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 180:sc= 0.963 USER MOD Set 1.2: A 9 SER OG : rot 99:sc= 1.13 USER MOD Single : A 5 GLN : amide:sc= -3.52 K(o=-3.5,f=-7.5!) USER MOD Single : A 7 THR OG1 : rot 48:sc= 0.868 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 -130:sc= -2.32! (180deg=-3.77!) USER MOD ----------------------------------------------------------------- ATOM 48 N SER A 4 -11.538 6.421 1.616 1.00 0.00 N ATOM 49 CA SER A 4 -11.378 5.124 2.242 1.00 0.00 C ATOM 50 C SER A 4 -11.987 5.145 3.637 1.00 0.00 C ATOM 51 O SER A 4 -11.530 5.885 4.506 1.00 0.00 O ATOM 52 CB SER A 4 -9.895 4.770 2.305 1.00 0.00 C ATOM 53 OG SER A 4 -9.596 4.224 3.570 1.00 0.00 O ATOM 0 HA SER A 4 -11.895 4.366 1.653 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.647 4.055 1.521 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.290 5.659 2.129 1.00 0.00 H new ATOM 0 HG SER A 4 -8.644 3.995 3.611 1.00 0.00 H new ATOM 59 N GLN A 5 -13.022 4.329 3.851 1.00 0.00 N ATOM 60 CA GLN A 5 -13.686 4.258 5.136 1.00 0.00 C ATOM 61 C GLN A 5 -14.237 2.856 5.357 1.00 0.00 C ATOM 62 O GLN A 5 -13.551 1.996 5.903 1.00 0.00 O ATOM 63 CB GLN A 5 -14.806 5.293 5.185 1.00 0.00 C ATOM 64 CG GLN A 5 -15.111 5.646 6.638 1.00 0.00 C ATOM 65 CD GLN A 5 -15.858 4.512 7.327 1.00 0.00 C ATOM 66 OE1 GLN A 5 -17.063 4.358 7.143 1.00 0.00 O ATOM 67 NE2 GLN A 5 -15.138 3.718 8.123 1.00 0.00 N ATOM 0 H GLN A 5 -13.413 3.709 3.141 1.00 0.00 H new ATOM 0 HA GLN A 5 -12.972 4.475 5.931 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -14.513 6.188 4.636 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -15.700 4.900 4.700 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -14.182 5.851 7.170 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -15.708 6.557 6.678 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -14.139 3.887 8.244 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -15.587 2.942 8.611 1.00 0.00 H new ATOM 76 N GLU A 6 -15.482 2.628 4.930 1.00 0.00 N ATOM 77 CA GLU A 6 -16.114 1.333 5.082 1.00 0.00 C ATOM 78 C GLU A 6 -16.596 0.827 3.730 1.00 0.00 C ATOM 79 O GLU A 6 -17.695 0.288 3.621 1.00 0.00 O ATOM 80 CB GLU A 6 -17.278 1.449 6.062 1.00 0.00 C ATOM 81 CG GLU A 6 -18.350 2.361 5.473 1.00 0.00 C ATOM 82 CD GLU A 6 -19.285 2.872 6.559 1.00 0.00 C ATOM 83 OE1 GLU A 6 -19.661 2.047 7.419 1.00 0.00 O ATOM 84 OE2 GLU A 6 -19.606 4.080 6.510 1.00 0.00 O ATOM 0 H GLU A 6 -16.066 3.331 4.477 1.00 0.00 H new ATOM 0 HA GLU A 6 -15.392 0.618 5.476 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -17.696 0.463 6.265 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -16.928 1.849 7.014 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -17.878 3.204 4.967 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -18.922 1.818 4.721 1.00 0.00 H new ATOM 91 N THR A 7 -15.769 1.002 2.696 1.00 0.00 N ATOM 92 CA THR A 7 -16.117 0.561 1.360 1.00 0.00 C ATOM 93 C THR A 7 -14.898 0.645 0.453 1.00 0.00 C ATOM 94 O THR A 7 -14.141 -0.315 0.334 1.00 0.00 O ATOM 95 CB THR A 7 -17.253 1.424 0.821 1.00 0.00 C ATOM 96 OG1 THR A 7 -18.482 0.760 1.017 1.00 0.00 O ATOM 97 CG2 THR A 7 -17.041 1.671 -0.670 1.00 0.00 C ATOM 0 H THR A 7 -14.854 1.448 2.768 1.00 0.00 H new ATOM 0 HA THR A 7 -16.449 -0.477 1.391 1.00 0.00 H new ATOM 0 HB THR A 7 -17.267 2.377 1.349 1.00 0.00 H new ATOM 0 HG1 THR A 7 -18.532 0.430 1.939 1.00 0.00 H new ATOM 0 HG21 THR A 7 -17.853 2.288 -1.056 1.00 0.00 H new ATOM 0 HG22 THR A 7 -16.091 2.184 -0.822 1.00 0.00 H new ATOM 0 HG23 THR A 7 -17.027 0.718 -1.198 1.00 0.00 H new ATOM 105 N PHE A 8 -14.709 1.800 -0.190 1.00 0.00 N ATOM 106 CA PHE A 8 -13.585 2.003 -1.081 1.00 0.00 C ATOM 107 C PHE A 8 -12.293 1.602 -0.383 1.00 0.00 C ATOM 108 O PHE A 8 -11.281 1.361 -1.036 1.00 0.00 O ATOM 109 CB PHE A 8 -13.537 3.466 -1.512 1.00 0.00 C ATOM 110 CG PHE A 8 -14.317 4.388 -0.606 1.00 0.00 C ATOM 111 CD1 PHE A 8 -14.292 4.193 0.780 1.00 0.00 C ATOM 112 CD2 PHE A 8 -15.069 5.435 -1.152 1.00 0.00 C ATOM 113 CE1 PHE A 8 -15.018 5.045 1.621 1.00 0.00 C ATOM 114 CE2 PHE A 8 -15.794 6.288 -0.311 1.00 0.00 C ATOM 115 CZ PHE A 8 -15.769 6.093 1.075 1.00 0.00 C ATOM 0 H PHE A 8 -15.328 2.606 -0.104 1.00 0.00 H new ATOM 0 HA PHE A 8 -13.702 1.380 -1.968 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -12.498 3.793 -1.542 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -13.928 3.551 -2.526 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -13.712 3.385 1.201 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -15.090 5.585 -2.221 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -14.999 4.894 2.690 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -16.373 7.097 -0.732 1.00 0.00 H new ATOM 0 HZ PHE A 8 -16.329 6.751 1.723 1.00 0.00 H new ATOM 125 N SER A 9 -12.330 1.533 0.950 1.00 0.00 N ATOM 126 CA SER A 9 -11.165 1.161 1.727 1.00 0.00 C ATOM 127 C SER A 9 -10.967 -0.347 1.673 1.00 0.00 C ATOM 128 O SER A 9 -9.854 -0.836 1.851 1.00 0.00 O ATOM 129 CB SER A 9 -11.345 1.632 3.168 1.00 0.00 C ATOM 130 OG SER A 9 -10.111 1.554 3.845 1.00 0.00 O ATOM 0 H SER A 9 -13.161 1.732 1.507 1.00 0.00 H new ATOM 0 HA SER A 9 -10.278 1.638 1.310 1.00 0.00 H new ATOM 0 HB2 SER A 9 -11.716 2.657 3.183 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.089 1.016 3.673 1.00 0.00 H new ATOM 0 HG SER A 9 -9.693 2.440 3.866 1.00 0.00 H new ATOM 136 N ASP A 10 -12.052 -1.084 1.425 1.00 0.00 N ATOM 137 CA ASP A 10 -11.992 -2.530 1.349 1.00 0.00 C ATOM 138 C ASP A 10 -11.130 -2.948 0.167 1.00 0.00 C ATOM 139 O ASP A 10 -10.573 -4.044 0.159 1.00 0.00 O ATOM 140 CB ASP A 10 -13.406 -3.090 1.213 1.00 0.00 C ATOM 141 CG ASP A 10 -13.580 -4.340 2.064 1.00 0.00 C ATOM 142 OD1 ASP A 10 -12.784 -5.282 1.859 1.00 0.00 O ATOM 143 OD2 ASP A 10 -14.505 -4.330 2.905 1.00 0.00 O ATOM 0 H ASP A 10 -12.982 -0.693 1.274 1.00 0.00 H new ATOM 0 HA ASP A 10 -11.544 -2.929 2.259 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.131 -2.335 1.517 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -13.609 -3.325 0.168 1.00 0.00 H new ATOM 148 N LEU A 11 -11.021 -2.072 -0.835 1.00 0.00 N ATOM 149 CA LEU A 11 -10.229 -2.354 -2.015 1.00 0.00 C ATOM 150 C LEU A 11 -8.780 -1.956 -1.772 1.00 0.00 C ATOM 151 O LEU A 11 -8.034 -2.685 -1.122 1.00 0.00 O ATOM 152 CB LEU A 11 -10.805 -1.595 -3.207 1.00 0.00 C ATOM 153 CG LEU A 11 -11.787 -0.538 -2.710 1.00 0.00 C ATOM 154 CD1 LEU A 11 -12.502 -1.053 -1.464 1.00 0.00 C ATOM 155 CD2 LEU A 11 -11.028 0.741 -2.370 1.00 0.00 C ATOM 0 H LEU A 11 -11.477 -1.160 -0.844 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.260 -3.422 -2.231 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -10.002 -1.123 -3.774 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -11.309 -2.286 -3.883 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.521 -0.329 -3.489 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.203 -0.298 -1.109 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.044 -1.967 -1.707 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.769 -1.263 -0.685 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.729 1.497 -2.015 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.294 0.533 -1.592 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.518 1.109 -3.260 1.00 0.00 H new ATOM 167 N TRP A 12 -8.382 -0.794 -2.296 1.00 0.00 N ATOM 168 CA TRP A 12 -7.027 -0.309 -2.129 1.00 0.00 C ATOM 169 C TRP A 12 -6.163 -1.390 -1.494 1.00 0.00 C ATOM 170 O TRP A 12 -4.982 -1.510 -1.811 1.00 0.00 O ATOM 171 CB TRP A 12 -7.040 0.949 -1.265 1.00 0.00 C ATOM 172 CG TRP A 12 -8.266 1.794 -1.402 1.00 0.00 C ATOM 173 CD1 TRP A 12 -8.971 2.319 -0.377 1.00 0.00 C ATOM 174 CD2 TRP A 12 -8.952 2.223 -2.618 1.00 0.00 C ATOM 175 NE1 TRP A 12 -10.038 3.039 -0.870 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.074 3.013 -2.250 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.740 2.026 -3.994 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -10.939 3.577 -3.192 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -9.601 2.587 -4.948 1.00 0.00 C ATOM 180 CH2 TRP A 12 -10.699 3.361 -4.552 1.00 0.00 C ATOM 0 H TRP A 12 -8.986 -0.177 -2.839 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.605 -0.062 -3.103 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.933 0.656 -0.221 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.169 1.554 -1.517 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -8.735 2.194 0.669 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -10.717 3.530 -0.288 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.899 1.432 -4.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -11.782 4.172 -2.873 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.416 2.421 -5.999 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -11.357 3.789 -5.294 1.00 0.00 H new ATOM 191 N LYS A 13 -6.757 -2.178 -0.595 1.00 0.00 N ATOM 192 CA LYS A 13 -6.041 -3.243 0.078 1.00 0.00 C ATOM 193 C LYS A 13 -5.372 -4.146 -0.948 1.00 0.00 C ATOM 194 O LYS A 13 -4.583 -5.018 -0.591 1.00 0.00 O ATOM 195 CB LYS A 13 -7.011 -4.038 0.947 1.00 0.00 C ATOM 196 CG LYS A 13 -6.445 -5.433 1.195 1.00 0.00 C ATOM 197 CD LYS A 13 -7.120 -6.047 2.418 1.00 0.00 C ATOM 198 CE LYS A 13 -6.281 -7.214 2.931 1.00 0.00 C ATOM 199 NZ LYS A 13 -6.872 -7.795 4.146 1.00 0.00 N ATOM 0 HA LYS A 13 -5.267 -2.817 0.716 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.171 -3.525 1.895 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.981 -4.110 0.456 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.609 -6.064 0.321 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.368 -5.377 1.351 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.233 -5.296 3.199 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.121 -6.391 2.159 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.205 -7.979 2.158 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.268 -6.872 3.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.283 -8.586 4.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.922 -7.069 4.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.830 -8.141 3.935 1.00 0.00 H new ATOM 213 N LEU A 14 -5.689 -3.935 -2.228 1.00 0.00 N ATOM 214 CA LEU A 14 -5.120 -4.729 -3.298 1.00 0.00 C ATOM 215 C LEU A 14 -3.762 -4.165 -3.694 1.00 0.00 C ATOM 216 O LEU A 14 -2.817 -4.917 -3.920 1.00 0.00 O ATOM 217 CB LEU A 14 -6.072 -4.732 -4.491 1.00 0.00 C ATOM 218 CG LEU A 14 -6.726 -3.360 -4.622 1.00 0.00 C ATOM 219 CD1 LEU A 14 -7.894 -3.257 -3.645 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.701 -2.275 -4.306 1.00 0.00 C ATOM 0 H LEU A 14 -6.341 -3.215 -2.540 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.980 -5.755 -2.959 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.528 -4.976 -5.403 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.835 -5.499 -4.359 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.092 -3.228 -5.640 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.361 -2.277 -3.739 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.627 -4.031 -3.871 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.529 -3.389 -2.626 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.168 -1.295 -4.400 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.334 -2.406 -3.288 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.867 -2.348 -5.004 1.00 0.00 H new ATOM 232 N LEU A 15 -3.668 -2.835 -3.776 1.00 0.00 N ATOM 233 CA LEU A 15 -2.430 -2.178 -4.143 1.00 0.00 C ATOM 234 C LEU A 15 -1.370 -2.444 -3.083 1.00 0.00 C ATOM 235 O LEU A 15 -0.179 -2.283 -3.338 1.00 0.00 O ATOM 236 CB LEU A 15 -2.676 -0.680 -4.296 1.00 0.00 C ATOM 237 CG LEU A 15 -2.957 -0.358 -5.761 1.00 0.00 C ATOM 238 CD1 LEU A 15 -1.661 0.065 -6.447 1.00 0.00 C ATOM 239 CD2 LEU A 15 -3.519 -1.596 -6.455 1.00 0.00 C ATOM 0 H LEU A 15 -4.443 -2.198 -3.591 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.072 -2.574 -5.094 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.519 -0.374 -3.677 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.807 -0.121 -3.950 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.682 0.454 -5.822 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.862 0.295 -7.493 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.259 0.949 -5.952 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.936 -0.746 -6.386 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.720 -1.367 -7.501 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.794 -2.408 -6.394 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.445 -1.899 -5.966 1.00 0.00 H new ATOM 251 N LYS A 16 -1.807 -2.853 -1.889 1.00 0.00 N ATOM 252 CA LYS A 16 -0.895 -3.138 -0.800 1.00 0.00 C ATOM 253 C LYS A 16 0.233 -4.035 -1.290 1.00 0.00 C ATOM 254 O LYS A 16 1.393 -3.630 -1.296 1.00 0.00 O ATOM 255 CB LYS A 16 -1.659 -3.805 0.340 1.00 0.00 C ATOM 256 CG LYS A 16 -0.744 -4.796 1.054 1.00 0.00 C ATOM 257 CD LYS A 16 -0.859 -6.165 0.390 1.00 0.00 C ATOM 258 CE LYS A 16 -2.318 -6.435 0.030 1.00 0.00 C ATOM 259 NZ LYS A 16 -2.601 -7.878 0.021 1.00 0.00 N ATOM 0 H LYS A 16 -2.791 -2.992 -1.661 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.459 -2.208 -0.434 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.016 -3.052 1.043 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.538 -4.320 -0.049 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.288 -4.447 1.016 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.018 -4.867 2.107 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.240 -6.199 -0.506 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.490 -6.939 1.062 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.971 -5.937 0.747 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.539 -6.012 -0.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.599 -8.035 -0.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.993 -8.347 -0.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.412 -8.275 0.964 1.00 0.00 H new ATOM 273 N LYS A 17 -0.110 -5.258 -1.701 1.00 0.00 N ATOM 274 CA LYS A 17 0.874 -6.203 -2.190 1.00 0.00 C ATOM 275 C LYS A 17 1.791 -5.522 -3.196 1.00 0.00 C ATOM 276 O LYS A 17 2.935 -5.933 -3.373 1.00 0.00 O ATOM 277 CB LYS A 17 0.162 -7.393 -2.827 1.00 0.00 C ATOM 278 CG LYS A 17 1.138 -8.148 -3.724 1.00 0.00 C ATOM 279 CD LYS A 17 1.665 -9.375 -2.986 1.00 0.00 C ATOM 280 CE LYS A 17 2.165 -8.962 -1.605 1.00 0.00 C ATOM 281 NZ LYS A 17 2.602 -10.133 -0.830 1.00 0.00 N ATOM 0 H LYS A 17 -1.067 -5.610 -1.701 1.00 0.00 H new ATOM 0 HA LYS A 17 1.483 -6.561 -1.360 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.225 -8.056 -2.053 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.693 -7.050 -3.409 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.641 -8.451 -4.646 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.966 -7.498 -4.007 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.877 -10.122 -2.891 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.473 -9.835 -3.554 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.993 -8.261 -1.709 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.372 -8.441 -1.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.937 -9.825 0.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.804 -10.789 -0.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.374 -10.614 -1.334 1.00 0.00 H new ATOM 295 N TRP A 18 1.286 -4.477 -3.856 1.00 0.00 N ATOM 296 CA TRP A 18 2.064 -3.748 -4.837 1.00 0.00 C ATOM 297 C TRP A 18 2.346 -2.340 -4.333 1.00 0.00 C ATOM 298 O TRP A 18 3.170 -1.628 -4.901 1.00 0.00 O ATOM 299 CB TRP A 18 1.304 -3.707 -6.159 1.00 0.00 C ATOM 300 CG TRP A 18 -0.162 -3.983 -6.052 1.00 0.00 C ATOM 301 CD1 TRP A 18 -1.143 -3.079 -6.260 1.00 0.00 C ATOM 302 CD2 TRP A 18 -0.837 -5.233 -5.713 1.00 0.00 C ATOM 303 NE1 TRP A 18 -2.371 -3.679 -6.074 1.00 0.00 N ATOM 304 CE2 TRP A 18 -2.240 -5.010 -5.734 1.00 0.00 C ATOM 305 CE3 TRP A 18 -0.406 -6.532 -5.389 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -3.166 -6.018 -5.451 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -1.327 -7.551 -5.103 1.00 0.00 C ATOM 308 CH2 TRP A 18 -2.703 -7.298 -5.133 1.00 0.00 C ATOM 0 H TRP A 18 0.339 -4.123 -3.722 1.00 0.00 H new ATOM 0 HA TRP A 18 3.018 -4.252 -4.996 1.00 0.00 H new ATOM 0 HB2 TRP A 18 1.442 -2.724 -6.610 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.747 -4.435 -6.839 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.990 -2.045 -6.531 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.265 -3.198 -6.175 1.00 0.00 H new ATOM 0 HE3 TRP A 18 0.652 -6.749 -5.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -4.226 -5.811 -5.478 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -0.971 -8.540 -4.857 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.405 -8.089 -4.911 1.00 0.00 H new ATOM 319 N LYS A 19 1.657 -1.940 -3.261 1.00 0.00 N ATOM 320 CA LYS A 19 1.837 -0.621 -2.687 1.00 0.00 C ATOM 321 C LYS A 19 2.637 -0.723 -1.397 1.00 0.00 C ATOM 322 O LYS A 19 2.866 0.281 -0.725 1.00 0.00 O ATOM 323 CB LYS A 19 0.472 0.010 -2.429 1.00 0.00 C ATOM 324 CG LYS A 19 0.647 1.498 -2.137 1.00 0.00 C ATOM 325 CD LYS A 19 -0.234 1.892 -0.955 1.00 0.00 C ATOM 326 CE LYS A 19 0.478 2.954 -0.122 1.00 0.00 C ATOM 327 NZ LYS A 19 -0.283 3.264 1.099 1.00 0.00 N ATOM 0 H LYS A 19 0.970 -2.519 -2.778 1.00 0.00 H new ATOM 0 HA LYS A 19 2.389 0.010 -3.383 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.174 -0.128 -3.296 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.015 -0.482 -1.587 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.692 1.715 -1.914 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.380 2.086 -3.015 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.190 2.275 -1.312 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.450 1.018 -0.341 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.475 2.604 0.146 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.607 3.860 -0.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.222 3.989 1.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.225 3.620 0.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.384 2.403 1.673 1.00 0.00 H new ATOM 341 N MET A 20 3.064 -1.940 -1.051 1.00 0.00 N ATOM 342 CA MET A 20 3.833 -2.163 0.157 1.00 0.00 C ATOM 343 C MET A 20 5.035 -1.230 0.185 1.00 0.00 C ATOM 344 O MET A 20 5.022 -0.176 -0.447 1.00 0.00 O ATOM 345 CB MET A 20 4.280 -3.621 0.211 1.00 0.00 C ATOM 346 CG MET A 20 3.717 -4.279 1.468 1.00 0.00 C ATOM 347 SD MET A 20 4.009 -3.337 2.985 1.00 0.00 S ATOM 348 CE MET A 20 2.393 -2.538 3.145 1.00 0.00 C ATOM 0 H MET A 20 2.885 -2.782 -1.598 1.00 0.00 H new ATOM 0 HA MET A 20 3.215 -1.952 1.030 1.00 0.00 H new ATOM 0 HB2 MET A 20 3.934 -4.152 -0.676 1.00 0.00 H new ATOM 0 HB3 MET A 20 5.368 -3.679 0.213 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.644 -4.421 1.342 1.00 0.00 H new ATOM 0 HG3 MET A 20 4.159 -5.269 1.577 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.530 -1.468 3.301 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.815 -2.701 2.235 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.859 -2.963 3.995 1.00 0.00 H new