USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 195 hydrogens (2 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+ -117:sc= -0.0132 (180deg=-0.136) USER MOD Single : A 2 LYS NZ :NH3+ 154:sc=-8.28e-05 (180deg=-0.549) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0318) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0478) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.775 -7.522 -6.180 1.00 0.00 N ATOM 2 CA ALA A 1 11.898 -8.557 -6.787 1.00 0.00 C ATOM 3 C ALA A 1 10.823 -9.008 -5.804 1.00 0.00 C ATOM 4 O ALA A 1 9.634 -9.001 -6.123 1.00 0.00 O ATOM 5 CB ALA A 1 12.726 -9.747 -7.246 1.00 0.00 C ATOM 0 H1 ALA A 1 12.682 -6.633 -6.711 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.494 -7.365 -5.191 1.00 0.00 H new ATOM 0 H3 ALA A 1 13.764 -7.843 -6.212 1.00 0.00 H new ATOM 0 HA ALA A 1 11.403 -8.117 -7.653 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.071 -10.497 -7.689 1.00 0.00 H new ATOM 0 HB2 ALA A 1 13.455 -9.419 -7.987 1.00 0.00 H new ATOM 0 HB3 ALA A 1 13.247 -10.179 -6.392 1.00 0.00 H new ATOM 13 N LYS A 2 11.249 -9.401 -4.607 1.00 0.00 N ATOM 14 CA LYS A 2 10.321 -9.855 -3.578 1.00 0.00 C ATOM 15 C LYS A 2 10.038 -8.745 -2.571 1.00 0.00 C ATOM 16 O LYS A 2 9.829 -9.006 -1.386 1.00 0.00 O ATOM 17 CB LYS A 2 10.885 -11.081 -2.858 1.00 0.00 C ATOM 18 CG LYS A 2 9.818 -11.951 -2.212 1.00 0.00 C ATOM 19 CD LYS A 2 10.347 -13.340 -1.897 1.00 0.00 C ATOM 20 CE LYS A 2 10.241 -14.263 -3.101 1.00 0.00 C ATOM 21 NZ LYS A 2 11.536 -14.383 -3.825 1.00 0.00 N ATOM 0 H LYS A 2 12.230 -9.414 -4.327 1.00 0.00 H new ATOM 0 HA LYS A 2 9.384 -10.127 -4.064 1.00 0.00 H new ATOM 0 HB2 LYS A 2 11.450 -11.682 -3.570 1.00 0.00 H new ATOM 0 HB3 LYS A 2 11.586 -10.751 -2.092 1.00 0.00 H new ATOM 0 HG2 LYS A 2 9.467 -11.478 -1.295 1.00 0.00 H new ATOM 0 HG3 LYS A 2 8.959 -12.030 -2.878 1.00 0.00 H new ATOM 0 HD2 LYS A 2 11.388 -13.271 -1.581 1.00 0.00 H new ATOM 0 HD3 LYS A 2 9.788 -13.763 -1.063 1.00 0.00 H new ATOM 0 HE2 LYS A 2 9.915 -15.250 -2.774 1.00 0.00 H new ATOM 0 HE3 LYS A 2 9.478 -13.885 -3.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 11.570 -15.294 -4.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 11.623 -13.607 -4.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 12.320 -14.333 -3.144 1.00 0.00 H new ATOM 35 N LYS A 3 10.030 -7.506 -3.052 1.00 0.00 N ATOM 36 CA LYS A 3 9.769 -6.355 -2.195 1.00 0.00 C ATOM 37 C LYS A 3 8.481 -5.667 -2.591 1.00 0.00 C ATOM 38 O LYS A 3 8.353 -4.447 -2.487 1.00 0.00 O ATOM 39 CB LYS A 3 10.937 -5.368 -2.245 1.00 0.00 C ATOM 40 CG LYS A 3 11.282 -4.906 -3.651 1.00 0.00 C ATOM 41 CD LYS A 3 12.602 -4.150 -3.682 1.00 0.00 C ATOM 42 CE LYS A 3 12.385 -2.647 -3.775 1.00 0.00 C ATOM 43 NZ LYS A 3 13.180 -2.038 -4.877 1.00 0.00 N ATOM 0 H LYS A 3 10.201 -7.273 -4.030 1.00 0.00 H new ATOM 0 HA LYS A 3 9.663 -6.715 -1.172 1.00 0.00 H new ATOM 0 HB2 LYS A 3 10.693 -4.498 -1.635 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.815 -5.834 -1.799 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.340 -5.769 -4.314 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.486 -4.265 -4.030 1.00 0.00 H new ATOM 0 HD2 LYS A 3 13.175 -4.380 -2.784 1.00 0.00 H new ATOM 0 HD3 LYS A 3 13.194 -4.486 -4.533 1.00 0.00 H new ATOM 0 HE2 LYS A 3 11.326 -2.442 -3.935 1.00 0.00 H new ATOM 0 HE3 LYS A 3 12.660 -2.181 -2.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 13.004 -1.013 -4.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 14.192 -2.211 -4.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 12.900 -2.464 -5.784 1.00 0.00 H new ATOM 57 N VAL A 4 7.501 -6.470 -2.979 1.00 0.00 N ATOM 58 CA VAL A 4 6.188 -5.944 -3.314 1.00 0.00 C ATOM 59 C VAL A 4 5.567 -5.387 -2.040 1.00 0.00 C ATOM 60 O VAL A 4 4.563 -4.677 -2.064 1.00 0.00 O ATOM 61 CB VAL A 4 5.268 -7.026 -3.910 1.00 0.00 C ATOM 62 CG1 VAL A 4 3.980 -6.406 -4.430 1.00 0.00 C ATOM 63 CG2 VAL A 4 5.986 -7.788 -5.013 1.00 0.00 C ATOM 0 H VAL A 4 7.590 -7.482 -3.069 1.00 0.00 H new ATOM 0 HA VAL A 4 6.301 -5.167 -4.070 1.00 0.00 H new ATOM 0 HB VAL A 4 5.010 -7.732 -3.121 1.00 0.00 H new ATOM 0 HG11 VAL A 4 3.343 -7.186 -4.847 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.458 -5.911 -3.611 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.214 -5.676 -5.205 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.321 -8.548 -5.422 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.276 -7.096 -5.804 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.876 -8.267 -4.605 1.00 0.00 H new ATOM 73 N PHE A 5 6.216 -5.723 -0.924 1.00 0.00 N ATOM 74 CA PHE A 5 5.821 -5.292 0.402 1.00 0.00 C ATOM 75 C PHE A 5 5.505 -3.806 0.439 1.00 0.00 C ATOM 76 O PHE A 5 4.704 -3.344 1.252 1.00 0.00 O ATOM 77 CB PHE A 5 6.959 -5.625 1.370 1.00 0.00 C ATOM 78 CG PHE A 5 6.612 -5.410 2.816 1.00 0.00 C ATOM 79 CD1 PHE A 5 5.459 -5.958 3.355 1.00 0.00 C ATOM 80 CD2 PHE A 5 7.439 -4.659 3.635 1.00 0.00 C ATOM 81 CE1 PHE A 5 5.138 -5.762 4.685 1.00 0.00 C ATOM 82 CE2 PHE A 5 7.124 -4.459 4.966 1.00 0.00 C ATOM 83 CZ PHE A 5 5.971 -5.011 5.491 1.00 0.00 C ATOM 0 H PHE A 5 7.047 -6.315 -0.925 1.00 0.00 H new ATOM 0 HA PHE A 5 4.910 -5.814 0.693 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.251 -6.665 1.228 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.826 -5.014 1.120 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.804 -6.545 2.729 1.00 0.00 H new ATOM 0 HD2 PHE A 5 8.341 -4.225 3.229 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.237 -6.195 5.093 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.778 -3.872 5.594 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.722 -4.855 6.530 1.00 0.00 H new ATOM 93 N LYS A 6 6.134 -3.074 -0.454 1.00 0.00 N ATOM 94 CA LYS A 6 5.926 -1.637 -0.551 1.00 0.00 C ATOM 95 C LYS A 6 4.516 -1.347 -1.044 1.00 0.00 C ATOM 96 O LYS A 6 3.871 -0.400 -0.594 1.00 0.00 O ATOM 97 CB LYS A 6 6.955 -1.007 -1.492 1.00 0.00 C ATOM 98 CG LYS A 6 7.478 0.337 -1.011 1.00 0.00 C ATOM 99 CD LYS A 6 8.921 0.557 -1.435 1.00 0.00 C ATOM 100 CE LYS A 6 9.590 1.632 -0.595 1.00 0.00 C ATOM 101 NZ LYS A 6 8.908 2.949 -0.732 1.00 0.00 N ATOM 0 H LYS A 6 6.799 -3.449 -1.130 1.00 0.00 H new ATOM 0 HA LYS A 6 6.052 -1.200 0.439 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.794 -1.693 -1.610 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.505 -0.881 -2.477 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.854 1.136 -1.412 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.405 0.390 0.075 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.475 -0.377 -1.341 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.953 0.843 -2.486 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.587 1.329 0.452 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.633 1.730 -0.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.470 3.682 -0.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.813 3.187 -1.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.965 2.898 -0.297 1.00 0.00 H new ATOM 115 N ARG A 7 4.037 -2.182 -1.960 1.00 0.00 N ATOM 116 CA ARG A 7 2.695 -2.027 -2.498 1.00 0.00 C ATOM 117 C ARG A 7 1.668 -2.161 -1.382 1.00 0.00 C ATOM 118 O ARG A 7 0.633 -1.496 -1.392 1.00 0.00 O ATOM 119 CB ARG A 7 2.429 -3.071 -3.585 1.00 0.00 C ATOM 120 CG ARG A 7 2.224 -2.472 -4.967 1.00 0.00 C ATOM 121 CD ARG A 7 1.383 -3.383 -5.848 1.00 0.00 C ATOM 122 NE ARG A 7 1.759 -3.284 -7.256 1.00 0.00 N ATOM 123 CZ ARG A 7 1.450 -4.199 -8.171 1.00 0.00 C ATOM 124 NH1 ARG A 7 0.762 -5.283 -7.831 1.00 0.00 N ATOM 125 NH2 ARG A 7 1.829 -4.031 -9.431 1.00 0.00 N ATOM 0 H ARG A 7 4.558 -2.970 -2.343 1.00 0.00 H new ATOM 0 HA ARG A 7 2.611 -1.035 -2.942 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.267 -3.768 -3.621 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.545 -3.649 -3.314 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.737 -1.501 -4.876 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.192 -2.300 -5.438 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.496 -4.415 -5.515 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.330 -3.125 -5.735 1.00 0.00 H new ATOM 0 HE ARG A 7 2.289 -2.466 -7.555 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.467 -5.418 -6.864 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.528 -5.981 -8.537 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.357 -3.200 -9.698 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.592 -4.732 -10.133 1.00 0.00 H new ATOM 139 N LEU A 8 1.970 -3.020 -0.410 1.00 0.00 N ATOM 140 CA LEU A 8 1.077 -3.229 0.721 1.00 0.00 C ATOM 141 C LEU A 8 0.901 -1.931 1.496 1.00 0.00 C ATOM 142 O LEU A 8 -0.215 -1.559 1.858 1.00 0.00 O ATOM 143 CB LEU A 8 1.619 -4.328 1.638 1.00 0.00 C ATOM 144 CG LEU A 8 0.706 -5.545 1.800 1.00 0.00 C ATOM 145 CD1 LEU A 8 0.844 -6.478 0.608 1.00 0.00 C ATOM 146 CD2 LEU A 8 1.024 -6.279 3.094 1.00 0.00 C ATOM 0 H LEU A 8 2.823 -3.579 -0.385 1.00 0.00 H new ATOM 0 HA LEU A 8 0.105 -3.546 0.343 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.580 -4.663 1.249 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.806 -3.899 2.623 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.326 -5.199 1.845 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.187 -7.338 0.741 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.567 -5.948 -0.303 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.876 -6.819 0.530 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.366 -7.142 3.194 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.061 -6.614 3.077 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.873 -5.608 3.940 1.00 0.00 H new ATOM 158 N GLU A 9 2.008 -1.234 1.731 1.00 0.00 N ATOM 159 CA GLU A 9 1.962 0.034 2.445 1.00 0.00 C ATOM 160 C GLU A 9 1.252 1.078 1.596 1.00 0.00 C ATOM 161 O GLU A 9 0.607 1.987 2.120 1.00 0.00 O ATOM 162 CB GLU A 9 3.374 0.506 2.796 1.00 0.00 C ATOM 163 CG GLU A 9 4.141 -0.469 3.674 1.00 0.00 C ATOM 164 CD GLU A 9 4.841 0.215 4.832 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.642 1.139 4.579 1.00 0.00 O ATOM 166 OE2 GLU A 9 4.588 -0.174 5.992 1.00 0.00 O ATOM 0 H GLU A 9 2.941 -1.524 1.439 1.00 0.00 H new ATOM 0 HA GLU A 9 1.409 -0.106 3.374 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.933 0.669 1.875 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.311 1.468 3.305 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.454 -1.220 4.063 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.879 -0.995 3.068 1.00 0.00 H new ATOM 173 N LYS A 10 1.360 0.929 0.279 1.00 0.00 N ATOM 174 CA LYS A 10 0.711 1.845 -0.644 1.00 0.00 C ATOM 175 C LYS A 10 -0.797 1.645 -0.595 1.00 0.00 C ATOM 176 O LYS A 10 -1.567 2.591 -0.766 1.00 0.00 O ATOM 177 CB LYS A 10 1.226 1.628 -2.068 1.00 0.00 C ATOM 178 CG LYS A 10 0.874 2.758 -3.022 1.00 0.00 C ATOM 179 CD LYS A 10 2.010 3.761 -3.140 1.00 0.00 C ATOM 180 CE LYS A 10 1.802 4.949 -2.215 1.00 0.00 C ATOM 181 NZ LYS A 10 2.970 5.873 -2.225 1.00 0.00 N ATOM 0 H LYS A 10 1.891 0.182 -0.169 1.00 0.00 H new ATOM 0 HA LYS A 10 0.946 2.867 -0.346 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.309 1.512 -2.040 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.816 0.696 -2.456 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.646 2.347 -4.006 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.025 3.265 -2.672 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.954 3.273 -2.900 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.084 4.109 -4.170 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.907 5.492 -2.518 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.630 4.592 -1.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.788 6.670 -1.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.820 5.362 -1.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.119 6.234 -3.189 1.00 0.00 H new ATOM 195 N LEU A 11 -1.214 0.405 -0.347 1.00 0.00 N ATOM 196 CA LEU A 11 -2.631 0.085 -0.260 1.00 0.00 C ATOM 197 C LEU A 11 -3.260 0.790 0.934 1.00 0.00 C ATOM 198 O LEU A 11 -4.385 1.283 0.854 1.00 0.00 O ATOM 199 CB LEU A 11 -2.832 -1.429 -0.149 1.00 0.00 C ATOM 200 CG LEU A 11 -3.790 -2.031 -1.179 1.00 0.00 C ATOM 201 CD1 LEU A 11 -3.029 -2.474 -2.419 1.00 0.00 C ATOM 202 CD2 LEU A 11 -4.556 -3.199 -0.576 1.00 0.00 C ATOM 0 H LEU A 11 -0.591 -0.390 -0.204 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.121 0.434 -1.169 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.863 -1.917 -0.248 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.204 -1.659 0.849 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.508 -1.264 -1.472 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.726 -2.900 -3.141 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.526 -1.615 -2.863 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.289 -3.225 -2.143 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.233 -3.615 -1.323 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.853 -3.968 -0.255 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.132 -2.852 0.282 1.00 0.00 H new ATOM 214 N PHE A 12 -2.521 0.848 2.040 1.00 0.00 N ATOM 215 CA PHE A 12 -3.012 1.511 3.240 1.00 0.00 C ATOM 216 C PHE A 12 -3.208 2.996 2.974 1.00 0.00 C ATOM 217 O PHE A 12 -4.116 3.622 3.520 1.00 0.00 O ATOM 218 CB PHE A 12 -2.041 1.307 4.404 1.00 0.00 C ATOM 219 CG PHE A 12 -2.560 1.823 5.716 1.00 0.00 C ATOM 220 CD1 PHE A 12 -3.670 1.245 6.312 1.00 0.00 C ATOM 221 CD2 PHE A 12 -1.939 2.886 6.352 1.00 0.00 C ATOM 222 CE1 PHE A 12 -4.150 1.718 7.518 1.00 0.00 C ATOM 223 CE2 PHE A 12 -2.415 3.363 7.559 1.00 0.00 C ATOM 224 CZ PHE A 12 -3.522 2.778 8.143 1.00 0.00 C ATOM 0 H PHE A 12 -1.587 0.446 2.128 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.971 1.070 3.511 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.822 0.244 4.502 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.100 1.806 4.173 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.165 0.416 5.828 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.073 3.347 5.900 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.016 1.259 7.972 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.922 4.192 8.045 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.896 3.149 9.086 1.00 0.00 H new ATOM 234 N SER A 13 -2.356 3.551 2.117 1.00 0.00 N ATOM 235 CA SER A 13 -2.446 4.959 1.763 1.00 0.00 C ATOM 236 C SER A 13 -3.748 5.230 1.021 1.00 0.00 C ATOM 237 O SER A 13 -4.315 6.318 1.116 1.00 0.00 O ATOM 238 CB SER A 13 -1.252 5.370 0.898 1.00 0.00 C ATOM 239 OG SER A 13 -0.206 5.902 1.692 1.00 0.00 O ATOM 0 H SER A 13 -1.598 3.047 1.657 1.00 0.00 H new ATOM 0 HA SER A 13 -2.431 5.550 2.679 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.887 4.506 0.342 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.569 6.111 0.164 1.00 0.00 H new ATOM 0 HG SER A 13 0.545 6.155 1.116 1.00 0.00 H new ATOM 245 N LYS A 14 -4.224 4.225 0.290 1.00 0.00 N ATOM 246 CA LYS A 14 -5.466 4.350 -0.459 1.00 0.00 C ATOM 247 C LYS A 14 -6.641 4.541 0.492 1.00 0.00 C ATOM 248 O LYS A 14 -7.560 5.310 0.211 1.00 0.00 O ATOM 249 CB LYS A 14 -5.692 3.113 -1.331 1.00 0.00 C ATOM 250 CG LYS A 14 -6.313 3.427 -2.682 1.00 0.00 C ATOM 251 CD LYS A 14 -7.815 3.632 -2.571 1.00 0.00 C ATOM 252 CE LYS A 14 -8.546 2.312 -2.387 1.00 0.00 C ATOM 253 NZ LYS A 14 -8.602 1.528 -3.651 1.00 0.00 N ATOM 0 H LYS A 14 -3.767 3.317 0.202 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.391 5.224 -1.106 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.738 2.609 -1.487 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.337 2.415 -0.797 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.852 4.324 -3.096 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.106 2.613 -3.377 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.032 4.290 -1.729 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.182 4.130 -3.468 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.046 1.724 -1.617 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.559 2.504 -2.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.248 0.722 -3.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.946 2.136 -4.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.651 1.178 -3.885 1.00 0.00 H new ATOM 267 N ILE A 15 -6.600 3.845 1.625 1.00 0.00 N ATOM 268 CA ILE A 15 -7.660 3.955 2.617 1.00 0.00 C ATOM 269 C ILE A 15 -7.715 5.368 3.180 1.00 0.00 C ATOM 270 O ILE A 15 -8.787 5.874 3.513 1.00 0.00 O ATOM 271 CB ILE A 15 -7.463 2.953 3.773 1.00 0.00 C ATOM 272 CG1 ILE A 15 -7.260 1.539 3.223 1.00 0.00 C ATOM 273 CG2 ILE A 15 -8.655 2.994 4.719 1.00 0.00 C ATOM 274 CD1 ILE A 15 -7.063 0.494 4.300 1.00 0.00 C ATOM 0 H ILE A 15 -5.848 3.203 1.876 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.599 3.722 2.115 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.571 3.236 4.332 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -8.124 1.266 2.617 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.393 1.536 2.562 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -8.501 2.281 5.529 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.757 3.997 5.132 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.562 2.733 4.173 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.925 -0.483 3.838 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -6.182 0.743 4.892 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.940 0.469 4.947 1.00 0.00 H new ATOM 286 N GLN A 16 -6.553 6.006 3.271 1.00 0.00 N ATOM 287 CA GLN A 16 -6.472 7.368 3.778 1.00 0.00 C ATOM 288 C GLN A 16 -7.164 8.330 2.821 1.00 0.00 C ATOM 289 O GLN A 16 -7.720 9.346 3.237 1.00 0.00 O ATOM 290 CB GLN A 16 -5.011 7.781 3.970 1.00 0.00 C ATOM 291 CG GLN A 16 -4.209 6.807 4.818 1.00 0.00 C ATOM 292 CD GLN A 16 -4.389 7.044 6.305 1.00 0.00 C ATOM 293 OE1 GLN A 16 -5.322 6.529 6.919 1.00 0.00 O ATOM 294 NE2 GLN A 16 -3.492 7.829 6.891 1.00 0.00 N ATOM 0 H GLN A 16 -5.657 5.601 3.000 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.976 7.407 4.743 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.537 7.874 2.993 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.979 8.766 4.435 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.510 5.788 4.577 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.152 6.895 4.565 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.734 8.235 6.343 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.561 8.026 7.889 1.00 0.00 H new ATOM 303 N ASN A 17 -7.131 7.995 1.533 1.00 0.00 N ATOM 304 CA ASN A 17 -7.761 8.823 0.514 1.00 0.00 C ATOM 305 C ASN A 17 -9.278 8.794 0.659 1.00 0.00 C ATOM 306 O ASN A 17 -9.958 9.779 0.373 1.00 0.00 O ATOM 307 CB ASN A 17 -7.360 8.344 -0.883 1.00 0.00 C ATOM 308 CG ASN A 17 -7.925 9.225 -1.981 1.00 0.00 C ATOM 309 OD1 ASN A 17 -7.504 10.368 -2.153 1.00 0.00 O ATOM 310 ND2 ASN A 17 -8.884 8.694 -2.730 1.00 0.00 N ATOM 0 H ASN A 17 -6.675 7.157 1.173 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.418 9.849 0.648 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.273 8.325 -0.959 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.707 7.321 -1.027 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -9.303 9.239 -3.484 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.202 7.742 -2.551 1.00 0.00 H new ATOM 317 N TRP A 18 -9.804 7.657 1.109 1.00 0.00 N ATOM 318 CA TRP A 18 -11.242 7.505 1.294 1.00 0.00 C ATOM 319 C TRP A 18 -11.717 8.275 2.522 1.00 0.00 C ATOM 320 O TRP A 18 -12.855 8.740 2.573 1.00 0.00 O ATOM 321 CB TRP A 18 -11.608 6.026 1.431 1.00 0.00 C ATOM 322 CG TRP A 18 -12.952 5.693 0.857 1.00 0.00 C ATOM 323 CD1 TRP A 18 -13.484 6.164 -0.308 1.00 0.00 C ATOM 324 CD2 TRP A 18 -13.934 4.818 1.424 1.00 0.00 C ATOM 325 NE1 TRP A 18 -14.738 5.636 -0.501 1.00 0.00 N ATOM 326 CE2 TRP A 18 -15.037 4.807 0.548 1.00 0.00 C ATOM 327 CE3 TRP A 18 -13.989 4.043 2.586 1.00 0.00 C ATOM 328 CZ2 TRP A 18 -16.179 4.050 0.798 1.00 0.00 C ATOM 329 CZ3 TRP A 18 -15.124 3.293 2.833 1.00 0.00 C ATOM 330 CH2 TRP A 18 -16.205 3.301 1.943 1.00 0.00 C ATOM 0 H TRP A 18 -9.257 6.831 1.351 1.00 0.00 H new ATOM 0 HA TRP A 18 -11.741 7.914 0.415 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -10.848 5.423 0.933 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -11.593 5.751 2.486 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -12.992 6.851 -0.980 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -15.347 5.830 -1.296 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -13.160 4.030 3.278 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -17.014 4.054 0.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -15.178 2.691 3.728 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -17.077 2.704 2.165 1.00 0.00 H new ATOM 341 N LYS A 19 -10.836 8.407 3.510 1.00 0.00 N ATOM 342 CA LYS A 19 -11.167 9.123 4.737 1.00 0.00 C ATOM 343 C LYS A 19 -11.233 10.626 4.486 1.00 0.00 C ATOM 344 O LYS A 19 -11.233 11.077 3.340 1.00 0.00 O ATOM 345 CB LYS A 19 -10.134 8.816 5.824 1.00 0.00 C ATOM 346 CG LYS A 19 -10.751 8.499 7.177 1.00 0.00 C ATOM 347 CD LYS A 19 -9.702 8.476 8.278 1.00 0.00 C ATOM 348 CE LYS A 19 -9.804 9.702 9.173 1.00 0.00 C ATOM 349 NZ LYS A 19 -9.148 10.891 8.563 1.00 0.00 N ATOM 0 H LYS A 19 -9.889 8.028 3.484 1.00 0.00 H new ATOM 0 HA LYS A 19 -12.148 8.787 5.075 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.524 7.971 5.505 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.465 9.670 5.930 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.512 9.243 7.414 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.253 7.533 7.131 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.824 7.575 8.879 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.708 8.431 7.833 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.854 9.925 9.365 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.342 9.487 10.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.240 11.705 9.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.141 10.688 8.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.605 11.112 7.655 1.00 0.00 H new HETATM 363 N NH2 A 20 -11.290 11.402 5.562 1.00 0.00 N TER 366 NH2 A 20