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 -128:sc= 0 (180deg=-0.0133) USER MOD Single : A 13 ASN : amide:sc= -0.212 K(o=-0.21,f=-7.2!) 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= 0.95 K(o=0.95,f=-7.5!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) 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) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.163 X(o=0.16,f=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 -9.094 -4.310 1.898 1.00 0.00 N ATOM 26 CA LEU A 2 -8.496 -3.951 0.600 1.00 0.00 C ATOM 27 C LEU A 2 -9.264 -4.593 -0.583 1.00 0.00 C ATOM 28 O LEU A 2 -10.017 -5.550 -0.361 1.00 0.00 O ATOM 29 CB LEU A 2 -7.015 -4.390 0.598 1.00 0.00 C ATOM 30 CG LEU A 2 -6.070 -3.567 1.492 1.00 0.00 C ATOM 31 CD1 LEU A 2 -4.700 -4.238 1.560 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.865 -2.159 0.942 1.00 0.00 C ATOM 0 HA LEU A 2 -8.562 -2.871 0.467 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.965 -5.433 0.912 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.644 -4.347 -0.426 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.530 -3.511 2.479 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.038 -3.649 2.194 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.806 -5.240 1.977 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.277 -4.305 0.557 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.193 -1.606 1.598 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.431 -2.218 -0.056 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.825 -1.645 0.890 1.00 0.00 H new ATOM 44 N PRO A 3 -9.094 -4.106 -1.833 1.00 0.00 N ATOM 45 CA PRO A 3 -9.734 -4.682 -3.022 1.00 0.00 C ATOM 46 C PRO A 3 -9.170 -6.076 -3.391 1.00 0.00 C ATOM 47 O PRO A 3 -8.169 -6.509 -2.808 1.00 0.00 O ATOM 48 CB PRO A 3 -9.535 -3.657 -4.152 1.00 0.00 C ATOM 49 CG PRO A 3 -8.982 -2.405 -3.474 1.00 0.00 C ATOM 50 CD PRO A 3 -8.305 -2.946 -2.224 1.00 0.00 C ATOM 0 HA PRO A 3 -10.793 -4.862 -2.837 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.843 -4.033 -4.906 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.476 -3.445 -4.660 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.276 -1.879 -4.117 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.775 -1.699 -3.227 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.270 -3.224 -2.426 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.286 -2.198 -1.432 1.00 0.00 H new ATOM 58 N PRO A 4 -9.762 -6.793 -4.370 1.00 0.00 N ATOM 59 CA PRO A 4 -9.379 -8.165 -4.720 1.00 0.00 C ATOM 60 C PRO A 4 -7.878 -8.356 -5.012 1.00 0.00 C ATOM 61 O PRO A 4 -7.302 -7.711 -5.891 1.00 0.00 O ATOM 62 CB PRO A 4 -10.254 -8.544 -5.920 1.00 0.00 C ATOM 63 CG PRO A 4 -11.515 -7.714 -5.692 1.00 0.00 C ATOM 64 CD PRO A 4 -10.956 -6.414 -5.115 1.00 0.00 C ATOM 0 HA PRO A 4 -9.544 -8.822 -3.866 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.772 -8.297 -6.866 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.471 -9.612 -5.942 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.062 -7.544 -6.619 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.203 -8.202 -5.001 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.714 -5.706 -5.908 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.685 -5.929 -4.466 1.00 0.00 H new ATOM 72 N GLY A 5 -7.250 -9.265 -4.261 1.00 0.00 N ATOM 73 CA GLY A 5 -5.834 -9.635 -4.372 1.00 0.00 C ATOM 74 C GLY A 5 -4.823 -8.667 -3.737 1.00 0.00 C ATOM 75 O GLY A 5 -3.644 -9.015 -3.652 1.00 0.00 O ATOM 0 H GLY A 5 -7.733 -9.785 -3.529 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.700 -10.616 -3.916 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.590 -9.739 -5.429 1.00 0.00 H new ATOM 79 N TRP A 6 -5.239 -7.486 -3.267 1.00 0.00 N ATOM 80 CA TRP A 6 -4.361 -6.524 -2.584 1.00 0.00 C ATOM 81 C TRP A 6 -4.032 -6.893 -1.127 1.00 0.00 C ATOM 82 O TRP A 6 -4.898 -7.344 -0.374 1.00 0.00 O ATOM 83 CB TRP A 6 -4.954 -5.113 -2.651 1.00 0.00 C ATOM 84 CG TRP A 6 -4.960 -4.445 -3.990 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.954 -4.540 -4.900 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.861 -3.780 -4.687 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.610 -3.855 -6.046 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.308 -3.414 -5.993 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.536 -3.435 -4.343 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.478 -2.771 -6.919 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.698 -2.768 -5.259 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.163 -2.442 -6.547 1.00 0.00 C ATOM 0 H TRP A 6 -6.204 -7.166 -3.350 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.414 -6.557 -3.123 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.981 -5.159 -2.290 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.401 -4.479 -1.958 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.881 -5.074 -4.752 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.240 -3.696 -6.832 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.159 -3.686 -3.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.843 -2.531 -7.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.691 -2.505 -4.970 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.511 -1.941 -7.247 1.00 0.00 H new ATOM 103 N GLU A 7 -2.790 -6.641 -0.710 1.00 0.00 N ATOM 104 CA GLU A 7 -2.286 -6.798 0.662 1.00 0.00 C ATOM 105 C GLU A 7 -1.116 -5.828 0.943 1.00 0.00 C ATOM 106 O GLU A 7 -0.401 -5.419 0.022 1.00 0.00 O ATOM 107 CB GLU A 7 -1.914 -8.280 0.889 1.00 0.00 C ATOM 108 CG GLU A 7 -1.205 -8.691 2.196 1.00 0.00 C ATOM 109 CD GLU A 7 -1.889 -8.291 3.524 1.00 0.00 C ATOM 110 OE1 GLU A 7 -1.644 -8.971 4.550 1.00 0.00 O ATOM 111 OE2 GLU A 7 -2.648 -7.294 3.582 1.00 0.00 O ATOM 0 H GLU A 7 -2.070 -6.305 -1.349 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.063 -6.531 1.379 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.833 -8.862 0.818 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.277 -8.588 0.060 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.086 -9.774 2.190 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.204 -8.260 2.188 1.00 0.00 H new ATOM 118 N LYS A 8 -0.911 -5.437 2.207 1.00 0.00 N ATOM 119 CA LYS A 8 0.242 -4.616 2.625 1.00 0.00 C ATOM 120 C LYS A 8 1.578 -5.358 2.529 1.00 0.00 C ATOM 121 O LYS A 8 1.668 -6.558 2.799 1.00 0.00 O ATOM 122 CB LYS A 8 0.041 -4.018 4.026 1.00 0.00 C ATOM 123 CG LYS A 8 -0.890 -2.800 3.961 1.00 0.00 C ATOM 124 CD LYS A 8 -1.192 -2.198 5.340 1.00 0.00 C ATOM 125 CE LYS A 8 0.037 -1.509 5.950 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.275 -0.921 7.279 1.00 0.00 N ATOM 0 H LYS A 8 -1.539 -5.679 2.973 1.00 0.00 H new ATOM 0 HA LYS A 8 0.292 -3.794 1.911 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.381 -4.771 4.692 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.004 -3.725 4.445 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.436 -2.036 3.330 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.827 -3.091 3.485 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.004 -1.477 5.250 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.537 -2.985 6.011 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.848 -2.230 6.051 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.388 -0.726 5.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.576 -0.463 7.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.032 -0.215 7.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.587 -1.673 7.927 1.00 0.00 H new ATOM 140 N ARG A 9 2.624 -4.613 2.174 1.00 0.00 N ATOM 141 CA ARG A 9 3.998 -5.087 1.925 1.00 0.00 C ATOM 142 C ARG A 9 5.013 -4.021 2.371 1.00 0.00 C ATOM 143 O ARG A 9 4.625 -2.889 2.664 1.00 0.00 O ATOM 144 CB ARG A 9 4.089 -5.458 0.430 1.00 0.00 C ATOM 145 CG ARG A 9 5.296 -6.332 0.062 1.00 0.00 C ATOM 146 CD ARG A 9 5.125 -6.887 -1.359 1.00 0.00 C ATOM 147 NE ARG A 9 6.321 -7.628 -1.801 1.00 0.00 N ATOM 148 CZ ARG A 9 6.510 -8.936 -1.795 1.00 0.00 C ATOM 149 NH1 ARG A 9 7.597 -9.442 -2.302 1.00 0.00 N ATOM 150 NH2 ARG A 9 5.646 -9.770 -1.286 1.00 0.00 N ATOM 0 H ARG A 9 2.538 -3.605 2.043 1.00 0.00 H new ATOM 0 HA ARG A 9 4.242 -5.974 2.509 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.177 -5.981 0.143 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.129 -4.540 -0.157 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.213 -5.746 0.125 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.392 -7.152 0.773 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.256 -7.545 -1.391 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.929 -6.067 -2.049 1.00 0.00 H new ATOM 0 HE ARG A 9 7.094 -7.064 -2.153 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.305 -8.829 -2.705 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.740 -10.452 -2.296 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.783 -9.420 -0.871 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.834 -10.772 -1.303 1.00 0.00 H new ATOM 164 N MET A 10 6.300 -4.357 2.453 1.00 0.00 N ATOM 165 CA MET A 10 7.320 -3.464 3.025 1.00 0.00 C ATOM 166 C MET A 10 8.725 -3.752 2.478 1.00 0.00 C ATOM 167 O MET A 10 9.143 -4.905 2.351 1.00 0.00 O ATOM 168 CB MET A 10 7.299 -3.585 4.561 1.00 0.00 C ATOM 169 CG MET A 10 8.155 -2.519 5.259 1.00 0.00 C ATOM 170 SD MET A 10 8.238 -2.659 7.066 1.00 0.00 S ATOM 171 CE MET A 10 9.355 -4.080 7.225 1.00 0.00 C ATOM 0 H MET A 10 6.669 -5.251 2.128 1.00 0.00 H new ATOM 0 HA MET A 10 7.076 -2.443 2.731 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.270 -3.504 4.912 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.656 -4.574 4.847 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.168 -2.570 4.859 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.761 -1.535 5.004 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.903 -4.827 7.877 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.531 -4.516 6.242 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.303 -3.752 7.652 1.00 0.00 H new ATOM 181 N PHE A 11 9.445 -2.678 2.154 1.00 0.00 N ATOM 182 CA PHE A 11 10.838 -2.675 1.706 1.00 0.00 C ATOM 183 C PHE A 11 11.883 -2.969 2.798 1.00 0.00 C ATOM 184 O PHE A 11 11.616 -2.789 3.989 1.00 0.00 O ATOM 185 CB PHE A 11 11.126 -1.352 0.982 1.00 0.00 C ATOM 186 CG PHE A 11 10.435 -1.181 -0.357 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.850 -1.928 -1.477 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.392 -0.244 -0.493 1.00 0.00 C ATOM 189 CE1 PHE A 11 10.225 -1.737 -2.724 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.771 -0.052 -1.739 1.00 0.00 C ATOM 191 CZ PHE A 11 9.186 -0.798 -2.855 1.00 0.00 C ATOM 0 H PHE A 11 9.052 -1.738 2.199 1.00 0.00 H new ATOM 0 HA PHE A 11 10.946 -3.516 1.022 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.830 -0.529 1.633 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.202 -1.267 0.830 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.649 -2.648 -1.379 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.068 0.329 0.363 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.544 -2.312 -3.581 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.974 0.670 -1.839 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.708 -0.651 -3.812 1.00 0.00 H new ATOM 201 N ALA A 12 13.102 -3.358 2.408 1.00 0.00 N ATOM 202 CA ALA A 12 14.211 -3.637 3.335 1.00 0.00 C ATOM 203 C ALA A 12 14.657 -2.410 4.168 1.00 0.00 C ATOM 204 O ALA A 12 15.215 -2.566 5.258 1.00 0.00 O ATOM 205 CB ALA A 12 15.377 -4.201 2.515 1.00 0.00 C ATOM 0 H ALA A 12 13.352 -3.490 1.428 1.00 0.00 H new ATOM 0 HA ALA A 12 13.863 -4.360 4.073 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.216 -4.418 3.177 1.00 0.00 H new ATOM 0 HB2 ALA A 12 15.061 -5.118 2.017 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.684 -3.469 1.768 1.00 0.00 H new ATOM 211 N ASN A 13 14.388 -1.191 3.681 1.00 0.00 N ATOM 212 CA ASN A 13 14.609 0.080 4.389 1.00 0.00 C ATOM 213 C ASN A 13 13.511 0.436 5.426 1.00 0.00 C ATOM 214 O ASN A 13 13.640 1.442 6.130 1.00 0.00 O ATOM 215 CB ASN A 13 14.799 1.204 3.346 1.00 0.00 C ATOM 216 CG ASN A 13 13.611 1.397 2.411 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.503 0.965 2.711 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.832 2.052 1.281 1.00 0.00 N ATOM 0 H ASN A 13 13.996 -1.057 2.749 1.00 0.00 H new ATOM 0 HA ASN A 13 15.512 -0.035 4.989 1.00 0.00 H new ATOM 0 HB2 ASN A 13 14.991 2.141 3.869 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.684 0.985 2.749 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.067 2.212 0.626 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.768 2.397 1.066 1.00 0.00 H new ATOM 224 N GLY A 14 12.437 -0.360 5.529 1.00 0.00 N ATOM 225 CA GLY A 14 11.314 -0.139 6.451 1.00 0.00 C ATOM 226 C GLY A 14 10.162 0.722 5.905 1.00 0.00 C ATOM 227 O GLY A 14 9.333 1.185 6.692 1.00 0.00 O ATOM 0 H GLY A 14 12.323 -1.197 4.958 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.911 -1.109 6.743 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.698 0.332 7.356 1.00 0.00 H new ATOM 231 N THR A 15 10.067 0.930 4.585 1.00 0.00 N ATOM 232 CA THR A 15 9.000 1.732 3.951 1.00 0.00 C ATOM 233 C THR A 15 7.883 0.784 3.510 1.00 0.00 C ATOM 234 O THR A 15 8.131 -0.210 2.824 1.00 0.00 O ATOM 235 CB THR A 15 9.556 2.473 2.721 1.00 0.00 C ATOM 236 OG1 THR A 15 10.388 3.525 3.154 1.00 0.00 O ATOM 237 CG2 THR A 15 8.494 3.104 1.818 1.00 0.00 C ATOM 0 H THR A 15 10.733 0.544 3.916 1.00 0.00 H new ATOM 0 HA THR A 15 8.619 2.467 4.661 1.00 0.00 H new ATOM 0 HB THR A 15 10.078 1.712 2.141 1.00 0.00 H new ATOM 0 HG1 THR A 15 10.747 4.000 2.375 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.979 3.603 0.979 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.828 2.327 1.442 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.917 3.832 2.389 1.00 0.00 H new ATOM 245 N VAL A 16 6.638 1.104 3.876 1.00 0.00 N ATOM 246 CA VAL A 16 5.442 0.274 3.624 1.00 0.00 C ATOM 247 C VAL A 16 4.766 0.740 2.330 1.00 0.00 C ATOM 248 O VAL A 16 4.733 1.934 2.014 1.00 0.00 O ATOM 249 CB VAL A 16 4.462 0.387 4.816 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.052 -0.157 4.546 1.00 0.00 C ATOM 251 CG2 VAL A 16 5.002 -0.381 6.029 1.00 0.00 C ATOM 0 H VAL A 16 6.422 1.970 4.370 1.00 0.00 H new ATOM 0 HA VAL A 16 5.737 -0.770 3.517 1.00 0.00 H new ATOM 0 HB VAL A 16 4.385 1.459 4.996 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.438 -0.035 5.438 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.603 0.391 3.718 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.113 -1.215 4.290 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.300 -0.291 6.858 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.124 -1.433 5.769 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.966 0.034 6.323 1.00 0.00 H new ATOM 261 N TYR A 17 4.200 -0.216 1.593 1.00 0.00 N ATOM 262 CA TYR A 17 3.440 -0.006 0.358 1.00 0.00 C ATOM 263 C TYR A 17 2.345 -1.084 0.218 1.00 0.00 C ATOM 264 O TYR A 17 2.193 -1.965 1.071 1.00 0.00 O ATOM 265 CB TYR A 17 4.420 -0.012 -0.834 1.00 0.00 C ATOM 266 CG TYR A 17 5.146 -1.316 -1.130 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.283 -1.681 -0.381 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.742 -2.118 -2.218 1.00 0.00 C ATOM 269 CE1 TYR A 17 7.038 -2.813 -0.744 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.488 -3.259 -2.576 1.00 0.00 C ATOM 271 CZ TYR A 17 6.654 -3.592 -1.854 1.00 0.00 C ATOM 272 OH TYR A 17 7.417 -4.649 -2.240 1.00 0.00 O ATOM 0 H TYR A 17 4.261 -1.201 1.851 1.00 0.00 H new ATOM 0 HA TYR A 17 2.933 0.959 0.381 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.867 0.277 -1.728 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.169 0.760 -0.659 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.576 -1.090 0.474 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.857 -1.856 -2.779 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.912 -3.085 -0.171 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.168 -3.877 -3.401 1.00 0.00 H new ATOM 0 HH TYR A 17 7.010 -5.079 -3.021 1.00 0.00 H new ATOM 282 N TYR A 18 1.570 -1.015 -0.862 1.00 0.00 N ATOM 283 CA TYR A 18 0.500 -1.953 -1.203 1.00 0.00 C ATOM 284 C TYR A 18 0.859 -2.807 -2.423 1.00 0.00 C ATOM 285 O TYR A 18 1.414 -2.295 -3.399 1.00 0.00 O ATOM 286 CB TYR A 18 -0.823 -1.195 -1.392 1.00 0.00 C ATOM 287 CG TYR A 18 -1.304 -0.504 -0.128 1.00 0.00 C ATOM 288 CD1 TYR A 18 -0.897 0.819 0.142 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.125 -1.188 0.790 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.293 1.453 1.336 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.533 -0.551 1.978 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.113 0.766 2.258 1.00 0.00 C ATOM 293 OH TYR A 18 -2.497 1.364 3.417 1.00 0.00 O ATOM 0 H TYR A 18 1.674 -0.273 -1.554 1.00 0.00 H new ATOM 0 HA TYR A 18 0.374 -2.650 -0.374 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.699 -0.452 -2.180 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.589 -1.893 -1.730 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.280 1.348 -0.569 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.441 -2.200 0.583 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.970 2.462 1.546 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.170 -1.073 2.677 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.059 0.748 3.932 1.00 0.00 H new ATOM 303 N PHE A 19 0.541 -4.100 -2.384 1.00 0.00 N ATOM 304 CA PHE A 19 0.891 -5.064 -3.427 1.00 0.00 C ATOM 305 C PHE A 19 -0.224 -6.061 -3.759 1.00 0.00 C ATOM 306 O PHE A 19 -0.859 -6.603 -2.853 1.00 0.00 O ATOM 307 CB PHE A 19 2.219 -5.746 -3.076 1.00 0.00 C ATOM 308 CG PHE A 19 2.589 -6.847 -4.043 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.045 -6.472 -5.315 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.423 -8.209 -3.728 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.320 -7.443 -6.285 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.728 -9.188 -4.692 1.00 0.00 C ATOM 313 CZ PHE A 19 3.171 -8.806 -5.973 1.00 0.00 C ATOM 0 H PHE A 19 0.022 -4.516 -1.611 1.00 0.00 H new ATOM 0 HA PHE A 19 1.020 -4.506 -4.354 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.013 -4.999 -3.063 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.154 -6.160 -2.070 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.185 -5.427 -5.548 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.064 -8.501 -2.752 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.646 -7.146 -7.271 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.622 -10.235 -4.449 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.396 -9.558 -6.714 1.00 0.00 H new ATOM 323 N ASN A 20 -0.475 -6.310 -5.045 1.00 0.00 N ATOM 324 CA ASN A 20 -1.493 -7.249 -5.502 1.00 0.00 C ATOM 325 C ASN A 20 -0.860 -8.600 -5.880 1.00 0.00 C ATOM 326 O ASN A 20 -0.125 -8.699 -6.865 1.00 0.00 O ATOM 327 CB ASN A 20 -2.269 -6.613 -6.662 1.00 0.00 C ATOM 328 CG ASN A 20 -3.559 -7.371 -6.910 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.566 -8.581 -7.073 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.680 -6.694 -6.945 1.00 0.00 N ATOM 0 H ASN A 20 0.031 -5.858 -5.806 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.198 -7.460 -4.698 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.490 -5.571 -6.432 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.657 -6.618 -7.564 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.563 -7.178 -7.109 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.670 -5.683 -6.808 1.00 0.00 H new ATOM 337 N HIS A 21 -1.165 -9.657 -5.123 1.00 0.00 N ATOM 338 CA HIS A 21 -0.583 -10.991 -5.340 1.00 0.00 C ATOM 339 C HIS A 21 -1.197 -11.744 -6.539 1.00 0.00 C ATOM 340 O HIS A 21 -0.576 -12.666 -7.073 1.00 0.00 O ATOM 341 CB HIS A 21 -0.646 -11.794 -4.026 1.00 0.00 C ATOM 342 CG HIS A 21 -1.857 -12.684 -3.849 1.00 0.00 C ATOM 343 ND1 HIS A 21 -1.910 -14.045 -4.172 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.054 -12.320 -3.302 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.133 -14.467 -3.809 1.00 0.00 C ATOM 346 NE2 HIS A 21 -3.840 -13.452 -3.284 1.00 0.00 N ATOM 0 H HIS A 21 -1.821 -9.616 -4.343 1.00 0.00 H new ATOM 0 HA HIS A 21 0.463 -10.863 -5.620 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.248 -12.414 -3.959 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.611 -11.092 -3.193 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.331 -11.337 -2.952 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.496 -15.478 -3.923 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.796 -13.510 -2.932 1.00 0.00 H new ATOM 354 N ILE A 22 -2.390 -11.335 -6.989 1.00 0.00 N ATOM 355 CA ILE A 22 -3.121 -11.913 -8.129 1.00 0.00 C ATOM 356 C ILE A 22 -2.628 -11.324 -9.463 1.00 0.00 C ATOM 357 O ILE A 22 -2.484 -12.048 -10.451 1.00 0.00 O ATOM 358 CB ILE A 22 -4.637 -11.648 -7.942 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.183 -12.196 -6.600 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.465 -12.184 -9.123 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.238 -13.722 -6.480 1.00 0.00 C ATOM 0 H ILE A 22 -2.894 -10.562 -6.554 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.938 -12.987 -8.161 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.745 -10.564 -7.915 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.564 -11.808 -5.791 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.188 -11.801 -6.449 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.521 -11.977 -8.951 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.145 -11.695 -10.043 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.316 -13.260 -9.213 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.635 -13.996 -5.503 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.884 -14.125 -7.260 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.234 -14.132 -6.592 1.00 0.00 H new ATOM 373 N THR A 23 -2.359 -10.014 -9.487 1.00 0.00 N ATOM 374 CA THR A 23 -2.051 -9.218 -10.695 1.00 0.00 C ATOM 375 C THR A 23 -0.617 -8.693 -10.820 1.00 0.00 C ATOM 376 O THR A 23 -0.246 -8.156 -11.866 1.00 0.00 O ATOM 377 CB THR A 23 -3.065 -8.076 -10.882 1.00 0.00 C ATOM 378 OG1 THR A 23 -2.737 -7.012 -10.019 1.00 0.00 O ATOM 379 CG2 THR A 23 -4.518 -8.441 -10.586 1.00 0.00 C ATOM 0 H THR A 23 -2.348 -9.451 -8.636 1.00 0.00 H new ATOM 0 HA THR A 23 -2.142 -9.941 -11.506 1.00 0.00 H new ATOM 0 HB THR A 23 -2.997 -7.819 -11.939 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.381 -6.283 -10.139 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.152 -7.569 -10.747 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.833 -9.247 -11.249 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.607 -8.768 -9.550 1.00 0.00 H new ATOM 387 N ASN A 24 0.191 -8.839 -9.763 1.00 0.00 N ATOM 388 CA ASN A 24 1.539 -8.276 -9.607 1.00 0.00 C ATOM 389 C ASN A 24 1.614 -6.730 -9.644 1.00 0.00 C ATOM 390 O ASN A 24 2.712 -6.168 -9.720 1.00 0.00 O ATOM 391 CB ASN A 24 2.549 -8.988 -10.536 1.00 0.00 C ATOM 392 CG ASN A 24 2.647 -10.482 -10.266 1.00 0.00 C ATOM 393 OD1 ASN A 24 1.902 -11.291 -10.801 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.603 -10.905 -9.468 1.00 0.00 N ATOM 0 H ASN A 24 -0.093 -9.383 -8.948 1.00 0.00 H new ATOM 0 HA ASN A 24 1.841 -8.493 -8.583 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.255 -8.830 -11.574 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.533 -8.535 -10.410 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.721 -11.904 -9.298 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.227 -10.234 -9.019 1.00 0.00 H new ATOM 401 N ALA A 25 0.478 -6.024 -9.568 1.00 0.00 N ATOM 402 CA ALA A 25 0.442 -4.566 -9.417 1.00 0.00 C ATOM 403 C ALA A 25 0.989 -4.106 -8.046 1.00 0.00 C ATOM 404 O ALA A 25 0.934 -4.844 -7.060 1.00 0.00 O ATOM 405 CB ALA A 25 -0.996 -4.082 -9.644 1.00 0.00 C ATOM 0 H ALA A 25 -0.447 -6.452 -9.610 1.00 0.00 H new ATOM 0 HA ALA A 25 1.098 -4.118 -10.163 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.037 -2.998 -9.534 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.318 -4.358 -10.648 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.656 -4.546 -8.911 1.00 0.00 H new ATOM 411 N SER A 26 1.488 -2.868 -7.966 1.00 0.00 N ATOM 412 CA SER A 26 1.976 -2.243 -6.721 1.00 0.00 C ATOM 413 C SER A 26 1.638 -0.746 -6.656 1.00 0.00 C ATOM 414 O SER A 26 1.560 -0.076 -7.691 1.00 0.00 O ATOM 415 CB SER A 26 3.485 -2.463 -6.533 1.00 0.00 C ATOM 416 OG SER A 26 4.243 -1.906 -7.594 1.00 0.00 O ATOM 0 H SER A 26 1.568 -2.256 -8.778 1.00 0.00 H new ATOM 0 HA SER A 26 1.455 -2.736 -5.901 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.801 -2.017 -5.590 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.689 -3.532 -6.465 1.00 0.00 H new ATOM 0 HG SER A 26 5.196 -2.067 -7.434 1.00 0.00 H new ATOM 422 N GLN A 27 1.446 -0.210 -5.445 1.00 0.00 N ATOM 423 CA GLN A 27 1.153 1.208 -5.186 1.00 0.00 C ATOM 424 C GLN A 27 1.715 1.721 -3.853 1.00 0.00 C ATOM 425 O GLN A 27 1.645 1.038 -2.833 1.00 0.00 O ATOM 426 CB GLN A 27 -0.366 1.470 -5.167 1.00 0.00 C ATOM 427 CG GLN A 27 -1.027 1.509 -6.549 1.00 0.00 C ATOM 428 CD GLN A 27 -2.500 1.938 -6.545 1.00 0.00 C ATOM 429 OE1 GLN A 27 -3.188 1.842 -7.555 1.00 0.00 O ATOM 430 NE2 GLN A 27 -3.042 2.499 -5.482 1.00 0.00 N ATOM 0 H GLN A 27 1.491 -0.766 -4.591 1.00 0.00 H new ATOM 0 HA GLN A 27 1.640 1.741 -6.003 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.847 0.694 -4.571 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.551 2.419 -4.664 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.466 2.193 -7.186 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.952 0.520 -7.000 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.499 2.596 -4.624 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.004 2.836 -5.518 1.00 0.00 H new ATOM 439 N PHE A 28 2.206 2.964 -3.846 1.00 0.00 N ATOM 440 CA PHE A 28 2.569 3.684 -2.618 1.00 0.00 C ATOM 441 C PHE A 28 1.384 4.263 -1.821 1.00 0.00 C ATOM 442 O PHE A 28 1.498 4.551 -0.628 1.00 0.00 O ATOM 443 CB PHE A 28 3.673 4.717 -2.889 1.00 0.00 C ATOM 444 CG PHE A 28 5.061 4.123 -3.045 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.571 3.840 -4.328 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.852 3.866 -1.908 1.00 0.00 C ATOM 447 CE1 PHE A 28 6.868 3.313 -4.473 1.00 0.00 C ATOM 448 CE2 PHE A 28 7.151 3.345 -2.055 1.00 0.00 C ATOM 449 CZ PHE A 28 7.659 3.069 -3.336 1.00 0.00 C ATOM 0 H PHE A 28 2.364 3.504 -4.697 1.00 0.00 H new ATOM 0 HA PHE A 28 2.973 2.927 -1.946 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.423 5.269 -3.795 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.689 5.437 -2.071 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.965 4.028 -5.202 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.461 4.069 -0.922 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.256 3.096 -5.457 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.758 3.157 -1.182 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.656 2.670 -3.447 1.00 0.00 H new ATOM 459 N GLU A 29 0.234 4.417 -2.489 1.00 0.00 N ATOM 460 CA GLU A 29 -1.041 4.894 -1.933 1.00 0.00 C ATOM 461 C GLU A 29 -2.084 3.759 -1.864 1.00 0.00 C ATOM 462 O GLU A 29 -2.108 2.876 -2.729 1.00 0.00 O ATOM 463 CB GLU A 29 -1.522 6.095 -2.769 1.00 0.00 C ATOM 464 CG GLU A 29 -2.842 6.712 -2.274 1.00 0.00 C ATOM 465 CD GLU A 29 -3.238 8.017 -3.001 1.00 0.00 C ATOM 466 OE1 GLU A 29 -4.322 8.567 -2.685 1.00 0.00 O ATOM 467 OE2 GLU A 29 -2.492 8.516 -3.881 1.00 0.00 O ATOM 0 H GLU A 29 0.163 4.201 -3.483 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.899 5.223 -0.904 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.748 6.863 -2.762 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.647 5.778 -3.804 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.642 5.982 -2.399 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.759 6.914 -1.206 1.00 0.00 H new ATOM 474 N ARG A 30 -2.960 3.789 -0.850 1.00 0.00 N ATOM 475 CA ARG A 30 -3.981 2.757 -0.588 1.00 0.00 C ATOM 476 C ARG A 30 -4.908 2.533 -1.810 1.00 0.00 C ATOM 477 O ARG A 30 -5.499 3.503 -2.296 1.00 0.00 O ATOM 478 CB ARG A 30 -4.715 3.122 0.719 1.00 0.00 C ATOM 479 CG ARG A 30 -5.828 2.142 1.125 1.00 0.00 C ATOM 480 CD ARG A 30 -7.203 2.581 0.598 1.00 0.00 C ATOM 481 NE ARG A 30 -8.028 1.443 0.162 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.627 0.533 0.903 1.00 0.00 C ATOM 483 NH1 ARG A 30 -9.366 -0.371 0.335 1.00 0.00 N ATOM 484 NH2 ARG A 30 -8.512 0.478 2.199 1.00 0.00 N ATOM 0 H ARG A 30 -2.981 4.549 -0.171 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.512 1.784 -0.442 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.985 3.177 1.527 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.147 4.117 0.612 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.594 1.149 0.742 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.864 2.065 2.212 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.730 3.130 1.379 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.066 3.268 -0.237 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.152 1.346 -0.846 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.480 -0.374 -0.679 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.833 -1.079 0.902 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.935 1.162 2.689 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.999 -0.249 2.724 1.00 0.00 H new ATOM 498 N PRO A 31 -5.042 1.294 -2.330 1.00 0.00 N ATOM 499 CA PRO A 31 -5.717 1.003 -3.602 1.00 0.00 C ATOM 500 C PRO A 31 -7.251 1.024 -3.524 1.00 0.00 C ATOM 501 O PRO A 31 -7.851 0.605 -2.530 1.00 0.00 O ATOM 502 CB PRO A 31 -5.199 -0.378 -4.027 1.00 0.00 C ATOM 503 CG PRO A 31 -4.927 -1.057 -2.689 1.00 0.00 C ATOM 504 CD PRO A 31 -4.393 0.088 -1.840 1.00 0.00 C ATOM 0 HA PRO A 31 -5.488 1.783 -4.328 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.936 -0.924 -4.616 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.297 -0.303 -4.635 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.832 -1.490 -2.263 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -4.201 -1.864 -2.784 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.616 -0.073 -0.785 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.309 0.166 -1.929 1.00 0.00 H new