USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 356 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 ARG N :NH3+ 164:sc= -0.107 (180deg=-0.394) USER MOD Single : A 2 GLN : amide:sc= -0.0815 K(o=-0.082,f=-1.4!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.0125 X(o=-0.013,f=-0.051) USER MOD Single : A 9 ASN : amide:sc= -11.1! C(o=-11!,f=-20!) USER MOD Single : A 12 MET CE :methyl -164:sc= -0.0174 (180deg=-0.375) USER MOD Single : A 13 LYS NZ :NH3+ 164:sc= -0.986 (180deg=-1.48) USER MOD Single : A 15 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 20 ASN : amide:sc= -0.0661 K(o=-0.066,f=-1.7!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 MET CE :methyl 149:sc= -0.268 (180deg=-1.05) USER MOD Single : A 30 HIS : no HE2:sc= -30.3! C(o=-30!,f=-37!) USER MOD Single : A 33 GLN :FLIP amide:sc= -2.23! C(o=-4.1!,f=-2.2!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 36.357 -0.501 8.489 1.00 0.00 N ATOM 2 CA ARG A 1 36.403 -1.521 7.456 1.00 0.00 C ATOM 3 C ARG A 1 37.634 -2.411 7.643 1.00 0.00 C ATOM 4 O ARG A 1 38.127 -3.006 6.685 1.00 0.00 O ATOM 5 CB ARG A 1 36.444 -0.893 6.061 1.00 0.00 C ATOM 6 CG ARG A 1 35.084 -1.004 5.370 1.00 0.00 C ATOM 7 CD ARG A 1 34.611 0.363 4.868 1.00 0.00 C ATOM 8 NE ARG A 1 34.026 0.231 3.516 1.00 0.00 N ATOM 9 CZ ARG A 1 33.264 1.176 2.926 1.00 0.00 C ATOM 10 NH1 ARG A 1 32.990 2.333 3.566 1.00 0.00 N ATOM 11 NH2 ARG A 1 32.792 0.953 1.713 1.00 0.00 N ATOM 0 H1 ARG A 1 35.693 0.248 8.208 1.00 0.00 H new ATOM 0 H2 ARG A 1 36.040 -0.927 9.383 1.00 0.00 H new ATOM 0 H3 ARG A 1 37.305 -0.093 8.617 1.00 0.00 H new ATOM 0 HA ARG A 1 35.498 -2.122 7.544 1.00 0.00 H new ATOM 0 HB2 ARG A 1 36.732 0.155 6.139 1.00 0.00 H new ATOM 0 HB3 ARG A 1 37.204 -1.389 5.457 1.00 0.00 H new ATOM 0 HG2 ARG A 1 35.153 -1.699 4.533 1.00 0.00 H new ATOM 0 HG3 ARG A 1 34.351 -1.414 6.065 1.00 0.00 H new ATOM 0 HD2 ARG A 1 33.872 0.776 5.554 1.00 0.00 H new ATOM 0 HD3 ARG A 1 35.448 1.061 4.844 1.00 0.00 H new ATOM 0 HE ARG A 1 34.210 -0.628 2.997 1.00 0.00 H new ATOM 0 HH11 ARG A 1 33.360 2.498 4.502 1.00 0.00 H new ATOM 0 HH12 ARG A 1 32.413 3.042 3.113 1.00 0.00 H new ATOM 0 HH21 ARG A 1 33.005 0.077 1.236 1.00 0.00 H new ATOM 0 HH22 ARG A 1 32.215 1.657 1.253 1.00 0.00 H new ATOM 24 N GLN A 2 38.095 -2.475 8.884 1.00 0.00 N ATOM 25 CA GLN A 2 39.259 -3.282 9.209 1.00 0.00 C ATOM 26 C GLN A 2 38.920 -4.279 10.319 1.00 0.00 C ATOM 27 O GLN A 2 39.463 -4.197 11.419 1.00 0.00 O ATOM 28 CB GLN A 2 40.444 -2.400 9.608 1.00 0.00 C ATOM 29 CG GLN A 2 40.129 -1.597 10.872 1.00 0.00 C ATOM 30 CD GLN A 2 40.934 -0.296 10.909 1.00 0.00 C ATOM 31 OE1 GLN A 2 41.230 0.310 9.893 1.00 0.00 O ATOM 32 NE2 GLN A 2 41.269 0.097 12.134 1.00 0.00 N ATOM 0 H GLN A 2 37.684 -1.981 9.676 1.00 0.00 H new ATOM 0 HA GLN A 2 39.548 -3.842 8.320 1.00 0.00 H new ATOM 0 HB2 GLN A 2 41.323 -3.021 9.777 1.00 0.00 H new ATOM 0 HB3 GLN A 2 40.687 -1.720 8.792 1.00 0.00 H new ATOM 0 HG2 GLN A 2 39.063 -1.371 10.907 1.00 0.00 H new ATOM 0 HG3 GLN A 2 40.357 -2.196 11.754 1.00 0.00 H new ATOM 0 HE21 GLN A 2 40.988 -0.458 12.942 1.00 0.00 H new ATOM 0 HE22 GLN A 2 41.807 0.954 12.266 1.00 0.00 H new ATOM 41 N ILE A 3 38.023 -5.199 9.991 1.00 0.00 N ATOM 42 CA ILE A 3 37.605 -6.210 10.946 1.00 0.00 C ATOM 43 C ILE A 3 38.369 -7.508 10.675 1.00 0.00 C ATOM 44 O ILE A 3 38.061 -8.546 11.259 1.00 0.00 O ATOM 45 CB ILE A 3 36.084 -6.375 10.922 1.00 0.00 C ATOM 46 CG1 ILE A 3 35.421 -5.228 10.156 1.00 0.00 C ATOM 47 CG2 ILE A 3 35.524 -6.518 12.338 1.00 0.00 C ATOM 48 CD1 ILE A 3 35.389 -5.516 8.655 1.00 0.00 C ATOM 0 H ILE A 3 37.575 -5.264 9.077 1.00 0.00 H new ATOM 0 HA ILE A 3 37.852 -5.900 11.961 1.00 0.00 H new ATOM 0 HB ILE A 3 35.849 -7.297 10.390 1.00 0.00 H new ATOM 0 HG12 ILE A 3 34.405 -5.080 10.523 1.00 0.00 H new ATOM 0 HG13 ILE A 3 35.964 -4.301 10.340 1.00 0.00 H new ATOM 0 HG21 ILE A 3 34.441 -6.634 12.291 1.00 0.00 H new ATOM 0 HG22 ILE A 3 35.962 -7.394 12.816 1.00 0.00 H new ATOM 0 HG23 ILE A 3 35.769 -5.628 12.918 1.00 0.00 H new ATOM 0 HD11 ILE A 3 34.913 -4.685 8.135 1.00 0.00 H new ATOM 0 HD12 ILE A 3 36.407 -5.639 8.286 1.00 0.00 H new ATOM 0 HD13 ILE A 3 34.824 -6.430 8.472 1.00 0.00 H new ATOM 60 N LYS A 4 39.350 -7.406 9.791 1.00 0.00 N ATOM 61 CA LYS A 4 40.160 -8.559 9.435 1.00 0.00 C ATOM 62 C LYS A 4 39.573 -9.224 8.189 1.00 0.00 C ATOM 63 O LYS A 4 40.198 -10.104 7.599 1.00 0.00 O ATOM 64 CB LYS A 4 40.298 -9.505 10.629 1.00 0.00 C ATOM 65 CG LYS A 4 41.598 -10.307 10.545 1.00 0.00 C ATOM 66 CD LYS A 4 42.153 -10.600 11.941 1.00 0.00 C ATOM 67 CE LYS A 4 43.603 -11.083 11.864 1.00 0.00 C ATOM 68 NZ LYS A 4 44.533 -9.990 12.226 1.00 0.00 N ATOM 0 H LYS A 4 39.603 -6.543 9.310 1.00 0.00 H new ATOM 0 HA LYS A 4 41.174 -8.249 9.184 1.00 0.00 H new ATOM 0 HB2 LYS A 4 40.279 -8.932 11.556 1.00 0.00 H new ATOM 0 HB3 LYS A 4 39.447 -10.186 10.658 1.00 0.00 H new ATOM 0 HG2 LYS A 4 41.418 -11.244 10.017 1.00 0.00 H new ATOM 0 HG3 LYS A 4 42.335 -9.751 9.966 1.00 0.00 H new ATOM 0 HD2 LYS A 4 42.098 -9.701 12.554 1.00 0.00 H new ATOM 0 HD3 LYS A 4 41.539 -11.357 12.429 1.00 0.00 H new ATOM 0 HE2 LYS A 4 43.747 -11.929 12.536 1.00 0.00 H new ATOM 0 HE3 LYS A 4 43.822 -11.436 10.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 45.513 -10.334 12.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 44.407 -9.194 11.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 44.334 -9.672 13.196 1.00 0.00 H new ATOM 81 N ILE A 5 38.380 -8.776 7.824 1.00 0.00 N ATOM 82 CA ILE A 5 37.703 -9.317 6.658 1.00 0.00 C ATOM 83 C ILE A 5 37.526 -8.209 5.617 1.00 0.00 C ATOM 84 O ILE A 5 36.686 -8.320 4.725 1.00 0.00 O ATOM 85 CB ILE A 5 36.393 -9.993 7.066 1.00 0.00 C ATOM 86 CG1 ILE A 5 36.514 -10.637 8.447 1.00 0.00 C ATOM 87 CG2 ILE A 5 35.939 -10.997 6.002 1.00 0.00 C ATOM 88 CD1 ILE A 5 35.172 -11.213 8.905 1.00 0.00 C ATOM 0 H ILE A 5 37.866 -8.045 8.315 1.00 0.00 H new ATOM 0 HA ILE A 5 38.306 -10.097 6.194 1.00 0.00 H new ATOM 0 HB ILE A 5 35.621 -9.227 7.136 1.00 0.00 H new ATOM 0 HG12 ILE A 5 37.262 -11.429 8.418 1.00 0.00 H new ATOM 0 HG13 ILE A 5 36.861 -9.897 9.168 1.00 0.00 H new ATOM 0 HG21 ILE A 5 35.005 -11.463 6.317 1.00 0.00 H new ATOM 0 HG22 ILE A 5 35.785 -10.479 5.055 1.00 0.00 H new ATOM 0 HG23 ILE A 5 36.703 -11.764 5.876 1.00 0.00 H new ATOM 0 HD11 ILE A 5 35.287 -11.665 9.890 1.00 0.00 H new ATOM 0 HD12 ILE A 5 34.432 -10.414 8.956 1.00 0.00 H new ATOM 0 HD13 ILE A 5 34.840 -11.970 8.195 1.00 0.00 H new ATOM 100 N TRP A 6 38.332 -7.169 5.765 1.00 0.00 N ATOM 101 CA TRP A 6 38.275 -6.043 4.849 1.00 0.00 C ATOM 102 C TRP A 6 38.027 -6.590 3.441 1.00 0.00 C ATOM 103 O TRP A 6 37.358 -5.950 2.632 1.00 0.00 O ATOM 104 CB TRP A 6 39.544 -5.192 4.944 1.00 0.00 C ATOM 105 CG TRP A 6 40.841 -5.999 4.845 1.00 0.00 C ATOM 106 CD1 TRP A 6 41.436 -6.471 3.742 1.00 0.00 C ATOM 107 CD2 TRP A 6 41.684 -6.410 5.942 1.00 0.00 C ATOM 108 NE1 TRP A 6 42.596 -7.153 4.045 1.00 0.00 N ATOM 109 CE2 TRP A 6 42.752 -7.115 5.426 1.00 0.00 C ATOM 110 CE3 TRP A 6 41.549 -6.192 7.325 1.00 0.00 C ATOM 111 CZ2 TRP A 6 43.767 -7.660 6.222 1.00 0.00 C ATOM 112 CZ3 TRP A 6 42.571 -6.744 8.106 1.00 0.00 C ATOM 113 CH2 TRP A 6 43.654 -7.456 7.602 1.00 0.00 C ATOM 0 H TRP A 6 39.028 -7.082 6.505 1.00 0.00 H new ATOM 0 HA TRP A 6 37.456 -5.374 5.113 1.00 0.00 H new ATOM 0 HB2 TRP A 6 39.530 -4.446 4.149 1.00 0.00 H new ATOM 0 HB3 TRP A 6 39.536 -4.650 5.890 1.00 0.00 H new ATOM 0 HD1 TRP A 6 41.055 -6.335 2.741 1.00 0.00 H new ATOM 0 HE1 TRP A 6 43.224 -7.602 3.379 1.00 0.00 H new ATOM 0 HE3 TRP A 6 40.722 -5.642 7.750 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 44.593 -8.209 5.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 42.514 -6.607 9.176 1.00 0.00 H new ATOM 0 HH2 TRP A 6 44.404 -7.850 8.272 1.00 0.00 H new ATOM 124 N PHE A 7 38.579 -7.768 3.194 1.00 0.00 N ATOM 125 CA PHE A 7 38.426 -8.409 1.898 1.00 0.00 C ATOM 126 C PHE A 7 37.078 -9.125 1.797 1.00 0.00 C ATOM 127 O PHE A 7 36.995 -10.224 1.250 1.00 0.00 O ATOM 128 CB PHE A 7 39.549 -9.441 1.774 1.00 0.00 C ATOM 129 CG PHE A 7 39.938 -9.765 0.330 1.00 0.00 C ATOM 130 CD1 PHE A 7 40.862 -9.002 -0.313 1.00 0.00 C ATOM 131 CD2 PHE A 7 39.361 -10.818 -0.309 1.00 0.00 C ATOM 132 CE1 PHE A 7 41.223 -9.303 -1.653 1.00 0.00 C ATOM 133 CE2 PHE A 7 39.722 -11.119 -1.649 1.00 0.00 C ATOM 134 CZ PHE A 7 40.645 -10.356 -2.293 1.00 0.00 C ATOM 0 H PHE A 7 39.133 -8.296 3.868 1.00 0.00 H new ATOM 0 HA PHE A 7 38.471 -7.662 1.106 1.00 0.00 H new ATOM 0 HB2 PHE A 7 40.428 -9.072 2.302 1.00 0.00 H new ATOM 0 HB3 PHE A 7 39.241 -10.360 2.272 1.00 0.00 H new ATOM 0 HD1 PHE A 7 41.321 -8.167 0.195 1.00 0.00 H new ATOM 0 HD2 PHE A 7 38.629 -11.425 0.203 1.00 0.00 H new ATOM 0 HE1 PHE A 7 41.956 -8.697 -2.164 1.00 0.00 H new ATOM 0 HE2 PHE A 7 39.263 -11.954 -2.157 1.00 0.00 H new ATOM 0 HZ PHE A 7 40.919 -10.585 -3.312 1.00 0.00 H new ATOM 144 N GLN A 8 36.056 -8.475 2.334 1.00 0.00 N ATOM 145 CA GLN A 8 34.716 -9.036 2.311 1.00 0.00 C ATOM 146 C GLN A 8 33.783 -8.217 3.205 1.00 0.00 C ATOM 147 O GLN A 8 32.925 -8.775 3.887 1.00 0.00 O ATOM 148 CB GLN A 8 34.730 -10.506 2.733 1.00 0.00 C ATOM 149 CG GLN A 8 34.145 -11.397 1.636 1.00 0.00 C ATOM 150 CD GLN A 8 33.633 -12.717 2.217 1.00 0.00 C ATOM 151 OE1 GLN A 8 32.772 -12.751 3.081 1.00 0.00 O ATOM 152 NE2 GLN A 8 34.206 -13.797 1.696 1.00 0.00 N ATOM 0 H GLN A 8 36.129 -7.565 2.788 1.00 0.00 H new ATOM 0 HA GLN A 8 34.341 -8.990 1.289 1.00 0.00 H new ATOM 0 HB2 GLN A 8 35.752 -10.816 2.951 1.00 0.00 H new ATOM 0 HB3 GLN A 8 34.156 -10.630 3.651 1.00 0.00 H new ATOM 0 HG2 GLN A 8 33.329 -10.875 1.135 1.00 0.00 H new ATOM 0 HG3 GLN A 8 34.906 -11.598 0.882 1.00 0.00 H new ATOM 0 HE21 GLN A 8 34.921 -13.698 0.975 1.00 0.00 H new ATOM 0 HE22 GLN A 8 33.931 -14.725 2.017 1.00 0.00 H new ATOM 161 N ASN A 9 33.980 -6.908 3.171 1.00 0.00 N ATOM 162 CA ASN A 9 33.167 -6.007 3.970 1.00 0.00 C ATOM 163 C ASN A 9 32.602 -4.905 3.072 1.00 0.00 C ATOM 164 O ASN A 9 32.312 -3.806 3.540 1.00 0.00 O ATOM 165 CB ASN A 9 33.999 -5.342 5.069 1.00 0.00 C ATOM 166 CG ASN A 9 34.630 -6.388 5.989 1.00 0.00 C ATOM 167 OD1 ASN A 9 35.820 -6.381 6.256 1.00 0.00 O ATOM 168 ND2 ASN A 9 33.768 -7.286 6.458 1.00 0.00 N ATOM 0 H ASN A 9 34.691 -6.449 2.602 1.00 0.00 H new ATOM 0 HA ASN A 9 32.367 -6.590 4.427 1.00 0.00 H new ATOM 0 HB2 ASN A 9 34.781 -4.730 4.618 1.00 0.00 H new ATOM 0 HB3 ASN A 9 33.367 -4.673 5.653 1.00 0.00 H new ATOM 0 HD21 ASN A 9 34.091 -8.026 7.081 1.00 0.00 H new ATOM 0 HD22 ASN A 9 32.784 -7.234 6.195 1.00 0.00 H new ATOM 175 N ARG A 10 32.462 -5.238 1.797 1.00 0.00 N ATOM 176 CA ARG A 10 31.936 -4.291 0.829 1.00 0.00 C ATOM 177 C ARG A 10 30.780 -4.919 0.046 1.00 0.00 C ATOM 178 O ARG A 10 29.815 -4.237 -0.293 1.00 0.00 O ATOM 179 CB ARG A 10 33.023 -3.845 -0.150 1.00 0.00 C ATOM 180 CG ARG A 10 34.059 -4.951 -0.361 1.00 0.00 C ATOM 181 CD ARG A 10 33.556 -5.987 -1.369 1.00 0.00 C ATOM 182 NE ARG A 10 33.546 -7.331 -0.750 1.00 0.00 N ATOM 183 CZ ARG A 10 33.616 -8.486 -1.447 1.00 0.00 C ATOM 184 NH1 ARG A 10 33.703 -8.469 -2.793 1.00 0.00 N ATOM 185 NH2 ARG A 10 33.598 -9.631 -0.790 1.00 0.00 N ATOM 0 H ARG A 10 32.704 -6.151 1.412 1.00 0.00 H new ATOM 0 HA ARG A 10 31.577 -3.420 1.377 1.00 0.00 H new ATOM 0 HB2 ARG A 10 32.570 -3.579 -1.105 1.00 0.00 H new ATOM 0 HB3 ARG A 10 33.514 -2.949 0.230 1.00 0.00 H new ATOM 0 HG2 ARG A 10 34.993 -4.516 -0.716 1.00 0.00 H new ATOM 0 HG3 ARG A 10 34.275 -5.438 0.590 1.00 0.00 H new ATOM 0 HD2 ARG A 10 32.552 -5.724 -1.703 1.00 0.00 H new ATOM 0 HD3 ARG A 10 34.196 -5.989 -2.251 1.00 0.00 H new ATOM 0 HE ARG A 10 33.482 -7.389 0.266 1.00 0.00 H new ATOM 0 HH11 ARG A 10 33.716 -7.579 -3.292 1.00 0.00 H new ATOM 0 HH12 ARG A 10 33.755 -9.346 -3.312 1.00 0.00 H new ATOM 0 HH21 ARG A 10 33.532 -9.634 0.228 1.00 0.00 H new ATOM 0 HH22 ARG A 10 33.650 -10.513 -1.300 1.00 0.00 H new ATOM 198 N ARG A 11 30.917 -6.210 -0.216 1.00 0.00 N ATOM 199 CA ARG A 11 29.897 -6.936 -0.953 1.00 0.00 C ATOM 200 C ARG A 11 28.535 -6.768 -0.277 1.00 0.00 C ATOM 201 O ARG A 11 27.497 -6.999 -0.896 1.00 0.00 O ATOM 202 CB ARG A 11 30.235 -8.426 -1.039 1.00 0.00 C ATOM 203 CG ARG A 11 29.192 -9.178 -1.867 1.00 0.00 C ATOM 204 CD ARG A 11 28.529 -10.283 -1.042 1.00 0.00 C ATOM 205 NE ARG A 11 29.122 -11.595 -1.386 1.00 0.00 N ATOM 206 CZ ARG A 11 28.605 -12.783 -1.004 1.00 0.00 C ATOM 207 NH1 ARG A 11 27.479 -12.832 -0.261 1.00 0.00 N ATOM 208 NH2 ARG A 11 29.217 -13.894 -1.368 1.00 0.00 N ATOM 0 H ARG A 11 31.719 -6.772 0.069 1.00 0.00 H new ATOM 0 HA ARG A 11 29.860 -6.525 -1.962 1.00 0.00 H new ATOM 0 HB2 ARG A 11 31.221 -8.554 -1.487 1.00 0.00 H new ATOM 0 HB3 ARG A 11 30.283 -8.850 -0.036 1.00 0.00 H new ATOM 0 HG2 ARG A 11 28.434 -8.481 -2.223 1.00 0.00 H new ATOM 0 HG3 ARG A 11 29.666 -9.611 -2.748 1.00 0.00 H new ATOM 0 HD2 ARG A 11 28.660 -10.083 0.021 1.00 0.00 H new ATOM 0 HD3 ARG A 11 27.456 -10.298 -1.234 1.00 0.00 H new ATOM 0 HE ARG A 11 29.974 -11.602 -1.946 1.00 0.00 H new ATOM 0 HH11 ARG A 11 27.013 -11.968 0.016 1.00 0.00 H new ATOM 0 HH12 ARG A 11 27.095 -13.733 0.024 1.00 0.00 H new ATOM 0 HH21 ARG A 11 30.067 -13.847 -1.929 1.00 0.00 H new ATOM 0 HH22 ARG A 11 28.840 -14.799 -1.088 1.00 0.00 H new ATOM 221 N MET A 12 28.581 -6.368 0.985 1.00 0.00 N ATOM 222 CA MET A 12 27.363 -6.166 1.752 1.00 0.00 C ATOM 223 C MET A 12 26.659 -4.875 1.333 1.00 0.00 C ATOM 224 O MET A 12 25.622 -4.519 1.893 1.00 0.00 O ATOM 225 CB MET A 12 27.703 -6.103 3.243 1.00 0.00 C ATOM 226 CG MET A 12 26.817 -7.056 4.048 1.00 0.00 C ATOM 227 SD MET A 12 27.012 -6.742 5.794 1.00 0.00 S ATOM 228 CE MET A 12 28.687 -7.312 6.027 1.00 0.00 C ATOM 0 H MET A 12 29.443 -6.178 1.496 1.00 0.00 H new ATOM 0 HA MET A 12 26.691 -7.002 1.559 1.00 0.00 H new ATOM 0 HB2 MET A 12 28.751 -6.362 3.392 1.00 0.00 H new ATOM 0 HB3 MET A 12 27.572 -5.084 3.607 1.00 0.00 H new ATOM 0 HG2 MET A 12 25.774 -6.926 3.761 1.00 0.00 H new ATOM 0 HG3 MET A 12 27.082 -8.089 3.824 1.00 0.00 H new ATOM 0 HE1 MET A 12 28.878 -7.456 7.090 1.00 0.00 H new ATOM 0 HE2 MET A 12 28.826 -8.257 5.502 1.00 0.00 H new ATOM 0 HE3 MET A 12 29.382 -6.571 5.631 1.00 0.00 H new ATOM 238 N LYS A 13 27.249 -4.208 0.352 1.00 0.00 N ATOM 239 CA LYS A 13 26.691 -2.964 -0.148 1.00 0.00 C ATOM 240 C LYS A 13 27.572 -2.434 -1.282 1.00 0.00 C ATOM 241 O LYS A 13 28.224 -1.402 -1.135 1.00 0.00 O ATOM 242 CB LYS A 13 26.494 -1.966 0.995 1.00 0.00 C ATOM 243 CG LYS A 13 25.155 -1.240 0.866 1.00 0.00 C ATOM 244 CD LYS A 13 25.307 0.055 0.067 1.00 0.00 C ATOM 245 CE LYS A 13 25.642 1.231 0.986 1.00 0.00 C ATOM 246 NZ LYS A 13 27.002 1.077 1.551 1.00 0.00 N ATOM 0 H LYS A 13 28.108 -4.506 -0.110 1.00 0.00 H new ATOM 0 HA LYS A 13 25.699 -3.133 -0.566 1.00 0.00 H new ATOM 0 HB2 LYS A 13 26.537 -2.489 1.950 1.00 0.00 H new ATOM 0 HB3 LYS A 13 27.307 -1.240 0.992 1.00 0.00 H new ATOM 0 HG2 LYS A 13 24.431 -1.891 0.376 1.00 0.00 H new ATOM 0 HG3 LYS A 13 24.762 -1.015 1.858 1.00 0.00 H new ATOM 0 HD2 LYS A 13 26.093 -0.064 -0.678 1.00 0.00 H new ATOM 0 HD3 LYS A 13 24.384 0.263 -0.474 1.00 0.00 H new ATOM 0 HE2 LYS A 13 25.577 2.166 0.429 1.00 0.00 H new ATOM 0 HE3 LYS A 13 24.911 1.289 1.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 27.320 1.986 1.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 26.986 0.361 2.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 27.657 0.775 0.802 1.00 0.00 H new ATOM 259 N TRP A 14 27.562 -3.165 -2.387 1.00 0.00 N ATOM 260 CA TRP A 14 28.352 -2.782 -3.544 1.00 0.00 C ATOM 261 C TRP A 14 27.580 -1.703 -4.307 1.00 0.00 C ATOM 262 O TRP A 14 27.333 -1.840 -5.505 1.00 0.00 O ATOM 263 CB TRP A 14 28.687 -3.999 -4.407 1.00 0.00 C ATOM 264 CG TRP A 14 27.760 -5.196 -4.181 1.00 0.00 C ATOM 265 CD1 TRP A 14 28.099 -6.457 -3.878 1.00 0.00 C ATOM 266 CD2 TRP A 14 26.319 -5.193 -4.253 1.00 0.00 C ATOM 267 NE1 TRP A 14 26.987 -7.263 -3.750 1.00 0.00 N ATOM 268 CE2 TRP A 14 25.870 -6.470 -3.985 1.00 0.00 C ATOM 269 CE3 TRP A 14 25.424 -4.146 -4.536 1.00 0.00 C ATOM 270 CZ2 TRP A 14 24.514 -6.818 -3.973 1.00 0.00 C ATOM 271 CZ3 TRP A 14 24.073 -4.510 -4.520 1.00 0.00 C ATOM 272 CH2 TRP A 14 23.605 -5.792 -4.253 1.00 0.00 C ATOM 0 H TRP A 14 27.019 -4.020 -2.505 1.00 0.00 H new ATOM 0 HA TRP A 14 29.313 -2.371 -3.235 1.00 0.00 H new ATOM 0 HB2 TRP A 14 28.642 -3.711 -5.457 1.00 0.00 H new ATOM 0 HB3 TRP A 14 29.714 -4.304 -4.204 1.00 0.00 H new ATOM 0 HD1 TRP A 14 29.115 -6.799 -3.750 1.00 0.00 H new ATOM 0 HE1 TRP A 14 26.985 -8.258 -3.524 1.00 0.00 H new ATOM 0 HE3 TRP A 14 25.754 -3.140 -4.749 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 24.187 -7.825 -3.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 23.343 -3.742 -4.730 1.00 0.00 H new ATOM 0 HH2 TRP A 14 22.544 -5.995 -4.262 1.00 0.00 H new ATOM 283 N LYS A 15 27.221 -0.654 -3.583 1.00 0.00 N ATOM 284 CA LYS A 15 26.482 0.448 -4.176 1.00 0.00 C ATOM 285 C LYS A 15 26.449 1.622 -3.196 1.00 0.00 C ATOM 286 O LYS A 15 25.673 1.617 -2.242 1.00 0.00 O ATOM 287 CB LYS A 15 25.096 -0.017 -4.625 1.00 0.00 C ATOM 288 CG LYS A 15 24.950 0.080 -6.145 1.00 0.00 C ATOM 289 CD LYS A 15 23.741 -0.721 -6.633 1.00 0.00 C ATOM 290 CE LYS A 15 24.181 -1.983 -7.376 1.00 0.00 C ATOM 291 NZ LYS A 15 24.015 -1.809 -8.836 1.00 0.00 N ATOM 0 H LYS A 15 27.428 -0.543 -2.590 1.00 0.00 H new ATOM 0 HA LYS A 15 26.983 0.800 -5.078 1.00 0.00 H new ATOM 0 HB2 LYS A 15 24.933 -1.046 -4.306 1.00 0.00 H new ATOM 0 HB3 LYS A 15 24.331 0.591 -4.143 1.00 0.00 H new ATOM 0 HG2 LYS A 15 24.841 1.124 -6.437 1.00 0.00 H new ATOM 0 HG3 LYS A 15 25.855 -0.292 -6.625 1.00 0.00 H new ATOM 0 HD2 LYS A 15 23.115 -0.995 -5.784 1.00 0.00 H new ATOM 0 HD3 LYS A 15 23.132 -0.101 -7.291 1.00 0.00 H new ATOM 0 HE2 LYS A 15 25.224 -2.203 -7.146 1.00 0.00 H new ATOM 0 HE3 LYS A 15 23.593 -2.836 -7.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 24.318 -2.675 -9.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 23.015 -1.621 -9.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 24.595 -1.008 -9.158 1.00 0.00 H new ATOM 304 N LYS A 16 27.302 2.600 -3.464 1.00 0.00 N ATOM 305 CA LYS A 16 27.381 3.778 -2.616 1.00 0.00 C ATOM 306 C LYS A 16 26.448 4.859 -3.166 1.00 0.00 C ATOM 307 O LYS A 16 26.754 6.048 -3.083 1.00 0.00 O ATOM 308 CB LYS A 16 28.833 4.234 -2.468 1.00 0.00 C ATOM 309 CG LYS A 16 28.996 5.162 -1.263 1.00 0.00 C ATOM 310 CD LYS A 16 30.164 4.718 -0.381 1.00 0.00 C ATOM 311 CE LYS A 16 30.728 5.894 0.417 1.00 0.00 C ATOM 312 NZ LYS A 16 32.136 5.638 0.795 1.00 0.00 N ATOM 0 H LYS A 16 27.944 2.601 -4.256 1.00 0.00 H new ATOM 0 HA LYS A 16 27.040 3.546 -1.607 1.00 0.00 H new ATOM 0 HB2 LYS A 16 29.481 3.365 -2.353 1.00 0.00 H new ATOM 0 HB3 LYS A 16 29.150 4.750 -3.374 1.00 0.00 H new ATOM 0 HG2 LYS A 16 29.163 6.183 -1.606 1.00 0.00 H new ATOM 0 HG3 LYS A 16 28.076 5.169 -0.678 1.00 0.00 H new ATOM 0 HD2 LYS A 16 29.831 3.937 0.302 1.00 0.00 H new ATOM 0 HD3 LYS A 16 30.949 4.286 -1.002 1.00 0.00 H new ATOM 0 HE2 LYS A 16 30.665 6.807 -0.176 1.00 0.00 H new ATOM 0 HE3 LYS A 16 30.128 6.054 1.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 32.503 6.447 1.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 32.188 4.779 1.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 32.708 5.508 -0.064 1.00 0.00 H new ATOM 325 N ARG A 17 25.331 4.408 -3.717 1.00 0.00 N ATOM 326 CA ARG A 17 24.352 5.321 -4.280 1.00 0.00 C ATOM 327 C ARG A 17 22.986 5.106 -3.627 1.00 0.00 C ATOM 328 O ARG A 17 22.026 5.808 -3.939 1.00 0.00 O ATOM 329 CB ARG A 17 24.224 5.127 -5.792 1.00 0.00 C ATOM 330 CG ARG A 17 25.578 5.295 -6.483 1.00 0.00 C ATOM 331 CD ARG A 17 25.437 6.096 -7.780 1.00 0.00 C ATOM 332 NE ARG A 17 26.620 5.876 -8.641 1.00 0.00 N ATOM 333 CZ ARG A 17 26.777 6.422 -9.866 1.00 0.00 C ATOM 334 NH1 ARG A 17 25.824 7.227 -10.384 1.00 0.00 N ATOM 335 NH2 ARG A 17 27.875 6.158 -10.550 1.00 0.00 N ATOM 0 H ARG A 17 25.082 3.421 -3.785 1.00 0.00 H new ATOM 0 HA ARG A 17 24.695 6.337 -4.083 1.00 0.00 H new ATOM 0 HB2 ARG A 17 23.825 4.135 -6.002 1.00 0.00 H new ATOM 0 HB3 ARG A 17 23.514 5.848 -6.196 1.00 0.00 H new ATOM 0 HG2 ARG A 17 26.272 5.802 -5.812 1.00 0.00 H new ATOM 0 HG3 ARG A 17 26.003 4.315 -6.701 1.00 0.00 H new ATOM 0 HD2 ARG A 17 24.532 5.794 -8.307 1.00 0.00 H new ATOM 0 HD3 ARG A 17 25.335 7.157 -7.553 1.00 0.00 H new ATOM 0 HE ARG A 17 27.364 5.274 -8.287 1.00 0.00 H new ATOM 0 HH11 ARG A 17 24.979 7.426 -9.849 1.00 0.00 H new ATOM 0 HH12 ARG A 17 25.950 7.636 -11.310 1.00 0.00 H new ATOM 0 HH21 ARG A 17 28.590 5.549 -10.152 1.00 0.00 H new ATOM 0 HH22 ARG A 17 28.008 6.563 -11.477 1.00 0.00 H new ATOM 348 N VAL A 18 22.941 4.129 -2.732 1.00 0.00 N ATOM 349 CA VAL A 18 21.708 3.811 -2.033 1.00 0.00 C ATOM 350 C VAL A 18 21.170 5.074 -1.355 1.00 0.00 C ATOM 351 O VAL A 18 19.966 5.322 -1.363 1.00 0.00 O ATOM 352 CB VAL A 18 21.945 2.662 -1.050 1.00 0.00 C ATOM 353 CG1 VAL A 18 21.853 1.309 -1.758 1.00 0.00 C ATOM 354 CG2 VAL A 18 23.290 2.818 -0.338 1.00 0.00 C ATOM 0 H VAL A 18 23.739 3.548 -2.475 1.00 0.00 H new ATOM 0 HA VAL A 18 20.948 3.470 -2.736 1.00 0.00 H new ATOM 0 HB VAL A 18 21.160 2.700 -0.294 1.00 0.00 H new ATOM 0 HG11 VAL A 18 22.025 0.509 -1.038 1.00 0.00 H new ATOM 0 HG12 VAL A 18 20.862 1.195 -2.197 1.00 0.00 H new ATOM 0 HG13 VAL A 18 22.606 1.258 -2.544 1.00 0.00 H new ATOM 0 HG21 VAL A 18 23.433 1.989 0.355 1.00 0.00 H new ATOM 0 HG22 VAL A 18 24.094 2.819 -1.074 1.00 0.00 H new ATOM 0 HG23 VAL A 18 23.303 3.758 0.214 1.00 0.00 H new ATOM 364 N PHE A 19 22.091 5.839 -0.785 1.00 0.00 N ATOM 365 CA PHE A 19 21.724 7.069 -0.106 1.00 0.00 C ATOM 366 C PHE A 19 21.128 8.081 -1.087 1.00 0.00 C ATOM 367 O PHE A 19 20.456 9.027 -0.678 1.00 0.00 O ATOM 368 CB PHE A 19 23.007 7.650 0.491 1.00 0.00 C ATOM 369 CG PHE A 19 23.898 6.613 1.179 1.00 0.00 C ATOM 370 CD1 PHE A 19 23.628 6.223 2.453 1.00 0.00 C ATOM 371 CD2 PHE A 19 24.960 6.083 0.515 1.00 0.00 C ATOM 372 CE1 PHE A 19 24.455 5.260 3.091 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.786 5.120 1.153 1.00 0.00 C ATOM 374 CZ PHE A 19 25.517 4.730 2.428 1.00 0.00 C ATOM 0 H PHE A 19 23.089 5.630 -0.780 1.00 0.00 H new ATOM 0 HA PHE A 19 20.976 6.862 0.659 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.577 8.135 -0.301 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.742 8.423 1.213 1.00 0.00 H new ATOM 0 HD1 PHE A 19 22.785 6.645 2.980 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.175 6.394 -0.497 1.00 0.00 H new ATOM 0 HE1 PHE A 19 24.240 4.949 4.103 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.628 4.697 0.626 1.00 0.00 H new ATOM 0 HZ PHE A 19 26.147 3.999 2.914 1.00 0.00 H new ATOM 384 N ASN A 20 21.397 7.849 -2.363 1.00 0.00 N ATOM 385 CA ASN A 20 20.897 8.728 -3.406 1.00 0.00 C ATOM 386 C ASN A 20 19.443 8.367 -3.717 1.00 0.00 C ATOM 387 O ASN A 20 18.564 9.226 -3.673 1.00 0.00 O ATOM 388 CB ASN A 20 21.709 8.574 -4.694 1.00 0.00 C ATOM 389 CG ASN A 20 21.720 9.876 -5.495 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.074 10.853 -5.151 1.00 0.00 O ATOM 391 ND2 ASN A 20 22.486 9.837 -6.581 1.00 0.00 N ATOM 0 H ASN A 20 21.955 7.064 -2.699 1.00 0.00 H new ATOM 0 HA ASN A 20 20.979 9.755 -3.049 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.731 8.284 -4.451 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.286 7.773 -5.301 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.559 10.657 -7.183 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.001 8.987 -6.812 1.00 0.00 H new ATOM 398 N ASP A 21 19.235 7.096 -4.025 1.00 0.00 N ATOM 399 CA ASP A 21 17.903 6.611 -4.343 1.00 0.00 C ATOM 400 C ASP A 21 16.950 6.964 -3.200 1.00 0.00 C ATOM 401 O ASP A 21 15.865 7.496 -3.433 1.00 0.00 O ATOM 402 CB ASP A 21 17.896 5.091 -4.512 1.00 0.00 C ATOM 403 CG ASP A 21 18.395 4.588 -5.868 1.00 0.00 C ATOM 404 OD1 ASP A 21 18.439 5.342 -6.852 1.00 0.00 O ATOM 405 OD2 ASP A 21 18.754 3.349 -5.892 1.00 0.00 O ATOM 0 H ASP A 21 19.967 6.387 -4.061 1.00 0.00 H new ATOM 0 HA ASP A 21 17.588 7.079 -5.276 1.00 0.00 H new ATOM 0 HB2 ASP A 21 18.513 4.651 -3.729 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.880 4.728 -4.359 1.00 0.00 H new ATOM 411 N ALA A 22 17.389 6.654 -1.988 1.00 0.00 N ATOM 412 CA ALA A 22 16.588 6.932 -0.809 1.00 0.00 C ATOM 413 C ALA A 22 16.255 8.425 -0.764 1.00 0.00 C ATOM 414 O ALA A 22 15.327 8.836 -0.070 1.00 0.00 O ATOM 415 CB ALA A 22 17.339 6.465 0.440 1.00 0.00 C ATOM 0 H ALA A 22 18.289 6.213 -1.798 1.00 0.00 H new ATOM 0 HA ALA A 22 15.646 6.385 -0.847 1.00 0.00 H new ATOM 0 HB1 ALA A 22 16.738 6.674 1.325 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.526 5.393 0.373 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.289 6.995 0.513 1.00 0.00 H new ATOM 421 N ARG A 23 17.031 9.194 -1.512 1.00 0.00 N ATOM 422 CA ARG A 23 16.830 10.632 -1.567 1.00 0.00 C ATOM 423 C ARG A 23 15.922 10.997 -2.743 1.00 0.00 C ATOM 424 O ARG A 23 16.267 11.852 -3.557 1.00 0.00 O ATOM 425 CB ARG A 23 18.162 11.371 -1.712 1.00 0.00 C ATOM 426 CG ARG A 23 18.132 12.708 -0.972 1.00 0.00 C ATOM 427 CD ARG A 23 19.547 13.178 -0.630 1.00 0.00 C ATOM 428 NE ARG A 23 19.493 14.469 0.091 1.00 0.00 N ATOM 429 CZ ARG A 23 19.041 14.611 1.355 1.00 0.00 C ATOM 430 NH1 ARG A 23 18.600 13.541 2.050 1.00 0.00 N ATOM 431 NH2 ARG A 23 19.035 15.813 1.901 1.00 0.00 N ATOM 0 H ARG A 23 17.801 8.849 -2.085 1.00 0.00 H new ATOM 0 HA ARG A 23 16.360 10.936 -0.632 1.00 0.00 H new ATOM 0 HB2 ARG A 23 18.969 10.753 -1.320 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.375 11.541 -2.768 1.00 0.00 H new ATOM 0 HG2 ARG A 23 17.635 13.457 -1.588 1.00 0.00 H new ATOM 0 HG3 ARG A 23 17.547 12.608 -0.058 1.00 0.00 H new ATOM 0 HD2 ARG A 23 20.049 12.430 -0.016 1.00 0.00 H new ATOM 0 HD3 ARG A 23 20.133 13.286 -1.543 1.00 0.00 H new ATOM 0 HE ARG A 23 19.818 15.304 -0.397 1.00 0.00 H new ATOM 0 HH11 ARG A 23 18.607 12.616 1.620 1.00 0.00 H new ATOM 0 HH12 ARG A 23 18.260 13.658 3.005 1.00 0.00 H new ATOM 0 HH21 ARG A 23 19.369 16.617 1.369 1.00 0.00 H new ATOM 0 HH22 ARG A 23 18.697 15.938 2.855 1.00 0.00 H new ATOM 444 N ASP A 24 14.777 10.331 -2.795 1.00 0.00 N ATOM 445 CA ASP A 24 13.817 10.575 -3.857 1.00 0.00 C ATOM 446 C ASP A 24 12.419 10.712 -3.253 1.00 0.00 C ATOM 447 O ASP A 24 11.876 11.813 -3.178 1.00 0.00 O ATOM 448 CB ASP A 24 13.790 9.412 -4.852 1.00 0.00 C ATOM 449 CG ASP A 24 14.713 9.576 -6.062 1.00 0.00 C ATOM 450 OD1 ASP A 24 15.637 8.776 -6.272 1.00 0.00 O ATOM 451 OD2 ASP A 24 14.447 10.587 -6.817 1.00 0.00 O ATOM 0 H ASP A 24 14.493 9.623 -2.118 1.00 0.00 H new ATOM 0 HA ASP A 24 14.112 11.487 -4.375 1.00 0.00 H new ATOM 0 HB2 ASP A 24 14.064 8.497 -4.326 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.768 9.282 -5.208 1.00 0.00 H new ATOM 457 N ILE A 25 11.874 9.577 -2.838 1.00 0.00 N ATOM 458 CA ILE A 25 10.548 9.557 -2.243 1.00 0.00 C ATOM 459 C ILE A 25 10.516 8.524 -1.115 1.00 0.00 C ATOM 460 O ILE A 25 10.280 8.869 0.042 1.00 0.00 O ATOM 461 CB ILE A 25 9.482 9.330 -3.316 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.844 10.058 -4.612 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.095 9.726 -2.805 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.643 11.568 -4.467 1.00 0.00 C ATOM 0 H ILE A 25 12.327 8.665 -2.902 1.00 0.00 H new ATOM 0 HA ILE A 25 10.316 10.524 -1.797 1.00 0.00 H new ATOM 0 HB ILE A 25 9.449 8.264 -3.543 1.00 0.00 H new ATOM 0 HG12 ILE A 25 10.881 9.849 -4.873 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.228 9.682 -5.429 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.356 9.554 -3.588 1.00 0.00 H new ATOM 0 HG22 ILE A 25 7.844 9.125 -1.931 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.096 10.781 -2.532 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.907 12.062 -5.402 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.599 11.775 -4.230 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.279 11.944 -3.666 1.00 0.00 H new ATOM 476 N ILE A 26 10.756 7.276 -1.492 1.00 0.00 N ATOM 477 CA ILE A 26 10.758 6.191 -0.527 1.00 0.00 C ATOM 478 C ILE A 26 11.493 4.987 -1.121 1.00 0.00 C ATOM 479 O ILE A 26 10.915 3.911 -1.265 1.00 0.00 O ATOM 480 CB ILE A 26 9.331 5.876 -0.072 1.00 0.00 C ATOM 481 CG1 ILE A 26 8.850 6.894 0.964 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.224 4.439 0.444 1.00 0.00 C ATOM 483 CD1 ILE A 26 7.951 7.950 0.318 1.00 0.00 C ATOM 0 H ILE A 26 10.950 6.993 -2.453 1.00 0.00 H new ATOM 0 HA ILE A 26 11.299 6.483 0.373 1.00 0.00 H new ATOM 0 HB ILE A 26 8.671 5.958 -0.936 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.304 6.382 1.756 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.709 7.378 1.430 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.200 4.241 0.761 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.498 3.746 -0.351 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.898 4.305 1.290 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.623 8.661 1.076 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.508 8.477 -0.457 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.081 7.465 -0.126 1.00 0.00 H new ATOM 495 N GLN A 27 12.758 5.209 -1.448 1.00 0.00 N ATOM 496 CA GLN A 27 13.578 4.156 -2.023 1.00 0.00 C ATOM 497 C GLN A 27 12.700 3.138 -2.753 1.00 0.00 C ATOM 498 O GLN A 27 12.835 1.934 -2.542 1.00 0.00 O ATOM 499 CB GLN A 27 14.429 3.477 -0.949 1.00 0.00 C ATOM 500 CG GLN A 27 15.128 2.235 -1.507 1.00 0.00 C ATOM 501 CD GLN A 27 16.528 2.079 -0.911 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.496 2.661 -1.372 1.00 0.00 O ATOM 503 NE2 GLN A 27 16.581 1.263 0.138 1.00 0.00 N ATOM 0 H GLN A 27 13.235 6.102 -1.326 1.00 0.00 H new ATOM 0 HA GLN A 27 14.257 4.605 -2.748 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.173 4.179 -0.572 1.00 0.00 H new ATOM 0 HB3 GLN A 27 13.799 3.196 -0.105 1.00 0.00 H new ATOM 0 HG2 GLN A 27 14.534 1.349 -1.285 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.197 2.309 -2.592 1.00 0.00 H new ATOM 0 HE21 GLN A 27 15.732 0.807 0.473 1.00 0.00 H new ATOM 0 HE22 GLN A 27 17.470 1.093 0.607 1.00 0.00 H new ATOM 512 N ARG A 28 11.820 3.659 -3.595 1.00 0.00 N ATOM 513 CA ARG A 28 10.919 2.810 -4.357 1.00 0.00 C ATOM 514 C ARG A 28 10.048 3.658 -5.285 1.00 0.00 C ATOM 515 O ARG A 28 10.275 3.693 -6.494 1.00 0.00 O ATOM 516 CB ARG A 28 10.018 1.992 -3.430 1.00 0.00 C ATOM 517 CG ARG A 28 8.625 1.814 -4.037 1.00 0.00 C ATOM 518 CD ARG A 28 7.984 0.506 -3.567 1.00 0.00 C ATOM 519 NE ARG A 28 6.716 0.274 -4.294 1.00 0.00 N ATOM 520 CZ ARG A 28 6.131 -0.935 -4.427 1.00 0.00 C ATOM 521 NH1 ARG A 28 6.695 -2.034 -3.882 1.00 0.00 N ATOM 522 NH2 ARG A 28 4.998 -1.027 -5.098 1.00 0.00 N ATOM 0 H ARG A 28 11.711 4.659 -3.767 1.00 0.00 H new ATOM 0 HA ARG A 28 11.528 2.127 -4.949 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.467 1.016 -3.249 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.937 2.490 -2.464 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.992 2.655 -3.755 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.695 1.818 -5.125 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.668 -0.326 -3.737 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.795 0.549 -2.494 1.00 0.00 H new ATOM 0 HE ARG A 28 6.256 1.078 -4.721 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.570 -1.955 -3.365 1.00 0.00 H new ATOM 0 HH12 ARG A 28 6.246 -2.944 -3.988 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.578 -0.192 -5.506 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.543 -1.933 -5.208 1.00 0.00 H new ATOM 535 N MET A 29 9.071 4.321 -4.686 1.00 0.00 N ATOM 536 CA MET A 29 8.165 5.167 -5.444 1.00 0.00 C ATOM 537 C MET A 29 8.892 5.845 -6.607 1.00 0.00 C ATOM 538 O MET A 29 8.264 6.264 -7.578 1.00 0.00 O ATOM 539 CB MET A 29 7.570 6.233 -4.522 1.00 0.00 C ATOM 540 CG MET A 29 7.669 5.808 -3.055 1.00 0.00 C ATOM 541 SD MET A 29 6.543 6.774 -2.064 1.00 0.00 S ATOM 542 CE MET A 29 4.985 6.109 -2.626 1.00 0.00 C ATOM 0 H MET A 29 8.886 4.290 -3.683 1.00 0.00 H new ATOM 0 HA MET A 29 7.370 4.543 -5.852 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.094 7.178 -4.667 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.526 6.404 -4.785 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.434 4.748 -2.958 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.690 5.943 -2.697 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.259 6.148 -1.814 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.621 6.698 -3.468 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.123 5.074 -2.939 1.00 0.00 H new ATOM 552 N HIS A 30 10.207 5.933 -6.470 1.00 0.00 N ATOM 553 CA HIS A 30 11.027 6.553 -7.497 1.00 0.00 C ATOM 554 C HIS A 30 10.888 5.771 -8.805 1.00 0.00 C ATOM 555 O HIS A 30 10.921 6.355 -9.888 1.00 0.00 O ATOM 556 CB HIS A 30 12.479 6.678 -7.032 1.00 0.00 C ATOM 557 CG HIS A 30 12.639 6.750 -5.533 1.00 0.00 C ATOM 558 ND1 HIS A 30 13.706 6.176 -4.863 1.00 0.00 N ATOM 559 CD2 HIS A 30 11.858 7.336 -4.580 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.562 6.411 -3.567 1.00 0.00 C ATOM 561 NE2 HIS A 30 12.417 7.130 -3.394 1.00 0.00 N ATOM 0 H HIS A 30 10.725 5.585 -5.663 1.00 0.00 H new ATOM 0 HA HIS A 30 10.678 7.569 -7.682 1.00 0.00 H new ATOM 0 HB2 HIS A 30 13.045 5.825 -7.407 1.00 0.00 H new ATOM 0 HB3 HIS A 30 12.917 7.571 -7.477 1.00 0.00 H new ATOM 0 HD1 HIS A 30 14.473 5.660 -5.294 1.00 0.00 H new ATOM 0 HD2 HIS A 30 10.940 7.876 -4.760 1.00 0.00 H new ATOM 0 HE1 HIS A 30 14.234 6.089 -2.785 1.00 0.00 H new ATOM 569 N LEU A 31 10.737 4.463 -8.662 1.00 0.00 N ATOM 570 CA LEU A 31 10.593 3.596 -9.819 1.00 0.00 C ATOM 571 C LEU A 31 9.185 3.752 -10.397 1.00 0.00 C ATOM 572 O LEU A 31 8.490 4.720 -10.092 1.00 0.00 O ATOM 573 CB LEU A 31 10.951 2.154 -9.456 1.00 0.00 C ATOM 574 CG LEU A 31 12.216 1.591 -10.109 1.00 0.00 C ATOM 575 CD1 LEU A 31 12.446 0.136 -9.695 1.00 0.00 C ATOM 576 CD2 LEU A 31 12.165 1.752 -11.630 1.00 0.00 C ATOM 0 H LEU A 31 10.711 3.982 -7.763 1.00 0.00 H new ATOM 0 HA LEU A 31 11.294 3.887 -10.602 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.066 2.091 -8.374 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.111 1.513 -9.725 1.00 0.00 H new ATOM 0 HG LEU A 31 13.070 2.166 -9.752 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.351 -0.240 -10.173 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.557 0.079 -8.612 1.00 0.00 H new ATOM 0 HD13 LEU A 31 11.594 -0.469 -10.005 1.00 0.00 H new ATOM 0 HD21 LEU A 31 13.075 1.344 -12.070 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.301 1.217 -12.024 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.083 2.809 -11.881 1.00 0.00 H new ATOM 588 N ARG A 32 8.807 2.786 -11.220 1.00 0.00 N ATOM 589 CA ARG A 32 7.494 2.804 -11.844 1.00 0.00 C ATOM 590 C ARG A 32 7.314 1.575 -12.738 1.00 0.00 C ATOM 591 O ARG A 32 6.473 1.575 -13.635 1.00 0.00 O ATOM 592 CB ARG A 32 7.300 4.069 -12.680 1.00 0.00 C ATOM 593 CG ARG A 32 5.845 4.207 -13.135 1.00 0.00 C ATOM 594 CD ARG A 32 5.165 5.391 -12.444 1.00 0.00 C ATOM 595 NE ARG A 32 5.019 6.516 -13.394 1.00 0.00 N ATOM 596 CZ ARG A 32 4.852 7.804 -13.024 1.00 0.00 C ATOM 597 NH1 ARG A 32 4.809 8.140 -11.717 1.00 0.00 N ATOM 598 NH2 ARG A 32 4.733 8.728 -13.958 1.00 0.00 N ATOM 0 H ARG A 32 9.387 1.985 -11.470 1.00 0.00 H new ATOM 0 HA ARG A 32 6.748 2.790 -11.049 1.00 0.00 H new ATOM 0 HB2 ARG A 32 7.587 4.943 -12.095 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.956 4.038 -13.550 1.00 0.00 H new ATOM 0 HG2 ARG A 32 5.809 4.343 -14.216 1.00 0.00 H new ATOM 0 HG3 ARG A 32 5.301 3.289 -12.911 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.186 5.091 -12.070 1.00 0.00 H new ATOM 0 HD3 ARG A 32 5.753 5.706 -11.582 1.00 0.00 H new ATOM 0 HE ARG A 32 5.046 6.305 -14.392 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.903 7.419 -11.002 1.00 0.00 H new ATOM 0 HH12 ARG A 32 4.683 9.115 -11.445 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.768 8.465 -14.943 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.606 9.705 -13.695 1.00 0.00 H new ATOM 611 N GLN A 33 8.119 0.560 -12.463 1.00 0.00 N ATOM 612 CA GLN A 33 8.059 -0.672 -13.232 1.00 0.00 C ATOM 613 C GLN A 33 6.651 -1.269 -13.168 1.00 0.00 C ATOM 614 O GLN A 33 6.323 -2.175 -13.933 1.00 0.00 O ATOM 615 CB GLN A 33 9.103 -1.676 -12.741 1.00 0.00 C ATOM 616 CG GLN A 33 8.633 -2.377 -11.465 1.00 0.00 C ATOM 617 CD GLN A 33 9.101 -1.622 -10.219 1.00 0.00 C ATOM 618 OE1 GLN A 33 8.385 -0.536 -9.944 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 10.050 -2.001 -9.552 1.00 0.00 N flip ATOM 0 H GLN A 33 8.816 0.565 -11.719 1.00 0.00 H new ATOM 0 HA GLN A 33 8.288 -0.440 -14.272 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.294 -2.417 -13.518 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.046 -1.162 -12.552 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.545 -2.448 -11.464 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.019 -3.396 -11.443 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.557 -2.845 -9.820 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.336 -1.474 -8.727 1.00 0.00 H new ATOM 628 N TYR A 34 5.858 -0.738 -12.250 1.00 0.00 N ATOM 629 CA TYR A 34 4.494 -1.207 -12.077 1.00 0.00 C ATOM 630 C TYR A 34 3.530 -0.438 -12.983 1.00 0.00 C ATOM 631 O TYR A 34 2.339 -0.344 -12.692 1.00 0.00 O ATOM 632 CB TYR A 34 4.134 -0.928 -10.616 1.00 0.00 C ATOM 633 CG TYR A 34 3.595 0.482 -10.368 1.00 0.00 C ATOM 634 CD1 TYR A 34 4.469 1.540 -10.226 1.00 0.00 C ATOM 635 CD2 TYR A 34 2.235 0.697 -10.284 1.00 0.00 C ATOM 636 CE1 TYR A 34 3.962 2.868 -9.992 1.00 0.00 C ATOM 637 CE2 TYR A 34 1.727 2.023 -10.049 1.00 0.00 C ATOM 638 CZ TYR A 34 2.616 3.044 -9.915 1.00 0.00 C ATOM 639 OH TYR A 34 2.137 4.297 -9.694 1.00 0.00 O ATOM 0 H TYR A 34 6.134 0.013 -11.618 1.00 0.00 H new ATOM 0 HA TYR A 34 4.417 -2.264 -12.332 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.388 -1.654 -10.291 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.019 -1.082 -9.998 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.534 1.373 -10.290 1.00 0.00 H new ATOM 0 HD2 TYR A 34 1.550 -0.131 -10.395 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.636 3.705 -9.880 1.00 0.00 H new ATOM 0 HE2 TYR A 34 0.664 2.203 -9.981 1.00 0.00 H new ATOM 0 HH TYR A 34 1.158 4.272 -9.664 1.00 0.00 H new ATOM 649 N GLU A 35 4.083 0.093 -14.065 1.00 0.00 N ATOM 650 CA GLU A 35 3.288 0.850 -15.016 1.00 0.00 C ATOM 651 C GLU A 35 2.139 -0.008 -15.550 1.00 0.00 C ATOM 652 O GLU A 35 1.750 -0.991 -14.922 1.00 0.00 O ATOM 653 CB GLU A 35 4.156 1.378 -16.159 1.00 0.00 C ATOM 654 CG GLU A 35 3.701 2.772 -16.595 1.00 0.00 C ATOM 655 CD GLU A 35 4.060 3.033 -18.060 1.00 0.00 C ATOM 656 OE1 GLU A 35 5.247 3.160 -18.394 1.00 0.00 O ATOM 657 OE2 GLU A 35 3.054 3.100 -18.864 1.00 0.00 O ATOM 0 H GLU A 35 5.072 0.013 -14.303 1.00 0.00 H new ATOM 0 HA GLU A 35 2.863 1.711 -14.500 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.198 1.415 -15.842 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.104 0.693 -17.006 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.624 2.866 -16.459 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.169 3.526 -15.962 1.00 0.00 H new ATOM 665 N LEU A 36 1.628 0.396 -16.703 1.00 0.00 N ATOM 666 CA LEU A 36 0.532 -0.323 -17.329 1.00 0.00 C ATOM 667 C LEU A 36 0.758 -1.828 -17.171 1.00 0.00 C ATOM 668 O LEU A 36 -0.196 -2.602 -17.115 1.00 0.00 O ATOM 669 CB LEU A 36 0.359 0.121 -18.783 1.00 0.00 C ATOM 670 CG LEU A 36 1.167 -0.656 -19.823 1.00 0.00 C ATOM 671 CD1 LEU A 36 2.655 -0.666 -19.466 1.00 0.00 C ATOM 672 CD2 LEU A 36 0.611 -2.070 -20.006 1.00 0.00 C ATOM 0 H LEU A 36 1.953 1.213 -17.221 1.00 0.00 H new ATOM 0 HA LEU A 36 -0.409 -0.086 -16.833 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.697 0.045 -19.042 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.630 1.174 -18.855 1.00 0.00 H new ATOM 0 HG LEU A 36 1.070 -0.146 -20.781 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.207 -1.225 -20.222 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.027 0.358 -19.428 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.793 -1.138 -18.493 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.204 -2.601 -20.751 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.657 -2.605 -19.057 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.425 -2.013 -20.340 1.00 0.00 H new ATOM 684 N LEU A 37 2.028 -2.199 -17.100 1.00 0.00 N ATOM 685 CA LEU A 37 2.393 -3.597 -16.949 1.00 0.00 C ATOM 686 C LEU A 37 1.398 -4.280 -16.007 1.00 0.00 C ATOM 687 O LEU A 37 0.658 -5.170 -16.420 1.00 0.00 O ATOM 688 CB LEU A 37 3.851 -3.726 -16.502 1.00 0.00 C ATOM 689 CG LEU A 37 4.824 -4.283 -17.542 1.00 0.00 C ATOM 690 CD1 LEU A 37 6.272 -4.150 -17.065 1.00 0.00 C ATOM 691 CD2 LEU A 37 4.471 -5.727 -17.906 1.00 0.00 C ATOM 0 H LEU A 37 2.818 -1.555 -17.144 1.00 0.00 H new ATOM 0 HA LEU A 37 2.332 -4.112 -17.908 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.204 -2.742 -16.193 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.885 -4.367 -15.621 1.00 0.00 H new ATOM 0 HG LEU A 37 4.728 -3.689 -18.451 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.943 -4.554 -17.823 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.505 -3.098 -16.897 1.00 0.00 H new ATOM 0 HD13 LEU A 37 6.401 -4.703 -16.135 1.00 0.00 H new ATOM 0 HD21 LEU A 37 5.178 -6.099 -18.647 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.520 -6.350 -17.013 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.462 -5.762 -18.318 1.00 0.00 H new TER 703 LEU A 37