USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 234 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -129:sc= 0 (180deg=-0.0122) USER MOD Single : A 13 ASN : amide:sc= -0.195 K(o=-0.2,f=-7.8!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.893 K(o=0.89,f=-7.3!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.376 X(o=0.38,f=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 -8.642 -4.527 2.199 1.00 0.00 N ATOM 26 CA LEU A 2 -8.237 -4.079 0.853 1.00 0.00 C ATOM 27 C LEU A 2 -8.969 -4.838 -0.289 1.00 0.00 C ATOM 28 O LEU A 2 -9.516 -5.921 -0.043 1.00 0.00 O ATOM 29 CB LEU A 2 -6.707 -4.262 0.742 1.00 0.00 C ATOM 30 CG LEU A 2 -5.886 -3.325 1.648 1.00 0.00 C ATOM 31 CD1 LEU A 2 -4.482 -3.891 1.842 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.745 -1.939 1.025 1.00 0.00 C ATOM 0 HA LEU A 2 -8.518 -3.033 0.731 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.458 -5.294 0.987 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.408 -4.100 -0.294 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.411 -3.247 2.600 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.906 -3.224 2.484 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.547 -4.875 2.307 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -3.988 -3.979 0.874 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.161 -1.300 1.687 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.240 -2.022 0.063 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.733 -1.503 0.879 1.00 0.00 H new ATOM 44 N PRO A 3 -8.988 -4.310 -1.535 1.00 0.00 N ATOM 45 CA PRO A 3 -9.702 -4.916 -2.669 1.00 0.00 C ATOM 46 C PRO A 3 -9.125 -6.285 -3.102 1.00 0.00 C ATOM 47 O PRO A 3 -8.048 -6.672 -2.636 1.00 0.00 O ATOM 48 CB PRO A 3 -9.648 -3.887 -3.811 1.00 0.00 C ATOM 49 CG PRO A 3 -9.149 -2.595 -3.171 1.00 0.00 C ATOM 50 CD PRO A 3 -8.354 -3.072 -1.965 1.00 0.00 C ATOM 0 HA PRO A 3 -10.729 -5.142 -2.380 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.978 -4.216 -4.605 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.631 -3.748 -4.261 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.527 -2.022 -3.859 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.976 -1.949 -2.875 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.309 -3.238 -2.227 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.368 -2.328 -1.168 1.00 0.00 H new ATOM 58 N PRO A 4 -9.790 -7.027 -4.014 1.00 0.00 N ATOM 59 CA PRO A 4 -9.382 -8.374 -4.419 1.00 0.00 C ATOM 60 C PRO A 4 -7.909 -8.487 -4.854 1.00 0.00 C ATOM 61 O PRO A 4 -7.445 -7.787 -5.757 1.00 0.00 O ATOM 62 CB PRO A 4 -10.349 -8.781 -5.537 1.00 0.00 C ATOM 63 CG PRO A 4 -11.620 -8.015 -5.171 1.00 0.00 C ATOM 64 CD PRO A 4 -11.073 -6.699 -4.626 1.00 0.00 C ATOM 0 HA PRO A 4 -9.437 -9.049 -3.565 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.974 -8.498 -6.521 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.516 -9.858 -5.557 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.262 -7.859 -6.038 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.213 -8.546 -4.427 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.950 -5.966 -5.423 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.755 -6.264 -3.896 1.00 0.00 H new ATOM 72 N GLY A 5 -7.174 -9.383 -4.190 1.00 0.00 N ATOM 73 CA GLY A 5 -5.746 -9.646 -4.411 1.00 0.00 C ATOM 74 C GLY A 5 -4.769 -8.690 -3.714 1.00 0.00 C ATOM 75 O GLY A 5 -3.593 -9.038 -3.587 1.00 0.00 O ATOM 0 H GLY A 5 -7.571 -9.969 -3.455 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.529 -10.661 -4.079 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.553 -9.613 -5.483 1.00 0.00 H new ATOM 79 N TRP A 6 -5.211 -7.523 -3.236 1.00 0.00 N ATOM 80 CA TRP A 6 -4.360 -6.550 -2.539 1.00 0.00 C ATOM 81 C TRP A 6 -4.043 -6.918 -1.084 1.00 0.00 C ATOM 82 O TRP A 6 -4.903 -7.409 -0.348 1.00 0.00 O ATOM 83 CB TRP A 6 -4.966 -5.145 -2.602 1.00 0.00 C ATOM 84 CG TRP A 6 -4.998 -4.498 -3.952 1.00 0.00 C ATOM 85 CD1 TRP A 6 -6.008 -4.605 -4.843 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.910 -3.840 -4.671 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.673 -3.955 -6.012 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.372 -3.504 -5.981 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.588 -3.469 -4.341 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.557 -2.862 -6.921 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.766 -2.806 -5.273 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.245 -2.506 -6.563 1.00 0.00 C ATOM 0 H TRP A 6 -6.182 -7.222 -3.323 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.410 -6.569 -3.074 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.986 -5.195 -2.222 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.405 -4.500 -1.926 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.939 -5.123 -4.666 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.308 -3.825 -6.800 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.201 -3.697 -3.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.932 -2.643 -7.910 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.760 -2.525 -4.996 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.606 -2.004 -7.275 1.00 0.00 H new ATOM 103 N GLU A 7 -2.825 -6.611 -0.639 1.00 0.00 N ATOM 104 CA GLU A 7 -2.383 -6.700 0.757 1.00 0.00 C ATOM 105 C GLU A 7 -1.252 -5.686 1.041 1.00 0.00 C ATOM 106 O GLU A 7 -0.565 -5.233 0.117 1.00 0.00 O ATOM 107 CB GLU A 7 -1.956 -8.154 1.057 1.00 0.00 C ATOM 108 CG GLU A 7 -1.735 -8.472 2.544 1.00 0.00 C ATOM 109 CD GLU A 7 -2.909 -7.996 3.417 1.00 0.00 C ATOM 110 OE1 GLU A 7 -2.742 -6.981 4.134 1.00 0.00 O ATOM 111 OE2 GLU A 7 -4.010 -8.594 3.344 1.00 0.00 O ATOM 0 H GLU A 7 -2.089 -6.281 -1.263 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.205 -6.439 1.424 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.718 -8.829 0.666 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.034 -8.365 0.515 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.603 -9.547 2.669 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.815 -7.996 2.883 1.00 0.00 H new ATOM 118 N LYS A 8 -1.039 -5.317 2.313 1.00 0.00 N ATOM 119 CA LYS A 8 0.123 -4.514 2.733 1.00 0.00 C ATOM 120 C LYS A 8 1.455 -5.249 2.553 1.00 0.00 C ATOM 121 O LYS A 8 1.550 -6.469 2.724 1.00 0.00 O ATOM 122 CB LYS A 8 -0.034 -3.974 4.164 1.00 0.00 C ATOM 123 CG LYS A 8 -0.953 -2.744 4.173 1.00 0.00 C ATOM 124 CD LYS A 8 -1.188 -2.178 5.580 1.00 0.00 C ATOM 125 CE LYS A 8 0.074 -1.517 6.151 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.174 -0.956 7.505 1.00 0.00 N ATOM 0 H LYS A 8 -1.665 -5.565 3.079 1.00 0.00 H new ATOM 0 HA LYS A 8 0.150 -3.657 2.061 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.447 -4.749 4.809 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.943 -3.709 4.569 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.517 -1.968 3.544 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.913 -3.012 3.731 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.997 -1.448 5.547 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.510 -2.980 6.244 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.880 -2.249 6.201 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.406 -0.723 5.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.698 -0.516 7.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.926 -0.240 7.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.467 -1.719 8.148 1.00 0.00 H new ATOM 140 N ARG A 9 2.485 -4.479 2.205 1.00 0.00 N ATOM 141 CA ARG A 9 3.838 -4.923 1.829 1.00 0.00 C ATOM 142 C ARG A 9 4.878 -3.936 2.378 1.00 0.00 C ATOM 143 O ARG A 9 4.528 -2.818 2.764 1.00 0.00 O ATOM 144 CB ARG A 9 3.876 -5.010 0.289 1.00 0.00 C ATOM 145 CG ARG A 9 4.744 -6.143 -0.279 1.00 0.00 C ATOM 146 CD ARG A 9 4.150 -7.527 0.013 1.00 0.00 C ATOM 147 NE ARG A 9 4.840 -8.577 -0.762 1.00 0.00 N ATOM 148 CZ ARG A 9 4.387 -9.790 -1.024 1.00 0.00 C ATOM 149 NH1 ARG A 9 5.077 -10.600 -1.775 1.00 0.00 N ATOM 150 NH2 ARG A 9 3.255 -10.229 -0.552 1.00 0.00 N ATOM 0 H ARG A 9 2.397 -3.463 2.174 1.00 0.00 H new ATOM 0 HA ARG A 9 4.076 -5.899 2.252 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.857 -5.135 -0.077 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.242 -4.061 -0.104 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.848 -6.014 -1.356 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.745 -6.081 0.148 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.232 -7.744 1.078 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.088 -7.529 -0.232 1.00 0.00 H new ATOM 0 HE ARG A 9 5.761 -8.342 -1.133 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.971 -10.299 -2.163 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.724 -11.536 -1.975 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.684 -9.629 0.043 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.940 -11.173 -0.778 1.00 0.00 H new ATOM 164 N MET A 10 6.155 -4.319 2.418 1.00 0.00 N ATOM 165 CA MET A 10 7.215 -3.480 2.995 1.00 0.00 C ATOM 166 C MET A 10 8.598 -3.796 2.407 1.00 0.00 C ATOM 167 O MET A 10 8.973 -4.959 2.237 1.00 0.00 O ATOM 168 CB MET A 10 7.226 -3.636 4.528 1.00 0.00 C ATOM 169 CG MET A 10 8.097 -2.583 5.226 1.00 0.00 C ATOM 170 SD MET A 10 8.235 -2.765 7.025 1.00 0.00 S ATOM 171 CE MET A 10 9.376 -4.173 7.114 1.00 0.00 C ATOM 0 H MET A 10 6.486 -5.213 2.055 1.00 0.00 H new ATOM 0 HA MET A 10 6.995 -2.444 2.736 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.205 -3.564 4.903 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.590 -4.631 4.785 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.098 -2.619 4.795 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.691 -1.595 5.007 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.962 -4.935 7.774 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.515 -4.592 6.118 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.337 -3.838 7.504 1.00 0.00 H new ATOM 181 N PHE A 11 9.353 -2.741 2.102 1.00 0.00 N ATOM 182 CA PHE A 11 10.742 -2.781 1.643 1.00 0.00 C ATOM 183 C PHE A 11 11.783 -3.122 2.724 1.00 0.00 C ATOM 184 O PHE A 11 11.530 -2.941 3.918 1.00 0.00 O ATOM 185 CB PHE A 11 11.072 -1.461 0.931 1.00 0.00 C ATOM 186 CG PHE A 11 10.373 -1.253 -0.398 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.764 -1.984 -1.537 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.339 -0.303 -0.499 1.00 0.00 C ATOM 189 CE1 PHE A 11 10.120 -1.766 -2.769 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.699 -0.083 -1.730 1.00 0.00 C ATOM 191 CZ PHE A 11 9.088 -0.815 -2.866 1.00 0.00 C ATOM 0 H PHE A 11 8.995 -1.788 2.172 1.00 0.00 H new ATOM 0 HA PHE A 11 10.815 -3.618 0.948 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.813 -0.635 1.593 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.149 -1.414 0.769 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.558 -2.712 -1.465 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.037 0.258 0.373 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.418 -2.329 -3.641 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.908 0.649 -1.804 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.595 -0.647 -3.812 1.00 0.00 H new ATOM 201 N ALA A 12 12.986 -3.547 2.322 1.00 0.00 N ATOM 202 CA ALA A 12 14.094 -3.856 3.239 1.00 0.00 C ATOM 203 C ALA A 12 14.583 -2.639 4.063 1.00 0.00 C ATOM 204 O ALA A 12 15.152 -2.809 5.145 1.00 0.00 O ATOM 205 CB ALA A 12 15.235 -4.457 2.409 1.00 0.00 C ATOM 0 H ALA A 12 13.222 -3.688 1.340 1.00 0.00 H new ATOM 0 HA ALA A 12 13.733 -4.566 3.983 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.073 -4.697 3.063 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.887 -5.365 1.916 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.556 -3.737 1.657 1.00 0.00 H new ATOM 211 N ASN A 13 14.338 -1.415 3.579 1.00 0.00 N ATOM 212 CA ASN A 13 14.605 -0.151 4.283 1.00 0.00 C ATOM 213 C ASN A 13 13.534 0.232 5.339 1.00 0.00 C ATOM 214 O ASN A 13 13.703 1.231 6.046 1.00 0.00 O ATOM 215 CB ASN A 13 14.809 0.968 3.236 1.00 0.00 C ATOM 216 CG ASN A 13 13.601 1.222 2.343 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.486 0.831 2.672 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.811 1.890 1.218 1.00 0.00 N ATOM 0 H ASN A 13 13.934 -1.271 2.654 1.00 0.00 H new ATOM 0 HA ASN A 13 15.515 -0.288 4.868 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.063 1.892 3.755 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.662 0.710 2.608 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.031 2.095 0.593 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.752 2.200 0.977 1.00 0.00 H new ATOM 224 N GLY A 14 12.438 -0.532 5.456 1.00 0.00 N ATOM 225 CA GLY A 14 11.339 -0.286 6.398 1.00 0.00 C ATOM 226 C GLY A 14 10.196 0.604 5.877 1.00 0.00 C ATOM 227 O GLY A 14 9.383 1.069 6.681 1.00 0.00 O ATOM 0 H GLY A 14 12.289 -1.361 4.881 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.919 -1.247 6.696 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.752 0.174 7.296 1.00 0.00 H new ATOM 231 N THR A 15 10.093 0.838 4.564 1.00 0.00 N ATOM 232 CA THR A 15 9.037 1.674 3.953 1.00 0.00 C ATOM 233 C THR A 15 7.893 0.760 3.506 1.00 0.00 C ATOM 234 O THR A 15 8.114 -0.242 2.824 1.00 0.00 O ATOM 235 CB THR A 15 9.600 2.427 2.733 1.00 0.00 C ATOM 236 OG1 THR A 15 10.452 3.457 3.184 1.00 0.00 O ATOM 237 CG2 THR A 15 8.545 3.090 1.844 1.00 0.00 C ATOM 0 H THR A 15 10.745 0.451 3.882 1.00 0.00 H new ATOM 0 HA THR A 15 8.677 2.403 4.679 1.00 0.00 H new ATOM 0 HB THR A 15 10.107 1.669 2.136 1.00 0.00 H new ATOM 0 HG1 THR A 15 10.817 3.941 2.414 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.036 3.595 1.012 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.865 2.330 1.457 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.982 3.817 2.429 1.00 0.00 H new ATOM 245 N VAL A 16 6.657 1.121 3.866 1.00 0.00 N ATOM 246 CA VAL A 16 5.435 0.329 3.617 1.00 0.00 C ATOM 247 C VAL A 16 4.768 0.803 2.320 1.00 0.00 C ATOM 248 O VAL A 16 4.775 1.994 1.991 1.00 0.00 O ATOM 249 CB VAL A 16 4.464 0.470 4.812 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.045 -0.060 4.560 1.00 0.00 C ATOM 251 CG2 VAL A 16 5.007 -0.284 6.033 1.00 0.00 C ATOM 0 H VAL A 16 6.467 1.997 4.353 1.00 0.00 H new ATOM 0 HA VAL A 16 5.700 -0.723 3.510 1.00 0.00 H new ATOM 0 HB VAL A 16 4.397 1.546 4.976 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.439 0.083 5.455 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.597 0.482 3.728 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.091 -1.122 4.319 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.313 -0.175 6.866 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.118 -1.340 5.788 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.977 0.127 6.313 1.00 0.00 H new ATOM 261 N TYR A 17 4.170 -0.140 1.591 1.00 0.00 N ATOM 262 CA TYR A 17 3.423 0.077 0.348 1.00 0.00 C ATOM 263 C TYR A 17 2.332 -1.008 0.214 1.00 0.00 C ATOM 264 O TYR A 17 2.175 -1.871 1.083 1.00 0.00 O ATOM 265 CB TYR A 17 4.413 0.061 -0.835 1.00 0.00 C ATOM 266 CG TYR A 17 5.087 -1.265 -1.157 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.203 -1.696 -0.413 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.644 -2.028 -2.258 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.895 -2.865 -0.788 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.320 -3.207 -2.623 1.00 0.00 C ATOM 271 CZ TYR A 17 6.462 -3.616 -1.902 1.00 0.00 C ATOM 272 OH TYR A 17 7.140 -4.733 -2.280 1.00 0.00 O ATOM 0 H TYR A 17 4.193 -1.123 1.863 1.00 0.00 H new ATOM 0 HA TYR A 17 2.923 1.045 0.355 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.881 0.395 -1.726 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.192 0.796 -0.634 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.529 -1.129 0.447 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.782 -1.706 -2.823 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.757 -3.186 -0.223 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.965 -3.798 -3.454 1.00 0.00 H new ATOM 0 HH TYR A 17 6.706 -5.129 -3.064 1.00 0.00 H new ATOM 282 N TYR A 18 1.552 -0.961 -0.866 1.00 0.00 N ATOM 283 CA TYR A 18 0.482 -1.914 -1.179 1.00 0.00 C ATOM 284 C TYR A 18 0.834 -2.772 -2.399 1.00 0.00 C ATOM 285 O TYR A 18 1.373 -2.259 -3.384 1.00 0.00 O ATOM 286 CB TYR A 18 -0.838 -1.160 -1.382 1.00 0.00 C ATOM 287 CG TYR A 18 -1.279 -0.375 -0.160 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.995 -1.012 0.873 1.00 0.00 C ATOM 289 CD2 TYR A 18 -0.939 0.989 -0.043 1.00 0.00 C ATOM 290 CE1 TYR A 18 -2.374 -0.285 2.018 1.00 0.00 C ATOM 291 CE2 TYR A 18 -1.309 1.716 1.104 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.030 1.078 2.139 1.00 0.00 C ATOM 293 OH TYR A 18 -2.389 1.769 3.254 1.00 0.00 O ATOM 0 H TYR A 18 1.650 -0.233 -1.574 1.00 0.00 H new ATOM 0 HA TYR A 18 0.366 -2.598 -0.338 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.731 -0.477 -2.224 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.618 -1.874 -1.647 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.253 -2.057 0.787 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.393 1.477 -0.836 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.930 -0.772 2.806 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.043 2.759 1.193 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.075 2.694 3.180 1.00 0.00 H new ATOM 303 N PHE A 19 0.517 -4.067 -2.355 1.00 0.00 N ATOM 304 CA PHE A 19 0.864 -5.033 -3.400 1.00 0.00 C ATOM 305 C PHE A 19 -0.266 -6.015 -3.732 1.00 0.00 C ATOM 306 O PHE A 19 -0.901 -6.552 -2.823 1.00 0.00 O ATOM 307 CB PHE A 19 2.166 -5.751 -3.023 1.00 0.00 C ATOM 308 CG PHE A 19 2.569 -6.819 -4.016 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.082 -6.399 -5.252 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.401 -8.193 -3.755 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.422 -7.335 -6.236 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.770 -9.137 -4.731 1.00 0.00 C ATOM 313 CZ PHE A 19 3.277 -8.710 -5.973 1.00 0.00 C ATOM 0 H PHE A 19 0.003 -4.482 -1.578 1.00 0.00 H new ATOM 0 HA PHE A 19 1.019 -4.475 -4.323 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.968 -5.017 -2.944 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.051 -6.205 -2.039 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.216 -5.345 -5.446 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.991 -8.520 -2.811 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.794 -7.003 -7.194 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.664 -10.192 -4.527 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.554 -9.436 -6.723 1.00 0.00 H new ATOM 323 N ASN A 20 -0.517 -6.263 -5.020 1.00 0.00 N ATOM 324 CA ASN A 20 -1.511 -7.228 -5.483 1.00 0.00 C ATOM 325 C ASN A 20 -0.842 -8.562 -5.856 1.00 0.00 C ATOM 326 O ASN A 20 -0.069 -8.632 -6.814 1.00 0.00 O ATOM 327 CB ASN A 20 -2.296 -6.623 -6.652 1.00 0.00 C ATOM 328 CG ASN A 20 -3.546 -7.434 -6.940 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.497 -8.637 -7.144 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.698 -6.812 -6.971 1.00 0.00 N ATOM 0 H ASN A 20 -0.027 -5.791 -5.780 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.215 -7.448 -4.680 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.571 -5.594 -6.418 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.666 -6.590 -7.541 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.553 -7.332 -7.165 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.740 -5.807 -6.801 1.00 0.00 H new ATOM 337 N HIS A 21 -1.162 -9.636 -5.131 1.00 0.00 N ATOM 338 CA HIS A 21 -0.551 -10.957 -5.343 1.00 0.00 C ATOM 339 C HIS A 21 -1.066 -11.675 -6.607 1.00 0.00 C ATOM 340 O HIS A 21 -0.367 -12.526 -7.161 1.00 0.00 O ATOM 341 CB HIS A 21 -0.726 -11.805 -4.069 1.00 0.00 C ATOM 342 CG HIS A 21 -1.977 -12.658 -4.021 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.107 -13.937 -4.574 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.132 -12.351 -3.363 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.341 -14.360 -4.252 1.00 0.00 C ATOM 346 NE2 HIS A 21 -3.980 -13.426 -3.526 1.00 0.00 N ATOM 0 H HIS A 21 -1.852 -9.618 -4.380 1.00 0.00 H new ATOM 0 HA HIS A 21 0.513 -10.812 -5.530 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.141 -12.457 -3.965 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.729 -11.138 -3.207 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.342 -11.442 -2.819 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.760 -15.314 -4.536 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.929 -13.500 -3.159 1.00 0.00 H new ATOM 354 N ILE A 22 -2.267 -11.320 -7.086 1.00 0.00 N ATOM 355 CA ILE A 22 -2.927 -11.918 -8.257 1.00 0.00 C ATOM 356 C ILE A 22 -2.404 -11.298 -9.563 1.00 0.00 C ATOM 357 O ILE A 22 -2.175 -12.006 -10.548 1.00 0.00 O ATOM 358 CB ILE A 22 -4.463 -11.725 -8.135 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.981 -12.295 -6.789 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.186 -12.382 -9.323 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.500 -12.222 -6.584 1.00 0.00 C ATOM 0 H ILE A 22 -2.825 -10.583 -6.654 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.698 -12.983 -8.286 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.678 -10.657 -8.155 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.671 -13.337 -6.712 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.495 -11.757 -5.975 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.261 -12.236 -9.220 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.846 -11.927 -10.253 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.964 -13.449 -9.339 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.757 -12.646 -5.613 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.823 -11.182 -6.622 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.001 -12.786 -7.371 1.00 0.00 H new ATOM 373 N THR A 23 -2.190 -9.980 -9.563 1.00 0.00 N ATOM 374 CA THR A 23 -1.862 -9.161 -10.747 1.00 0.00 C ATOM 375 C THR A 23 -0.431 -8.622 -10.817 1.00 0.00 C ATOM 376 O THR A 23 -0.024 -8.079 -11.848 1.00 0.00 O ATOM 377 CB THR A 23 -2.886 -8.030 -10.938 1.00 0.00 C ATOM 378 OG1 THR A 23 -2.602 -6.985 -10.037 1.00 0.00 O ATOM 379 CG2 THR A 23 -4.342 -8.427 -10.692 1.00 0.00 C ATOM 0 H THR A 23 -2.241 -9.426 -8.708 1.00 0.00 H new ATOM 0 HA THR A 23 -1.924 -9.863 -11.579 1.00 0.00 H new ATOM 0 HB THR A 23 -2.790 -7.743 -11.985 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.253 -6.262 -10.159 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.987 -7.563 -10.852 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.624 -9.222 -11.382 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.455 -8.779 -9.667 1.00 0.00 H new ATOM 387 N ASN A 24 0.340 -8.771 -9.735 1.00 0.00 N ATOM 388 CA ASN A 24 1.673 -8.190 -9.521 1.00 0.00 C ATOM 389 C ASN A 24 1.725 -6.643 -9.556 1.00 0.00 C ATOM 390 O ASN A 24 2.815 -6.063 -9.614 1.00 0.00 O ATOM 391 CB ASN A 24 2.724 -8.884 -10.413 1.00 0.00 C ATOM 392 CG ASN A 24 2.796 -10.384 -10.175 1.00 0.00 C ATOM 393 OD1 ASN A 24 3.121 -10.854 -9.093 1.00 0.00 O ATOM 394 ND2 ASN A 24 2.543 -11.188 -11.184 1.00 0.00 N ATOM 0 H ASN A 24 0.035 -9.332 -8.939 1.00 0.00 H new ATOM 0 HA ASN A 24 1.940 -8.404 -8.486 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.486 -8.697 -11.460 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.703 -8.443 -10.225 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.618 -12.198 -11.063 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.272 -10.802 -12.088 1.00 0.00 H new ATOM 401 N ALA A 25 0.575 -5.958 -9.503 1.00 0.00 N ATOM 402 CA ALA A 25 0.509 -4.501 -9.361 1.00 0.00 C ATOM 403 C ALA A 25 1.026 -4.028 -7.983 1.00 0.00 C ATOM 404 O ALA A 25 0.942 -4.755 -6.990 1.00 0.00 O ATOM 405 CB ALA A 25 -0.933 -4.044 -9.615 1.00 0.00 C ATOM 0 H ALA A 25 -0.341 -6.404 -9.558 1.00 0.00 H new ATOM 0 HA ALA A 25 1.167 -4.043 -10.099 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.995 -2.961 -9.512 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.233 -4.330 -10.623 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.597 -4.516 -8.891 1.00 0.00 H new ATOM 411 N SER A 26 1.534 -2.794 -7.910 1.00 0.00 N ATOM 412 CA SER A 26 2.030 -2.170 -6.671 1.00 0.00 C ATOM 413 C SER A 26 1.717 -0.665 -6.616 1.00 0.00 C ATOM 414 O SER A 26 1.679 0.003 -7.654 1.00 0.00 O ATOM 415 CB SER A 26 3.534 -2.416 -6.488 1.00 0.00 C ATOM 416 OG SER A 26 4.304 -1.854 -7.539 1.00 0.00 O ATOM 0 H SER A 26 1.615 -2.186 -8.725 1.00 0.00 H new ATOM 0 HA SER A 26 1.501 -2.645 -5.845 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.856 -1.991 -5.537 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.721 -3.489 -6.437 1.00 0.00 H new ATOM 0 HG SER A 26 5.254 -2.033 -7.380 1.00 0.00 H new ATOM 422 N GLN A 27 1.498 -0.123 -5.412 1.00 0.00 N ATOM 423 CA GLN A 27 1.212 1.302 -5.173 1.00 0.00 C ATOM 424 C GLN A 27 1.739 1.821 -3.828 1.00 0.00 C ATOM 425 O GLN A 27 1.662 1.134 -2.809 1.00 0.00 O ATOM 426 CB GLN A 27 -0.303 1.580 -5.191 1.00 0.00 C ATOM 427 CG GLN A 27 -0.966 1.550 -6.573 1.00 0.00 C ATOM 428 CD GLN A 27 -2.463 1.887 -6.567 1.00 0.00 C ATOM 429 OE1 GLN A 27 -3.154 1.719 -7.565 1.00 0.00 O ATOM 430 NE2 GLN A 27 -3.026 2.440 -5.511 1.00 0.00 N ATOM 0 H GLN A 27 1.515 -0.674 -4.554 1.00 0.00 H new ATOM 0 HA GLN A 27 1.726 1.820 -5.983 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.797 0.845 -4.555 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.480 2.558 -4.744 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.450 2.255 -7.225 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.831 0.559 -7.005 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.479 2.594 -4.664 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.008 2.714 -5.541 1.00 0.00 H new ATOM 439 N PHE A 28 2.205 3.074 -3.810 1.00 0.00 N ATOM 440 CA PHE A 28 2.536 3.809 -2.580 1.00 0.00 C ATOM 441 C PHE A 28 1.332 4.422 -1.835 1.00 0.00 C ATOM 442 O PHE A 28 1.410 4.730 -0.644 1.00 0.00 O ATOM 443 CB PHE A 28 3.663 4.821 -2.832 1.00 0.00 C ATOM 444 CG PHE A 28 5.042 4.199 -2.964 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.793 3.892 -1.813 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.582 3.940 -4.239 1.00 0.00 C ATOM 447 CE1 PHE A 28 7.083 3.342 -1.936 1.00 0.00 C ATOM 448 CE2 PHE A 28 6.869 3.384 -4.361 1.00 0.00 C ATOM 449 CZ PHE A 28 7.621 3.091 -3.211 1.00 0.00 C ATOM 0 H PHE A 28 2.366 3.615 -4.659 1.00 0.00 H new ATOM 0 HA PHE A 28 2.903 3.057 -1.881 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.439 5.377 -3.742 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.679 5.541 -2.014 1.00 0.00 H new ATOM 0 HD1 PHE A 28 5.378 4.079 -0.833 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.007 4.169 -5.124 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.659 3.113 -1.052 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.279 3.182 -5.340 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.612 2.673 -3.306 1.00 0.00 H new ATOM 459 N GLU A 29 0.209 4.575 -2.545 1.00 0.00 N ATOM 460 CA GLU A 29 -1.101 5.020 -2.042 1.00 0.00 C ATOM 461 C GLU A 29 -2.114 3.860 -2.050 1.00 0.00 C ATOM 462 O GLU A 29 -1.985 2.936 -2.859 1.00 0.00 O ATOM 463 CB GLU A 29 -1.563 6.233 -2.879 1.00 0.00 C ATOM 464 CG GLU A 29 -3.033 6.689 -2.782 1.00 0.00 C ATOM 465 CD GLU A 29 -3.529 7.105 -1.379 1.00 0.00 C ATOM 466 OE1 GLU A 29 -4.582 7.782 -1.298 1.00 0.00 O ATOM 467 OE2 GLU A 29 -2.906 6.745 -0.351 1.00 0.00 O ATOM 0 H GLU A 29 0.186 4.381 -3.546 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.023 5.336 -1.002 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.936 7.081 -2.604 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.356 6.009 -3.925 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.175 7.531 -3.459 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.667 5.879 -3.143 1.00 0.00 H new ATOM 474 N ARG A 30 -3.119 3.882 -1.165 1.00 0.00 N ATOM 475 CA ARG A 30 -4.049 2.750 -1.007 1.00 0.00 C ATOM 476 C ARG A 30 -4.813 2.400 -2.306 1.00 0.00 C ATOM 477 O ARG A 30 -5.237 3.302 -3.035 1.00 0.00 O ATOM 478 CB ARG A 30 -4.950 2.902 0.236 1.00 0.00 C ATOM 479 CG ARG A 30 -5.851 4.149 0.361 1.00 0.00 C ATOM 480 CD ARG A 30 -7.027 4.268 -0.624 1.00 0.00 C ATOM 481 NE ARG A 30 -7.799 3.015 -0.764 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.777 2.576 0.005 1.00 0.00 C ATOM 483 NH1 ARG A 30 -9.205 3.227 1.051 1.00 0.00 N ATOM 484 NH2 ARG A 30 -9.342 1.441 -0.280 1.00 0.00 N ATOM 0 H ARG A 30 -3.311 4.670 -0.546 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.435 1.870 -0.813 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.595 2.024 0.284 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.306 2.873 1.115 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.254 4.174 1.373 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.223 5.032 0.246 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.694 5.062 -0.289 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.645 4.563 -1.601 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.545 2.417 -1.551 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.780 4.118 1.306 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.965 2.845 1.614 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.028 0.904 -1.088 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.099 1.087 0.304 1.00 0.00 H new ATOM 498 N PRO A 31 -4.991 1.106 -2.627 1.00 0.00 N ATOM 499 CA PRO A 31 -5.721 0.642 -3.809 1.00 0.00 C ATOM 500 C PRO A 31 -7.245 0.735 -3.647 1.00 0.00 C ATOM 501 O PRO A 31 -7.764 0.719 -2.528 1.00 0.00 O ATOM 502 CB PRO A 31 -5.287 -0.812 -3.994 1.00 0.00 C ATOM 503 CG PRO A 31 -5.019 -1.269 -2.563 1.00 0.00 C ATOM 504 CD PRO A 31 -4.417 -0.029 -1.921 1.00 0.00 C ATOM 0 HA PRO A 31 -5.492 1.267 -4.672 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -6.065 -1.409 -4.470 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.397 -0.892 -4.618 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.934 -1.581 -2.060 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -4.333 -2.115 -2.530 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.652 0.013 -0.858 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.330 -0.033 -2.007 1.00 0.00 H new