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 88:sc= 1.81 USER MOD Set 1.2: A 9 SER OG : rot 13:sc= 0.38 USER MOD Single : A 5 GLN : amide:sc= -4.7! C(o=-4.7!,f=-4.7!) USER MOD Single : A 7 THR OG1 : rot 42:sc= 0.785 USER MOD Single : A 13 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.327) 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 Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -146:sc= -2.08! (180deg=-4.04!) USER MOD ----------------------------------------------------------------- ATOM 48 N SER A 4 -11.663 7.235 -0.978 1.00 0.00 N ATOM 49 CA SER A 4 -11.429 6.074 -0.143 1.00 0.00 C ATOM 50 C SER A 4 -12.008 6.310 1.245 1.00 0.00 C ATOM 51 O SER A 4 -11.427 7.038 2.046 1.00 0.00 O ATOM 52 CB SER A 4 -9.930 5.798 -0.065 1.00 0.00 C ATOM 53 OG SER A 4 -9.700 4.413 -0.195 1.00 0.00 O ATOM 0 HA SER A 4 -11.923 5.204 -0.577 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.408 6.340 -0.854 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.532 6.156 0.885 1.00 0.00 H new ATOM 0 HG SER A 4 -9.607 4.184 -1.143 1.00 0.00 H new ATOM 59 N GLN A 5 -13.156 5.690 1.527 1.00 0.00 N ATOM 60 CA GLN A 5 -13.806 5.836 2.815 1.00 0.00 C ATOM 61 C GLN A 5 -14.747 4.664 3.054 1.00 0.00 C ATOM 62 O GLN A 5 -14.321 3.608 3.514 1.00 0.00 O ATOM 63 CB GLN A 5 -14.568 7.158 2.851 1.00 0.00 C ATOM 64 CG GLN A 5 -13.577 8.315 2.945 1.00 0.00 C ATOM 65 CD GLN A 5 -12.583 8.087 4.074 1.00 0.00 C ATOM 66 OE1 GLN A 5 -11.394 8.361 3.921 1.00 0.00 O ATOM 67 NE2 GLN A 5 -13.072 7.584 5.210 1.00 0.00 N ATOM 0 H GLN A 5 -13.650 5.082 0.873 1.00 0.00 H new ATOM 0 HA GLN A 5 -13.057 5.841 3.607 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -15.180 7.262 1.955 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -15.246 7.176 3.704 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -13.043 8.420 2.000 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -14.115 9.248 3.112 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -14.067 7.373 5.288 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -12.451 7.411 6.000 1.00 0.00 H new ATOM 76 N GLU A 6 -16.031 4.853 2.740 1.00 0.00 N ATOM 77 CA GLU A 6 -17.021 3.811 2.921 1.00 0.00 C ATOM 78 C GLU A 6 -17.563 3.367 1.570 1.00 0.00 C ATOM 79 O GLU A 6 -18.763 3.151 1.419 1.00 0.00 O ATOM 80 CB GLU A 6 -18.147 4.331 3.810 1.00 0.00 C ATOM 81 CG GLU A 6 -18.921 5.416 3.069 1.00 0.00 C ATOM 82 CD GLU A 6 -19.329 6.536 4.015 1.00 0.00 C ATOM 83 OE1 GLU A 6 -19.813 6.200 5.117 1.00 0.00 O ATOM 84 OE2 GLU A 6 -19.148 7.708 3.619 1.00 0.00 O ATOM 0 H GLU A 6 -16.401 5.724 2.359 1.00 0.00 H new ATOM 0 HA GLU A 6 -16.560 2.949 3.404 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.816 3.515 4.083 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -17.737 4.731 4.737 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -18.307 5.820 2.264 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -19.809 4.984 2.607 1.00 0.00 H new ATOM 91 N THR A 7 -16.673 3.231 0.584 1.00 0.00 N ATOM 92 CA THR A 7 -17.068 2.812 -0.746 1.00 0.00 C ATOM 93 C THR A 7 -15.845 2.366 -1.534 1.00 0.00 C ATOM 94 O THR A 7 -15.440 1.208 -1.454 1.00 0.00 O ATOM 95 CB THR A 7 -17.774 3.966 -1.452 1.00 0.00 C ATOM 96 OG1 THR A 7 -19.167 3.846 -1.271 1.00 0.00 O ATOM 97 CG2 THR A 7 -17.450 3.925 -2.943 1.00 0.00 C ATOM 0 H THR A 7 -15.674 3.407 0.691 1.00 0.00 H new ATOM 0 HA THR A 7 -17.756 1.969 -0.676 1.00 0.00 H new ATOM 0 HB THR A 7 -17.433 4.912 -1.032 1.00 0.00 H new ATOM 0 HG1 THR A 7 -19.355 3.588 -0.345 1.00 0.00 H new ATOM 0 HG21 THR A 7 -17.954 4.749 -3.448 1.00 0.00 H new ATOM 0 HG22 THR A 7 -16.373 4.017 -3.084 1.00 0.00 H new ATOM 0 HG23 THR A 7 -17.791 2.979 -3.364 1.00 0.00 H new ATOM 105 N PHE A 8 -15.256 3.289 -2.298 1.00 0.00 N ATOM 106 CA PHE A 8 -14.084 2.985 -3.094 1.00 0.00 C ATOM 107 C PHE A 8 -13.013 2.354 -2.217 1.00 0.00 C ATOM 108 O PHE A 8 -12.085 1.725 -2.722 1.00 0.00 O ATOM 109 CB PHE A 8 -13.567 4.265 -3.744 1.00 0.00 C ATOM 110 CG PHE A 8 -14.036 5.524 -3.054 1.00 0.00 C ATOM 111 CD1 PHE A 8 -14.128 5.563 -1.658 1.00 0.00 C ATOM 112 CD2 PHE A 8 -14.381 6.650 -3.811 1.00 0.00 C ATOM 113 CE1 PHE A 8 -14.566 6.729 -1.018 1.00 0.00 C ATOM 114 CE2 PHE A 8 -14.819 7.816 -3.171 1.00 0.00 C ATOM 115 CZ PHE A 8 -14.911 7.856 -1.774 1.00 0.00 C ATOM 0 H PHE A 8 -15.579 4.253 -2.376 1.00 0.00 H new ATOM 0 HA PHE A 8 -14.346 2.275 -3.878 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -12.477 4.247 -3.747 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -13.889 4.290 -4.785 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -13.861 4.694 -1.075 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -14.309 6.619 -4.888 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -14.638 6.759 0.059 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -15.086 8.685 -3.755 1.00 0.00 H new ATOM 0 HZ PHE A 8 -15.248 8.756 -1.280 1.00 0.00 H new ATOM 125 N SER A 9 -13.142 2.523 -0.899 1.00 0.00 N ATOM 126 CA SER A 9 -12.186 1.969 0.039 1.00 0.00 C ATOM 127 C SER A 9 -12.447 0.481 0.223 1.00 0.00 C ATOM 128 O SER A 9 -11.545 -0.268 0.594 1.00 0.00 O ATOM 129 CB SER A 9 -12.297 2.706 1.371 1.00 0.00 C ATOM 130 OG SER A 9 -11.183 3.555 1.531 1.00 0.00 O ATOM 0 H SER A 9 -13.905 3.042 -0.464 1.00 0.00 H new ATOM 0 HA SER A 9 -11.175 2.095 -0.348 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.218 3.287 1.402 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.344 1.991 2.192 1.00 0.00 H new ATOM 0 HG SER A 9 -10.703 3.629 0.680 1.00 0.00 H new ATOM 136 N ASP A 10 -13.684 0.052 -0.039 1.00 0.00 N ATOM 137 CA ASP A 10 -14.055 -1.341 0.099 1.00 0.00 C ATOM 138 C ASP A 10 -13.298 -2.179 -0.922 1.00 0.00 C ATOM 139 O ASP A 10 -13.096 -3.374 -0.719 1.00 0.00 O ATOM 140 CB ASP A 10 -15.562 -1.486 -0.093 1.00 0.00 C ATOM 141 CG ASP A 10 -16.132 -2.538 0.849 1.00 0.00 C ATOM 142 OD1 ASP A 10 -15.359 -3.001 1.716 1.00 0.00 O ATOM 143 OD2 ASP A 10 -17.329 -2.858 0.685 1.00 0.00 O ATOM 0 H ASP A 10 -14.442 0.660 -0.349 1.00 0.00 H new ATOM 0 HA ASP A 10 -13.793 -1.695 1.096 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -16.049 -0.528 0.088 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -15.776 -1.763 -1.125 1.00 0.00 H new ATOM 148 N LEU A 11 -12.880 -1.549 -2.022 1.00 0.00 N ATOM 149 CA LEU A 11 -12.149 -2.238 -3.067 1.00 0.00 C ATOM 150 C LEU A 11 -10.661 -2.235 -2.744 1.00 0.00 C ATOM 151 O LEU A 11 -10.197 -3.036 -1.936 1.00 0.00 O ATOM 152 CB LEU A 11 -12.413 -1.556 -4.406 1.00 0.00 C ATOM 153 CG LEU A 11 -13.062 -0.196 -4.165 1.00 0.00 C ATOM 154 CD1 LEU A 11 -13.960 -0.272 -2.933 1.00 0.00 C ATOM 155 CD2 LEU A 11 -11.977 0.853 -3.940 1.00 0.00 C ATOM 0 H LEU A 11 -13.040 -0.558 -2.205 1.00 0.00 H new ATOM 0 HA LEU A 11 -12.485 -3.273 -3.129 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -11.479 -1.433 -4.954 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.064 -2.178 -5.021 1.00 0.00 H new ATOM 0 HG LEU A 11 -13.660 0.080 -5.034 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -14.424 0.699 -2.760 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -14.735 -1.021 -3.094 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -13.363 -0.548 -2.064 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.440 1.825 -3.768 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.379 0.577 -3.072 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.336 0.908 -4.820 1.00 0.00 H new ATOM 167 N TRP A 12 -9.912 -1.331 -3.380 1.00 0.00 N ATOM 168 CA TRP A 12 -8.484 -1.231 -3.153 1.00 0.00 C ATOM 169 C TRP A 12 -8.015 -2.388 -2.282 1.00 0.00 C ATOM 170 O TRP A 12 -6.905 -2.887 -2.453 1.00 0.00 O ATOM 171 CB TRP A 12 -8.167 0.107 -2.491 1.00 0.00 C ATOM 172 CG TRP A 12 -9.078 1.230 -2.873 1.00 0.00 C ATOM 173 CD1 TRP A 12 -9.647 2.101 -2.011 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.541 1.623 -4.201 1.00 0.00 C ATOM 175 NE1 TRP A 12 -10.424 3.000 -2.710 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.395 2.751 -4.067 1.00 0.00 C ATOM 177 CE3 TRP A 12 -9.327 1.142 -5.505 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -11.003 3.368 -5.164 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -9.932 1.754 -6.613 1.00 0.00 C ATOM 180 CH2 TRP A 12 -10.769 2.864 -6.446 1.00 0.00 C ATOM 0 H TRP A 12 -10.279 -0.661 -4.055 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.957 -1.285 -4.106 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -8.206 -0.021 -1.409 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.144 0.387 -2.742 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -9.514 2.094 -0.939 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -10.955 3.756 -2.277 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -8.686 0.286 -5.656 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -11.646 4.224 -5.022 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.750 1.365 -7.604 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -11.232 3.329 -7.304 1.00 0.00 H new ATOM 191 N LYS A 13 -8.866 -2.814 -1.346 1.00 0.00 N ATOM 192 CA LYS A 13 -8.534 -3.908 -0.455 1.00 0.00 C ATOM 193 C LYS A 13 -8.107 -5.124 -1.265 1.00 0.00 C ATOM 194 O LYS A 13 -7.632 -6.110 -0.706 1.00 0.00 O ATOM 195 CB LYS A 13 -9.743 -4.238 0.416 1.00 0.00 C ATOM 196 CG LYS A 13 -9.652 -5.687 0.884 1.00 0.00 C ATOM 197 CD LYS A 13 -10.711 -5.945 1.952 1.00 0.00 C ATOM 198 CE LYS A 13 -11.132 -7.411 1.908 1.00 0.00 C ATOM 199 NZ LYS A 13 -9.962 -8.299 1.991 1.00 0.00 N ATOM 0 HA LYS A 13 -7.705 -3.617 0.190 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.779 -3.569 1.275 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.663 -4.084 -0.147 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.798 -6.362 0.041 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.659 -5.889 1.285 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.316 -5.698 2.938 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.575 -5.302 1.785 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.812 -7.622 2.733 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.678 -7.609 0.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.268 -9.250 2.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.500 -8.352 1.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.290 -7.924 2.691 1.00 0.00 H new ATOM 213 N LEU A 14 -8.276 -5.052 -2.588 1.00 0.00 N ATOM 214 CA LEU A 14 -7.908 -6.143 -3.467 1.00 0.00 C ATOM 215 C LEU A 14 -6.425 -6.062 -3.798 1.00 0.00 C ATOM 216 O LEU A 14 -5.733 -7.078 -3.811 1.00 0.00 O ATOM 217 CB LEU A 14 -8.750 -6.078 -4.738 1.00 0.00 C ATOM 218 CG LEU A 14 -8.969 -4.619 -5.128 1.00 0.00 C ATOM 219 CD1 LEU A 14 -10.112 -4.037 -4.302 1.00 0.00 C ATOM 220 CD2 LEU A 14 -7.693 -3.824 -4.862 1.00 0.00 C ATOM 0 H LEU A 14 -8.668 -4.241 -3.067 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.097 -7.094 -2.970 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -8.249 -6.611 -5.547 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.709 -6.571 -4.578 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.220 -4.560 -6.187 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.268 -2.995 -4.581 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.023 -4.604 -4.492 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.862 -4.096 -3.243 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.849 -2.782 -5.140 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.442 -3.883 -3.803 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.876 -4.239 -5.452 1.00 0.00 H new ATOM 232 N LEU A 15 -5.937 -4.849 -4.066 1.00 0.00 N ATOM 233 CA LEU A 15 -4.541 -4.641 -4.395 1.00 0.00 C ATOM 234 C LEU A 15 -3.669 -5.009 -3.203 1.00 0.00 C ATOM 235 O LEU A 15 -2.471 -5.241 -3.355 1.00 0.00 O ATOM 236 CB LEU A 15 -4.324 -3.184 -4.794 1.00 0.00 C ATOM 237 CG LEU A 15 -4.440 -3.049 -6.309 1.00 0.00 C ATOM 238 CD1 LEU A 15 -3.051 -3.128 -6.935 1.00 0.00 C ATOM 239 CD2 LEU A 15 -5.310 -4.178 -6.855 1.00 0.00 C ATOM 0 H LEU A 15 -6.498 -3.997 -4.059 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.263 -5.279 -5.234 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.061 -2.548 -4.304 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.342 -2.847 -4.462 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.894 -2.089 -6.555 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.134 -3.032 -8.018 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.430 -2.322 -6.545 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.596 -4.087 -6.690 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.393 -4.082 -7.938 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.856 -5.138 -6.610 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.303 -4.121 -6.408 1.00 0.00 H new ATOM 251 N LYS A 16 -4.273 -5.063 -2.013 1.00 0.00 N ATOM 252 CA LYS A 16 -3.549 -5.402 -0.805 1.00 0.00 C ATOM 253 C LYS A 16 -2.697 -6.641 -1.042 1.00 0.00 C ATOM 254 O LYS A 16 -1.472 -6.577 -0.972 1.00 0.00 O ATOM 255 CB LYS A 16 -4.540 -5.638 0.331 1.00 0.00 C ATOM 256 CG LYS A 16 -3.998 -6.718 1.263 1.00 0.00 C ATOM 257 CD LYS A 16 -4.463 -8.088 0.779 1.00 0.00 C ATOM 258 CE LYS A 16 -5.910 -7.997 0.305 1.00 0.00 C ATOM 259 NZ LYS A 16 -6.593 -9.293 0.440 1.00 0.00 N ATOM 0 H LYS A 16 -5.265 -4.874 -1.870 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.889 -4.579 -0.530 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.702 -4.713 0.884 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.506 -5.942 -0.072 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.909 -6.679 1.287 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.346 -6.543 2.281 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.824 -8.434 -0.034 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.378 -8.818 1.584 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.439 -7.241 0.885 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.936 -7.675 -0.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.575 -9.204 0.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.099 -10.007 -0.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.588 -9.586 1.438 1.00 0.00 H new ATOM 273 N LYS A 17 -3.349 -7.772 -1.323 1.00 0.00 N ATOM 274 CA LYS A 17 -2.649 -9.016 -1.568 1.00 0.00 C ATOM 275 C LYS A 17 -1.525 -8.790 -2.570 1.00 0.00 C ATOM 276 O LYS A 17 -0.536 -9.518 -2.571 1.00 0.00 O ATOM 277 CB LYS A 17 -3.634 -10.059 -2.088 1.00 0.00 C ATOM 278 CG LYS A 17 -2.865 -11.200 -2.749 1.00 0.00 C ATOM 279 CD LYS A 17 -2.557 -12.275 -1.711 1.00 0.00 C ATOM 280 CE LYS A 17 -1.174 -12.026 -1.115 1.00 0.00 C ATOM 281 NZ LYS A 17 -0.746 -13.162 -0.283 1.00 0.00 N ATOM 0 H LYS A 17 -4.365 -7.842 -1.385 1.00 0.00 H new ATOM 0 HA LYS A 17 -2.211 -9.379 -0.638 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.241 -10.442 -1.268 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.318 -9.604 -2.805 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.452 -11.624 -3.564 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.939 -10.824 -3.185 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.311 -12.263 -0.924 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.594 -13.262 -2.172 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.452 -11.865 -1.916 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.191 -11.117 -0.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.197 -12.968 0.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.424 -13.298 0.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.708 -14.023 -0.865 1.00 0.00 H new ATOM 295 N TRP A 18 -1.680 -7.775 -3.424 1.00 0.00 N ATOM 296 CA TRP A 18 -0.677 -7.461 -4.422 1.00 0.00 C ATOM 297 C TRP A 18 -0.024 -6.125 -4.098 1.00 0.00 C ATOM 298 O TRP A 18 1.001 -5.775 -4.677 1.00 0.00 O ATOM 299 CB TRP A 18 -1.327 -7.425 -5.801 1.00 0.00 C ATOM 300 CG TRP A 18 -2.815 -7.281 -5.792 1.00 0.00 C ATOM 301 CD1 TRP A 18 -3.496 -6.194 -6.217 1.00 0.00 C ATOM 302 CD2 TRP A 18 -3.826 -8.235 -5.344 1.00 0.00 C ATOM 303 NE1 TRP A 18 -4.850 -6.408 -6.063 1.00 0.00 N ATOM 304 CE2 TRP A 18 -5.109 -7.653 -5.527 1.00 0.00 C ATOM 305 CE3 TRP A 18 -3.789 -9.531 -4.800 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -6.291 -8.320 -5.190 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -4.969 -10.209 -4.459 1.00 0.00 C ATOM 308 CH2 TRP A 18 -6.218 -9.608 -4.652 1.00 0.00 C ATOM 0 H TRP A 18 -2.494 -7.161 -3.437 1.00 0.00 H new ATOM 0 HA TRP A 18 0.096 -8.229 -4.419 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.900 -6.597 -6.366 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -1.068 -8.341 -6.333 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -3.049 -5.296 -6.616 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -5.570 -5.730 -6.314 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -2.836 -10.013 -4.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -7.249 -7.846 -5.344 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -4.913 -11.204 -4.044 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -7.121 -10.137 -4.386 1.00 0.00 H new ATOM 319 N LYS A 19 -0.623 -5.377 -3.168 1.00 0.00 N ATOM 320 CA LYS A 19 -0.097 -4.085 -2.773 1.00 0.00 C ATOM 321 C LYS A 19 0.694 -4.221 -1.480 1.00 0.00 C ATOM 322 O LYS A 19 1.238 -3.241 -0.976 1.00 0.00 O ATOM 323 CB LYS A 19 -1.250 -3.100 -2.600 1.00 0.00 C ATOM 324 CG LYS A 19 -0.698 -1.678 -2.542 1.00 0.00 C ATOM 325 CD LYS A 19 -1.810 -0.717 -2.133 1.00 0.00 C ATOM 326 CE LYS A 19 -1.321 0.170 -0.991 1.00 0.00 C ATOM 327 NZ LYS A 19 -1.787 -0.337 0.308 1.00 0.00 N ATOM 0 H LYS A 19 -1.474 -5.652 -2.678 1.00 0.00 H new ATOM 0 HA LYS A 19 0.573 -3.710 -3.546 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.952 -3.196 -3.428 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.801 -3.325 -1.687 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.124 -1.624 -1.828 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.296 -1.393 -3.514 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.106 -0.103 -2.984 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.692 -1.276 -1.821 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.232 0.212 -0.999 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.680 1.189 -1.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.441 0.284 1.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.827 -0.354 0.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.423 -1.300 0.455 1.00 0.00 H new ATOM 341 N MET A 20 0.757 -5.442 -0.942 1.00 0.00 N ATOM 342 CA MET A 20 1.479 -5.696 0.289 1.00 0.00 C ATOM 343 C MET A 20 2.969 -5.480 0.069 1.00 0.00 C ATOM 344 O MET A 20 3.429 -5.415 -1.069 1.00 0.00 O ATOM 345 CB MET A 20 1.203 -7.123 0.753 1.00 0.00 C ATOM 346 CG MET A 20 1.039 -7.142 2.270 1.00 0.00 C ATOM 347 SD MET A 20 -0.593 -6.604 2.839 1.00 0.00 S ATOM 348 CE MET A 20 -0.274 -4.829 2.997 1.00 0.00 C ATOM 0 H MET A 20 0.313 -6.266 -1.347 1.00 0.00 H new ATOM 0 HA MET A 20 1.143 -5.004 1.061 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.301 -7.504 0.274 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.022 -7.778 0.457 1.00 0.00 H new ATOM 0 HG2 MET A 20 1.224 -8.153 2.633 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.798 -6.499 2.716 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.848 -4.429 3.833 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.789 -4.665 3.175 1.00 0.00 H new ATOM 0 HE3 MET A 20 -0.571 -4.323 2.078 1.00 0.00 H new