USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 266 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 1 SER N :NH3+ 144:sc= 0.0512 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0497 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -84:sc= 0.181 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.01 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.131 X(o=-0.13,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -24.912 9.968 -4.985 1.00 10.00 N ATOM 2 CA SER A 1 -25.612 8.852 -5.693 1.00 10.00 C ATOM 3 C SER A 1 -24.835 7.538 -5.527 1.00 10.00 C ATOM 4 O SER A 1 -25.353 6.571 -5.003 1.00 10.00 O ATOM 5 CB SER A 1 -25.656 9.274 -7.165 1.00 10.00 C ATOM 6 OG SER A 1 -26.350 10.510 -7.279 1.00 10.00 O ATOM 0 H1 SER A 1 -25.018 10.846 -5.531 1.00 10.00 H new ATOM 0 H2 SER A 1 -25.328 10.095 -4.041 1.00 10.00 H new ATOM 0 H3 SER A 1 -23.902 9.739 -4.890 1.00 10.00 H new ATOM 0 HA SER A 1 -26.610 8.677 -5.292 1.00 10.00 H new ATOM 0 HB2 SER A 1 -24.644 9.375 -7.557 1.00 10.00 H new ATOM 0 HB3 SER A 1 -26.153 8.508 -7.760 1.00 10.00 H new ATOM 0 HG SER A 1 -26.378 10.784 -8.220 1.00 10.00 H new ATOM 14 N GLY A 2 -23.601 7.496 -5.970 1.00 10.00 N ATOM 15 CA GLY A 2 -22.795 6.244 -5.839 1.00 10.00 C ATOM 16 C GLY A 2 -21.930 6.310 -4.574 1.00 10.00 C ATOM 17 O GLY A 2 -21.929 7.296 -3.860 1.00 10.00 O ATOM 0 H GLY A 2 -23.118 8.276 -6.417 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -23.456 5.379 -5.793 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -22.162 6.115 -6.717 1.00 10.00 H new ATOM 21 N SER A 3 -21.192 5.262 -4.294 1.00 10.00 N ATOM 22 CA SER A 3 -20.322 5.253 -3.078 1.00 10.00 C ATOM 23 C SER A 3 -18.972 4.603 -3.402 1.00 10.00 C ATOM 24 O SER A 3 -18.872 3.398 -3.545 1.00 10.00 O ATOM 25 CB SER A 3 -21.089 4.423 -2.046 1.00 10.00 C ATOM 26 OG SER A 3 -20.821 4.928 -0.744 1.00 10.00 O ATOM 0 H SER A 3 -21.156 4.412 -4.857 1.00 10.00 H new ATOM 0 HA SER A 3 -20.110 6.258 -2.712 1.00 10.00 H new ATOM 0 HB2 SER A 3 -22.159 4.464 -2.252 1.00 10.00 H new ATOM 0 HB3 SER A 3 -20.792 3.376 -2.111 1.00 10.00 H new ATOM 0 HG SER A 3 -21.312 4.400 -0.081 1.00 10.00 H new ATOM 32 N TRP A 4 -17.935 5.392 -3.525 1.00 10.00 N ATOM 33 CA TRP A 4 -16.587 4.823 -3.844 1.00 10.00 C ATOM 34 C TRP A 4 -15.661 4.871 -2.619 1.00 10.00 C ATOM 35 O TRP A 4 -14.599 4.279 -2.624 1.00 10.00 O ATOM 36 CB TRP A 4 -16.038 5.705 -4.969 1.00 10.00 C ATOM 37 CG TRP A 4 -15.597 4.843 -6.109 1.00 10.00 C ATOM 38 CD1 TRP A 4 -16.425 4.152 -6.926 1.00 10.00 C ATOM 39 CD2 TRP A 4 -14.243 4.567 -6.571 1.00 10.00 C ATOM 40 NE1 TRP A 4 -15.665 3.469 -7.859 1.00 10.00 N ATOM 41 CE2 TRP A 4 -14.315 3.694 -7.682 1.00 10.00 C ATOM 42 CE3 TRP A 4 -12.972 4.985 -6.139 1.00 10.00 C ATOM 43 CZ2 TRP A 4 -13.168 3.252 -8.341 1.00 10.00 C ATOM 44 CZ3 TRP A 4 -11.815 4.542 -6.799 1.00 10.00 C ATOM 45 CH2 TRP A 4 -11.913 3.677 -7.898 1.00 10.00 C ATOM 0 H TRP A 4 -17.962 6.406 -3.419 1.00 10.00 H new ATOM 0 HA TRP A 4 -16.652 3.775 -4.137 1.00 10.00 H new ATOM 0 HB2 TRP A 4 -16.804 6.405 -5.303 1.00 10.00 H new ATOM 0 HB3 TRP A 4 -15.201 6.300 -4.604 1.00 10.00 H new ATOM 0 HD1 TRP A 4 -17.503 4.136 -6.861 1.00 10.00 H new ATOM 0 HE1 TRP A 4 -16.055 2.872 -8.588 1.00 10.00 H new ATOM 0 HE3 TRP A 4 -12.885 5.651 -5.294 1.00 10.00 H new ATOM 0 HZ2 TRP A 4 -13.249 2.586 -9.187 1.00 10.00 H new ATOM 0 HZ3 TRP A 4 -10.844 4.869 -6.458 1.00 10.00 H new ATOM 0 HH2 TRP A 4 -11.019 3.340 -8.402 1.00 10.00 H new ATOM 56 N LEU A 5 -16.050 5.561 -1.569 1.00 10.00 N ATOM 57 CA LEU A 5 -15.184 5.634 -0.348 1.00 10.00 C ATOM 58 C LEU A 5 -14.914 4.225 0.192 1.00 10.00 C ATOM 59 O LEU A 5 -13.786 3.869 0.478 1.00 10.00 O ATOM 60 CB LEU A 5 -15.977 6.462 0.671 1.00 10.00 C ATOM 61 CG LEU A 5 -15.479 7.914 0.677 1.00 10.00 C ATOM 62 CD1 LEU A 5 -14.007 7.956 1.098 1.00 10.00 C ATOM 63 CD2 LEU A 5 -15.624 8.518 -0.725 1.00 10.00 C ATOM 0 H LEU A 5 -16.929 6.075 -1.506 1.00 10.00 H new ATOM 0 HA LEU A 5 -14.215 6.086 -0.561 1.00 10.00 H new ATOM 0 HB2 LEU A 5 -17.039 6.435 0.425 1.00 10.00 H new ATOM 0 HB3 LEU A 5 -15.869 6.029 1.665 1.00 10.00 H new ATOM 0 HG LEU A 5 -16.075 8.491 1.384 1.00 10.00 H new ATOM 0 HD11 LEU A 5 -13.659 8.989 1.101 1.00 10.00 H new ATOM 0 HD12 LEU A 5 -13.902 7.535 2.098 1.00 10.00 H new ATOM 0 HD13 LEU A 5 -13.411 7.374 0.395 1.00 10.00 H new ATOM 0 HD21 LEU A 5 -15.269 9.549 -0.716 1.00 10.00 H new ATOM 0 HD22 LEU A 5 -15.034 7.938 -1.434 1.00 10.00 H new ATOM 0 HD23 LEU A 5 -16.672 8.498 -1.023 1.00 10.00 H new ATOM 75 N ARG A 6 -15.940 3.414 0.318 1.00 10.00 N ATOM 76 CA ARG A 6 -15.742 2.020 0.823 1.00 10.00 C ATOM 77 C ARG A 6 -14.801 1.255 -0.120 1.00 10.00 C ATOM 78 O ARG A 6 -13.996 0.453 0.312 1.00 10.00 O ATOM 79 CB ARG A 6 -17.137 1.387 0.828 1.00 10.00 C ATOM 80 CG ARG A 6 -17.113 0.092 1.649 1.00 10.00 C ATOM 81 CD ARG A 6 -17.836 0.312 2.984 1.00 10.00 C ATOM 82 NE ARG A 6 -16.890 1.110 3.818 1.00 10.00 N ATOM 83 CZ ARG A 6 -17.349 1.998 4.659 1.00 10.00 C ATOM 84 NH1 ARG A 6 -17.912 1.610 5.775 1.00 10.00 N ATOM 85 NH2 ARG A 6 -17.247 3.271 4.385 1.00 10.00 N ATOM 0 H ARG A 6 -16.904 3.659 0.093 1.00 10.00 H new ATOM 0 HA ARG A 6 -15.292 1.998 1.815 1.00 10.00 H new ATOM 0 HB2 ARG A 6 -17.862 2.083 1.250 1.00 10.00 H new ATOM 0 HB3 ARG A 6 -17.455 1.176 -0.193 1.00 10.00 H new ATOM 0 HG2 ARG A 6 -17.594 -0.712 1.092 1.00 10.00 H new ATOM 0 HG3 ARG A 6 -16.083 -0.217 1.829 1.00 10.00 H new ATOM 0 HD2 ARG A 6 -18.777 0.843 2.839 1.00 10.00 H new ATOM 0 HD3 ARG A 6 -18.077 -0.638 3.462 1.00 10.00 H new ATOM 0 HE ARG A 6 -15.885 0.962 3.731 1.00 10.00 H new ATOM 0 HH11 ARG A 6 -17.992 0.615 5.987 1.00 10.00 H new ATOM 0 HH12 ARG A 6 -18.271 2.302 6.433 1.00 10.00 H new ATOM 0 HH21 ARG A 6 -16.809 3.572 3.514 1.00 10.00 H new ATOM 0 HH22 ARG A 6 -17.605 3.964 5.042 1.00 10.00 H new ATOM 99 N ASP A 7 -14.894 1.514 -1.405 1.00 10.00 N ATOM 100 CA ASP A 7 -14.002 0.824 -2.386 1.00 10.00 C ATOM 101 C ASP A 7 -12.549 1.283 -2.191 1.00 10.00 C ATOM 102 O ASP A 7 -11.628 0.493 -2.272 1.00 10.00 O ATOM 103 CB ASP A 7 -14.523 1.244 -3.767 1.00 10.00 C ATOM 104 CG ASP A 7 -13.557 0.764 -4.854 1.00 10.00 C ATOM 105 OD1 ASP A 7 -13.362 -0.436 -4.959 1.00 10.00 O ATOM 106 OD2 ASP A 7 -13.029 1.604 -5.563 1.00 10.00 O ATOM 0 H ASP A 7 -15.553 2.176 -1.815 1.00 10.00 H new ATOM 0 HA ASP A 7 -14.012 -0.259 -2.264 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -15.514 0.822 -3.936 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -14.626 2.328 -3.812 1.00 10.00 H new ATOM 111 N ILE A 8 -12.341 2.554 -1.930 1.00 10.00 N ATOM 112 CA ILE A 8 -10.949 3.068 -1.721 1.00 10.00 C ATOM 113 C ILE A 8 -10.271 2.305 -0.573 1.00 10.00 C ATOM 114 O ILE A 8 -9.095 1.999 -0.639 1.00 10.00 O ATOM 115 CB ILE A 8 -11.108 4.556 -1.371 1.00 10.00 C ATOM 116 CG1 ILE A 8 -11.540 5.340 -2.620 1.00 10.00 C ATOM 117 CG2 ILE A 8 -9.778 5.116 -0.854 1.00 10.00 C ATOM 118 CD1 ILE A 8 -10.473 5.223 -3.714 1.00 10.00 C ATOM 0 H ILE A 8 -13.076 3.257 -1.853 1.00 10.00 H new ATOM 0 HA ILE A 8 -10.324 2.932 -2.604 1.00 10.00 H new ATOM 0 HB ILE A 8 -11.868 4.658 -0.596 1.00 10.00 H new ATOM 0 HG12 ILE A 8 -12.492 4.957 -2.988 1.00 10.00 H new ATOM 0 HG13 ILE A 8 -11.696 6.388 -2.364 1.00 10.00 H new ATOM 0 HG21 ILE A 8 -9.898 6.171 -0.608 1.00 10.00 H new ATOM 0 HG22 ILE A 8 -9.475 4.568 0.038 1.00 10.00 H new ATOM 0 HG23 ILE A 8 -9.014 5.008 -1.624 1.00 10.00 H new ATOM 0 HD11 ILE A 8 -10.791 5.783 -4.594 1.00 10.00 H new ATOM 0 HD12 ILE A 8 -9.530 5.628 -3.347 1.00 10.00 H new ATOM 0 HD13 ILE A 8 -10.338 4.175 -3.980 1.00 10.00 H new ATOM 130 N TRP A 9 -11.005 1.982 0.469 1.00 10.00 N ATOM 131 CA TRP A 9 -10.398 1.223 1.610 1.00 10.00 C ATOM 132 C TRP A 9 -9.794 -0.090 1.095 1.00 10.00 C ATOM 133 O TRP A 9 -8.697 -0.465 1.465 1.00 10.00 O ATOM 134 CB TRP A 9 -11.551 0.946 2.580 1.00 10.00 C ATOM 135 CG TRP A 9 -10.995 0.477 3.889 1.00 10.00 C ATOM 136 CD1 TRP A 9 -11.291 -0.703 4.480 1.00 10.00 C ATOM 137 CD2 TRP A 9 -10.054 1.154 4.772 1.00 10.00 C ATOM 138 NE1 TRP A 9 -10.591 -0.794 5.669 1.00 10.00 N ATOM 139 CE2 TRP A 9 -9.816 0.326 5.894 1.00 10.00 C ATOM 140 CE3 TRP A 9 -9.393 2.394 4.710 1.00 10.00 C ATOM 141 CZ2 TRP A 9 -8.951 0.713 6.918 1.00 10.00 C ATOM 142 CZ3 TRP A 9 -8.521 2.787 5.739 1.00 10.00 C ATOM 143 CH2 TRP A 9 -8.301 1.948 6.840 1.00 10.00 C ATOM 0 H TRP A 9 -11.993 2.210 0.577 1.00 10.00 H new ATOM 0 HA TRP A 9 -9.597 1.779 2.096 1.00 10.00 H new ATOM 0 HB2 TRP A 9 -12.143 1.849 2.726 1.00 10.00 H new ATOM 0 HB3 TRP A 9 -12.218 0.191 2.164 1.00 10.00 H new ATOM 0 HD1 TRP A 9 -11.964 -1.451 4.088 1.00 10.00 H new ATOM 0 HE1 TRP A 9 -10.641 -1.592 6.303 1.00 10.00 H new ATOM 0 HE3 TRP A 9 -9.557 3.048 3.866 1.00 10.00 H new ATOM 0 HZ2 TRP A 9 -8.785 0.063 7.765 1.00 10.00 H new ATOM 0 HZ3 TRP A 9 -8.017 3.741 5.681 1.00 10.00 H new ATOM 0 HH2 TRP A 9 -7.629 2.256 7.628 1.00 10.00 H new ATOM 154 N ASP A 10 -10.498 -0.776 0.226 1.00 10.00 N ATOM 155 CA ASP A 10 -9.961 -2.051 -0.341 1.00 10.00 C ATOM 156 C ASP A 10 -8.749 -1.741 -1.230 1.00 10.00 C ATOM 157 O ASP A 10 -7.771 -2.464 -1.234 1.00 10.00 O ATOM 158 CB ASP A 10 -11.109 -2.637 -1.166 1.00 10.00 C ATOM 159 CG ASP A 10 -10.699 -4.002 -1.725 1.00 10.00 C ATOM 160 OD1 ASP A 10 -10.738 -4.963 -0.974 1.00 10.00 O ATOM 161 OD2 ASP A 10 -10.358 -4.062 -2.894 1.00 10.00 O ATOM 0 H ASP A 10 -11.421 -0.507 -0.114 1.00 10.00 H new ATOM 0 HA ASP A 10 -9.629 -2.749 0.427 1.00 10.00 H new ATOM 0 HB2 ASP A 10 -12.000 -2.740 -0.546 1.00 10.00 H new ATOM 0 HB3 ASP A 10 -11.365 -1.961 -1.982 1.00 10.00 H new ATOM 166 N TRP A 11 -8.805 -0.656 -1.967 1.00 10.00 N ATOM 167 CA TRP A 11 -7.655 -0.275 -2.844 1.00 10.00 C ATOM 168 C TRP A 11 -6.429 0.055 -1.979 1.00 10.00 C ATOM 169 O TRP A 11 -5.309 -0.256 -2.337 1.00 10.00 O ATOM 170 CB TRP A 11 -8.130 0.962 -3.613 1.00 10.00 C ATOM 171 CG TRP A 11 -7.098 1.353 -4.623 1.00 10.00 C ATOM 172 CD1 TRP A 11 -6.979 0.819 -5.859 1.00 10.00 C ATOM 173 CD2 TRP A 11 -6.041 2.349 -4.503 1.00 10.00 C ATOM 174 NE1 TRP A 11 -5.917 1.423 -6.506 1.00 10.00 N ATOM 175 CE2 TRP A 11 -5.307 2.373 -5.711 1.00 10.00 C ATOM 176 CE3 TRP A 11 -5.654 3.224 -3.473 1.00 10.00 C ATOM 177 CZ2 TRP A 11 -4.225 3.235 -5.892 1.00 10.00 C ATOM 178 CZ3 TRP A 11 -4.566 4.094 -3.651 1.00 10.00 C ATOM 179 CH2 TRP A 11 -3.853 4.099 -4.858 1.00 10.00 C ATOM 0 H TRP A 11 -9.600 -0.018 -1.998 1.00 10.00 H new ATOM 0 HA TRP A 11 -7.361 -1.077 -3.521 1.00 10.00 H new ATOM 0 HB2 TRP A 11 -9.078 0.752 -4.109 1.00 10.00 H new ATOM 0 HB3 TRP A 11 -8.307 1.786 -2.922 1.00 10.00 H new ATOM 0 HD1 TRP A 11 -7.610 0.047 -6.273 1.00 10.00 H new ATOM 0 HE1 TRP A 11 -5.620 1.195 -7.455 1.00 10.00 H new ATOM 0 HE3 TRP A 11 -6.197 3.227 -2.539 1.00 10.00 H new ATOM 0 HZ2 TRP A 11 -3.679 3.235 -6.824 1.00 10.00 H new ATOM 0 HZ3 TRP A 11 -4.277 4.763 -2.854 1.00 10.00 H new ATOM 0 HH2 TRP A 11 -3.017 4.770 -4.989 1.00 10.00 H new ATOM 190 N ILE A 12 -6.636 0.667 -0.836 1.00 10.00 N ATOM 191 CA ILE A 12 -5.482 0.995 0.061 1.00 10.00 C ATOM 192 C ILE A 12 -4.811 -0.309 0.520 1.00 10.00 C ATOM 193 O ILE A 12 -3.604 -0.382 0.652 1.00 10.00 O ATOM 194 CB ILE A 12 -6.088 1.751 1.253 1.00 10.00 C ATOM 195 CG1 ILE A 12 -6.503 3.158 0.809 1.00 10.00 C ATOM 196 CG2 ILE A 12 -5.056 1.863 2.380 1.00 10.00 C ATOM 197 CD1 ILE A 12 -7.542 3.718 1.784 1.00 10.00 C ATOM 0 H ILE A 12 -7.551 0.952 -0.487 1.00 10.00 H new ATOM 0 HA ILE A 12 -4.721 1.596 -0.436 1.00 10.00 H new ATOM 0 HB ILE A 12 -6.960 1.205 1.614 1.00 10.00 H new ATOM 0 HG12 ILE A 12 -5.631 3.812 0.775 1.00 10.00 H new ATOM 0 HG13 ILE A 12 -6.916 3.125 -0.199 1.00 10.00 H new ATOM 0 HG21 ILE A 12 -5.493 2.400 3.222 1.00 10.00 H new ATOM 0 HG22 ILE A 12 -4.759 0.865 2.702 1.00 10.00 H new ATOM 0 HG23 ILE A 12 -4.181 2.404 2.020 1.00 10.00 H new ATOM 0 HD11 ILE A 12 -7.836 4.719 1.467 1.00 10.00 H new ATOM 0 HD12 ILE A 12 -8.418 3.069 1.795 1.00 10.00 H new ATOM 0 HD13 ILE A 12 -7.113 3.766 2.785 1.00 10.00 H new ATOM 209 N CYS A 13 -5.591 -1.341 0.746 1.00 10.00 N ATOM 210 CA CYS A 13 -5.010 -2.650 1.177 1.00 10.00 C ATOM 211 C CYS A 13 -4.248 -3.294 0.010 1.00 10.00 C ATOM 212 O CYS A 13 -3.246 -3.954 0.207 1.00 10.00 O ATOM 213 CB CYS A 13 -6.212 -3.509 1.577 1.00 10.00 C ATOM 214 SG CYS A 13 -5.634 -4.992 2.439 1.00 10.00 S ATOM 0 H CYS A 13 -6.606 -1.331 0.650 1.00 10.00 H new ATOM 0 HA CYS A 13 -4.302 -2.540 1.999 1.00 10.00 H new ATOM 0 HB2 CYS A 13 -6.882 -2.939 2.221 1.00 10.00 H new ATOM 0 HB3 CYS A 13 -6.783 -3.789 0.692 1.00 10.00 H new ATOM 0 HG CYS A 13 -6.655 -5.721 2.781 1.00 10.00 H new ATOM 220 N GLU A 14 -4.708 -3.092 -1.205 1.00 10.00 N ATOM 221 CA GLU A 14 -4.003 -3.679 -2.387 1.00 10.00 C ATOM 222 C GLU A 14 -2.642 -3.000 -2.577 1.00 10.00 C ATOM 223 O GLU A 14 -1.666 -3.631 -2.937 1.00 10.00 O ATOM 224 CB GLU A 14 -4.916 -3.395 -3.585 1.00 10.00 C ATOM 225 CG GLU A 14 -5.250 -4.708 -4.303 1.00 10.00 C ATOM 226 CD GLU A 14 -4.113 -5.077 -5.261 1.00 10.00 C ATOM 227 OE1 GLU A 14 -3.105 -5.582 -4.790 1.00 10.00 O ATOM 228 OE2 GLU A 14 -4.268 -4.851 -6.450 1.00 10.00 O ATOM 0 H GLU A 14 -5.541 -2.546 -1.426 1.00 10.00 H new ATOM 0 HA GLU A 14 -3.816 -4.746 -2.266 1.00 10.00 H new ATOM 0 HB2 GLU A 14 -5.832 -2.910 -3.249 1.00 10.00 H new ATOM 0 HB3 GLU A 14 -4.425 -2.707 -4.274 1.00 10.00 H new ATOM 0 HG2 GLU A 14 -5.397 -5.505 -3.574 1.00 10.00 H new ATOM 0 HG3 GLU A 14 -6.184 -4.604 -4.855 1.00 10.00 H new ATOM 235 N VAL A 15 -2.577 -1.720 -2.325 1.00 10.00 N ATOM 236 CA VAL A 15 -1.287 -0.974 -2.472 1.00 10.00 C ATOM 237 C VAL A 15 -0.394 -1.203 -1.238 1.00 10.00 C ATOM 238 O VAL A 15 0.803 -0.988 -1.283 1.00 10.00 O ATOM 239 CB VAL A 15 -1.686 0.506 -2.582 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.435 1.367 -2.785 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.628 0.705 -3.774 1.00 10.00 C ATOM 0 H VAL A 15 -3.368 -1.152 -2.021 1.00 10.00 H new ATOM 0 HA VAL A 15 -0.719 -1.306 -3.341 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.191 0.803 -1.663 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -0.723 2.415 -2.862 1.00 10.00 H new ATOM 0 HG12 VAL A 15 0.237 1.237 -1.937 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.072 1.062 -3.700 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.907 1.756 -3.846 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -2.124 0.400 -4.691 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.524 0.101 -3.634 1.00 10.00 H new ATOM 251 N LEU A 16 -0.973 -1.633 -0.137 1.00 10.00 N ATOM 252 CA LEU A 16 -0.174 -1.874 1.108 1.00 10.00 C ATOM 253 C LEU A 16 1.003 -2.823 0.832 1.00 10.00 C ATOM 254 O LEU A 16 2.096 -2.619 1.327 1.00 10.00 O ATOM 255 CB LEU A 16 -1.162 -2.509 2.093 1.00 10.00 C ATOM 256 CG LEU A 16 -0.574 -2.484 3.507 1.00 10.00 C ATOM 257 CD1 LEU A 16 -0.748 -1.088 4.110 1.00 10.00 C ATOM 258 CD2 LEU A 16 -1.304 -3.508 4.378 1.00 10.00 C ATOM 0 H LEU A 16 -1.970 -1.828 -0.049 1.00 10.00 H new ATOM 0 HA LEU A 16 0.261 -0.953 1.497 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.108 -1.968 2.073 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.376 -3.536 1.796 1.00 10.00 H new ATOM 0 HG LEU A 16 0.487 -2.730 3.463 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -0.329 -1.072 5.116 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -0.230 -0.357 3.489 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -1.809 -0.840 4.154 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -0.887 -3.492 5.385 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -2.364 -3.260 4.420 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -1.181 -4.503 3.950 1.00 10.00 H new ATOM 270 N SER A 17 0.792 -3.852 0.044 1.00 10.00 N ATOM 271 CA SER A 17 1.905 -4.806 -0.268 1.00 10.00 C ATOM 272 C SER A 17 3.057 -4.062 -0.960 1.00 10.00 C ATOM 273 O SER A 17 4.215 -4.257 -0.637 1.00 10.00 O ATOM 274 CB SER A 17 1.295 -5.855 -1.204 1.00 10.00 C ATOM 275 OG SER A 17 0.730 -5.207 -2.338 1.00 10.00 O ATOM 0 H SER A 17 -0.102 -4.072 -0.396 1.00 10.00 H new ATOM 0 HA SER A 17 2.317 -5.266 0.631 1.00 10.00 H new ATOM 0 HB2 SER A 17 2.060 -6.564 -1.521 1.00 10.00 H new ATOM 0 HB3 SER A 17 0.529 -6.425 -0.679 1.00 10.00 H new ATOM 0 HG SER A 17 -0.178 -4.907 -2.124 1.00 10.00 H new ATOM 281 N ASP A 18 2.741 -3.198 -1.898 1.00 10.00 N ATOM 282 CA ASP A 18 3.809 -2.422 -2.602 1.00 10.00 C ATOM 283 C ASP A 18 4.469 -1.446 -1.623 1.00 10.00 C ATOM 284 O ASP A 18 5.673 -1.280 -1.624 1.00 10.00 O ATOM 285 CB ASP A 18 3.087 -1.664 -3.723 1.00 10.00 C ATOM 286 CG ASP A 18 4.068 -0.717 -4.422 1.00 10.00 C ATOM 287 OD1 ASP A 18 5.044 -1.203 -4.970 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.825 0.479 -4.398 1.00 10.00 O ATOM 0 H ASP A 18 1.789 -2.998 -2.205 1.00 10.00 H new ATOM 0 HA ASP A 18 4.597 -3.063 -2.998 1.00 10.00 H new ATOM 0 HB2 ASP A 18 2.672 -2.369 -4.443 1.00 10.00 H new ATOM 0 HB3 ASP A 18 2.251 -1.098 -3.312 1.00 10.00 H new ATOM 293 N PHE A 19 3.690 -0.816 -0.773 1.00 10.00 N ATOM 294 CA PHE A 19 4.273 0.131 0.226 1.00 10.00 C ATOM 295 C PHE A 19 5.307 -0.608 1.083 1.00 10.00 C ATOM 296 O PHE A 19 6.331 -0.061 1.450 1.00 10.00 O ATOM 297 CB PHE A 19 3.090 0.592 1.084 1.00 10.00 C ATOM 298 CG PHE A 19 2.927 2.088 0.958 1.00 10.00 C ATOM 299 CD1 PHE A 19 2.209 2.626 -0.117 1.00 10.00 C ATOM 300 CD2 PHE A 19 3.493 2.937 1.917 1.00 10.00 C ATOM 301 CE1 PHE A 19 2.059 4.012 -0.234 1.00 10.00 C ATOM 302 CE2 PHE A 19 3.341 4.325 1.799 1.00 10.00 C ATOM 303 CZ PHE A 19 2.623 4.862 0.724 1.00 10.00 C ATOM 0 H PHE A 19 2.676 -0.919 -0.730 1.00 10.00 H new ATOM 0 HA PHE A 19 4.779 0.976 -0.241 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.178 0.088 0.765 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.256 0.320 2.127 1.00 10.00 H new ATOM 0 HD1 PHE A 19 1.771 1.971 -0.856 1.00 10.00 H new ATOM 0 HD2 PHE A 19 4.046 2.522 2.747 1.00 10.00 H new ATOM 0 HE1 PHE A 19 1.507 4.427 -1.065 1.00 10.00 H new ATOM 0 HE2 PHE A 19 3.778 4.981 2.538 1.00 10.00 H new ATOM 0 HZ PHE A 19 2.504 5.932 0.634 1.00 10.00 H new ATOM 313 N LYS A 20 5.049 -1.862 1.382 1.00 10.00 N ATOM 314 CA LYS A 20 6.013 -2.666 2.190 1.00 10.00 C ATOM 315 C LYS A 20 7.345 -2.777 1.435 1.00 10.00 C ATOM 316 O LYS A 20 8.407 -2.636 2.010 1.00 10.00 O ATOM 317 CB LYS A 20 5.354 -4.043 2.339 1.00 10.00 C ATOM 318 CG LYS A 20 6.218 -4.941 3.230 1.00 10.00 C ATOM 319 CD LYS A 20 6.990 -5.939 2.362 1.00 10.00 C ATOM 320 CE LYS A 20 6.031 -7.002 1.812 1.00 10.00 C ATOM 321 NZ LYS A 20 6.828 -8.261 1.765 1.00 10.00 N ATOM 0 H LYS A 20 4.206 -2.362 1.097 1.00 10.00 H new ATOM 0 HA LYS A 20 6.228 -2.219 3.160 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.360 -3.935 2.772 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.227 -4.503 1.359 1.00 10.00 H new ATOM 0 HG2 LYS A 20 6.914 -4.334 3.809 1.00 10.00 H new ATOM 0 HG3 LYS A 20 5.590 -5.474 3.943 1.00 10.00 H new ATOM 0 HD2 LYS A 20 7.479 -5.417 1.539 1.00 10.00 H new ATOM 0 HD3 LYS A 20 7.775 -6.414 2.950 1.00 10.00 H new ATOM 0 HE2 LYS A 20 5.157 -7.113 2.453 1.00 10.00 H new ATOM 0 HE3 LYS A 20 5.667 -6.729 0.821 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 6.236 -9.033 1.398 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 7.650 -8.129 1.141 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 7.155 -8.501 2.723 1.00 10.00 H new ATOM 335 N THR A 21 7.290 -3.009 0.143 1.00 10.00 N ATOM 336 CA THR A 21 8.552 -3.106 -0.657 1.00 10.00 C ATOM 337 C THR A 21 9.134 -1.702 -0.857 1.00 10.00 C ATOM 338 O THR A 21 10.330 -1.502 -0.779 1.00 10.00 O ATOM 339 CB THR A 21 8.143 -3.722 -2.004 1.00 10.00 C ATOM 340 OG1 THR A 21 7.193 -4.761 -1.791 1.00 10.00 O ATOM 341 CG2 THR A 21 9.376 -4.300 -2.701 1.00 10.00 C ATOM 0 H THR A 21 6.429 -3.135 -0.389 1.00 10.00 H new ATOM 0 HA THR A 21 9.313 -3.711 -0.164 1.00 10.00 H new ATOM 0 HB THR A 21 7.699 -2.947 -2.629 1.00 10.00 H new ATOM 0 HG1 THR A 21 6.934 -5.149 -2.653 1.00 10.00 H new ATOM 0 HG21 THR A 21 9.083 -4.736 -3.656 1.00 10.00 H new ATOM 0 HG22 THR A 21 10.103 -3.506 -2.872 1.00 10.00 H new ATOM 0 HG23 THR A 21 9.822 -5.070 -2.072 1.00 10.00 H new ATOM 349 N TRP A 22 8.284 -0.729 -1.094 1.00 10.00 N ATOM 350 CA TRP A 22 8.763 0.675 -1.278 1.00 10.00 C ATOM 351 C TRP A 22 9.539 1.118 -0.035 1.00 10.00 C ATOM 352 O TRP A 22 10.632 1.644 -0.126 1.00 10.00 O ATOM 353 CB TRP A 22 7.488 1.508 -1.434 1.00 10.00 C ATOM 354 CG TRP A 22 7.806 2.795 -2.125 1.00 10.00 C ATOM 355 CD1 TRP A 22 7.842 2.972 -3.466 1.00 10.00 C ATOM 356 CD2 TRP A 22 8.131 4.086 -1.533 1.00 10.00 C ATOM 357 NE1 TRP A 22 8.170 4.289 -3.734 1.00 10.00 N ATOM 358 CE2 TRP A 22 8.358 5.016 -2.575 1.00 10.00 C ATOM 359 CE3 TRP A 22 8.250 4.535 -0.205 1.00 10.00 C ATOM 360 CZ2 TRP A 22 8.691 6.345 -2.310 1.00 10.00 C ATOM 361 CZ3 TRP A 22 8.585 5.872 0.066 1.00 10.00 C ATOM 362 CH2 TRP A 22 8.806 6.774 -0.984 1.00 10.00 C ATOM 0 H TRP A 22 7.274 -0.851 -1.168 1.00 10.00 H new ATOM 0 HA TRP A 22 9.428 0.784 -2.135 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.746 0.951 -2.006 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.051 1.708 -0.456 1.00 10.00 H new ATOM 0 HD1 TRP A 22 7.647 2.210 -4.206 1.00 10.00 H new ATOM 0 HE1 TRP A 22 8.262 4.676 -4.673 1.00 10.00 H new ATOM 0 HE3 TRP A 22 8.083 3.848 0.611 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 8.859 7.037 -3.122 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 8.673 6.207 1.089 1.00 10.00 H new ATOM 0 HH2 TRP A 22 9.065 7.800 -0.769 1.00 10.00 H new ATOM 373 N LEU A 23 8.969 0.900 1.125 1.00 10.00 N ATOM 374 CA LEU A 23 9.655 1.294 2.396 1.00 10.00 C ATOM 375 C LEU A 23 10.936 0.471 2.595 1.00 10.00 C ATOM 376 O LEU A 23 11.918 0.967 3.114 1.00 10.00 O ATOM 377 CB LEU A 23 8.646 0.994 3.511 1.00 10.00 C ATOM 378 CG LEU A 23 7.695 2.182 3.680 1.00 10.00 C ATOM 379 CD1 LEU A 23 6.464 1.745 4.476 1.00 10.00 C ATOM 380 CD2 LEU A 23 8.411 3.308 4.433 1.00 10.00 C ATOM 0 H LEU A 23 8.055 0.465 1.247 1.00 10.00 H new ATOM 0 HA LEU A 23 9.952 2.343 2.388 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.080 0.094 3.270 1.00 10.00 H new ATOM 0 HB3 LEU A 23 9.170 0.800 4.447 1.00 10.00 H new ATOM 0 HG LEU A 23 7.386 2.538 2.697 1.00 10.00 H new ATOM 0 HD11 LEU A 23 5.788 2.592 4.595 1.00 10.00 H new ATOM 0 HD12 LEU A 23 5.951 0.944 3.943 1.00 10.00 H new ATOM 0 HD13 LEU A 23 6.774 1.387 5.458 1.00 10.00 H new ATOM 0 HD21 LEU A 23 7.734 4.154 4.553 1.00 10.00 H new ATOM 0 HD22 LEU A 23 8.721 2.949 5.414 1.00 10.00 H new ATOM 0 HD23 LEU A 23 9.288 3.623 3.868 1.00 10.00 H new ATOM 392 N LYS A 24 10.939 -0.779 2.185 1.00 10.00 N ATOM 393 CA LYS A 24 12.167 -1.623 2.351 1.00 10.00 C ATOM 394 C LYS A 24 13.337 -1.020 1.560 1.00 10.00 C ATOM 395 O LYS A 24 14.447 -0.938 2.050 1.00 10.00 O ATOM 396 CB LYS A 24 11.796 -3.002 1.792 1.00 10.00 C ATOM 397 CG LYS A 24 11.502 -3.967 2.945 1.00 10.00 C ATOM 398 CD LYS A 24 12.299 -5.260 2.749 1.00 10.00 C ATOM 399 CE LYS A 24 12.159 -6.145 3.994 1.00 10.00 C ATOM 400 NZ LYS A 24 13.034 -7.325 3.736 1.00 10.00 N ATOM 0 H LYS A 24 10.147 -1.248 1.745 1.00 10.00 H new ATOM 0 HA LYS A 24 12.482 -1.682 3.393 1.00 10.00 H new ATOM 0 HB2 LYS A 24 10.924 -2.919 1.144 1.00 10.00 H new ATOM 0 HB3 LYS A 24 12.612 -3.388 1.181 1.00 10.00 H new ATOM 0 HG2 LYS A 24 11.767 -3.505 3.896 1.00 10.00 H new ATOM 0 HG3 LYS A 24 10.435 -4.188 2.985 1.00 10.00 H new ATOM 0 HD2 LYS A 24 11.937 -5.792 1.870 1.00 10.00 H new ATOM 0 HD3 LYS A 24 13.349 -5.028 2.571 1.00 10.00 H new ATOM 0 HE2 LYS A 24 12.471 -5.613 4.893 1.00 10.00 H new ATOM 0 HE3 LYS A 24 11.123 -6.449 4.147 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 12.988 -7.975 4.547 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 12.709 -7.817 2.879 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 14.015 -7.007 3.602 1.00 10.00 H new ATOM 414 N ALA A 25 13.089 -0.595 0.344 1.00 10.00 N ATOM 415 CA ALA A 25 14.181 0.011 -0.482 1.00 10.00 C ATOM 416 C ALA A 25 14.594 1.374 0.093 1.00 10.00 C ATOM 417 O ALA A 25 15.747 1.757 0.029 1.00 10.00 O ATOM 418 CB ALA A 25 13.580 0.180 -1.879 1.00 10.00 C ATOM 0 H ALA A 25 12.178 -0.642 -0.112 1.00 10.00 H new ATOM 0 HA ALA A 25 15.076 -0.611 -0.496 1.00 10.00 H new ATOM 0 HB1 ALA A 25 14.323 0.620 -2.544 1.00 10.00 H new ATOM 0 HB2 ALA A 25 13.279 -0.794 -2.266 1.00 10.00 H new ATOM 0 HB3 ALA A 25 12.710 0.834 -1.824 1.00 10.00 H new ATOM 424 N LYS A 26 13.661 2.103 0.656 1.00 10.00 N ATOM 425 CA LYS A 26 13.996 3.442 1.241 1.00 10.00 C ATOM 426 C LYS A 26 14.788 3.291 2.552 1.00 10.00 C ATOM 427 O LYS A 26 15.375 4.241 3.036 1.00 10.00 O ATOM 428 CB LYS A 26 12.645 4.113 1.504 1.00 10.00 C ATOM 429 CG LYS A 26 12.179 4.850 0.244 1.00 10.00 C ATOM 430 CD LYS A 26 12.917 6.188 0.126 1.00 10.00 C ATOM 431 CE LYS A 26 12.132 7.278 0.864 1.00 10.00 C ATOM 432 NZ LYS A 26 13.022 8.475 0.858 1.00 10.00 N ATOM 0 H LYS A 26 12.682 1.830 0.736 1.00 10.00 H new ATOM 0 HA LYS A 26 14.623 4.029 0.569 1.00 10.00 H new ATOM 0 HB2 LYS A 26 11.907 3.365 1.793 1.00 10.00 H new ATOM 0 HB3 LYS A 26 12.732 4.813 2.335 1.00 10.00 H new ATOM 0 HG2 LYS A 26 12.370 4.239 -0.638 1.00 10.00 H new ATOM 0 HG3 LYS A 26 11.103 5.020 0.287 1.00 10.00 H new ATOM 0 HD2 LYS A 26 13.919 6.100 0.546 1.00 10.00 H new ATOM 0 HD3 LYS A 26 13.034 6.458 -0.923 1.00 10.00 H new ATOM 0 HE2 LYS A 26 11.186 7.488 0.365 1.00 10.00 H new ATOM 0 HE3 LYS A 26 11.893 6.970 1.882 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 12.549 9.262 1.347 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 13.912 8.248 1.346 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 13.227 8.751 -0.124 1.00 10.00 H new ATOM 446 N LEU A 27 14.811 2.111 3.130 1.00 10.00 N ATOM 447 CA LEU A 27 15.565 1.911 4.406 1.00 10.00 C ATOM 448 C LEU A 27 17.016 1.483 4.121 1.00 10.00 C ATOM 449 O LEU A 27 17.586 0.679 4.836 1.00 10.00 O ATOM 450 CB LEU A 27 14.806 0.799 5.140 1.00 10.00 C ATOM 451 CG LEU A 27 14.253 1.339 6.462 1.00 10.00 C ATOM 452 CD1 LEU A 27 12.808 1.802 6.263 1.00 10.00 C ATOM 453 CD2 LEU A 27 14.293 0.233 7.519 1.00 10.00 C ATOM 0 H LEU A 27 14.340 1.280 2.772 1.00 10.00 H new ATOM 0 HA LEU A 27 15.625 2.826 4.995 1.00 10.00 H new ATOM 0 HB2 LEU A 27 13.991 0.429 4.518 1.00 10.00 H new ATOM 0 HB3 LEU A 27 15.470 -0.044 5.330 1.00 10.00 H new ATOM 0 HG LEU A 27 14.860 2.182 6.792 1.00 10.00 H new ATOM 0 HD11 LEU A 27 12.416 2.186 7.205 1.00 10.00 H new ATOM 0 HD12 LEU A 27 12.779 2.589 5.510 1.00 10.00 H new ATOM 0 HD13 LEU A 27 12.199 0.961 5.932 1.00 10.00 H new ATOM 0 HD21 LEU A 27 13.900 0.615 8.461 1.00 10.00 H new ATOM 0 HD22 LEU A 27 13.686 -0.609 7.187 1.00 10.00 H new ATOM 0 HD23 LEU A 27 15.322 -0.096 7.663 1.00 10.00 H new ATOM 465 N MET A 28 17.619 2.021 3.088 1.00 10.00 N ATOM 466 CA MET A 28 19.030 1.654 2.761 1.00 10.00 C ATOM 467 C MET A 28 19.955 2.852 3.021 1.00 10.00 C ATOM 468 O MET A 28 19.853 3.865 2.355 1.00 10.00 O ATOM 469 CB MET A 28 19.013 1.295 1.272 1.00 10.00 C ATOM 470 CG MET A 28 20.290 0.531 0.914 1.00 10.00 C ATOM 471 SD MET A 28 20.278 0.129 -0.851 1.00 10.00 S ATOM 472 CE MET A 28 21.166 1.598 -1.428 1.00 10.00 C ATOM 0 H MET A 28 17.193 2.700 2.457 1.00 10.00 H new ATOM 0 HA MET A 28 19.398 0.829 3.370 1.00 10.00 H new ATOM 0 HB2 MET A 28 18.137 0.687 1.044 1.00 10.00 H new ATOM 0 HB3 MET A 28 18.938 2.201 0.670 1.00 10.00 H new ATOM 0 HG2 MET A 28 21.166 1.133 1.155 1.00 10.00 H new ATOM 0 HG3 MET A 28 20.358 -0.382 1.505 1.00 10.00 H new ATOM 0 HE1 MET A 28 21.273 1.556 -2.512 1.00 10.00 H new ATOM 0 HE2 MET A 28 20.607 2.492 -1.153 1.00 10.00 H new ATOM 0 HE3 MET A 28 22.153 1.631 -0.967 1.00 10.00 H new ATOM 482 N PRO A 29 20.830 2.698 3.989 1.00 10.00 N ATOM 483 CA PRO A 29 21.781 3.788 4.339 1.00 10.00 C ATOM 484 C PRO A 29 22.866 3.945 3.267 1.00 10.00 C ATOM 485 O PRO A 29 22.937 3.184 2.319 1.00 10.00 O ATOM 486 CB PRO A 29 22.389 3.326 5.659 1.00 10.00 C ATOM 487 CG PRO A 29 22.241 1.837 5.658 1.00 10.00 C ATOM 488 CD PRO A 29 21.016 1.513 4.839 1.00 10.00 C ATOM 0 HA PRO A 29 21.294 4.760 4.411 1.00 10.00 H new ATOM 0 HB2 PRO A 29 23.437 3.618 5.734 1.00 10.00 H new ATOM 0 HB3 PRO A 29 21.872 3.773 6.508 1.00 10.00 H new ATOM 0 HG2 PRO A 29 23.125 1.362 5.233 1.00 10.00 H new ATOM 0 HG3 PRO A 29 22.135 1.460 6.675 1.00 10.00 H new ATOM 0 HD2 PRO A 29 21.162 0.613 4.242 1.00 10.00 H new ATOM 0 HD3 PRO A 29 20.147 1.337 5.473 1.00 10.00 H new ATOM 496 N GLN A 30 23.711 4.932 3.419 1.00 10.00 N ATOM 497 CA GLN A 30 24.801 5.157 2.419 1.00 10.00 C ATOM 498 C GLN A 30 26.113 4.533 2.909 1.00 10.00 C ATOM 499 O GLN A 30 26.777 3.825 2.176 1.00 10.00 O ATOM 500 CB GLN A 30 24.935 6.680 2.308 1.00 10.00 C ATOM 501 CG GLN A 30 25.105 7.076 0.838 1.00 10.00 C ATOM 502 CD GLN A 30 23.796 6.828 0.085 1.00 10.00 C ATOM 503 OE1 GLN A 30 23.710 5.925 -0.723 1.00 10.00 O ATOM 504 NE2 GLN A 30 22.764 7.592 0.319 1.00 10.00 N ATOM 0 H GLN A 30 23.694 5.594 4.194 1.00 10.00 H new ATOM 0 HA GLN A 30 24.575 4.698 1.456 1.00 10.00 H new ATOM 0 HB2 GLN A 30 24.052 7.164 2.726 1.00 10.00 H new ATOM 0 HB3 GLN A 30 25.791 7.023 2.889 1.00 10.00 H new ATOM 0 HG2 GLN A 30 25.385 8.127 0.764 1.00 10.00 H new ATOM 0 HG3 GLN A 30 25.911 6.498 0.386 1.00 10.00 H new ATOM 0 HE21 GLN A 30 22.834 8.351 0.997 1.00 10.00 H new ATOM 0 HE22 GLN A 30 21.887 7.430 -0.176 1.00 10.00 H new ATOM 513 N LEU A 31 26.485 4.796 4.144 1.00 10.00 N ATOM 514 CA LEU A 31 27.757 4.231 4.709 1.00 10.00 C ATOM 515 C LEU A 31 28.965 4.612 3.831 1.00 10.00 C ATOM 516 O LEU A 31 29.939 3.873 3.836 1.00 10.00 O ATOM 517 CB LEU A 31 27.548 2.709 4.735 1.00 10.00 C ATOM 518 CG LEU A 31 26.480 2.352 5.774 1.00 10.00 C ATOM 519 CD1 LEU A 31 25.758 1.073 5.345 1.00 10.00 C ATOM 520 CD2 LEU A 31 27.146 2.127 7.135 1.00 10.00 C ATOM 521 OXT LEU A 31 28.900 5.642 3.178 1.00 10.00 O ATOM 0 H LEU A 31 25.957 5.383 4.789 1.00 10.00 H new ATOM 0 HA LEU A 31 27.970 4.624 5.703 1.00 10.00 H new ATOM 0 HB2 LEU A 31 27.242 2.357 3.750 1.00 10.00 H new ATOM 0 HB3 LEU A 31 28.485 2.208 4.976 1.00 10.00 H new ATOM 0 HG LEU A 31 25.762 3.168 5.850 1.00 10.00 H new ATOM 0 HD11 LEU A 31 24.998 0.819 6.084 1.00 10.00 H new ATOM 0 HD12 LEU A 31 25.284 1.230 4.376 1.00 10.00 H new ATOM 0 HD13 LEU A 31 26.477 0.257 5.269 1.00 10.00 H new ATOM 0 HD21 LEU A 31 26.386 1.873 7.874 1.00 10.00 H new ATOM 0 HD22 LEU A 31 27.865 1.311 7.058 1.00 10.00 H new ATOM 0 HD23 LEU A 31 27.662 3.037 7.443 1.00 10.00 H new TER 533 LEU A 31