USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=3 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= 0.056 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+ 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 164:sc= -11.5! (180deg=-12.4!) USER MOD Single : A 23 ASN : amide:sc= -0.548 K(o=-0.55,f=-3.5!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 76 N GLU A 6 -13.856 5.446 -3.288 1.00 0.00 N ATOM 77 CA GLU A 6 -13.073 5.660 -4.489 1.00 0.00 C ATOM 78 C GLU A 6 -11.945 4.640 -4.563 1.00 0.00 C ATOM 79 O GLU A 6 -11.923 3.798 -5.458 1.00 0.00 O ATOM 80 CB GLU A 6 -12.517 7.081 -4.486 1.00 0.00 C ATOM 81 CG GLU A 6 -12.809 7.744 -5.829 1.00 0.00 C ATOM 82 CD GLU A 6 -14.296 8.029 -5.982 1.00 0.00 C ATOM 83 OE1 GLU A 6 -15.032 7.063 -6.277 1.00 0.00 O ATOM 84 OE2 GLU A 6 -14.669 9.209 -5.802 1.00 0.00 O ATOM 0 HA GLU A 6 -13.707 5.532 -5.366 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -12.968 7.658 -3.678 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -11.443 7.062 -4.304 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -12.246 8.674 -5.910 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -12.473 7.097 -6.639 1.00 0.00 H new ATOM 91 N THR A 7 -11.006 4.717 -3.617 1.00 0.00 N ATOM 92 CA THR A 7 -9.885 3.800 -3.581 1.00 0.00 C ATOM 93 C THR A 7 -10.265 2.544 -2.810 1.00 0.00 C ATOM 94 O THR A 7 -10.823 1.608 -3.378 1.00 0.00 O ATOM 95 CB THR A 7 -8.686 4.489 -2.935 1.00 0.00 C ATOM 96 OG1 THR A 7 -8.963 5.862 -2.776 1.00 0.00 O ATOM 97 CG2 THR A 7 -7.459 4.318 -3.827 1.00 0.00 C ATOM 0 H THR A 7 -11.008 5.410 -2.868 1.00 0.00 H new ATOM 0 HA THR A 7 -9.618 3.509 -4.597 1.00 0.00 H new ATOM 0 HB THR A 7 -8.492 4.042 -1.960 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.194 6.305 -2.360 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.603 4.810 -3.366 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.244 3.257 -3.951 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.653 4.765 -4.802 1.00 0.00 H new ATOM 105 N PHE A 8 -9.962 2.526 -1.510 1.00 0.00 N ATOM 106 CA PHE A 8 -10.274 1.388 -0.669 1.00 0.00 C ATOM 107 C PHE A 8 -10.738 0.222 -1.530 1.00 0.00 C ATOM 108 O PHE A 8 -10.090 -0.821 -1.568 1.00 0.00 O ATOM 109 CB PHE A 8 -11.352 1.781 0.337 1.00 0.00 C ATOM 110 CG PHE A 8 -11.189 3.181 0.880 1.00 0.00 C ATOM 111 CD1 PHE A 8 -11.073 4.263 -0.001 1.00 0.00 C ATOM 112 CD2 PHE A 8 -11.150 3.396 2.262 1.00 0.00 C ATOM 113 CE1 PHE A 8 -10.920 5.561 0.502 1.00 0.00 C ATOM 114 CE2 PHE A 8 -10.997 4.694 2.765 1.00 0.00 C ATOM 115 CZ PHE A 8 -10.882 5.776 1.885 1.00 0.00 C ATOM 0 H PHE A 8 -9.499 3.294 -1.024 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.383 1.078 -0.124 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -12.329 1.696 -0.138 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.338 1.074 1.167 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.101 4.097 -1.068 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -11.238 2.561 2.941 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -10.831 6.396 -0.177 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -10.968 4.860 3.832 1.00 0.00 H new ATOM 0 HZ PHE A 8 -10.764 6.777 2.273 1.00 0.00 H new ATOM 125 N SER A 9 -11.865 0.401 -2.223 1.00 0.00 N ATOM 126 CA SER A 9 -12.408 -0.634 -3.079 1.00 0.00 C ATOM 127 C SER A 9 -11.274 -1.447 -3.690 1.00 0.00 C ATOM 128 O SER A 9 -11.186 -2.653 -3.473 1.00 0.00 O ATOM 129 CB SER A 9 -13.263 0.005 -4.170 1.00 0.00 C ATOM 130 OG SER A 9 -13.962 -1.001 -4.869 1.00 0.00 O ATOM 0 H SER A 9 -12.415 1.260 -2.202 1.00 0.00 H new ATOM 0 HA SER A 9 -13.034 -1.305 -2.491 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.966 0.712 -3.729 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.633 0.569 -4.857 1.00 0.00 H new ATOM 0 HG SER A 9 -14.512 -0.591 -5.569 1.00 0.00 H new ATOM 136 N ASP A 10 -10.406 -0.781 -4.455 1.00 0.00 N ATOM 137 CA ASP A 10 -9.285 -1.443 -5.091 1.00 0.00 C ATOM 138 C ASP A 10 -8.002 -1.120 -4.339 1.00 0.00 C ATOM 139 O ASP A 10 -7.002 -1.820 -4.484 1.00 0.00 O ATOM 140 CB ASP A 10 -9.188 -0.991 -6.546 1.00 0.00 C ATOM 141 CG ASP A 10 -8.870 0.494 -6.634 1.00 0.00 C ATOM 142 OD1 ASP A 10 -7.732 0.854 -6.264 1.00 0.00 O ATOM 143 OD2 ASP A 10 -9.772 1.243 -7.069 1.00 0.00 O ATOM 0 H ASP A 10 -10.466 0.220 -4.644 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.434 -2.523 -5.069 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.414 -1.563 -7.058 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.128 -1.197 -7.058 1.00 0.00 H new ATOM 148 N LEU A 11 -8.031 -0.054 -3.535 1.00 0.00 N ATOM 149 CA LEU A 11 -6.873 0.356 -2.766 1.00 0.00 C ATOM 150 C LEU A 11 -6.559 -0.692 -1.707 1.00 0.00 C ATOM 151 O LEU A 11 -5.574 -1.418 -1.821 1.00 0.00 O ATOM 152 CB LEU A 11 -7.145 1.712 -2.121 1.00 0.00 C ATOM 153 CG LEU A 11 -5.838 2.489 -2.002 1.00 0.00 C ATOM 154 CD1 LEU A 11 -5.957 3.517 -0.880 1.00 0.00 C ATOM 155 CD2 LEU A 11 -4.698 1.524 -1.689 1.00 0.00 C ATOM 0 H LEU A 11 -8.852 0.537 -3.405 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.009 0.449 -3.424 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.862 2.274 -2.720 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.590 1.575 -1.136 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.633 3.000 -2.943 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.023 4.072 -0.795 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.770 4.207 -1.104 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.163 3.007 0.061 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.764 2.080 -1.604 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.903 1.012 -0.749 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.612 0.790 -2.490 1.00 0.00 H new ATOM 167 N TRP A 12 -7.400 -0.769 -0.673 1.00 0.00 N ATOM 168 CA TRP A 12 -7.205 -1.728 0.396 1.00 0.00 C ATOM 169 C TRP A 12 -7.017 -3.122 -0.186 1.00 0.00 C ATOM 170 O TRP A 12 -6.205 -3.900 0.311 1.00 0.00 O ATOM 171 CB TRP A 12 -8.408 -1.692 1.335 1.00 0.00 C ATOM 172 CG TRP A 12 -9.219 -2.948 1.367 1.00 0.00 C ATOM 173 CD1 TRP A 12 -10.513 -3.051 0.994 1.00 0.00 C ATOM 174 CD2 TRP A 12 -8.818 -4.287 1.791 1.00 0.00 C ATOM 175 NE1 TRP A 12 -10.938 -4.353 1.156 1.00 0.00 N ATOM 176 CE2 TRP A 12 -9.931 -5.159 1.646 1.00 0.00 C ATOM 177 CE3 TRP A 12 -7.629 -4.853 2.283 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -9.868 -6.517 1.971 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -7.556 -6.215 2.611 1.00 0.00 C ATOM 180 CH2 TRP A 12 -8.670 -7.047 2.457 1.00 0.00 C ATOM 0 H TRP A 12 -8.221 -0.174 -0.561 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.310 -1.470 0.962 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -8.057 -1.478 2.344 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.056 -0.866 1.041 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.122 -2.238 0.625 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -11.880 -4.680 0.940 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -6.757 -4.229 2.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -10.735 -7.149 1.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -6.630 -6.625 2.986 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.604 -8.094 2.713 1.00 0.00 H new ATOM 191 N LYS A 13 -7.770 -3.436 -1.243 1.00 0.00 N ATOM 192 CA LYS A 13 -7.681 -4.732 -1.885 1.00 0.00 C ATOM 193 C LYS A 13 -6.329 -4.879 -2.569 1.00 0.00 C ATOM 194 O LYS A 13 -5.772 -5.973 -2.619 1.00 0.00 O ATOM 195 CB LYS A 13 -8.816 -4.877 -2.894 1.00 0.00 C ATOM 196 CG LYS A 13 -9.229 -6.343 -2.987 1.00 0.00 C ATOM 197 CD LYS A 13 -9.205 -6.788 -4.446 1.00 0.00 C ATOM 198 CE LYS A 13 -10.609 -6.681 -5.034 1.00 0.00 C ATOM 199 NZ LYS A 13 -10.570 -6.128 -6.397 1.00 0.00 N ATOM 0 H LYS A 13 -8.448 -2.802 -1.667 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.774 -5.519 -1.137 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.667 -4.267 -2.591 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.497 -4.515 -3.871 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.552 -6.960 -2.396 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.228 -6.477 -2.571 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.513 -6.168 -5.015 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.846 -7.815 -4.518 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.076 -7.666 -5.051 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.226 -6.046 -4.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.537 -6.066 -6.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.145 -5.179 -6.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.000 -6.748 -7.007 1.00 0.00 H new ATOM 213 N LEU A 14 -5.802 -3.772 -3.098 1.00 0.00 N ATOM 214 CA LEU A 14 -4.521 -3.782 -3.775 1.00 0.00 C ATOM 215 C LEU A 14 -3.405 -4.017 -2.767 1.00 0.00 C ATOM 216 O LEU A 14 -2.503 -4.814 -3.011 1.00 0.00 O ATOM 217 CB LEU A 14 -4.321 -2.456 -4.504 1.00 0.00 C ATOM 218 CG LEU A 14 -4.913 -2.553 -5.907 1.00 0.00 C ATOM 219 CD1 LEU A 14 -3.789 -2.514 -6.938 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.685 -3.862 -6.044 1.00 0.00 C ATOM 0 H LEU A 14 -6.252 -2.857 -3.065 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.499 -4.590 -4.506 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.800 -1.648 -3.950 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.259 -2.217 -4.561 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.588 -1.714 -6.075 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.212 -2.583 -7.940 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.238 -1.578 -6.841 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.113 -3.352 -6.771 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.108 -3.932 -7.046 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.010 -4.702 -5.876 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.489 -3.889 -5.308 1.00 0.00 H new ATOM 232 N LEU A 15 -3.469 -3.319 -1.630 1.00 0.00 N ATOM 233 CA LEU A 15 -2.467 -3.454 -0.592 1.00 0.00 C ATOM 234 C LEU A 15 -2.494 -4.868 -0.029 1.00 0.00 C ATOM 235 O LEU A 15 -1.564 -5.283 0.658 1.00 0.00 O ATOM 236 CB LEU A 15 -2.733 -2.430 0.507 1.00 0.00 C ATOM 237 CG LEU A 15 -1.554 -1.466 0.599 1.00 0.00 C ATOM 238 CD1 LEU A 15 -1.675 -0.408 -0.494 1.00 0.00 C ATOM 239 CD2 LEU A 15 -1.556 -0.787 1.966 1.00 0.00 C ATOM 0 H LEU A 15 -4.211 -2.654 -1.413 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.478 -3.270 -1.011 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.650 -1.881 0.293 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.879 -2.935 1.462 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.623 -2.018 0.469 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.833 0.281 -0.428 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.673 -0.892 -1.471 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.606 0.144 -0.365 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.714 -0.098 2.031 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.487 -0.235 2.097 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.469 -1.542 2.747 1.00 0.00 H new ATOM 251 N LYS A 16 -3.565 -5.609 -0.323 1.00 0.00 N ATOM 252 CA LYS A 16 -3.706 -6.970 0.155 1.00 0.00 C ATOM 253 C LYS A 16 -2.646 -7.855 -0.483 1.00 0.00 C ATOM 254 O LYS A 16 -2.734 -9.079 -0.418 1.00 0.00 O ATOM 255 CB LYS A 16 -5.106 -7.481 -0.173 1.00 0.00 C ATOM 256 CG LYS A 16 -5.575 -8.423 0.931 1.00 0.00 C ATOM 257 CD LYS A 16 -5.745 -9.829 0.364 1.00 0.00 C ATOM 258 CE LYS A 16 -6.039 -10.805 1.500 1.00 0.00 C ATOM 259 NZ LYS A 16 -5.644 -12.174 1.135 1.00 0.00 N ATOM 0 H LYS A 16 -4.345 -5.280 -0.892 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.568 -6.995 1.236 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.797 -6.644 -0.269 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.100 -8.001 -1.131 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.851 -8.433 1.746 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.519 -8.071 1.347 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.558 -9.844 -0.362 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.841 -10.131 -0.164 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.504 -10.495 2.398 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.102 -10.781 1.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.854 -12.818 1.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.173 -12.475 0.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.625 -12.198 0.931 1.00 0.00 H new ATOM 273 N LYS A 17 -1.639 -7.233 -1.102 1.00 0.00 N ATOM 274 CA LYS A 17 -0.569 -7.967 -1.747 1.00 0.00 C ATOM 275 C LYS A 17 0.567 -7.019 -2.104 1.00 0.00 C ATOM 276 O LYS A 17 1.696 -7.453 -2.318 1.00 0.00 O ATOM 277 CB LYS A 17 -1.109 -8.658 -2.996 1.00 0.00 C ATOM 278 CG LYS A 17 -0.129 -8.462 -4.149 1.00 0.00 C ATOM 279 CD LYS A 17 -0.002 -6.975 -4.463 1.00 0.00 C ATOM 280 CE LYS A 17 -0.314 -6.737 -5.938 1.00 0.00 C ATOM 281 NZ LYS A 17 -1.712 -6.319 -6.121 1.00 0.00 N ATOM 0 H LYS A 17 -1.550 -6.219 -1.165 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.182 -8.725 -1.066 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.252 -9.721 -2.803 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.084 -8.247 -3.259 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.845 -8.873 -3.886 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.475 -9.002 -5.030 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.686 -6.401 -3.838 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.006 -6.629 -4.233 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.353 -5.972 -6.335 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.126 -7.649 -6.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.898 -6.164 -7.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.346 -7.061 -5.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.882 -5.436 -5.598 1.00 0.00 H new ATOM 295 N TRP A 18 0.265 -5.720 -2.169 1.00 0.00 N ATOM 296 CA TRP A 18 1.264 -4.722 -2.498 1.00 0.00 C ATOM 297 C TRP A 18 1.862 -4.147 -1.222 1.00 0.00 C ATOM 298 O TRP A 18 3.062 -3.890 -1.157 1.00 0.00 O ATOM 299 CB TRP A 18 0.624 -3.622 -3.340 1.00 0.00 C ATOM 300 CG TRP A 18 1.422 -3.195 -4.530 1.00 0.00 C ATOM 301 CD1 TRP A 18 1.068 -3.394 -5.818 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.705 -2.501 -4.571 1.00 0.00 C ATOM 303 NE1 TRP A 18 2.038 -2.873 -6.649 1.00 0.00 N ATOM 304 CE2 TRP A 18 3.073 -2.309 -5.931 1.00 0.00 C ATOM 305 CE3 TRP A 18 3.597 -2.013 -3.600 1.00 0.00 C ATOM 306 CZ2 TRP A 18 4.257 -1.670 -6.307 1.00 0.00 C ATOM 307 CZ3 TRP A 18 4.789 -1.371 -3.966 1.00 0.00 C ATOM 308 CH2 TRP A 18 5.121 -1.198 -5.315 1.00 0.00 C ATOM 0 H TRP A 18 -0.667 -5.343 -1.997 1.00 0.00 H new ATOM 0 HA TRP A 18 2.067 -5.182 -3.074 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.352 -3.967 -3.680 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.452 -2.753 -2.705 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.164 -3.886 -6.147 1.00 0.00 H new ATOM 0 HE1 TRP A 18 1.996 -2.901 -7.668 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.360 -2.135 -2.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.502 -1.542 -7.351 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.457 -1.007 -3.200 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.041 -0.702 -5.588 1.00 0.00 H new ATOM 319 N LYS A 19 1.020 -3.945 -0.206 1.00 0.00 N ATOM 320 CA LYS A 19 1.470 -3.402 1.061 1.00 0.00 C ATOM 321 C LYS A 19 2.706 -4.152 1.536 1.00 0.00 C ATOM 322 O LYS A 19 3.703 -3.537 1.907 1.00 0.00 O ATOM 323 CB LYS A 19 0.345 -3.508 2.087 1.00 0.00 C ATOM 324 CG LYS A 19 0.503 -4.800 2.882 1.00 0.00 C ATOM 325 CD LYS A 19 -0.567 -4.865 3.967 1.00 0.00 C ATOM 326 CE LYS A 19 -0.060 -5.708 5.134 1.00 0.00 C ATOM 327 NZ LYS A 19 -0.979 -6.821 5.420 1.00 0.00 N ATOM 0 H LYS A 19 0.022 -4.152 -0.244 1.00 0.00 H new ATOM 0 HA LYS A 19 1.734 -2.352 0.937 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.369 -2.650 2.759 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.622 -3.493 1.585 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.416 -5.660 2.219 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.495 -4.844 3.332 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.813 -3.860 4.311 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.483 -5.297 3.564 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.930 -6.100 4.901 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.046 -5.082 6.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.611 -7.379 6.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.916 -6.443 5.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.060 -7.429 4.580 1.00 0.00 H new ATOM 341 N MET A 20 2.638 -5.485 1.526 1.00 0.00 N ATOM 342 CA MET A 20 3.750 -6.308 1.957 1.00 0.00 C ATOM 343 C MET A 20 5.065 -5.606 1.650 1.00 0.00 C ATOM 344 O MET A 20 5.991 -5.636 2.457 1.00 0.00 O ATOM 345 CB MET A 20 3.684 -7.660 1.253 1.00 0.00 C ATOM 346 CG MET A 20 3.325 -7.452 -0.215 1.00 0.00 C ATOM 347 SD MET A 20 4.742 -7.540 -1.338 1.00 0.00 S ATOM 348 CE MET A 20 4.248 -6.268 -2.527 1.00 0.00 C ATOM 0 H MET A 20 1.819 -6.011 1.222 1.00 0.00 H new ATOM 0 HA MET A 20 3.690 -6.468 3.033 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.643 -8.172 1.335 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.941 -8.296 1.734 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.593 -8.204 -0.510 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.845 -6.480 -0.327 1.00 0.00 H new ATOM 0 HE1 MET A 20 5.110 -5.977 -3.128 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.468 -6.662 -3.178 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.868 -5.398 -1.992 1.00 0.00 H new ATOM 358 N ARG A 21 5.143 -4.970 0.479 1.00 0.00 N ATOM 359 CA ARG A 21 6.341 -4.265 0.070 1.00 0.00 C ATOM 360 C ARG A 21 6.178 -2.775 0.336 1.00 0.00 C ATOM 361 O ARG A 21 7.115 -2.117 0.784 1.00 0.00 O ATOM 362 CB ARG A 21 6.602 -4.524 -1.411 1.00 0.00 C ATOM 363 CG ARG A 21 8.104 -4.478 -1.678 1.00 0.00 C ATOM 364 CD ARG A 21 8.600 -5.876 -2.039 1.00 0.00 C ATOM 365 NE ARG A 21 9.611 -5.818 -3.094 1.00 0.00 N ATOM 366 CZ ARG A 21 10.148 -6.915 -3.646 1.00 0.00 C ATOM 367 NH1 ARG A 21 9.760 -8.130 -3.234 1.00 0.00 N ATOM 368 NH2 ARG A 21 11.072 -6.798 -4.609 1.00 0.00 N ATOM 0 H ARG A 21 4.382 -4.934 -0.200 1.00 0.00 H new ATOM 0 HA ARG A 21 7.194 -4.626 0.644 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.200 -5.496 -1.698 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.091 -3.776 -2.018 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.319 -3.783 -2.490 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.630 -4.110 -0.797 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.019 -6.356 -1.155 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.761 -6.490 -2.368 1.00 0.00 H new ATOM 0 HE ARG A 21 9.921 -4.904 -3.424 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.056 -8.219 -2.501 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.168 -8.965 -3.654 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.367 -5.873 -4.923 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.480 -7.633 -5.028 1.00 0.00 H new ATOM 382 N ARG A 22 4.985 -2.245 0.060 1.00 0.00 N ATOM 383 CA ARG A 22 4.706 -0.839 0.270 1.00 0.00 C ATOM 384 C ARG A 22 4.448 -0.579 1.747 1.00 0.00 C ATOM 385 O ARG A 22 3.786 0.394 2.102 1.00 0.00 O ATOM 386 CB ARG A 22 3.498 -0.430 -0.569 1.00 0.00 C ATOM 387 CG ARG A 22 3.679 1.005 -1.056 1.00 0.00 C ATOM 388 CD ARG A 22 3.327 1.973 0.070 1.00 0.00 C ATOM 389 NE ARG A 22 4.502 2.279 0.886 1.00 0.00 N ATOM 390 CZ ARG A 22 4.624 3.415 1.586 1.00 0.00 C ATOM 391 NH1 ARG A 22 3.643 4.328 1.556 1.00 0.00 N ATOM 392 NH2 ARG A 22 5.726 3.639 2.314 1.00 0.00 N ATOM 0 H ARG A 22 4.199 -2.778 -0.311 1.00 0.00 H new ATOM 0 HA ARG A 22 5.566 -0.244 -0.039 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.388 -1.103 -1.419 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.586 -0.512 0.023 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.708 1.164 -1.378 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.042 1.190 -1.921 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.922 2.894 -0.351 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.548 1.539 0.697 1.00 0.00 H new ATOM 0 HE ARG A 22 5.261 1.598 0.924 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.805 4.158 1.001 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.735 5.193 2.089 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.473 2.945 2.336 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.818 4.504 2.847 1.00 0.00 H new ATOM 406 N ASN A 23 4.975 -1.451 2.610 1.00 0.00 N ATOM 407 CA ASN A 23 4.800 -1.309 4.041 1.00 0.00 C ATOM 408 C ASN A 23 6.003 -1.889 4.771 1.00 0.00 C ATOM 409 O ASN A 23 5.930 -2.173 5.965 1.00 0.00 O ATOM 410 CB ASN A 23 3.517 -2.017 4.467 1.00 0.00 C ATOM 411 CG ASN A 23 2.647 -1.101 5.316 1.00 0.00 C ATOM 412 OD1 ASN A 23 2.901 0.099 5.397 1.00 0.00 O ATOM 413 ND2 ASN A 23 1.616 -1.668 5.947 1.00 0.00 N ATOM 0 H ASN A 23 5.527 -2.263 2.332 1.00 0.00 H new ATOM 0 HA ASN A 23 4.721 -0.253 4.298 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.963 -2.336 3.584 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.763 -2.917 5.031 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.998 -1.100 6.527 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.446 -2.669 5.849 1.00 0.00 H new ATOM 420 N GLN A 24 7.113 -2.064 4.050 1.00 0.00 N ATOM 421 CA GLN A 24 8.324 -2.608 4.631 1.00 0.00 C ATOM 422 C GLN A 24 9.540 -1.907 4.042 1.00 0.00 C ATOM 423 O GLN A 24 9.852 -0.779 4.419 1.00 0.00 O ATOM 424 CB GLN A 24 8.383 -4.109 4.364 1.00 0.00 C ATOM 425 CG GLN A 24 7.366 -4.825 5.248 1.00 0.00 C ATOM 426 CD GLN A 24 7.950 -6.109 5.818 1.00 0.00 C ATOM 427 OE1 GLN A 24 8.088 -7.101 5.104 1.00 0.00 O ATOM 428 NE2 GLN A 24 8.293 -6.090 7.108 1.00 0.00 N ATOM 0 H GLN A 24 7.189 -1.833 3.059 1.00 0.00 H new ATOM 0 HA GLN A 24 8.322 -2.443 5.708 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.173 -4.311 3.314 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.386 -4.486 4.567 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.059 -4.168 6.062 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.472 -5.054 4.668 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.159 -5.242 7.659 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.689 -6.923 7.543 1.00 0.00 H new ATOM 437 N PHE A 25 10.227 -2.577 3.115 1.00 0.00 N ATOM 438 CA PHE A 25 11.402 -2.014 2.481 1.00 0.00 C ATOM 439 C PHE A 25 11.021 -0.757 1.711 1.00 0.00 C ATOM 440 O PHE A 25 11.889 -0.055 1.196 1.00 0.00 O ATOM 441 CB PHE A 25 12.023 -3.052 1.550 1.00 0.00 C ATOM 442 CG PHE A 25 12.963 -2.459 0.528 1.00 0.00 C ATOM 443 CD1 PHE A 25 12.468 -1.610 -0.469 1.00 0.00 C ATOM 444 CD2 PHE A 25 14.329 -2.761 0.575 1.00 0.00 C ATOM 445 CE1 PHE A 25 13.339 -1.062 -1.418 1.00 0.00 C ATOM 446 CE2 PHE A 25 15.200 -2.213 -0.375 1.00 0.00 C ATOM 447 CZ PHE A 25 14.705 -1.363 -1.371 1.00 0.00 C ATOM 0 H PHE A 25 9.982 -3.513 2.791 1.00 0.00 H new ATOM 0 HA PHE A 25 12.135 -1.742 3.241 1.00 0.00 H new ATOM 0 HB2 PHE A 25 12.564 -3.786 2.147 1.00 0.00 H new ATOM 0 HB3 PHE A 25 11.227 -3.587 1.032 1.00 0.00 H new ATOM 0 HD1 PHE A 25 11.414 -1.378 -0.506 1.00 0.00 H new ATOM 0 HD2 PHE A 25 14.711 -3.416 1.344 1.00 0.00 H new ATOM 0 HE1 PHE A 25 12.957 -0.407 -2.187 1.00 0.00 H new ATOM 0 HE2 PHE A 25 16.254 -2.446 -0.339 1.00 0.00 H new ATOM 0 HZ PHE A 25 15.377 -0.940 -2.103 1.00 0.00 H new ATOM 457 N TRP A 26 9.719 -0.473 1.632 1.00 0.00 N ATOM 458 CA TRP A 26 9.237 0.697 0.927 1.00 0.00 C ATOM 459 C TRP A 26 9.457 1.941 1.776 1.00 0.00 C ATOM 460 O TRP A 26 10.213 2.831 1.392 1.00 0.00 O ATOM 461 CB TRP A 26 7.756 0.520 0.603 1.00 0.00 C ATOM 462 CG TRP A 26 7.454 0.267 -0.840 1.00 0.00 C ATOM 463 CD1 TRP A 26 7.443 -0.946 -1.434 1.00 0.00 C ATOM 464 CD2 TRP A 26 7.118 1.228 -1.887 1.00 0.00 C ATOM 465 NE1 TRP A 26 7.125 -0.803 -2.769 1.00 0.00 N ATOM 466 CE2 TRP A 26 6.914 0.519 -3.102 1.00 0.00 C ATOM 467 CE3 TRP A 26 6.964 2.625 -1.935 1.00 0.00 C ATOM 468 CZ2 TRP A 26 6.578 1.160 -4.298 1.00 0.00 C ATOM 469 CZ3 TRP A 26 6.626 3.277 -3.129 1.00 0.00 C ATOM 470 CH2 TRP A 26 6.433 2.550 -4.310 1.00 0.00 C ATOM 0 H TRP A 26 8.985 -1.044 2.051 1.00 0.00 H new ATOM 0 HA TRP A 26 9.789 0.816 -0.005 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.367 -0.311 1.192 1.00 0.00 H new ATOM 0 HB3 TRP A 26 7.220 1.415 0.920 1.00 0.00 H new ATOM 0 HD1 TRP A 26 7.651 -1.884 -0.940 1.00 0.00 H new ATOM 0 HE1 TRP A 26 7.055 -1.578 -3.428 1.00 0.00 H new ATOM 0 HE3 TRP A 26 7.109 3.206 -1.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.432 0.588 -5.202 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 6.513 4.351 -3.138 1.00 0.00 H new ATOM 0 HH2 TRP A 26 6.173 3.061 -5.226 1.00 0.00 H new ATOM 481 N VAL A 27 8.794 2.000 2.933 1.00 0.00 N ATOM 482 CA VAL A 27 8.920 3.132 3.830 1.00 0.00 C ATOM 483 C VAL A 27 10.301 3.754 3.683 1.00 0.00 C ATOM 484 O VAL A 27 10.453 4.967 3.802 1.00 0.00 O ATOM 485 CB VAL A 27 8.684 2.671 5.265 1.00 0.00 C ATOM 486 CG1 VAL A 27 7.307 2.023 5.372 1.00 0.00 C ATOM 487 CG2 VAL A 27 9.755 1.656 5.656 1.00 0.00 C ATOM 0 H VAL A 27 8.164 1.270 3.264 1.00 0.00 H new ATOM 0 HA VAL A 27 8.175 3.886 3.578 1.00 0.00 H new ATOM 0 HB VAL A 27 8.734 3.530 5.935 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.139 1.694 6.397 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.541 2.747 5.093 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.256 1.165 4.702 1.00 0.00 H new ATOM 0 HG21 VAL A 27 9.587 1.326 6.681 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.705 0.798 4.986 1.00 0.00 H new ATOM 0 HG23 VAL A 27 10.739 2.118 5.580 1.00 0.00 H new ATOM 497 N LYS A 28 11.310 2.918 3.423 1.00 0.00 N ATOM 498 CA LYS A 28 12.670 3.392 3.262 1.00 0.00 C ATOM 499 C LYS A 28 12.855 3.971 1.866 1.00 0.00 C ATOM 500 O LYS A 28 13.561 4.962 1.691 1.00 0.00 O ATOM 501 CB LYS A 28 13.641 2.239 3.501 1.00 0.00 C ATOM 502 CG LYS A 28 13.551 1.792 4.957 1.00 0.00 C ATOM 503 CD LYS A 28 14.956 1.672 5.541 1.00 0.00 C ATOM 504 CE LYS A 28 14.927 2.053 7.019 1.00 0.00 C ATOM 505 NZ LYS A 28 15.052 3.508 7.191 1.00 0.00 N ATOM 0 H LYS A 28 11.201 1.909 3.321 1.00 0.00 H new ATOM 0 HA LYS A 28 12.872 4.178 3.989 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.404 1.407 2.839 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.659 2.552 3.268 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.966 2.509 5.533 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.035 0.834 5.023 1.00 0.00 H new ATOM 0 HD2 LYS A 28 15.324 0.653 5.424 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.643 2.323 5.000 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.996 1.709 7.469 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.739 1.550 7.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.030 3.741 8.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 15.952 3.830 6.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 14.263 3.984 6.709 1.00 0.00 H new ATOM 519 N VAL A 29 12.217 3.349 0.872 1.00 0.00 N ATOM 520 CA VAL A 29 12.313 3.804 -0.501 1.00 0.00 C ATOM 521 C VAL A 29 12.217 5.322 -0.548 1.00 0.00 C ATOM 522 O VAL A 29 12.624 5.941 -1.528 1.00 0.00 O ATOM 523 CB VAL A 29 11.200 3.165 -1.326 1.00 0.00 C ATOM 524 CG1 VAL A 29 11.096 3.873 -2.674 1.00 0.00 C ATOM 525 CG2 VAL A 29 11.516 1.689 -1.550 1.00 0.00 C ATOM 0 H VAL A 29 11.628 2.526 1.002 1.00 0.00 H new ATOM 0 HA VAL A 29 13.274 3.508 -0.921 1.00 0.00 H new ATOM 0 HB VAL A 29 10.254 3.257 -0.793 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.301 3.417 -3.264 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.871 4.927 -2.515 1.00 0.00 H new ATOM 0 HG13 VAL A 29 12.042 3.781 -3.207 1.00 0.00 H new ATOM 0 HG21 VAL A 29 10.721 1.232 -2.139 1.00 0.00 H new ATOM 0 HG22 VAL A 29 12.462 1.596 -2.083 1.00 0.00 H new ATOM 0 HG23 VAL A 29 11.591 1.183 -0.588 1.00 0.00 H new ATOM 535 N GLN A 30 11.676 5.921 0.516 1.00 0.00 N ATOM 536 CA GLN A 30 11.530 7.361 0.589 1.00 0.00 C ATOM 537 C GLN A 30 12.685 7.959 1.379 1.00 0.00 C ATOM 538 O GLN A 30 13.222 9.000 1.006 1.00 0.00 O ATOM 539 CB GLN A 30 10.194 7.702 1.244 1.00 0.00 C ATOM 540 CG GLN A 30 10.400 7.913 2.741 1.00 0.00 C ATOM 541 CD GLN A 30 9.064 8.009 3.464 1.00 0.00 C ATOM 542 OE1 GLN A 30 8.289 7.055 3.469 1.00 0.00 O ATOM 543 NE2 GLN A 30 8.796 9.165 4.075 1.00 0.00 N ATOM 0 H GLN A 30 11.334 5.421 1.337 1.00 0.00 H new ATOM 0 HA GLN A 30 11.547 7.783 -0.416 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.775 8.602 0.793 1.00 0.00 H new ATOM 0 HB3 GLN A 30 9.478 6.898 1.074 1.00 0.00 H new ATOM 0 HG2 GLN A 30 10.982 7.088 3.152 1.00 0.00 H new ATOM 0 HG3 GLN A 30 10.975 8.824 2.908 1.00 0.00 H new ATOM 0 HE21 GLN A 30 9.472 9.928 4.042 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.915 9.285 4.575 1.00 0.00 H new