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+ -115:sc= -0.419 (180deg=-0.51) 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= -3.92 K(o=-3.9,f=-1.4) 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 : amide:sc= -2.01! K(o=-2!,f=0.81) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -3.66! C(o=-3.7!,f=-5.8!) USER MOD Single : A 24 LYS NZ :NH3+ -151:sc= -0.745 (180deg=-2.29!) 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) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -26.519 0.268 -1.137 1.00 0.00 N ATOM 2 CA VAL A 1 -25.361 -0.667 -1.139 1.00 0.00 C ATOM 3 C VAL A 1 -25.386 -1.576 0.084 1.00 0.00 C ATOM 4 O VAL A 1 -25.862 -1.185 1.150 1.00 0.00 O ATOM 5 CB VAL A 1 -24.022 0.096 -1.167 1.00 0.00 C ATOM 6 CG1 VAL A 1 -23.897 0.908 -2.447 1.00 0.00 C ATOM 7 CG2 VAL A 1 -23.889 0.989 0.057 1.00 0.00 C ATOM 0 H1 VAL A 1 -27.138 0.055 -1.945 1.00 0.00 H new ATOM 0 H2 VAL A 1 -27.054 0.156 -0.252 1.00 0.00 H new ATOM 0 H3 VAL A 1 -26.175 1.247 -1.212 1.00 0.00 H new ATOM 0 HA VAL A 1 -25.446 -1.272 -2.042 1.00 0.00 H new ATOM 0 HB VAL A 1 -23.210 -0.631 -1.145 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -22.946 1.440 -2.449 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -23.941 0.240 -3.307 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -24.715 1.627 -2.503 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -22.937 1.519 0.019 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -24.706 1.710 0.072 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -23.928 0.378 0.959 1.00 0.00 H new ATOM 19 N MET A 2 -24.875 -2.792 -0.077 1.00 0.00 N ATOM 20 CA MET A 2 -24.839 -3.754 1.002 1.00 0.00 C ATOM 21 C MET A 2 -23.901 -3.294 2.123 1.00 0.00 C ATOM 22 O MET A 2 -22.706 -3.104 1.903 1.00 0.00 O ATOM 23 CB MET A 2 -24.394 -5.105 0.451 1.00 0.00 C ATOM 24 CG MET A 2 -25.545 -6.054 0.183 1.00 0.00 C ATOM 25 SD MET A 2 -25.005 -7.762 -0.028 1.00 0.00 S ATOM 26 CE MET A 2 -24.943 -7.880 -1.814 1.00 0.00 C ATOM 0 H MET A 2 -24.479 -3.130 -0.954 1.00 0.00 H new ATOM 0 HA MET A 2 -25.838 -3.845 1.429 1.00 0.00 H new ATOM 0 HB2 MET A 2 -23.840 -4.947 -0.474 1.00 0.00 H new ATOM 0 HB3 MET A 2 -23.707 -5.569 1.159 1.00 0.00 H new ATOM 0 HG2 MET A 2 -26.254 -6.001 1.009 1.00 0.00 H new ATOM 0 HG3 MET A 2 -26.075 -5.732 -0.713 1.00 0.00 H new ATOM 0 HE1 MET A 2 -24.624 -8.882 -2.102 1.00 0.00 H new ATOM 0 HE2 MET A 2 -25.932 -7.682 -2.226 1.00 0.00 H new ATOM 0 HE3 MET A 2 -24.235 -7.148 -2.203 1.00 0.00 H new ATOM 36 N PRO A 3 -24.440 -3.107 3.345 1.00 0.00 N ATOM 37 CA PRO A 3 -23.667 -2.663 4.516 1.00 0.00 C ATOM 38 C PRO A 3 -22.350 -3.394 4.686 1.00 0.00 C ATOM 39 O PRO A 3 -21.411 -2.884 5.289 1.00 0.00 O ATOM 40 CB PRO A 3 -24.577 -3.002 5.701 1.00 0.00 C ATOM 41 CG PRO A 3 -25.767 -3.707 5.133 1.00 0.00 C ATOM 42 CD PRO A 3 -25.850 -3.308 3.694 1.00 0.00 C ATOM 0 HA PRO A 3 -23.405 -1.609 4.422 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -24.058 -3.635 6.420 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -24.878 -2.098 6.231 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -25.661 -4.787 5.230 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -26.675 -3.426 5.666 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -26.314 -4.082 3.083 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -26.437 -2.400 3.557 1.00 0.00 H new ATOM 50 N LYS A 4 -22.311 -4.599 4.184 1.00 0.00 N ATOM 51 CA LYS A 4 -21.126 -5.445 4.286 1.00 0.00 C ATOM 52 C LYS A 4 -20.254 -5.343 3.049 1.00 0.00 C ATOM 53 O LYS A 4 -19.086 -5.713 3.084 1.00 0.00 O ATOM 54 CB LYS A 4 -21.546 -6.896 4.481 1.00 0.00 C ATOM 55 CG LYS A 4 -20.403 -7.813 4.883 1.00 0.00 C ATOM 56 CD LYS A 4 -20.769 -8.670 6.084 1.00 0.00 C ATOM 57 CE LYS A 4 -19.564 -8.926 6.978 1.00 0.00 C ATOM 58 NZ LYS A 4 -19.638 -8.149 8.246 1.00 0.00 N ATOM 0 H LYS A 4 -23.092 -5.032 3.691 1.00 0.00 H new ATOM 0 HA LYS A 4 -20.546 -5.099 5.142 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -22.322 -6.941 5.245 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -21.988 -7.265 3.555 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -20.139 -8.456 4.043 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -19.522 -7.216 5.116 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -21.551 -8.175 6.660 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -21.178 -9.621 5.742 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -19.502 -9.990 7.207 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -18.652 -8.661 6.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -18.799 -8.351 8.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -19.672 -7.132 8.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -20.495 -8.420 8.770 1.00 0.00 H new ATOM 72 N GLN A 5 -20.820 -4.855 1.956 1.00 0.00 N ATOM 73 CA GLN A 5 -20.077 -4.730 0.723 1.00 0.00 C ATOM 74 C GLN A 5 -19.366 -3.389 0.662 1.00 0.00 C ATOM 75 O GLN A 5 -18.298 -3.271 0.064 1.00 0.00 O ATOM 76 CB GLN A 5 -21.032 -4.945 -0.459 1.00 0.00 C ATOM 77 CG GLN A 5 -21.103 -3.800 -1.458 1.00 0.00 C ATOM 78 CD GLN A 5 -20.042 -3.821 -2.521 1.00 0.00 C ATOM 79 OE1 GLN A 5 -20.282 -3.395 -3.651 1.00 0.00 O ATOM 80 NE2 GLN A 5 -18.870 -4.303 -2.194 1.00 0.00 N ATOM 0 H GLN A 5 -21.789 -4.541 1.903 1.00 0.00 H new ATOM 0 HA GLN A 5 -19.300 -5.493 0.673 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -20.730 -5.848 -0.989 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -22.033 -5.125 -0.067 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -22.080 -3.818 -1.940 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -21.033 -2.858 -0.914 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -18.706 -4.648 -1.248 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -18.120 -4.334 -2.885 1.00 0.00 H new ATOM 89 N ILE A 6 -19.935 -2.392 1.319 1.00 0.00 N ATOM 90 CA ILE A 6 -19.321 -1.088 1.356 1.00 0.00 C ATOM 91 C ILE A 6 -18.334 -1.019 2.515 1.00 0.00 C ATOM 92 O ILE A 6 -17.349 -0.284 2.470 1.00 0.00 O ATOM 93 CB ILE A 6 -20.339 0.052 1.469 1.00 0.00 C ATOM 94 CG1 ILE A 6 -21.501 -0.284 2.401 1.00 0.00 C ATOM 95 CG2 ILE A 6 -20.838 0.418 0.091 1.00 0.00 C ATOM 96 CD1 ILE A 6 -21.055 -0.658 3.790 1.00 0.00 C ATOM 0 H ILE A 6 -20.815 -2.466 1.829 1.00 0.00 H new ATOM 0 HA ILE A 6 -18.802 -0.953 0.407 1.00 0.00 H new ATOM 0 HB ILE A 6 -19.832 0.908 1.915 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -22.172 0.573 2.460 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -22.074 -1.108 1.975 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -21.562 1.229 0.170 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -19.999 0.739 -0.526 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -21.313 -0.450 -0.366 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -21.927 -0.885 4.403 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -20.408 -1.534 3.741 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -20.507 0.174 4.233 1.00 0.00 H new ATOM 108 N VAL A 7 -18.587 -1.844 3.535 1.00 0.00 N ATOM 109 CA VAL A 7 -17.725 -1.945 4.690 1.00 0.00 C ATOM 110 C VAL A 7 -16.511 -2.741 4.276 1.00 0.00 C ATOM 111 O VAL A 7 -15.382 -2.411 4.607 1.00 0.00 O ATOM 112 CB VAL A 7 -18.453 -2.632 5.861 1.00 0.00 C ATOM 113 CG1 VAL A 7 -18.322 -4.148 5.806 1.00 0.00 C ATOM 114 CG2 VAL A 7 -17.936 -2.094 7.167 1.00 0.00 C ATOM 0 H VAL A 7 -19.401 -2.458 3.572 1.00 0.00 H new ATOM 0 HA VAL A 7 -17.434 -0.953 5.034 1.00 0.00 H new ATOM 0 HB VAL A 7 -19.516 -2.406 5.776 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -18.851 -4.590 6.651 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -18.753 -4.517 4.875 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -17.269 -4.424 5.853 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -18.454 -2.583 7.992 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -16.866 -2.289 7.243 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -18.113 -1.019 7.213 1.00 0.00 H new ATOM 124 N TYR A 8 -16.782 -3.760 3.472 1.00 0.00 N ATOM 125 CA TYR A 8 -15.751 -4.601 2.894 1.00 0.00 C ATOM 126 C TYR A 8 -14.861 -3.716 2.068 1.00 0.00 C ATOM 127 O TYR A 8 -13.640 -3.715 2.201 1.00 0.00 O ATOM 128 CB TYR A 8 -16.366 -5.640 1.977 1.00 0.00 C ATOM 129 CG TYR A 8 -15.781 -6.985 2.216 1.00 0.00 C ATOM 130 CD1 TYR A 8 -15.637 -7.449 3.503 1.00 0.00 C ATOM 131 CD2 TYR A 8 -15.329 -7.771 1.177 1.00 0.00 C ATOM 132 CE1 TYR A 8 -15.074 -8.642 3.758 1.00 0.00 C ATOM 133 CE2 TYR A 8 -14.751 -8.981 1.419 1.00 0.00 C ATOM 134 CZ TYR A 8 -14.619 -9.427 2.719 1.00 0.00 C ATOM 135 OH TYR A 8 -14.038 -10.647 2.976 1.00 0.00 O ATOM 0 H TYR A 8 -17.729 -4.025 3.203 1.00 0.00 H new ATOM 0 HA TYR A 8 -15.201 -5.108 3.687 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -17.444 -5.676 2.136 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -16.207 -5.351 0.938 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -15.984 -6.841 4.326 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -15.434 -7.424 0.160 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -14.978 -8.987 4.777 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -14.398 -9.588 0.598 1.00 0.00 H new ATOM 0 HH TYR A 8 -13.776 -11.069 2.131 1.00 0.00 H new ATOM 145 N TRP A 9 -15.524 -2.916 1.241 1.00 0.00 N ATOM 146 CA TRP A 9 -14.848 -1.956 0.396 1.00 0.00 C ATOM 147 C TRP A 9 -14.041 -1.052 1.275 1.00 0.00 C ATOM 148 O TRP A 9 -12.810 -1.006 1.245 1.00 0.00 O ATOM 149 CB TRP A 9 -15.881 -1.099 -0.323 1.00 0.00 C ATOM 150 CG TRP A 9 -16.041 -1.453 -1.724 1.00 0.00 C ATOM 151 CD1 TRP A 9 -17.119 -1.972 -2.323 1.00 0.00 C ATOM 152 CD2 TRP A 9 -15.063 -1.294 -2.700 1.00 0.00 C ATOM 153 NE1 TRP A 9 -16.846 -2.157 -3.661 1.00 0.00 N ATOM 154 CE2 TRP A 9 -15.583 -1.743 -3.905 1.00 0.00 C ATOM 155 CE3 TRP A 9 -13.791 -0.811 -2.641 1.00 0.00 C ATOM 156 CZ2 TRP A 9 -14.858 -1.721 -5.075 1.00 0.00 C ATOM 157 CZ3 TRP A 9 -13.052 -0.780 -3.795 1.00 0.00 C ATOM 158 CH2 TRP A 9 -13.596 -1.236 -5.007 1.00 0.00 C ATOM 0 H TRP A 9 -16.539 -2.919 1.142 1.00 0.00 H new ATOM 0 HA TRP A 9 -14.220 -2.476 -0.327 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -16.842 -1.198 0.182 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -15.589 -0.051 -0.250 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -18.054 -2.208 -1.836 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -17.490 -2.542 -4.352 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -13.375 -0.461 -1.708 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -15.277 -2.075 -6.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -12.041 -0.401 -3.772 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -12.995 -1.199 -5.903 1.00 0.00 H new ATOM 169 N LYS A 10 -14.804 -0.350 2.071 1.00 0.00 N ATOM 170 CA LYS A 10 -14.290 0.593 3.035 1.00 0.00 C ATOM 171 C LYS A 10 -13.169 -0.026 3.856 1.00 0.00 C ATOM 172 O LYS A 10 -12.084 0.537 3.966 1.00 0.00 O ATOM 173 CB LYS A 10 -15.432 1.043 3.945 1.00 0.00 C ATOM 174 CG LYS A 10 -14.979 1.877 5.120 1.00 0.00 C ATOM 175 CD LYS A 10 -15.675 1.454 6.402 1.00 0.00 C ATOM 176 CE LYS A 10 -14.864 1.836 7.629 1.00 0.00 C ATOM 177 NZ LYS A 10 -15.730 2.096 8.812 1.00 0.00 N ATOM 0 H LYS A 10 -15.822 -0.418 2.069 1.00 0.00 H new ATOM 0 HA LYS A 10 -13.878 1.454 2.509 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.148 1.618 3.358 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -15.957 0.163 4.316 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.900 1.781 5.241 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.185 2.929 4.922 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -16.658 1.922 6.455 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -15.835 0.376 6.392 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -14.162 1.036 7.863 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -14.273 2.725 7.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -15.137 2.353 9.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -16.383 2.877 8.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -16.276 1.240 9.038 1.00 0.00 H new ATOM 191 N GLN A 11 -13.430 -1.198 4.418 1.00 0.00 N ATOM 192 CA GLN A 11 -12.424 -1.885 5.223 1.00 0.00 C ATOM 193 C GLN A 11 -11.310 -2.445 4.353 1.00 0.00 C ATOM 194 O GLN A 11 -10.402 -3.119 4.832 1.00 0.00 O ATOM 195 CB GLN A 11 -13.053 -2.986 6.086 1.00 0.00 C ATOM 196 CG GLN A 11 -13.314 -4.295 5.348 1.00 0.00 C ATOM 197 CD GLN A 11 -13.360 -5.524 6.259 1.00 0.00 C ATOM 198 OE1 GLN A 11 -13.736 -6.606 5.809 1.00 0.00 O ATOM 199 NE2 GLN A 11 -12.977 -5.387 7.537 1.00 0.00 N ATOM 0 H GLN A 11 -14.319 -1.691 4.334 1.00 0.00 H new ATOM 0 HA GLN A 11 -11.985 -1.147 5.895 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -12.397 -3.186 6.933 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -13.995 -2.618 6.492 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -14.260 -4.216 4.813 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -12.535 -4.439 4.599 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -12.670 -4.478 7.883 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -12.993 -6.192 8.163 1.00 0.00 H new ATOM 208 N TRP A 12 -11.383 -2.149 3.075 1.00 0.00 N ATOM 209 CA TRP A 12 -10.383 -2.582 2.129 1.00 0.00 C ATOM 210 C TRP A 12 -9.588 -1.385 1.619 1.00 0.00 C ATOM 211 O TRP A 12 -8.391 -1.490 1.425 1.00 0.00 O ATOM 212 CB TRP A 12 -11.046 -3.320 0.978 1.00 0.00 C ATOM 213 CG TRP A 12 -10.094 -4.126 0.230 1.00 0.00 C ATOM 214 CD1 TRP A 12 -9.932 -5.451 0.279 1.00 0.00 C ATOM 215 CD2 TRP A 12 -9.154 -3.626 -0.663 1.00 0.00 C ATOM 216 NE1 TRP A 12 -8.902 -5.820 -0.535 1.00 0.00 N ATOM 217 CE2 TRP A 12 -8.410 -4.699 -1.139 1.00 0.00 C ATOM 218 CE3 TRP A 12 -8.890 -2.356 -1.086 1.00 0.00 C ATOM 219 CZ2 TRP A 12 -7.384 -4.539 -2.046 1.00 0.00 C ATOM 220 CZ3 TRP A 12 -7.868 -2.161 -1.999 1.00 0.00 C ATOM 221 CH2 TRP A 12 -7.117 -3.265 -2.475 1.00 0.00 C ATOM 0 H TRP A 12 -12.138 -1.601 2.663 1.00 0.00 H new ATOM 0 HA TRP A 12 -9.692 -3.263 2.625 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -11.838 -3.961 1.366 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -11.517 -2.600 0.309 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.527 -6.128 0.874 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -8.558 -6.771 -0.670 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -9.466 -1.521 -0.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -6.814 -5.383 -2.404 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -7.642 -1.165 -2.350 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -6.322 -3.100 -3.187 1.00 0.00 H new ATOM 232 N LEU A 13 -10.245 -0.242 1.425 1.00 0.00 N ATOM 233 CA LEU A 13 -9.560 0.956 0.957 1.00 0.00 C ATOM 234 C LEU A 13 -9.195 1.851 2.124 1.00 0.00 C ATOM 235 O LEU A 13 -8.424 2.788 1.968 1.00 0.00 O ATOM 236 CB LEU A 13 -10.435 1.726 -0.033 1.00 0.00 C ATOM 237 CG LEU A 13 -10.744 0.990 -1.335 1.00 0.00 C ATOM 238 CD1 LEU A 13 -11.829 1.718 -2.114 1.00 0.00 C ATOM 239 CD2 LEU A 13 -9.485 0.849 -2.176 1.00 0.00 C ATOM 0 H LEU A 13 -11.245 -0.123 1.584 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.646 0.646 0.451 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.376 1.976 0.457 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -9.941 2.667 -0.274 1.00 0.00 H new ATOM 0 HG LEU A 13 -11.109 -0.008 -1.091 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.036 1.180 -3.039 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -12.737 1.769 -1.513 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.493 2.728 -2.350 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.722 0.322 -3.100 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.093 1.838 -2.412 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.737 0.285 -1.619 1.00 0.00 H new ATOM 251 N SER A 14 -9.733 1.553 3.298 1.00 0.00 N ATOM 252 CA SER A 14 -9.420 2.343 4.474 1.00 0.00 C ATOM 253 C SER A 14 -8.127 1.851 5.085 1.00 0.00 C ATOM 254 O SER A 14 -7.243 2.636 5.420 1.00 0.00 O ATOM 255 CB SER A 14 -10.547 2.275 5.508 1.00 0.00 C ATOM 256 OG SER A 14 -10.780 3.545 6.093 1.00 0.00 O ATOM 0 H SER A 14 -10.379 0.780 3.458 1.00 0.00 H new ATOM 0 HA SER A 14 -9.310 3.383 4.168 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.460 1.917 5.032 1.00 0.00 H new ATOM 0 HB3 SER A 14 -10.289 1.555 6.285 1.00 0.00 H new ATOM 0 HG SER A 14 -11.505 3.475 6.748 1.00 0.00 H new ATOM 262 N LEU A 15 -8.028 0.542 5.218 1.00 0.00 N ATOM 263 CA LEU A 15 -6.854 -0.083 5.771 1.00 0.00 C ATOM 264 C LEU A 15 -5.785 -0.255 4.718 1.00 0.00 C ATOM 265 O LEU A 15 -4.679 0.260 4.853 1.00 0.00 O ATOM 266 CB LEU A 15 -7.238 -1.426 6.369 1.00 0.00 C ATOM 267 CG LEU A 15 -8.393 -1.366 7.360 1.00 0.00 C ATOM 268 CD1 LEU A 15 -8.336 -0.088 8.181 1.00 0.00 C ATOM 269 CD2 LEU A 15 -9.693 -1.449 6.598 1.00 0.00 C ATOM 0 H LEU A 15 -8.761 -0.112 4.945 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.445 0.558 6.552 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.504 -2.107 5.561 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.367 -1.849 6.870 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.319 -2.205 8.052 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.171 -0.068 8.881 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.397 -0.052 8.734 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.399 0.774 7.517 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.528 -1.407 7.297 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.761 -0.613 5.902 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.731 -2.387 6.044 1.00 0.00 H new ATOM 281 N ARG A 16 -6.122 -0.972 3.663 1.00 0.00 N ATOM 282 CA ARG A 16 -5.171 -1.198 2.579 1.00 0.00 C ATOM 283 C ARG A 16 -4.489 0.099 2.176 1.00 0.00 C ATOM 284 O ARG A 16 -3.355 0.098 1.703 1.00 0.00 O ATOM 285 CB ARG A 16 -5.854 -1.819 1.367 1.00 0.00 C ATOM 286 CG ARG A 16 -6.063 -3.320 1.478 1.00 0.00 C ATOM 287 CD ARG A 16 -4.767 -4.047 1.799 1.00 0.00 C ATOM 288 NE ARG A 16 -4.967 -5.487 1.954 1.00 0.00 N ATOM 289 CZ ARG A 16 -5.043 -6.108 3.131 1.00 0.00 C ATOM 290 NH1 ARG A 16 -4.953 -5.424 4.265 1.00 0.00 N ATOM 291 NH2 ARG A 16 -5.216 -7.423 3.172 1.00 0.00 N ATOM 0 H ARG A 16 -7.035 -1.406 3.529 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.417 -1.894 2.947 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -6.821 -1.338 1.221 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.257 -1.610 0.479 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -6.799 -3.528 2.255 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -6.471 -3.701 0.542 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.044 -3.866 1.004 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.341 -3.640 2.716 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.054 -6.052 1.109 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.824 -4.412 4.242 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.013 -5.910 5.160 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.290 -7.955 2.305 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.275 -7.902 4.071 1.00 0.00 H new ATOM 305 N ASN A 17 -5.208 1.193 2.368 1.00 0.00 N ATOM 306 CA ASN A 17 -4.727 2.520 2.042 1.00 0.00 C ATOM 307 C ASN A 17 -3.430 2.850 2.791 1.00 0.00 C ATOM 308 O ASN A 17 -2.341 2.662 2.251 1.00 0.00 O ATOM 309 CB ASN A 17 -5.825 3.525 2.349 1.00 0.00 C ATOM 310 CG ASN A 17 -6.434 4.128 1.108 1.00 0.00 C ATOM 311 OD1 ASN A 17 -6.077 3.773 -0.016 1.00 0.00 O ATOM 312 ND2 ASN A 17 -7.363 5.046 1.311 1.00 0.00 N ATOM 0 H ASN A 17 -6.150 1.182 2.758 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.485 2.566 0.980 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.607 3.035 2.930 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.417 4.322 2.971 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.819 5.495 0.516 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.624 5.306 2.262 1.00 0.00 H new ATOM 319 N PRO A 18 -3.494 3.346 4.046 1.00 0.00 N ATOM 320 CA PRO A 18 -2.306 3.673 4.800 1.00 0.00 C ATOM 321 C PRO A 18 -1.350 2.510 4.883 1.00 0.00 C ATOM 322 O PRO A 18 -0.168 2.672 5.182 1.00 0.00 O ATOM 323 CB PRO A 18 -2.815 4.031 6.194 1.00 0.00 C ATOM 324 CG PRO A 18 -4.184 3.484 6.226 1.00 0.00 C ATOM 325 CD PRO A 18 -4.681 3.633 4.828 1.00 0.00 C ATOM 0 HA PRO A 18 -1.752 4.483 4.326 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.191 3.591 6.972 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.812 5.109 6.355 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.187 2.440 6.538 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.812 4.029 6.930 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.491 2.937 4.608 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.062 4.636 4.636 1.00 0.00 H new ATOM 333 N ILE A 19 -1.879 1.329 4.631 1.00 0.00 N ATOM 334 CA ILE A 19 -1.071 0.129 4.694 1.00 0.00 C ATOM 335 C ILE A 19 -0.180 -0.009 3.475 1.00 0.00 C ATOM 336 O ILE A 19 0.959 -0.437 3.591 1.00 0.00 O ATOM 337 CB ILE A 19 -1.939 -1.130 4.866 1.00 0.00 C ATOM 338 CG1 ILE A 19 -2.686 -1.058 6.200 1.00 0.00 C ATOM 339 CG2 ILE A 19 -1.086 -2.393 4.790 1.00 0.00 C ATOM 340 CD1 ILE A 19 -3.347 -2.358 6.614 1.00 0.00 C ATOM 0 H ILE A 19 -2.856 1.176 4.383 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.433 0.225 5.572 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.665 -1.173 4.054 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.987 -0.755 6.979 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.448 -0.281 6.135 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.722 -3.270 4.914 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.590 -2.439 3.821 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.336 -2.374 5.581 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.854 -2.220 7.569 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.073 -2.654 5.857 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.590 -3.136 6.714 1.00 0.00 H new ATOM 352 N LEU A 20 -0.677 0.411 2.325 1.00 0.00 N ATOM 353 CA LEU A 20 0.109 0.361 1.096 1.00 0.00 C ATOM 354 C LEU A 20 1.214 1.360 1.232 1.00 0.00 C ATOM 355 O LEU A 20 2.363 1.107 0.882 1.00 0.00 O ATOM 356 CB LEU A 20 -0.740 0.642 -0.143 1.00 0.00 C ATOM 357 CG LEU A 20 -1.202 2.085 -0.322 1.00 0.00 C ATOM 358 CD1 LEU A 20 -0.684 2.666 -1.627 1.00 0.00 C ATOM 359 CD2 LEU A 20 -2.708 2.139 -0.277 1.00 0.00 C ATOM 0 H LEU A 20 -1.617 0.790 2.212 1.00 0.00 H new ATOM 0 HA LEU A 20 0.511 -0.642 0.958 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.168 0.352 -1.025 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.621 0.001 -0.109 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.796 2.688 0.491 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.028 3.695 -1.729 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.406 2.646 -1.627 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.058 2.074 -2.463 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.039 3.170 -0.405 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.118 1.524 -1.078 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.057 1.762 0.684 1.00 0.00 H new ATOM 371 N VAL A 21 0.855 2.472 1.838 1.00 0.00 N ATOM 372 CA VAL A 21 1.778 3.503 2.142 1.00 0.00 C ATOM 373 C VAL A 21 2.896 2.912 2.963 1.00 0.00 C ATOM 374 O VAL A 21 4.078 3.028 2.647 1.00 0.00 O ATOM 375 CB VAL A 21 1.074 4.520 3.006 1.00 0.00 C ATOM 376 CG1 VAL A 21 2.079 5.200 3.892 1.00 0.00 C ATOM 377 CG2 VAL A 21 0.277 5.482 2.154 1.00 0.00 C ATOM 0 H VAL A 21 -0.102 2.671 2.130 1.00 0.00 H new ATOM 0 HA VAL A 21 2.160 3.955 1.227 1.00 0.00 H new ATOM 0 HB VAL A 21 0.351 4.027 3.656 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.574 5.936 4.518 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.566 4.459 4.525 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.827 5.700 3.277 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.223 6.208 2.795 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.947 6.003 1.470 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.468 4.930 1.581 1.00 0.00 H new ATOM 387 N PHE A 22 2.461 2.243 4.029 1.00 0.00 N ATOM 388 CA PHE A 22 3.337 1.584 4.956 1.00 0.00 C ATOM 389 C PHE A 22 4.246 0.644 4.199 1.00 0.00 C ATOM 390 O PHE A 22 5.381 0.399 4.595 1.00 0.00 O ATOM 391 CB PHE A 22 2.469 0.841 5.941 1.00 0.00 C ATOM 392 CG PHE A 22 2.955 -0.507 6.186 1.00 0.00 C ATOM 393 CD1 PHE A 22 4.141 -0.688 6.826 1.00 0.00 C ATOM 394 CD2 PHE A 22 2.242 -1.571 5.736 1.00 0.00 C ATOM 395 CE1 PHE A 22 4.626 -1.949 7.033 1.00 0.00 C ATOM 396 CE2 PHE A 22 2.705 -2.844 5.923 1.00 0.00 C ATOM 397 CZ PHE A 22 3.906 -3.040 6.579 1.00 0.00 C ATOM 0 H PHE A 22 1.473 2.151 4.264 1.00 0.00 H new ATOM 0 HA PHE A 22 3.969 2.293 5.490 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.435 1.391 6.882 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.448 0.795 5.562 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.702 0.168 7.172 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.303 -1.411 5.227 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.565 -2.093 7.547 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.137 -3.689 5.561 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.281 -4.041 6.737 1.00 0.00 H new ATOM 407 N LEU A 23 3.744 0.154 3.086 1.00 0.00 N ATOM 408 CA LEU A 23 4.557 -0.738 2.239 1.00 0.00 C ATOM 409 C LEU A 23 5.426 0.095 1.331 1.00 0.00 C ATOM 410 O LEU A 23 6.552 -0.269 0.998 1.00 0.00 O ATOM 411 CB LEU A 23 3.714 -1.655 1.364 1.00 0.00 C ATOM 412 CG LEU A 23 3.020 -2.799 2.086 1.00 0.00 C ATOM 413 CD1 LEU A 23 1.598 -2.395 2.371 1.00 0.00 C ATOM 414 CD2 LEU A 23 3.069 -4.072 1.251 1.00 0.00 C ATOM 0 H LEU A 23 2.803 0.342 2.740 1.00 0.00 H new ATOM 0 HA LEU A 23 5.148 -1.358 2.913 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.956 -1.053 0.863 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.353 -2.074 0.587 1.00 0.00 H new ATOM 0 HG LEU A 23 3.533 -3.007 3.025 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.086 -3.206 2.889 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.592 -1.503 2.997 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.085 -2.183 1.433 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.567 -4.878 1.786 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.568 -3.902 0.298 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.108 -4.349 1.070 1.00 0.00 H new ATOM 426 N LYS A 24 4.868 1.218 0.940 1.00 0.00 N ATOM 427 CA LYS A 24 5.520 2.150 0.065 1.00 0.00 C ATOM 428 C LYS A 24 6.750 2.711 0.729 1.00 0.00 C ATOM 429 O LYS A 24 7.815 2.796 0.126 1.00 0.00 O ATOM 430 CB LYS A 24 4.520 3.239 -0.284 1.00 0.00 C ATOM 431 CG LYS A 24 4.163 3.244 -1.740 1.00 0.00 C ATOM 432 CD LYS A 24 2.768 2.695 -1.952 1.00 0.00 C ATOM 433 CE LYS A 24 2.659 1.953 -3.275 1.00 0.00 C ATOM 434 NZ LYS A 24 1.440 1.101 -3.337 1.00 0.00 N ATOM 0 H LYS A 24 3.934 1.509 1.229 1.00 0.00 H new ATOM 0 HA LYS A 24 5.850 1.659 -0.851 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.615 3.101 0.308 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.934 4.210 -0.011 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.222 4.260 -2.130 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.883 2.646 -2.298 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.512 2.022 -1.134 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.047 3.512 -1.931 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.641 2.672 -4.094 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.543 1.332 -3.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.618 0.286 -3.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.203 0.764 -2.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.647 1.657 -3.715 1.00 0.00 H new ATOM 448 N THR A 25 6.588 3.053 1.987 1.00 0.00 N ATOM 449 CA THR A 25 7.666 3.575 2.792 1.00 0.00 C ATOM 450 C THR A 25 8.710 2.493 2.991 1.00 0.00 C ATOM 451 O THR A 25 9.907 2.725 2.843 1.00 0.00 O ATOM 452 CB THR A 25 7.130 4.045 4.142 1.00 0.00 C ATOM 453 OG1 THR A 25 8.189 4.259 5.058 1.00 0.00 O ATOM 454 CG2 THR A 25 6.165 3.061 4.774 1.00 0.00 C ATOM 0 H THR A 25 5.700 2.976 2.482 1.00 0.00 H new ATOM 0 HA THR A 25 8.120 4.426 2.284 1.00 0.00 H new ATOM 0 HB THR A 25 6.597 4.973 3.936 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.824 4.561 5.916 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.820 3.453 5.731 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.311 2.914 4.113 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.669 2.108 4.933 1.00 0.00 H new ATOM 462 N ARG A 26 8.245 1.289 3.296 1.00 0.00 N ATOM 463 CA ARG A 26 9.142 0.163 3.474 1.00 0.00 C ATOM 464 C ARG A 26 9.887 -0.086 2.182 1.00 0.00 C ATOM 465 O ARG A 26 11.073 -0.401 2.173 1.00 0.00 O ATOM 466 CB ARG A 26 8.337 -1.071 3.840 1.00 0.00 C ATOM 467 CG ARG A 26 7.778 -1.050 5.254 1.00 0.00 C ATOM 468 CD ARG A 26 8.801 -0.559 6.260 1.00 0.00 C ATOM 469 NE ARG A 26 8.319 -0.684 7.635 1.00 0.00 N ATOM 470 CZ ARG A 26 9.076 -1.070 8.662 1.00 0.00 C ATOM 471 NH1 ARG A 26 10.360 -1.360 8.486 1.00 0.00 N ATOM 472 NH2 ARG A 26 8.546 -1.162 9.875 1.00 0.00 N ATOM 0 H ARG A 26 7.257 1.071 3.424 1.00 0.00 H new ATOM 0 HA ARG A 26 9.852 0.381 4.271 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.512 -1.175 3.136 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.969 -1.952 3.723 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.899 -0.407 5.287 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.450 -2.052 5.530 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.724 -1.128 6.146 1.00 0.00 H new ATOM 0 HD3 ARG A 26 9.042 0.484 6.053 1.00 0.00 H new ATOM 0 HE ARG A 26 7.341 -0.462 7.820 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.776 -1.288 7.558 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.930 -1.654 9.279 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.562 -0.938 10.020 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.123 -1.457 10.663 1.00 0.00 H new ATOM 486 N VAL A 27 9.160 0.082 1.094 1.00 0.00 N ATOM 487 CA VAL A 27 9.678 -0.091 -0.236 1.00 0.00 C ATOM 488 C VAL A 27 10.494 1.134 -0.649 1.00 0.00 C ATOM 489 O VAL A 27 11.326 1.070 -1.551 1.00 0.00 O ATOM 490 CB VAL A 27 8.498 -0.271 -1.196 1.00 0.00 C ATOM 491 CG1 VAL A 27 8.798 0.319 -2.554 1.00 0.00 C ATOM 492 CG2 VAL A 27 8.105 -1.733 -1.298 1.00 0.00 C ATOM 0 H VAL A 27 8.175 0.347 1.118 1.00 0.00 H new ATOM 0 HA VAL A 27 10.327 -0.966 -0.267 1.00 0.00 H new ATOM 0 HB VAL A 27 7.647 0.275 -0.789 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.940 0.174 -3.211 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.000 1.385 -2.451 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.670 -0.176 -2.981 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.265 -1.837 -1.985 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.951 -2.312 -1.669 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.816 -2.102 -0.314 1.00 0.00 H new ATOM 502 N LEU A 28 10.238 2.239 0.038 1.00 0.00 N ATOM 503 CA LEU A 28 10.904 3.490 -0.195 1.00 0.00 C ATOM 504 C LEU A 28 12.267 3.411 0.435 1.00 0.00 C ATOM 505 O LEU A 28 13.285 3.664 -0.197 1.00 0.00 O ATOM 506 CB LEU A 28 10.048 4.620 0.408 1.00 0.00 C ATOM 507 CG LEU A 28 10.527 5.224 1.732 1.00 0.00 C ATOM 508 CD1 LEU A 28 11.917 5.830 1.595 1.00 0.00 C ATOM 509 CD2 LEU A 28 9.540 6.270 2.233 1.00 0.00 C ATOM 0 H LEU A 28 9.545 2.280 0.786 1.00 0.00 H new ATOM 0 HA LEU A 28 11.027 3.698 -1.258 1.00 0.00 H new ATOM 0 HB2 LEU A 28 9.981 5.423 -0.326 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.038 4.238 0.556 1.00 0.00 H new ATOM 0 HG LEU A 28 10.583 4.417 2.463 1.00 0.00 H new ATOM 0 HD11 LEU A 28 12.227 6.250 2.552 1.00 0.00 H new ATOM 0 HD12 LEU A 28 12.623 5.057 1.292 1.00 0.00 H new ATOM 0 HD13 LEU A 28 11.898 6.618 0.842 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.898 6.687 3.174 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.448 7.067 1.495 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.566 5.806 2.389 1.00 0.00 H new ATOM 521 N LYS A 29 12.255 3.002 1.685 1.00 0.00 N ATOM 522 CA LYS A 29 13.468 2.823 2.444 1.00 0.00 C ATOM 523 C LYS A 29 14.218 1.632 1.895 1.00 0.00 C ATOM 524 O LYS A 29 15.424 1.507 2.069 1.00 0.00 O ATOM 525 CB LYS A 29 13.172 2.661 3.942 1.00 0.00 C ATOM 526 CG LYS A 29 12.530 1.335 4.319 1.00 0.00 C ATOM 527 CD LYS A 29 13.575 0.282 4.655 1.00 0.00 C ATOM 528 CE LYS A 29 12.936 -0.977 5.221 1.00 0.00 C ATOM 529 NZ LYS A 29 13.722 -1.539 6.354 1.00 0.00 N ATOM 0 H LYS A 29 11.403 2.785 2.202 1.00 0.00 H new ATOM 0 HA LYS A 29 14.089 3.713 2.345 1.00 0.00 H new ATOM 0 HB2 LYS A 29 14.104 2.770 4.497 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.515 3.471 4.259 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.870 1.480 5.175 1.00 0.00 H new ATOM 0 HG3 LYS A 29 11.910 0.983 3.495 1.00 0.00 H new ATOM 0 HD2 LYS A 29 14.142 0.032 3.758 1.00 0.00 H new ATOM 0 HD3 LYS A 29 14.283 0.688 5.377 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.925 -0.750 5.558 1.00 0.00 H new ATOM 0 HE3 LYS A 29 12.849 -1.725 4.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.253 -2.396 6.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 14.679 -1.779 6.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 13.784 -0.835 7.117 1.00 0.00 H new ATOM 543 N ARG A 30 13.494 0.799 1.156 1.00 0.00 N ATOM 544 CA ARG A 30 14.082 -0.339 0.504 1.00 0.00 C ATOM 545 C ARG A 30 14.704 0.175 -0.768 1.00 0.00 C ATOM 546 O ARG A 30 15.763 -0.264 -1.191 1.00 0.00 O ATOM 547 CB ARG A 30 13.009 -1.392 0.207 1.00 0.00 C ATOM 548 CG ARG A 30 12.466 -1.374 -1.215 1.00 0.00 C ATOM 549 CD ARG A 30 12.558 -2.743 -1.871 1.00 0.00 C ATOM 550 NE ARG A 30 11.642 -2.870 -3.003 1.00 0.00 N ATOM 551 CZ ARG A 30 10.622 -3.728 -3.052 1.00 0.00 C ATOM 552 NH1 ARG A 30 10.371 -4.544 -2.035 1.00 0.00 N ATOM 553 NH2 ARG A 30 9.848 -3.769 -4.128 1.00 0.00 N ATOM 0 H ARG A 30 12.491 0.902 1.000 1.00 0.00 H new ATOM 0 HA ARG A 30 14.832 -0.819 1.133 1.00 0.00 H new ATOM 0 HB2 ARG A 30 13.425 -2.379 0.409 1.00 0.00 H new ATOM 0 HB3 ARG A 30 12.179 -1.248 0.899 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.427 -1.045 -1.203 1.00 0.00 H new ATOM 0 HG3 ARG A 30 13.023 -0.648 -1.808 1.00 0.00 H new ATOM 0 HD2 ARG A 30 13.580 -2.915 -2.210 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.333 -3.514 -1.134 1.00 0.00 H new ATOM 0 HE ARG A 30 11.793 -2.263 -3.808 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.961 -4.519 -1.204 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.588 -5.195 -2.085 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.034 -3.146 -4.914 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.067 -4.424 -4.170 1.00 0.00 H new ATOM 567 N TRP A 31 14.010 1.157 -1.329 1.00 0.00 N ATOM 568 CA TRP A 31 14.398 1.839 -2.506 1.00 0.00 C ATOM 569 C TRP A 31 15.645 2.629 -2.199 1.00 0.00 C ATOM 570 O TRP A 31 16.616 2.595 -2.943 1.00 0.00 O ATOM 571 CB TRP A 31 13.257 2.734 -2.899 1.00 0.00 C ATOM 572 CG TRP A 31 12.811 2.436 -4.239 1.00 0.00 C ATOM 573 CD1 TRP A 31 11.822 1.640 -4.587 1.00 0.00 C ATOM 574 CD2 TRP A 31 13.401 2.903 -5.390 1.00 0.00 C ATOM 575 NE1 TRP A 31 11.724 1.588 -5.947 1.00 0.00 N ATOM 576 CE2 TRP A 31 12.708 2.379 -6.469 1.00 0.00 C ATOM 577 CE3 TRP A 31 14.454 3.731 -5.573 1.00 0.00 C ATOM 578 CZ2 TRP A 31 13.050 2.668 -7.769 1.00 0.00 C ATOM 579 CZ3 TRP A 31 14.832 4.045 -6.867 1.00 0.00 C ATOM 580 CH2 TRP A 31 14.121 3.511 -7.963 1.00 0.00 C ATOM 0 H TRP A 31 13.129 1.496 -0.942 1.00 0.00 H new ATOM 0 HA TRP A 31 14.618 1.160 -3.330 1.00 0.00 H new ATOM 0 HB2 TRP A 31 12.431 2.607 -2.199 1.00 0.00 H new ATOM 0 HB3 TRP A 31 13.569 3.777 -2.838 1.00 0.00 H new ATOM 0 HD1 TRP A 31 11.183 1.107 -3.898 1.00 0.00 H new ATOM 0 HE1 TRP A 31 11.038 1.053 -6.480 1.00 0.00 H new ATOM 0 HE3 TRP A 31 14.989 4.139 -4.728 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 12.502 2.252 -8.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 15.673 4.700 -7.038 1.00 0.00 H new ATOM 0 HH2 TRP A 31 14.421 3.767 -8.968 1.00 0.00 H new ATOM 591 N ARG A 32 15.623 3.287 -1.039 1.00 0.00 N ATOM 592 CA ARG A 32 16.755 4.034 -0.559 1.00 0.00 C ATOM 593 C ARG A 32 17.933 3.092 -0.435 1.00 0.00 C ATOM 594 O ARG A 32 19.041 3.353 -0.895 1.00 0.00 O ATOM 595 CB ARG A 32 16.376 4.537 0.804 1.00 0.00 C ATOM 596 CG ARG A 32 15.208 5.504 0.776 1.00 0.00 C ATOM 597 CD ARG A 32 15.641 6.862 0.298 1.00 0.00 C ATOM 598 NE ARG A 32 16.515 7.537 1.254 1.00 0.00 N ATOM 599 CZ ARG A 32 17.166 8.669 0.993 1.00 0.00 C ATOM 600 NH1 ARG A 32 17.046 9.254 -0.192 1.00 0.00 N ATOM 601 NH2 ARG A 32 17.940 9.215 1.919 1.00 0.00 N ATOM 0 H ARG A 32 14.815 3.309 -0.417 1.00 0.00 H new ATOM 0 HA ARG A 32 17.020 4.854 -1.226 1.00 0.00 H new ATOM 0 HB2 ARG A 32 16.123 3.689 1.441 1.00 0.00 H new ATOM 0 HB3 ARG A 32 17.237 5.029 1.256 1.00 0.00 H new ATOM 0 HG2 ARG A 32 14.427 5.117 0.122 1.00 0.00 H new ATOM 0 HG3 ARG A 32 14.776 5.587 1.773 1.00 0.00 H new ATOM 0 HD2 ARG A 32 16.160 6.760 -0.655 1.00 0.00 H new ATOM 0 HD3 ARG A 32 14.760 7.478 0.117 1.00 0.00 H new ATOM 0 HE ARG A 32 16.634 7.117 2.176 1.00 0.00 H new ATOM 0 HH11 ARG A 32 16.453 8.837 -0.909 1.00 0.00 H new ATOM 0 HH12 ARG A 32 17.547 10.121 -0.386 1.00 0.00 H new ATOM 0 HH21 ARG A 32 18.037 8.768 2.831 1.00 0.00 H new ATOM 0 HH22 ARG A 32 18.439 10.082 1.720 1.00 0.00 H new ATOM 615 N LEU A 33 17.621 1.977 0.196 1.00 0.00 N ATOM 616 CA LEU A 33 18.514 0.891 0.450 1.00 0.00 C ATOM 617 C LEU A 33 18.961 0.254 -0.829 1.00 0.00 C ATOM 618 O LEU A 33 20.122 -0.101 -1.016 1.00 0.00 O ATOM 619 CB LEU A 33 17.690 -0.092 1.248 1.00 0.00 C ATOM 620 CG LEU A 33 17.633 0.175 2.734 1.00 0.00 C ATOM 621 CD1 LEU A 33 18.376 -0.892 3.522 1.00 0.00 C ATOM 622 CD2 LEU A 33 18.169 1.562 3.037 1.00 0.00 C ATOM 0 H LEU A 33 16.684 1.807 0.560 1.00 0.00 H new ATOM 0 HA LEU A 33 19.414 1.217 0.970 1.00 0.00 H new ATOM 0 HB2 LEU A 33 16.673 -0.092 0.856 1.00 0.00 H new ATOM 0 HB3 LEU A 33 18.093 -1.092 1.090 1.00 0.00 H new ATOM 0 HG LEU A 33 16.590 0.133 3.049 1.00 0.00 H new ATOM 0 HD11 LEU A 33 18.314 -0.667 4.587 1.00 0.00 H new ATOM 0 HD12 LEU A 33 17.926 -1.866 3.330 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.422 -0.909 3.215 1.00 0.00 H new ATOM 0 HD21 LEU A 33 18.123 1.743 4.111 1.00 0.00 H new ATOM 0 HD22 LEU A 33 19.203 1.634 2.701 1.00 0.00 H new ATOM 0 HD23 LEU A 33 17.566 2.307 2.517 1.00 0.00 H new ATOM 634 N PHE A 34 18.003 0.139 -1.703 1.00 0.00 N ATOM 635 CA PHE A 34 18.209 -0.441 -3.009 1.00 0.00 C ATOM 636 C PHE A 34 18.940 0.534 -3.875 1.00 0.00 C ATOM 637 O PHE A 34 19.574 0.183 -4.869 1.00 0.00 O ATOM 638 CB PHE A 34 16.878 -0.808 -3.611 1.00 0.00 C ATOM 639 CG PHE A 34 16.607 -2.240 -3.458 1.00 0.00 C ATOM 640 CD1 PHE A 34 16.999 -2.860 -2.304 1.00 0.00 C ATOM 641 CD2 PHE A 34 16.000 -2.964 -4.451 1.00 0.00 C ATOM 642 CE1 PHE A 34 16.791 -4.197 -2.125 1.00 0.00 C ATOM 643 CE2 PHE A 34 15.782 -4.309 -4.291 1.00 0.00 C ATOM 644 CZ PHE A 34 16.179 -4.936 -3.122 1.00 0.00 C ATOM 0 H PHE A 34 17.046 0.447 -1.532 1.00 0.00 H new ATOM 0 HA PHE A 34 18.810 -1.347 -2.926 1.00 0.00 H new ATOM 0 HB2 PHE A 34 16.087 -0.232 -3.131 1.00 0.00 H new ATOM 0 HB3 PHE A 34 16.868 -0.544 -4.668 1.00 0.00 H new ATOM 0 HD1 PHE A 34 17.479 -2.285 -1.525 1.00 0.00 H new ATOM 0 HD2 PHE A 34 15.692 -2.474 -5.363 1.00 0.00 H new ATOM 0 HE1 PHE A 34 17.103 -4.676 -1.209 1.00 0.00 H new ATOM 0 HE2 PHE A 34 15.302 -4.877 -5.074 1.00 0.00 H new ATOM 0 HZ PHE A 34 16.012 -5.995 -2.989 1.00 0.00 H new ATOM 654 N SER A 35 18.854 1.768 -3.448 1.00 0.00 N ATOM 655 CA SER A 35 19.530 2.860 -4.155 1.00 0.00 C ATOM 656 C SER A 35 20.900 3.121 -3.545 1.00 0.00 C ATOM 657 O SER A 35 21.826 3.546 -4.236 1.00 0.00 O ATOM 658 CB SER A 35 18.710 4.159 -4.155 1.00 0.00 C ATOM 659 OG SER A 35 18.575 4.671 -5.468 1.00 0.00 O ATOM 0 H SER A 35 18.330 2.055 -2.621 1.00 0.00 H new ATOM 0 HA SER A 35 19.641 2.541 -5.191 1.00 0.00 H new ATOM 0 HB2 SER A 35 17.724 3.971 -3.730 1.00 0.00 H new ATOM 0 HB3 SER A 35 19.195 4.900 -3.519 1.00 0.00 H new ATOM 0 HG SER A 35 18.048 5.497 -5.444 1.00 0.00 H new ATOM 665 N LYS A 36 21.028 2.866 -2.246 1.00 0.00 N ATOM 666 CA LYS A 36 22.296 3.081 -1.557 1.00 0.00 C ATOM 667 C LYS A 36 23.231 1.893 -1.739 1.00 0.00 C ATOM 668 O LYS A 36 24.452 2.028 -1.659 1.00 0.00 O ATOM 669 CB LYS A 36 22.050 3.375 -0.071 1.00 0.00 C ATOM 670 CG LYS A 36 22.133 2.162 0.850 1.00 0.00 C ATOM 671 CD LYS A 36 22.163 2.577 2.316 1.00 0.00 C ATOM 672 CE LYS A 36 20.983 3.468 2.675 1.00 0.00 C ATOM 673 NZ LYS A 36 21.412 4.862 2.977 1.00 0.00 N ATOM 0 H LYS A 36 20.276 2.513 -1.654 1.00 0.00 H new ATOM 0 HA LYS A 36 22.785 3.948 -2.001 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.777 4.115 0.262 1.00 0.00 H new ATOM 0 HB3 LYS A 36 21.064 3.826 0.036 1.00 0.00 H new ATOM 0 HG2 LYS A 36 21.278 1.510 0.673 1.00 0.00 H new ATOM 0 HG3 LYS A 36 23.028 1.586 0.615 1.00 0.00 H new ATOM 0 HD2 LYS A 36 22.152 1.688 2.946 1.00 0.00 H new ATOM 0 HD3 LYS A 36 23.094 3.104 2.526 1.00 0.00 H new ATOM 0 HE2 LYS A 36 20.271 3.478 1.850 1.00 0.00 H new ATOM 0 HE3 LYS A 36 20.464 3.053 3.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 20.579 5.437 3.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 22.072 4.856 3.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 21.885 5.268 2.144 1.00 0.00 H new ATOM 687 N HIS A 37 22.644 0.736 -1.986 1.00 0.00 N ATOM 688 CA HIS A 37 23.406 -0.489 -2.182 1.00 0.00 C ATOM 689 C HIS A 37 24.007 -0.543 -3.584 1.00 0.00 C ATOM 690 O HIS A 37 25.204 -0.775 -3.748 1.00 0.00 O ATOM 691 CB HIS A 37 22.505 -1.701 -1.950 1.00 0.00 C ATOM 692 CG HIS A 37 22.805 -2.436 -0.681 1.00 0.00 C ATOM 693 ND1 HIS A 37 23.148 -3.772 -0.647 1.00 0.00 N ATOM 694 CD2 HIS A 37 22.812 -2.016 0.606 1.00 0.00 C ATOM 695 CE1 HIS A 37 23.351 -4.141 0.606 1.00 0.00 C ATOM 696 NE2 HIS A 37 23.154 -3.093 1.385 1.00 0.00 N ATOM 0 H HIS A 37 21.633 0.617 -2.056 1.00 0.00 H new ATOM 0 HA HIS A 37 24.225 -0.504 -1.463 1.00 0.00 H new ATOM 0 HB2 HIS A 37 21.466 -1.373 -1.933 1.00 0.00 H new ATOM 0 HB3 HIS A 37 22.609 -2.387 -2.791 1.00 0.00 H new ATOM 0 HD2 HIS A 37 22.590 -1.018 0.955 1.00 0.00 H new ATOM 0 HE1 HIS A 37 23.630 -5.131 0.936 1.00 0.00 H new ATOM 0 HE2 HIS A 37 23.242 -3.085 2.401 1.00 0.00 H new ATOM 705 N GLU A 38 23.166 -0.333 -4.589 1.00 0.00 N ATOM 706 CA GLU A 38 23.605 -0.359 -5.973 1.00 0.00 C ATOM 707 C GLU A 38 23.958 1.043 -6.459 1.00 0.00 C ATOM 708 O GLU A 38 23.045 1.892 -6.528 1.00 0.00 O ATOM 709 CB GLU A 38 22.509 -0.960 -6.854 1.00 0.00 C ATOM 710 CG GLU A 38 22.660 -2.454 -7.080 1.00 0.00 C ATOM 711 CD GLU A 38 21.494 -3.048 -7.845 1.00 0.00 C ATOM 712 OE1 GLU A 38 20.338 -2.696 -7.532 1.00 0.00 O ATOM 713 OE2 GLU A 38 21.737 -3.866 -8.757 1.00 0.00 O ATOM 714 OXT GLU A 38 25.146 1.279 -6.767 1.00 0.00 O ATOM 0 H GLU A 38 22.171 -0.142 -4.467 1.00 0.00 H new ATOM 0 HA GLU A 38 24.500 -0.977 -6.039 1.00 0.00 H new ATOM 0 HB2 GLU A 38 21.539 -0.767 -6.395 1.00 0.00 H new ATOM 0 HB3 GLU A 38 22.512 -0.453 -7.819 1.00 0.00 H new ATOM 0 HG2 GLU A 38 23.583 -2.644 -7.627 1.00 0.00 H new ATOM 0 HG3 GLU A 38 22.752 -2.956 -6.117 1.00 0.00 H new TER 721 GLU A 38