USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 376 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 VAL N :NH3+ -179:sc= -0.415 (180deg=-0.44) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= -0.412 (180deg=-0.412) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.682 F(o=-2.7,f=-0.68) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00935) USER MOD Single : A 11 GLN :FLIP amide:sc= -1.44! F(o=-2.4,f=-1.4!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -4.37! C(o=-4.4!,f=-5.9!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -122:sc= 0 (180deg=-0.589) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -107:sc= -0.0408 (180deg=-0.383) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -28.935 2.967 0.543 1.00 0.00 N ATOM 2 CA VAL A 1 -28.799 1.485 0.618 1.00 0.00 C ATOM 3 C VAL A 1 -28.272 1.045 1.980 1.00 0.00 C ATOM 4 O VAL A 1 -27.947 1.875 2.830 1.00 0.00 O ATOM 5 CB VAL A 1 -27.853 0.948 -0.476 1.00 0.00 C ATOM 6 CG1 VAL A 1 -28.426 1.219 -1.859 1.00 0.00 C ATOM 7 CG2 VAL A 1 -26.466 1.560 -0.337 1.00 0.00 C ATOM 0 H1 VAL A 1 -29.311 3.234 -0.389 1.00 0.00 H new ATOM 0 H2 VAL A 1 -29.585 3.294 1.286 1.00 0.00 H new ATOM 0 H3 VAL A 1 -28.003 3.408 0.680 1.00 0.00 H new ATOM 0 HA VAL A 1 -29.797 1.073 0.464 1.00 0.00 H new ATOM 0 HB VAL A 1 -27.761 -0.131 -0.350 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -27.745 0.833 -2.617 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -29.393 0.726 -1.955 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -28.551 2.293 -1.997 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -25.815 1.168 -1.118 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -26.535 2.644 -0.433 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -26.053 1.308 0.640 1.00 0.00 H new ATOM 19 N MET A 2 -28.195 -0.266 2.181 1.00 0.00 N ATOM 20 CA MET A 2 -27.712 -0.823 3.423 1.00 0.00 C ATOM 21 C MET A 2 -26.197 -0.675 3.531 1.00 0.00 C ATOM 22 O MET A 2 -25.522 -0.382 2.544 1.00 0.00 O ATOM 23 CB MET A 2 -28.110 -2.293 3.494 1.00 0.00 C ATOM 24 CG MET A 2 -29.401 -2.533 4.252 1.00 0.00 C ATOM 25 SD MET A 2 -29.858 -4.276 4.318 1.00 0.00 S ATOM 26 CE MET A 2 -31.506 -4.221 3.619 1.00 0.00 C ATOM 0 H MET A 2 -28.466 -0.963 1.487 1.00 0.00 H new ATOM 0 HA MET A 2 -28.158 -0.282 4.257 1.00 0.00 H new ATOM 0 HB2 MET A 2 -28.215 -2.682 2.481 1.00 0.00 H new ATOM 0 HB3 MET A 2 -27.308 -2.856 3.971 1.00 0.00 H new ATOM 0 HG2 MET A 2 -29.297 -2.150 5.267 1.00 0.00 H new ATOM 0 HG3 MET A 2 -30.205 -1.969 3.779 1.00 0.00 H new ATOM 0 HE1 MET A 2 -31.924 -5.227 3.593 1.00 0.00 H new ATOM 0 HE2 MET A 2 -32.140 -3.581 4.232 1.00 0.00 H new ATOM 0 HE3 MET A 2 -31.458 -3.821 2.606 1.00 0.00 H new ATOM 36 N PRO A 3 -25.637 -0.887 4.734 1.00 0.00 N ATOM 37 CA PRO A 3 -24.202 -0.785 4.978 1.00 0.00 C ATOM 38 C PRO A 3 -23.522 -2.147 4.780 1.00 0.00 C ATOM 39 O PRO A 3 -24.003 -2.965 3.996 1.00 0.00 O ATOM 40 CB PRO A 3 -24.212 -0.331 6.438 1.00 0.00 C ATOM 41 CG PRO A 3 -25.257 -1.196 7.026 1.00 0.00 C ATOM 42 CD PRO A 3 -26.351 -1.257 5.978 1.00 0.00 C ATOM 0 HA PRO A 3 -23.651 -0.119 4.314 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -23.244 -0.479 6.917 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -24.457 0.727 6.534 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -24.868 -2.190 7.249 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -25.630 -0.783 7.963 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -26.791 -2.252 5.911 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -27.162 -0.564 6.200 1.00 0.00 H new ATOM 50 N LYS A 4 -22.415 -2.400 5.475 1.00 0.00 N ATOM 51 CA LYS A 4 -21.700 -3.669 5.352 1.00 0.00 C ATOM 52 C LYS A 4 -20.993 -3.797 4.009 1.00 0.00 C ATOM 53 O LYS A 4 -19.978 -4.482 3.911 1.00 0.00 O ATOM 54 CB LYS A 4 -22.659 -4.839 5.558 1.00 0.00 C ATOM 55 CG LYS A 4 -21.959 -6.150 5.881 1.00 0.00 C ATOM 56 CD LYS A 4 -21.867 -6.378 7.381 1.00 0.00 C ATOM 57 CE LYS A 4 -20.560 -5.845 7.947 1.00 0.00 C ATOM 58 NZ LYS A 4 -20.781 -4.691 8.863 1.00 0.00 N ATOM 0 H LYS A 4 -21.993 -1.742 6.130 1.00 0.00 H new ATOM 0 HA LYS A 4 -20.935 -3.690 6.128 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -23.348 -4.595 6.367 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -23.259 -4.969 4.657 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -22.500 -6.976 5.419 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -20.958 -6.145 5.451 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -22.706 -5.889 7.876 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -21.949 -7.444 7.594 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -20.045 -6.642 8.484 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -19.908 -5.539 7.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -19.866 -4.357 9.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -21.249 -3.921 8.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -21.382 -4.989 9.658 1.00 0.00 H new ATOM 72 N GLN A 5 -21.508 -3.133 2.980 1.00 0.00 N ATOM 73 CA GLN A 5 -20.894 -3.182 1.668 1.00 0.00 C ATOM 74 C GLN A 5 -19.953 -1.998 1.512 1.00 0.00 C ATOM 75 O GLN A 5 -18.946 -2.073 0.812 1.00 0.00 O ATOM 76 CB GLN A 5 -21.992 -3.210 0.590 1.00 0.00 C ATOM 77 CG GLN A 5 -21.944 -2.070 -0.422 1.00 0.00 C ATOM 78 CD GLN A 5 -21.051 -2.323 -1.600 1.00 0.00 C ATOM 79 OE1 GLN A 5 -19.943 -2.977 -1.376 1.00 0.00 O flip ATOM 80 NE2 GLN A 5 -21.364 -1.923 -2.722 1.00 0.00 N flip ATOM 0 H GLN A 5 -22.348 -2.557 3.034 1.00 0.00 H new ATOM 0 HA GLN A 5 -20.302 -4.090 1.551 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -21.924 -4.155 0.051 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -22.963 -3.194 1.084 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -22.955 -1.878 -0.783 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -21.609 -1.165 0.085 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -22.238 -1.415 -2.857 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -20.749 -2.099 -3.516 1.00 0.00 H new ATOM 89 N ILE A 6 -20.272 -0.927 2.217 1.00 0.00 N ATOM 90 CA ILE A 6 -19.461 0.259 2.214 1.00 0.00 C ATOM 91 C ILE A 6 -18.391 0.137 3.292 1.00 0.00 C ATOM 92 O ILE A 6 -17.313 0.716 3.187 1.00 0.00 O ATOM 93 CB ILE A 6 -20.281 1.538 2.447 1.00 0.00 C ATOM 94 CG1 ILE A 6 -21.433 1.341 3.443 1.00 0.00 C ATOM 95 CG2 ILE A 6 -20.806 2.039 1.121 1.00 0.00 C ATOM 96 CD1 ILE A 6 -20.989 0.833 4.797 1.00 0.00 C ATOM 0 H ILE A 6 -21.103 -0.864 2.805 1.00 0.00 H new ATOM 0 HA ILE A 6 -19.007 0.343 1.227 1.00 0.00 H new ATOM 0 HB ILE A 6 -19.617 2.278 2.894 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -21.954 2.289 3.574 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -22.151 0.639 3.019 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -21.389 2.946 1.280 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -19.969 2.257 0.457 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -21.439 1.276 0.669 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -21.858 0.719 5.446 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -20.495 -0.131 4.680 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -20.294 1.545 5.243 1.00 0.00 H new ATOM 108 N VAL A 7 -18.702 -0.667 4.314 1.00 0.00 N ATOM 109 CA VAL A 7 -17.795 -0.930 5.404 1.00 0.00 C ATOM 110 C VAL A 7 -16.748 -1.898 4.906 1.00 0.00 C ATOM 111 O VAL A 7 -15.563 -1.745 5.157 1.00 0.00 O ATOM 112 CB VAL A 7 -18.551 -1.517 6.613 1.00 0.00 C ATOM 113 CG1 VAL A 7 -18.640 -3.036 6.547 1.00 0.00 C ATOM 114 CG2 VAL A 7 -17.893 -1.071 7.891 1.00 0.00 C ATOM 0 H VAL A 7 -19.597 -1.149 4.396 1.00 0.00 H new ATOM 0 HA VAL A 7 -17.325 -0.004 5.737 1.00 0.00 H new ATOM 0 HB VAL A 7 -19.573 -1.140 6.587 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -19.180 -3.407 7.418 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -19.168 -3.330 5.640 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -17.636 -3.459 6.536 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -18.431 -1.488 8.742 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -16.860 -1.418 7.909 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -17.911 0.017 7.949 1.00 0.00 H new ATOM 124 N TYR A 8 -17.227 -2.857 4.126 1.00 0.00 N ATOM 125 CA TYR A 8 -16.382 -3.843 3.480 1.00 0.00 C ATOM 126 C TYR A 8 -15.419 -3.102 2.596 1.00 0.00 C ATOM 127 O TYR A 8 -14.209 -3.310 2.636 1.00 0.00 O ATOM 128 CB TYR A 8 -17.218 -4.764 2.614 1.00 0.00 C ATOM 129 CG TYR A 8 -16.831 -6.186 2.803 1.00 0.00 C ATOM 130 CD1 TYR A 8 -16.660 -6.686 4.074 1.00 0.00 C ATOM 131 CD2 TYR A 8 -16.590 -7.018 1.731 1.00 0.00 C ATOM 132 CE1 TYR A 8 -16.267 -7.955 4.281 1.00 0.00 C ATOM 133 CE2 TYR A 8 -16.199 -8.311 1.923 1.00 0.00 C ATOM 134 CZ TYR A 8 -16.031 -8.788 3.208 1.00 0.00 C ATOM 135 OH TYR A 8 -15.628 -10.087 3.415 1.00 0.00 O ATOM 0 H TYR A 8 -18.220 -2.971 3.924 1.00 0.00 H new ATOM 0 HA TYR A 8 -15.863 -4.438 4.232 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -18.273 -4.637 2.858 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -17.098 -4.489 1.566 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -16.846 -6.045 4.923 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -16.712 -6.642 0.726 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -16.136 -8.322 5.288 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -16.022 -8.957 1.076 1.00 0.00 H new ATOM 0 HH TYR A 8 -15.508 -10.534 2.551 1.00 0.00 H new ATOM 145 N TRP A 9 -15.996 -2.187 1.826 1.00 0.00 N ATOM 146 CA TRP A 9 -15.233 -1.337 0.942 1.00 0.00 C ATOM 147 C TRP A 9 -14.256 -0.567 1.772 1.00 0.00 C ATOM 148 O TRP A 9 -13.037 -0.695 1.667 1.00 0.00 O ATOM 149 CB TRP A 9 -16.168 -0.336 0.280 1.00 0.00 C ATOM 150 CG TRP A 9 -16.435 -0.638 -1.117 1.00 0.00 C ATOM 151 CD1 TRP A 9 -17.589 -1.032 -1.662 1.00 0.00 C ATOM 152 CD2 TRP A 9 -15.500 -0.547 -2.142 1.00 0.00 C ATOM 153 NE1 TRP A 9 -17.411 -1.205 -3.017 1.00 0.00 N ATOM 154 CE2 TRP A 9 -16.128 -0.909 -3.325 1.00 0.00 C ATOM 155 CE3 TRP A 9 -14.185 -0.193 -2.147 1.00 0.00 C ATOM 156 CZ2 TRP A 9 -15.470 -0.925 -4.534 1.00 0.00 C ATOM 157 CZ3 TRP A 9 -13.512 -0.201 -3.341 1.00 0.00 C ATOM 158 CH2 TRP A 9 -14.165 -0.568 -4.529 1.00 0.00 C ATOM 0 H TRP A 9 -17.002 -2.020 1.802 1.00 0.00 H new ATOM 0 HA TRP A 9 -14.728 -1.940 0.187 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -17.111 -0.313 0.827 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -15.733 0.661 0.353 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -18.513 -1.190 -1.126 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -18.127 -1.506 -3.678 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -13.684 0.087 -1.232 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -15.973 -1.210 -5.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -12.469 0.078 -3.369 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -13.614 -0.565 -5.458 1.00 0.00 H new ATOM 169 N LYS A 10 -14.862 0.230 2.614 1.00 0.00 N ATOM 170 CA LYS A 10 -14.158 1.081 3.543 1.00 0.00 C ATOM 171 C LYS A 10 -13.084 0.303 4.287 1.00 0.00 C ATOM 172 O LYS A 10 -11.932 0.717 4.334 1.00 0.00 O ATOM 173 CB LYS A 10 -15.164 1.682 4.525 1.00 0.00 C ATOM 174 CG LYS A 10 -14.526 2.400 5.692 1.00 0.00 C ATOM 175 CD LYS A 10 -15.214 2.053 7.002 1.00 0.00 C ATOM 176 CE LYS A 10 -14.316 2.328 8.196 1.00 0.00 C ATOM 177 NZ LYS A 10 -13.982 3.774 8.322 1.00 0.00 N ATOM 0 H LYS A 10 -15.877 0.308 2.676 1.00 0.00 H new ATOM 0 HA LYS A 10 -13.662 1.880 2.992 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -15.807 2.380 3.989 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -15.804 0.887 4.906 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.471 2.133 5.752 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.574 3.477 5.529 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -16.132 2.633 7.096 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -15.500 1.001 6.996 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -14.810 1.989 9.107 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.397 1.751 8.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.424 3.927 9.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -13.429 4.076 7.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -14.860 4.330 8.373 1.00 0.00 H new ATOM 191 N GLN A 11 -13.455 -0.834 4.856 1.00 0.00 N ATOM 192 CA GLN A 11 -12.495 -1.647 5.591 1.00 0.00 C ATOM 193 C GLN A 11 -11.533 -2.353 4.646 1.00 0.00 C ATOM 194 O GLN A 11 -10.691 -3.146 5.063 1.00 0.00 O ATOM 195 CB GLN A 11 -13.216 -2.659 6.483 1.00 0.00 C ATOM 196 CG GLN A 11 -13.779 -3.845 5.720 1.00 0.00 C ATOM 197 CD GLN A 11 -14.343 -4.946 6.617 1.00 0.00 C ATOM 198 OE1 GLN A 11 -14.161 -4.842 7.942 1.00 0.00 O flip ATOM 199 NE2 GLN A 11 -14.937 -5.903 6.118 1.00 0.00 N flip ATOM 0 H GLN A 11 -14.402 -1.212 4.825 1.00 0.00 H new ATOM 0 HA GLN A 11 -11.911 -0.982 6.227 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -12.523 -3.021 7.242 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -14.028 -2.156 7.007 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -14.566 -3.495 5.052 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -12.994 -4.267 5.093 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -15.061 -5.956 5.107 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -15.305 -6.643 6.716 1.00 0.00 H new ATOM 208 N TRP A 12 -11.668 -2.050 3.376 1.00 0.00 N ATOM 209 CA TRP A 12 -10.819 -2.614 2.346 1.00 0.00 C ATOM 210 C TRP A 12 -9.920 -1.545 1.751 1.00 0.00 C ATOM 211 O TRP A 12 -8.759 -1.804 1.480 1.00 0.00 O ATOM 212 CB TRP A 12 -11.686 -3.246 1.268 1.00 0.00 C ATOM 213 CG TRP A 12 -10.929 -4.120 0.387 1.00 0.00 C ATOM 214 CD1 TRP A 12 -10.901 -5.454 0.395 1.00 0.00 C ATOM 215 CD2 TRP A 12 -10.075 -3.694 -0.624 1.00 0.00 C ATOM 216 NE1 TRP A 12 -10.037 -5.903 -0.559 1.00 0.00 N ATOM 217 CE2 TRP A 12 -9.519 -4.824 -1.213 1.00 0.00 C ATOM 218 CE3 TRP A 12 -9.740 -2.446 -1.066 1.00 0.00 C ATOM 219 CZ2 TRP A 12 -8.618 -4.744 -2.254 1.00 0.00 C ATOM 220 CZ3 TRP A 12 -8.840 -2.332 -2.109 1.00 0.00 C ATOM 221 CH2 TRP A 12 -8.282 -3.492 -2.701 1.00 0.00 C ATOM 0 H TRP A 12 -12.373 -1.402 3.024 1.00 0.00 H new ATOM 0 HA TRP A 12 -10.182 -3.380 2.787 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -12.488 -3.815 1.738 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -12.157 -2.460 0.678 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.476 -6.083 1.058 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.816 -6.880 -0.751 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.169 -1.566 -0.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.194 -5.632 -2.699 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.561 -1.355 -2.474 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -7.582 -3.389 -3.517 1.00 0.00 H new ATOM 232 N LEU A 13 -10.438 -0.339 1.564 1.00 0.00 N ATOM 233 CA LEU A 13 -9.631 0.737 1.018 1.00 0.00 C ATOM 234 C LEU A 13 -9.141 1.654 2.127 1.00 0.00 C ATOM 235 O LEU A 13 -8.359 2.561 1.881 1.00 0.00 O ATOM 236 CB LEU A 13 -10.423 1.533 -0.021 1.00 0.00 C ATOM 237 CG LEU A 13 -9.652 2.681 -0.680 1.00 0.00 C ATOM 238 CD1 LEU A 13 -9.621 2.508 -2.191 1.00 0.00 C ATOM 239 CD2 LEU A 13 -10.265 4.022 -0.308 1.00 0.00 C ATOM 0 H LEU A 13 -11.402 -0.085 1.780 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.764 0.296 0.526 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -10.763 0.849 -0.799 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.314 1.940 0.457 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.626 2.659 -0.311 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.069 3.333 -2.640 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.132 1.566 -2.439 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -10.640 2.500 -2.577 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.703 4.824 -0.786 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.301 4.054 -0.645 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -10.231 4.150 0.774 1.00 0.00 H new ATOM 251 N SER A 14 -9.579 1.403 3.359 1.00 0.00 N ATOM 252 CA SER A 14 -9.128 2.210 4.480 1.00 0.00 C ATOM 253 C SER A 14 -7.871 1.598 5.054 1.00 0.00 C ATOM 254 O SER A 14 -6.914 2.296 5.372 1.00 0.00 O ATOM 255 CB SER A 14 -10.199 2.315 5.567 1.00 0.00 C ATOM 256 OG SER A 14 -10.300 3.640 6.059 1.00 0.00 O ATOM 0 H SER A 14 -10.234 0.659 3.600 1.00 0.00 H new ATOM 0 HA SER A 14 -8.926 3.218 4.119 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.162 1.999 5.165 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.958 1.637 6.386 1.00 0.00 H new ATOM 0 HG SER A 14 -10.993 3.680 6.751 1.00 0.00 H new ATOM 262 N LEU A 15 -7.891 0.282 5.179 1.00 0.00 N ATOM 263 CA LEU A 15 -6.767 -0.454 5.695 1.00 0.00 C ATOM 264 C LEU A 15 -5.779 -0.778 4.600 1.00 0.00 C ATOM 265 O LEU A 15 -4.626 -0.358 4.645 1.00 0.00 O ATOM 266 CB LEU A 15 -7.271 -1.725 6.357 1.00 0.00 C ATOM 267 CG LEU A 15 -8.349 -1.496 7.403 1.00 0.00 C ATOM 268 CD1 LEU A 15 -8.101 -0.200 8.160 1.00 0.00 C ATOM 269 CD2 LEU A 15 -9.687 -1.455 6.715 1.00 0.00 C ATOM 0 H LEU A 15 -8.690 -0.299 4.924 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.246 0.159 6.431 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.662 -2.392 5.588 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.429 -2.236 6.824 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.331 -2.310 8.127 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.885 -0.057 8.903 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.133 -0.249 8.659 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.107 0.636 7.461 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.471 -1.291 7.454 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.698 -0.643 5.988 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.862 -2.402 6.204 1.00 0.00 H new ATOM 281 N ARG A 16 -6.234 -1.522 3.613 1.00 0.00 N ATOM 282 CA ARG A 16 -5.375 -1.904 2.503 1.00 0.00 C ATOM 283 C ARG A 16 -4.635 -0.711 1.931 1.00 0.00 C ATOM 284 O ARG A 16 -3.547 -0.843 1.386 1.00 0.00 O ATOM 285 CB ARG A 16 -6.196 -2.589 1.427 1.00 0.00 C ATOM 286 CG ARG A 16 -6.379 -4.065 1.705 1.00 0.00 C ATOM 287 CD ARG A 16 -7.829 -4.485 1.570 1.00 0.00 C ATOM 288 NE ARG A 16 -7.960 -5.880 1.156 1.00 0.00 N ATOM 289 CZ ARG A 16 -8.212 -6.888 1.992 1.00 0.00 C ATOM 290 NH1 ARG A 16 -8.342 -6.670 3.295 1.00 0.00 N ATOM 291 NH2 ARG A 16 -8.328 -8.122 1.521 1.00 0.00 N ATOM 0 H ARG A 16 -7.189 -1.875 3.553 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.626 -2.600 2.880 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.173 -2.110 1.356 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.707 -2.460 0.461 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.766 -4.644 1.014 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -6.026 -4.292 2.711 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.338 -4.341 2.523 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.326 -3.843 0.843 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.852 -6.097 0.165 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -8.249 -5.724 3.666 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.535 -7.448 3.926 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -8.224 -8.298 0.522 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.521 -8.895 2.158 1.00 0.00 H new ATOM 305 N ASN A 17 -5.236 0.444 2.072 1.00 0.00 N ATOM 306 CA ASN A 17 -4.661 1.679 1.587 1.00 0.00 C ATOM 307 C ASN A 17 -3.349 1.982 2.297 1.00 0.00 C ATOM 308 O ASN A 17 -2.274 1.776 1.733 1.00 0.00 O ATOM 309 CB ASN A 17 -5.654 2.796 1.814 1.00 0.00 C ATOM 310 CG ASN A 17 -6.271 3.306 0.536 1.00 0.00 C ATOM 311 OD1 ASN A 17 -6.050 2.755 -0.542 1.00 0.00 O ATOM 312 ND2 ASN A 17 -7.050 4.366 0.656 1.00 0.00 N ATOM 0 H ASN A 17 -6.141 0.557 2.528 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.446 1.585 0.523 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.444 2.443 2.477 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.155 3.620 2.324 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.500 4.764 -0.168 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.202 4.786 1.573 1.00 0.00 H new ATOM 319 N PRO A 18 -3.404 2.472 3.554 1.00 0.00 N ATOM 320 CA PRO A 18 -2.220 2.784 4.313 1.00 0.00 C ATOM 321 C PRO A 18 -1.244 1.635 4.306 1.00 0.00 C ATOM 322 O PRO A 18 -0.041 1.815 4.487 1.00 0.00 O ATOM 323 CB PRO A 18 -2.718 3.050 5.736 1.00 0.00 C ATOM 324 CG PRO A 18 -4.119 2.577 5.734 1.00 0.00 C ATOM 325 CD PRO A 18 -4.594 2.757 4.331 1.00 0.00 C ATOM 0 HA PRO A 18 -1.690 3.638 3.891 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.119 2.514 6.472 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.657 4.109 5.986 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.182 1.533 6.039 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.729 3.151 6.432 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.409 2.075 4.089 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.961 3.768 4.154 1.00 0.00 H new ATOM 333 N ILE A 19 -1.784 0.445 4.093 1.00 0.00 N ATOM 334 CA ILE A 19 -0.956 -0.759 4.065 1.00 0.00 C ATOM 335 C ILE A 19 -0.146 -0.833 2.779 1.00 0.00 C ATOM 336 O ILE A 19 0.991 -1.292 2.770 1.00 0.00 O ATOM 337 CB ILE A 19 -1.798 -2.041 4.234 1.00 0.00 C ATOM 338 CG1 ILE A 19 -2.507 -2.018 5.590 1.00 0.00 C ATOM 339 CG2 ILE A 19 -0.925 -3.288 4.100 1.00 0.00 C ATOM 340 CD1 ILE A 19 -3.155 -3.334 5.970 1.00 0.00 C ATOM 0 H ILE A 19 -2.779 0.284 3.938 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.271 -0.693 4.911 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.548 -2.075 3.444 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.786 -1.744 6.360 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.270 -1.240 5.576 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.541 -4.179 4.223 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.460 -3.302 3.114 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.151 -3.274 4.867 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.636 -3.235 6.943 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.901 -3.601 5.222 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.395 -4.113 6.019 1.00 0.00 H new ATOM 352 N LEU A 20 -0.725 -0.340 1.707 1.00 0.00 N ATOM 353 CA LEU A 20 -0.041 -0.312 0.418 1.00 0.00 C ATOM 354 C LEU A 20 1.058 0.709 0.513 1.00 0.00 C ATOM 355 O LEU A 20 2.203 0.469 0.142 1.00 0.00 O ATOM 356 CB LEU A 20 -0.996 0.051 -0.724 1.00 0.00 C ATOM 357 CG LEU A 20 -2.187 -0.890 -0.922 1.00 0.00 C ATOM 358 CD1 LEU A 20 -2.472 -1.086 -2.403 1.00 0.00 C ATOM 359 CD2 LEU A 20 -1.945 -2.232 -0.243 1.00 0.00 C ATOM 0 H LEU A 20 -1.668 0.049 1.694 1.00 0.00 H new ATOM 0 HA LEU A 20 0.357 -1.302 0.196 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.377 1.057 -0.547 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.426 0.085 -1.652 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.059 -0.430 -0.458 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.322 -1.758 -2.524 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.702 -0.123 -2.860 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.596 -1.517 -2.888 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.807 -2.880 -0.400 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.057 -2.700 -0.668 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.797 -2.078 0.826 1.00 0.00 H new ATOM 371 N VAL A 21 0.694 1.833 1.092 1.00 0.00 N ATOM 372 CA VAL A 21 1.604 2.898 1.339 1.00 0.00 C ATOM 373 C VAL A 21 2.761 2.382 2.155 1.00 0.00 C ATOM 374 O VAL A 21 3.927 2.522 1.801 1.00 0.00 O ATOM 375 CB VAL A 21 0.894 3.927 2.180 1.00 0.00 C ATOM 376 CG1 VAL A 21 1.895 4.668 3.024 1.00 0.00 C ATOM 377 CG2 VAL A 21 0.051 4.836 1.314 1.00 0.00 C ATOM 0 H VAL A 21 -0.259 2.022 1.404 1.00 0.00 H new ATOM 0 HA VAL A 21 1.954 3.314 0.394 1.00 0.00 H new ATOM 0 HB VAL A 21 0.201 3.435 2.862 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.379 5.412 3.631 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.414 3.964 3.675 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.618 5.166 2.378 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.453 5.571 1.941 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.690 5.349 0.595 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.692 4.244 0.781 1.00 0.00 H new ATOM 387 N PHE A 22 2.378 1.760 3.262 1.00 0.00 N ATOM 388 CA PHE A 22 3.301 1.179 4.197 1.00 0.00 C ATOM 389 C PHE A 22 4.233 0.234 3.452 1.00 0.00 C ATOM 390 O PHE A 22 5.393 0.061 3.807 1.00 0.00 O ATOM 391 CB PHE A 22 2.467 0.470 5.242 1.00 0.00 C ATOM 392 CG PHE A 22 3.004 -0.826 5.600 1.00 0.00 C ATOM 393 CD1 PHE A 22 4.212 -0.920 6.219 1.00 0.00 C ATOM 394 CD2 PHE A 22 2.301 -1.935 5.284 1.00 0.00 C ATOM 395 CE1 PHE A 22 4.730 -2.145 6.530 1.00 0.00 C ATOM 396 CE2 PHE A 22 2.791 -3.175 5.587 1.00 0.00 C ATOM 397 CZ PHE A 22 4.014 -3.285 6.214 1.00 0.00 C ATOM 0 H PHE A 22 1.400 1.649 3.530 1.00 0.00 H new ATOM 0 HA PHE A 22 3.932 1.922 4.685 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.405 1.092 6.135 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.451 0.347 4.868 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.763 -0.024 6.465 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.346 -1.842 4.789 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.690 -2.223 7.018 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.225 -4.060 5.337 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.412 -4.259 6.458 1.00 0.00 H new ATOM 407 N LEU A 23 3.702 -0.332 2.385 1.00 0.00 N ATOM 408 CA LEU A 23 4.482 -1.244 1.514 1.00 0.00 C ATOM 409 C LEU A 23 5.352 -0.435 0.593 1.00 0.00 C ATOM 410 O LEU A 23 6.447 -0.834 0.202 1.00 0.00 O ATOM 411 CB LEU A 23 3.563 -2.108 0.643 1.00 0.00 C ATOM 412 CG LEU A 23 3.012 -3.352 1.310 1.00 0.00 C ATOM 413 CD1 LEU A 23 3.898 -4.550 1.015 1.00 0.00 C ATOM 414 CD2 LEU A 23 2.898 -3.114 2.792 1.00 0.00 C ATOM 0 H LEU A 23 2.737 -0.188 2.086 1.00 0.00 H new ATOM 0 HA LEU A 23 5.078 -1.887 2.161 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.726 -1.495 0.309 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.113 -2.408 -0.249 1.00 0.00 H new ATOM 0 HG LEU A 23 2.021 -3.569 0.912 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.488 -5.435 1.502 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.940 -4.715 -0.062 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.903 -4.361 1.393 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.502 -4.007 3.275 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.883 -2.887 3.201 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.227 -2.275 2.975 1.00 0.00 H new ATOM 426 N LYS A 24 4.810 0.698 0.252 1.00 0.00 N ATOM 427 CA LYS A 24 5.429 1.638 -0.639 1.00 0.00 C ATOM 428 C LYS A 24 6.610 2.309 0.021 1.00 0.00 C ATOM 429 O LYS A 24 7.678 2.448 -0.572 1.00 0.00 O ATOM 430 CB LYS A 24 4.365 2.648 -1.039 1.00 0.00 C ATOM 431 CG LYS A 24 3.974 2.536 -2.484 1.00 0.00 C ATOM 432 CD LYS A 24 2.589 1.934 -2.620 1.00 0.00 C ATOM 433 CE LYS A 24 2.465 1.095 -3.881 1.00 0.00 C ATOM 434 NZ LYS A 24 1.105 1.192 -4.482 1.00 0.00 N ATOM 0 H LYS A 24 3.899 1.003 0.596 1.00 0.00 H new ATOM 0 HA LYS A 24 5.817 1.133 -1.523 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.482 2.506 -0.416 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.734 3.655 -0.844 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.995 3.522 -2.949 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.698 1.918 -3.015 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.373 1.316 -1.748 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.845 2.731 -2.638 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.208 1.422 -4.609 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.685 0.053 -3.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.062 0.606 -5.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.398 0.856 -3.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.905 2.182 -4.729 1.00 0.00 H new ATOM 448 N THR A 25 6.400 2.700 1.257 1.00 0.00 N ATOM 449 CA THR A 25 7.417 3.348 2.051 1.00 0.00 C ATOM 450 C THR A 25 8.503 2.356 2.423 1.00 0.00 C ATOM 451 O THR A 25 9.690 2.647 2.312 1.00 0.00 O ATOM 452 CB THR A 25 6.794 3.936 3.312 1.00 0.00 C ATOM 453 OG1 THR A 25 7.796 4.359 4.221 1.00 0.00 O ATOM 454 CG2 THR A 25 5.896 2.958 4.036 1.00 0.00 C ATOM 0 H THR A 25 5.512 2.576 1.743 1.00 0.00 H new ATOM 0 HA THR A 25 7.862 4.152 1.465 1.00 0.00 H new ATOM 0 HB THR A 25 6.193 4.781 2.975 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.374 4.734 5.022 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.482 3.434 4.925 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.084 2.653 3.376 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.474 2.082 4.329 1.00 0.00 H new ATOM 462 N ARG A 26 8.096 1.167 2.848 1.00 0.00 N ATOM 463 CA ARG A 26 9.059 0.140 3.205 1.00 0.00 C ATOM 464 C ARG A 26 9.953 -0.141 2.017 1.00 0.00 C ATOM 465 O ARG A 26 11.164 -0.302 2.151 1.00 0.00 O ATOM 466 CB ARG A 26 8.320 -1.125 3.611 1.00 0.00 C ATOM 467 CG ARG A 26 7.662 -1.048 4.982 1.00 0.00 C ATOM 468 CD ARG A 26 8.561 -0.393 6.015 1.00 0.00 C ATOM 469 NE ARG A 26 9.820 -1.114 6.185 1.00 0.00 N ATOM 470 CZ ARG A 26 10.586 -1.026 7.270 1.00 0.00 C ATOM 471 NH1 ARG A 26 10.229 -0.245 8.282 1.00 0.00 N ATOM 472 NH2 ARG A 26 11.713 -1.721 7.344 1.00 0.00 N ATOM 0 H ARG A 26 7.119 0.894 2.952 1.00 0.00 H new ATOM 0 HA ARG A 26 9.670 0.480 4.041 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.556 -1.342 2.865 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.020 -1.960 3.602 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.731 -0.486 4.905 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.401 -2.053 5.315 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.770 0.634 5.714 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.039 -0.345 6.971 1.00 0.00 H new ATOM 0 HE ARG A 26 10.131 -1.721 5.427 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.363 0.292 8.231 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.820 -0.182 9.111 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.993 -2.323 6.570 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.300 -1.654 8.175 1.00 0.00 H new ATOM 486 N VAL A 27 9.327 -0.173 0.854 1.00 0.00 N ATOM 487 CA VAL A 27 10.000 -0.410 -0.399 1.00 0.00 C ATOM 488 C VAL A 27 10.733 0.851 -0.865 1.00 0.00 C ATOM 489 O VAL A 27 11.656 0.790 -1.673 1.00 0.00 O ATOM 490 CB VAL A 27 8.952 -0.807 -1.442 1.00 0.00 C ATOM 491 CG1 VAL A 27 9.327 -0.309 -2.816 1.00 0.00 C ATOM 492 CG2 VAL A 27 8.727 -2.310 -1.436 1.00 0.00 C ATOM 0 H VAL A 27 8.321 -0.032 0.758 1.00 0.00 H new ATOM 0 HA VAL A 27 10.734 -1.205 -0.272 1.00 0.00 H new ATOM 0 HB VAL A 27 8.011 -0.328 -1.172 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.562 -0.608 -3.533 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.405 0.778 -2.800 1.00 0.00 H new ATOM 0 HG13 VAL A 27 10.286 -0.737 -3.109 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.978 -2.569 -2.185 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.663 -2.819 -1.667 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.378 -2.622 -0.452 1.00 0.00 H new ATOM 502 N LEU A 28 10.305 1.984 -0.331 1.00 0.00 N ATOM 503 CA LEU A 28 10.876 3.267 -0.639 1.00 0.00 C ATOM 504 C LEU A 28 12.168 3.387 0.122 1.00 0.00 C ATOM 505 O LEU A 28 13.221 3.691 -0.432 1.00 0.00 O ATOM 506 CB LEU A 28 9.865 4.361 -0.248 1.00 0.00 C ATOM 507 CG LEU A 28 10.142 5.133 1.046 1.00 0.00 C ATOM 508 CD1 LEU A 28 11.481 5.850 0.987 1.00 0.00 C ATOM 509 CD2 LEU A 28 9.023 6.127 1.327 1.00 0.00 C ATOM 0 H LEU A 28 9.537 2.029 0.339 1.00 0.00 H new ATOM 0 HA LEU A 28 11.089 3.379 -1.702 1.00 0.00 H new ATOM 0 HB2 LEU A 28 9.810 5.079 -1.066 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.882 3.899 -0.163 1.00 0.00 H new ATOM 0 HG LEU A 28 10.182 4.410 1.861 1.00 0.00 H new ATOM 0 HD11 LEU A 28 11.647 6.388 1.920 1.00 0.00 H new ATOM 0 HD12 LEU A 28 12.278 5.121 0.842 1.00 0.00 H new ATOM 0 HD13 LEU A 28 11.479 6.556 0.157 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.238 6.665 2.250 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.950 6.836 0.502 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.079 5.592 1.430 1.00 0.00 H new ATOM 521 N LYS A 29 12.059 3.087 1.398 1.00 0.00 N ATOM 522 CA LYS A 29 13.191 3.098 2.298 1.00 0.00 C ATOM 523 C LYS A 29 14.119 1.966 1.933 1.00 0.00 C ATOM 524 O LYS A 29 15.313 2.005 2.214 1.00 0.00 O ATOM 525 CB LYS A 29 12.735 2.984 3.754 1.00 0.00 C ATOM 526 CG LYS A 29 12.164 1.622 4.113 1.00 0.00 C ATOM 527 CD LYS A 29 11.798 1.544 5.585 1.00 0.00 C ATOM 528 CE LYS A 29 12.959 1.036 6.423 1.00 0.00 C ATOM 529 NZ LYS A 29 13.811 2.148 6.926 1.00 0.00 N ATOM 0 H LYS A 29 11.178 2.827 1.842 1.00 0.00 H new ATOM 0 HA LYS A 29 13.721 4.045 2.199 1.00 0.00 H new ATOM 0 HB2 LYS A 29 13.581 3.197 4.408 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.981 3.747 3.950 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.280 1.425 3.506 1.00 0.00 H new ATOM 0 HG3 LYS A 29 12.893 0.847 3.876 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.497 2.530 5.939 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.940 0.884 5.713 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.574 0.464 7.267 1.00 0.00 H new ATOM 0 HE3 LYS A 29 13.566 0.355 5.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.789 2.012 6.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 13.448 3.054 6.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 13.793 2.156 7.966 1.00 0.00 H new ATOM 543 N ARG A 30 13.563 0.990 1.235 1.00 0.00 N ATOM 544 CA ARG A 30 14.327 -0.124 0.750 1.00 0.00 C ATOM 545 C ARG A 30 15.035 0.359 -0.485 1.00 0.00 C ATOM 546 O ARG A 30 16.168 -0.002 -0.764 1.00 0.00 O ATOM 547 CB ARG A 30 13.403 -1.308 0.440 1.00 0.00 C ATOM 548 CG ARG A 30 13.010 -1.450 -1.023 1.00 0.00 C ATOM 549 CD ARG A 30 13.312 -2.843 -1.552 1.00 0.00 C ATOM 550 NE ARG A 30 13.599 -2.838 -2.985 1.00 0.00 N ATOM 551 CZ ARG A 30 13.915 -3.928 -3.682 1.00 0.00 C ATOM 552 NH1 ARG A 30 13.988 -5.109 -3.081 1.00 0.00 N ATOM 553 NH2 ARG A 30 14.160 -3.836 -4.981 1.00 0.00 N ATOM 0 H ARG A 30 12.572 0.956 0.995 1.00 0.00 H new ATOM 0 HA ARG A 30 15.045 -0.476 1.491 1.00 0.00 H new ATOM 0 HB2 ARG A 30 13.895 -2.227 0.760 1.00 0.00 H new ATOM 0 HB3 ARG A 30 12.496 -1.208 1.036 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.946 -1.240 -1.136 1.00 0.00 H new ATOM 0 HG3 ARG A 30 13.546 -0.710 -1.618 1.00 0.00 H new ATOM 0 HD2 ARG A 30 14.164 -3.258 -1.014 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.462 -3.497 -1.355 1.00 0.00 H new ATOM 0 HE ARG A 30 13.555 -1.947 -3.480 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.802 -5.185 -2.081 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.230 -5.941 -3.619 1.00 0.00 H new ATOM 0 HH21 ARG A 30 14.107 -2.930 -5.447 1.00 0.00 H new ATOM 0 HH22 ARG A 30 14.402 -4.671 -5.515 1.00 0.00 H new ATOM 567 N TRP A 31 14.319 1.229 -1.185 1.00 0.00 N ATOM 568 CA TRP A 31 14.769 1.866 -2.363 1.00 0.00 C ATOM 569 C TRP A 31 15.899 2.792 -1.996 1.00 0.00 C ATOM 570 O TRP A 31 16.942 2.799 -2.638 1.00 0.00 O ATOM 571 CB TRP A 31 13.600 2.612 -2.938 1.00 0.00 C ATOM 572 CG TRP A 31 13.336 2.189 -4.290 1.00 0.00 C ATOM 573 CD1 TRP A 31 12.469 1.278 -4.681 1.00 0.00 C ATOM 574 CD2 TRP A 31 14.004 2.640 -5.405 1.00 0.00 C ATOM 575 NE1 TRP A 31 12.527 1.132 -6.037 1.00 0.00 N ATOM 576 CE2 TRP A 31 13.485 1.983 -6.508 1.00 0.00 C ATOM 577 CE3 TRP A 31 14.988 3.555 -5.537 1.00 0.00 C ATOM 578 CZ2 TRP A 31 13.940 2.225 -7.783 1.00 0.00 C ATOM 579 CZ3 TRP A 31 15.475 3.827 -6.803 1.00 0.00 C ATOM 580 CH2 TRP A 31 14.942 3.158 -7.925 1.00 0.00 C ATOM 0 H TRP A 31 13.374 1.505 -0.916 1.00 0.00 H new ATOM 0 HA TRP A 31 15.140 1.160 -3.105 1.00 0.00 H new ATOM 0 HB2 TRP A 31 12.717 2.444 -2.321 1.00 0.00 H new ATOM 0 HB3 TRP A 31 13.802 3.683 -2.920 1.00 0.00 H new ATOM 0 HD1 TRP A 31 11.810 0.728 -4.026 1.00 0.00 H new ATOM 0 HE1 TRP A 31 11.956 0.500 -6.598 1.00 0.00 H new ATOM 0 HE3 TRP A 31 15.387 4.064 -4.672 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 13.529 1.705 -8.636 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 16.264 4.553 -6.933 1.00 0.00 H new ATOM 0 HH2 TRP A 31 15.326 3.381 -8.910 1.00 0.00 H new ATOM 591 N ARG A 32 15.705 3.532 -0.900 1.00 0.00 N ATOM 592 CA ARG A 32 16.728 4.415 -0.394 1.00 0.00 C ATOM 593 C ARG A 32 17.958 3.594 -0.073 1.00 0.00 C ATOM 594 O ARG A 32 19.083 3.918 -0.436 1.00 0.00 O ATOM 595 CB ARG A 32 16.197 5.016 0.869 1.00 0.00 C ATOM 596 CG ARG A 32 15.013 5.925 0.634 1.00 0.00 C ATOM 597 CD ARG A 32 14.469 6.456 1.938 1.00 0.00 C ATOM 598 NE ARG A 32 13.686 7.676 1.755 1.00 0.00 N ATOM 599 CZ ARG A 32 12.967 8.244 2.720 1.00 0.00 C ATOM 600 NH1 ARG A 32 12.924 7.705 3.932 1.00 0.00 N ATOM 601 NH2 ARG A 32 12.286 9.356 2.471 1.00 0.00 N ATOM 0 H ARG A 32 14.843 3.528 -0.354 1.00 0.00 H new ATOM 0 HA ARG A 32 16.986 5.188 -1.118 1.00 0.00 H new ATOM 0 HB2 ARG A 32 15.906 4.217 1.551 1.00 0.00 H new ATOM 0 HB3 ARG A 32 16.991 5.580 1.359 1.00 0.00 H new ATOM 0 HG2 ARG A 32 15.310 6.756 -0.005 1.00 0.00 H new ATOM 0 HG3 ARG A 32 14.231 5.380 0.105 1.00 0.00 H new ATOM 0 HD2 ARG A 32 13.846 5.694 2.407 1.00 0.00 H new ATOM 0 HD3 ARG A 32 15.296 6.656 2.620 1.00 0.00 H new ATOM 0 HE ARG A 32 13.691 8.117 0.835 1.00 0.00 H new ATOM 0 HH11 ARG A 32 13.444 6.850 4.129 1.00 0.00 H new ATOM 0 HH12 ARG A 32 12.371 8.146 4.667 1.00 0.00 H new ATOM 0 HH21 ARG A 32 12.314 9.774 1.541 1.00 0.00 H new ATOM 0 HH22 ARG A 32 11.734 9.792 3.210 1.00 0.00 H new ATOM 615 N LEU A 33 17.670 2.508 0.615 1.00 0.00 N ATOM 616 CA LEU A 33 18.615 1.528 1.051 1.00 0.00 C ATOM 617 C LEU A 33 19.251 0.844 -0.120 1.00 0.00 C ATOM 618 O LEU A 33 20.448 0.564 -0.152 1.00 0.00 O ATOM 619 CB LEU A 33 17.791 0.533 1.831 1.00 0.00 C ATOM 620 CG LEU A 33 17.528 0.900 3.275 1.00 0.00 C ATOM 621 CD1 LEU A 33 18.252 -0.040 4.228 1.00 0.00 C ATOM 622 CD2 LEU A 33 17.912 2.346 3.528 1.00 0.00 C ATOM 0 H LEU A 33 16.715 2.283 0.895 1.00 0.00 H new ATOM 0 HA LEU A 33 19.420 1.971 1.637 1.00 0.00 H new ATOM 0 HB2 LEU A 33 16.834 0.404 1.326 1.00 0.00 H new ATOM 0 HB3 LEU A 33 18.297 -0.432 1.805 1.00 0.00 H new ATOM 0 HG LEU A 33 16.460 0.790 3.466 1.00 0.00 H new ATOM 0 HD11 LEU A 33 18.042 0.252 5.257 1.00 0.00 H new ATOM 0 HD12 LEU A 33 17.908 -1.061 4.063 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.326 0.015 4.048 1.00 0.00 H new ATOM 0 HD21 LEU A 33 17.718 2.597 4.571 1.00 0.00 H new ATOM 0 HD22 LEU A 33 18.972 2.484 3.313 1.00 0.00 H new ATOM 0 HD23 LEU A 33 17.323 2.997 2.882 1.00 0.00 H new ATOM 634 N PHE A 34 18.408 0.598 -1.081 1.00 0.00 N ATOM 635 CA PHE A 34 18.802 -0.051 -2.310 1.00 0.00 C ATOM 636 C PHE A 34 19.529 0.924 -3.179 1.00 0.00 C ATOM 637 O PHE A 34 20.290 0.564 -4.076 1.00 0.00 O ATOM 638 CB PHE A 34 17.584 -0.592 -3.006 1.00 0.00 C ATOM 639 CG PHE A 34 17.435 -2.030 -2.767 1.00 0.00 C ATOM 640 CD1 PHE A 34 17.759 -2.523 -1.535 1.00 0.00 C ATOM 641 CD2 PHE A 34 17.010 -2.880 -3.755 1.00 0.00 C ATOM 642 CE1 PHE A 34 17.665 -3.860 -1.272 1.00 0.00 C ATOM 643 CE2 PHE A 34 16.904 -4.226 -3.509 1.00 0.00 C ATOM 644 CZ PHE A 34 17.234 -4.725 -2.261 1.00 0.00 C ATOM 0 H PHE A 34 17.419 0.842 -1.039 1.00 0.00 H new ATOM 0 HA PHE A 34 19.471 -0.883 -2.093 1.00 0.00 H new ATOM 0 HB2 PHE A 34 16.696 -0.068 -2.652 1.00 0.00 H new ATOM 0 HB3 PHE A 34 17.660 -0.404 -4.077 1.00 0.00 H new ATOM 0 HD1 PHE A 34 18.093 -1.848 -0.761 1.00 0.00 H new ATOM 0 HD2 PHE A 34 16.758 -2.489 -4.730 1.00 0.00 H new ATOM 0 HE1 PHE A 34 17.926 -4.240 -0.295 1.00 0.00 H new ATOM 0 HE2 PHE A 34 16.564 -4.894 -4.287 1.00 0.00 H new ATOM 0 HZ PHE A 34 17.155 -5.783 -2.061 1.00 0.00 H new ATOM 654 N SER A 35 19.289 2.173 -2.869 1.00 0.00 N ATOM 655 CA SER A 35 19.932 3.269 -3.603 1.00 0.00 C ATOM 656 C SER A 35 21.192 3.733 -2.882 1.00 0.00 C ATOM 657 O SER A 35 22.141 4.195 -3.515 1.00 0.00 O ATOM 658 CB SER A 35 18.994 4.461 -3.821 1.00 0.00 C ATOM 659 OG SER A 35 18.953 4.829 -5.189 1.00 0.00 O ATOM 0 H SER A 35 18.661 2.470 -2.122 1.00 0.00 H new ATOM 0 HA SER A 35 20.196 2.873 -4.584 1.00 0.00 H new ATOM 0 HB2 SER A 35 17.991 4.207 -3.478 1.00 0.00 H new ATOM 0 HB3 SER A 35 19.330 5.308 -3.222 1.00 0.00 H new ATOM 0 HG SER A 35 18.347 5.590 -5.305 1.00 0.00 H new ATOM 665 N LYS A 36 21.199 3.611 -1.559 1.00 0.00 N ATOM 666 CA LYS A 36 22.355 4.027 -0.772 1.00 0.00 C ATOM 667 C LYS A 36 23.459 2.980 -0.826 1.00 0.00 C ATOM 668 O LYS A 36 24.639 3.287 -0.653 1.00 0.00 O ATOM 669 CB LYS A 36 21.936 4.322 0.676 1.00 0.00 C ATOM 670 CG LYS A 36 22.102 3.160 1.649 1.00 0.00 C ATOM 671 CD LYS A 36 21.937 3.615 3.091 1.00 0.00 C ATOM 672 CE LYS A 36 20.590 4.282 3.318 1.00 0.00 C ATOM 673 NZ LYS A 36 20.677 5.764 3.206 1.00 0.00 N ATOM 0 H LYS A 36 20.426 3.231 -1.013 1.00 0.00 H new ATOM 0 HA LYS A 36 22.754 4.944 -1.204 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.520 5.167 1.041 1.00 0.00 H new ATOM 0 HB3 LYS A 36 20.891 4.631 0.679 1.00 0.00 H new ATOM 0 HG2 LYS A 36 21.367 2.387 1.424 1.00 0.00 H new ATOM 0 HG3 LYS A 36 23.087 2.712 1.518 1.00 0.00 H new ATOM 0 HD2 LYS A 36 22.036 2.758 3.757 1.00 0.00 H new ATOM 0 HD3 LYS A 36 22.736 4.311 3.347 1.00 0.00 H new ATOM 0 HE2 LYS A 36 19.871 3.905 2.591 1.00 0.00 H new ATOM 0 HE3 LYS A 36 20.214 4.014 4.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 20.600 6.189 4.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 21.589 6.027 2.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 19.902 6.113 2.606 1.00 0.00 H new ATOM 687 N HIS A 37 23.061 1.745 -1.074 1.00 0.00 N ATOM 688 CA HIS A 37 23.996 0.633 -1.158 1.00 0.00 C ATOM 689 C HIS A 37 24.734 0.633 -2.494 1.00 0.00 C ATOM 690 O HIS A 37 25.960 0.540 -2.538 1.00 0.00 O ATOM 691 CB HIS A 37 23.249 -0.686 -0.966 1.00 0.00 C ATOM 692 CG HIS A 37 23.573 -1.370 0.323 1.00 0.00 C ATOM 693 ND1 HIS A 37 24.194 -2.599 0.392 1.00 0.00 N ATOM 694 CD2 HIS A 37 23.359 -0.986 1.603 1.00 0.00 C ATOM 695 CE1 HIS A 37 24.347 -2.942 1.659 1.00 0.00 C ATOM 696 NE2 HIS A 37 23.850 -1.979 2.414 1.00 0.00 N ATOM 0 H HIS A 37 22.086 1.484 -1.222 1.00 0.00 H new ATOM 0 HA HIS A 37 24.737 0.746 -0.367 1.00 0.00 H new ATOM 0 HB2 HIS A 37 22.176 -0.497 -1.009 1.00 0.00 H new ATOM 0 HB3 HIS A 37 23.488 -1.354 -1.793 1.00 0.00 H new ATOM 0 HD2 HIS A 37 22.889 -0.069 1.926 1.00 0.00 H new ATOM 0 HE1 HIS A 37 24.801 -3.854 2.016 1.00 0.00 H new ATOM 0 HE2 HIS A 37 23.834 -1.974 3.434 1.00 0.00 H new ATOM 705 N GLU A 38 23.977 0.733 -3.580 1.00 0.00 N ATOM 706 CA GLU A 38 24.553 0.744 -4.916 1.00 0.00 C ATOM 707 C GLU A 38 24.862 2.168 -5.365 1.00 0.00 C ATOM 708 O GLU A 38 25.745 2.336 -6.232 1.00 0.00 O ATOM 709 CB GLU A 38 23.594 0.079 -5.904 1.00 0.00 C ATOM 710 CG GLU A 38 23.898 -1.390 -6.152 1.00 0.00 C ATOM 711 CD GLU A 38 23.188 -1.934 -7.377 1.00 0.00 C ATOM 712 OE1 GLU A 38 22.344 -1.211 -7.947 1.00 0.00 O ATOM 713 OE2 GLU A 38 23.477 -3.085 -7.768 1.00 0.00 O ATOM 714 OXT GLU A 38 24.218 3.104 -4.845 1.00 0.00 O ATOM 0 H GLU A 38 22.960 0.808 -3.560 1.00 0.00 H new ATOM 0 HA GLU A 38 25.488 0.184 -4.891 1.00 0.00 H new ATOM 0 HB2 GLU A 38 22.575 0.172 -5.527 1.00 0.00 H new ATOM 0 HB3 GLU A 38 23.633 0.615 -6.852 1.00 0.00 H new ATOM 0 HG2 GLU A 38 24.974 -1.519 -6.273 1.00 0.00 H new ATOM 0 HG3 GLU A 38 23.603 -1.971 -5.278 1.00 0.00 H new TER 721 GLU A 38