USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 170 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 NoAdj-H: A 10 ASNHD21 : A 10 ASN ND2 : A 6 LYS CE :(H bumps) USER MOD Single : A 1 GLU N :NH3+ -170:sc= 0 (180deg=-0.0846) USER MOD Single : A 2 MET CE :methyl -162:sc= -0.0397 (180deg=-0.482) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.154 K(o=-0.15,f=-1.4!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.699 -0.037 5.968 1.00 0.00 N ATOM 2 CA GLU A 1 2.498 -0.970 7.112 1.00 0.00 C ATOM 3 C GLU A 1 3.511 -0.709 8.192 1.00 0.00 C ATOM 4 O GLU A 1 3.196 -0.773 9.378 1.00 0.00 O ATOM 5 CB GLU A 1 2.648 -2.431 6.631 1.00 0.00 C ATOM 6 CG GLU A 1 2.475 -3.469 7.759 1.00 0.00 C ATOM 7 CD GLU A 1 1.052 -3.397 8.305 1.00 0.00 C ATOM 8 OE1 GLU A 1 0.156 -2.893 7.576 1.00 0.00 O ATOM 9 OE2 GLU A 1 0.841 -3.859 9.456 1.00 0.00 O ATOM 0 H1 GLU A 1 1.896 -0.114 5.312 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.764 0.938 6.323 1.00 0.00 H new ATOM 0 H3 GLU A 1 3.578 -0.283 5.470 1.00 0.00 H new ATOM 0 HA GLU A 1 1.496 -0.809 7.511 1.00 0.00 H new ATOM 0 HB2 GLU A 1 1.911 -2.626 5.852 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.632 -2.558 6.179 1.00 0.00 H new ATOM 0 HG2 GLU A 1 2.680 -4.470 7.380 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.192 -3.277 8.557 1.00 0.00 H new ATOM 18 N MET A 2 4.767 -0.405 7.792 1.00 0.00 N ATOM 19 CA MET A 2 5.799 -0.143 8.760 1.00 0.00 C ATOM 20 C MET A 2 6.417 1.173 8.400 1.00 0.00 C ATOM 21 O MET A 2 6.656 1.463 7.229 1.00 0.00 O ATOM 22 CB MET A 2 6.912 -1.212 8.764 1.00 0.00 C ATOM 23 CG MET A 2 6.417 -2.574 9.264 1.00 0.00 C ATOM 24 SD MET A 2 7.764 -3.772 9.506 1.00 0.00 S ATOM 25 CE MET A 2 8.080 -4.026 7.735 1.00 0.00 C ATOM 0 H MET A 2 5.064 -0.341 6.818 1.00 0.00 H new ATOM 0 HA MET A 2 5.345 -0.147 9.751 1.00 0.00 H new ATOM 0 HB2 MET A 2 7.309 -1.322 7.755 1.00 0.00 H new ATOM 0 HB3 MET A 2 7.734 -0.874 9.395 1.00 0.00 H new ATOM 0 HG2 MET A 2 5.885 -2.438 10.206 1.00 0.00 H new ATOM 0 HG3 MET A 2 5.701 -2.979 8.549 1.00 0.00 H new ATOM 0 HE1 MET A 2 8.644 -4.948 7.595 1.00 0.00 H new ATOM 0 HE2 MET A 2 7.131 -4.096 7.203 1.00 0.00 H new ATOM 0 HE3 MET A 2 8.655 -3.186 7.344 1.00 0.00 H new ATOM 35 N ARG A 3 6.707 2.004 9.427 1.00 0.00 N ATOM 36 CA ARG A 3 7.305 3.302 9.176 1.00 0.00 C ATOM 37 C ARG A 3 8.797 3.129 9.132 1.00 0.00 C ATOM 38 O ARG A 3 9.525 4.053 8.798 1.00 0.00 O ATOM 39 CB ARG A 3 6.988 4.365 10.250 1.00 0.00 C ATOM 40 CG ARG A 3 7.388 5.783 9.810 1.00 0.00 C ATOM 41 CD ARG A 3 6.932 6.860 10.801 1.00 0.00 C ATOM 42 NE ARG A 3 5.439 6.881 10.828 1.00 0.00 N ATOM 43 CZ ARG A 3 4.777 7.704 11.693 1.00 0.00 C ATOM 44 NH1 ARG A 3 5.477 8.518 12.535 1.00 0.00 N ATOM 45 NH2 ARG A 3 3.412 7.715 11.711 1.00 0.00 N ATOM 0 H ARG A 3 6.535 1.791 10.410 1.00 0.00 H new ATOM 0 HA ARG A 3 6.885 3.661 8.237 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.921 4.345 10.473 1.00 0.00 H new ATOM 0 HB3 ARG A 3 7.512 4.113 11.172 1.00 0.00 H new ATOM 0 HG2 ARG A 3 8.471 5.833 9.699 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.957 5.990 8.831 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.325 6.650 11.796 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.319 7.835 10.505 1.00 0.00 H new ATOM 0 HE ARG A 3 4.911 6.278 10.197 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.497 8.512 12.519 1.00 0.00 H new ATOM 0 HH12 ARG A 3 4.980 9.132 13.180 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.889 7.109 11.079 1.00 0.00 H new ATOM 0 HH22 ARG A 3 2.915 8.329 12.356 1.00 0.00 H new ATOM 59 N LEU A 4 9.292 1.923 9.482 1.00 0.00 N ATOM 60 CA LEU A 4 10.719 1.670 9.469 1.00 0.00 C ATOM 61 C LEU A 4 11.261 1.996 8.099 1.00 0.00 C ATOM 62 O LEU A 4 12.412 2.412 7.961 1.00 0.00 O ATOM 63 CB LEU A 4 11.081 0.209 9.805 1.00 0.00 C ATOM 64 CG LEU A 4 12.240 0.102 10.811 1.00 0.00 C ATOM 65 CD1 LEU A 4 13.524 0.744 10.258 1.00 0.00 C ATOM 66 CD2 LEU A 4 11.857 0.711 12.171 1.00 0.00 C ATOM 0 H LEU A 4 8.721 1.129 9.771 1.00 0.00 H new ATOM 0 HA LEU A 4 11.161 2.300 10.240 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.204 -0.294 10.212 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.352 -0.314 8.888 1.00 0.00 H new ATOM 0 HG LEU A 4 12.441 -0.958 10.966 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.323 0.651 10.993 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.817 0.238 9.338 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.343 1.799 10.050 1.00 0.00 H new ATOM 0 HD21 LEU A 4 12.697 0.620 12.860 1.00 0.00 H new ATOM 0 HD22 LEU A 4 11.607 1.764 12.041 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.995 0.181 12.577 1.00 0.00 H new ATOM 78 N SER A 5 10.433 1.817 7.044 1.00 0.00 N ATOM 79 CA SER A 5 10.871 2.145 5.708 1.00 0.00 C ATOM 80 C SER A 5 10.693 3.628 5.559 1.00 0.00 C ATOM 81 O SER A 5 9.839 4.095 4.808 1.00 0.00 O ATOM 82 CB SER A 5 10.052 1.447 4.606 1.00 0.00 C ATOM 83 OG SER A 5 10.284 0.044 4.638 1.00 0.00 O ATOM 0 H SER A 5 9.482 1.454 7.109 1.00 0.00 H new ATOM 0 HA SER A 5 11.902 1.812 5.588 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.991 1.651 4.747 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.327 1.847 3.630 1.00 0.00 H new ATOM 0 HG SER A 5 9.758 -0.391 3.935 1.00 0.00 H new ATOM 89 N LYS A 6 11.519 4.398 6.297 1.00 0.00 N ATOM 90 CA LYS A 6 11.432 5.835 6.265 1.00 0.00 C ATOM 91 C LYS A 6 12.814 6.368 6.256 1.00 0.00 C ATOM 92 O LYS A 6 13.215 7.115 5.369 1.00 0.00 O ATOM 93 CB LYS A 6 10.738 6.403 7.522 1.00 0.00 C ATOM 94 CG LYS A 6 11.083 7.874 7.842 1.00 0.00 C ATOM 95 CD LYS A 6 10.968 8.811 6.635 1.00 0.00 C ATOM 96 CE LYS A 6 11.758 10.118 6.821 1.00 0.00 C ATOM 0 H LYS A 6 12.244 4.031 6.913 1.00 0.00 H new ATOM 0 HA LYS A 6 10.856 6.121 5.385 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.659 6.317 7.395 1.00 0.00 H new ATOM 0 HB3 LYS A 6 11.008 5.786 8.379 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.421 8.230 8.631 1.00 0.00 H new ATOM 0 HG3 LYS A 6 12.099 7.923 8.233 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.330 8.296 5.745 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.918 9.047 6.462 1.00 0.00 H new ATOM 107 N PHE A 7 13.580 5.946 7.256 1.00 0.00 N ATOM 108 CA PHE A 7 14.919 6.400 7.433 1.00 0.00 C ATOM 109 C PHE A 7 15.705 6.214 6.164 1.00 0.00 C ATOM 110 O PHE A 7 16.471 7.094 5.777 1.00 0.00 O ATOM 111 CB PHE A 7 15.574 5.581 8.520 1.00 0.00 C ATOM 112 CG PHE A 7 14.837 5.634 9.784 1.00 0.00 C ATOM 113 CD1 PHE A 7 13.998 4.601 10.113 1.00 0.00 C ATOM 114 CD2 PHE A 7 14.961 6.709 10.626 1.00 0.00 C ATOM 115 CE1 PHE A 7 13.292 4.637 11.270 1.00 0.00 C ATOM 116 CE2 PHE A 7 14.247 6.745 11.786 1.00 0.00 C ATOM 117 CZ PHE A 7 13.415 5.705 12.101 1.00 0.00 C ATOM 0 H PHE A 7 13.271 5.276 7.960 1.00 0.00 H new ATOM 0 HA PHE A 7 14.901 7.457 7.699 1.00 0.00 H new ATOM 0 HB2 PHE A 7 15.652 4.544 8.192 1.00 0.00 H new ATOM 0 HB3 PHE A 7 16.590 5.942 8.680 1.00 0.00 H new ATOM 0 HD1 PHE A 7 13.899 3.756 9.448 1.00 0.00 H new ATOM 0 HD2 PHE A 7 15.622 7.524 10.371 1.00 0.00 H new ATOM 0 HE1 PHE A 7 12.635 3.820 11.530 1.00 0.00 H new ATOM 0 HE2 PHE A 7 14.337 7.590 12.453 1.00 0.00 H new ATOM 0 HZ PHE A 7 12.850 5.734 13.021 1.00 0.00 H new ATOM 127 N PHE A 8 15.536 5.062 5.476 1.00 0.00 N ATOM 128 CA PHE A 8 16.267 4.857 4.254 1.00 0.00 C ATOM 129 C PHE A 8 15.393 5.210 3.088 1.00 0.00 C ATOM 130 O PHE A 8 15.885 5.396 1.983 1.00 0.00 O ATOM 131 CB PHE A 8 16.805 3.433 4.066 1.00 0.00 C ATOM 132 CG PHE A 8 15.855 2.380 4.484 1.00 0.00 C ATOM 133 CD1 PHE A 8 14.933 1.874 3.602 1.00 0.00 C ATOM 134 CD2 PHE A 8 15.887 1.906 5.772 1.00 0.00 C ATOM 135 CE1 PHE A 8 14.056 0.904 4.004 1.00 0.00 C ATOM 136 CE2 PHE A 8 15.013 0.939 6.174 1.00 0.00 C ATOM 137 CZ PHE A 8 14.095 0.435 5.292 1.00 0.00 C ATOM 0 H PHE A 8 14.918 4.299 5.752 1.00 0.00 H new ATOM 0 HA PHE A 8 17.140 5.506 4.314 1.00 0.00 H new ATOM 0 HB2 PHE A 8 17.059 3.285 3.016 1.00 0.00 H new ATOM 0 HB3 PHE A 8 17.728 3.324 4.635 1.00 0.00 H new ATOM 0 HD1 PHE A 8 14.900 2.243 2.587 1.00 0.00 H new ATOM 0 HD2 PHE A 8 16.609 2.301 6.471 1.00 0.00 H new ATOM 0 HE1 PHE A 8 13.333 0.508 3.307 1.00 0.00 H new ATOM 0 HE2 PHE A 8 15.045 0.571 7.189 1.00 0.00 H new ATOM 0 HZ PHE A 8 13.403 -0.331 5.610 1.00 0.00 H new ATOM 147 N ARG A 9 14.066 5.308 3.305 1.00 0.00 N ATOM 148 CA ARG A 9 13.169 5.667 2.233 1.00 0.00 C ATOM 149 C ARG A 9 13.468 7.079 1.838 1.00 0.00 C ATOM 150 O ARG A 9 13.473 7.419 0.655 1.00 0.00 O ATOM 151 CB ARG A 9 11.691 5.572 2.623 1.00 0.00 C ATOM 152 CG ARG A 9 10.764 5.861 1.451 1.00 0.00 C ATOM 153 CD ARG A 9 10.348 7.325 1.402 1.00 0.00 C ATOM 154 NE ARG A 9 9.293 7.491 0.360 1.00 0.00 N ATOM 155 CZ ARG A 9 8.773 8.728 0.099 1.00 0.00 C ATOM 156 NH1 ARG A 9 9.219 9.818 0.790 1.00 0.00 N ATOM 157 NH2 ARG A 9 7.809 8.872 -0.855 1.00 0.00 N ATOM 0 H ARG A 9 13.615 5.143 4.205 1.00 0.00 H new ATOM 0 HA ARG A 9 13.329 4.963 1.417 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.483 4.574 3.010 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.484 6.276 3.429 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.263 5.594 0.519 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.876 5.234 1.528 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.971 7.643 2.374 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.208 7.954 1.172 1.00 0.00 H new ATOM 0 HE ARG A 9 8.959 6.679 -0.159 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.941 9.710 1.502 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.830 10.740 0.594 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.477 8.058 -1.372 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.420 9.794 -1.051 1.00 0.00 H new ATOM 171 N ASN A 10 13.733 7.939 2.845 1.00 0.00 N ATOM 172 CA ASN A 10 14.036 9.321 2.584 1.00 0.00 C ATOM 173 C ASN A 10 15.274 9.368 1.734 1.00 0.00 C ATOM 174 O ASN A 10 15.393 10.214 0.850 1.00 0.00 O ATOM 175 CB ASN A 10 14.262 10.139 3.872 1.00 0.00 C ATOM 176 CG ASN A 10 12.961 10.305 4.653 1.00 0.00 C ATOM 177 OD1 ASN A 10 11.932 10.668 4.084 1.00 0.00 O ATOM 178 ND2 ASN A 10 13.001 10.024 5.989 1.00 0.00 N ATOM 0 H ASN A 10 13.738 7.682 3.832 1.00 0.00 H new ATOM 0 HA ASN A 10 13.182 9.770 2.077 1.00 0.00 H new ATOM 0 HB2 ASN A 10 15.004 9.642 4.497 1.00 0.00 H new ATOM 0 HB3 ASN A 10 14.665 11.119 3.618 1.00 0.00 H new ATOM 0 HD22 ASN A 10 13.875 9.726 6.421 1.00 0.00 H new ATOM 184 N PHE A 11 16.247 8.461 2.001 1.00 0.00 N ATOM 185 CA PHE A 11 17.438 8.423 1.189 1.00 0.00 C ATOM 186 C PHE A 11 17.025 7.975 -0.191 1.00 0.00 C ATOM 187 O PHE A 11 17.320 8.648 -1.177 1.00 0.00 O ATOM 188 CB PHE A 11 18.514 7.447 1.717 1.00 0.00 C ATOM 189 CG PHE A 11 19.386 8.049 2.769 1.00 0.00 C ATOM 190 CD1 PHE A 11 19.357 7.584 4.066 1.00 0.00 C ATOM 191 CD2 PHE A 11 20.232 9.088 2.450 1.00 0.00 C ATOM 192 CE1 PHE A 11 20.160 8.151 5.028 1.00 0.00 C ATOM 193 CE2 PHE A 11 21.033 9.654 3.410 1.00 0.00 C ATOM 194 CZ PHE A 11 20.999 9.186 4.699 1.00 0.00 C ATOM 0 H PHE A 11 16.213 7.775 2.755 1.00 0.00 H new ATOM 0 HA PHE A 11 17.883 9.418 1.200 1.00 0.00 H new ATOM 0 HB2 PHE A 11 18.025 6.561 2.122 1.00 0.00 H new ATOM 0 HB3 PHE A 11 19.135 7.116 0.885 1.00 0.00 H new ATOM 0 HD1 PHE A 11 18.699 6.769 4.329 1.00 0.00 H new ATOM 0 HD2 PHE A 11 20.265 9.460 1.437 1.00 0.00 H new ATOM 0 HE1 PHE A 11 20.130 7.782 6.042 1.00 0.00 H new ATOM 0 HE2 PHE A 11 21.691 10.470 3.150 1.00 0.00 H new ATOM 0 HZ PHE A 11 21.631 9.631 5.453 1.00 0.00 H new ATOM 204 N ILE A 12 16.306 6.821 -0.268 1.00 0.00 N ATOM 205 CA ILE A 12 15.827 6.309 -1.522 1.00 0.00 C ATOM 206 C ILE A 12 15.283 4.932 -1.275 1.00 0.00 C ATOM 207 O ILE A 12 15.875 4.125 -0.558 1.00 0.00 O ATOM 208 CB ILE A 12 16.879 6.212 -2.597 1.00 0.00 C ATOM 209 CG1 ILE A 12 16.279 5.642 -3.884 1.00 0.00 C ATOM 210 CG2 ILE A 12 18.060 5.360 -2.085 1.00 0.00 C ATOM 211 CD1 ILE A 12 17.217 5.810 -5.066 1.00 0.00 C ATOM 0 H ILE A 12 16.061 6.249 0.540 1.00 0.00 H new ATOM 0 HA ILE A 12 15.076 7.011 -1.886 1.00 0.00 H new ATOM 0 HB ILE A 12 17.255 7.207 -2.833 1.00 0.00 H new ATOM 0 HG12 ILE A 12 16.057 4.584 -3.744 1.00 0.00 H new ATOM 0 HG13 ILE A 12 15.334 6.141 -4.096 1.00 0.00 H new ATOM 0 HG21 ILE A 12 18.821 5.289 -2.862 1.00 0.00 H new ATOM 0 HG22 ILE A 12 18.488 5.827 -1.198 1.00 0.00 H new ATOM 0 HG23 ILE A 12 17.705 4.361 -1.833 1.00 0.00 H new ATOM 0 HD11 ILE A 12 16.754 5.393 -5.960 1.00 0.00 H new ATOM 0 HD12 ILE A 12 17.419 6.870 -5.223 1.00 0.00 H new ATOM 0 HD13 ILE A 12 18.153 5.289 -4.865 1.00 0.00 H new ATOM 223 N LEU A 13 14.113 4.641 -1.877 1.00 0.00 N ATOM 224 CA LEU A 13 13.506 3.347 -1.727 1.00 0.00 C ATOM 225 C LEU A 13 13.197 2.855 -3.108 1.00 0.00 C ATOM 226 O LEU A 13 12.466 3.498 -3.860 1.00 0.00 O ATOM 227 CB LEU A 13 12.198 3.381 -0.917 1.00 0.00 C ATOM 228 CG LEU A 13 11.676 1.980 -0.557 1.00 0.00 C ATOM 229 CD1 LEU A 13 11.154 1.937 0.887 1.00 0.00 C ATOM 230 CD2 LEU A 13 10.602 1.510 -1.553 1.00 0.00 C ATOM 0 H LEU A 13 13.590 5.292 -2.462 1.00 0.00 H new ATOM 0 HA LEU A 13 14.195 2.701 -1.183 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.360 3.949 -0.001 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.436 3.910 -1.490 1.00 0.00 H new ATOM 0 HG LEU A 13 12.514 1.287 -0.627 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.791 0.934 1.113 1.00 0.00 H new ATOM 0 HD12 LEU A 13 11.961 2.195 1.573 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.339 2.652 1.001 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.254 0.517 -1.271 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.763 2.206 -1.539 1.00 0.00 H new ATOM 0 HD23 LEU A 13 11.027 1.474 -2.556 1.00 0.00 H new ATOM 242 N GLN A 14 13.763 1.688 -3.470 1.00 0.00 N ATOM 243 CA GLN A 14 13.525 1.125 -4.773 1.00 0.00 C ATOM 244 C GLN A 14 13.209 -0.312 -4.543 1.00 0.00 C ATOM 245 O GLN A 14 13.471 -1.170 -5.383 1.00 0.00 O ATOM 246 CB GLN A 14 14.739 1.218 -5.714 1.00 0.00 C ATOM 247 CG GLN A 14 15.015 2.659 -6.145 1.00 0.00 C ATOM 248 CD GLN A 14 16.334 2.701 -6.908 1.00 0.00 C ATOM 249 OE1 GLN A 14 17.241 1.916 -6.652 1.00 0.00 O ATOM 250 NE2 GLN A 14 16.445 3.642 -7.877 1.00 0.00 N ATOM 0 H GLN A 14 14.379 1.137 -2.872 1.00 0.00 H new ATOM 0 HA GLN A 14 12.722 1.680 -5.258 1.00 0.00 H new ATOM 0 HB2 GLN A 14 15.619 0.814 -5.213 1.00 0.00 H new ATOM 0 HB3 GLN A 14 14.563 0.602 -6.596 1.00 0.00 H new ATOM 0 HG2 GLN A 14 14.204 3.027 -6.774 1.00 0.00 H new ATOM 0 HG3 GLN A 14 15.063 3.311 -5.273 1.00 0.00 H new ATOM 0 HE21 GLN A 14 15.669 4.278 -8.062 1.00 0.00 H new ATOM 0 HE22 GLN A 14 17.304 3.714 -8.422 1.00 0.00 H new ATOM 259 N ARG A 15 12.640 -0.599 -3.356 1.00 0.00 N ATOM 260 CA ARG A 15 12.298 -1.950 -3.009 1.00 0.00 C ATOM 261 C ARG A 15 11.228 -2.429 -3.950 1.00 0.00 C ATOM 262 O ARG A 15 11.245 -3.579 -4.386 1.00 0.00 O ATOM 263 CB ARG A 15 11.769 -2.102 -1.566 1.00 0.00 C ATOM 264 CG ARG A 15 12.835 -1.799 -0.509 1.00 0.00 C ATOM 265 CD ARG A 15 13.955 -2.843 -0.483 1.00 0.00 C ATOM 266 NE ARG A 15 14.870 -2.523 0.652 1.00 0.00 N ATOM 267 CZ ARG A 15 15.972 -3.294 0.889 1.00 0.00 C ATOM 268 NH1 ARG A 15 16.241 -4.367 0.091 1.00 0.00 N ATOM 269 NH2 ARG A 15 16.803 -2.989 1.927 1.00 0.00 N ATOM 0 H ARG A 15 12.418 0.095 -2.642 1.00 0.00 H new ATOM 0 HA ARG A 15 13.213 -2.537 -3.084 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.921 -1.433 -1.422 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.401 -3.118 -1.424 1.00 0.00 H new ATOM 0 HG2 ARG A 15 13.264 -0.816 -0.703 1.00 0.00 H new ATOM 0 HG3 ARG A 15 12.364 -1.753 0.473 1.00 0.00 H new ATOM 0 HD2 ARG A 15 13.539 -3.843 -0.364 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.503 -2.836 -1.425 1.00 0.00 H new ATOM 0 HE ARG A 15 14.671 -1.724 1.254 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.619 -4.595 -0.684 1.00 0.00 H new ATOM 0 HH12 ARG A 15 17.065 -4.942 0.270 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.600 -2.187 2.524 1.00 0.00 H new ATOM 0 HH22 ARG A 15 17.627 -3.563 2.106 1.00 0.00 H new ATOM 283 N LYS A 16 10.266 -1.527 -4.270 1.00 0.00 N ATOM 284 CA LYS A 16 9.172 -1.844 -5.167 1.00 0.00 C ATOM 285 C LYS A 16 8.252 -2.825 -4.490 1.00 0.00 C ATOM 286 O LYS A 16 7.243 -2.434 -3.907 1.00 0.00 O ATOM 287 CB LYS A 16 9.610 -2.410 -6.543 1.00 0.00 C ATOM 288 CG LYS A 16 10.541 -1.460 -7.307 1.00 0.00 C ATOM 289 CD LYS A 16 9.877 -0.125 -7.657 1.00 0.00 C ATOM 290 CE LYS A 16 10.800 0.795 -8.456 1.00 0.00 C ATOM 291 NZ LYS A 16 10.119 2.074 -8.756 1.00 0.00 N ATOM 0 H LYS A 16 10.244 -0.574 -3.907 1.00 0.00 H new ATOM 0 HA LYS A 16 8.669 -0.901 -5.381 1.00 0.00 H new ATOM 0 HB2 LYS A 16 10.115 -3.364 -6.394 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.725 -2.608 -7.148 1.00 0.00 H new ATOM 0 HG2 LYS A 16 11.430 -1.271 -6.706 1.00 0.00 H new ATOM 0 HG3 LYS A 16 10.874 -1.946 -8.224 1.00 0.00 H new ATOM 0 HD2 LYS A 16 8.970 -0.313 -8.232 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.574 0.378 -6.739 1.00 0.00 H new ATOM 0 HE2 LYS A 16 11.712 0.985 -7.891 1.00 0.00 H new ATOM 0 HE3 LYS A 16 11.096 0.307 -9.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.758 2.689 -9.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.261 1.888 -9.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.858 2.546 -7.866 1.00 0.00 H new ATOM 305 N LYS A 17 8.583 -4.127 -4.549 1.00 0.00 N ATOM 306 CA LYS A 17 7.741 -5.121 -3.932 1.00 0.00 C ATOM 307 C LYS A 17 8.577 -6.391 -3.738 1.00 0.00 C ATOM 308 O LYS A 17 9.569 -6.577 -4.498 1.00 0.00 O ATOM 309 CB LYS A 17 6.496 -5.477 -4.776 1.00 0.00 C ATOM 310 CG LYS A 17 6.849 -6.073 -6.145 1.00 0.00 C ATOM 311 CD LYS A 17 5.606 -6.400 -6.976 1.00 0.00 C ATOM 312 CE LYS A 17 5.955 -6.992 -8.342 1.00 0.00 C ATOM 313 NZ LYS A 17 4.722 -7.297 -9.100 1.00 0.00 N ATOM 314 OXT LYS A 17 8.234 -7.191 -2.824 1.00 0.00 O ATOM 0 H LYS A 17 9.415 -4.493 -5.012 1.00 0.00 H new ATOM 0 HA LYS A 17 7.380 -4.710 -2.989 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.881 -6.188 -4.224 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.894 -4.580 -4.921 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.475 -5.370 -6.694 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.437 -6.980 -6.003 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.981 -7.104 -6.427 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.017 -5.493 -7.116 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.571 -6.290 -8.904 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.544 -7.900 -8.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.974 -7.698 -10.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.149 -7.984 -8.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.175 -6.424 -9.239 1.00 0.00 H new TER 328 LYS A 17