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 Single : A 4 SER OG : rot 104:sc= 2.13 USER MOD Single : A 5 GLN : amide:sc= -0.109 K(o=-0.11,f=-1.5!) USER MOD Single : A 7 THR OG1 : rot 70:sc= 0.0857 USER MOD Single : A 9 SER OG : rot 180:sc= -1.28 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 -158:sc= -0.457 (180deg=-1.41) USER MOD ----------------------------------------------------------------- ATOM 48 N SER A 4 -10.808 6.478 -1.872 1.00 0.00 N ATOM 49 CA SER A 4 -10.466 5.139 -1.437 1.00 0.00 C ATOM 50 C SER A 4 -10.041 5.164 0.025 1.00 0.00 C ATOM 51 O SER A 4 -8.878 5.420 0.331 1.00 0.00 O ATOM 52 CB SER A 4 -9.346 4.589 -2.316 1.00 0.00 C ATOM 53 OG SER A 4 -8.426 3.880 -1.517 1.00 0.00 O ATOM 0 HA SER A 4 -11.336 4.489 -1.531 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.759 3.933 -3.082 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.841 5.405 -2.833 1.00 0.00 H new ATOM 0 HG SER A 4 -8.557 2.917 -1.644 1.00 0.00 H new ATOM 59 N GLN A 5 -10.987 4.895 0.928 1.00 0.00 N ATOM 60 CA GLN A 5 -10.706 4.888 2.349 1.00 0.00 C ATOM 61 C GLN A 5 -12.002 5.043 3.133 1.00 0.00 C ATOM 62 O GLN A 5 -12.094 4.604 4.277 1.00 0.00 O ATOM 63 CB GLN A 5 -9.736 6.019 2.680 1.00 0.00 C ATOM 64 CG GLN A 5 -10.117 7.266 1.887 1.00 0.00 C ATOM 65 CD GLN A 5 -10.094 8.501 2.775 1.00 0.00 C ATOM 66 OE1 GLN A 5 -9.432 8.512 3.811 1.00 0.00 O ATOM 67 NE2 GLN A 5 -10.820 9.545 2.367 1.00 0.00 N ATOM 0 H GLN A 5 -11.955 4.679 0.690 1.00 0.00 H new ATOM 0 HA GLN A 5 -10.247 3.939 2.628 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -9.761 6.233 3.749 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -8.716 5.720 2.439 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.425 7.398 1.055 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.111 7.140 1.458 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.353 9.488 1.499 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -10.841 10.400 2.923 1.00 0.00 H new ATOM 76 N GLU A 6 -13.005 5.670 2.514 1.00 0.00 N ATOM 77 CA GLU A 6 -14.287 5.876 3.157 1.00 0.00 C ATOM 78 C GLU A 6 -15.403 5.332 2.276 1.00 0.00 C ATOM 79 O GLU A 6 -16.314 6.067 1.899 1.00 0.00 O ATOM 80 CB GLU A 6 -14.486 7.365 3.424 1.00 0.00 C ATOM 81 CG GLU A 6 -14.458 8.128 2.103 1.00 0.00 C ATOM 82 CD GLU A 6 -15.410 9.315 2.140 1.00 0.00 C ATOM 83 OE1 GLU A 6 -15.193 10.189 3.007 1.00 0.00 O ATOM 84 OE2 GLU A 6 -16.337 9.325 1.302 1.00 0.00 O ATOM 0 H GLU A 6 -12.945 6.041 1.566 1.00 0.00 H new ATOM 0 HA GLU A 6 -14.311 5.342 4.107 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.436 7.530 3.931 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.703 7.734 4.086 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -13.445 8.476 1.901 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -14.735 7.460 1.287 1.00 0.00 H new ATOM 91 N THR A 7 -15.332 4.040 1.949 1.00 0.00 N ATOM 92 CA THR A 7 -16.337 3.409 1.117 1.00 0.00 C ATOM 93 C THR A 7 -15.899 1.997 0.756 1.00 0.00 C ATOM 94 O THR A 7 -16.352 1.029 1.364 1.00 0.00 O ATOM 95 CB THR A 7 -16.553 4.246 -0.141 1.00 0.00 C ATOM 96 OG1 THR A 7 -17.874 4.740 -0.154 1.00 0.00 O ATOM 97 CG2 THR A 7 -16.322 3.378 -1.375 1.00 0.00 C ATOM 0 H THR A 7 -14.584 3.416 2.253 1.00 0.00 H new ATOM 0 HA THR A 7 -17.278 3.346 1.663 1.00 0.00 H new ATOM 0 HB THR A 7 -15.852 5.081 -0.148 1.00 0.00 H new ATOM 0 HG1 THR A 7 -17.978 5.414 0.550 1.00 0.00 H new ATOM 0 HG21 THR A 7 -16.476 3.975 -2.274 1.00 0.00 H new ATOM 0 HG22 THR A 7 -15.302 2.995 -1.364 1.00 0.00 H new ATOM 0 HG23 THR A 7 -17.023 2.543 -1.369 1.00 0.00 H new ATOM 105 N PHE A 8 -15.014 1.880 -0.236 1.00 0.00 N ATOM 106 CA PHE A 8 -14.520 0.589 -0.671 1.00 0.00 C ATOM 107 C PHE A 8 -13.252 0.236 0.094 1.00 0.00 C ATOM 108 O PHE A 8 -12.797 -0.904 0.051 1.00 0.00 O ATOM 109 CB PHE A 8 -14.254 0.627 -2.173 1.00 0.00 C ATOM 110 CG PHE A 8 -14.241 2.023 -2.748 1.00 0.00 C ATOM 111 CD1 PHE A 8 -13.545 3.045 -2.089 1.00 0.00 C ATOM 112 CD2 PHE A 8 -14.926 2.298 -3.937 1.00 0.00 C ATOM 113 CE1 PHE A 8 -13.534 4.340 -2.621 1.00 0.00 C ATOM 114 CE2 PHE A 8 -14.915 3.593 -4.469 1.00 0.00 C ATOM 115 CZ PHE A 8 -14.220 4.614 -3.810 1.00 0.00 C ATOM 0 H PHE A 8 -14.628 2.672 -0.750 1.00 0.00 H new ATOM 0 HA PHE A 8 -15.267 -0.178 -0.467 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.295 0.150 -2.376 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -15.017 0.039 -2.684 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -13.017 2.834 -1.171 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -15.464 1.511 -4.445 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.996 5.128 -2.114 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -15.442 3.804 -5.387 1.00 0.00 H new ATOM 0 HZ PHE A 8 -14.213 5.613 -4.219 1.00 0.00 H new ATOM 125 N SER A 9 -12.683 1.220 0.794 1.00 0.00 N ATOM 126 CA SER A 9 -11.474 1.007 1.564 1.00 0.00 C ATOM 127 C SER A 9 -11.270 -0.482 1.805 1.00 0.00 C ATOM 128 O SER A 9 -10.146 -0.976 1.737 1.00 0.00 O ATOM 129 CB SER A 9 -11.575 1.761 2.887 1.00 0.00 C ATOM 130 OG SER A 9 -10.285 1.933 3.429 1.00 0.00 O ATOM 0 H SER A 9 -13.048 2.172 0.838 1.00 0.00 H new ATOM 0 HA SER A 9 -10.615 1.385 1.010 1.00 0.00 H new ATOM 0 HB2 SER A 9 -12.048 2.731 2.730 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.204 1.209 3.585 1.00 0.00 H new ATOM 0 HG SER A 9 -10.349 2.418 4.278 1.00 0.00 H new ATOM 136 N ASP A 10 -12.361 -1.197 2.087 1.00 0.00 N ATOM 137 CA ASP A 10 -12.296 -2.624 2.336 1.00 0.00 C ATOM 138 C ASP A 10 -11.291 -3.266 1.391 1.00 0.00 C ATOM 139 O ASP A 10 -10.488 -4.098 1.808 1.00 0.00 O ATOM 140 CB ASP A 10 -13.682 -3.235 2.149 1.00 0.00 C ATOM 141 CG ASP A 10 -14.592 -2.292 1.374 1.00 0.00 C ATOM 142 OD1 ASP A 10 -14.648 -1.107 1.768 1.00 0.00 O ATOM 143 OD2 ASP A 10 -15.214 -2.775 0.403 1.00 0.00 O ATOM 0 H ASP A 10 -13.300 -0.802 2.147 1.00 0.00 H new ATOM 0 HA ASP A 10 -11.969 -2.805 3.360 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.597 -4.183 1.618 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.122 -3.453 3.122 1.00 0.00 H new ATOM 148 N LEU A 11 -11.335 -2.878 0.114 1.00 0.00 N ATOM 149 CA LEU A 11 -10.431 -3.417 -0.881 1.00 0.00 C ATOM 150 C LEU A 11 -9.011 -2.945 -0.599 1.00 0.00 C ATOM 151 O LEU A 11 -8.414 -3.333 0.403 1.00 0.00 O ATOM 152 CB LEU A 11 -10.881 -2.974 -2.270 1.00 0.00 C ATOM 153 CG LEU A 11 -11.595 -1.629 -2.168 1.00 0.00 C ATOM 154 CD1 LEU A 11 -13.023 -1.847 -1.677 1.00 0.00 C ATOM 155 CD2 LEU A 11 -10.850 -0.731 -1.185 1.00 0.00 C ATOM 0 H LEU A 11 -11.994 -2.188 -0.247 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.446 -4.506 -0.838 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -10.020 -2.892 -2.934 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -11.547 -3.720 -2.703 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.617 -1.154 -3.149 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.533 -0.887 -1.604 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.555 -2.488 -2.379 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -13.002 -2.322 -0.696 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.360 0.230 -1.112 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.827 -1.205 -0.204 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.830 -0.575 -1.536 1.00 0.00 H new ATOM 167 N TRP A 12 -8.472 -2.105 -1.485 1.00 0.00 N ATOM 168 CA TRP A 12 -7.128 -1.587 -1.321 1.00 0.00 C ATOM 169 C TRP A 12 -6.342 -2.475 -0.368 1.00 0.00 C ATOM 170 O TRP A 12 -5.153 -2.709 -0.572 1.00 0.00 O ATOM 171 CB TRP A 12 -7.197 -0.156 -0.795 1.00 0.00 C ATOM 172 CG TRP A 12 -8.373 0.634 -1.271 1.00 0.00 C ATOM 173 CD1 TRP A 12 -9.187 1.373 -0.485 1.00 0.00 C ATOM 174 CD2 TRP A 12 -8.888 0.783 -2.629 1.00 0.00 C ATOM 175 NE1 TRP A 12 -10.164 1.964 -1.259 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.026 1.633 -2.591 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.510 0.286 -3.890 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -10.750 1.971 -3.738 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -9.228 0.620 -5.046 1.00 0.00 C ATOM 180 CH2 TRP A 12 -10.346 1.460 -4.975 1.00 0.00 C ATOM 0 H TRP A 12 -8.953 -1.774 -2.321 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.617 -1.583 -2.284 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.215 -0.185 0.294 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.285 0.366 -1.085 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -9.088 1.484 0.585 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -10.897 2.570 -0.892 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.651 -0.364 -3.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -11.611 2.619 -3.669 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.916 0.225 -6.002 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -10.893 1.712 -5.871 1.00 0.00 H new ATOM 191 N LYS A 13 -7.010 -2.972 0.675 1.00 0.00 N ATOM 192 CA LYS A 13 -6.371 -3.831 1.652 1.00 0.00 C ATOM 193 C LYS A 13 -5.650 -4.970 0.947 1.00 0.00 C ATOM 194 O LYS A 13 -4.922 -5.733 1.579 1.00 0.00 O ATOM 195 CB LYS A 13 -7.422 -4.372 2.617 1.00 0.00 C ATOM 196 CG LYS A 13 -6.773 -5.377 3.564 1.00 0.00 C ATOM 197 CD LYS A 13 -7.430 -5.280 4.938 1.00 0.00 C ATOM 198 CE LYS A 13 -6.565 -4.420 5.856 1.00 0.00 C ATOM 199 NZ LYS A 13 -7.247 -4.162 7.133 1.00 0.00 N ATOM 0 HA LYS A 13 -5.636 -3.259 2.218 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.865 -3.554 3.185 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.230 -4.848 2.062 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.880 -6.387 3.168 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.704 -5.178 3.645 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.426 -4.846 4.847 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.554 -6.275 5.365 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.615 -4.922 6.042 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.335 -3.474 5.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.639 -3.576 7.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.142 -3.663 6.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.444 -5.065 7.610 1.00 0.00 H new ATOM 213 N LEU A 14 -5.854 -5.084 -0.368 1.00 0.00 N ATOM 214 CA LEU A 14 -5.223 -6.128 -1.152 1.00 0.00 C ATOM 215 C LEU A 14 -3.824 -5.691 -1.563 1.00 0.00 C ATOM 216 O LEU A 14 -2.878 -6.471 -1.477 1.00 0.00 O ATOM 217 CB LEU A 14 -6.078 -6.427 -2.380 1.00 0.00 C ATOM 218 CG LEU A 14 -6.697 -5.131 -2.897 1.00 0.00 C ATOM 219 CD1 LEU A 14 -7.740 -4.632 -1.901 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.605 -4.078 -3.063 1.00 0.00 C ATOM 0 H LEU A 14 -6.455 -4.460 -0.906 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.138 -7.036 -0.554 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.468 -6.887 -3.158 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.862 -7.141 -2.126 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.174 -5.314 -3.860 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.182 -3.707 -2.270 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.520 -5.385 -1.783 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.264 -4.448 -0.938 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.046 -3.152 -3.432 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.127 -3.894 -2.101 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.861 -4.435 -3.775 1.00 0.00 H new ATOM 232 N LEU A 15 -3.695 -4.440 -2.011 1.00 0.00 N ATOM 233 CA LEU A 15 -2.415 -3.907 -2.432 1.00 0.00 C ATOM 234 C LEU A 15 -1.450 -3.890 -1.255 1.00 0.00 C ATOM 235 O LEU A 15 -0.238 -3.813 -1.444 1.00 0.00 O ATOM 236 CB LEU A 15 -2.609 -2.500 -2.990 1.00 0.00 C ATOM 237 CG LEU A 15 -2.744 -2.571 -4.509 1.00 0.00 C ATOM 238 CD1 LEU A 15 -1.382 -2.328 -5.152 1.00 0.00 C ATOM 239 CD2 LEU A 15 -3.258 -3.950 -4.910 1.00 0.00 C ATOM 0 H LEU A 15 -4.470 -3.782 -2.088 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.994 -4.540 -3.213 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.499 -2.044 -2.556 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.763 -1.869 -2.718 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.447 -1.810 -4.848 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.477 -2.379 -6.237 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.015 -1.342 -4.866 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.679 -3.089 -4.814 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.355 -4.001 -5.995 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.556 -4.712 -4.572 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.231 -4.123 -4.451 1.00 0.00 H new ATOM 251 N LYS A 16 -1.990 -3.963 -0.036 1.00 0.00 N ATOM 252 CA LYS A 16 -1.175 -3.956 1.162 1.00 0.00 C ATOM 253 C LYS A 16 -0.039 -4.960 1.021 1.00 0.00 C ATOM 254 O LYS A 16 1.129 -4.580 1.005 1.00 0.00 O ATOM 255 CB LYS A 16 -2.045 -4.291 2.370 1.00 0.00 C ATOM 256 CG LYS A 16 -1.217 -5.058 3.396 1.00 0.00 C ATOM 257 CD LYS A 16 -1.307 -6.554 3.109 1.00 0.00 C ATOM 258 CE LYS A 16 -2.738 -6.912 2.720 1.00 0.00 C ATOM 259 NZ LYS A 16 -3.051 -8.304 3.080 1.00 0.00 N ATOM 0 H LYS A 16 -2.993 -4.028 0.138 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.742 -2.966 1.305 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.437 -3.376 2.814 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.903 -4.888 2.060 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.178 -4.732 3.357 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.580 -4.848 4.402 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.622 -6.823 2.305 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.005 -7.123 3.988 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.434 -6.238 3.220 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.873 -6.771 1.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.030 -8.522 2.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.401 -8.946 2.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.944 -8.429 4.107 1.00 0.00 H new ATOM 273 N LYS A 17 -0.386 -6.245 0.919 1.00 0.00 N ATOM 274 CA LYS A 17 0.605 -7.294 0.781 1.00 0.00 C ATOM 275 C LYS A 17 1.622 -6.909 -0.285 1.00 0.00 C ATOM 276 O LYS A 17 2.759 -7.373 -0.258 1.00 0.00 O ATOM 277 CB LYS A 17 -0.089 -8.603 0.417 1.00 0.00 C ATOM 278 CG LYS A 17 0.939 -9.586 -0.137 1.00 0.00 C ATOM 279 CD LYS A 17 1.530 -10.404 1.007 1.00 0.00 C ATOM 280 CE LYS A 17 2.464 -11.470 0.440 1.00 0.00 C ATOM 281 NZ LYS A 17 2.846 -12.441 1.477 1.00 0.00 N ATOM 0 H LYS A 17 -1.351 -6.576 0.930 1.00 0.00 H new ATOM 0 HA LYS A 17 1.132 -7.427 1.726 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.576 -9.026 1.296 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.869 -8.420 -0.322 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.470 -10.247 -0.866 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.730 -9.046 -0.658 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.076 -9.753 1.690 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.732 -10.873 1.583 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.973 -11.987 -0.385 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.358 -10.997 0.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.481 -13.155 1.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.334 -11.948 2.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.993 -12.907 1.847 1.00 0.00 H new ATOM 295 N TRP A 18 1.209 -6.056 -1.226 1.00 0.00 N ATOM 296 CA TRP A 18 2.087 -5.615 -2.291 1.00 0.00 C ATOM 297 C TRP A 18 2.368 -4.126 -2.148 1.00 0.00 C ATOM 298 O TRP A 18 3.264 -3.596 -2.800 1.00 0.00 O ATOM 299 CB TRP A 18 1.440 -5.917 -3.640 1.00 0.00 C ATOM 300 CG TRP A 18 -0.035 -6.154 -3.592 1.00 0.00 C ATOM 301 CD1 TRP A 18 -0.974 -5.333 -4.110 1.00 0.00 C ATOM 302 CD2 TRP A 18 -0.765 -7.272 -3.001 1.00 0.00 C ATOM 303 NE1 TRP A 18 -2.227 -5.862 -3.882 1.00 0.00 N ATOM 304 CE2 TRP A 18 -2.156 -7.060 -3.200 1.00 0.00 C ATOM 305 CE3 TRP A 18 -0.395 -8.443 -2.316 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -3.126 -7.958 -2.747 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -1.360 -9.351 -1.857 1.00 0.00 C ATOM 308 CH2 TRP A 18 -2.723 -9.113 -2.070 1.00 0.00 C ATOM 0 H TRP A 18 0.269 -5.662 -1.264 1.00 0.00 H new ATOM 0 HA TRP A 18 3.035 -6.149 -2.229 1.00 0.00 H new ATOM 0 HB2 TRP A 18 1.638 -5.085 -4.316 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.921 -6.796 -4.068 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.774 -4.404 -4.624 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.098 -5.423 -4.180 1.00 0.00 H new ATOM 0 HE3 TRP A 18 0.651 -8.647 -2.140 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -4.174 -7.762 -2.918 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.049 -10.243 -1.334 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.459 -9.818 -1.713 1.00 0.00 H new ATOM 319 N LYS A 19 1.597 -3.452 -1.292 1.00 0.00 N ATOM 320 CA LYS A 19 1.767 -2.030 -1.069 1.00 0.00 C ATOM 321 C LYS A 19 2.539 -1.796 0.221 1.00 0.00 C ATOM 322 O LYS A 19 2.791 -0.654 0.599 1.00 0.00 O ATOM 323 CB LYS A 19 0.398 -1.358 -1.009 1.00 0.00 C ATOM 324 CG LYS A 19 0.568 0.153 -1.127 1.00 0.00 C ATOM 325 CD LYS A 19 -0.326 0.848 -0.104 1.00 0.00 C ATOM 326 CE LYS A 19 0.015 2.335 -0.057 1.00 0.00 C ATOM 327 NZ LYS A 19 -0.510 3.034 -1.240 1.00 0.00 N ATOM 0 H LYS A 19 0.849 -3.877 -0.744 1.00 0.00 H new ATOM 0 HA LYS A 19 2.336 -1.596 -1.891 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.236 -1.727 -1.815 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.100 -1.607 -0.072 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.610 0.426 -0.960 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.310 0.481 -2.134 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.374 0.713 -0.370 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.186 0.401 0.880 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.402 2.779 0.847 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.096 2.462 -0.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.265 4.043 -1.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.093 2.623 -2.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.544 2.930 -1.274 1.00 0.00 H new ATOM 341 N MET A 20 2.916 -2.883 0.899 1.00 0.00 N ATOM 342 CA MET A 20 3.655 -2.789 2.142 1.00 0.00 C ATOM 343 C MET A 20 5.038 -2.210 1.880 1.00 0.00 C ATOM 344 O MET A 20 5.495 -2.179 0.739 1.00 0.00 O ATOM 345 CB MET A 20 3.760 -4.173 2.776 1.00 0.00 C ATOM 346 CG MET A 20 3.674 -4.045 4.294 1.00 0.00 C ATOM 347 SD MET A 20 2.002 -4.253 4.955 1.00 0.00 S ATOM 348 CE MET A 20 1.437 -2.536 4.858 1.00 0.00 C ATOM 0 H MET A 20 2.717 -3.837 0.600 1.00 0.00 H new ATOM 0 HA MET A 20 3.131 -2.126 2.831 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.959 -4.815 2.409 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.701 -4.644 2.493 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.329 -4.788 4.749 1.00 0.00 H new ATOM 0 HG3 MET A 20 4.051 -3.065 4.588 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.613 -2.384 5.555 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.258 -1.868 5.116 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.099 -2.321 3.844 1.00 0.00 H new