USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 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 78:sc= 0.602 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.326 K(o=-0.33,f=-2.1!) USER MOD Single : A 7 THR OG1 : rot 46:sc= 1 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -125:sc= -1.57! (180deg=-3.17!) USER MOD ----------------------------------------------------------------- ATOM 48 N SER A 4 -13.573 6.405 -2.857 1.00 0.00 N ATOM 49 CA SER A 4 -12.998 5.812 -1.666 1.00 0.00 C ATOM 50 C SER A 4 -13.572 6.483 -0.426 1.00 0.00 C ATOM 51 O SER A 4 -13.198 7.605 -0.094 1.00 0.00 O ATOM 52 CB SER A 4 -11.480 5.962 -1.707 1.00 0.00 C ATOM 53 OG SER A 4 -10.877 4.756 -1.295 1.00 0.00 O ATOM 0 HA SER A 4 -13.245 4.751 -1.628 1.00 0.00 H new ATOM 0 HB2 SER A 4 -11.156 6.217 -2.716 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.167 6.778 -1.056 1.00 0.00 H new ATOM 0 HG SER A 4 -10.910 4.107 -2.028 1.00 0.00 H new ATOM 59 N GLN A 5 -14.485 5.790 0.260 1.00 0.00 N ATOM 60 CA GLN A 5 -15.105 6.320 1.458 1.00 0.00 C ATOM 61 C GLN A 5 -15.799 5.200 2.219 1.00 0.00 C ATOM 62 O GLN A 5 -15.187 4.546 3.061 1.00 0.00 O ATOM 63 CB GLN A 5 -16.100 7.411 1.072 1.00 0.00 C ATOM 64 CG GLN A 5 -15.515 8.778 1.412 1.00 0.00 C ATOM 65 CD GLN A 5 -16.239 9.399 2.598 1.00 0.00 C ATOM 66 OE1 GLN A 5 -16.955 8.710 3.321 1.00 0.00 O ATOM 67 NE2 GLN A 5 -16.051 10.706 2.796 1.00 0.00 N ATOM 0 H GLN A 5 -14.806 4.858 -0.002 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.344 6.753 2.107 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -16.323 7.354 0.007 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -17.041 7.264 1.603 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -14.454 8.677 1.641 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -15.594 9.437 0.547 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -15.447 11.235 2.168 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -16.512 11.175 3.576 1.00 0.00 H new ATOM 76 N GLU A 6 -17.082 4.979 1.922 1.00 0.00 N ATOM 77 CA GLU A 6 -17.849 3.940 2.579 1.00 0.00 C ATOM 78 C GLU A 6 -18.302 2.905 1.559 1.00 0.00 C ATOM 79 O GLU A 6 -19.451 2.469 1.582 1.00 0.00 O ATOM 80 CB GLU A 6 -19.048 4.564 3.286 1.00 0.00 C ATOM 81 CG GLU A 6 -18.571 5.340 4.510 1.00 0.00 C ATOM 82 CD GLU A 6 -18.804 4.542 5.784 1.00 0.00 C ATOM 83 OE1 GLU A 6 -18.080 3.540 5.967 1.00 0.00 O ATOM 84 OE2 GLU A 6 -19.703 4.948 6.552 1.00 0.00 O ATOM 0 H GLU A 6 -17.605 5.512 1.227 1.00 0.00 H new ATOM 0 HA GLU A 6 -17.226 3.439 3.320 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -19.579 5.229 2.605 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -19.751 3.787 3.586 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -17.510 5.570 4.409 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -19.099 6.292 4.571 1.00 0.00 H new ATOM 91 N THR A 7 -17.395 2.512 0.662 1.00 0.00 N ATOM 92 CA THR A 7 -17.708 1.531 -0.358 1.00 0.00 C ATOM 93 C THR A 7 -16.432 1.075 -1.049 1.00 0.00 C ATOM 94 O THR A 7 -15.774 0.142 -0.592 1.00 0.00 O ATOM 95 CB THR A 7 -18.681 2.138 -1.365 1.00 0.00 C ATOM 96 OG1 THR A 7 -20.001 1.795 -1.009 1.00 0.00 O ATOM 97 CG2 THR A 7 -18.373 1.598 -2.759 1.00 0.00 C ATOM 0 H THR A 7 -16.438 2.864 0.628 1.00 0.00 H new ATOM 0 HA THR A 7 -18.176 0.661 0.103 1.00 0.00 H new ATOM 0 HB THR A 7 -18.575 3.223 -1.364 1.00 0.00 H new ATOM 0 HG1 THR A 7 -20.129 1.940 -0.048 1.00 0.00 H new ATOM 0 HG21 THR A 7 -19.068 2.031 -3.479 1.00 0.00 H new ATOM 0 HG22 THR A 7 -17.352 1.863 -3.035 1.00 0.00 H new ATOM 0 HG23 THR A 7 -18.479 0.513 -2.760 1.00 0.00 H new ATOM 105 N PHE A 8 -16.080 1.737 -2.154 1.00 0.00 N ATOM 106 CA PHE A 8 -14.886 1.396 -2.899 1.00 0.00 C ATOM 107 C PHE A 8 -13.690 1.335 -1.960 1.00 0.00 C ATOM 108 O PHE A 8 -12.663 0.750 -2.296 1.00 0.00 O ATOM 109 CB PHE A 8 -14.660 2.433 -3.996 1.00 0.00 C ATOM 110 CG PHE A 8 -15.390 3.733 -3.757 1.00 0.00 C ATOM 111 CD1 PHE A 8 -15.488 4.252 -2.460 1.00 0.00 C ATOM 112 CD2 PHE A 8 -15.971 4.417 -4.830 1.00 0.00 C ATOM 113 CE1 PHE A 8 -16.166 5.456 -2.237 1.00 0.00 C ATOM 114 CE2 PHE A 8 -16.650 5.622 -4.608 1.00 0.00 C ATOM 115 CZ PHE A 8 -16.748 6.141 -3.311 1.00 0.00 C ATOM 0 H PHE A 8 -16.613 2.513 -2.546 1.00 0.00 H new ATOM 0 HA PHE A 8 -15.009 0.416 -3.361 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.592 2.635 -4.079 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -14.981 2.016 -4.951 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -15.040 3.723 -1.632 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -15.896 4.016 -5.830 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -16.240 5.857 -1.237 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -17.098 6.150 -5.437 1.00 0.00 H new ATOM 0 HZ PHE A 8 -17.272 7.069 -3.139 1.00 0.00 H new ATOM 125 N SER A 9 -13.825 1.942 -0.778 1.00 0.00 N ATOM 126 CA SER A 9 -12.758 1.951 0.202 1.00 0.00 C ATOM 127 C SER A 9 -12.702 0.610 0.918 1.00 0.00 C ATOM 128 O SER A 9 -11.657 0.223 1.436 1.00 0.00 O ATOM 129 CB SER A 9 -12.991 3.086 1.195 1.00 0.00 C ATOM 130 OG SER A 9 -11.833 3.270 1.978 1.00 0.00 O ATOM 0 H SER A 9 -14.670 2.433 -0.484 1.00 0.00 H new ATOM 0 HA SER A 9 -11.802 2.112 -0.297 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.233 4.006 0.662 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.843 2.855 1.835 1.00 0.00 H new ATOM 0 HG SER A 9 -11.981 4.000 2.615 1.00 0.00 H new ATOM 136 N ASP A 10 -13.832 -0.101 0.947 1.00 0.00 N ATOM 137 CA ASP A 10 -13.906 -1.393 1.598 1.00 0.00 C ATOM 138 C ASP A 10 -13.024 -2.392 0.863 1.00 0.00 C ATOM 139 O ASP A 10 -12.588 -3.383 1.444 1.00 0.00 O ATOM 140 CB ASP A 10 -15.357 -1.867 1.622 1.00 0.00 C ATOM 141 CG ASP A 10 -15.632 -2.712 2.858 1.00 0.00 C ATOM 142 OD1 ASP A 10 -15.920 -2.102 3.910 1.00 0.00 O ATOM 143 OD2 ASP A 10 -15.550 -3.952 2.727 1.00 0.00 O ATOM 0 H ASP A 10 -14.707 0.206 0.522 1.00 0.00 H new ATOM 0 HA ASP A 10 -13.548 -1.309 2.624 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -16.025 -1.006 1.609 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -15.569 -2.448 0.725 1.00 0.00 H new ATOM 148 N LEU A 11 -12.762 -2.129 -0.420 1.00 0.00 N ATOM 149 CA LEU A 11 -11.935 -3.004 -1.226 1.00 0.00 C ATOM 150 C LEU A 11 -10.472 -2.609 -1.082 1.00 0.00 C ATOM 151 O LEU A 11 -9.828 -2.952 -0.093 1.00 0.00 O ATOM 152 CB LEU A 11 -12.376 -2.919 -2.684 1.00 0.00 C ATOM 153 CG LEU A 11 -13.255 -1.687 -2.878 1.00 0.00 C ATOM 154 CD1 LEU A 11 -14.106 -1.466 -1.631 1.00 0.00 C ATOM 155 CD2 LEU A 11 -12.372 -0.465 -3.115 1.00 0.00 C ATOM 0 H LEU A 11 -13.117 -1.311 -0.916 1.00 0.00 H new ATOM 0 HA LEU A 11 -12.048 -4.033 -0.885 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -11.504 -2.863 -3.336 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -12.925 -3.818 -2.962 1.00 0.00 H new ATOM 0 HG LEU A 11 -13.906 -1.838 -3.739 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -14.734 -0.586 -1.770 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -14.737 -2.339 -1.462 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -13.456 -1.316 -0.769 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.999 0.416 -3.254 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.720 -0.315 -2.254 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.765 -0.622 -4.007 1.00 0.00 H new ATOM 167 N TRP A 12 -9.946 -1.885 -2.074 1.00 0.00 N ATOM 168 CA TRP A 12 -8.565 -1.449 -2.047 1.00 0.00 C ATOM 169 C TRP A 12 -7.829 -2.125 -0.900 1.00 0.00 C ATOM 170 O TRP A 12 -6.663 -2.491 -1.036 1.00 0.00 O ATOM 171 CB TRP A 12 -8.515 0.070 -1.901 1.00 0.00 C ATOM 172 CG TRP A 12 -9.640 0.803 -2.559 1.00 0.00 C ATOM 173 CD1 TRP A 12 -10.370 1.786 -1.988 1.00 0.00 C ATOM 174 CD2 TRP A 12 -10.183 0.633 -3.903 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.321 2.232 -2.881 1.00 0.00 N ATOM 176 CE2 TRP A 12 -11.250 1.554 -4.080 1.00 0.00 C ATOM 177 CE3 TRP A 12 -9.883 -0.206 -4.992 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -11.979 1.640 -5.269 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -10.608 -0.128 -6.189 1.00 0.00 C ATOM 180 CH2 TRP A 12 -11.655 0.791 -6.331 1.00 0.00 C ATOM 0 H TRP A 12 -10.464 -1.593 -2.903 1.00 0.00 H new ATOM 0 HA TRP A 12 -8.075 -1.729 -2.979 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -8.510 0.318 -0.840 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.574 0.430 -2.317 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.230 2.164 -0.986 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -11.994 2.972 -2.680 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -9.080 -0.923 -4.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -12.783 2.354 -5.366 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -10.357 -0.783 -7.010 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -12.209 0.843 -7.256 1.00 0.00 H new ATOM 191 N LYS A 13 -8.513 -2.292 0.234 1.00 0.00 N ATOM 192 CA LYS A 13 -7.922 -2.923 1.397 1.00 0.00 C ATOM 193 C LYS A 13 -7.274 -4.241 0.998 1.00 0.00 C ATOM 194 O LYS A 13 -6.596 -4.872 1.805 1.00 0.00 O ATOM 195 CB LYS A 13 -8.998 -3.149 2.455 1.00 0.00 C ATOM 196 CG LYS A 13 -8.337 -3.450 3.797 1.00 0.00 C ATOM 197 CD LYS A 13 -9.099 -4.569 4.500 1.00 0.00 C ATOM 198 CE LYS A 13 -8.668 -4.637 5.963 1.00 0.00 C ATOM 199 NZ LYS A 13 -9.821 -4.473 6.861 1.00 0.00 N ATOM 0 HA LYS A 13 -7.151 -2.274 1.813 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.631 -2.266 2.539 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.643 -3.977 2.162 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.298 -3.743 3.645 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.328 -2.555 4.419 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.172 -4.390 4.434 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.904 -5.522 4.008 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.183 -5.593 6.159 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.932 -3.859 6.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.501 -4.523 7.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.267 -3.550 6.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.511 -5.230 6.682 1.00 0.00 H new ATOM 213 N LEU A 14 -7.485 -4.657 -0.254 1.00 0.00 N ATOM 214 CA LEU A 14 -6.923 -5.895 -0.754 1.00 0.00 C ATOM 215 C LEU A 14 -5.524 -5.644 -1.299 1.00 0.00 C ATOM 216 O LEU A 14 -4.631 -6.470 -1.128 1.00 0.00 O ATOM 217 CB LEU A 14 -7.832 -6.464 -1.839 1.00 0.00 C ATOM 218 CG LEU A 14 -8.228 -5.352 -2.806 1.00 0.00 C ATOM 219 CD1 LEU A 14 -9.193 -4.395 -2.113 1.00 0.00 C ATOM 220 CD2 LEU A 14 -6.980 -4.588 -3.242 1.00 0.00 C ATOM 0 H LEU A 14 -8.045 -4.145 -0.936 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.850 -6.619 0.057 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.319 -7.262 -2.376 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -8.722 -6.903 -1.389 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.712 -5.787 -3.680 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.476 -3.600 -2.803 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.084 -4.940 -1.801 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.709 -3.960 -1.238 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.263 -3.794 -3.933 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.496 -4.153 -2.368 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.290 -5.271 -3.737 1.00 0.00 H new ATOM 232 N LEU A 15 -5.335 -4.498 -1.958 1.00 0.00 N ATOM 233 CA LEU A 15 -4.049 -4.144 -2.524 1.00 0.00 C ATOM 234 C LEU A 15 -3.030 -3.949 -1.410 1.00 0.00 C ATOM 235 O LEU A 15 -1.835 -3.839 -1.671 1.00 0.00 O ATOM 236 CB LEU A 15 -4.192 -2.871 -3.354 1.00 0.00 C ATOM 237 CG LEU A 15 -3.811 -1.664 -2.503 1.00 0.00 C ATOM 238 CD1 LEU A 15 -3.986 -2.006 -1.026 1.00 0.00 C ATOM 239 CD2 LEU A 15 -2.355 -1.292 -2.770 1.00 0.00 C ATOM 0 H LEU A 15 -6.066 -3.802 -2.108 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.700 -4.948 -3.172 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.552 -2.925 -4.235 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.217 -2.769 -3.710 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.454 -0.822 -2.759 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.714 -1.143 -0.418 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.026 -2.271 -0.835 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.344 -2.848 -0.769 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.082 -0.429 -2.162 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.712 -2.134 -2.514 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.230 -1.047 -3.825 1.00 0.00 H new ATOM 251 N LYS A 16 -3.507 -3.907 -0.164 1.00 0.00 N ATOM 252 CA LYS A 16 -2.637 -3.726 0.981 1.00 0.00 C ATOM 253 C LYS A 16 -1.541 -4.783 0.970 1.00 0.00 C ATOM 254 O LYS A 16 -0.373 -4.472 1.194 1.00 0.00 O ATOM 255 CB LYS A 16 -3.459 -3.813 2.263 1.00 0.00 C ATOM 256 CG LYS A 16 -2.717 -4.669 3.286 1.00 0.00 C ATOM 257 CD LYS A 16 -2.958 -6.146 2.985 1.00 0.00 C ATOM 258 CE LYS A 16 -4.454 -6.390 2.805 1.00 0.00 C ATOM 259 NZ LYS A 16 -4.836 -7.719 3.307 1.00 0.00 N ATOM 0 H LYS A 16 -4.496 -3.997 0.069 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.167 -2.744 0.933 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.632 -2.815 2.665 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.437 -4.245 2.052 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.650 -4.450 3.254 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.061 -4.431 4.293 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.420 -6.437 2.083 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.573 -6.762 3.798 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.018 -5.622 3.334 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.715 -6.307 1.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.858 -7.860 3.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.314 -8.451 2.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.607 -7.787 4.319 1.00 0.00 H new ATOM 273 N LYS A 17 -1.921 -6.036 0.708 1.00 0.00 N ATOM 274 CA LYS A 17 -0.970 -7.129 0.670 1.00 0.00 C ATOM 275 C LYS A 17 0.139 -6.816 -0.324 1.00 0.00 C ATOM 276 O LYS A 17 1.269 -7.271 -0.161 1.00 0.00 O ATOM 277 CB LYS A 17 -1.693 -8.417 0.286 1.00 0.00 C ATOM 278 CG LYS A 17 -0.710 -9.368 -0.392 1.00 0.00 C ATOM 279 CD LYS A 17 -0.361 -10.505 0.564 1.00 0.00 C ATOM 280 CE LYS A 17 0.999 -10.234 1.202 1.00 0.00 C ATOM 281 NZ LYS A 17 1.343 -11.282 2.176 1.00 0.00 N ATOM 0 H LYS A 17 -2.885 -6.310 0.520 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.520 -7.259 1.654 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.117 -8.887 1.173 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.523 -8.195 -0.385 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.147 -9.769 -1.307 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.193 -8.830 -0.680 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.126 -10.593 1.336 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.340 -11.453 0.026 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.765 -10.187 0.428 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.985 -9.263 1.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.272 -11.075 2.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.623 -11.309 2.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.378 -12.204 1.696 1.00 0.00 H new ATOM 295 N TRP A 18 -0.185 -6.036 -1.358 1.00 0.00 N ATOM 296 CA TRP A 18 0.786 -5.669 -2.368 1.00 0.00 C ATOM 297 C TRP A 18 1.245 -4.234 -2.149 1.00 0.00 C ATOM 298 O TRP A 18 2.240 -3.803 -2.727 1.00 0.00 O ATOM 299 CB TRP A 18 0.165 -5.832 -3.753 1.00 0.00 C ATOM 300 CG TRP A 18 -1.329 -5.839 -3.775 1.00 0.00 C ATOM 301 CD1 TRP A 18 -2.105 -4.909 -4.374 1.00 0.00 C ATOM 302 CD2 TRP A 18 -2.251 -6.806 -3.184 1.00 0.00 C ATOM 303 NE1 TRP A 18 -3.434 -5.231 -4.195 1.00 0.00 N ATOM 304 CE2 TRP A 18 -3.581 -6.394 -3.466 1.00 0.00 C ATOM 305 CE3 TRP A 18 -2.098 -7.988 -2.437 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -4.698 -7.113 -3.032 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -3.212 -8.717 -1.998 1.00 0.00 C ATOM 308 CH2 TRP A 18 -4.510 -8.284 -2.292 1.00 0.00 C ATOM 0 H TRP A 18 -1.117 -5.650 -1.510 1.00 0.00 H new ATOM 0 HA TRP A 18 1.656 -6.322 -2.294 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.520 -5.023 -4.392 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.525 -6.764 -4.189 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -1.740 -4.046 -4.911 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.212 -4.679 -4.556 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -1.105 -8.340 -2.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.694 -6.768 -3.265 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -3.067 -9.622 -1.427 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -5.362 -8.852 -1.949 1.00 0.00 H new ATOM 319 N LYS A 19 0.516 -3.495 -1.310 1.00 0.00 N ATOM 320 CA LYS A 19 0.851 -2.116 -1.020 1.00 0.00 C ATOM 321 C LYS A 19 1.699 -2.043 0.243 1.00 0.00 C ATOM 322 O LYS A 19 2.137 -0.965 0.639 1.00 0.00 O ATOM 323 CB LYS A 19 -0.431 -1.304 -0.856 1.00 0.00 C ATOM 324 CG LYS A 19 -0.179 0.137 -1.288 1.00 0.00 C ATOM 325 CD LYS A 19 -1.305 1.028 -0.772 1.00 0.00 C ATOM 326 CE LYS A 19 -0.978 1.493 0.644 1.00 0.00 C ATOM 327 NZ LYS A 19 -2.135 1.320 1.536 1.00 0.00 N ATOM 0 H LYS A 19 -0.311 -3.838 -0.822 1.00 0.00 H new ATOM 0 HA LYS A 19 1.428 -1.699 -1.846 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.230 -1.740 -1.456 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.761 -1.331 0.182 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.779 0.482 -0.899 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.122 0.197 -2.375 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.432 1.889 -1.429 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.248 0.481 -0.778 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.129 0.928 1.029 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.681 2.542 0.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.887 1.643 2.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.936 1.879 1.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.401 0.315 1.568 1.00 0.00 H new ATOM 341 N MET A 20 1.930 -3.196 0.875 1.00 0.00 N ATOM 342 CA MET A 20 2.721 -3.255 2.088 1.00 0.00 C ATOM 343 C MET A 20 4.203 -3.194 1.744 1.00 0.00 C ATOM 344 O MET A 20 4.576 -3.293 0.577 1.00 0.00 O ATOM 345 CB MET A 20 2.395 -4.539 2.845 1.00 0.00 C ATOM 346 CG MET A 20 1.283 -4.267 3.853 1.00 0.00 C ATOM 347 SD MET A 20 1.713 -3.037 5.109 1.00 0.00 S ATOM 348 CE MET A 20 0.888 -1.593 4.393 1.00 0.00 C ATOM 0 H MET A 20 1.576 -4.099 0.559 1.00 0.00 H new ATOM 0 HA MET A 20 2.481 -2.402 2.723 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.085 -5.317 2.147 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.284 -4.907 3.358 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.396 -3.929 3.317 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.020 -5.201 4.349 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.608 -0.784 4.275 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.475 -1.856 3.419 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.083 -1.269 5.053 1.00 0.00 H new