USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 360 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 160:sc= -0.679 (180deg=-1.84) USER MOD Single : A 2 ASN : amide:sc= -0.464 X(o=-0.46,f=-0.38) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.0095) USER MOD Single : A 9 GLN : amide:sc= -0.0788 X(o=-0.079,f=-0.079) USER MOD Single : A 10 LYS NZ :NH3+ 158:sc= -0.0813 (180deg=-0.433) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.316 USER MOD Single : A 18 TYR OH : rot 81:sc= -0.413 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 21 TYR OH : rot 180:sc= -1.13 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.319 K(o=-0.32,f=-1.5) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.54 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.974 0.094 -5.632 1.00 51.24 N ATOM 2 CA MET A 1 1.337 -1.216 -5.693 1.00 23.42 C ATOM 3 C MET A 1 1.851 -2.122 -4.578 1.00 13.02 C ATOM 4 O MET A 1 1.111 -2.471 -3.659 1.00 73.54 O ATOM 5 CB MET A 1 1.592 -1.868 -7.053 1.00 74.52 C ATOM 6 CG MET A 1 0.574 -2.938 -7.414 1.00 30.51 C ATOM 7 SD MET A 1 -0.992 -2.246 -7.977 1.00 54.54 S ATOM 8 CE MET A 1 -2.136 -3.028 -6.843 1.00 74.20 C ATOM 0 H1 MET A 1 1.885 0.567 -6.554 1.00 51.24 H new ATOM 0 H2 MET A 1 1.511 0.671 -4.901 1.00 51.24 H new ATOM 0 H3 MET A 1 2.981 -0.020 -5.397 1.00 51.24 H new ATOM 0 HA MET A 1 0.264 -1.077 -5.560 1.00 23.42 H new ATOM 0 HB2 MET A 1 1.585 -1.097 -7.823 1.00 74.52 H new ATOM 0 HB3 MET A 1 2.588 -2.311 -7.054 1.00 74.52 H new ATOM 0 HG2 MET A 1 0.986 -3.577 -8.195 1.00 30.51 H new ATOM 0 HG3 MET A 1 0.395 -3.572 -6.545 1.00 30.51 H new ATOM 0 HE1 MET A 1 -3.151 -2.698 -7.065 1.00 74.20 H new ATOM 0 HE2 MET A 1 -2.074 -4.111 -6.952 1.00 74.20 H new ATOM 0 HE3 MET A 1 -1.880 -2.752 -5.820 1.00 74.20 H new ATOM 18 N ASN A 2 3.122 -2.498 -4.666 1.00 24.44 N ATOM 19 CA ASN A 2 3.734 -3.364 -3.664 1.00 70.40 C ATOM 20 C ASN A 2 5.234 -3.106 -3.565 1.00 23.02 C ATOM 21 O ASN A 2 5.794 -3.046 -2.470 1.00 25.30 O ATOM 22 CB ASN A 2 3.480 -4.834 -4.006 1.00 53.23 C ATOM 23 CG ASN A 2 2.176 -5.346 -3.424 1.00 44.11 C ATOM 24 OD1 ASN A 2 1.278 -5.761 -4.156 1.00 35.03 O ATOM 25 ND2 ASN A 2 2.068 -5.318 -2.101 1.00 25.22 N ATOM 0 H ASN A 2 3.749 -2.217 -5.420 1.00 24.44 H new ATOM 0 HA ASN A 2 3.280 -3.138 -2.699 1.00 70.40 H new ATOM 0 HB2 ASN A 2 3.463 -4.955 -5.089 1.00 53.23 H new ATOM 0 HB3 ASN A 2 4.305 -5.439 -3.630 1.00 53.23 H new ATOM 0 HD21 ASN A 2 1.214 -5.649 -1.652 1.00 25.22 H new ATOM 0 HD22 ASN A 2 2.839 -4.965 -1.534 1.00 25.22 H new ATOM 32 N LYS A 3 5.880 -2.953 -4.716 1.00 1.22 N ATOM 33 CA LYS A 3 7.315 -2.699 -4.761 1.00 2.23 C ATOM 34 C LYS A 3 8.102 -3.959 -4.415 1.00 71.13 C ATOM 35 O LYS A 3 8.820 -4.502 -5.254 1.00 60.11 O ATOM 36 CB LYS A 3 7.685 -1.573 -3.793 1.00 1.43 C ATOM 37 CG LYS A 3 8.948 -0.825 -4.183 1.00 64.42 C ATOM 38 CD LYS A 3 9.326 0.214 -3.141 1.00 41.12 C ATOM 39 CE LYS A 3 9.032 1.624 -3.629 1.00 13.52 C ATOM 40 NZ LYS A 3 9.695 2.654 -2.782 1.00 23.02 N ATOM 0 H LYS A 3 5.432 -3.001 -5.631 1.00 1.22 H new ATOM 0 HA LYS A 3 7.573 -2.397 -5.776 1.00 2.23 H new ATOM 0 HB2 LYS A 3 6.857 -0.866 -3.738 1.00 1.43 H new ATOM 0 HB3 LYS A 3 7.814 -1.991 -2.795 1.00 1.43 H new ATOM 0 HG2 LYS A 3 9.768 -1.533 -4.306 1.00 64.42 H new ATOM 0 HG3 LYS A 3 8.800 -0.338 -5.147 1.00 64.42 H new ATOM 0 HD2 LYS A 3 8.775 0.024 -2.220 1.00 41.12 H new ATOM 0 HD3 LYS A 3 10.386 0.124 -2.903 1.00 41.12 H new ATOM 0 HE2 LYS A 3 9.370 1.729 -4.660 1.00 13.52 H new ATOM 0 HE3 LYS A 3 7.955 1.791 -3.628 1.00 13.52 H new ATOM 0 HZ1 LYS A 3 9.470 3.601 -3.147 1.00 23.02 H new ATOM 0 HZ2 LYS A 3 9.354 2.571 -1.803 1.00 23.02 H new ATOM 0 HZ3 LYS A 3 10.725 2.510 -2.803 1.00 23.02 H new ATOM 54 N GLU A 4 7.960 -4.419 -3.176 1.00 72.22 N ATOM 55 CA GLU A 4 8.657 -5.616 -2.722 1.00 24.32 C ATOM 56 C GLU A 4 7.907 -6.876 -3.144 1.00 21.43 C ATOM 57 O GLU A 4 8.516 -7.875 -3.529 1.00 73.12 O ATOM 58 CB GLU A 4 8.821 -5.592 -1.201 1.00 12.04 C ATOM 59 CG GLU A 4 9.927 -4.667 -0.722 1.00 64.40 C ATOM 60 CD GLU A 4 9.810 -4.331 0.752 1.00 62.30 C ATOM 61 OE1 GLU A 4 10.254 -5.151 1.584 1.00 51.43 O ATOM 62 OE2 GLU A 4 9.275 -3.250 1.074 1.00 71.12 O ATOM 0 H GLU A 4 7.369 -3.981 -2.469 1.00 72.22 H new ATOM 0 HA GLU A 4 9.643 -5.629 -3.186 1.00 24.32 H new ATOM 0 HB2 GLU A 4 7.879 -5.283 -0.747 1.00 12.04 H new ATOM 0 HB3 GLU A 4 9.027 -6.603 -0.850 1.00 12.04 H new ATOM 0 HG2 GLU A 4 10.893 -5.136 -0.908 1.00 64.40 H new ATOM 0 HG3 GLU A 4 9.902 -3.746 -1.304 1.00 64.40 H new ATOM 69 N HIS A 5 6.581 -6.822 -3.067 1.00 62.11 N ATOM 70 CA HIS A 5 5.747 -7.958 -3.441 1.00 34.52 C ATOM 71 C HIS A 5 5.549 -8.014 -4.953 1.00 0.54 C ATOM 72 O HIS A 5 5.504 -9.093 -5.543 1.00 63.13 O ATOM 73 CB HIS A 5 4.390 -7.874 -2.740 1.00 62.32 C ATOM 74 CG HIS A 5 3.980 -9.152 -2.074 1.00 52.43 C ATOM 75 ND1 HIS A 5 4.642 -9.680 -0.987 1.00 4.15 N ATOM 76 CD2 HIS A 5 2.966 -10.006 -2.347 1.00 22.20 C ATOM 77 CE1 HIS A 5 4.055 -10.805 -0.620 1.00 62.10 C ATOM 78 NE2 HIS A 5 3.035 -11.025 -1.429 1.00 72.43 N ATOM 0 H HIS A 5 6.061 -6.004 -2.749 1.00 62.11 H new ATOM 0 HA HIS A 5 6.255 -8.869 -3.126 1.00 34.52 H new ATOM 0 HB2 HIS A 5 4.424 -7.080 -1.994 1.00 62.32 H new ATOM 0 HB3 HIS A 5 3.630 -7.594 -3.469 1.00 62.32 H new ATOM 0 HD2 HIS A 5 2.239 -9.905 -3.139 1.00 22.20 H new ATOM 0 HE1 HIS A 5 4.358 -11.437 0.202 1.00 62.10 H new ATOM 0 HE2 HIS A 5 2.401 -11.823 -1.380 1.00 72.43 H new ATOM 86 N ILE A 6 5.431 -6.844 -5.572 1.00 14.01 N ATOM 87 CA ILE A 6 5.238 -6.760 -7.014 1.00 42.13 C ATOM 88 C ILE A 6 6.353 -7.484 -7.761 1.00 22.41 C ATOM 89 O ILE A 6 6.137 -8.031 -8.843 1.00 63.51 O ATOM 90 CB ILE A 6 5.183 -5.296 -7.491 1.00 24.43 C ATOM 91 CG1 ILE A 6 4.600 -5.218 -8.903 1.00 33.31 C ATOM 92 CG2 ILE A 6 6.571 -4.674 -7.450 1.00 40.10 C ATOM 93 CD1 ILE A 6 4.511 -3.808 -9.443 1.00 31.11 C ATOM 0 H ILE A 6 5.466 -5.942 -5.097 1.00 14.01 H new ATOM 0 HA ILE A 6 4.285 -7.241 -7.233 1.00 42.13 H new ATOM 0 HB ILE A 6 4.534 -4.734 -6.819 1.00 24.43 H new ATOM 0 HG12 ILE A 6 5.214 -5.817 -9.575 1.00 33.31 H new ATOM 0 HG13 ILE A 6 3.604 -5.661 -8.901 1.00 33.31 H new ATOM 0 HG21 ILE A 6 6.516 -3.640 -7.790 1.00 40.10 H new ATOM 0 HG22 ILE A 6 6.952 -4.701 -6.429 1.00 40.10 H new ATOM 0 HG23 ILE A 6 7.241 -5.235 -8.102 1.00 40.10 H new ATOM 0 HD11 ILE A 6 4.089 -3.829 -10.448 1.00 31.11 H new ATOM 0 HD12 ILE A 6 3.872 -3.209 -8.794 1.00 31.11 H new ATOM 0 HD13 ILE A 6 5.508 -3.368 -9.478 1.00 31.11 H new ATOM 105 N LEU A 7 7.546 -7.486 -7.175 1.00 54.14 N ATOM 106 CA LEU A 7 8.696 -8.145 -7.784 1.00 31.32 C ATOM 107 C LEU A 7 8.364 -9.587 -8.155 1.00 32.13 C ATOM 108 O LEU A 7 8.860 -10.112 -9.151 1.00 22.22 O ATOM 109 CB LEU A 7 9.890 -8.115 -6.829 1.00 4.52 C ATOM 110 CG LEU A 7 11.236 -8.534 -7.423 1.00 14.33 C ATOM 111 CD1 LEU A 7 11.762 -7.460 -8.362 1.00 42.11 C ATOM 112 CD2 LEU A 7 12.242 -8.818 -6.317 1.00 14.52 C ATOM 0 H LEU A 7 7.742 -7.039 -6.279 1.00 54.14 H new ATOM 0 HA LEU A 7 8.953 -7.605 -8.695 1.00 31.32 H new ATOM 0 HB2 LEU A 7 9.989 -7.104 -6.434 1.00 4.52 H new ATOM 0 HB3 LEU A 7 9.670 -8.767 -5.984 1.00 4.52 H new ATOM 0 HG LEU A 7 11.089 -9.449 -7.997 1.00 14.33 H new ATOM 0 HD11 LEU A 7 12.720 -7.775 -8.775 1.00 42.11 H new ATOM 0 HD12 LEU A 7 11.050 -7.305 -9.173 1.00 42.11 H new ATOM 0 HD13 LEU A 7 11.893 -6.528 -7.812 1.00 42.11 H new ATOM 0 HD21 LEU A 7 13.194 -9.115 -6.758 1.00 14.52 H new ATOM 0 HD22 LEU A 7 12.385 -7.920 -5.716 1.00 14.52 H new ATOM 0 HD23 LEU A 7 11.869 -9.623 -5.684 1.00 14.52 H new ATOM 124 N ALA A 8 7.519 -10.221 -7.347 1.00 44.25 N ATOM 125 CA ALA A 8 7.117 -11.600 -7.593 1.00 64.12 C ATOM 126 C ALA A 8 6.327 -11.719 -8.892 1.00 12.43 C ATOM 127 O ALA A 8 6.417 -12.726 -9.593 1.00 54.33 O ATOM 128 CB ALA A 8 6.298 -12.127 -6.424 1.00 63.33 C ATOM 0 H ALA A 8 7.100 -9.801 -6.517 1.00 44.25 H new ATOM 0 HA ALA A 8 8.019 -12.203 -7.692 1.00 64.12 H new ATOM 0 HB1 ALA A 8 6.004 -13.158 -6.621 1.00 63.33 H new ATOM 0 HB2 ALA A 8 6.896 -12.088 -5.514 1.00 63.33 H new ATOM 0 HB3 ALA A 8 5.406 -11.513 -6.299 1.00 63.33 H new ATOM 134 N GLN A 9 5.553 -10.684 -9.204 1.00 72.33 N ATOM 135 CA GLN A 9 4.745 -10.674 -10.418 1.00 64.45 C ATOM 136 C GLN A 9 5.627 -10.777 -11.659 1.00 54.20 C ATOM 137 O GLN A 9 5.435 -11.656 -12.499 1.00 53.14 O ATOM 138 CB GLN A 9 3.899 -9.402 -10.483 1.00 42.21 C ATOM 139 CG GLN A 9 3.009 -9.201 -9.268 1.00 35.13 C ATOM 140 CD GLN A 9 2.158 -10.418 -8.960 1.00 2.11 C ATOM 141 OE1 GLN A 9 1.314 -10.818 -9.762 1.00 33.34 O ATOM 142 NE2 GLN A 9 2.377 -11.014 -7.794 1.00 1.34 N ATOM 0 H GLN A 9 5.469 -9.843 -8.634 1.00 72.33 H new ATOM 0 HA GLN A 9 4.083 -11.540 -10.391 1.00 64.45 H new ATOM 0 HB2 GLN A 9 4.560 -8.541 -10.586 1.00 42.21 H new ATOM 0 HB3 GLN A 9 3.277 -9.435 -11.377 1.00 42.21 H new ATOM 0 HG2 GLN A 9 3.629 -8.968 -8.403 1.00 35.13 H new ATOM 0 HG3 GLN A 9 2.360 -8.342 -9.436 1.00 35.13 H new ATOM 0 HE21 GLN A 9 3.087 -10.648 -7.160 1.00 1.34 H new ATOM 0 HE22 GLN A 9 1.835 -11.838 -7.533 1.00 1.34 H new ATOM 151 N LYS A 10 6.594 -9.872 -11.768 1.00 74.11 N ATOM 152 CA LYS A 10 7.506 -9.860 -12.905 1.00 40.13 C ATOM 153 C LYS A 10 8.446 -11.061 -12.862 1.00 14.21 C ATOM 154 O LYS A 10 9.146 -11.347 -13.832 1.00 74.34 O ATOM 155 CB LYS A 10 8.319 -8.563 -12.920 1.00 33.33 C ATOM 156 CG LYS A 10 9.441 -8.537 -11.896 1.00 72.44 C ATOM 157 CD LYS A 10 10.805 -8.558 -12.564 1.00 64.55 C ATOM 158 CE LYS A 10 11.832 -9.289 -11.713 1.00 31.25 C ATOM 159 NZ LYS A 10 13.044 -9.655 -12.496 1.00 40.15 N ATOM 0 H LYS A 10 6.766 -9.137 -11.082 1.00 74.11 H new ATOM 0 HA LYS A 10 6.911 -9.919 -13.816 1.00 40.13 H new ATOM 0 HB2 LYS A 10 8.742 -8.421 -13.914 1.00 33.33 H new ATOM 0 HB3 LYS A 10 7.650 -7.722 -12.735 1.00 33.33 H new ATOM 0 HG2 LYS A 10 9.351 -7.643 -11.279 1.00 72.44 H new ATOM 0 HG3 LYS A 10 9.347 -9.395 -11.230 1.00 72.44 H new ATOM 0 HD2 LYS A 10 10.727 -9.042 -13.538 1.00 64.55 H new ATOM 0 HD3 LYS A 10 11.140 -7.536 -12.742 1.00 64.55 H new ATOM 0 HE2 LYS A 10 12.120 -8.659 -10.871 1.00 31.25 H new ATOM 0 HE3 LYS A 10 11.383 -10.191 -11.297 1.00 31.25 H new ATOM 0 HZ1 LYS A 10 13.845 -9.800 -11.849 1.00 40.15 H new ATOM 0 HZ2 LYS A 10 12.863 -10.532 -13.026 1.00 40.15 H new ATOM 0 HZ3 LYS A 10 13.272 -8.889 -13.162 1.00 40.15 H new ATOM 173 N GLU A 11 8.454 -11.759 -11.731 1.00 20.41 N ATOM 174 CA GLU A 11 9.308 -12.930 -11.563 1.00 54.40 C ATOM 175 C GLU A 11 8.573 -14.202 -11.974 1.00 61.44 C ATOM 176 O GLU A 11 9.194 -15.198 -12.347 1.00 30.13 O ATOM 177 CB GLU A 11 9.774 -13.044 -10.110 1.00 43.13 C ATOM 178 CG GLU A 11 11.155 -12.459 -9.867 1.00 2.32 C ATOM 179 CD GLU A 11 11.973 -13.280 -8.889 1.00 32.11 C ATOM 180 OE1 GLU A 11 12.518 -14.325 -9.303 1.00 42.52 O ATOM 181 OE2 GLU A 11 12.067 -12.879 -7.710 1.00 70.31 O ATOM 0 H GLU A 11 7.880 -11.535 -10.918 1.00 20.41 H new ATOM 0 HA GLU A 11 10.178 -12.809 -12.208 1.00 54.40 H new ATOM 0 HB2 GLU A 11 9.055 -12.537 -9.466 1.00 43.13 H new ATOM 0 HB3 GLU A 11 9.777 -14.095 -9.819 1.00 43.13 H new ATOM 0 HG2 GLU A 11 11.689 -12.392 -10.815 1.00 2.32 H new ATOM 0 HG3 GLU A 11 11.053 -11.443 -9.486 1.00 2.32 H new ATOM 188 N VAL A 12 7.246 -14.162 -11.904 1.00 23.14 N ATOM 189 CA VAL A 12 6.426 -15.311 -12.269 1.00 0.23 C ATOM 190 C VAL A 12 6.018 -15.250 -13.736 1.00 70.54 C ATOM 191 O VAL A 12 5.063 -15.907 -14.154 1.00 51.32 O ATOM 192 CB VAL A 12 5.158 -15.395 -11.398 1.00 4.32 C ATOM 193 CG1 VAL A 12 5.527 -15.609 -9.938 1.00 13.13 C ATOM 194 CG2 VAL A 12 4.314 -14.141 -11.565 1.00 12.52 C ATOM 0 H VAL A 12 6.716 -13.346 -11.598 1.00 23.14 H new ATOM 0 HA VAL A 12 7.033 -16.200 -12.100 1.00 0.23 H new ATOM 0 HB VAL A 12 4.567 -16.250 -11.727 1.00 4.32 H new ATOM 0 HG11 VAL A 12 4.619 -15.666 -9.338 1.00 13.13 H new ATOM 0 HG12 VAL A 12 6.088 -16.538 -9.837 1.00 13.13 H new ATOM 0 HG13 VAL A 12 6.139 -14.776 -9.592 1.00 13.13 H new ATOM 0 HG21 VAL A 12 3.422 -14.217 -10.943 1.00 12.52 H new ATOM 0 HG22 VAL A 12 4.894 -13.269 -11.263 1.00 12.52 H new ATOM 0 HG23 VAL A 12 4.020 -14.037 -12.609 1.00 12.52 H new ATOM 204 N LEU A 13 6.748 -14.460 -14.515 1.00 54.44 N ATOM 205 CA LEU A 13 6.463 -14.313 -15.939 1.00 35.34 C ATOM 206 C LEU A 13 7.752 -14.297 -16.753 1.00 71.04 C ATOM 207 O LEU A 13 8.826 -13.994 -16.232 1.00 34.12 O ATOM 208 CB LEU A 13 5.670 -13.029 -16.191 1.00 22.42 C ATOM 209 CG LEU A 13 6.158 -11.783 -15.451 1.00 20.32 C ATOM 210 CD1 LEU A 13 7.342 -11.162 -16.175 1.00 52.53 C ATOM 211 CD2 LEU A 13 5.029 -10.773 -15.305 1.00 61.42 C ATOM 0 H LEU A 13 7.542 -13.911 -14.185 1.00 54.44 H new ATOM 0 HA LEU A 13 5.866 -15.169 -16.255 1.00 35.34 H new ATOM 0 HB2 LEU A 13 5.684 -12.821 -17.261 1.00 22.42 H new ATOM 0 HB3 LEU A 13 4.631 -13.207 -15.915 1.00 22.42 H new ATOM 0 HG LEU A 13 6.484 -12.080 -14.454 1.00 20.32 H new ATOM 0 HD11 LEU A 13 7.676 -10.277 -15.634 1.00 52.53 H new ATOM 0 HD12 LEU A 13 8.157 -11.884 -16.226 1.00 52.53 H new ATOM 0 HD13 LEU A 13 7.044 -10.879 -17.185 1.00 52.53 H new ATOM 0 HD21 LEU A 13 5.394 -9.893 -14.776 1.00 61.42 H new ATOM 0 HD22 LEU A 13 4.672 -10.481 -16.293 1.00 61.42 H new ATOM 0 HD23 LEU A 13 4.211 -11.221 -14.742 1.00 61.42 H new ATOM 223 N THR A 14 7.639 -14.623 -18.037 1.00 72.13 N ATOM 224 CA THR A 14 8.795 -14.645 -18.925 1.00 34.11 C ATOM 225 C THR A 14 9.586 -13.346 -18.829 1.00 50.23 C ATOM 226 O THR A 14 9.091 -12.323 -18.356 1.00 1.31 O ATOM 227 CB THR A 14 8.374 -14.870 -20.389 1.00 71.25 C ATOM 228 OG1 THR A 14 7.014 -14.463 -20.577 1.00 11.23 O ATOM 229 CG2 THR A 14 8.529 -16.333 -20.778 1.00 54.33 C ATOM 0 H THR A 14 6.758 -14.875 -18.485 1.00 72.13 H new ATOM 0 HA THR A 14 9.425 -15.475 -18.604 1.00 34.11 H new ATOM 0 HB THR A 14 9.023 -14.270 -21.026 1.00 71.25 H new ATOM 0 HG1 THR A 14 6.755 -14.608 -21.511 1.00 11.23 H new ATOM 0 HG21 THR A 14 8.226 -16.468 -21.816 1.00 54.33 H new ATOM 0 HG22 THR A 14 9.571 -16.632 -20.663 1.00 54.33 H new ATOM 0 HG23 THR A 14 7.902 -16.949 -20.134 1.00 54.33 H new ATOM 237 N PRO A 15 10.845 -13.384 -19.290 1.00 3.24 N ATOM 238 CA PRO A 15 11.732 -12.216 -19.268 1.00 33.42 C ATOM 239 C PRO A 15 11.298 -11.141 -20.258 1.00 2.20 C ATOM 240 O PRO A 15 11.556 -9.954 -20.052 1.00 62.51 O ATOM 241 CB PRO A 15 13.091 -12.796 -19.668 1.00 52.53 C ATOM 242 CG PRO A 15 12.765 -14.013 -20.462 1.00 73.13 C ATOM 243 CD PRO A 15 11.501 -14.569 -19.867 1.00 74.24 C ATOM 0 HA PRO A 15 11.734 -11.723 -18.296 1.00 33.42 H new ATOM 0 HB2 PRO A 15 13.668 -12.083 -20.256 1.00 52.53 H new ATOM 0 HB3 PRO A 15 13.689 -13.044 -18.791 1.00 52.53 H new ATOM 0 HG2 PRO A 15 12.625 -13.766 -21.515 1.00 73.13 H new ATOM 0 HG3 PRO A 15 13.574 -14.741 -20.410 1.00 73.13 H new ATOM 0 HD2 PRO A 15 10.877 -15.046 -20.623 1.00 74.24 H new ATOM 0 HD3 PRO A 15 11.712 -15.321 -19.107 1.00 74.24 H new ATOM 251 N ILE A 16 10.639 -11.563 -21.332 1.00 12.35 N ATOM 252 CA ILE A 16 10.169 -10.634 -22.352 1.00 74.53 C ATOM 253 C ILE A 16 8.943 -9.865 -21.873 1.00 15.13 C ATOM 254 O ILE A 16 8.769 -8.691 -22.197 1.00 51.15 O ATOM 255 CB ILE A 16 9.821 -11.367 -23.662 1.00 2.40 C ATOM 256 CG1 ILE A 16 11.083 -11.587 -24.499 1.00 22.14 C ATOM 257 CG2 ILE A 16 8.787 -10.578 -24.451 1.00 71.13 C ATOM 258 CD1 ILE A 16 11.128 -12.936 -25.181 1.00 33.30 C ATOM 0 H ILE A 16 10.419 -12.541 -21.518 1.00 12.35 H new ATOM 0 HA ILE A 16 10.983 -9.934 -22.541 1.00 74.53 H new ATOM 0 HB ILE A 16 9.397 -12.340 -23.415 1.00 2.40 H new ATOM 0 HG12 ILE A 16 11.149 -10.804 -25.255 1.00 22.14 H new ATOM 0 HG13 ILE A 16 11.958 -11.484 -23.857 1.00 22.14 H new ATOM 0 HG21 ILE A 16 8.551 -11.108 -25.374 1.00 71.13 H new ATOM 0 HG22 ILE A 16 7.881 -10.467 -23.855 1.00 71.13 H new ATOM 0 HG23 ILE A 16 9.187 -9.593 -24.691 1.00 71.13 H new ATOM 0 HD11 ILE A 16 12.050 -13.022 -25.756 1.00 33.30 H new ATOM 0 HD12 ILE A 16 11.094 -13.725 -24.430 1.00 33.30 H new ATOM 0 HD13 ILE A 16 10.273 -13.034 -25.849 1.00 33.30 H new ATOM 270 N GLU A 17 8.096 -10.535 -21.097 1.00 3.25 N ATOM 271 CA GLU A 17 6.887 -9.913 -20.571 1.00 54.32 C ATOM 272 C GLU A 17 7.218 -8.964 -19.423 1.00 15.21 C ATOM 273 O GLU A 17 6.602 -7.907 -19.279 1.00 60.14 O ATOM 274 CB GLU A 17 5.901 -10.983 -20.096 1.00 5.54 C ATOM 275 CG GLU A 17 5.265 -11.770 -21.228 1.00 70.52 C ATOM 276 CD GLU A 17 3.911 -12.341 -20.853 1.00 22.20 C ATOM 277 OE1 GLU A 17 2.890 -11.823 -21.352 1.00 45.31 O ATOM 278 OE2 GLU A 17 3.872 -13.305 -20.061 1.00 21.54 O ATOM 0 H GLU A 17 8.225 -11.508 -20.819 1.00 3.25 H new ATOM 0 HA GLU A 17 6.427 -9.337 -21.374 1.00 54.32 H new ATOM 0 HB2 GLU A 17 6.420 -11.674 -19.431 1.00 5.54 H new ATOM 0 HB3 GLU A 17 5.115 -10.506 -19.510 1.00 5.54 H new ATOM 0 HG2 GLU A 17 5.154 -11.123 -22.098 1.00 70.52 H new ATOM 0 HG3 GLU A 17 5.930 -12.583 -21.519 1.00 70.52 H new ATOM 285 N TYR A 18 8.193 -9.349 -18.608 1.00 11.04 N ATOM 286 CA TYR A 18 8.604 -8.535 -17.470 1.00 22.11 C ATOM 287 C TYR A 18 8.990 -7.129 -17.918 1.00 2.45 C ATOM 288 O TYR A 18 8.627 -6.141 -17.279 1.00 61.31 O ATOM 289 CB TYR A 18 9.780 -9.192 -16.745 1.00 33.15 C ATOM 290 CG TYR A 18 10.937 -8.253 -16.493 1.00 4.42 C ATOM 291 CD1 TYR A 18 12.098 -8.330 -17.253 1.00 0.10 C ATOM 292 CD2 TYR A 18 10.871 -7.289 -15.495 1.00 3.44 C ATOM 293 CE1 TYR A 18 13.159 -7.474 -17.026 1.00 73.23 C ATOM 294 CE2 TYR A 18 11.926 -6.428 -15.262 1.00 3.22 C ATOM 295 CZ TYR A 18 13.068 -6.525 -16.030 1.00 52.40 C ATOM 296 OH TYR A 18 14.122 -5.670 -15.800 1.00 55.14 O ATOM 0 H TYR A 18 8.714 -10.220 -18.714 1.00 11.04 H new ATOM 0 HA TYR A 18 7.759 -8.460 -16.785 1.00 22.11 H new ATOM 0 HB2 TYR A 18 9.432 -9.590 -15.792 1.00 33.15 H new ATOM 0 HB3 TYR A 18 10.132 -10.039 -17.334 1.00 33.15 H new ATOM 0 HD1 TYR A 18 12.172 -9.072 -18.035 1.00 0.10 H new ATOM 0 HD2 TYR A 18 9.979 -7.211 -14.891 1.00 3.44 H new ATOM 0 HE1 TYR A 18 14.054 -7.548 -17.625 1.00 73.23 H new ATOM 0 HE2 TYR A 18 11.857 -5.683 -14.483 1.00 3.22 H new ATOM 0 HH TYR A 18 14.096 -4.937 -16.450 1.00 55.14 H new ATOM 306 N GLU A 19 9.729 -7.047 -19.020 1.00 75.21 N ATOM 307 CA GLU A 19 10.164 -5.762 -19.554 1.00 23.03 C ATOM 308 C GLU A 19 8.975 -4.830 -19.768 1.00 72.53 C ATOM 309 O GLU A 19 9.080 -3.618 -19.581 1.00 52.12 O ATOM 310 CB GLU A 19 10.915 -5.960 -20.872 1.00 62.20 C ATOM 311 CG GLU A 19 12.402 -6.217 -20.693 1.00 20.31 C ATOM 312 CD GLU A 19 13.096 -6.558 -21.997 1.00 45.22 C ATOM 313 OE1 GLU A 19 13.030 -5.737 -22.936 1.00 55.11 O ATOM 314 OE2 GLU A 19 13.706 -7.644 -22.079 1.00 63.33 O ATOM 0 H GLU A 19 10.039 -7.855 -19.560 1.00 75.21 H new ATOM 0 HA GLU A 19 10.835 -5.304 -18.827 1.00 23.03 H new ATOM 0 HB2 GLU A 19 10.472 -6.798 -21.410 1.00 62.20 H new ATOM 0 HB3 GLU A 19 10.780 -5.075 -21.494 1.00 62.20 H new ATOM 0 HG2 GLU A 19 12.870 -5.334 -20.257 1.00 20.31 H new ATOM 0 HG3 GLU A 19 12.543 -7.035 -19.986 1.00 20.31 H new ATOM 321 N HIS A 20 7.843 -5.406 -20.163 1.00 25.21 N ATOM 322 CA HIS A 20 6.633 -4.628 -20.403 1.00 62.34 C ATOM 323 C HIS A 20 5.837 -4.449 -19.114 1.00 63.31 C ATOM 324 O HIS A 20 5.067 -3.499 -18.975 1.00 50.14 O ATOM 325 CB HIS A 20 5.765 -5.310 -21.462 1.00 5.12 C ATOM 326 CG HIS A 20 5.918 -4.722 -22.831 1.00 0.12 C ATOM 327 ND1 HIS A 20 4.992 -3.868 -23.390 1.00 55.35 N ATOM 328 CD2 HIS A 20 6.898 -4.868 -23.753 1.00 30.20 C ATOM 329 CE1 HIS A 20 5.394 -3.515 -24.598 1.00 61.34 C ATOM 330 NE2 HIS A 20 6.549 -4.109 -24.842 1.00 53.53 N ATOM 0 H HIS A 20 7.739 -6.408 -20.323 1.00 25.21 H new ATOM 0 HA HIS A 20 6.929 -3.644 -20.765 1.00 62.34 H new ATOM 0 HB2 HIS A 20 6.018 -6.370 -21.500 1.00 5.12 H new ATOM 0 HB3 HIS A 20 4.719 -5.243 -21.161 1.00 5.12 H new ATOM 0 HD2 HIS A 20 7.789 -5.470 -23.651 1.00 30.20 H new ATOM 0 HE1 HIS A 20 4.868 -2.854 -25.271 1.00 61.34 H new ATOM 0 HE2 HIS A 20 7.093 -4.018 -25.700 1.00 53.53 H new ATOM 338 N TYR A 21 6.028 -5.369 -18.175 1.00 1.45 N ATOM 339 CA TYR A 21 5.326 -5.314 -16.898 1.00 14.00 C ATOM 340 C TYR A 21 5.577 -3.984 -16.194 1.00 40.13 C ATOM 341 O TYR A 21 4.754 -3.520 -15.406 1.00 15.24 O ATOM 342 CB TYR A 21 5.767 -6.471 -15.999 1.00 53.54 C ATOM 343 CG TYR A 21 6.094 -6.048 -14.585 1.00 45.42 C ATOM 344 CD1 TYR A 21 5.150 -6.152 -13.572 1.00 32.05 C ATOM 345 CD2 TYR A 21 7.348 -5.543 -14.263 1.00 10.32 C ATOM 346 CE1 TYR A 21 5.444 -5.766 -12.278 1.00 63.21 C ATOM 347 CE2 TYR A 21 7.652 -5.156 -12.972 1.00 12.11 C ATOM 348 CZ TYR A 21 6.697 -5.269 -11.983 1.00 73.32 C ATOM 349 OH TYR A 21 6.995 -4.884 -10.696 1.00 41.34 O ATOM 0 H TYR A 21 6.663 -6.161 -18.274 1.00 1.45 H new ATOM 0 HA TYR A 21 4.258 -5.403 -17.096 1.00 14.00 H new ATOM 0 HB2 TYR A 21 4.976 -7.221 -15.971 1.00 53.54 H new ATOM 0 HB3 TYR A 21 6.643 -6.948 -16.438 1.00 53.54 H new ATOM 0 HD1 TYR A 21 4.169 -6.541 -13.799 1.00 32.05 H new ATOM 0 HD2 TYR A 21 8.098 -5.451 -15.035 1.00 10.32 H new ATOM 0 HE1 TYR A 21 4.698 -5.853 -11.502 1.00 63.21 H new ATOM 0 HE2 TYR A 21 8.632 -4.767 -12.738 1.00 12.11 H new ATOM 0 HH TYR A 21 7.918 -4.558 -10.658 1.00 41.34 H new ATOM 359 N VAL A 22 6.722 -3.374 -16.486 1.00 73.53 N ATOM 360 CA VAL A 22 7.083 -2.097 -15.884 1.00 51.31 C ATOM 361 C VAL A 22 6.421 -0.936 -16.619 1.00 31.43 C ATOM 362 O VAL A 22 6.303 0.166 -16.083 1.00 33.10 O ATOM 363 CB VAL A 22 8.609 -1.887 -15.885 1.00 72.13 C ATOM 364 CG1 VAL A 22 8.962 -0.531 -15.294 1.00 41.23 C ATOM 365 CG2 VAL A 22 9.301 -3.007 -15.123 1.00 14.25 C ATOM 0 H VAL A 22 7.415 -3.744 -17.136 1.00 73.53 H new ATOM 0 HA VAL A 22 6.728 -2.121 -14.854 1.00 51.31 H new ATOM 0 HB VAL A 22 8.961 -1.909 -16.916 1.00 72.13 H new ATOM 0 HG11 VAL A 22 10.044 -0.401 -15.303 1.00 41.23 H new ATOM 0 HG12 VAL A 22 8.497 0.257 -15.887 1.00 41.23 H new ATOM 0 HG13 VAL A 22 8.599 -0.476 -14.268 1.00 41.23 H new ATOM 0 HG21 VAL A 22 10.378 -2.843 -15.134 1.00 14.25 H new ATOM 0 HG22 VAL A 22 8.946 -3.019 -14.092 1.00 14.25 H new ATOM 0 HG23 VAL A 22 9.075 -3.963 -15.596 1.00 14.25 H new ATOM 375 N LYS A 23 5.990 -1.191 -17.849 1.00 73.43 N ATOM 376 CA LYS A 23 5.337 -0.169 -18.659 1.00 21.40 C ATOM 377 C LYS A 23 4.098 0.373 -17.955 1.00 14.42 C ATOM 378 O LYS A 23 3.799 1.566 -18.033 1.00 30.50 O ATOM 379 CB LYS A 23 4.951 -0.741 -20.025 1.00 63.21 C ATOM 380 CG LYS A 23 6.140 -1.215 -20.844 1.00 34.23 C ATOM 381 CD LYS A 23 6.852 -0.054 -21.516 1.00 42.04 C ATOM 382 CE LYS A 23 7.470 -0.472 -22.842 1.00 50.30 C ATOM 383 NZ LYS A 23 8.499 0.500 -23.305 1.00 51.12 N ATOM 0 H LYS A 23 6.081 -2.097 -18.308 1.00 73.43 H new ATOM 0 HA LYS A 23 6.041 0.651 -18.801 1.00 21.40 H new ATOM 0 HB2 LYS A 23 4.265 -1.575 -19.879 1.00 63.21 H new ATOM 0 HB3 LYS A 23 4.412 0.020 -20.589 1.00 63.21 H new ATOM 0 HG2 LYS A 23 6.839 -1.747 -20.198 1.00 34.23 H new ATOM 0 HG3 LYS A 23 5.803 -1.923 -21.601 1.00 34.23 H new ATOM 0 HD2 LYS A 23 6.146 0.760 -21.683 1.00 42.04 H new ATOM 0 HD3 LYS A 23 7.630 0.329 -20.855 1.00 42.04 H new ATOM 0 HE2 LYS A 23 7.923 -1.458 -22.737 1.00 50.30 H new ATOM 0 HE3 LYS A 23 6.688 -0.559 -23.596 1.00 50.30 H new ATOM 0 HZ1 LYS A 23 8.896 0.180 -24.211 1.00 51.12 H new ATOM 0 HZ2 LYS A 23 8.062 1.435 -23.430 1.00 51.12 H new ATOM 0 HZ3 LYS A 23 9.259 0.565 -22.598 1.00 51.12 H new ATOM 397 N HIS A 24 3.380 -0.508 -17.266 1.00 60.51 N ATOM 398 CA HIS A 24 2.174 -0.117 -16.546 1.00 14.31 C ATOM 399 C HIS A 24 2.525 0.619 -15.256 1.00 44.15 C ATOM 400 O HIS A 24 1.816 1.535 -14.839 1.00 14.05 O ATOM 401 CB HIS A 24 1.321 -1.346 -16.229 1.00 44.01 C ATOM 402 CG HIS A 24 0.502 -1.202 -14.984 1.00 10.12 C ATOM 403 ND1 HIS A 24 -0.379 -0.161 -14.779 1.00 34.40 N ATOM 404 CD2 HIS A 24 0.432 -1.976 -13.875 1.00 44.33 C ATOM 405 CE1 HIS A 24 -0.954 -0.300 -13.598 1.00 33.43 C ATOM 406 NE2 HIS A 24 -0.479 -1.394 -13.029 1.00 53.12 N ATOM 0 H HIS A 24 3.613 -1.498 -17.191 1.00 60.51 H new ATOM 0 HA HIS A 24 1.603 0.557 -17.185 1.00 14.31 H new ATOM 0 HB2 HIS A 24 0.657 -1.544 -17.070 1.00 44.01 H new ATOM 0 HB3 HIS A 24 1.973 -2.214 -16.127 1.00 44.01 H new ATOM 0 HD2 HIS A 24 0.989 -2.883 -13.690 1.00 44.33 H new ATOM 0 HE1 HIS A 24 -1.688 0.367 -13.170 1.00 33.43 H new ATOM 0 HE2 HIS A 24 -0.746 -1.748 -12.111 1.00 53.12 H new ATOM 414 N LEU A 25 3.624 0.213 -14.630 1.00 60.41 N ATOM 415 CA LEU A 25 4.070 0.833 -13.387 1.00 70.32 C ATOM 416 C LEU A 25 4.198 2.344 -13.548 1.00 52.11 C ATOM 417 O LEU A 25 3.728 3.111 -12.707 1.00 20.53 O ATOM 418 CB LEU A 25 5.411 0.240 -12.951 1.00 33.43 C ATOM 419 CG LEU A 25 5.338 -1.009 -12.072 1.00 32.43 C ATOM 420 CD1 LEU A 25 4.049 -1.773 -12.334 1.00 51.45 C ATOM 421 CD2 LEU A 25 6.547 -1.902 -12.312 1.00 13.12 C ATOM 0 H LEU A 25 4.223 -0.543 -14.963 1.00 60.41 H new ATOM 0 HA LEU A 25 3.323 0.630 -12.620 1.00 70.32 H new ATOM 0 HB2 LEU A 25 5.986 -0.002 -13.845 1.00 33.43 H new ATOM 0 HB3 LEU A 25 5.967 1.007 -12.412 1.00 33.43 H new ATOM 0 HG LEU A 25 5.344 -0.695 -11.028 1.00 32.43 H new ATOM 0 HD11 LEU A 25 4.015 -2.658 -11.699 1.00 51.45 H new ATOM 0 HD12 LEU A 25 3.195 -1.134 -12.110 1.00 51.45 H new ATOM 0 HD13 LEU A 25 4.012 -2.075 -13.381 1.00 51.45 H new ATOM 0 HD21 LEU A 25 6.478 -2.786 -11.678 1.00 13.12 H new ATOM 0 HD22 LEU A 25 6.572 -2.207 -13.358 1.00 13.12 H new ATOM 0 HD23 LEU A 25 7.458 -1.354 -12.072 1.00 13.12 H new ATOM 433 N PHE A 26 4.835 2.766 -14.635 1.00 53.52 N ATOM 434 CA PHE A 26 5.023 4.187 -14.908 1.00 23.44 C ATOM 435 C PHE A 26 3.718 4.954 -14.722 1.00 14.13 C ATOM 436 O PHE A 26 3.722 6.123 -14.335 1.00 53.03 O ATOM 437 CB PHE A 26 5.549 4.389 -16.330 1.00 41.41 C ATOM 438 CG PHE A 26 6.863 3.708 -16.586 1.00 41.52 C ATOM 439 CD1 PHE A 26 6.993 2.789 -17.615 1.00 2.23 C ATOM 440 CD2 PHE A 26 7.968 3.987 -15.798 1.00 41.31 C ATOM 441 CE1 PHE A 26 8.201 2.161 -17.853 1.00 41.04 C ATOM 442 CE2 PHE A 26 9.178 3.363 -16.032 1.00 65.43 C ATOM 443 CZ PHE A 26 9.295 2.447 -17.060 1.00 51.53 C ATOM 0 H PHE A 26 5.230 2.145 -15.341 1.00 53.52 H new ATOM 0 HA PHE A 26 5.755 4.574 -14.199 1.00 23.44 H new ATOM 0 HB2 PHE A 26 4.811 4.014 -17.039 1.00 41.41 H new ATOM 0 HB3 PHE A 26 5.659 5.457 -16.520 1.00 41.41 H new ATOM 0 HD1 PHE A 26 6.141 2.561 -18.238 1.00 2.23 H new ATOM 0 HD2 PHE A 26 7.882 4.700 -14.992 1.00 41.31 H new ATOM 0 HE1 PHE A 26 8.289 1.447 -18.659 1.00 41.04 H new ATOM 0 HE2 PHE A 26 10.032 3.591 -15.412 1.00 65.43 H new ATOM 0 HZ PHE A 26 10.239 1.956 -17.243 1.00 51.53 H new ATOM 453 N ASP A 27 2.602 4.288 -15.000 1.00 44.21 N ATOM 454 CA ASP A 27 1.289 4.906 -14.864 1.00 15.25 C ATOM 455 C ASP A 27 1.152 5.599 -13.511 1.00 72.03 C ATOM 456 O ASP A 27 0.770 6.767 -13.437 1.00 52.35 O ATOM 457 CB ASP A 27 0.188 3.856 -15.026 1.00 42.43 C ATOM 458 CG ASP A 27 -1.191 4.476 -15.138 1.00 60.12 C ATOM 459 OD1 ASP A 27 -1.424 5.237 -16.101 1.00 5.33 O ATOM 460 OD2 ASP A 27 -2.038 4.199 -14.264 1.00 31.31 O ATOM 0 H ASP A 27 2.581 3.320 -15.321 1.00 44.21 H new ATOM 0 HA ASP A 27 1.185 5.655 -15.649 1.00 15.25 H new ATOM 0 HB2 ASP A 27 0.388 3.258 -15.915 1.00 42.43 H new ATOM 0 HB3 ASP A 27 0.210 3.177 -14.174 1.00 42.43 H new ATOM 465 N ILE A 28 1.465 4.871 -12.445 1.00 31.21 N ATOM 466 CA ILE A 28 1.377 5.416 -11.096 1.00 32.32 C ATOM 467 C ILE A 28 2.747 5.852 -10.589 1.00 1.14 C ATOM 468 O ILE A 28 2.856 6.763 -9.769 1.00 40.33 O ATOM 469 CB ILE A 28 0.780 4.391 -10.113 1.00 4.13 C ATOM 470 CG1 ILE A 28 1.812 3.311 -9.780 1.00 74.31 C ATOM 471 CG2 ILE A 28 -0.479 3.768 -10.697 1.00 25.44 C ATOM 472 CD1 ILE A 28 1.266 2.204 -8.905 1.00 62.35 C ATOM 0 H ILE A 28 1.782 3.902 -12.489 1.00 31.21 H new ATOM 0 HA ILE A 28 0.719 6.283 -11.148 1.00 32.32 H new ATOM 0 HB ILE A 28 0.512 4.907 -9.191 1.00 4.13 H new ATOM 0 HG12 ILE A 28 2.186 2.879 -10.708 1.00 74.31 H new ATOM 0 HG13 ILE A 28 2.662 3.774 -9.279 1.00 74.31 H new ATOM 0 HG21 ILE A 28 -0.889 3.046 -9.991 1.00 25.44 H new ATOM 0 HG22 ILE A 28 -1.216 4.548 -10.888 1.00 25.44 H new ATOM 0 HG23 ILE A 28 -0.235 3.263 -11.632 1.00 25.44 H new ATOM 0 HD11 ILE A 28 2.051 1.474 -8.709 1.00 62.35 H new ATOM 0 HD12 ILE A 28 0.918 2.624 -7.961 1.00 62.35 H new ATOM 0 HD13 ILE A 28 0.435 1.715 -9.413 1.00 62.35 H new ATOM 484 N GLY A 29 3.792 5.196 -11.084 1.00 21.44 N ATOM 485 CA GLY A 29 5.142 5.531 -10.671 1.00 23.15 C ATOM 486 C GLY A 29 5.689 4.566 -9.637 1.00 51.11 C ATOM 487 O GLY A 29 6.565 4.922 -8.850 1.00 31.25 O ATOM 0 H GLY A 29 3.728 4.438 -11.764 1.00 21.44 H new ATOM 0 HA2 GLY A 29 5.796 5.533 -11.543 1.00 23.15 H new ATOM 0 HA3 GLY A 29 5.153 6.541 -10.262 1.00 23.15 H new ATOM 491 N GLU A 30 5.170 3.342 -9.639 1.00 14.40 N ATOM 492 CA GLU A 30 5.610 2.325 -8.692 1.00 63.20 C ATOM 493 C GLU A 30 7.115 2.094 -8.803 1.00 34.42 C ATOM 494 O GLU A 30 7.871 2.406 -7.882 1.00 75.13 O ATOM 495 CB GLU A 30 4.862 1.012 -8.935 1.00 3.31 C ATOM 496 CG GLU A 30 4.196 0.452 -7.689 1.00 62.15 C ATOM 497 CD GLU A 30 5.138 -0.393 -6.854 1.00 62.32 C ATOM 498 OE1 GLU A 30 5.903 0.186 -6.054 1.00 54.02 O ATOM 499 OE2 GLU A 30 5.112 -1.633 -7.000 1.00 75.05 O ATOM 0 H GLU A 30 4.445 3.031 -10.286 1.00 14.40 H new ATOM 0 HA GLU A 30 5.387 2.681 -7.686 1.00 63.20 H new ATOM 0 HB2 GLU A 30 4.104 1.172 -9.701 1.00 3.31 H new ATOM 0 HB3 GLU A 30 5.560 0.273 -9.327 1.00 3.31 H new ATOM 0 HG2 GLU A 30 3.818 1.275 -7.083 1.00 62.15 H new ATOM 0 HG3 GLU A 30 3.336 -0.150 -7.981 1.00 62.15 H new ATOM 506 N ILE A 31 7.541 1.544 -9.935 1.00 11.20 N ATOM 507 CA ILE A 31 8.954 1.272 -10.167 1.00 30.45 C ATOM 508 C ILE A 31 9.519 2.183 -11.250 1.00 44.32 C ATOM 509 O ILE A 31 8.864 2.449 -12.258 1.00 42.25 O ATOM 510 CB ILE A 31 9.185 -0.196 -10.574 1.00 12.41 C ATOM 511 CG1 ILE A 31 8.992 -1.119 -9.369 1.00 53.30 C ATOM 512 CG2 ILE A 31 10.577 -0.369 -11.163 1.00 53.01 C ATOM 513 CD1 ILE A 31 7.540 -1.382 -9.036 1.00 72.45 C ATOM 0 H ILE A 31 6.928 1.278 -10.706 1.00 11.20 H new ATOM 0 HA ILE A 31 9.471 1.466 -9.227 1.00 30.45 H new ATOM 0 HB ILE A 31 8.453 -0.466 -11.335 1.00 12.41 H new ATOM 0 HG12 ILE A 31 9.489 -2.069 -9.566 1.00 53.30 H new ATOM 0 HG13 ILE A 31 9.481 -0.677 -8.501 1.00 53.30 H new ATOM 0 HG21 ILE A 31 10.725 -1.411 -11.446 1.00 53.01 H new ATOM 0 HG22 ILE A 31 10.681 0.264 -12.044 1.00 53.01 H new ATOM 0 HG23 ILE A 31 11.324 -0.084 -10.422 1.00 53.01 H new ATOM 0 HD11 ILE A 31 7.479 -2.044 -8.172 1.00 72.45 H new ATOM 0 HD12 ILE A 31 7.043 -0.439 -8.807 1.00 72.45 H new ATOM 0 HD13 ILE A 31 7.051 -1.853 -9.889 1.00 72.45 H new ATOM 525 N THR A 32 10.742 2.659 -11.037 1.00 3.42 N ATOM 526 CA THR A 32 11.397 3.541 -11.995 1.00 23.20 C ATOM 527 C THR A 32 12.165 2.742 -13.042 1.00 31.43 C ATOM 528 O THR A 32 12.434 1.554 -12.858 1.00 14.34 O ATOM 529 CB THR A 32 12.366 4.511 -11.294 1.00 45.41 C ATOM 530 OG1 THR A 32 13.491 3.792 -10.776 1.00 32.13 O ATOM 531 CG2 THR A 32 11.667 5.252 -10.164 1.00 44.32 C ATOM 0 H THR A 32 11.299 2.448 -10.209 1.00 3.42 H new ATOM 0 HA THR A 32 10.611 4.115 -12.485 1.00 23.20 H new ATOM 0 HB THR A 32 12.709 5.240 -12.028 1.00 45.41 H new ATOM 0 HG1 THR A 32 14.103 4.417 -10.333 1.00 32.13 H new ATOM 0 HG21 THR A 32 12.371 5.931 -9.684 1.00 44.32 H new ATOM 0 HG22 THR A 32 10.830 5.822 -10.566 1.00 44.32 H new ATOM 0 HG23 THR A 32 11.298 4.534 -9.431 1.00 44.32 H new ATOM 539 N LYS A 33 12.517 3.400 -14.141 1.00 72.20 N ATOM 540 CA LYS A 33 13.256 2.752 -15.218 1.00 21.32 C ATOM 541 C LYS A 33 14.535 2.110 -14.690 1.00 21.30 C ATOM 542 O LYS A 33 15.005 1.109 -15.229 1.00 64.32 O ATOM 543 CB LYS A 33 13.596 3.765 -16.313 1.00 11.31 C ATOM 544 CG LYS A 33 12.421 4.103 -17.215 1.00 24.11 C ATOM 545 CD LYS A 33 11.650 5.306 -16.699 1.00 34.32 C ATOM 546 CE LYS A 33 12.519 6.554 -16.667 1.00 34.43 C ATOM 547 NZ LYS A 33 11.865 7.702 -17.354 1.00 4.14 N ATOM 0 H LYS A 33 12.302 4.383 -14.310 1.00 72.20 H new ATOM 0 HA LYS A 33 12.624 1.970 -15.639 1.00 21.32 H new ATOM 0 HB2 LYS A 33 13.962 4.681 -15.848 1.00 11.31 H new ATOM 0 HB3 LYS A 33 14.409 3.370 -16.922 1.00 11.31 H new ATOM 0 HG2 LYS A 33 12.782 4.306 -18.223 1.00 24.11 H new ATOM 0 HG3 LYS A 33 11.754 3.244 -17.282 1.00 24.11 H new ATOM 0 HD2 LYS A 33 10.782 5.482 -17.334 1.00 34.32 H new ATOM 0 HD3 LYS A 33 11.275 5.097 -15.697 1.00 34.32 H new ATOM 0 HE2 LYS A 33 12.731 6.823 -15.632 1.00 34.43 H new ATOM 0 HE3 LYS A 33 13.476 6.343 -17.144 1.00 34.43 H new ATOM 0 HZ1 LYS A 33 12.488 8.533 -17.311 1.00 4.14 H new ATOM 0 HZ2 LYS A 33 11.686 7.455 -18.348 1.00 4.14 H new ATOM 0 HZ3 LYS A 33 10.964 7.920 -16.883 1.00 4.14 H new ATOM 561 N GLU A 34 15.091 2.692 -13.632 1.00 44.03 N ATOM 562 CA GLU A 34 16.316 2.175 -13.032 1.00 73.13 C ATOM 563 C GLU A 34 16.213 0.671 -12.796 1.00 73.22 C ATOM 564 O GLU A 34 17.196 -0.059 -12.928 1.00 44.31 O ATOM 565 CB GLU A 34 16.605 2.891 -11.711 1.00 54.03 C ATOM 566 CG GLU A 34 17.533 2.117 -10.790 1.00 13.51 C ATOM 567 CD GLU A 34 18.468 3.022 -10.011 1.00 33.24 C ATOM 568 OE1 GLU A 34 18.011 4.088 -9.547 1.00 44.13 O ATOM 569 OE2 GLU A 34 19.655 2.664 -9.864 1.00 70.21 O ATOM 0 H GLU A 34 14.713 3.521 -13.173 1.00 44.03 H new ATOM 0 HA GLU A 34 17.136 2.362 -13.725 1.00 73.13 H new ATOM 0 HB2 GLU A 34 17.047 3.864 -11.924 1.00 54.03 H new ATOM 0 HB3 GLU A 34 15.663 3.075 -11.193 1.00 54.03 H new ATOM 0 HG2 GLU A 34 16.938 1.528 -10.092 1.00 13.51 H new ATOM 0 HG3 GLU A 34 18.121 1.414 -11.380 1.00 13.51 H new ATOM 576 N LEU A 35 15.016 0.214 -12.446 1.00 33.31 N ATOM 577 CA LEU A 35 14.783 -1.204 -12.190 1.00 54.54 C ATOM 578 C LEU A 35 14.588 -1.968 -13.496 1.00 44.52 C ATOM 579 O LEU A 35 15.212 -3.006 -13.718 1.00 53.14 O ATOM 580 CB LEU A 35 13.557 -1.385 -11.293 1.00 24.42 C ATOM 581 CG LEU A 35 13.789 -2.145 -9.986 1.00 63.12 C ATOM 582 CD1 LEU A 35 14.600 -1.301 -9.015 1.00 33.23 C ATOM 583 CD2 LEU A 35 12.462 -2.552 -9.363 1.00 60.21 C ATOM 0 H LEU A 35 14.192 0.804 -12.333 1.00 33.31 H new ATOM 0 HA LEU A 35 15.660 -1.606 -11.683 1.00 54.54 H new ATOM 0 HB2 LEU A 35 13.160 -0.399 -11.051 1.00 24.42 H new ATOM 0 HB3 LEU A 35 12.789 -1.908 -11.863 1.00 24.42 H new ATOM 0 HG LEU A 35 14.355 -3.050 -10.209 1.00 63.12 H new ATOM 0 HD11 LEU A 35 14.755 -1.858 -8.091 1.00 33.23 H new ATOM 0 HD12 LEU A 35 15.565 -1.061 -9.460 1.00 33.23 H new ATOM 0 HD13 LEU A 35 14.061 -0.379 -8.797 1.00 33.23 H new ATOM 0 HD21 LEU A 35 12.646 -3.092 -8.434 1.00 60.21 H new ATOM 0 HD22 LEU A 35 11.870 -1.661 -9.154 1.00 60.21 H new ATOM 0 HD23 LEU A 35 11.918 -3.195 -10.054 1.00 60.21 H new ATOM 595 N TYR A 36 13.722 -1.446 -14.357 1.00 41.25 N ATOM 596 CA TYR A 36 13.446 -2.079 -15.642 1.00 13.34 C ATOM 597 C TYR A 36 14.739 -2.358 -16.401 1.00 21.32 C ATOM 598 O TYR A 36 14.875 -3.391 -17.058 1.00 3.12 O ATOM 599 CB TYR A 36 12.528 -1.191 -16.484 1.00 63.13 C ATOM 600 CG TYR A 36 12.612 -1.470 -17.968 1.00 52.01 C ATOM 601 CD1 TYR A 36 13.503 -0.774 -18.776 1.00 74.23 C ATOM 602 CD2 TYR A 36 11.800 -2.428 -18.562 1.00 33.11 C ATOM 603 CE1 TYR A 36 13.582 -1.025 -20.133 1.00 21.04 C ATOM 604 CE2 TYR A 36 11.873 -2.687 -19.917 1.00 4.52 C ATOM 605 CZ TYR A 36 12.766 -1.982 -20.698 1.00 32.40 C ATOM 606 OH TYR A 36 12.841 -2.236 -22.048 1.00 42.14 O ATOM 0 H TYR A 36 13.199 -0.587 -14.189 1.00 41.25 H new ATOM 0 HA TYR A 36 12.947 -3.029 -15.451 1.00 13.34 H new ATOM 0 HB2 TYR A 36 11.499 -1.331 -16.154 1.00 63.13 H new ATOM 0 HB3 TYR A 36 12.782 -0.146 -16.304 1.00 63.13 H new ATOM 0 HD1 TYR A 36 14.144 -0.025 -18.336 1.00 74.23 H new ATOM 0 HD2 TYR A 36 11.099 -2.980 -17.954 1.00 33.11 H new ATOM 0 HE1 TYR A 36 14.279 -0.474 -20.747 1.00 21.04 H new ATOM 0 HE2 TYR A 36 11.235 -3.436 -20.362 1.00 4.52 H new ATOM 0 HH TYR A 36 12.200 -2.939 -22.285 1.00 42.14 H new ATOM 616 N ILE A 37 15.686 -1.431 -16.305 1.00 30.12 N ATOM 617 CA ILE A 37 16.969 -1.578 -16.980 1.00 42.43 C ATOM 618 C ILE A 37 17.913 -2.470 -16.181 1.00 13.32 C ATOM 619 O ILE A 37 18.454 -3.443 -16.704 1.00 32.11 O ATOM 620 CB ILE A 37 17.644 -0.212 -17.210 1.00 75.22 C ATOM 621 CG1 ILE A 37 16.904 0.570 -18.297 1.00 74.15 C ATOM 622 CG2 ILE A 37 19.105 -0.400 -17.587 1.00 64.23 C ATOM 623 CD1 ILE A 37 16.296 1.864 -17.804 1.00 3.25 C ATOM 0 H ILE A 37 15.589 -0.570 -15.766 1.00 30.12 H new ATOM 0 HA ILE A 37 16.766 -2.042 -17.945 1.00 42.43 H new ATOM 0 HB ILE A 37 17.599 0.360 -16.283 1.00 75.22 H new ATOM 0 HG12 ILE A 37 17.596 0.790 -19.110 1.00 74.15 H new ATOM 0 HG13 ILE A 37 16.115 -0.058 -18.711 1.00 74.15 H new ATOM 0 HG21 ILE A 37 19.568 0.574 -17.746 1.00 64.23 H new ATOM 0 HG22 ILE A 37 19.624 -0.921 -16.783 1.00 64.23 H new ATOM 0 HG23 ILE A 37 19.172 -0.987 -18.503 1.00 64.23 H new ATOM 0 HD11 ILE A 37 15.788 2.364 -18.628 1.00 3.25 H new ATOM 0 HD12 ILE A 37 15.579 1.650 -17.012 1.00 3.25 H new ATOM 0 HD13 ILE A 37 17.083 2.511 -17.416 1.00 3.25 H new ATOM 635 N GLU A 38 18.103 -2.131 -14.909 1.00 44.04 N ATOM 636 CA GLU A 38 18.981 -2.903 -14.037 1.00 41.44 C ATOM 637 C GLU A 38 18.629 -4.387 -14.086 1.00 15.41 C ATOM 638 O GLU A 38 19.463 -5.224 -14.433 1.00 11.41 O ATOM 639 CB GLU A 38 18.885 -2.391 -12.598 1.00 61.25 C ATOM 640 CG GLU A 38 19.701 -3.205 -11.608 1.00 13.23 C ATOM 641 CD GLU A 38 20.375 -2.342 -10.559 1.00 50.52 C ATOM 642 OE1 GLU A 38 19.935 -2.376 -9.391 1.00 22.43 O ATOM 643 OE2 GLU A 38 21.341 -1.631 -10.907 1.00 25.45 O ATOM 0 H GLU A 38 17.661 -1.328 -14.460 1.00 44.04 H new ATOM 0 HA GLU A 38 20.004 -2.779 -14.392 1.00 41.44 H new ATOM 0 HB2 GLU A 38 19.220 -1.354 -12.567 1.00 61.25 H new ATOM 0 HB3 GLU A 38 17.840 -2.398 -12.288 1.00 61.25 H new ATOM 0 HG2 GLU A 38 19.051 -3.928 -11.115 1.00 13.23 H new ATOM 0 HG3 GLU A 38 20.459 -3.773 -12.148 1.00 13.23 H new ATOM 650 N LEU A 39 17.388 -4.705 -13.735 1.00 75.33 N ATOM 651 CA LEU A 39 16.923 -6.088 -13.738 1.00 20.31 C ATOM 652 C LEU A 39 17.062 -6.707 -15.125 1.00 54.44 C ATOM 653 O LEU A 39 17.366 -7.892 -15.260 1.00 42.31 O ATOM 654 CB LEU A 39 15.465 -6.158 -13.279 1.00 65.21 C ATOM 655 CG LEU A 39 15.237 -6.157 -11.767 1.00 71.02 C ATOM 656 CD1 LEU A 39 15.862 -4.924 -11.134 1.00 24.02 C ATOM 657 CD2 LEU A 39 13.750 -6.224 -11.453 1.00 35.14 C ATOM 0 H LEU A 39 16.686 -4.025 -13.445 1.00 75.33 H new ATOM 0 HA LEU A 39 17.543 -6.655 -13.044 1.00 20.31 H new ATOM 0 HB2 LEU A 39 14.929 -5.311 -13.708 1.00 65.21 H new ATOM 0 HB3 LEU A 39 15.017 -7.061 -13.693 1.00 65.21 H new ATOM 0 HG LEU A 39 15.718 -7.040 -11.345 1.00 71.02 H new ATOM 0 HD11 LEU A 39 15.690 -4.940 -10.058 1.00 24.02 H new ATOM 0 HD12 LEU A 39 16.934 -4.918 -11.330 1.00 24.02 H new ATOM 0 HD13 LEU A 39 15.411 -4.028 -11.560 1.00 24.02 H new ATOM 0 HD21 LEU A 39 13.606 -6.222 -10.373 1.00 35.14 H new ATOM 0 HD22 LEU A 39 13.247 -5.360 -11.887 1.00 35.14 H new ATOM 0 HD23 LEU A 39 13.330 -7.138 -11.874 1.00 35.14 H new ATOM 669 N SER A 40 16.838 -5.895 -16.154 1.00 71.42 N ATOM 670 CA SER A 40 16.936 -6.363 -17.532 1.00 23.01 C ATOM 671 C SER A 40 18.340 -6.881 -17.831 1.00 32.22 C ATOM 672 O SER A 40 18.507 -7.959 -18.401 1.00 21.32 O ATOM 673 CB SER A 40 16.579 -5.235 -18.502 1.00 62.53 C ATOM 674 OG SER A 40 17.347 -5.323 -19.690 1.00 42.50 O ATOM 0 H SER A 40 16.588 -4.911 -16.059 1.00 71.42 H new ATOM 0 HA SER A 40 16.230 -7.183 -17.663 1.00 23.01 H new ATOM 0 HB2 SER A 40 15.518 -5.283 -18.747 1.00 62.53 H new ATOM 0 HB3 SER A 40 16.752 -4.271 -18.024 1.00 62.53 H new ATOM 0 HG SER A 40 17.099 -4.592 -20.294 1.00 42.50 H new ATOM 680 N SER A 41 19.346 -6.105 -17.442 1.00 12.44 N ATOM 681 CA SER A 41 20.736 -6.482 -17.671 1.00 14.13 C ATOM 682 C SER A 41 21.154 -7.610 -16.733 1.00 31.13 C ATOM 683 O SER A 41 21.806 -7.377 -15.715 1.00 45.52 O ATOM 684 CB SER A 41 21.653 -5.274 -17.474 1.00 42.54 C ATOM 685 OG SER A 41 21.496 -4.338 -18.527 1.00 4.31 O ATOM 0 H SER A 41 19.225 -5.211 -16.966 1.00 12.44 H new ATOM 0 HA SER A 41 20.827 -6.834 -18.698 1.00 14.13 H new ATOM 0 HB2 SER A 41 21.429 -4.795 -16.521 1.00 42.54 H new ATOM 0 HB3 SER A 41 22.691 -5.605 -17.429 1.00 42.54 H new ATOM 0 HG SER A 41 22.091 -3.574 -18.377 1.00 4.31 H new ATOM 691 N ASP A 42 20.773 -8.834 -17.083 1.00 2.40 N ATOM 692 CA ASP A 42 21.109 -10.000 -16.274 1.00 52.31 C ATOM 693 C ASP A 42 21.771 -11.079 -17.125 1.00 11.00 C ATOM 694 O ASP A 42 21.460 -11.230 -18.307 1.00 63.04 O ATOM 695 CB ASP A 42 19.854 -10.560 -15.603 1.00 73.14 C ATOM 696 CG ASP A 42 20.037 -10.767 -14.113 1.00 10.22 C ATOM 697 OD1 ASP A 42 21.055 -11.373 -13.718 1.00 62.23 O ATOM 698 OD2 ASP A 42 19.163 -10.321 -13.341 1.00 33.54 O ATOM 0 H ASP A 42 20.231 -9.044 -17.921 1.00 2.40 H new ATOM 0 HA ASP A 42 21.814 -9.687 -15.504 1.00 52.31 H new ATOM 0 HB2 ASP A 42 19.020 -9.879 -15.772 1.00 73.14 H new ATOM 0 HB3 ASP A 42 19.589 -11.509 -16.069 1.00 73.14 H new ATOM 703 N LEU A 43 22.685 -11.826 -16.517 1.00 22.53 N ATOM 704 CA LEU A 43 23.393 -12.892 -17.219 1.00 12.14 C ATOM 705 C LEU A 43 22.488 -14.103 -17.425 1.00 1.53 C ATOM 706 O LEU A 43 21.746 -14.496 -16.525 1.00 22.21 O ATOM 707 CB LEU A 43 24.642 -13.302 -16.437 1.00 44.23 C ATOM 708 CG LEU A 43 25.980 -12.862 -17.033 1.00 24.13 C ATOM 709 CD1 LEU A 43 27.120 -13.177 -16.076 1.00 13.13 C ATOM 710 CD2 LEU A 43 26.211 -13.533 -18.379 1.00 24.01 C ATOM 0 H LEU A 43 22.954 -11.714 -15.539 1.00 22.53 H new ATOM 0 HA LEU A 43 23.691 -12.514 -18.197 1.00 12.14 H new ATOM 0 HB2 LEU A 43 24.565 -12.896 -15.429 1.00 44.23 H new ATOM 0 HB3 LEU A 43 24.648 -14.388 -16.344 1.00 44.23 H new ATOM 0 HG LEU A 43 25.950 -11.783 -17.188 1.00 24.13 H new ATOM 0 HD11 LEU A 43 28.064 -12.857 -16.517 1.00 13.13 H new ATOM 0 HD12 LEU A 43 26.962 -12.650 -15.135 1.00 13.13 H new ATOM 0 HD13 LEU A 43 27.152 -14.250 -15.889 1.00 13.13 H new ATOM 0 HD21 LEU A 43 27.168 -13.208 -18.788 1.00 24.01 H new ATOM 0 HD22 LEU A 43 26.221 -14.615 -18.249 1.00 24.01 H new ATOM 0 HD23 LEU A 43 25.410 -13.257 -19.065 1.00 24.01 H new TER 722 LEU A 43