USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 323 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 Set 1.1: A 30 THR OG1 : rot -49:sc= 1.27 USER MOD Set 1.2: A 32 THR OG1 : rot 71:sc= 0.265 USER MOD Single : A 1 GLY N :NH3+ -122:sc= 0.115 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.104 K(o=-0.1,f=-1.1) USER MOD Single : A 7 SER OG : rot 180:sc= 0.117 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0.464 K(o=0.46,f=-4.4!) USER MOD Single : A 28 HIS : no HD1:sc= 0.621 K(o=0.62,f=-2.1!) USER MOD Single : A 29 ASN : amide:sc= -0.157 X(o=-0.16,f=-0.55) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 139:sc= 1.24 (180deg=1.05) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.599 11.477 -12.045 1.00 0.00 N ATOM 2 CA GLY A 1 -13.246 10.873 -11.969 1.00 0.00 C ATOM 3 C GLY A 1 -13.246 9.448 -12.462 1.00 0.00 C ATOM 4 O GLY A 1 -14.276 8.944 -12.908 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.566 12.329 -12.640 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.263 10.791 -12.459 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.918 11.734 -11.089 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.549 11.464 -12.563 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.891 10.902 -10.939 1.00 0.00 H new ATOM 10 N SER A 2 -12.100 8.793 -12.379 1.00 0.00 N ATOM 11 CA SER A 2 -11.979 7.416 -12.822 1.00 0.00 C ATOM 12 C SER A 2 -11.768 6.479 -11.633 1.00 0.00 C ATOM 13 O SER A 2 -10.725 6.516 -10.975 1.00 0.00 O ATOM 14 CB SER A 2 -10.819 7.289 -13.810 1.00 0.00 C ATOM 15 OG SER A 2 -10.114 8.518 -13.925 1.00 0.00 O ATOM 0 H SER A 2 -11.239 9.195 -12.008 1.00 0.00 H new ATOM 0 HA SER A 2 -12.905 7.128 -13.320 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.139 6.504 -13.479 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.199 6.990 -14.787 1.00 0.00 H new ATOM 0 HG SER A 2 -9.375 8.413 -14.561 1.00 0.00 H new ATOM 21 N PRO A 3 -12.771 5.645 -11.325 1.00 0.00 N ATOM 22 CA PRO A 3 -12.673 4.658 -10.247 1.00 0.00 C ATOM 23 C PRO A 3 -11.865 3.429 -10.657 1.00 0.00 C ATOM 24 O PRO A 3 -11.415 2.658 -9.807 1.00 0.00 O ATOM 25 CB PRO A 3 -14.130 4.281 -9.991 1.00 0.00 C ATOM 26 CG PRO A 3 -14.815 4.488 -11.299 1.00 0.00 C ATOM 27 CD PRO A 3 -14.092 5.618 -11.983 1.00 0.00 C ATOM 0 HA PRO A 3 -12.158 5.054 -9.372 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -14.218 3.247 -9.658 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -14.569 4.905 -9.212 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -14.780 3.582 -11.904 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -15.867 4.732 -11.152 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -14.001 5.443 -13.055 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -14.620 6.563 -11.858 1.00 0.00 H new ATOM 35 N GLY A 4 -11.680 3.263 -11.959 1.00 0.00 N ATOM 36 CA GLY A 4 -10.954 2.122 -12.471 1.00 0.00 C ATOM 37 C GLY A 4 -11.630 1.518 -13.683 1.00 0.00 C ATOM 38 O GLY A 4 -12.590 0.757 -13.553 1.00 0.00 O ATOM 0 H GLY A 4 -12.023 3.905 -12.674 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.941 2.425 -12.734 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.868 1.367 -11.690 1.00 0.00 H new ATOM 42 N ILE A 5 -11.142 1.868 -14.866 1.00 0.00 N ATOM 43 CA ILE A 5 -11.697 1.348 -16.111 1.00 0.00 C ATOM 44 C ILE A 5 -11.232 -0.088 -16.345 1.00 0.00 C ATOM 45 O ILE A 5 -10.209 -0.323 -16.993 1.00 0.00 O ATOM 46 CB ILE A 5 -11.307 2.221 -17.328 1.00 0.00 C ATOM 47 CG1 ILE A 5 -11.598 3.701 -17.049 1.00 0.00 C ATOM 48 CG2 ILE A 5 -12.044 1.754 -18.581 1.00 0.00 C ATOM 49 CD1 ILE A 5 -13.071 4.013 -16.877 1.00 0.00 C ATOM 0 H ILE A 5 -10.361 2.512 -14.991 1.00 0.00 H new ATOM 0 HA ILE A 5 -12.782 1.371 -16.011 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.236 2.111 -17.499 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.065 4.003 -16.148 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.203 4.300 -17.869 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.757 2.380 -19.426 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.782 0.717 -18.792 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -13.119 1.832 -18.421 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -13.197 5.078 -16.683 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -13.609 3.744 -17.786 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -13.468 3.442 -16.038 1.00 0.00 H new ATOM 61 N GLN A 6 -11.979 -1.034 -15.770 1.00 0.00 N ATOM 62 CA GLN A 6 -11.702 -2.467 -15.896 1.00 0.00 C ATOM 63 C GLN A 6 -10.444 -2.865 -15.126 1.00 0.00 C ATOM 64 O GLN A 6 -10.056 -4.034 -15.107 1.00 0.00 O ATOM 65 CB GLN A 6 -11.574 -2.869 -17.364 1.00 0.00 C ATOM 66 CG GLN A 6 -12.765 -3.653 -17.886 1.00 0.00 C ATOM 67 CD GLN A 6 -12.670 -5.133 -17.576 1.00 0.00 C ATOM 68 OE1 GLN A 6 -11.585 -5.721 -17.582 1.00 0.00 O ATOM 69 NE2 GLN A 6 -13.807 -5.749 -17.307 1.00 0.00 N ATOM 0 H GLN A 6 -12.799 -0.825 -15.200 1.00 0.00 H new ATOM 0 HA GLN A 6 -12.546 -3.001 -15.460 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -11.448 -1.971 -17.968 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -10.672 -3.468 -17.491 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -13.679 -3.252 -17.448 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -12.841 -3.516 -18.965 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -14.683 -5.227 -17.312 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -13.809 -6.747 -17.094 1.00 0.00 H new ATOM 78 N SER A 7 -9.818 -1.892 -14.486 1.00 0.00 N ATOM 79 CA SER A 7 -8.618 -2.127 -13.711 1.00 0.00 C ATOM 80 C SER A 7 -8.970 -2.622 -12.313 1.00 0.00 C ATOM 81 O SER A 7 -9.059 -1.847 -11.360 1.00 0.00 O ATOM 82 CB SER A 7 -7.812 -0.841 -13.628 1.00 0.00 C ATOM 83 OG SER A 7 -8.512 0.230 -14.245 1.00 0.00 O ATOM 0 H SER A 7 -10.129 -0.920 -14.491 1.00 0.00 H new ATOM 0 HA SER A 7 -8.022 -2.896 -14.202 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.612 -0.598 -12.584 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.846 -0.979 -14.114 1.00 0.00 H new ATOM 0 HG SER A 7 -7.979 1.050 -14.180 1.00 0.00 H new ATOM 89 N PHE A 8 -9.171 -3.917 -12.200 1.00 0.00 N ATOM 90 CA PHE A 8 -9.537 -4.521 -10.941 1.00 0.00 C ATOM 91 C PHE A 8 -8.309 -5.124 -10.282 1.00 0.00 C ATOM 92 O PHE A 8 -7.184 -4.954 -10.756 1.00 0.00 O ATOM 93 CB PHE A 8 -10.608 -5.601 -11.151 1.00 0.00 C ATOM 94 CG PHE A 8 -11.762 -5.157 -12.012 1.00 0.00 C ATOM 95 CD1 PHE A 8 -12.508 -4.035 -11.674 1.00 0.00 C ATOM 96 CD2 PHE A 8 -12.101 -5.863 -13.155 1.00 0.00 C ATOM 97 CE1 PHE A 8 -13.569 -3.628 -12.463 1.00 0.00 C ATOM 98 CE2 PHE A 8 -13.160 -5.459 -13.947 1.00 0.00 C ATOM 99 CZ PHE A 8 -13.894 -4.341 -13.601 1.00 0.00 C ATOM 0 H PHE A 8 -9.086 -4.576 -12.974 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.949 -3.750 -10.291 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -10.143 -6.476 -11.606 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -10.991 -5.913 -10.179 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -12.257 -3.474 -10.786 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -11.532 -6.739 -13.430 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -14.142 -2.754 -12.190 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -13.413 -6.017 -14.836 1.00 0.00 H new ATOM 0 HZ PHE A 8 -14.721 -4.025 -14.219 1.00 0.00 H new ATOM 109 N LEU A 9 -8.537 -5.829 -9.199 1.00 0.00 N ATOM 110 CA LEU A 9 -7.473 -6.471 -8.447 1.00 0.00 C ATOM 111 C LEU A 9 -7.878 -7.895 -8.089 1.00 0.00 C ATOM 112 O LEU A 9 -9.058 -8.246 -8.172 1.00 0.00 O ATOM 113 CB LEU A 9 -7.160 -5.692 -7.163 1.00 0.00 C ATOM 114 CG LEU A 9 -7.418 -4.189 -7.219 1.00 0.00 C ATOM 115 CD1 LEU A 9 -8.204 -3.729 -5.998 1.00 0.00 C ATOM 116 CD2 LEU A 9 -6.097 -3.449 -7.316 1.00 0.00 C ATOM 0 H LEU A 9 -9.468 -5.977 -8.809 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.579 -6.488 -9.071 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.753 -6.113 -6.351 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.112 -5.853 -6.909 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.016 -3.966 -8.103 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.376 -2.654 -6.060 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.162 -4.249 -5.965 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.637 -3.954 -5.094 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.283 -2.376 -7.356 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.486 -3.679 -6.443 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.571 -3.760 -8.219 1.00 0.00 H new ATOM 128 N PRO A 10 -6.910 -8.734 -7.699 1.00 0.00 N ATOM 129 CA PRO A 10 -7.188 -10.092 -7.228 1.00 0.00 C ATOM 130 C PRO A 10 -7.989 -10.081 -5.928 1.00 0.00 C ATOM 131 O PRO A 10 -7.858 -9.157 -5.120 1.00 0.00 O ATOM 132 CB PRO A 10 -5.793 -10.694 -6.997 1.00 0.00 C ATOM 133 CG PRO A 10 -4.854 -9.804 -7.735 1.00 0.00 C ATOM 134 CD PRO A 10 -5.472 -8.439 -7.697 1.00 0.00 C ATOM 0 HA PRO A 10 -7.787 -10.660 -7.939 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.550 -10.728 -5.935 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.740 -11.717 -7.369 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -3.869 -9.801 -7.268 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -4.718 -10.144 -8.762 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.174 -7.884 -6.807 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.181 -7.839 -8.559 1.00 0.00 H new ATOM 142 N PRO A 11 -8.844 -11.098 -5.722 1.00 0.00 N ATOM 143 CA PRO A 11 -9.653 -11.223 -4.505 1.00 0.00 C ATOM 144 C PRO A 11 -8.812 -11.091 -3.242 1.00 0.00 C ATOM 145 O PRO A 11 -7.883 -11.869 -3.015 1.00 0.00 O ATOM 146 CB PRO A 11 -10.244 -12.626 -4.614 1.00 0.00 C ATOM 147 CG PRO A 11 -10.287 -12.904 -6.076 1.00 0.00 C ATOM 148 CD PRO A 11 -9.094 -12.204 -6.665 1.00 0.00 C ATOM 0 HA PRO A 11 -10.406 -10.438 -4.429 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.629 -13.357 -4.090 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -11.239 -12.672 -4.172 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -10.246 -13.976 -6.271 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -11.213 -12.535 -6.517 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.234 -12.870 -6.740 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -9.300 -11.836 -7.670 1.00 0.00 H new ATOM 156 N GLY A 12 -9.130 -10.095 -2.433 1.00 0.00 N ATOM 157 CA GLY A 12 -8.371 -9.849 -1.228 1.00 0.00 C ATOM 158 C GLY A 12 -7.799 -8.449 -1.197 1.00 0.00 C ATOM 159 O GLY A 12 -7.525 -7.907 -0.129 1.00 0.00 O ATOM 0 H GLY A 12 -9.904 -9.450 -2.591 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.011 -9.999 -0.359 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.560 -10.574 -1.155 1.00 0.00 H new ATOM 163 N TRP A 13 -7.618 -7.860 -2.369 1.00 0.00 N ATOM 164 CA TRP A 13 -7.068 -6.517 -2.465 1.00 0.00 C ATOM 165 C TRP A 13 -8.156 -5.470 -2.280 1.00 0.00 C ATOM 166 O TRP A 13 -9.182 -5.489 -2.964 1.00 0.00 O ATOM 167 CB TRP A 13 -6.365 -6.325 -3.805 1.00 0.00 C ATOM 168 CG TRP A 13 -5.019 -6.967 -3.841 1.00 0.00 C ATOM 169 CD1 TRP A 13 -4.727 -8.215 -4.297 1.00 0.00 C ATOM 170 CD2 TRP A 13 -3.786 -6.401 -3.389 1.00 0.00 C ATOM 171 NE1 TRP A 13 -3.385 -8.460 -4.167 1.00 0.00 N ATOM 172 CE2 TRP A 13 -2.784 -7.362 -3.609 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.430 -5.173 -2.823 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.449 -7.134 -3.282 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -2.107 -4.948 -2.497 1.00 0.00 C ATOM 176 CH2 TRP A 13 -1.128 -5.924 -2.728 1.00 0.00 C ATOM 0 H TRP A 13 -7.844 -8.290 -3.266 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.337 -6.391 -1.666 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -6.984 -6.742 -4.599 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -6.261 -5.259 -4.008 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -5.447 -8.911 -4.702 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.910 -9.320 -4.441 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.177 -4.414 -2.644 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -0.694 -7.885 -3.459 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -1.822 -4.004 -2.057 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.101 -5.718 -2.464 1.00 0.00 H new ATOM 187 N GLU A 14 -7.927 -4.567 -1.342 1.00 0.00 N ATOM 188 CA GLU A 14 -8.887 -3.526 -1.027 1.00 0.00 C ATOM 189 C GLU A 14 -8.224 -2.154 -1.082 1.00 0.00 C ATOM 190 O GLU A 14 -7.241 -1.906 -0.384 1.00 0.00 O ATOM 191 CB GLU A 14 -9.467 -3.783 0.368 1.00 0.00 C ATOM 192 CG GLU A 14 -9.966 -2.539 1.079 1.00 0.00 C ATOM 193 CD GLU A 14 -11.188 -2.801 1.928 1.00 0.00 C ATOM 194 OE1 GLU A 14 -11.169 -3.771 2.720 1.00 0.00 O ATOM 195 OE2 GLU A 14 -12.165 -2.034 1.816 1.00 0.00 O ATOM 0 H GLU A 14 -7.076 -4.535 -0.781 1.00 0.00 H new ATOM 0 HA GLU A 14 -9.691 -3.542 -1.763 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -10.291 -4.492 0.281 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -8.703 -4.257 0.984 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -9.170 -2.142 1.709 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -10.200 -1.773 0.340 1.00 0.00 H new ATOM 202 N MET A 15 -8.749 -1.271 -1.921 1.00 0.00 N ATOM 203 CA MET A 15 -8.249 0.096 -1.980 1.00 0.00 C ATOM 204 C MET A 15 -8.997 0.979 -0.990 1.00 0.00 C ATOM 205 O MET A 15 -10.226 1.049 -1.001 1.00 0.00 O ATOM 206 CB MET A 15 -8.349 0.683 -3.398 1.00 0.00 C ATOM 207 CG MET A 15 -9.767 0.812 -3.933 1.00 0.00 C ATOM 208 SD MET A 15 -9.960 2.193 -5.079 1.00 0.00 S ATOM 209 CE MET A 15 -11.275 3.108 -4.276 1.00 0.00 C ATOM 0 H MET A 15 -9.514 -1.474 -2.565 1.00 0.00 H new ATOM 0 HA MET A 15 -7.194 0.069 -1.708 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.882 1.668 -3.403 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.774 0.055 -4.078 1.00 0.00 H new ATOM 0 HG2 MET A 15 -10.046 -0.114 -4.437 1.00 0.00 H new ATOM 0 HG3 MET A 15 -10.455 0.940 -3.098 1.00 0.00 H new ATOM 0 HE1 MET A 15 -11.512 3.995 -4.863 1.00 0.00 H new ATOM 0 HE2 MET A 15 -12.161 2.478 -4.197 1.00 0.00 H new ATOM 0 HE3 MET A 15 -10.953 3.408 -3.279 1.00 0.00 H new ATOM 219 N ARG A 16 -8.251 1.620 -0.114 1.00 0.00 N ATOM 220 CA ARG A 16 -8.818 2.560 0.835 1.00 0.00 C ATOM 221 C ARG A 16 -8.053 3.868 0.764 1.00 0.00 C ATOM 222 O ARG A 16 -6.848 3.870 0.549 1.00 0.00 O ATOM 223 CB ARG A 16 -8.765 1.989 2.255 1.00 0.00 C ATOM 224 CG ARG A 16 -9.759 0.862 2.497 1.00 0.00 C ATOM 225 CD ARG A 16 -9.541 0.206 3.851 1.00 0.00 C ATOM 226 NE ARG A 16 -9.545 1.189 4.932 1.00 0.00 N ATOM 227 CZ ARG A 16 -9.947 0.940 6.179 1.00 0.00 C ATOM 228 NH1 ARG A 16 -10.357 -0.276 6.524 1.00 0.00 N ATOM 229 NH2 ARG A 16 -9.946 1.918 7.075 1.00 0.00 N ATOM 0 H ARG A 16 -7.240 1.506 -0.038 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.863 2.738 0.580 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.758 1.622 2.453 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.958 2.791 2.967 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.775 1.253 2.441 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.661 0.114 1.710 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -10.322 -0.533 4.028 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.591 -0.329 3.848 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.218 2.131 4.718 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -10.366 -1.026 5.833 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.663 -0.459 7.480 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.639 2.854 6.808 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.252 1.735 8.031 1.00 0.00 H new ATOM 243 N ILE A 17 -8.744 4.980 0.921 1.00 0.00 N ATOM 244 CA ILE A 17 -8.091 6.278 0.844 1.00 0.00 C ATOM 245 C ILE A 17 -7.598 6.713 2.220 1.00 0.00 C ATOM 246 O ILE A 17 -8.362 6.751 3.187 1.00 0.00 O ATOM 247 CB ILE A 17 -9.009 7.373 0.253 1.00 0.00 C ATOM 248 CG1 ILE A 17 -10.100 6.769 -0.647 1.00 0.00 C ATOM 249 CG2 ILE A 17 -8.177 8.380 -0.527 1.00 0.00 C ATOM 250 CD1 ILE A 17 -9.597 6.276 -1.990 1.00 0.00 C ATOM 0 H ILE A 17 -9.747 5.015 1.101 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.244 6.159 0.169 1.00 0.00 H new ATOM 0 HB ILE A 17 -9.507 7.880 1.080 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.570 5.938 -0.121 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -10.873 7.519 -0.814 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -8.830 9.149 -0.941 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.448 8.843 0.138 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.656 7.871 -1.338 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -10.429 5.866 -2.562 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -9.154 7.106 -2.540 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.846 5.501 -1.835 1.00 0.00 H new ATOM 262 N ALA A 18 -6.310 7.016 2.299 1.00 0.00 N ATOM 263 CA ALA A 18 -5.693 7.451 3.543 1.00 0.00 C ATOM 264 C ALA A 18 -5.781 8.976 3.677 1.00 0.00 C ATOM 265 O ALA A 18 -6.064 9.663 2.695 1.00 0.00 O ATOM 266 CB ALA A 18 -4.246 6.980 3.585 1.00 0.00 C ATOM 0 H ALA A 18 -5.667 6.968 1.508 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.227 7.011 4.385 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.784 7.306 4.517 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.216 5.892 3.526 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.701 7.404 2.742 1.00 0.00 H new ATOM 272 N PRO A 19 -5.542 9.527 4.889 1.00 0.00 N ATOM 273 CA PRO A 19 -5.660 10.975 5.161 1.00 0.00 C ATOM 274 C PRO A 19 -4.714 11.843 4.326 1.00 0.00 C ATOM 275 O PRO A 19 -4.891 13.057 4.247 1.00 0.00 O ATOM 276 CB PRO A 19 -5.316 11.098 6.651 1.00 0.00 C ATOM 277 CG PRO A 19 -4.579 9.851 6.986 1.00 0.00 C ATOM 278 CD PRO A 19 -5.160 8.786 6.105 1.00 0.00 C ATOM 0 HA PRO A 19 -6.655 11.334 4.900 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.705 11.980 6.842 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -6.217 11.197 7.256 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.510 9.968 6.806 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.699 9.596 8.039 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.434 8.003 5.888 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.020 8.304 6.570 1.00 0.00 H new ATOM 286 N ASN A 20 -3.711 11.229 3.705 1.00 0.00 N ATOM 287 CA ASN A 20 -2.793 11.967 2.835 1.00 0.00 C ATOM 288 C ASN A 20 -3.383 12.085 1.435 1.00 0.00 C ATOM 289 O ASN A 20 -2.783 12.686 0.543 1.00 0.00 O ATOM 290 CB ASN A 20 -1.408 11.303 2.741 1.00 0.00 C ATOM 291 CG ASN A 20 -1.285 10.021 3.539 1.00 0.00 C ATOM 292 OD1 ASN A 20 -2.104 9.113 3.413 1.00 0.00 O ATOM 293 ND2 ASN A 20 -0.252 9.933 4.356 1.00 0.00 N ATOM 0 H ASN A 20 -3.512 10.232 3.785 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.662 12.954 3.279 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.188 11.090 1.695 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.653 12.009 3.088 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.111 9.089 4.911 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.406 10.709 4.432 1.00 0.00 H new ATOM 300 N GLY A 21 -4.553 11.485 1.246 1.00 0.00 N ATOM 301 CA GLY A 21 -5.226 11.550 -0.036 1.00 0.00 C ATOM 302 C GLY A 21 -4.703 10.516 -1.004 1.00 0.00 C ATOM 303 O GLY A 21 -4.839 10.661 -2.216 1.00 0.00 O ATOM 0 H GLY A 21 -5.048 10.953 1.962 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.296 11.402 0.109 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.096 12.544 -0.463 1.00 0.00 H new ATOM 307 N ARG A 22 -4.075 9.481 -0.472 1.00 0.00 N ATOM 308 CA ARG A 22 -3.550 8.409 -1.301 1.00 0.00 C ATOM 309 C ARG A 22 -4.389 7.157 -1.141 1.00 0.00 C ATOM 310 O ARG A 22 -4.562 6.661 -0.024 1.00 0.00 O ATOM 311 CB ARG A 22 -2.098 8.074 -0.946 1.00 0.00 C ATOM 312 CG ARG A 22 -1.236 9.263 -0.553 1.00 0.00 C ATOM 313 CD ARG A 22 -1.272 10.368 -1.603 1.00 0.00 C ATOM 314 NE ARG A 22 -0.767 9.913 -2.899 1.00 0.00 N ATOM 315 CZ ARG A 22 -1.412 10.078 -4.054 1.00 0.00 C ATOM 316 NH1 ARG A 22 -2.603 10.666 -4.081 1.00 0.00 N ATOM 317 NH2 ARG A 22 -0.872 9.640 -5.184 1.00 0.00 N ATOM 0 H ARG A 22 -3.916 9.360 0.528 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.588 8.758 -2.333 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.098 7.358 -0.124 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.637 7.578 -1.800 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.580 9.660 0.402 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.207 8.933 -0.409 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.296 10.725 -1.718 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.677 11.214 -1.259 1.00 0.00 H new ATOM 0 HE ARG A 22 0.136 9.439 -2.920 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.029 10.994 -3.215 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.091 10.789 -4.968 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.037 9.177 -5.169 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.366 9.766 -6.068 1.00 0.00 H new ATOM 331 N PRO A 23 -4.965 6.657 -2.237 1.00 0.00 N ATOM 332 CA PRO A 23 -5.552 5.325 -2.262 1.00 0.00 C ATOM 333 C PRO A 23 -4.501 4.261 -2.005 1.00 0.00 C ATOM 334 O PRO A 23 -3.588 4.070 -2.809 1.00 0.00 O ATOM 335 CB PRO A 23 -6.103 5.186 -3.680 1.00 0.00 C ATOM 336 CG PRO A 23 -6.252 6.587 -4.167 1.00 0.00 C ATOM 337 CD PRO A 23 -5.137 7.359 -3.520 1.00 0.00 C ATOM 0 HA PRO A 23 -6.314 5.198 -1.493 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.424 4.616 -4.315 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -7.059 4.662 -3.684 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.182 6.634 -5.254 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.224 6.997 -3.892 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.227 7.337 -4.120 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.399 8.407 -3.377 1.00 0.00 H new ATOM 345 N PHE A 24 -4.629 3.587 -0.883 1.00 0.00 N ATOM 346 CA PHE A 24 -3.704 2.535 -0.523 1.00 0.00 C ATOM 347 C PHE A 24 -4.421 1.201 -0.552 1.00 0.00 C ATOM 348 O PHE A 24 -5.573 1.083 -0.125 1.00 0.00 O ATOM 349 CB PHE A 24 -3.042 2.797 0.843 1.00 0.00 C ATOM 350 CG PHE A 24 -3.914 2.558 2.047 1.00 0.00 C ATOM 351 CD1 PHE A 24 -3.980 1.308 2.652 1.00 0.00 C ATOM 352 CD2 PHE A 24 -4.653 3.594 2.583 1.00 0.00 C ATOM 353 CE1 PHE A 24 -4.770 1.106 3.765 1.00 0.00 C ATOM 354 CE2 PHE A 24 -5.444 3.396 3.692 1.00 0.00 C ATOM 355 CZ PHE A 24 -5.504 2.152 4.287 1.00 0.00 C ATOM 0 H PHE A 24 -5.369 3.750 -0.201 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.896 2.515 -1.255 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.159 2.164 0.926 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.697 3.831 0.867 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.407 0.487 2.247 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.610 4.572 2.126 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.814 0.131 4.227 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -6.019 4.216 4.097 1.00 0.00 H new ATOM 0 HZ PHE A 24 -6.123 1.998 5.158 1.00 0.00 H new ATOM 365 N PHE A 25 -3.744 0.209 -1.079 1.00 0.00 N ATOM 366 CA PHE A 25 -4.337 -1.087 -1.289 1.00 0.00 C ATOM 367 C PHE A 25 -3.856 -2.045 -0.238 1.00 0.00 C ATOM 368 O PHE A 25 -2.667 -2.370 -0.153 1.00 0.00 O ATOM 369 CB PHE A 25 -4.024 -1.606 -2.694 1.00 0.00 C ATOM 370 CG PHE A 25 -4.580 -0.727 -3.783 1.00 0.00 C ATOM 371 CD1 PHE A 25 -4.102 0.562 -3.963 1.00 0.00 C ATOM 372 CD2 PHE A 25 -5.594 -1.178 -4.611 1.00 0.00 C ATOM 373 CE1 PHE A 25 -4.617 1.382 -4.945 1.00 0.00 C ATOM 374 CE2 PHE A 25 -6.117 -0.360 -5.598 1.00 0.00 C ATOM 375 CZ PHE A 25 -5.628 0.923 -5.763 1.00 0.00 C ATOM 0 H PHE A 25 -2.770 0.278 -1.373 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.420 -0.997 -1.205 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -2.943 -1.684 -2.814 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.431 -2.611 -2.803 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.313 0.930 -3.324 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.981 -2.178 -4.486 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -4.229 2.382 -5.073 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -6.907 -0.724 -6.239 1.00 0.00 H new ATOM 0 HZ PHE A 25 -6.037 1.564 -6.530 1.00 0.00 H new ATOM 385 N ILE A 26 -4.788 -2.473 0.578 1.00 0.00 N ATOM 386 CA ILE A 26 -4.481 -3.364 1.652 1.00 0.00 C ATOM 387 C ILE A 26 -4.878 -4.785 1.265 1.00 0.00 C ATOM 388 O ILE A 26 -6.052 -5.099 1.050 1.00 0.00 O ATOM 389 CB ILE A 26 -5.139 -2.889 2.976 1.00 0.00 C ATOM 390 CG1 ILE A 26 -4.528 -3.630 4.164 1.00 0.00 C ATOM 391 CG2 ILE A 26 -6.655 -3.006 2.949 1.00 0.00 C ATOM 392 CD1 ILE A 26 -5.234 -4.913 4.549 1.00 0.00 C ATOM 0 H ILE A 26 -5.772 -2.212 0.511 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.406 -3.361 1.835 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.927 -1.826 3.090 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.488 -3.860 3.933 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.523 -2.963 5.026 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.064 -2.661 3.899 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.053 -2.394 2.139 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.937 -4.047 2.790 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.727 -5.366 5.401 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.268 -4.693 4.816 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.216 -5.605 3.707 1.00 0.00 H new ATOM 404 N ASP A 27 -3.870 -5.624 1.108 1.00 0.00 N ATOM 405 CA ASP A 27 -4.079 -7.007 0.733 1.00 0.00 C ATOM 406 C ASP A 27 -4.548 -7.790 1.943 1.00 0.00 C ATOM 407 O ASP A 27 -3.865 -7.846 2.965 1.00 0.00 O ATOM 408 CB ASP A 27 -2.791 -7.615 0.175 1.00 0.00 C ATOM 409 CG ASP A 27 -2.751 -9.117 0.349 1.00 0.00 C ATOM 410 OD1 ASP A 27 -3.616 -9.809 -0.220 1.00 0.00 O ATOM 411 OD2 ASP A 27 -1.861 -9.606 1.073 1.00 0.00 O ATOM 0 H ASP A 27 -2.891 -5.367 1.236 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.840 -7.053 -0.046 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.704 -7.370 -0.884 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.932 -7.169 0.677 1.00 0.00 H new ATOM 416 N HIS A 28 -5.723 -8.376 1.835 1.00 0.00 N ATOM 417 CA HIS A 28 -6.326 -9.074 2.958 1.00 0.00 C ATOM 418 C HIS A 28 -5.917 -10.542 2.986 1.00 0.00 C ATOM 419 O HIS A 28 -6.300 -11.278 3.894 1.00 0.00 O ATOM 420 CB HIS A 28 -7.851 -8.941 2.903 1.00 0.00 C ATOM 421 CG HIS A 28 -8.351 -7.598 3.350 1.00 0.00 C ATOM 422 ND1 HIS A 28 -8.416 -7.216 4.673 1.00 0.00 N ATOM 423 CD2 HIS A 28 -8.803 -6.540 2.637 1.00 0.00 C ATOM 424 CE1 HIS A 28 -8.883 -5.983 4.750 1.00 0.00 C ATOM 425 NE2 HIS A 28 -9.129 -5.548 3.529 1.00 0.00 N ATOM 0 H HIS A 28 -6.282 -8.384 0.982 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.963 -8.614 3.877 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.187 -9.124 1.882 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.298 -9.713 3.529 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -8.891 -6.486 1.562 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -9.038 -5.424 5.661 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.499 -4.629 3.288 1.00 0.00 H new ATOM 434 N ASN A 29 -5.127 -10.966 2.004 1.00 0.00 N ATOM 435 CA ASN A 29 -4.670 -12.343 1.941 1.00 0.00 C ATOM 436 C ASN A 29 -3.480 -12.539 2.869 1.00 0.00 C ATOM 437 O ASN A 29 -3.515 -13.362 3.787 1.00 0.00 O ATOM 438 CB ASN A 29 -4.269 -12.710 0.510 1.00 0.00 C ATOM 439 CG ASN A 29 -5.427 -12.658 -0.468 1.00 0.00 C ATOM 440 OD1 ASN A 29 -6.268 -13.556 -0.507 1.00 0.00 O ATOM 441 ND2 ASN A 29 -5.478 -11.606 -1.270 1.00 0.00 N ATOM 0 H ASN A 29 -4.793 -10.374 1.244 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.487 -12.992 2.256 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.487 -12.030 0.173 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.843 -13.713 0.505 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.233 -11.519 -1.950 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.762 -10.882 -1.208 1.00 0.00 H new ATOM 448 N THR A 30 -2.435 -11.758 2.642 1.00 0.00 N ATOM 449 CA THR A 30 -1.208 -11.886 3.408 1.00 0.00 C ATOM 450 C THR A 30 -0.973 -10.651 4.274 1.00 0.00 C ATOM 451 O THR A 30 0.078 -10.507 4.902 1.00 0.00 O ATOM 452 CB THR A 30 0.000 -12.121 2.478 1.00 0.00 C ATOM 453 OG1 THR A 30 0.255 -10.961 1.674 1.00 0.00 O ATOM 454 CG2 THR A 30 -0.251 -13.315 1.571 1.00 0.00 C ATOM 0 H THR A 30 -2.414 -11.027 1.931 1.00 0.00 H new ATOM 0 HA THR A 30 -1.315 -12.751 4.062 1.00 0.00 H new ATOM 0 HB THR A 30 0.870 -12.319 3.104 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.581 -10.658 1.263 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.611 -13.466 0.922 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.409 -14.206 2.178 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.136 -13.130 0.962 1.00 0.00 H new ATOM 462 N LYS A 31 -1.968 -9.762 4.294 1.00 0.00 N ATOM 463 CA LYS A 31 -1.950 -8.564 5.133 1.00 0.00 C ATOM 464 C LYS A 31 -0.805 -7.625 4.749 1.00 0.00 C ATOM 465 O LYS A 31 0.141 -7.423 5.515 1.00 0.00 O ATOM 466 CB LYS A 31 -1.860 -8.948 6.614 1.00 0.00 C ATOM 467 CG LYS A 31 -3.105 -9.646 7.139 1.00 0.00 C ATOM 468 CD LYS A 31 -2.767 -10.993 7.760 1.00 0.00 C ATOM 469 CE LYS A 31 -4.022 -11.750 8.162 1.00 0.00 C ATOM 470 NZ LYS A 31 -4.039 -12.057 9.613 1.00 0.00 N ATOM 0 H LYS A 31 -2.811 -9.854 3.727 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.884 -8.028 4.966 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.999 -9.600 6.760 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.682 -8.049 7.204 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -3.593 -9.014 7.881 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.815 -9.787 6.324 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.193 -11.589 7.050 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.135 -10.843 8.635 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.901 -11.159 7.905 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.085 -12.678 7.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.910 -12.574 9.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.214 -12.642 9.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.005 -11.171 10.156 1.00 0.00 H new ATOM 484 N THR A 32 -0.910 -7.043 3.564 1.00 0.00 N ATOM 485 CA THR A 32 0.087 -6.097 3.082 1.00 0.00 C ATOM 486 C THR A 32 -0.558 -4.744 2.792 1.00 0.00 C ATOM 487 O THR A 32 -1.728 -4.680 2.430 1.00 0.00 O ATOM 488 CB THR A 32 0.772 -6.612 1.803 1.00 0.00 C ATOM 489 OG1 THR A 32 0.620 -8.037 1.695 1.00 0.00 O ATOM 490 CG2 THR A 32 2.249 -6.254 1.800 1.00 0.00 C ATOM 0 H THR A 32 -1.679 -7.210 2.915 1.00 0.00 H new ATOM 0 HA THR A 32 0.838 -5.986 3.864 1.00 0.00 H new ATOM 0 HB THR A 32 0.294 -6.134 0.948 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.312 -8.251 1.483 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.712 -6.628 0.887 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.361 -5.171 1.846 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.735 -6.706 2.665 1.00 0.00 H new ATOM 498 N THR A 33 0.200 -3.669 2.954 1.00 0.00 N ATOM 499 CA THR A 33 -0.318 -2.328 2.703 1.00 0.00 C ATOM 500 C THR A 33 0.576 -1.576 1.717 1.00 0.00 C ATOM 501 O THR A 33 1.698 -1.194 2.049 1.00 0.00 O ATOM 502 CB THR A 33 -0.430 -1.517 4.009 1.00 0.00 C ATOM 503 OG1 THR A 33 0.393 -2.106 5.029 1.00 0.00 O ATOM 504 CG2 THR A 33 -1.874 -1.461 4.480 1.00 0.00 C ATOM 0 H THR A 33 1.173 -3.697 3.257 1.00 0.00 H new ATOM 0 HA THR A 33 -1.313 -2.442 2.273 1.00 0.00 H new ATOM 0 HB THR A 33 -0.086 -0.501 3.814 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.316 -1.583 5.854 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.934 -0.884 5.403 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.488 -0.986 3.715 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.237 -2.473 4.660 1.00 0.00 H new ATOM 512 N THR A 34 0.086 -1.388 0.503 1.00 0.00 N ATOM 513 CA THR A 34 0.845 -0.700 -0.532 1.00 0.00 C ATOM 514 C THR A 34 0.046 0.486 -1.078 1.00 0.00 C ATOM 515 O THR A 34 -1.178 0.448 -1.104 1.00 0.00 O ATOM 516 CB THR A 34 1.221 -1.676 -1.679 1.00 0.00 C ATOM 517 OG1 THR A 34 2.308 -1.153 -2.453 1.00 0.00 O ATOM 518 CG2 THR A 34 0.033 -1.954 -2.589 1.00 0.00 C ATOM 0 H THR A 34 -0.838 -1.703 0.208 1.00 0.00 H new ATOM 0 HA THR A 34 1.767 -0.324 -0.089 1.00 0.00 H new ATOM 0 HB THR A 34 1.527 -2.615 -1.217 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.532 -1.783 -3.170 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.334 -2.641 -3.380 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.774 -2.401 -2.008 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.313 -1.020 -3.032 1.00 0.00 H new ATOM 526 N TRP A 35 0.731 1.542 -1.498 1.00 0.00 N ATOM 527 CA TRP A 35 0.060 2.704 -2.077 1.00 0.00 C ATOM 528 C TRP A 35 -0.046 2.550 -3.582 1.00 0.00 C ATOM 529 O TRP A 35 -0.793 3.260 -4.251 1.00 0.00 O ATOM 530 CB TRP A 35 0.825 3.986 -1.769 1.00 0.00 C ATOM 531 CG TRP A 35 1.193 4.145 -0.331 1.00 0.00 C ATOM 532 CD1 TRP A 35 2.345 3.725 0.261 1.00 0.00 C ATOM 533 CD2 TRP A 35 0.420 4.783 0.692 1.00 0.00 C ATOM 534 NE1 TRP A 35 2.337 4.051 1.588 1.00 0.00 N ATOM 535 CE2 TRP A 35 1.167 4.704 1.881 1.00 0.00 C ATOM 536 CE3 TRP A 35 -0.831 5.414 0.723 1.00 0.00 C ATOM 537 CZ2 TRP A 35 0.705 5.232 3.085 1.00 0.00 C ATOM 538 CZ3 TRP A 35 -1.281 5.933 1.914 1.00 0.00 C ATOM 539 CH2 TRP A 35 -0.520 5.844 3.077 1.00 0.00 C ATOM 0 H TRP A 35 1.747 1.620 -1.450 1.00 0.00 H new ATOM 0 HA TRP A 35 -0.935 2.766 -1.637 1.00 0.00 H new ATOM 0 HB2 TRP A 35 1.734 4.007 -2.370 1.00 0.00 H new ATOM 0 HB3 TRP A 35 0.220 4.840 -2.075 1.00 0.00 H new ATOM 0 HD1 TRP A 35 3.148 3.209 -0.245 1.00 0.00 H new ATOM 0 HE1 TRP A 35 3.081 3.842 2.253 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -1.430 5.491 -0.172 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 1.291 5.161 3.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -2.244 6.420 1.948 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -0.905 6.267 3.993 1.00 0.00 H new ATOM 550 N GLU A 36 0.728 1.623 -4.101 1.00 0.00 N ATOM 551 CA GLU A 36 0.825 1.408 -5.532 1.00 0.00 C ATOM 552 C GLU A 36 0.105 0.120 -5.912 1.00 0.00 C ATOM 553 O GLU A 36 0.580 -0.978 -5.608 1.00 0.00 O ATOM 554 CB GLU A 36 2.299 1.348 -5.941 1.00 0.00 C ATOM 555 CG GLU A 36 3.254 1.405 -4.754 1.00 0.00 C ATOM 556 CD GLU A 36 4.466 2.277 -5.005 1.00 0.00 C ATOM 557 OE1 GLU A 36 4.328 3.519 -4.984 1.00 0.00 O ATOM 558 OE2 GLU A 36 5.569 1.722 -5.196 1.00 0.00 O ATOM 0 H GLU A 36 1.309 0.996 -3.545 1.00 0.00 H new ATOM 0 HA GLU A 36 0.350 2.235 -6.060 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.477 0.429 -6.499 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.517 2.177 -6.614 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.718 1.781 -3.883 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.585 0.395 -4.513 1.00 0.00 H new ATOM 565 N ASP A 37 -1.047 0.264 -6.563 1.00 0.00 N ATOM 566 CA ASP A 37 -1.894 -0.854 -6.899 1.00 0.00 C ATOM 567 C ASP A 37 -1.165 -1.873 -7.758 1.00 0.00 C ATOM 568 O ASP A 37 -0.339 -1.520 -8.605 1.00 0.00 O ATOM 569 CB ASP A 37 -3.160 -0.388 -7.625 1.00 0.00 C ATOM 570 CG ASP A 37 -3.106 1.009 -8.218 1.00 0.00 C ATOM 571 OD1 ASP A 37 -2.709 1.966 -7.520 1.00 0.00 O ATOM 572 OD2 ASP A 37 -3.515 1.158 -9.386 1.00 0.00 O ATOM 0 H ASP A 37 -1.411 1.166 -6.869 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.175 -1.330 -5.959 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -3.377 -1.094 -8.426 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.995 -0.433 -6.925 1.00 0.00 H new ATOM 577 N PRO A 38 -1.499 -3.156 -7.570 1.00 0.00 N ATOM 578 CA PRO A 38 -0.839 -4.253 -8.265 1.00 0.00 C ATOM 579 C PRO A 38 -1.383 -4.454 -9.676 1.00 0.00 C ATOM 580 O PRO A 38 -1.110 -5.465 -10.320 1.00 0.00 O ATOM 581 CB PRO A 38 -1.145 -5.459 -7.380 1.00 0.00 C ATOM 582 CG PRO A 38 -2.440 -5.140 -6.710 1.00 0.00 C ATOM 583 CD PRO A 38 -2.560 -3.634 -6.661 1.00 0.00 C ATOM 0 HA PRO A 38 0.227 -4.075 -8.404 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.223 -6.371 -7.972 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.353 -5.620 -6.648 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -3.275 -5.575 -7.260 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.467 -5.561 -5.705 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.545 -3.302 -6.989 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -2.417 -3.256 -5.649 1.00 0.00 H new ATOM 591 N ARG A 39 -2.168 -3.493 -10.152 1.00 0.00 N ATOM 592 CA ARG A 39 -2.653 -3.526 -11.508 1.00 0.00 C ATOM 593 C ARG A 39 -1.858 -2.545 -12.363 1.00 0.00 C ATOM 594 O ARG A 39 -1.998 -2.501 -13.583 1.00 0.00 O ATOM 595 CB ARG A 39 -4.145 -3.222 -11.544 1.00 0.00 C ATOM 596 CG ARG A 39 -4.457 -1.765 -11.461 1.00 0.00 C ATOM 597 CD ARG A 39 -5.787 -1.526 -10.795 1.00 0.00 C ATOM 598 NE ARG A 39 -5.670 -0.373 -9.951 1.00 0.00 N ATOM 599 CZ ARG A 39 -6.697 0.329 -9.461 1.00 0.00 C ATOM 600 NH1 ARG A 39 -7.947 -0.079 -9.650 1.00 0.00 N ATOM 601 NH2 ARG A 39 -6.468 1.445 -8.778 1.00 0.00 N ATOM 0 H ARG A 39 -2.476 -2.685 -9.611 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.513 -4.525 -11.920 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.568 -3.624 -12.465 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.633 -3.738 -10.717 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -3.672 -1.254 -10.903 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -4.467 -1.336 -12.463 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.564 -1.371 -11.544 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.079 -2.397 -10.209 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.730 -0.064 -9.705 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.130 -0.935 -10.173 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.723 0.464 -9.272 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.511 1.764 -8.629 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.249 1.983 -8.403 1.00 0.00 H new ATOM 615 N LEU A 40 -1.011 -1.761 -11.700 1.00 0.00 N ATOM 616 CA LEU A 40 -0.128 -0.833 -12.386 1.00 0.00 C ATOM 617 C LEU A 40 1.213 -1.498 -12.644 1.00 0.00 C ATOM 618 O LEU A 40 1.746 -1.450 -13.753 1.00 0.00 O ATOM 619 CB LEU A 40 0.088 0.426 -11.547 1.00 0.00 C ATOM 620 CG LEU A 40 -1.053 1.437 -11.578 1.00 0.00 C ATOM 621 CD1 LEU A 40 -0.891 2.436 -10.447 1.00 0.00 C ATOM 622 CD2 LEU A 40 -1.108 2.145 -12.924 1.00 0.00 C ATOM 0 H LEU A 40 -0.921 -1.753 -10.684 1.00 0.00 H new ATOM 0 HA LEU A 40 -0.591 -0.552 -13.332 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.258 0.128 -10.513 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.997 0.919 -11.890 1.00 0.00 H new ATOM 0 HG LEU A 40 -1.996 0.907 -11.441 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.710 3.155 -10.476 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.904 1.910 -9.492 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.057 2.962 -10.559 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -1.929 2.862 -12.925 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.168 2.669 -13.098 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -1.266 1.412 -13.715 1.00 0.00 H new ATOM 634 N LYS A 41 1.744 -2.131 -11.609 1.00 0.00 N ATOM 635 CA LYS A 41 3.029 -2.799 -11.695 1.00 0.00 C ATOM 636 C LYS A 41 2.952 -4.154 -11.011 1.00 0.00 C ATOM 637 O LYS A 41 2.512 -4.200 -9.843 1.00 0.00 O ATOM 638 CB LYS A 41 4.129 -1.943 -11.049 1.00 0.00 C ATOM 639 CG LYS A 41 3.603 -0.851 -10.123 1.00 0.00 C ATOM 640 CD LYS A 41 4.212 -0.948 -8.733 1.00 0.00 C ATOM 641 CE LYS A 41 3.315 -1.725 -7.784 1.00 0.00 C ATOM 642 NZ LYS A 41 3.680 -3.165 -7.724 1.00 0.00 N ATOM 643 OXT LYS A 41 3.322 -5.162 -11.642 1.00 0.00 O ATOM 0 H LYS A 41 1.299 -2.195 -10.694 1.00 0.00 H new ATOM 0 HA LYS A 41 3.278 -2.942 -12.747 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.796 -2.594 -10.484 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.725 -1.481 -11.836 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.826 0.127 -10.550 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.518 -0.927 -10.051 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.186 -1.434 -8.795 1.00 0.00 H new ATOM 0 HD3 LYS A 41 4.380 0.054 -8.338 1.00 0.00 H new ATOM 0 HE2 LYS A 41 3.383 -1.292 -6.786 1.00 0.00 H new ATOM 0 HE3 LYS A 41 2.278 -1.627 -8.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 3.626 -3.496 -6.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 3.021 -3.715 -8.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 4.649 -3.293 -8.079 1.00 0.00 H new TER 657 LYS A 41