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 86:sc= 1.59 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 7 THR OG1 : rot 49:sc= 0.918 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 144:sc= -0.192 (180deg=-0.849) 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 161:sc= -4.51! (180deg=-5.67!) USER MOD ----------------------------------------------------------------- ATOM 48 N SER A 4 -10.326 1.258 3.699 1.00 0.00 N ATOM 49 CA SER A 4 -10.007 1.529 2.312 1.00 0.00 C ATOM 50 C SER A 4 -10.882 2.660 1.792 1.00 0.00 C ATOM 51 O SER A 4 -12.073 2.468 1.555 1.00 0.00 O ATOM 52 CB SER A 4 -10.212 0.262 1.487 1.00 0.00 C ATOM 53 OG SER A 4 -9.141 0.112 0.583 1.00 0.00 O ATOM 0 HA SER A 4 -8.965 1.836 2.228 1.00 0.00 H new ATOM 0 HB2 SER A 4 -10.272 -0.606 2.143 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.155 0.317 0.944 1.00 0.00 H new ATOM 0 HG SER A 4 -8.403 -0.358 1.025 1.00 0.00 H new ATOM 59 N GLN A 5 -10.289 3.842 1.613 1.00 0.00 N ATOM 60 CA GLN A 5 -11.016 4.996 1.122 1.00 0.00 C ATOM 61 C GLN A 5 -10.038 6.054 0.632 1.00 0.00 C ATOM 62 O GLN A 5 -9.738 6.121 -0.558 1.00 0.00 O ATOM 63 CB GLN A 5 -11.899 5.550 2.236 1.00 0.00 C ATOM 64 CG GLN A 5 -13.064 6.324 1.626 1.00 0.00 C ATOM 65 CD GLN A 5 -13.924 6.955 2.712 1.00 0.00 C ATOM 66 OE1 GLN A 5 -13.467 7.146 3.836 1.00 0.00 O ATOM 67 NE2 GLN A 5 -15.175 7.277 2.373 1.00 0.00 N ATOM 0 H GLN A 5 -9.303 4.017 1.804 1.00 0.00 H new ATOM 0 HA GLN A 5 -11.650 4.702 0.285 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -12.275 4.736 2.856 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -11.316 6.202 2.886 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.683 7.100 0.962 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -13.672 5.654 1.018 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -15.509 7.099 1.426 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -15.797 7.701 3.061 1.00 0.00 H new ATOM 76 N GLU A 6 -9.539 6.881 1.553 1.00 0.00 N ATOM 77 CA GLU A 6 -8.598 7.927 1.208 1.00 0.00 C ATOM 78 C GLU A 6 -7.355 7.817 2.081 1.00 0.00 C ATOM 79 O GLU A 6 -6.837 8.823 2.559 1.00 0.00 O ATOM 80 CB GLU A 6 -9.264 9.289 1.387 1.00 0.00 C ATOM 81 CG GLU A 6 -9.548 9.525 2.867 1.00 0.00 C ATOM 82 CD GLU A 6 -8.999 10.871 3.318 1.00 0.00 C ATOM 83 OE1 GLU A 6 -7.764 10.949 3.497 1.00 0.00 O ATOM 84 OE2 GLU A 6 -9.824 11.797 3.475 1.00 0.00 O ATOM 0 H GLU A 6 -9.777 6.839 2.544 1.00 0.00 H new ATOM 0 HA GLU A 6 -8.296 7.817 0.167 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -8.617 10.076 1.000 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -10.192 9.330 0.817 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -10.623 9.488 3.046 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -9.099 8.728 3.459 1.00 0.00 H new ATOM 91 N THR A 7 -6.876 6.588 2.287 1.00 0.00 N ATOM 92 CA THR A 7 -5.698 6.356 3.098 1.00 0.00 C ATOM 93 C THR A 7 -5.267 4.901 2.984 1.00 0.00 C ATOM 94 O THR A 7 -4.452 4.557 2.131 1.00 0.00 O ATOM 95 CB THR A 7 -6.002 6.718 4.549 1.00 0.00 C ATOM 96 OG1 THR A 7 -5.523 8.016 4.820 1.00 0.00 O ATOM 97 CG2 THR A 7 -5.315 5.719 5.477 1.00 0.00 C ATOM 0 H THR A 7 -7.293 5.742 1.899 1.00 0.00 H new ATOM 0 HA THR A 7 -4.880 6.983 2.743 1.00 0.00 H new ATOM 0 HB THR A 7 -7.079 6.686 4.713 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.825 8.629 4.118 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.532 5.977 6.514 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.684 4.715 5.268 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.238 5.751 5.313 1.00 0.00 H new ATOM 105 N PHE A 8 -5.817 4.045 3.848 1.00 0.00 N ATOM 106 CA PHE A 8 -5.488 2.634 3.838 1.00 0.00 C ATOM 107 C PHE A 8 -5.626 2.081 2.427 1.00 0.00 C ATOM 108 O PHE A 8 -5.081 1.024 2.116 1.00 0.00 O ATOM 109 CB PHE A 8 -6.408 1.892 4.803 1.00 0.00 C ATOM 110 CG PHE A 8 -7.668 2.653 5.141 1.00 0.00 C ATOM 111 CD1 PHE A 8 -8.327 3.390 4.150 1.00 0.00 C ATOM 112 CD2 PHE A 8 -8.176 2.623 6.445 1.00 0.00 C ATOM 113 CE1 PHE A 8 -9.494 4.097 4.462 1.00 0.00 C ATOM 114 CE2 PHE A 8 -9.343 3.331 6.758 1.00 0.00 C ATOM 115 CZ PHE A 8 -10.002 4.068 5.767 1.00 0.00 C ATOM 0 H PHE A 8 -6.494 4.314 4.562 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.456 2.495 4.161 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -6.680 0.931 4.367 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.863 1.682 5.723 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -7.935 3.413 3.144 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -7.668 2.054 7.210 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -10.003 4.665 3.697 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.735 3.308 7.764 1.00 0.00 H new ATOM 0 HZ PHE A 8 -10.902 4.614 6.009 1.00 0.00 H new ATOM 125 N SER A 9 -6.358 2.798 1.572 1.00 0.00 N ATOM 126 CA SER A 9 -6.562 2.376 0.201 1.00 0.00 C ATOM 127 C SER A 9 -5.325 2.695 -0.627 1.00 0.00 C ATOM 128 O SER A 9 -5.081 2.061 -1.652 1.00 0.00 O ATOM 129 CB SER A 9 -7.791 3.079 -0.370 1.00 0.00 C ATOM 130 OG SER A 9 -8.193 2.433 -1.556 1.00 0.00 O ATOM 0 H SER A 9 -6.818 3.676 1.814 1.00 0.00 H new ATOM 0 HA SER A 9 -6.728 1.299 0.169 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.602 3.064 0.358 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.563 4.126 -0.573 1.00 0.00 H new ATOM 0 HG SER A 9 -8.983 2.883 -1.922 1.00 0.00 H new ATOM 136 N ASP A 10 -4.544 3.681 -0.180 1.00 0.00 N ATOM 137 CA ASP A 10 -3.338 4.078 -0.880 1.00 0.00 C ATOM 138 C ASP A 10 -2.327 2.941 -0.850 1.00 0.00 C ATOM 139 O ASP A 10 -1.456 2.859 -1.713 1.00 0.00 O ATOM 140 CB ASP A 10 -2.762 5.332 -0.229 1.00 0.00 C ATOM 141 CG ASP A 10 -1.895 6.106 -1.211 1.00 0.00 C ATOM 142 OD1 ASP A 10 -0.847 5.550 -1.603 1.00 0.00 O ATOM 143 OD2 ASP A 10 -2.297 7.239 -1.552 1.00 0.00 O ATOM 0 H ASP A 10 -4.733 4.216 0.668 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.573 4.301 -1.921 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.573 5.968 0.125 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.171 5.054 0.644 1.00 0.00 H new ATOM 148 N LEU A 11 -2.444 2.061 0.148 1.00 0.00 N ATOM 149 CA LEU A 11 -1.542 0.936 0.286 1.00 0.00 C ATOM 150 C LEU A 11 -2.054 -0.240 -0.534 1.00 0.00 C ATOM 151 O LEU A 11 -1.868 -0.282 -1.748 1.00 0.00 O ATOM 152 CB LEU A 11 -1.423 0.557 1.759 1.00 0.00 C ATOM 153 CG LEU A 11 -2.542 1.228 2.549 1.00 0.00 C ATOM 154 CD1 LEU A 11 -2.846 2.594 1.940 1.00 0.00 C ATOM 155 CD2 LEU A 11 -3.795 0.358 2.497 1.00 0.00 C ATOM 0 H LEU A 11 -3.161 2.115 0.871 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.555 1.210 -0.086 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.482 -0.525 1.873 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.453 0.866 2.148 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.230 1.353 3.586 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.646 3.074 2.504 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.952 3.216 1.977 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.158 2.469 0.903 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.595 0.838 3.062 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.108 0.232 1.460 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.579 -0.618 2.932 1.00 0.00 H new ATOM 167 N TRP A 12 -2.703 -1.198 0.133 1.00 0.00 N ATOM 168 CA TRP A 12 -3.238 -2.365 -0.539 1.00 0.00 C ATOM 169 C TRP A 12 -2.773 -2.387 -1.988 1.00 0.00 C ATOM 170 O TRP A 12 -2.502 -3.451 -2.540 1.00 0.00 O ATOM 171 CB TRP A 12 -4.761 -2.342 -0.460 1.00 0.00 C ATOM 172 CG TRP A 12 -5.318 -1.714 0.777 1.00 0.00 C ATOM 173 CD1 TRP A 12 -6.320 -0.808 0.809 1.00 0.00 C ATOM 174 CD2 TRP A 12 -4.926 -1.924 2.168 1.00 0.00 C ATOM 175 NE1 TRP A 12 -6.573 -0.446 2.116 1.00 0.00 N ATOM 176 CE2 TRP A 12 -5.740 -1.105 2.996 1.00 0.00 C ATOM 177 CE3 TRP A 12 -3.965 -2.722 2.814 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -5.609 -1.078 4.388 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -3.826 -2.703 4.209 1.00 0.00 C ATOM 180 CH2 TRP A 12 -4.644 -1.884 4.997 1.00 0.00 C ATOM 0 H TRP A 12 -2.866 -1.180 1.140 1.00 0.00 H new ATOM 0 HA TRP A 12 -2.875 -3.269 -0.050 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.147 -1.806 -1.327 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -5.129 -3.366 -0.528 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -6.842 -0.426 -0.056 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -7.287 0.226 2.397 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -3.323 -3.361 2.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -6.246 -0.442 4.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.081 -3.326 4.681 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.529 -1.875 6.071 1.00 0.00 H new ATOM 191 N LYS A 13 -2.681 -1.206 -2.605 1.00 0.00 N ATOM 192 CA LYS A 13 -2.250 -1.097 -3.984 1.00 0.00 C ATOM 193 C LYS A 13 -0.941 -1.849 -4.179 1.00 0.00 C ATOM 194 O LYS A 13 -0.497 -2.044 -5.308 1.00 0.00 O ATOM 195 CB LYS A 13 -2.087 0.375 -4.350 1.00 0.00 C ATOM 196 CG LYS A 13 -1.368 0.489 -5.691 1.00 0.00 C ATOM 197 CD LYS A 13 -1.951 1.654 -6.485 1.00 0.00 C ATOM 198 CE LYS A 13 -1.382 2.967 -5.956 1.00 0.00 C ATOM 199 NZ LYS A 13 -2.372 3.677 -5.131 1.00 0.00 N ATOM 0 HA LYS A 13 -3.000 -1.541 -4.638 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.063 0.857 -4.406 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.520 0.893 -3.576 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.301 0.642 -5.531 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.476 -0.438 -6.253 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.713 1.542 -7.543 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.038 1.657 -6.402 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.487 2.768 -5.366 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.079 3.599 -6.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.960 4.567 -4.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.215 3.886 -5.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.641 3.081 -4.322 1.00 0.00 H new ATOM 213 N LEU A 14 -0.323 -2.271 -3.073 1.00 0.00 N ATOM 214 CA LEU A 14 0.929 -2.998 -3.126 1.00 0.00 C ATOM 215 C LEU A 14 0.660 -4.473 -3.385 1.00 0.00 C ATOM 216 O LEU A 14 1.462 -5.150 -4.025 1.00 0.00 O ATOM 217 CB LEU A 14 1.683 -2.809 -1.812 1.00 0.00 C ATOM 218 CG LEU A 14 0.711 -2.951 -0.644 1.00 0.00 C ATOM 219 CD1 LEU A 14 0.050 -1.604 -0.365 1.00 0.00 C ATOM 220 CD2 LEU A 14 -0.359 -3.980 -0.995 1.00 0.00 C ATOM 0 H LEU A 14 -0.679 -2.116 -2.130 1.00 0.00 H new ATOM 0 HA LEU A 14 1.542 -2.613 -3.941 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.480 -3.548 -1.728 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.155 -1.827 -1.789 1.00 0.00 H new ATOM 0 HG LEU A 14 1.254 -3.279 0.242 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.644 -1.705 0.469 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.814 -0.869 -0.114 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.493 -1.275 -1.251 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.053 -4.082 -0.161 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.902 -3.652 -1.881 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.113 -4.942 -1.194 1.00 0.00 H new ATOM 232 N LEU A 15 -0.474 -4.971 -2.887 1.00 0.00 N ATOM 233 CA LEU A 15 -0.844 -6.361 -3.066 1.00 0.00 C ATOM 234 C LEU A 15 -1.567 -6.535 -4.394 1.00 0.00 C ATOM 235 O LEU A 15 -1.963 -7.644 -4.747 1.00 0.00 O ATOM 236 CB LEU A 15 -1.730 -6.805 -1.906 1.00 0.00 C ATOM 237 CG LEU A 15 -0.860 -7.113 -0.691 1.00 0.00 C ATOM 238 CD1 LEU A 15 -0.959 -8.599 -0.358 1.00 0.00 C ATOM 239 CD2 LEU A 15 0.591 -6.757 -1.001 1.00 0.00 C ATOM 0 H LEU A 15 -1.150 -4.422 -2.355 1.00 0.00 H new ATOM 0 HA LEU A 15 0.052 -6.981 -3.079 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.449 -6.022 -1.663 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.303 -7.688 -2.189 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.204 -6.526 0.160 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.338 -8.820 0.510 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.995 -8.854 -0.137 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.615 -9.186 -1.209 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.213 -6.977 -0.133 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.936 -7.344 -1.853 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.662 -5.696 -1.239 1.00 0.00 H new ATOM 251 N LYS A 16 -1.738 -5.436 -5.132 1.00 0.00 N ATOM 252 CA LYS A 16 -2.411 -5.475 -6.415 1.00 0.00 C ATOM 253 C LYS A 16 -1.398 -5.293 -7.537 1.00 0.00 C ATOM 254 O LYS A 16 -1.292 -6.137 -8.423 1.00 0.00 O ATOM 255 CB LYS A 16 -3.474 -4.381 -6.464 1.00 0.00 C ATOM 256 CG LYS A 16 -4.009 -4.129 -5.057 1.00 0.00 C ATOM 257 CD LYS A 16 -4.091 -5.451 -4.299 1.00 0.00 C ATOM 258 CE LYS A 16 -5.477 -5.594 -3.677 1.00 0.00 C ATOM 259 NZ LYS A 16 -6.523 -5.594 -4.711 1.00 0.00 N ATOM 0 H LYS A 16 -1.415 -4.509 -4.855 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.896 -6.442 -6.545 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.049 -3.464 -6.873 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.287 -4.678 -7.126 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.357 -3.434 -4.528 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.994 -3.666 -5.109 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.896 -6.283 -4.975 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.327 -5.486 -3.523 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.528 -6.519 -3.103 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.652 -4.776 -2.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.284 -6.247 -4.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.910 -4.634 -4.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.115 -5.901 -5.617 1.00 0.00 H new ATOM 273 N LYS A 17 -0.653 -4.186 -7.497 1.00 0.00 N ATOM 274 CA LYS A 17 0.345 -3.900 -8.508 1.00 0.00 C ATOM 275 C LYS A 17 1.597 -4.726 -8.248 1.00 0.00 C ATOM 276 O LYS A 17 2.493 -4.779 -9.087 1.00 0.00 O ATOM 277 CB LYS A 17 0.669 -2.409 -8.495 1.00 0.00 C ATOM 278 CG LYS A 17 1.660 -2.114 -7.373 1.00 0.00 C ATOM 279 CD LYS A 17 1.777 -0.605 -7.180 1.00 0.00 C ATOM 280 CE LYS A 17 1.210 0.110 -8.403 1.00 0.00 C ATOM 281 NZ LYS A 17 1.531 1.545 -8.372 1.00 0.00 N ATOM 0 H LYS A 17 -0.729 -3.476 -6.769 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.043 -4.166 -9.491 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.090 -2.109 -9.455 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.243 -1.829 -8.351 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.328 -2.585 -6.448 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.635 -2.537 -7.614 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.237 -0.299 -6.284 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.821 -0.326 -7.034 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.616 -0.337 -9.310 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.129 -0.024 -8.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.134 2.008 -9.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.123 1.974 -7.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.563 1.670 -8.363 1.00 0.00 H new ATOM 295 N TRP A 18 1.656 -5.373 -7.081 1.00 0.00 N ATOM 296 CA TRP A 18 2.797 -6.191 -6.723 1.00 0.00 C ATOM 297 C TRP A 18 3.934 -5.956 -7.707 1.00 0.00 C ATOM 298 O TRP A 18 5.078 -5.764 -7.303 1.00 0.00 O ATOM 299 CB TRP A 18 2.384 -7.660 -6.714 1.00 0.00 C ATOM 300 CG TRP A 18 1.652 -8.101 -5.487 1.00 0.00 C ATOM 301 CD1 TRP A 18 2.079 -7.927 -4.218 1.00 0.00 C ATOM 302 CD2 TRP A 18 0.367 -8.789 -5.385 1.00 0.00 C ATOM 303 NE1 TRP A 18 1.154 -8.456 -3.342 1.00 0.00 N ATOM 304 CE2 TRP A 18 0.077 -9.002 -4.010 1.00 0.00 C ATOM 305 CE3 TRP A 18 -0.581 -9.255 -6.312 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -1.089 -9.641 -3.578 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -1.754 -9.897 -5.890 1.00 0.00 C ATOM 308 CH2 TRP A 18 -2.011 -10.092 -4.528 1.00 0.00 C ATOM 0 H TRP A 18 0.922 -5.340 -6.374 1.00 0.00 H new ATOM 0 HA TRP A 18 3.146 -5.918 -5.727 1.00 0.00 H new ATOM 0 HB2 TRP A 18 1.754 -7.851 -7.583 1.00 0.00 H new ATOM 0 HB3 TRP A 18 3.277 -8.274 -6.827 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.003 -7.447 -3.932 1.00 0.00 H new ATOM 0 HE1 TRP A 18 1.254 -8.445 -2.327 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.403 -9.116 -7.368 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -1.275 -9.785 -2.524 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -2.466 -10.245 -6.623 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -2.917 -10.588 -4.212 1.00 0.00 H new ATOM 319 N LYS A 19 3.615 -5.972 -9.003 1.00 0.00 N ATOM 320 CA LYS A 19 4.610 -5.761 -10.036 1.00 0.00 C ATOM 321 C LYS A 19 5.102 -4.321 -9.995 1.00 0.00 C ATOM 322 O LYS A 19 5.970 -3.937 -10.775 1.00 0.00 O ATOM 323 CB LYS A 19 4.005 -6.086 -11.398 1.00 0.00 C ATOM 324 CG LYS A 19 3.773 -7.591 -11.505 1.00 0.00 C ATOM 325 CD LYS A 19 4.581 -8.149 -12.673 1.00 0.00 C ATOM 326 CE LYS A 19 4.237 -9.622 -12.873 1.00 0.00 C ATOM 327 NZ LYS A 19 4.330 -9.998 -14.292 1.00 0.00 N ATOM 0 H LYS A 19 2.671 -6.130 -9.354 1.00 0.00 H new ATOM 0 HA LYS A 19 5.462 -6.419 -9.864 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.064 -5.552 -11.527 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.672 -5.752 -12.193 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.068 -8.082 -10.578 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.713 -7.797 -11.651 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.363 -7.587 -13.581 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.647 -8.037 -12.478 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.915 -10.240 -12.284 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.229 -9.816 -12.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.091 -11.004 -14.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.666 -9.422 -14.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.299 -9.833 -14.632 1.00 0.00 H new ATOM 341 N MET A 20 4.544 -3.524 -9.081 1.00 0.00 N ATOM 342 CA MET A 20 4.928 -2.133 -8.946 1.00 0.00 C ATOM 343 C MET A 20 5.087 -1.780 -7.474 1.00 0.00 C ATOM 344 O MET A 20 4.508 -2.434 -6.610 1.00 0.00 O ATOM 345 CB MET A 20 3.871 -1.249 -9.602 1.00 0.00 C ATOM 346 CG MET A 20 4.221 -1.044 -11.073 1.00 0.00 C ATOM 347 SD MET A 20 5.563 0.138 -11.352 1.00 0.00 S ATOM 348 CE MET A 20 6.975 -0.981 -11.176 1.00 0.00 C ATOM 0 H MET A 20 3.824 -3.827 -8.426 1.00 0.00 H new ATOM 0 HA MET A 20 5.883 -1.967 -9.443 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.888 -1.711 -9.512 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.819 -0.287 -9.092 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.500 -2.004 -11.507 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.332 -0.701 -11.603 1.00 0.00 H new ATOM 0 HE1 MET A 20 7.855 -0.531 -11.636 1.00 0.00 H new ATOM 0 HE2 MET A 20 7.169 -1.159 -10.118 1.00 0.00 H new ATOM 0 HE3 MET A 20 6.753 -1.928 -11.668 1.00 0.00 H new