USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 171 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.421 K(o=-0.42,f=-3.1!) USER MOD Single : A 16 LYS NZ :NH3+ -124:sc= -3.18 (180deg=-4.4!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -5.552 10.338 5.639 1.00 0.00 N ATOM 2 CA GLU A 1 -6.428 9.260 5.215 1.00 0.00 C ATOM 3 C GLU A 1 -7.446 9.773 4.195 1.00 0.00 C ATOM 4 O GLU A 1 -8.578 10.095 4.552 1.00 0.00 O ATOM 5 CB GLU A 1 -7.128 8.619 6.414 1.00 0.00 C ATOM 6 CG GLU A 1 -6.426 7.324 6.831 1.00 0.00 C ATOM 7 CD GLU A 1 -5.576 7.541 8.085 1.00 0.00 C ATOM 8 OE1 GLU A 1 -4.564 8.254 8.033 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.002 6.937 9.143 1.00 0.00 O ATOM 0 H1 GLU A 1 -4.866 9.976 6.331 1.00 0.00 H new ATOM 0 H2 GLU A 1 -5.044 10.717 4.814 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.118 11.094 6.075 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.821 8.491 4.737 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.137 9.318 7.251 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.168 8.409 6.163 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.168 6.548 7.020 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -5.795 6.970 6.016 1.00 0.00 H new ATOM 17 N MET A 2 -7.007 9.832 2.947 1.00 0.00 N ATOM 18 CA MET A 2 -7.866 10.300 1.872 1.00 0.00 C ATOM 19 C MET A 2 -8.641 9.140 1.245 1.00 0.00 C ATOM 20 O MET A 2 -9.806 9.292 0.880 1.00 0.00 O ATOM 21 CB MET A 2 -7.016 10.986 0.801 1.00 0.00 C ATOM 22 CG MET A 2 -6.537 12.359 1.277 1.00 0.00 C ATOM 23 SD MET A 2 -5.757 13.234 -0.069 1.00 0.00 S ATOM 24 CE MET A 2 -4.693 14.334 0.850 1.00 0.00 C ATOM 0 H MET A 2 -6.067 9.563 2.655 1.00 0.00 H new ATOM 0 HA MET A 2 -8.583 11.008 2.287 1.00 0.00 H new ATOM 0 HB2 MET A 2 -6.156 10.361 0.558 1.00 0.00 H new ATOM 0 HB3 MET A 2 -7.598 11.097 -0.114 1.00 0.00 H new ATOM 0 HG2 MET A 2 -7.380 12.936 1.656 1.00 0.00 H new ATOM 0 HG3 MET A 2 -5.834 12.242 2.102 1.00 0.00 H new ATOM 0 HE1 MET A 2 -4.129 14.958 0.157 1.00 0.00 H new ATOM 0 HE2 MET A 2 -5.298 14.968 1.498 1.00 0.00 H new ATOM 0 HE3 MET A 2 -4.002 13.749 1.457 1.00 0.00 H new ATOM 34 N ARG A 3 -7.963 8.007 1.137 1.00 0.00 N ATOM 35 CA ARG A 3 -8.573 6.821 0.560 1.00 0.00 C ATOM 36 C ARG A 3 -7.564 5.672 0.519 1.00 0.00 C ATOM 37 O ARG A 3 -7.799 4.614 1.104 1.00 0.00 O ATOM 38 CB ARG A 3 -9.079 7.097 -0.857 1.00 0.00 C ATOM 39 CG ARG A 3 -10.395 6.362 -1.122 1.00 0.00 C ATOM 40 CD ARG A 3 -11.092 6.917 -2.365 1.00 0.00 C ATOM 41 NE ARG A 3 -12.296 7.681 -1.972 1.00 0.00 N ATOM 42 CZ ARG A 3 -13.338 7.913 -2.784 1.00 0.00 C ATOM 43 NH1 ARG A 3 -13.327 7.442 -4.037 1.00 0.00 N ATOM 44 NH2 ARG A 3 -14.389 8.617 -2.341 1.00 0.00 N ATOM 0 H ARG A 3 -6.997 7.885 1.439 1.00 0.00 H new ATOM 0 HA ARG A 3 -9.419 6.544 1.189 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -9.223 8.169 -0.993 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.329 6.781 -1.583 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.201 5.298 -1.254 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -11.052 6.461 -0.258 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.408 7.560 -2.919 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.371 6.100 -3.031 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.336 8.055 -1.024 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -12.527 6.907 -4.374 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -14.119 7.618 -4.655 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.396 8.976 -1.386 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -15.181 8.793 -2.958 1.00 0.00 H new ATOM 58 N LEU A 4 -6.463 5.916 -0.175 1.00 0.00 N ATOM 59 CA LEU A 4 -5.417 4.915 -0.299 1.00 0.00 C ATOM 60 C LEU A 4 -4.281 5.248 0.669 1.00 0.00 C ATOM 61 O LEU A 4 -3.560 6.225 0.472 1.00 0.00 O ATOM 62 CB LEU A 4 -4.968 4.788 -1.756 1.00 0.00 C ATOM 63 CG LEU A 4 -5.124 3.403 -2.387 1.00 0.00 C ATOM 64 CD1 LEU A 4 -4.788 2.301 -1.381 1.00 0.00 C ATOM 65 CD2 LEU A 4 -6.520 3.227 -2.987 1.00 0.00 C ATOM 0 H LEU A 4 -6.272 6.794 -0.658 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.795 3.932 -0.020 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.533 5.503 -2.353 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.919 5.078 -1.819 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.410 3.319 -3.206 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.907 1.327 -1.855 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.758 2.417 -1.044 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.459 2.372 -0.525 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.604 2.234 -3.429 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.270 3.340 -2.204 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.683 3.981 -3.757 1.00 0.00 H new ATOM 77 N SER A 5 -4.157 4.417 1.694 1.00 0.00 N ATOM 78 CA SER A 5 -3.119 4.612 2.693 1.00 0.00 C ATOM 79 C SER A 5 -2.914 3.323 3.492 1.00 0.00 C ATOM 80 O SER A 5 -1.792 2.833 3.608 1.00 0.00 O ATOM 81 CB SER A 5 -3.468 5.768 3.631 1.00 0.00 C ATOM 82 OG SER A 5 -2.915 5.585 4.932 1.00 0.00 O ATOM 0 H SER A 5 -4.757 3.608 1.854 1.00 0.00 H new ATOM 0 HA SER A 5 -2.192 4.865 2.179 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.099 6.702 3.208 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.552 5.859 3.707 1.00 0.00 H new ATOM 0 HG SER A 5 -3.159 6.345 5.501 1.00 0.00 H new ATOM 88 N LYS A 6 -4.015 2.811 4.020 1.00 0.00 N ATOM 89 CA LYS A 6 -3.970 1.588 4.805 1.00 0.00 C ATOM 90 C LYS A 6 -3.699 0.402 3.877 1.00 0.00 C ATOM 91 O LYS A 6 -2.871 -0.454 4.185 1.00 0.00 O ATOM 92 CB LYS A 6 -5.244 1.439 5.638 1.00 0.00 C ATOM 93 CG LYS A 6 -5.000 0.548 6.857 1.00 0.00 C ATOM 94 CD LYS A 6 -4.321 -0.762 6.453 1.00 0.00 C ATOM 95 CE LYS A 6 -4.579 -1.858 7.489 1.00 0.00 C ATOM 96 NZ LYS A 6 -3.670 -1.701 8.646 1.00 0.00 N ATOM 0 H LYS A 6 -4.944 3.220 3.920 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.151 1.625 5.523 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.587 2.421 5.964 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.037 1.012 5.024 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.378 1.076 7.579 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.948 0.333 7.350 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.692 -1.083 5.480 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.248 -0.602 6.348 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.615 -1.813 7.824 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.433 -2.838 7.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.858 -2.453 9.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.683 -1.766 8.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.829 -0.774 9.089 1.00 0.00 H new ATOM 110 N PHE A 7 -4.412 0.390 2.761 1.00 0.00 N ATOM 111 CA PHE A 7 -4.260 -0.677 1.786 1.00 0.00 C ATOM 112 C PHE A 7 -3.000 -0.473 0.942 1.00 0.00 C ATOM 113 O PHE A 7 -2.392 -1.439 0.484 1.00 0.00 O ATOM 114 CB PHE A 7 -5.485 -0.626 0.871 1.00 0.00 C ATOM 115 CG PHE A 7 -5.378 -1.524 -0.363 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.509 -1.207 -1.360 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.152 -2.637 -0.463 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.409 -2.041 -2.505 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.053 -3.470 -1.607 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.184 -3.155 -2.605 1.00 0.00 C ATOM 0 H PHE A 7 -5.097 1.103 2.510 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.173 -1.636 2.296 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.366 -0.916 1.444 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.641 0.403 0.547 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.895 -0.322 -1.281 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.843 -2.887 0.329 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.718 -1.791 -3.296 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.668 -4.354 -1.686 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.109 -3.789 -3.476 1.00 0.00 H new ATOM 130 N PHE A 8 -2.645 0.791 0.763 1.00 0.00 N ATOM 131 CA PHE A 8 -1.468 1.134 -0.017 1.00 0.00 C ATOM 132 C PHE A 8 -0.198 0.584 0.634 1.00 0.00 C ATOM 133 O PHE A 8 0.639 -0.015 -0.038 1.00 0.00 O ATOM 134 CB PHE A 8 -1.387 2.662 -0.056 1.00 0.00 C ATOM 135 CG PHE A 8 -0.377 3.206 -1.067 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.701 3.265 -2.387 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.845 3.631 -0.648 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.237 3.771 -3.327 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.783 4.135 -1.588 1.00 0.00 C ATOM 140 CZ PHE A 8 1.458 4.195 -2.907 1.00 0.00 C ATOM 0 H PHE A 8 -3.152 1.590 1.145 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.546 0.705 -1.016 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.373 3.062 -0.292 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.124 3.027 0.937 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.671 2.927 -2.721 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.102 3.585 0.400 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.020 3.819 -4.375 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.754 4.470 -1.255 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.171 4.580 -3.621 1.00 0.00 H new ATOM 150 N ARG A 9 -0.095 0.808 1.937 1.00 0.00 N ATOM 151 CA ARG A 9 1.059 0.342 2.686 1.00 0.00 C ATOM 152 C ARG A 9 0.917 -1.148 3.007 1.00 0.00 C ATOM 153 O ARG A 9 1.905 -1.820 3.301 1.00 0.00 O ATOM 154 CB ARG A 9 1.220 1.124 3.992 1.00 0.00 C ATOM 155 CG ARG A 9 2.428 2.060 3.925 1.00 0.00 C ATOM 156 CD ARG A 9 1.985 3.520 3.809 1.00 0.00 C ATOM 157 NE ARG A 9 2.708 4.181 2.699 1.00 0.00 N ATOM 158 CZ ARG A 9 3.971 4.619 2.781 1.00 0.00 C ATOM 159 NH1 ARG A 9 4.660 4.466 3.921 1.00 0.00 N ATOM 160 NH2 ARG A 9 4.547 5.207 1.724 1.00 0.00 N ATOM 0 H ARG A 9 -0.792 1.306 2.492 1.00 0.00 H new ATOM 0 HA ARG A 9 1.942 0.502 2.068 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.317 1.703 4.187 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.339 0.429 4.824 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.041 1.932 4.817 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.050 1.796 3.070 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.910 3.570 3.635 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.181 4.044 4.745 1.00 0.00 H new ATOM 0 HE ARG A 9 2.213 4.311 1.817 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.222 4.016 4.725 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.622 4.799 3.984 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.024 5.321 0.856 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.509 5.540 1.787 1.00 0.00 H new ATOM 174 N ASP A 10 -0.318 -1.620 2.938 1.00 0.00 N ATOM 175 CA ASP A 10 -0.601 -3.018 3.217 1.00 0.00 C ATOM 176 C ASP A 10 0.060 -3.891 2.148 1.00 0.00 C ATOM 177 O ASP A 10 0.203 -5.099 2.330 1.00 0.00 O ATOM 178 CB ASP A 10 -2.107 -3.292 3.187 1.00 0.00 C ATOM 179 CG ASP A 10 -2.510 -4.727 3.529 1.00 0.00 C ATOM 180 OD1 ASP A 10 -1.805 -5.331 4.366 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.514 -5.189 2.945 1.00 0.00 O ATOM 0 H ASP A 10 -1.135 -1.060 2.693 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.212 -3.249 4.209 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.598 -2.616 3.887 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.485 -3.051 2.193 1.00 0.00 H new ATOM 186 N PHE A 11 0.444 -3.246 1.057 1.00 0.00 N ATOM 187 CA PHE A 11 1.086 -3.947 -0.041 1.00 0.00 C ATOM 188 C PHE A 11 2.409 -3.280 -0.420 1.00 0.00 C ATOM 189 O PHE A 11 3.412 -3.959 -0.637 1.00 0.00 O ATOM 190 CB PHE A 11 0.133 -3.878 -1.235 1.00 0.00 C ATOM 191 CG PHE A 11 0.817 -4.073 -2.589 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.465 -3.034 -3.180 1.00 0.00 C ATOM 193 CD2 PHE A 11 0.777 -5.287 -3.202 1.00 0.00 C ATOM 194 CE1 PHE A 11 2.100 -3.217 -4.438 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.411 -5.469 -4.460 1.00 0.00 C ATOM 196 CZ PHE A 11 2.059 -4.430 -5.051 1.00 0.00 C ATOM 0 H PHE A 11 0.323 -2.244 0.910 1.00 0.00 H new ATOM 0 HA PHE A 11 1.300 -4.976 0.250 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.638 -4.639 -1.116 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.370 -2.911 -1.230 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.497 -2.070 -2.694 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.263 -6.112 -2.732 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.615 -2.392 -4.907 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.378 -6.432 -4.947 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.541 -4.568 -6.007 1.00 0.00 H new ATOM 206 N ILE A 12 2.370 -1.957 -0.487 1.00 0.00 N ATOM 207 CA ILE A 12 3.553 -1.190 -0.836 1.00 0.00 C ATOM 208 C ILE A 12 4.733 -1.665 0.014 1.00 0.00 C ATOM 209 O ILE A 12 5.852 -1.785 -0.482 1.00 0.00 O ATOM 210 CB ILE A 12 3.274 0.310 -0.717 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.341 0.784 -1.833 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.578 1.109 -0.682 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.134 1.182 -3.079 1.00 0.00 C ATOM 0 H ILE A 12 1.537 -1.397 -0.305 1.00 0.00 H new ATOM 0 HA ILE A 12 3.822 -1.359 -1.879 1.00 0.00 H new ATOM 0 HB ILE A 12 2.762 0.488 0.228 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.636 -0.009 -2.084 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.754 1.634 -1.485 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.351 2.172 -0.597 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.174 0.795 0.175 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.139 0.930 -1.599 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.447 1.515 -3.857 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.820 1.992 -2.830 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.701 0.323 -3.439 1.00 0.00 H new ATOM 225 N LEU A 13 4.442 -1.922 1.281 1.00 0.00 N ATOM 226 CA LEU A 13 5.465 -2.381 2.205 1.00 0.00 C ATOM 227 C LEU A 13 6.238 -3.539 1.570 1.00 0.00 C ATOM 228 O LEU A 13 7.410 -3.752 1.879 1.00 0.00 O ATOM 229 CB LEU A 13 4.846 -2.727 3.561 1.00 0.00 C ATOM 230 CG LEU A 13 4.287 -4.145 3.701 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.933 -4.453 5.158 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.097 -4.360 2.764 1.00 0.00 C ATOM 0 H LEU A 13 3.513 -1.821 1.689 1.00 0.00 H new ATOM 0 HA LEU A 13 6.184 -1.586 2.401 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.602 -2.578 4.332 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.042 -2.019 3.762 1.00 0.00 H new ATOM 0 HG LEU A 13 5.063 -4.850 3.402 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.538 -5.466 5.230 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.827 -4.367 5.776 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.181 -3.745 5.507 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.719 -5.375 2.883 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.309 -3.648 3.008 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.415 -4.210 1.732 1.00 0.00 H new ATOM 244 N GLN A 14 5.552 -4.256 0.691 1.00 0.00 N ATOM 245 CA GLN A 14 6.159 -5.385 0.009 1.00 0.00 C ATOM 246 C GLN A 14 7.106 -4.896 -1.088 1.00 0.00 C ATOM 247 O GLN A 14 6.791 -3.951 -1.809 1.00 0.00 O ATOM 248 CB GLN A 14 5.091 -6.319 -0.565 1.00 0.00 C ATOM 249 CG GLN A 14 4.198 -6.878 0.545 1.00 0.00 C ATOM 250 CD GLN A 14 4.326 -8.400 0.637 1.00 0.00 C ATOM 251 OE1 GLN A 14 4.928 -9.050 -0.201 1.00 0.00 O ATOM 252 NE2 GLN A 14 3.729 -8.929 1.702 1.00 0.00 N ATOM 0 H GLN A 14 4.581 -4.076 0.436 1.00 0.00 H new ATOM 0 HA GLN A 14 6.739 -5.954 0.736 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.482 -5.779 -1.290 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.570 -7.140 -1.100 1.00 0.00 H new ATOM 0 HG2 GLN A 14 4.473 -6.428 1.499 1.00 0.00 H new ATOM 0 HG3 GLN A 14 3.160 -6.608 0.352 1.00 0.00 H new ATOM 0 HE21 GLN A 14 3.242 -8.327 2.365 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.759 -9.937 1.855 1.00 0.00 H new ATOM 261 N ARG A 15 8.249 -5.562 -1.179 1.00 0.00 N ATOM 262 CA ARG A 15 9.244 -5.206 -2.177 1.00 0.00 C ATOM 263 C ARG A 15 8.704 -5.472 -3.583 1.00 0.00 C ATOM 264 O ARG A 15 8.921 -4.676 -4.497 1.00 0.00 O ATOM 265 CB ARG A 15 10.535 -6.002 -1.975 1.00 0.00 C ATOM 266 CG ARG A 15 11.221 -5.611 -0.664 1.00 0.00 C ATOM 267 CD ARG A 15 12.187 -4.444 -0.878 1.00 0.00 C ATOM 268 NE ARG A 15 11.634 -3.211 -0.273 1.00 0.00 N ATOM 269 CZ ARG A 15 11.777 -2.878 1.017 1.00 0.00 C ATOM 270 NH1 ARG A 15 12.457 -3.683 1.845 1.00 0.00 N ATOM 271 NH2 ARG A 15 11.241 -1.740 1.479 1.00 0.00 N ATOM 0 H ARG A 15 8.508 -6.345 -0.579 1.00 0.00 H new ATOM 0 HA ARG A 15 9.463 -4.144 -2.063 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.311 -7.069 -1.968 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.211 -5.823 -2.811 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.469 -5.335 0.076 1.00 0.00 H new ATOM 0 HG3 ARG A 15 11.763 -6.468 -0.263 1.00 0.00 H new ATOM 0 HD2 ARG A 15 13.154 -4.675 -0.432 1.00 0.00 H new ATOM 0 HD3 ARG A 15 12.356 -4.292 -1.944 1.00 0.00 H new ATOM 0 HE ARG A 15 11.112 -2.575 -0.876 1.00 0.00 H new ATOM 0 HH11 ARG A 15 12.866 -4.549 1.493 1.00 0.00 H new ATOM 0 HH12 ARG A 15 12.566 -3.430 2.827 1.00 0.00 H new ATOM 0 HH21 ARG A 15 10.724 -1.127 0.849 1.00 0.00 H new ATOM 0 HH22 ARG A 15 11.350 -1.487 2.461 1.00 0.00 H new ATOM 285 N LYS A 16 8.012 -6.594 -3.715 1.00 0.00 N ATOM 286 CA LYS A 16 7.440 -6.974 -4.995 1.00 0.00 C ATOM 287 C LYS A 16 6.871 -5.732 -5.685 1.00 0.00 C ATOM 288 O LYS A 16 5.768 -5.290 -5.366 1.00 0.00 O ATOM 289 CB LYS A 16 6.416 -8.098 -4.813 1.00 0.00 C ATOM 290 CG LYS A 16 7.039 -9.293 -4.090 1.00 0.00 C ATOM 291 CD LYS A 16 8.372 -9.689 -4.730 1.00 0.00 C ATOM 292 CE LYS A 16 9.550 -9.102 -3.951 1.00 0.00 C ATOM 293 NZ LYS A 16 10.273 -8.108 -4.775 1.00 0.00 N ATOM 0 H LYS A 16 7.835 -7.252 -2.956 1.00 0.00 H new ATOM 0 HA LYS A 16 8.211 -7.379 -5.650 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.562 -7.729 -4.245 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.039 -8.413 -5.786 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.195 -9.046 -3.040 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.352 -10.139 -4.120 1.00 0.00 H new ATOM 0 HD2 LYS A 16 8.456 -10.775 -4.760 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.403 -9.338 -5.762 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.190 -8.632 -3.036 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.230 -9.900 -3.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 11.276 -8.376 -4.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.858 -8.079 -5.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.195 -7.169 -4.335 1.00 0.00 H new ATOM 307 N LYS A 17 7.651 -5.203 -6.617 1.00 0.00 N ATOM 308 CA LYS A 17 7.240 -4.021 -7.353 1.00 0.00 C ATOM 309 C LYS A 17 6.674 -4.442 -8.712 1.00 0.00 C ATOM 310 O LYS A 17 5.858 -5.358 -8.791 1.00 0.00 O ATOM 311 CB LYS A 17 8.395 -3.021 -7.451 1.00 0.00 C ATOM 312 CG LYS A 17 7.893 -1.645 -7.893 1.00 0.00 C ATOM 313 CD LYS A 17 7.538 -1.641 -9.381 1.00 0.00 C ATOM 314 CE LYS A 17 8.291 -0.536 -10.122 1.00 0.00 C ATOM 315 NZ LYS A 17 7.468 0.692 -10.195 1.00 0.00 N ATOM 0 H LYS A 17 8.565 -5.572 -6.879 1.00 0.00 H new ATOM 0 HA LYS A 17 6.443 -3.501 -6.822 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.891 -2.938 -6.484 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.138 -3.386 -8.160 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.017 -1.368 -7.306 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.659 -0.895 -7.696 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.782 -2.609 -9.819 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.464 -1.498 -9.502 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.230 -0.322 -9.611 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.544 -0.872 -11.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.994 1.433 -10.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.583 0.487 -10.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.248 1.020 -9.233 1.00 0.00 H new TER 329 LYS A 17