USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=10 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 107:sc= -1 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 158:sc= 0.468 USER MOD Single : A 19 HIS :FLIP no HD1:sc= -4.95! C(o=-8.2!,f=-4.9!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 165:sc= -0.137 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 :FLIP amide:sc= -1.41 F(o=-2.2!,f=-1.4) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -4.797 8.323 -10.926 1.00 0.00 N ATOM 60 CA GLY A 7 -4.266 7.095 -10.358 1.00 0.00 C ATOM 61 C GLY A 7 -5.393 6.198 -9.842 1.00 0.00 C ATOM 62 O GLY A 7 -6.486 6.677 -9.545 1.00 0.00 O ATOM 0 HA2 GLY A 7 -3.688 6.561 -11.112 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.583 7.333 -9.542 1.00 0.00 H new ATOM 66 N ARG A 8 -5.087 4.912 -9.752 1.00 0.00 N ATOM 67 CA ARG A 8 -6.061 3.943 -9.277 1.00 0.00 C ATOM 68 C ARG A 8 -5.433 3.035 -8.218 1.00 0.00 C ATOM 69 O ARG A 8 -4.693 2.109 -8.548 1.00 0.00 O ATOM 70 CB ARG A 8 -6.589 3.083 -10.427 1.00 0.00 C ATOM 71 CG ARG A 8 -6.404 3.792 -11.771 1.00 0.00 C ATOM 72 CD ARG A 8 -7.340 4.996 -11.889 1.00 0.00 C ATOM 73 NE ARG A 8 -8.119 4.910 -13.144 1.00 0.00 N ATOM 74 CZ ARG A 8 -9.085 5.773 -13.489 1.00 0.00 C ATOM 75 NH1 ARG A 8 -9.395 6.792 -12.676 1.00 0.00 N ATOM 76 NH2 ARG A 8 -9.740 5.617 -14.648 1.00 0.00 N ATOM 0 H ARG A 8 -4.179 4.518 -10.000 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.893 4.496 -8.840 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.066 2.127 -10.441 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.645 2.866 -10.268 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.370 4.120 -11.874 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.600 3.094 -12.585 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.015 5.028 -11.034 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.762 5.920 -11.873 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.908 4.147 -13.787 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.896 6.911 -11.794 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.130 7.449 -12.939 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.503 4.842 -15.267 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.475 6.274 -14.911 1.00 0.00 H new ATOM 90 N TRP A 9 -5.750 3.332 -6.966 1.00 0.00 N ATOM 91 CA TRP A 9 -5.226 2.554 -5.856 1.00 0.00 C ATOM 92 C TRP A 9 -6.365 2.323 -4.862 1.00 0.00 C ATOM 93 O TRP A 9 -7.389 3.003 -4.916 1.00 0.00 O ATOM 94 CB TRP A 9 -4.014 3.244 -5.227 1.00 0.00 C ATOM 95 CG TRP A 9 -2.900 3.575 -6.223 1.00 0.00 C ATOM 96 CD1 TRP A 9 -2.964 4.371 -7.298 1.00 0.00 C ATOM 97 CD2 TRP A 9 -1.544 3.082 -6.190 1.00 0.00 C ATOM 98 NE1 TRP A 9 -1.754 4.428 -7.959 1.00 0.00 N ATOM 99 CE2 TRP A 9 -0.863 3.619 -7.264 1.00 0.00 C ATOM 100 CE3 TRP A 9 -0.913 2.212 -5.284 1.00 0.00 C ATOM 101 CZ2 TRP A 9 0.484 3.346 -7.531 1.00 0.00 C ATOM 102 CZ3 TRP A 9 0.432 1.949 -5.565 1.00 0.00 C ATOM 103 CH2 TRP A 9 1.132 2.481 -6.642 1.00 0.00 C ATOM 0 H TRP A 9 -6.363 4.101 -6.696 1.00 0.00 H new ATOM 0 HA TRP A 9 -4.863 1.586 -6.201 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -4.342 4.165 -4.746 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.609 2.602 -4.445 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.852 4.902 -7.609 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.551 4.965 -8.802 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.426 1.780 -4.437 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.996 3.780 -8.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 0.964 1.286 -4.899 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.171 2.228 -6.792 1.00 0.00 H new ATOM 114 N VAL A 10 -6.149 1.361 -3.976 1.00 0.00 N ATOM 115 CA VAL A 10 -7.145 1.032 -2.971 1.00 0.00 C ATOM 116 C VAL A 10 -6.440 0.619 -1.677 1.00 0.00 C ATOM 117 O VAL A 10 -5.547 -0.227 -1.695 1.00 0.00 O ATOM 118 CB VAL A 10 -8.092 -0.044 -3.505 1.00 0.00 C ATOM 119 CG1 VAL A 10 -9.200 0.576 -4.359 1.00 0.00 C ATOM 120 CG2 VAL A 10 -7.325 -1.109 -4.292 1.00 0.00 C ATOM 0 H VAL A 10 -5.299 0.799 -3.934 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.760 1.903 -2.743 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.560 -0.532 -2.650 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.859 -0.210 -4.726 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.774 1.279 -3.755 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.757 1.102 -5.204 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -8.022 -1.862 -4.660 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.816 -0.642 -5.135 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.590 -1.583 -3.642 1.00 0.00 H new ATOM 130 N GLU A 11 -6.867 1.235 -0.585 1.00 0.00 N ATOM 131 CA GLU A 11 -6.288 0.942 0.715 1.00 0.00 C ATOM 132 C GLU A 11 -6.983 -0.267 1.345 1.00 0.00 C ATOM 133 O GLU A 11 -8.209 -0.304 1.437 1.00 0.00 O ATOM 134 CB GLU A 11 -6.365 2.161 1.637 1.00 0.00 C ATOM 135 CG GLU A 11 -5.824 1.830 3.029 1.00 0.00 C ATOM 136 CD GLU A 11 -5.921 3.042 3.958 1.00 0.00 C ATOM 137 OE1 GLU A 11 -6.098 4.157 3.419 1.00 0.00 O ATOM 138 OE2 GLU A 11 -5.817 2.827 5.184 1.00 0.00 O ATOM 0 H GLU A 11 -7.608 1.936 -0.574 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.235 0.699 0.576 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -5.794 2.984 1.207 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.399 2.498 1.715 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.385 0.997 3.452 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.785 1.508 2.952 1.00 0.00 H new ATOM 145 N GLY A 12 -6.169 -1.225 1.763 1.00 0.00 N ATOM 146 CA GLY A 12 -6.690 -2.432 2.382 1.00 0.00 C ATOM 147 C GLY A 12 -5.851 -2.831 3.597 1.00 0.00 C ATOM 148 O GLY A 12 -5.515 -1.989 4.428 1.00 0.00 O ATOM 0 H GLY A 12 -5.153 -1.190 1.685 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.724 -2.271 2.687 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.694 -3.245 1.656 1.00 0.00 H new ATOM 152 N ILE A 13 -5.536 -4.117 3.662 1.00 0.00 N ATOM 153 CA ILE A 13 -4.742 -4.638 4.762 1.00 0.00 C ATOM 154 C ILE A 13 -3.934 -5.843 4.275 1.00 0.00 C ATOM 155 O ILE A 13 -4.288 -6.470 3.278 1.00 0.00 O ATOM 156 CB ILE A 13 -5.632 -4.942 5.969 1.00 0.00 C ATOM 157 CG1 ILE A 13 -6.195 -3.653 6.573 1.00 0.00 C ATOM 158 CG2 ILE A 13 -4.883 -5.782 7.005 1.00 0.00 C ATOM 159 CD1 ILE A 13 -5.071 -2.759 7.099 1.00 0.00 C ATOM 0 H ILE A 13 -5.816 -4.813 2.971 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.027 -3.890 5.103 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.481 -5.535 5.628 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.770 -3.115 5.820 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.881 -3.896 7.384 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.538 -5.984 7.852 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.573 -6.724 6.554 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.004 -5.237 7.348 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.497 -1.850 7.523 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.513 -3.291 7.869 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.401 -2.498 6.280 1.00 0.00 H new ATOM 171 N THR A 14 -2.865 -6.131 5.003 1.00 0.00 N ATOM 172 CA THR A 14 -2.004 -7.250 4.658 1.00 0.00 C ATOM 173 C THR A 14 -2.132 -8.362 5.700 1.00 0.00 C ATOM 174 O THR A 14 -3.035 -8.335 6.535 1.00 0.00 O ATOM 175 CB THR A 14 -0.577 -6.719 4.507 1.00 0.00 C ATOM 176 OG1 THR A 14 -0.473 -5.713 5.512 1.00 0.00 O ATOM 177 CG2 THR A 14 -0.370 -5.959 3.196 1.00 0.00 C ATOM 0 H THR A 14 -2.575 -5.609 5.830 1.00 0.00 H new ATOM 0 HA THR A 14 -2.300 -7.700 3.711 1.00 0.00 H new ATOM 0 HB THR A 14 0.127 -7.550 4.559 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.091 -6.039 6.244 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.659 -5.604 3.140 1.00 0.00 H new ATOM 0 HG22 THR A 14 -0.571 -6.623 2.355 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.050 -5.108 3.158 1.00 0.00 H new ATOM 185 N SER A 15 -1.215 -9.315 5.617 1.00 0.00 N ATOM 186 CA SER A 15 -1.214 -10.435 6.543 1.00 0.00 C ATOM 187 C SER A 15 -1.309 -9.925 7.982 1.00 0.00 C ATOM 188 O SER A 15 -2.372 -9.986 8.598 1.00 0.00 O ATOM 189 CB SER A 15 0.039 -11.295 6.366 1.00 0.00 C ATOM 190 OG SER A 15 0.041 -12.421 7.239 1.00 0.00 O ATOM 0 H SER A 15 -0.468 -9.335 4.923 1.00 0.00 H new ATOM 0 HA SER A 15 -2.082 -11.057 6.327 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.101 -11.637 5.333 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.925 -10.688 6.555 1.00 0.00 H new ATOM 0 HG SER A 15 0.856 -12.946 7.094 1.00 0.00 H new ATOM 196 N GLU A 16 -0.183 -9.432 8.477 1.00 0.00 N ATOM 197 CA GLU A 16 -0.126 -8.911 9.832 1.00 0.00 C ATOM 198 C GLU A 16 -1.352 -8.041 10.118 1.00 0.00 C ATOM 199 O GLU A 16 -2.119 -8.326 11.036 1.00 0.00 O ATOM 200 CB GLU A 16 1.168 -8.129 10.065 1.00 0.00 C ATOM 201 CG GLU A 16 2.353 -9.076 10.263 1.00 0.00 C ATOM 202 CD GLU A 16 3.015 -8.848 11.624 1.00 0.00 C ATOM 203 OE1 GLU A 16 3.671 -7.793 11.766 1.00 0.00 O ATOM 204 OE2 GLU A 16 2.850 -9.734 12.490 1.00 0.00 O ATOM 0 H GLU A 16 0.697 -9.382 7.964 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.132 -9.753 10.525 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.359 -7.474 9.215 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.058 -7.490 10.941 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.014 -10.109 10.188 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.083 -8.922 9.469 1.00 0.00 H new ATOM 211 N GLY A 17 -1.497 -6.997 9.316 1.00 0.00 N ATOM 212 CA GLY A 17 -2.616 -6.083 9.472 1.00 0.00 C ATOM 213 C GLY A 17 -2.182 -4.637 9.225 1.00 0.00 C ATOM 214 O GLY A 17 -2.559 -3.736 9.973 1.00 0.00 O ATOM 0 H GLY A 17 -0.858 -6.763 8.556 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.410 -6.352 8.775 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.029 -6.176 10.477 1.00 0.00 H new ATOM 218 N TYR A 18 -1.396 -4.460 8.174 1.00 0.00 N ATOM 219 CA TYR A 18 -0.906 -3.139 7.820 1.00 0.00 C ATOM 220 C TYR A 18 -1.709 -2.550 6.658 1.00 0.00 C ATOM 221 O TYR A 18 -2.043 -3.256 5.708 1.00 0.00 O ATOM 222 CB TYR A 18 0.545 -3.332 7.375 1.00 0.00 C ATOM 223 CG TYR A 18 1.494 -3.736 8.505 1.00 0.00 C ATOM 224 CD1 TYR A 18 1.903 -2.798 9.431 1.00 0.00 C ATOM 225 CD2 TYR A 18 1.941 -5.038 8.598 1.00 0.00 C ATOM 226 CE1 TYR A 18 2.796 -3.178 10.494 1.00 0.00 C ATOM 227 CE2 TYR A 18 2.834 -5.418 9.662 1.00 0.00 C ATOM 228 CZ TYR A 18 3.218 -4.469 10.557 1.00 0.00 C ATOM 229 OH TYR A 18 4.061 -4.828 11.562 1.00 0.00 O ATOM 0 H TYR A 18 -1.086 -5.210 7.556 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.997 -2.457 8.665 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.577 -4.095 6.597 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.903 -2.405 6.927 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.553 -1.779 9.358 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.621 -5.772 7.873 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.124 -2.454 11.225 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.191 -6.434 9.747 1.00 0.00 H new ATOM 0 HH TYR A 18 4.004 -5.795 11.707 1.00 0.00 H new ATOM 239 N HIS A 19 -1.996 -1.261 6.772 1.00 0.00 N ATOM 240 CA HIS A 19 -2.753 -0.569 5.743 1.00 0.00 C ATOM 241 C HIS A 19 -1.857 -0.316 4.529 1.00 0.00 C ATOM 242 O HIS A 19 -1.069 0.628 4.521 1.00 0.00 O ATOM 243 CB HIS A 19 -3.377 0.713 6.298 1.00 0.00 C ATOM 244 CG HIS A 19 -4.197 0.507 7.549 1.00 0.00 C ATOM 245 ND1 HIS A 19 -4.185 -0.504 8.466 1.00 0.00 N flip ATOM 246 CD2 HIS A 19 -5.163 1.404 7.969 1.00 0.00 C flip ATOM 247 CE1 HIS A 19 -5.093 -0.237 9.396 1.00 0.00 C flip ATOM 248 NE2 HIS A 19 -5.701 0.945 9.089 1.00 0.00 N flip ATOM 0 H HIS A 19 -1.718 -0.678 7.561 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.583 -1.195 5.414 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.583 1.429 6.511 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -4.010 1.158 5.530 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.433 2.322 7.469 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.314 -0.854 10.255 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.440 1.396 9.628 1.00 0.00 H new ATOM 256 N TYR A 20 -2.009 -1.176 3.533 1.00 0.00 N ATOM 257 CA TYR A 20 -1.223 -1.057 2.316 1.00 0.00 C ATOM 258 C TYR A 20 -2.093 -0.599 1.144 1.00 0.00 C ATOM 259 O TYR A 20 -3.318 -0.694 1.202 1.00 0.00 O ATOM 260 CB TYR A 20 -0.689 -2.460 2.021 1.00 0.00 C ATOM 261 CG TYR A 20 -1.648 -3.333 1.209 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.743 -3.909 1.820 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.417 -3.544 -0.136 1.00 0.00 C ATOM 264 CE1 TYR A 20 -3.645 -4.730 1.055 1.00 0.00 C ATOM 265 CE2 TYR A 20 -2.320 -4.366 -0.900 1.00 0.00 C ATOM 266 CZ TYR A 20 -3.389 -4.918 -0.267 1.00 0.00 C ATOM 267 OH TYR A 20 -4.242 -5.694 -0.989 1.00 0.00 O ATOM 0 H TYR A 20 -2.664 -1.958 3.543 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.426 -0.324 2.444 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.253 -2.373 1.480 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.469 -2.960 2.964 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.923 -3.744 2.872 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.560 -3.093 -0.615 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.506 -5.186 1.521 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.152 -4.540 -1.952 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.936 -5.739 -1.919 1.00 0.00 H new ATOM 277 N TYR A 21 -1.426 -0.111 0.109 1.00 0.00 N ATOM 278 CA TYR A 21 -2.123 0.362 -1.075 1.00 0.00 C ATOM 279 C TYR A 21 -1.790 -0.504 -2.291 1.00 0.00 C ATOM 280 O TYR A 21 -0.622 -0.778 -2.562 1.00 0.00 O ATOM 281 CB TYR A 21 -1.616 1.784 -1.322 1.00 0.00 C ATOM 282 CG TYR A 21 -1.717 2.702 -0.103 1.00 0.00 C ATOM 283 CD1 TYR A 21 -2.948 2.962 0.465 1.00 0.00 C ATOM 284 CD2 TYR A 21 -0.577 3.271 0.429 1.00 0.00 C ATOM 285 CE1 TYR A 21 -3.043 3.826 1.613 1.00 0.00 C ATOM 286 CE2 TYR A 21 -0.673 4.135 1.577 1.00 0.00 C ATOM 287 CZ TYR A 21 -1.901 4.370 2.113 1.00 0.00 C ATOM 288 OH TYR A 21 -1.991 5.186 3.197 1.00 0.00 O ATOM 0 H TYR A 21 -0.410 -0.033 0.065 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.202 0.322 -0.926 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.575 1.737 -1.643 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.183 2.223 -2.143 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.840 2.517 0.048 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.386 3.068 -0.016 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.000 4.037 2.067 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.211 4.587 2.003 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.097 5.501 3.445 1.00 0.00 H new ATOM 298 N TYR A 22 -2.838 -0.912 -2.992 1.00 0.00 N ATOM 299 CA TYR A 22 -2.672 -1.742 -4.172 1.00 0.00 C ATOM 300 C TYR A 22 -2.969 -0.949 -5.447 1.00 0.00 C ATOM 301 O TYR A 22 -3.490 0.163 -5.382 1.00 0.00 O ATOM 302 CB TYR A 22 -3.693 -2.873 -4.040 1.00 0.00 C ATOM 303 CG TYR A 22 -4.047 -3.550 -5.366 1.00 0.00 C ATOM 304 CD1 TYR A 22 -3.238 -4.549 -5.869 1.00 0.00 C ATOM 305 CD2 TYR A 22 -5.176 -3.163 -6.059 1.00 0.00 C ATOM 306 CE1 TYR A 22 -3.571 -5.186 -7.117 1.00 0.00 C ATOM 307 CE2 TYR A 22 -5.509 -3.800 -7.307 1.00 0.00 C ATOM 308 CZ TYR A 22 -4.690 -4.780 -7.774 1.00 0.00 C ATOM 309 OH TYR A 22 -5.004 -5.381 -8.952 1.00 0.00 O ATOM 0 H TYR A 22 -3.806 -0.683 -2.765 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.648 -2.109 -4.241 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.301 -3.624 -3.354 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.604 -2.476 -3.592 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.355 -4.853 -5.326 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.810 -2.382 -5.665 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.946 -5.968 -7.522 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.389 -3.506 -7.859 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.932 -5.172 -9.189 1.00 0.00 H new ATOM 319 N ASP A 23 -2.624 -1.552 -6.575 1.00 0.00 N ATOM 320 CA ASP A 23 -2.847 -0.916 -7.862 1.00 0.00 C ATOM 321 C ASP A 23 -3.645 -1.862 -8.762 1.00 0.00 C ATOM 322 O ASP A 23 -3.254 -3.011 -8.961 1.00 0.00 O ATOM 323 CB ASP A 23 -1.522 -0.605 -8.560 1.00 0.00 C ATOM 324 CG ASP A 23 -1.151 0.879 -8.612 1.00 0.00 C ATOM 325 OD1 ASP A 23 -2.086 1.701 -8.505 1.00 0.00 O ATOM 326 OD2 ASP A 23 0.059 1.156 -8.757 1.00 0.00 O ATOM 0 H ASP A 23 -2.192 -2.474 -6.624 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.390 0.013 -7.689 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.725 -1.146 -8.050 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.567 -0.989 -9.579 1.00 0.00 H new ATOM 331 N LEU A 24 -4.748 -1.343 -9.282 1.00 0.00 N ATOM 332 CA LEU A 24 -5.603 -2.127 -10.156 1.00 0.00 C ATOM 333 C LEU A 24 -5.156 -1.936 -11.607 1.00 0.00 C ATOM 334 O LEU A 24 -5.349 -2.818 -12.441 1.00 0.00 O ATOM 335 CB LEU A 24 -7.074 -1.782 -9.916 1.00 0.00 C ATOM 336 CG LEU A 24 -7.357 -0.367 -9.407 1.00 0.00 C ATOM 337 CD1 LEU A 24 -8.742 0.108 -9.849 1.00 0.00 C ATOM 338 CD2 LEU A 24 -7.180 -0.285 -7.889 1.00 0.00 C ATOM 0 H LEU A 24 -5.069 -0.389 -9.115 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.507 -3.189 -9.930 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.617 -1.926 -10.850 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.481 -2.493 -9.197 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.628 0.309 -9.853 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.918 1.116 -9.474 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.795 0.111 -10.938 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.502 -0.565 -9.451 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.387 0.731 -7.553 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.870 -0.975 -7.404 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.156 -0.552 -7.627 1.00 0.00 H new ATOM 350 N ILE A 25 -4.566 -0.777 -11.862 1.00 0.00 N ATOM 351 CA ILE A 25 -4.089 -0.458 -13.197 1.00 0.00 C ATOM 352 C ILE A 25 -3.511 -1.719 -13.842 1.00 0.00 C ATOM 353 O ILE A 25 -4.068 -2.238 -14.808 1.00 0.00 O ATOM 354 CB ILE A 25 -3.108 0.714 -13.150 1.00 0.00 C ATOM 355 CG1 ILE A 25 -3.783 1.974 -12.604 1.00 0.00 C ATOM 356 CG2 ILE A 25 -2.472 0.953 -14.521 1.00 0.00 C ATOM 357 CD1 ILE A 25 -3.342 2.253 -11.166 1.00 0.00 C ATOM 0 H ILE A 25 -4.408 -0.048 -11.167 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.914 -0.127 -13.827 1.00 0.00 H new ATOM 0 HB ILE A 25 -2.303 0.457 -12.462 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.535 2.827 -13.236 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.866 1.855 -12.639 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.779 1.792 -14.459 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.933 0.059 -14.833 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.251 1.179 -15.249 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.836 3.154 -10.802 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.613 1.409 -10.532 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.262 2.395 -11.138 1.00 0.00 H new ATOM 369 N SER A 26 -2.401 -2.176 -13.281 1.00 0.00 N ATOM 370 CA SER A 26 -1.741 -3.367 -13.790 1.00 0.00 C ATOM 371 C SER A 26 -1.636 -4.419 -12.684 1.00 0.00 C ATOM 372 O SER A 26 -1.787 -5.612 -12.942 1.00 0.00 O ATOM 373 CB SER A 26 -0.352 -3.034 -14.340 1.00 0.00 C ATOM 374 OG SER A 26 -0.272 -3.243 -15.747 1.00 0.00 O ATOM 0 H SER A 26 -1.942 -1.743 -12.479 1.00 0.00 H new ATOM 0 HA SER A 26 -2.340 -3.767 -14.608 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.112 -1.995 -14.113 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.394 -3.651 -13.839 1.00 0.00 H new ATOM 0 HG SER A 26 0.629 -3.018 -16.060 1.00 0.00 H new ATOM 380 N GLY A 27 -1.377 -3.939 -11.477 1.00 0.00 N ATOM 381 CA GLY A 27 -1.250 -4.824 -10.331 1.00 0.00 C ATOM 382 C GLY A 27 0.044 -4.544 -9.563 1.00 0.00 C ATOM 383 O GLY A 27 0.843 -5.451 -9.335 1.00 0.00 O ATOM 0 H GLY A 27 -1.252 -2.949 -11.267 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.106 -4.693 -9.669 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.262 -5.861 -10.665 1.00 0.00 H new ATOM 387 N ALA A 28 0.210 -3.285 -9.186 1.00 0.00 N ATOM 388 CA ALA A 28 1.393 -2.875 -8.448 1.00 0.00 C ATOM 389 C ALA A 28 1.059 -2.801 -6.957 1.00 0.00 C ATOM 390 O ALA A 28 -0.101 -2.935 -6.570 1.00 0.00 O ATOM 391 CB ALA A 28 1.901 -1.541 -8.999 1.00 0.00 C ATOM 0 H ALA A 28 -0.455 -2.535 -9.378 1.00 0.00 H new ATOM 0 HA ALA A 28 2.194 -3.605 -8.570 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.788 -1.233 -8.446 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.152 -1.655 -10.054 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.125 -0.783 -8.891 1.00 0.00 H new ATOM 397 N SER A 29 2.096 -2.587 -6.161 1.00 0.00 N ATOM 398 CA SER A 29 1.927 -2.493 -4.721 1.00 0.00 C ATOM 399 C SER A 29 3.006 -1.586 -4.125 1.00 0.00 C ATOM 400 O SER A 29 4.145 -1.582 -4.591 1.00 0.00 O ATOM 401 CB SER A 29 1.977 -3.876 -4.069 1.00 0.00 C ATOM 402 OG SER A 29 3.130 -4.613 -4.468 1.00 0.00 O ATOM 0 H SER A 29 3.056 -2.476 -6.486 1.00 0.00 H new ATOM 0 HA SER A 29 0.947 -2.061 -4.520 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.974 -3.766 -2.985 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.080 -4.435 -4.335 1.00 0.00 H new ATOM 0 HG SER A 29 3.126 -5.489 -4.029 1.00 0.00 H new ATOM 408 N GLN A 30 2.610 -0.839 -3.105 1.00 0.00 N ATOM 409 CA GLN A 30 3.529 0.070 -2.442 1.00 0.00 C ATOM 410 C GLN A 30 2.985 0.465 -1.067 1.00 0.00 C ATOM 411 O GLN A 30 1.772 0.543 -0.875 1.00 0.00 O ATOM 412 CB GLN A 30 3.795 1.306 -3.303 1.00 0.00 C ATOM 413 CG GLN A 30 4.251 2.486 -2.442 1.00 0.00 C ATOM 414 CD GLN A 30 4.985 3.529 -3.286 1.00 0.00 C ATOM 415 OE1 GLN A 30 4.677 4.787 -2.981 1.00 0.00 O flip ATOM 416 NE2 GLN A 30 5.779 3.214 -4.157 1.00 0.00 N flip ATOM 0 H GLN A 30 1.665 -0.845 -2.722 1.00 0.00 H new ATOM 0 HA GLN A 30 4.480 -0.444 -2.301 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.558 1.078 -4.047 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.890 1.576 -3.847 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.387 2.945 -1.961 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.906 2.129 -1.647 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.970 2.229 -4.341 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.251 3.936 -4.702 1.00 0.00 H new ATOM 425 N TRP A 31 3.908 0.704 -0.147 1.00 0.00 N ATOM 426 CA TRP A 31 3.535 1.090 1.203 1.00 0.00 C ATOM 427 C TRP A 31 3.175 2.577 1.188 1.00 0.00 C ATOM 428 O TRP A 31 2.080 2.958 1.600 1.00 0.00 O ATOM 429 CB TRP A 31 4.651 0.756 2.196 1.00 0.00 C ATOM 430 CG TRP A 31 5.152 -0.687 2.106 1.00 0.00 C ATOM 431 CD1 TRP A 31 6.403 -1.113 1.881 1.00 0.00 C ATOM 432 CD2 TRP A 31 4.358 -1.884 2.248 1.00 0.00 C ATOM 433 NE1 TRP A 31 6.473 -2.491 1.868 1.00 0.00 N ATOM 434 CE2 TRP A 31 5.190 -2.975 2.099 1.00 0.00 C ATOM 435 CE3 TRP A 31 2.983 -2.039 2.496 1.00 0.00 C ATOM 436 CZ2 TRP A 31 4.740 -4.298 2.180 1.00 0.00 C ATOM 437 CZ3 TRP A 31 2.549 -3.368 2.573 1.00 0.00 C ATOM 438 CH2 TRP A 31 3.374 -4.478 2.425 1.00 0.00 C ATOM 0 H TRP A 31 4.913 0.638 -0.310 1.00 0.00 H new ATOM 0 HA TRP A 31 2.666 0.525 1.539 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.489 1.432 2.026 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.291 0.942 3.208 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.250 -0.460 1.729 1.00 0.00 H new ATOM 0 HE1 TRP A 31 7.312 -3.052 1.717 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.314 -1.200 2.618 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 5.411 -5.135 2.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 1.500 -3.544 2.760 1.00 0.00 H new ATOM 0 HH2 TRP A 31 2.962 -5.474 2.499 1.00 0.00 H new ATOM 449 N GLU A 32 4.116 3.376 0.709 1.00 0.00 N ATOM 450 CA GLU A 32 3.911 4.813 0.634 1.00 0.00 C ATOM 451 C GLU A 32 2.634 5.127 -0.147 1.00 0.00 C ATOM 452 O GLU A 32 2.066 4.249 -0.794 1.00 0.00 O ATOM 453 CB GLU A 32 5.122 5.508 0.008 1.00 0.00 C ATOM 454 CG GLU A 32 6.251 5.667 1.028 1.00 0.00 C ATOM 455 CD GLU A 32 7.614 5.708 0.335 1.00 0.00 C ATOM 456 OE1 GLU A 32 7.702 5.145 -0.777 1.00 0.00 O ATOM 457 OE2 GLU A 32 8.538 6.301 0.933 1.00 0.00 O ATOM 0 H GLU A 32 5.023 3.056 0.369 1.00 0.00 H new ATOM 0 HA GLU A 32 3.797 5.197 1.648 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.477 4.930 -0.845 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.828 6.487 -0.370 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.102 6.583 1.600 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.224 4.840 1.737 1.00 0.00 H new ATOM 464 N LYS A 33 2.219 6.383 -0.061 1.00 0.00 N ATOM 465 CA LYS A 33 1.019 6.824 -0.752 1.00 0.00 C ATOM 466 C LYS A 33 1.410 7.466 -2.084 1.00 0.00 C ATOM 467 O LYS A 33 2.208 8.402 -2.115 1.00 0.00 O ATOM 468 CB LYS A 33 0.186 7.736 0.151 1.00 0.00 C ATOM 469 CG LYS A 33 -1.304 7.616 -0.173 1.00 0.00 C ATOM 470 CD LYS A 33 -2.078 8.829 0.346 1.00 0.00 C ATOM 471 CE LYS A 33 -2.511 8.622 1.799 1.00 0.00 C ATOM 472 NZ LYS A 33 -2.654 9.925 2.487 1.00 0.00 N ATOM 0 H LYS A 33 2.693 7.109 0.477 1.00 0.00 H new ATOM 0 HA LYS A 33 0.378 5.974 -0.985 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.357 7.474 1.195 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.507 8.770 0.025 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.439 7.528 -1.251 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.705 6.706 0.274 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.456 9.721 0.272 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.955 8.999 -0.278 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.457 8.082 1.829 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.777 8.008 2.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.948 9.767 3.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.743 10.426 2.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.371 10.498 1.999 1.00 0.00 H new ATOM 486 N PRO A 34 0.814 6.925 -3.180 1.00 0.00 N ATOM 487 CA PRO A 34 1.092 7.436 -4.512 1.00 0.00 C ATOM 488 C PRO A 34 0.385 8.772 -4.745 1.00 0.00 C ATOM 489 O PRO A 34 -0.808 8.903 -4.473 1.00 0.00 O ATOM 490 CB PRO A 34 0.623 6.343 -5.458 1.00 0.00 C ATOM 491 CG PRO A 34 -0.320 5.467 -4.649 1.00 0.00 C ATOM 492 CD PRO A 34 -0.136 5.817 -3.181 1.00 0.00 C ATOM 0 HA PRO A 34 2.149 7.653 -4.668 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.115 6.768 -6.324 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.466 5.765 -5.835 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.353 5.634 -4.955 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.103 4.413 -4.820 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.081 6.106 -2.721 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.247 4.967 -2.616 1.00 0.00 H new ATOM 500 N GLU A 35 1.150 9.731 -5.245 1.00 0.00 N ATOM 501 CA GLU A 35 0.612 11.053 -5.518 1.00 0.00 C ATOM 502 C GLU A 35 -0.722 10.940 -6.260 1.00 0.00 C ATOM 503 O GLU A 35 -0.761 10.510 -7.411 1.00 0.00 O ATOM 504 CB GLU A 35 1.610 11.898 -6.311 1.00 0.00 C ATOM 505 CG GLU A 35 1.691 11.431 -7.766 1.00 0.00 C ATOM 506 CD GLU A 35 2.985 11.913 -8.425 1.00 0.00 C ATOM 507 OE1 GLU A 35 3.993 12.011 -7.692 1.00 0.00 O ATOM 508 OE2 GLU A 35 2.937 12.172 -9.647 1.00 0.00 O ATOM 0 H GLU A 35 2.139 9.619 -5.468 1.00 0.00 H new ATOM 0 HA GLU A 35 0.436 11.556 -4.567 1.00 0.00 H new ATOM 0 HB2 GLU A 35 1.312 12.946 -6.278 1.00 0.00 H new ATOM 0 HB3 GLU A 35 2.595 11.832 -5.849 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.642 10.343 -7.806 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.833 11.809 -8.321 1.00 0.00 H new ATOM 515 N GLY A 36 -1.781 11.334 -5.569 1.00 0.00 N ATOM 516 CA GLY A 36 -3.113 11.283 -6.147 1.00 0.00 C ATOM 517 C GLY A 36 -4.104 10.624 -5.185 1.00 0.00 C ATOM 518 O GLY A 36 -5.181 11.162 -4.934 1.00 0.00 O ATOM 0 H GLY A 36 -1.744 11.690 -4.614 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.449 12.292 -6.385 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.086 10.727 -7.084 1.00 0.00 H new ATOM 522 N PHE A 37 -3.704 9.470 -4.673 1.00 0.00 N ATOM 523 CA PHE A 37 -4.543 8.732 -3.744 1.00 0.00 C ATOM 524 C PHE A 37 -5.211 9.675 -2.742 1.00 0.00 C ATOM 525 O PHE A 37 -6.437 9.766 -2.692 1.00 0.00 O ATOM 526 CB PHE A 37 -3.630 7.766 -2.987 1.00 0.00 C ATOM 527 CG PHE A 37 -4.370 6.608 -2.314 1.00 0.00 C ATOM 528 CD1 PHE A 37 -5.113 5.750 -3.062 1.00 0.00 C ATOM 529 CD2 PHE A 37 -4.285 6.438 -0.968 1.00 0.00 C ATOM 530 CE1 PHE A 37 -5.800 4.675 -2.438 1.00 0.00 C ATOM 531 CE2 PHE A 37 -4.972 5.364 -0.343 1.00 0.00 C ATOM 532 CZ PHE A 37 -5.715 4.505 -1.091 1.00 0.00 C ATOM 0 H PHE A 37 -2.810 9.027 -4.884 1.00 0.00 H new ATOM 0 HA PHE A 37 -5.328 8.207 -4.288 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -2.894 7.359 -3.680 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.080 8.322 -2.228 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.181 5.886 -4.131 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -3.695 7.120 -0.374 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.390 3.993 -3.033 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.904 5.229 0.726 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.237 3.688 -0.616 1.00 0.00 H new