USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 241 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 LYS N :NH3+ -158:sc= 0 (180deg=-0.416) USER MOD Single : A 1 LYS NZ :NH3+ -133:sc= 0 (180deg=-0.213) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.624 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -2.19 K(o=-2.2,f=-10!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -58:sc= 0.479 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.00418 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 13.004 -9.275 0.889 1.00 0.00 N ATOM 2 CA LYS A 1 12.096 -8.102 0.742 1.00 0.00 C ATOM 3 C LYS A 1 11.440 -8.111 -0.647 1.00 0.00 C ATOM 4 O LYS A 1 12.020 -7.630 -1.600 1.00 0.00 O ATOM 5 CB LYS A 1 13.000 -6.879 0.898 1.00 0.00 C ATOM 6 CG LYS A 1 13.610 -6.871 2.302 1.00 0.00 C ATOM 7 CD LYS A 1 13.997 -5.440 2.682 1.00 0.00 C ATOM 8 CE LYS A 1 14.728 -5.450 4.026 1.00 0.00 C ATOM 9 NZ LYS A 1 16.123 -5.859 3.702 1.00 0.00 N ATOM 0 H1 LYS A 1 13.147 -9.479 1.899 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.579 -10.103 0.425 1.00 0.00 H new ATOM 0 H3 LYS A 1 13.920 -9.062 0.446 1.00 0.00 H new ATOM 0 HA LYS A 1 11.290 -8.110 1.475 1.00 0.00 H new ATOM 0 HB2 LYS A 1 13.790 -6.899 0.147 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.427 -5.967 0.734 1.00 0.00 H new ATOM 0 HG2 LYS A 1 12.896 -7.269 3.023 1.00 0.00 H new ATOM 0 HG3 LYS A 1 14.488 -7.517 2.332 1.00 0.00 H new ATOM 0 HD2 LYS A 1 14.636 -5.008 1.912 1.00 0.00 H new ATOM 0 HD3 LYS A 1 13.106 -4.815 2.745 1.00 0.00 H new ATOM 0 HE2 LYS A 1 14.704 -4.467 4.496 1.00 0.00 H new ATOM 0 HE3 LYS A 1 14.264 -6.148 4.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 16.431 -6.598 4.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 16.160 -6.229 2.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 16.754 -5.036 3.783 1.00 0.00 H new ATOM 25 N PRO A 2 10.245 -8.659 -0.728 1.00 0.00 N ATOM 26 CA PRO A 2 9.534 -8.712 -2.029 1.00 0.00 C ATOM 27 C PRO A 2 9.062 -7.308 -2.447 1.00 0.00 C ATOM 28 O PRO A 2 9.759 -6.612 -3.162 1.00 0.00 O ATOM 29 CB PRO A 2 8.365 -9.661 -1.764 1.00 0.00 C ATOM 30 CG PRO A 2 8.132 -9.598 -0.287 1.00 0.00 C ATOM 31 CD PRO A 2 9.454 -9.267 0.356 1.00 0.00 C ATOM 0 HA PRO A 2 10.160 -9.058 -2.852 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.476 -9.354 -2.316 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.603 -10.676 -2.082 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.386 -8.840 -0.047 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.751 -10.549 0.084 1.00 0.00 H new ATOM 0 HD2 PRO A 2 9.328 -8.578 1.191 1.00 0.00 H new ATOM 0 HD3 PRO A 2 9.939 -10.160 0.750 1.00 0.00 H new ATOM 39 N TYR A 3 7.894 -6.883 -2.018 1.00 0.00 N ATOM 40 CA TYR A 3 7.401 -5.533 -2.403 1.00 0.00 C ATOM 41 C TYR A 3 8.038 -4.451 -1.533 1.00 0.00 C ATOM 42 O TYR A 3 8.715 -4.734 -0.565 1.00 0.00 O ATOM 43 CB TYR A 3 5.895 -5.571 -2.184 1.00 0.00 C ATOM 44 CG TYR A 3 5.259 -4.529 -3.063 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.181 -4.742 -4.442 1.00 0.00 C ATOM 46 CD2 TYR A 3 4.757 -3.351 -2.505 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.599 -3.773 -5.268 1.00 0.00 C ATOM 48 CE2 TYR A 3 4.175 -2.382 -3.328 1.00 0.00 C ATOM 49 CZ TYR A 3 4.095 -2.592 -4.710 1.00 0.00 C ATOM 50 OH TYR A 3 3.521 -1.636 -5.522 1.00 0.00 O ATOM 0 H TYR A 3 7.266 -7.418 -1.418 1.00 0.00 H new ATOM 0 HA TYR A 3 7.657 -5.295 -3.435 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.502 -6.559 -2.423 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.659 -5.379 -1.137 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.570 -5.654 -4.870 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.818 -3.189 -1.439 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.539 -3.936 -6.334 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.787 -1.471 -2.897 1.00 0.00 H new ATOM 0 HH TYR A 3 3.222 -0.880 -4.976 1.00 0.00 H new ATOM 60 N THR A 4 7.821 -3.208 -1.880 1.00 0.00 N ATOM 61 CA THR A 4 8.397 -2.076 -1.089 1.00 0.00 C ATOM 62 C THR A 4 7.900 -0.742 -1.670 1.00 0.00 C ATOM 63 O THR A 4 8.661 0.009 -2.250 1.00 0.00 O ATOM 64 CB THR A 4 9.940 -2.172 -1.216 1.00 0.00 C ATOM 65 OG1 THR A 4 10.307 -3.122 -2.211 1.00 0.00 O ATOM 66 CG2 THR A 4 10.543 -2.584 0.127 1.00 0.00 C ATOM 0 H THR A 4 7.264 -2.925 -2.686 1.00 0.00 H new ATOM 0 HA THR A 4 8.094 -2.128 -0.043 1.00 0.00 H new ATOM 0 HB THR A 4 10.323 -1.194 -1.508 1.00 0.00 H new ATOM 0 HG1 THR A 4 11.284 -3.166 -2.277 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.627 -2.650 0.034 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.288 -1.841 0.883 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.144 -3.554 0.423 1.00 0.00 H new ATOM 74 N ALA A 5 6.622 -0.451 -1.532 1.00 0.00 N ATOM 75 CA ALA A 5 6.056 0.836 -2.085 1.00 0.00 C ATOM 76 C ALA A 5 6.954 2.027 -1.749 1.00 0.00 C ATOM 77 O ALA A 5 7.487 2.116 -0.658 1.00 0.00 O ATOM 78 CB ALA A 5 4.700 1.028 -1.392 1.00 0.00 C ATOM 0 H ALA A 5 5.943 -1.049 -1.060 1.00 0.00 H new ATOM 0 HA ALA A 5 5.974 0.781 -3.171 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.235 1.947 -1.750 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.052 0.181 -1.619 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.848 1.092 -0.314 1.00 0.00 H new ATOM 84 N ARG A 6 7.115 2.947 -2.663 1.00 0.00 N ATOM 85 CA ARG A 6 7.963 4.137 -2.383 1.00 0.00 C ATOM 86 C ARG A 6 7.220 5.081 -1.431 1.00 0.00 C ATOM 87 O ARG A 6 6.958 6.224 -1.756 1.00 0.00 O ATOM 88 CB ARG A 6 8.194 4.802 -3.744 1.00 0.00 C ATOM 89 CG ARG A 6 8.971 3.845 -4.652 1.00 0.00 C ATOM 90 CD ARG A 6 8.887 4.321 -6.108 1.00 0.00 C ATOM 91 NE ARG A 6 10.247 4.845 -6.428 1.00 0.00 N ATOM 92 CZ ARG A 6 10.679 4.937 -7.670 1.00 0.00 C ATOM 93 NH1 ARG A 6 9.926 4.591 -8.689 1.00 0.00 N ATOM 94 NH2 ARG A 6 11.882 5.391 -7.893 1.00 0.00 N ATOM 0 H ARG A 6 6.694 2.924 -3.592 1.00 0.00 H new ATOM 0 HA ARG A 6 8.908 3.876 -1.907 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.239 5.060 -4.202 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.749 5.732 -3.617 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.013 3.796 -4.336 1.00 0.00 H new ATOM 0 HG3 ARG A 6 8.564 2.837 -4.566 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.613 3.503 -6.774 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.129 5.095 -6.226 1.00 0.00 H new ATOM 0 HE ARG A 6 10.858 5.140 -5.666 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.981 4.241 -8.529 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.286 4.673 -9.640 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.475 5.669 -7.111 1.00 0.00 H new ATOM 0 HH22 ARG A 6 12.229 5.467 -8.849 1.00 0.00 H new ATOM 108 N ILE A 7 6.864 4.601 -0.263 1.00 0.00 N ATOM 109 CA ILE A 7 6.123 5.446 0.707 1.00 0.00 C ATOM 110 C ILE A 7 6.789 5.413 2.086 1.00 0.00 C ATOM 111 O ILE A 7 6.856 6.416 2.773 1.00 0.00 O ATOM 112 CB ILE A 7 4.720 4.834 0.765 1.00 0.00 C ATOM 113 CG1 ILE A 7 3.844 5.652 1.725 1.00 0.00 C ATOM 114 CG2 ILE A 7 4.784 3.379 1.236 1.00 0.00 C ATOM 115 CD1 ILE A 7 2.409 5.107 1.729 1.00 0.00 C ATOM 0 H ILE A 7 7.060 3.652 0.056 1.00 0.00 H new ATOM 0 HA ILE A 7 6.104 6.493 0.406 1.00 0.00 H new ATOM 0 HB ILE A 7 4.287 4.854 -0.235 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.259 5.611 2.732 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.842 6.700 1.424 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.777 2.963 1.270 1.00 0.00 H new ATOM 0 HG22 ILE A 7 5.393 2.799 0.543 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.228 3.338 2.231 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.798 5.696 2.414 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.992 5.172 0.724 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.416 4.066 2.052 1.00 0.00 H new ATOM 127 N LYS A 8 7.247 4.263 2.507 1.00 0.00 N ATOM 128 CA LYS A 8 7.870 4.155 3.860 1.00 0.00 C ATOM 129 C LYS A 8 8.813 2.949 3.966 1.00 0.00 C ATOM 130 O LYS A 8 9.237 2.599 5.052 1.00 0.00 O ATOM 131 CB LYS A 8 6.672 3.943 4.785 1.00 0.00 C ATOM 132 CG LYS A 8 7.133 3.931 6.251 1.00 0.00 C ATOM 133 CD LYS A 8 6.851 2.560 6.877 1.00 0.00 C ATOM 134 CE LYS A 8 5.394 2.497 7.357 1.00 0.00 C ATOM 135 NZ LYS A 8 5.477 2.262 8.826 1.00 0.00 N ATOM 0 H LYS A 8 7.217 3.394 1.973 1.00 0.00 H new ATOM 0 HA LYS A 8 8.473 5.031 4.098 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.940 4.736 4.632 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.178 3.002 4.543 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.198 4.154 6.308 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.614 4.709 6.811 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.038 1.772 6.148 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.527 2.386 7.714 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.866 3.425 7.136 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.850 1.694 6.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.518 2.208 9.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.978 1.369 9.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.993 3.046 9.274 1.00 0.00 H new ATOM 149 N GLY A 9 9.120 2.286 2.874 1.00 0.00 N ATOM 150 CA GLY A 9 9.998 1.084 2.958 1.00 0.00 C ATOM 151 C GLY A 9 9.289 0.030 3.815 1.00 0.00 C ATOM 152 O GLY A 9 9.918 -0.830 4.403 1.00 0.00 O ATOM 0 H GLY A 9 8.800 2.527 1.936 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.200 0.691 1.962 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.960 1.346 3.398 1.00 0.00 H new ATOM 156 N ARG A 10 7.976 0.101 3.894 1.00 0.00 N ATOM 157 CA ARG A 10 7.219 -0.881 4.716 1.00 0.00 C ATOM 158 C ARG A 10 7.470 -2.309 4.184 1.00 0.00 C ATOM 159 O ARG A 10 7.340 -3.271 4.913 1.00 0.00 O ATOM 160 CB ARG A 10 5.726 -0.432 4.613 1.00 0.00 C ATOM 161 CG ARG A 10 4.765 -1.633 4.623 1.00 0.00 C ATOM 162 CD ARG A 10 3.426 -1.211 5.233 1.00 0.00 C ATOM 163 NE ARG A 10 3.576 -1.447 6.705 1.00 0.00 N ATOM 164 CZ ARG A 10 2.530 -1.458 7.508 1.00 0.00 C ATOM 165 NH1 ARG A 10 1.313 -1.262 7.056 1.00 0.00 N ATOM 166 NH2 ARG A 10 2.710 -1.668 8.783 1.00 0.00 N ATOM 0 H ARG A 10 7.404 0.800 3.421 1.00 0.00 H new ATOM 0 HA ARG A 10 7.527 -0.906 5.761 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.488 0.231 5.445 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.581 0.141 3.697 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.615 -2.000 3.608 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.196 -2.453 5.198 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.209 -0.164 5.022 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.604 -1.796 4.822 1.00 0.00 H new ATOM 0 HE ARG A 10 4.506 -1.602 7.094 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.159 -1.096 6.061 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.522 -1.276 7.699 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.651 -1.821 9.147 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.910 -1.679 9.416 1.00 0.00 H new ATOM 180 N THR A 11 7.819 -2.437 2.914 1.00 0.00 N ATOM 181 CA THR A 11 8.089 -3.781 2.262 1.00 0.00 C ATOM 182 C THR A 11 6.778 -4.480 1.845 1.00 0.00 C ATOM 183 O THR A 11 6.712 -5.117 0.816 1.00 0.00 O ATOM 184 CB THR A 11 8.961 -4.616 3.247 1.00 0.00 C ATOM 185 OG1 THR A 11 10.021 -5.223 2.523 1.00 0.00 O ATOM 186 CG2 THR A 11 8.145 -5.710 3.949 1.00 0.00 C ATOM 0 H THR A 11 7.932 -1.644 2.283 1.00 0.00 H new ATOM 0 HA THR A 11 8.640 -3.659 1.330 1.00 0.00 H new ATOM 0 HB THR A 11 9.346 -3.941 4.011 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.576 -5.749 3.135 1.00 0.00 H new ATOM 0 HG21 THR A 11 8.791 -6.268 4.626 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.334 -5.252 4.516 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.729 -6.388 3.204 1.00 0.00 H new ATOM 194 N PHE A 12 5.738 -4.321 2.615 1.00 0.00 N ATOM 195 CA PHE A 12 4.406 -4.912 2.284 1.00 0.00 C ATOM 196 C PHE A 12 4.479 -6.422 2.048 1.00 0.00 C ATOM 197 O PHE A 12 5.072 -6.892 1.097 1.00 0.00 O ATOM 198 CB PHE A 12 3.982 -4.177 1.019 1.00 0.00 C ATOM 199 CG PHE A 12 3.928 -2.707 1.316 1.00 0.00 C ATOM 200 CD1 PHE A 12 5.078 -1.923 1.164 1.00 0.00 C ATOM 201 CD2 PHE A 12 2.744 -2.136 1.764 1.00 0.00 C ATOM 202 CE1 PHE A 12 5.034 -0.558 1.458 1.00 0.00 C ATOM 203 CE2 PHE A 12 2.696 -0.777 2.059 1.00 0.00 C ATOM 204 CZ PHE A 12 3.844 0.015 1.906 1.00 0.00 C ATOM 0 H PHE A 12 5.755 -3.791 3.486 1.00 0.00 H new ATOM 0 HA PHE A 12 3.697 -4.795 3.103 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.688 -4.374 0.212 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.007 -4.532 0.684 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.998 -2.373 0.820 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.861 -2.746 1.883 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.918 0.051 1.339 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.775 -0.332 2.406 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.806 1.070 2.135 1.00 0.00 H new ATOM 214 N SER A 13 3.846 -7.185 2.905 1.00 0.00 N ATOM 215 CA SER A 13 3.846 -8.672 2.735 1.00 0.00 C ATOM 216 C SER A 13 3.262 -9.039 1.366 1.00 0.00 C ATOM 217 O SER A 13 3.590 -10.062 0.796 1.00 0.00 O ATOM 218 CB SER A 13 2.956 -9.210 3.856 1.00 0.00 C ATOM 219 OG SER A 13 3.764 -9.546 4.977 1.00 0.00 O ATOM 0 H SER A 13 3.329 -6.843 3.715 1.00 0.00 H new ATOM 0 HA SER A 13 4.851 -9.092 2.783 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.215 -8.462 4.138 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.408 -10.087 3.512 1.00 0.00 H new ATOM 0 HG SER A 13 3.196 -9.890 5.698 1.00 0.00 H new ATOM 225 N ASN A 14 2.404 -8.201 0.835 1.00 0.00 N ATOM 226 CA ASN A 14 1.803 -8.487 -0.500 1.00 0.00 C ATOM 227 C ASN A 14 1.273 -7.200 -1.138 1.00 0.00 C ATOM 228 O ASN A 14 0.949 -6.246 -0.457 1.00 0.00 O ATOM 229 CB ASN A 14 0.664 -9.478 -0.231 1.00 0.00 C ATOM 230 CG ASN A 14 -0.344 -8.866 0.749 1.00 0.00 C ATOM 231 OD1 ASN A 14 -0.849 -7.785 0.523 1.00 0.00 O ATOM 232 ND2 ASN A 14 -0.657 -9.520 1.834 1.00 0.00 N ATOM 0 H ASN A 14 2.096 -7.332 1.271 1.00 0.00 H new ATOM 0 HA ASN A 14 2.534 -8.898 -1.196 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.165 -9.734 -1.166 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.066 -10.404 0.179 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.327 -9.123 2.493 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.232 -10.428 2.023 1.00 0.00 H new ATOM 239 N GLU A 15 1.191 -7.170 -2.448 1.00 0.00 N ATOM 240 CA GLU A 15 0.687 -5.945 -3.147 1.00 0.00 C ATOM 241 C GLU A 15 -0.707 -5.576 -2.642 1.00 0.00 C ATOM 242 O GLU A 15 -1.091 -4.422 -2.632 1.00 0.00 O ATOM 243 CB GLU A 15 0.648 -6.311 -4.635 1.00 0.00 C ATOM 244 CG GLU A 15 0.170 -5.106 -5.450 1.00 0.00 C ATOM 245 CD GLU A 15 0.398 -5.373 -6.939 1.00 0.00 C ATOM 246 OE1 GLU A 15 1.468 -5.853 -7.277 1.00 0.00 O ATOM 247 OE2 GLU A 15 -0.501 -5.094 -7.715 1.00 0.00 O ATOM 0 H GLU A 15 1.451 -7.941 -3.063 1.00 0.00 H new ATOM 0 HA GLU A 15 1.325 -5.080 -2.963 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.639 -6.619 -4.970 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.020 -7.158 -4.794 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.888 -4.922 -5.261 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.709 -4.210 -5.144 1.00 0.00 H new ATOM 254 N LYS A 16 -1.455 -6.549 -2.211 1.00 0.00 N ATOM 255 CA LYS A 16 -2.822 -6.273 -1.686 1.00 0.00 C ATOM 256 C LYS A 16 -2.736 -5.357 -0.459 1.00 0.00 C ATOM 257 O LYS A 16 -3.686 -4.681 -0.112 1.00 0.00 O ATOM 258 CB LYS A 16 -3.399 -7.633 -1.307 1.00 0.00 C ATOM 259 CG LYS A 16 -4.910 -7.631 -1.547 1.00 0.00 C ATOM 260 CD LYS A 16 -5.621 -7.053 -0.321 1.00 0.00 C ATOM 261 CE LYS A 16 -7.100 -7.448 -0.350 1.00 0.00 C ATOM 262 NZ LYS A 16 -7.834 -6.223 0.074 1.00 0.00 N ATOM 0 H LYS A 16 -1.178 -7.531 -2.199 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.449 -5.767 -2.420 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.927 -8.418 -1.898 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.187 -7.851 -0.260 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.148 -7.039 -2.431 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.260 -8.645 -1.739 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.153 -7.423 0.591 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.524 -5.967 -0.311 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.404 -7.765 -1.347 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.299 -8.281 0.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.856 -6.415 0.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.529 -5.949 1.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.630 -5.449 -0.590 1.00 0.00 H new ATOM 276 N GLU A 17 -1.594 -5.323 0.191 1.00 0.00 N ATOM 277 CA GLU A 17 -1.431 -4.443 1.383 1.00 0.00 C ATOM 278 C GLU A 17 -1.335 -2.986 0.938 1.00 0.00 C ATOM 279 O GLU A 17 -1.645 -2.081 1.691 1.00 0.00 O ATOM 280 CB GLU A 17 -0.110 -4.877 2.021 1.00 0.00 C ATOM 281 CG GLU A 17 -0.221 -4.791 3.543 1.00 0.00 C ATOM 282 CD GLU A 17 0.593 -5.919 4.180 1.00 0.00 C ATOM 283 OE1 GLU A 17 1.784 -5.730 4.367 1.00 0.00 O ATOM 284 OE2 GLU A 17 0.013 -6.951 4.470 1.00 0.00 O ATOM 0 H GLU A 17 -0.770 -5.870 -0.057 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.269 -4.526 2.075 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.132 -5.897 1.721 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.702 -4.240 1.669 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.144 -3.824 3.891 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.265 -4.866 3.847 1.00 0.00 H new ATOM 291 N LEU A 18 -0.906 -2.754 -0.279 1.00 0.00 N ATOM 292 CA LEU A 18 -0.790 -1.354 -0.763 1.00 0.00 C ATOM 293 C LEU A 18 -2.182 -0.775 -0.943 1.00 0.00 C ATOM 294 O LEU A 18 -2.463 0.296 -0.487 1.00 0.00 O ATOM 295 CB LEU A 18 -0.061 -1.419 -2.112 1.00 0.00 C ATOM 296 CG LEU A 18 1.429 -1.066 -1.961 1.00 0.00 C ATOM 297 CD1 LEU A 18 1.619 0.293 -1.254 1.00 0.00 C ATOM 298 CD2 LEU A 18 2.121 -2.167 -1.165 1.00 0.00 C ATOM 0 H LEU A 18 -0.634 -3.472 -0.950 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.246 -0.723 -0.060 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.159 -2.420 -2.533 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.530 -0.731 -2.815 1.00 0.00 H new ATOM 0 HG LEU A 18 1.870 -0.986 -2.955 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.683 0.511 -1.164 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.136 1.077 -1.837 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.172 0.252 -0.261 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.178 -1.925 -1.053 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.661 -2.248 -0.180 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.020 -3.116 -1.692 1.00 0.00 H new ATOM 310 N ARG A 19 -3.065 -1.487 -1.598 1.00 0.00 N ATOM 311 CA ARG A 19 -4.462 -0.968 -1.807 1.00 0.00 C ATOM 312 C ARG A 19 -5.031 -0.396 -0.497 1.00 0.00 C ATOM 313 O ARG A 19 -5.817 0.531 -0.495 1.00 0.00 O ATOM 314 CB ARG A 19 -5.283 -2.189 -2.254 1.00 0.00 C ATOM 315 CG ARG A 19 -4.695 -2.841 -3.522 1.00 0.00 C ATOM 316 CD ARG A 19 -4.377 -1.780 -4.579 1.00 0.00 C ATOM 317 NE ARG A 19 -4.804 -2.382 -5.880 1.00 0.00 N ATOM 318 CZ ARG A 19 -4.100 -3.336 -6.461 1.00 0.00 C ATOM 319 NH1 ARG A 19 -2.993 -3.797 -5.924 1.00 0.00 N ATOM 320 NH2 ARG A 19 -4.513 -3.831 -7.596 1.00 0.00 N ATOM 0 H ARG A 19 -2.883 -2.407 -1.999 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.488 -0.163 -2.541 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.312 -2.922 -1.448 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.312 -1.885 -2.445 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.789 -3.391 -3.267 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.403 -3.564 -3.927 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.913 -0.852 -4.380 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.314 -1.538 -4.587 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.657 -2.048 -6.328 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.659 -3.417 -5.038 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.467 -4.535 -6.393 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.370 -3.480 -8.024 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.979 -4.568 -8.055 1.00 0.00 H new ATOM 334 N ASP A 20 -4.592 -0.933 0.607 1.00 0.00 N ATOM 335 CA ASP A 20 -5.045 -0.424 1.935 1.00 0.00 C ATOM 336 C ASP A 20 -4.114 0.703 2.372 1.00 0.00 C ATOM 337 O ASP A 20 -4.545 1.707 2.909 1.00 0.00 O ATOM 338 CB ASP A 20 -4.937 -1.621 2.879 1.00 0.00 C ATOM 339 CG ASP A 20 -6.181 -2.498 2.735 1.00 0.00 C ATOM 340 OD1 ASP A 20 -6.392 -3.020 1.653 1.00 0.00 O ATOM 341 OD2 ASP A 20 -6.901 -2.634 3.710 1.00 0.00 O ATOM 0 H ASP A 20 -3.933 -1.710 0.648 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.060 -0.026 1.920 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.042 -2.200 2.649 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.838 -1.278 3.909 1.00 0.00 H new ATOM 346 N PHE A 21 -2.842 0.554 2.115 1.00 0.00 N ATOM 347 CA PHE A 21 -1.870 1.626 2.476 1.00 0.00 C ATOM 348 C PHE A 21 -2.087 2.807 1.533 1.00 0.00 C ATOM 349 O PHE A 21 -2.281 3.933 1.945 1.00 0.00 O ATOM 350 CB PHE A 21 -0.487 1.004 2.251 1.00 0.00 C ATOM 351 CG PHE A 21 0.499 1.583 3.244 1.00 0.00 C ATOM 352 CD1 PHE A 21 0.184 1.630 4.612 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.724 2.080 2.795 1.00 0.00 C ATOM 354 CE1 PHE A 21 1.096 2.169 5.523 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.636 2.622 3.711 1.00 0.00 C ATOM 356 CZ PHE A 21 2.321 2.666 5.074 1.00 0.00 C ATOM 0 H PHE A 21 -2.433 -0.267 1.669 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.980 1.983 3.500 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.541 -0.079 2.366 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.150 1.200 1.233 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.765 1.249 4.960 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.968 2.047 1.744 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.853 2.201 6.575 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.584 3.007 3.364 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.025 3.084 5.778 1.00 0.00 H new ATOM 366 N LEU A 22 -2.089 2.524 0.260 1.00 0.00 N ATOM 367 CA LEU A 22 -2.327 3.559 -0.786 1.00 0.00 C ATOM 368 C LEU A 22 -3.568 4.394 -0.434 1.00 0.00 C ATOM 369 O LEU A 22 -3.668 5.552 -0.791 1.00 0.00 O ATOM 370 CB LEU A 22 -2.557 2.750 -2.068 1.00 0.00 C ATOM 371 CG LEU A 22 -1.269 2.027 -2.493 1.00 0.00 C ATOM 372 CD1 LEU A 22 -1.542 1.292 -3.803 1.00 0.00 C ATOM 373 CD2 LEU A 22 -0.106 3.023 -2.681 1.00 0.00 C ATOM 0 H LEU A 22 -1.930 1.587 -0.110 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.500 4.262 -0.884 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.352 2.022 -1.907 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.889 3.413 -2.867 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.977 1.323 -1.713 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.639 0.771 -4.123 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.344 0.569 -3.654 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.837 2.010 -4.568 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.791 2.482 -2.981 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.368 3.747 -3.452 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.082 3.544 -1.742 1.00 0.00 H new ATOM 385 N GLU A 23 -4.499 3.817 0.295 1.00 0.00 N ATOM 386 CA GLU A 23 -5.716 4.586 0.707 1.00 0.00 C ATOM 387 C GLU A 23 -5.267 5.776 1.553 1.00 0.00 C ATOM 388 O GLU A 23 -5.694 6.899 1.356 1.00 0.00 O ATOM 389 CB GLU A 23 -6.549 3.609 1.537 1.00 0.00 C ATOM 390 CG GLU A 23 -7.946 4.190 1.765 1.00 0.00 C ATOM 391 CD GLU A 23 -8.885 3.710 0.657 1.00 0.00 C ATOM 392 OE1 GLU A 23 -8.944 4.369 -0.368 1.00 0.00 O ATOM 393 OE2 GLU A 23 -9.529 2.693 0.851 1.00 0.00 O ATOM 0 H GLU A 23 -4.467 2.851 0.620 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.292 4.969 -0.135 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.622 2.650 1.023 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.062 3.422 2.494 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -8.326 3.880 2.738 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.902 5.279 1.772 1.00 0.00 H new ATOM 400 N THR A 24 -4.361 5.531 2.465 1.00 0.00 N ATOM 401 CA THR A 24 -3.811 6.637 3.307 1.00 0.00 C ATOM 402 C THR A 24 -2.489 7.095 2.680 1.00 0.00 C ATOM 403 O THR A 24 -1.463 7.176 3.326 1.00 0.00 O ATOM 404 CB THR A 24 -3.590 6.033 4.702 1.00 0.00 C ATOM 405 OG1 THR A 24 -3.028 7.018 5.556 1.00 0.00 O ATOM 406 CG2 THR A 24 -2.642 4.831 4.620 1.00 0.00 C ATOM 0 H THR A 24 -3.976 4.607 2.664 1.00 0.00 H new ATOM 0 HA THR A 24 -4.472 7.501 3.373 1.00 0.00 H new ATOM 0 HB THR A 24 -4.549 5.699 5.099 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.188 7.345 5.170 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.496 4.414 5.617 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.074 4.071 3.969 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.682 5.152 4.216 1.00 0.00 H new ATOM 414 N PHE A 25 -2.523 7.350 1.402 1.00 0.00 N ATOM 415 CA PHE A 25 -1.302 7.760 0.649 1.00 0.00 C ATOM 416 C PHE A 25 -1.613 8.993 -0.195 1.00 0.00 C ATOM 417 O PHE A 25 -0.893 9.974 -0.180 1.00 0.00 O ATOM 418 CB PHE A 25 -1.041 6.536 -0.230 1.00 0.00 C ATOM 419 CG PHE A 25 0.384 6.455 -0.733 1.00 0.00 C ATOM 420 CD1 PHE A 25 1.109 7.604 -1.066 1.00 0.00 C ATOM 421 CD2 PHE A 25 0.955 5.193 -0.927 1.00 0.00 C ATOM 422 CE1 PHE A 25 2.407 7.486 -1.582 1.00 0.00 C ATOM 423 CE2 PHE A 25 2.234 5.070 -1.452 1.00 0.00 C ATOM 424 CZ PHE A 25 2.967 6.217 -1.781 1.00 0.00 C ATOM 0 H PHE A 25 -3.367 7.290 0.833 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.449 8.028 1.273 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -1.271 5.634 0.337 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -1.720 6.558 -1.083 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.669 8.580 -0.926 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.396 4.307 -0.666 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.975 8.372 -1.826 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.663 4.091 -1.607 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.963 6.124 -2.188 1.00 0.00 H new ATOM 434 N THR A 26 -2.683 8.938 -0.927 1.00 0.00 N ATOM 435 CA THR A 26 -3.075 10.092 -1.790 1.00 0.00 C ATOM 436 C THR A 26 -4.484 10.581 -1.435 1.00 0.00 C ATOM 437 O THR A 26 -5.160 11.181 -2.248 1.00 0.00 O ATOM 438 CB THR A 26 -3.043 9.545 -3.219 1.00 0.00 C ATOM 439 OG1 THR A 26 -3.718 8.294 -3.264 1.00 0.00 O ATOM 440 CG2 THR A 26 -1.591 9.366 -3.667 1.00 0.00 C ATOM 0 H THR A 26 -3.313 8.137 -0.969 1.00 0.00 H new ATOM 0 HA THR A 26 -2.408 10.944 -1.660 1.00 0.00 H new ATOM 0 HB THR A 26 -3.541 10.247 -3.888 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.699 7.945 -4.179 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.570 8.976 -4.685 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.079 10.328 -3.636 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.088 8.666 -3.000 1.00 0.00 H new ATOM 448 N GLY A 27 -4.928 10.331 -0.227 1.00 0.00 N ATOM 449 CA GLY A 27 -6.291 10.783 0.185 1.00 0.00 C ATOM 450 C GLY A 27 -7.345 10.114 -0.700 1.00 0.00 C ATOM 451 O GLY A 27 -8.325 10.726 -1.081 1.00 0.00 O ATOM 0 H GLY A 27 -4.403 9.832 0.492 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -6.467 10.532 1.231 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.366 11.867 0.101 1.00 0.00 H new ATOM 455 N ARG A 28 -7.149 8.861 -1.026 1.00 0.00 N ATOM 456 CA ARG A 28 -8.136 8.141 -1.885 1.00 0.00 C ATOM 457 C ARG A 28 -9.227 7.505 -1.019 1.00 0.00 C ATOM 458 O ARG A 28 -8.879 6.887 -0.026 1.00 0.00 O ATOM 459 CB ARG A 28 -7.324 7.064 -2.603 1.00 0.00 C ATOM 460 CG ARG A 28 -8.168 6.442 -3.719 1.00 0.00 C ATOM 461 CD ARG A 28 -8.819 5.150 -3.214 1.00 0.00 C ATOM 462 NE ARG A 28 -9.287 4.443 -4.448 1.00 0.00 N ATOM 463 CZ ARG A 28 -9.529 3.147 -4.448 1.00 0.00 C ATOM 464 NH1 ARG A 28 -9.388 2.419 -3.363 1.00 0.00 N ATOM 465 NH2 ARG A 28 -9.924 2.573 -5.552 1.00 0.00 N ATOM 466 OXT ARG A 28 -10.388 7.645 -1.365 1.00 0.00 O ATOM 0 H ARG A 28 -6.346 8.305 -0.733 1.00 0.00 H new ATOM 0 HA ARG A 28 -8.638 8.808 -2.586 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.415 7.497 -3.020 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.015 6.295 -1.895 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.935 7.145 -4.043 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.543 6.231 -4.587 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.107 4.541 -2.657 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.650 5.364 -2.542 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.422 4.976 -5.307 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.084 2.855 -2.492 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.582 1.418 -3.392 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.042 3.126 -6.401 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -10.115 1.571 -5.566 1.00 0.00 H new TER 480 ARG A 28