.150 1.00 0.00 C ATOM 130 C CYS A 10 20.089 22.368 21.877 1.00 0.00 C ATOM 131 O CYS A 10 20.491 23.370 21.303 1.00 0.00 O ATOM 132 CB CYS A 10 21.424 20.540 22.982 1.00 0.00 C ATOM 133 SG CYS A 10 22.770 20.349 21.805 1.00 0.00 S ATOM 0 H CYS A 10 19.671 20.816 24.474 1.00 0.00 H new ATOM 0 HA CYS A 10 21.558 22.671 23.356 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.789 20.220 23.958 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.632 19.848 22.696 1.00 0.00 H new ATOM 138 N GLU A 11 18.999 21.703 21.473 1.00 0.00 N ATOM 139 CA GLU A 11 18.232 22.042 20.270 1.00 0.00 C ATOM 140 C GLU A 11 17.817 23.517 20.267 1.00 0.00 C ATOM 141 O GLU A 11 18.055 24.224 19.294 1.00 0.00 O ATOM 142 CB GLU A 11 16.960 21.183 20.188 1.00 0.00 C ATOM 143 CG GLU A 11 17.189 19.851 19.465 1.00 0.00 C ATOM 144 CD GLU A 11 16.788 19.976 17.997 1.00 0.00 C ATOM 145 OE1 GLU A 11 17.629 20.386 17.161 1.00 0.00 O ATOM 146 OE2 GLU A 11 15.598 19.759 17.666 1.00 0.00 O ATOM 0 H GLU A 11 18.621 20.903 21.981 1.00 0.00 H new ATOM 0 HA GLU A 11 18.877 21.849 19.413 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.594 20.986 21.196 1.00 0.00 H new ATOM 0 HB3 GLU A 11 16.181 21.743 19.670 1.00 0.00 H new ATOM 0 HG2 GLU A 11 18.237 19.563 19.541 1.00 0.00 H new ATOM 0 HG3 GLU A 11 16.607 19.064 19.943 1.00 0.00 H new ATOM 153 N LEU A 12 17.234 23.988 21.375 1.00 0.00 N ATOM 154 CA LEU A 12 16.682 25.339 21.512 1.00 0.00 C ATOM 155 C LEU A 12 17.761 26.424 21.657 1.00 0.00 C ATOM 156 O LEU A 12 17.595 27.532 21.137 1.00 0.00 O ATOM 157 CB LEU A 12 15.771 25.335 22.753 1.00 0.00 C ATOM 158 CG LEU A 12 14.477 24.515 22.595 1.00 0.00 C ATOM 159 CD1 LEU A 12 13.781 24.386 23.947 1.00 0.00 C ATOM 160 CD2 LEU A 12 13.499 25.154 21.607 1.00 0.00 C ATOM 0 H LEU A 12 17.131 23.427 22.220 1.00 0.00 H new ATOM 0 HA LEU A 12 16.133 25.585 20.603 1.00 0.00 H new ATOM 0 HB2 LEU A 12 16.334 24.942 23.600 1.00 0.00 H new ATOM 0 HB3 LEU A 12 15.506 26.364 22.997 1.00 0.00 H new ATOM 0 HG LEU A 12 14.765 23.538 22.208 1.00 0.00 H new ATOM 0 HD11 LEU A 12 12.866 23.805 23.831 1.00 0.00 H new ATOM 0 HD12 LEU A 12 14.444 23.882 24.651 1.00 0.00 H new ATOM 0 HD13 LEU A 12 13.536 25.378 24.326 1.00 0.00 H new ATOM 0 HD21 LEU A 12 12.603 24.537 21.531 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.226 26.149 21.958 1.00 0.00 H new ATOM 0 HD23 LEU A 12 13.970 25.231 20.627 1.00 0.00 H new ATOM 172 N SER A 13 18.874 26.096 22.320 1.00 0.00 N ATOM 173 CA SER A 13 20.063 26.961 22.367 1.00 0.00 C ATOM 174 C SER A 13 20.706 27.071 20.982 1.00 0.00 C ATOM 175 O SER A 13 20.920 28.185 20.496 1.00 0.00 O ATOM 176 CB SER A 13 21.090 26.469 23.391 1.00 0.00 C ATOM 177 OG SER A 13 20.493 26.376 24.671 1.00 0.00 O ATOM 0 H SER A 13 18.979 25.225 22.840 1.00 0.00 H new ATOM 0 HA SER A 13 19.730 27.949 22.683 1.00 0.00 H new ATOM 0 HB2 SER A 13 21.478 25.496 23.090 1.00 0.00 H new ATOM 0 HB3 SER A 13 21.938 27.153 23.425 1.00 0.00 H new ATOM 0 HG SER A 13 19.848 25.638 24.678 1.00 0.00 H new ATOM 183 N CYS A 14 20.874 25.943 20.279 1.00 0.00 N ATOM 184 CA CYS A 14 21.302 25.937 18.874 1.00 0.00 C ATOM 185 C CYS A 14 20.320 26.723 17.977 1.00 0.00 C ATOM 186 O CYS A 14 20.746 27.481 17.105 1.00 0.00 O ATOM 187 CB CYS A 14 21.494 24.488 18.394 1.00 0.00 C ATOM 188 SG CYS A 14 22.767 23.551 19.275 1.00 0.00 S ATOM 0 H CYS A 14 20.718 25.012 20.666 1.00 0.00 H new ATOM 0 HA CYS A 14 22.261 26.450 18.798 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.545 23.961 18.490 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.744 24.503 17.333 1.00 0.00 H new ATOM 193 N ARG A 15 19.007 26.660 18.246 1.00 0.00 N ATOM 194 CA ARG A 15 17.980 27.432 17.527 1.00 0.00 C ATOM 195 C ARG A 15 18.188 28.943 17.609 1.00 0.00 C ATOM 196 O ARG A 15 17.984 29.635 16.615 1.00 0.00 O ATOM 197 CB ARG A 15 16.576 27.040 18.036 1.00 0.00 C ATOM 198 CG ARG A 15 15.556 27.004 16.899 1.00 0.00 C ATOM 199 CD ARG A 15 15.781 25.775 16.001 1.00 0.00 C ATOM 200 NE ARG A 15 15.086 24.571 16.491 1.00 0.00 N ATOM 201 CZ ARG A 15 15.595 23.378 16.740 1.00 0.00 C ATOM 202 NH1 ARG A 15 16.869 23.114 16.763 1.00 0.00 N ATOM 203 NH2 ARG A 15 14.779 22.395 16.958 1.00 0.00 N ATOM 0 H ARG A 15 18.623 26.064 18.979 1.00 0.00 H new ATOM 0 HA ARG A 15 18.072 27.176 16.471 1.00 0.00 H new ATOM 0 HB2 ARG A 15 16.622 26.062 18.516 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.251 27.752 18.795 1.00 0.00 H new ATOM 0 HG2 ARG A 15 14.547 26.979 17.310 1.00 0.00 H new ATOM 0 HG3 ARG A 15 15.636 27.914 16.304 1.00 0.00 H new ATOM 0 HD2 ARG A 15 15.437 26.001 14.992 1.00 0.00 H new ATOM 0 HD3 ARG A 15 16.850 25.570 15.935 1.00 0.00 H new ATOM 0 HE ARG A 15 14.085 24.672 16.659 1.00 0.00 H new ATOM 0 HH11 ARG A 15 17.547 23.854 16.581 1.00 0.00 H new ATOM 0 HH12 ARG A 15 17.190 22.167 16.963 1.00 0.00 H new ATOM 0 HH21 ARG A 15 13.772 22.554 16.935 1.00 0.00 H new ATOM 0 HH22 ARG A 15 15.144 21.463 17.153 1.00 0.00 H new ATOM 217 N SER A 16 18.698 29.444 18.735 1.00 0.00 N ATOM 218 CA SER A 16 19.048 30.865 18.906 1.00 0.00 C ATOM 219 C SER A 16 20.211 31.350 18.022 1.00 0.00 C ATOM 220 O SER A 16 20.376 32.560 17.861 1.00 0.00 O ATOM 221 CB SER A 16 19.330 31.186 20.379 1.00 0.00 C ATOM 222 OG SER A 16 20.643 30.809 20.761 1.00 0.00 O ATOM 0 H SER A 16 18.883 28.876 19.562 1.00 0.00 H new ATOM 0 HA SER A 16 18.170 31.415 18.568 1.00 0.00 H new ATOM 0 HB2 SER A 16 19.195 32.254 20.550 1.00 0.00 H new ATOM 0 HB3 SER A 16 18.606 30.668 21.008 1.00 0.00 H new ATOM 0 HG SER A 16 20.844 29.919 20.405 1.00 0.00 H new ATOM 228 N LEU A 17 20.998 30.441 17.423 1.00 0.00 N ATOM 229 CA LEU A 17 22.010 30.758 16.396 1.00 0.00 C ATOM 230 C LEU A 17 21.521 30.407 14.973 1.00 0.00 C ATOM 231 O LEU A 17 22.171 30.746 13.984 1.00 0.00 O ATOM 232 CB LEU A 17 23.353 30.058 16.711 1.00 0.00 C ATOM 233 CG LEU A 17 23.731 29.887 18.190 1.00 0.00 C ATOM 234 CD1 LEU A 17 25.057 29.135 18.308 1.00 0.00 C ATOM 235 CD2 LEU A 17 23.871 31.218 18.936 1.00 0.00 C ATOM 0 H LEU A 17 20.949 29.446 17.642 1.00 0.00 H new ATOM 0 HA LEU A 17 22.171 31.836 16.422 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.333 29.070 16.252 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.149 30.621 16.223 1.00 0.00 H new ATOM 0 HG LEU A 17 22.915 29.328 18.647 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.317 29.019 19.360 1.00 0.00 H new ATOM 0 HD12 LEU A 17 24.960 28.152 17.847 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.841 29.698 17.801 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.139 31.026 19.975 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.649 31.819 18.465 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.924 31.757 18.899 1.00 0.00 H new ATOM 247 N GLY A 18 20.384 29.708 14.877 1.00 0.00 N ATOM 248 CA GLY A 18 19.651 29.384 13.644 1.00 0.00 C ATOM 249 C GLY A 18 19.457 27.890 13.338 1.00 0.00 C ATOM 250 O GLY A 18 18.684 27.560 12.432 1.00 0.00 O ATOM 0 H GLY A 18 19.923 29.331 15.705 1.00 0.00 H new ATOM 0 HA2 GLY A 18 18.668 29.852 13.697 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.176 29.840 12.804 1.00 0.00 H new ATOM 254 N LEU A 19 20.119 26.984 14.076 1.00 0.00 N ATOM 255 CA LEU A 19 20.388 25.597 13.657 1.00 0.00 C ATOM 256 C LEU A 19 19.918 24.496 14.636 1.00 0.00 C ATOM 257 O LEU A 19 19.201 24.756 15.608 1.00 0.00 O ATOM 258 CB LEU A 19 21.864 25.473 13.210 1.00 0.00 C ATOM 259 CG LEU A 19 22.956 25.503 14.300 1.00 0.00 C ATOM 260 CD1 LEU A 19 24.282 25.005 13.719 1.00 0.00 C ATOM 261 CD2 LEU A 19 23.249 26.888 14.871 1.00 0.00 C ATOM 0 H LEU A 19 20.491 27.199 15.001 1.00 0.00 H new ATOM 0 HA LEU A 19 19.749 25.393 12.798 1.00 0.00 H new ATOM 0 HB2 LEU A 19 21.968 24.539 12.658 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.070 26.282 12.509 1.00 0.00 H new ATOM 0 HG LEU A 19 22.563 24.872 15.098 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.050 25.028 14.492 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.161 23.983 13.359 1.00 0.00 H new ATOM 0 HD13 LEU A 19 24.581 25.648 12.892 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.028 26.812 15.629 1.00 0.00 H new ATOM 0 HD22 LEU A 19 23.585 27.548 14.071 1.00 0.00 H new ATOM 0 HD23 LEU A 19 22.344 27.295 15.321 1.00 0.00 H new ATOM 273 N LEU A 20 20.279 23.241 14.341 1.00 0.00 N ATOM 274 CA LEU A 20 19.856 22.044 15.076 1.00 0.00 C ATOM 275 C LEU A 20 20.875 21.645 16.154 1.00 0.00 C ATOM 276 O LEU A 20 22.033 22.050 16.100 1.00 0.00 O ATOM 277 CB LEU A 20 19.588 20.882 14.102 1.00 0.00 C ATOM 278 CG LEU A 20 18.428 21.097 13.117 1.00 0.00 C ATOM 279 CD1 LEU A 20 18.254 19.850 12.249 1.00 0.00 C ATOM 280 CD2 LEU A 20 17.091 21.386 13.802 1.00 0.00 C ATOM 0 H LEU A 20 20.895 23.024 13.557 1.00 0.00 H new ATOM 0 HA LEU A 20 18.926 22.281 15.592 1.00 0.00 H new ATOM 0 HB2 LEU A 20 20.497 20.694 13.530 1.00 0.00 H new ATOM 0 HB3 LEU A 20 19.385 19.983 14.684 1.00 0.00 H new ATOM 0 HG LEU A 20 18.694 21.971 12.523 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.431 20.004 11.551 1.00 0.00 H new ATOM 0 HD12 LEU A 20 19.172 19.664 11.692 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.035 18.992 12.885 1.00 0.00 H new ATOM 0 HD21 LEU A 20 16.318 21.527 13.046 1.00 0.00 H new ATOM 0 HD22 LEU A 20 16.822 20.547 14.444 1.00 0.00 H new ATOM 0 HD23 LEU A 20 17.179 22.290 14.404 1.00 0.00 H new ATOM 292 N GLY A 21 20.449 20.829 17.118 1.00 0.00 N ATOM 293 CA GLY A 21 21.298 20.224 18.160 1.00 0.00 C ATOM 294 C GLY A 21 21.320 18.691 18.104 1.00 0.00 C ATOM 295 O GLY A 21 20.269 18.077 17.911 1.00 0.00 O ATOM 0 H GLY A 21 19.469 20.558 17.203 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.316 20.600 18.055 1.00 0.00 H new ATOM 0 HA3 GLY A 21 20.941 20.541 19.140 1.00 0.00 H new ATOM 299 N LYS A 22 22.501 18.078 18.273 1.00 0.00 N ATOM 300 CA LYS A 22 22.749 16.618 18.366 1.00 0.00 C ATOM 301 C LYS A 22 23.692 16.303 19.532 1.00 0.00 C ATOM 302 O LYS A 22 24.734 16.948 19.693 1.00 0.00 O ATOM 303 CB LYS A 22 23.379 16.072 17.063 1.00 0.00 C ATOM 304 CG LYS A 22 22.446 15.271 16.146 1.00 0.00 C ATOM 305 CD LYS A 22 21.161 16.021 15.791 1.00 0.00 C ATOM 306 CE LYS A 22 20.520 15.448 14.527 1.00 0.00 C ATOM 307 NZ LYS A 22 19.606 16.427 13.891 1.00 0.00 N ATOM 0 H LYS A 22 23.365 18.614 18.354 1.00 0.00 H new ATOM 0 HA LYS A 22 21.784 16.138 18.529 1.00 0.00 H new ATOM 0 HB2 LYS A 22 23.778 16.913 16.496 1.00 0.00 H new ATOM 0 HB3 LYS A 22 24.225 15.438 17.330 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.977 15.019 15.228 1.00 0.00 H new ATOM 0 HG3 LYS A 22 22.188 14.331 16.633 1.00 0.00 H new ATOM 0 HD2 LYS A 22 20.457 15.956 16.621 1.00 0.00 H new ATOM 0 HD3 LYS A 22 21.382 17.078 15.643 1.00 0.00 H new ATOM 0 HE2 LYS A 22 21.299 15.163 13.820 1.00 0.00 H new ATOM 0 HE3 LYS A 22 19.968 14.542 14.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 19.188 16.007 13.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 18.849 16.680 14.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 20.139 17.282 13.632 1.00 0.00 H new ATOM 321 N CYS A 23 23.352 15.283 20.317 1.00 0.00 N ATOM 322 CA CYS A 23 24.198 14.818 21.405 1.00 0.00 C ATOM 323 C CYS A 23 25.414 14.017 20.898 1.00 0.00 C ATOM 324 O CYS A 23 25.376 13.378 19.846 1.00 0.00 O ATOM 325 CB CYS A 23 23.348 14.039 22.413 1.00 0.00 C ATOM 326 SG CYS A 23 22.371 15.057 23.554 1.00 0.00 S ATOM 0 H CYS A 23 22.483 14.759 20.214 1.00 0.00 H new ATOM 0 HA CYS A 23 24.623 15.682 21.916 1.00 0.00 H new ATOM 0 HB2 CYS A 23 22.670 13.386 21.864 1.00 0.00 H new ATOM 0 HB3 CYS A 23 24.006 13.396 22.998 1.00 0.00 H new ATOM 331 N ILE A 24 26.499 14.057 21.675 1.00 0.00 N ATOM 332 CA ILE A 24 27.742 13.295 21.480 1.00 0.00 C ATOM 333 C ILE A 24 27.997 12.495 22.756 1.00 0.00 C ATOM 334 O ILE A 24 28.785 12.881 23.627 1.00 0.00 O ATOM 335 CB ILE A 24 28.915 14.207 21.047 1.00 0.00 C ATOM 336 CG1 ILE A 24 28.507 15.068 19.827 1.00 0.00 C ATOM 337 CG2 ILE A 24 30.145 13.336 20.718 1.00 0.00 C ATOM 338 CD1 ILE A 24 29.627 15.964 19.295 1.00 0.00 C ATOM 0 H ILE A 24 26.540 14.653 22.502 1.00 0.00 H new ATOM 0 HA ILE A 24 27.646 12.593 20.652 1.00 0.00 H new ATOM 0 HB ILE A 24 29.169 14.883 21.863 1.00 0.00 H new ATOM 0 HG12 ILE A 24 28.172 14.409 19.026 1.00 0.00 H new ATOM 0 HG13 ILE A 24 27.657 15.692 20.104 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.973 13.976 20.413 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.434 12.766 21.601 1.00 0.00 H new ATOM 0 HG23 ILE A 24 29.899 12.650 19.908 1.00 0.00 H new ATOM 0 HD11 ILE A 24 29.262 16.535 18.441 1.00 0.00 H new ATOM 0 HD12 ILE A 24 29.948 16.650 20.079 1.00 0.00 H new ATOM 0 HD13 ILE A 24 30.470 15.347 18.985 1.00 0.00 H new ATOM 350 N GLY A 25 27.218 11.423 22.897 1.00 0.00 N ATOM 351 CA GLY A 25 27.132 10.612 24.109 1.00 0.00 C ATOM 352 C GLY A 25 26.614 11.414 25.306 1.00 0.00 C ATOM 353 O GLY A 25 25.410 11.599 25.466 1.00 0.00 O ATOM 0 H GLY A 25 26.612 11.086 22.149 1.00 0.00 H new ATOM 0 HA2 GLY A 25 26.472 9.763 23.930 1.00 0.00 H new ATOM 0 HA3 GLY A 25 28.116 10.207 24.344 1.00 0.00 H new ATOM 357 N GLU A 26 27.540 11.910 26.124 1.00 0.00 N ATOM 358 CA GLU A 26 27.270 12.698 27.343 1.00 0.00 C ATOM 359 C GLU A 26 27.391 14.224 27.160 1.00 0.00 C ATOM 360 O GLU A 26 27.186 14.990 28.103 1.00 0.00 O ATOM 361 CB GLU A 26 28.099 12.148 28.507 1.00 0.00 C ATOM 362 CG GLU A 26 29.569 12.507 28.367 1.00 0.00 C ATOM 363 CD GLU A 26 30.420 11.758 29.395 1.00 0.00 C ATOM 364 OE1 GLU A 26 30.639 12.275 30.519 1.00 0.00 O ATOM 365 OE2 GLU A 26 30.906 10.645 29.081 1.00 0.00 O ATOM 0 H GLU A 26 28.537 11.774 25.958 1.00 0.00 H new ATOM 0 HA GLU A 26 26.215 12.571 27.585 1.00 0.00 H new ATOM 0 HB2 GLU A 26 27.715 12.545 29.447 1.00 0.00 H new ATOM 0 HB3 GLU A 26 27.991 11.064 28.551 1.00 0.00 H new ATOM 0 HG2 GLU A 26 29.911 12.264 27.361 1.00 0.00 H new ATOM 0 HG3 GLU A 26 29.698 13.581 28.497 1.00 0.00 H new ATOM 372 N GLU A 27 27.724 14.672 25.950 1.00 0.00 N ATOM 373 CA GLU A 27 27.856 16.070 25.514 1.00 0.00 C ATOM 374 C GLU A 27 26.746 16.445 24.508 1.00 0.00 C ATOM 375 O GLU A 27 26.051 15.566 23.992 1.00 0.00 O ATOM 376 CB GLU A 27 29.260 16.257 24.897 1.00 0.00 C ATOM 377 CG GLU A 27 30.189 17.113 25.769 1.00 0.00 C ATOM 378 CD GLU A 27 29.955 18.615 25.573 1.00 0.00 C ATOM 379 OE1 GLU A 27 28.817 19.026 25.252 1.00 0.00 O ATOM 380 OE2 GLU A 27 30.923 19.403 25.713 1.00 0.00 O ATOM 0 H GLU A 27 27.924 14.023 25.189 1.00 0.00 H new ATOM 0 HA GLU A 27 27.742 16.736 26.370 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.716 15.279 24.742 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.161 16.722 23.916 1.00 0.00 H new ATOM 0 HG2 GLU A 27 30.035 16.858 26.818 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.226 16.876 25.532 1.00 0.00 H new ATOM 387 N CYS A 28 26.566 17.732 24.191 1.00 0.00 N ATOM 388 CA CYS A 28 25.737 18.157 23.057 1.00 0.00 C ATOM 389 C CYS A 28 26.237 19.419 22.352 1.00 0.00 C ATOM 390 O CYS A 28 26.666 20.386 22.987 1.00 0.00 O ATOM 391 CB CYS A 28 24.288 18.321 23.497 1.00 0.00 C ATOM 392 SG CYS A 28 23.120 18.375 22.112 1.00 0.00 S ATOM 0 H CYS A 28 26.987 18.503 24.709 1.00 0.00 H new ATOM 0 HA CYS A 28 25.811 17.362 22.315 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.020 17.496 24.157 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.194 19.238 24.079 1.00 0.00 H new ATOM 397 N LYS A 29 26.176 19.378 21.016 1.00 0.00 N ATOM 398 CA LYS A 29 26.697 20.390 20.094 1.00 0.00 C ATOM 399 C LYS A 29 25.722 20.625 18.933 1.00 0.00 C ATOM 400 O LYS A 29 24.823 19.816 18.692 1.00 0.00 O ATOM 401 CB LYS A 29 28.074 19.912 19.591 1.00 0.00 C ATOM 402 CG LYS A 29 29.156 19.806 20.685 1.00 0.00 C ATOM 403 CD LYS A 29 29.612 21.178 21.202 1.00 0.00 C ATOM 404 CE LYS A 29 30.536 21.072 22.421 1.00 0.00 C ATOM 405 NZ LYS A 29 29.787 21.047 23.698 1.00 0.00 N ATOM 0 H LYS A 29 25.739 18.598 20.525 1.00 0.00 H new ATOM 0 HA LYS A 29 26.808 21.346 20.606 1.00 0.00 H new ATOM 0 HB2 LYS A 29 27.955 18.936 19.120 1.00 0.00 H new ATOM 0 HB3 LYS A 29 28.422 20.598 18.819 1.00 0.00 H new ATOM 0 HG2 LYS A 29 28.769 19.219 21.518 1.00 0.00 H new ATOM 0 HG3 LYS A 29 30.017 19.267 20.288 1.00 0.00 H new ATOM 0 HD2 LYS A 29 30.130 21.709 20.403 1.00 0.00 H new ATOM 0 HD3 LYS A 29 28.737 21.772 21.465 1.00 0.00 H new ATOM 0 HE2 LYS A 29 31.139 20.167 22.339 1.00 0.00 H new ATOM 0 HE3 LYS A 29 31.226 21.916 22.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 30.457 21.043 24.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 29.180 21.889 23.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 29.197 20.191 23.738 1.00 0.00 H new ATOM 419 N CYS A 30 25.886 21.735 18.222 1.00 0.00 N ATOM 420 CA CYS A 30 24.994 22.110 17.132 1.00 0.00 C ATOM 421 C CYS A 30 25.443 21.535 15.781 1.00 0.00 C ATOM 422 O CYS A 30 26.627 21.227 15.587 1.00 0.00 O ATOM 423 CB CYS A 30 24.771 23.628 17.087 1.00 0.00 C ATOM 424 SG CYS A 30 24.483 24.436 18.674 1.00 0.00 S ATOM 0 H CYS A 30 26.642 22.400 18.385 1.00 0.00 H new ATOM 0 HA CYS A 30 24.025 21.654 17.338 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.642 24.089 16.621 1.00 0.00 H new ATOM 0 HB3 CYS A 30 23.918 23.830 16.439 1.00 0.00 H new ATOM 429 N VAL A 31 24.492 21.406 14.857 1.00 0.00 N ATOM 430 CA VAL A 31 24.656 20.827 13.520 1.00 0.00 C ATOM 431 C VAL A 31 23.717 21.476 12.496 1.00 0.00 C ATOM 432 O VAL A 31 22.636 21.946 12.857 1.00 0.00 O ATOM 433 CB VAL A 31 24.407 19.303 13.519 1.00 0.00 C ATOM 434 CG1 VAL A 31 25.634 18.548 14.025 1.00 0.00 C ATOM 435 CG2 VAL A 31 23.191 18.866 14.347 1.00 0.00 C ATOM 0 H VAL A 31 23.536 21.718 15.027 1.00 0.00 H new ATOM 0 HA VAL A 31 25.690 21.024 13.236 1.00 0.00 H new ATOM 0 HB VAL A 31 24.201 19.055 12.478 1.00 0.00 H new ATOM 0 HG11 VAL A 31 25.432 17.477 14.014 1.00 0.00 H new ATOM 0 HG12 VAL A 31 26.485 18.763 13.379 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.861 18.864 15.043 1.00 0.00 H new ATOM 0 HG21 VAL A 31 23.085 17.782 14.294 1.00 0.00 H new ATOM 0 HG22 VAL A 31 23.331 19.167 15.385 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.292 19.338 13.950 1.00 0.00 H new ATOM 445 N PRO A 32 24.105 21.494 11.207 1.00 0.00 N ATOM 446 CA PRO A 32 23.255 21.973 10.117 1.00 0.00 C ATOM 447 C PRO A 32 22.117 20.987 9.787 1.00 0.00 C ATOM 448 O PRO A 32 22.142 19.821 10.202 1.00 0.00 O ATOM 449 CB PRO A 32 24.214 22.190 8.939 1.00 0.00 C ATOM 450 CG PRO A 32 25.301 21.145 9.177 1.00 0.00 C ATOM 451 CD PRO A 32 25.394 21.058 10.695 1.00 0.00 C ATOM 0 HA PRO A 32 22.734 22.893 10.381 1.00 0.00 H new ATOM 0 HB2 PRO A 32 23.715 22.041 7.981 1.00 0.00 H new ATOM 0 HB3 PRO A 32 24.622 23.201 8.933 1.00 0.00 H new ATOM 0 HG2 PRO A 32 25.035 20.184 8.737 1.00 0.00 H new ATOM 0 HG3 PRO A 32 26.250 21.447 8.735 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.615 20.039 11.014 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.197 21.691 11.073 1.00 0.00 H new ATOM 459 N TYR A 33 21.136 21.476 9.023 1.00 0.00 N ATOM 460 CA TYR A 33 19.934 20.754 8.587 1.00 0.00 C ATOM 461 C TYR A 33 20.237 19.735 7.480 1.00 0.00 C ATOM 462 O TYR A 33 19.804 18.569 7.597 1.00 0.00 O ATOM 463 CB TYR A 33 18.858 21.765 8.128 1.00 0.00 C ATOM 464 CG TYR A 33 18.382 22.743 9.192 1.00 0.00 C ATOM 465 CD1 TYR A 33 19.062 23.961 9.388 1.00 0.00 C ATOM 466 CD2 TYR A 33 17.237 22.457 9.958 1.00 0.00 C ATOM 467 CE1 TYR A 33 18.609 24.883 10.353 1.00 0.00 C ATOM 468 CE2 TYR A 33 16.774 23.383 10.913 1.00 0.00 C ATOM 469 CZ TYR A 33 17.463 24.595 11.118 1.00 0.00 C ATOM 470 OH TYR A 33 17.014 25.483 12.044 1.00 0.00 O ATOM 471 OXT TYR A 33 20.872 20.115 6.464 1.00 0.00 O ATOM 0 H TYR A 33 21.158 22.434 8.674 1.00 0.00 H new ATOM 0 HA TYR A 33 19.557 20.186 9.437 1.00 0.00 H new ATOM 0 HB2 TYR A 33 19.254 22.334 7.287 1.00 0.00 H new ATOM 0 HB3 TYR A 33 17.996 21.209 7.759 1.00 0.00 H new ATOM 0 HD1 TYR A 33 19.935 24.190 8.795 1.00 0.00 H new ATOM 0 HD2 TYR A 33 16.712 21.525 9.813 1.00 0.00 H new ATOM 0 HE1 TYR A 33 19.141 25.810 10.505 1.00 0.00 H new ATOM 0 HE2 TYR A 33 15.888 23.163 11.490 1.00 0.00 H new ATOM 0 HH TYR A 33 17.535 26.311 11.983 1.00 0.00 H new TER 481 TYR A 33