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 180:sc= 0.298 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= -5.14! C(o=-7.4!,f=-5.1!) 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 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= -1.07 F(o=-3!,f=-1.1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -5.005 8.284 -10.960 1.00 0.00 N ATOM 60 CA GLY A 7 -4.437 7.111 -10.316 1.00 0.00 C ATOM 61 C GLY A 7 -5.539 6.182 -9.801 1.00 0.00 C ATOM 62 O GLY A 7 -6.639 6.633 -9.488 1.00 0.00 O ATOM 0 HA2 GLY A 7 -3.804 6.574 -11.023 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.799 7.419 -9.488 1.00 0.00 H new ATOM 66 N ARG A 8 -5.203 4.902 -9.728 1.00 0.00 N ATOM 67 CA ARG A 8 -6.150 3.906 -9.256 1.00 0.00 C ATOM 68 C ARG A 8 -5.493 3.004 -8.209 1.00 0.00 C ATOM 69 O ARG A 8 -4.736 2.098 -8.553 1.00 0.00 O ATOM 70 CB ARG A 8 -6.664 3.045 -10.411 1.00 0.00 C ATOM 71 CG ARG A 8 -6.493 3.764 -11.750 1.00 0.00 C ATOM 72 CD ARG A 8 -7.457 4.946 -11.865 1.00 0.00 C ATOM 73 NE ARG A 8 -8.190 4.879 -13.149 1.00 0.00 N ATOM 74 CZ ARG A 8 -7.603 4.936 -14.353 1.00 0.00 C ATOM 75 NH1 ARG A 8 -6.272 5.062 -14.444 1.00 0.00 N ATOM 76 NH2 ARG A 8 -8.348 4.867 -15.465 1.00 0.00 N ATOM 0 H ARG A 8 -4.289 4.532 -9.988 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.992 4.434 -8.809 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.124 2.098 -10.431 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.716 2.809 -10.253 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.466 4.117 -11.849 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.670 3.065 -12.567 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.162 4.933 -11.034 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.905 5.884 -11.801 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.205 4.784 -13.116 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.706 5.115 -13.597 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.825 5.105 -15.360 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.361 4.771 -15.395 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.902 4.910 -16.381 1.00 0.00 H new ATOM 90 N TRP A 9 -5.806 3.285 -6.952 1.00 0.00 N ATOM 91 CA TRP A 9 -5.256 2.510 -5.853 1.00 0.00 C ATOM 92 C TRP A 9 -6.382 2.244 -4.852 1.00 0.00 C ATOM 93 O TRP A 9 -7.430 2.886 -4.906 1.00 0.00 O ATOM 94 CB TRP A 9 -4.056 3.223 -5.227 1.00 0.00 C ATOM 95 CG TRP A 9 -2.953 3.579 -6.226 1.00 0.00 C ATOM 96 CD1 TRP A 9 -3.034 4.387 -7.292 1.00 0.00 C ATOM 97 CD2 TRP A 9 -1.590 3.103 -6.208 1.00 0.00 C ATOM 98 NE1 TRP A 9 -1.829 4.466 -7.960 1.00 0.00 N ATOM 99 CE2 TRP A 9 -0.923 3.660 -7.280 1.00 0.00 C ATOM 100 CE3 TRP A 9 -0.943 2.230 -5.316 1.00 0.00 C ATOM 101 CZ2 TRP A 9 0.425 3.407 -7.560 1.00 0.00 C ATOM 102 CZ3 TRP A 9 0.404 1.987 -5.610 1.00 0.00 C ATOM 103 CH2 TRP A 9 1.090 2.540 -6.684 1.00 0.00 C ATOM 0 H TRP A 9 -6.433 4.038 -6.671 1.00 0.00 H new ATOM 0 HA TRP A 9 -4.873 1.553 -6.209 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -4.401 4.136 -4.742 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.635 2.588 -4.448 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.930 4.911 -7.591 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.638 5.015 -8.798 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.445 1.782 -4.471 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.925 3.856 -8.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 0.948 1.323 -4.955 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.132 2.302 -6.843 1.00 0.00 H new ATOM 114 N VAL A 10 -6.128 1.295 -3.963 1.00 0.00 N ATOM 115 CA VAL A 10 -7.107 0.936 -2.951 1.00 0.00 C ATOM 116 C VAL A 10 -6.389 0.647 -1.632 1.00 0.00 C ATOM 117 O VAL A 10 -5.366 -0.036 -1.614 1.00 0.00 O ATOM 118 CB VAL A 10 -7.957 -0.240 -3.439 1.00 0.00 C ATOM 119 CG1 VAL A 10 -9.185 0.253 -4.207 1.00 0.00 C ATOM 120 CG2 VAL A 10 -7.125 -1.200 -4.293 1.00 0.00 C ATOM 0 H VAL A 10 -5.258 0.764 -3.922 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.793 1.764 -2.773 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.307 -0.787 -2.564 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.772 -0.602 -4.543 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.795 0.878 -3.555 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.864 0.835 -5.071 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -7.752 -2.027 -4.627 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.733 -0.669 -5.160 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.297 -1.589 -3.701 1.00 0.00 H new ATOM 130 N GLU A 11 -6.952 1.182 -0.559 1.00 0.00 N ATOM 131 CA GLU A 11 -6.378 0.990 0.762 1.00 0.00 C ATOM 132 C GLU A 11 -6.974 -0.254 1.425 1.00 0.00 C ATOM 133 O GLU A 11 -8.175 -0.306 1.687 1.00 0.00 O ATOM 134 CB GLU A 11 -6.586 2.229 1.635 1.00 0.00 C ATOM 135 CG GLU A 11 -5.884 2.072 2.986 1.00 0.00 C ATOM 136 CD GLU A 11 -6.218 3.240 3.917 1.00 0.00 C ATOM 137 OE1 GLU A 11 -7.387 3.682 3.875 1.00 0.00 O ATOM 138 OE2 GLU A 11 -5.298 3.663 4.649 1.00 0.00 O ATOM 0 H GLU A 11 -7.800 1.749 -0.577 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.304 0.839 0.651 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.200 3.109 1.121 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.652 2.393 1.792 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.187 1.134 3.451 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.806 2.019 2.836 1.00 0.00 H new ATOM 145 N GLY A 12 -6.108 -1.224 1.676 1.00 0.00 N ATOM 146 CA GLY A 12 -6.534 -2.464 2.303 1.00 0.00 C ATOM 147 C GLY A 12 -5.684 -2.775 3.537 1.00 0.00 C ATOM 148 O GLY A 12 -5.157 -1.866 4.177 1.00 0.00 O ATOM 0 H GLY A 12 -5.113 -1.177 1.457 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.583 -2.389 2.589 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.456 -3.283 1.588 1.00 0.00 H new ATOM 152 N ILE A 13 -5.576 -4.062 3.833 1.00 0.00 N ATOM 153 CA ILE A 13 -4.799 -4.504 4.978 1.00 0.00 C ATOM 154 C ILE A 13 -4.139 -5.845 4.654 1.00 0.00 C ATOM 155 O ILE A 13 -4.661 -6.621 3.854 1.00 0.00 O ATOM 156 CB ILE A 13 -5.669 -4.534 6.236 1.00 0.00 C ATOM 157 CG1 ILE A 13 -6.175 -3.133 6.587 1.00 0.00 C ATOM 158 CG2 ILE A 13 -4.923 -5.183 7.403 1.00 0.00 C ATOM 159 CD1 ILE A 13 -5.020 -2.223 7.009 1.00 0.00 C ATOM 0 H ILE A 13 -6.014 -4.813 3.299 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.997 -3.797 5.190 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.544 -5.150 6.031 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.687 -2.701 5.727 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.905 -3.198 7.394 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.564 -5.192 8.285 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.655 -6.206 7.139 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.018 -4.614 7.618 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.407 -1.234 7.253 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.525 -2.645 7.884 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.304 -2.141 6.191 1.00 0.00 H new ATOM 171 N THR A 14 -3.002 -6.079 5.292 1.00 0.00 N ATOM 172 CA THR A 14 -2.265 -7.313 5.082 1.00 0.00 C ATOM 173 C THR A 14 -1.938 -7.974 6.422 1.00 0.00 C ATOM 174 O THR A 14 -2.475 -7.584 7.458 1.00 0.00 O ATOM 175 CB THR A 14 -1.025 -6.988 4.246 1.00 0.00 C ATOM 176 OG1 THR A 14 -0.422 -8.257 4.011 1.00 0.00 O ATOM 177 CG2 THR A 14 0.030 -6.215 5.040 1.00 0.00 C ATOM 0 H THR A 14 -2.573 -5.434 5.955 1.00 0.00 H new ATOM 0 HA THR A 14 -2.862 -8.041 4.533 1.00 0.00 H new ATOM 0 HB THR A 14 -1.319 -6.407 3.372 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.389 -8.139 3.474 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.889 -6.010 4.401 1.00 0.00 H new ATOM 0 HG22 THR A 14 -0.395 -5.274 5.390 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.349 -6.810 5.896 1.00 0.00 H new ATOM 185 N SER A 15 -1.059 -8.964 6.359 1.00 0.00 N ATOM 186 CA SER A 15 -0.654 -9.683 7.555 1.00 0.00 C ATOM 187 C SER A 15 -0.479 -8.705 8.719 1.00 0.00 C ATOM 188 O SER A 15 0.129 -7.647 8.559 1.00 0.00 O ATOM 189 CB SER A 15 0.640 -10.463 7.317 1.00 0.00 C ATOM 190 OG SER A 15 0.388 -11.816 6.948 1.00 0.00 O ATOM 0 H SER A 15 -0.616 -9.285 5.498 1.00 0.00 H new ATOM 0 HA SER A 15 -1.437 -10.399 7.805 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.218 -9.975 6.532 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.248 -10.441 8.221 1.00 0.00 H new ATOM 0 HG SER A 15 1.239 -12.280 6.803 1.00 0.00 H new ATOM 196 N GLU A 16 -1.021 -9.093 9.863 1.00 0.00 N ATOM 197 CA GLU A 16 -0.932 -8.264 11.053 1.00 0.00 C ATOM 198 C GLU A 16 -2.023 -7.192 11.036 1.00 0.00 C ATOM 199 O GLU A 16 -2.965 -7.247 11.825 1.00 0.00 O ATOM 200 CB GLU A 16 0.456 -7.633 11.178 1.00 0.00 C ATOM 201 CG GLU A 16 0.847 -7.454 12.647 1.00 0.00 C ATOM 202 CD GLU A 16 1.027 -8.809 13.335 1.00 0.00 C ATOM 203 OE1 GLU A 16 2.106 -9.408 13.134 1.00 0.00 O ATOM 204 OE2 GLU A 16 0.082 -9.215 14.045 1.00 0.00 O ATOM 0 H GLU A 16 -1.524 -9.971 9.992 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.087 -8.897 11.926 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.192 -8.262 10.676 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.467 -6.666 10.675 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.773 -6.882 12.714 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.079 -6.879 13.164 1.00 0.00 H new ATOM 211 N GLY A 17 -1.860 -6.241 10.128 1.00 0.00 N ATOM 212 CA GLY A 17 -2.819 -5.158 9.998 1.00 0.00 C ATOM 213 C GLY A 17 -2.163 -3.913 9.398 1.00 0.00 C ATOM 214 O GLY A 17 -2.395 -2.799 9.865 1.00 0.00 O ATOM 0 H GLY A 17 -1.078 -6.198 9.475 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.649 -5.476 9.367 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.236 -4.918 10.976 1.00 0.00 H new ATOM 218 N TYR A 18 -1.355 -4.144 8.374 1.00 0.00 N ATOM 219 CA TYR A 18 -0.663 -3.055 7.706 1.00 0.00 C ATOM 220 C TYR A 18 -1.530 -2.451 6.600 1.00 0.00 C ATOM 221 O TYR A 18 -1.982 -3.161 5.703 1.00 0.00 O ATOM 222 CB TYR A 18 0.588 -3.673 7.078 1.00 0.00 C ATOM 223 CG TYR A 18 1.846 -3.544 7.939 1.00 0.00 C ATOM 224 CD1 TYR A 18 1.998 -4.336 9.059 1.00 0.00 C ATOM 225 CD2 TYR A 18 2.827 -2.637 7.597 1.00 0.00 C ATOM 226 CE1 TYR A 18 3.182 -4.215 9.871 1.00 0.00 C ATOM 227 CE2 TYR A 18 4.011 -2.516 8.408 1.00 0.00 C ATOM 228 CZ TYR A 18 4.130 -3.311 9.505 1.00 0.00 C ATOM 229 OH TYR A 18 5.248 -3.197 10.271 1.00 0.00 O ATOM 0 H TYR A 18 -1.164 -5.070 7.990 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.426 -2.259 8.413 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.400 -4.729 6.883 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.770 -3.199 6.114 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.230 -5.046 9.327 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.707 -2.017 6.721 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.314 -4.828 10.750 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.787 -1.810 8.151 1.00 0.00 H new ATOM 0 HH TYR A 18 5.838 -2.514 9.889 1.00 0.00 H new ATOM 239 N HIS A 19 -1.736 -1.146 6.699 1.00 0.00 N ATOM 240 CA HIS A 19 -2.541 -0.438 5.718 1.00 0.00 C ATOM 241 C HIS A 19 -1.690 -0.124 4.486 1.00 0.00 C ATOM 242 O HIS A 19 -0.995 0.890 4.449 1.00 0.00 O ATOM 243 CB HIS A 19 -3.175 0.810 6.334 1.00 0.00 C ATOM 244 CG HIS A 19 -3.915 0.550 7.625 1.00 0.00 C ATOM 245 ND1 HIS A 19 -3.622 -0.280 8.668 1.00 0.00 N flip ATOM 246 CD2 HIS A 19 -5.103 1.181 7.949 1.00 0.00 C flip ATOM 247 CE1 HIS A 19 -4.579 -0.160 9.580 1.00 0.00 C flip ATOM 248 NE2 HIS A 19 -5.498 0.745 9.136 1.00 0.00 N flip ATOM 0 H HIS A 19 -1.359 -0.560 7.444 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.367 -1.072 5.394 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.395 1.549 6.517 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.866 1.248 5.613 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.620 1.906 7.338 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -4.623 -0.692 10.519 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.341 1.035 9.631 1.00 0.00 H new ATOM 256 N TYR A 20 -1.771 -1.014 3.508 1.00 0.00 N ATOM 257 CA TYR A 20 -1.017 -0.844 2.278 1.00 0.00 C ATOM 258 C TYR A 20 -1.927 -0.394 1.134 1.00 0.00 C ATOM 259 O TYR A 20 -3.150 -0.404 1.268 1.00 0.00 O ATOM 260 CB TYR A 20 -0.441 -2.222 1.943 1.00 0.00 C ATOM 261 CG TYR A 20 -1.485 -3.234 1.469 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.097 -3.073 0.243 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.816 -4.310 2.269 1.00 0.00 C ATOM 264 CE1 TYR A 20 -3.080 -4.026 -0.203 1.00 0.00 C ATOM 265 CE2 TYR A 20 -2.799 -5.263 1.824 1.00 0.00 C ATOM 266 CZ TYR A 20 -3.382 -5.074 0.610 1.00 0.00 C ATOM 267 OH TYR A 20 -4.311 -5.974 0.189 1.00 0.00 O ATOM 0 H TYR A 20 -2.347 -1.855 3.542 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.244 -0.086 2.404 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.318 -2.109 1.169 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.061 -2.619 2.826 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.839 -2.231 -0.383 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.337 -4.437 3.229 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.566 -3.911 -1.161 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.067 -6.109 2.440 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.425 -6.669 0.870 1.00 0.00 H new ATOM 277 N TYR A 21 -1.296 -0.009 0.034 1.00 0.00 N ATOM 278 CA TYR A 21 -2.034 0.444 -1.133 1.00 0.00 C ATOM 279 C TYR A 21 -1.688 -0.398 -2.362 1.00 0.00 C ATOM 280 O TYR A 21 -0.516 -0.565 -2.694 1.00 0.00 O ATOM 281 CB TYR A 21 -1.591 1.888 -1.377 1.00 0.00 C ATOM 282 CG TYR A 21 -1.764 2.806 -0.166 1.00 0.00 C ATOM 283 CD1 TYR A 21 -3.011 2.970 0.403 1.00 0.00 C ATOM 284 CD2 TYR A 21 -0.674 3.470 0.359 1.00 0.00 C ATOM 285 CE1 TYR A 21 -3.174 3.834 1.544 1.00 0.00 C ATOM 286 CE2 TYR A 21 -0.837 4.334 1.499 1.00 0.00 C ATOM 287 CZ TYR A 21 -2.079 4.473 2.035 1.00 0.00 C ATOM 288 OH TYR A 21 -2.233 5.289 3.112 1.00 0.00 O ATOM 0 H TYR A 21 -0.282 -0.002 -0.074 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.108 0.358 -0.965 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.542 1.890 -1.674 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.160 2.295 -2.213 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.864 2.451 -0.007 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.302 3.341 -0.086 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.144 3.971 1.999 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.008 4.860 1.919 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.367 5.678 3.354 1.00 0.00 H new ATOM 298 N TYR A 22 -2.730 -0.906 -3.004 1.00 0.00 N ATOM 299 CA TYR A 22 -2.551 -1.727 -4.189 1.00 0.00 C ATOM 300 C TYR A 22 -2.932 -0.955 -5.454 1.00 0.00 C ATOM 301 O TYR A 22 -3.583 0.086 -5.377 1.00 0.00 O ATOM 302 CB TYR A 22 -3.500 -2.916 -4.026 1.00 0.00 C ATOM 303 CG TYR A 22 -3.853 -3.616 -5.340 1.00 0.00 C ATOM 304 CD1 TYR A 22 -3.060 -4.643 -5.810 1.00 0.00 C ATOM 305 CD2 TYR A 22 -4.964 -3.219 -6.057 1.00 0.00 C ATOM 306 CE1 TYR A 22 -3.392 -5.302 -7.047 1.00 0.00 C ATOM 307 CE2 TYR A 22 -5.296 -3.877 -7.294 1.00 0.00 C ATOM 308 CZ TYR A 22 -4.494 -4.886 -7.728 1.00 0.00 C ATOM 309 OH TYR A 22 -4.807 -5.508 -8.896 1.00 0.00 O ATOM 0 H TYR A 22 -3.701 -0.765 -2.726 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.510 -2.034 -4.289 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.045 -3.641 -3.351 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.419 -2.572 -3.551 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.190 -4.953 -5.250 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.584 -2.415 -5.690 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.780 -6.108 -7.425 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.162 -3.576 -7.864 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.727 -5.284 -9.149 1.00 0.00 H new ATOM 319 N ASP A 23 -2.511 -1.495 -6.588 1.00 0.00 N ATOM 320 CA ASP A 23 -2.800 -0.870 -7.867 1.00 0.00 C ATOM 321 C ASP A 23 -3.613 -1.837 -8.731 1.00 0.00 C ATOM 322 O ASP A 23 -3.217 -2.985 -8.924 1.00 0.00 O ATOM 323 CB ASP A 23 -1.511 -0.534 -8.620 1.00 0.00 C ATOM 324 CG ASP A 23 -1.172 0.957 -8.688 1.00 0.00 C ATOM 325 OD1 ASP A 23 -2.121 1.761 -8.566 1.00 0.00 O ATOM 326 OD2 ASP A 23 0.029 1.258 -8.861 1.00 0.00 O ATOM 0 H ASP A 23 -1.972 -2.359 -6.648 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.356 0.048 -7.675 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.683 -1.058 -8.144 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.590 -0.920 -9.636 1.00 0.00 H new ATOM 331 N LEU A 24 -4.735 -1.336 -9.226 1.00 0.00 N ATOM 332 CA LEU A 24 -5.608 -2.142 -10.064 1.00 0.00 C ATOM 333 C LEU A 24 -5.206 -1.964 -11.530 1.00 0.00 C ATOM 334 O LEU A 24 -5.407 -2.862 -12.345 1.00 0.00 O ATOM 335 CB LEU A 24 -7.075 -1.811 -9.784 1.00 0.00 C ATOM 336 CG LEU A 24 -7.359 -0.393 -9.283 1.00 0.00 C ATOM 337 CD1 LEU A 24 -8.769 0.054 -9.674 1.00 0.00 C ATOM 338 CD2 LEU A 24 -7.120 -0.286 -7.776 1.00 0.00 C ATOM 0 H LEU A 24 -5.060 -0.383 -9.063 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.494 -3.200 -9.827 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.644 -1.972 -10.699 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.452 -2.518 -9.045 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.660 0.288 -9.768 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.945 1.065 -9.306 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.867 0.041 -10.760 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.501 -0.625 -9.235 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.329 0.732 -7.446 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.778 -0.980 -7.253 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.082 -0.534 -7.554 1.00 0.00 H new ATOM 350 N ILE A 25 -4.646 -0.799 -11.820 1.00 0.00 N ATOM 351 CA ILE A 25 -4.214 -0.492 -13.173 1.00 0.00 C ATOM 352 C ILE A 25 -3.644 -1.755 -13.820 1.00 0.00 C ATOM 353 O ILE A 25 -4.220 -2.284 -14.770 1.00 0.00 O ATOM 354 CB ILE A 25 -3.243 0.690 -13.170 1.00 0.00 C ATOM 355 CG1 ILE A 25 -3.918 1.954 -12.632 1.00 0.00 C ATOM 356 CG2 ILE A 25 -2.642 0.909 -14.560 1.00 0.00 C ATOM 357 CD1 ILE A 25 -3.425 2.281 -11.221 1.00 0.00 C ATOM 0 H ILE A 25 -4.481 -0.056 -11.141 1.00 0.00 H new ATOM 0 HA ILE A 25 -5.061 -0.176 -13.782 1.00 0.00 H new ATOM 0 HB ILE A 25 -2.420 0.453 -12.496 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.710 2.792 -13.297 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.999 1.816 -12.620 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.955 1.755 -14.530 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.102 0.014 -14.868 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.440 1.114 -15.273 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.920 3.183 -10.863 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.656 1.451 -10.553 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.347 2.442 -11.240 1.00 0.00 H new ATOM 369 N SER A 26 -2.519 -2.202 -13.281 1.00 0.00 N ATOM 370 CA SER A 26 -1.864 -3.393 -13.795 1.00 0.00 C ATOM 371 C SER A 26 -1.739 -4.440 -12.687 1.00 0.00 C ATOM 372 O SER A 26 -1.887 -5.635 -12.937 1.00 0.00 O ATOM 373 CB SER A 26 -0.486 -3.059 -14.369 1.00 0.00 C ATOM 374 OG SER A 26 -0.421 -3.293 -15.773 1.00 0.00 O ATOM 0 H SER A 26 -2.044 -1.761 -12.493 1.00 0.00 H new ATOM 0 HA SER A 26 -2.474 -3.799 -14.602 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.252 -2.014 -14.164 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.272 -3.660 -13.866 1.00 0.00 H new ATOM 0 HG SER A 26 0.474 -3.066 -16.101 1.00 0.00 H new ATOM 380 N GLY A 27 -1.468 -3.953 -11.484 1.00 0.00 N ATOM 381 CA GLY A 27 -1.321 -4.833 -10.337 1.00 0.00 C ATOM 382 C GLY A 27 -0.039 -4.516 -9.564 1.00 0.00 C ATOM 383 O GLY A 27 0.774 -5.404 -9.313 1.00 0.00 O ATOM 0 H GLY A 27 -1.347 -2.961 -11.279 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.183 -4.725 -9.679 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.302 -5.871 -10.670 1.00 0.00 H new ATOM 387 N ALA A 28 0.100 -3.247 -9.207 1.00 0.00 N ATOM 388 CA ALA A 28 1.269 -2.802 -8.468 1.00 0.00 C ATOM 389 C ALA A 28 0.920 -2.705 -6.981 1.00 0.00 C ATOM 390 O ALA A 28 -0.251 -2.757 -6.610 1.00 0.00 O ATOM 391 CB ALA A 28 1.759 -1.471 -9.040 1.00 0.00 C ATOM 0 H ALA A 28 -0.577 -2.514 -9.416 1.00 0.00 H new ATOM 0 HA ALA A 28 2.083 -3.519 -8.570 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.636 -1.137 -8.485 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.021 -1.601 -10.090 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.969 -0.725 -8.953 1.00 0.00 H new ATOM 397 N SER A 29 1.959 -2.565 -6.170 1.00 0.00 N ATOM 398 CA SER A 29 1.777 -2.460 -4.733 1.00 0.00 C ATOM 399 C SER A 29 2.901 -1.620 -4.123 1.00 0.00 C ATOM 400 O SER A 29 4.041 -1.674 -4.583 1.00 0.00 O ATOM 401 CB SER A 29 1.734 -3.843 -4.080 1.00 0.00 C ATOM 402 OG SER A 29 2.967 -4.541 -4.227 1.00 0.00 O ATOM 0 H SER A 29 2.929 -2.522 -6.481 1.00 0.00 H new ATOM 0 HA SER A 29 0.822 -1.970 -4.545 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.502 -3.737 -3.020 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.930 -4.429 -4.525 1.00 0.00 H new ATOM 0 HG SER A 29 2.900 -5.418 -3.796 1.00 0.00 H new ATOM 408 N GLN A 30 2.541 -0.864 -3.097 1.00 0.00 N ATOM 409 CA GLN A 30 3.506 -0.014 -2.419 1.00 0.00 C ATOM 410 C GLN A 30 2.976 0.399 -1.044 1.00 0.00 C ATOM 411 O GLN A 30 1.766 0.490 -0.843 1.00 0.00 O ATOM 412 CB GLN A 30 3.845 1.214 -3.267 1.00 0.00 C ATOM 413 CG GLN A 30 4.360 2.359 -2.392 1.00 0.00 C ATOM 414 CD GLN A 30 5.036 3.437 -3.242 1.00 0.00 C ATOM 415 OE1 GLN A 30 4.674 4.678 -2.929 1.00 0.00 O flip ATOM 416 NE2 GLN A 30 5.834 3.160 -4.122 1.00 0.00 N flip ATOM 0 H GLN A 30 1.595 -0.822 -2.718 1.00 0.00 H new ATOM 0 HA GLN A 30 4.425 -0.582 -2.277 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.599 0.951 -4.009 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.960 1.539 -3.813 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.532 2.797 -1.835 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.068 1.972 -1.659 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.067 2.185 -4.310 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.268 3.903 -4.669 1.00 0.00 H new ATOM 425 N TRP A 31 3.909 0.637 -0.133 1.00 0.00 N ATOM 426 CA TRP A 31 3.551 1.037 1.217 1.00 0.00 C ATOM 427 C TRP A 31 3.230 2.533 1.197 1.00 0.00 C ATOM 428 O TRP A 31 2.158 2.947 1.636 1.00 0.00 O ATOM 429 CB TRP A 31 4.660 0.677 2.207 1.00 0.00 C ATOM 430 CG TRP A 31 5.149 -0.769 2.096 1.00 0.00 C ATOM 431 CD1 TRP A 31 6.346 -1.205 1.681 1.00 0.00 C ATOM 432 CD2 TRP A 31 4.399 -1.957 2.424 1.00 0.00 C ATOM 433 NE1 TRP A 31 6.421 -2.583 1.717 1.00 0.00 N ATOM 434 CE2 TRP A 31 5.200 -3.055 2.183 1.00 0.00 C ATOM 435 CE3 TRP A 31 3.086 -2.100 2.908 1.00 0.00 C ATOM 436 CZ2 TRP A 31 4.779 -4.373 2.397 1.00 0.00 C ATOM 437 CZ3 TRP A 31 2.681 -3.424 3.117 1.00 0.00 C ATOM 438 CH2 TRP A 31 3.476 -4.540 2.879 1.00 0.00 C ATOM 0 H TRP A 31 4.912 0.560 -0.304 1.00 0.00 H new ATOM 0 HA TRP A 31 2.669 0.496 1.559 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.504 1.348 2.050 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.298 0.851 3.221 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.150 -0.560 1.359 1.00 0.00 H new ATOM 0 HE1 TRP A 31 7.225 -3.151 1.450 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.441 -1.256 3.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 5.425 -5.216 2.201 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 1.681 -3.590 3.489 1.00 0.00 H new ATOM 0 HH2 TRP A 31 3.089 -5.531 3.065 1.00 0.00 H new ATOM 449 N GLU A 32 4.178 3.302 0.683 1.00 0.00 N ATOM 450 CA GLU A 32 4.009 4.743 0.600 1.00 0.00 C ATOM 451 C GLU A 32 2.761 5.085 -0.217 1.00 0.00 C ATOM 452 O GLU A 32 2.176 4.214 -0.858 1.00 0.00 O ATOM 453 CB GLU A 32 5.252 5.408 0.006 1.00 0.00 C ATOM 454 CG GLU A 32 6.362 5.528 1.052 1.00 0.00 C ATOM 455 CD GLU A 32 7.743 5.502 0.392 1.00 0.00 C ATOM 456 OE1 GLU A 32 7.872 6.136 -0.677 1.00 0.00 O ATOM 457 OE2 GLU A 32 8.637 4.848 0.972 1.00 0.00 O ATOM 0 H GLU A 32 5.066 2.955 0.320 1.00 0.00 H new ATOM 0 HA GLU A 32 3.877 5.132 1.610 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.609 4.826 -0.844 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.994 6.398 -0.371 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.240 6.455 1.612 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.282 4.710 1.768 1.00 0.00 H new ATOM 464 N LYS A 33 2.390 6.356 -0.167 1.00 0.00 N ATOM 465 CA LYS A 33 1.223 6.824 -0.894 1.00 0.00 C ATOM 466 C LYS A 33 1.665 7.416 -2.234 1.00 0.00 C ATOM 467 O LYS A 33 2.545 8.274 -2.277 1.00 0.00 O ATOM 468 CB LYS A 33 0.408 7.792 -0.034 1.00 0.00 C ATOM 469 CG LYS A 33 -1.073 7.753 -0.418 1.00 0.00 C ATOM 470 CD LYS A 33 -1.856 8.852 0.304 1.00 0.00 C ATOM 471 CE LYS A 33 -2.222 8.420 1.725 1.00 0.00 C ATOM 472 NZ LYS A 33 -2.977 9.491 2.414 1.00 0.00 N ATOM 0 H LYS A 33 2.877 7.076 0.366 1.00 0.00 H new ATOM 0 HA LYS A 33 0.555 5.992 -1.117 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.521 7.533 1.019 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.792 8.805 -0.156 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.176 7.876 -1.496 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.492 6.778 -0.167 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.261 9.764 0.339 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.763 9.084 -0.254 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.820 7.509 1.692 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.316 8.187 2.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.218 9.182 3.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.394 10.351 2.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.850 9.694 1.887 1.00 0.00 H new ATOM 486 N PRO A 34 1.018 6.922 -3.323 1.00 0.00 N ATOM 487 CA PRO A 34 1.336 7.392 -4.660 1.00 0.00 C ATOM 488 C PRO A 34 0.753 8.786 -4.904 1.00 0.00 C ATOM 489 O PRO A 34 -0.265 9.149 -4.316 1.00 0.00 O ATOM 490 CB PRO A 34 0.764 6.338 -5.594 1.00 0.00 C ATOM 491 CG PRO A 34 -0.251 5.560 -4.773 1.00 0.00 C ATOM 492 CD PRO A 34 -0.030 5.905 -3.310 1.00 0.00 C ATOM 0 HA PRO A 34 2.408 7.509 -4.821 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.293 6.800 -6.462 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.549 5.681 -5.969 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.266 5.818 -5.077 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.132 4.489 -4.935 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -0.943 6.283 -2.850 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.276 5.029 -2.738 1.00 0.00 H new ATOM 500 N GLU A 35 1.423 9.529 -5.772 1.00 0.00 N ATOM 501 CA GLU A 35 0.985 10.875 -6.100 1.00 0.00 C ATOM 502 C GLU A 35 -0.353 10.831 -6.842 1.00 0.00 C ATOM 503 O GLU A 35 -0.411 11.099 -8.041 1.00 0.00 O ATOM 504 CB GLU A 35 2.044 11.611 -6.923 1.00 0.00 C ATOM 505 CG GLU A 35 1.903 13.127 -6.767 1.00 0.00 C ATOM 506 CD GLU A 35 3.045 13.699 -5.925 1.00 0.00 C ATOM 507 OE1 GLU A 35 4.170 13.768 -6.466 1.00 0.00 O ATOM 508 OE2 GLU A 35 2.767 14.055 -4.759 1.00 0.00 O ATOM 0 H GLU A 35 2.266 9.224 -6.258 1.00 0.00 H new ATOM 0 HA GLU A 35 0.846 11.428 -5.171 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.039 11.300 -6.604 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.947 11.339 -7.974 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.899 13.599 -7.750 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.948 13.361 -6.297 1.00 0.00 H new ATOM 515 N GLY A 36 -1.395 10.491 -6.097 1.00 0.00 N ATOM 516 CA GLY A 36 -2.728 10.408 -6.669 1.00 0.00 C ATOM 517 C GLY A 36 -3.774 10.137 -5.585 1.00 0.00 C ATOM 518 O GLY A 36 -4.737 10.889 -5.445 1.00 0.00 O ATOM 0 H GLY A 36 -1.343 10.270 -5.103 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.965 11.339 -7.184 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -2.759 9.614 -7.415 1.00 0.00 H new ATOM 522 N PHE A 37 -3.548 9.060 -4.847 1.00 0.00 N ATOM 523 CA PHE A 37 -4.459 8.680 -3.780 1.00 0.00 C ATOM 524 C PHE A 37 -4.865 9.898 -2.946 1.00 0.00 C ATOM 525 O PHE A 37 -4.250 10.958 -3.050 1.00 0.00 O ATOM 526 CB PHE A 37 -3.711 7.691 -2.885 1.00 0.00 C ATOM 527 CG PHE A 37 -4.614 6.657 -2.209 1.00 0.00 C ATOM 528 CD1 PHE A 37 -5.326 5.779 -2.964 1.00 0.00 C ATOM 529 CD2 PHE A 37 -4.705 6.618 -0.852 1.00 0.00 C ATOM 530 CE1 PHE A 37 -6.165 4.820 -2.336 1.00 0.00 C ATOM 531 CE2 PHE A 37 -5.544 5.659 -0.225 1.00 0.00 C ATOM 532 CZ PHE A 37 -6.256 4.780 -0.980 1.00 0.00 C ATOM 0 H PHE A 37 -2.748 8.439 -4.967 1.00 0.00 H new ATOM 0 HA PHE A 37 -5.364 8.243 -4.201 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -2.963 7.170 -3.483 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.174 8.247 -2.116 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.254 5.811 -4.041 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.140 7.316 -0.252 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.731 4.122 -2.936 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -5.617 5.628 0.852 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.893 4.050 -0.503 1.00 0.00 H new