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 154:sc= -0.981 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= -4.76! C(o=-7.8!,f=-4.8!) 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 150:sc= -0.242 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= -0.559 F(o=-2,f=-0.56) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -4.797 8.321 -10.913 1.00 0.00 N ATOM 60 CA GLY A 7 -4.267 7.095 -10.341 1.00 0.00 C ATOM 61 C GLY A 7 -5.393 6.200 -9.822 1.00 0.00 C ATOM 62 O GLY A 7 -6.474 6.685 -9.489 1.00 0.00 O ATOM 0 HA2 GLY A 7 -3.689 6.559 -11.094 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.584 7.335 -9.526 1.00 0.00 H new ATOM 66 N ARG A 8 -5.103 4.908 -9.769 1.00 0.00 N ATOM 67 CA ARG A 8 -6.078 3.940 -9.297 1.00 0.00 C ATOM 68 C ARG A 8 -5.448 3.020 -8.249 1.00 0.00 C ATOM 69 O ARG A 8 -4.714 2.094 -8.593 1.00 0.00 O ATOM 70 CB ARG A 8 -6.618 3.094 -10.451 1.00 0.00 C ATOM 71 CG ARG A 8 -6.422 3.805 -11.791 1.00 0.00 C ATOM 72 CD ARG A 8 -7.362 5.006 -11.917 1.00 0.00 C ATOM 73 NE ARG A 8 -7.949 5.048 -13.275 1.00 0.00 N ATOM 74 CZ ARG A 8 -8.777 6.010 -13.706 1.00 0.00 C ATOM 75 NH1 ARG A 8 -9.121 7.014 -12.888 1.00 0.00 N ATOM 76 NH2 ARG A 8 -9.262 5.967 -14.955 1.00 0.00 N ATOM 0 H ARG A 8 -4.206 4.509 -10.045 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.904 4.493 -8.850 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.109 2.130 -10.469 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.678 2.892 -10.294 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.388 4.137 -11.883 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.606 3.107 -12.608 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.154 4.938 -11.171 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.816 5.928 -11.719 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.708 4.298 -13.923 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.753 7.046 -11.937 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.751 7.746 -13.216 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.001 5.202 -15.577 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.892 6.699 -15.283 1.00 0.00 H new ATOM 90 N TRP A 9 -5.757 3.306 -6.993 1.00 0.00 N ATOM 91 CA TRP A 9 -5.230 2.516 -5.894 1.00 0.00 C ATOM 92 C TRP A 9 -6.367 2.270 -4.900 1.00 0.00 C ATOM 93 O TRP A 9 -7.437 2.865 -5.017 1.00 0.00 O ATOM 94 CB TRP A 9 -4.018 3.200 -5.258 1.00 0.00 C ATOM 95 CG TRP A 9 -2.912 3.558 -6.253 1.00 0.00 C ATOM 96 CD1 TRP A 9 -2.988 4.376 -7.312 1.00 0.00 C ATOM 97 CD2 TRP A 9 -1.553 3.073 -6.239 1.00 0.00 C ATOM 98 NE1 TRP A 9 -1.783 4.453 -7.979 1.00 0.00 N ATOM 99 CE2 TRP A 9 -0.882 3.636 -7.306 1.00 0.00 C ATOM 100 CE3 TRP A 9 -0.911 2.189 -5.355 1.00 0.00 C ATOM 101 CZ2 TRP A 9 0.465 3.377 -7.587 1.00 0.00 C ATOM 102 CZ3 TRP A 9 0.434 1.940 -5.650 1.00 0.00 C ATOM 103 CH2 TRP A 9 1.124 2.499 -6.719 1.00 0.00 C ATOM 0 H TRP A 9 -6.366 4.074 -6.712 1.00 0.00 H new ATOM 0 HA TRP A 9 -4.866 1.553 -6.252 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -4.349 4.109 -4.756 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.605 2.545 -4.491 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.881 4.908 -7.606 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.589 5.008 -8.813 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.416 1.737 -4.514 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.968 3.830 -8.428 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 0.974 1.266 -5.001 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.164 2.257 -6.879 1.00 0.00 H new ATOM 114 N VAL A 10 -6.097 1.393 -3.945 1.00 0.00 N ATOM 115 CA VAL A 10 -7.084 1.061 -2.932 1.00 0.00 C ATOM 116 C VAL A 10 -6.368 0.682 -1.634 1.00 0.00 C ATOM 117 O VAL A 10 -5.381 -0.051 -1.657 1.00 0.00 O ATOM 118 CB VAL A 10 -8.012 -0.041 -3.447 1.00 0.00 C ATOM 119 CG1 VAL A 10 -9.166 0.550 -4.260 1.00 0.00 C ATOM 120 CG2 VAL A 10 -7.236 -1.073 -4.268 1.00 0.00 C ATOM 0 H VAL A 10 -5.208 0.902 -3.851 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.715 1.923 -2.716 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.437 -0.552 -2.583 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.811 -0.254 -4.614 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.744 1.228 -3.632 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.767 1.098 -5.114 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -7.919 -1.845 -4.622 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.769 -0.582 -5.122 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.465 -1.528 -3.646 1.00 0.00 H new ATOM 130 N GLU A 11 -6.895 1.197 -0.533 1.00 0.00 N ATOM 131 CA GLU A 11 -6.319 0.922 0.772 1.00 0.00 C ATOM 132 C GLU A 11 -6.917 -0.359 1.356 1.00 0.00 C ATOM 133 O GLU A 11 -8.136 -0.493 1.450 1.00 0.00 O ATOM 134 CB GLU A 11 -6.522 2.104 1.722 1.00 0.00 C ATOM 135 CG GLU A 11 -5.799 1.871 3.050 1.00 0.00 C ATOM 136 CD GLU A 11 -5.621 3.184 3.815 1.00 0.00 C ATOM 137 OE1 GLU A 11 -6.567 4.000 3.770 1.00 0.00 O ATOM 138 OE2 GLU A 11 -4.542 3.343 4.426 1.00 0.00 O ATOM 0 H GLU A 11 -7.715 1.803 -0.518 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.246 0.777 0.650 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.150 3.017 1.257 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.587 2.250 1.904 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.366 1.166 3.658 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.825 1.420 2.863 1.00 0.00 H new ATOM 145 N GLY A 12 -6.031 -1.270 1.733 1.00 0.00 N ATOM 146 CA GLY A 12 -6.456 -2.536 2.306 1.00 0.00 C ATOM 147 C GLY A 12 -5.605 -2.900 3.524 1.00 0.00 C ATOM 148 O GLY A 12 -5.288 -2.040 4.344 1.00 0.00 O ATOM 0 H GLY A 12 -5.021 -1.156 1.653 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.505 -2.474 2.596 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.379 -3.323 1.556 1.00 0.00 H new ATOM 152 N ILE A 13 -5.259 -4.177 3.604 1.00 0.00 N ATOM 153 CA ILE A 13 -4.451 -4.665 4.708 1.00 0.00 C ATOM 154 C ILE A 13 -3.605 -5.848 4.231 1.00 0.00 C ATOM 155 O ILE A 13 -3.961 -6.520 3.263 1.00 0.00 O ATOM 156 CB ILE A 13 -5.332 -4.987 5.916 1.00 0.00 C ATOM 157 CG1 ILE A 13 -5.924 -3.711 6.519 1.00 0.00 C ATOM 158 CG2 ILE A 13 -4.563 -5.808 6.953 1.00 0.00 C ATOM 159 CD1 ILE A 13 -4.821 -2.793 7.050 1.00 0.00 C ATOM 0 H ILE A 13 -5.524 -4.888 2.922 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.759 -3.892 5.044 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.167 -5.600 5.576 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.508 -3.185 5.764 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.608 -3.970 7.328 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.213 -6.023 7.801 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.232 -6.744 6.503 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.696 -5.243 7.294 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.268 -1.894 7.473 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.254 -3.314 7.822 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.153 -2.517 6.234 1.00 0.00 H new ATOM 171 N THR A 14 -2.503 -6.067 4.932 1.00 0.00 N ATOM 172 CA THR A 14 -1.604 -7.157 4.592 1.00 0.00 C ATOM 173 C THR A 14 -1.729 -8.289 5.614 1.00 0.00 C ATOM 174 O THR A 14 -2.659 -8.304 6.419 1.00 0.00 O ATOM 175 CB THR A 14 -0.188 -6.588 4.487 1.00 0.00 C ATOM 176 OG1 THR A 14 0.168 -6.290 5.834 1.00 0.00 O ATOM 177 CG2 THR A 14 -0.155 -5.229 3.784 1.00 0.00 C ATOM 0 H THR A 14 -2.212 -5.508 5.734 1.00 0.00 H new ATOM 0 HA THR A 14 -1.864 -7.598 3.630 1.00 0.00 H new ATOM 0 HB THR A 14 0.447 -7.292 3.949 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.143 -6.321 5.929 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.873 -4.869 3.736 1.00 0.00 H new ATOM 0 HG22 THR A 14 -0.551 -5.332 2.774 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.763 -4.516 4.341 1.00 0.00 H new ATOM 185 N SER A 15 -0.779 -9.211 5.547 1.00 0.00 N ATOM 186 CA SER A 15 -0.771 -10.344 6.456 1.00 0.00 C ATOM 187 C SER A 15 -0.957 -9.862 7.896 1.00 0.00 C ATOM 188 O SER A 15 -2.069 -9.875 8.421 1.00 0.00 O ATOM 189 CB SER A 15 0.527 -11.144 6.328 1.00 0.00 C ATOM 190 OG SER A 15 0.300 -12.448 5.799 1.00 0.00 O ATOM 0 H SER A 15 -0.010 -9.196 4.877 1.00 0.00 H new ATOM 0 HA SER A 15 -1.599 -11.001 6.190 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.222 -10.607 5.683 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.000 -11.227 7.307 1.00 0.00 H new ATOM 0 HG SER A 15 1.153 -12.926 5.731 1.00 0.00 H new ATOM 196 N GLU A 16 0.150 -9.446 8.494 1.00 0.00 N ATOM 197 CA GLU A 16 0.123 -8.960 9.863 1.00 0.00 C ATOM 198 C GLU A 16 -1.107 -8.079 10.090 1.00 0.00 C ATOM 199 O GLU A 16 -1.938 -8.375 10.947 1.00 0.00 O ATOM 200 CB GLU A 16 1.409 -8.203 10.202 1.00 0.00 C ATOM 201 CG GLU A 16 1.737 -8.319 11.692 1.00 0.00 C ATOM 202 CD GLU A 16 2.811 -9.381 11.936 1.00 0.00 C ATOM 203 OE1 GLU A 16 3.720 -9.476 11.082 1.00 0.00 O ATOM 204 OE2 GLU A 16 2.699 -10.074 12.970 1.00 0.00 O ATOM 0 H GLU A 16 1.071 -9.436 8.056 1.00 0.00 H new ATOM 0 HA GLU A 16 0.059 -9.819 10.531 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.235 -8.600 9.612 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.299 -7.153 9.931 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.081 -7.356 12.068 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.835 -8.575 12.248 1.00 0.00 H new ATOM 211 N GLY A 17 -1.185 -7.013 9.306 1.00 0.00 N ATOM 212 CA GLY A 17 -2.300 -6.087 9.410 1.00 0.00 C ATOM 213 C GLY A 17 -1.853 -4.655 9.111 1.00 0.00 C ATOM 214 O GLY A 17 -2.232 -3.722 9.817 1.00 0.00 O ATOM 0 H GLY A 17 -0.494 -6.770 8.596 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.086 -6.379 8.714 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.727 -6.137 10.412 1.00 0.00 H new ATOM 218 N TYR A 18 -1.052 -4.526 8.063 1.00 0.00 N ATOM 219 CA TYR A 18 -0.549 -3.223 7.661 1.00 0.00 C ATOM 220 C TYR A 18 -1.393 -2.635 6.528 1.00 0.00 C ATOM 221 O TYR A 18 -1.728 -3.334 5.573 1.00 0.00 O ATOM 222 CB TYR A 18 0.874 -3.459 7.153 1.00 0.00 C ATOM 223 CG TYR A 18 1.897 -3.712 8.262 1.00 0.00 C ATOM 224 CD1 TYR A 18 2.516 -2.648 8.885 1.00 0.00 C ATOM 225 CD2 TYR A 18 2.201 -5.005 8.638 1.00 0.00 C ATOM 226 CE1 TYR A 18 3.479 -2.887 9.929 1.00 0.00 C ATOM 227 CE2 TYR A 18 3.164 -5.243 9.682 1.00 0.00 C ATOM 228 CZ TYR A 18 3.756 -4.173 10.276 1.00 0.00 C ATOM 229 OH TYR A 18 4.665 -4.398 11.261 1.00 0.00 O ATOM 0 H TYR A 18 -0.739 -5.302 7.480 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.584 -2.524 8.496 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.870 -4.313 6.475 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.190 -2.592 6.572 1.00 0.00 H new ATOM 0 HD1 TYR A 18 2.279 -1.637 8.590 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.717 -5.838 8.149 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.970 -2.063 10.426 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.410 -6.249 9.986 1.00 0.00 H new ATOM 0 HH TYR A 18 4.761 -5.363 11.403 1.00 0.00 H new ATOM 239 N HIS A 19 -1.711 -1.357 6.672 1.00 0.00 N ATOM 240 CA HIS A 19 -2.508 -0.667 5.672 1.00 0.00 C ATOM 241 C HIS A 19 -1.649 -0.381 4.439 1.00 0.00 C ATOM 242 O HIS A 19 -0.842 0.548 4.442 1.00 0.00 O ATOM 243 CB HIS A 19 -3.143 0.595 6.259 1.00 0.00 C ATOM 244 CG HIS A 19 -3.940 0.353 7.518 1.00 0.00 C ATOM 245 ND1 HIS A 19 -3.825 -0.613 8.474 1.00 0.00 N flip ATOM 246 CD2 HIS A 19 -4.997 1.160 7.903 1.00 0.00 C flip ATOM 247 CE1 HIS A 19 -4.760 -0.407 9.393 1.00 0.00 C flip ATOM 248 NE2 HIS A 19 -5.488 0.691 9.041 1.00 0.00 N flip ATOM 0 H HIS A 19 -1.431 -0.781 7.466 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.334 -1.305 5.356 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.357 1.319 6.473 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.795 1.044 5.509 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.360 2.025 7.367 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -4.918 -1.010 10.275 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.273 1.083 9.562 1.00 0.00 H new ATOM 256 N TYR A 20 -1.852 -1.195 3.413 1.00 0.00 N ATOM 257 CA TYR A 20 -1.106 -1.041 2.176 1.00 0.00 C ATOM 258 C TYR A 20 -2.026 -0.613 1.031 1.00 0.00 C ATOM 259 O TYR A 20 -3.240 -0.799 1.102 1.00 0.00 O ATOM 260 CB TYR A 20 -0.525 -2.420 1.859 1.00 0.00 C ATOM 261 CG TYR A 20 -1.474 -3.331 1.077 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.531 -3.942 1.721 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.274 -3.540 -0.272 1.00 0.00 C ATOM 264 CE1 TYR A 20 -3.424 -4.799 0.985 1.00 0.00 C ATOM 265 CE2 TYR A 20 -2.167 -4.397 -1.008 1.00 0.00 C ATOM 266 CZ TYR A 20 -3.198 -4.984 -0.343 1.00 0.00 C ATOM 267 OH TYR A 20 -4.042 -5.793 -1.038 1.00 0.00 O ATOM 0 H TYR A 20 -2.523 -1.963 3.413 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.335 -0.278 2.285 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.394 -2.293 1.287 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.253 -2.912 2.793 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.688 -3.777 2.777 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.448 -3.061 -0.776 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.254 -5.284 1.477 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.021 -4.570 -2.064 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.760 -5.832 -1.976 1.00 0.00 H new ATOM 277 N TYR A 21 -1.413 -0.047 0.002 1.00 0.00 N ATOM 278 CA TYR A 21 -2.162 0.409 -1.157 1.00 0.00 C ATOM 279 C TYR A 21 -1.819 -0.424 -2.394 1.00 0.00 C ATOM 280 O TYR A 21 -0.651 -0.551 -2.758 1.00 0.00 O ATOM 281 CB TYR A 21 -1.729 1.856 -1.396 1.00 0.00 C ATOM 282 CG TYR A 21 -1.813 2.744 -0.153 1.00 0.00 C ATOM 283 CD1 TYR A 21 -3.025 2.934 0.479 1.00 0.00 C ATOM 284 CD2 TYR A 21 -0.676 3.356 0.336 1.00 0.00 C ATOM 285 CE1 TYR A 21 -3.104 3.769 1.649 1.00 0.00 C ATOM 286 CE2 TYR A 21 -0.755 4.191 1.506 1.00 0.00 C ATOM 287 CZ TYR A 21 -1.965 4.357 2.105 1.00 0.00 C ATOM 288 OH TYR A 21 -2.039 5.146 3.210 1.00 0.00 O ATOM 0 H TYR A 21 -0.406 0.106 -0.054 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.234 0.317 -0.982 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.703 1.861 -1.765 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.352 2.286 -2.180 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.914 2.456 0.096 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.272 3.208 -0.159 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.046 3.925 2.153 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.127 4.675 1.899 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.149 5.498 3.421 1.00 0.00 H new ATOM 298 N TYR A 22 -2.859 -0.971 -3.006 1.00 0.00 N ATOM 299 CA TYR A 22 -2.683 -1.788 -4.195 1.00 0.00 C ATOM 300 C TYR A 22 -3.004 -0.991 -5.461 1.00 0.00 C ATOM 301 O TYR A 22 -3.569 0.099 -5.386 1.00 0.00 O ATOM 302 CB TYR A 22 -3.681 -2.941 -4.065 1.00 0.00 C ATOM 303 CG TYR A 22 -4.050 -3.597 -5.398 1.00 0.00 C ATOM 304 CD1 TYR A 22 -3.252 -4.595 -5.919 1.00 0.00 C ATOM 305 CD2 TYR A 22 -5.180 -3.191 -6.077 1.00 0.00 C ATOM 306 CE1 TYR A 22 -3.599 -5.213 -7.173 1.00 0.00 C ATOM 307 CE2 TYR A 22 -5.527 -3.808 -7.331 1.00 0.00 C ATOM 308 CZ TYR A 22 -4.720 -4.789 -7.817 1.00 0.00 C ATOM 309 OH TYR A 22 -5.048 -5.372 -9.001 1.00 0.00 O ATOM 0 H TYR A 22 -3.826 -0.865 -2.701 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.652 -2.134 -4.274 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.262 -3.698 -3.403 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.589 -2.570 -3.590 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.368 -4.913 -5.387 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.804 -2.410 -5.668 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.983 -5.995 -7.592 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.408 -3.499 -7.873 1.00 0.00 H new ATOM 0 HH TYR A 22 -6.021 -5.359 -9.113 1.00 0.00 H new ATOM 319 N ASP A 23 -2.630 -1.566 -6.594 1.00 0.00 N ATOM 320 CA ASP A 23 -2.871 -0.923 -7.875 1.00 0.00 C ATOM 321 C ASP A 23 -3.657 -1.875 -8.778 1.00 0.00 C ATOM 322 O ASP A 23 -3.259 -3.022 -8.975 1.00 0.00 O ATOM 323 CB ASP A 23 -1.554 -0.585 -8.577 1.00 0.00 C ATOM 324 CG ASP A 23 -1.213 0.906 -8.628 1.00 0.00 C ATOM 325 OD1 ASP A 23 -2.159 1.710 -8.478 1.00 0.00 O ATOM 326 OD2 ASP A 23 -0.015 1.208 -8.816 1.00 0.00 O ATOM 0 H ASP A 23 -2.162 -2.470 -6.652 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.429 -0.005 -7.692 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.744 -1.110 -8.071 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.594 -0.968 -9.597 1.00 0.00 H new ATOM 331 N LEU A 24 -4.761 -1.364 -9.303 1.00 0.00 N ATOM 332 CA LEU A 24 -5.608 -2.153 -10.181 1.00 0.00 C ATOM 333 C LEU A 24 -5.155 -1.958 -11.630 1.00 0.00 C ATOM 334 O LEU A 24 -5.324 -2.849 -12.462 1.00 0.00 O ATOM 335 CB LEU A 24 -7.082 -1.819 -9.948 1.00 0.00 C ATOM 336 CG LEU A 24 -7.375 -0.417 -9.411 1.00 0.00 C ATOM 337 CD1 LEU A 24 -8.771 0.050 -9.827 1.00 0.00 C ATOM 338 CD2 LEU A 24 -7.180 -0.358 -7.894 1.00 0.00 C ATOM 0 H LEU A 24 -5.089 -0.412 -9.137 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.507 -3.214 -9.954 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.616 -1.945 -10.890 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.493 -2.547 -9.249 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.659 0.274 -9.855 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.953 1.049 -9.432 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.838 0.072 -10.915 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.518 -0.638 -9.431 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.395 0.650 -7.538 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.856 -1.064 -7.413 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.150 -0.617 -7.649 1.00 0.00 H new ATOM 350 N ILE A 25 -4.589 -0.788 -11.887 1.00 0.00 N ATOM 351 CA ILE A 25 -4.112 -0.465 -13.221 1.00 0.00 C ATOM 352 C ILE A 25 -3.515 -1.720 -13.862 1.00 0.00 C ATOM 353 O ILE A 25 -4.060 -2.245 -14.831 1.00 0.00 O ATOM 354 CB ILE A 25 -3.144 0.719 -13.171 1.00 0.00 C ATOM 355 CG1 ILE A 25 -3.842 1.975 -12.643 1.00 0.00 C ATOM 356 CG2 ILE A 25 -2.495 0.955 -14.536 1.00 0.00 C ATOM 357 CD1 ILE A 25 -3.365 2.314 -11.230 1.00 0.00 C ATOM 0 H ILE A 25 -4.450 -0.052 -11.194 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.939 -0.145 -13.855 1.00 0.00 H new ATOM 0 HB ILE A 25 -2.343 0.477 -12.472 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.642 2.814 -13.309 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.921 1.821 -12.639 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.812 1.802 -14.472 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.942 0.064 -14.835 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.268 1.167 -15.275 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.876 3.210 -10.879 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.589 1.483 -10.561 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.290 2.491 -11.242 1.00 0.00 H new ATOM 369 N SER A 26 -2.403 -2.163 -13.295 1.00 0.00 N ATOM 370 CA SER A 26 -1.726 -3.346 -13.799 1.00 0.00 C ATOM 371 C SER A 26 -1.612 -4.396 -12.691 1.00 0.00 C ATOM 372 O SER A 26 -1.752 -5.591 -12.947 1.00 0.00 O ATOM 373 CB SER A 26 -0.340 -2.997 -14.345 1.00 0.00 C ATOM 374 OG SER A 26 -0.249 -3.218 -15.750 1.00 0.00 O ATOM 0 H SER A 26 -1.954 -1.724 -12.491 1.00 0.00 H new ATOM 0 HA SER A 26 -2.317 -3.755 -14.619 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.117 -1.953 -14.127 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.413 -3.597 -13.834 1.00 0.00 H new ATOM 0 HG SER A 26 0.650 -2.982 -16.061 1.00 0.00 H new ATOM 380 N GLY A 27 -1.358 -3.911 -11.485 1.00 0.00 N ATOM 381 CA GLY A 27 -1.223 -4.792 -10.337 1.00 0.00 C ATOM 382 C GLY A 27 0.065 -4.495 -9.566 1.00 0.00 C ATOM 383 O GLY A 27 0.872 -5.392 -9.329 1.00 0.00 O ATOM 0 H GLY A 27 -1.242 -2.919 -11.277 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.082 -4.670 -9.677 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.221 -5.830 -10.669 1.00 0.00 H new ATOM 387 N ALA A 28 0.216 -3.232 -9.195 1.00 0.00 N ATOM 388 CA ALA A 28 1.391 -2.805 -8.455 1.00 0.00 C ATOM 389 C ALA A 28 1.039 -2.687 -6.971 1.00 0.00 C ATOM 390 O ALA A 28 -0.133 -2.740 -6.601 1.00 0.00 O ATOM 391 CB ALA A 28 1.911 -1.489 -9.038 1.00 0.00 C ATOM 0 H ALA A 28 -0.456 -2.491 -9.393 1.00 0.00 H new ATOM 0 HA ALA A 28 2.190 -3.540 -8.546 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.793 -1.168 -8.483 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.175 -1.634 -10.086 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.137 -0.726 -8.961 1.00 0.00 H new ATOM 397 N SER A 29 2.076 -2.529 -6.161 1.00 0.00 N ATOM 398 CA SER A 29 1.890 -2.402 -4.725 1.00 0.00 C ATOM 399 C SER A 29 3.002 -1.537 -4.128 1.00 0.00 C ATOM 400 O SER A 29 4.119 -1.514 -4.642 1.00 0.00 O ATOM 401 CB SER A 29 1.866 -3.775 -4.050 1.00 0.00 C ATOM 402 OG SER A 29 3.166 -4.351 -3.962 1.00 0.00 O ATOM 0 H SER A 29 3.047 -2.486 -6.471 1.00 0.00 H new ATOM 0 HA SER A 29 0.928 -1.921 -4.545 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.444 -3.679 -3.050 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.211 -4.443 -4.610 1.00 0.00 H new ATOM 0 HG SER A 29 3.107 -5.226 -3.524 1.00 0.00 H new ATOM 408 N GLN A 30 2.658 -0.848 -3.050 1.00 0.00 N ATOM 409 CA GLN A 30 3.613 0.016 -2.378 1.00 0.00 C ATOM 410 C GLN A 30 3.115 0.367 -0.974 1.00 0.00 C ATOM 411 O GLN A 30 1.910 0.423 -0.735 1.00 0.00 O ATOM 412 CB GLN A 30 3.880 1.281 -3.197 1.00 0.00 C ATOM 413 CG GLN A 30 4.419 2.405 -2.310 1.00 0.00 C ATOM 414 CD GLN A 30 5.065 3.507 -3.153 1.00 0.00 C ATOM 415 OE1 GLN A 30 4.752 4.739 -2.763 1.00 0.00 O flip ATOM 416 NE2 GLN A 30 5.798 3.254 -4.094 1.00 0.00 N flip ATOM 0 H GLN A 30 1.731 -0.871 -2.625 1.00 0.00 H new ATOM 0 HA GLN A 30 4.556 -0.522 -2.284 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.597 1.062 -3.988 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.959 1.605 -3.682 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.607 2.825 -1.716 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.151 2.002 -1.610 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.997 2.284 -4.339 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.213 4.012 -4.636 1.00 0.00 H new ATOM 425 N TRP A 31 4.068 0.593 -0.082 1.00 0.00 N ATOM 426 CA TRP A 31 3.742 0.936 1.291 1.00 0.00 C ATOM 427 C TRP A 31 3.375 2.421 1.333 1.00 0.00 C ATOM 428 O TRP A 31 2.316 2.788 1.840 1.00 0.00 O ATOM 429 CB TRP A 31 4.892 0.578 2.234 1.00 0.00 C ATOM 430 CG TRP A 31 5.447 -0.833 2.031 1.00 0.00 C ATOM 431 CD1 TRP A 31 6.704 -1.190 1.734 1.00 0.00 C ATOM 432 CD2 TRP A 31 4.708 -2.069 2.122 1.00 0.00 C ATOM 433 NE1 TRP A 31 6.829 -2.560 1.627 1.00 0.00 N ATOM 434 CE2 TRP A 31 5.577 -3.112 1.871 1.00 0.00 C ATOM 435 CE3 TRP A 31 3.351 -2.299 2.406 1.00 0.00 C ATOM 436 CZ2 TRP A 31 5.184 -4.456 1.879 1.00 0.00 C ATOM 437 CZ3 TRP A 31 2.974 -3.647 2.411 1.00 0.00 C ATOM 438 CH2 TRP A 31 3.836 -4.709 2.160 1.00 0.00 C ATOM 0 H TRP A 31 5.067 0.545 -0.284 1.00 0.00 H new ATOM 0 HA TRP A 31 2.888 0.356 1.641 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.699 1.298 2.096 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.548 0.678 3.264 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.517 -0.493 1.596 1.00 0.00 H new ATOM 0 HE1 TRP A 31 7.683 -3.073 1.409 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.654 -1.499 2.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 5.883 -5.254 1.679 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 1.941 -3.879 2.625 1.00 0.00 H new ATOM 0 HH2 TRP A 31 3.467 -5.724 2.182 1.00 0.00 H new ATOM 449 N GLU A 32 4.271 3.234 0.794 1.00 0.00 N ATOM 450 CA GLU A 32 4.054 4.671 0.763 1.00 0.00 C ATOM 451 C GLU A 32 2.783 5.000 -0.023 1.00 0.00 C ATOM 452 O GLU A 32 2.201 4.125 -0.662 1.00 0.00 O ATOM 453 CB GLU A 32 5.266 5.395 0.174 1.00 0.00 C ATOM 454 CG GLU A 32 6.055 6.121 1.265 1.00 0.00 C ATOM 455 CD GLU A 32 6.880 7.268 0.676 1.00 0.00 C ATOM 456 OE1 GLU A 32 6.248 8.252 0.235 1.00 0.00 O ATOM 457 OE2 GLU A 32 8.122 7.133 0.679 1.00 0.00 O ATOM 0 H GLU A 32 5.149 2.926 0.375 1.00 0.00 H new ATOM 0 HA GLU A 32 3.924 5.021 1.787 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.913 4.677 -0.331 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.936 6.111 -0.579 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.368 6.511 2.016 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.715 5.416 1.771 1.00 0.00 H new ATOM 464 N LYS A 33 2.391 6.263 0.051 1.00 0.00 N ATOM 465 CA LYS A 33 1.199 6.718 -0.646 1.00 0.00 C ATOM 466 C LYS A 33 1.596 7.276 -2.014 1.00 0.00 C ATOM 467 O LYS A 33 2.490 8.115 -2.111 1.00 0.00 O ATOM 468 CB LYS A 33 0.418 7.709 0.219 1.00 0.00 C ATOM 469 CG LYS A 33 -1.053 7.758 -0.196 1.00 0.00 C ATOM 470 CD LYS A 33 -1.769 8.941 0.460 1.00 0.00 C ATOM 471 CE LYS A 33 -2.027 8.672 1.943 1.00 0.00 C ATOM 472 NZ LYS A 33 -3.099 9.556 2.452 1.00 0.00 N ATOM 0 H LYS A 33 2.877 6.986 0.582 1.00 0.00 H new ATOM 0 HA LYS A 33 0.521 5.884 -0.826 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.494 7.421 1.267 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.858 8.702 0.128 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.126 7.840 -1.280 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.546 6.828 0.087 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.166 9.842 0.350 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.715 9.126 -0.049 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.310 7.629 2.086 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.112 8.835 2.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.261 9.360 3.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.815 10.549 2.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.975 9.381 1.920 1.00 0.00 H new ATOM 486 N PRO A 34 0.893 6.775 -3.065 1.00 0.00 N ATOM 487 CA PRO A 34 1.162 7.214 -4.424 1.00 0.00 C ATOM 488 C PRO A 34 0.597 8.615 -4.669 1.00 0.00 C ATOM 489 O PRO A 34 -0.463 8.960 -4.151 1.00 0.00 O ATOM 490 CB PRO A 34 0.531 6.155 -5.312 1.00 0.00 C ATOM 491 CG PRO A 34 -0.464 5.413 -4.434 1.00 0.00 C ATOM 492 CD PRO A 34 -0.173 5.780 -2.988 1.00 0.00 C ATOM 0 HA PRO A 34 2.228 7.306 -4.633 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.033 6.610 -6.168 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.286 5.475 -5.706 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.485 5.686 -4.699 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.374 4.337 -4.580 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.058 6.185 -2.497 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.140 4.908 -2.414 1.00 0.00 H new ATOM 500 N GLU A 35 1.332 9.384 -5.460 1.00 0.00 N ATOM 501 CA GLU A 35 0.917 10.739 -5.780 1.00 0.00 C ATOM 502 C GLU A 35 -0.435 10.725 -6.496 1.00 0.00 C ATOM 503 O GLU A 35 -0.495 10.570 -7.715 1.00 0.00 O ATOM 504 CB GLU A 35 1.977 11.452 -6.623 1.00 0.00 C ATOM 505 CG GLU A 35 2.098 10.811 -8.007 1.00 0.00 C ATOM 506 CD GLU A 35 3.541 10.869 -8.514 1.00 0.00 C ATOM 507 OE1 GLU A 35 4.349 10.055 -8.019 1.00 0.00 O ATOM 508 OE2 GLU A 35 3.802 11.727 -9.384 1.00 0.00 O ATOM 0 H GLU A 35 2.211 9.094 -5.888 1.00 0.00 H new ATOM 0 HA GLU A 35 0.807 11.294 -4.849 1.00 0.00 H new ATOM 0 HB2 GLU A 35 1.716 12.505 -6.727 1.00 0.00 H new ATOM 0 HB3 GLU A 35 2.940 11.411 -6.114 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.766 9.774 -7.962 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.441 11.325 -8.709 1.00 0.00 H new ATOM 515 N GLY A 36 -1.488 10.890 -5.708 1.00 0.00 N ATOM 516 CA GLY A 36 -2.835 10.898 -6.251 1.00 0.00 C ATOM 517 C GLY A 36 -3.847 10.407 -5.215 1.00 0.00 C ATOM 518 O GLY A 36 -4.856 11.065 -4.966 1.00 0.00 O ATOM 0 H GLY A 36 -1.435 11.019 -4.698 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.096 11.907 -6.570 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -2.878 10.263 -7.136 1.00 0.00 H new ATOM 522 N PHE A 37 -3.543 9.253 -4.638 1.00 0.00 N ATOM 523 CA PHE A 37 -4.414 8.666 -3.634 1.00 0.00 C ATOM 524 C PHE A 37 -5.018 9.745 -2.733 1.00 0.00 C ATOM 525 O PHE A 37 -4.448 10.826 -2.584 1.00 0.00 O ATOM 526 CB PHE A 37 -3.550 7.733 -2.783 1.00 0.00 C ATOM 527 CG PHE A 37 -4.314 6.553 -2.181 1.00 0.00 C ATOM 528 CD1 PHE A 37 -5.022 5.718 -2.990 1.00 0.00 C ATOM 529 CD2 PHE A 37 -4.287 6.337 -0.839 1.00 0.00 C ATOM 530 CE1 PHE A 37 -5.731 4.622 -2.432 1.00 0.00 C ATOM 531 CE2 PHE A 37 -4.997 5.241 -0.281 1.00 0.00 C ATOM 532 CZ PHE A 37 -5.704 4.407 -1.089 1.00 0.00 C ATOM 0 H PHE A 37 -2.706 8.709 -4.847 1.00 0.00 H new ATOM 0 HA PHE A 37 -5.233 8.134 -4.118 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -2.735 7.350 -3.397 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.098 8.309 -1.976 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.044 5.889 -4.056 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -3.725 6.999 -0.197 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.292 3.959 -3.074 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.975 5.070 0.785 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.244 3.574 -0.665 1.00 0.00 H new