USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 246 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 147:sc= -0.0155 (180deg=-0.329) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.149 K(o=-0.15,f=-1.7!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -15.987 9.587 -11.168 1.00 0.00 N ATOM 2 CA LYS A 1 -16.618 8.568 -10.289 1.00 0.00 C ATOM 3 C LYS A 1 -15.643 8.088 -9.218 1.00 0.00 C ATOM 4 O LYS A 1 -14.429 8.094 -9.421 1.00 0.00 O ATOM 5 CB LYS A 1 -17.075 7.393 -11.157 1.00 0.00 C ATOM 6 CG LYS A 1 -18.587 7.259 -11.253 1.00 0.00 C ATOM 7 CD LYS A 1 -19.197 8.400 -12.050 1.00 0.00 C ATOM 8 CE LYS A 1 -20.548 8.813 -11.487 1.00 0.00 C ATOM 9 NZ LYS A 1 -21.531 9.118 -12.564 1.00 0.00 N ATOM 0 H1 LYS A 1 -16.368 9.498 -12.132 1.00 0.00 H new ATOM 0 H2 LYS A 1 -16.193 10.538 -10.800 1.00 0.00 H new ATOM 0 H3 LYS A 1 -14.958 9.439 -11.188 1.00 0.00 H new ATOM 0 HA LYS A 1 -17.473 9.011 -9.779 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -16.665 7.512 -12.160 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -16.662 6.470 -10.751 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -18.840 6.309 -11.724 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -19.016 7.243 -10.251 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -18.521 9.255 -12.040 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -19.312 8.097 -13.091 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -20.938 8.014 -10.856 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -20.423 9.689 -10.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -22.438 9.395 -12.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -21.172 9.898 -13.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -21.670 8.274 -13.156 1.00 0.00 H new ATOM 25 N ARG A 2 -16.183 7.672 -8.077 1.00 0.00 N ATOM 26 CA ARG A 2 -15.362 7.190 -6.973 1.00 0.00 C ATOM 27 C ARG A 2 -15.936 5.900 -6.392 1.00 0.00 C ATOM 28 O ARG A 2 -15.980 5.720 -5.175 1.00 0.00 O ATOM 29 CB ARG A 2 -15.260 8.258 -5.881 1.00 0.00 C ATOM 30 CG ARG A 2 -13.845 8.473 -5.368 1.00 0.00 C ATOM 31 CD ARG A 2 -13.837 9.253 -4.064 1.00 0.00 C ATOM 32 NE ARG A 2 -12.877 8.709 -3.108 1.00 0.00 N ATOM 33 CZ ARG A 2 -11.559 8.708 -3.297 1.00 0.00 C ATOM 34 NH1 ARG A 2 -11.042 9.224 -4.406 1.00 0.00 N ATOM 35 NH2 ARG A 2 -10.756 8.191 -2.378 1.00 0.00 N ATOM 0 H ARG A 2 -17.186 7.659 -7.893 1.00 0.00 H new ATOM 0 HA ARG A 2 -14.364 6.980 -7.358 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -15.643 9.201 -6.270 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -15.901 7.974 -5.046 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -13.361 7.508 -5.219 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -13.263 9.009 -6.117 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -13.595 10.296 -4.267 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -14.835 9.236 -3.625 1.00 0.00 H new ATOM 0 HE ARG A 2 -13.238 8.305 -2.243 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -11.655 9.623 -5.117 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -10.032 9.221 -4.547 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -11.147 7.793 -1.524 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.747 8.191 -2.524 1.00 0.00 H new ATOM 49 N PHE A 3 -16.372 5.006 -7.272 1.00 0.00 N ATOM 50 CA PHE A 3 -16.943 3.732 -6.849 1.00 0.00 C ATOM 51 C PHE A 3 -15.849 2.695 -6.625 1.00 0.00 C ATOM 52 O PHE A 3 -15.437 2.001 -7.556 1.00 0.00 O ATOM 53 CB PHE A 3 -17.940 3.224 -7.892 1.00 0.00 C ATOM 54 CG PHE A 3 -18.974 2.293 -7.330 1.00 0.00 C ATOM 55 CD1 PHE A 3 -18.602 1.091 -6.746 1.00 0.00 C ATOM 56 CD2 PHE A 3 -20.320 2.617 -7.384 1.00 0.00 C ATOM 57 CE1 PHE A 3 -19.551 0.233 -6.227 1.00 0.00 C ATOM 58 CE2 PHE A 3 -21.275 1.762 -6.866 1.00 0.00 C ATOM 59 CZ PHE A 3 -20.890 0.567 -6.288 1.00 0.00 C ATOM 0 H PHE A 3 -16.341 5.139 -8.283 1.00 0.00 H new ATOM 0 HA PHE A 3 -17.466 3.891 -5.906 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -18.441 4.077 -8.349 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -17.395 2.712 -8.685 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -17.557 0.823 -6.697 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -20.627 3.549 -7.836 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -19.247 -0.699 -5.774 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -22.321 2.028 -6.913 1.00 0.00 H new ATOM 0 HZ PHE A 3 -21.634 -0.104 -5.885 1.00 0.00 H new ATOM 69 N TRP A 4 -15.380 2.593 -5.386 1.00 0.00 N ATOM 70 CA TRP A 4 -14.331 1.640 -5.042 1.00 0.00 C ATOM 71 C TRP A 4 -14.143 1.556 -3.529 1.00 0.00 C ATOM 72 O TRP A 4 -13.302 2.253 -2.961 1.00 0.00 O ATOM 73 CB TRP A 4 -13.013 2.039 -5.711 1.00 0.00 C ATOM 74 CG TRP A 4 -11.956 0.994 -5.620 1.00 0.00 C ATOM 75 CD1 TRP A 4 -12.087 -0.207 -5.024 1.00 0.00 C ATOM 76 CD2 TRP A 4 -10.621 1.052 -6.133 1.00 0.00 C ATOM 77 NE1 TRP A 4 -10.919 -0.922 -5.124 1.00 0.00 N ATOM 78 CE2 TRP A 4 -9.999 -0.167 -5.804 1.00 0.00 C ATOM 79 CE3 TRP A 4 -9.891 2.012 -6.838 1.00 0.00 C ATOM 80 CZ2 TRP A 4 -8.683 -0.451 -6.155 1.00 0.00 C ATOM 81 CZ3 TRP A 4 -8.583 1.730 -7.186 1.00 0.00 C ATOM 82 CH2 TRP A 4 -7.991 0.508 -6.845 1.00 0.00 C ATOM 0 H TRP A 4 -15.710 3.158 -4.604 1.00 0.00 H new ATOM 0 HA TRP A 4 -14.634 0.658 -5.406 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -13.202 2.262 -6.761 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -12.645 2.956 -5.251 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -12.984 -0.558 -4.536 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -10.762 -1.859 -4.754 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -10.340 2.957 -7.106 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -8.224 -1.393 -5.893 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -8.008 2.465 -7.730 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -6.967 0.318 -7.132 1.00 0.00 H new ATOM 93 N PRO A 5 -14.927 0.697 -2.854 1.00 0.00 N ATOM 94 CA PRO A 5 -14.844 0.525 -1.402 1.00 0.00 C ATOM 95 C PRO A 5 -13.630 -0.299 -0.982 1.00 0.00 C ATOM 96 O PRO A 5 -13.767 -1.344 -0.344 1.00 0.00 O ATOM 97 CB PRO A 5 -16.137 -0.217 -1.067 1.00 0.00 C ATOM 98 CG PRO A 5 -16.447 -1.000 -2.295 1.00 0.00 C ATOM 99 CD PRO A 5 -15.957 -0.173 -3.456 1.00 0.00 C ATOM 0 HA PRO A 5 -14.731 1.476 -0.881 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -16.008 -0.869 -0.203 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -16.942 0.477 -0.825 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -15.952 -1.971 -2.273 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -17.517 -1.189 -2.376 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -15.541 -0.798 -4.246 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -16.763 0.410 -3.901 1.00 0.00 H new ATOM 107 N LEU A 6 -12.444 0.178 -1.343 1.00 0.00 N ATOM 108 CA LEU A 6 -11.206 -0.516 -1.003 1.00 0.00 C ATOM 109 C LEU A 6 -10.004 0.409 -1.161 1.00 0.00 C ATOM 110 O LEU A 6 -8.905 -0.036 -1.491 1.00 0.00 O ATOM 111 CB LEU A 6 -11.035 -1.753 -1.887 1.00 0.00 C ATOM 112 CG LEU A 6 -10.188 -2.871 -1.280 1.00 0.00 C ATOM 113 CD1 LEU A 6 -10.975 -3.614 -0.210 1.00 0.00 C ATOM 114 CD2 LEU A 6 -9.718 -3.832 -2.362 1.00 0.00 C ATOM 0 H LEU A 6 -12.313 1.041 -1.870 1.00 0.00 H new ATOM 0 HA LEU A 6 -11.265 -0.828 0.040 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -12.022 -2.152 -2.121 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.583 -1.447 -2.830 1.00 0.00 H new ATOM 0 HG LEU A 6 -9.310 -2.424 -0.813 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.357 -4.407 0.212 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -11.262 -2.919 0.579 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -11.871 -4.049 -0.653 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.116 -4.621 -1.911 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -10.583 -4.273 -2.858 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.118 -3.291 -3.093 1.00 0.00 H new ATOM 126 N VAL A 7 -10.222 1.698 -0.925 1.00 0.00 N ATOM 127 CA VAL A 7 -9.160 2.689 -1.042 1.00 0.00 C ATOM 128 C VAL A 7 -8.220 2.661 0.165 1.00 0.00 C ATOM 129 O VAL A 7 -6.999 2.657 0.001 1.00 0.00 O ATOM 130 CB VAL A 7 -9.731 4.112 -1.198 1.00 0.00 C ATOM 131 CG1 VAL A 7 -8.626 5.092 -1.561 1.00 0.00 C ATOM 132 CG2 VAL A 7 -10.837 4.134 -2.242 1.00 0.00 C ATOM 0 H VAL A 7 -11.127 2.081 -0.651 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.595 2.427 -1.937 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.159 4.418 -0.244 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.047 6.092 -1.667 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -7.872 5.098 -0.774 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.166 4.790 -2.502 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.227 5.147 -2.337 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -10.438 3.807 -3.202 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.640 3.463 -1.936 1.00 0.00 H new ATOM 142 N PRO A 8 -8.765 2.649 1.396 1.00 0.00 N ATOM 143 CA PRO A 8 -7.948 2.631 2.613 1.00 0.00 C ATOM 144 C PRO A 8 -7.339 1.261 2.902 1.00 0.00 C ATOM 145 O PRO A 8 -6.586 1.101 3.864 1.00 0.00 O ATOM 146 CB PRO A 8 -8.943 3.016 3.708 1.00 0.00 C ATOM 147 CG PRO A 8 -10.260 2.537 3.205 1.00 0.00 C ATOM 148 CD PRO A 8 -10.211 2.663 1.704 1.00 0.00 C ATOM 0 HA PRO A 8 -7.092 3.301 2.533 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.687 2.547 4.658 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.951 4.093 3.876 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.437 1.504 3.503 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.074 3.132 3.619 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.732 1.839 1.216 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.684 3.585 1.364 1.00 0.00 H new ATOM 156 N VAL A 9 -7.662 0.274 2.071 1.00 0.00 N ATOM 157 CA VAL A 9 -7.136 -1.076 2.253 1.00 0.00 C ATOM 158 C VAL A 9 -5.947 -1.330 1.335 1.00 0.00 C ATOM 159 O VAL A 9 -5.002 -2.024 1.706 1.00 0.00 O ATOM 160 CB VAL A 9 -8.205 -2.152 1.980 1.00 0.00 C ATOM 161 CG1 VAL A 9 -7.875 -3.432 2.732 1.00 0.00 C ATOM 162 CG2 VAL A 9 -9.594 -1.650 2.354 1.00 0.00 C ATOM 0 H VAL A 9 -8.282 0.382 1.269 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.821 -1.145 3.294 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.204 -2.369 0.912 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.640 -4.181 2.528 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -6.905 -3.806 2.405 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.844 -3.227 3.802 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.329 -2.429 2.151 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.616 -1.397 3.414 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.832 -0.764 1.765 1.00 0.00 H new ATOM 172 N ALA A 10 -6.003 -0.764 0.133 1.00 0.00 N ATOM 173 CA ALA A 10 -4.930 -0.931 -0.841 1.00 0.00 C ATOM 174 C ALA A 10 -3.576 -0.593 -0.229 1.00 0.00 C ATOM 175 O ALA A 10 -2.548 -1.138 -0.630 1.00 0.00 O ATOM 176 CB ALA A 10 -5.184 -0.064 -2.064 1.00 0.00 C ATOM 0 H ALA A 10 -6.779 -0.186 -0.189 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.914 -1.977 -1.147 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.374 -0.200 -2.781 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.129 -0.352 -2.525 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.231 0.983 -1.764 1.00 0.00 H new ATOM 182 N ILE A 11 -3.583 0.304 0.751 1.00 0.00 N ATOM 183 CA ILE A 11 -2.355 0.711 1.422 1.00 0.00 C ATOM 184 C ILE A 11 -2.067 -0.176 2.633 1.00 0.00 C ATOM 185 O ILE A 11 -1.272 0.182 3.501 1.00 0.00 O ATOM 186 CB ILE A 11 -2.421 2.184 1.879 1.00 0.00 C ATOM 187 CG1 ILE A 11 -2.942 3.073 0.746 1.00 0.00 C ATOM 188 CG2 ILE A 11 -1.053 2.658 2.344 1.00 0.00 C ATOM 189 CD1 ILE A 11 -3.964 4.093 1.198 1.00 0.00 C ATOM 0 H ILE A 11 -4.425 0.763 1.098 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.549 0.602 0.696 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.113 2.255 2.718 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.101 3.593 0.287 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.386 2.443 -0.024 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.117 3.698 2.663 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.719 2.043 3.179 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.340 2.573 1.524 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.288 4.687 0.343 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.823 3.580 1.630 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.518 4.748 1.946 1.00 0.00 H new ATOM 201 N ASN A 12 -2.713 -1.337 2.683 1.00 0.00 N ATOM 202 CA ASN A 12 -2.514 -2.272 3.782 1.00 0.00 C ATOM 203 C ASN A 12 -1.696 -3.473 3.318 1.00 0.00 C ATOM 204 O ASN A 12 -0.941 -4.060 4.092 1.00 0.00 O ATOM 205 CB ASN A 12 -3.864 -2.736 4.327 1.00 0.00 C ATOM 206 CG ASN A 12 -3.721 -3.714 5.479 1.00 0.00 C ATOM 207 OD1 ASN A 12 -3.299 -3.344 6.573 1.00 0.00 O ATOM 208 ND2 ASN A 12 -4.074 -4.970 5.234 1.00 0.00 N ATOM 0 H ASN A 12 -3.377 -1.651 1.976 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.967 -1.764 4.576 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.435 -1.869 4.659 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.434 -3.205 3.525 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -4.000 -5.673 5.969 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.419 -5.232 4.311 1.00 0.00 H new ATOM 215 N THR A 13 -1.856 -3.831 2.048 1.00 0.00 N ATOM 216 CA THR A 13 -1.137 -4.963 1.474 1.00 0.00 C ATOM 217 C THR A 13 -0.217 -4.518 0.337 1.00 0.00 C ATOM 218 O THR A 13 0.744 -5.212 0.004 1.00 0.00 O ATOM 219 CB THR A 13 -2.125 -6.012 0.963 1.00 0.00 C ATOM 220 OG1 THR A 13 -3.080 -6.329 1.961 1.00 0.00 O ATOM 221 CG2 THR A 13 -1.459 -7.304 0.537 1.00 0.00 C ATOM 0 H THR A 13 -2.478 -3.353 1.396 1.00 0.00 H new ATOM 0 HA THR A 13 -0.520 -5.400 2.259 1.00 0.00 H new ATOM 0 HB THR A 13 -2.600 -5.562 0.091 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.704 -7.000 1.615 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.216 -8.005 0.185 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.751 -7.101 -0.267 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.930 -7.738 1.386 1.00 0.00 H new ATOM 229 N VAL A 14 -0.513 -3.364 -0.256 1.00 0.00 N ATOM 230 CA VAL A 14 0.296 -2.844 -1.351 1.00 0.00 C ATOM 231 C VAL A 14 1.347 -1.865 -0.840 1.00 0.00 C ATOM 232 O VAL A 14 2.379 -1.653 -1.479 1.00 0.00 O ATOM 233 CB VAL A 14 -0.572 -2.141 -2.416 1.00 0.00 C ATOM 234 CG1 VAL A 14 0.229 -1.906 -3.687 1.00 0.00 C ATOM 235 CG2 VAL A 14 -1.823 -2.957 -2.710 1.00 0.00 C ATOM 0 H VAL A 14 -1.304 -2.775 0.003 1.00 0.00 H new ATOM 0 HA VAL A 14 0.791 -3.700 -1.809 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.881 -1.172 -2.024 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.399 -1.409 -4.426 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.091 -1.278 -3.463 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.570 -2.862 -4.084 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.422 -2.445 -3.463 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.537 -3.941 -3.081 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.407 -3.070 -1.797 1.00 0.00 H new ATOM 245 N ALA A 15 1.079 -1.270 0.318 1.00 0.00 N ATOM 246 CA ALA A 15 1.996 -0.315 0.920 1.00 0.00 C ATOM 247 C ALA A 15 3.290 -0.989 1.359 1.00 0.00 C ATOM 248 O ALA A 15 4.379 -0.454 1.161 1.00 0.00 O ATOM 249 CB ALA A 15 1.332 0.373 2.101 1.00 0.00 C ATOM 0 H ALA A 15 0.230 -1.435 0.858 1.00 0.00 H new ATOM 0 HA ALA A 15 2.248 0.432 0.167 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.027 1.086 2.545 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.440 0.899 1.761 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.052 -0.372 2.846 1.00 0.00 H new ATOM 255 N ALA A 16 3.159 -2.164 1.960 1.00 0.00 N ATOM 256 CA ALA A 16 4.317 -2.913 2.432 1.00 0.00 C ATOM 257 C ALA A 16 5.188 -3.374 1.270 1.00 0.00 C ATOM 258 O ALA A 16 6.416 -3.305 1.336 1.00 0.00 O ATOM 259 CB ALA A 16 3.873 -4.104 3.266 1.00 0.00 C ATOM 0 H ALA A 16 2.263 -2.619 2.132 1.00 0.00 H new ATOM 0 HA ALA A 16 4.915 -2.249 3.056 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.749 -4.653 3.611 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.302 -3.753 4.126 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.249 -4.760 2.660 1.00 0.00 H new ATOM 265 N GLY A 17 4.545 -3.845 0.210 1.00 0.00 N ATOM 266 CA GLY A 17 5.275 -4.312 -0.953 1.00 0.00 C ATOM 267 C GLY A 17 5.986 -3.190 -1.682 1.00 0.00 C ATOM 268 O GLY A 17 7.207 -3.220 -1.843 1.00 0.00 O ATOM 0 H GLY A 17 3.530 -3.912 0.134 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.005 -5.060 -0.643 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.585 -4.805 -1.637 1.00 0.00 H new ATOM 272 N ILE A 18 5.223 -2.197 -2.126 1.00 0.00 N ATOM 273 CA ILE A 18 5.786 -1.060 -2.844 1.00 0.00 C ATOM 274 C ILE A 18 6.767 -0.287 -1.966 1.00 0.00 C ATOM 275 O ILE A 18 7.759 0.252 -2.456 1.00 0.00 O ATOM 276 CB ILE A 18 4.682 -0.102 -3.334 1.00 0.00 C ATOM 277 CG1 ILE A 18 3.649 -0.864 -4.164 1.00 0.00 C ATOM 278 CG2 ILE A 18 5.284 1.036 -4.147 1.00 0.00 C ATOM 279 CD1 ILE A 18 4.217 -1.471 -5.429 1.00 0.00 C ATOM 0 H ILE A 18 4.212 -2.157 -2.001 1.00 0.00 H new ATOM 0 HA ILE A 18 6.316 -1.461 -3.708 1.00 0.00 H new ATOM 0 HB ILE A 18 4.183 0.325 -2.464 1.00 0.00 H new ATOM 0 HG12 ILE A 18 3.217 -1.656 -3.553 1.00 0.00 H new ATOM 0 HG13 ILE A 18 2.837 -0.187 -4.429 1.00 0.00 H new ATOM 0 HG21 ILE A 18 4.490 1.702 -4.484 1.00 0.00 H new ATOM 0 HG22 ILE A 18 5.986 1.594 -3.528 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.807 0.628 -5.012 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.428 -1.996 -5.967 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.623 -0.681 -6.061 1.00 0.00 H new ATOM 0 HD13 ILE A 18 5.010 -2.174 -5.171 1.00 0.00 H new ATOM 291 N ASN A 19 6.482 -0.237 -0.671 1.00 0.00 N ATOM 292 CA ASN A 19 7.340 0.472 0.272 1.00 0.00 C ATOM 293 C ASN A 19 8.239 -0.500 1.033 1.00 0.00 C ATOM 294 O ASN A 19 8.330 -0.449 2.259 1.00 0.00 O ATOM 295 CB ASN A 19 6.492 1.281 1.257 1.00 0.00 C ATOM 296 CG ASN A 19 7.275 2.407 1.901 1.00 0.00 C ATOM 297 OD1 ASN A 19 8.460 2.263 2.201 1.00 0.00 O ATOM 298 ND2 ASN A 19 6.613 3.538 2.118 1.00 0.00 N ATOM 0 H ASN A 19 5.665 -0.678 -0.249 1.00 0.00 H new ATOM 0 HA ASN A 19 7.974 1.153 -0.296 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.629 1.694 0.735 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.109 0.618 2.033 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.087 4.332 2.550 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.631 3.613 1.853 1.00 0.00 H new ATOM 305 N LEU A 20 8.904 -1.385 0.296 1.00 0.00 N ATOM 306 CA LEU A 20 9.797 -2.364 0.902 1.00 0.00 C ATOM 307 C LEU A 20 11.209 -2.233 0.342 1.00 0.00 C ATOM 308 O LEU A 20 12.135 -1.848 1.056 1.00 0.00 O ATOM 309 CB LEU A 20 9.269 -3.784 0.669 1.00 0.00 C ATOM 310 CG LEU A 20 9.120 -4.635 1.930 1.00 0.00 C ATOM 311 CD1 LEU A 20 7.991 -5.640 1.768 1.00 0.00 C ATOM 312 CD2 LEU A 20 10.427 -5.346 2.248 1.00 0.00 C ATOM 0 H LEU A 20 8.841 -1.443 -0.720 1.00 0.00 H new ATOM 0 HA LEU A 20 9.833 -2.171 1.974 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.299 -3.718 0.177 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.941 -4.297 -0.019 1.00 0.00 H new ATOM 0 HG LEU A 20 8.874 -3.976 2.763 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.901 -6.236 2.676 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.056 -5.110 1.588 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.206 -6.295 0.924 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.304 -5.948 3.149 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.702 -5.992 1.414 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.213 -4.608 2.409 1.00 0.00 H new ATOM 324 N TYR A 21 11.368 -2.548 -0.940 1.00 0.00 N ATOM 325 CA TYR A 21 12.669 -2.456 -1.593 1.00 0.00 C ATOM 326 C TYR A 21 13.318 -1.106 -1.313 1.00 0.00 C ATOM 327 O TYR A 21 14.405 -1.035 -0.741 1.00 0.00 O ATOM 328 CB TYR A 21 12.523 -2.660 -3.100 1.00 0.00 C ATOM 329 CG TYR A 21 13.695 -3.375 -3.730 1.00 0.00 C ATOM 330 CD1 TYR A 21 13.745 -4.763 -3.779 1.00 0.00 C ATOM 331 CD2 TYR A 21 14.753 -2.661 -4.280 1.00 0.00 C ATOM 332 CE1 TYR A 21 14.815 -5.418 -4.354 1.00 0.00 C ATOM 333 CE2 TYR A 21 15.827 -3.311 -4.858 1.00 0.00 C ATOM 334 CZ TYR A 21 15.853 -4.689 -4.893 1.00 0.00 C ATOM 335 OH TYR A 21 16.921 -5.339 -5.469 1.00 0.00 O ATOM 0 H TYR A 21 10.613 -2.869 -1.546 1.00 0.00 H new ATOM 0 HA TYR A 21 13.308 -3.241 -1.189 1.00 0.00 H new ATOM 0 HB2 TYR A 21 11.614 -3.229 -3.295 1.00 0.00 H new ATOM 0 HB3 TYR A 21 12.400 -1.689 -3.579 1.00 0.00 H new ATOM 0 HD1 TYR A 21 12.933 -5.339 -3.360 1.00 0.00 H new ATOM 0 HD2 TYR A 21 14.736 -1.581 -4.255 1.00 0.00 H new ATOM 0 HE1 TYR A 21 14.839 -6.497 -4.381 1.00 0.00 H new ATOM 0 HE2 TYR A 21 16.642 -2.742 -5.280 1.00 0.00 H new ATOM 0 HH TYR A 21 17.565 -4.679 -5.801 1.00 0.00 H new ATOM 345 N LYS A 22 12.640 -0.038 -1.713 1.00 0.00 N ATOM 346 CA LYS A 22 13.145 1.312 -1.500 1.00 0.00 C ATOM 347 C LYS A 22 13.345 1.591 -0.013 1.00 0.00 C ATOM 348 O LYS A 22 14.135 2.459 0.363 1.00 0.00 O ATOM 349 CB LYS A 22 12.183 2.339 -2.099 1.00 0.00 C ATOM 350 CG LYS A 22 12.860 3.631 -2.525 1.00 0.00 C ATOM 351 CD LYS A 22 13.811 3.406 -3.688 1.00 0.00 C ATOM 352 CE LYS A 22 13.196 3.849 -5.007 1.00 0.00 C ATOM 353 NZ LYS A 22 14.183 3.812 -6.122 1.00 0.00 N ATOM 0 H LYS A 22 11.738 -0.081 -2.187 1.00 0.00 H new ATOM 0 HA LYS A 22 14.111 1.395 -1.999 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.685 1.898 -2.962 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.408 2.569 -1.367 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.103 4.363 -2.809 1.00 0.00 H new ATOM 0 HG3 LYS A 22 13.408 4.051 -1.682 1.00 0.00 H new ATOM 0 HD2 LYS A 22 14.736 3.956 -3.514 1.00 0.00 H new ATOM 0 HD3 LYS A 22 14.074 2.350 -3.745 1.00 0.00 H new ATOM 0 HE2 LYS A 22 12.352 3.203 -5.248 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.804 4.861 -4.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.724 4.121 -7.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 14.977 4.447 -5.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 14.538 2.842 -6.239 1.00 0.00 H new ATOM 367 N ALA A 23 12.628 0.854 0.833 1.00 0.00 N ATOM 368 CA ALA A 23 12.736 1.032 2.276 1.00 0.00 C ATOM 369 C ALA A 23 14.040 0.447 2.803 1.00 0.00 C ATOM 370 O ALA A 23 14.745 1.079 3.591 1.00 0.00 O ATOM 371 CB ALA A 23 11.546 0.394 2.976 1.00 0.00 C ATOM 0 H ALA A 23 11.969 0.131 0.544 1.00 0.00 H new ATOM 0 HA ALA A 23 12.737 2.101 2.488 1.00 0.00 H new ATOM 0 HB1 ALA A 23 11.639 0.534 4.053 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.625 0.862 2.628 1.00 0.00 H new ATOM 0 HB3 ALA A 23 11.519 -0.672 2.750 1.00 0.00 H new ATOM 377 N ILE A 24 14.351 -0.767 2.368 1.00 0.00 N ATOM 378 CA ILE A 24 15.565 -1.447 2.795 1.00 0.00 C ATOM 379 C ILE A 24 16.745 -1.126 1.889 1.00 0.00 C ATOM 380 O ILE A 24 17.840 -1.662 2.056 1.00 0.00 O ATOM 381 CB ILE A 24 15.368 -2.970 2.826 1.00 0.00 C ATOM 382 CG1 ILE A 24 14.077 -3.329 3.564 1.00 0.00 C ATOM 383 CG2 ILE A 24 16.566 -3.650 3.473 1.00 0.00 C ATOM 384 CD1 ILE A 24 14.037 -2.827 4.991 1.00 0.00 C ATOM 0 H ILE A 24 13.776 -1.302 1.717 1.00 0.00 H new ATOM 0 HA ILE A 24 15.781 -1.084 3.800 1.00 0.00 H new ATOM 0 HB ILE A 24 15.285 -3.329 1.800 1.00 0.00 H new ATOM 0 HG12 ILE A 24 13.229 -2.916 3.018 1.00 0.00 H new ATOM 0 HG13 ILE A 24 13.958 -4.412 3.565 1.00 0.00 H new ATOM 0 HG21 ILE A 24 16.409 -4.729 3.486 1.00 0.00 H new ATOM 0 HG22 ILE A 24 17.466 -3.421 2.902 1.00 0.00 H new ATOM 0 HG23 ILE A 24 16.682 -3.288 4.494 1.00 0.00 H new ATOM 0 HD11 ILE A 24 13.093 -3.118 5.453 1.00 0.00 H new ATOM 0 HD12 ILE A 24 14.865 -3.261 5.553 1.00 0.00 H new ATOM 0 HD13 ILE A 24 14.124 -1.741 4.997 1.00 0.00 H new ATOM 396 N ARG A 25 16.508 -0.250 0.935 1.00 0.00 N ATOM 397 CA ARG A 25 17.532 0.160 -0.012 1.00 0.00 C ATOM 398 C ARG A 25 18.048 1.559 0.293 1.00 0.00 C ATOM 399 O ARG A 25 18.873 2.108 -0.439 1.00 0.00 O ATOM 400 CB ARG A 25 16.985 0.108 -1.433 1.00 0.00 C ATOM 401 CG ARG A 25 18.060 0.129 -2.507 1.00 0.00 C ATOM 402 CD ARG A 25 17.550 0.761 -3.793 1.00 0.00 C ATOM 403 NE ARG A 25 17.815 2.197 -3.841 1.00 0.00 N ATOM 404 CZ ARG A 25 18.993 2.723 -4.170 1.00 0.00 C ATOM 405 NH1 ARG A 25 20.017 1.937 -4.476 1.00 0.00 N ATOM 406 NH2 ARG A 25 19.147 4.039 -4.192 1.00 0.00 N ATOM 0 H ARG A 25 15.603 0.199 0.792 1.00 0.00 H new ATOM 0 HA ARG A 25 18.367 -0.535 0.081 1.00 0.00 H new ATOM 0 HB2 ARG A 25 16.387 -0.796 -1.549 1.00 0.00 H new ATOM 0 HB3 ARG A 25 16.316 0.955 -1.586 1.00 0.00 H new ATOM 0 HG2 ARG A 25 18.926 0.684 -2.146 1.00 0.00 H new ATOM 0 HG3 ARG A 25 18.395 -0.889 -2.708 1.00 0.00 H new ATOM 0 HD2 ARG A 25 18.023 0.277 -4.647 1.00 0.00 H new ATOM 0 HD3 ARG A 25 16.478 0.587 -3.882 1.00 0.00 H new ATOM 0 HE ARG A 25 17.053 2.834 -3.609 1.00 0.00 H new ATOM 0 HH11 ARG A 25 19.904 0.923 -4.460 1.00 0.00 H new ATOM 0 HH12 ARG A 25 20.917 2.346 -4.727 1.00 0.00 H new ATOM 0 HH21 ARG A 25 18.363 4.648 -3.957 1.00 0.00 H new ATOM 0 HH22 ARG A 25 20.049 4.443 -4.444 1.00 0.00 H new ATOM 420 N ARG A 26 17.555 2.122 1.376 1.00 0.00 N ATOM 421 CA ARG A 26 17.946 3.454 1.801 1.00 0.00 C ATOM 422 C ARG A 26 18.715 3.401 3.117 1.00 0.00 C ATOM 423 O ARG A 26 18.621 4.313 3.940 1.00 0.00 O ATOM 424 CB ARG A 26 16.715 4.349 1.950 1.00 0.00 C ATOM 425 CG ARG A 26 16.995 5.819 1.681 1.00 0.00 C ATOM 426 CD ARG A 26 16.286 6.715 2.684 1.00 0.00 C ATOM 427 NE ARG A 26 14.875 6.897 2.353 1.00 0.00 N ATOM 428 CZ ARG A 26 14.015 7.567 3.115 1.00 0.00 C ATOM 429 NH1 ARG A 26 14.418 8.120 4.254 1.00 0.00 N ATOM 430 NH2 ARG A 26 12.748 7.685 2.741 1.00 0.00 N ATOM 0 H ARG A 26 16.873 1.672 1.987 1.00 0.00 H new ATOM 0 HA ARG A 26 18.599 3.874 1.036 1.00 0.00 H new ATOM 0 HB2 ARG A 26 15.940 4.004 1.265 1.00 0.00 H new ATOM 0 HB3 ARG A 26 16.318 4.242 2.960 1.00 0.00 H new ATOM 0 HG2 ARG A 26 18.069 6.000 1.726 1.00 0.00 H new ATOM 0 HG3 ARG A 26 16.671 6.073 0.672 1.00 0.00 H new ATOM 0 HD2 ARG A 26 16.372 6.282 3.681 1.00 0.00 H new ATOM 0 HD3 ARG A 26 16.779 7.686 2.715 1.00 0.00 H new ATOM 0 HE ARG A 26 14.529 6.486 1.486 1.00 0.00 H new ATOM 0 HH11 ARG A 26 15.391 8.032 4.548 1.00 0.00 H new ATOM 0 HH12 ARG A 26 13.755 8.633 4.835 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.432 7.262 1.868 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.089 8.199 3.326 1.00 0.00 H new ATOM 444 N LYS A 27 19.475 2.328 3.310 1.00 0.00 N ATOM 445 CA LYS A 27 20.260 2.157 4.527 1.00 0.00 C ATOM 446 C LYS A 27 21.580 2.917 4.436 1.00 0.00 C ATOM 447 O LYS A 27 21.985 3.523 5.451 1.00 0.00 O ATOM 448 CB LYS A 27 20.530 0.673 4.780 1.00 0.00 C ATOM 449 CG LYS A 27 19.476 0.001 5.644 1.00 0.00 C ATOM 450 CD LYS A 27 19.474 0.561 7.057 1.00 0.00 C ATOM 451 CE LYS A 27 20.232 -0.343 8.015 1.00 0.00 C ATOM 452 NZ LYS A 27 19.359 -1.403 8.587 1.00 0.00 N ATOM 453 OXT LYS A 27 22.197 2.901 3.351 1.00 0.00 O ATOM 0 H LYS A 27 19.564 1.564 2.640 1.00 0.00 H new ATOM 0 HA LYS A 27 19.685 2.562 5.360 1.00 0.00 H new ATOM 0 HB2 LYS A 27 20.588 0.155 3.823 1.00 0.00 H new ATOM 0 HB3 LYS A 27 21.503 0.566 5.260 1.00 0.00 H new ATOM 0 HG2 LYS A 27 18.493 0.141 5.195 1.00 0.00 H new ATOM 0 HG3 LYS A 27 19.662 -1.073 5.677 1.00 0.00 H new ATOM 0 HD2 LYS A 27 19.925 1.553 7.057 1.00 0.00 H new ATOM 0 HD3 LYS A 27 18.447 0.678 7.402 1.00 0.00 H new ATOM 0 HE2 LYS A 27 21.069 -0.805 7.492 1.00 0.00 H new ATOM 0 HE3 LYS A 27 20.653 0.256 8.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 19.914 -1.998 9.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 18.574 -0.963 9.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 18.978 -1.991 7.818 1.00 0.00 H new TER 467 LYS A 27