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 Single : A 4 SER OG : rot 84:sc= 1.44 USER MOD Single : A 5 GLN : amide:sc= -1.52 K(o=-1.5,f=-3.8!) USER MOD Single : A 7 THR OG1 : rot 62:sc= 1.25 USER MOD Single : A 9 SER OG : rot 177:sc= 1.06 USER MOD Single : A 13 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0789) 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 142:sc= -7.38! (180deg=-10.1!) USER MOD ----------------------------------------------------------------- ATOM 48 N SER A 4 -12.327 5.636 -1.593 1.00 0.00 N ATOM 49 CA SER A 4 -11.794 4.886 -0.474 1.00 0.00 C ATOM 50 C SER A 4 -12.433 5.366 0.822 1.00 0.00 C ATOM 51 O SER A 4 -12.094 6.435 1.324 1.00 0.00 O ATOM 52 CB SER A 4 -10.278 5.055 -0.425 1.00 0.00 C ATOM 53 OG SER A 4 -9.674 3.809 -0.160 1.00 0.00 O ATOM 0 HA SER A 4 -12.025 3.828 -0.598 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.915 5.453 -1.373 1.00 0.00 H new ATOM 0 HB3 SER A 4 -10.006 5.774 0.348 1.00 0.00 H new ATOM 0 HG SER A 4 -9.576 3.308 -0.997 1.00 0.00 H new ATOM 59 N GLN A 5 -13.360 4.572 1.362 1.00 0.00 N ATOM 60 CA GLN A 5 -14.039 4.919 2.594 1.00 0.00 C ATOM 61 C GLN A 5 -14.739 3.693 3.162 1.00 0.00 C ATOM 62 O GLN A 5 -14.162 2.961 3.963 1.00 0.00 O ATOM 63 CB GLN A 5 -15.043 6.036 2.321 1.00 0.00 C ATOM 64 CG GLN A 5 -14.545 7.334 2.952 1.00 0.00 C ATOM 65 CD GLN A 5 -14.069 8.308 1.884 1.00 0.00 C ATOM 66 OE1 GLN A 5 -14.454 8.197 0.723 1.00 0.00 O ATOM 67 NE2 GLN A 5 -13.227 9.266 2.281 1.00 0.00 N ATOM 0 H GLN A 5 -13.653 3.683 0.957 1.00 0.00 H new ATOM 0 HA GLN A 5 -13.313 5.270 3.328 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -15.173 6.168 1.247 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -16.018 5.771 2.730 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -15.345 7.790 3.535 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -13.730 7.118 3.643 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -12.936 9.317 3.257 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -12.875 9.947 1.608 1.00 0.00 H new ATOM 76 N GLU A 6 -15.988 3.468 2.744 1.00 0.00 N ATOM 77 CA GLU A 6 -16.755 2.332 3.213 1.00 0.00 C ATOM 78 C GLU A 6 -17.093 1.416 2.045 1.00 0.00 C ATOM 79 O GLU A 6 -18.219 0.936 1.935 1.00 0.00 O ATOM 80 CB GLU A 6 -18.026 2.826 3.898 1.00 0.00 C ATOM 81 CG GLU A 6 -17.659 3.541 5.195 1.00 0.00 C ATOM 82 CD GLU A 6 -18.164 2.766 6.404 1.00 0.00 C ATOM 83 OE1 GLU A 6 -19.256 2.170 6.280 1.00 0.00 O ATOM 84 OE2 GLU A 6 -17.450 2.785 7.430 1.00 0.00 O ATOM 0 H GLU A 6 -16.482 4.064 2.080 1.00 0.00 H new ATOM 0 HA GLU A 6 -16.166 1.764 3.933 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.568 3.503 3.238 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -18.689 1.986 4.108 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -16.577 3.656 5.258 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -18.087 4.544 5.196 1.00 0.00 H new ATOM 91 N THR A 7 -16.114 1.174 1.171 1.00 0.00 N ATOM 92 CA THR A 7 -16.315 0.317 0.020 1.00 0.00 C ATOM 93 C THR A 7 -14.988 0.071 -0.682 1.00 0.00 C ATOM 94 O THR A 7 -14.240 -0.828 -0.303 1.00 0.00 O ATOM 95 CB THR A 7 -17.316 0.970 -0.930 1.00 0.00 C ATOM 96 OG1 THR A 7 -18.615 0.513 -0.630 1.00 0.00 O ATOM 97 CG2 THR A 7 -16.966 0.601 -2.369 1.00 0.00 C ATOM 0 H THR A 7 -15.175 1.564 1.246 1.00 0.00 H new ATOM 0 HA THR A 7 -16.713 -0.644 0.344 1.00 0.00 H new ATOM 0 HB THR A 7 -17.276 2.053 -0.813 1.00 0.00 H new ATOM 0 HG1 THR A 7 -18.852 0.776 0.284 1.00 0.00 H new ATOM 0 HG21 THR A 7 -17.680 1.067 -3.048 1.00 0.00 H new ATOM 0 HG22 THR A 7 -15.961 0.954 -2.601 1.00 0.00 H new ATOM 0 HG23 THR A 7 -17.006 -0.482 -2.487 1.00 0.00 H new ATOM 105 N PHE A 8 -14.695 0.873 -1.708 1.00 0.00 N ATOM 106 CA PHE A 8 -13.461 0.737 -2.455 1.00 0.00 C ATOM 107 C PHE A 8 -12.288 0.603 -1.495 1.00 0.00 C ATOM 108 O PHE A 8 -11.206 0.173 -1.889 1.00 0.00 O ATOM 109 CB PHE A 8 -13.281 1.951 -3.363 1.00 0.00 C ATOM 110 CG PHE A 8 -14.097 3.148 -2.937 1.00 0.00 C ATOM 111 CD1 PHE A 8 -14.248 3.444 -1.577 1.00 0.00 C ATOM 112 CD2 PHE A 8 -14.705 3.960 -3.902 1.00 0.00 C ATOM 113 CE1 PHE A 8 -15.006 4.553 -1.182 1.00 0.00 C ATOM 114 CE2 PHE A 8 -15.463 5.069 -3.506 1.00 0.00 C ATOM 115 CZ PHE A 8 -15.614 5.365 -2.146 1.00 0.00 C ATOM 0 H PHE A 8 -15.304 1.623 -2.035 1.00 0.00 H new ATOM 0 HA PHE A 8 -13.503 -0.160 -3.073 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -12.227 2.228 -3.382 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -13.557 1.677 -4.381 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -13.780 2.817 -0.833 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -14.590 3.731 -4.951 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -15.121 4.782 -0.133 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -15.931 5.696 -4.250 1.00 0.00 H new ATOM 0 HZ PHE A 8 -16.200 6.220 -1.841 1.00 0.00 H new ATOM 125 N SER A 9 -12.505 0.972 -0.230 1.00 0.00 N ATOM 126 CA SER A 9 -11.467 0.890 0.778 1.00 0.00 C ATOM 127 C SER A 9 -11.314 -0.551 1.245 1.00 0.00 C ATOM 128 O SER A 9 -10.210 -0.988 1.564 1.00 0.00 O ATOM 129 CB SER A 9 -11.821 1.803 1.948 1.00 0.00 C ATOM 130 OG SER A 9 -12.978 1.315 2.590 1.00 0.00 O ATOM 0 H SER A 9 -13.396 1.330 0.113 1.00 0.00 H new ATOM 0 HA SER A 9 -10.517 1.217 0.354 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.991 1.847 2.654 1.00 0.00 H new ATOM 0 HB3 SER A 9 -11.990 2.819 1.592 1.00 0.00 H new ATOM 0 HG SER A 9 -13.178 1.871 3.372 1.00 0.00 H new ATOM 136 N ASP A 10 -12.425 -1.289 1.283 1.00 0.00 N ATOM 137 CA ASP A 10 -12.409 -2.674 1.710 1.00 0.00 C ATOM 138 C ASP A 10 -11.425 -3.463 0.859 1.00 0.00 C ATOM 139 O ASP A 10 -10.844 -4.441 1.325 1.00 0.00 O ATOM 140 CB ASP A 10 -13.814 -3.257 1.594 1.00 0.00 C ATOM 141 CG ASP A 10 -14.830 -2.170 1.273 1.00 0.00 C ATOM 142 OD1 ASP A 10 -14.803 -1.141 1.982 1.00 0.00 O ATOM 143 OD2 ASP A 10 -15.614 -2.388 0.324 1.00 0.00 O ATOM 0 H ASP A 10 -13.347 -0.941 1.020 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.090 -2.735 2.750 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.832 -4.019 0.815 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.086 -3.750 2.528 1.00 0.00 H new ATOM 148 N LEU A 11 -11.238 -3.037 -0.392 1.00 0.00 N ATOM 149 CA LEU A 11 -10.327 -3.705 -1.300 1.00 0.00 C ATOM 150 C LEU A 11 -8.901 -3.250 -1.028 1.00 0.00 C ATOM 151 O LEU A 11 -8.284 -3.681 -0.056 1.00 0.00 O ATOM 152 CB LEU A 11 -10.727 -3.396 -2.740 1.00 0.00 C ATOM 153 CG LEU A 11 -11.660 -2.188 -2.761 1.00 0.00 C ATOM 154 CD1 LEU A 11 -12.534 -2.199 -1.509 1.00 0.00 C ATOM 155 CD2 LEU A 11 -10.833 -0.907 -2.794 1.00 0.00 C ATOM 0 H LEU A 11 -11.712 -2.228 -0.793 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.379 -4.783 -1.145 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.840 -3.194 -3.340 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -11.222 -4.259 -3.184 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.294 -2.233 -3.647 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.201 -1.337 -1.523 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.125 -3.114 -1.486 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.901 -2.154 -0.623 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.499 -0.044 -2.809 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.199 -0.860 -1.909 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.209 -0.899 -3.688 1.00 0.00 H new ATOM 167 N TRP A 12 -8.376 -2.375 -1.889 1.00 0.00 N ATOM 168 CA TRP A 12 -7.027 -1.868 -1.732 1.00 0.00 C ATOM 169 C TRP A 12 -6.289 -2.677 -0.676 1.00 0.00 C ATOM 170 O TRP A 12 -5.100 -2.953 -0.820 1.00 0.00 O ATOM 171 CB TRP A 12 -7.081 -0.393 -1.344 1.00 0.00 C ATOM 172 CG TRP A 12 -8.217 0.374 -1.941 1.00 0.00 C ATOM 173 CD1 TRP A 12 -9.025 1.223 -1.269 1.00 0.00 C ATOM 174 CD2 TRP A 12 -8.691 0.382 -3.322 1.00 0.00 C ATOM 175 NE1 TRP A 12 -9.960 1.752 -2.133 1.00 0.00 N ATOM 176 CE2 TRP A 12 -9.800 1.266 -3.415 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.298 -0.268 -4.506 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -10.482 1.493 -4.614 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -8.975 -0.047 -5.714 1.00 0.00 C ATOM 180 CH2 TRP A 12 -10.065 0.831 -5.772 1.00 0.00 C ATOM 0 H TRP A 12 -8.872 -2.007 -2.701 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.488 -1.963 -2.674 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.143 -0.320 -0.258 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.146 0.081 -1.642 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -8.950 1.452 -0.216 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -10.681 2.420 -1.859 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.460 -0.949 -4.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -11.321 2.172 -4.645 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.653 -0.559 -6.609 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -10.580 0.995 -6.707 1.00 0.00 H new ATOM 191 N LYS A 13 -6.998 -3.058 0.390 1.00 0.00 N ATOM 192 CA LYS A 13 -6.407 -3.832 1.463 1.00 0.00 C ATOM 193 C LYS A 13 -5.679 -5.040 0.890 1.00 0.00 C ATOM 194 O LYS A 13 -4.991 -5.755 1.615 1.00 0.00 O ATOM 195 CB LYS A 13 -7.499 -4.270 2.434 1.00 0.00 C ATOM 196 CG LYS A 13 -6.868 -4.651 3.770 1.00 0.00 C ATOM 197 CD LYS A 13 -7.540 -5.909 4.311 1.00 0.00 C ATOM 198 CE LYS A 13 -7.748 -5.768 5.817 1.00 0.00 C ATOM 199 NZ LYS A 13 -6.461 -5.654 6.519 1.00 0.00 N ATOM 0 HA LYS A 13 -5.684 -3.220 2.001 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.219 -3.464 2.576 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.047 -5.118 2.023 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.799 -4.823 3.643 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.977 -3.833 4.482 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.497 -6.065 3.814 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.924 -6.783 4.098 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.357 -4.888 6.023 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.297 -6.631 6.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.621 -5.696 7.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.839 -6.437 6.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.012 -4.748 6.275 1.00 0.00 H new ATOM 213 N LEU A 14 -5.832 -5.266 -0.417 1.00 0.00 N ATOM 214 CA LEU A 14 -5.190 -6.383 -1.081 1.00 0.00 C ATOM 215 C LEU A 14 -3.823 -5.960 -1.599 1.00 0.00 C ATOM 216 O LEU A 14 -2.867 -6.730 -1.534 1.00 0.00 O ATOM 217 CB LEU A 14 -6.074 -6.870 -2.225 1.00 0.00 C ATOM 218 CG LEU A 14 -6.522 -5.677 -3.065 1.00 0.00 C ATOM 219 CD1 LEU A 14 -7.471 -4.806 -2.247 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.302 -4.857 -3.474 1.00 0.00 C ATOM 0 H LEU A 14 -6.399 -4.682 -1.032 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.051 -7.200 -0.373 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.527 -7.580 -2.845 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.943 -7.396 -1.829 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.036 -6.033 -3.958 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.791 -3.954 -2.847 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.342 -5.392 -1.955 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.958 -4.449 -1.354 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.621 -4.005 -4.074 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.788 -4.500 -2.582 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.625 -5.479 -4.059 1.00 0.00 H new ATOM 232 N LEU A 15 -3.731 -4.732 -2.114 1.00 0.00 N ATOM 233 CA LEU A 15 -2.484 -4.214 -2.639 1.00 0.00 C ATOM 234 C LEU A 15 -1.597 -3.745 -1.495 1.00 0.00 C ATOM 235 O LEU A 15 -0.421 -3.450 -1.699 1.00 0.00 O ATOM 236 CB LEU A 15 -2.776 -3.066 -3.602 1.00 0.00 C ATOM 237 CG LEU A 15 -2.057 -1.808 -3.126 1.00 0.00 C ATOM 238 CD1 LEU A 15 -0.570 -1.917 -3.450 1.00 0.00 C ATOM 239 CD2 LEU A 15 -2.643 -0.588 -3.832 1.00 0.00 C ATOM 0 H LEU A 15 -4.514 -4.082 -2.175 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.959 -5.001 -3.180 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.446 -3.328 -4.607 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.850 -2.886 -3.655 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.187 -1.702 -2.049 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.057 -1.018 -3.110 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.151 -2.787 -2.945 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.439 -2.024 -4.527 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.129 0.311 -3.492 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.514 -0.694 -4.909 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.705 -0.509 -3.600 1.00 0.00 H new ATOM 251 N LYS A 16 -2.163 -3.676 -0.288 1.00 0.00 N ATOM 252 CA LYS A 16 -1.421 -3.244 0.879 1.00 0.00 C ATOM 253 C LYS A 16 -0.033 -3.869 0.872 1.00 0.00 C ATOM 254 O LYS A 16 0.966 -3.170 1.025 1.00 0.00 O ATOM 255 CB LYS A 16 -2.184 -3.639 2.141 1.00 0.00 C ATOM 256 CG LYS A 16 -1.202 -4.149 3.191 1.00 0.00 C ATOM 257 CD LYS A 16 -0.885 -5.617 2.921 1.00 0.00 C ATOM 258 CE LYS A 16 -2.166 -6.351 2.532 1.00 0.00 C ATOM 259 NZ LYS A 16 -2.063 -7.787 2.832 1.00 0.00 N ATOM 0 H LYS A 16 -3.137 -3.917 -0.102 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.309 -2.160 0.860 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.735 -2.782 2.529 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.918 -4.411 1.909 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.287 -3.558 3.166 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.628 -4.035 4.188 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.149 -5.700 2.122 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.446 -6.074 3.808 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.012 -5.923 3.070 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.361 -6.211 1.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.946 -8.263 2.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.269 -8.197 2.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.900 -7.918 3.851 1.00 0.00 H new ATOM 273 N LYS A 17 0.027 -5.191 0.692 1.00 0.00 N ATOM 274 CA LYS A 17 1.290 -5.901 0.666 1.00 0.00 C ATOM 275 C LYS A 17 2.226 -5.255 -0.346 1.00 0.00 C ATOM 276 O LYS A 17 3.444 -5.317 -0.197 1.00 0.00 O ATOM 277 CB LYS A 17 1.042 -7.365 0.315 1.00 0.00 C ATOM 278 CG LYS A 17 2.307 -7.962 -0.296 1.00 0.00 C ATOM 279 CD LYS A 17 2.986 -8.869 0.726 1.00 0.00 C ATOM 280 CE LYS A 17 2.488 -10.301 0.547 1.00 0.00 C ATOM 281 NZ LYS A 17 3.228 -11.230 1.415 1.00 0.00 N ATOM 0 H LYS A 17 -0.792 -5.785 0.563 1.00 0.00 H new ATOM 0 HA LYS A 17 1.760 -5.850 1.648 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.759 -7.922 1.208 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.212 -7.446 -0.387 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.058 -8.529 -1.193 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.987 -7.166 -0.601 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.068 -8.831 0.600 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.770 -8.521 1.736 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.424 -10.351 0.778 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.602 -10.602 -0.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.870 -12.196 1.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.240 -11.197 1.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.098 -10.954 2.409 1.00 0.00 H new ATOM 295 N TRP A 18 1.653 -4.634 -1.380 1.00 0.00 N ATOM 296 CA TRP A 18 2.441 -3.981 -2.407 1.00 0.00 C ATOM 297 C TRP A 18 2.284 -2.471 -2.299 1.00 0.00 C ATOM 298 O TRP A 18 3.036 -1.720 -2.917 1.00 0.00 O ATOM 299 CB TRP A 18 1.994 -4.474 -3.780 1.00 0.00 C ATOM 300 CG TRP A 18 0.598 -5.007 -3.834 1.00 0.00 C ATOM 301 CD1 TRP A 18 -0.431 -4.433 -4.494 1.00 0.00 C ATOM 302 CD2 TRP A 18 0.052 -6.211 -3.214 1.00 0.00 C ATOM 303 NE1 TRP A 18 -1.569 -5.194 -4.327 1.00 0.00 N ATOM 304 CE2 TRP A 18 -1.327 -6.305 -3.544 1.00 0.00 C ATOM 305 CE3 TRP A 18 0.581 -7.234 -2.407 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -2.137 -7.353 -3.099 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -0.223 -8.291 -1.955 1.00 0.00 C ATOM 308 CH2 TRP A 18 -1.579 -8.353 -2.298 1.00 0.00 C ATOM 0 H TRP A 18 0.645 -4.574 -1.521 1.00 0.00 H new ATOM 0 HA TRP A 18 3.494 -4.226 -2.272 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.081 -3.652 -4.491 1.00 0.00 H new ATOM 0 HB3 TRP A 18 2.679 -5.255 -4.110 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.372 -3.518 -5.065 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -2.477 -4.964 -4.732 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.625 -7.205 -2.130 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -3.182 -7.390 -3.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 0.208 -9.064 -1.337 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -2.191 -9.170 -1.945 1.00 0.00 H new ATOM 319 N LYS A 19 1.303 -2.026 -1.510 1.00 0.00 N ATOM 320 CA LYS A 19 1.054 -0.611 -1.326 1.00 0.00 C ATOM 321 C LYS A 19 1.798 -0.109 -0.097 1.00 0.00 C ATOM 322 O LYS A 19 1.784 1.084 0.197 1.00 0.00 O ATOM 323 CB LYS A 19 -0.447 -0.374 -1.183 1.00 0.00 C ATOM 324 CG LYS A 19 -0.689 0.775 -0.207 1.00 0.00 C ATOM 325 CD LYS A 19 -2.190 0.973 -0.017 1.00 0.00 C ATOM 326 CE LYS A 19 -2.445 1.690 1.306 1.00 0.00 C ATOM 327 NZ LYS A 19 -3.857 1.580 1.702 1.00 0.00 N ATOM 0 H LYS A 19 0.671 -2.635 -0.990 1.00 0.00 H new ATOM 0 HA LYS A 19 1.416 -0.060 -2.194 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.883 -0.139 -2.154 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.937 -1.279 -0.824 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.216 0.559 0.751 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.236 1.691 -0.587 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.598 1.555 -0.843 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.699 0.009 -0.024 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.811 1.263 2.083 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.171 2.741 1.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.004 2.076 2.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.457 2.009 0.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.109 0.577 1.813 1.00 0.00 H new ATOM 341 N MET A 20 2.451 -1.025 0.623 1.00 0.00 N ATOM 342 CA MET A 20 3.194 -0.670 1.815 1.00 0.00 C ATOM 343 C MET A 20 4.688 -0.737 1.533 1.00 0.00 C ATOM 344 O MET A 20 5.132 -1.530 0.706 1.00 0.00 O ATOM 345 CB MET A 20 2.816 -1.617 2.950 1.00 0.00 C ATOM 346 CG MET A 20 1.402 -1.301 3.427 1.00 0.00 C ATOM 347 SD MET A 20 1.252 0.287 4.283 1.00 0.00 S ATOM 348 CE MET A 20 0.456 1.248 2.972 1.00 0.00 C ATOM 0 H MET A 20 2.475 -2.018 0.393 1.00 0.00 H new ATOM 0 HA MET A 20 2.946 0.349 2.111 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.874 -2.651 2.610 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.521 -1.513 3.775 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.731 -1.304 2.568 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.069 -2.095 4.095 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.282 1.919 3.410 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.208 1.832 2.441 1.00 0.00 H new ATOM 0 HE3 MET A 20 -0.038 0.572 2.274 1.00 0.00 H new