USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 318 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 LEU N :NH3+ -134:sc= 0.247 (180deg=-0.301) USER MOD Single : A 5 CYS SG : rot 53:sc= 0.0537 USER MOD Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0.0744 K(o=0.074,f=-7.8!) USER MOD Single : A 11 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0234) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 0.019 25.757 -18.017 1.00 19.69 N ATOM 2 CA LEU A 1 -0.199 24.524 -18.795 1.00 18.63 C ATOM 3 C LEU A 1 0.959 23.585 -18.469 1.00 17.27 C ATOM 4 O LEU A 1 1.695 23.900 -17.536 1.00 17.40 O ATOM 5 CB LEU A 1 -0.327 24.813 -20.300 1.00 18.80 C ATOM 6 CG LEU A 1 -1.414 25.849 -20.643 1.00 19.91 C ATOM 7 CD1 LEU A 1 -1.444 26.057 -22.161 1.00 20.09 C ATOM 8 CD2 LEU A 1 -2.804 25.409 -20.166 1.00 20.63 C ATOM 0 H1 LEU A 1 -0.871 26.041 -17.560 1.00 19.69 H new ATOM 0 H2 LEU A 1 0.742 25.585 -17.290 1.00 19.69 H new ATOM 0 H3 LEU A 1 0.340 26.516 -18.652 1.00 19.69 H new ATOM 0 HA LEU A 1 -1.144 24.054 -18.523 1.00 18.63 H new ATOM 0 HB2 LEU A 1 0.633 25.169 -20.675 1.00 18.80 H new ATOM 0 HB3 LEU A 1 -0.548 23.882 -20.822 1.00 18.80 H new ATOM 0 HG LEU A 1 -1.166 26.777 -20.128 1.00 19.91 H new ATOM 0 HD11 LEU A 1 -2.211 26.789 -22.413 1.00 20.09 H new ATOM 0 HD12 LEU A 1 -0.473 26.419 -22.498 1.00 20.09 H new ATOM 0 HD13 LEU A 1 -1.670 25.111 -22.653 1.00 20.09 H new ATOM 0 HD21 LEU A 1 -3.537 26.171 -20.430 1.00 20.63 H new ATOM 0 HD22 LEU A 1 -3.071 24.467 -20.644 1.00 20.63 H new ATOM 0 HD23 LEU A 1 -2.792 25.276 -19.084 1.00 20.63 H new ATOM 22 N ARG A 2 1.116 22.469 -19.185 1.00 16.21 N ATOM 23 CA ARG A 2 2.175 21.499 -18.951 1.00 15.01 C ATOM 24 C ARG A 2 2.501 20.839 -20.288 1.00 13.73 C ATOM 25 O ARG A 2 1.588 20.397 -20.981 1.00 13.79 O ATOM 26 CB ARG A 2 1.693 20.472 -17.916 1.00 15.59 C ATOM 27 CG ARG A 2 2.736 19.383 -17.630 1.00 15.23 C ATOM 28 CD ARG A 2 2.243 18.476 -16.497 1.00 16.10 C ATOM 29 NE ARG A 2 3.223 17.418 -16.204 1.00 15.79 N ATOM 30 CZ ARG A 2 3.338 16.777 -15.030 1.00 16.36 C ATOM 31 NH1 ARG A 2 2.424 16.957 -14.072 1.00 17.25 N ATOM 32 NH2 ARG A 2 4.372 15.965 -14.816 1.00 16.30 N ATOM 0 H ARG A 2 0.498 22.215 -19.955 1.00 16.21 H new ATOM 0 HA ARG A 2 3.075 21.971 -18.557 1.00 15.01 H new ATOM 0 HB2 ARG A 2 1.447 20.987 -16.987 1.00 15.59 H new ATOM 0 HB3 ARG A 2 0.775 20.005 -18.274 1.00 15.59 H new ATOM 0 HG2 ARG A 2 2.915 18.793 -18.529 1.00 15.23 H new ATOM 0 HG3 ARG A 2 3.686 19.840 -17.355 1.00 15.23 H new ATOM 0 HD2 ARG A 2 2.066 19.071 -15.601 1.00 16.10 H new ATOM 0 HD3 ARG A 2 1.290 18.027 -16.775 1.00 16.10 H new ATOM 0 HE ARG A 2 3.865 17.151 -16.951 1.00 15.79 H new ATOM 0 HH11 ARG A 2 1.635 17.583 -14.231 1.00 17.25 H new ATOM 0 HH12 ARG A 2 2.515 16.468 -13.182 1.00 17.25 H new ATOM 0 HH21 ARG A 2 5.074 15.831 -15.543 1.00 16.30 H new ATOM 0 HH22 ARG A 2 4.461 15.477 -13.925 1.00 16.30 H new ATOM 46 N ILE A 3 3.781 20.790 -20.658 1.00 12.92 N ATOM 47 CA ILE A 3 4.222 20.131 -21.872 1.00 12.11 C ATOM 48 C ILE A 3 4.164 18.609 -21.682 1.00 10.77 C ATOM 49 O ILE A 3 4.439 18.123 -20.581 1.00 10.07 O ATOM 50 CB ILE A 3 5.630 20.621 -22.263 1.00 12.06 C ATOM 51 CG1 ILE A 3 6.804 20.094 -21.411 1.00 11.67 C ATOM 52 CG2 ILE A 3 5.673 22.151 -22.396 1.00 13.15 C ATOM 53 CD1 ILE A 3 6.786 20.463 -19.924 1.00 12.00 C ATOM 0 H ILE A 3 4.538 21.210 -20.118 1.00 12.92 H new ATOM 0 HA ILE A 3 3.556 20.386 -22.696 1.00 12.11 H new ATOM 0 HB ILE A 3 5.799 20.165 -23.238 1.00 12.06 H new ATOM 0 HG12 ILE A 3 6.825 19.007 -21.493 1.00 11.67 H new ATOM 0 HG13 ILE A 3 7.733 20.464 -21.844 1.00 11.67 H new ATOM 0 HG21 ILE A 3 6.680 22.464 -22.673 1.00 13.15 H new ATOM 0 HG22 ILE A 3 4.970 22.469 -23.166 1.00 13.15 H new ATOM 0 HG23 ILE A 3 5.400 22.607 -21.444 1.00 13.15 H new ATOM 0 HD11 ILE A 3 7.660 20.036 -19.433 1.00 12.00 H new ATOM 0 HD12 ILE A 3 6.804 21.548 -19.818 1.00 12.00 H new ATOM 0 HD13 ILE A 3 5.881 20.068 -19.462 1.00 12.00 H new ATOM 65 N PRO A 4 3.835 17.831 -22.726 1.00 10.81 N ATOM 66 CA PRO A 4 3.786 16.377 -22.654 1.00 10.04 C ATOM 67 C PRO A 4 5.210 15.803 -22.698 1.00 8.95 C ATOM 68 O PRO A 4 5.562 15.057 -23.607 1.00 9.35 O ATOM 69 CB PRO A 4 2.939 15.962 -23.863 1.00 11.14 C ATOM 70 CG PRO A 4 3.289 17.031 -24.899 1.00 12.06 C ATOM 71 CD PRO A 4 3.432 18.292 -24.047 1.00 12.11 C ATOM 0 HA PRO A 4 3.350 15.999 -21.729 1.00 10.04 H new ATOM 0 HB2 PRO A 4 3.193 14.961 -24.212 1.00 11.14 H new ATOM 0 HB3 PRO A 4 1.874 15.957 -23.629 1.00 11.14 H new ATOM 0 HG2 PRO A 4 4.211 16.794 -25.429 1.00 12.06 H new ATOM 0 HG3 PRO A 4 2.507 17.137 -25.651 1.00 12.06 H new ATOM 0 HD2 PRO A 4 4.176 18.968 -24.470 1.00 12.11 H new ATOM 0 HD3 PRO A 4 2.492 18.842 -24.000 1.00 12.11 H new ATOM 79 N CYS A 5 6.042 16.171 -21.721 1.00 7.94 N ATOM 80 CA CYS A 5 7.457 15.816 -21.658 1.00 7.30 C ATOM 81 C CYS A 5 7.974 16.218 -20.276 1.00 5.94 C ATOM 82 O CYS A 5 8.871 17.044 -20.132 1.00 5.96 O ATOM 83 CB CYS A 5 8.242 16.476 -22.815 1.00 8.30 C ATOM 84 SG CYS A 5 8.685 15.233 -24.054 1.00 9.74 S ATOM 0 H CYS A 5 5.739 16.740 -20.931 1.00 7.94 H new ATOM 0 HA CYS A 5 7.599 14.743 -21.787 1.00 7.30 H new ATOM 0 HB2 CYS A 5 7.639 17.259 -23.274 1.00 8.30 H new ATOM 0 HB3 CYS A 5 9.143 16.953 -22.428 1.00 8.30 H new ATOM 0 HG CYS A 5 7.619 14.582 -24.416 1.00 9.74 H new ATOM 90 N CYS A 6 7.360 15.656 -19.231 1.00 5.30 N ATOM 91 CA CYS A 6 7.702 15.973 -17.849 1.00 4.45 C ATOM 92 C CYS A 6 7.203 14.867 -16.913 1.00 3.72 C ATOM 93 O CYS A 6 6.009 14.845 -16.610 1.00 3.87 O ATOM 94 CB CYS A 6 7.070 17.311 -17.453 1.00 5.51 C ATOM 95 SG CYS A 6 7.438 17.602 -15.706 1.00 5.77 S ATOM 0 H CYS A 6 6.612 14.969 -19.323 1.00 5.30 H new ATOM 0 HA CYS A 6 8.786 16.046 -17.762 1.00 4.45 H new ATOM 0 HB2 CYS A 6 7.469 18.118 -18.067 1.00 5.51 H new ATOM 0 HB3 CYS A 6 5.993 17.288 -17.618 1.00 5.51 H new ATOM 0 HG CYS A 6 6.917 18.734 -15.335 1.00 5.77 H new ATOM 101 N PRO A 7 8.069 13.953 -16.440 1.00 3.27 N ATOM 102 CA PRO A 7 7.686 12.887 -15.519 1.00 2.90 C ATOM 103 C PRO A 7 7.648 13.360 -14.058 1.00 2.46 C ATOM 104 O PRO A 7 7.261 12.595 -13.170 1.00 2.94 O ATOM 105 CB PRO A 7 8.753 11.808 -15.716 1.00 3.23 C ATOM 106 CG PRO A 7 10.006 12.629 -16.019 1.00 3.47 C ATOM 107 CD PRO A 7 9.463 13.806 -16.833 1.00 3.57 C ATOM 0 HA PRO A 7 6.678 12.528 -15.726 1.00 2.90 H new ATOM 0 HB2 PRO A 7 8.877 11.193 -14.825 1.00 3.23 H new ATOM 0 HB3 PRO A 7 8.502 11.134 -16.535 1.00 3.23 H new ATOM 0 HG2 PRO A 7 10.499 12.964 -15.106 1.00 3.47 H new ATOM 0 HG3 PRO A 7 10.739 12.052 -16.584 1.00 3.47 H new ATOM 0 HD2 PRO A 7 10.025 14.717 -16.626 1.00 3.57 H new ATOM 0 HD3 PRO A 7 9.549 13.614 -17.903 1.00 3.57 H new ATOM 115 N VAL A 8 8.060 14.604 -13.782 1.00 2.01 N ATOM 116 CA VAL A 8 8.066 15.127 -12.423 1.00 1.72 C ATOM 117 C VAL A 8 6.632 15.107 -11.890 1.00 1.57 C ATOM 118 O VAL A 8 5.667 15.124 -12.655 1.00 2.63 O ATOM 119 CB VAL A 8 8.688 16.533 -12.351 1.00 2.21 C ATOM 120 CG1 VAL A 8 8.984 16.957 -10.905 1.00 2.86 C ATOM 121 CG2 VAL A 8 10.003 16.624 -13.141 1.00 3.29 C ATOM 0 H VAL A 8 8.392 15.262 -14.487 1.00 2.01 H new ATOM 0 HA VAL A 8 8.693 14.495 -11.795 1.00 1.72 H new ATOM 0 HB VAL A 8 7.945 17.199 -12.790 1.00 2.21 H new ATOM 0 HG11 VAL A 8 9.422 17.955 -10.901 1.00 2.86 H new ATOM 0 HG12 VAL A 8 8.057 16.965 -10.331 1.00 2.86 H new ATOM 0 HG13 VAL A 8 9.683 16.252 -10.455 1.00 2.86 H new ATOM 0 HG21 VAL A 8 10.406 17.634 -13.062 1.00 3.29 H new ATOM 0 HG22 VAL A 8 10.722 15.913 -12.733 1.00 3.29 H new ATOM 0 HG23 VAL A 8 9.815 16.389 -14.189 1.00 3.29 H new ATOM 131 N ASN A 9 6.506 15.013 -10.568 1.00 1.11 N ATOM 132 CA ASN A 9 5.294 14.700 -9.812 1.00 0.90 C ATOM 133 C ASN A 9 4.659 13.335 -10.135 1.00 0.70 C ATOM 134 O ASN A 9 4.374 12.576 -9.211 1.00 0.92 O ATOM 135 CB ASN A 9 4.306 15.872 -9.680 1.00 1.13 C ATOM 136 CG ASN A 9 3.781 16.445 -10.991 1.00 2.16 C ATOM 137 OD1 ASN A 9 2.983 15.825 -11.687 1.00 3.65 O ATOM 138 ND2 ASN A 9 4.213 17.654 -11.346 1.00 3.12 N ATOM 0 H ASN A 9 7.305 15.164 -9.952 1.00 1.11 H new ATOM 0 HA ASN A 9 5.653 14.558 -8.793 1.00 0.90 H new ATOM 0 HB2 ASN A 9 3.456 15.541 -9.083 1.00 1.13 H new ATOM 0 HB3 ASN A 9 4.793 16.673 -9.124 1.00 1.13 H new ATOM 0 HD21 ASN A 9 3.880 18.081 -12.211 1.00 3.12 H new ATOM 0 HD22 ASN A 9 4.877 18.153 -10.753 1.00 3.12 H new ATOM 145 N LEU A 10 4.509 12.965 -11.408 1.00 0.66 N ATOM 146 CA LEU A 10 4.011 11.656 -11.827 1.00 0.67 C ATOM 147 C LEU A 10 4.881 10.542 -11.244 1.00 0.55 C ATOM 148 O LEU A 10 4.366 9.516 -10.803 1.00 0.51 O ATOM 149 CB LEU A 10 3.961 11.569 -13.362 1.00 0.96 C ATOM 150 CG LEU A 10 2.595 11.964 -13.948 1.00 1.96 C ATOM 151 CD1 LEU A 10 2.133 13.349 -13.488 1.00 3.87 C ATOM 152 CD2 LEU A 10 2.686 11.947 -15.478 1.00 2.66 C ATOM 0 H LEU A 10 4.735 13.579 -12.190 1.00 0.66 H new ATOM 0 HA LEU A 10 2.998 11.529 -11.446 1.00 0.67 H new ATOM 0 HB2 LEU A 10 4.730 12.218 -13.781 1.00 0.96 H new ATOM 0 HB3 LEU A 10 4.200 10.551 -13.670 1.00 0.96 H new ATOM 0 HG LEU A 10 1.862 11.241 -13.589 1.00 1.96 H new ATOM 0 HD11 LEU A 10 1.164 13.575 -13.932 1.00 3.87 H new ATOM 0 HD12 LEU A 10 2.046 13.361 -12.402 1.00 3.87 H new ATOM 0 HD13 LEU A 10 2.860 14.098 -13.802 1.00 3.87 H new ATOM 0 HD21 LEU A 10 1.722 12.226 -15.903 1.00 2.66 H new ATOM 0 HD22 LEU A 10 3.446 12.657 -15.805 1.00 2.66 H new ATOM 0 HD23 LEU A 10 2.955 10.946 -15.815 1.00 2.66 H new ATOM 164 N LYS A 11 6.201 10.749 -11.201 1.00 0.56 N ATOM 165 CA LYS A 11 7.105 9.755 -10.637 1.00 0.56 C ATOM 166 C LYS A 11 6.686 9.482 -9.189 1.00 0.43 C ATOM 167 O LYS A 11 6.476 8.335 -8.794 1.00 0.49 O ATOM 168 CB LYS A 11 8.565 10.231 -10.759 1.00 0.69 C ATOM 169 CG LYS A 11 9.598 9.094 -10.854 1.00 1.54 C ATOM 170 CD LYS A 11 9.689 8.231 -9.584 1.00 2.53 C ATOM 171 CE LYS A 11 10.781 7.152 -9.661 1.00 3.13 C ATOM 172 NZ LYS A 11 12.150 7.709 -9.727 1.00 3.14 N ATOM 0 H LYS A 11 6.660 11.591 -11.549 1.00 0.56 H new ATOM 0 HA LYS A 11 7.043 8.817 -11.189 1.00 0.56 H new ATOM 0 HB2 LYS A 11 8.656 10.863 -11.642 1.00 0.69 H new ATOM 0 HB3 LYS A 11 8.805 10.853 -9.896 1.00 0.69 H new ATOM 0 HG2 LYS A 11 9.344 8.454 -11.699 1.00 1.54 H new ATOM 0 HG3 LYS A 11 10.578 9.523 -11.062 1.00 1.54 H new ATOM 0 HD2 LYS A 11 9.885 8.876 -8.728 1.00 2.53 H new ATOM 0 HD3 LYS A 11 8.726 7.752 -9.409 1.00 2.53 H new ATOM 0 HE2 LYS A 11 10.702 6.502 -8.789 1.00 3.13 H new ATOM 0 HE3 LYS A 11 10.606 6.530 -10.539 1.00 3.13 H new ATOM 0 HZ1 LYS A 11 12.842 6.934 -9.692 1.00 3.14 H new ATOM 0 HZ2 LYS A 11 12.267 8.238 -10.615 1.00 3.14 H new ATOM 0 HZ3 LYS A 11 12.304 8.348 -8.921 1.00 3.14 H new ATOM 186 N ARG A 12 6.526 10.544 -8.394 1.00 0.40 N ATOM 187 CA ARG A 12 6.137 10.358 -7.005 1.00 0.44 C ATOM 188 C ARG A 12 4.692 9.883 -6.869 1.00 0.30 C ATOM 189 O ARG A 12 4.362 9.223 -5.892 1.00 0.36 O ATOM 190 CB ARG A 12 6.482 11.534 -6.081 1.00 0.83 C ATOM 191 CG ARG A 12 5.584 12.763 -6.256 1.00 1.41 C ATOM 192 CD ARG A 12 5.719 13.738 -5.076 1.00 1.97 C ATOM 193 NE ARG A 12 5.336 13.126 -3.789 1.00 2.87 N ATOM 194 CZ ARG A 12 4.084 12.832 -3.395 1.00 3.92 C ATOM 195 NH1 ARG A 12 3.048 13.119 -4.190 1.00 4.55 N ATOM 196 NH2 ARG A 12 3.875 12.251 -2.208 1.00 5.15 N ATOM 0 H ARG A 12 6.657 11.513 -8.683 1.00 0.40 H new ATOM 0 HA ARG A 12 6.768 9.548 -6.638 1.00 0.44 H new ATOM 0 HB2 ARG A 12 6.419 11.198 -5.046 1.00 0.83 H new ATOM 0 HB3 ARG A 12 7.517 11.827 -6.258 1.00 0.83 H new ATOM 0 HG2 ARG A 12 5.844 13.275 -7.183 1.00 1.41 H new ATOM 0 HG3 ARG A 12 4.546 12.445 -6.348 1.00 1.41 H new ATOM 0 HD2 ARG A 12 6.749 14.089 -5.015 1.00 1.97 H new ATOM 0 HD3 ARG A 12 5.095 14.613 -5.259 1.00 1.97 H new ATOM 0 HE ARG A 12 6.090 12.906 -3.138 1.00 2.87 H new ATOM 0 HH11 ARG A 12 3.207 13.561 -5.095 1.00 4.55 H new ATOM 0 HH12 ARG A 12 2.099 12.896 -3.891 1.00 4.55 H new ATOM 0 HH21 ARG A 12 4.665 12.031 -1.602 1.00 5.15 H new ATOM 0 HH22 ARG A 12 2.925 12.028 -1.909 1.00 5.15 H new ATOM 210 N LEU A 13 3.835 10.185 -7.844 1.00 0.27 N ATOM 211 CA LEU A 13 2.501 9.604 -7.927 1.00 0.31 C ATOM 212 C LEU A 13 2.643 8.077 -7.974 1.00 0.28 C ATOM 213 O LEU A 13 2.034 7.366 -7.178 1.00 0.32 O ATOM 214 CB LEU A 13 1.746 10.189 -9.126 1.00 0.42 C ATOM 215 CG LEU A 13 0.213 10.179 -9.019 1.00 0.92 C ATOM 216 CD1 LEU A 13 -0.364 10.904 -10.241 1.00 2.13 C ATOM 217 CD2 LEU A 13 -0.367 8.762 -8.956 1.00 1.56 C ATOM 0 H LEU A 13 4.049 10.839 -8.597 1.00 0.27 H new ATOM 0 HA LEU A 13 1.903 9.853 -7.050 1.00 0.31 H new ATOM 0 HB2 LEU A 13 2.075 11.218 -9.272 1.00 0.42 H new ATOM 0 HB3 LEU A 13 2.033 9.633 -10.019 1.00 0.42 H new ATOM 0 HG LEU A 13 -0.060 10.680 -8.090 1.00 0.92 H new ATOM 0 HD11 LEU A 13 -1.452 10.907 -10.182 1.00 2.13 H new ATOM 0 HD12 LEU A 13 0.001 11.931 -10.261 1.00 2.13 H new ATOM 0 HD13 LEU A 13 -0.051 10.390 -11.150 1.00 2.13 H new ATOM 0 HD21 LEU A 13 -1.453 8.816 -8.881 1.00 1.56 H new ATOM 0 HD22 LEU A 13 -0.092 8.216 -9.859 1.00 1.56 H new ATOM 0 HD23 LEU A 13 0.031 8.244 -8.083 1.00 1.56 H new ATOM 229 N LEU A 14 3.506 7.569 -8.858 1.00 0.28 N ATOM 230 CA LEU A 14 3.791 6.145 -8.941 1.00 0.36 C ATOM 231 C LEU A 14 4.271 5.616 -7.582 1.00 0.30 C ATOM 232 O LEU A 14 3.775 4.605 -7.085 1.00 0.34 O ATOM 233 CB LEU A 14 4.796 5.880 -10.078 1.00 0.47 C ATOM 234 CG LEU A 14 4.693 4.504 -10.762 1.00 0.67 C ATOM 235 CD1 LEU A 14 4.808 3.327 -9.790 1.00 1.98 C ATOM 236 CD2 LEU A 14 3.415 4.370 -11.600 1.00 2.71 C ATOM 0 H LEU A 14 4.022 8.136 -9.531 1.00 0.28 H new ATOM 0 HA LEU A 14 2.880 5.597 -9.183 1.00 0.36 H new ATOM 0 HB2 LEU A 14 4.668 6.652 -10.837 1.00 0.47 H new ATOM 0 HB3 LEU A 14 5.804 5.991 -9.678 1.00 0.47 H new ATOM 0 HG LEU A 14 5.555 4.458 -11.427 1.00 0.67 H new ATOM 0 HD11 LEU A 14 4.727 2.390 -10.342 1.00 1.98 H new ATOM 0 HD12 LEU A 14 5.772 3.367 -9.283 1.00 1.98 H new ATOM 0 HD13 LEU A 14 4.007 3.385 -9.053 1.00 1.98 H new ATOM 0 HD21 LEU A 14 3.385 3.384 -12.063 1.00 2.71 H new ATOM 0 HD22 LEU A 14 2.544 4.495 -10.957 1.00 2.71 H new ATOM 0 HD23 LEU A 14 3.407 5.136 -12.376 1.00 2.71 H new ATOM 248 N VAL A 15 5.194 6.333 -6.935 1.00 0.24 N ATOM 249 CA VAL A 15 5.626 5.970 -5.585 1.00 0.27 C ATOM 250 C VAL A 15 4.421 5.897 -4.633 1.00 0.24 C ATOM 251 O VAL A 15 4.277 4.923 -3.897 1.00 0.27 O ATOM 252 CB VAL A 15 6.733 6.906 -5.064 1.00 0.34 C ATOM 253 CG1 VAL A 15 7.152 6.527 -3.637 1.00 0.51 C ATOM 254 CG2 VAL A 15 7.978 6.833 -5.958 1.00 0.42 C ATOM 0 H VAL A 15 5.652 7.159 -7.320 1.00 0.24 H new ATOM 0 HA VAL A 15 6.070 4.975 -5.628 1.00 0.27 H new ATOM 0 HB VAL A 15 6.323 7.916 -5.074 1.00 0.34 H new ATOM 0 HG11 VAL A 15 7.935 7.205 -3.295 1.00 0.51 H new ATOM 0 HG12 VAL A 15 6.291 6.603 -2.973 1.00 0.51 H new ATOM 0 HG13 VAL A 15 7.528 5.504 -3.628 1.00 0.51 H new ATOM 0 HG21 VAL A 15 8.745 7.503 -5.569 1.00 0.42 H new ATOM 0 HG22 VAL A 15 8.359 5.812 -5.968 1.00 0.42 H new ATOM 0 HG23 VAL A 15 7.715 7.132 -6.973 1.00 0.42 H new ATOM 264 N VAL A 16 3.537 6.898 -4.647 1.00 0.24 N ATOM 265 CA VAL A 16 2.332 6.888 -3.829 1.00 0.30 C ATOM 266 C VAL A 16 1.511 5.632 -4.127 1.00 0.31 C ATOM 267 O VAL A 16 1.094 4.960 -3.191 1.00 0.34 O ATOM 268 CB VAL A 16 1.535 8.199 -3.981 1.00 0.35 C ATOM 269 CG1 VAL A 16 0.138 8.098 -3.351 1.00 0.47 C ATOM 270 CG2 VAL A 16 2.278 9.355 -3.297 1.00 0.42 C ATOM 0 H VAL A 16 3.640 7.732 -5.225 1.00 0.24 H new ATOM 0 HA VAL A 16 2.611 6.843 -2.776 1.00 0.30 H new ATOM 0 HB VAL A 16 1.433 8.382 -5.051 1.00 0.35 H new ATOM 0 HG11 VAL A 16 -0.389 9.043 -3.481 1.00 0.47 H new ATOM 0 HG12 VAL A 16 -0.423 7.300 -3.837 1.00 0.47 H new ATOM 0 HG13 VAL A 16 0.233 7.879 -2.288 1.00 0.47 H new ATOM 0 HG21 VAL A 16 1.704 10.275 -3.412 1.00 0.42 H new ATOM 0 HG22 VAL A 16 2.399 9.133 -2.237 1.00 0.42 H new ATOM 0 HG23 VAL A 16 3.259 9.479 -3.756 1.00 0.42 H new ATOM 280 N VAL A 17 1.304 5.273 -5.399 1.00 0.32 N ATOM 281 CA VAL A 17 0.632 4.034 -5.749 1.00 0.36 C ATOM 282 C VAL A 17 1.314 2.840 -5.063 1.00 0.34 C ATOM 283 O VAL A 17 0.646 2.041 -4.409 1.00 0.35 O ATOM 284 CB VAL A 17 0.525 3.892 -7.277 1.00 0.41 C ATOM 285 CG1 VAL A 17 -0.026 2.518 -7.661 1.00 0.51 C ATOM 286 CG2 VAL A 17 -0.406 4.965 -7.856 1.00 0.46 C ATOM 0 H VAL A 17 1.597 5.832 -6.201 1.00 0.32 H new ATOM 0 HA VAL A 17 -0.392 4.054 -5.375 1.00 0.36 H new ATOM 0 HB VAL A 17 1.529 4.011 -7.685 1.00 0.41 H new ATOM 0 HG11 VAL A 17 -0.092 2.443 -8.746 1.00 0.51 H new ATOM 0 HG12 VAL A 17 0.638 1.741 -7.283 1.00 0.51 H new ATOM 0 HG13 VAL A 17 -1.018 2.390 -7.227 1.00 0.51 H new ATOM 0 HG21 VAL A 17 -0.468 4.847 -8.938 1.00 0.46 H new ATOM 0 HG22 VAL A 17 -1.400 4.857 -7.422 1.00 0.46 H new ATOM 0 HG23 VAL A 17 -0.012 5.954 -7.621 1.00 0.46 H new ATOM 296 N VAL A 18 2.641 2.723 -5.171 1.00 0.31 N ATOM 297 CA VAL A 18 3.379 1.665 -4.496 1.00 0.30 C ATOM 298 C VAL A 18 3.104 1.677 -2.984 1.00 0.29 C ATOM 299 O VAL A 18 2.853 0.630 -2.386 1.00 0.30 O ATOM 300 CB VAL A 18 4.882 1.733 -4.830 1.00 0.30 C ATOM 301 CG1 VAL A 18 5.681 0.688 -4.038 1.00 0.35 C ATOM 302 CG2 VAL A 18 5.117 1.479 -6.325 1.00 0.33 C ATOM 0 H VAL A 18 3.223 3.353 -5.723 1.00 0.31 H new ATOM 0 HA VAL A 18 3.022 0.705 -4.870 1.00 0.30 H new ATOM 0 HB VAL A 18 5.221 2.733 -4.559 1.00 0.30 H new ATOM 0 HG11 VAL A 18 6.737 0.764 -4.298 1.00 0.35 H new ATOM 0 HG12 VAL A 18 5.556 0.867 -2.970 1.00 0.35 H new ATOM 0 HG13 VAL A 18 5.318 -0.310 -4.283 1.00 0.35 H new ATOM 0 HG21 VAL A 18 6.184 1.531 -6.540 1.00 0.33 H new ATOM 0 HG22 VAL A 18 4.742 0.490 -6.589 1.00 0.33 H new ATOM 0 HG23 VAL A 18 4.592 2.235 -6.909 1.00 0.33 H new ATOM 312 N VAL A 19 3.126 2.855 -2.354 1.00 0.28 N ATOM 313 CA VAL A 19 2.852 2.972 -0.929 1.00 0.29 C ATOM 314 C VAL A 19 1.439 2.463 -0.644 1.00 0.30 C ATOM 315 O VAL A 19 1.242 1.677 0.277 1.00 0.29 O ATOM 316 CB VAL A 19 3.085 4.411 -0.432 1.00 0.29 C ATOM 317 CG1 VAL A 19 2.635 4.581 1.026 1.00 0.33 C ATOM 318 CG2 VAL A 19 4.576 4.766 -0.511 1.00 0.29 C ATOM 0 H VAL A 19 3.332 3.741 -2.815 1.00 0.28 H new ATOM 0 HA VAL A 19 3.550 2.350 -0.368 1.00 0.29 H new ATOM 0 HB VAL A 19 2.499 5.070 -1.072 1.00 0.29 H new ATOM 0 HG11 VAL A 19 2.814 5.608 1.345 1.00 0.33 H new ATOM 0 HG12 VAL A 19 1.572 4.356 1.107 1.00 0.33 H new ATOM 0 HG13 VAL A 19 3.200 3.900 1.663 1.00 0.33 H new ATOM 0 HG21 VAL A 19 4.726 5.786 -0.157 1.00 0.29 H new ATOM 0 HG22 VAL A 19 5.147 4.078 0.112 1.00 0.29 H new ATOM 0 HG23 VAL A 19 4.915 4.687 -1.544 1.00 0.29 H new ATOM 328 N VAL A 20 0.460 2.879 -1.449 1.00 0.33 N ATOM 329 CA VAL A 20 -0.916 2.432 -1.331 1.00 0.35 C ATOM 330 C VAL A 20 -0.988 0.903 -1.404 1.00 0.34 C ATOM 331 O VAL A 20 -1.622 0.280 -0.556 1.00 0.34 O ATOM 332 CB VAL A 20 -1.828 3.141 -2.351 1.00 0.39 C ATOM 333 CG1 VAL A 20 -3.227 2.510 -2.394 1.00 0.46 C ATOM 334 CG2 VAL A 20 -1.988 4.622 -1.978 1.00 0.41 C ATOM 0 H VAL A 20 0.609 3.544 -2.208 1.00 0.33 H new ATOM 0 HA VAL A 20 -1.299 2.717 -0.351 1.00 0.35 H new ATOM 0 HB VAL A 20 -1.356 3.037 -3.328 1.00 0.39 H new ATOM 0 HG11 VAL A 20 -3.841 3.037 -3.124 1.00 0.46 H new ATOM 0 HG12 VAL A 20 -3.144 1.461 -2.678 1.00 0.46 H new ATOM 0 HG13 VAL A 20 -3.690 2.584 -1.410 1.00 0.46 H new ATOM 0 HG21 VAL A 20 -2.634 5.113 -2.706 1.00 0.41 H new ATOM 0 HG22 VAL A 20 -2.433 4.701 -0.986 1.00 0.41 H new ATOM 0 HG23 VAL A 20 -1.011 5.105 -1.977 1.00 0.41 H new ATOM 344 N VAL A 21 -0.326 0.282 -2.384 1.00 0.33 N ATOM 345 CA VAL A 21 -0.265 -1.163 -2.500 1.00 0.32 C ATOM 346 C VAL A 21 0.300 -1.782 -1.216 1.00 0.28 C ATOM 347 O VAL A 21 -0.260 -2.743 -0.689 1.00 0.26 O ATOM 348 CB VAL A 21 0.565 -1.504 -3.746 1.00 0.34 C ATOM 349 CG1 VAL A 21 0.931 -2.983 -3.794 1.00 0.35 C ATOM 350 CG2 VAL A 21 -0.207 -1.150 -5.025 1.00 0.37 C ATOM 0 H VAL A 21 0.182 0.776 -3.118 1.00 0.33 H new ATOM 0 HA VAL A 21 -1.261 -1.588 -2.622 1.00 0.32 H new ATOM 0 HB VAL A 21 1.480 -0.915 -3.686 1.00 0.34 H new ATOM 0 HG11 VAL A 21 1.518 -3.184 -4.690 1.00 0.35 H new ATOM 0 HG12 VAL A 21 1.516 -3.242 -2.912 1.00 0.35 H new ATOM 0 HG13 VAL A 21 0.021 -3.583 -3.814 1.00 0.35 H new ATOM 0 HG21 VAL A 21 0.399 -1.399 -5.896 1.00 0.37 H new ATOM 0 HG22 VAL A 21 -1.138 -1.716 -5.056 1.00 0.37 H new ATOM 0 HG23 VAL A 21 -0.430 -0.083 -5.032 1.00 0.37 H new ATOM 360 N LEU A 22 1.397 -1.230 -0.692 1.00 0.28 N ATOM 361 CA LEU A 22 1.993 -1.680 0.552 1.00 0.26 C ATOM 362 C LEU A 22 0.968 -1.556 1.690 1.00 0.25 C ATOM 363 O LEU A 22 0.768 -2.499 2.451 1.00 0.23 O ATOM 364 CB LEU A 22 3.329 -0.929 0.745 1.00 0.27 C ATOM 365 CG LEU A 22 3.642 -0.469 2.169 1.00 0.30 C ATOM 366 CD1 LEU A 22 3.966 -1.646 3.098 1.00 0.33 C ATOM 367 CD2 LEU A 22 4.837 0.490 2.166 1.00 0.32 C ATOM 0 H LEU A 22 1.894 -0.453 -1.128 1.00 0.28 H new ATOM 0 HA LEU A 22 2.250 -2.739 0.542 1.00 0.26 H new ATOM 0 HB2 LEU A 22 4.138 -1.577 0.408 1.00 0.27 H new ATOM 0 HB3 LEU A 22 3.328 -0.055 0.094 1.00 0.27 H new ATOM 0 HG LEU A 22 2.749 0.033 2.541 1.00 0.30 H new ATOM 0 HD11 LEU A 22 4.182 -1.271 4.099 1.00 0.33 H new ATOM 0 HD12 LEU A 22 3.112 -2.322 3.140 1.00 0.33 H new ATOM 0 HD13 LEU A 22 4.835 -2.182 2.716 1.00 0.33 H new ATOM 0 HD21 LEU A 22 5.049 0.810 3.186 1.00 0.32 H new ATOM 0 HD22 LEU A 22 5.710 -0.018 1.756 1.00 0.32 H new ATOM 0 HD23 LEU A 22 4.603 1.361 1.554 1.00 0.32 H new ATOM 379 N VAL A 23 0.274 -0.422 1.796 1.00 0.28 N ATOM 380 CA VAL A 23 -0.717 -0.178 2.815 1.00 0.29 C ATOM 381 C VAL A 23 -1.858 -1.187 2.689 1.00 0.26 C ATOM 382 O VAL A 23 -2.330 -1.709 3.696 1.00 0.25 O ATOM 383 CB VAL A 23 -1.147 1.291 2.696 1.00 0.34 C ATOM 384 CG1 VAL A 23 -2.478 1.551 3.384 1.00 0.38 C ATOM 385 CG2 VAL A 23 -0.074 2.207 3.300 1.00 0.37 C ATOM 0 H VAL A 23 0.397 0.362 1.156 1.00 0.28 H new ATOM 0 HA VAL A 23 -0.323 -0.326 3.820 1.00 0.29 H new ATOM 0 HB VAL A 23 -1.267 1.508 1.635 1.00 0.34 H new ATOM 0 HG11 VAL A 23 -2.744 2.602 3.276 1.00 0.38 H new ATOM 0 HG12 VAL A 23 -3.250 0.932 2.928 1.00 0.38 H new ATOM 0 HG13 VAL A 23 -2.394 1.305 4.443 1.00 0.38 H new ATOM 0 HG21 VAL A 23 -0.390 3.246 3.210 1.00 0.37 H new ATOM 0 HG22 VAL A 23 0.065 1.960 4.353 1.00 0.37 H new ATOM 0 HG23 VAL A 23 0.866 2.066 2.767 1.00 0.37 H new ATOM 395 N VAL A 24 -2.291 -1.507 1.471 1.00 0.27 N ATOM 396 CA VAL A 24 -3.276 -2.516 1.229 1.00 0.27 C ATOM 397 C VAL A 24 -2.757 -3.873 1.706 1.00 0.21 C ATOM 398 O VAL A 24 -3.456 -4.563 2.441 1.00 0.19 O ATOM 399 CB VAL A 24 -3.639 -2.427 -0.259 1.00 0.32 C ATOM 400 CG1 VAL A 24 -4.248 -3.719 -0.761 1.00 0.33 C ATOM 401 CG2 VAL A 24 -4.605 -1.260 -0.499 1.00 0.37 C ATOM 0 H VAL A 24 -1.951 -1.055 0.622 1.00 0.27 H new ATOM 0 HA VAL A 24 -4.195 -2.372 1.797 1.00 0.27 H new ATOM 0 HB VAL A 24 -2.719 -2.253 -0.816 1.00 0.32 H new ATOM 0 HG11 VAL A 24 -4.493 -3.619 -1.819 1.00 0.33 H new ATOM 0 HG12 VAL A 24 -3.535 -4.533 -0.629 1.00 0.33 H new ATOM 0 HG13 VAL A 24 -5.155 -3.936 -0.198 1.00 0.33 H new ATOM 0 HG21 VAL A 24 -4.855 -1.207 -1.559 1.00 0.37 H new ATOM 0 HG22 VAL A 24 -5.514 -1.415 0.081 1.00 0.37 H new ATOM 0 HG23 VAL A 24 -4.133 -0.327 -0.191 1.00 0.37 H new ATOM 411 N VAL A 25 -1.529 -4.258 1.354 1.00 0.22 N ATOM 412 CA VAL A 25 -0.913 -5.458 1.885 1.00 0.20 C ATOM 413 C VAL A 25 -0.899 -5.451 3.415 1.00 0.16 C ATOM 414 O VAL A 25 -1.169 -6.476 4.037 1.00 0.15 O ATOM 415 CB VAL A 25 0.472 -5.645 1.243 1.00 0.24 C ATOM 416 CG1 VAL A 25 1.530 -6.218 2.188 1.00 0.25 C ATOM 417 CG2 VAL A 25 0.302 -6.581 0.047 1.00 0.31 C ATOM 0 H VAL A 25 -0.943 -3.745 0.696 1.00 0.22 H new ATOM 0 HA VAL A 25 -1.509 -6.331 1.619 1.00 0.20 H new ATOM 0 HB VAL A 25 0.837 -4.659 0.955 1.00 0.24 H new ATOM 0 HG11 VAL A 25 2.476 -6.318 1.657 1.00 0.25 H new ATOM 0 HG12 VAL A 25 1.660 -5.548 3.038 1.00 0.25 H new ATOM 0 HG13 VAL A 25 1.208 -7.197 2.544 1.00 0.25 H new ATOM 0 HG21 VAL A 25 1.268 -6.736 -0.434 1.00 0.31 H new ATOM 0 HG22 VAL A 25 -0.092 -7.539 0.388 1.00 0.31 H new ATOM 0 HG23 VAL A 25 -0.391 -6.137 -0.667 1.00 0.31 H new ATOM 427 N VAL A 26 -0.612 -4.304 4.030 1.00 0.18 N ATOM 428 CA VAL A 26 -0.602 -4.179 5.480 1.00 0.20 C ATOM 429 C VAL A 26 -2.018 -4.427 5.997 1.00 0.17 C ATOM 430 O VAL A 26 -2.194 -5.179 6.952 1.00 0.18 O ATOM 431 CB VAL A 26 -0.017 -2.825 5.910 1.00 0.27 C ATOM 432 CG1 VAL A 26 -0.476 -2.370 7.301 1.00 0.33 C ATOM 433 CG2 VAL A 26 1.514 -2.868 5.851 1.00 0.32 C ATOM 0 H VAL A 26 -0.382 -3.442 3.537 1.00 0.18 H new ATOM 0 HA VAL A 26 0.052 -4.928 5.927 1.00 0.20 H new ATOM 0 HB VAL A 26 -0.400 -2.089 5.203 1.00 0.27 H new ATOM 0 HG11 VAL A 26 -0.023 -1.407 7.537 1.00 0.33 H new ATOM 0 HG12 VAL A 26 -1.562 -2.273 7.312 1.00 0.33 H new ATOM 0 HG13 VAL A 26 -0.170 -3.106 8.044 1.00 0.33 H new ATOM 0 HG21 VAL A 26 1.917 -1.903 6.158 1.00 0.32 H new ATOM 0 HG22 VAL A 26 1.882 -3.645 6.521 1.00 0.32 H new ATOM 0 HG23 VAL A 26 1.833 -3.087 4.832 1.00 0.32 H new ATOM 443 N ILE A 27 -3.031 -3.832 5.362 1.00 0.19 N ATOM 444 CA ILE A 27 -4.418 -4.024 5.732 1.00 0.23 C ATOM 445 C ILE A 27 -4.760 -5.514 5.614 1.00 0.20 C ATOM 446 O ILE A 27 -5.401 -6.079 6.498 1.00 0.21 O ATOM 447 CB ILE A 27 -5.309 -3.115 4.868 1.00 0.31 C ATOM 448 CG1 ILE A 27 -5.342 -1.711 5.497 1.00 0.40 C ATOM 449 CG2 ILE A 27 -6.745 -3.649 4.738 1.00 0.36 C ATOM 450 CD1 ILE A 27 -5.721 -0.630 4.480 1.00 0.45 C ATOM 0 H ILE A 27 -2.901 -3.200 4.572 1.00 0.19 H new ATOM 0 HA ILE A 27 -4.598 -3.736 6.768 1.00 0.23 H new ATOM 0 HB ILE A 27 -4.883 -3.086 3.865 1.00 0.31 H new ATOM 0 HG12 ILE A 27 -6.057 -1.700 6.320 1.00 0.40 H new ATOM 0 HG13 ILE A 27 -4.364 -1.482 5.921 1.00 0.40 H new ATOM 0 HG21 ILE A 27 -7.331 -2.970 4.119 1.00 0.36 H new ATOM 0 HG22 ILE A 27 -6.726 -4.636 4.276 1.00 0.36 H new ATOM 0 HG23 ILE A 27 -7.198 -3.720 5.727 1.00 0.36 H new ATOM 0 HD11 ILE A 27 -5.731 0.343 4.970 1.00 0.45 H new ATOM 0 HD12 ILE A 27 -4.992 -0.621 3.670 1.00 0.45 H new ATOM 0 HD13 ILE A 27 -6.710 -0.842 4.075 1.00 0.45 H new ATOM 462 N VAL A 28 -4.319 -6.162 4.532 1.00 0.20 N ATOM 463 CA VAL A 28 -4.607 -7.566 4.292 1.00 0.26 C ATOM 464 C VAL A 28 -3.970 -8.413 5.394 1.00 0.23 C ATOM 465 O VAL A 28 -4.656 -9.206 6.035 1.00 0.27 O ATOM 466 CB VAL A 28 -4.161 -7.960 2.875 1.00 0.34 C ATOM 467 CG1 VAL A 28 -4.139 -9.479 2.687 1.00 0.41 C ATOM 468 CG2 VAL A 28 -5.119 -7.362 1.835 1.00 0.41 C ATOM 0 H VAL A 28 -3.755 -5.724 3.804 1.00 0.20 H new ATOM 0 HA VAL A 28 -5.680 -7.751 4.335 1.00 0.26 H new ATOM 0 HB VAL A 28 -3.152 -7.571 2.738 1.00 0.34 H new ATOM 0 HG11 VAL A 28 -3.819 -9.715 1.672 1.00 0.41 H new ATOM 0 HG12 VAL A 28 -3.445 -9.924 3.400 1.00 0.41 H new ATOM 0 HG13 VAL A 28 -5.138 -9.881 2.855 1.00 0.41 H new ATOM 0 HG21 VAL A 28 -4.794 -7.647 0.834 1.00 0.41 H new ATOM 0 HG22 VAL A 28 -6.127 -7.738 2.010 1.00 0.41 H new ATOM 0 HG23 VAL A 28 -5.117 -6.275 1.921 1.00 0.41 H new ATOM 478 N GLY A 29 -2.671 -8.232 5.643 1.00 0.21 N ATOM 479 CA GLY A 29 -1.994 -8.907 6.741 1.00 0.25 C ATOM 480 C GLY A 29 -2.732 -8.683 8.060 1.00 0.22 C ATOM 481 O GLY A 29 -3.053 -9.632 8.770 1.00 0.27 O ATOM 0 H GLY A 29 -2.069 -7.619 5.093 1.00 0.21 H new ATOM 0 HA2 GLY A 29 -1.931 -9.975 6.532 1.00 0.25 H new ATOM 0 HA3 GLY A 29 -0.972 -8.538 6.825 1.00 0.25 H new ATOM 485 N ALA A 30 -3.039 -7.423 8.373 1.00 0.19 N ATOM 486 CA ALA A 30 -3.755 -7.059 9.587 1.00 0.27 C ATOM 487 C ALA A 30 -5.082 -7.813 9.690 1.00 0.30 C ATOM 488 O ALA A 30 -5.409 -8.340 10.749 1.00 0.44 O ATOM 489 CB ALA A 30 -3.969 -5.544 9.643 1.00 0.33 C ATOM 0 H ALA A 30 -2.795 -6.626 7.786 1.00 0.19 H new ATOM 0 HA ALA A 30 -3.149 -7.349 10.445 1.00 0.27 H new ATOM 0 HB1 ALA A 30 -4.506 -5.286 10.556 1.00 0.33 H new ATOM 0 HB2 ALA A 30 -3.003 -5.040 9.635 1.00 0.33 H new ATOM 0 HB3 ALA A 30 -4.551 -5.227 8.778 1.00 0.33 H new ATOM 495 N LEU A 31 -5.843 -7.892 8.596 1.00 0.26 N ATOM 496 CA LEU A 31 -7.083 -8.625 8.538 1.00 0.34 C ATOM 497 C LEU A 31 -6.800 -10.107 8.821 1.00 0.39 C ATOM 498 O LEU A 31 -7.446 -10.695 9.685 1.00 0.52 O ATOM 499 CB LEU A 31 -7.727 -8.295 7.181 1.00 0.37 C ATOM 500 CG LEU A 31 -8.724 -9.342 6.717 1.00 0.50 C ATOM 501 CD1 LEU A 31 -9.948 -9.436 7.636 1.00 0.58 C ATOM 502 CD2 LEU A 31 -9.171 -9.061 5.279 1.00 0.59 C ATOM 0 H LEU A 31 -5.599 -7.436 7.717 1.00 0.26 H new ATOM 0 HA LEU A 31 -7.809 -8.344 9.301 1.00 0.34 H new ATOM 0 HB2 LEU A 31 -8.230 -7.331 7.251 1.00 0.37 H new ATOM 0 HB3 LEU A 31 -6.943 -8.192 6.430 1.00 0.37 H new ATOM 0 HG LEU A 31 -8.211 -10.303 6.757 1.00 0.50 H new ATOM 0 HD11 LEU A 31 -10.629 -10.199 7.259 1.00 0.58 H new ATOM 0 HD12 LEU A 31 -9.627 -9.702 8.643 1.00 0.58 H new ATOM 0 HD13 LEU A 31 -10.459 -8.474 7.660 1.00 0.58 H new ATOM 0 HD21 LEU A 31 -9.885 -9.822 4.965 1.00 0.59 H new ATOM 0 HD22 LEU A 31 -9.642 -8.079 5.230 1.00 0.59 H new ATOM 0 HD23 LEU A 31 -8.305 -9.082 4.618 1.00 0.59 H new ATOM 514 N LEU A 32 -5.829 -10.710 8.127 1.00 0.36 N ATOM 515 CA LEU A 32 -5.494 -12.120 8.308 1.00 0.49 C ATOM 516 C LEU A 32 -5.116 -12.429 9.760 1.00 0.44 C ATOM 517 O LEU A 32 -5.526 -13.455 10.294 1.00 0.51 O ATOM 518 CB LEU A 32 -4.370 -12.537 7.347 1.00 0.70 C ATOM 519 CG LEU A 32 -4.804 -12.563 5.871 1.00 0.86 C ATOM 520 CD1 LEU A 32 -3.561 -12.650 4.979 1.00 1.61 C ATOM 521 CD2 LEU A 32 -5.716 -13.759 5.565 1.00 1.47 C ATOM 0 H LEU A 32 -5.258 -10.234 7.428 1.00 0.36 H new ATOM 0 HA LEU A 32 -6.383 -12.705 8.072 1.00 0.49 H new ATOM 0 HB2 LEU A 32 -3.532 -11.849 7.459 1.00 0.70 H new ATOM 0 HB3 LEU A 32 -4.010 -13.526 7.629 1.00 0.70 H new ATOM 0 HG LEU A 32 -5.362 -11.648 5.672 1.00 0.86 H new ATOM 0 HD11 LEU A 32 -3.865 -12.669 3.932 1.00 1.61 H new ATOM 0 HD12 LEU A 32 -2.924 -11.783 5.157 1.00 1.61 H new ATOM 0 HD13 LEU A 32 -3.008 -13.560 5.213 1.00 1.61 H new ATOM 0 HD21 LEU A 32 -6.000 -13.740 4.513 1.00 1.47 H new ATOM 0 HD22 LEU A 32 -5.185 -14.686 5.781 1.00 1.47 H new ATOM 0 HD23 LEU A 32 -6.612 -13.701 6.183 1.00 1.47 H new ATOM 533 N MET A 33 -4.337 -11.555 10.401 1.00 0.40 N ATOM 534 CA MET A 33 -3.982 -11.708 11.807 1.00 0.48 C ATOM 535 C MET A 33 -5.188 -11.443 12.719 1.00 0.54 C ATOM 536 O MET A 33 -5.297 -12.047 13.782 1.00 0.76 O ATOM 537 CB MET A 33 -2.811 -10.777 12.158 1.00 0.56 C ATOM 538 CG MET A 33 -1.447 -11.390 11.809 1.00 1.74 C ATOM 539 SD MET A 33 -1.116 -11.733 10.060 1.00 3.63 S ATOM 540 CE MET A 33 0.533 -12.455 10.181 1.00 4.47 C ATOM 0 H MET A 33 -3.938 -10.726 9.960 1.00 0.40 H new ATOM 0 HA MET A 33 -3.670 -12.739 11.972 1.00 0.48 H new ATOM 0 HB2 MET A 33 -2.929 -9.834 11.625 1.00 0.56 H new ATOM 0 HB3 MET A 33 -2.841 -10.547 13.223 1.00 0.56 H new ATOM 0 HG2 MET A 33 -0.671 -10.717 12.174 1.00 1.74 H new ATOM 0 HG3 MET A 33 -1.345 -12.324 12.362 1.00 1.74 H new ATOM 0 HE1 MET A 33 0.886 -12.724 9.186 1.00 4.47 H new ATOM 0 HE2 MET A 33 1.216 -11.731 10.625 1.00 4.47 H new ATOM 0 HE3 MET A 33 0.494 -13.347 10.806 1.00 4.47 H new ATOM 550 N GLY A 34 -6.049 -10.496 12.342 1.00 0.51 N ATOM 551 CA GLY A 34 -7.128 -10.003 13.184 1.00 0.76 C ATOM 552 C GLY A 34 -8.364 -10.904 13.202 1.00 1.87 C ATOM 553 O GLY A 34 -9.066 -10.930 14.212 1.00 2.56 O ATOM 0 H GLY A 34 -6.011 -10.046 11.427 1.00 0.51 H new ATOM 0 HA2 GLY A 34 -6.758 -9.891 14.203 1.00 0.76 H new ATOM 0 HA3 GLY A 34 -7.419 -9.011 12.840 1.00 0.76 H new ATOM 557 N LEU A 35 -8.681 -11.556 12.079 1.00 3.11 N ATOM 558 CA LEU A 35 -9.892 -12.362 11.954 1.00 5.02 C ATOM 559 C LEU A 35 -9.852 -13.622 12.822 1.00 6.42 C ATOM 560 O LEU A 35 -8.764 -14.043 13.212 1.00 7.02 O ATOM 561 CB LEU A 35 -10.202 -12.656 10.476 1.00 6.29 C ATOM 562 CG LEU A 35 -9.181 -13.535 9.726 1.00 7.50 C ATOM 563 CD1 LEU A 35 -9.398 -15.038 9.951 1.00 9.03 C ATOM 564 CD2 LEU A 35 -9.307 -13.267 8.221 1.00 8.50 C ATOM 565 OXT LEU A 35 -10.911 -14.223 13.005 1.00 7.52 O ATOM 0 H LEU A 35 -8.106 -11.538 11.237 1.00 3.11 H new ATOM 0 HA LEU A 35 -10.723 -11.775 12.345 1.00 5.02 H new ATOM 0 HB2 LEU A 35 -11.177 -13.141 10.421 1.00 6.29 H new ATOM 0 HB3 LEU A 35 -10.288 -11.706 9.949 1.00 6.29 H new ATOM 0 HG LEU A 35 -8.196 -13.274 10.113 1.00 7.50 H new ATOM 0 HD11 LEU A 35 -8.647 -15.601 9.396 1.00 9.03 H new ATOM 0 HD12 LEU A 35 -9.309 -15.263 11.014 1.00 9.03 H new ATOM 0 HD13 LEU A 35 -10.392 -15.318 9.603 1.00 9.03 H new ATOM 0 HD21 LEU A 35 -8.589 -13.884 7.680 1.00 8.50 H new ATOM 0 HD22 LEU A 35 -10.317 -13.512 7.891 1.00 8.50 H new ATOM 0 HD23 LEU A 35 -9.105 -12.215 8.021 1.00 8.50 H new TER 577 LEU A 35