USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 356 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 ARG N :NH3+ -103:sc= 0.092 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.685 X(o=-0.69,f=-0.94) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.807 F(o=-2.6!,f=-0.81) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -177:sc= 0.104 (180deg=0.102) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0185 K(o=-0.018,f=-1.3) USER MOD Single : A 27 GLN : amide:sc= -2.81 K(o=-2.8,f=-5.8!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.0132 X(o=-0.013,f=-0.13) USER MOD Single : A 33 GLN : amide:sc= -0.438 X(o=-0.44,f=-0.44) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.521 -19.511 1.016 1.00 0.00 N ATOM 2 CA ARG A 1 2.913 -19.916 -0.322 1.00 0.00 C ATOM 3 C ARG A 1 4.114 -19.094 -0.796 1.00 0.00 C ATOM 4 O ARG A 1 4.545 -18.168 -0.111 1.00 0.00 O ATOM 5 CB ARG A 1 1.760 -19.736 -1.312 1.00 0.00 C ATOM 6 CG ARG A 1 1.010 -21.053 -1.525 1.00 0.00 C ATOM 7 CD ARG A 1 1.805 -21.997 -2.430 1.00 0.00 C ATOM 8 NE ARG A 1 1.100 -23.291 -2.555 1.00 0.00 N ATOM 9 CZ ARG A 1 1.105 -24.252 -1.606 1.00 0.00 C ATOM 10 NH1 ARG A 1 1.781 -24.069 -0.452 1.00 0.00 N ATOM 11 NH2 ARG A 1 0.440 -25.371 -1.824 1.00 0.00 N ATOM 0 H1 ARG A 1 2.857 -20.215 1.704 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.940 -18.585 1.235 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.485 -19.443 1.068 1.00 0.00 H new ATOM 0 HA ARG A 1 3.183 -20.971 -0.282 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.072 -18.977 -0.940 1.00 0.00 H new ATOM 0 HB3 ARG A 1 2.147 -19.375 -2.265 1.00 0.00 H new ATOM 0 HG2 ARG A 1 0.829 -21.532 -0.563 1.00 0.00 H new ATOM 0 HG3 ARG A 1 0.035 -20.853 -1.969 1.00 0.00 H new ATOM 0 HD2 ARG A 1 1.934 -21.547 -3.414 1.00 0.00 H new ATOM 0 HD3 ARG A 1 2.802 -22.155 -2.018 1.00 0.00 H new ATOM 0 HE ARG A 1 0.577 -23.469 -3.412 1.00 0.00 H new ATOM 0 HH11 ARG A 1 2.292 -23.201 -0.293 1.00 0.00 H new ATOM 0 HH12 ARG A 1 1.781 -24.799 0.261 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -0.068 -25.500 -2.699 1.00 0.00 H new ATOM 0 HH22 ARG A 1 0.434 -26.107 -1.117 1.00 0.00 H new ATOM 24 N GLN A 2 4.620 -19.463 -1.964 1.00 0.00 N ATOM 25 CA GLN A 2 5.762 -18.772 -2.535 1.00 0.00 C ATOM 26 C GLN A 2 6.980 -18.913 -1.620 1.00 0.00 C ATOM 27 O GLN A 2 7.585 -17.916 -1.228 1.00 0.00 O ATOM 28 CB GLN A 2 5.439 -17.300 -2.796 1.00 0.00 C ATOM 29 CG GLN A 2 4.190 -17.158 -3.668 1.00 0.00 C ATOM 30 CD GLN A 2 3.771 -15.692 -3.792 1.00 0.00 C ATOM 31 OE1 GLN A 2 4.030 -14.870 -2.929 1.00 0.00 O ATOM 32 NE2 GLN A 2 3.110 -15.412 -4.913 1.00 0.00 N ATOM 0 H GLN A 2 4.260 -20.231 -2.530 1.00 0.00 H new ATOM 0 HA GLN A 2 5.998 -19.233 -3.494 1.00 0.00 H new ATOM 0 HB2 GLN A 2 5.285 -16.784 -1.848 1.00 0.00 H new ATOM 0 HB3 GLN A 2 6.286 -16.820 -3.287 1.00 0.00 H new ATOM 0 HG2 GLN A 2 4.385 -17.569 -4.658 1.00 0.00 H new ATOM 0 HG3 GLN A 2 3.374 -17.738 -3.237 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.927 -16.149 -5.594 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.787 -14.461 -5.091 1.00 0.00 H new ATOM 41 N ILE A 3 7.305 -20.158 -1.308 1.00 0.00 N ATOM 42 CA ILE A 3 8.440 -20.442 -0.446 1.00 0.00 C ATOM 43 C ILE A 3 9.668 -20.741 -1.309 1.00 0.00 C ATOM 44 O ILE A 3 10.734 -21.065 -0.788 1.00 0.00 O ATOM 45 CB ILE A 3 8.097 -21.558 0.542 1.00 0.00 C ATOM 46 CG1 ILE A 3 6.587 -21.795 0.599 1.00 0.00 C ATOM 47 CG2 ILE A 3 8.684 -21.266 1.925 1.00 0.00 C ATOM 48 CD1 ILE A 3 6.151 -22.810 -0.459 1.00 0.00 C ATOM 0 H ILE A 3 6.802 -20.982 -1.637 1.00 0.00 H new ATOM 0 HA ILE A 3 8.682 -19.572 0.164 1.00 0.00 H new ATOM 0 HB ILE A 3 8.555 -22.481 0.186 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.309 -22.155 1.590 1.00 0.00 H new ATOM 0 HG13 ILE A 3 6.061 -20.853 0.443 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.425 -22.075 2.608 1.00 0.00 H new ATOM 0 HG22 ILE A 3 9.769 -21.187 1.851 1.00 0.00 H new ATOM 0 HG23 ILE A 3 8.277 -20.328 2.303 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.073 -22.960 -0.397 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.409 -22.436 -1.450 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.660 -23.758 -0.285 1.00 0.00 H new ATOM 60 N LYS A 4 9.477 -20.621 -2.615 1.00 0.00 N ATOM 61 CA LYS A 4 10.555 -20.874 -3.555 1.00 0.00 C ATOM 62 C LYS A 4 11.164 -19.542 -3.996 1.00 0.00 C ATOM 63 O LYS A 4 11.946 -19.496 -4.946 1.00 0.00 O ATOM 64 CB LYS A 4 10.062 -21.740 -4.716 1.00 0.00 C ATOM 65 CG LYS A 4 10.089 -23.224 -4.344 1.00 0.00 C ATOM 66 CD LYS A 4 9.409 -24.071 -5.420 1.00 0.00 C ATOM 67 CE LYS A 4 7.893 -23.863 -5.405 1.00 0.00 C ATOM 68 NZ LYS A 4 7.417 -23.429 -6.738 1.00 0.00 N ATOM 0 H LYS A 4 8.592 -20.352 -3.044 1.00 0.00 H new ATOM 0 HA LYS A 4 11.351 -21.446 -3.077 1.00 0.00 H new ATOM 0 HB2 LYS A 4 9.047 -21.448 -4.987 1.00 0.00 H new ATOM 0 HB3 LYS A 4 10.687 -21.570 -5.592 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.121 -23.552 -4.216 1.00 0.00 H new ATOM 0 HG3 LYS A 4 9.587 -23.372 -3.388 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.806 -23.807 -6.400 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.637 -25.124 -5.257 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.396 -24.790 -5.118 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.630 -23.115 -4.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.386 -23.292 -6.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.878 -22.534 -6.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.651 -24.156 -7.444 1.00 0.00 H new ATOM 81 N ILE A 5 10.784 -18.489 -3.288 1.00 0.00 N ATOM 82 CA ILE A 5 11.282 -17.160 -3.595 1.00 0.00 C ATOM 83 C ILE A 5 12.628 -16.950 -2.897 1.00 0.00 C ATOM 84 O ILE A 5 13.679 -17.024 -3.532 1.00 0.00 O ATOM 85 CB ILE A 5 10.235 -16.100 -3.243 1.00 0.00 C ATOM 86 CG1 ILE A 5 8.836 -16.550 -3.669 1.00 0.00 C ATOM 87 CG2 ILE A 5 10.609 -14.742 -3.840 1.00 0.00 C ATOM 88 CD1 ILE A 5 8.643 -16.382 -5.178 1.00 0.00 C ATOM 0 H ILE A 5 10.136 -18.530 -2.501 1.00 0.00 H new ATOM 0 HA ILE A 5 11.458 -17.058 -4.666 1.00 0.00 H new ATOM 0 HB ILE A 5 10.218 -15.981 -2.160 1.00 0.00 H new ATOM 0 HG12 ILE A 5 8.686 -17.594 -3.393 1.00 0.00 H new ATOM 0 HG13 ILE A 5 8.084 -15.968 -3.135 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.849 -14.007 -3.575 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.574 -14.425 -3.446 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.670 -14.826 -4.925 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.641 -16.709 -5.455 1.00 0.00 H new ATOM 0 HD12 ILE A 5 8.770 -15.333 -5.447 1.00 0.00 H new ATOM 0 HD13 ILE A 5 9.381 -16.984 -5.708 1.00 0.00 H new ATOM 100 N TRP A 6 12.551 -16.693 -1.599 1.00 0.00 N ATOM 101 CA TRP A 6 13.751 -16.473 -0.808 1.00 0.00 C ATOM 102 C TRP A 6 14.325 -15.108 -1.192 1.00 0.00 C ATOM 103 O TRP A 6 14.434 -14.218 -0.350 1.00 0.00 O ATOM 104 CB TRP A 6 14.749 -17.616 -0.996 1.00 0.00 C ATOM 105 CG TRP A 6 14.140 -19.009 -0.824 1.00 0.00 C ATOM 106 CD1 TRP A 6 13.568 -19.530 0.270 1.00 0.00 C ATOM 107 CD2 TRP A 6 14.065 -20.044 -1.827 1.00 0.00 C ATOM 108 NE1 TRP A 6 13.131 -20.821 0.047 1.00 0.00 N ATOM 109 CE2 TRP A 6 13.443 -21.143 -1.268 1.00 0.00 C ATOM 110 CE3 TRP A 6 14.506 -20.052 -3.161 1.00 0.00 C ATOM 111 CZ2 TRP A 6 13.207 -22.331 -1.972 1.00 0.00 C ATOM 112 CZ3 TRP A 6 14.264 -21.246 -3.850 1.00 0.00 C ATOM 113 CH2 TRP A 6 13.639 -22.361 -3.304 1.00 0.00 C ATOM 0 H TRP A 6 11.678 -16.632 -1.076 1.00 0.00 H new ATOM 0 HA TRP A 6 13.516 -16.465 0.256 1.00 0.00 H new ATOM 0 HB2 TRP A 6 15.187 -17.542 -1.992 1.00 0.00 H new ATOM 0 HB3 TRP A 6 15.563 -17.496 -0.281 1.00 0.00 H new ATOM 0 HD1 TRP A 6 13.462 -19.006 1.208 1.00 0.00 H new ATOM 0 HE1 TRP A 6 12.665 -21.426 0.723 1.00 0.00 H new ATOM 0 HE3 TRP A 6 14.993 -19.204 -3.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 12.719 -23.178 -1.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 14.586 -21.305 -4.879 1.00 0.00 H new ATOM 0 HH2 TRP A 6 13.487 -23.246 -3.904 1.00 0.00 H new ATOM 124 N PHE A 7 14.678 -14.986 -2.464 1.00 0.00 N ATOM 125 CA PHE A 7 15.238 -13.744 -2.969 1.00 0.00 C ATOM 126 C PHE A 7 14.133 -12.765 -3.367 1.00 0.00 C ATOM 127 O PHE A 7 14.292 -11.993 -4.312 1.00 0.00 O ATOM 128 CB PHE A 7 16.061 -14.098 -4.209 1.00 0.00 C ATOM 129 CG PHE A 7 15.233 -14.219 -5.491 1.00 0.00 C ATOM 130 CD1 PHE A 7 13.927 -14.591 -5.424 1.00 0.00 C ATOM 131 CD2 PHE A 7 15.805 -13.956 -6.697 1.00 0.00 C ATOM 132 CE1 PHE A 7 13.159 -14.704 -6.613 1.00 0.00 C ATOM 133 CE2 PHE A 7 15.036 -14.068 -7.886 1.00 0.00 C ATOM 134 CZ PHE A 7 13.730 -14.439 -7.819 1.00 0.00 C ATOM 0 H PHE A 7 14.587 -15.727 -3.159 1.00 0.00 H new ATOM 0 HA PHE A 7 15.845 -13.269 -2.199 1.00 0.00 H new ATOM 0 HB2 PHE A 7 16.827 -13.336 -4.354 1.00 0.00 H new ATOM 0 HB3 PHE A 7 16.578 -15.041 -4.032 1.00 0.00 H new ATOM 0 HD1 PHE A 7 13.474 -14.801 -4.466 1.00 0.00 H new ATOM 0 HD2 PHE A 7 16.843 -13.662 -6.750 1.00 0.00 H new ATOM 0 HE1 PHE A 7 12.122 -15.000 -6.560 1.00 0.00 H new ATOM 0 HE2 PHE A 7 15.489 -13.858 -8.844 1.00 0.00 H new ATOM 0 HZ PHE A 7 13.146 -14.523 -8.723 1.00 0.00 H new ATOM 144 N GLN A 8 13.037 -12.826 -2.625 1.00 0.00 N ATOM 145 CA GLN A 8 11.905 -11.954 -2.888 1.00 0.00 C ATOM 146 C GLN A 8 10.753 -12.276 -1.934 1.00 0.00 C ATOM 147 O GLN A 8 9.587 -12.218 -2.320 1.00 0.00 O ATOM 148 CB GLN A 8 11.455 -12.066 -4.347 1.00 0.00 C ATOM 149 CG GLN A 8 11.724 -10.763 -5.104 1.00 0.00 C ATOM 150 CD GLN A 8 11.746 -11.003 -6.615 1.00 0.00 C ATOM 151 OE1 GLN A 8 12.452 -11.858 -7.124 1.00 0.00 O ATOM 152 NE2 GLN A 8 10.939 -10.201 -7.302 1.00 0.00 N ATOM 0 H GLN A 8 12.909 -13.466 -1.841 1.00 0.00 H new ATOM 0 HA GLN A 8 12.217 -10.924 -2.715 1.00 0.00 H new ATOM 0 HB2 GLN A 8 11.981 -12.888 -4.832 1.00 0.00 H new ATOM 0 HB3 GLN A 8 10.391 -12.301 -4.387 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.955 -10.030 -4.859 1.00 0.00 H new ATOM 0 HG3 GLN A 8 12.678 -10.343 -4.785 1.00 0.00 H new ATOM 0 HE21 GLN A 8 10.374 -9.506 -6.814 1.00 0.00 H new ATOM 0 HE22 GLN A 8 10.884 -10.281 -8.317 1.00 0.00 H new ATOM 161 N ASN A 9 11.121 -12.608 -0.704 1.00 0.00 N ATOM 162 CA ASN A 9 10.133 -12.939 0.308 1.00 0.00 C ATOM 163 C ASN A 9 10.325 -12.023 1.519 1.00 0.00 C ATOM 164 O ASN A 9 11.174 -12.283 2.371 1.00 0.00 O ATOM 165 CB ASN A 9 10.292 -14.385 0.780 1.00 0.00 C ATOM 166 CG ASN A 9 9.078 -15.228 0.383 1.00 0.00 C ATOM 167 OD1 ASN A 9 8.627 -14.982 -0.843 1.00 0.00 O flip ATOM 168 ND2 ASN A 9 8.585 -16.048 1.140 1.00 0.00 N flip ATOM 0 H ASN A 9 12.089 -12.655 -0.387 1.00 0.00 H new ATOM 0 HA ASN A 9 9.144 -12.809 -0.131 1.00 0.00 H new ATOM 0 HB2 ASN A 9 11.195 -14.815 0.347 1.00 0.00 H new ATOM 0 HB3 ASN A 9 10.416 -14.406 1.863 1.00 0.00 H new ATOM 0 HD21 ASN A 9 8.982 -16.187 2.069 1.00 0.00 H new ATOM 0 HD22 ASN A 9 7.776 -16.594 0.843 1.00 0.00 H new ATOM 175 N ARG A 10 9.521 -10.970 1.556 1.00 0.00 N ATOM 176 CA ARG A 10 9.591 -10.014 2.649 1.00 0.00 C ATOM 177 C ARG A 10 8.437 -9.015 2.555 1.00 0.00 C ATOM 178 O ARG A 10 7.880 -8.606 3.573 1.00 0.00 O ATOM 179 CB ARG A 10 10.919 -9.252 2.630 1.00 0.00 C ATOM 180 CG ARG A 10 11.203 -8.681 1.240 1.00 0.00 C ATOM 181 CD ARG A 10 11.805 -9.746 0.321 1.00 0.00 C ATOM 182 NE ARG A 10 12.809 -10.543 1.061 1.00 0.00 N ATOM 183 CZ ARG A 10 13.998 -10.061 1.481 1.00 0.00 C ATOM 184 NH1 ARG A 10 14.343 -8.778 1.236 1.00 0.00 N ATOM 185 NH2 ARG A 10 14.819 -10.863 2.133 1.00 0.00 N ATOM 0 H ARG A 10 8.818 -10.758 0.848 1.00 0.00 H new ATOM 0 HA ARG A 10 9.518 -10.572 3.583 1.00 0.00 H new ATOM 0 HB2 ARG A 10 10.889 -8.443 3.360 1.00 0.00 H new ATOM 0 HB3 ARG A 10 11.729 -9.918 2.926 1.00 0.00 H new ATOM 0 HG2 ARG A 10 10.280 -8.300 0.804 1.00 0.00 H new ATOM 0 HG3 ARG A 10 11.889 -7.838 1.323 1.00 0.00 H new ATOM 0 HD2 ARG A 10 11.018 -10.398 -0.058 1.00 0.00 H new ATOM 0 HD3 ARG A 10 12.270 -9.272 -0.543 1.00 0.00 H new ATOM 0 HE ARG A 10 12.589 -11.517 1.266 1.00 0.00 H new ATOM 0 HH11 ARG A 10 13.703 -8.166 0.730 1.00 0.00 H new ATOM 0 HH12 ARG A 10 15.243 -8.422 1.557 1.00 0.00 H new ATOM 0 HH21 ARG A 10 14.551 -11.831 2.312 1.00 0.00 H new ATOM 0 HH22 ARG A 10 15.721 -10.515 2.457 1.00 0.00 H new ATOM 198 N ARG A 11 8.110 -8.650 1.324 1.00 0.00 N ATOM 199 CA ARG A 11 7.031 -7.707 1.083 1.00 0.00 C ATOM 200 C ARG A 11 7.506 -6.278 1.356 1.00 0.00 C ATOM 201 O ARG A 11 7.072 -5.338 0.691 1.00 0.00 O ATOM 202 CB ARG A 11 5.823 -8.014 1.971 1.00 0.00 C ATOM 203 CG ARG A 11 4.577 -7.278 1.473 1.00 0.00 C ATOM 204 CD ARG A 11 3.355 -8.198 1.487 1.00 0.00 C ATOM 205 NE ARG A 11 3.659 -9.454 0.765 1.00 0.00 N ATOM 206 CZ ARG A 11 3.522 -9.611 -0.569 1.00 0.00 C ATOM 207 NH1 ARG A 11 3.085 -8.592 -1.338 1.00 0.00 N ATOM 208 NH2 ARG A 11 3.822 -10.778 -1.110 1.00 0.00 N ATOM 0 H ARG A 11 8.574 -8.991 0.482 1.00 0.00 H new ATOM 0 HA ARG A 11 6.733 -7.802 0.039 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.637 -9.088 1.980 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.038 -7.720 2.998 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.389 -6.408 2.102 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.748 -6.910 0.461 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.068 -8.420 2.515 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.507 -7.697 1.021 1.00 0.00 H new ATOM 0 HE ARG A 11 3.993 -10.250 1.309 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.855 -7.694 -0.912 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.985 -8.720 -2.345 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.151 -11.543 -0.522 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.724 -10.914 -2.116 1.00 0.00 H new ATOM 221 N MET A 12 8.390 -6.159 2.335 1.00 0.00 N ATOM 222 CA MET A 12 8.928 -4.861 2.704 1.00 0.00 C ATOM 223 C MET A 12 9.977 -4.394 1.693 1.00 0.00 C ATOM 224 O MET A 12 10.609 -3.356 1.883 1.00 0.00 O ATOM 225 CB MET A 12 9.562 -4.946 4.094 1.00 0.00 C ATOM 226 CG MET A 12 8.491 -5.111 5.175 1.00 0.00 C ATOM 227 SD MET A 12 8.930 -4.157 6.619 1.00 0.00 S ATOM 228 CE MET A 12 8.004 -5.038 7.865 1.00 0.00 C ATOM 0 H MET A 12 8.747 -6.941 2.884 1.00 0.00 H new ATOM 0 HA MET A 12 8.111 -4.140 2.711 1.00 0.00 H new ATOM 0 HB2 MET A 12 10.254 -5.787 4.131 1.00 0.00 H new ATOM 0 HB3 MET A 12 10.144 -4.045 4.288 1.00 0.00 H new ATOM 0 HG2 MET A 12 7.524 -4.784 4.793 1.00 0.00 H new ATOM 0 HG3 MET A 12 8.390 -6.163 5.441 1.00 0.00 H new ATOM 0 HE1 MET A 12 8.166 -4.571 8.837 1.00 0.00 H new ATOM 0 HE2 MET A 12 6.942 -5.007 7.619 1.00 0.00 H new ATOM 0 HE3 MET A 12 8.338 -6.075 7.901 1.00 0.00 H new ATOM 238 N LYS A 13 10.129 -5.183 0.640 1.00 0.00 N ATOM 239 CA LYS A 13 11.091 -4.865 -0.401 1.00 0.00 C ATOM 240 C LYS A 13 10.423 -3.973 -1.450 1.00 0.00 C ATOM 241 O LYS A 13 10.901 -2.875 -1.733 1.00 0.00 O ATOM 242 CB LYS A 13 11.699 -6.143 -0.979 1.00 0.00 C ATOM 243 CG LYS A 13 12.560 -5.836 -2.206 1.00 0.00 C ATOM 244 CD LYS A 13 13.988 -5.471 -1.797 1.00 0.00 C ATOM 245 CE LYS A 13 14.514 -4.298 -2.627 1.00 0.00 C ATOM 246 NZ LYS A 13 14.154 -3.011 -1.991 1.00 0.00 N ATOM 0 H LYS A 13 9.602 -6.042 0.485 1.00 0.00 H new ATOM 0 HA LYS A 13 11.927 -4.302 0.013 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.305 -6.637 -0.220 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.904 -6.836 -1.253 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.578 -6.702 -2.868 1.00 0.00 H new ATOM 0 HG3 LYS A 13 12.118 -5.014 -2.768 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.012 -5.212 -0.739 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.640 -6.335 -1.928 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.597 -4.371 -2.726 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.098 -4.342 -3.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 14.474 -2.225 -2.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 13.122 -2.959 -1.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 14.613 -2.943 -1.060 1.00 0.00 H new ATOM 259 N TRP A 14 9.328 -4.477 -1.999 1.00 0.00 N ATOM 260 CA TRP A 14 8.589 -3.741 -3.010 1.00 0.00 C ATOM 261 C TRP A 14 7.512 -2.915 -2.302 1.00 0.00 C ATOM 262 O TRP A 14 6.344 -2.958 -2.681 1.00 0.00 O ATOM 263 CB TRP A 14 8.018 -4.686 -4.069 1.00 0.00 C ATOM 264 CG TRP A 14 7.261 -5.884 -3.490 1.00 0.00 C ATOM 265 CD1 TRP A 14 5.935 -6.061 -3.408 1.00 0.00 C ATOM 266 CD2 TRP A 14 7.844 -7.072 -2.914 1.00 0.00 C ATOM 267 NE1 TRP A 14 5.623 -7.271 -2.823 1.00 0.00 N ATOM 268 CE2 TRP A 14 6.821 -7.905 -2.513 1.00 0.00 C ATOM 269 CE3 TRP A 14 9.192 -7.430 -2.738 1.00 0.00 C ATOM 270 CZ2 TRP A 14 7.037 -9.150 -1.911 1.00 0.00 C ATOM 271 CZ3 TRP A 14 9.392 -8.677 -2.134 1.00 0.00 C ATOM 272 CH2 TRP A 14 8.372 -9.528 -1.725 1.00 0.00 C ATOM 0 H TRP A 14 8.934 -5.388 -1.762 1.00 0.00 H new ATOM 0 HA TRP A 14 9.248 -3.062 -3.551 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.347 -4.124 -4.719 1.00 0.00 H new ATOM 0 HB3 TRP A 14 8.834 -5.051 -4.693 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.203 -5.347 -3.756 1.00 0.00 H new ATOM 0 HE1 TRP A 14 4.686 -7.634 -2.650 1.00 0.00 H new ATOM 0 HE3 TRP A 14 10.009 -6.793 -3.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.218 -9.785 -1.606 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 10.410 -9.000 -1.975 1.00 0.00 H new ATOM 0 HH2 TRP A 14 8.608 -10.477 -1.266 1.00 0.00 H new ATOM 283 N LYS A 15 7.947 -2.183 -1.287 1.00 0.00 N ATOM 284 CA LYS A 15 7.036 -1.348 -0.523 1.00 0.00 C ATOM 285 C LYS A 15 6.645 -0.128 -1.359 1.00 0.00 C ATOM 286 O LYS A 15 7.400 0.841 -1.439 1.00 0.00 O ATOM 287 CB LYS A 15 7.644 -0.995 0.835 1.00 0.00 C ATOM 288 CG LYS A 15 7.056 0.310 1.377 1.00 0.00 C ATOM 289 CD LYS A 15 7.264 0.420 2.889 1.00 0.00 C ATOM 290 CE LYS A 15 8.148 1.620 3.235 1.00 0.00 C ATOM 291 NZ LYS A 15 7.323 2.747 3.723 1.00 0.00 N ATOM 0 H LYS A 15 8.918 -2.151 -0.976 1.00 0.00 H new ATOM 0 HA LYS A 15 6.117 -1.890 -0.303 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.457 -1.803 1.542 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.725 -0.899 0.739 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.525 1.159 0.879 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.991 0.356 1.149 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.299 0.519 3.386 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.723 -0.495 3.264 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.874 1.337 3.997 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.713 1.929 2.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.938 3.553 3.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.647 3.027 2.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.803 2.454 4.575 1.00 0.00 H new ATOM 304 N LYS A 16 5.468 -0.214 -1.960 1.00 0.00 N ATOM 305 CA LYS A 16 4.969 0.872 -2.787 1.00 0.00 C ATOM 306 C LYS A 16 3.829 0.354 -3.667 1.00 0.00 C ATOM 307 O LYS A 16 2.929 1.110 -4.030 1.00 0.00 O ATOM 308 CB LYS A 16 6.112 1.513 -3.577 1.00 0.00 C ATOM 309 CG LYS A 16 7.099 0.453 -4.071 1.00 0.00 C ATOM 310 CD LYS A 16 7.367 0.608 -5.569 1.00 0.00 C ATOM 311 CE LYS A 16 8.741 1.232 -5.819 1.00 0.00 C ATOM 312 NZ LYS A 16 9.047 1.250 -7.268 1.00 0.00 N ATOM 0 H LYS A 16 4.845 -1.019 -1.891 1.00 0.00 H new ATOM 0 HA LYS A 16 4.557 1.667 -2.165 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.708 2.063 -4.427 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.633 2.235 -2.949 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.036 0.538 -3.520 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.700 -0.541 -3.870 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.313 -0.366 -6.054 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.594 1.231 -6.018 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.763 2.248 -5.424 1.00 0.00 H new ATOM 0 HE3 LYS A 16 9.506 0.667 -5.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.983 1.677 -7.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.046 0.277 -7.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.327 1.809 -7.768 1.00 0.00 H new ATOM 325 N ARG A 17 3.904 -0.930 -3.983 1.00 0.00 N ATOM 326 CA ARG A 17 2.890 -1.557 -4.813 1.00 0.00 C ATOM 327 C ARG A 17 2.132 -2.619 -4.014 1.00 0.00 C ATOM 328 O ARG A 17 1.066 -3.070 -4.429 1.00 0.00 O ATOM 329 CB ARG A 17 3.514 -2.208 -6.048 1.00 0.00 C ATOM 330 CG ARG A 17 4.301 -3.464 -5.668 1.00 0.00 C ATOM 331 CD ARG A 17 3.439 -4.719 -5.819 1.00 0.00 C ATOM 332 NE ARG A 17 3.342 -5.097 -7.247 1.00 0.00 N ATOM 333 CZ ARG A 17 2.311 -4.761 -8.051 1.00 0.00 C ATOM 334 NH1 ARG A 17 1.279 -4.034 -7.573 1.00 0.00 N ATOM 335 NH2 ARG A 17 2.327 -5.153 -9.311 1.00 0.00 N ATOM 0 H ARG A 17 4.652 -1.554 -3.679 1.00 0.00 H new ATOM 0 HA ARG A 17 2.199 -0.778 -5.137 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.732 -2.467 -6.761 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.175 -1.497 -6.544 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.185 -3.548 -6.300 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.651 -3.381 -4.639 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.872 -5.539 -5.246 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.444 -4.538 -5.414 1.00 0.00 H new ATOM 0 HE ARG A 17 4.102 -5.646 -7.649 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.275 -3.735 -6.598 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.504 -3.784 -8.187 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.111 -5.702 -9.664 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.556 -4.907 -9.931 1.00 0.00 H new ATOM 348 N VAL A 18 2.712 -2.986 -2.880 1.00 0.00 N ATOM 349 CA VAL A 18 2.104 -3.987 -2.019 1.00 0.00 C ATOM 350 C VAL A 18 0.693 -3.535 -1.636 1.00 0.00 C ATOM 351 O VAL A 18 -0.282 -4.229 -1.917 1.00 0.00 O ATOM 352 CB VAL A 18 2.999 -4.245 -0.805 1.00 0.00 C ATOM 353 CG1 VAL A 18 2.298 -5.149 0.210 1.00 0.00 C ATOM 354 CG2 VAL A 18 4.344 -4.837 -1.231 1.00 0.00 C ATOM 0 H VAL A 18 3.596 -2.609 -2.538 1.00 0.00 H new ATOM 0 HA VAL A 18 2.009 -4.937 -2.545 1.00 0.00 H new ATOM 0 HB VAL A 18 3.193 -3.287 -0.322 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.956 -5.317 1.063 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.379 -4.671 0.549 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.059 -6.104 -0.257 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.961 -5.011 -0.349 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.178 -5.781 -1.749 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.853 -4.141 -1.898 1.00 0.00 H new ATOM 364 N PHE A 19 0.630 -2.374 -1.002 1.00 0.00 N ATOM 365 CA PHE A 19 -0.646 -1.822 -0.578 1.00 0.00 C ATOM 366 C PHE A 19 -1.671 -1.879 -1.711 1.00 0.00 C ATOM 367 O PHE A 19 -2.876 -1.836 -1.466 1.00 0.00 O ATOM 368 CB PHE A 19 -0.397 -0.359 -0.204 1.00 0.00 C ATOM 369 CG PHE A 19 0.800 -0.149 0.725 1.00 0.00 C ATOM 370 CD1 PHE A 19 0.660 -0.327 2.066 1.00 0.00 C ATOM 371 CD2 PHE A 19 2.004 0.216 0.209 1.00 0.00 C ATOM 372 CE1 PHE A 19 1.772 -0.131 2.927 1.00 0.00 C ATOM 373 CE2 PHE A 19 3.116 0.412 1.071 1.00 0.00 C ATOM 374 CZ PHE A 19 2.976 0.234 2.412 1.00 0.00 C ATOM 0 H PHE A 19 1.441 -1.800 -0.771 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.040 -2.396 0.261 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.241 0.217 -1.116 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.291 0.040 0.276 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.296 -0.617 2.476 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.115 0.357 -0.856 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.661 -0.272 3.992 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.072 0.702 0.662 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.821 0.383 3.068 1.00 0.00 H new ATOM 384 N ASN A 20 -1.157 -1.976 -2.928 1.00 0.00 N ATOM 385 CA ASN A 20 -2.013 -2.039 -4.100 1.00 0.00 C ATOM 386 C ASN A 20 -2.893 -3.289 -4.016 1.00 0.00 C ATOM 387 O ASN A 20 -4.118 -3.189 -3.988 1.00 0.00 O ATOM 388 CB ASN A 20 -1.185 -2.130 -5.383 1.00 0.00 C ATOM 389 CG ASN A 20 -1.978 -1.612 -6.585 1.00 0.00 C ATOM 390 OD1 ASN A 20 -3.154 -1.298 -6.498 1.00 0.00 O ATOM 391 ND2 ASN A 20 -1.272 -1.541 -7.709 1.00 0.00 N ATOM 0 H ASN A 20 -0.157 -2.013 -3.128 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.618 -1.133 -4.125 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.268 -1.551 -5.270 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.889 -3.165 -5.557 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.711 -1.208 -8.567 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.291 -1.819 -7.713 1.00 0.00 H new ATOM 398 N ASP A 21 -2.232 -4.437 -3.979 1.00 0.00 N ATOM 399 CA ASP A 21 -2.938 -5.704 -3.899 1.00 0.00 C ATOM 400 C ASP A 21 -3.216 -6.038 -2.431 1.00 0.00 C ATOM 401 O ASP A 21 -4.267 -6.583 -2.104 1.00 0.00 O ATOM 402 CB ASP A 21 -2.102 -6.840 -4.492 1.00 0.00 C ATOM 403 CG ASP A 21 -1.774 -6.693 -5.979 1.00 0.00 C ATOM 404 OD1 ASP A 21 -0.771 -6.067 -6.353 1.00 0.00 O ATOM 405 OD2 ASP A 21 -2.610 -7.262 -6.780 1.00 0.00 O ATOM 0 H ASP A 21 -1.215 -4.516 -4.003 1.00 0.00 H new ATOM 0 HA ASP A 21 -3.866 -5.608 -4.462 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -1.168 -6.913 -3.935 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -2.635 -7.779 -4.344 1.00 0.00 H new ATOM 411 N ALA A 22 -2.253 -5.695 -1.588 1.00 0.00 N ATOM 412 CA ALA A 22 -2.380 -5.950 -0.164 1.00 0.00 C ATOM 413 C ALA A 22 -3.719 -5.402 0.331 1.00 0.00 C ATOM 414 O ALA A 22 -4.227 -5.834 1.364 1.00 0.00 O ATOM 415 CB ALA A 22 -1.189 -5.335 0.574 1.00 0.00 C ATOM 0 H ALA A 22 -1.382 -5.243 -1.864 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.369 -7.021 0.036 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.285 -5.527 1.643 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.264 -5.780 0.207 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.168 -4.259 0.399 1.00 0.00 H new ATOM 421 N ARG A 23 -4.253 -4.458 -0.429 1.00 0.00 N ATOM 422 CA ARG A 23 -5.525 -3.845 -0.081 1.00 0.00 C ATOM 423 C ARG A 23 -6.679 -4.616 -0.726 1.00 0.00 C ATOM 424 O ARG A 23 -7.492 -4.037 -1.445 1.00 0.00 O ATOM 425 CB ARG A 23 -5.576 -2.386 -0.539 1.00 0.00 C ATOM 426 CG ARG A 23 -5.699 -2.292 -2.061 1.00 0.00 C ATOM 427 CD ARG A 23 -6.973 -1.548 -2.463 1.00 0.00 C ATOM 428 NE ARG A 23 -7.480 -2.071 -3.752 1.00 0.00 N ATOM 429 CZ ARG A 23 -8.257 -1.366 -4.602 1.00 0.00 C ATOM 430 NH1 ARG A 23 -8.622 -0.101 -4.307 1.00 0.00 N ATOM 431 NH2 ARG A 23 -8.652 -1.934 -5.727 1.00 0.00 N ATOM 0 H ARG A 23 -3.828 -4.102 -1.285 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.624 -3.877 1.004 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.422 -1.884 -0.071 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.676 -1.867 -0.211 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.829 -1.777 -2.469 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.707 -3.293 -2.491 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.732 -1.666 -1.690 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.769 -0.481 -2.549 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.226 -3.024 -4.014 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.311 0.330 -3.436 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.209 0.425 -4.955 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.370 -2.890 -5.942 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.239 -1.416 -6.381 1.00 0.00 H new ATOM 444 N ASP A 24 -6.714 -5.911 -0.443 1.00 0.00 N ATOM 445 CA ASP A 24 -7.756 -6.767 -0.986 1.00 0.00 C ATOM 446 C ASP A 24 -8.134 -7.822 0.053 1.00 0.00 C ATOM 447 O ASP A 24 -9.159 -7.699 0.723 1.00 0.00 O ATOM 448 CB ASP A 24 -7.272 -7.492 -2.244 1.00 0.00 C ATOM 449 CG ASP A 24 -7.489 -6.732 -3.553 1.00 0.00 C ATOM 450 OD1 ASP A 24 -8.478 -6.959 -4.267 1.00 0.00 O ATOM 451 OD2 ASP A 24 -6.580 -5.862 -3.836 1.00 0.00 O ATOM 0 H ASP A 24 -6.038 -6.387 0.154 1.00 0.00 H new ATOM 0 HA ASP A 24 -8.612 -6.141 -1.238 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.208 -7.703 -2.136 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.783 -8.453 -2.310 1.00 0.00 H new ATOM 457 N ILE A 25 -7.289 -8.837 0.154 1.00 0.00 N ATOM 458 CA ILE A 25 -7.522 -9.914 1.102 1.00 0.00 C ATOM 459 C ILE A 25 -6.181 -10.519 1.522 1.00 0.00 C ATOM 460 O ILE A 25 -5.821 -10.482 2.697 1.00 0.00 O ATOM 461 CB ILE A 25 -8.502 -10.936 0.519 1.00 0.00 C ATOM 462 CG1 ILE A 25 -9.875 -10.306 0.284 1.00 0.00 C ATOM 463 CG2 ILE A 25 -8.587 -12.181 1.405 1.00 0.00 C ATOM 464 CD1 ILE A 25 -9.955 -9.668 -1.105 1.00 0.00 C ATOM 0 H ILE A 25 -6.442 -8.937 -0.405 1.00 0.00 H new ATOM 0 HA ILE A 25 -7.995 -9.530 2.006 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.124 -11.256 -0.452 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -10.650 -11.066 0.384 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.068 -9.551 1.046 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -9.290 -12.891 0.969 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -7.603 -12.643 1.478 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -8.929 -11.897 2.400 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -10.942 -9.227 -1.247 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -9.195 -8.892 -1.193 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -9.785 -10.430 -1.866 1.00 0.00 H new ATOM 476 N ILE A 26 -5.478 -11.060 0.538 1.00 0.00 N ATOM 477 CA ILE A 26 -4.184 -11.670 0.790 1.00 0.00 C ATOM 478 C ILE A 26 -3.204 -11.251 -0.306 1.00 0.00 C ATOM 479 O ILE A 26 -2.558 -12.096 -0.924 1.00 0.00 O ATOM 480 CB ILE A 26 -4.328 -13.187 0.940 1.00 0.00 C ATOM 481 CG1 ILE A 26 -5.560 -13.541 1.774 1.00 0.00 C ATOM 482 CG2 ILE A 26 -3.050 -13.804 1.514 1.00 0.00 C ATOM 483 CD1 ILE A 26 -5.443 -12.981 3.193 1.00 0.00 C ATOM 0 H ILE A 26 -5.780 -11.088 -0.436 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.774 -11.316 1.736 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.477 -13.616 -0.051 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.454 -13.142 1.295 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.676 -14.624 1.815 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.178 -14.882 1.611 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.214 -13.596 0.846 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.847 -13.373 2.494 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.332 -13.248 3.764 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.561 -13.400 3.678 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.352 -11.896 3.149 1.00 0.00 H new ATOM 495 N GLN A 27 -3.123 -9.945 -0.515 1.00 0.00 N ATOM 496 CA GLN A 27 -2.232 -9.403 -1.527 1.00 0.00 C ATOM 497 C GLN A 27 -2.594 -9.957 -2.906 1.00 0.00 C ATOM 498 O GLN A 27 -1.851 -9.773 -3.869 1.00 0.00 O ATOM 499 CB GLN A 27 -0.770 -9.697 -1.186 1.00 0.00 C ATOM 500 CG GLN A 27 0.174 -9.015 -2.178 1.00 0.00 C ATOM 501 CD GLN A 27 1.026 -10.047 -2.920 1.00 0.00 C ATOM 502 OE1 GLN A 27 1.599 -10.952 -2.338 1.00 0.00 O ATOM 503 NE2 GLN A 27 1.078 -9.860 -4.237 1.00 0.00 N ATOM 0 H GLN A 27 -3.660 -9.246 -0.001 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.356 -8.320 -1.548 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.552 -9.351 -0.175 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.600 -10.774 -1.198 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.405 -8.432 -2.895 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.822 -8.316 -1.648 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.574 -9.081 -4.662 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.622 -10.495 -4.821 1.00 0.00 H new ATOM 512 N ARG A 28 -3.738 -10.625 -2.958 1.00 0.00 N ATOM 513 CA ARG A 28 -4.208 -11.208 -4.203 1.00 0.00 C ATOM 514 C ARG A 28 -3.283 -12.345 -4.640 1.00 0.00 C ATOM 515 O ARG A 28 -2.933 -12.449 -5.815 1.00 0.00 O ATOM 516 CB ARG A 28 -4.272 -10.157 -5.313 1.00 0.00 C ATOM 517 CG ARG A 28 -5.177 -8.990 -4.912 1.00 0.00 C ATOM 518 CD ARG A 28 -5.905 -8.416 -6.130 1.00 0.00 C ATOM 519 NE ARG A 28 -5.286 -7.134 -6.531 1.00 0.00 N ATOM 520 CZ ARG A 28 -5.459 -6.555 -7.739 1.00 0.00 C ATOM 521 NH1 ARG A 28 -6.234 -7.143 -8.675 1.00 0.00 N ATOM 522 NH2 ARG A 28 -4.858 -5.408 -7.991 1.00 0.00 N ATOM 0 H ARG A 28 -4.353 -10.775 -2.158 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.211 -11.598 -4.028 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.269 -9.787 -5.527 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.646 -10.613 -6.230 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.905 -9.327 -4.174 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.581 -8.209 -4.439 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.862 -9.125 -6.957 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.959 -8.263 -5.896 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.691 -6.657 -5.853 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.694 -8.031 -8.472 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.360 -6.700 -9.585 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.273 -4.971 -7.279 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.978 -4.958 -8.898 1.00 0.00 H new ATOM 535 N MET A 29 -2.914 -13.170 -3.671 1.00 0.00 N ATOM 536 CA MET A 29 -2.036 -14.296 -3.940 1.00 0.00 C ATOM 537 C MET A 29 -2.642 -15.601 -3.420 1.00 0.00 C ATOM 538 O MET A 29 -2.576 -16.631 -4.089 1.00 0.00 O ATOM 539 CB MET A 29 -0.681 -14.059 -3.271 1.00 0.00 C ATOM 540 CG MET A 29 -0.710 -14.498 -1.806 1.00 0.00 C ATOM 541 SD MET A 29 0.864 -14.158 -1.036 1.00 0.00 S ATOM 542 CE MET A 29 0.873 -15.423 0.224 1.00 0.00 C ATOM 0 H MET A 29 -3.207 -13.081 -2.698 1.00 0.00 H new ATOM 0 HA MET A 29 -1.908 -14.382 -5.019 1.00 0.00 H new ATOM 0 HB2 MET A 29 0.094 -14.610 -3.804 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.420 -13.002 -3.333 1.00 0.00 H new ATOM 0 HG2 MET A 29 -1.505 -13.973 -1.276 1.00 0.00 H new ATOM 0 HG3 MET A 29 -0.933 -15.563 -1.741 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.794 -15.353 0.803 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.018 -15.284 0.885 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.813 -16.405 -0.246 1.00 0.00 H new ATOM 552 N HIS A 30 -3.220 -15.515 -2.230 1.00 0.00 N ATOM 553 CA HIS A 30 -3.837 -16.676 -1.612 1.00 0.00 C ATOM 554 C HIS A 30 -5.359 -16.519 -1.633 1.00 0.00 C ATOM 555 O HIS A 30 -6.076 -17.309 -1.022 1.00 0.00 O ATOM 556 CB HIS A 30 -3.283 -16.899 -0.204 1.00 0.00 C ATOM 557 CG HIS A 30 -2.812 -18.311 0.053 1.00 0.00 C ATOM 558 ND1 HIS A 30 -3.571 -19.424 -0.262 1.00 0.00 N ATOM 559 CD2 HIS A 30 -1.650 -18.778 0.596 1.00 0.00 C ATOM 560 CE1 HIS A 30 -2.890 -20.507 0.081 1.00 0.00 C ATOM 561 NE2 HIS A 30 -1.700 -20.104 0.614 1.00 0.00 N ATOM 0 H HIS A 30 -3.274 -14.659 -1.678 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.591 -17.572 -2.182 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.452 -16.214 -0.039 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.054 -16.646 0.523 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.830 -18.172 0.951 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.218 -21.529 -0.040 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -0.969 -20.721 0.968 1.00 0.00 H new ATOM 569 N LEU A 31 -5.807 -15.494 -2.343 1.00 0.00 N ATOM 570 CA LEU A 31 -7.230 -15.224 -2.451 1.00 0.00 C ATOM 571 C LEU A 31 -7.940 -16.465 -2.997 1.00 0.00 C ATOM 572 O LEU A 31 -7.362 -17.551 -3.031 1.00 0.00 O ATOM 573 CB LEU A 31 -7.474 -13.962 -3.281 1.00 0.00 C ATOM 574 CG LEU A 31 -7.890 -12.715 -2.497 1.00 0.00 C ATOM 575 CD1 LEU A 31 -7.600 -11.444 -3.298 1.00 0.00 C ATOM 576 CD2 LEU A 31 -9.357 -12.800 -2.069 1.00 0.00 C ATOM 0 H LEU A 31 -5.209 -14.841 -2.849 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.655 -15.019 -1.468 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.563 -13.733 -3.834 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.248 -14.179 -4.018 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.292 -12.667 -1.587 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.904 -10.572 -2.719 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.533 -11.384 -3.511 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.156 -11.470 -4.235 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.627 -11.902 -1.514 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.990 -12.884 -2.953 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.501 -13.675 -1.435 1.00 0.00 H new ATOM 588 N ARG A 32 -9.183 -16.263 -3.408 1.00 0.00 N ATOM 589 CA ARG A 32 -9.978 -17.353 -3.949 1.00 0.00 C ATOM 590 C ARG A 32 -10.423 -17.027 -5.377 1.00 0.00 C ATOM 591 O ARG A 32 -10.318 -17.865 -6.270 1.00 0.00 O ATOM 592 CB ARG A 32 -11.212 -17.616 -3.085 1.00 0.00 C ATOM 593 CG ARG A 32 -11.049 -18.901 -2.273 1.00 0.00 C ATOM 594 CD ARG A 32 -10.124 -18.679 -1.074 1.00 0.00 C ATOM 595 NE ARG A 32 -10.859 -17.991 0.012 1.00 0.00 N ATOM 596 CZ ARG A 32 -10.441 -17.943 1.294 1.00 0.00 C ATOM 597 NH1 ARG A 32 -9.289 -18.543 1.664 1.00 0.00 N ATOM 598 NH2 ARG A 32 -11.176 -17.301 2.182 1.00 0.00 N ATOM 0 H ARG A 32 -9.659 -15.362 -3.377 1.00 0.00 H new ATOM 0 HA ARG A 32 -9.355 -18.247 -3.954 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.375 -16.774 -2.412 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.095 -17.692 -3.720 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.024 -19.242 -1.926 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.644 -19.688 -2.909 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.742 -19.635 -0.717 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -9.262 -18.084 -1.375 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.735 -17.525 -0.224 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.727 -19.038 0.972 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.981 -18.501 2.636 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.045 -16.851 1.895 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.875 -17.255 3.155 1.00 0.00 H new ATOM 611 N GLN A 33 -10.911 -15.807 -5.546 1.00 0.00 N ATOM 612 CA GLN A 33 -11.373 -15.359 -6.849 1.00 0.00 C ATOM 613 C GLN A 33 -12.291 -16.410 -7.476 1.00 0.00 C ATOM 614 O GLN A 33 -11.966 -16.985 -8.513 1.00 0.00 O ATOM 615 CB GLN A 33 -10.192 -15.043 -7.771 1.00 0.00 C ATOM 616 CG GLN A 33 -10.462 -13.784 -8.595 1.00 0.00 C ATOM 617 CD GLN A 33 -10.663 -12.567 -7.689 1.00 0.00 C ATOM 618 OE1 GLN A 33 -11.738 -11.997 -7.602 1.00 0.00 O ATOM 619 NE2 GLN A 33 -9.572 -12.204 -7.021 1.00 0.00 N ATOM 0 H GLN A 33 -10.997 -15.114 -4.802 1.00 0.00 H new ATOM 0 HA GLN A 33 -11.943 -14.440 -6.715 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -9.289 -14.906 -7.177 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -10.011 -15.886 -8.437 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -9.628 -13.603 -9.273 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -11.348 -13.932 -9.212 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -8.704 -12.726 -7.140 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -9.603 -11.404 -6.389 1.00 0.00 H new ATOM 628 N TYR A 34 -13.422 -16.627 -6.821 1.00 0.00 N ATOM 629 CA TYR A 34 -14.390 -17.598 -7.301 1.00 0.00 C ATOM 630 C TYR A 34 -15.376 -16.953 -8.277 1.00 0.00 C ATOM 631 O TYR A 34 -16.556 -17.300 -8.292 1.00 0.00 O ATOM 632 CB TYR A 34 -15.154 -18.079 -6.065 1.00 0.00 C ATOM 633 CG TYR A 34 -16.362 -17.212 -5.705 1.00 0.00 C ATOM 634 CD1 TYR A 34 -16.178 -15.998 -5.075 1.00 0.00 C ATOM 635 CD2 TYR A 34 -17.637 -17.644 -6.010 1.00 0.00 C ATOM 636 CE1 TYR A 34 -17.315 -15.182 -4.736 1.00 0.00 C ATOM 637 CE2 TYR A 34 -18.774 -16.829 -5.671 1.00 0.00 C ATOM 638 CZ TYR A 34 -18.557 -15.638 -5.051 1.00 0.00 C ATOM 639 OH TYR A 34 -19.631 -14.868 -4.730 1.00 0.00 O ATOM 0 H TYR A 34 -13.690 -16.147 -5.962 1.00 0.00 H new ATOM 0 HA TYR A 34 -13.889 -18.412 -7.826 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -15.491 -19.102 -6.234 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -14.472 -18.104 -5.215 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -15.181 -15.660 -4.836 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -17.782 -18.594 -6.503 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -17.185 -14.230 -4.243 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -19.777 -17.156 -5.904 1.00 0.00 H new ATOM 0 HH TYR A 34 -20.453 -15.318 -5.015 1.00 0.00 H new ATOM 649 N GLU A 35 -14.856 -16.026 -9.067 1.00 0.00 N ATOM 650 CA GLU A 35 -15.676 -15.330 -10.043 1.00 0.00 C ATOM 651 C GLU A 35 -16.335 -16.330 -10.995 1.00 0.00 C ATOM 652 O GLU A 35 -16.444 -17.514 -10.677 1.00 0.00 O ATOM 653 CB GLU A 35 -14.850 -14.300 -10.818 1.00 0.00 C ATOM 654 CG GLU A 35 -15.666 -13.034 -11.088 1.00 0.00 C ATOM 655 CD GLU A 35 -15.158 -12.311 -12.337 1.00 0.00 C ATOM 656 OE1 GLU A 35 -13.988 -12.473 -12.716 1.00 0.00 O ATOM 657 OE2 GLU A 35 -16.027 -11.558 -12.922 1.00 0.00 O ATOM 0 H GLU A 35 -13.877 -15.741 -9.051 1.00 0.00 H new ATOM 0 HA GLU A 35 -16.461 -14.793 -9.511 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -13.954 -14.046 -10.251 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -14.518 -14.731 -11.762 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -16.717 -13.295 -11.216 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -15.606 -12.368 -10.228 1.00 0.00 H new ATOM 665 N LEU A 36 -16.758 -15.819 -12.141 1.00 0.00 N ATOM 666 CA LEU A 36 -17.403 -16.654 -13.140 1.00 0.00 C ATOM 667 C LEU A 36 -16.737 -18.031 -13.156 1.00 0.00 C ATOM 668 O LEU A 36 -17.397 -19.040 -13.395 1.00 0.00 O ATOM 669 CB LEU A 36 -17.404 -15.955 -14.502 1.00 0.00 C ATOM 670 CG LEU A 36 -16.040 -15.796 -15.176 1.00 0.00 C ATOM 671 CD1 LEU A 36 -15.942 -16.669 -16.427 1.00 0.00 C ATOM 672 CD2 LEU A 36 -15.746 -14.325 -15.478 1.00 0.00 C ATOM 0 H LEU A 36 -16.667 -14.837 -12.401 1.00 0.00 H new ATOM 0 HA LEU A 36 -18.451 -16.810 -12.886 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -18.056 -16.513 -15.174 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -17.844 -14.965 -14.380 1.00 0.00 H new ATOM 0 HG LEU A 36 -15.274 -16.141 -14.482 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -14.963 -16.537 -16.887 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -16.076 -17.715 -16.152 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -16.718 -16.378 -17.135 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -14.771 -14.240 -15.957 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -16.513 -13.930 -16.144 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -15.745 -13.756 -14.548 1.00 0.00 H new ATOM 684 N LEU A 37 -15.438 -18.027 -12.898 1.00 0.00 N ATOM 685 CA LEU A 37 -14.675 -19.264 -12.880 1.00 0.00 C ATOM 686 C LEU A 37 -15.523 -20.371 -12.252 1.00 0.00 C ATOM 687 O LEU A 37 -15.098 -21.016 -11.294 1.00 0.00 O ATOM 688 CB LEU A 37 -13.328 -19.052 -12.186 1.00 0.00 C ATOM 689 CG LEU A 37 -12.096 -19.075 -13.093 1.00 0.00 C ATOM 690 CD1 LEU A 37 -10.932 -18.312 -12.456 1.00 0.00 C ATOM 691 CD2 LEU A 37 -11.709 -20.510 -13.457 1.00 0.00 C ATOM 0 H LEU A 37 -14.894 -17.187 -12.700 1.00 0.00 H new ATOM 0 HA LEU A 37 -14.438 -19.581 -13.896 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -13.355 -18.093 -11.668 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -13.209 -19.823 -11.425 1.00 0.00 H new ATOM 0 HG LEU A 37 -12.347 -18.564 -14.022 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -10.069 -18.344 -13.121 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -11.224 -17.275 -12.290 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -10.673 -18.773 -11.503 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -10.831 -20.497 -14.102 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -11.484 -21.068 -12.548 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -12.537 -20.988 -13.980 1.00 0.00 H new TER 703 LEU A 37