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 106:sc= 1.3 USER MOD Set 1.2: A 9 SER OG : rot 29:sc= 1.1 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 39:sc= 0.574 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+ 178:sc=0.000641 (180deg=0.000544) USER MOD Single : A 20 MET CE :methyl 169:sc= -9.28! (180deg=-10!) USER MOD ----------------------------------------------------------------- ATOM 48 N SER A 4 -5.474 7.189 0.076 1.00 0.00 N ATOM 49 CA SER A 4 -5.761 6.074 0.956 1.00 0.00 C ATOM 50 C SER A 4 -6.125 6.588 2.341 1.00 0.00 C ATOM 51 O SER A 4 -5.325 7.263 2.986 1.00 0.00 O ATOM 52 CB SER A 4 -4.544 5.155 1.023 1.00 0.00 C ATOM 53 OG SER A 4 -4.950 3.823 0.801 1.00 0.00 O ATOM 0 HA SER A 4 -6.608 5.508 0.567 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.809 5.452 0.275 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.062 5.242 1.997 1.00 0.00 H new ATOM 0 HG SER A 4 -4.672 3.542 -0.096 1.00 0.00 H new ATOM 59 N GLN A 5 -7.338 6.268 2.799 1.00 0.00 N ATOM 60 CA GLN A 5 -7.801 6.698 4.103 1.00 0.00 C ATOM 61 C GLN A 5 -8.887 5.757 4.602 1.00 0.00 C ATOM 62 O GLN A 5 -8.592 4.666 5.085 1.00 0.00 O ATOM 63 CB GLN A 5 -8.326 8.128 4.007 1.00 0.00 C ATOM 64 CG GLN A 5 -7.180 9.069 3.647 1.00 0.00 C ATOM 65 CD GLN A 5 -7.629 10.522 3.713 1.00 0.00 C ATOM 66 OE1 GLN A 5 -8.590 10.907 3.051 1.00 0.00 O ATOM 67 NE2 GLN A 5 -6.930 11.328 4.515 1.00 0.00 N ATOM 0 H GLN A 5 -8.013 5.710 2.277 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.975 6.674 4.813 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -9.111 8.189 3.253 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -8.772 8.427 4.956 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.346 8.911 4.330 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -6.818 8.841 2.644 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.140 10.960 5.044 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.186 12.312 4.598 1.00 0.00 H new ATOM 76 N GLU A 6 -10.148 6.181 4.485 1.00 0.00 N ATOM 77 CA GLU A 6 -11.268 5.372 4.923 1.00 0.00 C ATOM 78 C GLU A 6 -12.114 4.963 3.726 1.00 0.00 C ATOM 79 O GLU A 6 -13.341 4.983 3.793 1.00 0.00 O ATOM 80 CB GLU A 6 -12.100 6.162 5.929 1.00 0.00 C ATOM 81 CG GLU A 6 -11.404 6.149 7.287 1.00 0.00 C ATOM 82 CD GLU A 6 -11.855 4.956 8.117 1.00 0.00 C ATOM 83 OE1 GLU A 6 -13.030 4.972 8.544 1.00 0.00 O ATOM 84 OE2 GLU A 6 -11.016 4.049 8.309 1.00 0.00 O ATOM 0 H GLU A 6 -10.410 7.083 4.088 1.00 0.00 H new ATOM 0 HA GLU A 6 -10.899 4.466 5.405 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -12.229 7.188 5.584 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.096 5.727 6.015 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -10.324 6.112 7.146 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -11.624 7.073 7.822 1.00 0.00 H new ATOM 91 N THR A 7 -11.455 4.591 2.626 1.00 0.00 N ATOM 92 CA THR A 7 -12.151 4.179 1.424 1.00 0.00 C ATOM 93 C THR A 7 -11.220 3.364 0.539 1.00 0.00 C ATOM 94 O THR A 7 -11.097 2.153 0.710 1.00 0.00 O ATOM 95 CB THR A 7 -12.658 5.413 0.683 1.00 0.00 C ATOM 96 OG1 THR A 7 -13.986 5.683 1.073 1.00 0.00 O ATOM 97 CG2 THR A 7 -12.612 5.158 -0.821 1.00 0.00 C ATOM 0 H THR A 7 -10.438 4.570 2.552 1.00 0.00 H new ATOM 0 HA THR A 7 -13.003 3.554 1.690 1.00 0.00 H new ATOM 0 HB THR A 7 -12.027 6.268 0.926 1.00 0.00 H new ATOM 0 HG1 THR A 7 -14.084 5.519 2.034 1.00 0.00 H new ATOM 0 HG21 THR A 7 -12.974 6.039 -1.351 1.00 0.00 H new ATOM 0 HG22 THR A 7 -11.586 4.949 -1.123 1.00 0.00 H new ATOM 0 HG23 THR A 7 -13.243 4.303 -1.065 1.00 0.00 H new ATOM 105 N PHE A 8 -10.561 4.031 -0.412 1.00 0.00 N ATOM 106 CA PHE A 8 -9.646 3.366 -1.317 1.00 0.00 C ATOM 107 C PHE A 8 -8.659 2.521 -0.524 1.00 0.00 C ATOM 108 O PHE A 8 -8.036 1.614 -1.071 1.00 0.00 O ATOM 109 CB PHE A 8 -8.914 4.409 -2.156 1.00 0.00 C ATOM 110 CG PHE A 8 -8.974 5.801 -1.574 1.00 0.00 C ATOM 111 CD1 PHE A 8 -8.858 5.987 -0.191 1.00 0.00 C ATOM 112 CD2 PHE A 8 -9.150 6.905 -2.416 1.00 0.00 C ATOM 113 CE1 PHE A 8 -8.916 7.277 0.349 1.00 0.00 C ATOM 114 CE2 PHE A 8 -9.208 8.196 -1.876 1.00 0.00 C ATOM 115 CZ PHE A 8 -9.091 8.382 -0.493 1.00 0.00 C ATOM 0 H PHE A 8 -10.651 5.035 -0.568 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.202 2.708 -1.984 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -7.870 4.112 -2.261 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -9.343 4.424 -3.158 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.724 5.135 0.459 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -9.241 6.761 -3.483 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -8.826 7.420 1.416 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.343 9.048 -2.526 1.00 0.00 H new ATOM 0 HZ PHE A 8 -9.136 9.377 -0.076 1.00 0.00 H new ATOM 125 N SER A 9 -8.518 2.821 0.769 1.00 0.00 N ATOM 126 CA SER A 9 -7.610 2.088 1.628 1.00 0.00 C ATOM 127 C SER A 9 -8.226 0.750 2.010 1.00 0.00 C ATOM 128 O SER A 9 -7.511 -0.205 2.304 1.00 0.00 O ATOM 129 CB SER A 9 -7.306 2.918 2.872 1.00 0.00 C ATOM 130 OG SER A 9 -5.909 3.024 3.036 1.00 0.00 O ATOM 0 H SER A 9 -9.027 3.571 1.237 1.00 0.00 H new ATOM 0 HA SER A 9 -6.677 1.897 1.097 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.748 3.910 2.778 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.752 2.452 3.751 1.00 0.00 H new ATOM 0 HG SER A 9 -5.472 2.978 2.160 1.00 0.00 H new ATOM 136 N ASP A 10 -9.560 0.682 2.005 1.00 0.00 N ATOM 137 CA ASP A 10 -10.265 -0.536 2.350 1.00 0.00 C ATOM 138 C ASP A 10 -9.926 -1.629 1.346 1.00 0.00 C ATOM 139 O ASP A 10 -10.022 -2.813 1.660 1.00 0.00 O ATOM 140 CB ASP A 10 -11.766 -0.266 2.369 1.00 0.00 C ATOM 141 CG ASP A 10 -12.494 -1.299 3.217 1.00 0.00 C ATOM 142 OD1 ASP A 10 -11.993 -1.576 4.328 1.00 0.00 O ATOM 143 OD2 ASP A 10 -13.539 -1.791 2.739 1.00 0.00 O ATOM 0 H ASP A 10 -10.168 1.465 1.763 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.957 -0.871 3.340 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -11.955 0.732 2.764 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.156 -0.285 1.351 1.00 0.00 H new ATOM 148 N LEU A 11 -9.528 -1.229 0.136 1.00 0.00 N ATOM 149 CA LEU A 11 -9.178 -2.174 -0.905 1.00 0.00 C ATOM 150 C LEU A 11 -7.709 -2.554 -0.785 1.00 0.00 C ATOM 151 O LEU A 11 -7.339 -3.346 0.079 1.00 0.00 O ATOM 152 CB LEU A 11 -9.466 -1.556 -2.270 1.00 0.00 C ATOM 153 CG LEU A 11 -9.685 -0.054 -2.112 1.00 0.00 C ATOM 154 CD1 LEU A 11 -10.359 0.224 -0.772 1.00 0.00 C ATOM 155 CD2 LEU A 11 -8.340 0.665 -2.165 1.00 0.00 C ATOM 0 H LEU A 11 -9.443 -0.251 -0.139 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.777 -3.078 -0.796 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.634 -1.744 -2.949 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -10.349 -2.019 -2.712 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.321 0.307 -2.920 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.515 1.297 -0.659 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.320 -0.289 -0.735 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.724 -0.137 0.037 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.496 1.738 -2.052 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.703 0.304 -1.358 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.859 0.467 -3.123 1.00 0.00 H new ATOM 167 N TRP A 12 -6.870 -1.987 -1.655 1.00 0.00 N ATOM 168 CA TRP A 12 -5.448 -2.270 -1.636 1.00 0.00 C ATOM 169 C TRP A 12 -5.168 -3.456 -0.725 1.00 0.00 C ATOM 170 O TRP A 12 -4.293 -4.270 -1.012 1.00 0.00 O ATOM 171 CB TRP A 12 -4.691 -1.033 -1.164 1.00 0.00 C ATOM 172 CG TRP A 12 -5.318 0.271 -1.539 1.00 0.00 C ATOM 173 CD1 TRP A 12 -5.487 1.323 -0.708 1.00 0.00 C ATOM 174 CD2 TRP A 12 -5.866 0.688 -2.826 1.00 0.00 C ATOM 175 NE1 TRP A 12 -6.098 2.355 -1.389 1.00 0.00 N ATOM 176 CE2 TRP A 12 -6.355 2.016 -2.701 1.00 0.00 C ATOM 177 CE3 TRP A 12 -6.000 0.079 -4.087 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -6.945 2.703 -3.766 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -6.590 0.759 -5.162 1.00 0.00 C ATOM 180 CH2 TRP A 12 -7.063 2.068 -5.006 1.00 0.00 C ATOM 0 H TRP A 12 -7.159 -1.329 -2.379 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.111 -2.525 -2.641 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -4.596 -1.075 -0.079 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -3.681 -1.065 -1.573 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -5.189 1.351 0.330 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -6.331 3.257 -0.974 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -5.642 -0.930 -4.230 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -7.305 3.712 -3.632 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -6.681 0.268 -6.120 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -7.517 2.584 -5.839 1.00 0.00 H new ATOM 191 N LYS A 13 -5.914 -3.552 0.379 1.00 0.00 N ATOM 192 CA LYS A 13 -5.741 -4.636 1.324 1.00 0.00 C ATOM 193 C LYS A 13 -5.868 -5.974 0.608 1.00 0.00 C ATOM 194 O LYS A 13 -5.837 -7.025 1.243 1.00 0.00 O ATOM 195 CB LYS A 13 -6.785 -4.515 2.431 1.00 0.00 C ATOM 196 CG LYS A 13 -6.432 -5.470 3.569 1.00 0.00 C ATOM 197 CD LYS A 13 -7.687 -6.215 4.016 1.00 0.00 C ATOM 198 CE LYS A 13 -7.534 -7.701 3.705 1.00 0.00 C ATOM 199 NZ LYS A 13 -8.848 -8.346 3.555 1.00 0.00 N ATOM 0 HA LYS A 13 -4.748 -4.579 1.769 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.822 -3.490 2.800 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.775 -4.749 2.039 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.673 -6.180 3.240 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.008 -4.915 4.406 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.847 -6.071 5.084 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.562 -5.814 3.505 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.956 -7.827 2.789 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.975 -8.188 4.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.717 -9.356 3.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.388 -8.244 4.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.370 -7.895 2.777 1.00 0.00 H new ATOM 213 N LEU A 14 -6.011 -5.930 -0.718 1.00 0.00 N ATOM 214 CA LEU A 14 -6.141 -7.135 -1.513 1.00 0.00 C ATOM 215 C LEU A 14 -4.832 -7.423 -2.233 1.00 0.00 C ATOM 216 O LEU A 14 -4.511 -8.578 -2.505 1.00 0.00 O ATOM 217 CB LEU A 14 -7.281 -6.963 -2.513 1.00 0.00 C ATOM 218 CG LEU A 14 -7.198 -5.577 -3.145 1.00 0.00 C ATOM 219 CD1 LEU A 14 -7.865 -4.558 -2.226 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.734 -5.198 -3.350 1.00 0.00 C ATOM 0 H LEU A 14 -6.039 -5.065 -1.258 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.368 -7.980 -0.863 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.221 -7.730 -3.285 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -8.241 -7.089 -2.012 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.709 -5.585 -4.108 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.806 -3.568 -2.677 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.911 -4.829 -2.081 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.355 -4.549 -1.262 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.674 -4.208 -3.802 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.222 -5.189 -2.388 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.258 -5.926 -4.007 1.00 0.00 H new ATOM 232 N LEU A 15 -4.074 -6.368 -2.543 1.00 0.00 N ATOM 233 CA LEU A 15 -2.805 -6.512 -3.228 1.00 0.00 C ATOM 234 C LEU A 15 -1.662 -6.366 -2.234 1.00 0.00 C ATOM 235 O LEU A 15 -0.502 -6.570 -2.584 1.00 0.00 O ATOM 236 CB LEU A 15 -2.701 -5.460 -4.329 1.00 0.00 C ATOM 237 CG LEU A 15 -3.756 -5.735 -5.396 1.00 0.00 C ATOM 238 CD1 LEU A 15 -3.150 -5.519 -6.780 1.00 0.00 C ATOM 239 CD2 LEU A 15 -4.241 -7.177 -5.272 1.00 0.00 C ATOM 0 H LEU A 15 -4.326 -5.404 -2.325 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.742 -7.502 -3.681 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.843 -4.464 -3.910 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.706 -5.480 -4.773 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.597 -5.055 -5.258 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.904 -5.716 -7.542 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.804 -4.489 -6.869 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.308 -6.198 -6.919 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.995 -7.374 -6.034 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.400 -7.857 -5.409 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.675 -7.331 -4.284 1.00 0.00 H new ATOM 251 N LYS A 16 -1.992 -6.013 -0.989 1.00 0.00 N ATOM 252 CA LYS A 16 -0.993 -5.843 0.046 1.00 0.00 C ATOM 253 C LYS A 16 0.179 -6.782 -0.205 1.00 0.00 C ATOM 254 O LYS A 16 1.226 -6.356 -0.688 1.00 0.00 O ATOM 255 CB LYS A 16 -1.622 -6.117 1.409 1.00 0.00 C ATOM 256 CG LYS A 16 -3.109 -6.411 1.233 1.00 0.00 C ATOM 257 CD LYS A 16 -3.283 -7.756 0.534 1.00 0.00 C ATOM 258 CE LYS A 16 -3.733 -8.803 1.549 1.00 0.00 C ATOM 259 NZ LYS A 16 -2.592 -9.598 2.029 1.00 0.00 N ATOM 0 H LYS A 16 -2.949 -5.841 -0.682 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.621 -4.819 0.030 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.127 -6.963 1.886 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.485 -5.257 2.064 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.605 -6.427 2.204 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.580 -5.621 0.647 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.019 -7.670 -0.266 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.344 -8.062 0.072 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.219 -8.312 2.392 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.473 -9.461 1.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.925 -10.302 2.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.145 -10.084 1.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.898 -8.970 2.484 1.00 0.00 H new ATOM 273 N LYS A 17 0.000 -8.063 0.124 1.00 0.00 N ATOM 274 CA LYS A 17 1.041 -9.053 -0.068 1.00 0.00 C ATOM 275 C LYS A 17 1.737 -8.820 -1.402 1.00 0.00 C ATOM 276 O LYS A 17 2.914 -9.139 -1.554 1.00 0.00 O ATOM 277 CB LYS A 17 0.429 -10.450 -0.015 1.00 0.00 C ATOM 278 CG LYS A 17 1.369 -11.442 -0.694 1.00 0.00 C ATOM 279 CD LYS A 17 2.161 -12.201 0.366 1.00 0.00 C ATOM 280 CE LYS A 17 2.769 -13.456 -0.253 1.00 0.00 C ATOM 281 NZ LYS A 17 4.170 -13.624 0.161 1.00 0.00 N ATOM 0 H LYS A 17 -0.862 -8.432 0.525 1.00 0.00 H new ATOM 0 HA LYS A 17 1.783 -8.964 0.726 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.258 -10.745 1.020 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.541 -10.453 -0.512 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.798 -12.140 -1.305 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.049 -10.915 -1.363 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.948 -11.565 0.772 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.510 -12.472 1.197 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.191 -14.330 0.046 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.712 -13.393 -1.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.560 -14.485 -0.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.724 -12.799 -0.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.218 -13.707 1.197 1.00 0.00 H new ATOM 295 N TRP A 18 1.006 -8.263 -2.370 1.00 0.00 N ATOM 296 CA TRP A 18 1.561 -7.991 -3.681 1.00 0.00 C ATOM 297 C TRP A 18 1.695 -6.489 -3.886 1.00 0.00 C ATOM 298 O TRP A 18 2.336 -6.044 -4.836 1.00 0.00 O ATOM 299 CB TRP A 18 0.661 -8.605 -4.750 1.00 0.00 C ATOM 300 CG TRP A 18 -0.742 -8.877 -4.310 1.00 0.00 C ATOM 301 CD1 TRP A 18 -1.836 -8.203 -4.728 1.00 0.00 C ATOM 302 CD2 TRP A 18 -1.230 -9.886 -3.374 1.00 0.00 C ATOM 303 NE1 TRP A 18 -2.959 -8.721 -4.118 1.00 0.00 N ATOM 304 CE2 TRP A 18 -2.642 -9.763 -3.271 1.00 0.00 C ATOM 305 CE3 TRP A 18 -0.624 -10.892 -2.600 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -3.410 -10.590 -2.448 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -1.385 -11.727 -1.771 1.00 0.00 C ATOM 308 CH2 TRP A 18 -2.775 -11.580 -1.692 1.00 0.00 C ATOM 0 H TRP A 18 0.028 -7.994 -2.262 1.00 0.00 H new ATOM 0 HA TRP A 18 2.553 -8.436 -3.759 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.634 -7.936 -5.610 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.108 -9.540 -5.088 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -1.832 -7.384 -5.432 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.906 -8.377 -4.274 1.00 0.00 H new ATOM 0 HE3 TRP A 18 0.447 -11.023 -2.645 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -4.482 -10.466 -2.396 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -0.894 -12.492 -1.187 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.354 -12.228 -1.050 1.00 0.00 H new ATOM 319 N LYS A 19 1.087 -5.707 -2.991 1.00 0.00 N ATOM 320 CA LYS A 19 1.142 -4.261 -3.079 1.00 0.00 C ATOM 321 C LYS A 19 2.107 -3.715 -2.036 1.00 0.00 C ATOM 322 O LYS A 19 2.262 -2.503 -1.904 1.00 0.00 O ATOM 323 CB LYS A 19 -0.256 -3.687 -2.874 1.00 0.00 C ATOM 324 CG LYS A 19 -0.354 -2.328 -3.562 1.00 0.00 C ATOM 325 CD LYS A 19 -1.619 -2.279 -4.414 1.00 0.00 C ATOM 326 CE LYS A 19 -1.556 -1.074 -5.350 1.00 0.00 C ATOM 327 NZ LYS A 19 -2.887 -0.753 -5.887 1.00 0.00 N ATOM 0 H LYS A 19 0.552 -6.060 -2.198 1.00 0.00 H new ATOM 0 HA LYS A 19 1.501 -3.967 -4.065 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.004 -4.368 -3.282 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.466 -3.584 -1.809 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.373 -1.532 -2.817 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.524 -2.160 -4.186 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.716 -3.198 -4.993 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.499 -2.210 -3.774 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.159 -0.212 -4.813 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.869 -1.282 -6.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.823 0.090 -6.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.238 -1.556 -6.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.542 -0.565 -5.101 1.00 0.00 H new ATOM 341 N MET A 20 2.758 -4.614 -1.294 1.00 0.00 N ATOM 342 CA MET A 20 3.701 -4.217 -0.268 1.00 0.00 C ATOM 343 C MET A 20 4.376 -2.911 -0.663 1.00 0.00 C ATOM 344 O MET A 20 4.509 -2.611 -1.847 1.00 0.00 O ATOM 345 CB MET A 20 4.736 -5.322 -0.074 1.00 0.00 C ATOM 346 CG MET A 20 5.840 -5.174 -1.116 1.00 0.00 C ATOM 347 SD MET A 20 5.990 -6.589 -2.234 1.00 0.00 S ATOM 348 CE MET A 20 4.291 -6.648 -2.855 1.00 0.00 C ATOM 0 H MET A 20 2.643 -5.623 -1.392 1.00 0.00 H new ATOM 0 HA MET A 20 3.174 -4.060 0.673 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.159 -5.267 0.929 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.262 -6.299 -0.167 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.652 -4.277 -1.705 1.00 0.00 H new ATOM 0 HG3 MET A 20 6.791 -5.026 -0.604 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.237 -7.333 -3.701 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.626 -6.995 -2.064 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.985 -5.652 -3.174 1.00 0.00 H new