USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 297 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 4 SER OG : rot 180:sc= -0.624 USER MOD Single : A 5 GLN : amide:sc= -2.34! C(o=-2.3!,f=-4!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0574 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -159:sc= 0.572 (180deg=-0.377!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 142:sc= -12.3! (180deg=-17.2!) USER MOD Single : A 23 ASN : amide:sc= -0.436 K(o=-0.44,f=-3!) USER MOD Single : A 24 GLN : amide:sc= -0.293 K(o=-0.29,f=-3.3!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -22.647 9.350 1.024 1.00 0.00 N ATOM 2 CA PRO A 1 -21.543 8.459 1.309 1.00 0.00 C ATOM 3 C PRO A 1 -20.498 9.190 2.141 1.00 0.00 C ATOM 4 O PRO A 1 -20.603 10.396 2.352 1.00 0.00 O ATOM 5 CB PRO A 1 -20.984 8.077 -0.059 1.00 0.00 C ATOM 6 CG PRO A 1 -21.291 9.312 -0.907 1.00 0.00 C ATOM 7 CD PRO A 1 -22.645 9.762 -0.363 1.00 0.00 C ATOM 0 H2 PRO A 1 -22.588 10.172 1.625 1.00 0.00 H new ATOM 0 H3 PRO A 1 -23.528 8.884 1.242 1.00 0.00 H new ATOM 0 HA PRO A 1 -21.844 7.579 1.878 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -19.914 7.872 -0.016 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -21.464 7.183 -0.457 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -20.530 10.084 -0.789 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -21.340 9.072 -1.969 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -22.768 10.841 -0.454 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -23.465 9.300 -0.913 1.00 0.00 H new ATOM 15 N PRO A 2 -19.489 8.456 2.614 1.00 0.00 N ATOM 16 CA PRO A 2 -18.408 8.979 3.422 1.00 0.00 C ATOM 17 C PRO A 2 -17.483 9.819 2.553 1.00 0.00 C ATOM 18 O PRO A 2 -16.443 10.281 3.017 1.00 0.00 O ATOM 19 CB PRO A 2 -17.686 7.744 3.957 1.00 0.00 C ATOM 20 CG PRO A 2 -17.918 6.713 2.854 1.00 0.00 C ATOM 21 CD PRO A 2 -19.335 7.036 2.385 1.00 0.00 C ATOM 0 HA PRO A 2 -18.755 9.621 4.232 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -16.625 7.933 4.117 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -18.099 7.416 4.911 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -17.192 6.813 2.047 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -17.839 5.693 3.230 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -19.468 6.789 1.332 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -20.076 6.463 2.943 1.00 0.00 H new ATOM 29 N LEU A 3 -17.863 10.015 1.288 1.00 0.00 N ATOM 30 CA LEU A 3 -17.067 10.795 0.362 1.00 0.00 C ATOM 31 C LEU A 3 -15.851 9.992 -0.077 1.00 0.00 C ATOM 32 O LEU A 3 -15.020 10.485 -0.838 1.00 0.00 O ATOM 33 CB LEU A 3 -16.641 12.098 1.031 1.00 0.00 C ATOM 34 CG LEU A 3 -17.320 13.273 0.334 1.00 0.00 C ATOM 35 CD1 LEU A 3 -18.583 13.658 1.099 1.00 0.00 C ATOM 36 CD2 LEU A 3 -16.365 14.463 0.296 1.00 0.00 C ATOM 0 H LEU A 3 -18.723 9.639 0.889 1.00 0.00 H new ATOM 0 HA LEU A 3 -17.659 11.032 -0.522 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -16.911 12.082 2.087 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -15.558 12.208 0.981 1.00 0.00 H new ATOM 0 HG LEU A 3 -17.585 12.987 -0.684 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -19.068 14.498 0.601 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -19.265 12.808 1.126 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -18.319 13.943 2.117 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -16.850 15.303 -0.202 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -16.099 14.749 1.314 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.463 14.188 -0.251 1.00 0.00 H new ATOM 48 N SER A 4 -15.747 8.751 0.403 1.00 0.00 N ATOM 49 CA SER A 4 -14.636 7.888 0.057 1.00 0.00 C ATOM 50 C SER A 4 -15.112 6.778 -0.869 1.00 0.00 C ATOM 51 O SER A 4 -16.000 6.991 -1.692 1.00 0.00 O ATOM 52 CB SER A 4 -14.029 7.306 1.331 1.00 0.00 C ATOM 53 OG SER A 4 -14.916 6.360 1.884 1.00 0.00 O ATOM 0 H SER A 4 -16.427 8.328 1.035 1.00 0.00 H new ATOM 0 HA SER A 4 -13.872 8.465 -0.464 1.00 0.00 H new ATOM 0 HB2 SER A 4 -13.071 6.836 1.108 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.834 8.102 2.050 1.00 0.00 H new ATOM 0 HG SER A 4 -14.526 5.985 2.701 1.00 0.00 H new ATOM 59 N GLN A 5 -14.520 5.589 -0.733 1.00 0.00 N ATOM 60 CA GLN A 5 -14.886 4.455 -1.556 1.00 0.00 C ATOM 61 C GLN A 5 -14.081 4.472 -2.848 1.00 0.00 C ATOM 62 O GLN A 5 -13.805 3.422 -3.424 1.00 0.00 O ATOM 63 CB GLN A 5 -16.383 4.505 -1.852 1.00 0.00 C ATOM 64 CG GLN A 5 -16.606 5.035 -3.265 1.00 0.00 C ATOM 65 CD GLN A 5 -16.522 3.911 -4.286 1.00 0.00 C ATOM 66 OE1 GLN A 5 -15.739 3.985 -5.231 1.00 0.00 O ATOM 67 NE2 GLN A 5 -17.332 2.867 -4.095 1.00 0.00 N ATOM 0 H GLN A 5 -13.783 5.395 -0.055 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.663 3.529 -1.025 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -16.817 3.510 -1.753 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -16.886 5.146 -1.128 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -17.582 5.516 -3.327 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -15.860 5.796 -3.494 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -17.965 2.852 -3.295 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -17.318 2.084 -4.749 1.00 0.00 H new ATOM 76 N GLU A 6 -13.703 5.669 -3.302 1.00 0.00 N ATOM 77 CA GLU A 6 -12.931 5.813 -4.521 1.00 0.00 C ATOM 78 C GLU A 6 -11.797 4.798 -4.540 1.00 0.00 C ATOM 79 O GLU A 6 -11.771 3.908 -5.387 1.00 0.00 O ATOM 80 CB GLU A 6 -12.386 7.235 -4.610 1.00 0.00 C ATOM 81 CG GLU A 6 -13.423 8.137 -5.275 1.00 0.00 C ATOM 82 CD GLU A 6 -13.193 9.595 -4.903 1.00 0.00 C ATOM 83 OE1 GLU A 6 -12.081 10.086 -5.196 1.00 0.00 O ATOM 84 OE2 GLU A 6 -14.132 10.190 -4.333 1.00 0.00 O ATOM 0 H GLU A 6 -13.924 6.550 -2.837 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.570 5.627 -5.384 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -12.149 7.608 -3.614 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -11.459 7.245 -5.183 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -13.371 8.021 -6.358 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -14.424 7.833 -4.970 1.00 0.00 H new ATOM 91 N THR A 7 -10.857 4.933 -3.602 1.00 0.00 N ATOM 92 CA THR A 7 -9.730 4.027 -3.518 1.00 0.00 C ATOM 93 C THR A 7 -10.084 2.838 -2.636 1.00 0.00 C ATOM 94 O THR A 7 -10.638 1.851 -3.113 1.00 0.00 O ATOM 95 CB THR A 7 -8.520 4.772 -2.961 1.00 0.00 C ATOM 96 OG1 THR A 7 -8.821 6.146 -2.858 1.00 0.00 O ATOM 97 CG2 THR A 7 -7.330 4.581 -3.897 1.00 0.00 C ATOM 0 H THR A 7 -10.862 5.666 -2.892 1.00 0.00 H new ATOM 0 HA THR A 7 -9.486 3.654 -4.513 1.00 0.00 H new ATOM 0 HB THR A 7 -8.273 4.379 -1.975 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.045 6.625 -2.499 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.466 5.113 -3.500 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.097 3.519 -3.978 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.576 4.974 -4.883 1.00 0.00 H new ATOM 105 N PHE A 8 -9.761 2.936 -1.344 1.00 0.00 N ATOM 106 CA PHE A 8 -10.047 1.871 -0.404 1.00 0.00 C ATOM 107 C PHE A 8 -10.542 0.641 -1.152 1.00 0.00 C ATOM 108 O PHE A 8 -9.894 -0.404 -1.130 1.00 0.00 O ATOM 109 CB PHE A 8 -11.090 2.348 0.602 1.00 0.00 C ATOM 110 CG PHE A 8 -10.916 3.791 1.012 1.00 0.00 C ATOM 111 CD1 PHE A 8 -10.840 4.791 0.035 1.00 0.00 C ATOM 112 CD2 PHE A 8 -10.829 4.129 2.368 1.00 0.00 C ATOM 113 CE1 PHE A 8 -10.677 6.129 0.414 1.00 0.00 C ATOM 114 CE2 PHE A 8 -10.665 5.466 2.747 1.00 0.00 C ATOM 115 CZ PHE A 8 -10.589 6.467 1.770 1.00 0.00 C ATOM 0 H PHE A 8 -9.300 3.748 -0.933 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.138 1.603 0.134 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -12.083 2.218 0.173 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.041 1.718 1.490 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -10.907 4.530 -1.011 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -10.888 3.358 3.122 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -10.619 6.900 -0.340 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -10.597 5.726 3.793 1.00 0.00 H new ATOM 0 HZ PHE A 8 -10.463 7.499 2.062 1.00 0.00 H new ATOM 125 N SER A 9 -11.694 0.766 -1.815 1.00 0.00 N ATOM 126 CA SER A 9 -12.266 -0.333 -2.565 1.00 0.00 C ATOM 127 C SER A 9 -11.155 -1.195 -3.148 1.00 0.00 C ATOM 128 O SER A 9 -11.067 -2.384 -2.849 1.00 0.00 O ATOM 129 CB SER A 9 -13.160 0.219 -3.673 1.00 0.00 C ATOM 130 OG SER A 9 -13.900 -0.835 -4.247 1.00 0.00 O ATOM 0 H SER A 9 -12.244 1.625 -1.842 1.00 0.00 H new ATOM 0 HA SER A 9 -12.870 -0.954 -1.903 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.835 0.974 -3.269 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.553 0.709 -4.435 1.00 0.00 H new ATOM 0 HG SER A 9 -14.476 -0.482 -4.957 1.00 0.00 H new ATOM 136 N ASP A 10 -10.305 -0.592 -3.982 1.00 0.00 N ATOM 137 CA ASP A 10 -9.206 -1.306 -4.601 1.00 0.00 C ATOM 138 C ASP A 10 -7.906 -0.973 -3.882 1.00 0.00 C ATOM 139 O ASP A 10 -6.935 -1.721 -3.975 1.00 0.00 O ATOM 140 CB ASP A 10 -9.121 -0.925 -6.076 1.00 0.00 C ATOM 141 CG ASP A 10 -9.200 -2.161 -6.962 1.00 0.00 C ATOM 142 OD1 ASP A 10 -9.083 -3.271 -6.399 1.00 0.00 O ATOM 143 OD2 ASP A 10 -9.375 -1.972 -8.185 1.00 0.00 O ATOM 0 H ASP A 10 -10.364 0.393 -4.240 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.375 -2.380 -4.526 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.932 -0.241 -6.326 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.187 -0.396 -6.266 1.00 0.00 H new ATOM 148 N LEU A 11 -7.890 0.152 -3.164 1.00 0.00 N ATOM 149 CA LEU A 11 -6.712 0.576 -2.434 1.00 0.00 C ATOM 150 C LEU A 11 -6.436 -0.390 -1.291 1.00 0.00 C ATOM 151 O LEU A 11 -5.446 -1.118 -1.316 1.00 0.00 O ATOM 152 CB LEU A 11 -6.924 1.992 -1.905 1.00 0.00 C ATOM 153 CG LEU A 11 -5.581 2.712 -1.827 1.00 0.00 C ATOM 154 CD1 LEU A 11 -5.748 4.018 -1.055 1.00 0.00 C ATOM 155 CD2 LEU A 11 -4.569 1.823 -1.110 1.00 0.00 C ATOM 0 H LEU A 11 -8.687 0.782 -3.078 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.849 0.576 -3.100 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.604 2.538 -2.559 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.388 1.958 -0.919 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.225 2.929 -2.834 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.789 4.533 -0.999 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.471 4.653 -1.566 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.103 3.802 -0.047 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.609 2.336 -1.054 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.924 1.607 -0.103 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.450 0.890 -1.661 1.00 0.00 H new ATOM 167 N TRP A 12 -7.315 -0.396 -0.286 1.00 0.00 N ATOM 168 CA TRP A 12 -7.159 -1.274 0.856 1.00 0.00 C ATOM 169 C TRP A 12 -6.936 -2.704 0.384 1.00 0.00 C ATOM 170 O TRP A 12 -6.160 -3.444 0.983 1.00 0.00 O ATOM 171 CB TRP A 12 -8.400 -1.184 1.739 1.00 0.00 C ATOM 172 CG TRP A 12 -9.203 -2.442 1.828 1.00 0.00 C ATOM 173 CD1 TRP A 12 -10.477 -2.587 1.402 1.00 0.00 C ATOM 174 CD2 TRP A 12 -8.814 -3.741 2.369 1.00 0.00 C ATOM 175 NE1 TRP A 12 -10.900 -3.877 1.641 1.00 0.00 N ATOM 176 CE2 TRP A 12 -9.912 -4.633 2.238 1.00 0.00 C ATOM 177 CE3 TRP A 12 -7.646 -4.256 2.958 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -9.856 -5.962 2.667 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -7.579 -5.589 3.392 1.00 0.00 C ATOM 180 CH2 TRP A 12 -8.679 -6.442 3.248 1.00 0.00 C ATOM 0 H TRP A 12 -8.141 0.202 -0.248 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.291 -0.966 1.438 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -8.093 -0.895 2.744 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.041 -0.388 1.360 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.073 -1.811 0.944 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -11.828 -4.229 1.406 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -6.785 -3.615 3.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -10.712 -6.610 2.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -6.670 -5.960 3.841 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.619 -7.467 3.584 1.00 0.00 H new ATOM 191 N LYS A 13 -7.620 -3.091 -0.695 1.00 0.00 N ATOM 192 CA LYS A 13 -7.493 -4.428 -1.240 1.00 0.00 C ATOM 193 C LYS A 13 -6.136 -4.586 -1.913 1.00 0.00 C ATOM 194 O LYS A 13 -5.582 -5.682 -1.949 1.00 0.00 O ATOM 195 CB LYS A 13 -8.622 -4.680 -2.235 1.00 0.00 C ATOM 196 CG LYS A 13 -9.244 -6.046 -1.962 1.00 0.00 C ATOM 197 CD LYS A 13 -10.028 -6.504 -3.189 1.00 0.00 C ATOM 198 CE LYS A 13 -9.723 -7.972 -3.469 1.00 0.00 C ATOM 199 NZ LYS A 13 -10.489 -8.459 -4.626 1.00 0.00 N ATOM 0 H LYS A 13 -8.267 -2.489 -1.204 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.564 -5.160 -0.436 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.378 -3.900 -2.148 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.238 -4.640 -3.255 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.465 -6.771 -1.724 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.904 -5.990 -1.096 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.097 -6.369 -3.022 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.761 -5.895 -4.053 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.656 -8.096 -3.656 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.964 -8.571 -2.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.263 -9.460 -4.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.507 -8.361 -4.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.240 -7.901 -5.467 1.00 0.00 H new ATOM 213 N LEU A 14 -5.602 -3.485 -2.448 1.00 0.00 N ATOM 214 CA LEU A 14 -4.316 -3.505 -3.116 1.00 0.00 C ATOM 215 C LEU A 14 -3.213 -3.777 -2.103 1.00 0.00 C ATOM 216 O LEU A 14 -2.333 -4.600 -2.347 1.00 0.00 O ATOM 217 CB LEU A 14 -4.088 -2.171 -3.819 1.00 0.00 C ATOM 218 CG LEU A 14 -4.324 -2.339 -5.317 1.00 0.00 C ATOM 219 CD1 LEU A 14 -2.989 -2.571 -6.020 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.241 -3.535 -5.557 1.00 0.00 C ATOM 0 H LEU A 14 -6.050 -2.569 -2.427 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.301 -4.300 -3.861 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.763 -1.415 -3.416 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.072 -1.821 -3.637 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.791 -1.438 -5.714 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.157 -2.691 -7.090 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.335 -1.716 -5.849 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.521 -3.472 -5.623 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.410 -3.655 -6.627 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.775 -4.437 -5.160 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.195 -3.369 -5.056 1.00 0.00 H new ATOM 232 N LEU A 15 -3.261 -3.083 -0.964 1.00 0.00 N ATOM 233 CA LEU A 15 -2.269 -3.252 0.078 1.00 0.00 C ATOM 234 C LEU A 15 -2.263 -4.697 0.556 1.00 0.00 C ATOM 235 O LEU A 15 -1.314 -5.135 1.204 1.00 0.00 O ATOM 236 CB LEU A 15 -2.577 -2.302 1.232 1.00 0.00 C ATOM 237 CG LEU A 15 -2.170 -0.883 0.846 1.00 0.00 C ATOM 238 CD1 LEU A 15 -2.275 0.027 2.066 1.00 0.00 C ATOM 239 CD2 LEU A 15 -0.732 -0.888 0.336 1.00 0.00 C ATOM 0 H LEU A 15 -3.984 -2.397 -0.747 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.280 -3.016 -0.315 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.640 -2.335 1.470 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.040 -2.615 2.128 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.832 -0.516 0.062 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.984 1.041 1.790 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.302 0.031 2.430 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.613 -0.339 2.851 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.440 0.125 0.060 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.069 -1.256 1.119 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.658 -1.537 -0.536 1.00 0.00 H new ATOM 251 N LYS A 16 -3.326 -5.438 0.235 1.00 0.00 N ATOM 252 CA LYS A 16 -3.435 -6.827 0.633 1.00 0.00 C ATOM 253 C LYS A 16 -2.423 -7.667 -0.133 1.00 0.00 C ATOM 254 O LYS A 16 -2.503 -8.893 -0.132 1.00 0.00 O ATOM 255 CB LYS A 16 -4.856 -7.320 0.370 1.00 0.00 C ATOM 256 CG LYS A 16 -5.285 -8.256 1.496 1.00 0.00 C ATOM 257 CD LYS A 16 -5.090 -9.705 1.056 1.00 0.00 C ATOM 258 CE LYS A 16 -6.150 -10.584 1.714 1.00 0.00 C ATOM 259 NZ LYS A 16 -5.644 -11.948 1.930 1.00 0.00 N ATOM 0 H LYS A 16 -4.121 -5.090 -0.301 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.222 -6.921 1.698 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.540 -6.474 0.305 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.901 -7.840 -0.587 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.699 -8.055 2.393 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.330 -8.080 1.751 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.163 -9.780 -0.029 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.094 -10.049 1.333 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.449 -10.148 2.667 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.040 -10.618 1.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.383 -12.526 2.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.382 -12.370 1.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.808 -11.914 2.548 1.00 0.00 H new ATOM 273 N LYS A 17 -1.468 -7.003 -0.789 1.00 0.00 N ATOM 274 CA LYS A 17 -0.448 -7.691 -1.554 1.00 0.00 C ATOM 275 C LYS A 17 0.673 -6.724 -1.908 1.00 0.00 C ATOM 276 O LYS A 17 1.834 -7.120 -1.992 1.00 0.00 O ATOM 277 CB LYS A 17 -1.071 -8.282 -2.815 1.00 0.00 C ATOM 278 CG LYS A 17 -0.093 -8.142 -3.978 1.00 0.00 C ATOM 279 CD LYS A 17 0.080 -6.665 -4.323 1.00 0.00 C ATOM 280 CE LYS A 17 -0.130 -6.465 -5.822 1.00 0.00 C ATOM 281 NZ LYS A 17 0.531 -5.236 -6.287 1.00 0.00 N ATOM 0 H LYS A 17 -1.388 -5.986 -0.800 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.027 -8.501 -0.959 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.315 -9.332 -2.655 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.005 -7.770 -3.047 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.869 -8.579 -3.712 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.463 -8.688 -4.846 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.634 -6.063 -3.761 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.076 -6.328 -4.036 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.265 -7.323 -6.366 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.197 -6.413 -6.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.101 -4.928 -7.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.416 -4.489 -5.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.544 -5.421 -6.434 1.00 0.00 H new ATOM 295 N TRP A 18 0.325 -5.453 -2.117 1.00 0.00 N ATOM 296 CA TRP A 18 1.304 -4.441 -2.459 1.00 0.00 C ATOM 297 C TRP A 18 2.115 -4.067 -1.226 1.00 0.00 C ATOM 298 O TRP A 18 3.338 -3.970 -1.290 1.00 0.00 O ATOM 299 CB TRP A 18 0.593 -3.218 -3.030 1.00 0.00 C ATOM 300 CG TRP A 18 1.286 -2.568 -4.184 1.00 0.00 C ATOM 301 CD1 TRP A 18 0.804 -2.496 -5.444 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.582 -1.895 -4.215 1.00 0.00 C ATOM 303 NE1 TRP A 18 1.706 -1.830 -6.246 1.00 0.00 N ATOM 304 CE2 TRP A 18 2.822 -1.436 -5.538 1.00 0.00 C ATOM 305 CE3 TRP A 18 3.578 -1.626 -3.259 1.00 0.00 C ATOM 306 CZ2 TRP A 18 3.986 -0.749 -5.895 1.00 0.00 C ATOM 307 CZ3 TRP A 18 4.749 -0.937 -3.607 1.00 0.00 C ATOM 308 CH2 TRP A 18 4.956 -0.499 -4.920 1.00 0.00 C ATOM 0 H TRP A 18 -0.633 -5.108 -2.053 1.00 0.00 H new ATOM 0 HA TRP A 18 1.987 -4.832 -3.213 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.408 -3.512 -3.345 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.473 -2.482 -2.235 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.143 -2.898 -5.773 1.00 0.00 H new ATOM 0 HE1 TRP A 18 1.565 -1.651 -7.240 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.439 -1.956 -2.240 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.134 -0.416 -6.912 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.499 -0.742 -2.854 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.861 0.030 -5.179 1.00 0.00 H new ATOM 319 N LYS A 19 1.429 -3.856 -0.101 1.00 0.00 N ATOM 320 CA LYS A 19 2.088 -3.494 1.138 1.00 0.00 C ATOM 321 C LYS A 19 3.327 -4.354 1.336 1.00 0.00 C ATOM 322 O LYS A 19 4.388 -3.846 1.694 1.00 0.00 O ATOM 323 CB LYS A 19 1.116 -3.671 2.301 1.00 0.00 C ATOM 324 CG LYS A 19 1.294 -5.061 2.905 1.00 0.00 C ATOM 325 CD LYS A 19 0.312 -5.246 4.058 1.00 0.00 C ATOM 326 CE LYS A 19 0.444 -6.659 4.618 1.00 0.00 C ATOM 327 NZ LYS A 19 -0.303 -6.800 5.877 1.00 0.00 N ATOM 0 H LYS A 19 0.414 -3.932 -0.031 1.00 0.00 H new ATOM 0 HA LYS A 19 2.399 -2.450 1.096 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.295 -2.908 3.058 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.091 -3.542 1.955 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.126 -5.824 2.145 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.317 -5.186 3.261 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.511 -4.513 4.840 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.707 -5.074 3.712 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.073 -7.379 3.889 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.496 -6.890 4.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.197 -7.770 6.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.069 -6.128 6.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.310 -6.602 5.707 1.00 0.00 H new ATOM 341 N MET A 20 3.192 -5.662 1.102 1.00 0.00 N ATOM 342 CA MET A 20 4.300 -6.583 1.258 1.00 0.00 C ATOM 343 C MET A 20 5.606 -5.887 0.901 1.00 0.00 C ATOM 344 O MET A 20 6.632 -6.123 1.536 1.00 0.00 O ATOM 345 CB MET A 20 4.077 -7.801 0.366 1.00 0.00 C ATOM 346 CG MET A 20 5.423 -8.428 0.014 1.00 0.00 C ATOM 347 SD MET A 20 5.646 -8.748 -1.753 1.00 0.00 S ATOM 348 CE MET A 20 5.226 -7.110 -2.399 1.00 0.00 C ATOM 0 H MET A 20 2.320 -6.099 0.803 1.00 0.00 H new ATOM 0 HA MET A 20 4.359 -6.913 2.295 1.00 0.00 H new ATOM 0 HB2 MET A 20 3.447 -8.529 0.877 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.552 -7.508 -0.543 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.220 -7.768 0.357 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.529 -9.366 0.559 1.00 0.00 H new ATOM 0 HE1 MET A 20 5.880 -6.871 -3.238 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.189 -7.106 -2.735 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.356 -6.365 -1.614 1.00 0.00 H new ATOM 358 N ARG A 21 5.566 -5.026 -0.119 1.00 0.00 N ATOM 359 CA ARG A 21 6.742 -4.302 -0.555 1.00 0.00 C ATOM 360 C ARG A 21 6.656 -2.853 -0.095 1.00 0.00 C ATOM 361 O ARG A 21 7.657 -2.269 0.315 1.00 0.00 O ATOM 362 CB ARG A 21 6.852 -4.380 -2.075 1.00 0.00 C ATOM 363 CG ARG A 21 7.974 -5.342 -2.455 1.00 0.00 C ATOM 364 CD ARG A 21 7.958 -6.541 -1.511 1.00 0.00 C ATOM 365 NE ARG A 21 8.144 -7.792 -2.247 1.00 0.00 N ATOM 366 CZ ARG A 21 8.553 -8.925 -1.661 1.00 0.00 C ATOM 367 NH1 ARG A 21 8.810 -8.944 -0.346 1.00 0.00 N ATOM 368 NH2 ARG A 21 8.705 -10.039 -2.390 1.00 0.00 N ATOM 0 H ARG A 21 4.723 -4.819 -0.655 1.00 0.00 H new ATOM 0 HA ARG A 21 7.633 -4.750 -0.115 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.908 -4.719 -2.502 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.051 -3.391 -2.487 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.848 -5.675 -3.485 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.937 -4.835 -2.399 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.747 -6.432 -0.767 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.012 -6.570 -0.971 1.00 0.00 H new ATOM 0 HE ARG A 21 7.954 -7.802 -3.249 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.694 -8.096 0.209 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.121 -9.807 0.100 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.509 -10.024 -3.391 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.016 -10.902 -1.944 1.00 0.00 H new ATOM 382 N ARG A 22 5.455 -2.274 -0.164 1.00 0.00 N ATOM 383 CA ARG A 22 5.244 -0.900 0.243 1.00 0.00 C ATOM 384 C ARG A 22 5.164 -0.818 1.761 1.00 0.00 C ATOM 385 O ARG A 22 4.589 0.122 2.305 1.00 0.00 O ATOM 386 CB ARG A 22 3.962 -0.372 -0.394 1.00 0.00 C ATOM 387 CG ARG A 22 3.804 1.110 -0.066 1.00 0.00 C ATOM 388 CD ARG A 22 2.431 1.350 0.556 1.00 0.00 C ATOM 389 NE ARG A 22 2.185 0.419 1.658 1.00 0.00 N ATOM 390 CZ ARG A 22 1.153 0.552 2.503 1.00 0.00 C ATOM 391 NH1 ARG A 22 0.293 1.569 2.356 1.00 0.00 N ATOM 392 NH2 ARG A 22 0.981 -0.332 3.495 1.00 0.00 N ATOM 0 H ARG A 22 4.616 -2.746 -0.501 1.00 0.00 H new ATOM 0 HA ARG A 22 6.080 -0.286 -0.091 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.994 -0.515 -1.474 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.102 -0.931 -0.024 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.587 1.426 0.623 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.915 1.707 -0.971 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.367 2.375 0.920 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.658 1.233 -0.204 1.00 0.00 H new ATOM 0 HE ARG A 22 2.826 -0.364 1.789 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.424 2.242 1.601 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.492 1.670 2.999 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.635 -1.106 3.607 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.196 -0.231 4.138 1.00 0.00 H new ATOM 406 N ASN A 23 5.744 -1.807 2.445 1.00 0.00 N ATOM 407 CA ASN A 23 5.735 -1.840 3.894 1.00 0.00 C ATOM 408 C ASN A 23 7.029 -2.456 4.407 1.00 0.00 C ATOM 409 O ASN A 23 7.107 -2.871 5.561 1.00 0.00 O ATOM 410 CB ASN A 23 4.528 -2.639 4.376 1.00 0.00 C ATOM 411 CG ASN A 23 3.777 -1.886 5.464 1.00 0.00 C ATOM 412 OD1 ASN A 23 4.241 -0.851 5.938 1.00 0.00 O ATOM 413 ND2 ASN A 23 2.613 -2.406 5.858 1.00 0.00 N ATOM 0 H ASN A 23 6.225 -2.594 2.009 1.00 0.00 H new ATOM 0 HA ASN A 23 5.662 -0.824 4.283 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.860 -2.837 3.538 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.856 -3.606 4.758 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.066 -1.942 6.583 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.270 -3.268 5.434 1.00 0.00 H new ATOM 420 N GLN A 24 8.047 -2.515 3.545 1.00 0.00 N ATOM 421 CA GLN A 24 9.329 -3.079 3.914 1.00 0.00 C ATOM 422 C GLN A 24 10.452 -2.271 3.278 1.00 0.00 C ATOM 423 O GLN A 24 10.778 -1.183 3.747 1.00 0.00 O ATOM 424 CB GLN A 24 9.390 -4.536 3.464 1.00 0.00 C ATOM 425 CG GLN A 24 8.484 -5.383 4.354 1.00 0.00 C ATOM 426 CD GLN A 24 9.099 -6.751 4.610 1.00 0.00 C ATOM 427 OE1 GLN A 24 10.284 -6.958 4.357 1.00 0.00 O ATOM 428 NE2 GLN A 24 8.290 -7.687 5.112 1.00 0.00 N ATOM 0 H GLN A 24 7.999 -2.175 2.585 1.00 0.00 H new ATOM 0 HA GLN A 24 9.449 -3.040 4.997 1.00 0.00 H new ATOM 0 HB2 GLN A 24 9.076 -4.620 2.423 1.00 0.00 H new ATOM 0 HB3 GLN A 24 10.415 -4.902 3.518 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.318 -4.871 5.302 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.509 -5.501 3.880 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.313 -7.466 5.305 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.649 -8.623 5.302 1.00 0.00 H new ATOM 437 N PHE A 25 11.043 -2.807 2.208 1.00 0.00 N ATOM 438 CA PHE A 25 12.123 -2.133 1.516 1.00 0.00 C ATOM 439 C PHE A 25 11.623 -0.818 0.934 1.00 0.00 C ATOM 440 O PHE A 25 12.397 -0.058 0.356 1.00 0.00 O ATOM 441 CB PHE A 25 12.666 -3.040 0.416 1.00 0.00 C ATOM 442 CG PHE A 25 12.892 -2.328 -0.896 1.00 0.00 C ATOM 443 CD1 PHE A 25 11.838 -1.640 -1.510 1.00 0.00 C ATOM 444 CD2 PHE A 25 14.154 -2.359 -1.501 1.00 0.00 C ATOM 445 CE1 PHE A 25 12.047 -0.982 -2.727 1.00 0.00 C ATOM 446 CE2 PHE A 25 14.363 -1.700 -2.719 1.00 0.00 C ATOM 447 CZ PHE A 25 13.309 -1.012 -3.332 1.00 0.00 C ATOM 0 H PHE A 25 10.785 -3.709 1.808 1.00 0.00 H new ATOM 0 HA PHE A 25 12.928 -1.913 2.218 1.00 0.00 H new ATOM 0 HB2 PHE A 25 13.607 -3.478 0.749 1.00 0.00 H new ATOM 0 HB3 PHE A 25 11.969 -3.863 0.258 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.864 -1.617 -1.044 1.00 0.00 H new ATOM 0 HD2 PHE A 25 14.966 -2.891 -1.029 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.234 -0.451 -3.200 1.00 0.00 H new ATOM 0 HE2 PHE A 25 15.337 -1.723 -3.185 1.00 0.00 H new ATOM 0 HZ PHE A 25 13.470 -0.504 -4.272 1.00 0.00 H new ATOM 457 N TRP A 26 10.324 -0.551 1.087 1.00 0.00 N ATOM 458 CA TRP A 26 9.733 0.670 0.576 1.00 0.00 C ATOM 459 C TRP A 26 9.931 1.800 1.577 1.00 0.00 C ATOM 460 O TRP A 26 10.722 2.710 1.341 1.00 0.00 O ATOM 461 CB TRP A 26 8.249 0.441 0.306 1.00 0.00 C ATOM 462 CG TRP A 26 7.886 0.299 -1.138 1.00 0.00 C ATOM 463 CD1 TRP A 26 7.791 -0.871 -1.806 1.00 0.00 C ATOM 464 CD2 TRP A 26 7.569 1.341 -2.110 1.00 0.00 C ATOM 465 NE1 TRP A 26 7.438 -0.626 -3.117 1.00 0.00 N ATOM 466 CE2 TRP A 26 7.289 0.724 -3.359 1.00 0.00 C ATOM 467 CE3 TRP A 26 7.490 2.744 -2.064 1.00 0.00 C ATOM 468 CZ2 TRP A 26 6.949 1.457 -4.500 1.00 0.00 C ATOM 469 CZ3 TRP A 26 7.150 3.489 -3.203 1.00 0.00 C ATOM 470 CH2 TRP A 26 6.879 2.850 -4.419 1.00 0.00 C ATOM 0 H TRP A 26 9.667 -1.170 1.563 1.00 0.00 H new ATOM 0 HA TRP A 26 10.221 0.950 -0.358 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.933 -0.458 0.835 1.00 0.00 H new ATOM 0 HB3 TRP A 26 7.685 1.274 0.727 1.00 0.00 H new ATOM 0 HD1 TRP A 26 7.965 -1.848 -1.380 1.00 0.00 H new ATOM 0 HE1 TRP A 26 7.304 -1.353 -3.820 1.00 0.00 H new ATOM 0 HE3 TRP A 26 7.695 3.257 -1.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.743 0.953 -5.432 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 7.097 4.566 -3.141 1.00 0.00 H new ATOM 0 HH2 TRP A 26 6.617 3.431 -5.291 1.00 0.00 H new ATOM 481 N VAL A 27 9.208 1.738 2.698 1.00 0.00 N ATOM 482 CA VAL A 27 9.307 2.753 3.728 1.00 0.00 C ATOM 483 C VAL A 27 10.661 3.442 3.644 1.00 0.00 C ATOM 484 O VAL A 27 10.760 4.648 3.859 1.00 0.00 O ATOM 485 CB VAL A 27 9.113 2.107 5.097 1.00 0.00 C ATOM 486 CG1 VAL A 27 7.825 1.289 5.096 1.00 0.00 C ATOM 487 CG2 VAL A 27 10.296 1.193 5.400 1.00 0.00 C ATOM 0 H VAL A 27 8.548 0.989 2.908 1.00 0.00 H new ATOM 0 HA VAL A 27 8.530 3.503 3.581 1.00 0.00 H new ATOM 0 HB VAL A 27 9.049 2.883 5.859 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.686 0.828 6.074 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.979 1.942 4.880 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.888 0.512 4.334 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.158 0.731 6.378 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.360 0.416 4.638 1.00 0.00 H new ATOM 0 HG23 VAL A 27 11.216 1.777 5.401 1.00 0.00 H new ATOM 497 N LYS A 28 11.706 2.673 3.328 1.00 0.00 N ATOM 498 CA LYS A 28 13.046 3.215 3.218 1.00 0.00 C ATOM 499 C LYS A 28 13.144 4.107 1.988 1.00 0.00 C ATOM 500 O LYS A 28 13.748 5.176 2.041 1.00 0.00 O ATOM 501 CB LYS A 28 14.051 2.069 3.136 1.00 0.00 C ATOM 502 CG LYS A 28 14.215 1.438 4.515 1.00 0.00 C ATOM 503 CD LYS A 28 15.116 2.320 5.375 1.00 0.00 C ATOM 504 CE LYS A 28 16.524 1.731 5.407 1.00 0.00 C ATOM 505 NZ LYS A 28 16.795 1.083 6.700 1.00 0.00 N ATOM 0 H LYS A 28 11.641 1.672 3.145 1.00 0.00 H new ATOM 0 HA LYS A 28 13.272 3.818 4.097 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.709 1.321 2.420 1.00 0.00 H new ATOM 0 HB3 LYS A 28 15.011 2.438 2.777 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.241 1.321 4.991 1.00 0.00 H new ATOM 0 HG3 LYS A 28 14.646 0.441 4.422 1.00 0.00 H new ATOM 0 HD2 LYS A 28 15.143 3.333 4.973 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.716 2.390 6.387 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.637 1.005 4.602 1.00 0.00 H new ATOM 0 HE3 LYS A 28 17.256 2.519 5.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 17.758 0.691 6.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 16.709 1.783 7.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.109 0.316 6.855 1.00 0.00 H new ATOM 519 N VAL A 29 12.546 3.664 0.879 1.00 0.00 N ATOM 520 CA VAL A 29 12.569 4.422 -0.356 1.00 0.00 C ATOM 521 C VAL A 29 12.122 5.852 -0.091 1.00 0.00 C ATOM 522 O VAL A 29 12.257 6.717 -0.953 1.00 0.00 O ATOM 523 CB VAL A 29 11.657 3.751 -1.380 1.00 0.00 C ATOM 524 CG1 VAL A 29 12.093 2.302 -1.577 1.00 0.00 C ATOM 525 CG2 VAL A 29 10.217 3.785 -0.877 1.00 0.00 C ATOM 0 H VAL A 29 12.041 2.780 0.820 1.00 0.00 H new ATOM 0 HA VAL A 29 13.584 4.447 -0.754 1.00 0.00 H new ATOM 0 HB VAL A 29 11.723 4.282 -2.329 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.442 1.822 -2.308 1.00 0.00 H new ATOM 0 HG12 VAL A 29 13.122 2.277 -1.936 1.00 0.00 H new ATOM 0 HG13 VAL A 29 12.027 1.770 -0.628 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.565 3.306 -1.608 1.00 0.00 H new ATOM 0 HG22 VAL A 29 10.151 3.253 0.072 1.00 0.00 H new ATOM 0 HG23 VAL A 29 9.905 4.820 -0.736 1.00 0.00 H new ATOM 535 N GLN A 30 11.588 6.100 1.108 1.00 0.00 N ATOM 536 CA GLN A 30 11.125 7.422 1.479 1.00 0.00 C ATOM 537 C GLN A 30 12.253 8.198 2.144 1.00 0.00 C ATOM 538 O GLN A 30 12.536 9.333 1.766 1.00 0.00 O ATOM 539 CB GLN A 30 9.929 7.295 2.418 1.00 0.00 C ATOM 540 CG GLN A 30 9.156 6.021 2.090 1.00 0.00 C ATOM 541 CD GLN A 30 7.804 6.350 1.474 1.00 0.00 C ATOM 542 OE1 GLN A 30 6.764 6.042 2.052 1.00 0.00 O ATOM 543 NE2 GLN A 30 7.820 6.978 0.295 1.00 0.00 N ATOM 0 H GLN A 30 11.469 5.394 1.834 1.00 0.00 H new ATOM 0 HA GLN A 30 10.815 7.966 0.587 1.00 0.00 H new ATOM 0 HB2 GLN A 30 10.268 7.271 3.454 1.00 0.00 H new ATOM 0 HB3 GLN A 30 9.279 8.164 2.315 1.00 0.00 H new ATOM 0 HG2 GLN A 30 9.735 5.407 1.400 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.014 5.433 2.997 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.709 7.213 -0.146 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.943 7.223 -0.164 1.00 0.00 H new ATOM 552 N ARG A 31 12.899 7.581 3.136 1.00 0.00 N ATOM 553 CA ARG A 31 13.991 8.214 3.848 1.00 0.00 C ATOM 554 C ARG A 31 13.744 9.713 3.943 1.00 0.00 C ATOM 555 O ARG A 31 14.189 10.473 3.085 1.00 0.00 O ATOM 556 CB ARG A 31 15.303 7.928 3.124 1.00 0.00 C ATOM 557 CG ARG A 31 16.428 8.728 3.774 1.00 0.00 C ATOM 558 CD ARG A 31 16.890 9.825 2.819 1.00 0.00 C ATOM 559 NE ARG A 31 18.349 9.927 2.803 1.00 0.00 N ATOM 560 CZ ARG A 31 19.016 10.659 1.900 1.00 0.00 C ATOM 561 NH1 ARG A 31 18.344 11.338 0.960 1.00 0.00 N ATOM 562 NH2 ARG A 31 20.354 10.712 1.936 1.00 0.00 N ATOM 0 H ARG A 31 12.677 6.639 3.459 1.00 0.00 H new ATOM 0 HA ARG A 31 14.053 7.811 4.859 1.00 0.00 H new ATOM 0 HB2 ARG A 31 15.529 6.863 3.166 1.00 0.00 H new ATOM 0 HB3 ARG A 31 15.215 8.194 2.071 1.00 0.00 H new ATOM 0 HG2 ARG A 31 16.082 9.167 4.710 1.00 0.00 H new ATOM 0 HG3 ARG A 31 17.262 8.070 4.020 1.00 0.00 H new ATOM 0 HD2 ARG A 31 16.526 9.614 1.814 1.00 0.00 H new ATOM 0 HD3 ARG A 31 16.459 10.780 3.120 1.00 0.00 H new ATOM 0 HE ARG A 31 18.882 9.419 3.509 1.00 0.00 H new ATOM 0 HH11 ARG A 31 17.325 11.298 0.932 1.00 0.00 H new ATOM 0 HH12 ARG A 31 18.851 11.895 0.273 1.00 0.00 H new ATOM 0 HH21 ARG A 31 20.866 10.195 2.651 1.00 0.00 H new ATOM 0 HH22 ARG A 31 20.861 11.269 1.248 1.00 0.00 H new ATOM 576 N GLY A 32 13.032 10.139 4.989 1.00 0.00 N ATOM 577 CA GLY A 32 12.734 11.544 5.186 1.00 0.00 C ATOM 578 C GLY A 32 11.875 11.732 6.429 1.00 0.00 C ATOM 579 O GLY A 32 12.344 11.528 7.547 1.00 0.00 O ATOM 0 H GLY A 32 12.654 9.523 5.709 1.00 0.00 H new ATOM 0 HA2 GLY A 32 13.661 12.109 5.287 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.214 11.938 4.313 1.00 0.00 H new TER 583 GLY A 32