USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 177 hydrogens (2 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 1 LYS N :NH3+ -119:sc= 0.0774 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN :FLIP amide:sc= -0.367 F(o=-1.3,f=-0.37) USER MOD Single : A 10 ASN : amide:sc= -0.038 X(o=-0.038,f=-0.068) USER MOD Single : A 12 THR OG1 : rot 53:sc= 0.321 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 170:sc= -1.31 (180deg=-1.88!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -17.173 0.406 3.795 1.00 0.00 N ATOM 2 CA LYS A 1 -16.879 0.125 2.365 1.00 0.00 C ATOM 3 C LYS A 1 -15.578 -0.658 2.216 1.00 0.00 C ATOM 4 O LYS A 1 -14.820 -0.808 3.175 1.00 0.00 O ATOM 5 CB LYS A 1 -16.786 1.457 1.616 1.00 0.00 C ATOM 6 CG LYS A 1 -16.924 1.320 0.108 1.00 0.00 C ATOM 7 CD LYS A 1 -17.922 2.318 -0.456 1.00 0.00 C ATOM 8 CE LYS A 1 -18.733 1.715 -1.592 1.00 0.00 C ATOM 9 NZ LYS A 1 -18.918 2.675 -2.716 1.00 0.00 N ATOM 0 H1 LYS A 1 -18.076 -0.038 4.057 1.00 0.00 H new ATOM 0 H2 LYS A 1 -16.412 0.019 4.389 1.00 0.00 H new ATOM 0 H3 LYS A 1 -17.237 1.434 3.941 1.00 0.00 H new ATOM 0 HA LYS A 1 -17.679 -0.485 1.946 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -17.564 2.126 1.984 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -15.829 1.926 1.843 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -15.952 1.471 -0.362 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -17.243 0.307 -0.138 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -18.594 2.649 0.336 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -17.392 3.201 -0.814 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -18.232 0.819 -1.959 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -19.708 1.404 -1.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -19.476 2.224 -3.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -19.418 3.519 -2.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -17.989 2.952 -3.092 1.00 0.00 H new ATOM 25 N TRP A 2 -15.327 -1.159 1.010 1.00 0.00 N ATOM 26 CA TRP A 2 -14.118 -1.930 0.738 1.00 0.00 C ATOM 27 C TRP A 2 -12.915 -1.016 0.523 1.00 0.00 C ATOM 28 O TRP A 2 -11.859 -1.463 0.078 1.00 0.00 O ATOM 29 CB TRP A 2 -14.321 -2.818 -0.492 1.00 0.00 C ATOM 30 CG TRP A 2 -14.729 -2.054 -1.716 1.00 0.00 C ATOM 31 CD1 TRP A 2 -16.003 -1.802 -2.138 1.00 0.00 C ATOM 32 CD2 TRP A 2 -13.859 -1.443 -2.676 1.00 0.00 C ATOM 33 NE1 TRP A 2 -15.978 -1.070 -3.301 1.00 0.00 N ATOM 34 CE2 TRP A 2 -14.673 -0.838 -3.652 1.00 0.00 C ATOM 35 CE3 TRP A 2 -12.471 -1.348 -2.805 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -14.143 -0.149 -4.740 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -11.946 -0.665 -3.884 1.00 0.00 C ATOM 38 CH2 TRP A 2 -12.781 -0.072 -4.839 1.00 0.00 C ATOM 0 H TRP A 2 -15.944 -1.045 0.206 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.920 -2.557 1.607 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.396 -3.356 -0.700 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -15.082 -3.566 -0.269 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -16.899 -2.130 -1.632 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -16.797 -0.751 -3.819 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -11.819 -1.801 -2.073 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -14.784 0.308 -5.479 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -10.874 -0.587 -3.993 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.340 0.457 -5.671 1.00 0.00 H new ATOM 49 N ALA A 3 -13.077 0.265 0.844 1.00 0.00 N ATOM 50 CA ALA A 3 -11.999 1.237 0.683 1.00 0.00 C ATOM 51 C ALA A 3 -10.941 1.086 1.773 1.00 0.00 C ATOM 52 O ALA A 3 -10.262 2.049 2.129 1.00 0.00 O ATOM 53 CB ALA A 3 -12.560 2.651 0.685 1.00 0.00 C ATOM 0 H ALA A 3 -13.943 0.654 1.217 1.00 0.00 H new ATOM 0 HA ALA A 3 -11.518 1.045 -0.276 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -11.746 3.366 0.564 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -13.266 2.763 -0.137 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -13.070 2.839 1.630 1.00 0.00 H new ATOM 59 N SER A 4 -10.803 -0.128 2.299 1.00 0.00 N ATOM 60 CA SER A 4 -9.826 -0.403 3.344 1.00 0.00 C ATOM 61 C SER A 4 -8.795 -1.420 2.866 1.00 0.00 C ATOM 62 O SER A 4 -8.209 -2.149 3.667 1.00 0.00 O ATOM 63 CB SER A 4 -10.527 -0.919 4.602 1.00 0.00 C ATOM 64 OG SER A 4 -11.455 0.032 5.094 1.00 0.00 O ATOM 0 H SER A 4 -11.357 -0.937 2.017 1.00 0.00 H new ATOM 0 HA SER A 4 -9.310 0.527 3.582 1.00 0.00 H new ATOM 0 HB2 SER A 4 -11.043 -1.853 4.378 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.786 -1.140 5.370 1.00 0.00 H new ATOM 0 HG SER A 4 -11.891 -0.322 5.897 1.00 0.00 H new ATOM 70 N LEU A 5 -8.581 -1.466 1.554 1.00 0.00 N ATOM 71 CA LEU A 5 -7.622 -2.396 0.969 1.00 0.00 C ATOM 72 C LEU A 5 -6.656 -1.676 0.032 1.00 0.00 C ATOM 73 O LEU A 5 -5.829 -2.309 -0.623 1.00 0.00 O ATOM 74 CB LEU A 5 -8.355 -3.506 0.210 1.00 0.00 C ATOM 75 CG LEU A 5 -9.276 -3.030 -0.916 1.00 0.00 C ATOM 76 CD1 LEU A 5 -8.530 -3.001 -2.241 1.00 0.00 C ATOM 77 CD2 LEU A 5 -10.502 -3.925 -1.015 1.00 0.00 C ATOM 0 H LEU A 5 -9.058 -0.871 0.877 1.00 0.00 H new ATOM 0 HA LEU A 5 -7.045 -2.837 1.782 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.614 -4.186 -0.211 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.947 -4.081 0.922 1.00 0.00 H new ATOM 0 HG LEU A 5 -9.605 -2.017 -0.685 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.201 -2.660 -3.029 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -7.682 -2.320 -2.166 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.171 -4.002 -2.478 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -11.146 -3.572 -1.821 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -10.190 -4.949 -1.222 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -11.050 -3.897 -0.073 1.00 0.00 H new ATOM 89 N TRP A 6 -6.767 -0.351 -0.030 1.00 0.00 N ATOM 90 CA TRP A 6 -5.898 0.443 -0.894 1.00 0.00 C ATOM 91 C TRP A 6 -4.910 1.269 -0.072 1.00 0.00 C ATOM 92 O TRP A 6 -3.785 1.516 -0.508 1.00 0.00 O ATOM 93 CB TRP A 6 -6.736 1.352 -1.806 1.00 0.00 C ATOM 94 CG TRP A 6 -7.102 2.673 -1.191 1.00 0.00 C ATOM 95 CD1 TRP A 6 -8.275 2.990 -0.567 1.00 0.00 C ATOM 96 CD2 TRP A 6 -6.292 3.856 -1.147 1.00 0.00 C ATOM 97 NE1 TRP A 6 -8.242 4.295 -0.136 1.00 0.00 N ATOM 98 CE2 TRP A 6 -7.036 4.847 -0.480 1.00 0.00 C ATOM 99 CE3 TRP A 6 -5.010 4.170 -1.606 1.00 0.00 C ATOM 100 CZ2 TRP A 6 -6.539 6.130 -0.262 1.00 0.00 C ATOM 101 CZ3 TRP A 6 -4.518 5.443 -1.388 1.00 0.00 C ATOM 102 CH2 TRP A 6 -5.281 6.409 -0.721 1.00 0.00 C ATOM 0 H TRP A 6 -7.445 0.192 0.504 1.00 0.00 H new ATOM 0 HA TRP A 6 -5.323 -0.242 -1.518 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.182 1.534 -2.727 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -7.650 0.827 -2.082 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -9.107 2.314 -0.432 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -8.994 4.775 0.360 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -4.414 3.431 -2.122 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -7.126 6.878 0.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.528 5.697 -1.738 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -4.868 7.395 -0.566 1.00 0.00 H new ATOM 113 N ASN A 7 -5.338 1.697 1.114 1.00 0.00 N ATOM 114 CA ASN A 7 -4.490 2.501 1.993 1.00 0.00 C ATOM 115 C ASN A 7 -3.165 1.801 2.265 1.00 0.00 C ATOM 116 O ASN A 7 -2.178 2.438 2.629 1.00 0.00 O ATOM 117 CB ASN A 7 -5.206 2.783 3.314 1.00 0.00 C ATOM 118 CG ASN A 7 -6.675 3.097 3.121 1.00 0.00 C ATOM 119 OD1 ASN A 7 -7.513 2.072 3.211 1.00 0.00 O flip ATOM 120 ND2 ASN A 7 -7.053 4.247 2.896 1.00 0.00 N flip ATOM 0 H ASN A 7 -6.266 1.501 1.489 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.286 3.445 1.488 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -5.106 1.918 3.970 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.721 3.621 3.815 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -6.373 5.005 2.835 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.046 4.442 2.770 1.00 0.00 H new ATOM 127 N TRP A 8 -3.153 0.487 2.083 1.00 0.00 N ATOM 128 CA TRP A 8 -1.954 -0.310 2.302 1.00 0.00 C ATOM 129 C TRP A 8 -1.371 -0.776 0.971 1.00 0.00 C ATOM 130 O TRP A 8 -0.164 -0.984 0.849 1.00 0.00 O ATOM 131 CB TRP A 8 -2.280 -1.509 3.197 1.00 0.00 C ATOM 132 CG TRP A 8 -2.491 -2.780 2.437 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.659 -3.232 1.902 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.497 -3.751 2.116 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.452 -4.437 1.272 1.00 0.00 N ATOM 136 CE2 TRP A 8 -2.129 -4.775 1.390 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.131 -3.850 2.376 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.436 -5.888 0.920 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.556 -4.949 1.911 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.095 -5.958 1.189 1.00 0.00 C ATOM 0 H TRP A 8 -3.965 -0.052 1.782 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.208 0.307 2.802 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.468 -1.652 3.910 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.177 -1.287 3.775 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.608 -2.720 1.963 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -4.166 -4.988 0.795 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.380 -3.078 2.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.937 -6.667 0.364 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.615 -5.035 2.106 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.472 -6.808 0.838 1.00 0.00 H new ATOM 151 N PHE A 9 -2.240 -0.937 -0.023 1.00 0.00 N ATOM 152 CA PHE A 9 -1.815 -1.376 -1.345 1.00 0.00 C ATOM 153 C PHE A 9 -0.823 -0.388 -1.945 1.00 0.00 C ATOM 154 O PHE A 9 0.019 -0.757 -2.764 1.00 0.00 O ATOM 155 CB PHE A 9 -3.025 -1.530 -2.268 1.00 0.00 C ATOM 156 CG PHE A 9 -2.920 -2.698 -3.206 1.00 0.00 C ATOM 157 CD1 PHE A 9 -2.119 -2.628 -4.335 1.00 0.00 C ATOM 158 CD2 PHE A 9 -3.621 -3.867 -2.958 1.00 0.00 C ATOM 159 CE1 PHE A 9 -2.020 -3.702 -5.199 1.00 0.00 C ATOM 160 CE2 PHE A 9 -3.527 -4.944 -3.818 1.00 0.00 C ATOM 161 CZ PHE A 9 -2.725 -4.862 -4.940 1.00 0.00 C ATOM 0 H PHE A 9 -3.242 -0.770 0.064 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.323 -2.343 -1.243 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.923 -1.642 -1.661 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.146 -0.617 -2.850 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.566 -1.724 -4.542 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.248 -3.937 -2.082 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.393 -3.635 -6.075 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.080 -5.849 -3.614 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.649 -5.703 -5.613 1.00 0.00 H new ATOM 171 N ASN A 10 -0.925 0.868 -1.524 1.00 0.00 N ATOM 172 CA ASN A 10 -0.032 1.910 -2.011 1.00 0.00 C ATOM 173 C ASN A 10 1.231 1.967 -1.163 1.00 0.00 C ATOM 174 O ASN A 10 2.241 2.540 -1.569 1.00 0.00 O ATOM 175 CB ASN A 10 -0.741 3.268 -2.005 1.00 0.00 C ATOM 176 CG ASN A 10 -0.359 4.125 -0.813 1.00 0.00 C ATOM 177 OD1 ASN A 10 0.328 5.137 -0.955 1.00 0.00 O ATOM 178 ND2 ASN A 10 -0.803 3.722 0.372 1.00 0.00 N ATOM 0 H ASN A 10 -1.617 1.188 -0.847 1.00 0.00 H new ATOM 0 HA ASN A 10 0.250 1.671 -3.036 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.500 3.803 -2.924 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.819 3.110 -2.002 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.577 4.258 1.210 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.370 2.877 0.444 1.00 0.00 H new ATOM 185 N ILE A 11 1.161 1.361 0.015 1.00 0.00 N ATOM 186 CA ILE A 11 2.294 1.330 0.932 1.00 0.00 C ATOM 187 C ILE A 11 3.366 0.368 0.438 1.00 0.00 C ATOM 188 O ILE A 11 4.558 0.609 0.618 1.00 0.00 O ATOM 189 CB ILE A 11 1.858 0.922 2.354 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.737 1.842 2.843 1.00 0.00 C ATOM 191 CG2 ILE A 11 3.046 0.965 3.307 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.296 1.571 4.267 1.00 0.00 C ATOM 0 H ILE A 11 0.329 0.883 0.359 1.00 0.00 H new ATOM 0 HA ILE A 11 2.704 2.339 0.968 1.00 0.00 H new ATOM 0 HB ILE A 11 1.481 -0.100 2.328 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.071 2.877 2.767 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.122 1.735 2.181 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.722 0.674 4.306 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.816 0.275 2.960 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.452 1.976 3.337 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.501 2.263 4.539 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.070 0.547 4.346 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.141 1.707 4.942 1.00 0.00 H new ATOM 204 N THR A 12 2.935 -0.720 -0.194 1.00 0.00 N ATOM 205 CA THR A 12 3.861 -1.715 -0.722 1.00 0.00 C ATOM 206 C THR A 12 4.639 -1.163 -1.912 1.00 0.00 C ATOM 207 O THR A 12 5.402 -1.883 -2.555 1.00 0.00 O ATOM 208 CB THR A 12 3.123 -2.992 -1.159 1.00 0.00 C ATOM 209 OG1 THR A 12 1.740 -2.704 -1.390 1.00 0.00 O ATOM 210 CG2 THR A 12 3.249 -4.081 -0.105 1.00 0.00 C ATOM 0 H THR A 12 1.950 -0.934 -0.353 1.00 0.00 H new ATOM 0 HA THR A 12 4.554 -1.960 0.083 1.00 0.00 H new ATOM 0 HB THR A 12 3.580 -3.349 -2.082 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.662 -1.946 -2.006 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.719 -4.973 -0.438 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.302 -4.320 0.047 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.817 -3.731 0.833 1.00 0.00 H new ATOM 218 N ASN A 13 4.438 0.119 -2.200 1.00 0.00 N ATOM 219 CA ASN A 13 5.120 0.771 -3.310 1.00 0.00 C ATOM 220 C ASN A 13 6.362 1.508 -2.822 1.00 0.00 C ATOM 221 O ASN A 13 7.453 1.325 -3.364 1.00 0.00 O ATOM 222 CB ASN A 13 4.176 1.745 -4.016 1.00 0.00 C ATOM 223 CG ASN A 13 3.989 1.406 -5.481 1.00 0.00 C ATOM 224 OD1 ASN A 13 4.683 1.939 -6.347 1.00 0.00 O ATOM 225 ND2 ASN A 13 3.047 0.514 -5.767 1.00 0.00 N ATOM 0 H ASN A 13 3.807 0.727 -1.678 1.00 0.00 H new ATOM 0 HA ASN A 13 5.429 0.003 -4.018 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.207 1.735 -3.517 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.570 2.758 -3.927 1.00 0.00 H new ATOM 0 HD21 ASN A 13 2.876 0.246 -6.736 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.495 0.097 -5.017 1.00 0.00 H new ATOM 232 N TRP A 14 6.197 2.336 -1.791 1.00 0.00 N ATOM 233 CA TRP A 14 7.320 3.086 -1.239 1.00 0.00 C ATOM 234 C TRP A 14 8.043 2.270 -0.174 1.00 0.00 C ATOM 235 O TRP A 14 9.272 2.256 -0.124 1.00 0.00 O ATOM 236 CB TRP A 14 6.869 4.431 -0.658 1.00 0.00 C ATOM 237 CG TRP A 14 5.547 4.395 0.050 1.00 0.00 C ATOM 238 CD1 TRP A 14 4.309 4.443 -0.522 1.00 0.00 C ATOM 239 CD2 TRP A 14 5.332 4.326 1.465 1.00 0.00 C ATOM 240 NE1 TRP A 14 3.339 4.403 0.448 1.00 0.00 N ATOM 241 CE2 TRP A 14 3.941 4.332 1.677 1.00 0.00 C ATOM 242 CE3 TRP A 14 6.180 4.257 2.573 1.00 0.00 C ATOM 243 CZ2 TRP A 14 3.383 4.274 2.952 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.625 4.198 3.837 1.00 0.00 C ATOM 245 CH2 TRP A 14 4.238 4.207 4.017 1.00 0.00 C ATOM 0 H TRP A 14 5.305 2.502 -1.326 1.00 0.00 H new ATOM 0 HA TRP A 14 8.010 3.288 -2.058 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.630 4.784 0.038 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.814 5.160 -1.466 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.120 4.504 -1.584 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.333 4.423 0.281 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.252 4.250 2.444 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.312 4.282 3.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 6.272 4.144 4.700 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.834 4.160 5.018 1.00 0.00 H new ATOM 256 N LEU A 15 7.277 1.581 0.668 1.00 0.00 N ATOM 257 CA LEU A 15 7.864 0.756 1.717 1.00 0.00 C ATOM 258 C LEU A 15 8.773 -0.301 1.098 1.00 0.00 C ATOM 259 O LEU A 15 9.858 -0.579 1.608 1.00 0.00 O ATOM 260 CB LEU A 15 6.764 0.107 2.572 1.00 0.00 C ATOM 261 CG LEU A 15 6.460 -1.360 2.264 1.00 0.00 C ATOM 262 CD1 LEU A 15 7.399 -2.275 3.033 1.00 0.00 C ATOM 263 CD2 LEU A 15 5.013 -1.690 2.596 1.00 0.00 C ATOM 0 H LEU A 15 6.257 1.578 0.644 1.00 0.00 H new ATOM 0 HA LEU A 15 8.465 1.388 2.371 1.00 0.00 H new ATOM 0 HB2 LEU A 15 7.051 0.187 3.621 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.847 0.682 2.448 1.00 0.00 H new ATOM 0 HG LEU A 15 6.615 -1.522 1.197 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.166 -3.314 2.800 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.429 -2.061 2.748 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.276 -2.107 4.103 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.818 -2.738 2.370 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.832 -1.508 3.655 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.351 -1.061 2.001 1.00 0.00 H new ATOM 275 N TRP A 16 8.324 -0.877 -0.014 1.00 0.00 N ATOM 276 CA TRP A 16 9.097 -1.892 -0.716 1.00 0.00 C ATOM 277 C TRP A 16 10.369 -1.279 -1.286 1.00 0.00 C ATOM 278 O TRP A 16 11.390 -1.951 -1.429 1.00 0.00 O ATOM 279 CB TRP A 16 8.264 -2.512 -1.838 1.00 0.00 C ATOM 280 CG TRP A 16 8.175 -4.004 -1.760 1.00 0.00 C ATOM 281 CD1 TRP A 16 8.699 -4.901 -2.644 1.00 0.00 C ATOM 282 CD2 TRP A 16 7.522 -4.774 -0.744 1.00 0.00 C ATOM 283 NE1 TRP A 16 8.415 -6.183 -2.238 1.00 0.00 N ATOM 284 CE2 TRP A 16 7.693 -6.131 -1.075 1.00 0.00 C ATOM 285 CE3 TRP A 16 6.811 -4.446 0.413 1.00 0.00 C ATOM 286 CZ2 TRP A 16 7.179 -7.159 -0.289 1.00 0.00 C ATOM 287 CZ3 TRP A 16 6.301 -5.467 1.193 1.00 0.00 C ATOM 288 CH2 TRP A 16 6.487 -6.809 0.839 1.00 0.00 C ATOM 0 H TRP A 16 7.427 -0.656 -0.447 1.00 0.00 H new ATOM 0 HA TRP A 16 9.368 -2.676 -0.009 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.258 -2.094 -1.807 1.00 0.00 H new ATOM 0 HB3 TRP A 16 8.696 -2.231 -2.798 1.00 0.00 H new ATOM 0 HD1 TRP A 16 9.255 -4.642 -3.533 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.696 -7.035 -2.724 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.663 -3.414 0.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.321 -8.195 -0.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.750 -5.226 2.090 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.076 -7.584 1.469 1.00 0.00 H new ATOM 299 N TYR A 17 10.295 0.011 -1.599 1.00 0.00 N ATOM 300 CA TYR A 17 11.433 0.739 -2.141 1.00 0.00 C ATOM 301 C TYR A 17 12.419 1.069 -1.023 1.00 0.00 C ATOM 302 O TYR A 17 13.605 1.297 -1.267 1.00 0.00 O ATOM 303 CB TYR A 17 10.947 2.015 -2.849 1.00 0.00 C ATOM 304 CG TYR A 17 11.758 3.258 -2.545 1.00 0.00 C ATOM 305 CD1 TYR A 17 12.892 3.569 -3.285 1.00 0.00 C ATOM 306 CD2 TYR A 17 11.387 4.121 -1.520 1.00 0.00 C ATOM 307 CE1 TYR A 17 13.633 4.704 -3.013 1.00 0.00 C ATOM 308 CE2 TYR A 17 12.122 5.257 -1.242 1.00 0.00 C ATOM 309 CZ TYR A 17 13.244 5.544 -1.990 1.00 0.00 C ATOM 310 OH TYR A 17 13.978 6.674 -1.716 1.00 0.00 O ATOM 0 H TYR A 17 9.453 0.575 -1.485 1.00 0.00 H new ATOM 0 HA TYR A 17 11.947 0.118 -2.874 1.00 0.00 H new ATOM 0 HB2 TYR A 17 10.960 1.844 -3.925 1.00 0.00 H new ATOM 0 HB3 TYR A 17 9.910 2.197 -2.568 1.00 0.00 H new ATOM 0 HD1 TYR A 17 13.200 2.913 -4.086 1.00 0.00 H new ATOM 0 HD2 TYR A 17 10.509 3.899 -0.931 1.00 0.00 H new ATOM 0 HE1 TYR A 17 14.512 4.932 -3.598 1.00 0.00 H new ATOM 0 HE2 TYR A 17 11.819 5.917 -0.443 1.00 0.00 H new ATOM 0 HH TYR A 17 13.569 7.156 -0.967 1.00 0.00 H new ATOM 320 N ILE A 18 11.913 1.083 0.207 1.00 0.00 N ATOM 321 CA ILE A 18 12.733 1.376 1.376 1.00 0.00 C ATOM 322 C ILE A 18 13.583 0.169 1.765 1.00 0.00 C ATOM 323 O ILE A 18 14.778 0.299 2.032 1.00 0.00 O ATOM 324 CB ILE A 18 11.860 1.789 2.580 1.00 0.00 C ATOM 325 CG1 ILE A 18 11.122 3.094 2.277 1.00 0.00 C ATOM 326 CG2 ILE A 18 12.709 1.934 3.835 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.820 3.247 3.036 1.00 0.00 C ATOM 0 H ILE A 18 10.933 0.894 0.419 1.00 0.00 H new ATOM 0 HA ILE A 18 13.388 2.206 1.109 1.00 0.00 H new ATOM 0 HB ILE A 18 11.123 1.006 2.757 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.774 3.934 2.518 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.917 3.146 1.208 1.00 0.00 H new ATOM 0 HG21 ILE A 18 12.074 2.226 4.672 1.00 0.00 H new ATOM 0 HG22 ILE A 18 13.192 0.983 4.060 1.00 0.00 H new ATOM 0 HG23 ILE A 18 13.470 2.698 3.673 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.353 4.195 2.770 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.150 2.428 2.777 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.019 3.228 4.107 1.00 0.00 H new ATOM 339 N LYS A 19 12.957 -1.004 1.797 1.00 0.00 N ATOM 340 CA LYS A 19 13.654 -2.233 2.156 1.00 0.00 C ATOM 341 C LYS A 19 14.337 -2.847 0.938 1.00 0.00 C ATOM 342 O LYS A 19 14.845 -3.982 1.059 1.00 0.00 O ATOM 343 CB LYS A 19 12.679 -3.238 2.775 1.00 0.00 C ATOM 344 CG LYS A 19 11.677 -3.815 1.786 1.00 0.00 C ATOM 345 CD LYS A 19 10.369 -4.182 2.473 1.00 0.00 C ATOM 346 CE LYS A 19 10.305 -5.665 2.814 1.00 0.00 C ATOM 347 NZ LYS A 19 11.662 -6.285 2.889 1.00 0.00 N ATOM 0 H LYS A 19 11.968 -1.128 1.579 1.00 0.00 H new ATOM 0 HA LYS A 19 14.420 -1.985 2.891 1.00 0.00 H new ATOM 0 HB2 LYS A 19 13.248 -4.055 3.219 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.136 -2.751 3.585 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.484 -3.089 0.996 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.101 -4.699 1.310 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.260 -3.595 3.385 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.532 -3.922 1.824 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.795 -5.795 3.768 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.711 -6.184 2.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.584 -7.243 3.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.073 -6.338 1.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.275 -5.706 3.498 1.00 0.00 H new HETATM 361 N NH2 A 20 13.825 -2.634 -0.268 1.00 0.00 N TER 364 NH2 A 20