USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 238 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+ 167:sc= 0.908 (180deg=0.789) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.843 K(o=-0.84,f=-0.07) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.723 23.852 14.051 1.00 0.00 N ATOM 2 CA ALA A 1 13.710 23.703 12.971 1.00 0.00 C ATOM 3 C ALA A 1 15.139 23.730 13.512 1.00 0.00 C ATOM 4 O ALA A 1 15.837 22.728 13.383 1.00 0.00 O ATOM 5 CB ALA A 1 13.498 24.726 11.848 1.00 0.00 C ATOM 0 H1 ALA A 1 11.788 24.050 13.642 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.679 22.973 14.605 1.00 0.00 H new ATOM 0 H3 ALA A 1 13.003 24.639 14.671 1.00 0.00 H new ATOM 0 HA ALA A 1 13.553 22.721 12.526 1.00 0.00 H new ATOM 0 HB1 ALA A 1 14.250 24.577 11.073 1.00 0.00 H new ATOM 0 HB2 ALA A 1 12.505 24.595 11.419 1.00 0.00 H new ATOM 0 HB3 ALA A 1 13.588 25.734 12.252 1.00 0.00 H new ATOM 13 N PHE A 2 15.589 24.852 14.090 1.00 0.00 N ATOM 14 CA PHE A 2 16.956 25.048 14.596 1.00 0.00 C ATOM 15 C PHE A 2 16.977 25.974 15.824 1.00 0.00 C ATOM 16 O PHE A 2 16.313 27.015 15.833 1.00 0.00 O ATOM 17 CB PHE A 2 17.853 25.638 13.495 1.00 0.00 C ATOM 18 CG PHE A 2 18.001 24.772 12.261 1.00 0.00 C ATOM 19 CD1 PHE A 2 17.505 25.202 11.017 1.00 0.00 C ATOM 20 CD2 PHE A 2 18.643 23.525 12.355 1.00 0.00 C ATOM 21 CE1 PHE A 2 17.660 24.391 9.878 1.00 0.00 C ATOM 22 CE2 PHE A 2 18.778 22.709 11.220 1.00 0.00 C ATOM 23 CZ PHE A 2 18.302 23.145 9.973 1.00 0.00 C ATOM 0 H PHE A 2 14.996 25.672 14.223 1.00 0.00 H new ATOM 0 HA PHE A 2 17.337 24.072 14.896 1.00 0.00 H new ATOM 0 HB2 PHE A 2 17.448 26.605 13.196 1.00 0.00 H new ATOM 0 HB3 PHE A 2 18.843 25.822 13.913 1.00 0.00 H new ATOM 0 HD1 PHE A 2 17.005 26.156 10.936 1.00 0.00 H new ATOM 0 HD2 PHE A 2 19.035 23.193 13.305 1.00 0.00 H new ATOM 0 HE1 PHE A 2 17.283 24.729 8.924 1.00 0.00 H new ATOM 0 HE2 PHE A 2 19.250 21.742 11.307 1.00 0.00 H new ATOM 0 HZ PHE A 2 18.428 22.528 9.095 1.00 0.00 H new ATOM 33 N CYS A 3 17.783 25.626 16.829 1.00 0.00 N ATOM 34 CA CYS A 3 17.927 26.353 18.096 1.00 0.00 C ATOM 35 C CYS A 3 18.461 27.789 17.931 1.00 0.00 C ATOM 36 O CYS A 3 19.056 28.145 16.908 1.00 0.00 O ATOM 37 CB CYS A 3 18.817 25.572 19.087 1.00 0.00 C ATOM 38 SG CYS A 3 19.304 23.875 18.675 1.00 0.00 S ATOM 0 H CYS A 3 18.377 24.798 16.783 1.00 0.00 H new ATOM 0 HA CYS A 3 16.917 26.438 18.498 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.729 26.150 19.237 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.297 25.543 20.045 1.00 0.00 H new ATOM 43 N ASN A 4 18.301 28.604 18.975 1.00 0.00 N ATOM 44 CA ASN A 4 18.655 30.013 19.025 1.00 0.00 C ATOM 45 C ASN A 4 20.107 30.114 19.509 1.00 0.00 C ATOM 46 O ASN A 4 20.378 30.222 20.706 1.00 0.00 O ATOM 47 CB ASN A 4 17.642 30.725 19.945 1.00 0.00 C ATOM 48 CG ASN A 4 16.240 30.800 19.356 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.475 29.841 19.309 1.00 0.00 O ATOM 50 ND2 ASN A 4 15.861 31.965 18.895 1.00 0.00 N ATOM 0 H ASN A 4 17.899 28.275 19.853 1.00 0.00 H new ATOM 0 HA ASN A 4 18.604 30.503 18.053 1.00 0.00 H new ATOM 0 HB2 ASN A 4 17.599 30.202 20.900 1.00 0.00 H new ATOM 0 HB3 ASN A 4 17.996 31.735 20.151 1.00 0.00 H new ATOM 0 HD21 ASN A 4 14.929 32.077 18.496 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.498 32.761 18.935 1.00 0.00 H new ATOM 57 N LEU A 5 21.061 29.984 18.583 1.00 0.00 N ATOM 58 CA LEU A 5 22.470 29.837 18.878 1.00 0.00 C ATOM 59 C LEU A 5 23.047 30.991 19.701 1.00 0.00 C ATOM 60 O LEU A 5 23.717 30.742 20.691 1.00 0.00 O ATOM 61 CB LEU A 5 23.210 29.660 17.580 1.00 0.00 C ATOM 62 CG LEU A 5 24.654 29.290 17.855 1.00 0.00 C ATOM 63 CD1 LEU A 5 24.959 28.209 18.911 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.217 28.737 16.576 1.00 0.00 C ATOM 0 H LEU A 5 20.858 29.979 17.583 1.00 0.00 H new ATOM 0 HA LEU A 5 22.595 28.957 19.509 1.00 0.00 H new ATOM 0 HB2 LEU A 5 22.734 28.882 16.983 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.166 30.580 16.998 1.00 0.00 H new ATOM 0 HG LEU A 5 25.080 30.215 18.244 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.037 28.066 18.984 1.00 0.00 H new ATOM 0 HD12 LEU A 5 24.569 28.525 19.878 1.00 0.00 H new ATOM 0 HD13 LEU A 5 24.487 27.271 18.618 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.259 28.456 16.729 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.645 27.859 16.276 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.156 29.494 15.794 1.00 0.00 H new ATOM 76 N ARG A 6 22.765 32.238 19.325 1.00 0.00 N ATOM 77 CA ARG A 6 23.188 33.434 20.087 1.00 0.00 C ATOM 78 C ARG A 6 22.694 33.400 21.544 1.00 0.00 C ATOM 79 O ARG A 6 23.501 33.581 22.456 1.00 0.00 O ATOM 80 CB ARG A 6 22.780 34.719 19.337 1.00 0.00 C ATOM 81 CG ARG A 6 23.300 36.001 20.009 1.00 0.00 C ATOM 82 CD ARG A 6 23.105 37.236 19.115 1.00 0.00 C ATOM 83 NE ARG A 6 21.695 37.654 19.006 1.00 0.00 N ATOM 84 CZ ARG A 6 21.200 38.561 18.182 1.00 0.00 C ATOM 85 NH1 ARG A 6 21.910 39.175 17.281 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 19.943 38.869 18.274 1.00 0.00 N ATOM 0 H ARG A 6 22.235 32.458 18.482 1.00 0.00 H new ATOM 0 HA ARG A 6 24.276 33.431 20.155 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.158 34.672 18.316 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.693 34.765 19.272 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.780 36.152 20.955 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.358 35.885 20.242 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.693 38.063 19.514 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.492 37.021 18.119 1.00 0.00 H new ATOM 0 HE ARG A 6 21.033 37.195 19.632 1.00 0.00 H new ATOM 0 HH11 ARG A 6 22.903 38.964 17.184 1.00 0.00 H new ATOM 0 HH12 ARG A 6 21.473 39.867 16.672 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.356 38.414 18.973 1.00 0.00 H new ATOM 0 HH22 ARG A 6 19.542 39.567 17.647 1.00 0.00 H new ATOM 100 N ARG A 7 21.417 33.083 21.799 1.00 0.00 N ATOM 101 CA ARG A 7 20.879 32.916 23.162 1.00 0.00 C ATOM 102 C ARG A 7 21.503 31.721 23.896 1.00 0.00 C ATOM 103 O ARG A 7 21.810 31.824 25.085 1.00 0.00 O ATOM 104 CB ARG A 7 19.355 32.763 23.075 1.00 0.00 C ATOM 105 CG ARG A 7 18.629 34.047 22.635 1.00 0.00 C ATOM 106 CD ARG A 7 17.114 33.815 22.674 1.00 0.00 C ATOM 107 NE ARG A 7 16.358 34.965 22.150 1.00 0.00 N ATOM 108 CZ ARG A 7 15.150 34.934 21.620 1.00 0.00 C ATOM 109 NH1 ARG A 7 14.450 33.841 21.522 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 14.637 36.030 21.163 1.00 0.00 N ATOM 0 H ARG A 7 20.724 32.934 21.066 1.00 0.00 H new ATOM 0 HA ARG A 7 21.136 33.801 23.744 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.118 31.963 22.373 1.00 0.00 H new ATOM 0 HB3 ARG A 7 18.973 32.456 24.049 1.00 0.00 H new ATOM 0 HG2 ARG A 7 18.898 34.874 23.293 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.939 34.326 21.628 1.00 0.00 H new ATOM 0 HD2 ARG A 7 16.870 32.927 22.091 1.00 0.00 H new ATOM 0 HD3 ARG A 7 16.805 33.618 23.701 1.00 0.00 H new ATOM 0 HE ARG A 7 16.813 35.876 22.202 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.832 32.959 21.863 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.520 33.867 21.104 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.165 36.901 21.215 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.704 36.023 20.750 1.00 0.00 H new ATOM 124 N CYS A 8 21.740 30.617 23.189 1.00 0.00 N ATOM 125 CA CYS A 8 22.383 29.405 23.697 1.00 0.00 C ATOM 126 C CYS A 8 23.867 29.634 24.076 1.00 0.00 C ATOM 127 O CYS A 8 24.319 29.250 25.157 1.00 0.00 O ATOM 128 CB CYS A 8 22.212 28.320 22.621 1.00 0.00 C ATOM 129 SG CYS A 8 22.975 26.726 23.021 1.00 0.00 S ATOM 0 H CYS A 8 21.479 30.539 22.206 1.00 0.00 H new ATOM 0 HA CYS A 8 21.910 29.091 24.628 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.147 28.164 22.448 1.00 0.00 H new ATOM 0 HB3 CYS A 8 22.636 28.685 21.686 1.00 0.00 H new ATOM 134 N GLU A 9 24.626 30.339 23.234 1.00 0.00 N ATOM 135 CA GLU A 9 26.011 30.750 23.484 1.00 0.00 C ATOM 136 C GLU A 9 26.125 31.651 24.721 1.00 0.00 C ATOM 137 O GLU A 9 27.033 31.445 25.529 1.00 0.00 O ATOM 138 CB GLU A 9 26.611 31.466 22.254 1.00 0.00 C ATOM 139 CG GLU A 9 27.123 30.490 21.185 1.00 0.00 C ATOM 140 CD GLU A 9 27.958 31.181 20.099 1.00 0.00 C ATOM 141 OE1 GLU A 9 27.586 32.249 19.559 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.023 30.619 19.741 1.00 0.00 O1- ATOM 0 H GLU A 9 24.281 30.651 22.326 1.00 0.00 H new ATOM 0 HA GLU A 9 26.580 29.840 23.674 1.00 0.00 H new ATOM 0 HB2 GLU A 9 25.855 32.115 21.813 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.432 32.106 22.577 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.725 29.718 21.663 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.274 29.989 20.720 1.00 0.00 H new ATOM 149 N LEU A 10 25.193 32.593 24.906 1.00 0.00 N ATOM 150 CA LEU A 10 25.113 33.451 26.092 1.00 0.00 C ATOM 151 C LEU A 10 24.710 32.672 27.356 1.00 0.00 C ATOM 152 O LEU A 10 25.224 32.965 28.439 1.00 0.00 O ATOM 153 CB LEU A 10 24.127 34.606 25.818 1.00 0.00 C ATOM 154 CG LEU A 10 24.635 35.655 24.811 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.494 36.599 24.434 1.00 0.00 C ATOM 156 CD2 LEU A 10 25.779 36.492 25.389 1.00 0.00 C ATOM 0 H LEU A 10 24.460 32.783 24.223 1.00 0.00 H new ATOM 0 HA LEU A 10 26.107 33.854 26.286 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.192 34.188 25.447 1.00 0.00 H new ATOM 0 HB3 LEU A 10 23.901 35.105 26.760 1.00 0.00 H new ATOM 0 HG LEU A 10 25.002 35.117 23.937 1.00 0.00 H new ATOM 0 HD11 LEU A 10 23.856 37.340 23.721 1.00 0.00 H new ATOM 0 HD12 LEU A 10 22.683 36.027 23.983 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.129 37.103 25.328 1.00 0.00 H new ATOM 0 HD21 LEU A 10 26.108 37.220 24.647 1.00 0.00 H new ATOM 0 HD22 LEU A 10 25.433 37.014 26.281 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.611 35.839 25.651 1.00 0.00 H new ATOM 168 N SER A 11 23.850 31.658 27.228 1.00 0.00 N ATOM 169 CA SER A 11 23.491 30.751 28.329 1.00 0.00 C ATOM 170 C SER A 11 24.710 29.969 28.832 1.00 0.00 C ATOM 171 O SER A 11 24.985 29.946 30.033 1.00 0.00 O ATOM 172 CB SER A 11 22.379 29.783 27.903 1.00 0.00 C ATOM 173 OG SER A 11 22.089 28.861 28.937 1.00 0.00 O ATOM 0 H SER A 11 23.378 31.439 26.351 1.00 0.00 H new ATOM 0 HA SER A 11 23.121 31.367 29.149 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.480 30.345 27.648 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.684 29.245 27.005 1.00 0.00 H new ATOM 0 HG SER A 11 21.377 28.255 28.645 1.00 0.00 H new ATOM 179 N CYS A 12 25.502 29.384 27.930 1.00 0.00 N ATOM 180 CA CYS A 12 26.726 28.679 28.319 1.00 0.00 C ATOM 181 C CYS A 12 27.855 29.626 28.775 1.00 0.00 C ATOM 182 O CYS A 12 28.624 29.257 29.670 1.00 0.00 O ATOM 183 CB CYS A 12 27.170 27.778 27.169 1.00 0.00 C ATOM 184 SG CYS A 12 25.922 26.564 26.652 1.00 0.00 S ATOM 0 H CYS A 12 25.318 29.384 26.927 1.00 0.00 H new ATOM 0 HA CYS A 12 26.500 28.068 29.193 1.00 0.00 H new ATOM 0 HB2 CYS A 12 27.431 28.401 26.314 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.075 27.248 27.466 1.00 0.00 H new ATOM 189 N ARG A 13 27.929 30.859 28.237 1.00 0.00 N ATOM 190 CA ARG A 13 28.870 31.905 28.685 1.00 0.00 C ATOM 191 C ARG A 13 28.747 32.162 30.189 1.00 0.00 C ATOM 192 O ARG A 13 29.775 32.222 30.858 1.00 0.00 O ATOM 193 CB ARG A 13 28.682 33.199 27.861 1.00 0.00 C ATOM 194 CG ARG A 13 29.752 34.271 28.154 1.00 0.00 C ATOM 195 CD ARG A 13 29.428 35.640 27.524 1.00 0.00 C ATOM 196 NE ARG A 13 29.625 35.660 26.061 1.00 0.00 N ATOM 197 CZ ARG A 13 29.462 36.686 25.244 1.00 0.00 C ATOM 198 NH1 ARG A 13 29.014 37.846 25.627 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 29.771 36.524 23.996 1.00 0.00 N ATOM 0 H ARG A 13 27.329 31.161 27.469 1.00 0.00 H new ATOM 0 HA ARG A 13 29.884 31.546 28.509 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.706 32.952 26.800 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.696 33.614 28.069 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.853 34.389 29.233 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.716 33.925 27.780 1.00 0.00 H new ATOM 0 HD2 ARG A 13 28.395 35.903 27.750 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.058 36.403 27.981 1.00 0.00 H new ATOM 0 HE ARG A 13 29.920 34.783 25.632 1.00 0.00 H new ATOM 0 HH11 ARG A 13 28.767 38.000 26.605 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.909 38.601 24.950 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.128 35.625 23.671 1.00 0.00 H new ATOM 0 HH22 ARG A 13 29.657 37.295 23.338 1.00 0.00 H new ATOM 213 N SER A 14 27.528 32.194 30.736 1.00 0.00 N ATOM 214 CA SER A 14 27.277 32.368 32.183 1.00 0.00 C ATOM 215 C SER A 14 27.881 31.264 33.069 1.00 0.00 C ATOM 216 O SER A 14 28.232 31.530 34.220 1.00 0.00 O ATOM 217 CB SER A 14 25.773 32.379 32.439 1.00 0.00 C ATOM 218 OG SER A 14 25.151 33.427 31.710 1.00 0.00 O ATOM 0 H SER A 14 26.674 32.099 30.187 1.00 0.00 H new ATOM 0 HA SER A 14 27.758 33.309 32.450 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.342 31.421 32.149 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.581 32.505 33.504 1.00 0.00 H new ATOM 0 HG SER A 14 24.187 33.419 31.884 1.00 0.00 H new ATOM 224 N LEU A 15 28.034 30.048 32.529 1.00 0.00 N ATOM 225 CA LEU A 15 28.672 28.897 33.190 1.00 0.00 C ATOM 226 C LEU A 15 30.186 28.757 32.886 1.00 0.00 C ATOM 227 O LEU A 15 30.873 27.941 33.507 1.00 0.00 O ATOM 228 CB LEU A 15 27.910 27.619 32.791 1.00 0.00 C ATOM 229 CG LEU A 15 26.383 27.660 32.991 1.00 0.00 C ATOM 230 CD1 LEU A 15 25.789 26.294 32.643 1.00 0.00 C ATOM 231 CD2 LEU A 15 25.969 28.021 34.416 1.00 0.00 C ATOM 0 H LEU A 15 27.707 29.829 31.588 1.00 0.00 H new ATOM 0 HA LEU A 15 28.614 29.062 34.266 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.115 27.409 31.741 1.00 0.00 H new ATOM 0 HB3 LEU A 15 28.311 26.785 33.367 1.00 0.00 H new ATOM 0 HG LEU A 15 26.004 28.441 32.333 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.708 26.321 32.784 1.00 0.00 H new ATOM 0 HD12 LEU A 15 26.014 26.054 31.604 1.00 0.00 H new ATOM 0 HD13 LEU A 15 26.221 25.533 33.293 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.881 28.032 34.487 1.00 0.00 H new ATOM 0 HD22 LEU A 15 26.371 27.282 35.110 1.00 0.00 H new ATOM 0 HD23 LEU A 15 26.359 29.007 34.670 1.00 0.00 H new ATOM 243 N GLY A 16 30.705 29.543 31.936 1.00 0.00 N ATOM 244 CA GLY A 16 32.100 29.539 31.475 1.00 0.00 C ATOM 245 C GLY A 16 32.374 28.453 30.436 1.00 0.00 C ATOM 246 O GLY A 16 33.523 28.025 30.292 1.00 0.00 O ATOM 0 H GLY A 16 30.137 30.233 31.443 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.340 30.513 31.049 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.761 29.393 32.330 1.00 0.00 H new ATOM 250 N LEU A 17 31.313 28.018 29.744 1.00 0.00 N ATOM 251 CA LEU A 17 31.317 26.982 28.712 1.00 0.00 C ATOM 252 C LEU A 17 31.025 27.602 27.329 1.00 0.00 C ATOM 253 O LEU A 17 30.641 28.773 27.256 1.00 0.00 O ATOM 254 CB LEU A 17 30.268 25.904 29.052 1.00 0.00 C ATOM 255 CG LEU A 17 30.217 25.407 30.501 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.134 24.345 30.681 1.00 0.00 C ATOM 257 CD2 LEU A 17 31.541 24.818 30.982 1.00 0.00 C ATOM 0 H LEU A 17 30.381 28.402 29.900 1.00 0.00 H new ATOM 0 HA LEU A 17 32.302 26.517 28.678 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.284 26.297 28.795 1.00 0.00 H new ATOM 0 HB3 LEU A 17 30.446 25.044 28.406 1.00 0.00 H new ATOM 0 HG LEU A 17 29.994 26.290 31.099 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.121 24.011 31.718 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.163 24.768 30.424 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.344 23.497 30.029 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.437 24.485 32.015 1.00 0.00 H new ATOM 0 HD22 LEU A 17 31.812 23.970 30.353 1.00 0.00 H new ATOM 0 HD23 LEU A 17 32.320 25.578 30.922 1.00 0.00 H new ATOM 269 N LEU A 18 31.188 26.838 26.245 1.00 0.00 N ATOM 270 CA LEU A 18 30.738 27.255 24.909 1.00 0.00 C ATOM 271 C LEU A 18 29.395 26.604 24.568 1.00 0.00 C ATOM 272 O LEU A 18 29.250 25.401 24.779 1.00 0.00 O ATOM 273 CB LEU A 18 31.756 26.909 23.814 1.00 0.00 C ATOM 274 CG LEU A 18 33.208 27.338 24.089 1.00 0.00 C ATOM 275 CD1 LEU A 18 34.067 26.994 22.875 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.343 28.835 24.365 1.00 0.00 C ATOM 0 H LEU A 18 31.632 25.920 26.265 1.00 0.00 H new ATOM 0 HA LEU A 18 30.631 28.339 24.941 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.739 25.831 23.657 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.431 27.372 22.882 1.00 0.00 H new ATOM 0 HG LEU A 18 33.537 26.804 24.980 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.098 27.295 23.062 1.00 0.00 H new ATOM 0 HD12 LEU A 18 34.029 25.920 22.695 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.688 27.522 22.000 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.389 29.078 24.552 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.989 29.398 23.501 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.748 29.099 25.239 1.00 0.00 H new ATOM 288 N GLY A 19 28.452 27.368 24.013 1.00 0.00 N ATOM 289 CA GLY A 19 27.131 26.865 23.610 1.00 0.00 C ATOM 290 C GLY A 19 27.042 26.455 22.142 1.00 0.00 C ATOM 291 O GLY A 19 27.616 27.116 21.277 1.00 0.00 O ATOM 0 H GLY A 19 28.582 28.363 23.828 1.00 0.00 H new ATOM 0 HA2 GLY A 19 26.875 26.007 24.232 1.00 0.00 H new ATOM 0 HA3 GLY A 19 26.385 27.635 23.807 1.00 0.00 H new ATOM 295 N LYS A 20 26.332 25.360 21.866 1.00 0.00 N ATOM 296 CA LYS A 20 26.075 24.826 20.519 1.00 0.00 C ATOM 297 C LYS A 20 24.645 24.286 20.399 1.00 0.00 C ATOM 298 O LYS A 20 24.102 23.710 21.343 1.00 0.00 O ATOM 299 CB LYS A 20 27.120 23.747 20.160 1.00 0.00 C ATOM 300 CG LYS A 20 28.469 24.323 19.684 1.00 0.00 C ATOM 301 CD LYS A 20 29.564 24.419 20.764 1.00 0.00 C ATOM 302 CE LYS A 20 30.637 25.459 20.400 1.00 0.00 C ATOM 303 NZ LYS A 20 31.480 25.075 19.239 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.902 24.796 22.599 1.00 0.00 H new ATOM 0 HA LYS A 20 26.171 25.642 19.802 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.292 23.116 21.032 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.713 23.106 19.378 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.841 23.704 18.867 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.296 25.319 19.276 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.110 24.684 21.719 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.033 23.444 20.894 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.149 26.409 20.183 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.280 25.621 21.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.178 25.823 19.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.974 24.184 19.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.879 24.948 18.400 1.00 0.00 H new ATOM 317 N CYS A 21 24.037 24.465 19.225 1.00 0.00 N ATOM 318 CA CYS A 21 22.736 23.887 18.880 1.00 0.00 C ATOM 319 C CYS A 21 22.876 22.446 18.365 1.00 0.00 C ATOM 320 O CYS A 21 23.526 22.224 17.335 1.00 0.00 O ATOM 321 CB CYS A 21 22.075 24.790 17.832 1.00 0.00 C ATOM 322 SG CYS A 21 20.564 24.115 17.095 1.00 0.00 S ATOM 0 H CYS A 21 24.441 25.025 18.474 1.00 0.00 H new ATOM 0 HA CYS A 21 22.112 23.835 19.772 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.840 25.749 18.295 1.00 0.00 H new ATOM 0 HB3 CYS A 21 22.794 24.987 17.037 1.00 0.00 H new ATOM 327 N ILE A 22 22.240 21.484 19.046 1.00 0.00 N ATOM 328 CA ILE A 22 22.338 20.039 18.793 1.00 0.00 C ATOM 329 C ILE A 22 20.928 19.424 18.775 1.00 0.00 C ATOM 330 O ILE A 22 20.341 19.159 19.825 1.00 0.00 O ATOM 331 CB ILE A 22 23.237 19.377 19.874 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.656 19.986 19.990 1.00 0.00 C ATOM 333 CG2 ILE A 22 23.342 17.853 19.670 1.00 0.00 C ATOM 334 CD1 ILE A 22 25.571 19.770 18.778 1.00 0.00 C ATOM 0 H ILE A 22 21.615 21.700 19.823 1.00 0.00 H new ATOM 0 HA ILE A 22 22.798 19.861 17.821 1.00 0.00 H new ATOM 0 HB ILE A 22 22.730 19.589 20.815 1.00 0.00 H new ATOM 0 HG12 ILE A 22 24.559 21.058 20.163 1.00 0.00 H new ATOM 0 HG13 ILE A 22 25.142 19.564 20.870 1.00 0.00 H new ATOM 0 HG21 ILE A 22 23.978 17.425 20.445 1.00 0.00 H new ATOM 0 HG22 ILE A 22 22.349 17.409 19.730 1.00 0.00 H new ATOM 0 HG23 ILE A 22 23.773 17.646 18.691 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.538 20.236 18.965 1.00 0.00 H new ATOM 0 HD12 ILE A 22 25.709 18.702 18.612 1.00 0.00 H new ATOM 0 HD13 ILE A 22 25.117 20.219 17.895 1.00 0.00 H new ATOM 346 N GLY A 23 20.359 19.186 17.589 1.00 0.00 N ATOM 347 CA GLY A 23 19.069 18.498 17.427 1.00 0.00 C ATOM 348 C GLY A 23 17.881 19.210 18.094 1.00 0.00 C ATOM 349 O GLY A 23 17.159 18.601 18.887 1.00 0.00 O ATOM 0 H GLY A 23 20.783 19.467 16.705 1.00 0.00 H new ATOM 0 HA2 GLY A 23 18.860 18.389 16.363 1.00 0.00 H new ATOM 0 HA3 GLY A 23 19.153 17.493 17.840 1.00 0.00 H new ATOM 353 N GLU A 24 17.677 20.492 17.788 1.00 0.00 N ATOM 354 CA GLU A 24 16.669 21.388 18.392 1.00 0.00 C ATOM 355 C GLU A 24 16.837 21.644 19.906 1.00 0.00 C ATOM 356 O GLU A 24 15.916 22.151 20.548 1.00 0.00 O ATOM 357 CB GLU A 24 15.225 20.971 18.035 1.00 0.00 C ATOM 358 CG GLU A 24 14.990 20.819 16.529 1.00 0.00 C ATOM 359 CD GLU A 24 13.501 20.830 16.151 1.00 0.00 C ATOM 360 OE1 GLU A 24 12.619 20.451 16.978 1.00 0.00 O ATOM 361 OE2 GLU A 24 13.185 21.213 15.008 1.00 0.00 O1- ATOM 0 H GLU A 24 18.235 20.965 17.077 1.00 0.00 H new ATOM 0 HA GLU A 24 16.865 22.355 17.929 1.00 0.00 H new ATOM 0 HB2 GLU A 24 14.995 20.027 18.528 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.532 21.714 18.430 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.499 21.627 16.004 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.439 19.886 16.189 1.00 0.00 H new ATOM 368 N GLU A 25 17.993 21.314 20.486 1.00 0.00 N ATOM 369 CA GLU A 25 18.320 21.448 21.913 1.00 0.00 C ATOM 370 C GLU A 25 19.648 22.207 22.101 1.00 0.00 C ATOM 371 O GLU A 25 20.618 21.970 21.377 1.00 0.00 O ATOM 372 CB GLU A 25 18.320 20.031 22.519 1.00 0.00 C ATOM 373 CG GLU A 25 18.879 19.881 23.940 1.00 0.00 C ATOM 374 CD GLU A 25 18.779 18.427 24.435 1.00 0.00 C ATOM 375 OE1 GLU A 25 18.864 17.474 23.617 1.00 0.00 O ATOM 376 OE2 GLU A 25 18.645 18.211 25.666 1.00 0.00 O1- ATOM 0 H GLU A 25 18.768 20.926 19.948 1.00 0.00 H new ATOM 0 HA GLU A 25 17.579 22.048 22.441 1.00 0.00 H new ATOM 0 HB2 GLU A 25 17.294 19.662 22.518 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.894 19.380 21.859 1.00 0.00 H new ATOM 0 HG2 GLU A 25 19.921 20.202 23.958 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.332 20.536 24.618 1.00 0.00 H new ATOM 383 N CYS A 26 19.702 23.137 23.059 1.00 0.00 N ATOM 384 CA CYS A 26 20.934 23.843 23.421 1.00 0.00 C ATOM 385 C CYS A 26 21.805 22.985 24.353 1.00 0.00 C ATOM 386 O CYS A 26 21.306 22.453 25.350 1.00 0.00 O ATOM 387 CB CYS A 26 20.570 25.182 24.075 1.00 0.00 C ATOM 388 SG CYS A 26 21.990 26.122 24.698 1.00 0.00 S ATOM 0 H CYS A 26 18.890 23.422 23.607 1.00 0.00 H new ATOM 0 HA CYS A 26 21.520 24.034 22.522 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.035 25.794 23.348 1.00 0.00 H new ATOM 0 HB3 CYS A 26 19.883 24.994 24.901 1.00 0.00 H new ATOM 393 N LYS A 27 23.110 22.865 24.065 1.00 0.00 N ATOM 394 CA LYS A 27 24.081 22.101 24.871 1.00 0.00 C ATOM 395 C LYS A 27 25.400 22.872 25.018 1.00 0.00 C ATOM 396 O LYS A 27 25.776 23.635 24.129 1.00 0.00 O ATOM 397 CB LYS A 27 24.291 20.697 24.260 1.00 0.00 C ATOM 398 CG LYS A 27 22.972 19.911 24.098 1.00 0.00 C ATOM 399 CD LYS A 27 23.142 18.459 23.632 1.00 0.00 C ATOM 400 CE LYS A 27 23.628 17.536 24.753 1.00 0.00 C ATOM 401 NZ LYS A 27 23.578 16.118 24.324 1.00 0.00 N1+ ATOM 0 H LYS A 27 23.531 23.306 23.247 1.00 0.00 H new ATOM 0 HA LYS A 27 23.681 21.968 25.876 1.00 0.00 H new ATOM 0 HB2 LYS A 27 24.770 20.798 23.286 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.972 20.128 24.893 1.00 0.00 H new ATOM 0 HG2 LYS A 27 22.445 19.912 25.052 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.338 20.436 23.383 1.00 0.00 H new ATOM 0 HD2 LYS A 27 22.191 18.090 23.249 1.00 0.00 H new ATOM 0 HD3 LYS A 27 23.852 18.427 22.806 1.00 0.00 H new ATOM 0 HE2 LYS A 27 24.648 17.801 25.032 1.00 0.00 H new ATOM 0 HE3 LYS A 27 23.009 17.675 25.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 23.912 15.509 25.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 22.600 15.863 24.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 24.188 15.985 23.492 1.00 0.00 H new ATOM 415 N CYS A 28 26.108 22.667 26.133 1.00 0.00 N ATOM 416 CA CYS A 28 27.380 23.338 26.439 1.00 0.00 C ATOM 417 C CYS A 28 28.571 22.362 26.475 1.00 0.00 C ATOM 418 O CYS A 28 28.399 21.201 26.849 1.00 0.00 O ATOM 419 CB CYS A 28 27.290 24.071 27.787 1.00 0.00 C ATOM 420 SG CYS A 28 25.861 25.140 28.103 1.00 0.00 S ATOM 0 H CYS A 28 25.810 22.019 26.862 1.00 0.00 H new ATOM 0 HA CYS A 28 27.555 24.051 25.634 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.320 23.319 28.575 1.00 0.00 H new ATOM 0 HB3 CYS A 28 28.188 24.680 27.893 1.00 0.00 H new ATOM 425 N VAL A 29 29.785 22.844 26.181 1.00 0.00 N ATOM 426 CA VAL A 29 31.056 22.084 26.291 1.00 0.00 C ATOM 427 C VAL A 29 32.170 22.912 26.958 1.00 0.00 C ATOM 428 O VAL A 29 32.197 24.136 26.817 1.00 0.00 O ATOM 429 CB VAL A 29 31.535 21.554 24.919 1.00 0.00 C ATOM 430 CG1 VAL A 29 30.563 20.516 24.345 1.00 0.00 C ATOM 431 CG2 VAL A 29 31.738 22.661 23.871 1.00 0.00 C ATOM 0 H VAL A 29 29.924 23.799 25.850 1.00 0.00 H new ATOM 0 HA VAL A 29 30.841 21.228 26.930 1.00 0.00 H new ATOM 0 HB VAL A 29 32.503 21.094 25.120 1.00 0.00 H new ATOM 0 HG11 VAL A 29 30.932 20.166 23.381 1.00 0.00 H new ATOM 0 HG12 VAL A 29 30.484 19.673 25.031 1.00 0.00 H new ATOM 0 HG13 VAL A 29 29.581 20.970 24.214 1.00 0.00 H new ATOM 0 HG21 VAL A 29 32.074 22.218 22.934 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.796 23.184 23.708 1.00 0.00 H new ATOM 0 HG23 VAL A 29 32.488 23.367 24.228 1.00 0.00 H new ATOM 441 N TYR A 30 33.092 22.254 27.672 1.00 0.00 N ATOM 442 CA TYR A 30 34.153 22.921 28.457 1.00 0.00 C ATOM 443 C TYR A 30 35.144 23.751 27.622 1.00 0.00 C ATOM 444 O TYR A 30 35.257 24.954 27.856 1.00 0.00 O ATOM 445 CB TYR A 30 34.901 21.902 29.338 1.00 0.00 C ATOM 446 CG TYR A 30 34.165 21.527 30.613 1.00 0.00 C ATOM 447 CD1 TYR A 30 33.929 22.513 31.591 1.00 0.00 C ATOM 448 CD2 TYR A 30 33.730 20.208 30.841 1.00 0.00 C ATOM 449 CE1 TYR A 30 33.205 22.204 32.757 1.00 0.00 C ATOM 450 CE2 TYR A 30 33.016 19.893 32.014 1.00 0.00 C ATOM 451 CZ TYR A 30 32.722 20.896 32.960 1.00 0.00 C ATOM 452 OH TYR A 30 31.952 20.613 34.045 1.00 0.00 O ATOM 0 H TYR A 30 33.128 21.236 27.725 1.00 0.00 H new ATOM 0 HA TYR A 30 33.634 23.642 29.088 1.00 0.00 H new ATOM 0 HB2 TYR A 30 35.082 20.998 28.756 1.00 0.00 H new ATOM 0 HB3 TYR A 30 35.876 22.312 29.601 1.00 0.00 H new ATOM 0 HD1 TYR A 30 34.307 23.514 31.445 1.00 0.00 H new ATOM 0 HD2 TYR A 30 33.944 19.437 30.116 1.00 0.00 H new ATOM 0 HE1 TYR A 30 33.019 22.969 33.496 1.00 0.00 H new ATOM 0 HE2 TYR A 30 32.692 18.878 32.189 1.00 0.00 H new ATOM 0 HH TYR A 30 31.703 19.665 34.031 1.00 0.00 H new ATOM 462 N ASN A 31 35.849 23.128 26.668 1.00 0.00 N ATOM 463 CA ASN A 31 36.792 23.718 25.686 1.00 0.00 C ATOM 464 C ASN A 31 37.841 24.680 26.275 1.00 0.00 C ATOM 465 O ASN A 31 37.725 25.922 26.129 1.00 0.00 O ATOM 466 CB ASN A 31 36.023 24.272 24.460 1.00 0.00 C ATOM 467 CG ASN A 31 35.470 23.228 23.492 1.00 0.00 C ATOM 468 OD1 ASN A 31 35.227 23.506 22.328 1.00 0.00 O ATOM 469 ND2 ASN A 31 35.320 21.989 23.883 1.00 0.00 N ATOM 470 OXT ASN A 31 38.832 24.169 26.836 1.00 0.00 O1- ATOM 0 H ASN A 31 35.775 22.118 26.547 1.00 0.00 H new ATOM 0 HA ASN A 31 37.422 22.902 25.333 1.00 0.00 H new ATOM 0 HB2 ASN A 31 35.194 24.881 24.820 1.00 0.00 H new ATOM 0 HB3 ASN A 31 36.688 24.935 23.907 1.00 0.00 H new ATOM 0 HD21 ASN A 31 35.006 21.280 23.221 1.00 0.00 H new ATOM 0 HD22 ASN A 31 35.517 21.732 24.850 1.00 0.00 H new TER 477 ASN A 31