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 180:sc= -0.0768 USER MOD Single : A 5 GLN : amide:sc= -0.2 K(o=-0.2,f=-1.5!) USER MOD Single : A 7 THR OG1 : rot 47:sc= 1.14 USER MOD Single : A 9 SER OG : rot 172:sc= 0.963 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 166:sc= -1.77 (180deg=-2.53!) USER MOD ----------------------------------------------------------------- ATOM 48 N SER A 4 -9.820 6.869 -1.782 1.00 0.00 N ATOM 49 CA SER A 4 -9.420 6.033 -0.669 1.00 0.00 C ATOM 50 C SER A 4 -9.738 6.734 0.644 1.00 0.00 C ATOM 51 O SER A 4 -9.086 7.713 1.002 1.00 0.00 O ATOM 52 CB SER A 4 -7.929 5.729 -0.772 1.00 0.00 C ATOM 53 OG SER A 4 -7.335 5.854 0.501 1.00 0.00 O ATOM 0 HA SER A 4 -9.972 5.093 -0.699 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.778 4.721 -1.158 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.455 6.414 -1.475 1.00 0.00 H new ATOM 0 HG SER A 4 -6.377 5.658 0.436 1.00 0.00 H new ATOM 59 N GLN A 5 -10.744 6.230 1.364 1.00 0.00 N ATOM 60 CA GLN A 5 -11.142 6.810 2.631 1.00 0.00 C ATOM 61 C GLN A 5 -11.944 5.795 3.434 1.00 0.00 C ATOM 62 O GLN A 5 -11.380 5.036 4.219 1.00 0.00 O ATOM 63 CB GLN A 5 -11.964 8.069 2.376 1.00 0.00 C ATOM 64 CG GLN A 5 -11.165 9.296 2.808 1.00 0.00 C ATOM 65 CD GLN A 5 -11.727 9.885 4.094 1.00 0.00 C ATOM 66 OE1 GLN A 5 -12.399 9.192 4.855 1.00 0.00 O ATOM 67 NE2 GLN A 5 -11.451 11.169 4.334 1.00 0.00 N ATOM 0 H GLN A 5 -11.294 5.418 1.082 1.00 0.00 H new ATOM 0 HA GLN A 5 -10.257 7.080 3.206 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -12.219 8.142 1.319 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -12.903 8.021 2.927 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -10.120 9.021 2.955 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.189 10.047 2.018 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -10.888 11.702 3.671 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.803 11.617 5.180 1.00 0.00 H new ATOM 76 N GLU A 6 -13.264 5.783 3.235 1.00 0.00 N ATOM 77 CA GLU A 6 -14.132 4.861 3.940 1.00 0.00 C ATOM 78 C GLU A 6 -14.863 3.971 2.944 1.00 0.00 C ATOM 79 O GLU A 6 -16.063 3.740 3.079 1.00 0.00 O ATOM 80 CB GLU A 6 -15.125 5.649 4.791 1.00 0.00 C ATOM 81 CG GLU A 6 -15.909 6.609 3.901 1.00 0.00 C ATOM 82 CD GLU A 6 -17.191 7.060 4.585 1.00 0.00 C ATOM 83 OE1 GLU A 6 -18.202 6.342 4.427 1.00 0.00 O ATOM 84 OE2 GLU A 6 -17.136 8.114 5.255 1.00 0.00 O ATOM 0 H GLU A 6 -13.748 6.406 2.588 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.536 4.224 4.594 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.807 4.967 5.298 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.596 6.204 5.566 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.293 7.477 3.665 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.149 6.122 2.956 1.00 0.00 H new ATOM 91 N THR A 7 -14.136 3.471 1.943 1.00 0.00 N ATOM 92 CA THR A 7 -14.720 2.610 0.935 1.00 0.00 C ATOM 93 C THR A 7 -13.625 2.015 0.062 1.00 0.00 C ATOM 94 O THR A 7 -13.066 0.970 0.387 1.00 0.00 O ATOM 95 CB THR A 7 -15.708 3.412 0.092 1.00 0.00 C ATOM 96 OG1 THR A 7 -17.010 3.245 0.607 1.00 0.00 O ATOM 97 CG2 THR A 7 -15.664 2.917 -1.351 1.00 0.00 C ATOM 0 H THR A 7 -13.140 3.653 1.816 1.00 0.00 H new ATOM 0 HA THR A 7 -15.254 1.792 1.418 1.00 0.00 H new ATOM 0 HB THR A 7 -15.438 4.468 0.123 1.00 0.00 H new ATOM 0 HG1 THR A 7 -16.994 3.357 1.580 1.00 0.00 H new ATOM 0 HG21 THR A 7 -16.369 3.489 -1.954 1.00 0.00 H new ATOM 0 HG22 THR A 7 -14.658 3.046 -1.750 1.00 0.00 H new ATOM 0 HG23 THR A 7 -15.933 1.861 -1.382 1.00 0.00 H new ATOM 105 N PHE A 8 -13.318 2.685 -1.052 1.00 0.00 N ATOM 106 CA PHE A 8 -12.292 2.221 -1.963 1.00 0.00 C ATOM 107 C PHE A 8 -11.019 1.906 -1.191 1.00 0.00 C ATOM 108 O PHE A 8 -10.150 1.191 -1.686 1.00 0.00 O ATOM 109 CB PHE A 8 -12.032 3.289 -3.022 1.00 0.00 C ATOM 110 CG PHE A 8 -12.500 4.666 -2.616 1.00 0.00 C ATOM 111 CD1 PHE A 8 -12.347 5.096 -1.292 1.00 0.00 C ATOM 112 CD2 PHE A 8 -13.090 5.512 -3.562 1.00 0.00 C ATOM 113 CE1 PHE A 8 -12.783 6.371 -0.915 1.00 0.00 C ATOM 114 CE2 PHE A 8 -13.526 6.788 -3.185 1.00 0.00 C ATOM 115 CZ PHE A 8 -13.372 7.218 -1.862 1.00 0.00 C ATOM 0 H PHE A 8 -13.772 3.553 -1.337 1.00 0.00 H new ATOM 0 HA PHE A 8 -12.627 1.310 -2.459 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -10.964 3.325 -3.235 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -12.532 3.002 -3.947 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.892 4.443 -0.562 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -13.209 5.181 -4.583 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.665 6.702 0.106 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -13.981 7.441 -3.915 1.00 0.00 H new ATOM 0 HZ PHE A 8 -13.707 8.203 -1.572 1.00 0.00 H new ATOM 125 N SER A 9 -10.909 2.441 0.028 1.00 0.00 N ATOM 126 CA SER A 9 -9.746 2.213 0.860 1.00 0.00 C ATOM 127 C SER A 9 -9.814 0.822 1.474 1.00 0.00 C ATOM 128 O SER A 9 -8.784 0.212 1.752 1.00 0.00 O ATOM 129 CB SER A 9 -9.682 3.281 1.948 1.00 0.00 C ATOM 130 OG SER A 9 -10.789 3.139 2.810 1.00 0.00 O ATOM 0 H SER A 9 -11.620 3.036 0.454 1.00 0.00 H new ATOM 0 HA SER A 9 -8.843 2.276 0.253 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.754 3.186 2.512 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.682 4.274 1.499 1.00 0.00 H new ATOM 0 HG SER A 9 -10.685 3.740 3.577 1.00 0.00 H new ATOM 136 N ASP A 10 -11.033 0.320 1.684 1.00 0.00 N ATOM 137 CA ASP A 10 -11.229 -0.994 2.263 1.00 0.00 C ATOM 138 C ASP A 10 -10.584 -2.049 1.375 1.00 0.00 C ATOM 139 O ASP A 10 -10.211 -3.119 1.851 1.00 0.00 O ATOM 140 CB ASP A 10 -12.723 -1.261 2.422 1.00 0.00 C ATOM 141 CG ASP A 10 -12.977 -2.316 3.490 1.00 0.00 C ATOM 142 OD1 ASP A 10 -11.982 -2.736 4.120 1.00 0.00 O ATOM 143 OD2 ASP A 10 -14.160 -2.682 3.656 1.00 0.00 O ATOM 0 H ASP A 10 -11.897 0.813 1.458 1.00 0.00 H new ATOM 0 HA ASP A 10 -10.759 -1.037 3.246 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.235 -0.337 2.690 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -13.140 -1.593 1.471 1.00 0.00 H new ATOM 148 N LEU A 11 -10.454 -1.746 0.081 1.00 0.00 N ATOM 149 CA LEU A 11 -9.857 -2.667 -0.864 1.00 0.00 C ATOM 150 C LEU A 11 -8.345 -2.489 -0.873 1.00 0.00 C ATOM 151 O LEU A 11 -7.657 -2.959 0.031 1.00 0.00 O ATOM 152 CB LEU A 11 -10.438 -2.418 -2.253 1.00 0.00 C ATOM 153 CG LEU A 11 -11.150 -1.069 -2.272 1.00 0.00 C ATOM 154 CD1 LEU A 11 -11.794 -0.814 -0.912 1.00 0.00 C ATOM 155 CD2 LEU A 11 -10.140 0.035 -2.572 1.00 0.00 C ATOM 0 H LEU A 11 -10.759 -0.863 -0.329 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.081 -3.692 -0.569 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.644 -2.432 -2.999 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -11.136 -3.213 -2.515 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.921 -1.076 -3.043 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.303 0.150 -0.925 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -12.516 -1.602 -0.698 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.024 -0.807 -0.140 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.648 0.999 -2.586 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.369 0.042 -1.801 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.680 -0.147 -3.543 1.00 0.00 H new ATOM 167 N TRP A 12 -7.827 -1.809 -1.899 1.00 0.00 N ATOM 168 CA TRP A 12 -6.402 -1.574 -2.014 1.00 0.00 C ATOM 169 C TRP A 12 -5.653 -2.421 -0.995 1.00 0.00 C ATOM 170 O TRP A 12 -4.573 -2.933 -1.283 1.00 0.00 O ATOM 171 CB TRP A 12 -6.113 -0.091 -1.802 1.00 0.00 C ATOM 172 CG TRP A 12 -7.185 0.834 -2.281 1.00 0.00 C ATOM 173 CD1 TRP A 12 -7.684 1.878 -1.584 1.00 0.00 C ATOM 174 CD2 TRP A 12 -7.906 0.822 -3.551 1.00 0.00 C ATOM 175 NE1 TRP A 12 -8.658 2.509 -2.330 1.00 0.00 N ATOM 176 CE2 TRP A 12 -8.836 1.897 -3.554 1.00 0.00 C ATOM 177 CE3 TRP A 12 -7.871 0.012 -4.700 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -9.682 2.155 -4.636 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -8.716 0.263 -5.791 1.00 0.00 C ATOM 180 CH2 TRP A 12 -9.621 1.331 -5.762 1.00 0.00 C ATOM 0 H TRP A 12 -8.382 -1.414 -2.659 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.063 -1.858 -3.010 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.951 0.084 -0.738 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -5.183 0.159 -2.312 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -7.369 2.174 -0.594 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.181 3.326 -2.016 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.181 -0.818 -4.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -10.375 2.982 -4.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.668 -0.374 -6.662 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -10.269 1.517 -6.606 1.00 0.00 H new ATOM 191 N LYS A 13 -6.229 -2.568 0.200 1.00 0.00 N ATOM 192 CA LYS A 13 -5.614 -3.350 1.253 1.00 0.00 C ATOM 193 C LYS A 13 -5.228 -4.723 0.720 1.00 0.00 C ATOM 194 O LYS A 13 -4.543 -5.485 1.399 1.00 0.00 O ATOM 195 CB LYS A 13 -6.585 -3.478 2.424 1.00 0.00 C ATOM 196 CG LYS A 13 -5.829 -3.955 3.661 1.00 0.00 C ATOM 197 CD LYS A 13 -6.658 -5.008 4.390 1.00 0.00 C ATOM 198 CE LYS A 13 -6.181 -5.120 5.835 1.00 0.00 C ATOM 199 NZ LYS A 13 -4.881 -5.803 5.911 1.00 0.00 N ATOM 0 HA LYS A 13 -4.710 -2.850 1.600 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.060 -2.518 2.623 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.380 -4.182 2.176 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.864 -4.372 3.372 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.627 -3.113 4.324 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.714 -4.737 4.364 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.564 -5.971 3.889 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.099 -4.125 6.272 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.918 -5.667 6.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.579 -5.866 6.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.968 -6.760 5.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.175 -5.266 5.368 1.00 0.00 H new ATOM 213 N LEU A 14 -5.670 -5.037 -0.500 1.00 0.00 N ATOM 214 CA LEU A 14 -5.369 -6.313 -1.117 1.00 0.00 C ATOM 215 C LEU A 14 -4.031 -6.236 -1.837 1.00 0.00 C ATOM 216 O LEU A 14 -3.236 -7.172 -1.777 1.00 0.00 O ATOM 217 CB LEU A 14 -6.486 -6.682 -2.090 1.00 0.00 C ATOM 218 CG LEU A 14 -6.873 -5.454 -2.909 1.00 0.00 C ATOM 219 CD1 LEU A 14 -7.522 -4.417 -1.996 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.625 -4.857 -3.552 1.00 0.00 C ATOM 0 H LEU A 14 -6.239 -4.416 -1.075 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.302 -7.085 -0.350 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.157 -7.484 -2.751 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.352 -7.055 -1.542 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.579 -5.744 -3.687 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.799 -3.540 -2.581 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.414 -4.843 -1.537 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.817 -4.126 -1.217 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.901 -3.980 -4.137 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.918 -4.567 -2.774 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.162 -5.597 -4.205 1.00 0.00 H new ATOM 232 N LEU A 15 -3.782 -5.116 -2.520 1.00 0.00 N ATOM 233 CA LEU A 15 -2.543 -4.923 -3.247 1.00 0.00 C ATOM 234 C LEU A 15 -1.358 -5.172 -2.324 1.00 0.00 C ATOM 235 O LEU A 15 -0.286 -5.563 -2.779 1.00 0.00 O ATOM 236 CB LEU A 15 -2.501 -3.505 -3.811 1.00 0.00 C ATOM 237 CG LEU A 15 -3.008 -3.515 -5.249 1.00 0.00 C ATOM 238 CD1 LEU A 15 -1.910 -4.033 -6.173 1.00 0.00 C ATOM 239 CD2 LEU A 15 -4.231 -4.423 -5.352 1.00 0.00 C ATOM 0 H LEU A 15 -4.430 -4.331 -2.580 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.488 -5.631 -4.074 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.115 -2.842 -3.202 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.483 -3.118 -3.776 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.282 -2.502 -5.544 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.273 -4.040 -7.201 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.037 -3.384 -6.101 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.634 -5.046 -5.879 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.593 -4.430 -6.380 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.958 -5.436 -5.057 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.016 -4.052 -4.693 1.00 0.00 H new ATOM 251 N LYS A 16 -1.555 -4.944 -1.024 1.00 0.00 N ATOM 252 CA LYS A 16 -0.503 -5.145 -0.047 1.00 0.00 C ATOM 253 C LYS A 16 0.114 -6.524 -0.226 1.00 0.00 C ATOM 254 O LYS A 16 1.322 -6.647 -0.417 1.00 0.00 O ATOM 255 CB LYS A 16 -1.079 -4.988 1.358 1.00 0.00 C ATOM 256 CG LYS A 16 -0.374 -5.955 2.306 1.00 0.00 C ATOM 257 CD LYS A 16 -1.038 -7.326 2.222 1.00 0.00 C ATOM 258 CE LYS A 16 -2.555 -7.158 2.214 1.00 0.00 C ATOM 259 NZ LYS A 16 -3.215 -8.290 2.882 1.00 0.00 N ATOM 0 H LYS A 16 -2.438 -4.619 -0.631 1.00 0.00 H new ATOM 0 HA LYS A 16 0.279 -4.399 -0.191 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.949 -3.963 1.704 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.151 -5.187 1.348 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.681 -6.034 2.044 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.421 -5.578 3.328 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.714 -7.844 1.319 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.734 -7.941 3.069 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.824 -6.228 2.715 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.910 -7.080 1.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.246 -8.151 2.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.975 -9.173 2.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.892 -8.347 3.869 1.00 0.00 H new ATOM 273 N LYS A 17 -0.720 -7.565 -0.164 1.00 0.00 N ATOM 274 CA LYS A 17 -0.252 -8.928 -0.319 1.00 0.00 C ATOM 275 C LYS A 17 0.746 -9.006 -1.466 1.00 0.00 C ATOM 276 O LYS A 17 1.585 -9.902 -1.502 1.00 0.00 O ATOM 277 CB LYS A 17 -1.443 -9.848 -0.576 1.00 0.00 C ATOM 278 CG LYS A 17 -0.963 -11.118 -1.271 1.00 0.00 C ATOM 279 CD LYS A 17 -0.951 -12.272 -0.273 1.00 0.00 C ATOM 280 CE LYS A 17 -1.633 -13.488 -0.892 1.00 0.00 C ATOM 281 NZ LYS A 17 -0.842 -14.708 -0.669 1.00 0.00 N ATOM 0 H LYS A 17 -1.724 -7.480 -0.007 1.00 0.00 H new ATOM 0 HA LYS A 17 0.249 -9.249 0.594 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.933 -10.098 0.365 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.182 -9.339 -1.195 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.617 -11.356 -2.110 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.036 -10.966 -1.679 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.075 -12.518 0.002 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.465 -11.980 0.643 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.626 -13.611 -0.461 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.768 -13.328 -1.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.328 -15.520 -1.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.097 -14.597 -1.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.735 -14.871 0.353 1.00 0.00 H new ATOM 295 N TRP A 18 0.653 -8.062 -2.406 1.00 0.00 N ATOM 296 CA TRP A 18 1.549 -8.031 -3.544 1.00 0.00 C ATOM 297 C TRP A 18 2.290 -6.703 -3.584 1.00 0.00 C ATOM 298 O TRP A 18 3.247 -6.545 -4.340 1.00 0.00 O ATOM 299 CB TRP A 18 0.748 -8.242 -4.826 1.00 0.00 C ATOM 300 CG TRP A 18 -0.654 -7.723 -4.785 1.00 0.00 C ATOM 301 CD1 TRP A 18 -1.099 -6.626 -5.436 1.00 0.00 C ATOM 302 CD2 TRP A 18 -1.808 -8.257 -4.068 1.00 0.00 C ATOM 303 NE1 TRP A 18 -2.440 -6.445 -5.171 1.00 0.00 N ATOM 304 CE2 TRP A 18 -2.929 -7.424 -4.331 1.00 0.00 C ATOM 305 CE3 TRP A 18 -2.022 -9.359 -3.221 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -4.192 -7.670 -3.786 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -3.286 -9.614 -2.668 1.00 0.00 C ATOM 308 CH2 TRP A 18 -4.370 -8.774 -2.948 1.00 0.00 C ATOM 0 H TRP A 18 -0.038 -7.312 -2.393 1.00 0.00 H new ATOM 0 HA TRP A 18 2.284 -8.830 -3.454 1.00 0.00 H new ATOM 0 HB2 TRP A 18 1.275 -7.760 -5.650 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.719 -9.309 -5.047 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.497 -5.989 -6.067 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.001 -5.682 -5.549 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -1.199 -10.020 -2.992 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.021 -7.015 -4.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -3.424 -10.467 -2.020 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -5.340 -8.978 -2.518 1.00 0.00 H new ATOM 319 N LYS A 19 1.846 -5.745 -2.767 1.00 0.00 N ATOM 320 CA LYS A 19 2.469 -4.437 -2.714 1.00 0.00 C ATOM 321 C LYS A 19 3.335 -4.326 -1.468 1.00 0.00 C ATOM 322 O LYS A 19 3.960 -3.294 -1.233 1.00 0.00 O ATOM 323 CB LYS A 19 1.388 -3.360 -2.719 1.00 0.00 C ATOM 324 CG LYS A 19 1.013 -3.023 -4.159 1.00 0.00 C ATOM 325 CD LYS A 19 0.333 -1.657 -4.202 1.00 0.00 C ATOM 326 CE LYS A 19 -0.398 -1.494 -5.532 1.00 0.00 C ATOM 327 NZ LYS A 19 0.050 -0.282 -6.235 1.00 0.00 N ATOM 0 H LYS A 19 1.054 -5.859 -2.134 1.00 0.00 H new ATOM 0 HA LYS A 19 3.107 -4.299 -3.587 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.510 -3.708 -2.175 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.747 -2.467 -2.207 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.904 -3.017 -4.786 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.346 -3.786 -4.560 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.370 -1.563 -3.374 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.074 -0.866 -4.083 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.220 -2.368 -6.158 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.472 -1.441 -5.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.462 -0.194 -7.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.142 0.553 -5.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.071 -0.346 -6.422 1.00 0.00 H new ATOM 341 N MET A 20 3.372 -5.394 -0.667 1.00 0.00 N ATOM 342 CA MET A 20 4.160 -5.409 0.549 1.00 0.00 C ATOM 343 C MET A 20 5.341 -4.459 0.412 1.00 0.00 C ATOM 344 O MET A 20 5.940 -4.359 -0.656 1.00 0.00 O ATOM 345 CB MET A 20 4.639 -6.830 0.827 1.00 0.00 C ATOM 346 CG MET A 20 3.532 -7.613 1.528 1.00 0.00 C ATOM 347 SD MET A 20 3.702 -7.672 3.329 1.00 0.00 S ATOM 348 CE MET A 20 3.328 -5.943 3.712 1.00 0.00 C ATOM 0 H MET A 20 2.861 -6.258 -0.847 1.00 0.00 H new ATOM 0 HA MET A 20 3.547 -5.076 1.387 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.912 -7.322 -0.106 1.00 0.00 H new ATOM 0 HB3 MET A 20 5.534 -6.808 1.449 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.570 -7.165 1.278 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.520 -8.632 1.141 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.140 -5.840 4.781 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.174 -5.317 3.430 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.444 -5.630 3.156 1.00 0.00 H new