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 -131:sc= 0 (180deg=-0.0108) USER MOD Single : A 13 ASN : amide:sc= -0.194 K(o=-0.19,f=-8.1!) 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= 1.34 K(o=1.3,f=-5.7!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.251 K(o=0.25,f=-5.2!) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 -8.480 -4.288 2.140 1.00 0.00 N ATOM 26 CA LEU A 2 -8.051 -3.855 0.801 1.00 0.00 C ATOM 27 C LEU A 2 -8.907 -4.491 -0.323 1.00 0.00 C ATOM 28 O LEU A 2 -9.637 -5.454 -0.052 1.00 0.00 O ATOM 29 CB LEU A 2 -6.556 -4.214 0.663 1.00 0.00 C ATOM 30 CG LEU A 2 -5.618 -3.443 1.613 1.00 0.00 C ATOM 31 CD1 LEU A 2 -4.281 -4.166 1.734 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.345 -2.033 1.093 1.00 0.00 C ATOM 0 HA LEU A 2 -8.194 -2.780 0.692 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.435 -5.282 0.843 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.245 -4.026 -0.365 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.112 -3.386 2.583 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.627 -3.612 2.407 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.444 -5.168 2.130 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -3.815 -4.235 0.751 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.681 -1.513 1.783 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.875 -2.092 0.112 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.285 -1.487 1.013 1.00 0.00 H new ATOM 44 N PRO A 3 -8.853 -3.980 -1.572 1.00 0.00 N ATOM 45 CA PRO A 3 -9.607 -4.531 -2.707 1.00 0.00 C ATOM 46 C PRO A 3 -9.113 -5.937 -3.124 1.00 0.00 C ATOM 47 O PRO A 3 -8.055 -6.378 -2.660 1.00 0.00 O ATOM 48 CB PRO A 3 -9.469 -3.507 -3.848 1.00 0.00 C ATOM 49 CG PRO A 3 -8.862 -2.265 -3.199 1.00 0.00 C ATOM 50 CD PRO A 3 -8.084 -2.828 -2.019 1.00 0.00 C ATOM 0 HA PRO A 3 -10.652 -4.680 -2.437 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.829 -3.888 -4.644 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.437 -3.284 -4.296 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.212 -1.728 -3.890 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.631 -1.564 -2.875 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.076 -3.118 -2.314 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -7.984 -2.089 -1.224 1.00 0.00 H new ATOM 58 N PRO A 4 -9.830 -6.654 -4.016 1.00 0.00 N ATOM 59 CA PRO A 4 -9.513 -8.037 -4.387 1.00 0.00 C ATOM 60 C PRO A 4 -8.057 -8.255 -4.837 1.00 0.00 C ATOM 61 O PRO A 4 -7.575 -7.634 -5.787 1.00 0.00 O ATOM 62 CB PRO A 4 -10.521 -8.411 -5.481 1.00 0.00 C ATOM 63 CG PRO A 4 -11.733 -7.552 -5.127 1.00 0.00 C ATOM 64 CD PRO A 4 -11.093 -6.258 -4.627 1.00 0.00 C ATOM 0 HA PRO A 4 -9.597 -8.684 -3.514 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.141 -8.184 -6.477 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.760 -9.474 -5.466 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.373 -7.379 -5.992 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.351 -8.020 -4.361 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.929 -5.560 -5.448 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.737 -5.756 -3.905 1.00 0.00 H new ATOM 72 N GLY A 5 -7.357 -9.156 -4.141 1.00 0.00 N ATOM 73 CA GLY A 5 -5.959 -9.528 -4.391 1.00 0.00 C ATOM 74 C GLY A 5 -4.892 -8.644 -3.731 1.00 0.00 C ATOM 75 O GLY A 5 -3.741 -9.076 -3.641 1.00 0.00 O ATOM 0 H GLY A 5 -7.764 -9.667 -3.357 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.812 -10.553 -4.051 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.790 -9.522 -5.468 1.00 0.00 H new ATOM 79 N TRP A 6 -5.230 -7.442 -3.253 1.00 0.00 N ATOM 80 CA TRP A 6 -4.288 -6.530 -2.586 1.00 0.00 C ATOM 81 C TRP A 6 -3.935 -6.930 -1.142 1.00 0.00 C ATOM 82 O TRP A 6 -4.803 -7.342 -0.369 1.00 0.00 O ATOM 83 CB TRP A 6 -4.815 -5.092 -2.617 1.00 0.00 C ATOM 84 CG TRP A 6 -4.850 -4.394 -3.944 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.888 -4.416 -4.808 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.761 -3.734 -4.665 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.572 -3.696 -5.943 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.261 -3.272 -5.920 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.412 -3.446 -4.368 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.467 -2.560 -6.832 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.605 -2.731 -5.275 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.128 -2.289 -6.503 1.00 0.00 C ATOM 0 H TRP A 6 -6.177 -7.068 -3.318 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.362 -6.602 -3.156 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.827 -5.096 -2.213 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.204 -4.496 -1.940 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.827 -4.922 -4.636 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.226 -3.503 -6.702 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.991 -3.779 -3.431 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.879 -2.225 -7.773 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.576 -2.521 -5.025 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.502 -1.742 -7.192 1.00 0.00 H new ATOM 103 N GLU A 7 -2.672 -6.743 -0.750 1.00 0.00 N ATOM 104 CA GLU A 7 -2.165 -6.920 0.620 1.00 0.00 C ATOM 105 C GLU A 7 -0.949 -6.002 0.894 1.00 0.00 C ATOM 106 O GLU A 7 -0.240 -5.596 -0.032 1.00 0.00 O ATOM 107 CB GLU A 7 -1.841 -8.412 0.849 1.00 0.00 C ATOM 108 CG GLU A 7 -1.442 -8.798 2.282 1.00 0.00 C ATOM 109 CD GLU A 7 -2.500 -8.398 3.327 1.00 0.00 C ATOM 110 OE1 GLU A 7 -2.429 -7.263 3.856 1.00 0.00 O ATOM 111 OE2 GLU A 7 -3.401 -9.210 3.640 1.00 0.00 O ATOM 0 H GLU A 7 -1.943 -6.453 -1.402 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.932 -6.622 1.334 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.712 -9.001 0.563 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.030 -8.695 0.178 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.279 -9.875 2.331 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.494 -8.321 2.531 1.00 0.00 H new ATOM 118 N LYS A 8 -0.701 -5.664 2.166 1.00 0.00 N ATOM 119 CA LYS A 8 0.461 -4.875 2.620 1.00 0.00 C ATOM 120 C LYS A 8 1.815 -5.567 2.428 1.00 0.00 C ATOM 121 O LYS A 8 1.940 -6.788 2.569 1.00 0.00 O ATOM 122 CB LYS A 8 0.292 -4.413 4.077 1.00 0.00 C ATOM 123 CG LYS A 8 -0.630 -3.189 4.160 1.00 0.00 C ATOM 124 CD LYS A 8 -0.854 -2.699 5.598 1.00 0.00 C ATOM 125 CE LYS A 8 0.427 -2.116 6.213 1.00 0.00 C ATOM 126 NZ LYS A 8 0.189 -1.608 7.589 1.00 0.00 N ATOM 0 H LYS A 8 -1.317 -5.937 2.932 1.00 0.00 H new ATOM 0 HA LYS A 8 0.478 -4.003 1.966 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.121 -5.226 4.675 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.266 -4.169 4.501 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.202 -2.379 3.569 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.593 -3.436 3.713 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.637 -1.941 5.605 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.207 -3.527 6.212 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.202 -2.882 6.236 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.798 -1.306 5.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.074 -1.222 7.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.533 -0.860 7.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.141 -2.387 8.194 1.00 0.00 H new ATOM 140 N ARG A 9 2.829 -4.756 2.125 1.00 0.00 N ATOM 141 CA ARG A 9 4.262 -5.095 2.017 1.00 0.00 C ATOM 142 C ARG A 9 5.135 -4.009 2.661 1.00 0.00 C ATOM 143 O ARG A 9 4.653 -2.916 2.965 1.00 0.00 O ATOM 144 CB ARG A 9 4.648 -5.251 0.535 1.00 0.00 C ATOM 145 CG ARG A 9 3.913 -6.334 -0.261 1.00 0.00 C ATOM 146 CD ARG A 9 4.200 -7.740 0.280 1.00 0.00 C ATOM 147 NE ARG A 9 3.498 -8.777 -0.499 1.00 0.00 N ATOM 148 CZ ARG A 9 2.431 -9.462 -0.127 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.022 -10.471 -0.841 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.751 -9.178 0.948 1.00 0.00 N ATOM 0 H ARG A 9 2.665 -3.768 1.933 1.00 0.00 H new ATOM 0 HA ARG A 9 4.432 -6.033 2.545 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.484 -4.295 0.039 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.717 -5.458 0.483 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.840 -6.144 -0.226 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.212 -6.280 -1.308 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.273 -7.928 0.253 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.892 -7.798 1.324 1.00 0.00 H new ATOM 0 HE ARG A 9 3.876 -8.988 -1.423 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.525 -10.733 -1.688 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.198 -10.999 -0.553 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.037 -8.399 1.541 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.933 -9.735 1.196 1.00 0.00 H new ATOM 164 N MET A 10 6.430 -4.281 2.824 1.00 0.00 N ATOM 165 CA MET A 10 7.401 -3.322 3.361 1.00 0.00 C ATOM 166 C MET A 10 8.828 -3.629 2.882 1.00 0.00 C ATOM 167 O MET A 10 9.279 -4.777 2.902 1.00 0.00 O ATOM 168 CB MET A 10 7.330 -3.310 4.901 1.00 0.00 C ATOM 169 CG MET A 10 8.129 -2.154 5.518 1.00 0.00 C ATOM 170 SD MET A 10 8.184 -2.138 7.331 1.00 0.00 S ATOM 171 CE MET A 10 9.372 -3.478 7.624 1.00 0.00 C ATOM 0 H MET A 10 6.841 -5.183 2.585 1.00 0.00 H new ATOM 0 HA MET A 10 7.143 -2.332 2.985 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.288 -3.234 5.213 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.710 -4.256 5.286 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.150 -2.196 5.139 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.700 -1.213 5.175 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.970 -4.164 8.370 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.549 -4.017 6.693 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.311 -3.059 7.985 1.00 0.00 H new ATOM 181 N PHE A 11 9.534 -2.583 2.455 1.00 0.00 N ATOM 182 CA PHE A 11 10.944 -2.597 2.061 1.00 0.00 C ATOM 183 C PHE A 11 11.948 -2.761 3.216 1.00 0.00 C ATOM 184 O PHE A 11 11.630 -2.473 4.373 1.00 0.00 O ATOM 185 CB PHE A 11 11.239 -1.343 1.226 1.00 0.00 C ATOM 186 CG PHE A 11 10.600 -1.303 -0.147 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.073 -2.131 -1.183 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.546 -0.405 -0.400 1.00 0.00 C ATOM 189 CE1 PHE A 11 10.495 -2.059 -2.464 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.974 -0.327 -1.681 1.00 0.00 C ATOM 191 CZ PHE A 11 9.446 -1.155 -2.714 1.00 0.00 C ATOM 0 H PHE A 11 9.118 -1.656 2.370 1.00 0.00 H new ATOM 0 HA PHE A 11 11.092 -3.498 1.466 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.907 -0.469 1.787 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.319 -1.254 1.107 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.881 -2.823 -0.994 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.175 0.227 0.394 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.857 -2.698 -3.256 1.00 0.00 H new ATOM 0 HE2 PHE A 11 8.171 0.370 -1.872 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.004 -1.098 -3.698 1.00 0.00 H new ATOM 201 N ALA A 12 13.190 -3.159 2.915 1.00 0.00 N ATOM 202 CA ALA A 12 14.262 -3.327 3.908 1.00 0.00 C ATOM 203 C ALA A 12 14.660 -2.018 4.636 1.00 0.00 C ATOM 204 O ALA A 12 15.183 -2.060 5.753 1.00 0.00 O ATOM 205 CB ALA A 12 15.468 -3.951 3.194 1.00 0.00 C ATOM 0 H ALA A 12 13.484 -3.377 1.963 1.00 0.00 H new ATOM 0 HA ALA A 12 13.891 -3.978 4.699 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.282 -4.088 3.906 1.00 0.00 H new ATOM 0 HB2 ALA A 12 15.184 -4.917 2.777 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.797 -3.291 2.391 1.00 0.00 H new ATOM 211 N ASN A 13 14.387 -0.857 4.029 1.00 0.00 N ATOM 212 CA ASN A 13 14.555 0.479 4.622 1.00 0.00 C ATOM 213 C ASN A 13 13.422 0.895 5.597 1.00 0.00 C ATOM 214 O ASN A 13 13.508 1.960 6.216 1.00 0.00 O ATOM 215 CB ASN A 13 14.736 1.511 3.486 1.00 0.00 C ATOM 216 CG ASN A 13 13.567 1.579 2.510 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.476 1.106 2.811 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.788 2.162 1.343 1.00 0.00 N ATOM 0 H ASN A 13 14.029 -0.819 3.075 1.00 0.00 H new ATOM 0 HA ASN A 13 15.447 0.445 5.247 1.00 0.00 H new ATOM 0 HB2 ASN A 13 14.884 2.497 3.927 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.643 1.269 2.932 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.037 2.230 0.656 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.710 2.543 1.130 1.00 0.00 H new ATOM 224 N GLY A 14 12.363 0.086 5.740 1.00 0.00 N ATOM 225 CA GLY A 14 11.201 0.366 6.595 1.00 0.00 C ATOM 226 C GLY A 14 10.054 1.143 5.925 1.00 0.00 C ATOM 227 O GLY A 14 9.179 1.652 6.629 1.00 0.00 O ATOM 0 H GLY A 14 12.289 -0.806 5.251 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.807 -0.581 6.964 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.539 0.931 7.464 1.00 0.00 H new ATOM 231 N THR A 15 10.020 1.233 4.589 1.00 0.00 N ATOM 232 CA THR A 15 8.974 1.955 3.833 1.00 0.00 C ATOM 233 C THR A 15 7.893 0.953 3.423 1.00 0.00 C ATOM 234 O THR A 15 8.187 -0.099 2.856 1.00 0.00 O ATOM 235 CB THR A 15 9.585 2.596 2.574 1.00 0.00 C ATOM 236 OG1 THR A 15 10.404 3.681 2.956 1.00 0.00 O ATOM 237 CG2 THR A 15 8.556 3.138 1.578 1.00 0.00 C ATOM 0 H THR A 15 10.725 0.803 3.990 1.00 0.00 H new ATOM 0 HA THR A 15 8.544 2.741 4.454 1.00 0.00 H new ATOM 0 HB THR A 15 10.138 1.798 2.079 1.00 0.00 H new ATOM 0 HG1 THR A 15 10.797 4.091 2.157 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.072 3.572 0.722 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.913 2.325 1.241 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.949 3.904 2.062 1.00 0.00 H new ATOM 245 N VAL A 16 6.626 1.289 3.682 1.00 0.00 N ATOM 246 CA VAL A 16 5.456 0.412 3.473 1.00 0.00 C ATOM 247 C VAL A 16 4.835 0.698 2.099 1.00 0.00 C ATOM 248 O VAL A 16 4.802 1.843 1.641 1.00 0.00 O ATOM 249 CB VAL A 16 4.424 0.643 4.601 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.063 -0.034 4.378 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.970 0.124 5.939 1.00 0.00 C ATOM 0 H VAL A 16 6.372 2.204 4.054 1.00 0.00 H new ATOM 0 HA VAL A 16 5.770 -0.631 3.500 1.00 0.00 H new ATOM 0 HB VAL A 16 4.265 1.721 4.605 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.406 0.184 5.220 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.614 0.345 3.460 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.202 -1.112 4.296 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.232 0.294 6.723 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.175 -0.943 5.859 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.890 0.653 6.186 1.00 0.00 H new ATOM 261 N TYR A 17 4.321 -0.351 1.452 1.00 0.00 N ATOM 262 CA TYR A 17 3.596 -0.279 0.178 1.00 0.00 C ATOM 263 C TYR A 17 2.505 -1.366 0.120 1.00 0.00 C ATOM 264 O TYR A 17 2.326 -2.152 1.056 1.00 0.00 O ATOM 265 CB TYR A 17 4.594 -0.396 -0.994 1.00 0.00 C ATOM 266 CG TYR A 17 5.332 -1.717 -1.161 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.477 -1.990 -0.385 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.927 -2.636 -2.156 1.00 0.00 C ATOM 269 CE1 TYR A 17 7.236 -3.152 -0.626 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.684 -3.800 -2.399 1.00 0.00 C ATOM 271 CZ TYR A 17 6.851 -4.051 -1.644 1.00 0.00 C ATOM 272 OH TYR A 17 7.589 -5.170 -1.872 1.00 0.00 O ATOM 0 H TYR A 17 4.399 -1.303 1.810 1.00 0.00 H new ATOM 0 HA TYR A 17 3.094 0.685 0.095 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.052 -0.194 -1.918 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.338 0.393 -0.882 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.773 -1.306 0.397 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.034 -2.445 -2.732 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.114 -3.355 -0.031 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.372 -4.499 -3.161 1.00 0.00 H new ATOM 0 HH TYR A 17 7.188 -5.682 -2.605 1.00 0.00 H new ATOM 282 N TYR A 18 1.767 -1.412 -0.988 1.00 0.00 N ATOM 283 CA TYR A 18 0.685 -2.358 -1.257 1.00 0.00 C ATOM 284 C TYR A 18 0.987 -3.145 -2.538 1.00 0.00 C ATOM 285 O TYR A 18 1.534 -2.597 -3.502 1.00 0.00 O ATOM 286 CB TYR A 18 -0.647 -1.594 -1.362 1.00 0.00 C ATOM 287 CG TYR A 18 -0.990 -0.782 -0.125 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.674 -1.385 0.950 1.00 0.00 C ATOM 289 CD2 TYR A 18 -0.604 0.572 -0.037 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.970 -0.640 2.109 1.00 0.00 C ATOM 291 CE2 TYR A 18 -0.881 1.314 1.127 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.567 0.711 2.202 1.00 0.00 C ATOM 293 OH TYR A 18 -1.843 1.434 3.321 1.00 0.00 O ATOM 0 H TYR A 18 1.914 -0.760 -1.759 1.00 0.00 H new ATOM 0 HA TYR A 18 0.604 -3.074 -0.439 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.605 -0.926 -2.223 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.450 -2.307 -1.551 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.972 -2.421 0.885 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.094 1.041 -0.866 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.505 -1.102 2.926 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.568 2.345 1.197 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.494 2.344 3.217 1.00 0.00 H new ATOM 303 N PHE A 19 0.624 -4.427 -2.559 1.00 0.00 N ATOM 304 CA PHE A 19 0.883 -5.350 -3.666 1.00 0.00 C ATOM 305 C PHE A 19 -0.305 -6.269 -3.966 1.00 0.00 C ATOM 306 O PHE A 19 -0.891 -6.834 -3.040 1.00 0.00 O ATOM 307 CB PHE A 19 2.157 -6.149 -3.375 1.00 0.00 C ATOM 308 CG PHE A 19 2.474 -7.172 -4.442 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.001 -6.712 -5.658 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.208 -8.544 -4.266 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.260 -7.605 -6.703 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.501 -9.449 -5.305 1.00 0.00 C ATOM 313 CZ PHE A 19 3.024 -8.980 -6.524 1.00 0.00 C ATOM 0 H PHE A 19 0.127 -4.866 -1.784 1.00 0.00 H new ATOM 0 HA PHE A 19 1.028 -4.758 -4.570 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.997 -5.460 -3.280 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.050 -6.655 -2.416 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.208 -5.660 -5.788 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.782 -8.900 -3.340 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.640 -7.239 -7.645 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.324 -10.505 -5.166 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.244 -9.675 -7.321 1.00 0.00 H new ATOM 323 N ASN A 20 -0.663 -6.434 -5.241 1.00 0.00 N ATOM 324 CA ASN A 20 -1.730 -7.332 -5.673 1.00 0.00 C ATOM 325 C ASN A 20 -1.155 -8.686 -6.127 1.00 0.00 C ATOM 326 O ASN A 20 -0.437 -8.760 -7.126 1.00 0.00 O ATOM 327 CB ASN A 20 -2.557 -6.652 -6.770 1.00 0.00 C ATOM 328 CG ASN A 20 -3.867 -7.389 -6.972 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.897 -8.571 -7.283 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.984 -6.730 -6.786 1.00 0.00 N ATOM 0 H ASN A 20 -0.212 -5.940 -6.011 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.393 -7.542 -4.834 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.753 -5.615 -6.497 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.993 -6.635 -7.703 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.880 -7.203 -6.901 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.957 -5.744 -6.527 1.00 0.00 H new ATOM 337 N HIS A 21 -1.496 -9.769 -5.423 1.00 0.00 N ATOM 338 CA HIS A 21 -0.960 -11.109 -5.707 1.00 0.00 C ATOM 339 C HIS A 21 -1.552 -11.752 -6.978 1.00 0.00 C ATOM 340 O HIS A 21 -0.913 -12.613 -7.588 1.00 0.00 O ATOM 341 CB HIS A 21 -1.135 -12.000 -4.462 1.00 0.00 C ATOM 342 CG HIS A 21 -2.441 -12.763 -4.386 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.692 -14.001 -4.991 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.530 -12.418 -3.640 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.931 -14.358 -4.610 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.458 -13.425 -3.802 1.00 0.00 N ATOM 0 H HIS A 21 -2.150 -9.745 -4.641 1.00 0.00 H new ATOM 0 HA HIS A 21 0.103 -11.005 -5.925 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.314 -12.716 -4.430 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.047 -11.375 -3.574 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.643 -11.528 -3.039 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.431 -15.267 -4.911 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.386 -13.456 -3.380 1.00 0.00 H new ATOM 354 N ILE A 22 -2.749 -11.324 -7.399 1.00 0.00 N ATOM 355 CA ILE A 22 -3.480 -11.854 -8.559 1.00 0.00 C ATOM 356 C ILE A 22 -2.983 -11.213 -9.865 1.00 0.00 C ATOM 357 O ILE A 22 -2.825 -11.893 -10.881 1.00 0.00 O ATOM 358 CB ILE A 22 -5.002 -11.600 -8.371 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.496 -12.116 -6.994 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.797 -12.247 -9.518 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.991 -11.912 -6.719 1.00 0.00 C ATOM 0 H ILE A 22 -3.253 -10.574 -6.926 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.299 -12.927 -8.628 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.171 -10.523 -8.396 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.271 -13.180 -6.921 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.927 -11.615 -6.211 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.861 -12.061 -9.373 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.480 -11.818 -10.468 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.614 -13.322 -9.526 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.237 -12.305 -5.733 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.226 -10.848 -6.754 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.575 -12.437 -7.475 1.00 0.00 H new ATOM 373 N THR A 23 -2.712 -9.904 -9.829 1.00 0.00 N ATOM 374 CA THR A 23 -2.383 -9.061 -10.996 1.00 0.00 C ATOM 375 C THR A 23 -0.928 -8.597 -11.100 1.00 0.00 C ATOM 376 O THR A 23 -0.530 -8.035 -12.125 1.00 0.00 O ATOM 377 CB THR A 23 -3.348 -7.868 -11.103 1.00 0.00 C ATOM 378 OG1 THR A 23 -2.978 -6.880 -10.170 1.00 0.00 O ATOM 379 CG2 THR A 23 -4.814 -8.198 -10.822 1.00 0.00 C ATOM 0 H THR A 23 -2.714 -9.377 -8.955 1.00 0.00 H new ATOM 0 HA THR A 23 -2.514 -9.725 -11.850 1.00 0.00 H new ATOM 0 HB THR A 23 -3.270 -7.540 -12.140 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.591 -6.119 -10.239 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.416 -7.295 -10.922 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.162 -8.946 -11.534 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.911 -8.589 -9.809 1.00 0.00 H new ATOM 387 N ASN A 24 -0.128 -8.828 -10.055 1.00 0.00 N ATOM 388 CA ASN A 24 1.242 -8.331 -9.871 1.00 0.00 C ATOM 389 C ASN A 24 1.379 -6.788 -9.849 1.00 0.00 C ATOM 390 O ASN A 24 2.494 -6.266 -9.951 1.00 0.00 O ATOM 391 CB ASN A 24 2.219 -9.045 -10.829 1.00 0.00 C ATOM 392 CG ASN A 24 2.209 -10.555 -10.658 1.00 0.00 C ATOM 393 OD1 ASN A 24 2.557 -11.091 -9.613 1.00 0.00 O ATOM 394 ND2 ASN A 24 1.855 -11.298 -11.684 1.00 0.00 N ATOM 0 H ASN A 24 -0.435 -9.400 -9.268 1.00 0.00 H new ATOM 0 HA ASN A 24 1.535 -8.601 -8.856 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.958 -8.798 -11.858 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.228 -8.671 -10.658 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.871 -12.315 -11.607 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.564 -10.857 -12.557 1.00 0.00 H new ATOM 401 N ALA A 25 0.274 -6.044 -9.705 1.00 0.00 N ATOM 402 CA ALA A 25 0.301 -4.593 -9.510 1.00 0.00 C ATOM 403 C ALA A 25 0.924 -4.197 -8.152 1.00 0.00 C ATOM 404 O ALA A 25 0.838 -4.943 -7.175 1.00 0.00 O ATOM 405 CB ALA A 25 -1.125 -4.046 -9.656 1.00 0.00 C ATOM 0 H ALA A 25 -0.667 -6.436 -9.721 1.00 0.00 H new ATOM 0 HA ALA A 25 0.940 -4.149 -10.273 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.117 -2.966 -9.513 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.503 -4.277 -10.652 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.770 -4.506 -8.907 1.00 0.00 H new ATOM 411 N SER A 26 1.514 -3.001 -8.074 1.00 0.00 N ATOM 412 CA SER A 26 2.055 -2.409 -6.837 1.00 0.00 C ATOM 413 C SER A 26 1.761 -0.904 -6.744 1.00 0.00 C ATOM 414 O SER A 26 1.665 -0.220 -7.767 1.00 0.00 O ATOM 415 CB SER A 26 3.560 -2.670 -6.681 1.00 0.00 C ATOM 416 OG SER A 26 4.306 -2.178 -7.784 1.00 0.00 O ATOM 0 H SER A 26 1.634 -2.398 -8.888 1.00 0.00 H new ATOM 0 HA SER A 26 1.542 -2.905 -6.013 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.916 -2.199 -5.765 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.732 -3.741 -6.577 1.00 0.00 H new ATOM 0 HG SER A 26 5.258 -2.363 -7.644 1.00 0.00 H new ATOM 422 N GLN A 27 1.620 -0.383 -5.521 1.00 0.00 N ATOM 423 CA GLN A 27 1.365 1.039 -5.245 1.00 0.00 C ATOM 424 C GLN A 27 1.861 1.467 -3.856 1.00 0.00 C ATOM 425 O GLN A 27 1.795 0.700 -2.894 1.00 0.00 O ATOM 426 CB GLN A 27 -0.147 1.347 -5.369 1.00 0.00 C ATOM 427 CG GLN A 27 -0.516 2.195 -6.598 1.00 0.00 C ATOM 428 CD GLN A 27 0.028 3.627 -6.570 1.00 0.00 C ATOM 429 OE1 GLN A 27 0.622 4.101 -5.609 1.00 0.00 O ATOM 430 NE2 GLN A 27 -0.153 4.380 -7.634 1.00 0.00 N ATOM 0 H GLN A 27 1.681 -0.949 -4.675 1.00 0.00 H new ATOM 0 HA GLN A 27 1.925 1.609 -5.987 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.696 0.406 -5.412 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.476 1.868 -4.470 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.144 1.696 -7.493 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.602 2.234 -6.684 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.645 4.006 -8.446 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.199 5.337 -7.647 1.00 0.00 H new ATOM 439 N PHE A 28 2.326 2.711 -3.744 1.00 0.00 N ATOM 440 CA PHE A 28 2.635 3.366 -2.469 1.00 0.00 C ATOM 441 C PHE A 28 1.410 3.945 -1.742 1.00 0.00 C ATOM 442 O PHE A 28 1.353 3.970 -0.512 1.00 0.00 O ATOM 443 CB PHE A 28 3.737 4.417 -2.662 1.00 0.00 C ATOM 444 CG PHE A 28 5.118 3.840 -2.914 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.585 3.679 -4.233 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.946 3.481 -1.832 1.00 0.00 C ATOM 447 CE1 PHE A 28 6.873 3.166 -4.471 1.00 0.00 C ATOM 448 CE2 PHE A 28 7.238 2.976 -2.072 1.00 0.00 C ATOM 449 CZ PHE A 28 7.701 2.817 -3.390 1.00 0.00 C ATOM 0 H PHE A 28 2.503 3.306 -4.553 1.00 0.00 H new ATOM 0 HA PHE A 28 3.003 2.584 -1.804 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.467 5.059 -3.500 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.777 5.050 -1.776 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.952 3.950 -5.065 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.590 3.593 -0.819 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.226 3.040 -5.484 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.875 2.710 -1.242 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.692 2.427 -3.572 1.00 0.00 H new ATOM 459 N GLU A 29 0.416 4.395 -2.514 1.00 0.00 N ATOM 460 CA GLU A 29 -0.889 4.863 -2.033 1.00 0.00 C ATOM 461 C GLU A 29 -1.846 3.685 -1.765 1.00 0.00 C ATOM 462 O GLU A 29 -1.833 2.690 -2.497 1.00 0.00 O ATOM 463 CB GLU A 29 -1.465 5.846 -3.069 1.00 0.00 C ATOM 464 CG GLU A 29 -2.808 6.467 -2.648 1.00 0.00 C ATOM 465 CD GLU A 29 -3.307 7.587 -3.589 1.00 0.00 C ATOM 466 OE1 GLU A 29 -2.620 7.955 -4.575 1.00 0.00 O ATOM 467 OE2 GLU A 29 -4.416 8.122 -3.340 1.00 0.00 O ATOM 0 H GLU A 29 0.501 4.445 -3.529 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.767 5.376 -1.079 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.743 6.644 -3.241 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.596 5.326 -4.018 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.562 5.681 -2.604 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.710 6.871 -1.640 1.00 0.00 H new ATOM 474 N ARG A 30 -2.706 3.790 -0.741 1.00 0.00 N ATOM 475 CA ARG A 30 -3.699 2.753 -0.409 1.00 0.00 C ATOM 476 C ARG A 30 -4.685 2.529 -1.582 1.00 0.00 C ATOM 477 O ARG A 30 -5.342 3.490 -1.997 1.00 0.00 O ATOM 478 CB ARG A 30 -4.355 3.097 0.943 1.00 0.00 C ATOM 479 CG ARG A 30 -5.438 2.101 1.390 1.00 0.00 C ATOM 480 CD ARG A 30 -6.847 2.538 0.958 1.00 0.00 C ATOM 481 NE ARG A 30 -7.666 1.407 0.493 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.324 0.522 1.214 1.00 0.00 C ATOM 483 NH1 ARG A 30 -9.084 -0.351 0.624 1.00 0.00 N ATOM 484 NH2 ARG A 30 -8.248 0.459 2.512 1.00 0.00 N ATOM 0 H ARG A 30 -2.734 4.597 -0.118 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.218 1.784 -0.278 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.581 3.142 1.709 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.797 4.091 0.877 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.220 1.119 0.971 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.409 1.998 2.475 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.346 3.025 1.796 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.767 3.277 0.161 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.733 1.294 -0.518 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.169 -0.349 -0.392 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.596 -1.038 1.177 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.657 1.116 3.021 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.780 -0.247 3.020 1.00 0.00 H new ATOM 498 N PRO A 31 -4.793 1.307 -2.143 1.00 0.00 N ATOM 499 CA PRO A 31 -5.526 1.034 -3.386 1.00 0.00 C ATOM 500 C PRO A 31 -7.055 1.078 -3.236 1.00 0.00 C ATOM 501 O PRO A 31 -7.613 0.640 -2.227 1.00 0.00 O ATOM 502 CB PRO A 31 -5.048 -0.351 -3.846 1.00 0.00 C ATOM 503 CG PRO A 31 -4.679 -1.036 -2.532 1.00 0.00 C ATOM 504 CD PRO A 31 -4.086 0.108 -1.722 1.00 0.00 C ATOM 0 HA PRO A 31 -5.317 1.814 -4.118 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.830 -0.892 -4.379 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.194 -0.281 -4.519 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.550 -1.472 -2.042 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -3.961 -1.842 -2.682 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.213 -0.064 -0.653 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.016 0.202 -1.905 1.00 0.00 H new