USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 245 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+ -119:sc= 0.0953 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.108 K(o=0.11,f=-2) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 65:sc= 0.131 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 172:sc= 1.21 (180deg=1.1) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0.0284 K(o=0.028,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 20.022 14.892 23.488 1.00 0.00 N ATOM 2 CA ALA A 1 19.404 15.888 22.593 1.00 0.00 C ATOM 3 C ALA A 1 20.361 17.039 22.268 1.00 0.00 C ATOM 4 O ALA A 1 21.421 17.157 22.886 1.00 0.00 O ATOM 5 CB ALA A 1 18.085 16.400 23.185 1.00 0.00 C ATOM 0 H1 ALA A 1 20.056 13.969 23.010 1.00 0.00 H new ATOM 0 H2 ALA A 1 20.988 15.193 23.728 1.00 0.00 H new ATOM 0 H3 ALA A 1 19.458 14.810 24.358 1.00 0.00 H new ATOM 0 HA ALA A 1 19.182 15.392 21.648 1.00 0.00 H new ATOM 0 HB1 ALA A 1 17.644 17.134 22.510 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.396 15.565 23.314 1.00 0.00 H new ATOM 0 HB3 ALA A 1 18.276 16.865 24.152 1.00 0.00 H new ATOM 13 N PHE A 2 19.986 17.900 21.307 1.00 0.00 N ATOM 14 CA PHE A 2 20.771 19.055 20.828 1.00 0.00 C ATOM 15 C PHE A 2 21.402 19.911 21.940 1.00 0.00 C ATOM 16 O PHE A 2 20.764 20.188 22.960 1.00 0.00 O ATOM 17 CB PHE A 2 19.901 19.970 19.945 1.00 0.00 C ATOM 18 CG PHE A 2 19.375 19.343 18.667 1.00 0.00 C ATOM 19 CD1 PHE A 2 18.085 18.778 18.630 1.00 0.00 C ATOM 20 CD2 PHE A 2 20.178 19.327 17.509 1.00 0.00 C ATOM 21 CE1 PHE A 2 17.620 18.164 17.454 1.00 0.00 C ATOM 22 CE2 PHE A 2 19.706 18.722 16.330 1.00 0.00 C ATOM 23 CZ PHE A 2 18.430 18.134 16.305 1.00 0.00 C ATOM 0 H PHE A 2 19.093 17.809 20.822 1.00 0.00 H new ATOM 0 HA PHE A 2 21.592 18.615 20.261 1.00 0.00 H new ATOM 0 HB2 PHE A 2 19.052 20.314 20.536 1.00 0.00 H new ATOM 0 HB3 PHE A 2 20.485 20.852 19.682 1.00 0.00 H new ATOM 0 HD1 PHE A 2 17.453 18.817 19.505 1.00 0.00 H new ATOM 0 HD2 PHE A 2 21.158 19.780 17.527 1.00 0.00 H new ATOM 0 HE1 PHE A 2 16.638 17.714 17.433 1.00 0.00 H new ATOM 0 HE2 PHE A 2 20.324 18.709 15.444 1.00 0.00 H new ATOM 0 HZ PHE A 2 18.072 17.659 15.404 1.00 0.00 H new ATOM 33 N CYS A 3 22.632 20.376 21.710 1.00 0.00 N ATOM 34 CA CYS A 3 23.416 21.200 22.635 1.00 0.00 C ATOM 35 C CYS A 3 22.699 22.482 23.101 1.00 0.00 C ATOM 36 O CYS A 3 21.976 23.128 22.331 1.00 0.00 O ATOM 37 CB CYS A 3 24.757 21.545 21.964 1.00 0.00 C ATOM 38 SG CYS A 3 24.588 22.535 20.448 1.00 0.00 S ATOM 0 H CYS A 3 23.129 20.182 20.841 1.00 0.00 H new ATOM 0 HA CYS A 3 23.568 20.614 23.542 1.00 0.00 H new ATOM 0 HB2 CYS A 3 25.378 22.090 22.675 1.00 0.00 H new ATOM 0 HB3 CYS A 3 25.282 20.620 21.726 1.00 0.00 H new ATOM 43 N ASN A 4 22.936 22.897 24.352 1.00 0.00 N ATOM 44 CA ASN A 4 22.528 24.179 24.915 1.00 0.00 C ATOM 45 C ASN A 4 23.461 25.325 24.457 1.00 0.00 C ATOM 46 O ASN A 4 24.121 25.986 25.264 1.00 0.00 O ATOM 47 CB ASN A 4 22.448 23.999 26.440 1.00 0.00 C ATOM 48 CG ASN A 4 21.623 25.075 27.117 1.00 0.00 C ATOM 49 OD1 ASN A 4 21.342 26.147 26.591 1.00 0.00 O ATOM 50 ND2 ASN A 4 21.164 24.800 28.312 1.00 0.00 N ATOM 0 H ASN A 4 23.440 22.319 25.024 1.00 0.00 H new ATOM 0 HA ASN A 4 21.547 24.481 24.549 1.00 0.00 H new ATOM 0 HB2 ASN A 4 22.017 23.023 26.664 1.00 0.00 H new ATOM 0 HB3 ASN A 4 23.456 24.005 26.855 1.00 0.00 H new ATOM 0 HD21 ASN A 4 20.576 25.475 28.800 1.00 0.00 H new ATOM 0 HD22 ASN A 4 21.394 23.910 28.754 1.00 0.00 H new ATOM 57 N LEU A 5 23.511 25.568 23.140 1.00 0.00 N ATOM 58 CA LEU A 5 24.305 26.638 22.524 1.00 0.00 C ATOM 59 C LEU A 5 23.963 28.000 23.147 1.00 0.00 C ATOM 60 O LEU A 5 24.861 28.779 23.461 1.00 0.00 O ATOM 61 CB LEU A 5 24.071 26.611 21.000 1.00 0.00 C ATOM 62 CG LEU A 5 25.094 27.407 20.163 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.054 26.932 18.707 1.00 0.00 C ATOM 64 CD2 LEU A 5 24.825 28.914 20.134 1.00 0.00 C ATOM 0 H LEU A 5 22.990 25.015 22.460 1.00 0.00 H new ATOM 0 HA LEU A 5 25.366 26.476 22.713 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.081 25.574 20.666 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.075 27.003 20.795 1.00 0.00 H new ATOM 0 HG LEU A 5 26.059 27.230 20.639 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.778 27.497 18.120 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.300 25.871 18.663 1.00 0.00 H new ATOM 0 HD13 LEU A 5 24.055 27.090 18.300 1.00 0.00 H new ATOM 0 HD21 LEU A 5 25.584 29.407 19.527 1.00 0.00 H new ATOM 0 HD22 LEU A 5 23.840 29.100 19.705 1.00 0.00 H new ATOM 0 HD23 LEU A 5 24.859 29.309 21.149 1.00 0.00 H new ATOM 76 N ARG A 6 22.679 28.243 23.428 1.00 0.00 N ATOM 77 CA ARG A 6 22.173 29.467 24.065 1.00 0.00 C ATOM 78 C ARG A 6 22.791 29.742 25.443 1.00 0.00 C ATOM 79 O ARG A 6 23.061 30.905 25.739 1.00 0.00 O ATOM 80 CB ARG A 6 20.641 29.344 24.111 1.00 0.00 C ATOM 81 CG ARG A 6 19.917 30.569 24.695 1.00 0.00 C ATOM 82 CD ARG A 6 18.395 30.431 24.555 1.00 0.00 C ATOM 83 NE ARG A 6 17.824 29.353 25.398 1.00 0.00 N ATOM 84 CZ ARG A 6 16.680 28.717 25.186 1.00 0.00 C ATOM 85 NH1 ARG A 6 15.964 28.918 24.116 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 16.215 27.860 26.048 1.00 0.00 N ATOM 0 H ARG A 6 21.939 27.574 23.213 1.00 0.00 H new ATOM 0 HA ARG A 6 22.469 30.337 23.479 1.00 0.00 H new ATOM 0 HB2 ARG A 6 20.273 29.169 23.100 1.00 0.00 H new ATOM 0 HB3 ARG A 6 20.378 28.467 24.702 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.180 30.683 25.747 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.252 31.471 24.183 1.00 0.00 H new ATOM 0 HD2 ARG A 6 17.925 31.378 24.821 1.00 0.00 H new ATOM 0 HD3 ARG A 6 18.149 30.235 23.511 1.00 0.00 H new ATOM 0 HE ARG A 6 18.362 29.074 26.219 1.00 0.00 H new ATOM 0 HH11 ARG A 6 16.279 29.582 23.409 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.089 28.411 23.985 1.00 0.00 H new ATOM 0 HH21 ARG A 6 16.733 27.667 26.905 1.00 0.00 H new ATOM 0 HH22 ARG A 6 15.333 27.381 25.866 1.00 0.00 H new ATOM 100 N ARG A 7 23.080 28.723 26.262 1.00 0.00 N ATOM 101 CA ARG A 7 23.871 28.896 27.499 1.00 0.00 C ATOM 102 C ARG A 7 25.370 29.000 27.199 1.00 0.00 C ATOM 103 O ARG A 7 26.070 29.820 27.783 1.00 0.00 O ATOM 104 CB ARG A 7 23.578 27.747 28.480 1.00 0.00 C ATOM 105 CG ARG A 7 24.093 28.067 29.894 1.00 0.00 C ATOM 106 CD ARG A 7 24.072 26.859 30.832 1.00 0.00 C ATOM 107 NE ARG A 7 22.719 26.352 31.106 1.00 0.00 N ATOM 108 CZ ARG A 7 22.406 25.412 31.980 1.00 0.00 C ATOM 109 NH1 ARG A 7 23.294 24.810 32.718 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 21.163 25.065 32.137 1.00 0.00 N ATOM 0 H ARG A 7 22.779 27.763 26.094 1.00 0.00 H new ATOM 0 HA ARG A 7 23.573 29.835 27.965 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.504 27.563 28.516 1.00 0.00 H new ATOM 0 HB3 ARG A 7 24.047 26.831 28.120 1.00 0.00 H new ATOM 0 HG2 ARG A 7 25.112 28.447 29.825 1.00 0.00 H new ATOM 0 HG3 ARG A 7 23.484 28.863 30.324 1.00 0.00 H new ATOM 0 HD2 ARG A 7 24.669 26.059 30.395 1.00 0.00 H new ATOM 0 HD3 ARG A 7 24.547 27.133 31.774 1.00 0.00 H new ATOM 0 HE ARG A 7 21.953 26.763 30.573 1.00 0.00 H new ATOM 0 HH11 ARG A 7 24.280 25.059 32.635 1.00 0.00 H new ATOM 0 HH12 ARG A 7 23.004 24.090 33.379 1.00 0.00 H new ATOM 0 HH21 ARG A 7 20.434 25.518 31.586 1.00 0.00 H new ATOM 0 HH22 ARG A 7 20.917 24.340 32.811 1.00 0.00 H new ATOM 124 N CYS A 8 25.870 28.195 26.268 1.00 0.00 N ATOM 125 CA CYS A 8 27.287 28.107 25.908 1.00 0.00 C ATOM 126 C CYS A 8 27.851 29.420 25.366 1.00 0.00 C ATOM 127 O CYS A 8 28.927 29.831 25.797 1.00 0.00 O ATOM 128 CB CYS A 8 27.405 26.965 24.894 1.00 0.00 C ATOM 129 SG CYS A 8 29.055 26.430 24.396 1.00 0.00 S ATOM 0 H CYS A 8 25.283 27.563 25.723 1.00 0.00 H new ATOM 0 HA CYS A 8 27.887 27.907 26.796 1.00 0.00 H new ATOM 0 HB2 CYS A 8 26.885 26.100 25.306 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.866 27.262 23.994 1.00 0.00 H new ATOM 134 N GLU A 9 27.116 30.146 24.518 1.00 0.00 N ATOM 135 CA GLU A 9 27.594 31.424 23.983 1.00 0.00 C ATOM 136 C GLU A 9 27.880 32.450 25.096 1.00 0.00 C ATOM 137 O GLU A 9 28.847 33.202 24.986 1.00 0.00 O ATOM 138 CB GLU A 9 26.601 31.983 22.947 1.00 0.00 C ATOM 139 CG GLU A 9 25.236 32.437 23.488 1.00 0.00 C ATOM 140 CD GLU A 9 24.345 33.102 22.427 1.00 0.00 C ATOM 141 OE1 GLU A 9 23.137 33.281 22.707 1.00 0.00 O ATOM 142 OE2 GLU A 9 24.833 33.494 21.331 1.00 0.00 O1- ATOM 0 H GLU A 9 26.191 29.871 24.188 1.00 0.00 H new ATOM 0 HA GLU A 9 28.543 31.234 23.482 1.00 0.00 H new ATOM 0 HB2 GLU A 9 27.070 32.830 22.446 1.00 0.00 H new ATOM 0 HB3 GLU A 9 26.431 31.219 22.189 1.00 0.00 H new ATOM 0 HG2 GLU A 9 24.713 31.575 23.901 1.00 0.00 H new ATOM 0 HG3 GLU A 9 25.394 33.137 24.308 1.00 0.00 H new ATOM 149 N LEU A 10 27.097 32.442 26.189 1.00 0.00 N ATOM 150 CA LEU A 10 27.262 33.377 27.316 1.00 0.00 C ATOM 151 C LEU A 10 28.217 32.833 28.393 1.00 0.00 C ATOM 152 O LEU A 10 28.997 33.584 28.975 1.00 0.00 O ATOM 153 CB LEU A 10 25.882 33.830 27.846 1.00 0.00 C ATOM 154 CG LEU A 10 25.221 32.990 28.961 1.00 0.00 C ATOM 155 CD1 LEU A 10 25.620 33.462 30.362 1.00 0.00 C ATOM 156 CD2 LEU A 10 23.701 33.088 28.866 1.00 0.00 C ATOM 0 H LEU A 10 26.328 31.784 26.316 1.00 0.00 H new ATOM 0 HA LEU A 10 27.759 34.278 26.956 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.984 34.851 28.214 1.00 0.00 H new ATOM 0 HB3 LEU A 10 25.194 33.863 27.001 1.00 0.00 H new ATOM 0 HG LEU A 10 25.565 31.966 28.815 1.00 0.00 H new ATOM 0 HD11 LEU A 10 25.129 32.839 31.109 1.00 0.00 H new ATOM 0 HD12 LEU A 10 26.701 33.384 30.478 1.00 0.00 H new ATOM 0 HD13 LEU A 10 25.315 34.500 30.497 1.00 0.00 H new ATOM 0 HD21 LEU A 10 23.248 32.491 29.658 1.00 0.00 H new ATOM 0 HD22 LEU A 10 23.396 34.129 28.976 1.00 0.00 H new ATOM 0 HD23 LEU A 10 23.372 32.714 27.896 1.00 0.00 H new ATOM 168 N SER A 11 28.216 31.517 28.608 1.00 0.00 N ATOM 169 CA SER A 11 29.114 30.795 29.520 1.00 0.00 C ATOM 170 C SER A 11 30.575 30.880 29.057 1.00 0.00 C ATOM 171 O SER A 11 31.486 31.023 29.876 1.00 0.00 O ATOM 172 CB SER A 11 28.637 29.339 29.586 1.00 0.00 C ATOM 173 OG SER A 11 29.531 28.493 30.279 1.00 0.00 O ATOM 0 H SER A 11 27.562 30.895 28.132 1.00 0.00 H new ATOM 0 HA SER A 11 29.081 31.249 30.511 1.00 0.00 H new ATOM 0 HB2 SER A 11 27.662 29.304 30.073 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.501 28.961 28.573 1.00 0.00 H new ATOM 0 HG SER A 11 29.175 27.580 30.290 1.00 0.00 H new ATOM 179 N CYS A 12 30.794 30.862 27.742 1.00 0.00 N ATOM 180 CA CYS A 12 32.082 31.146 27.117 1.00 0.00 C ATOM 181 C CYS A 12 32.362 32.649 26.995 1.00 0.00 C ATOM 182 O CYS A 12 33.521 33.055 27.114 1.00 0.00 O ATOM 183 CB CYS A 12 32.115 30.449 25.756 1.00 0.00 C ATOM 184 SG CYS A 12 31.926 28.654 25.889 1.00 0.00 S ATOM 0 H CYS A 12 30.061 30.644 27.067 1.00 0.00 H new ATOM 0 HA CYS A 12 32.879 30.759 27.752 1.00 0.00 H new ATOM 0 HB2 CYS A 12 31.319 30.849 25.128 1.00 0.00 H new ATOM 0 HB3 CYS A 12 33.058 30.676 25.259 1.00 0.00 H new ATOM 189 N ARG A 13 31.324 33.493 26.876 1.00 0.00 N ATOM 190 CA ARG A 13 31.506 34.966 26.881 1.00 0.00 C ATOM 191 C ARG A 13 32.075 35.464 28.212 1.00 0.00 C ATOM 192 O ARG A 13 32.874 36.403 28.224 1.00 0.00 O ATOM 193 CB ARG A 13 30.195 35.693 26.547 1.00 0.00 C ATOM 194 CG ARG A 13 30.335 37.222 26.572 1.00 0.00 C ATOM 195 CD ARG A 13 29.030 37.934 26.226 1.00 0.00 C ATOM 196 NE ARG A 13 27.997 37.740 27.259 1.00 0.00 N ATOM 197 CZ ARG A 13 26.721 38.042 27.149 1.00 0.00 C ATOM 198 NH1 ARG A 13 26.223 38.593 26.077 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 25.891 37.783 28.115 1.00 0.00 N ATOM 0 H ARG A 13 30.355 33.190 26.776 1.00 0.00 H new ATOM 0 HA ARG A 13 32.232 35.199 26.102 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.854 35.381 25.560 1.00 0.00 H new ATOM 0 HB3 ARG A 13 29.427 35.392 27.260 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.666 37.537 27.562 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.108 37.524 25.866 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.222 39.000 26.103 1.00 0.00 H new ATOM 0 HD3 ARG A 13 28.659 37.564 25.270 1.00 0.00 H new ATOM 0 HE ARG A 13 28.300 37.333 28.144 1.00 0.00 H new ATOM 0 HH11 ARG A 13 26.829 38.805 25.284 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.228 38.812 26.031 1.00 0.00 H new ATOM 0 HH21 ARG A 13 26.226 37.341 28.971 1.00 0.00 H new ATOM 0 HH22 ARG A 13 24.904 38.022 28.017 1.00 0.00 H new ATOM 213 N SER A 14 31.742 34.796 29.318 1.00 0.00 N ATOM 214 CA SER A 14 32.328 35.070 30.635 1.00 0.00 C ATOM 215 C SER A 14 33.861 34.905 30.650 1.00 0.00 C ATOM 216 O SER A 14 34.545 35.568 31.434 1.00 0.00 O ATOM 217 CB SER A 14 31.692 34.168 31.701 1.00 0.00 C ATOM 218 OG SER A 14 30.292 34.387 31.765 1.00 0.00 O ATOM 0 H SER A 14 31.053 34.044 29.327 1.00 0.00 H new ATOM 0 HA SER A 14 32.114 36.114 30.864 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.892 33.122 31.468 1.00 0.00 H new ATOM 0 HB3 SER A 14 32.143 34.370 32.673 1.00 0.00 H new ATOM 0 HG SER A 14 29.879 34.114 30.919 1.00 0.00 H new ATOM 224 N LEU A 15 34.405 34.072 29.750 1.00 0.00 N ATOM 225 CA LEU A 15 35.839 33.835 29.527 1.00 0.00 C ATOM 226 C LEU A 15 36.430 34.636 28.342 1.00 0.00 C ATOM 227 O LEU A 15 37.622 34.502 28.059 1.00 0.00 O ATOM 228 CB LEU A 15 36.076 32.325 29.305 1.00 0.00 C ATOM 229 CG LEU A 15 35.442 31.373 30.338 1.00 0.00 C ATOM 230 CD1 LEU A 15 35.782 29.928 29.969 1.00 0.00 C ATOM 231 CD2 LEU A 15 35.944 31.636 31.758 1.00 0.00 C ATOM 0 H LEU A 15 33.824 33.515 29.124 1.00 0.00 H new ATOM 0 HA LEU A 15 36.357 34.187 30.419 1.00 0.00 H new ATOM 0 HB2 LEU A 15 35.696 32.061 28.318 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.151 32.146 29.290 1.00 0.00 H new ATOM 0 HG LEU A 15 34.366 31.546 30.319 1.00 0.00 H new ATOM 0 HD11 LEU A 15 35.335 29.252 30.698 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.389 29.704 28.977 1.00 0.00 H new ATOM 0 HD13 LEU A 15 36.864 29.798 29.969 1.00 0.00 H new ATOM 0 HD21 LEU A 15 35.467 30.939 32.447 1.00 0.00 H new ATOM 0 HD22 LEU A 15 37.025 31.499 31.793 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.698 32.658 32.047 1.00 0.00 H new ATOM 243 N GLY A 16 35.624 35.436 27.634 1.00 0.00 N ATOM 244 CA GLY A 16 36.027 36.169 26.424 1.00 0.00 C ATOM 245 C GLY A 16 36.084 35.326 25.139 1.00 0.00 C ATOM 246 O GLY A 16 36.835 35.675 24.225 1.00 0.00 O ATOM 0 H GLY A 16 34.650 35.597 27.891 1.00 0.00 H new ATOM 0 HA2 GLY A 16 35.331 36.993 26.269 1.00 0.00 H new ATOM 0 HA3 GLY A 16 37.009 36.609 26.595 1.00 0.00 H new ATOM 250 N LEU A 17 35.346 34.207 25.080 1.00 0.00 N ATOM 251 CA LEU A 17 35.367 33.214 23.993 1.00 0.00 C ATOM 252 C LEU A 17 33.994 33.009 23.323 1.00 0.00 C ATOM 253 O LEU A 17 32.936 33.257 23.913 1.00 0.00 O ATOM 254 CB LEU A 17 35.888 31.865 24.537 1.00 0.00 C ATOM 255 CG LEU A 17 37.310 31.874 25.122 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.739 30.480 25.584 1.00 0.00 C ATOM 257 CD2 LEU A 17 38.373 32.376 24.143 1.00 0.00 C ATOM 0 H LEU A 17 34.690 33.958 25.820 1.00 0.00 H new ATOM 0 HA LEU A 17 36.033 33.603 23.223 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.202 31.519 25.310 1.00 0.00 H new ATOM 0 HB3 LEU A 17 35.854 31.134 23.730 1.00 0.00 H new ATOM 0 HG LEU A 17 37.251 32.564 25.964 1.00 0.00 H new ATOM 0 HD11 LEU A 17 38.749 30.526 25.991 1.00 0.00 H new ATOM 0 HD12 LEU A 17 37.053 30.125 26.353 1.00 0.00 H new ATOM 0 HD13 LEU A 17 37.721 29.794 24.737 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.351 32.354 24.625 1.00 0.00 H new ATOM 0 HD22 LEU A 17 38.388 31.734 23.262 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.139 33.398 23.844 1.00 0.00 H new ATOM 269 N LEU A 18 34.014 32.489 22.092 1.00 0.00 N ATOM 270 CA LEU A 18 32.831 31.995 21.383 1.00 0.00 C ATOM 271 C LEU A 18 32.411 30.625 21.938 1.00 0.00 C ATOM 272 O LEU A 18 33.263 29.798 22.269 1.00 0.00 O ATOM 273 CB LEU A 18 33.115 31.884 19.871 1.00 0.00 C ATOM 274 CG LEU A 18 33.356 33.224 19.153 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.723 32.975 17.689 1.00 0.00 C ATOM 276 CD2 LEU A 18 32.108 34.107 19.182 1.00 0.00 C ATOM 0 H LEU A 18 34.873 32.398 21.549 1.00 0.00 H new ATOM 0 HA LEU A 18 32.018 32.704 21.536 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.990 31.250 19.727 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.274 31.380 19.395 1.00 0.00 H new ATOM 0 HG LEU A 18 34.168 33.729 19.676 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.892 33.929 17.189 1.00 0.00 H new ATOM 0 HD12 LEU A 18 34.631 32.373 17.639 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.909 32.445 17.195 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.314 35.045 18.666 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.286 33.592 18.684 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.833 34.314 20.216 1.00 0.00 H new ATOM 288 N GLY A 19 31.102 30.375 22.007 1.00 0.00 N ATOM 289 CA GLY A 19 30.522 29.064 22.301 1.00 0.00 C ATOM 290 C GLY A 19 30.198 28.302 21.013 1.00 0.00 C ATOM 291 O GLY A 19 29.295 28.697 20.271 1.00 0.00 O ATOM 0 H GLY A 19 30.398 31.098 21.856 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.218 28.483 22.906 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.614 29.189 22.891 1.00 0.00 H new ATOM 295 N LYS A 20 30.935 27.218 20.749 1.00 0.00 N ATOM 296 CA LYS A 20 30.767 26.320 19.583 1.00 0.00 C ATOM 297 C LYS A 20 30.329 24.923 20.020 1.00 0.00 C ATOM 298 O LYS A 20 30.972 24.300 20.868 1.00 0.00 O ATOM 299 CB LYS A 20 32.078 26.207 18.779 1.00 0.00 C ATOM 300 CG LYS A 20 32.187 27.141 17.568 1.00 0.00 C ATOM 301 CD LYS A 20 32.165 28.629 17.936 1.00 0.00 C ATOM 302 CE LYS A 20 32.610 29.486 16.747 1.00 0.00 C ATOM 303 NZ LYS A 20 31.566 29.576 15.701 1.00 0.00 N1+ ATOM 0 H LYS A 20 31.697 26.924 21.360 1.00 0.00 H new ATOM 0 HA LYS A 20 29.993 26.756 18.952 1.00 0.00 H new ATOM 0 HB2 LYS A 20 32.914 26.408 19.449 1.00 0.00 H new ATOM 0 HB3 LYS A 20 32.186 25.178 18.435 1.00 0.00 H new ATOM 0 HG2 LYS A 20 33.111 26.921 17.033 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.365 26.932 16.884 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.160 28.918 18.243 1.00 0.00 H new ATOM 0 HD3 LYS A 20 32.823 28.808 18.787 1.00 0.00 H new ATOM 0 HE2 LYS A 20 32.859 30.488 17.096 1.00 0.00 H new ATOM 0 HE3 LYS A 20 33.518 29.064 16.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.911 30.165 14.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.346 28.623 15.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.707 30.003 16.103 1.00 0.00 H new ATOM 317 N CYS A 21 29.272 24.394 19.404 1.00 0.00 N ATOM 318 CA CYS A 21 28.867 23.010 19.639 1.00 0.00 C ATOM 319 C CYS A 21 29.842 22.009 18.996 1.00 0.00 C ATOM 320 O CYS A 21 30.343 22.221 17.892 1.00 0.00 O ATOM 321 CB CYS A 21 27.405 22.780 19.254 1.00 0.00 C ATOM 322 SG CYS A 21 26.267 23.681 20.342 1.00 0.00 S ATOM 0 H CYS A 21 28.684 24.900 18.742 1.00 0.00 H new ATOM 0 HA CYS A 21 28.925 22.821 20.711 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.247 23.096 18.223 1.00 0.00 H new ATOM 0 HB3 CYS A 21 27.182 21.714 19.298 1.00 0.00 H new ATOM 327 N ILE A 22 30.097 20.924 19.725 1.00 0.00 N ATOM 328 CA ILE A 22 30.895 19.754 19.325 1.00 0.00 C ATOM 329 C ILE A 22 29.989 18.640 18.759 1.00 0.00 C ATOM 330 O ILE A 22 30.466 17.688 18.143 1.00 0.00 O ATOM 331 CB ILE A 22 31.720 19.292 20.555 1.00 0.00 C ATOM 332 CG1 ILE A 22 32.587 20.417 21.173 1.00 0.00 C ATOM 333 CG2 ILE A 22 32.601 18.068 20.267 1.00 0.00 C ATOM 334 CD1 ILE A 22 33.603 21.053 20.216 1.00 0.00 C ATOM 0 H ILE A 22 29.731 20.827 20.672 1.00 0.00 H new ATOM 0 HA ILE A 22 31.584 20.013 18.521 1.00 0.00 H new ATOM 0 HB ILE A 22 30.963 19.007 21.286 1.00 0.00 H new ATOM 0 HG12 ILE A 22 31.927 21.198 21.550 1.00 0.00 H new ATOM 0 HG13 ILE A 22 33.123 20.012 22.031 1.00 0.00 H new ATOM 0 HG21 ILE A 22 33.152 17.796 21.168 1.00 0.00 H new ATOM 0 HG22 ILE A 22 31.973 17.232 19.959 1.00 0.00 H new ATOM 0 HG23 ILE A 22 33.305 18.306 19.469 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.161 21.829 20.741 1.00 0.00 H new ATOM 0 HD12 ILE A 22 34.293 20.289 19.858 1.00 0.00 H new ATOM 0 HD13 ILE A 22 33.078 21.494 19.369 1.00 0.00 H new ATOM 346 N GLY A 23 28.672 18.782 18.925 1.00 0.00 N ATOM 347 CA GLY A 23 27.660 17.761 18.662 1.00 0.00 C ATOM 348 C GLY A 23 27.380 16.999 19.951 1.00 0.00 C ATOM 349 O GLY A 23 28.286 16.382 20.505 1.00 0.00 O ATOM 0 H GLY A 23 28.265 19.654 19.263 1.00 0.00 H new ATOM 0 HA2 GLY A 23 26.745 18.224 18.292 1.00 0.00 H new ATOM 0 HA3 GLY A 23 28.007 17.077 17.888 1.00 0.00 H new ATOM 353 N GLU A 24 26.144 17.083 20.447 1.00 0.00 N ATOM 354 CA GLU A 24 25.692 16.575 21.756 1.00 0.00 C ATOM 355 C GLU A 24 26.421 17.200 22.990 1.00 0.00 C ATOM 356 O GLU A 24 26.287 16.723 24.122 1.00 0.00 O ATOM 357 CB GLU A 24 25.661 15.027 21.764 1.00 0.00 C ATOM 358 CG GLU A 24 25.642 14.256 20.421 1.00 0.00 C ATOM 359 CD GLU A 24 24.573 14.617 19.376 1.00 0.00 C ATOM 360 OE1 GLU A 24 23.473 15.110 19.726 1.00 0.00 O ATOM 361 OE2 GLU A 24 24.795 14.342 18.168 1.00 0.00 O1- ATOM 0 H GLU A 24 25.389 17.528 19.925 1.00 0.00 H new ATOM 0 HA GLU A 24 24.667 16.923 21.883 1.00 0.00 H new ATOM 0 HB2 GLU A 24 26.532 14.686 22.324 1.00 0.00 H new ATOM 0 HB3 GLU A 24 24.780 14.721 22.328 1.00 0.00 H new ATOM 0 HG2 GLU A 24 26.618 14.384 19.953 1.00 0.00 H new ATOM 0 HG3 GLU A 24 25.535 13.196 20.650 1.00 0.00 H new ATOM 368 N GLU A 25 27.208 18.267 22.766 1.00 0.00 N ATOM 369 CA GLU A 25 28.157 18.934 23.680 1.00 0.00 C ATOM 370 C GLU A 25 28.543 20.335 23.111 1.00 0.00 C ATOM 371 O GLU A 25 28.366 20.569 21.911 1.00 0.00 O ATOM 372 CB GLU A 25 29.381 17.998 23.822 1.00 0.00 C ATOM 373 CG GLU A 25 30.584 18.491 24.639 1.00 0.00 C ATOM 374 CD GLU A 25 30.206 18.859 26.076 1.00 0.00 C ATOM 375 OE1 GLU A 25 29.999 20.064 26.340 1.00 0.00 O ATOM 376 OE2 GLU A 25 30.130 17.969 26.954 1.00 0.00 O1- ATOM 0 H GLU A 25 27.196 18.728 21.856 1.00 0.00 H new ATOM 0 HA GLU A 25 27.721 19.109 24.663 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.036 17.065 24.268 1.00 0.00 H new ATOM 0 HB3 GLU A 25 29.735 17.760 22.819 1.00 0.00 H new ATOM 0 HG2 GLU A 25 31.350 17.716 24.656 1.00 0.00 H new ATOM 0 HG3 GLU A 25 31.021 19.360 24.148 1.00 0.00 H new ATOM 383 N CYS A 26 29.080 21.271 23.914 1.00 0.00 N ATOM 384 CA CYS A 26 29.509 22.621 23.482 1.00 0.00 C ATOM 385 C CYS A 26 30.674 23.203 24.307 1.00 0.00 C ATOM 386 O CYS A 26 30.694 23.066 25.532 1.00 0.00 O ATOM 387 CB CYS A 26 28.304 23.574 23.497 1.00 0.00 C ATOM 388 SG CYS A 26 28.592 25.231 22.816 1.00 0.00 S ATOM 0 H CYS A 26 29.233 21.109 24.909 1.00 0.00 H new ATOM 0 HA CYS A 26 29.895 22.516 22.468 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.492 23.109 22.938 1.00 0.00 H new ATOM 0 HB3 CYS A 26 27.963 23.680 24.527 1.00 0.00 H new ATOM 393 N LYS A 27 31.633 23.874 23.647 1.00 0.00 N ATOM 394 CA LYS A 27 32.933 24.323 24.193 1.00 0.00 C ATOM 395 C LYS A 27 33.274 25.782 23.849 1.00 0.00 C ATOM 396 O LYS A 27 32.720 26.361 22.914 1.00 0.00 O ATOM 397 CB LYS A 27 34.040 23.375 23.681 1.00 0.00 C ATOM 398 CG LYS A 27 34.624 22.402 24.715 1.00 0.00 C ATOM 399 CD LYS A 27 33.618 21.462 25.397 1.00 0.00 C ATOM 400 CE LYS A 27 33.209 21.950 26.797 1.00 0.00 C ATOM 401 NZ LYS A 27 32.372 20.943 27.492 1.00 0.00 N1+ ATOM 0 H LYS A 27 31.520 24.133 22.667 1.00 0.00 H new ATOM 0 HA LYS A 27 32.863 24.285 25.280 1.00 0.00 H new ATOM 0 HB2 LYS A 27 33.638 22.794 22.851 1.00 0.00 H new ATOM 0 HB3 LYS A 27 34.853 23.981 23.281 1.00 0.00 H new ATOM 0 HG2 LYS A 27 35.384 21.794 24.224 1.00 0.00 H new ATOM 0 HG3 LYS A 27 35.129 22.983 25.487 1.00 0.00 H new ATOM 0 HD2 LYS A 27 32.729 21.373 24.773 1.00 0.00 H new ATOM 0 HD3 LYS A 27 34.053 20.466 25.476 1.00 0.00 H new ATOM 0 HE2 LYS A 27 34.101 22.156 27.388 1.00 0.00 H new ATOM 0 HE3 LYS A 27 32.659 22.888 26.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 32.224 21.236 28.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 31.453 20.865 27.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 32.852 20.020 27.473 1.00 0.00 H new ATOM 415 N CYS A 28 34.209 26.350 24.612 1.00 0.00 N ATOM 416 CA CYS A 28 34.697 27.725 24.500 1.00 0.00 C ATOM 417 C CYS A 28 35.963 27.813 23.639 1.00 0.00 C ATOM 418 O CYS A 28 36.936 27.108 23.905 1.00 0.00 O ATOM 419 CB CYS A 28 34.929 28.267 25.912 1.00 0.00 C ATOM 420 SG CYS A 28 33.515 28.091 27.032 1.00 0.00 S ATOM 0 H CYS A 28 34.670 25.837 25.363 1.00 0.00 H new ATOM 0 HA CYS A 28 33.951 28.337 23.993 1.00 0.00 H new ATOM 0 HB2 CYS A 28 35.786 27.753 26.347 1.00 0.00 H new ATOM 0 HB3 CYS A 28 35.191 29.323 25.843 1.00 0.00 H new ATOM 425 N VAL A 29 35.973 28.688 22.633 1.00 0.00 N ATOM 426 CA VAL A 29 37.025 28.777 21.597 1.00 0.00 C ATOM 427 C VAL A 29 37.243 30.225 21.109 1.00 0.00 C ATOM 428 O VAL A 29 36.342 31.056 21.246 1.00 0.00 O ATOM 429 CB VAL A 29 36.704 27.854 20.397 1.00 0.00 C ATOM 430 CG1 VAL A 29 36.959 26.376 20.718 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.262 28.002 19.903 1.00 0.00 C ATOM 0 H VAL A 29 35.233 29.378 22.505 1.00 0.00 H new ATOM 0 HA VAL A 29 37.951 28.441 22.063 1.00 0.00 H new ATOM 0 HB VAL A 29 37.382 28.177 19.607 1.00 0.00 H new ATOM 0 HG11 VAL A 29 36.720 25.768 19.846 1.00 0.00 H new ATOM 0 HG12 VAL A 29 38.008 26.236 20.981 1.00 0.00 H new ATOM 0 HG13 VAL A 29 36.331 26.072 21.556 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.095 27.331 19.061 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.573 27.750 20.710 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.090 29.031 19.587 1.00 0.00 H new ATOM 441 N PRO A 30 38.431 30.563 20.568 1.00 0.00 N ATOM 442 CA PRO A 30 38.750 31.911 20.085 1.00 0.00 C ATOM 443 C PRO A 30 38.019 32.291 18.778 1.00 0.00 C ATOM 444 O PRO A 30 37.173 31.558 18.266 1.00 0.00 O ATOM 445 CB PRO A 30 40.278 31.933 19.954 1.00 0.00 C ATOM 446 CG PRO A 30 40.662 30.480 19.710 1.00 0.00 C ATOM 447 CD PRO A 30 39.594 29.690 20.455 1.00 0.00 C ATOM 0 HA PRO A 30 38.397 32.672 20.781 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.596 32.571 19.130 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.748 32.321 20.858 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.667 30.241 18.647 1.00 0.00 H new ATOM 0 HG3 PRO A 30 41.660 30.261 20.091 1.00 0.00 H new ATOM 0 HD2 PRO A 30 39.342 28.777 19.916 1.00 0.00 H new ATOM 0 HD3 PRO A 30 39.951 29.391 21.441 1.00 0.00 H new ATOM 455 N TYR A 31 38.323 33.479 18.250 1.00 0.00 N ATOM 456 CA TYR A 31 37.686 34.066 17.062 1.00 0.00 C ATOM 457 C TYR A 31 38.468 33.726 15.771 1.00 0.00 C ATOM 458 O TYR A 31 39.082 34.598 15.147 1.00 0.00 O ATOM 459 CB TYR A 31 37.482 35.578 17.303 1.00 0.00 C ATOM 460 CG TYR A 31 36.501 35.933 18.420 1.00 0.00 C ATOM 461 CD1 TYR A 31 35.224 36.442 18.103 1.00 0.00 C ATOM 462 CD2 TYR A 31 36.849 35.760 19.777 1.00 0.00 C ATOM 463 CE1 TYR A 31 34.292 36.736 19.121 1.00 0.00 C ATOM 464 CE2 TYR A 31 35.909 36.020 20.794 1.00 0.00 C ATOM 465 CZ TYR A 31 34.622 36.496 20.472 1.00 0.00 C ATOM 466 OH TYR A 31 33.723 36.726 21.469 1.00 0.00 O ATOM 0 H TYR A 31 39.043 34.081 18.649 1.00 0.00 H new ATOM 0 HA TYR A 31 36.701 33.627 16.904 1.00 0.00 H new ATOM 0 HB2 TYR A 31 38.448 36.026 17.534 1.00 0.00 H new ATOM 0 HB3 TYR A 31 37.133 36.033 16.376 1.00 0.00 H new ATOM 0 HD1 TYR A 31 34.957 36.608 17.070 1.00 0.00 H new ATOM 0 HD2 TYR A 31 37.842 35.426 20.038 1.00 0.00 H new ATOM 0 HE1 TYR A 31 33.325 37.145 18.866 1.00 0.00 H new ATOM 0 HE2 TYR A 31 36.176 35.853 21.827 1.00 0.00 H new ATOM 0 HH TYR A 31 34.128 36.502 22.333 1.00 0.00 H new ATOM 476 N ASN A 32 38.510 32.434 15.405 1.00 0.00 N ATOM 477 CA ASN A 32 39.242 31.870 14.248 1.00 0.00 C ATOM 478 C ASN A 32 38.784 32.429 12.891 1.00 0.00 C ATOM 479 O ASN A 32 37.583 32.297 12.561 1.00 0.00 O ATOM 480 CB ASN A 32 39.132 30.323 14.262 1.00 0.00 C ATOM 481 CG ASN A 32 39.627 29.641 15.531 1.00 0.00 C ATOM 482 OD1 ASN A 32 39.032 29.762 16.592 1.00 0.00 O ATOM 483 ND2 ASN A 32 40.679 28.870 15.461 1.00 0.00 N ATOM 484 OXT ASN A 32 39.626 32.941 12.120 1.00 0.00 O1- ATOM 0 H ASN A 32 38.012 31.716 15.931 1.00 0.00 H new ATOM 0 HA ASN A 32 40.283 32.175 14.359 1.00 0.00 H new ATOM 0 HB2 ASN A 32 38.088 30.049 14.107 1.00 0.00 H new ATOM 0 HB3 ASN A 32 39.694 29.929 13.416 1.00 0.00 H new ATOM 0 HD21 ASN A 32 41.002 28.371 16.290 1.00 0.00 H new ATOM 0 HD22 ASN A 32 41.178 28.767 14.577 1.00 0.00 H new TER 491 ASN A 32