USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 225 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 14 THR OG1 : rot -121:sc= 0.33 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS :FLIP no HD1:sc= -5.46! C(o=-7.7!,f=-5.5!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 25:sc= -1.09 USER MOD Single : A 22 TYR OH : rot 165:sc= -0.0337 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.598 K(o=-0.6,f=-1.2!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -5.022 8.232 -11.092 1.00 0.00 N ATOM 60 CA GLY A 7 -4.446 7.060 -10.456 1.00 0.00 C ATOM 61 C GLY A 7 -5.538 6.144 -9.901 1.00 0.00 C ATOM 62 O GLY A 7 -6.637 6.600 -9.588 1.00 0.00 O ATOM 0 HA2 GLY A 7 -3.839 6.512 -11.177 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.781 7.369 -9.649 1.00 0.00 H new ATOM 66 N ARG A 8 -5.198 4.867 -9.795 1.00 0.00 N ATOM 67 CA ARG A 8 -6.137 3.883 -9.283 1.00 0.00 C ATOM 68 C ARG A 8 -5.464 3.010 -8.222 1.00 0.00 C ATOM 69 O ARG A 8 -4.711 2.096 -8.551 1.00 0.00 O ATOM 70 CB ARG A 8 -6.666 2.990 -10.407 1.00 0.00 C ATOM 71 CG ARG A 8 -6.529 3.679 -11.766 1.00 0.00 C ATOM 72 CD ARG A 8 -7.497 4.859 -11.882 1.00 0.00 C ATOM 73 NE ARG A 8 -8.373 4.681 -13.061 1.00 0.00 N ATOM 74 CZ ARG A 8 -7.950 4.758 -14.330 1.00 0.00 C ATOM 75 NH1 ARG A 8 -6.661 5.011 -14.592 1.00 0.00 N ATOM 76 NH2 ARG A 8 -8.817 4.583 -15.337 1.00 0.00 N ATOM 0 H ARG A 8 -4.286 4.492 -10.055 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.973 4.422 -8.838 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.118 2.048 -10.416 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.713 2.748 -10.222 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.505 4.029 -11.899 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.727 2.962 -12.563 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.101 4.935 -10.978 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.938 5.791 -11.971 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.361 4.488 -12.897 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.002 5.145 -13.825 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.339 5.070 -15.558 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.799 4.391 -15.137 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.495 4.642 -16.303 1.00 0.00 H new ATOM 90 N TRP A 9 -5.761 3.325 -6.969 1.00 0.00 N ATOM 91 CA TRP A 9 -5.194 2.581 -5.857 1.00 0.00 C ATOM 92 C TRP A 9 -6.304 2.348 -4.829 1.00 0.00 C ATOM 93 O TRP A 9 -7.298 3.072 -4.810 1.00 0.00 O ATOM 94 CB TRP A 9 -3.981 3.307 -5.273 1.00 0.00 C ATOM 95 CG TRP A 9 -2.891 3.623 -6.299 1.00 0.00 C ATOM 96 CD1 TRP A 9 -2.986 4.389 -7.394 1.00 0.00 C ATOM 97 CD2 TRP A 9 -1.529 3.147 -6.281 1.00 0.00 C ATOM 98 NE1 TRP A 9 -1.791 4.442 -8.081 1.00 0.00 N ATOM 99 CE2 TRP A 9 -0.876 3.662 -7.382 1.00 0.00 C ATOM 100 CE3 TRP A 9 -0.870 2.308 -5.365 1.00 0.00 C ATOM 101 CZ2 TRP A 9 0.468 3.397 -7.670 1.00 0.00 C ATOM 102 CZ3 TRP A 9 0.473 2.053 -5.667 1.00 0.00 C ATOM 103 CH2 TRP A 9 1.145 2.564 -6.771 1.00 0.00 C ATOM 0 H TRP A 9 -6.386 4.085 -6.700 1.00 0.00 H new ATOM 0 HA TRP A 9 -4.820 1.613 -6.191 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -4.314 4.238 -4.814 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.552 2.696 -4.479 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.886 4.901 -7.701 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.612 4.958 -8.942 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.361 1.893 -4.497 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.956 3.813 -8.539 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 1.026 1.414 -4.994 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.184 2.320 -6.935 1.00 0.00 H new ATOM 114 N VAL A 10 -6.096 1.336 -4.000 1.00 0.00 N ATOM 115 CA VAL A 10 -7.066 0.999 -2.973 1.00 0.00 C ATOM 116 C VAL A 10 -6.330 0.631 -1.683 1.00 0.00 C ATOM 117 O VAL A 10 -5.358 -0.123 -1.713 1.00 0.00 O ATOM 118 CB VAL A 10 -7.992 -0.113 -3.471 1.00 0.00 C ATOM 119 CG1 VAL A 10 -9.189 0.468 -4.227 1.00 0.00 C ATOM 120 CG2 VAL A 10 -7.228 -1.114 -4.339 1.00 0.00 C ATOM 0 H VAL A 10 -5.270 0.738 -4.019 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.701 1.857 -2.752 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.373 -0.647 -2.601 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.831 -0.343 -4.570 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.755 1.123 -3.564 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.835 1.038 -5.086 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -7.909 -1.894 -4.680 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.805 -0.599 -5.202 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.425 -1.563 -3.755 1.00 0.00 H new ATOM 130 N GLU A 11 -6.821 1.180 -0.581 1.00 0.00 N ATOM 131 CA GLU A 11 -6.222 0.918 0.716 1.00 0.00 C ATOM 132 C GLU A 11 -6.822 -0.347 1.333 1.00 0.00 C ATOM 133 O GLU A 11 -8.025 -0.410 1.582 1.00 0.00 O ATOM 134 CB GLU A 11 -6.392 2.117 1.650 1.00 0.00 C ATOM 135 CG GLU A 11 -5.718 1.861 3.000 1.00 0.00 C ATOM 136 CD GLU A 11 -5.971 3.020 3.967 1.00 0.00 C ATOM 137 OE1 GLU A 11 -5.257 4.037 3.833 1.00 0.00 O ATOM 138 OE2 GLU A 11 -6.872 2.862 4.819 1.00 0.00 O ATOM 0 H GLU A 11 -7.627 1.805 -0.560 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.153 0.757 0.575 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -5.963 3.006 1.188 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.453 2.317 1.801 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.098 0.934 3.430 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.646 1.730 2.856 1.00 0.00 H new ATOM 145 N GLY A 12 -5.956 -1.323 1.561 1.00 0.00 N ATOM 146 CA GLY A 12 -6.385 -2.583 2.144 1.00 0.00 C ATOM 147 C GLY A 12 -5.552 -2.928 3.380 1.00 0.00 C ATOM 148 O GLY A 12 -5.006 -2.040 4.032 1.00 0.00 O ATOM 0 H GLY A 12 -4.959 -1.267 1.353 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.438 -2.521 2.417 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.293 -3.379 1.405 1.00 0.00 H new ATOM 152 N ILE A 13 -5.481 -4.220 3.665 1.00 0.00 N ATOM 153 CA ILE A 13 -4.723 -4.693 4.811 1.00 0.00 C ATOM 154 C ILE A 13 -4.057 -6.025 4.462 1.00 0.00 C ATOM 155 O ILE A 13 -4.570 -6.783 3.640 1.00 0.00 O ATOM 156 CB ILE A 13 -5.615 -4.758 6.053 1.00 0.00 C ATOM 157 CG1 ILE A 13 -6.104 -3.363 6.450 1.00 0.00 C ATOM 158 CG2 ILE A 13 -4.899 -5.464 7.206 1.00 0.00 C ATOM 159 CD1 ILE A 13 -4.951 -2.509 6.981 1.00 0.00 C ATOM 0 H ILE A 13 -5.936 -4.954 3.122 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.925 -3.992 5.056 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.496 -5.351 5.810 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.557 -2.873 5.588 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.879 -3.448 7.212 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.555 -5.497 8.076 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.642 -6.480 6.907 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.989 -4.919 7.458 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.325 -1.523 7.256 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.516 -2.989 7.857 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.189 -2.405 6.208 1.00 0.00 H new ATOM 171 N THR A 14 -2.924 -6.270 5.104 1.00 0.00 N ATOM 172 CA THR A 14 -2.183 -7.498 4.872 1.00 0.00 C ATOM 173 C THR A 14 -1.863 -8.187 6.200 1.00 0.00 C ATOM 174 O THR A 14 -2.409 -7.822 7.240 1.00 0.00 O ATOM 175 CB THR A 14 -0.939 -7.151 4.052 1.00 0.00 C ATOM 176 OG1 THR A 14 -0.336 -8.415 3.785 1.00 0.00 O ATOM 177 CG2 THR A 14 0.113 -6.402 4.872 1.00 0.00 C ATOM 0 H THR A 14 -2.501 -5.639 5.785 1.00 0.00 H new ATOM 0 HA THR A 14 -2.775 -8.216 4.304 1.00 0.00 H new ATOM 0 HB THR A 14 -1.228 -6.545 3.193 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.574 -8.427 4.148 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.975 -6.180 4.243 1.00 0.00 H new ATOM 0 HG22 THR A 14 -0.312 -5.471 5.246 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.427 -7.021 5.713 1.00 0.00 H new ATOM 185 N SER A 15 -0.979 -9.171 6.122 1.00 0.00 N ATOM 186 CA SER A 15 -0.579 -9.914 7.304 1.00 0.00 C ATOM 187 C SER A 15 -0.452 -8.967 8.499 1.00 0.00 C ATOM 188 O SER A 15 0.101 -7.876 8.375 1.00 0.00 O ATOM 189 CB SER A 15 0.740 -10.654 7.071 1.00 0.00 C ATOM 190 OG SER A 15 0.561 -12.067 7.040 1.00 0.00 O ATOM 0 H SER A 15 -0.528 -9.471 5.257 1.00 0.00 H new ATOM 0 HA SER A 15 -1.348 -10.657 7.517 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.180 -10.324 6.130 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.445 -10.395 7.861 1.00 0.00 H new ATOM 0 HG SER A 15 1.425 -12.503 6.888 1.00 0.00 H new ATOM 196 N GLU A 16 -0.974 -9.419 9.630 1.00 0.00 N ATOM 197 CA GLU A 16 -0.927 -8.626 10.846 1.00 0.00 C ATOM 198 C GLU A 16 -2.035 -7.571 10.836 1.00 0.00 C ATOM 199 O GLU A 16 -2.990 -7.662 11.606 1.00 0.00 O ATOM 200 CB GLU A 16 0.447 -7.976 11.023 1.00 0.00 C ATOM 201 CG GLU A 16 0.904 -8.047 12.482 1.00 0.00 C ATOM 202 CD GLU A 16 2.004 -9.095 12.662 1.00 0.00 C ATOM 203 OE1 GLU A 16 1.638 -10.268 12.894 1.00 0.00 O ATOM 204 OE2 GLU A 16 3.186 -8.700 12.563 1.00 0.00 O ATOM 0 H GLU A 16 -1.432 -10.325 9.729 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.092 -9.289 11.695 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.175 -8.477 10.385 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.405 -6.935 10.702 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.271 -7.071 12.800 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.056 -8.292 13.121 1.00 0.00 H new ATOM 211 N GLY A 17 -1.870 -6.595 9.956 1.00 0.00 N ATOM 212 CA GLY A 17 -2.845 -5.524 9.835 1.00 0.00 C ATOM 213 C GLY A 17 -2.194 -4.248 9.299 1.00 0.00 C ATOM 214 O GLY A 17 -2.458 -3.155 9.797 1.00 0.00 O ATOM 0 H GLY A 17 -1.076 -6.523 9.320 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.650 -5.834 9.168 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.295 -5.326 10.808 1.00 0.00 H new ATOM 218 N TYR A 18 -1.354 -4.429 8.290 1.00 0.00 N ATOM 219 CA TYR A 18 -0.663 -3.305 7.681 1.00 0.00 C ATOM 220 C TYR A 18 -1.513 -2.671 6.578 1.00 0.00 C ATOM 221 O TYR A 18 -1.922 -3.349 5.637 1.00 0.00 O ATOM 222 CB TYR A 18 0.610 -3.881 7.058 1.00 0.00 C ATOM 223 CG TYR A 18 1.806 -3.923 8.013 1.00 0.00 C ATOM 224 CD1 TYR A 18 1.713 -4.612 9.205 1.00 0.00 C ATOM 225 CD2 TYR A 18 2.976 -3.271 7.681 1.00 0.00 C ATOM 226 CE1 TYR A 18 2.838 -4.651 10.103 1.00 0.00 C ATOM 227 CE2 TYR A 18 4.101 -3.310 8.579 1.00 0.00 C ATOM 228 CZ TYR A 18 3.977 -3.998 9.746 1.00 0.00 C ATOM 229 OH TYR A 18 5.039 -4.035 10.594 1.00 0.00 O ATOM 0 H TYR A 18 -1.136 -5.337 7.879 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.455 -2.535 8.423 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.404 -4.891 6.705 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.876 -3.286 6.184 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.797 -5.122 9.464 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.048 -2.732 6.748 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.779 -5.187 11.039 1.00 0.00 H new ATOM 0 HE2 TYR A 18 5.023 -2.804 8.332 1.00 0.00 H new ATOM 0 HH TYR A 18 5.783 -3.527 10.209 1.00 0.00 H new ATOM 239 N HIS A 19 -1.755 -1.377 6.732 1.00 0.00 N ATOM 240 CA HIS A 19 -2.549 -0.643 5.761 1.00 0.00 C ATOM 241 C HIS A 19 -1.687 -0.305 4.543 1.00 0.00 C ATOM 242 O HIS A 19 -0.921 0.657 4.569 1.00 0.00 O ATOM 243 CB HIS A 19 -3.183 0.593 6.401 1.00 0.00 C ATOM 244 CG HIS A 19 -3.949 0.304 7.670 1.00 0.00 C ATOM 245 ND1 HIS A 19 -3.698 -0.576 8.682 1.00 0.00 N flip ATOM 246 CD2 HIS A 19 -5.122 0.958 8.003 1.00 0.00 C flip ATOM 247 CE1 HIS A 19 -4.664 -0.464 9.585 1.00 0.00 C flip ATOM 248 NE2 HIS A 19 -5.549 0.486 9.165 1.00 0.00 N flip ATOM 0 H HIS A 19 -1.415 -0.818 7.515 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.375 -1.265 5.416 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.399 1.319 6.619 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.856 1.058 5.680 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.607 1.723 7.415 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -4.738 -1.031 10.501 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.391 0.781 9.659 1.00 0.00 H new ATOM 256 N TYR A 20 -1.841 -1.114 3.506 1.00 0.00 N ATOM 257 CA TYR A 20 -1.086 -0.913 2.281 1.00 0.00 C ATOM 258 C TYR A 20 -2.007 -0.499 1.131 1.00 0.00 C ATOM 259 O TYR A 20 -3.227 -0.609 1.238 1.00 0.00 O ATOM 260 CB TYR A 20 -0.452 -2.265 1.949 1.00 0.00 C ATOM 261 CG TYR A 20 -1.438 -3.297 1.399 1.00 0.00 C ATOM 262 CD1 TYR A 20 -1.986 -3.127 0.144 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.780 -4.397 2.158 1.00 0.00 C ATOM 264 CE1 TYR A 20 -2.915 -4.098 -0.374 1.00 0.00 C ATOM 265 CE2 TYR A 20 -2.709 -5.369 1.641 1.00 0.00 C ATOM 266 CZ TYR A 20 -3.230 -5.171 0.401 1.00 0.00 C ATOM 267 OH TYR A 20 -4.107 -6.089 -0.088 1.00 0.00 O ATOM 0 H TYR A 20 -2.478 -1.911 3.489 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.345 -0.125 2.412 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.343 -2.112 1.219 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.014 -2.667 2.849 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.718 -2.266 -0.450 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.351 -4.530 3.140 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.351 -3.977 -1.355 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.985 -6.235 2.225 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.237 -6.801 0.573 1.00 0.00 H new ATOM 277 N TYR A 21 -1.387 -0.031 0.058 1.00 0.00 N ATOM 278 CA TYR A 21 -2.136 0.400 -1.110 1.00 0.00 C ATOM 279 C TYR A 21 -1.788 -0.456 -2.330 1.00 0.00 C ATOM 280 O TYR A 21 -0.615 -0.658 -2.637 1.00 0.00 O ATOM 281 CB TYR A 21 -1.707 1.844 -1.377 1.00 0.00 C ATOM 282 CG TYR A 21 -1.925 2.787 -0.192 1.00 0.00 C ATOM 283 CD1 TYR A 21 -3.203 3.042 0.261 1.00 0.00 C ATOM 284 CD2 TYR A 21 -0.843 3.381 0.426 1.00 0.00 C ATOM 285 CE1 TYR A 21 -3.408 3.930 1.376 1.00 0.00 C ATOM 286 CE2 TYR A 21 -1.048 4.268 1.541 1.00 0.00 C ATOM 287 CZ TYR A 21 -2.321 4.499 1.961 1.00 0.00 C ATOM 288 OH TYR A 21 -2.514 5.336 3.015 1.00 0.00 O ATOM 0 H TYR A 21 -0.375 0.059 -0.027 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.208 0.308 -0.934 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.651 1.854 -1.647 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.260 2.223 -2.237 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.050 2.576 -0.221 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.158 3.180 0.073 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.403 4.139 1.739 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.210 4.739 2.033 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.361 5.117 3.456 1.00 0.00 H new ATOM 298 N TYR A 22 -2.831 -0.935 -2.993 1.00 0.00 N ATOM 299 CA TYR A 22 -2.651 -1.764 -4.173 1.00 0.00 C ATOM 300 C TYR A 22 -2.984 -0.985 -5.447 1.00 0.00 C ATOM 301 O TYR A 22 -3.565 0.097 -5.382 1.00 0.00 O ATOM 302 CB TYR A 22 -3.637 -2.925 -4.026 1.00 0.00 C ATOM 303 CG TYR A 22 -3.983 -3.617 -5.346 1.00 0.00 C ATOM 304 CD1 TYR A 22 -3.173 -4.624 -5.831 1.00 0.00 C ATOM 305 CD2 TYR A 22 -5.106 -3.235 -6.052 1.00 0.00 C ATOM 306 CE1 TYR A 22 -3.499 -5.275 -7.073 1.00 0.00 C ATOM 307 CE2 TYR A 22 -5.432 -3.887 -7.294 1.00 0.00 C ATOM 308 CZ TYR A 22 -4.612 -4.875 -7.743 1.00 0.00 C ATOM 309 OH TYR A 22 -4.920 -5.490 -8.917 1.00 0.00 O ATOM 0 H TYR A 22 -3.803 -0.765 -2.735 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.617 -2.100 -4.252 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.216 -3.661 -3.341 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.555 -2.553 -3.571 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.295 -4.924 -5.279 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.740 -2.447 -5.673 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.873 -6.064 -7.464 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.308 -3.598 -7.856 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.846 -5.282 -9.162 1.00 0.00 H new ATOM 319 N ASP A 23 -2.602 -1.566 -6.574 1.00 0.00 N ATOM 320 CA ASP A 23 -2.852 -0.940 -7.861 1.00 0.00 C ATOM 321 C ASP A 23 -3.652 -1.900 -8.744 1.00 0.00 C ATOM 322 O ASP A 23 -3.253 -3.048 -8.938 1.00 0.00 O ATOM 323 CB ASP A 23 -1.542 -0.616 -8.581 1.00 0.00 C ATOM 324 CG ASP A 23 -1.184 0.871 -8.635 1.00 0.00 C ATOM 325 OD1 ASP A 23 -2.124 1.685 -8.507 1.00 0.00 O ATOM 326 OD2 ASP A 23 0.020 1.159 -8.804 1.00 0.00 O ATOM 0 H ASP A 23 -2.121 -2.464 -6.623 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.404 -0.017 -7.684 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.731 -1.152 -8.087 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.601 -0.997 -9.600 1.00 0.00 H new ATOM 331 N LEU A 24 -4.766 -1.396 -9.255 1.00 0.00 N ATOM 332 CA LEU A 24 -5.624 -2.196 -10.112 1.00 0.00 C ATOM 333 C LEU A 24 -5.197 -2.011 -11.569 1.00 0.00 C ATOM 334 O LEU A 24 -5.390 -2.902 -12.395 1.00 0.00 O ATOM 335 CB LEU A 24 -7.096 -1.863 -9.856 1.00 0.00 C ATOM 336 CG LEU A 24 -7.386 -0.446 -9.357 1.00 0.00 C ATOM 337 CD1 LEU A 24 -8.783 0.010 -9.786 1.00 0.00 C ATOM 338 CD2 LEU A 24 -7.190 -0.347 -7.843 1.00 0.00 C ATOM 0 H LEU A 24 -5.094 -0.444 -9.092 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.515 -3.255 -9.879 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.650 -2.022 -10.781 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.486 -2.571 -9.125 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.669 0.233 -9.819 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.965 1.020 -9.419 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.850 0.002 -10.874 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.530 -0.667 -9.371 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.403 0.670 -7.514 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.867 -1.039 -7.342 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.160 -0.602 -7.592 1.00 0.00 H new ATOM 350 N ILE A 25 -4.623 -0.848 -11.842 1.00 0.00 N ATOM 351 CA ILE A 25 -4.167 -0.535 -13.185 1.00 0.00 C ATOM 352 C ILE A 25 -3.587 -1.796 -13.829 1.00 0.00 C ATOM 353 O ILE A 25 -4.150 -2.324 -14.786 1.00 0.00 O ATOM 354 CB ILE A 25 -3.194 0.646 -13.159 1.00 0.00 C ATOM 355 CG1 ILE A 25 -3.874 1.905 -12.619 1.00 0.00 C ATOM 356 CG2 ILE A 25 -2.573 0.876 -14.538 1.00 0.00 C ATOM 357 CD1 ILE A 25 -3.416 2.206 -11.190 1.00 0.00 C ATOM 0 H ILE A 25 -4.463 -0.111 -11.155 1.00 0.00 H new ATOM 0 HA ILE A 25 -5.003 -0.215 -13.806 1.00 0.00 H new ATOM 0 HB ILE A 25 -2.380 0.402 -12.477 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.643 2.752 -13.265 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.956 1.775 -12.638 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.886 1.721 -14.491 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.030 -0.017 -14.846 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.361 1.089 -15.261 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.915 3.106 -10.830 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.670 1.367 -10.542 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.337 2.360 -11.179 1.00 0.00 H new ATOM 369 N SER A 26 -2.468 -2.242 -13.277 1.00 0.00 N ATOM 370 CA SER A 26 -1.805 -3.432 -13.785 1.00 0.00 C ATOM 371 C SER A 26 -1.686 -4.479 -12.676 1.00 0.00 C ATOM 372 O SER A 26 -1.830 -5.674 -12.927 1.00 0.00 O ATOM 373 CB SER A 26 -0.423 -3.094 -14.347 1.00 0.00 C ATOM 374 OG SER A 26 -0.352 -3.309 -15.754 1.00 0.00 O ATOM 0 H SER A 26 -2.004 -1.801 -12.483 1.00 0.00 H new ATOM 0 HA SER A 26 -2.408 -3.840 -14.597 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.187 -2.053 -14.127 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.330 -3.704 -13.848 1.00 0.00 H new ATOM 0 HG SER A 26 0.545 -3.080 -16.075 1.00 0.00 H new ATOM 380 N GLY A 27 -1.423 -3.991 -11.472 1.00 0.00 N ATOM 381 CA GLY A 27 -1.283 -4.870 -10.323 1.00 0.00 C ATOM 382 C GLY A 27 0.005 -4.567 -9.555 1.00 0.00 C ATOM 383 O GLY A 27 0.816 -5.461 -9.318 1.00 0.00 O ATOM 0 H GLY A 27 -1.303 -2.999 -11.267 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.141 -4.750 -9.662 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.278 -5.909 -10.654 1.00 0.00 H new ATOM 387 N ALA A 28 0.153 -3.302 -9.187 1.00 0.00 N ATOM 388 CA ALA A 28 1.328 -2.870 -8.450 1.00 0.00 C ATOM 389 C ALA A 28 0.988 -2.782 -6.961 1.00 0.00 C ATOM 390 O ALA A 28 -0.174 -2.909 -6.578 1.00 0.00 O ATOM 391 CB ALA A 28 1.823 -1.537 -9.015 1.00 0.00 C ATOM 0 H ALA A 28 -0.521 -2.563 -9.386 1.00 0.00 H new ATOM 0 HA ALA A 28 2.137 -3.592 -8.561 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.705 -1.212 -8.462 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.079 -1.661 -10.067 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.038 -0.787 -8.919 1.00 0.00 H new ATOM 397 N SER A 29 2.023 -2.567 -6.162 1.00 0.00 N ATOM 398 CA SER A 29 1.848 -2.461 -4.724 1.00 0.00 C ATOM 399 C SER A 29 2.909 -1.529 -4.135 1.00 0.00 C ATOM 400 O SER A 29 4.024 -1.449 -4.648 1.00 0.00 O ATOM 401 CB SER A 29 1.921 -3.836 -4.057 1.00 0.00 C ATOM 402 OG SER A 29 3.242 -4.370 -4.079 1.00 0.00 O ATOM 0 H SER A 29 2.985 -2.463 -6.483 1.00 0.00 H new ATOM 0 HA SER A 29 0.859 -2.045 -4.530 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.579 -3.757 -3.025 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.244 -4.522 -4.566 1.00 0.00 H new ATOM 0 HG SER A 29 3.247 -5.247 -3.642 1.00 0.00 H new ATOM 408 N GLN A 30 2.524 -0.847 -3.066 1.00 0.00 N ATOM 409 CA GLN A 30 3.428 0.077 -2.402 1.00 0.00 C ATOM 410 C GLN A 30 2.915 0.405 -0.998 1.00 0.00 C ATOM 411 O GLN A 30 1.708 0.427 -0.764 1.00 0.00 O ATOM 412 CB GLN A 30 3.616 1.350 -3.229 1.00 0.00 C ATOM 413 CG GLN A 30 4.095 2.508 -2.351 1.00 0.00 C ATOM 414 CD GLN A 30 4.704 3.625 -3.201 1.00 0.00 C ATOM 415 OE1 GLN A 30 5.297 3.395 -4.243 1.00 0.00 O ATOM 416 NE2 GLN A 30 4.527 4.844 -2.701 1.00 0.00 N ATOM 0 H GLN A 30 1.598 -0.916 -2.643 1.00 0.00 H new ATOM 0 HA GLN A 30 4.402 -0.403 -2.308 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.339 1.168 -4.024 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.675 1.618 -3.709 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.259 2.901 -1.773 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.834 2.146 -1.636 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.021 4.967 -1.824 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.897 5.656 -3.194 1.00 0.00 H new ATOM 425 N TRP A 31 3.859 0.650 -0.101 1.00 0.00 N ATOM 426 CA TRP A 31 3.517 0.976 1.273 1.00 0.00 C ATOM 427 C TRP A 31 3.096 2.446 1.320 1.00 0.00 C ATOM 428 O TRP A 31 1.948 2.756 1.636 1.00 0.00 O ATOM 429 CB TRP A 31 4.679 0.657 2.217 1.00 0.00 C ATOM 430 CG TRP A 31 5.555 -0.509 1.754 1.00 0.00 C ATOM 431 CD1 TRP A 31 6.887 -0.534 1.613 1.00 0.00 C ATOM 432 CD2 TRP A 31 5.103 -1.826 1.375 1.00 0.00 C ATOM 433 NE1 TRP A 31 7.326 -1.766 1.172 1.00 0.00 N ATOM 434 CE2 TRP A 31 6.206 -2.576 1.023 1.00 0.00 C ATOM 435 CE3 TRP A 31 3.806 -2.365 1.331 1.00 0.00 C ATOM 436 CZ2 TRP A 31 6.124 -3.909 0.602 1.00 0.00 C ATOM 437 CZ3 TRP A 31 3.740 -3.698 0.908 1.00 0.00 C ATOM 438 CH2 TRP A 31 4.841 -4.468 0.550 1.00 0.00 C ATOM 0 H TRP A 31 4.859 0.629 -0.299 1.00 0.00 H new ATOM 0 HA TRP A 31 2.684 0.364 1.618 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.301 1.545 2.324 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.279 0.428 3.205 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.536 0.305 1.819 1.00 0.00 H new ATOM 0 HE1 TRP A 31 8.293 -2.033 0.989 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.929 -1.796 1.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.003 -4.476 0.332 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 2.765 -4.161 0.856 1.00 0.00 H new ATOM 0 HH2 TRP A 31 4.707 -5.492 0.233 1.00 0.00 H new ATOM 449 N GLU A 32 4.046 3.312 1.001 1.00 0.00 N ATOM 450 CA GLU A 32 3.788 4.742 1.003 1.00 0.00 C ATOM 451 C GLU A 32 2.531 5.055 0.189 1.00 0.00 C ATOM 452 O GLU A 32 2.017 4.192 -0.522 1.00 0.00 O ATOM 453 CB GLU A 32 4.994 5.518 0.469 1.00 0.00 C ATOM 454 CG GLU A 32 5.804 6.127 1.615 1.00 0.00 C ATOM 455 CD GLU A 32 5.971 5.126 2.761 1.00 0.00 C ATOM 456 OE1 GLU A 32 6.897 4.293 2.657 1.00 0.00 O ATOM 457 OE2 GLU A 32 5.168 5.217 3.715 1.00 0.00 O ATOM 0 H GLU A 32 4.997 3.051 0.739 1.00 0.00 H new ATOM 0 HA GLU A 32 3.620 5.060 2.032 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.629 4.853 -0.117 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.655 6.308 -0.202 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.784 6.434 1.250 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.305 7.024 1.981 1.00 0.00 H new ATOM 464 N LYS A 33 2.072 6.291 0.319 1.00 0.00 N ATOM 465 CA LYS A 33 0.885 6.728 -0.396 1.00 0.00 C ATOM 466 C LYS A 33 1.289 7.246 -1.777 1.00 0.00 C ATOM 467 O LYS A 33 2.227 8.032 -1.900 1.00 0.00 O ATOM 468 CB LYS A 33 0.103 7.745 0.437 1.00 0.00 C ATOM 469 CG LYS A 33 -1.383 7.726 0.073 1.00 0.00 C ATOM 470 CD LYS A 33 -2.148 8.814 0.829 1.00 0.00 C ATOM 471 CE LYS A 33 -2.313 8.442 2.304 1.00 0.00 C ATOM 472 NZ LYS A 33 -3.217 9.399 2.981 1.00 0.00 N ATOM 0 H LYS A 33 2.501 7.004 0.909 1.00 0.00 H new ATOM 0 HA LYS A 33 0.206 5.890 -0.555 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.224 7.522 1.497 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.508 8.743 0.273 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.500 7.874 -1.001 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.806 6.749 0.308 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.616 9.762 0.746 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.128 8.958 0.374 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.714 7.432 2.388 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.340 8.441 2.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.318 9.133 3.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.819 10.358 2.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.150 9.380 2.521 1.00 0.00 H new ATOM 486 N PRO A 34 0.542 6.771 -2.810 1.00 0.00 N ATOM 487 CA PRO A 34 0.813 7.177 -4.179 1.00 0.00 C ATOM 488 C PRO A 34 0.322 8.604 -4.434 1.00 0.00 C ATOM 489 O PRO A 34 -0.718 9.008 -3.918 1.00 0.00 O ATOM 490 CB PRO A 34 0.109 6.144 -5.042 1.00 0.00 C ATOM 491 CG PRO A 34 -0.910 5.469 -4.138 1.00 0.00 C ATOM 492 CD PRO A 34 -0.576 5.838 -2.702 1.00 0.00 C ATOM 0 HA PRO A 34 1.879 7.207 -4.406 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -0.378 6.615 -5.896 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.819 5.419 -5.440 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.919 5.794 -4.391 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.881 4.388 -4.271 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.429 6.298 -2.203 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.303 4.958 -2.120 1.00 0.00 H new ATOM 500 N GLU A 35 1.095 9.327 -5.231 1.00 0.00 N ATOM 501 CA GLU A 35 0.752 10.700 -5.562 1.00 0.00 C ATOM 502 C GLU A 35 -0.498 10.738 -6.443 1.00 0.00 C ATOM 503 O GLU A 35 -0.425 11.103 -7.615 1.00 0.00 O ATOM 504 CB GLU A 35 1.924 11.409 -6.243 1.00 0.00 C ATOM 505 CG GLU A 35 1.951 12.896 -5.881 1.00 0.00 C ATOM 506 CD GLU A 35 2.929 13.164 -4.736 1.00 0.00 C ATOM 507 OE1 GLU A 35 3.902 12.387 -4.627 1.00 0.00 O ATOM 508 OE2 GLU A 35 2.681 14.140 -3.995 1.00 0.00 O ATOM 0 H GLU A 35 1.957 8.988 -5.657 1.00 0.00 H new ATOM 0 HA GLU A 35 0.536 11.233 -4.636 1.00 0.00 H new ATOM 0 HB2 GLU A 35 2.861 10.941 -5.942 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.844 11.296 -7.324 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.239 13.481 -6.754 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.951 13.222 -5.594 1.00 0.00 H new ATOM 515 N GLY A 36 -1.617 10.354 -5.844 1.00 0.00 N ATOM 516 CA GLY A 36 -2.881 10.340 -6.560 1.00 0.00 C ATOM 517 C GLY A 36 -3.813 9.261 -6.004 1.00 0.00 C ATOM 518 O GLY A 36 -4.439 8.525 -6.765 1.00 0.00 O ATOM 0 H GLY A 36 -1.674 10.051 -4.872 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.360 11.316 -6.480 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -2.701 10.160 -7.620 1.00 0.00 H new ATOM 522 N PHE A 37 -3.875 9.201 -4.682 1.00 0.00 N ATOM 523 CA PHE A 37 -4.720 8.225 -4.016 1.00 0.00 C ATOM 524 C PHE A 37 -6.095 8.816 -3.697 1.00 0.00 C ATOM 525 O PHE A 37 -7.120 8.255 -4.081 1.00 0.00 O ATOM 526 CB PHE A 37 -4.023 7.849 -2.707 1.00 0.00 C ATOM 527 CG PHE A 37 -4.847 6.928 -1.805 1.00 0.00 C ATOM 528 CD1 PHE A 37 -5.193 5.685 -2.236 1.00 0.00 C ATOM 529 CD2 PHE A 37 -5.234 7.353 -0.572 1.00 0.00 C ATOM 530 CE1 PHE A 37 -5.958 4.831 -1.399 1.00 0.00 C ATOM 531 CE2 PHE A 37 -5.999 6.498 0.265 1.00 0.00 C ATOM 532 CZ PHE A 37 -6.345 5.255 -0.166 1.00 0.00 C ATOM 0 H PHE A 37 -3.354 9.813 -4.054 1.00 0.00 H new ATOM 0 HA PHE A 37 -4.868 7.359 -4.661 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.076 7.361 -2.939 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.786 8.761 -2.159 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -4.886 5.348 -3.215 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.960 8.340 -0.230 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.233 3.844 -1.741 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -6.306 6.835 1.244 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.927 4.605 0.471 1.00 0.00 H new