USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 243 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 Single : A 7 THR OG1 : rot 180:sc= 0.0333 USER MOD Single : A 9 SER OG : rot 180:sc= 0 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+ -115:sc= -3.19! (180deg=-5.3!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -158:sc= -19.1! (180deg=-20.2!) USER MOD Single : A 23 ASN : amide:sc= 0.143 X(o=0.14,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.124 K(o=-0.12,f=-0.9) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD ----------------------------------------------------------------- ATOM 76 N GLU A 6 -15.073 4.499 -4.017 1.00 0.00 N ATOM 77 CA GLU A 6 -14.065 5.282 -4.703 1.00 0.00 C ATOM 78 C GLU A 6 -12.708 4.604 -4.580 1.00 0.00 C ATOM 79 O GLU A 6 -12.118 4.205 -5.582 1.00 0.00 O ATOM 80 CB GLU A 6 -14.024 6.687 -4.109 1.00 0.00 C ATOM 81 CG GLU A 6 -14.985 7.592 -4.874 1.00 0.00 C ATOM 82 CD GLU A 6 -14.376 8.036 -6.197 1.00 0.00 C ATOM 83 OE1 GLU A 6 -13.814 7.158 -6.886 1.00 0.00 O ATOM 84 OE2 GLU A 6 -14.485 9.246 -6.494 1.00 0.00 O ATOM 0 HA GLU A 6 -14.315 5.355 -5.761 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -14.299 6.656 -3.055 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.011 7.086 -4.163 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.920 7.063 -5.059 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -15.227 8.466 -4.269 1.00 0.00 H new ATOM 91 N THR A 7 -12.213 4.474 -3.347 1.00 0.00 N ATOM 92 CA THR A 7 -10.931 3.844 -3.104 1.00 0.00 C ATOM 93 C THR A 7 -11.119 2.348 -2.898 1.00 0.00 C ATOM 94 O THR A 7 -11.207 1.592 -3.863 1.00 0.00 O ATOM 95 CB THR A 7 -10.277 4.481 -1.881 1.00 0.00 C ATOM 96 OG1 THR A 7 -11.028 5.604 -1.478 1.00 0.00 O ATOM 97 CG2 THR A 7 -8.858 4.918 -2.233 1.00 0.00 C ATOM 0 H THR A 7 -12.688 4.800 -2.505 1.00 0.00 H new ATOM 0 HA THR A 7 -10.281 3.991 -3.966 1.00 0.00 H new ATOM 0 HB THR A 7 -10.243 3.756 -1.068 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.609 6.012 -0.692 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.390 5.373 -1.360 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.277 4.050 -2.545 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.892 5.643 -3.046 1.00 0.00 H new ATOM 105 N PHE A 8 -11.180 1.922 -1.634 1.00 0.00 N ATOM 106 CA PHE A 8 -11.357 0.521 -1.310 1.00 0.00 C ATOM 107 C PHE A 8 -11.159 -0.328 -2.558 1.00 0.00 C ATOM 108 O PHE A 8 -10.238 -1.139 -2.620 1.00 0.00 O ATOM 109 CB PHE A 8 -12.750 0.307 -0.726 1.00 0.00 C ATOM 110 CG PHE A 8 -13.188 1.411 0.207 1.00 0.00 C ATOM 111 CD1 PHE A 8 -13.155 2.744 -0.221 1.00 0.00 C ATOM 112 CD2 PHE A 8 -13.625 1.102 1.501 1.00 0.00 C ATOM 113 CE1 PHE A 8 -13.558 3.767 0.645 1.00 0.00 C ATOM 114 CE2 PHE A 8 -14.029 2.126 2.367 1.00 0.00 C ATOM 115 CZ PHE A 8 -13.996 3.458 1.938 1.00 0.00 C ATOM 0 H PHE A 8 -11.108 2.536 -0.823 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.616 0.219 -0.569 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.469 0.225 -1.541 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -12.768 -0.641 -0.188 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -12.819 2.983 -1.219 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -13.651 0.074 1.831 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -13.531 4.795 0.315 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -14.366 1.888 3.365 1.00 0.00 H new ATOM 0 HZ PHE A 8 -14.309 4.248 2.605 1.00 0.00 H new ATOM 125 N SER A 9 -12.027 -0.138 -3.554 1.00 0.00 N ATOM 126 CA SER A 9 -11.941 -0.885 -4.793 1.00 0.00 C ATOM 127 C SER A 9 -10.484 -1.178 -5.120 1.00 0.00 C ATOM 128 O SER A 9 -10.089 -2.338 -5.219 1.00 0.00 O ATOM 129 CB SER A 9 -12.596 -0.084 -5.915 1.00 0.00 C ATOM 130 OG SER A 9 -12.733 -0.900 -7.057 1.00 0.00 O ATOM 0 H SER A 9 -12.797 0.531 -3.518 1.00 0.00 H new ATOM 0 HA SER A 9 -12.466 -1.834 -4.686 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.573 0.279 -5.595 1.00 0.00 H new ATOM 0 HB3 SER A 9 -11.992 0.792 -6.151 1.00 0.00 H new ATOM 0 HG SER A 9 -13.155 -0.387 -7.777 1.00 0.00 H new ATOM 136 N ASP A 10 -9.684 -0.123 -5.288 1.00 0.00 N ATOM 137 CA ASP A 10 -8.277 -0.273 -5.602 1.00 0.00 C ATOM 138 C ASP A 10 -7.440 0.017 -4.365 1.00 0.00 C ATOM 139 O ASP A 10 -6.276 -0.371 -4.297 1.00 0.00 O ATOM 140 CB ASP A 10 -7.908 0.675 -6.740 1.00 0.00 C ATOM 141 CG ASP A 10 -7.607 -0.099 -8.016 1.00 0.00 C ATOM 142 OD1 ASP A 10 -8.412 -1.000 -8.336 1.00 0.00 O ATOM 143 OD2 ASP A 10 -6.577 0.225 -8.646 1.00 0.00 O ATOM 0 H ASP A 10 -9.996 0.845 -5.210 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.077 -1.296 -5.920 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.727 1.372 -6.918 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.039 1.269 -6.457 1.00 0.00 H new ATOM 148 N LEU A 11 -8.035 0.701 -3.385 1.00 0.00 N ATOM 149 CA LEU A 11 -7.342 1.039 -2.158 1.00 0.00 C ATOM 150 C LEU A 11 -7.032 -0.229 -1.374 1.00 0.00 C ATOM 151 O LEU A 11 -5.877 -0.639 -1.285 1.00 0.00 O ATOM 152 CB LEU A 11 -8.206 1.987 -1.331 1.00 0.00 C ATOM 153 CG LEU A 11 -7.308 2.920 -0.523 1.00 0.00 C ATOM 154 CD1 LEU A 11 -8.060 3.407 0.712 1.00 0.00 C ATOM 155 CD2 LEU A 11 -6.053 2.168 -0.091 1.00 0.00 C ATOM 0 H LEU A 11 -9.000 1.029 -3.426 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.401 1.537 -2.393 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.856 2.567 -1.985 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.852 1.418 -0.663 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.026 3.776 -1.137 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.419 4.073 1.289 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.957 3.944 0.404 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.342 2.552 1.327 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.411 2.833 0.486 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.335 1.313 0.523 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.516 1.820 -0.973 1.00 0.00 H new ATOM 167 N TRP A 12 -8.068 -0.850 -0.806 1.00 0.00 N ATOM 168 CA TRP A 12 -7.897 -2.067 -0.037 1.00 0.00 C ATOM 169 C TRP A 12 -7.085 -3.076 -0.837 1.00 0.00 C ATOM 170 O TRP A 12 -6.255 -3.790 -0.280 1.00 0.00 O ATOM 171 CB TRP A 12 -9.266 -2.637 0.323 1.00 0.00 C ATOM 172 CG TRP A 12 -9.579 -3.961 -0.296 1.00 0.00 C ATOM 173 CD1 TRP A 12 -10.585 -4.197 -1.167 1.00 0.00 C ATOM 174 CD2 TRP A 12 -8.903 -5.242 -0.111 1.00 0.00 C ATOM 175 NE1 TRP A 12 -10.578 -5.527 -1.530 1.00 0.00 N ATOM 176 CE2 TRP A 12 -9.559 -6.219 -0.907 1.00 0.00 C ATOM 177 CE3 TRP A 12 -7.803 -5.678 0.648 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -9.148 -7.554 -0.949 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -7.382 -7.016 0.614 1.00 0.00 C ATOM 180 CH2 TRP A 12 -8.051 -7.954 -0.181 1.00 0.00 C ATOM 0 H TRP A 12 -9.032 -0.523 -0.869 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.356 -1.846 0.883 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.329 -2.735 1.407 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -10.032 -1.922 0.023 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.287 -3.457 -1.524 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -11.243 -5.948 -2.179 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.273 -4.971 1.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -9.672 -8.268 -1.567 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -6.534 -7.325 1.207 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -7.721 -8.982 -0.201 1.00 0.00 H new ATOM 191 N LYS A 13 -7.328 -3.133 -2.148 1.00 0.00 N ATOM 192 CA LYS A 13 -6.620 -4.053 -3.016 1.00 0.00 C ATOM 193 C LYS A 13 -5.165 -3.627 -3.145 1.00 0.00 C ATOM 194 O LYS A 13 -4.282 -4.466 -3.313 1.00 0.00 O ATOM 195 CB LYS A 13 -7.297 -4.085 -4.383 1.00 0.00 C ATOM 196 CG LYS A 13 -7.614 -5.529 -4.760 1.00 0.00 C ATOM 197 CD LYS A 13 -7.564 -5.682 -6.277 1.00 0.00 C ATOM 198 CE LYS A 13 -6.658 -6.855 -6.641 1.00 0.00 C ATOM 199 NZ LYS A 13 -5.883 -6.566 -7.858 1.00 0.00 N ATOM 0 H LYS A 13 -8.013 -2.548 -2.625 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.647 -5.055 -2.588 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.213 -3.494 -4.361 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.646 -3.636 -5.134 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.897 -6.204 -4.292 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.601 -5.805 -4.388 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.567 -5.848 -6.670 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.191 -4.765 -6.733 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.979 -7.065 -5.815 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.260 -7.751 -6.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.275 -7.379 -8.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.533 -6.389 -8.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.292 -5.725 -7.701 1.00 0.00 H new ATOM 213 N LEU A 14 -4.915 -2.318 -3.066 1.00 0.00 N ATOM 214 CA LEU A 14 -3.571 -1.787 -3.174 1.00 0.00 C ATOM 215 C LEU A 14 -2.783 -2.116 -1.914 1.00 0.00 C ATOM 216 O LEU A 14 -1.609 -2.472 -1.989 1.00 0.00 O ATOM 217 CB LEU A 14 -3.637 -0.278 -3.392 1.00 0.00 C ATOM 218 CG LEU A 14 -3.636 0.020 -4.889 1.00 0.00 C ATOM 219 CD1 LEU A 14 -2.285 0.603 -5.291 1.00 0.00 C ATOM 220 CD2 LEU A 14 -3.886 -1.270 -5.664 1.00 0.00 C ATOM 0 H LEU A 14 -5.636 -1.610 -2.927 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.064 -2.242 -4.025 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.537 0.128 -2.930 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.786 0.207 -2.913 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.423 0.739 -5.117 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.284 0.816 -6.360 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.107 1.525 -4.737 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.497 -0.115 -5.063 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.885 -1.058 -6.733 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.099 -1.989 -5.436 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.852 -1.685 -5.377 1.00 0.00 H new ATOM 232 N LEU A 15 -3.432 -1.996 -0.754 1.00 0.00 N ATOM 233 CA LEU A 15 -2.791 -2.280 0.514 1.00 0.00 C ATOM 234 C LEU A 15 -2.522 -3.774 0.633 1.00 0.00 C ATOM 235 O LEU A 15 -1.839 -4.212 1.556 1.00 0.00 O ATOM 236 CB LEU A 15 -3.685 -1.800 1.654 1.00 0.00 C ATOM 237 CG LEU A 15 -3.039 -0.596 2.334 1.00 0.00 C ATOM 238 CD1 LEU A 15 -3.161 0.626 1.428 1.00 0.00 C ATOM 239 CD2 LEU A 15 -3.745 -0.321 3.658 1.00 0.00 C ATOM 0 H LEU A 15 -4.406 -1.702 -0.676 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.838 -1.753 0.570 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.669 -1.530 1.270 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.834 -2.603 2.376 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.986 -0.805 2.521 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.700 1.486 1.913 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.657 0.429 0.482 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.214 0.836 1.241 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.284 0.539 4.144 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.798 -0.111 3.472 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.658 -1.194 4.305 1.00 0.00 H new ATOM 251 N LYS A 16 -3.060 -4.556 -0.305 1.00 0.00 N ATOM 252 CA LYS A 16 -2.874 -5.993 -0.300 1.00 0.00 C ATOM 253 C LYS A 16 -1.444 -6.332 -0.695 1.00 0.00 C ATOM 254 O LYS A 16 -1.140 -7.481 -1.009 1.00 0.00 O ATOM 255 CB LYS A 16 -3.868 -6.637 -1.262 1.00 0.00 C ATOM 256 CG LYS A 16 -4.492 -7.863 -0.602 1.00 0.00 C ATOM 257 CD LYS A 16 -3.731 -9.115 -1.030 1.00 0.00 C ATOM 258 CE LYS A 16 -4.662 -10.034 -1.815 1.00 0.00 C ATOM 259 NZ LYS A 16 -4.089 -11.382 -1.943 1.00 0.00 N ATOM 0 H LYS A 16 -3.629 -4.209 -1.077 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.053 -6.382 0.702 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.644 -5.921 -1.533 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.364 -6.924 -2.185 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.462 -7.760 0.483 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.541 -7.947 -0.886 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.873 -8.840 -1.643 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.343 -9.635 -0.154 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.628 -10.092 -1.314 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.841 -9.616 -2.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.742 -11.987 -2.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.178 -11.326 -2.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.941 -11.788 -0.997 1.00 0.00 H new ATOM 273 N LYS A 17 -0.565 -5.327 -0.681 1.00 0.00 N ATOM 274 CA LYS A 17 0.825 -5.524 -1.037 1.00 0.00 C ATOM 275 C LYS A 17 1.648 -4.320 -0.601 1.00 0.00 C ATOM 276 O LYS A 17 2.835 -4.449 -0.310 1.00 0.00 O ATOM 277 CB LYS A 17 0.938 -5.738 -2.544 1.00 0.00 C ATOM 278 CG LYS A 17 2.026 -4.828 -3.107 1.00 0.00 C ATOM 279 CD LYS A 17 1.620 -3.370 -2.913 1.00 0.00 C ATOM 280 CE LYS A 17 1.715 -2.634 -4.247 1.00 0.00 C ATOM 281 NZ LYS A 17 2.886 -1.745 -4.278 1.00 0.00 N ATOM 0 H LYS A 17 -0.801 -4.368 -0.425 1.00 0.00 H new ATOM 0 HA LYS A 17 1.212 -6.406 -0.527 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.175 -6.780 -2.757 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.016 -5.523 -3.025 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.974 -5.023 -2.605 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.178 -5.037 -4.166 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.603 -3.313 -2.526 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.269 -2.896 -2.177 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.781 -3.356 -5.061 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.808 -2.052 -4.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.570 -0.756 -4.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.444 -1.876 -3.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.473 -1.973 -5.105 1.00 0.00 H new ATOM 295 N TRP A 18 1.014 -3.146 -0.555 1.00 0.00 N ATOM 296 CA TRP A 18 1.692 -1.930 -0.153 1.00 0.00 C ATOM 297 C TRP A 18 1.702 -1.820 1.365 1.00 0.00 C ATOM 298 O TRP A 18 2.728 -1.498 1.960 1.00 0.00 O ATOM 299 CB TRP A 18 0.990 -0.728 -0.778 1.00 0.00 C ATOM 300 CG TRP A 18 1.903 0.362 -1.242 1.00 0.00 C ATOM 301 CD1 TRP A 18 2.064 0.750 -2.526 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.787 1.215 -0.453 1.00 0.00 C ATOM 303 NE1 TRP A 18 2.981 1.778 -2.585 1.00 0.00 N ATOM 304 CE2 TRP A 18 3.460 2.105 -1.333 1.00 0.00 C ATOM 305 CE3 TRP A 18 3.089 1.328 0.915 1.00 0.00 C ATOM 306 CZ2 TRP A 18 4.381 3.054 -0.882 1.00 0.00 C ATOM 307 CZ3 TRP A 18 4.012 2.277 1.379 1.00 0.00 C ATOM 308 CH2 TRP A 18 4.659 3.139 0.486 1.00 0.00 C ATOM 0 H TRP A 18 0.030 -3.021 -0.793 1.00 0.00 H new ATOM 0 HA TRP A 18 2.725 -1.953 -0.501 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.398 -1.072 -1.626 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.293 -0.313 -0.050 1.00 0.00 H new ATOM 0 HD1 TRP A 18 1.553 0.321 -3.375 1.00 0.00 H new ATOM 0 HE1 TRP A 18 3.270 2.240 -3.448 1.00 0.00 H new ATOM 0 HE3 TRP A 18 2.602 0.672 1.622 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.872 3.714 -1.581 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 4.225 2.343 2.436 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.369 3.866 0.851 1.00 0.00 H new ATOM 319 N LYS A 19 0.554 -2.089 1.992 1.00 0.00 N ATOM 320 CA LYS A 19 0.438 -2.018 3.434 1.00 0.00 C ATOM 321 C LYS A 19 1.666 -2.639 4.084 1.00 0.00 C ATOM 322 O LYS A 19 2.303 -2.019 4.932 1.00 0.00 O ATOM 323 CB LYS A 19 -0.831 -2.741 3.877 1.00 0.00 C ATOM 324 CG LYS A 19 -1.241 -2.246 5.262 1.00 0.00 C ATOM 325 CD LYS A 19 -2.707 -2.589 5.512 1.00 0.00 C ATOM 326 CE LYS A 19 -2.802 -3.654 6.600 1.00 0.00 C ATOM 327 NZ LYS A 19 -2.747 -5.006 6.022 1.00 0.00 N ATOM 0 H LYS A 19 -0.306 -2.358 1.514 1.00 0.00 H new ATOM 0 HA LYS A 19 0.376 -0.975 3.746 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.634 -2.560 3.162 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.660 -3.817 3.899 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.614 -2.707 6.025 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.091 -1.169 5.334 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.254 -1.696 5.814 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.169 -2.950 4.593 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.986 -3.526 7.312 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.732 -3.530 7.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.814 -5.712 6.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.540 -5.134 5.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.849 -5.130 5.513 1.00 0.00 H new ATOM 341 N MET A 20 1.999 -3.868 3.683 1.00 0.00 N ATOM 342 CA MET A 20 3.147 -4.564 4.230 1.00 0.00 C ATOM 343 C MET A 20 4.416 -3.775 3.942 1.00 0.00 C ATOM 344 O MET A 20 5.218 -3.535 4.842 1.00 0.00 O ATOM 345 CB MET A 20 3.230 -5.961 3.622 1.00 0.00 C ATOM 346 CG MET A 20 3.160 -5.859 2.101 1.00 0.00 C ATOM 347 SD MET A 20 4.602 -6.547 1.250 1.00 0.00 S ATOM 348 CE MET A 20 5.910 -5.662 2.136 1.00 0.00 C ATOM 0 H MET A 20 1.483 -4.396 2.979 1.00 0.00 H new ATOM 0 HA MET A 20 3.039 -4.657 5.311 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.159 -6.445 3.922 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.413 -6.580 3.994 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.265 -6.375 1.753 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.052 -4.811 1.822 1.00 0.00 H new ATOM 0 HE1 MET A 20 6.813 -5.642 1.526 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.586 -4.641 2.338 1.00 0.00 H new ATOM 0 HE3 MET A 20 6.119 -6.170 3.078 1.00 0.00 H new ATOM 358 N ARG A 21 4.596 -3.371 2.682 1.00 0.00 N ATOM 359 CA ARG A 21 5.764 -2.613 2.282 1.00 0.00 C ATOM 360 C ARG A 21 5.858 -1.337 3.105 1.00 0.00 C ATOM 361 O ARG A 21 6.954 -0.863 3.396 1.00 0.00 O ATOM 362 CB ARG A 21 5.674 -2.291 0.793 1.00 0.00 C ATOM 363 CG ARG A 21 5.622 -3.590 -0.006 1.00 0.00 C ATOM 364 CD ARG A 21 5.109 -3.300 -1.415 1.00 0.00 C ATOM 365 NE ARG A 21 5.609 -2.015 -1.901 1.00 0.00 N ATOM 366 CZ ARG A 21 5.748 -1.736 -3.205 1.00 0.00 C ATOM 367 NH1 ARG A 21 5.421 -2.654 -4.125 1.00 0.00 N ATOM 368 NH2 ARG A 21 6.213 -0.540 -3.589 1.00 0.00 N ATOM 0 H ARG A 21 3.940 -3.562 1.925 1.00 0.00 H new ATOM 0 HA ARG A 21 6.663 -3.202 2.460 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.785 -1.692 0.593 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.535 -1.697 0.486 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.614 -4.040 -0.054 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.969 -4.309 0.490 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.423 -4.095 -2.091 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.019 -3.293 -1.415 1.00 0.00 H new ATOM 0 HE ARG A 21 5.863 -1.300 -1.219 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.066 -3.565 -3.833 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.527 -2.442 -5.117 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.462 0.159 -2.889 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.319 -0.328 -4.581 1.00 0.00 H new ATOM 382 N ARG A 22 4.704 -0.780 3.480 1.00 0.00 N ATOM 383 CA ARG A 22 4.661 0.436 4.266 1.00 0.00 C ATOM 384 C ARG A 22 5.259 0.183 5.642 1.00 0.00 C ATOM 385 O ARG A 22 5.082 0.987 6.555 1.00 0.00 O ATOM 386 CB ARG A 22 3.216 0.914 4.383 1.00 0.00 C ATOM 387 CG ARG A 22 3.176 2.223 5.167 1.00 0.00 C ATOM 388 CD ARG A 22 3.303 3.398 4.201 1.00 0.00 C ATOM 389 NE ARG A 22 4.706 3.663 3.879 1.00 0.00 N ATOM 390 CZ ARG A 22 5.113 4.792 3.284 1.00 0.00 C ATOM 391 NH1 ARG A 22 4.220 5.738 2.959 1.00 0.00 N ATOM 392 NH2 ARG A 22 6.412 4.977 3.013 1.00 0.00 N ATOM 0 H ARG A 22 3.787 -1.161 3.246 1.00 0.00 H new ATOM 0 HA ARG A 22 5.248 1.212 3.775 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.788 1.058 3.391 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.611 0.159 4.884 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.243 2.297 5.725 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.986 2.248 5.896 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.751 3.183 3.286 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.853 4.287 4.643 1.00 0.00 H new ATOM 0 HE ARG A 22 5.403 2.958 4.118 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.231 5.598 3.165 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.530 6.598 2.506 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.092 4.258 3.260 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.721 5.837 2.560 1.00 0.00 H new ATOM 406 N ASN A 23 5.968 -0.939 5.790 1.00 0.00 N ATOM 407 CA ASN A 23 6.587 -1.289 7.052 1.00 0.00 C ATOM 408 C ASN A 23 7.865 -2.077 6.803 1.00 0.00 C ATOM 409 O ASN A 23 8.389 -2.719 7.710 1.00 0.00 O ATOM 410 CB ASN A 23 5.605 -2.103 7.890 1.00 0.00 C ATOM 411 CG ASN A 23 5.605 -1.634 9.337 1.00 0.00 C ATOM 412 OD1 ASN A 23 4.667 -0.974 9.778 1.00 0.00 O ATOM 413 ND2 ASN A 23 6.661 -1.978 10.078 1.00 0.00 N ATOM 0 H ASN A 23 6.123 -1.617 5.043 1.00 0.00 H new ATOM 0 HA ASN A 23 6.846 -0.381 7.597 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.602 -2.010 7.474 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.872 -3.159 7.846 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.713 -1.692 11.056 1.00 0.00 H new ATOM 0 HD22 ASN A 23 7.416 -2.527 9.667 1.00 0.00 H new ATOM 420 N GLN A 24 8.367 -2.026 5.567 1.00 0.00 N ATOM 421 CA GLN A 24 9.579 -2.733 5.205 1.00 0.00 C ATOM 422 C GLN A 24 10.109 -2.205 3.879 1.00 0.00 C ATOM 423 O GLN A 24 10.776 -1.174 3.842 1.00 0.00 O ATOM 424 CB GLN A 24 9.284 -4.228 5.112 1.00 0.00 C ATOM 425 CG GLN A 24 9.125 -4.804 6.517 1.00 0.00 C ATOM 426 CD GLN A 24 9.498 -6.279 6.544 1.00 0.00 C ATOM 427 OE1 GLN A 24 10.478 -6.685 5.923 1.00 0.00 O ATOM 428 NE2 GLN A 24 8.712 -7.081 7.266 1.00 0.00 N ATOM 0 H GLN A 24 7.945 -1.498 4.803 1.00 0.00 H new ATOM 0 HA GLN A 24 10.341 -2.571 5.968 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.375 -4.395 4.534 1.00 0.00 H new ATOM 0 HB3 GLN A 24 10.093 -4.737 4.588 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.756 -4.252 7.214 1.00 0.00 H new ATOM 0 HG3 GLN A 24 8.095 -4.679 6.851 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.910 -6.695 7.764 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.914 -8.079 7.320 1.00 0.00 H new ATOM 437 N PHE A 25 9.811 -2.916 2.789 1.00 0.00 N ATOM 438 CA PHE A 25 10.258 -2.514 1.471 1.00 0.00 C ATOM 439 C PHE A 25 10.188 -0.999 1.341 1.00 0.00 C ATOM 440 O PHE A 25 11.061 -0.385 0.730 1.00 0.00 O ATOM 441 CB PHE A 25 9.389 -3.188 0.413 1.00 0.00 C ATOM 442 CG PHE A 25 9.476 -2.533 -0.945 1.00 0.00 C ATOM 443 CD1 PHE A 25 9.069 -1.204 -1.109 1.00 0.00 C ATOM 444 CD2 PHE A 25 9.961 -3.256 -2.042 1.00 0.00 C ATOM 445 CE1 PHE A 25 9.147 -0.597 -2.368 1.00 0.00 C ATOM 446 CE2 PHE A 25 10.039 -2.649 -3.301 1.00 0.00 C ATOM 447 CZ PHE A 25 9.632 -1.320 -3.464 1.00 0.00 C ATOM 0 H PHE A 25 9.260 -3.774 2.803 1.00 0.00 H new ATOM 0 HA PHE A 25 11.293 -2.823 1.324 1.00 0.00 H new ATOM 0 HB2 PHE A 25 9.685 -4.233 0.323 1.00 0.00 H new ATOM 0 HB3 PHE A 25 8.351 -3.178 0.746 1.00 0.00 H new ATOM 0 HD1 PHE A 25 8.694 -0.646 -0.263 1.00 0.00 H new ATOM 0 HD2 PHE A 25 10.275 -4.282 -1.917 1.00 0.00 H new ATOM 0 HE1 PHE A 25 8.833 0.429 -2.494 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.413 -3.207 -4.147 1.00 0.00 H new ATOM 0 HZ PHE A 25 9.692 -0.852 -4.436 1.00 0.00 H new ATOM 457 N TRP A 26 9.147 -0.395 1.918 1.00 0.00 N ATOM 458 CA TRP A 26 8.975 1.043 1.864 1.00 0.00 C ATOM 459 C TRP A 26 10.270 1.736 2.262 1.00 0.00 C ATOM 460 O TRP A 26 10.672 2.715 1.636 1.00 0.00 O ATOM 461 CB TRP A 26 7.835 1.454 2.791 1.00 0.00 C ATOM 462 CG TRP A 26 8.219 1.615 4.227 1.00 0.00 C ATOM 463 CD1 TRP A 26 7.973 0.717 5.206 1.00 0.00 C ATOM 464 CD2 TRP A 26 8.913 2.726 4.871 1.00 0.00 C ATOM 465 NE1 TRP A 26 8.464 1.193 6.403 1.00 0.00 N ATOM 466 CE2 TRP A 26 9.055 2.431 6.254 1.00 0.00 C ATOM 467 CE3 TRP A 26 9.438 3.954 4.428 1.00 0.00 C ATOM 468 CZ2 TRP A 26 9.682 3.304 7.148 1.00 0.00 C ATOM 469 CZ3 TRP A 26 10.068 4.837 5.317 1.00 0.00 C ATOM 470 CH2 TRP A 26 10.191 4.516 6.674 1.00 0.00 C ATOM 0 H TRP A 26 8.413 -0.888 2.427 1.00 0.00 H new ATOM 0 HA TRP A 26 8.725 1.343 0.846 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.417 2.395 2.434 1.00 0.00 H new ATOM 0 HB3 TRP A 26 7.044 0.708 2.723 1.00 0.00 H new ATOM 0 HD1 TRP A 26 7.469 -0.229 5.071 1.00 0.00 H new ATOM 0 HE1 TRP A 26 8.399 0.692 7.289 1.00 0.00 H new ATOM 0 HE3 TRP A 26 9.354 4.221 3.385 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 9.772 3.045 8.193 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 10.462 5.774 4.951 1.00 0.00 H new ATOM 0 HH2 TRP A 26 10.677 5.202 7.352 1.00 0.00 H new ATOM 481 N VAL A 27 10.925 1.224 3.307 1.00 0.00 N ATOM 482 CA VAL A 27 12.169 1.794 3.784 1.00 0.00 C ATOM 483 C VAL A 27 13.047 2.175 2.601 1.00 0.00 C ATOM 484 O VAL A 27 13.633 3.255 2.583 1.00 0.00 O ATOM 485 CB VAL A 27 12.879 0.784 4.681 1.00 0.00 C ATOM 486 CG1 VAL A 27 11.901 0.256 5.726 1.00 0.00 C ATOM 487 CG2 VAL A 27 13.392 -0.377 3.833 1.00 0.00 C ATOM 0 H VAL A 27 10.606 0.412 3.835 1.00 0.00 H new ATOM 0 HA VAL A 27 11.964 2.694 4.364 1.00 0.00 H new ATOM 0 HB VAL A 27 13.718 1.269 5.180 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.408 -0.465 6.367 1.00 0.00 H new ATOM 0 HG12 VAL A 27 11.534 1.084 6.332 1.00 0.00 H new ATOM 0 HG13 VAL A 27 11.062 -0.229 5.227 1.00 0.00 H new ATOM 0 HG21 VAL A 27 13.899 -1.099 4.473 1.00 0.00 H new ATOM 0 HG22 VAL A 27 12.553 -0.862 3.334 1.00 0.00 H new ATOM 0 HG23 VAL A 27 14.091 -0.001 3.086 1.00 0.00 H new ATOM 497 N LYS A 28 13.136 1.285 1.609 1.00 0.00 N ATOM 498 CA LYS A 28 13.941 1.535 0.430 1.00 0.00 C ATOM 499 C LYS A 28 13.376 2.719 -0.341 1.00 0.00 C ATOM 500 O LYS A 28 14.128 3.518 -0.894 1.00 0.00 O ATOM 501 CB LYS A 28 13.965 0.283 -0.443 1.00 0.00 C ATOM 502 CG LYS A 28 14.947 -0.726 0.144 1.00 0.00 C ATOM 503 CD LYS A 28 14.177 -1.911 0.720 1.00 0.00 C ATOM 504 CE LYS A 28 14.953 -2.500 1.895 1.00 0.00 C ATOM 505 NZ LYS A 28 16.036 -3.378 1.425 1.00 0.00 N ATOM 0 H LYS A 28 12.656 0.385 1.607 1.00 0.00 H new ATOM 0 HA LYS A 28 14.962 1.775 0.727 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.968 -0.154 -0.499 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.257 0.542 -1.461 1.00 0.00 H new ATOM 0 HG2 LYS A 28 15.638 -1.068 -0.627 1.00 0.00 H new ATOM 0 HG3 LYS A 28 15.546 -0.255 0.923 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.188 -1.591 1.048 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.028 -2.670 -0.048 1.00 0.00 H new ATOM 0 HE2 LYS A 28 15.370 -1.695 2.500 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.276 -3.064 2.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 16.548 -3.766 2.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 15.633 -4.158 0.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.693 -2.832 0.832 1.00 0.00 H new ATOM 519 N VAL A 29 12.046 2.830 -0.377 1.00 0.00 N ATOM 520 CA VAL A 29 11.387 3.913 -1.079 1.00 0.00 C ATOM 521 C VAL A 29 12.054 5.235 -0.727 1.00 0.00 C ATOM 522 O VAL A 29 11.863 6.232 -1.419 1.00 0.00 O ATOM 523 CB VAL A 29 9.908 3.936 -0.703 1.00 0.00 C ATOM 524 CG1 VAL A 29 9.235 5.138 -1.359 1.00 0.00 C ATOM 525 CG2 VAL A 29 9.241 2.652 -1.188 1.00 0.00 C ATOM 0 H VAL A 29 11.409 2.175 0.077 1.00 0.00 H new ATOM 0 HA VAL A 29 11.472 3.761 -2.155 1.00 0.00 H new ATOM 0 HB VAL A 29 9.809 4.011 0.380 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.179 5.155 -1.091 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.712 6.055 -1.014 1.00 0.00 H new ATOM 0 HG13 VAL A 29 9.333 5.064 -2.442 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.185 2.667 -0.920 1.00 0.00 H new ATOM 0 HG22 VAL A 29 9.340 2.577 -2.271 1.00 0.00 H new ATOM 0 HG23 VAL A 29 9.722 1.793 -0.720 1.00 0.00 H new ATOM 535 N GLN A 30 12.839 5.241 0.352 1.00 0.00 N ATOM 536 CA GLN A 30 13.529 6.439 0.789 1.00 0.00 C ATOM 537 C GLN A 30 14.961 6.427 0.274 1.00 0.00 C ATOM 538 O GLN A 30 15.473 7.455 -0.164 1.00 0.00 O ATOM 539 CB GLN A 30 13.502 6.511 2.313 1.00 0.00 C ATOM 540 CG GLN A 30 14.823 5.989 2.871 1.00 0.00 C ATOM 541 CD GLN A 30 14.759 5.860 4.386 1.00 0.00 C ATOM 542 OE1 GLN A 30 13.983 6.556 5.038 1.00 0.00 O ATOM 543 NE2 GLN A 30 15.579 4.968 4.946 1.00 0.00 N ATOM 0 H GLN A 30 13.008 4.422 0.936 1.00 0.00 H new ATOM 0 HA GLN A 30 13.028 7.320 0.387 1.00 0.00 H new ATOM 0 HB2 GLN A 30 13.340 7.539 2.636 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.672 5.920 2.701 1.00 0.00 H new ATOM 0 HG2 GLN A 30 15.051 5.019 2.429 1.00 0.00 H new ATOM 0 HG3 GLN A 30 15.632 6.665 2.593 1.00 0.00 H new ATOM 0 HE21 GLN A 30 16.205 4.414 4.362 1.00 0.00 H new ATOM 0 HE22 GLN A 30 15.579 4.841 5.958 1.00 0.00 H new