USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=6 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+ 174:sc= -0.442 (180deg=-0.469) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -1.47 K(o=-1.5,f=-3.4!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN :FLIP amide:sc= 0.553 F(o=-2.2!,f=0.55) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -3.7! C(o=-3.7!,f=-5.6!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -27.793 -6.063 3.224 1.00 0.00 N ATOM 2 CA VAL A 1 -28.068 -4.916 4.126 1.00 0.00 C ATOM 3 C VAL A 1 -27.587 -3.607 3.509 1.00 0.00 C ATOM 4 O VAL A 1 -26.894 -3.608 2.491 1.00 0.00 O ATOM 5 CB VAL A 1 -27.387 -5.107 5.495 1.00 0.00 C ATOM 6 CG1 VAL A 1 -28.015 -6.270 6.250 1.00 0.00 C ATOM 7 CG2 VAL A 1 -25.890 -5.317 5.322 1.00 0.00 C ATOM 0 H1 VAL A 1 -28.036 -6.951 3.708 1.00 0.00 H new ATOM 0 H2 VAL A 1 -28.366 -5.971 2.361 1.00 0.00 H new ATOM 0 H3 VAL A 1 -26.784 -6.072 2.971 1.00 0.00 H new ATOM 0 HA VAL A 1 -29.148 -4.872 4.268 1.00 0.00 H new ATOM 0 HB VAL A 1 -27.537 -4.202 6.084 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -27.520 -6.388 7.214 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -29.075 -6.071 6.409 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -27.901 -7.185 5.669 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -25.426 -5.450 6.299 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -25.715 -6.204 4.713 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -25.455 -4.447 4.829 1.00 0.00 H new ATOM 19 N MET A 2 -27.965 -2.490 4.124 1.00 0.00 N ATOM 20 CA MET A 2 -27.576 -1.185 3.640 1.00 0.00 C ATOM 21 C MET A 2 -26.063 -0.998 3.734 1.00 0.00 C ATOM 22 O MET A 2 -25.404 -0.709 2.737 1.00 0.00 O ATOM 23 CB MET A 2 -28.301 -0.113 4.447 1.00 0.00 C ATOM 24 CG MET A 2 -29.522 0.447 3.743 1.00 0.00 C ATOM 25 SD MET A 2 -29.100 1.439 2.298 1.00 0.00 S ATOM 26 CE MET A 2 -28.902 3.056 3.044 1.00 0.00 C ATOM 0 H MET A 2 -28.544 -2.471 4.963 1.00 0.00 H new ATOM 0 HA MET A 2 -27.855 -1.097 2.590 1.00 0.00 H new ATOM 0 HB2 MET A 2 -28.604 -0.533 5.406 1.00 0.00 H new ATOM 0 HB3 MET A 2 -27.608 0.701 4.661 1.00 0.00 H new ATOM 0 HG2 MET A 2 -30.169 -0.375 3.437 1.00 0.00 H new ATOM 0 HG3 MET A 2 -30.092 1.057 4.444 1.00 0.00 H new ATOM 0 HE1 MET A 2 -28.639 3.782 2.275 1.00 0.00 H new ATOM 0 HE2 MET A 2 -29.836 3.354 3.520 1.00 0.00 H new ATOM 0 HE3 MET A 2 -28.110 3.017 3.792 1.00 0.00 H new ATOM 36 N PRO A 3 -25.491 -1.171 4.937 1.00 0.00 N ATOM 37 CA PRO A 3 -24.057 -1.034 5.162 1.00 0.00 C ATOM 38 C PRO A 3 -23.359 -2.390 4.979 1.00 0.00 C ATOM 39 O PRO A 3 -23.831 -3.220 4.203 1.00 0.00 O ATOM 40 CB PRO A 3 -24.058 -0.557 6.613 1.00 0.00 C ATOM 41 CG PRO A 3 -25.081 -1.432 7.229 1.00 0.00 C ATOM 42 CD PRO A 3 -26.183 -1.532 6.195 1.00 0.00 C ATOM 0 HA PRO A 3 -23.525 -0.367 4.483 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -23.082 -0.679 7.082 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -24.321 0.498 6.695 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -24.671 -2.414 7.465 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -25.452 -1.009 8.162 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -26.605 -2.536 6.150 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -27.005 -0.850 6.414 1.00 0.00 H new ATOM 50 N LYS A 4 -22.248 -2.624 5.675 1.00 0.00 N ATOM 51 CA LYS A 4 -21.516 -3.886 5.569 1.00 0.00 C ATOM 52 C LYS A 4 -20.829 -4.031 4.218 1.00 0.00 C ATOM 53 O LYS A 4 -19.790 -4.678 4.121 1.00 0.00 O ATOM 54 CB LYS A 4 -22.448 -5.069 5.816 1.00 0.00 C ATOM 55 CG LYS A 4 -21.722 -6.398 5.941 1.00 0.00 C ATOM 56 CD LYS A 4 -22.645 -7.571 5.647 1.00 0.00 C ATOM 57 CE LYS A 4 -22.632 -8.587 6.777 1.00 0.00 C ATOM 58 NZ LYS A 4 -22.777 -9.981 6.274 1.00 0.00 N ATOM 0 H LYS A 4 -21.833 -1.953 6.321 1.00 0.00 H new ATOM 0 HA LYS A 4 -20.741 -3.877 6.336 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -23.018 -4.888 6.728 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -23.166 -5.132 4.999 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -20.877 -6.418 5.252 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -21.315 -6.498 6.947 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -23.661 -7.207 5.496 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -22.338 -8.053 4.719 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -21.700 -8.498 7.334 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -23.442 -8.366 7.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -22.763 -10.643 7.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -23.679 -10.074 5.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -21.991 -10.201 5.630 1.00 0.00 H new ATOM 72 N GLN A 5 -21.393 -3.422 3.183 1.00 0.00 N ATOM 73 CA GLN A 5 -20.808 -3.482 1.861 1.00 0.00 C ATOM 74 C GLN A 5 -19.920 -2.269 1.654 1.00 0.00 C ATOM 75 O GLN A 5 -18.921 -2.322 0.941 1.00 0.00 O ATOM 76 CB GLN A 5 -21.929 -3.586 0.814 1.00 0.00 C ATOM 77 CG GLN A 5 -22.032 -2.423 -0.166 1.00 0.00 C ATOM 78 CD GLN A 5 -21.441 -2.725 -1.509 1.00 0.00 C ATOM 79 OE1 GLN A 5 -20.410 -2.171 -1.887 1.00 0.00 O ATOM 80 NE2 GLN A 5 -22.077 -3.593 -2.243 1.00 0.00 N ATOM 0 H GLN A 5 -22.256 -2.881 3.239 1.00 0.00 H new ATOM 0 HA GLN A 5 -20.181 -4.367 1.751 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -21.785 -4.504 0.245 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -22.881 -3.681 1.337 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -23.081 -2.154 -0.291 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -21.528 -1.554 0.258 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -22.929 -4.030 -1.892 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -21.723 -3.835 -3.168 1.00 0.00 H new ATOM 89 N ILE A 6 -20.273 -1.193 2.340 1.00 0.00 N ATOM 90 CA ILE A 6 -19.514 0.027 2.298 1.00 0.00 C ATOM 91 C ILE A 6 -18.423 -0.023 3.360 1.00 0.00 C ATOM 92 O ILE A 6 -17.376 0.607 3.230 1.00 0.00 O ATOM 93 CB ILE A 6 -20.384 1.275 2.525 1.00 0.00 C ATOM 94 CG1 ILE A 6 -21.496 1.051 3.562 1.00 0.00 C ATOM 95 CG2 ILE A 6 -20.965 1.724 1.204 1.00 0.00 C ATOM 96 CD1 ILE A 6 -20.989 0.600 4.914 1.00 0.00 C ATOM 0 H ILE A 6 -21.097 -1.151 2.940 1.00 0.00 H new ATOM 0 HA ILE A 6 -19.083 0.107 1.300 1.00 0.00 H new ATOM 0 HB ILE A 6 -19.743 2.055 2.935 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -22.057 1.978 3.685 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -22.193 0.305 3.179 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -21.583 2.609 1.360 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -20.156 1.963 0.513 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -21.576 0.924 0.785 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -21.832 0.463 5.592 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -20.454 -0.343 4.806 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -20.316 1.355 5.320 1.00 0.00 H new ATOM 108 N VAL A 7 -18.680 -0.824 4.399 1.00 0.00 N ATOM 109 CA VAL A 7 -17.749 -1.027 5.482 1.00 0.00 C ATOM 110 C VAL A 7 -16.674 -1.965 4.985 1.00 0.00 C ATOM 111 O VAL A 7 -15.490 -1.766 5.212 1.00 0.00 O ATOM 112 CB VAL A 7 -18.471 -1.618 6.708 1.00 0.00 C ATOM 113 CG1 VAL A 7 -18.475 -3.138 6.683 1.00 0.00 C ATOM 114 CG2 VAL A 7 -17.844 -1.099 7.975 1.00 0.00 C ATOM 0 H VAL A 7 -19.550 -1.347 4.500 1.00 0.00 H new ATOM 0 HA VAL A 7 -17.308 -0.080 5.793 1.00 0.00 H new ATOM 0 HB VAL A 7 -19.512 -1.297 6.674 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -18.994 -3.515 7.565 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -18.986 -3.486 5.785 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -17.448 -3.505 6.681 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -18.361 -1.522 8.836 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -16.793 -1.386 8.005 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -17.924 -0.012 8.002 1.00 0.00 H new ATOM 124 N TYR A 8 -17.131 -2.952 4.229 1.00 0.00 N ATOM 125 CA TYR A 8 -16.261 -3.915 3.585 1.00 0.00 C ATOM 126 C TYR A 8 -15.346 -3.148 2.672 1.00 0.00 C ATOM 127 O TYR A 8 -14.126 -3.281 2.711 1.00 0.00 O ATOM 128 CB TYR A 8 -17.079 -4.879 2.751 1.00 0.00 C ATOM 129 CG TYR A 8 -16.721 -6.290 3.047 1.00 0.00 C ATOM 130 CD1 TYR A 8 -16.570 -6.700 4.353 1.00 0.00 C ATOM 131 CD2 TYR A 8 -16.483 -7.200 2.041 1.00 0.00 C ATOM 132 CE1 TYR A 8 -16.201 -7.957 4.655 1.00 0.00 C ATOM 133 CE2 TYR A 8 -16.116 -8.481 2.328 1.00 0.00 C ATOM 134 CZ TYR A 8 -15.970 -8.869 3.645 1.00 0.00 C ATOM 135 OH TYR A 8 -15.593 -10.156 3.949 1.00 0.00 O ATOM 0 H TYR A 8 -18.123 -3.105 4.046 1.00 0.00 H new ATOM 0 HA TYR A 8 -15.704 -4.479 4.333 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -18.140 -4.722 2.947 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -16.917 -4.675 1.693 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -16.752 -5.996 5.152 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -16.589 -6.894 1.011 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -16.085 -8.253 5.687 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -15.941 -9.188 1.530 1.00 0.00 H new ATOM 0 HH TYR A 8 -15.473 -10.666 3.121 1.00 0.00 H new ATOM 145 N TRP A 9 -15.981 -2.290 1.882 1.00 0.00 N ATOM 146 CA TRP A 9 -15.278 -1.418 0.969 1.00 0.00 C ATOM 147 C TRP A 9 -14.306 -0.602 1.764 1.00 0.00 C ATOM 148 O TRP A 9 -13.085 -0.696 1.635 1.00 0.00 O ATOM 149 CB TRP A 9 -16.273 -0.461 0.327 1.00 0.00 C ATOM 150 CG TRP A 9 -16.598 -0.809 -1.047 1.00 0.00 C ATOM 151 CD1 TRP A 9 -17.765 -1.256 -1.526 1.00 0.00 C ATOM 152 CD2 TRP A 9 -15.720 -0.718 -2.119 1.00 0.00 C ATOM 153 NE1 TRP A 9 -17.646 -1.460 -2.882 1.00 0.00 N ATOM 154 CE2 TRP A 9 -16.392 -1.131 -3.260 1.00 0.00 C ATOM 155 CE3 TRP A 9 -14.419 -0.322 -2.197 1.00 0.00 C ATOM 156 CZ2 TRP A 9 -15.794 -1.160 -4.499 1.00 0.00 C ATOM 157 CZ3 TRP A 9 -13.804 -0.341 -3.423 1.00 0.00 C ATOM 158 CH2 TRP A 9 -14.502 -0.763 -4.568 1.00 0.00 C ATOM 0 H TRP A 9 -16.995 -2.185 1.862 1.00 0.00 H new ATOM 0 HA TRP A 9 -14.771 -2.006 0.204 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -17.189 -0.449 0.918 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -15.864 0.549 0.352 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -18.657 -1.429 -0.942 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -18.383 -1.803 -3.499 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -13.885 -0.001 -1.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -16.332 -1.485 -5.377 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -12.774 -0.029 -3.509 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -13.997 -0.771 -5.522 1.00 0.00 H new ATOM 169 N LYS A 10 -14.916 0.192 2.607 1.00 0.00 N ATOM 170 CA LYS A 10 -14.217 1.076 3.510 1.00 0.00 C ATOM 171 C LYS A 10 -13.103 0.332 4.233 1.00 0.00 C ATOM 172 O LYS A 10 -11.953 0.758 4.225 1.00 0.00 O ATOM 173 CB LYS A 10 -15.211 1.654 4.518 1.00 0.00 C ATOM 174 CG LYS A 10 -14.556 2.401 5.660 1.00 0.00 C ATOM 175 CD LYS A 10 -15.092 1.953 7.012 1.00 0.00 C ATOM 176 CE LYS A 10 -13.964 1.663 7.990 1.00 0.00 C ATOM 177 NZ LYS A 10 -14.362 0.661 9.017 1.00 0.00 N ATOM 0 H LYS A 10 -15.931 0.244 2.688 1.00 0.00 H new ATOM 0 HA LYS A 10 -13.766 1.887 2.939 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -15.892 2.328 3.998 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -15.815 0.843 4.925 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.478 2.243 5.626 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.725 3.471 5.539 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -15.741 2.727 7.422 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -15.703 1.060 6.884 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.095 1.297 7.443 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.664 2.588 8.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.565 0.492 9.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -15.175 1.021 9.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -14.624 -0.230 8.549 1.00 0.00 H new ATOM 191 N GLN A 11 -13.448 -0.791 4.846 1.00 0.00 N ATOM 192 CA GLN A 11 -12.460 -1.585 5.570 1.00 0.00 C ATOM 193 C GLN A 11 -11.491 -2.269 4.615 1.00 0.00 C ATOM 194 O GLN A 11 -10.617 -3.029 5.027 1.00 0.00 O ATOM 195 CB GLN A 11 -13.129 -2.606 6.498 1.00 0.00 C ATOM 196 CG GLN A 11 -13.625 -3.868 5.797 1.00 0.00 C ATOM 197 CD GLN A 11 -13.642 -5.111 6.689 1.00 0.00 C ATOM 198 OE1 GLN A 11 -13.054 -5.043 7.892 1.00 0.00 O flip ATOM 199 NE2 GLN A 11 -14.182 -6.144 6.292 1.00 0.00 N flip ATOM 0 H GLN A 11 -14.394 -1.172 4.858 1.00 0.00 H new ATOM 0 HA GLN A 11 -11.887 -0.898 6.193 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -12.420 -2.892 7.275 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -13.972 -2.127 6.997 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -14.632 -3.690 5.421 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -12.991 -4.063 4.932 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -14.622 -6.168 5.372 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -14.189 -6.975 6.883 1.00 0.00 H new ATOM 208 N TRP A 12 -11.648 -1.982 3.344 1.00 0.00 N ATOM 209 CA TRP A 12 -10.788 -2.526 2.317 1.00 0.00 C ATOM 210 C TRP A 12 -9.933 -1.425 1.708 1.00 0.00 C ATOM 211 O TRP A 12 -8.769 -1.647 1.419 1.00 0.00 O ATOM 212 CB TRP A 12 -11.627 -3.212 1.248 1.00 0.00 C ATOM 213 CG TRP A 12 -10.832 -4.107 0.422 1.00 0.00 C ATOM 214 CD1 TRP A 12 -10.783 -5.441 0.478 1.00 0.00 C ATOM 215 CD2 TRP A 12 -9.947 -3.702 -0.570 1.00 0.00 C ATOM 216 NE1 TRP A 12 -9.881 -5.908 -0.431 1.00 0.00 N ATOM 217 CE2 TRP A 12 -9.355 -4.843 -1.102 1.00 0.00 C ATOM 218 CE3 TRP A 12 -9.614 -2.465 -1.042 1.00 0.00 C ATOM 219 CZ2 TRP A 12 -8.418 -4.785 -2.112 1.00 0.00 C ATOM 220 CZ3 TRP A 12 -8.678 -2.371 -2.056 1.00 0.00 C ATOM 221 CH2 TRP A 12 -8.083 -3.544 -2.588 1.00 0.00 C ATOM 0 H TRP A 12 -12.378 -1.363 2.991 1.00 0.00 H new ATOM 0 HA TRP A 12 -10.123 -3.265 2.764 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -12.430 -3.775 1.724 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -12.097 -2.458 0.617 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.370 -6.057 1.143 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.640 -6.887 -0.584 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.072 -1.577 -0.632 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -7.966 -5.681 -2.512 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.399 -1.402 -2.444 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -7.355 -3.458 -3.381 1.00 0.00 H new ATOM 232 N LEU A 13 -10.493 -0.230 1.533 1.00 0.00 N ATOM 233 CA LEU A 13 -9.737 0.882 0.978 1.00 0.00 C ATOM 234 C LEU A 13 -9.240 1.796 2.086 1.00 0.00 C ATOM 235 O LEU A 13 -8.463 2.707 1.836 1.00 0.00 O ATOM 236 CB LEU A 13 -10.584 1.677 -0.016 1.00 0.00 C ATOM 237 CG LEU A 13 -9.878 2.891 -0.629 1.00 0.00 C ATOM 238 CD1 LEU A 13 -10.026 2.897 -2.145 1.00 0.00 C ATOM 239 CD2 LEU A 13 -10.417 4.184 -0.030 1.00 0.00 C ATOM 0 H LEU A 13 -11.461 -0.011 1.767 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.878 0.471 0.448 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -10.897 1.011 -0.820 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.489 2.016 0.488 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.816 2.821 -0.394 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.517 3.768 -2.557 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.584 1.990 -2.557 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.083 2.937 -2.407 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.903 5.034 -0.478 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.486 4.260 -0.230 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -10.248 4.184 1.047 1.00 0.00 H new ATOM 251 N SER A 14 -9.664 1.536 3.318 1.00 0.00 N ATOM 252 CA SER A 14 -9.212 2.339 4.441 1.00 0.00 C ATOM 253 C SER A 14 -7.927 1.755 4.983 1.00 0.00 C ATOM 254 O SER A 14 -6.970 2.472 5.258 1.00 0.00 O ATOM 255 CB SER A 14 -10.266 2.403 5.548 1.00 0.00 C ATOM 256 OG SER A 14 -10.369 3.712 6.081 1.00 0.00 O ATOM 0 H SER A 14 -10.311 0.785 3.560 1.00 0.00 H new ATOM 0 HA SER A 14 -9.042 3.357 4.090 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.233 2.091 5.152 1.00 0.00 H new ATOM 0 HB3 SER A 14 -10.006 1.703 6.342 1.00 0.00 H new ATOM 0 HG SER A 14 -11.050 3.726 6.785 1.00 0.00 H new ATOM 262 N LEU A 15 -7.919 0.441 5.125 1.00 0.00 N ATOM 263 CA LEU A 15 -6.765 -0.267 5.611 1.00 0.00 C ATOM 264 C LEU A 15 -5.796 -0.553 4.489 1.00 0.00 C ATOM 265 O LEU A 15 -4.651 -0.113 4.514 1.00 0.00 O ATOM 266 CB LEU A 15 -7.215 -1.560 6.273 1.00 0.00 C ATOM 267 CG LEU A 15 -8.276 -1.374 7.348 1.00 0.00 C ATOM 268 CD1 LEU A 15 -8.053 -0.079 8.111 1.00 0.00 C ATOM 269 CD2 LEU A 15 -9.635 -1.374 6.695 1.00 0.00 C ATOM 0 H LEU A 15 -8.715 -0.158 4.905 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.248 0.354 6.343 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.604 -2.231 5.507 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.347 -2.050 6.715 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.212 -2.194 8.064 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.824 0.031 8.874 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.073 -0.101 8.587 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.102 0.763 7.421 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.404 -1.241 7.456 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.693 -0.558 5.975 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.792 -2.323 6.182 1.00 0.00 H new ATOM 281 N ARG A 16 -6.266 -1.283 3.492 1.00 0.00 N ATOM 282 CA ARG A 16 -5.425 -1.619 2.346 1.00 0.00 C ATOM 283 C ARG A 16 -4.686 -0.397 1.828 1.00 0.00 C ATOM 284 O ARG A 16 -3.607 -0.505 1.249 1.00 0.00 O ATOM 285 CB ARG A 16 -6.252 -2.226 1.221 1.00 0.00 C ATOM 286 CG ARG A 16 -6.543 -3.704 1.405 1.00 0.00 C ATOM 287 CD ARG A 16 -5.272 -4.493 1.670 1.00 0.00 C ATOM 288 NE ARG A 16 -5.444 -5.919 1.397 1.00 0.00 N ATOM 289 CZ ARG A 16 -4.461 -6.726 1.000 1.00 0.00 C ATOM 290 NH1 ARG A 16 -3.228 -6.260 0.841 1.00 0.00 N ATOM 291 NH2 ARG A 16 -4.712 -8.008 0.767 1.00 0.00 N ATOM 0 H ARG A 16 -7.215 -1.653 3.448 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.695 -2.353 2.687 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.196 -1.686 1.144 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.725 -2.083 0.277 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.236 -3.839 2.235 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.035 -4.093 0.513 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.466 -4.100 1.050 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.971 -4.357 2.709 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.374 -6.321 1.518 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.027 -5.277 1.023 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.482 -6.885 0.537 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.656 -8.374 0.892 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.961 -8.628 0.463 1.00 0.00 H new ATOM 305 N ASN A 17 -5.292 0.757 2.043 1.00 0.00 N ATOM 306 CA ASN A 17 -4.740 2.025 1.617 1.00 0.00 C ATOM 307 C ASN A 17 -3.399 2.304 2.302 1.00 0.00 C ATOM 308 O ASN A 17 -2.343 2.047 1.726 1.00 0.00 O ATOM 309 CB ASN A 17 -5.751 3.118 1.908 1.00 0.00 C ATOM 310 CG ASN A 17 -6.407 3.658 0.663 1.00 0.00 C ATOM 311 OD1 ASN A 17 -6.196 3.153 -0.440 1.00 0.00 O ATOM 312 ND2 ASN A 17 -7.213 4.691 0.837 1.00 0.00 N ATOM 0 H ASN A 17 -6.189 0.838 2.522 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.542 1.995 0.546 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.518 2.727 2.576 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.255 3.934 2.434 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.692 5.105 0.037 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.356 5.075 1.771 1.00 0.00 H new ATOM 319 N PRO A 18 -3.393 2.831 3.544 1.00 0.00 N ATOM 320 CA PRO A 18 -2.165 3.117 4.250 1.00 0.00 C ATOM 321 C PRO A 18 -1.249 1.916 4.303 1.00 0.00 C ATOM 322 O PRO A 18 -0.050 2.035 4.549 1.00 0.00 O ATOM 323 CB PRO A 18 -2.607 3.500 5.662 1.00 0.00 C ATOM 324 CG PRO A 18 -4.009 3.043 5.743 1.00 0.00 C ATOM 325 CD PRO A 18 -4.538 3.192 4.357 1.00 0.00 C ATOM 0 HA PRO A 18 -1.600 3.904 3.751 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.987 3.017 6.417 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.529 4.575 5.825 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.069 2.008 6.080 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.580 3.643 6.451 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.389 2.535 4.174 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.873 4.210 4.158 1.00 0.00 H new ATOM 333 N ILE A 19 -1.835 0.754 4.086 1.00 0.00 N ATOM 334 CA ILE A 19 -1.079 -0.482 4.127 1.00 0.00 C ATOM 335 C ILE A 19 -0.241 -0.672 2.875 1.00 0.00 C ATOM 336 O ILE A 19 0.878 -1.154 2.953 1.00 0.00 O ATOM 337 CB ILE A 19 -1.994 -1.698 4.354 1.00 0.00 C ATOM 338 CG1 ILE A 19 -2.689 -1.556 5.709 1.00 0.00 C ATOM 339 CG2 ILE A 19 -1.196 -2.996 4.285 1.00 0.00 C ATOM 340 CD1 ILE A 19 -3.470 -2.780 6.140 1.00 0.00 C ATOM 0 H ILE A 19 -2.828 0.640 3.880 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.400 -0.407 4.976 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.747 -1.734 3.567 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.939 -1.333 6.467 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.366 -0.703 5.669 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.863 -3.842 4.448 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.730 -3.085 3.303 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.423 -2.989 5.054 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.931 -2.595 7.110 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.246 -2.994 5.405 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.796 -3.634 6.215 1.00 0.00 H new ATOM 352 N LEU A 20 -0.757 -0.234 1.742 1.00 0.00 N ATOM 353 CA LEU A 20 -0.016 -0.326 0.490 1.00 0.00 C ATOM 354 C LEU A 20 1.112 0.656 0.569 1.00 0.00 C ATOM 355 O LEU A 20 2.247 0.378 0.182 1.00 0.00 O ATOM 356 CB LEU A 20 -0.902 -0.047 -0.724 1.00 0.00 C ATOM 357 CG LEU A 20 -1.326 1.406 -0.920 1.00 0.00 C ATOM 358 CD1 LEU A 20 -0.860 1.933 -2.268 1.00 0.00 C ATOM 359 CD2 LEU A 20 -2.827 1.515 -0.795 1.00 0.00 C ATOM 0 H LEU A 20 -1.682 0.188 1.659 1.00 0.00 H new ATOM 0 HA LEU A 20 0.361 -1.340 0.358 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.373 -0.375 -1.619 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.800 -0.659 -0.643 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.857 2.016 -0.148 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.175 2.970 -2.382 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.227 1.876 -2.325 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.297 1.331 -3.065 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.129 2.553 -0.935 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.301 0.893 -1.554 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.135 1.178 0.195 1.00 0.00 H new ATOM 371 N VAL A 21 0.793 1.786 1.168 1.00 0.00 N ATOM 372 CA VAL A 21 1.740 2.810 1.419 1.00 0.00 C ATOM 373 C VAL A 21 2.869 2.224 2.222 1.00 0.00 C ATOM 374 O VAL A 21 4.039 2.314 1.865 1.00 0.00 O ATOM 375 CB VAL A 21 1.084 3.860 2.279 1.00 0.00 C ATOM 376 CG1 VAL A 21 2.131 4.558 3.100 1.00 0.00 C ATOM 377 CG2 VAL A 21 0.257 4.804 1.435 1.00 0.00 C ATOM 0 H VAL A 21 -0.149 2.005 1.492 1.00 0.00 H new ATOM 0 HA VAL A 21 2.098 3.231 0.479 1.00 0.00 H new ATOM 0 HB VAL A 21 0.386 3.392 2.973 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.658 5.318 3.723 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.639 3.832 3.735 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.857 5.031 2.438 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.207 5.553 2.076 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.899 5.298 0.706 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.518 4.242 0.914 1.00 0.00 H new ATOM 387 N PHE A 22 2.457 1.594 3.321 1.00 0.00 N ATOM 388 CA PHE A 22 3.348 0.948 4.239 1.00 0.00 C ATOM 389 C PHE A 22 4.252 0.007 3.476 1.00 0.00 C ATOM 390 O PHE A 22 5.400 -0.209 3.844 1.00 0.00 O ATOM 391 CB PHE A 22 2.505 0.213 5.249 1.00 0.00 C ATOM 392 CG PHE A 22 3.001 -1.129 5.503 1.00 0.00 C ATOM 393 CD1 PHE A 22 4.202 -1.300 6.118 1.00 0.00 C ATOM 394 CD2 PHE A 22 2.278 -2.200 5.088 1.00 0.00 C ATOM 395 CE1 PHE A 22 4.693 -2.557 6.334 1.00 0.00 C ATOM 396 CE2 PHE A 22 2.746 -3.470 5.285 1.00 0.00 C ATOM 397 CZ PHE A 22 3.962 -3.655 5.914 1.00 0.00 C ATOM 0 H PHE A 22 1.475 1.526 3.589 1.00 0.00 H new ATOM 0 HA PHE A 22 3.983 1.667 4.757 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.487 0.775 6.183 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.477 0.157 4.891 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.770 -0.439 6.437 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.327 -2.048 4.599 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.644 -2.693 6.828 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.170 -4.321 4.952 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.341 -4.653 6.078 1.00 0.00 H new ATOM 407 N LEU A 23 3.731 -0.513 2.383 1.00 0.00 N ATOM 408 CA LEU A 23 4.546 -1.411 1.536 1.00 0.00 C ATOM 409 C LEU A 23 5.405 -0.585 0.612 1.00 0.00 C ATOM 410 O LEU A 23 6.531 -0.948 0.270 1.00 0.00 O ATOM 411 CB LEU A 23 3.701 -2.340 0.677 1.00 0.00 C ATOM 412 CG LEU A 23 3.007 -3.470 1.418 1.00 0.00 C ATOM 413 CD1 LEU A 23 1.573 -3.078 1.653 1.00 0.00 C ATOM 414 CD2 LEU A 23 3.098 -4.771 0.630 1.00 0.00 C ATOM 0 H LEU A 23 2.780 -0.347 2.054 1.00 0.00 H new ATOM 0 HA LEU A 23 5.146 -2.020 2.212 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.943 -1.745 0.167 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.339 -2.773 -0.094 1.00 0.00 H new ATOM 0 HG LEU A 23 3.499 -3.640 2.376 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.059 -3.879 2.185 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.538 -2.166 2.249 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.082 -2.905 0.696 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.594 -5.566 1.180 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.620 -4.642 -0.341 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.145 -5.037 0.486 1.00 0.00 H new ATOM 426 N LYS A 24 4.840 0.530 0.219 1.00 0.00 N ATOM 427 CA LYS A 24 5.481 1.460 -0.668 1.00 0.00 C ATOM 428 C LYS A 24 6.688 2.074 0.001 1.00 0.00 C ATOM 429 O LYS A 24 7.753 2.206 -0.598 1.00 0.00 O ATOM 430 CB LYS A 24 4.453 2.516 -1.044 1.00 0.00 C ATOM 431 CG LYS A 24 4.074 2.467 -2.496 1.00 0.00 C ATOM 432 CD LYS A 24 2.674 1.907 -2.665 1.00 0.00 C ATOM 433 CE LYS A 24 2.544 1.109 -3.954 1.00 0.00 C ATOM 434 NZ LYS A 24 2.814 -0.341 -3.742 1.00 0.00 N ATOM 0 H LYS A 24 3.907 0.818 0.513 1.00 0.00 H new ATOM 0 HA LYS A 24 5.838 0.959 -1.568 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.559 2.380 -0.435 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.851 3.503 -0.810 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.125 3.468 -2.924 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.787 1.849 -3.043 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.431 1.269 -1.815 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.952 2.724 -2.667 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.540 1.235 -4.359 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.239 1.503 -4.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.715 -0.848 -4.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.781 -0.465 -3.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.135 -0.724 -3.054 1.00 0.00 H new ATOM 448 N THR A 25 6.501 2.418 1.257 1.00 0.00 N ATOM 449 CA THR A 25 7.536 3.003 2.072 1.00 0.00 C ATOM 450 C THR A 25 8.595 1.967 2.392 1.00 0.00 C ATOM 451 O THR A 25 9.786 2.237 2.308 1.00 0.00 O ATOM 452 CB THR A 25 6.931 3.545 3.362 1.00 0.00 C ATOM 453 OG1 THR A 25 7.945 3.919 4.282 1.00 0.00 O ATOM 454 CG2 THR A 25 6.023 2.548 4.046 1.00 0.00 C ATOM 0 H THR A 25 5.613 2.296 1.744 1.00 0.00 H new ATOM 0 HA THR A 25 8.001 3.822 1.523 1.00 0.00 H new ATOM 0 HB THR A 25 6.341 4.413 3.068 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.532 4.265 5.101 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.621 2.988 4.959 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.203 2.285 3.378 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.590 1.651 4.295 1.00 0.00 H new ATOM 462 N ARG A 26 8.160 0.763 2.737 1.00 0.00 N ATOM 463 CA ARG A 26 9.097 -0.304 3.031 1.00 0.00 C ATOM 464 C ARG A 26 9.991 -0.526 1.824 1.00 0.00 C ATOM 465 O ARG A 26 11.199 -0.700 1.938 1.00 0.00 O ATOM 466 CB ARG A 26 8.331 -1.582 3.341 1.00 0.00 C ATOM 467 CG ARG A 26 7.671 -1.597 4.710 1.00 0.00 C ATOM 468 CD ARG A 26 8.584 -1.046 5.789 1.00 0.00 C ATOM 469 NE ARG A 26 8.099 -1.361 7.132 1.00 0.00 N ATOM 470 CZ ARG A 26 7.551 -0.473 7.960 1.00 0.00 C ATOM 471 NH1 ARG A 26 7.414 0.797 7.598 1.00 0.00 N ATOM 472 NH2 ARG A 26 7.135 -0.861 9.160 1.00 0.00 N ATOM 0 H ARG A 26 7.176 0.506 2.819 1.00 0.00 H new ATOM 0 HA ARG A 26 9.706 -0.032 3.893 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.565 -1.727 2.579 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.015 -2.428 3.270 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.754 -1.009 4.676 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.386 -2.618 4.963 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.586 -1.456 5.660 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.665 0.035 5.677 1.00 0.00 H new ATOM 0 HE ARG A 26 8.186 -2.324 7.456 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.730 1.102 6.677 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.993 1.468 8.241 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.236 -1.835 9.444 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.715 -0.185 9.797 1.00 0.00 H new ATOM 486 N VAL A 27 9.357 -0.480 0.665 1.00 0.00 N ATOM 487 CA VAL A 27 10.002 -0.645 -0.615 1.00 0.00 C ATOM 488 C VAL A 27 10.750 0.626 -1.002 1.00 0.00 C ATOM 489 O VAL A 27 11.650 0.603 -1.834 1.00 0.00 O ATOM 490 CB VAL A 27 8.919 -0.934 -1.660 1.00 0.00 C ATOM 491 CG1 VAL A 27 9.281 -0.355 -3.006 1.00 0.00 C ATOM 492 CG2 VAL A 27 8.644 -2.424 -1.750 1.00 0.00 C ATOM 0 H VAL A 27 8.352 -0.322 0.592 1.00 0.00 H new ATOM 0 HA VAL A 27 10.718 -1.465 -0.563 1.00 0.00 H new ATOM 0 HB VAL A 27 8.001 -0.443 -1.337 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.491 -0.579 -3.723 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.396 0.725 -2.918 1.00 0.00 H new ATOM 0 HG13 VAL A 27 10.218 -0.793 -3.350 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.872 -2.607 -2.498 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.557 -2.946 -2.036 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.305 -2.791 -0.781 1.00 0.00 H new ATOM 502 N LEU A 28 10.355 1.728 -0.378 1.00 0.00 N ATOM 503 CA LEU A 28 10.933 3.019 -0.612 1.00 0.00 C ATOM 504 C LEU A 28 12.191 3.137 0.199 1.00 0.00 C ATOM 505 O LEU A 28 13.253 3.461 -0.314 1.00 0.00 O ATOM 506 CB LEU A 28 9.901 4.096 -0.232 1.00 0.00 C ATOM 507 CG LEU A 28 10.146 4.863 1.073 1.00 0.00 C ATOM 508 CD1 LEU A 28 11.493 5.574 1.058 1.00 0.00 C ATOM 509 CD2 LEU A 28 9.026 5.866 1.326 1.00 0.00 C ATOM 0 H LEU A 28 9.608 1.736 0.316 1.00 0.00 H new ATOM 0 HA LEU A 28 11.193 3.154 -1.662 1.00 0.00 H new ATOM 0 HB2 LEU A 28 9.850 4.819 -1.046 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.923 3.620 -0.167 1.00 0.00 H new ATOM 0 HG LEU A 28 10.158 4.135 1.884 1.00 0.00 H new ATOM 0 HD11 LEU A 28 11.633 6.107 1.998 1.00 0.00 H new ATOM 0 HD12 LEU A 28 12.290 4.841 0.934 1.00 0.00 H new ATOM 0 HD13 LEU A 28 11.521 6.283 0.231 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.219 6.400 2.257 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.982 6.578 0.502 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.075 5.338 1.401 1.00 0.00 H new ATOM 521 N LYS A 29 12.050 2.835 1.471 1.00 0.00 N ATOM 522 CA LYS A 29 13.168 2.876 2.392 1.00 0.00 C ATOM 523 C LYS A 29 14.160 1.805 2.006 1.00 0.00 C ATOM 524 O LYS A 29 15.354 1.917 2.262 1.00 0.00 O ATOM 525 CB LYS A 29 12.706 2.732 3.852 1.00 0.00 C ATOM 526 CG LYS A 29 12.256 1.333 4.250 1.00 0.00 C ATOM 527 CD LYS A 29 13.442 0.426 4.549 1.00 0.00 C ATOM 528 CE LYS A 29 13.514 0.069 6.026 1.00 0.00 C ATOM 529 NZ LYS A 29 14.786 -0.629 6.369 1.00 0.00 N ATOM 0 H LYS A 29 11.165 2.556 1.895 1.00 0.00 H new ATOM 0 HA LYS A 29 13.654 3.849 2.324 1.00 0.00 H new ATOM 0 HB2 LYS A 29 13.523 3.035 4.507 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.883 3.425 4.027 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.613 1.393 5.128 1.00 0.00 H new ATOM 0 HG3 LYS A 29 11.659 0.900 3.447 1.00 0.00 H new ATOM 0 HD2 LYS A 29 13.362 -0.486 3.957 1.00 0.00 H new ATOM 0 HD3 LYS A 29 14.365 0.922 4.248 1.00 0.00 H new ATOM 0 HE2 LYS A 29 13.426 0.976 6.623 1.00 0.00 H new ATOM 0 HE3 LYS A 29 12.669 -0.568 6.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.795 -0.855 7.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 14.859 -1.508 5.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 15.592 -0.012 6.144 1.00 0.00 H new ATOM 543 N ARG A 30 13.645 0.796 1.325 1.00 0.00 N ATOM 544 CA ARG A 30 14.439 -0.285 0.822 1.00 0.00 C ATOM 545 C ARG A 30 15.100 0.172 -0.453 1.00 0.00 C ATOM 546 O ARG A 30 16.225 -0.202 -0.761 1.00 0.00 O ATOM 547 CB ARG A 30 13.531 -1.473 0.571 1.00 0.00 C ATOM 548 CG ARG A 30 13.331 -2.323 1.799 1.00 0.00 C ATOM 549 CD ARG A 30 13.933 -3.711 1.642 1.00 0.00 C ATOM 550 NE ARG A 30 12.915 -4.758 1.704 1.00 0.00 N ATOM 551 CZ ARG A 30 13.110 -6.007 1.289 1.00 0.00 C ATOM 552 NH1 ARG A 30 14.281 -6.369 0.780 1.00 0.00 N ATOM 553 NH2 ARG A 30 12.132 -6.897 1.382 1.00 0.00 N ATOM 0 H ARG A 30 12.651 0.714 1.109 1.00 0.00 H new ATOM 0 HA ARG A 30 15.209 -0.581 1.534 1.00 0.00 H new ATOM 0 HB2 ARG A 30 12.563 -1.117 0.219 1.00 0.00 H new ATOM 0 HB3 ARG A 30 13.954 -2.086 -0.225 1.00 0.00 H new ATOM 0 HG2 ARG A 30 13.783 -1.828 2.659 1.00 0.00 H new ATOM 0 HG3 ARG A 30 12.265 -2.413 2.007 1.00 0.00 H new ATOM 0 HD2 ARG A 30 14.459 -3.773 0.689 1.00 0.00 H new ATOM 0 HD3 ARG A 30 14.672 -3.877 2.426 1.00 0.00 H new ATOM 0 HE ARG A 30 12.001 -4.517 2.088 1.00 0.00 H new ATOM 0 HH11 ARG A 30 15.037 -5.688 0.705 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.425 -7.328 0.463 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.230 -6.624 1.772 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.282 -7.854 1.064 1.00 0.00 H new ATOM 567 N TRP A 31 14.384 1.042 -1.153 1.00 0.00 N ATOM 568 CA TRP A 31 14.831 1.644 -2.348 1.00 0.00 C ATOM 569 C TRP A 31 15.896 2.646 -1.981 1.00 0.00 C ATOM 570 O TRP A 31 16.945 2.717 -2.607 1.00 0.00 O ATOM 571 CB TRP A 31 13.645 2.305 -2.984 1.00 0.00 C ATOM 572 CG TRP A 31 13.401 1.765 -4.297 1.00 0.00 C ATOM 573 CD1 TRP A 31 12.586 0.778 -4.613 1.00 0.00 C ATOM 574 CD2 TRP A 31 14.042 2.164 -5.445 1.00 0.00 C ATOM 575 NE1 TRP A 31 12.649 0.534 -5.952 1.00 0.00 N ATOM 576 CE2 TRP A 31 13.558 1.399 -6.492 1.00 0.00 C ATOM 577 CE3 TRP A 31 14.974 3.120 -5.651 1.00 0.00 C ATOM 578 CZ2 TRP A 31 13.997 1.569 -7.784 1.00 0.00 C ATOM 579 CZ3 TRP A 31 15.444 3.321 -6.936 1.00 0.00 C ATOM 580 CH2 TRP A 31 14.947 2.542 -8.001 1.00 0.00 C ATOM 0 H TRP A 31 13.449 1.341 -0.874 1.00 0.00 H new ATOM 0 HA TRP A 31 15.255 0.927 -3.051 1.00 0.00 H new ATOM 0 HB2 TRP A 31 12.764 2.162 -2.358 1.00 0.00 H new ATOM 0 HB3 TRP A 31 13.816 3.379 -3.054 1.00 0.00 H new ATOM 0 HD1 TRP A 31 11.961 0.242 -3.914 1.00 0.00 H new ATOM 0 HE1 TRP A 31 12.113 -0.169 -6.461 1.00 0.00 H new ATOM 0 HE3 TRP A 31 15.344 3.715 -4.829 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 13.613 0.966 -8.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 16.193 4.076 -7.124 1.00 0.00 H new ATOM 0 HH2 TRP A 31 15.317 2.711 -9.002 1.00 0.00 H new ATOM 591 N ARG A 32 15.630 3.372 -0.892 1.00 0.00 N ATOM 592 CA ARG A 32 16.560 4.327 -0.352 1.00 0.00 C ATOM 593 C ARG A 32 17.844 3.602 -0.008 1.00 0.00 C ATOM 594 O ARG A 32 18.948 4.021 -0.334 1.00 0.00 O ATOM 595 CB ARG A 32 15.939 4.853 0.908 1.00 0.00 C ATOM 596 CG ARG A 32 14.642 5.603 0.671 1.00 0.00 C ATOM 597 CD ARG A 32 14.904 6.987 0.142 1.00 0.00 C ATOM 598 NE ARG A 32 15.397 7.894 1.177 1.00 0.00 N ATOM 599 CZ ARG A 32 16.624 8.416 1.196 1.00 0.00 C ATOM 600 NH1 ARG A 32 17.500 8.122 0.241 1.00 0.00 N ATOM 601 NH2 ARG A 32 16.976 9.235 2.177 1.00 0.00 N ATOM 0 H ARG A 32 14.757 3.303 -0.369 1.00 0.00 H new ATOM 0 HA ARG A 32 16.776 5.132 -1.055 1.00 0.00 H new ATOM 0 HB2 ARG A 32 15.751 4.021 1.587 1.00 0.00 H new ATOM 0 HB3 ARG A 32 16.648 5.515 1.405 1.00 0.00 H new ATOM 0 HG2 ARG A 32 14.024 5.051 -0.037 1.00 0.00 H new ATOM 0 HG3 ARG A 32 14.080 5.667 1.603 1.00 0.00 H new ATOM 0 HD2 ARG A 32 15.633 6.932 -0.667 1.00 0.00 H new ATOM 0 HD3 ARG A 32 13.985 7.391 -0.284 1.00 0.00 H new ATOM 0 HE ARG A 32 14.761 8.144 1.934 1.00 0.00 H new ATOM 0 HH11 ARG A 32 17.236 7.492 -0.516 1.00 0.00 H new ATOM 0 HH12 ARG A 32 18.436 8.527 0.265 1.00 0.00 H new ATOM 0 HH21 ARG A 32 16.309 9.464 2.914 1.00 0.00 H new ATOM 0 HH22 ARG A 32 17.914 9.636 2.195 1.00 0.00 H new ATOM 615 N LEU A 33 17.624 2.484 0.651 1.00 0.00 N ATOM 616 CA LEU A 33 18.629 1.570 1.098 1.00 0.00 C ATOM 617 C LEU A 33 19.341 0.956 -0.068 1.00 0.00 C ATOM 618 O LEU A 33 20.556 0.779 -0.079 1.00 0.00 O ATOM 619 CB LEU A 33 17.863 0.496 1.837 1.00 0.00 C ATOM 620 CG LEU A 33 17.535 0.798 3.282 1.00 0.00 C ATOM 621 CD1 LEU A 33 18.286 -0.126 4.228 1.00 0.00 C ATOM 622 CD2 LEU A 33 17.815 2.254 3.592 1.00 0.00 C ATOM 0 H LEU A 33 16.682 2.180 0.898 1.00 0.00 H new ATOM 0 HA LEU A 33 19.381 2.063 1.715 1.00 0.00 H new ATOM 0 HB2 LEU A 33 16.931 0.309 1.304 1.00 0.00 H new ATOM 0 HB3 LEU A 33 18.442 -0.427 1.801 1.00 0.00 H new ATOM 0 HG LEU A 33 16.471 0.615 3.435 1.00 0.00 H new ATOM 0 HD11 LEU A 33 18.027 0.119 5.258 1.00 0.00 H new ATOM 0 HD12 LEU A 33 18.011 -1.160 4.021 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.359 0.000 4.084 1.00 0.00 H new ATOM 0 HD21 LEU A 33 17.574 2.457 4.636 1.00 0.00 H new ATOM 0 HD22 LEU A 33 18.869 2.468 3.415 1.00 0.00 H new ATOM 0 HD23 LEU A 33 17.203 2.887 2.949 1.00 0.00 H new ATOM 634 N PHE A 34 18.536 0.644 -1.043 1.00 0.00 N ATOM 635 CA PHE A 34 18.999 0.031 -2.269 1.00 0.00 C ATOM 636 C PHE A 34 19.614 1.062 -3.163 1.00 0.00 C ATOM 637 O PHE A 34 20.366 0.761 -4.088 1.00 0.00 O ATOM 638 CB PHE A 34 17.841 -0.645 -2.950 1.00 0.00 C ATOM 639 CG PHE A 34 17.852 -2.088 -2.696 1.00 0.00 C ATOM 640 CD1 PHE A 34 18.245 -2.530 -1.463 1.00 0.00 C ATOM 641 CD2 PHE A 34 17.507 -2.991 -3.667 1.00 0.00 C ATOM 642 CE1 PHE A 34 18.301 -3.867 -1.186 1.00 0.00 C ATOM 643 CE2 PHE A 34 17.550 -4.336 -3.408 1.00 0.00 C ATOM 644 CZ PHE A 34 17.950 -4.784 -2.161 1.00 0.00 C ATOM 0 H PHE A 34 17.529 0.807 -1.015 1.00 0.00 H new ATOM 0 HA PHE A 34 19.762 -0.714 -2.041 1.00 0.00 H new ATOM 0 HB2 PHE A 34 16.904 -0.217 -2.593 1.00 0.00 H new ATOM 0 HB3 PHE A 34 17.888 -0.461 -4.023 1.00 0.00 H new ATOM 0 HD1 PHE A 34 18.514 -1.815 -0.700 1.00 0.00 H new ATOM 0 HD2 PHE A 34 17.200 -2.641 -4.641 1.00 0.00 H new ATOM 0 HE1 PHE A 34 18.618 -4.206 -0.211 1.00 0.00 H new ATOM 0 HE2 PHE A 34 17.273 -5.044 -4.175 1.00 0.00 H new ATOM 0 HZ PHE A 34 17.988 -5.843 -1.950 1.00 0.00 H new ATOM 654 N SER A 35 19.279 2.286 -2.853 1.00 0.00 N ATOM 655 CA SER A 35 19.794 3.426 -3.618 1.00 0.00 C ATOM 656 C SER A 35 20.983 4.070 -2.919 1.00 0.00 C ATOM 657 O SER A 35 21.872 4.618 -3.572 1.00 0.00 O ATOM 658 CB SER A 35 18.718 4.487 -3.877 1.00 0.00 C ATOM 659 OG SER A 35 18.619 4.784 -5.259 1.00 0.00 O ATOM 0 H SER A 35 18.657 2.534 -2.084 1.00 0.00 H new ATOM 0 HA SER A 35 20.116 3.026 -4.580 1.00 0.00 H new ATOM 0 HB2 SER A 35 17.756 4.132 -3.508 1.00 0.00 H new ATOM 0 HB3 SER A 35 18.957 5.395 -3.323 1.00 0.00 H new ATOM 0 HG SER A 35 17.925 5.462 -5.399 1.00 0.00 H new ATOM 665 N LYS A 36 20.999 4.016 -1.591 1.00 0.00 N ATOM 666 CA LYS A 36 22.092 4.617 -0.833 1.00 0.00 C ATOM 667 C LYS A 36 23.299 3.693 -0.761 1.00 0.00 C ATOM 668 O LYS A 36 24.432 4.142 -0.591 1.00 0.00 O ATOM 669 CB LYS A 36 21.611 5.019 0.566 1.00 0.00 C ATOM 670 CG LYS A 36 21.843 3.980 1.655 1.00 0.00 C ATOM 671 CD LYS A 36 21.481 4.529 3.026 1.00 0.00 C ATOM 672 CE LYS A 36 20.031 4.989 3.083 1.00 0.00 C ATOM 673 NZ LYS A 36 19.751 5.798 4.300 1.00 0.00 N ATOM 0 H LYS A 36 20.279 3.569 -1.023 1.00 0.00 H new ATOM 0 HA LYS A 36 22.413 5.517 -1.357 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.114 5.942 0.854 1.00 0.00 H new ATOM 0 HB3 LYS A 36 20.544 5.239 0.517 1.00 0.00 H new ATOM 0 HG2 LYS A 36 21.246 3.092 1.447 1.00 0.00 H new ATOM 0 HG3 LYS A 36 22.888 3.670 1.649 1.00 0.00 H new ATOM 0 HD2 LYS A 36 21.649 3.761 3.781 1.00 0.00 H new ATOM 0 HD3 LYS A 36 22.138 5.364 3.269 1.00 0.00 H new ATOM 0 HE2 LYS A 36 19.802 5.579 2.195 1.00 0.00 H new ATOM 0 HE3 LYS A 36 19.374 4.120 3.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 18.753 6.091 4.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 19.944 5.228 5.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 20.360 6.641 4.304 1.00 0.00 H new ATOM 687 N HIS A 37 23.047 2.406 -0.901 1.00 0.00 N ATOM 688 CA HIS A 37 24.105 1.407 -0.862 1.00 0.00 C ATOM 689 C HIS A 37 24.904 1.404 -2.161 1.00 0.00 C ATOM 690 O HIS A 37 26.134 1.471 -2.145 1.00 0.00 O ATOM 691 CB HIS A 37 23.510 0.023 -0.605 1.00 0.00 C ATOM 692 CG HIS A 37 23.851 -0.529 0.743 1.00 0.00 C ATOM 693 ND1 HIS A 37 24.590 -1.679 0.924 1.00 0.00 N ATOM 694 CD2 HIS A 37 23.552 -0.077 1.984 1.00 0.00 C ATOM 695 CE1 HIS A 37 24.730 -1.911 2.217 1.00 0.00 C ATOM 696 NE2 HIS A 37 24.109 -0.953 2.881 1.00 0.00 N ATOM 0 H HIS A 37 22.113 2.023 -1.044 1.00 0.00 H new ATOM 0 HA HIS A 37 24.784 1.661 -0.048 1.00 0.00 H new ATOM 0 HB2 HIS A 37 22.426 0.078 -0.703 1.00 0.00 H new ATOM 0 HB3 HIS A 37 23.865 -0.665 -1.372 1.00 0.00 H new ATOM 0 HD2 HIS A 37 22.981 0.808 2.223 1.00 0.00 H new ATOM 0 HE1 HIS A 37 25.262 -2.742 2.656 1.00 0.00 H new ATOM 0 HE2 HIS A 37 24.053 -0.877 3.897 1.00 0.00 H new ATOM 705 N GLU A 38 24.199 1.330 -3.281 1.00 0.00 N ATOM 706 CA GLU A 38 24.842 1.316 -4.588 1.00 0.00 C ATOM 707 C GLU A 38 23.919 1.891 -5.658 1.00 0.00 C ATOM 708 O GLU A 38 24.392 2.102 -6.795 1.00 0.00 O ATOM 709 CB GLU A 38 25.253 -0.109 -4.965 1.00 0.00 C ATOM 710 CG GLU A 38 24.086 -1.083 -5.046 1.00 0.00 C ATOM 711 CD GLU A 38 24.472 -2.489 -4.631 1.00 0.00 C ATOM 712 OE1 GLU A 38 24.993 -2.654 -3.509 1.00 0.00 O ATOM 713 OE2 GLU A 38 24.251 -3.425 -5.428 1.00 0.00 O ATOM 714 OXT GLU A 38 22.732 2.126 -5.349 1.00 0.00 O ATOM 0 H GLU A 38 23.181 1.279 -3.311 1.00 0.00 H new ATOM 0 HA GLU A 38 25.734 1.940 -4.530 1.00 0.00 H new ATOM 0 HB2 GLU A 38 25.764 -0.087 -5.928 1.00 0.00 H new ATOM 0 HB3 GLU A 38 25.971 -0.476 -4.232 1.00 0.00 H new ATOM 0 HG2 GLU A 38 23.277 -0.729 -4.408 1.00 0.00 H new ATOM 0 HG3 GLU A 38 23.703 -1.101 -6.066 1.00 0.00 H new TER 721 GLU A 38