USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 158 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 13 LYS H : A 13 LYS N : A 11 LEU O :(H bumps) USER MOD Set 1.1: A 4 SER OG : rot 87:sc= 2.2 USER MOD Set 1.2: A 9 SER OG : rot 45:sc= 1.14 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 50:sc= 1.05 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -161:sc=-0.00885 (180deg=-0.113) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -127:sc= -0.34 (180deg=-1.44) USER MOD ----------------------------------------------------------------- ATOM 48 N SER A 4 -13.863 4.190 -3.148 1.00 0.00 N ATOM 49 CA SER A 4 -13.345 4.030 -1.804 1.00 0.00 C ATOM 50 C SER A 4 -14.217 4.797 -0.820 1.00 0.00 C ATOM 51 O SER A 4 -14.139 6.021 -0.741 1.00 0.00 O ATOM 52 CB SER A 4 -11.904 4.529 -1.752 1.00 0.00 C ATOM 53 OG SER A 4 -11.112 3.605 -1.038 1.00 0.00 O ATOM 0 HA SER A 4 -13.361 2.976 -1.528 1.00 0.00 H new ATOM 0 HB2 SER A 4 -11.514 4.654 -2.762 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.863 5.507 -1.272 1.00 0.00 H new ATOM 0 HG SER A 4 -10.784 2.913 -1.650 1.00 0.00 H new ATOM 59 N GLN A 5 -15.049 4.073 -0.067 1.00 0.00 N ATOM 60 CA GLN A 5 -15.929 4.688 0.906 1.00 0.00 C ATOM 61 C GLN A 5 -16.444 3.633 1.875 1.00 0.00 C ATOM 62 O GLN A 5 -15.845 3.406 2.924 1.00 0.00 O ATOM 63 CB GLN A 5 -17.087 5.369 0.183 1.00 0.00 C ATOM 64 CG GLN A 5 -16.982 6.881 0.362 1.00 0.00 C ATOM 65 CD GLN A 5 -18.019 7.383 1.356 1.00 0.00 C ATOM 66 OE1 GLN A 5 -17.833 7.260 2.565 1.00 0.00 O ATOM 67 NE2 GLN A 5 -19.114 7.949 0.844 1.00 0.00 N ATOM 0 H GLN A 5 -15.125 3.057 -0.120 1.00 0.00 H new ATOM 0 HA GLN A 5 -15.381 5.439 1.475 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -17.067 5.116 -0.877 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -18.037 5.011 0.578 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -15.983 7.142 0.710 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -17.124 7.376 -0.599 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -19.222 8.028 -0.167 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -19.843 8.303 1.464 1.00 0.00 H new ATOM 76 N GLU A 6 -17.558 2.988 1.522 1.00 0.00 N ATOM 77 CA GLU A 6 -18.143 1.962 2.362 1.00 0.00 C ATOM 78 C GLU A 6 -18.190 0.639 1.610 1.00 0.00 C ATOM 79 O GLU A 6 -19.195 -0.067 1.655 1.00 0.00 O ATOM 80 CB GLU A 6 -19.544 2.393 2.787 1.00 0.00 C ATOM 81 CG GLU A 6 -20.470 2.379 1.575 1.00 0.00 C ATOM 82 CD GLU A 6 -21.715 1.548 1.852 1.00 0.00 C ATOM 83 OE1 GLU A 6 -22.144 1.542 3.026 1.00 0.00 O ATOM 84 OE2 GLU A 6 -22.215 0.935 0.884 1.00 0.00 O ATOM 0 H GLU A 6 -18.068 3.165 0.656 1.00 0.00 H new ATOM 0 HA GLU A 6 -17.531 1.826 3.254 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -19.925 1.722 3.557 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -19.512 3.392 3.222 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -20.758 3.399 1.321 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -19.941 1.973 0.713 1.00 0.00 H new ATOM 91 N THR A 7 -17.099 0.305 0.919 1.00 0.00 N ATOM 92 CA THR A 7 -17.025 -0.930 0.165 1.00 0.00 C ATOM 93 C THR A 7 -15.603 -1.150 -0.333 1.00 0.00 C ATOM 94 O THR A 7 -14.786 -1.752 0.360 1.00 0.00 O ATOM 95 CB THR A 7 -18.003 -0.871 -1.005 1.00 0.00 C ATOM 96 OG1 THR A 7 -19.208 -1.506 -0.642 1.00 0.00 O ATOM 97 CG2 THR A 7 -17.397 -1.582 -2.212 1.00 0.00 C ATOM 0 H THR A 7 -16.257 0.879 0.871 1.00 0.00 H new ATOM 0 HA THR A 7 -17.296 -1.767 0.808 1.00 0.00 H new ATOM 0 HB THR A 7 -18.203 0.170 -1.259 1.00 0.00 H new ATOM 0 HG1 THR A 7 -19.510 -1.163 0.225 1.00 0.00 H new ATOM 0 HG21 THR A 7 -18.096 -1.540 -3.048 1.00 0.00 H new ATOM 0 HG22 THR A 7 -16.465 -1.092 -2.493 1.00 0.00 H new ATOM 0 HG23 THR A 7 -17.197 -2.623 -1.958 1.00 0.00 H new ATOM 105 N PHE A 8 -15.309 -0.659 -1.539 1.00 0.00 N ATOM 106 CA PHE A 8 -13.990 -0.804 -2.120 1.00 0.00 C ATOM 107 C PHE A 8 -12.933 -0.349 -1.123 1.00 0.00 C ATOM 108 O PHE A 8 -11.760 -0.689 -1.261 1.00 0.00 O ATOM 109 CB PHE A 8 -13.909 0.015 -3.406 1.00 0.00 C ATOM 110 CG PHE A 8 -14.970 1.085 -3.506 1.00 0.00 C ATOM 111 CD1 PHE A 8 -15.349 1.804 -2.366 1.00 0.00 C ATOM 112 CD2 PHE A 8 -15.576 1.356 -4.738 1.00 0.00 C ATOM 113 CE1 PHE A 8 -16.334 2.794 -2.458 1.00 0.00 C ATOM 114 CE2 PHE A 8 -16.562 2.347 -4.831 1.00 0.00 C ATOM 115 CZ PHE A 8 -16.940 3.066 -3.691 1.00 0.00 C ATOM 0 H PHE A 8 -15.975 -0.157 -2.127 1.00 0.00 H new ATOM 0 HA PHE A 8 -13.807 -1.852 -2.359 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -12.926 0.482 -3.469 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -13.999 -0.655 -4.261 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -14.881 1.595 -1.415 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -15.284 0.801 -5.617 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -16.627 3.348 -1.578 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -17.030 2.556 -5.782 1.00 0.00 H new ATOM 0 HZ PHE A 8 -17.699 3.831 -3.762 1.00 0.00 H new ATOM 125 N SER A 9 -13.352 0.421 -0.116 1.00 0.00 N ATOM 126 CA SER A 9 -12.441 0.915 0.897 1.00 0.00 C ATOM 127 C SER A 9 -12.125 -0.193 1.892 1.00 0.00 C ATOM 128 O SER A 9 -11.073 -0.178 2.527 1.00 0.00 O ATOM 129 CB SER A 9 -13.069 2.113 1.602 1.00 0.00 C ATOM 130 OG SER A 9 -12.216 3.230 1.479 1.00 0.00 O ATOM 0 H SER A 9 -14.321 0.712 0.012 1.00 0.00 H new ATOM 0 HA SER A 9 -11.508 1.232 0.430 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.043 2.336 1.166 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.236 1.883 2.654 1.00 0.00 H new ATOM 0 HG SER A 9 -11.899 3.299 0.554 1.00 0.00 H new ATOM 136 N ASP A 10 -13.040 -1.156 2.026 1.00 0.00 N ATOM 137 CA ASP A 10 -12.855 -2.264 2.941 1.00 0.00 C ATOM 138 C ASP A 10 -11.665 -3.103 2.500 1.00 0.00 C ATOM 139 O ASP A 10 -11.054 -3.792 3.313 1.00 0.00 O ATOM 140 CB ASP A 10 -14.127 -3.107 2.982 1.00 0.00 C ATOM 141 CG ASP A 10 -14.491 -3.473 4.413 1.00 0.00 C ATOM 142 OD1 ASP A 10 -13.896 -4.450 4.918 1.00 0.00 O ATOM 143 OD2 ASP A 10 -15.357 -2.770 4.977 1.00 0.00 O ATOM 0 H ASP A 10 -13.917 -1.183 1.506 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.655 -1.884 3.943 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.948 -2.556 2.524 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -13.985 -4.015 2.395 1.00 0.00 H new ATOM 148 N LEU A 11 -11.337 -3.044 1.206 1.00 0.00 N ATOM 149 CA LEU A 11 -10.224 -3.798 0.664 1.00 0.00 C ATOM 150 C LEU A 11 -8.940 -2.992 0.800 1.00 0.00 C ATOM 151 O LEU A 11 -8.358 -2.925 1.881 1.00 0.00 O ATOM 152 CB LEU A 11 -10.501 -4.131 -0.799 1.00 0.00 C ATOM 153 CG LEU A 11 -11.639 -3.254 -1.314 1.00 0.00 C ATOM 154 CD1 LEU A 11 -12.653 -3.028 -0.196 1.00 0.00 C ATOM 155 CD2 LEU A 11 -11.079 -1.911 -1.772 1.00 0.00 C ATOM 0 H LEU A 11 -11.834 -2.477 0.519 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.106 -4.729 1.219 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.604 -3.969 -1.396 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -10.765 -5.184 -0.900 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.128 -3.749 -2.153 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.466 -2.402 -0.563 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.054 -3.987 0.131 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -12.165 -2.533 0.644 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.891 -1.284 -2.140 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.590 -1.416 -0.933 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.355 -2.072 -2.571 1.00 0.00 H new ATOM 167 N TRP A 12 -8.498 -2.379 -0.300 1.00 0.00 N ATOM 168 CA TRP A 12 -7.288 -1.581 -0.293 1.00 0.00 C ATOM 169 C TRP A 12 -6.536 -1.793 1.013 1.00 0.00 C ATOM 170 O TRP A 12 -5.309 -1.868 1.020 1.00 0.00 O ATOM 171 CB TRP A 12 -7.649 -0.110 -0.478 1.00 0.00 C ATOM 172 CG TRP A 12 -8.839 0.142 -1.347 1.00 0.00 C ATOM 173 CD1 TRP A 12 -9.852 0.987 -1.056 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.164 -0.438 -2.646 1.00 0.00 C ATOM 175 NE1 TRP A 12 -10.776 0.969 -2.079 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.401 0.105 -3.088 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.541 -1.368 -3.497 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -10.988 -0.254 -4.305 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -9.121 -1.735 -4.720 1.00 0.00 C ATOM 180 CH2 TRP A 12 -10.341 -1.181 -5.126 1.00 0.00 C ATOM 0 H TRP A 12 -8.967 -2.425 -1.205 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.641 -1.889 -1.114 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.834 0.330 0.502 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.790 0.409 -0.904 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -9.927 1.585 -0.160 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -11.631 1.525 -2.089 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.599 -1.807 -3.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -11.930 0.180 -4.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.622 -2.452 -5.355 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -10.780 -1.469 -6.070 1.00 0.00 H new ATOM 191 N LYS A 13 -7.275 -1.889 2.120 1.00 0.00 N ATOM 192 CA LYS A 13 -6.674 -2.091 3.423 1.00 0.00 C ATOM 193 C LYS A 13 -5.680 -3.242 3.363 1.00 0.00 C ATOM 194 O LYS A 13 -4.963 -3.497 4.327 1.00 0.00 O ATOM 195 CB LYS A 13 -7.768 -2.377 4.448 1.00 0.00 C ATOM 196 CG LYS A 13 -7.251 -2.054 5.847 1.00 0.00 C ATOM 197 CD LYS A 13 -8.378 -2.231 6.860 1.00 0.00 C ATOM 198 CE LYS A 13 -7.884 -1.830 8.247 1.00 0.00 C ATOM 199 NZ LYS A 13 -8.684 -0.723 8.793 1.00 0.00 N ATOM 0 HA LYS A 13 -6.138 -1.190 3.722 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.652 -1.779 4.228 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.069 -3.423 4.392 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.416 -2.709 6.098 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.875 -1.031 5.880 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.235 -1.620 6.577 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.715 -3.268 6.868 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.938 -2.687 8.918 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.837 -1.534 8.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.328 -0.470 9.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.612 0.101 8.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.679 -1.017 8.866 1.00 0.00 H new ATOM 213 N LEU A 14 -5.638 -3.937 2.223 1.00 0.00 N ATOM 214 CA LEU A 14 -4.734 -5.055 2.042 1.00 0.00 C ATOM 215 C LEU A 14 -3.441 -4.574 1.398 1.00 0.00 C ATOM 216 O LEU A 14 -2.374 -5.128 1.654 1.00 0.00 O ATOM 217 CB LEU A 14 -5.406 -6.117 1.177 1.00 0.00 C ATOM 218 CG LEU A 14 -5.923 -5.474 -0.107 1.00 0.00 C ATOM 219 CD1 LEU A 14 -7.092 -4.551 0.221 1.00 0.00 C ATOM 220 CD2 LEU A 14 -4.804 -4.667 -0.758 1.00 0.00 C ATOM 0 H LEU A 14 -6.226 -3.737 1.414 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.493 -5.493 3.011 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.697 -6.910 0.939 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.229 -6.578 1.723 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.257 -6.252 -0.794 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.461 -4.092 -0.696 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.892 -5.128 0.686 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.760 -3.773 0.908 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.173 -4.208 -1.675 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.470 -3.889 -0.072 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.969 -5.327 -0.993 1.00 0.00 H new ATOM 232 N LEU A 15 -3.538 -3.540 0.560 1.00 0.00 N ATOM 233 CA LEU A 15 -2.380 -2.990 -0.115 1.00 0.00 C ATOM 234 C LEU A 15 -1.915 -1.729 0.600 1.00 0.00 C ATOM 235 O LEU A 15 -0.757 -1.335 0.479 1.00 0.00 O ATOM 236 CB LEU A 15 -2.734 -2.688 -1.568 1.00 0.00 C ATOM 237 CG LEU A 15 -4.078 -1.969 -1.625 1.00 0.00 C ATOM 238 CD1 LEU A 15 -3.984 -0.651 -0.862 1.00 0.00 C ATOM 239 CD2 LEU A 15 -4.445 -1.690 -3.080 1.00 0.00 C ATOM 0 H LEU A 15 -4.416 -3.070 0.337 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.566 -3.715 -0.096 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.959 -2.070 -2.021 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.780 -3.613 -2.142 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.845 -2.597 -1.171 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.945 -0.138 -0.903 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.723 -0.850 0.177 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.217 -0.022 -1.315 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.405 -1.176 -3.121 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.678 -1.063 -3.535 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.514 -2.632 -3.625 1.00 0.00 H new ATOM 251 N LYS A 16 -2.823 -1.095 1.346 1.00 0.00 N ATOM 252 CA LYS A 16 -2.501 0.116 2.074 1.00 0.00 C ATOM 253 C LYS A 16 -1.101 0.010 2.662 1.00 0.00 C ATOM 254 O LYS A 16 -0.485 1.022 2.990 1.00 0.00 O ATOM 255 CB LYS A 16 -3.534 0.335 3.176 1.00 0.00 C ATOM 256 CG LYS A 16 -2.830 0.391 4.529 1.00 0.00 C ATOM 257 CD LYS A 16 -2.361 -1.008 4.917 1.00 0.00 C ATOM 258 CE LYS A 16 -3.446 -1.700 5.737 1.00 0.00 C ATOM 259 NZ LYS A 16 -3.475 -1.185 7.115 1.00 0.00 N ATOM 0 H LYS A 16 -3.787 -1.408 1.456 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.524 0.969 1.396 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.079 1.262 2.999 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.267 -0.472 3.168 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.979 1.071 4.480 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.508 0.782 5.288 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.140 -1.590 4.022 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.438 -0.947 5.494 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.417 -1.545 5.267 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.267 -2.775 5.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.971 -1.863 7.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.502 -1.056 7.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.973 -0.272 7.134 1.00 0.00 H new ATOM 273 N LYS A 17 -0.599 -1.220 2.794 1.00 0.00 N ATOM 274 CA LYS A 17 0.724 -1.449 3.341 1.00 0.00 C ATOM 275 C LYS A 17 1.753 -1.458 2.219 1.00 0.00 C ATOM 276 O LYS A 17 2.954 -1.428 2.476 1.00 0.00 O ATOM 277 CB LYS A 17 0.738 -2.775 4.097 1.00 0.00 C ATOM 278 CG LYS A 17 0.770 -3.929 3.099 1.00 0.00 C ATOM 279 CD LYS A 17 1.080 -5.230 3.834 1.00 0.00 C ATOM 280 CE LYS A 17 0.927 -6.406 2.874 1.00 0.00 C ATOM 281 NZ LYS A 17 2.051 -7.345 3.006 1.00 0.00 N ATOM 0 H LYS A 17 -1.097 -2.069 2.526 1.00 0.00 H new ATOM 0 HA LYS A 17 0.979 -0.647 4.034 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.607 -2.823 4.753 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.145 -2.853 4.732 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.189 -4.008 2.587 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.525 -3.742 2.335 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.094 -5.202 4.233 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.407 -5.350 4.683 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.010 -6.925 3.076 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.874 -6.039 1.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.923 -8.135 2.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.942 -6.853 2.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.085 -7.712 3.979 1.00 0.00 H new ATOM 295 N TRP A 18 1.280 -1.498 0.972 1.00 0.00 N ATOM 296 CA TRP A 18 2.162 -1.508 -0.177 1.00 0.00 C ATOM 297 C TRP A 18 2.850 -0.157 -0.315 1.00 0.00 C ATOM 298 O TRP A 18 4.059 -0.092 -0.526 1.00 0.00 O ATOM 299 CB TRP A 18 1.359 -1.836 -1.432 1.00 0.00 C ATOM 300 CG TRP A 18 0.186 -0.942 -1.680 1.00 0.00 C ATOM 301 CD1 TRP A 18 -0.672 -1.049 -2.718 1.00 0.00 C ATOM 302 CD2 TRP A 18 -0.279 0.198 -0.895 1.00 0.00 C ATOM 303 NE1 TRP A 18 -1.629 -0.061 -2.630 1.00 0.00 N ATOM 304 CE2 TRP A 18 -1.434 0.739 -1.523 1.00 0.00 C ATOM 305 CE3 TRP A 18 0.157 0.831 0.283 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -2.118 1.845 -1.012 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -0.523 1.942 0.804 1.00 0.00 C ATOM 308 CH2 TRP A 18 -1.658 2.450 0.161 1.00 0.00 C ATOM 0 H TRP A 18 0.287 -1.524 0.741 1.00 0.00 H new ATOM 0 HA TRP A 18 2.929 -2.271 -0.042 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.024 -1.787 -2.294 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.005 -2.864 -1.361 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.617 -1.795 -3.497 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -2.388 0.063 -3.300 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.030 0.455 0.795 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -2.992 2.228 -1.518 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -0.167 2.410 1.710 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -2.176 3.305 0.569 1.00 0.00 H new ATOM 319 N LYS A 19 2.075 0.923 -0.194 1.00 0.00 N ATOM 320 CA LYS A 19 2.613 2.264 -0.305 1.00 0.00 C ATOM 321 C LYS A 19 3.401 2.612 0.951 1.00 0.00 C ATOM 322 O LYS A 19 3.992 3.685 1.038 1.00 0.00 O ATOM 323 CB LYS A 19 1.471 3.254 -0.518 1.00 0.00 C ATOM 324 CG LYS A 19 1.968 4.431 -1.351 1.00 0.00 C ATOM 325 CD LYS A 19 0.794 5.344 -1.694 1.00 0.00 C ATOM 326 CE LYS A 19 1.312 6.603 -2.382 1.00 0.00 C ATOM 327 NZ LYS A 19 0.259 7.234 -3.192 1.00 0.00 N ATOM 0 H LYS A 19 1.071 0.886 -0.019 1.00 0.00 H new ATOM 0 HA LYS A 19 3.288 2.318 -1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.639 2.763 -1.023 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.097 3.607 0.443 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.725 4.987 -0.799 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.441 4.070 -2.264 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.093 4.823 -2.346 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.250 5.610 -0.788 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.671 7.309 -1.633 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.162 6.351 -3.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.638 8.088 -3.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.066 6.566 -3.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.541 7.494 -2.580 1.00 0.00 H new ATOM 341 N MET A 20 3.407 1.700 1.926 1.00 0.00 N ATOM 342 CA MET A 20 4.119 1.917 3.169 1.00 0.00 C ATOM 343 C MET A 20 5.488 1.255 3.104 1.00 0.00 C ATOM 344 O MET A 20 5.779 0.514 2.168 1.00 0.00 O ATOM 345 CB MET A 20 3.301 1.353 4.327 1.00 0.00 C ATOM 346 CG MET A 20 2.066 2.222 4.549 1.00 0.00 C ATOM 347 SD MET A 20 2.417 3.810 5.344 1.00 0.00 S ATOM 348 CE MET A 20 2.382 4.879 3.884 1.00 0.00 C ATOM 0 H MET A 20 2.922 0.804 1.870 1.00 0.00 H new ATOM 0 HA MET A 20 4.262 2.986 3.328 1.00 0.00 H new ATOM 0 HB2 MET A 20 3.003 0.327 4.110 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.906 1.324 5.233 1.00 0.00 H new ATOM 0 HG2 MET A 20 1.587 2.407 3.588 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.352 1.671 5.161 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.302 5.461 3.837 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.294 4.267 2.987 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.529 5.554 3.948 1.00 0.00 H new