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+ -115:sc= -0.402 (180deg=-0.498) USER MOD Single : A 2 MET CE :methyl 143:sc= -1.45 (180deg=-3.66!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -2.53 K(o=-2.5,f=-0.62) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -154:sc= -0.0768 (180deg=-0.394) USER MOD Single : A 11 GLN : amide:sc= -3.01! C(o=-3!,f=-2.5!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -4.1! C(o=-4.1!,f=-5.3!) USER MOD Single : A 24 LYS NZ :NH3+ 149:sc= -0.559 (180deg=-2.11!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -128:sc= -1.25 (180deg=-3.53!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -113:sc= -0.106 (180deg=-0.622) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -29.117 -5.057 4.695 1.00 0.00 N ATOM 2 CA VAL A 1 -28.718 -3.997 5.657 1.00 0.00 C ATOM 3 C VAL A 1 -28.240 -2.745 4.928 1.00 0.00 C ATOM 4 O VAL A 1 -27.901 -2.797 3.745 1.00 0.00 O ATOM 5 CB VAL A 1 -27.600 -4.487 6.600 1.00 0.00 C ATOM 6 CG1 VAL A 1 -28.083 -5.658 7.440 1.00 0.00 C ATOM 7 CG2 VAL A 1 -26.355 -4.866 5.809 1.00 0.00 C ATOM 0 H1 VAL A 1 -30.137 -5.240 4.783 1.00 0.00 H new ATOM 0 H2 VAL A 1 -28.903 -4.745 3.726 1.00 0.00 H new ATOM 0 H3 VAL A 1 -28.590 -5.930 4.902 1.00 0.00 H new ATOM 0 HA VAL A 1 -29.602 -3.755 6.247 1.00 0.00 H new ATOM 0 HB VAL A 1 -27.338 -3.670 7.273 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -27.280 -5.989 8.098 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -28.939 -5.347 8.039 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -28.377 -6.479 6.785 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -25.579 -5.209 6.494 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -26.598 -5.664 5.108 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -25.995 -3.997 5.259 1.00 0.00 H new ATOM 19 N MET A 2 -28.228 -1.621 5.636 1.00 0.00 N ATOM 20 CA MET A 2 -27.802 -0.365 5.067 1.00 0.00 C ATOM 21 C MET A 2 -26.281 -0.295 4.951 1.00 0.00 C ATOM 22 O MET A 2 -25.746 -0.016 3.878 1.00 0.00 O ATOM 23 CB MET A 2 -28.325 0.772 5.935 1.00 0.00 C ATOM 24 CG MET A 2 -29.641 1.346 5.449 1.00 0.00 C ATOM 25 SD MET A 2 -29.440 2.460 4.046 1.00 0.00 S ATOM 26 CE MET A 2 -29.539 1.307 2.679 1.00 0.00 C ATOM 0 H MET A 2 -28.513 -1.563 6.614 1.00 0.00 H new ATOM 0 HA MET A 2 -28.208 -0.277 4.059 1.00 0.00 H new ATOM 0 HB2 MET A 2 -28.450 0.412 6.956 1.00 0.00 H new ATOM 0 HB3 MET A 2 -27.580 1.567 5.966 1.00 0.00 H new ATOM 0 HG2 MET A 2 -30.306 0.530 5.167 1.00 0.00 H new ATOM 0 HG3 MET A 2 -30.123 1.882 6.267 1.00 0.00 H new ATOM 0 HE1 MET A 2 -30.070 1.772 1.848 1.00 0.00 H new ATOM 0 HE2 MET A 2 -28.533 1.034 2.360 1.00 0.00 H new ATOM 0 HE3 MET A 2 -30.074 0.412 2.996 1.00 0.00 H new ATOM 36 N PRO A 3 -25.559 -0.550 6.056 1.00 0.00 N ATOM 37 CA PRO A 3 -24.101 -0.518 6.083 1.00 0.00 C ATOM 38 C PRO A 3 -23.524 -1.916 5.813 1.00 0.00 C ATOM 39 O PRO A 3 -24.153 -2.715 5.119 1.00 0.00 O ATOM 40 CB PRO A 3 -23.876 -0.049 7.521 1.00 0.00 C ATOM 41 CG PRO A 3 -24.861 -0.861 8.272 1.00 0.00 C ATOM 42 CD PRO A 3 -26.094 -0.896 7.393 1.00 0.00 C ATOM 0 HA PRO A 3 -23.621 0.111 5.333 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -22.855 -0.235 7.855 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -24.058 1.020 7.634 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -24.482 -1.866 8.460 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -25.081 -0.416 9.242 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -26.565 -1.879 7.397 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -26.846 -0.180 7.724 1.00 0.00 H new ATOM 50 N LYS A 4 -22.341 -2.220 6.350 1.00 0.00 N ATOM 51 CA LYS A 4 -21.712 -3.525 6.154 1.00 0.00 C ATOM 52 C LYS A 4 -21.117 -3.667 4.760 1.00 0.00 C ATOM 53 O LYS A 4 -20.121 -4.363 4.583 1.00 0.00 O ATOM 54 CB LYS A 4 -22.715 -4.643 6.423 1.00 0.00 C ATOM 55 CG LYS A 4 -22.070 -5.986 6.721 1.00 0.00 C ATOM 56 CD LYS A 4 -21.332 -5.968 8.050 1.00 0.00 C ATOM 57 CE LYS A 4 -21.144 -7.373 8.601 1.00 0.00 C ATOM 58 NZ LYS A 4 -19.796 -7.920 8.280 1.00 0.00 N ATOM 0 H LYS A 4 -21.798 -1.576 6.926 1.00 0.00 H new ATOM 0 HA LYS A 4 -20.891 -3.604 6.867 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -23.345 -4.358 7.265 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -23.369 -4.748 5.557 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -22.835 -6.762 6.739 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -21.375 -6.242 5.921 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -20.359 -5.493 7.921 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -21.888 -5.366 8.768 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -21.283 -7.361 9.682 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -21.910 -8.030 8.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -19.708 -8.879 8.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -19.673 -7.956 7.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -19.065 -7.307 8.695 1.00 0.00 H new ATOM 72 N GLN A 5 -21.709 -3.003 3.775 1.00 0.00 N ATOM 73 CA GLN A 5 -21.202 -3.063 2.420 1.00 0.00 C ATOM 74 C GLN A 5 -20.262 -1.891 2.187 1.00 0.00 C ATOM 75 O GLN A 5 -19.312 -1.979 1.412 1.00 0.00 O ATOM 76 CB GLN A 5 -22.384 -3.076 1.432 1.00 0.00 C ATOM 77 CG GLN A 5 -22.388 -1.949 0.406 1.00 0.00 C ATOM 78 CD GLN A 5 -21.581 -2.225 -0.829 1.00 0.00 C ATOM 79 OE1 GLN A 5 -21.955 -1.812 -1.928 1.00 0.00 O ATOM 80 NE2 GLN A 5 -20.480 -2.912 -0.680 1.00 0.00 N ATOM 0 H GLN A 5 -22.538 -2.420 3.894 1.00 0.00 H new ATOM 0 HA GLN A 5 -20.633 -3.979 2.259 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -22.382 -4.028 0.901 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -23.312 -3.030 2.001 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -23.418 -1.746 0.113 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -22.007 -1.044 0.879 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -20.203 -3.237 0.246 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -19.897 -3.123 -1.490 1.00 0.00 H new ATOM 89 N ILE A 6 -20.514 -0.814 2.913 1.00 0.00 N ATOM 90 CA ILE A 6 -19.693 0.364 2.849 1.00 0.00 C ATOM 91 C ILE A 6 -18.545 0.228 3.842 1.00 0.00 C ATOM 92 O ILE A 6 -17.474 0.800 3.658 1.00 0.00 O ATOM 93 CB ILE A 6 -20.479 1.651 3.151 1.00 0.00 C ATOM 94 CG1 ILE A 6 -21.552 1.461 4.234 1.00 0.00 C ATOM 95 CG2 ILE A 6 -21.098 2.164 1.872 1.00 0.00 C ATOM 96 CD1 ILE A 6 -21.009 0.945 5.548 1.00 0.00 C ATOM 0 H ILE A 6 -21.298 -0.741 3.562 1.00 0.00 H new ATOM 0 HA ILE A 6 -19.317 0.446 1.829 1.00 0.00 H new ATOM 0 HB ILE A 6 -19.776 2.382 3.549 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -22.052 2.414 4.407 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -22.307 0.767 3.866 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -21.657 3.077 2.079 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -20.312 2.376 1.147 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -21.772 1.410 1.466 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -21.826 0.837 6.262 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -20.534 -0.023 5.390 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -20.275 1.649 5.940 1.00 0.00 H new ATOM 108 N VAL A 7 -18.783 -0.579 4.882 1.00 0.00 N ATOM 109 CA VAL A 7 -17.799 -0.853 5.902 1.00 0.00 C ATOM 110 C VAL A 7 -16.797 -1.828 5.329 1.00 0.00 C ATOM 111 O VAL A 7 -15.595 -1.682 5.494 1.00 0.00 O ATOM 112 CB VAL A 7 -18.472 -1.437 7.160 1.00 0.00 C ATOM 113 CG1 VAL A 7 -18.574 -2.955 7.099 1.00 0.00 C ATOM 114 CG2 VAL A 7 -17.726 -0.994 8.390 1.00 0.00 C ATOM 0 H VAL A 7 -19.672 -1.056 5.029 1.00 0.00 H new ATOM 0 HA VAL A 7 -17.297 0.068 6.200 1.00 0.00 H new ATOM 0 HB VAL A 7 -19.492 -1.055 7.206 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -19.054 -3.324 8.005 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -19.166 -3.245 6.231 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -17.575 -3.384 7.017 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -18.206 -1.410 9.276 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -16.696 -1.345 8.337 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -17.735 0.094 8.449 1.00 0.00 H new ATOM 124 N TYR A 8 -17.335 -2.785 4.586 1.00 0.00 N ATOM 125 CA TYR A 8 -16.544 -3.775 3.883 1.00 0.00 C ATOM 126 C TYR A 8 -15.645 -3.043 2.928 1.00 0.00 C ATOM 127 O TYR A 8 -14.438 -3.266 2.867 1.00 0.00 O ATOM 128 CB TYR A 8 -17.448 -4.695 3.086 1.00 0.00 C ATOM 129 CG TYR A 8 -17.115 -6.124 3.318 1.00 0.00 C ATOM 130 CD1 TYR A 8 -16.890 -6.575 4.599 1.00 0.00 C ATOM 131 CD2 TYR A 8 -16.983 -7.015 2.275 1.00 0.00 C ATOM 132 CE1 TYR A 8 -16.550 -7.852 4.843 1.00 0.00 C ATOM 133 CE2 TYR A 8 -16.637 -8.312 2.504 1.00 0.00 C ATOM 134 CZ TYR A 8 -16.416 -8.741 3.797 1.00 0.00 C ATOM 135 OH TYR A 8 -16.065 -10.049 4.041 1.00 0.00 O ATOM 0 H TYR A 8 -18.341 -2.894 4.456 1.00 0.00 H new ATOM 0 HA TYR A 8 -15.971 -4.369 4.595 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -18.487 -4.513 3.362 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -17.355 -4.467 2.024 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -16.989 -5.887 5.426 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -17.156 -6.680 1.263 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -16.382 -8.182 5.858 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -16.536 -9.001 1.678 1.00 0.00 H new ATOM 0 HH TYR A 8 -16.016 -10.538 3.193 1.00 0.00 H new ATOM 145 N TRP A 9 -16.269 -2.115 2.212 1.00 0.00 N ATOM 146 CA TRP A 9 -15.567 -1.271 1.273 1.00 0.00 C ATOM 147 C TRP A 9 -14.534 -0.498 2.033 1.00 0.00 C ATOM 148 O TRP A 9 -13.326 -0.625 1.844 1.00 0.00 O ATOM 149 CB TRP A 9 -16.543 -0.272 0.670 1.00 0.00 C ATOM 150 CG TRP A 9 -16.908 -0.589 -0.701 1.00 0.00 C ATOM 151 CD1 TRP A 9 -18.099 -0.980 -1.161 1.00 0.00 C ATOM 152 CD2 TRP A 9 -16.044 -0.522 -1.786 1.00 0.00 C ATOM 153 NE1 TRP A 9 -18.015 -1.170 -2.523 1.00 0.00 N ATOM 154 CE2 TRP A 9 -16.754 -0.891 -2.920 1.00 0.00 C ATOM 155 CE3 TRP A 9 -14.729 -0.180 -1.884 1.00 0.00 C ATOM 156 CZ2 TRP A 9 -16.179 -0.928 -4.170 1.00 0.00 C ATOM 157 CZ3 TRP A 9 -14.137 -0.210 -3.121 1.00 0.00 C ATOM 158 CH2 TRP A 9 -14.872 -0.585 -4.257 1.00 0.00 C ATOM 0 H TRP A 9 -17.271 -1.933 2.271 1.00 0.00 H new ATOM 0 HA TRP A 9 -15.116 -1.878 0.488 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -17.445 -0.239 1.282 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -16.100 0.724 0.701 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -18.986 -1.124 -0.562 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -18.777 -1.471 -3.130 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -14.166 0.108 -1.009 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -16.745 -1.218 -5.043 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -13.096 0.057 -3.222 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -14.385 -0.600 -5.221 1.00 0.00 H new ATOM 169 N LYS A 10 -15.083 0.297 2.913 1.00 0.00 N ATOM 170 CA LYS A 10 -14.321 1.151 3.795 1.00 0.00 C ATOM 171 C LYS A 10 -13.188 0.382 4.457 1.00 0.00 C ATOM 172 O LYS A 10 -12.044 0.821 4.448 1.00 0.00 O ATOM 173 CB LYS A 10 -15.258 1.742 4.849 1.00 0.00 C ATOM 174 CG LYS A 10 -14.544 2.416 6.000 1.00 0.00 C ATOM 175 CD LYS A 10 -15.119 1.993 7.342 1.00 0.00 C ATOM 176 CE LYS A 10 -16.032 3.063 7.918 1.00 0.00 C ATOM 177 NZ LYS A 10 -15.282 4.301 8.273 1.00 0.00 N ATOM 0 H LYS A 10 -16.092 0.373 3.042 1.00 0.00 H new ATOM 0 HA LYS A 10 -13.873 1.956 3.212 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -15.916 2.466 4.369 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -15.891 0.947 5.243 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.483 2.170 5.965 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.624 3.498 5.894 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -15.675 1.063 7.224 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -14.307 1.792 8.040 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -16.810 3.305 7.194 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.532 2.674 8.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -15.788 4.809 9.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -14.330 4.047 8.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -15.204 4.912 7.435 1.00 0.00 H new ATOM 191 N GLN A 11 -13.503 -0.773 5.023 1.00 0.00 N ATOM 192 CA GLN A 11 -12.489 -1.583 5.688 1.00 0.00 C ATOM 193 C GLN A 11 -11.582 -2.275 4.679 1.00 0.00 C ATOM 194 O GLN A 11 -10.703 -3.056 5.038 1.00 0.00 O ATOM 195 CB GLN A 11 -13.145 -2.603 6.615 1.00 0.00 C ATOM 196 CG GLN A 11 -13.754 -3.783 5.877 1.00 0.00 C ATOM 197 CD GLN A 11 -14.295 -4.875 6.801 1.00 0.00 C ATOM 198 OE1 GLN A 11 -14.911 -5.830 6.329 1.00 0.00 O ATOM 199 NE2 GLN A 11 -14.064 -4.763 8.117 1.00 0.00 N ATOM 0 H GLN A 11 -14.443 -1.169 5.037 1.00 0.00 H new ATOM 0 HA GLN A 11 -11.868 -0.918 6.288 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -12.402 -2.971 7.323 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -13.922 -2.107 7.197 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -14.563 -3.424 5.241 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -13.001 -4.217 5.219 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -13.550 -3.959 8.478 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -14.402 -5.482 8.757 1.00 0.00 H new ATOM 208 N TRP A 12 -11.806 -1.977 3.422 1.00 0.00 N ATOM 209 CA TRP A 12 -11.016 -2.535 2.340 1.00 0.00 C ATOM 210 C TRP A 12 -10.137 -1.468 1.712 1.00 0.00 C ATOM 211 O TRP A 12 -8.999 -1.741 1.359 1.00 0.00 O ATOM 212 CB TRP A 12 -11.943 -3.144 1.302 1.00 0.00 C ATOM 213 CG TRP A 12 -11.240 -3.992 0.354 1.00 0.00 C ATOM 214 CD1 TRP A 12 -11.202 -5.326 0.332 1.00 0.00 C ATOM 215 CD2 TRP A 12 -10.458 -3.537 -0.702 1.00 0.00 C ATOM 216 NE1 TRP A 12 -10.400 -5.747 -0.688 1.00 0.00 N ATOM 217 CE2 TRP A 12 -9.936 -4.649 -1.352 1.00 0.00 C ATOM 218 CE3 TRP A 12 -10.161 -2.278 -1.137 1.00 0.00 C ATOM 219 CZ2 TRP A 12 -9.107 -4.539 -2.451 1.00 0.00 C ATOM 220 CZ3 TRP A 12 -9.335 -2.133 -2.237 1.00 0.00 C ATOM 221 CH2 TRP A 12 -8.810 -3.276 -2.890 1.00 0.00 C ATOM 0 H TRP A 12 -12.541 -1.340 3.115 1.00 0.00 H new ATOM 0 HA TRP A 12 -10.364 -3.312 2.738 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -12.712 -3.729 1.806 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -12.452 -2.346 0.762 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.727 -5.974 1.018 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -10.184 -6.718 -0.916 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.563 -1.412 -0.632 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.709 -5.413 -2.944 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.089 -1.146 -2.599 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.166 -3.149 -3.747 1.00 0.00 H new ATOM 232 N LEU A 13 -10.647 -0.254 1.584 1.00 0.00 N ATOM 233 CA LEU A 13 -9.862 0.825 1.005 1.00 0.00 C ATOM 234 C LEU A 13 -9.262 1.696 2.095 1.00 0.00 C ATOM 235 O LEU A 13 -8.417 2.534 1.822 1.00 0.00 O ATOM 236 CB LEU A 13 -10.718 1.658 0.039 1.00 0.00 C ATOM 237 CG LEU A 13 -11.352 2.937 0.613 1.00 0.00 C ATOM 238 CD1 LEU A 13 -11.935 2.699 1.996 1.00 0.00 C ATOM 239 CD2 LEU A 13 -10.336 4.070 0.647 1.00 0.00 C ATOM 0 H LEU A 13 -11.591 0.008 1.870 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.042 0.388 0.436 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -10.098 1.937 -0.813 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.517 1.023 -0.343 1.00 0.00 H new ATOM 0 HG LEU A 13 -12.172 3.224 -0.046 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.374 3.624 2.370 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -12.705 1.929 1.939 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.145 2.373 2.673 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.803 4.966 1.056 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.492 3.783 1.274 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.984 4.274 -0.364 1.00 0.00 H new ATOM 251 N SER A 14 -9.684 1.485 3.333 1.00 0.00 N ATOM 252 CA SER A 14 -9.144 2.256 4.436 1.00 0.00 C ATOM 253 C SER A 14 -7.862 1.614 4.916 1.00 0.00 C ATOM 254 O SER A 14 -6.872 2.291 5.173 1.00 0.00 O ATOM 255 CB SER A 14 -10.140 2.358 5.592 1.00 0.00 C ATOM 256 OG SER A 14 -10.181 3.672 6.120 1.00 0.00 O ATOM 0 H SER A 14 -10.389 0.796 3.594 1.00 0.00 H new ATOM 0 HA SER A 14 -8.944 3.267 4.081 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.133 2.071 5.246 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.862 1.656 6.378 1.00 0.00 H new ATOM 0 HG SER A 14 -10.827 3.709 6.856 1.00 0.00 H new ATOM 262 N LEU A 15 -7.897 0.299 5.035 1.00 0.00 N ATOM 263 CA LEU A 15 -6.754 -0.457 5.471 1.00 0.00 C ATOM 264 C LEU A 15 -5.833 -0.774 4.317 1.00 0.00 C ATOM 265 O LEU A 15 -4.674 -0.369 4.303 1.00 0.00 O ATOM 266 CB LEU A 15 -7.230 -1.735 6.141 1.00 0.00 C ATOM 267 CG LEU A 15 -8.236 -1.510 7.257 1.00 0.00 C ATOM 268 CD1 LEU A 15 -7.917 -0.236 8.021 1.00 0.00 C ATOM 269 CD2 LEU A 15 -9.612 -1.432 6.654 1.00 0.00 C ATOM 0 H LEU A 15 -8.721 -0.267 4.831 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.187 0.141 6.184 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.678 -2.383 5.388 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.367 -2.264 6.545 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.188 -2.339 7.963 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.650 -0.095 8.815 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.921 -0.313 8.456 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.951 0.615 7.340 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.346 -1.271 7.443 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.652 -0.604 5.946 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.835 -2.364 6.136 1.00 0.00 H new ATOM 281 N ARG A 16 -6.349 -1.495 3.344 1.00 0.00 N ATOM 282 CA ARG A 16 -5.549 -1.867 2.185 1.00 0.00 C ATOM 283 C ARG A 16 -4.832 -0.677 1.577 1.00 0.00 C ATOM 284 O ARG A 16 -3.816 -0.830 0.904 1.00 0.00 O ATOM 285 CB ARG A 16 -6.423 -2.547 1.153 1.00 0.00 C ATOM 286 CG ARG A 16 -6.507 -4.037 1.381 1.00 0.00 C ATOM 287 CD ARG A 16 -7.898 -4.573 1.104 1.00 0.00 C ATOM 288 NE ARG A 16 -7.863 -5.772 0.268 1.00 0.00 N ATOM 289 CZ ARG A 16 -7.918 -7.016 0.742 1.00 0.00 C ATOM 290 NH1 ARG A 16 -8.001 -7.240 2.047 1.00 0.00 N ATOM 291 NH2 ARG A 16 -7.883 -8.044 -0.097 1.00 0.00 N ATOM 0 H ARG A 16 -7.310 -1.835 3.327 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.780 -2.562 2.523 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.424 -2.118 1.186 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -6.026 -2.354 0.157 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.788 -4.544 0.738 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -6.229 -4.263 2.410 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.393 -4.802 2.047 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.492 -3.804 0.611 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.792 -5.648 -0.742 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -8.023 -6.456 2.699 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.043 -8.197 2.399 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.814 -7.880 -1.101 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.925 -8.998 0.263 1.00 0.00 H new ATOM 305 N ASN A 17 -5.374 0.497 1.824 1.00 0.00 N ATOM 306 CA ASN A 17 -4.815 1.735 1.322 1.00 0.00 C ATOM 307 C ASN A 17 -3.461 2.036 1.970 1.00 0.00 C ATOM 308 O ASN A 17 -2.415 1.790 1.372 1.00 0.00 O ATOM 309 CB ASN A 17 -5.800 2.855 1.591 1.00 0.00 C ATOM 310 CG ASN A 17 -6.480 3.354 0.342 1.00 0.00 C ATOM 311 OD1 ASN A 17 -6.300 2.805 -0.745 1.00 0.00 O ATOM 312 ND2 ASN A 17 -7.270 4.402 0.496 1.00 0.00 N ATOM 0 H ASN A 17 -6.219 0.620 2.382 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.643 1.644 0.249 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.556 2.506 2.295 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.278 3.684 2.069 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.763 4.791 -0.307 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.386 4.822 1.418 1.00 0.00 H new ATOM 319 N PRO A 18 -3.441 2.578 3.205 1.00 0.00 N ATOM 320 CA PRO A 18 -2.210 2.894 3.889 1.00 0.00 C ATOM 321 C PRO A 18 -1.277 1.708 3.955 1.00 0.00 C ATOM 322 O PRO A 18 -0.076 1.849 4.178 1.00 0.00 O ATOM 323 CB PRO A 18 -2.640 3.300 5.297 1.00 0.00 C ATOM 324 CG PRO A 18 -4.028 2.810 5.407 1.00 0.00 C ATOM 325 CD PRO A 18 -4.581 2.931 4.028 1.00 0.00 C ATOM 0 HA PRO A 18 -1.661 3.678 3.367 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.998 2.851 6.055 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.587 4.380 5.434 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.057 1.778 5.757 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.603 3.404 6.118 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.423 2.257 3.867 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.936 3.940 3.819 1.00 0.00 H new ATOM 333 N ILE A 19 -1.853 0.533 3.779 1.00 0.00 N ATOM 334 CA ILE A 19 -1.082 -0.697 3.841 1.00 0.00 C ATOM 335 C ILE A 19 -0.208 -0.875 2.615 1.00 0.00 C ATOM 336 O ILE A 19 0.933 -1.297 2.725 1.00 0.00 O ATOM 337 CB ILE A 19 -1.997 -1.926 4.030 1.00 0.00 C ATOM 338 CG1 ILE A 19 -2.676 -1.842 5.400 1.00 0.00 C ATOM 339 CG2 ILE A 19 -1.208 -3.228 3.891 1.00 0.00 C ATOM 340 CD1 ILE A 19 -3.374 -3.117 5.828 1.00 0.00 C ATOM 0 H ILE A 19 -2.847 0.403 3.593 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.430 -0.617 4.711 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.759 -1.925 3.250 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.927 -1.582 6.148 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.404 -1.031 5.383 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.878 -4.076 4.029 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.760 -3.278 2.899 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.423 -3.260 4.646 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.828 -2.972 6.808 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.148 -3.369 5.103 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.649 -3.929 5.881 1.00 0.00 H new ATOM 352 N LEU A 20 -0.731 -0.501 1.468 1.00 0.00 N ATOM 353 CA LEU A 20 0.021 -0.594 0.220 1.00 0.00 C ATOM 354 C LEU A 20 1.119 0.424 0.267 1.00 0.00 C ATOM 355 O LEU A 20 2.265 0.166 -0.101 1.00 0.00 O ATOM 356 CB LEU A 20 -0.871 -0.382 -1.004 1.00 0.00 C ATOM 357 CG LEU A 20 -1.389 1.041 -1.222 1.00 0.00 C ATOM 358 CD1 LEU A 20 -0.949 1.584 -2.575 1.00 0.00 C ATOM 359 CD2 LEU A 20 -2.896 1.059 -1.106 1.00 0.00 C ATOM 0 H LEU A 20 -1.675 -0.128 1.366 1.00 0.00 H new ATOM 0 HA LEU A 20 0.437 -1.597 0.122 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.314 -0.684 -1.891 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.728 -1.050 -0.924 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.964 1.686 -0.453 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.332 2.597 -2.703 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.140 1.598 -2.625 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.340 0.946 -3.368 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.261 2.074 -1.262 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.327 0.399 -1.859 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.189 0.717 -0.113 1.00 0.00 H new ATOM 371 N VAL A 21 0.761 1.567 0.813 1.00 0.00 N ATOM 372 CA VAL A 21 1.673 2.632 1.024 1.00 0.00 C ATOM 373 C VAL A 21 2.791 2.136 1.903 1.00 0.00 C ATOM 374 O VAL A 21 3.971 2.246 1.586 1.00 0.00 O ATOM 375 CB VAL A 21 0.959 3.708 1.796 1.00 0.00 C ATOM 376 CG1 VAL A 21 1.956 4.495 2.600 1.00 0.00 C ATOM 377 CG2 VAL A 21 0.119 4.564 0.874 1.00 0.00 C ATOM 0 H VAL A 21 -0.190 1.769 1.122 1.00 0.00 H new ATOM 0 HA VAL A 21 2.051 3.000 0.070 1.00 0.00 H new ATOM 0 HB VAL A 21 0.260 3.259 2.501 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.438 5.274 3.159 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.469 3.830 3.295 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.684 4.952 1.930 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.388 5.335 1.454 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.761 5.034 0.129 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.622 3.941 0.374 1.00 0.00 H new ATOM 387 N PHE A 22 2.357 1.562 3.023 1.00 0.00 N ATOM 388 CA PHE A 22 3.234 1.010 4.011 1.00 0.00 C ATOM 389 C PHE A 22 4.208 0.070 3.342 1.00 0.00 C ATOM 390 O PHE A 22 5.345 -0.078 3.774 1.00 0.00 O ATOM 391 CB PHE A 22 2.377 0.300 5.029 1.00 0.00 C ATOM 392 CG PHE A 22 2.916 -1.002 5.382 1.00 0.00 C ATOM 393 CD1 PHE A 22 4.094 -1.086 6.056 1.00 0.00 C ATOM 394 CD2 PHE A 22 2.259 -2.124 4.998 1.00 0.00 C ATOM 395 CE1 PHE A 22 4.630 -2.305 6.357 1.00 0.00 C ATOM 396 CE2 PHE A 22 2.767 -3.360 5.290 1.00 0.00 C ATOM 397 CZ PHE A 22 3.964 -3.457 5.975 1.00 0.00 C ATOM 0 H PHE A 22 1.368 1.474 3.258 1.00 0.00 H new ATOM 0 HA PHE A 22 3.819 1.782 4.511 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.296 0.914 5.926 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.369 0.180 4.633 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.608 -0.184 6.355 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.328 -2.041 4.458 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.567 -2.370 6.890 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.238 -4.252 4.988 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.377 -4.426 6.211 1.00 0.00 H new ATOM 407 N LEU A 23 3.760 -0.531 2.256 1.00 0.00 N ATOM 408 CA LEU A 23 4.650 -1.434 1.498 1.00 0.00 C ATOM 409 C LEU A 23 5.504 -0.626 0.554 1.00 0.00 C ATOM 410 O LEU A 23 6.661 -0.949 0.287 1.00 0.00 O ATOM 411 CB LEU A 23 3.881 -2.457 0.678 1.00 0.00 C ATOM 412 CG LEU A 23 3.173 -3.541 1.472 1.00 0.00 C ATOM 413 CD1 LEU A 23 1.704 -3.217 1.519 1.00 0.00 C ATOM 414 CD2 LEU A 23 3.407 -4.909 0.852 1.00 0.00 C ATOM 0 H LEU A 23 2.819 -0.426 1.876 1.00 0.00 H new ATOM 0 HA LEU A 23 5.258 -1.966 2.230 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.140 -1.930 0.077 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.574 -2.934 -0.015 1.00 0.00 H new ATOM 0 HG LEU A 23 3.574 -3.574 2.485 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.180 -3.986 2.086 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.560 -2.250 2.000 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.307 -3.180 0.505 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.890 -5.668 1.439 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.024 -4.916 -0.169 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.475 -5.125 0.840 1.00 0.00 H new ATOM 426 N LYS A 24 4.905 0.429 0.059 1.00 0.00 N ATOM 427 CA LYS A 24 5.544 1.324 -0.861 1.00 0.00 C ATOM 428 C LYS A 24 6.712 2.012 -0.196 1.00 0.00 C ATOM 429 O LYS A 24 7.793 2.136 -0.768 1.00 0.00 O ATOM 430 CB LYS A 24 4.499 2.322 -1.332 1.00 0.00 C ATOM 431 CG LYS A 24 4.201 2.189 -2.795 1.00 0.00 C ATOM 432 CD LYS A 24 2.844 1.546 -3.012 1.00 0.00 C ATOM 433 CE LYS A 24 1.826 2.541 -3.550 1.00 0.00 C ATOM 434 NZ LYS A 24 2.411 3.438 -4.586 1.00 0.00 N ATOM 0 H LYS A 24 3.946 0.690 0.290 1.00 0.00 H new ATOM 0 HA LYS A 24 5.943 0.782 -1.718 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.581 2.179 -0.762 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.848 3.334 -1.125 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.222 3.172 -3.266 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.974 1.589 -3.275 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.943 0.715 -3.710 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.484 1.131 -2.071 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.981 2.000 -3.975 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.438 3.142 -2.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.674 3.705 -5.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.788 4.294 -4.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.179 2.942 -5.081 1.00 0.00 H new ATOM 448 N THR A 25 6.475 2.424 1.028 1.00 0.00 N ATOM 449 CA THR A 25 7.474 3.083 1.836 1.00 0.00 C ATOM 450 C THR A 25 8.568 2.101 2.206 1.00 0.00 C ATOM 451 O THR A 25 9.751 2.420 2.147 1.00 0.00 O ATOM 452 CB THR A 25 6.829 3.642 3.098 1.00 0.00 C ATOM 453 OG1 THR A 25 7.814 4.055 4.028 1.00 0.00 O ATOM 454 CG2 THR A 25 5.928 2.641 3.791 1.00 0.00 C ATOM 0 H THR A 25 5.575 2.310 1.495 1.00 0.00 H new ATOM 0 HA THR A 25 7.911 3.903 1.266 1.00 0.00 H new ATOM 0 HB THR A 25 6.226 4.489 2.769 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.378 4.412 4.830 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.497 3.096 4.683 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.128 2.342 3.114 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.510 1.764 4.076 1.00 0.00 H new ATOM 462 N ARG A 26 8.173 0.888 2.570 1.00 0.00 N ATOM 463 CA ARG A 26 9.144 -0.132 2.916 1.00 0.00 C ATOM 464 C ARG A 26 10.063 -0.364 1.735 1.00 0.00 C ATOM 465 O ARG A 26 11.274 -0.504 1.881 1.00 0.00 O ATOM 466 CB ARG A 26 8.420 -1.422 3.271 1.00 0.00 C ATOM 467 CG ARG A 26 7.741 -1.396 4.632 1.00 0.00 C ATOM 468 CD ARG A 26 8.609 -0.736 5.690 1.00 0.00 C ATOM 469 NE ARG A 26 8.052 -0.891 7.033 1.00 0.00 N ATOM 470 CZ ARG A 26 8.766 -0.771 8.151 1.00 0.00 C ATOM 471 NH1 ARG A 26 10.062 -0.492 8.094 1.00 0.00 N ATOM 472 NH2 ARG A 26 8.180 -0.929 9.331 1.00 0.00 N ATOM 0 H ARG A 26 7.199 0.592 2.632 1.00 0.00 H new ATOM 0 HA ARG A 26 9.733 0.193 3.774 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.671 -1.628 2.507 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.134 -2.245 3.248 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.795 -0.861 4.555 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.507 -2.415 4.940 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.609 -1.169 5.660 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.715 0.325 5.462 1.00 0.00 H new ATOM 0 HE ARG A 26 7.058 -1.104 7.119 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.518 -0.368 7.190 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.603 -0.402 8.954 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.184 -1.142 9.381 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.726 -0.837 10.188 1.00 0.00 H new ATOM 486 N VAL A 27 9.453 -0.376 0.564 1.00 0.00 N ATOM 487 CA VAL A 27 10.141 -0.565 -0.692 1.00 0.00 C ATOM 488 C VAL A 27 10.852 0.723 -1.122 1.00 0.00 C ATOM 489 O VAL A 27 11.776 0.704 -1.932 1.00 0.00 O ATOM 490 CB VAL A 27 9.101 -0.957 -1.747 1.00 0.00 C ATOM 491 CG1 VAL A 27 9.463 -0.417 -3.110 1.00 0.00 C ATOM 492 CG2 VAL A 27 8.905 -2.463 -1.776 1.00 0.00 C ATOM 0 H VAL A 27 8.446 -0.252 0.462 1.00 0.00 H new ATOM 0 HA VAL A 27 10.895 -1.345 -0.584 1.00 0.00 H new ATOM 0 HB VAL A 27 8.151 -0.502 -1.466 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.703 -0.715 -3.833 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.517 0.671 -3.068 1.00 0.00 H new ATOM 0 HG13 VAL A 27 10.430 -0.817 -3.415 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.163 -2.719 -2.532 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.851 -2.948 -2.017 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.561 -2.804 -0.800 1.00 0.00 H new ATOM 502 N LEU A 28 10.405 1.832 -0.554 1.00 0.00 N ATOM 503 CA LEU A 28 10.953 3.135 -0.820 1.00 0.00 C ATOM 504 C LEU A 28 12.214 3.273 -0.011 1.00 0.00 C ATOM 505 O LEU A 28 13.278 3.614 -0.520 1.00 0.00 O ATOM 506 CB LEU A 28 9.898 4.192 -0.446 1.00 0.00 C ATOM 507 CG LEU A 28 10.112 4.959 0.864 1.00 0.00 C ATOM 508 CD1 LEU A 28 11.438 5.702 0.863 1.00 0.00 C ATOM 509 CD2 LEU A 28 8.965 5.930 1.109 1.00 0.00 C ATOM 0 H LEU A 28 9.636 1.842 0.116 1.00 0.00 H new ATOM 0 HA LEU A 28 11.202 3.274 -1.872 1.00 0.00 H new ATOM 0 HB2 LEU A 28 9.843 4.917 -1.258 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.928 3.698 -0.394 1.00 0.00 H new ATOM 0 HG LEU A 28 10.136 4.229 1.673 1.00 0.00 H new ATOM 0 HD11 LEU A 28 11.557 6.235 1.806 1.00 0.00 H new ATOM 0 HD12 LEU A 28 12.254 4.990 0.743 1.00 0.00 H new ATOM 0 HD13 LEU A 28 11.455 6.415 0.039 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.135 6.465 2.043 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.910 6.644 0.287 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.028 5.377 1.172 1.00 0.00 H new ATOM 521 N LYS A 29 12.070 2.946 1.256 1.00 0.00 N ATOM 522 CA LYS A 29 13.170 2.967 2.192 1.00 0.00 C ATOM 523 C LYS A 29 14.144 1.873 1.828 1.00 0.00 C ATOM 524 O LYS A 29 15.327 1.941 2.148 1.00 0.00 O ATOM 525 CB LYS A 29 12.670 2.797 3.630 1.00 0.00 C ATOM 526 CG LYS A 29 12.134 1.408 3.931 1.00 0.00 C ATOM 527 CD LYS A 29 11.667 1.290 5.372 1.00 0.00 C ATOM 528 CE LYS A 29 10.403 2.099 5.616 1.00 0.00 C ATOM 529 NZ LYS A 29 10.698 3.537 5.864 1.00 0.00 N ATOM 0 H LYS A 29 11.182 2.657 1.666 1.00 0.00 H new ATOM 0 HA LYS A 29 13.673 3.933 2.136 1.00 0.00 H new ATOM 0 HB2 LYS A 29 13.486 3.018 4.317 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.885 3.529 3.821 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.305 1.184 3.260 1.00 0.00 H new ATOM 0 HG3 LYS A 29 12.910 0.668 3.738 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.482 0.243 5.611 1.00 0.00 H new ATOM 0 HD3 LYS A 29 12.456 1.635 6.041 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.743 2.008 4.753 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.868 1.686 6.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.232 3.840 6.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.726 3.670 5.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.343 4.106 5.070 1.00 0.00 H new ATOM 543 N ARG A 30 13.640 0.899 1.086 1.00 0.00 N ATOM 544 CA ARG A 30 14.451 -0.180 0.597 1.00 0.00 C ATOM 545 C ARG A 30 15.205 0.365 -0.586 1.00 0.00 C ATOM 546 O ARG A 30 16.356 0.035 -0.830 1.00 0.00 O ATOM 547 CB ARG A 30 13.567 -1.368 0.198 1.00 0.00 C ATOM 548 CG ARG A 30 13.238 -1.458 -1.285 1.00 0.00 C ATOM 549 CD ARG A 30 13.649 -2.802 -1.869 1.00 0.00 C ATOM 550 NE ARG A 30 14.040 -2.694 -3.274 1.00 0.00 N ATOM 551 CZ ARG A 30 13.179 -2.713 -4.289 1.00 0.00 C ATOM 552 NH1 ARG A 30 11.876 -2.822 -4.061 1.00 0.00 N ATOM 553 NH2 ARG A 30 13.621 -2.620 -5.535 1.00 0.00 N ATOM 0 H ARG A 30 12.659 0.844 0.812 1.00 0.00 H new ATOM 0 HA ARG A 30 15.141 -0.545 1.357 1.00 0.00 H new ATOM 0 HB2 ARG A 30 14.065 -2.289 0.500 1.00 0.00 H new ATOM 0 HB3 ARG A 30 12.634 -1.311 0.759 1.00 0.00 H new ATOM 0 HG2 ARG A 30 12.168 -1.309 -1.431 1.00 0.00 H new ATOM 0 HG3 ARG A 30 13.747 -0.657 -1.821 1.00 0.00 H new ATOM 0 HD2 ARG A 30 14.480 -3.209 -1.292 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.822 -3.506 -1.776 1.00 0.00 H new ATOM 0 HE ARG A 30 15.032 -2.598 -3.489 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.530 -2.892 -3.104 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.221 -2.836 -4.843 1.00 0.00 H new ATOM 0 HH21 ARG A 30 14.621 -2.534 -5.716 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.961 -2.635 -6.313 1.00 0.00 H new ATOM 567 N TRP A 31 14.502 1.249 -1.280 1.00 0.00 N ATOM 568 CA TRP A 31 14.982 1.943 -2.413 1.00 0.00 C ATOM 569 C TRP A 31 16.055 2.900 -1.961 1.00 0.00 C ATOM 570 O TRP A 31 17.123 2.976 -2.558 1.00 0.00 O ATOM 571 CB TRP A 31 13.808 2.661 -3.017 1.00 0.00 C ATOM 572 CG TRP A 31 13.623 2.273 -4.392 1.00 0.00 C ATOM 573 CD1 TRP A 31 12.816 1.339 -4.851 1.00 0.00 C ATOM 574 CD2 TRP A 31 14.318 2.791 -5.461 1.00 0.00 C ATOM 575 NE1 TRP A 31 12.940 1.242 -6.206 1.00 0.00 N ATOM 576 CE2 TRP A 31 13.878 2.150 -6.607 1.00 0.00 C ATOM 577 CE3 TRP A 31 15.264 3.752 -5.519 1.00 0.00 C ATOM 578 CZ2 TRP A 31 14.377 2.455 -7.851 1.00 0.00 C ATOM 579 CZ3 TRP A 31 15.793 4.088 -6.752 1.00 0.00 C ATOM 580 CH2 TRP A 31 15.342 3.435 -7.917 1.00 0.00 C ATOM 0 H TRP A 31 13.542 1.496 -1.038 1.00 0.00 H new ATOM 0 HA TRP A 31 15.418 1.280 -3.160 1.00 0.00 H new ATOM 0 HB2 TRP A 31 12.906 2.437 -2.447 1.00 0.00 H new ATOM 0 HB3 TRP A 31 13.964 3.738 -2.956 1.00 0.00 H new ATOM 0 HD1 TRP A 31 12.154 0.739 -4.244 1.00 0.00 H new ATOM 0 HE1 TRP A 31 12.424 0.604 -6.812 1.00 0.00 H new ATOM 0 HE3 TRP A 31 15.601 4.248 -4.621 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 14.027 1.948 -8.738 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 16.553 4.852 -6.822 1.00 0.00 H new ATOM 0 HH2 TRP A 31 15.759 3.707 -8.875 1.00 0.00 H new ATOM 591 N ARG A 32 15.786 3.586 -0.847 1.00 0.00 N ATOM 592 CA ARG A 32 16.749 4.485 -0.263 1.00 0.00 C ATOM 593 C ARG A 32 17.979 3.691 0.110 1.00 0.00 C ATOM 594 O ARG A 32 19.112 4.051 -0.192 1.00 0.00 O ATOM 595 CB ARG A 32 16.130 5.040 0.980 1.00 0.00 C ATOM 596 CG ARG A 32 14.926 5.907 0.700 1.00 0.00 C ATOM 597 CD ARG A 32 14.302 6.394 1.984 1.00 0.00 C ATOM 598 NE ARG A 32 13.428 7.546 1.773 1.00 0.00 N ATOM 599 CZ ARG A 32 12.825 8.209 2.756 1.00 0.00 C ATOM 600 NH1 ARG A 32 12.997 7.839 4.019 1.00 0.00 N ATOM 601 NH2 ARG A 32 12.047 9.246 2.477 1.00 0.00 N ATOM 0 H ARG A 32 14.903 3.526 -0.340 1.00 0.00 H new ATOM 0 HA ARG A 32 17.024 5.283 -0.953 1.00 0.00 H new ATOM 0 HB2 ARG A 32 15.835 4.217 1.632 1.00 0.00 H new ATOM 0 HB3 ARG A 32 16.874 5.624 1.521 1.00 0.00 H new ATOM 0 HG2 ARG A 32 15.221 6.760 0.088 1.00 0.00 H new ATOM 0 HG3 ARG A 32 14.192 5.342 0.126 1.00 0.00 H new ATOM 0 HD2 ARG A 32 13.730 5.585 2.437 1.00 0.00 H new ATOM 0 HD3 ARG A 32 15.089 6.662 2.689 1.00 0.00 H new ATOM 0 HE ARG A 32 13.271 7.860 0.815 1.00 0.00 H new ATOM 0 HH11 ARG A 32 13.594 7.042 4.240 1.00 0.00 H new ATOM 0 HH12 ARG A 32 12.532 8.351 4.768 1.00 0.00 H new ATOM 0 HH21 ARG A 32 11.911 9.535 1.508 1.00 0.00 H new ATOM 0 HH22 ARG A 32 11.585 9.754 3.231 1.00 0.00 H new ATOM 615 N LEU A 33 17.688 2.583 0.761 1.00 0.00 N ATOM 616 CA LEU A 33 18.641 1.623 1.222 1.00 0.00 C ATOM 617 C LEU A 33 19.374 1.011 0.068 1.00 0.00 C ATOM 618 O LEU A 33 20.582 0.781 0.100 1.00 0.00 O ATOM 619 CB LEU A 33 17.811 0.565 1.910 1.00 0.00 C ATOM 620 CG LEU A 33 17.450 0.860 3.350 1.00 0.00 C ATOM 621 CD1 LEU A 33 18.155 -0.090 4.305 1.00 0.00 C ATOM 622 CD2 LEU A 33 17.755 2.308 3.684 1.00 0.00 C ATOM 0 H LEU A 33 16.728 2.325 0.989 1.00 0.00 H new ATOM 0 HA LEU A 33 19.388 2.072 1.877 1.00 0.00 H new ATOM 0 HB2 LEU A 33 16.890 0.424 1.344 1.00 0.00 H new ATOM 0 HB3 LEU A 33 18.355 -0.379 1.875 1.00 0.00 H new ATOM 0 HG LEU A 33 16.379 0.700 3.472 1.00 0.00 H new ATOM 0 HD11 LEU A 33 17.874 0.150 5.330 1.00 0.00 H new ATOM 0 HD12 LEU A 33 17.864 -1.116 4.079 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.234 0.014 4.191 1.00 0.00 H new ATOM 0 HD21 LEU A 33 17.490 2.505 4.723 1.00 0.00 H new ATOM 0 HD22 LEU A 33 18.818 2.499 3.538 1.00 0.00 H new ATOM 0 HD23 LEU A 33 17.176 2.962 3.032 1.00 0.00 H new ATOM 634 N PHE A 34 18.602 0.773 -0.953 1.00 0.00 N ATOM 635 CA PHE A 34 19.098 0.192 -2.179 1.00 0.00 C ATOM 636 C PHE A 34 19.863 1.225 -2.942 1.00 0.00 C ATOM 637 O PHE A 34 20.704 0.926 -3.789 1.00 0.00 O ATOM 638 CB PHE A 34 17.944 -0.336 -2.987 1.00 0.00 C ATOM 639 CG PHE A 34 17.812 -1.787 -2.831 1.00 0.00 C ATOM 640 CD1 PHE A 34 18.060 -2.337 -1.605 1.00 0.00 C ATOM 641 CD2 PHE A 34 17.477 -2.593 -3.888 1.00 0.00 C ATOM 642 CE1 PHE A 34 17.978 -3.686 -1.416 1.00 0.00 C ATOM 643 CE2 PHE A 34 17.386 -3.951 -3.718 1.00 0.00 C ATOM 644 CZ PHE A 34 17.639 -4.508 -2.476 1.00 0.00 C ATOM 0 H PHE A 34 17.602 0.976 -0.964 1.00 0.00 H new ATOM 0 HA PHE A 34 19.768 -0.639 -1.957 1.00 0.00 H new ATOM 0 HB2 PHE A 34 17.022 0.152 -2.672 1.00 0.00 H new ATOM 0 HB3 PHE A 34 18.091 -0.092 -4.039 1.00 0.00 H new ATOM 0 HD1 PHE A 34 18.324 -1.697 -0.776 1.00 0.00 H new ATOM 0 HD2 PHE A 34 17.284 -2.158 -4.857 1.00 0.00 H new ATOM 0 HE1 PHE A 34 18.177 -4.110 -0.443 1.00 0.00 H new ATOM 0 HE2 PHE A 34 17.118 -4.584 -4.551 1.00 0.00 H new ATOM 0 HZ PHE A 34 17.572 -5.577 -2.336 1.00 0.00 H new ATOM 654 N SER A 35 19.561 2.450 -2.598 1.00 0.00 N ATOM 655 CA SER A 35 20.231 3.594 -3.229 1.00 0.00 C ATOM 656 C SER A 35 21.389 4.095 -2.372 1.00 0.00 C ATOM 657 O SER A 35 22.337 4.690 -2.886 1.00 0.00 O ATOM 658 CB SER A 35 19.264 4.748 -3.514 1.00 0.00 C ATOM 659 OG SER A 35 19.331 5.140 -4.874 1.00 0.00 O ATOM 0 H SER A 35 18.865 2.696 -1.894 1.00 0.00 H new ATOM 0 HA SER A 35 20.619 3.236 -4.182 1.00 0.00 H new ATOM 0 HB2 SER A 35 18.246 4.444 -3.269 1.00 0.00 H new ATOM 0 HB3 SER A 35 19.506 5.597 -2.874 1.00 0.00 H new ATOM 0 HG SER A 35 18.704 5.876 -5.033 1.00 0.00 H new ATOM 665 N LYS A 36 21.313 3.862 -1.065 1.00 0.00 N ATOM 666 CA LYS A 36 22.366 4.306 -0.157 1.00 0.00 C ATOM 667 C LYS A 36 23.512 3.305 -0.105 1.00 0.00 C ATOM 668 O LYS A 36 24.653 3.661 0.190 1.00 0.00 O ATOM 669 CB LYS A 36 21.789 4.565 1.244 1.00 0.00 C ATOM 670 CG LYS A 36 21.924 3.406 2.225 1.00 0.00 C ATOM 671 CD LYS A 36 21.594 3.838 3.648 1.00 0.00 C ATOM 672 CE LYS A 36 20.216 4.478 3.736 1.00 0.00 C ATOM 673 NZ LYS A 36 20.281 5.961 3.614 1.00 0.00 N ATOM 0 H LYS A 36 20.540 3.373 -0.614 1.00 0.00 H new ATOM 0 HA LYS A 36 22.772 5.243 -0.539 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.284 5.439 1.668 1.00 0.00 H new ATOM 0 HB3 LYS A 36 20.733 4.815 1.144 1.00 0.00 H new ATOM 0 HG2 LYS A 36 21.259 2.596 1.926 1.00 0.00 H new ATOM 0 HG3 LYS A 36 22.940 3.014 2.189 1.00 0.00 H new ATOM 0 HD2 LYS A 36 21.637 2.973 4.310 1.00 0.00 H new ATOM 0 HD3 LYS A 36 22.347 4.545 3.998 1.00 0.00 H new ATOM 0 HE2 LYS A 36 19.579 4.077 2.948 1.00 0.00 H new ATOM 0 HE3 LYS A 36 19.753 4.212 4.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 20.005 6.396 4.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 21.252 6.247 3.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 19.632 6.277 2.865 1.00 0.00 H new ATOM 687 N HIS A 37 23.195 2.058 -0.395 1.00 0.00 N ATOM 688 CA HIS A 37 24.184 0.991 -0.387 1.00 0.00 C ATOM 689 C HIS A 37 25.064 1.048 -1.631 1.00 0.00 C ATOM 690 O HIS A 37 26.291 1.013 -1.539 1.00 0.00 O ATOM 691 CB HIS A 37 23.485 -0.365 -0.296 1.00 0.00 C ATOM 692 CG HIS A 37 23.697 -1.058 1.012 1.00 0.00 C ATOM 693 ND1 HIS A 37 24.381 -2.249 1.135 1.00 0.00 N ATOM 694 CD2 HIS A 37 23.312 -0.716 2.264 1.00 0.00 C ATOM 695 CE1 HIS A 37 24.406 -2.610 2.406 1.00 0.00 C ATOM 696 NE2 HIS A 37 23.767 -1.696 3.112 1.00 0.00 N ATOM 0 H HIS A 37 22.253 1.755 -0.641 1.00 0.00 H new ATOM 0 HA HIS A 37 24.825 1.124 0.485 1.00 0.00 H new ATOM 0 HB2 HIS A 37 22.416 -0.225 -0.455 1.00 0.00 H new ATOM 0 HB3 HIS A 37 23.846 -1.006 -1.101 1.00 0.00 H new ATOM 0 HD2 HIS A 37 22.751 0.164 2.544 1.00 0.00 H new ATOM 0 HE1 HIS A 37 24.871 -3.502 2.800 1.00 0.00 H new ATOM 0 HE2 HIS A 37 23.633 -1.714 4.123 1.00 0.00 H new ATOM 705 N GLU A 38 24.429 1.133 -2.793 1.00 0.00 N ATOM 706 CA GLU A 38 25.146 1.190 -4.053 1.00 0.00 C ATOM 707 C GLU A 38 25.366 2.636 -4.490 1.00 0.00 C ATOM 708 O GLU A 38 26.134 2.851 -5.452 1.00 0.00 O ATOM 709 CB GLU A 38 24.367 0.431 -5.125 1.00 0.00 C ATOM 710 CG GLU A 38 24.764 -1.030 -5.244 1.00 0.00 C ATOM 711 CD GLU A 38 23.703 -1.868 -5.929 1.00 0.00 C ATOM 712 OE1 GLU A 38 23.154 -1.409 -6.953 1.00 0.00 O ATOM 713 OE2 GLU A 38 23.420 -2.982 -5.442 1.00 0.00 O ATOM 714 OXT GLU A 38 24.768 3.540 -3.870 1.00 0.00 O ATOM 0 H GLU A 38 23.414 1.164 -2.885 1.00 0.00 H new ATOM 0 HA GLU A 38 26.122 0.724 -3.917 1.00 0.00 H new ATOM 0 HB2 GLU A 38 23.302 0.493 -4.901 1.00 0.00 H new ATOM 0 HB3 GLU A 38 24.519 0.920 -6.087 1.00 0.00 H new ATOM 0 HG2 GLU A 38 25.697 -1.105 -5.802 1.00 0.00 H new ATOM 0 HG3 GLU A 38 24.954 -1.433 -4.249 1.00 0.00 H new TER 721 GLU A 38