USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 142 hydrogens (7 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 16 ARG C :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 16 ARG C :(NH2R) USER MOD NoAdj-H: A 8 DPR H : A 8 DPR N : A 7 PHE C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -150:sc= -0.0616 (180deg=-0.128) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -5.39! C(o=-5.4!,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.487 8.622 2.681 1.00 0.00 N ATOM 2 CA GLY A 1 -5.601 9.684 1.688 1.00 0.00 C ATOM 3 C GLY A 1 -5.772 9.106 0.288 1.00 0.00 C ATOM 4 O GLY A 1 -6.391 9.725 -0.578 1.00 0.00 O ATOM 0 H3 GLY A 1 -5.870 8.953 3.589 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.452 10.322 1.928 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.712 10.313 1.719 1.00 0.00 H new ATOM 8 N SER A 2 -5.219 7.917 0.073 1.00 0.00 N ATOM 9 CA SER A 2 -5.317 7.264 -1.228 1.00 0.00 C ATOM 10 C SER A 2 -5.574 5.769 -1.061 1.00 0.00 C ATOM 11 O SER A 2 -6.443 5.362 -0.291 1.00 0.00 O ATOM 12 CB SER A 2 -4.025 7.477 -2.018 1.00 0.00 C ATOM 13 OG SER A 2 -3.731 8.868 -2.070 1.00 0.00 O ATOM 0 H SER A 2 -4.702 7.389 0.776 1.00 0.00 H new ATOM 0 HA SER A 2 -6.152 7.705 -1.772 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.204 6.937 -1.547 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.132 7.078 -3.027 1.00 0.00 H new ATOM 0 HG SER A 2 -2.903 9.009 -2.574 1.00 0.00 H new ATOM 19 N ARG A 3 -4.811 4.958 -1.786 1.00 0.00 N ATOM 20 CA ARG A 3 -4.965 3.510 -1.709 1.00 0.00 C ATOM 21 C ARG A 3 -3.614 2.818 -1.862 1.00 0.00 C ATOM 22 O ARG A 3 -2.862 3.102 -2.794 1.00 0.00 O ATOM 23 CB ARG A 3 -5.917 3.026 -2.805 1.00 0.00 C ATOM 24 CG ARG A 3 -7.161 3.916 -2.832 1.00 0.00 C ATOM 25 CD ARG A 3 -8.192 3.323 -3.792 1.00 0.00 C ATOM 26 NE ARG A 3 -7.676 3.332 -5.156 1.00 0.00 N ATOM 27 CZ ARG A 3 -8.497 3.298 -6.201 1.00 0.00 C ATOM 28 NH1 ARG A 3 -8.011 3.307 -7.413 1.00 0.00 N ATOM 29 NH2 ARG A 3 -9.787 3.253 -6.017 1.00 0.00 N ATOM 0 H ARG A 3 -4.085 5.275 -2.429 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.380 3.259 -0.733 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.417 3.053 -3.773 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.202 1.990 -2.622 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.585 3.997 -1.831 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -6.893 4.924 -3.147 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.433 2.303 -3.493 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.118 3.896 -3.742 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.668 3.365 -5.311 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.002 3.340 -7.558 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.641 3.281 -8.215 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -10.167 3.244 -5.071 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -10.416 3.227 -6.820 1.00 0.00 H new ATOM 43 N GLY A 4 -3.315 1.907 -0.942 1.00 0.00 N ATOM 44 CA GLY A 4 -2.051 1.179 -0.984 1.00 0.00 C ATOM 45 C GLY A 4 -0.872 2.141 -1.063 1.00 0.00 C ATOM 46 O GLY A 4 -1.052 3.347 -1.231 1.00 0.00 O ATOM 0 H GLY A 4 -3.925 1.656 -0.164 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.957 0.554 -0.096 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.039 0.512 -1.846 1.00 0.00 H new ATOM 50 N PHE A 5 0.337 1.599 -0.942 1.00 0.00 N ATOM 51 CA PHE A 5 1.545 2.417 -1.001 1.00 0.00 C ATOM 52 C PHE A 5 2.789 1.535 -1.002 1.00 0.00 C ATOM 53 O PHE A 5 2.995 0.736 -0.089 1.00 0.00 O ATOM 54 CB PHE A 5 1.595 3.365 0.200 1.00 0.00 C ATOM 55 CG PHE A 5 2.678 4.396 -0.016 1.00 0.00 C ATOM 56 CD1 PHE A 5 4.020 4.056 0.191 1.00 0.00 C ATOM 57 CD2 PHE A 5 2.338 5.690 -0.425 1.00 0.00 C ATOM 58 CE1 PHE A 5 5.023 5.013 -0.010 1.00 0.00 C ATOM 59 CE2 PHE A 5 3.340 6.647 -0.626 1.00 0.00 C ATOM 60 CZ PHE A 5 4.683 6.308 -0.418 1.00 0.00 C ATOM 0 H PHE A 5 0.506 0.603 -0.803 1.00 0.00 H new ATOM 0 HA PHE A 5 1.521 2.998 -1.923 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.631 3.857 0.329 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.791 2.802 1.113 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.282 3.057 0.505 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.302 5.951 -0.586 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.059 4.752 0.150 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.078 7.646 -0.941 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.456 7.046 -0.572 1.00 0.00 H new ATOM 70 N ARG A 6 3.616 1.686 -2.030 1.00 0.00 N ATOM 71 CA ARG A 6 4.839 0.896 -2.136 1.00 0.00 C ATOM 72 C ARG A 6 5.926 1.481 -1.238 1.00 0.00 C ATOM 73 O ARG A 6 6.204 2.679 -1.285 1.00 0.00 O ATOM 74 CB ARG A 6 5.331 0.887 -3.595 1.00 0.00 C ATOM 75 CG ARG A 6 6.042 -0.436 -3.910 1.00 0.00 C ATOM 76 CD ARG A 6 6.382 -0.483 -5.401 1.00 0.00 C ATOM 77 NE ARG A 6 7.040 0.753 -5.807 1.00 0.00 N ATOM 78 CZ ARG A 6 7.052 1.141 -7.079 1.00 0.00 C ATOM 79 NH1 ARG A 6 7.646 2.252 -7.416 1.00 0.00 N ATOM 80 NH2 ARG A 6 6.470 0.409 -7.989 1.00 0.00 N ATOM 0 H ARG A 6 3.465 2.342 -2.796 1.00 0.00 H new ATOM 0 HA ARG A 6 4.624 -0.124 -1.818 1.00 0.00 H new ATOM 0 HB2 ARG A 6 4.487 1.024 -4.271 1.00 0.00 H new ATOM 0 HB3 ARG A 6 6.012 1.722 -3.761 1.00 0.00 H new ATOM 0 HG2 ARG A 6 6.951 -0.525 -3.315 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.403 -1.278 -3.644 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.032 -1.334 -5.607 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.473 -0.628 -5.984 1.00 0.00 H new ATOM 0 HE ARG A 6 7.499 1.331 -5.103 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.101 2.823 -6.704 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.655 2.550 -8.392 1.00 0.00 H new ATOM 0 HH21 ARG A 6 6.006 -0.460 -7.725 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.479 0.706 -8.965 1.00 0.00 H new ATOM 94 N PHE A 7 6.539 0.625 -0.425 1.00 0.00 N ATOM 95 CA PHE A 7 7.598 1.065 0.479 1.00 0.00 C ATOM 96 C PHE A 7 8.779 0.089 0.419 1.00 0.00 C ATOM 97 O PHE A 7 8.997 -0.712 1.329 1.00 0.00 O ATOM 98 CB PHE A 7 7.048 1.167 1.914 1.00 0.00 C ATOM 99 CG PHE A 7 6.928 2.626 2.320 1.00 0.00 C ATOM 100 CD1 PHE A 7 5.684 3.142 2.713 1.00 0.00 C ATOM 101 CD2 PHE A 7 8.057 3.464 2.307 1.00 0.00 C ATOM 102 CE1 PHE A 7 5.569 4.484 3.092 1.00 0.00 C ATOM 103 CE2 PHE A 7 7.937 4.807 2.686 1.00 0.00 C ATOM 104 CZ PHE A 7 6.695 5.317 3.079 1.00 0.00 C ATOM 0 H PHE A 7 6.323 -0.370 -0.373 1.00 0.00 H new ATOM 0 HA PHE A 7 7.950 2.049 0.170 1.00 0.00 H new ATOM 0 HB2 PHE A 7 6.073 0.682 1.974 1.00 0.00 H new ATOM 0 HB3 PHE A 7 7.708 0.642 2.604 1.00 0.00 H new ATOM 0 HD1 PHE A 7 4.814 2.502 2.723 1.00 0.00 H new ATOM 0 HD2 PHE A 7 9.017 3.072 2.005 1.00 0.00 H new ATOM 0 HE1 PHE A 7 4.610 4.878 3.395 1.00 0.00 H new ATOM 0 HE2 PHE A 7 8.805 5.450 2.675 1.00 0.00 H new ATOM 0 HZ PHE A 7 6.604 6.352 3.372 1.00 0.00 H new HETATM 114 N DPR A 8 9.534 0.142 -0.647 1.00 0.00 N HETATM 115 CA DPR A 8 10.713 -0.740 -0.853 1.00 0.00 C HETATM 116 CB DPR A 8 10.821 -0.796 -2.376 1.00 0.00 C HETATM 117 CG DPR A 8 10.313 0.527 -2.854 1.00 0.00 C HETATM 118 CD DPR A 8 9.344 1.053 -1.786 1.00 0.00 C HETATM 119 C DPR A 8 10.508 -2.145 -0.268 1.00 0.00 C HETATM 120 O DPR A 8 9.869 -2.989 -0.897 1.00 0.00 O HETATM 0 HG3 DPR A 8 11.137 1.225 -3.003 1.00 0.00 H new HETATM 0 HG2 DPR A 8 9.807 0.421 -3.814 1.00 0.00 H new HETATM 0 HD3 DPR A 8 8.313 1.038 -2.141 1.00 0.00 H new HETATM 0 HD2 DPR A 8 9.572 2.084 -1.514 1.00 0.00 H new HETATM 0 HB3 DPR A 8 11.851 -0.960 -2.692 1.00 0.00 H new HETATM 0 HB2 DPR A 8 10.229 -1.616 -2.783 1.00 0.00 H new HETATM 0 HA DPR A 8 11.607 -0.366 -0.354 1.00 0.00 H new ATOM 128 N PRO A 9 11.031 -2.418 0.908 1.00 0.00 N ATOM 129 CA PRO A 9 10.885 -3.759 1.552 1.00 0.00 C ATOM 130 C PRO A 9 9.477 -4.001 2.093 1.00 0.00 C ATOM 131 O PRO A 9 9.248 -4.952 2.840 1.00 0.00 O ATOM 132 CB PRO A 9 11.902 -3.723 2.693 1.00 0.00 C ATOM 133 CG PRO A 9 12.036 -2.280 3.047 1.00 0.00 C ATOM 134 CD PRO A 9 11.816 -1.497 1.754 1.00 0.00 C ATOM 0 HA PRO A 9 11.054 -4.568 0.841 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.559 -4.308 3.546 1.00 0.00 H new ATOM 0 HB3 PRO A 9 12.858 -4.143 2.382 1.00 0.00 H new ATOM 0 HG2 PRO A 9 11.304 -1.996 3.803 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.021 -2.072 3.464 1.00 0.00 H new ATOM 0 HD2 PRO A 9 11.278 -0.567 1.937 1.00 0.00 H new ATOM 0 HD3 PRO A 9 12.762 -1.231 1.283 1.00 0.00 H new ATOM 142 N LYS A 10 8.539 -3.138 1.717 1.00 0.00 N ATOM 143 CA LYS A 10 7.162 -3.282 2.182 1.00 0.00 C ATOM 144 C LYS A 10 6.212 -2.506 1.279 1.00 0.00 C ATOM 145 O LYS A 10 6.605 -1.530 0.646 1.00 0.00 O ATOM 146 CB LYS A 10 7.048 -2.764 3.627 1.00 0.00 C ATOM 147 CG LYS A 10 5.732 -3.210 4.292 1.00 0.00 C ATOM 148 CD LYS A 10 5.449 -2.307 5.494 1.00 0.00 C ATOM 149 CE LYS A 10 6.692 -2.235 6.385 1.00 0.00 C ATOM 150 NZ LYS A 10 6.312 -1.709 7.726 1.00 0.00 N ATOM 0 H LYS A 10 8.702 -2.342 1.100 1.00 0.00 H new ATOM 0 HA LYS A 10 6.888 -4.337 2.151 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.893 -3.129 4.212 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.106 -1.676 3.629 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.911 -3.153 3.577 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.805 -4.250 4.611 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.174 -1.308 5.155 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.604 -2.695 6.062 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.139 -3.224 6.484 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.443 -1.590 5.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.156 -1.660 8.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.904 -0.758 7.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.610 -2.341 8.161 1.00 0.00 H new ATOM 164 N ILE A 11 4.962 -2.948 1.236 1.00 0.00 N ATOM 165 CA ILE A 11 3.948 -2.292 0.417 1.00 0.00 C ATOM 166 C ILE A 11 2.583 -2.390 1.091 1.00 0.00 C ATOM 167 O ILE A 11 2.268 -3.387 1.741 1.00 0.00 O ATOM 168 CB ILE A 11 3.900 -2.921 -0.985 1.00 0.00 C ATOM 169 CG1 ILE A 11 3.220 -4.293 -0.923 1.00 0.00 C ATOM 170 CG2 ILE A 11 5.320 -3.087 -1.531 1.00 0.00 C ATOM 171 CD1 ILE A 11 1.751 -4.163 -1.332 1.00 0.00 C ATOM 0 H ILE A 11 4.625 -3.757 1.758 1.00 0.00 H new ATOM 0 HA ILE A 11 4.212 -1.239 0.313 1.00 0.00 H new ATOM 0 HB ILE A 11 3.331 -2.264 -1.643 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.731 -4.992 -1.585 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.291 -4.699 0.086 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.278 -3.533 -2.525 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.803 -2.112 -1.591 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.892 -3.735 -0.866 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.273 -5.141 -1.286 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.243 -3.479 -0.652 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.689 -3.776 -2.349 1.00 0.00 H new ATOM 183 N ILE A 12 1.774 -1.346 0.931 1.00 0.00 N ATOM 184 CA ILE A 12 0.441 -1.322 1.525 1.00 0.00 C ATOM 185 C ILE A 12 -0.613 -1.584 0.454 1.00 0.00 C ATOM 186 O ILE A 12 -0.338 -1.458 -0.740 1.00 0.00 O ATOM 187 CB ILE A 12 0.188 0.040 2.182 1.00 0.00 C ATOM 188 CG1 ILE A 12 1.380 0.419 3.070 1.00 0.00 C ATOM 189 CG2 ILE A 12 -1.085 -0.019 3.033 1.00 0.00 C ATOM 190 CD1 ILE A 12 1.708 -0.727 4.032 1.00 0.00 C ATOM 0 H ILE A 12 2.016 -0.511 0.398 1.00 0.00 H new ATOM 0 HA ILE A 12 0.377 -2.102 2.283 1.00 0.00 H new ATOM 0 HB ILE A 12 0.065 0.791 1.402 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.248 0.643 2.450 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.150 1.323 3.634 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.258 0.952 3.497 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.934 -0.275 2.400 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.969 -0.776 3.809 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.556 -0.446 4.657 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.843 -0.931 4.664 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.959 -1.621 3.461 1.00 0.00 H new ATOM 202 N ARG A 13 -1.818 -1.954 0.885 1.00 0.00 N ATOM 203 CA ARG A 13 -2.903 -2.237 -0.052 1.00 0.00 C ATOM 204 C ARG A 13 -3.938 -1.122 -0.037 1.00 0.00 C ATOM 205 O ARG A 13 -4.597 -0.856 -1.042 1.00 0.00 O ATOM 206 CB ARG A 13 -3.575 -3.560 0.313 1.00 0.00 C ATOM 207 CG ARG A 13 -3.990 -4.297 -0.963 1.00 0.00 C ATOM 208 CD ARG A 13 -2.783 -5.038 -1.544 1.00 0.00 C ATOM 209 NE ARG A 13 -2.821 -4.998 -3.001 1.00 0.00 N ATOM 210 CZ ARG A 13 -1.716 -5.162 -3.722 1.00 0.00 C ATOM 211 NH1 ARG A 13 -1.774 -5.122 -5.024 1.00 0.00 N ATOM 212 NH2 ARG A 13 -0.572 -5.362 -3.125 1.00 0.00 N ATOM 0 H ARG A 13 -2.066 -2.064 1.868 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.478 -2.305 -1.053 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.891 -4.178 0.895 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.449 -3.375 0.938 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.791 -5.003 -0.743 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.381 -3.589 -1.693 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.860 -4.583 -1.184 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.783 -6.073 -1.201 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.710 -4.842 -3.475 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.668 -4.965 -5.490 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.926 -5.248 -5.576 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.527 -5.392 -2.106 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.276 -5.488 -3.677 1.00 0.00 H new ATOM 226 N ASN A 14 -4.069 -0.480 1.112 1.00 0.00 N ATOM 227 CA ASN A 14 -5.025 0.612 1.272 1.00 0.00 C ATOM 228 C ASN A 14 -4.333 1.852 1.828 1.00 0.00 C ATOM 229 O ASN A 14 -3.105 1.926 1.861 1.00 0.00 O ATOM 230 CB ASN A 14 -6.149 0.187 2.220 1.00 0.00 C ATOM 231 CG ASN A 14 -5.700 0.348 3.668 1.00 0.00 C ATOM 232 OD1 ASN A 14 -5.234 -0.610 4.284 1.00 0.00 O ATOM 233 ND2 ASN A 14 -5.816 1.510 4.252 1.00 0.00 N ATOM 0 H ASN A 14 -3.527 -0.693 1.950 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.443 0.850 0.294 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -7.038 0.791 2.037 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.424 -0.850 2.029 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.520 1.625 5.221 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.203 2.302 3.739 1.00 0.00 H new ATOM 240 N GLU A 15 -5.129 2.822 2.263 1.00 0.00 N ATOM 241 CA GLU A 15 -4.582 4.055 2.816 1.00 0.00 C ATOM 242 C GLU A 15 -5.702 4.961 3.317 1.00 0.00 C ATOM 243 O GLU A 15 -6.880 4.616 3.228 1.00 0.00 O ATOM 244 CB GLU A 15 -3.767 4.790 1.749 1.00 0.00 C ATOM 245 CG GLU A 15 -2.334 4.987 2.247 1.00 0.00 C ATOM 246 CD GLU A 15 -2.331 5.869 3.491 1.00 0.00 C ATOM 247 OE1 GLU A 15 -2.107 5.341 4.567 1.00 0.00 O ATOM 248 OE2 GLU A 15 -2.553 7.060 3.349 1.00 0.00 O ATOM 0 H GLU A 15 -6.148 2.780 2.244 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.935 3.799 3.655 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.765 4.219 0.820 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.223 5.755 1.529 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.883 4.021 2.475 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.728 5.445 1.465 1.00 0.00 H new ATOM 255 N ARG A 16 -5.325 6.122 3.844 1.00 0.00 N ATOM 256 CA ARG A 16 -6.305 7.071 4.358 1.00 0.00 C ATOM 257 C ARG A 16 -6.553 8.186 3.346 1.00 0.00 C ATOM 258 O ARG A 16 -7.683 8.641 3.173 1.00 0.00 O ATOM 259 CB ARG A 16 -5.809 7.674 5.673 1.00 0.00 C ATOM 260 CG ARG A 16 -6.820 8.707 6.176 1.00 0.00 C ATOM 261 CD ARG A 16 -6.772 8.765 7.704 1.00 0.00 C ATOM 262 NE ARG A 16 -7.682 9.792 8.198 1.00 0.00 N ATOM 263 CZ ARG A 16 -7.794 10.045 9.498 1.00 0.00 C ATOM 264 NH1 ARG A 16 -8.615 10.969 9.915 1.00 0.00 N ATOM 265 NH2 ARG A 16 -7.082 9.367 10.357 1.00 0.00 N ATOM 0 H ARG A 16 -4.355 6.426 3.926 1.00 0.00 H new ATOM 0 HA ARG A 16 -7.240 6.539 4.533 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.675 6.889 6.417 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.836 8.143 5.526 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -6.594 9.687 5.757 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.823 8.442 5.843 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.045 7.796 8.121 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.756 8.979 8.035 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.243 10.326 7.534 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -9.171 11.498 9.243 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.701 11.163 10.913 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.441 8.644 10.030 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.167 9.560 11.355 1.00 0.00 H new TER 279 ARG A 16