USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 247 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= -0.0301 K(o=-0.03,f=-3.7!) USER MOD Single : A 13 SER OG : rot -76:sc= 0.861 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0735 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 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 22.362 25.183 27.115 1.00 0.00 N ATOM 2 CA GLY A 1 22.380 23.740 27.386 1.00 0.00 C ATOM 3 C GLY A 1 20.979 23.223 27.630 1.00 0.00 C ATOM 4 O GLY A 1 20.279 22.898 26.672 1.00 0.00 O ATOM 0 H1 GLY A 1 23.333 25.517 26.950 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.783 25.371 26.271 1.00 0.00 H new ATOM 0 H3 GLY A 1 21.957 25.684 27.931 1.00 0.00 H new ATOM 0 HA2 GLY A 1 22.826 23.212 26.543 1.00 0.00 H new ATOM 0 HA3 GLY A 1 23.005 23.536 28.256 1.00 0.00 H new ATOM 10 N SER A 2 20.561 23.116 28.897 1.00 0.00 N ATOM 11 CA SER A 2 19.237 22.588 29.271 1.00 0.00 C ATOM 12 C SER A 2 18.098 23.605 29.095 1.00 0.00 C ATOM 13 O SER A 2 18.286 24.819 29.241 1.00 0.00 O ATOM 14 CB SER A 2 19.264 21.975 30.675 1.00 0.00 C ATOM 15 OG SER A 2 19.768 22.888 31.630 1.00 0.00 O ATOM 0 H SER A 2 21.131 23.393 29.696 1.00 0.00 H new ATOM 0 HA SER A 2 19.011 21.789 28.565 1.00 0.00 H new ATOM 0 HB2 SER A 2 18.257 21.669 30.959 1.00 0.00 H new ATOM 0 HB3 SER A 2 19.881 21.076 30.669 1.00 0.00 H new ATOM 0 HG SER A 2 19.771 22.467 32.515 1.00 0.00 H new ATOM 21 N ALA A 3 16.914 23.113 28.714 1.00 0.00 N ATOM 22 CA ALA A 3 15.743 23.945 28.443 1.00 0.00 C ATOM 23 C ALA A 3 14.410 23.227 28.700 1.00 0.00 C ATOM 24 O ALA A 3 14.348 21.997 28.734 1.00 0.00 O ATOM 25 CB ALA A 3 15.829 24.425 26.988 1.00 0.00 C ATOM 0 H ALA A 3 16.743 22.116 28.585 1.00 0.00 H new ATOM 0 HA ALA A 3 15.756 24.787 29.135 1.00 0.00 H new ATOM 0 HB1 ALA A 3 14.965 25.049 26.759 1.00 0.00 H new ATOM 0 HB2 ALA A 3 16.742 25.004 26.849 1.00 0.00 H new ATOM 0 HB3 ALA A 3 15.841 23.563 26.321 1.00 0.00 H new ATOM 31 N PHE A 4 13.337 24.013 28.812 1.00 0.00 N ATOM 32 CA PHE A 4 11.931 23.595 28.748 1.00 0.00 C ATOM 33 C PHE A 4 11.514 23.548 27.267 1.00 0.00 C ATOM 34 O PHE A 4 11.009 24.528 26.711 1.00 0.00 O ATOM 35 CB PHE A 4 11.132 24.587 29.598 1.00 0.00 C ATOM 36 CG PHE A 4 9.665 24.270 29.788 1.00 0.00 C ATOM 37 CD1 PHE A 4 9.271 23.367 30.793 1.00 0.00 C ATOM 38 CD2 PHE A 4 8.691 24.926 29.008 1.00 0.00 C ATOM 39 CE1 PHE A 4 7.906 23.119 31.029 1.00 0.00 C ATOM 40 CE2 PHE A 4 7.326 24.681 29.235 1.00 0.00 C ATOM 41 CZ PHE A 4 6.938 23.783 30.251 1.00 0.00 C ATOM 0 H PHE A 4 13.430 25.018 28.959 1.00 0.00 H new ATOM 0 HA PHE A 4 11.749 22.598 29.150 1.00 0.00 H new ATOM 0 HB2 PHE A 4 11.599 24.651 30.581 1.00 0.00 H new ATOM 0 HB3 PHE A 4 11.214 25.573 29.142 1.00 0.00 H new ATOM 0 HD1 PHE A 4 10.019 22.862 31.386 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.994 25.617 28.236 1.00 0.00 H new ATOM 0 HE1 PHE A 4 7.604 22.426 31.800 1.00 0.00 H new ATOM 0 HE2 PHE A 4 6.578 25.178 28.635 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.889 23.603 30.434 1.00 0.00 H new ATOM 51 N CYS A 5 11.906 22.478 26.572 1.00 0.00 N ATOM 52 CA CYS A 5 12.364 22.585 25.187 1.00 0.00 C ATOM 53 C CYS A 5 11.333 22.187 24.124 1.00 0.00 C ATOM 54 O CYS A 5 10.478 21.326 24.353 1.00 0.00 O ATOM 55 CB CYS A 5 13.633 21.744 25.043 1.00 0.00 C ATOM 56 SG CYS A 5 14.776 22.332 23.774 1.00 0.00 S ATOM 0 H CYS A 5 11.915 21.529 26.946 1.00 0.00 H new ATOM 0 HA CYS A 5 12.550 23.642 24.996 1.00 0.00 H new ATOM 0 HB2 CYS A 5 14.152 21.724 26.001 1.00 0.00 H new ATOM 0 HB3 CYS A 5 13.350 20.717 24.812 1.00 0.00 H new ATOM 61 N ASN A 6 11.476 22.749 22.922 1.00 0.00 N ATOM 62 CA ASN A 6 10.891 22.216 21.693 1.00 0.00 C ATOM 63 C ASN A 6 11.996 22.054 20.637 1.00 0.00 C ATOM 64 O ASN A 6 12.595 23.050 20.217 1.00 0.00 O ATOM 65 CB ASN A 6 9.753 23.144 21.220 1.00 0.00 C ATOM 66 CG ASN A 6 9.031 22.611 19.990 1.00 0.00 C ATOM 67 OD1 ASN A 6 9.352 21.556 19.460 1.00 0.00 O ATOM 68 ND2 ASN A 6 8.043 23.307 19.486 1.00 0.00 N ATOM 0 H ASN A 6 12.012 23.604 22.774 1.00 0.00 H new ATOM 0 HA ASN A 6 10.455 21.232 21.868 1.00 0.00 H new ATOM 0 HB2 ASN A 6 9.035 23.273 22.030 1.00 0.00 H new ATOM 0 HB3 ASN A 6 10.162 24.129 20.997 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.550 22.968 18.660 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.767 24.188 19.919 1.00 0.00 H new ATOM 75 N LEU A 7 12.255 20.830 20.154 1.00 0.00 N ATOM 76 CA LEU A 7 13.269 20.622 19.110 1.00 0.00 C ATOM 77 C LEU A 7 12.953 21.443 17.859 1.00 0.00 C ATOM 78 O LEU A 7 13.873 22.045 17.324 1.00 0.00 O ATOM 79 CB LEU A 7 13.486 19.130 18.807 1.00 0.00 C ATOM 80 CG LEU A 7 14.566 18.878 17.724 1.00 0.00 C ATOM 81 CD1 LEU A 7 15.186 17.495 17.973 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.018 18.833 16.294 1.00 0.00 C ATOM 0 H LEU A 7 11.784 19.980 20.464 1.00 0.00 H new ATOM 0 HA LEU A 7 14.220 20.990 19.494 1.00 0.00 H new ATOM 0 HB2 LEU A 7 13.774 18.618 19.725 1.00 0.00 H new ATOM 0 HB3 LEU A 7 12.543 18.691 18.480 1.00 0.00 H new ATOM 0 HG LEU A 7 15.269 19.707 17.802 1.00 0.00 H new ATOM 0 HD11 LEU A 7 15.950 17.298 17.221 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.639 17.472 18.964 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.410 16.732 17.911 1.00 0.00 H new ATOM 0 HD21 LEU A 7 14.836 18.653 15.596 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.286 18.030 16.210 1.00 0.00 H new ATOM 0 HD23 LEU A 7 13.542 19.784 16.057 1.00 0.00 H new ATOM 94 N ARG A 8 11.683 21.580 17.452 1.00 0.00 N ATOM 95 CA ARG A 8 11.260 22.400 16.297 1.00 0.00 C ATOM 96 C ARG A 8 11.710 23.870 16.378 1.00 0.00 C ATOM 97 O ARG A 8 11.806 24.540 15.346 1.00 0.00 O ATOM 98 CB ARG A 8 9.728 22.294 16.194 1.00 0.00 C ATOM 99 CG ARG A 8 9.167 22.814 14.865 1.00 0.00 C ATOM 100 CD ARG A 8 7.640 22.691 14.841 1.00 0.00 C ATOM 101 NE ARG A 8 7.107 23.185 13.564 1.00 0.00 N ATOM 102 CZ ARG A 8 6.914 22.495 12.456 1.00 0.00 C ATOM 103 NH1 ARG A 8 7.029 21.199 12.395 1.00 0.00 N ATOM 104 NH2 ARG A 8 6.609 23.127 11.365 1.00 0.00 N ATOM 0 H ARG A 8 10.904 21.118 17.921 1.00 0.00 H new ATOM 0 HA ARG A 8 11.747 22.013 15.402 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.435 21.252 16.320 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.277 22.854 17.013 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.456 23.856 14.724 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.596 22.250 14.037 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.350 21.650 14.985 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.210 23.259 15.666 1.00 0.00 H new ATOM 0 HE ARG A 8 6.858 24.174 13.530 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.279 20.669 13.230 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.869 20.714 11.512 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.521 24.143 11.372 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.457 22.608 10.500 1.00 0.00 H new ATOM 118 N ARG A 9 11.990 24.369 17.588 1.00 0.00 N ATOM 119 CA ARG A 9 12.410 25.749 17.887 1.00 0.00 C ATOM 120 C ARG A 9 13.909 25.856 18.190 1.00 0.00 C ATOM 121 O ARG A 9 14.560 26.806 17.760 1.00 0.00 O ATOM 122 CB ARG A 9 11.522 26.255 19.031 1.00 0.00 C ATOM 123 CG ARG A 9 11.448 27.785 19.080 1.00 0.00 C ATOM 124 CD ARG A 9 10.372 28.212 20.084 1.00 0.00 C ATOM 125 NE ARG A 9 10.767 27.949 21.481 1.00 0.00 N ATOM 126 CZ ARG A 9 10.160 27.191 22.377 1.00 0.00 C ATOM 127 NH1 ARG A 9 9.114 26.452 22.147 1.00 0.00 N ATOM 128 NH2 ARG A 9 10.614 27.146 23.587 1.00 0.00 N ATOM 0 H ARG A 9 11.928 23.795 18.429 1.00 0.00 H new ATOM 0 HA ARG A 9 12.275 26.384 17.011 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.517 25.849 18.914 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.908 25.882 19.980 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.415 28.198 19.369 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.216 28.180 18.091 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.167 29.276 19.962 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.445 27.682 19.866 1.00 0.00 H new ATOM 0 HE ARG A 9 11.619 28.412 21.796 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.701 26.429 21.215 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.707 25.896 22.899 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.435 27.693 23.844 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.151 26.563 24.284 1.00 0.00 H new ATOM 142 N CYS A 10 14.501 24.834 18.812 1.00 0.00 N ATOM 143 CA CYS A 10 15.960 24.667 18.838 1.00 0.00 C ATOM 144 C CYS A 10 16.525 24.578 17.403 1.00 0.00 C ATOM 145 O CYS A 10 17.456 25.292 17.050 1.00 0.00 O ATOM 146 CB CYS A 10 16.294 23.407 19.644 1.00 0.00 C ATOM 147 SG CYS A 10 18.068 23.055 19.799 1.00 0.00 S ATOM 0 H CYS A 10 13.990 24.104 19.308 1.00 0.00 H new ATOM 0 HA CYS A 10 16.423 25.532 19.313 1.00 0.00 H new ATOM 0 HB2 CYS A 10 15.869 23.507 20.643 1.00 0.00 H new ATOM 0 HB3 CYS A 10 15.807 22.552 19.175 1.00 0.00 H new ATOM 152 N GLU A 11 15.880 23.792 16.535 1.00 0.00 N ATOM 153 CA GLU A 11 16.225 23.571 15.121 1.00 0.00 C ATOM 154 C GLU A 11 16.259 24.840 14.273 1.00 0.00 C ATOM 155 O GLU A 11 16.812 24.829 13.178 1.00 0.00 O ATOM 156 CB GLU A 11 15.231 22.571 14.534 1.00 0.00 C ATOM 157 CG GLU A 11 15.582 21.972 13.166 1.00 0.00 C ATOM 158 CD GLU A 11 14.688 22.486 12.036 1.00 0.00 C ATOM 159 OE1 GLU A 11 13.447 22.402 12.169 1.00 0.00 O ATOM 160 OE2 GLU A 11 15.202 22.970 10.997 1.00 0.00 O ATOM 0 H GLU A 11 15.055 23.261 16.814 1.00 0.00 H new ATOM 0 HA GLU A 11 17.244 23.185 15.097 1.00 0.00 H new ATOM 0 HB2 GLU A 11 15.113 21.752 15.244 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.262 23.063 14.451 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.621 22.202 12.932 1.00 0.00 H new ATOM 0 HG3 GLU A 11 15.500 20.886 13.220 1.00 0.00 H new ATOM 167 N LEU A 12 15.663 25.922 14.776 1.00 0.00 N ATOM 168 CA LEU A 12 15.483 27.180 14.073 1.00 0.00 C ATOM 169 C LEU A 12 16.312 28.310 14.718 1.00 0.00 C ATOM 170 O LEU A 12 17.052 29.015 14.032 1.00 0.00 O ATOM 171 CB LEU A 12 13.972 27.455 14.008 1.00 0.00 C ATOM 172 CG LEU A 12 13.536 28.256 12.776 1.00 0.00 C ATOM 173 CD1 LEU A 12 12.008 28.304 12.724 1.00 0.00 C ATOM 174 CD2 LEU A 12 14.039 29.701 12.763 1.00 0.00 C ATOM 0 H LEU A 12 15.280 25.940 15.721 1.00 0.00 H new ATOM 0 HA LEU A 12 15.864 27.126 13.053 1.00 0.00 H new ATOM 0 HB2 LEU A 12 13.439 26.504 14.017 1.00 0.00 H new ATOM 0 HB3 LEU A 12 13.673 27.997 14.905 1.00 0.00 H new ATOM 0 HG LEU A 12 13.971 27.745 11.917 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.691 28.873 11.850 1.00 0.00 H new ATOM 0 HD12 LEU A 12 11.614 27.290 12.659 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.628 28.784 13.626 1.00 0.00 H new ATOM 0 HD21 LEU A 12 13.688 30.200 11.860 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.659 30.227 13.639 1.00 0.00 H new ATOM 0 HD23 LEU A 12 15.129 29.707 12.781 1.00 0.00 H new ATOM 186 N SER A 13 16.305 28.423 16.048 1.00 0.00 N ATOM 187 CA SER A 13 17.159 29.363 16.800 1.00 0.00 C ATOM 188 C SER A 13 18.668 29.058 16.691 1.00 0.00 C ATOM 189 O SER A 13 19.504 29.939 16.899 1.00 0.00 O ATOM 190 CB SER A 13 16.695 29.413 18.260 1.00 0.00 C ATOM 191 OG SER A 13 16.815 28.146 18.877 1.00 0.00 O ATOM 0 H SER A 13 15.701 27.860 16.646 1.00 0.00 H new ATOM 0 HA SER A 13 17.041 30.346 16.344 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.288 30.145 18.808 1.00 0.00 H new ATOM 0 HB3 SER A 13 15.658 29.745 18.304 1.00 0.00 H new ATOM 0 HG SER A 13 16.084 27.566 18.578 1.00 0.00 H new ATOM 197 N CYS A 14 19.034 27.840 16.280 1.00 0.00 N ATOM 198 CA CYS A 14 20.395 27.426 15.913 1.00 0.00 C ATOM 199 C CYS A 14 20.834 27.796 14.484 1.00 0.00 C ATOM 200 O CYS A 14 22.021 27.730 14.165 1.00 0.00 O ATOM 201 CB CYS A 14 20.451 25.916 16.080 1.00 0.00 C ATOM 202 SG CYS A 14 20.538 25.317 17.791 1.00 0.00 S ATOM 0 H CYS A 14 18.360 27.080 16.189 1.00 0.00 H new ATOM 0 HA CYS A 14 21.086 27.964 16.562 1.00 0.00 H new ATOM 0 HB2 CYS A 14 19.569 25.484 15.607 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.319 25.541 15.538 1.00 0.00 H new ATOM 207 N ARG A 15 19.925 28.206 13.601 1.00 0.00 N ATOM 208 CA ARG A 15 20.257 28.490 12.187 1.00 0.00 C ATOM 209 C ARG A 15 20.776 29.894 11.921 1.00 0.00 C ATOM 210 O ARG A 15 21.527 30.105 10.970 1.00 0.00 O ATOM 211 CB ARG A 15 19.001 28.259 11.386 1.00 0.00 C ATOM 212 CG ARG A 15 18.750 26.758 11.236 1.00 0.00 C ATOM 213 CD ARG A 15 17.453 26.496 10.465 1.00 0.00 C ATOM 214 NE ARG A 15 17.222 25.054 10.307 1.00 0.00 N ATOM 215 CZ ARG A 15 17.880 24.218 9.532 1.00 0.00 C ATOM 216 NH1 ARG A 15 18.793 24.576 8.677 1.00 0.00 N ATOM 217 NH2 ARG A 15 17.624 22.952 9.607 1.00 0.00 N ATOM 0 H ARG A 15 18.943 28.353 13.833 1.00 0.00 H new ATOM 0 HA ARG A 15 21.076 27.829 11.902 1.00 0.00 H new ATOM 0 HB2 ARG A 15 18.152 28.731 11.880 1.00 0.00 H new ATOM 0 HB3 ARG A 15 19.095 28.721 10.403 1.00 0.00 H new ATOM 0 HG2 ARG A 15 19.588 26.295 10.714 1.00 0.00 H new ATOM 0 HG3 ARG A 15 18.692 26.294 12.221 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.613 26.948 10.993 1.00 0.00 H new ATOM 0 HD3 ARG A 15 17.505 26.970 9.485 1.00 0.00 H new ATOM 0 HE ARG A 15 16.465 24.655 10.862 1.00 0.00 H new ATOM 0 HH11 ARG A 15 19.039 25.561 8.576 1.00 0.00 H new ATOM 0 HH12 ARG A 15 19.263 23.872 8.108 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.919 22.612 10.261 1.00 0.00 H new ATOM 0 HH22 ARG A 15 18.127 22.294 9.012 1.00 0.00 H new ATOM 231 N SER A 16 20.487 30.801 12.849 1.00 0.00 N ATOM 232 CA SER A 16 21.115 32.115 13.055 1.00 0.00 C ATOM 233 C SER A 16 22.657 32.063 12.998 1.00 0.00 C ATOM 234 O SER A 16 23.336 33.055 12.717 1.00 0.00 O ATOM 235 CB SER A 16 20.690 32.556 14.466 1.00 0.00 C ATOM 236 OG SER A 16 19.284 32.452 14.635 1.00 0.00 O ATOM 0 H SER A 16 19.751 30.629 13.534 1.00 0.00 H new ATOM 0 HA SER A 16 20.800 32.798 12.266 1.00 0.00 H new ATOM 0 HB2 SER A 16 21.195 31.940 15.210 1.00 0.00 H new ATOM 0 HB3 SER A 16 21.004 33.585 14.638 1.00 0.00 H new ATOM 0 HG SER A 16 19.041 32.737 15.541 1.00 0.00 H new ATOM 242 N LEU A 17 23.188 30.867 13.259 1.00 0.00 N ATOM 243 CA LEU A 17 24.578 30.488 13.482 1.00 0.00 C ATOM 244 C LEU A 17 25.207 29.775 12.267 1.00 0.00 C ATOM 245 O LEU A 17 26.370 29.376 12.315 1.00 0.00 O ATOM 246 CB LEU A 17 24.583 29.543 14.702 1.00 0.00 C ATOM 247 CG LEU A 17 23.540 29.828 15.809 1.00 0.00 C ATOM 248 CD1 LEU A 17 23.709 28.792 16.917 1.00 0.00 C ATOM 249 CD2 LEU A 17 23.766 31.206 16.439 1.00 0.00 C ATOM 0 H LEU A 17 22.581 30.050 13.326 1.00 0.00 H new ATOM 0 HA LEU A 17 25.175 31.385 13.647 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.429 28.525 14.344 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.575 29.576 15.153 1.00 0.00 H new ATOM 0 HG LEU A 17 22.548 29.789 15.360 1.00 0.00 H new ATOM 0 HD11 LEU A 17 22.980 28.980 17.705 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.552 27.794 16.509 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.716 28.861 17.330 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.019 31.379 17.213 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.762 31.245 16.881 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.679 31.976 15.672 1.00 0.00 H new ATOM 261 N GLY A 18 24.419 29.528 11.215 1.00 0.00 N ATOM 262 CA GLY A 18 24.776 28.635 10.113 1.00 0.00 C ATOM 263 C GLY A 18 24.741 27.137 10.461 1.00 0.00 C ATOM 264 O GLY A 18 25.352 26.350 9.736 1.00 0.00 O ATOM 0 H GLY A 18 23.498 29.953 11.106 1.00 0.00 H new ATOM 0 HA2 GLY A 18 24.095 28.817 9.281 1.00 0.00 H new ATOM 0 HA3 GLY A 18 25.778 28.890 9.767 1.00 0.00 H new ATOM 268 N LEU A 19 24.069 26.745 11.553 1.00 0.00 N ATOM 269 CA LEU A 19 23.999 25.372 12.077 1.00 0.00 C ATOM 270 C LEU A 19 22.583 24.785 11.996 1.00 0.00 C ATOM 271 O LEU A 19 21.604 25.497 11.808 1.00 0.00 O ATOM 272 CB LEU A 19 24.483 25.342 13.541 1.00 0.00 C ATOM 273 CG LEU A 19 25.882 25.910 13.799 1.00 0.00 C ATOM 274 CD1 LEU A 19 26.247 25.779 15.276 1.00 0.00 C ATOM 275 CD2 LEU A 19 26.965 25.202 12.985 1.00 0.00 C ATOM 0 H LEU A 19 23.536 27.404 12.120 1.00 0.00 H new ATOM 0 HA LEU A 19 24.648 24.758 11.452 1.00 0.00 H new ATOM 0 HB2 LEU A 19 23.769 25.897 14.150 1.00 0.00 H new ATOM 0 HB3 LEU A 19 24.462 24.309 13.888 1.00 0.00 H new ATOM 0 HG LEU A 19 25.843 26.956 13.496 1.00 0.00 H new ATOM 0 HD11 LEU A 19 27.244 26.187 15.442 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.525 26.329 15.879 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.233 24.727 15.562 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.936 25.645 13.207 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.982 24.143 13.244 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.751 25.312 11.922 1.00 0.00 H new ATOM 287 N LEU A 20 22.476 23.476 12.211 1.00 0.00 N ATOM 288 CA LEU A 20 21.224 22.801 12.566 1.00 0.00 C ATOM 289 C LEU A 20 20.985 23.006 14.062 1.00 0.00 C ATOM 290 O LEU A 20 21.923 23.317 14.787 1.00 0.00 O ATOM 291 CB LEU A 20 21.356 21.309 12.195 1.00 0.00 C ATOM 292 CG LEU A 20 20.218 20.371 12.636 1.00 0.00 C ATOM 293 CD1 LEU A 20 18.902 20.731 11.947 1.00 0.00 C ATOM 294 CD2 LEU A 20 20.552 18.930 12.256 1.00 0.00 C ATOM 0 H LEU A 20 23.271 22.840 12.143 1.00 0.00 H new ATOM 0 HA LEU A 20 20.369 23.207 12.025 1.00 0.00 H new ATOM 0 HB2 LEU A 20 21.452 21.238 11.112 1.00 0.00 H new ATOM 0 HB3 LEU A 20 22.286 20.936 12.623 1.00 0.00 H new ATOM 0 HG LEU A 20 20.112 20.479 13.715 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.119 20.050 12.280 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.626 21.754 12.202 1.00 0.00 H new ATOM 0 HD13 LEU A 20 19.022 20.646 10.867 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.741 18.273 12.572 1.00 0.00 H new ATOM 0 HD22 LEU A 20 20.677 18.858 11.176 1.00 0.00 H new ATOM 0 HD23 LEU A 20 21.476 18.629 12.749 1.00 0.00 H new ATOM 306 N GLY A 21 19.771 22.763 14.544 1.00 0.00 N ATOM 307 CA GLY A 21 19.507 22.536 15.971 1.00 0.00 C ATOM 308 C GLY A 21 18.771 21.223 16.240 1.00 0.00 C ATOM 309 O GLY A 21 17.962 20.785 15.427 1.00 0.00 O ATOM 0 H GLY A 21 18.936 22.717 13.959 1.00 0.00 H new ATOM 0 HA2 GLY A 21 20.452 22.534 16.514 1.00 0.00 H new ATOM 0 HA3 GLY A 21 18.916 23.364 16.362 1.00 0.00 H new ATOM 313 N LYS A 22 19.037 20.611 17.396 1.00 0.00 N ATOM 314 CA LYS A 22 18.393 19.406 17.916 1.00 0.00 C ATOM 315 C LYS A 22 18.300 19.518 19.434 1.00 0.00 C ATOM 316 O LYS A 22 19.256 19.930 20.079 1.00 0.00 O ATOM 317 CB LYS A 22 19.205 18.162 17.537 1.00 0.00 C ATOM 318 CG LYS A 22 19.068 17.765 16.064 1.00 0.00 C ATOM 319 CD LYS A 22 19.593 16.338 15.892 1.00 0.00 C ATOM 320 CE LYS A 22 19.595 15.935 14.424 1.00 0.00 C ATOM 321 NZ LYS A 22 19.947 14.505 14.262 1.00 0.00 N ATOM 0 H LYS A 22 19.751 20.966 18.031 1.00 0.00 H new ATOM 0 HA LYS A 22 17.396 19.311 17.486 1.00 0.00 H new ATOM 0 HB2 LYS A 22 20.257 18.343 17.759 1.00 0.00 H new ATOM 0 HB3 LYS A 22 18.887 17.327 18.161 1.00 0.00 H new ATOM 0 HG2 LYS A 22 18.025 17.825 15.752 1.00 0.00 H new ATOM 0 HG3 LYS A 22 19.630 18.453 15.433 1.00 0.00 H new ATOM 0 HD2 LYS A 22 20.603 16.267 16.295 1.00 0.00 H new ATOM 0 HD3 LYS A 22 18.973 15.647 16.463 1.00 0.00 H new ATOM 0 HE2 LYS A 22 18.612 16.122 13.992 1.00 0.00 H new ATOM 0 HE3 LYS A 22 20.307 16.552 13.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 19.941 14.258 13.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 20.895 14.334 14.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 19.253 13.917 14.766 1.00 0.00 H new ATOM 335 N CYS A 23 17.162 19.162 20.023 1.00 0.00 N ATOM 336 CA CYS A 23 16.957 19.217 21.474 1.00 0.00 C ATOM 337 C CYS A 23 16.371 17.909 22.021 1.00 0.00 C ATOM 338 O CYS A 23 15.229 17.844 22.480 1.00 0.00 O ATOM 339 CB CYS A 23 16.160 20.468 21.828 1.00 0.00 C ATOM 340 SG CYS A 23 16.073 20.788 23.608 1.00 0.00 S ATOM 0 H CYS A 23 16.349 18.825 19.507 1.00 0.00 H new ATOM 0 HA CYS A 23 17.919 19.305 21.978 1.00 0.00 H new ATOM 0 HB2 CYS A 23 16.611 21.329 21.334 1.00 0.00 H new ATOM 0 HB3 CYS A 23 15.148 20.368 21.435 1.00 0.00 H new ATOM 345 N ILE A 24 17.165 16.849 21.892 1.00 0.00 N ATOM 346 CA ILE A 24 16.795 15.467 22.213 1.00 0.00 C ATOM 347 C ILE A 24 17.210 15.157 23.656 1.00 0.00 C ATOM 348 O ILE A 24 18.387 15.271 24.014 1.00 0.00 O ATOM 349 CB ILE A 24 17.431 14.490 21.198 1.00 0.00 C ATOM 350 CG1 ILE A 24 17.204 14.957 19.738 1.00 0.00 C ATOM 351 CG2 ILE A 24 16.836 13.088 21.422 1.00 0.00 C ATOM 352 CD1 ILE A 24 17.840 14.074 18.658 1.00 0.00 C ATOM 0 H ILE A 24 18.122 16.929 21.548 1.00 0.00 H new ATOM 0 HA ILE A 24 15.715 15.342 22.137 1.00 0.00 H new ATOM 0 HB ILE A 24 18.509 14.464 21.358 1.00 0.00 H new ATOM 0 HG12 ILE A 24 16.131 15.010 19.554 1.00 0.00 H new ATOM 0 HG13 ILE A 24 17.596 15.969 19.633 1.00 0.00 H new ATOM 0 HG21 ILE A 24 17.276 12.388 20.712 1.00 0.00 H new ATOM 0 HG22 ILE A 24 17.053 12.759 22.438 1.00 0.00 H new ATOM 0 HG23 ILE A 24 15.757 13.123 21.275 1.00 0.00 H new ATOM 0 HD11 ILE A 24 17.622 14.489 17.674 1.00 0.00 H new ATOM 0 HD12 ILE A 24 18.919 14.039 18.806 1.00 0.00 H new ATOM 0 HD13 ILE A 24 17.432 13.066 18.726 1.00 0.00 H new ATOM 364 N GLY A 25 16.249 14.779 24.502 1.00 0.00 N ATOM 365 CA GLY A 25 16.453 14.699 25.953 1.00 0.00 C ATOM 366 C GLY A 25 16.604 16.082 26.604 1.00 0.00 C ATOM 367 O GLY A 25 17.427 16.257 27.502 1.00 0.00 O ATOM 0 H GLY A 25 15.309 14.520 24.203 1.00 0.00 H new ATOM 0 HA2 GLY A 25 15.610 14.178 26.407 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.343 14.105 26.159 1.00 0.00 H new ATOM 371 N GLU A 26 15.847 17.072 26.119 1.00 0.00 N ATOM 372 CA GLU A 26 15.702 18.418 26.713 1.00 0.00 C ATOM 373 C GLU A 26 16.999 19.243 26.899 1.00 0.00 C ATOM 374 O GLU A 26 17.067 20.132 27.755 1.00 0.00 O ATOM 375 CB GLU A 26 14.841 18.343 27.991 1.00 0.00 C ATOM 376 CG GLU A 26 13.444 17.736 27.794 1.00 0.00 C ATOM 377 CD GLU A 26 12.589 18.633 26.901 1.00 0.00 C ATOM 378 OE1 GLU A 26 12.034 19.628 27.430 1.00 0.00 O ATOM 379 OE2 GLU A 26 12.495 18.356 25.677 1.00 0.00 O ATOM 0 H GLU A 26 15.294 16.960 25.269 1.00 0.00 H new ATOM 0 HA GLU A 26 15.181 19.007 25.958 1.00 0.00 H new ATOM 0 HB2 GLU A 26 15.375 17.755 28.737 1.00 0.00 H new ATOM 0 HB3 GLU A 26 14.731 19.349 28.397 1.00 0.00 H new ATOM 0 HG2 GLU A 26 13.532 16.746 27.347 1.00 0.00 H new ATOM 0 HG3 GLU A 26 12.958 17.607 28.761 1.00 0.00 H new ATOM 386 N GLU A 27 18.025 18.997 26.072 1.00 0.00 N ATOM 387 CA GLU A 27 19.216 19.852 25.946 1.00 0.00 C ATOM 388 C GLU A 27 19.388 20.299 24.484 1.00 0.00 C ATOM 389 O GLU A 27 19.556 19.458 23.598 1.00 0.00 O ATOM 390 CB GLU A 27 20.475 19.122 26.433 1.00 0.00 C ATOM 391 CG GLU A 27 20.503 18.920 27.951 1.00 0.00 C ATOM 392 CD GLU A 27 21.737 18.103 28.347 1.00 0.00 C ATOM 393 OE1 GLU A 27 21.651 16.847 28.356 1.00 0.00 O ATOM 394 OE2 GLU A 27 22.806 18.698 28.645 1.00 0.00 O ATOM 0 H GLU A 27 18.052 18.182 25.459 1.00 0.00 H new ATOM 0 HA GLU A 27 19.075 20.731 26.574 1.00 0.00 H new ATOM 0 HB2 GLU A 27 20.537 18.151 25.942 1.00 0.00 H new ATOM 0 HB3 GLU A 27 21.356 19.689 26.132 1.00 0.00 H new ATOM 0 HG2 GLU A 27 20.519 19.886 28.455 1.00 0.00 H new ATOM 0 HG3 GLU A 27 19.597 18.407 28.275 1.00 0.00 H new ATOM 401 N CYS A 28 19.331 21.611 24.226 1.00 0.00 N ATOM 402 CA CYS A 28 19.387 22.165 22.870 1.00 0.00 C ATOM 403 C CYS A 28 20.835 22.265 22.384 1.00 0.00 C ATOM 404 O CYS A 28 21.621 23.073 22.890 1.00 0.00 O ATOM 405 CB CYS A 28 18.646 23.508 22.802 1.00 0.00 C ATOM 406 SG CYS A 28 18.752 24.371 21.201 1.00 0.00 S ATOM 0 H CYS A 28 19.244 22.320 24.955 1.00 0.00 H new ATOM 0 HA CYS A 28 18.873 21.486 22.190 1.00 0.00 H new ATOM 0 HB2 CYS A 28 17.595 23.337 23.036 1.00 0.00 H new ATOM 0 HB3 CYS A 28 19.043 24.164 23.577 1.00 0.00 H new ATOM 411 N LYS A 29 21.180 21.443 21.390 1.00 0.00 N ATOM 412 CA LYS A 29 22.453 21.406 20.672 1.00 0.00 C ATOM 413 C LYS A 29 22.289 22.102 19.324 1.00 0.00 C ATOM 414 O LYS A 29 21.371 21.740 18.591 1.00 0.00 O ATOM 415 CB LYS A 29 22.850 19.928 20.475 1.00 0.00 C ATOM 416 CG LYS A 29 24.379 19.769 20.451 1.00 0.00 C ATOM 417 CD LYS A 29 24.874 18.410 19.928 1.00 0.00 C ATOM 418 CE LYS A 29 24.104 17.197 20.462 1.00 0.00 C ATOM 419 NZ LYS A 29 24.159 17.055 21.933 1.00 0.00 N ATOM 0 H LYS A 29 20.531 20.737 21.043 1.00 0.00 H new ATOM 0 HA LYS A 29 23.232 21.921 21.234 1.00 0.00 H new ATOM 0 HB2 LYS A 29 22.430 19.324 21.280 1.00 0.00 H new ATOM 0 HB3 LYS A 29 22.427 19.555 19.542 1.00 0.00 H new ATOM 0 HG2 LYS A 29 24.803 20.558 19.831 1.00 0.00 H new ATOM 0 HG3 LYS A 29 24.762 19.916 21.461 1.00 0.00 H new ATOM 0 HD2 LYS A 29 24.813 18.411 18.840 1.00 0.00 H new ATOM 0 HD3 LYS A 29 25.927 18.298 20.188 1.00 0.00 H new ATOM 0 HE2 LYS A 29 23.062 17.275 20.153 1.00 0.00 H new ATOM 0 HE3 LYS A 29 24.506 16.293 20.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 23.617 16.215 22.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 25.149 16.949 22.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 23.750 17.901 22.379 1.00 0.00 H new ATOM 433 N CYS A 30 23.193 23.012 18.952 1.00 0.00 N ATOM 434 CA CYS A 30 23.346 23.392 17.543 1.00 0.00 C ATOM 435 C CYS A 30 24.517 22.634 16.924 1.00 0.00 C ATOM 436 O CYS A 30 25.530 22.371 17.578 1.00 0.00 O ATOM 437 CB CYS A 30 23.447 24.902 17.323 1.00 0.00 C ATOM 438 SG CYS A 30 22.378 25.925 18.374 1.00 0.00 S ATOM 0 H CYS A 30 23.822 23.494 19.595 1.00 0.00 H new ATOM 0 HA CYS A 30 22.431 23.101 17.027 1.00 0.00 H new ATOM 0 HB2 CYS A 30 24.481 25.205 17.484 1.00 0.00 H new ATOM 0 HB3 CYS A 30 23.211 25.115 16.280 1.00 0.00 H new ATOM 443 N VAL A 31 24.346 22.241 15.667 1.00 0.00 N ATOM 444 CA VAL A 31 25.051 21.109 15.070 1.00 0.00 C ATOM 445 C VAL A 31 25.593 21.479 13.685 1.00 0.00 C ATOM 446 O VAL A 31 24.824 21.982 12.860 1.00 0.00 O ATOM 447 CB VAL A 31 24.124 19.873 14.960 1.00 0.00 C ATOM 448 CG1 VAL A 31 24.987 18.624 15.128 1.00 0.00 C ATOM 449 CG2 VAL A 31 22.998 19.784 16.006 1.00 0.00 C ATOM 0 H VAL A 31 23.705 22.705 15.023 1.00 0.00 H new ATOM 0 HA VAL A 31 25.888 20.858 15.721 1.00 0.00 H new ATOM 0 HB VAL A 31 23.636 19.961 13.989 1.00 0.00 H new ATOM 0 HG11 VAL A 31 24.360 17.736 15.055 1.00 0.00 H new ATOM 0 HG12 VAL A 31 25.745 18.598 14.346 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.473 18.646 16.104 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.412 18.881 15.834 1.00 0.00 H new ATOM 0 HG22 VAL A 31 23.432 19.751 17.005 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.352 20.657 15.920 1.00 0.00 H new ATOM 459 N PRO A 32 26.872 21.212 13.375 1.00 0.00 N ATOM 460 CA PRO A 32 27.382 21.320 12.015 1.00 0.00 C ATOM 461 C PRO A 32 26.872 20.121 11.209 1.00 0.00 C ATOM 462 O PRO A 32 27.475 19.040 11.203 1.00 0.00 O ATOM 463 CB PRO A 32 28.906 21.408 12.128 1.00 0.00 C ATOM 464 CG PRO A 32 29.240 20.951 13.549 1.00 0.00 C ATOM 465 CD PRO A 32 27.917 20.781 14.288 1.00 0.00 C ATOM 0 HA PRO A 32 27.036 22.205 11.482 1.00 0.00 H new ATOM 0 HB2 PRO A 32 29.391 20.772 11.388 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.254 22.426 11.952 1.00 0.00 H new ATOM 0 HG2 PRO A 32 29.795 20.013 13.532 1.00 0.00 H new ATOM 0 HG3 PRO A 32 29.870 21.685 14.051 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.769 19.742 14.583 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.904 21.377 15.201 1.00 0.00 H new ATOM 473 N TYR A 33 25.706 20.316 10.587 1.00 0.00 N ATOM 474 CA TYR A 33 25.036 19.330 9.718 1.00 0.00 C ATOM 475 C TYR A 33 25.853 18.976 8.460 1.00 0.00 C ATOM 476 O TYR A 33 25.618 17.873 7.902 1.00 0.00 O ATOM 477 CB TYR A 33 23.625 19.816 9.362 1.00 0.00 C ATOM 478 CG TYR A 33 23.586 21.042 8.475 1.00 0.00 C ATOM 479 CD1 TYR A 33 23.761 20.901 7.085 1.00 0.00 C ATOM 480 CD2 TYR A 33 23.434 22.322 9.044 1.00 0.00 C ATOM 481 CE1 TYR A 33 23.845 22.041 6.267 1.00 0.00 C ATOM 482 CE2 TYR A 33 23.517 23.472 8.227 1.00 0.00 C ATOM 483 CZ TYR A 33 23.744 23.326 6.837 1.00 0.00 C ATOM 484 OH TYR A 33 23.921 24.403 6.028 1.00 0.00 O ATOM 485 OXT TYR A 33 26.706 19.784 8.018 1.00 0.00 O ATOM 0 H TYR A 33 25.183 21.187 10.673 1.00 0.00 H new ATOM 0 HA TYR A 33 24.957 18.401 10.283 1.00 0.00 H new ATOM 0 HB2 TYR A 33 23.091 19.007 8.864 1.00 0.00 H new ATOM 0 HB3 TYR A 33 23.086 20.034 10.284 1.00 0.00 H new ATOM 0 HD1 TYR A 33 23.831 19.916 6.647 1.00 0.00 H new ATOM 0 HD2 TYR A 33 23.254 22.424 10.104 1.00 0.00 H new ATOM 0 HE1 TYR A 33 23.987 21.932 5.202 1.00 0.00 H new ATOM 0 HE2 TYR A 33 23.408 24.455 8.660 1.00 0.00 H new ATOM 0 HH TYR A 33 23.823 25.225 6.552 1.00 0.00 H new TER 495 TYR A 33