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 150:sc= -1.08 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= -4.67! C(o=-7.8!,f=-4.7!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 38:sc= -1.04 USER MOD Single : A 22 TYR OH : rot 150:sc= -0.217 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= -0.101 F(o=-1.7,f=-0.1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -5.222 8.188 -11.131 1.00 0.00 N ATOM 60 CA GLY A 7 -4.628 7.009 -10.524 1.00 0.00 C ATOM 61 C GLY A 7 -5.706 6.070 -9.980 1.00 0.00 C ATOM 62 O GLY A 7 -6.813 6.506 -9.667 1.00 0.00 O ATOM 0 HA2 GLY A 7 -4.021 6.483 -11.261 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.960 7.309 -9.716 1.00 0.00 H new ATOM 66 N ARG A 8 -5.345 4.799 -9.885 1.00 0.00 N ATOM 67 CA ARG A 8 -6.268 3.795 -9.384 1.00 0.00 C ATOM 68 C ARG A 8 -5.583 2.924 -8.329 1.00 0.00 C ATOM 69 O ARG A 8 -4.814 2.025 -8.665 1.00 0.00 O ATOM 70 CB ARG A 8 -6.780 2.903 -10.517 1.00 0.00 C ATOM 71 CG ARG A 8 -6.652 3.607 -11.869 1.00 0.00 C ATOM 72 CD ARG A 8 -7.645 4.767 -11.980 1.00 0.00 C ATOM 73 NE ARG A 8 -8.360 4.699 -13.273 1.00 0.00 N ATOM 74 CZ ARG A 8 -9.460 5.408 -13.561 1.00 0.00 C ATOM 75 NH1 ARG A 8 -9.978 6.242 -12.650 1.00 0.00 N ATOM 76 NH2 ARG A 8 -10.043 5.282 -14.762 1.00 0.00 N ATOM 0 H ARG A 8 -4.426 4.441 -10.146 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.114 4.316 -8.937 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.216 1.970 -10.534 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.823 2.642 -10.336 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.636 3.981 -11.994 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.830 2.893 -12.673 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.359 4.725 -11.158 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.118 5.717 -11.896 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.993 4.073 -13.990 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.535 6.338 -11.736 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.815 6.781 -12.870 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.649 4.647 -15.456 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.880 5.822 -14.982 1.00 0.00 H new ATOM 90 N TRP A 9 -5.888 3.221 -7.074 1.00 0.00 N ATOM 91 CA TRP A 9 -5.311 2.477 -5.967 1.00 0.00 C ATOM 92 C TRP A 9 -6.421 2.207 -4.950 1.00 0.00 C ATOM 93 O TRP A 9 -7.520 2.748 -5.066 1.00 0.00 O ATOM 94 CB TRP A 9 -4.118 3.223 -5.367 1.00 0.00 C ATOM 95 CG TRP A 9 -3.048 3.611 -6.389 1.00 0.00 C ATOM 96 CD1 TRP A 9 -3.180 4.408 -7.458 1.00 0.00 C ATOM 97 CD2 TRP A 9 -1.669 3.185 -6.394 1.00 0.00 C ATOM 98 NE1 TRP A 9 -1.991 4.526 -8.150 1.00 0.00 N ATOM 99 CE2 TRP A 9 -1.044 3.758 -7.482 1.00 0.00 C ATOM 100 CE3 TRP A 9 -0.974 2.343 -5.509 1.00 0.00 C ATOM 101 CZ2 TRP A 9 0.307 3.552 -7.787 1.00 0.00 C ATOM 102 CZ3 TRP A 9 0.375 2.146 -5.827 1.00 0.00 C ATOM 103 CH2 TRP A 9 1.020 2.716 -6.919 1.00 0.00 C ATOM 0 H TRP A 9 -6.527 3.967 -6.799 1.00 0.00 H new ATOM 0 HA TRP A 9 -4.913 1.522 -6.310 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -4.478 4.125 -4.873 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.662 2.599 -4.598 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -4.100 4.896 -7.742 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.836 5.075 -8.995 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.444 1.884 -4.651 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.774 4.013 -8.645 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 0.955 1.506 -5.179 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.066 2.515 -7.097 1.00 0.00 H new ATOM 114 N VAL A 10 -6.096 1.370 -3.975 1.00 0.00 N ATOM 115 CA VAL A 10 -7.052 1.022 -2.938 1.00 0.00 C ATOM 116 C VAL A 10 -6.301 0.703 -1.644 1.00 0.00 C ATOM 117 O VAL A 10 -5.264 0.042 -1.671 1.00 0.00 O ATOM 118 CB VAL A 10 -7.942 -0.129 -3.411 1.00 0.00 C ATOM 119 CG1 VAL A 10 -9.110 0.391 -4.252 1.00 0.00 C ATOM 120 CG2 VAL A 10 -7.129 -1.168 -4.186 1.00 0.00 C ATOM 0 H VAL A 10 -5.184 0.923 -3.882 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.714 1.863 -2.731 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.355 -0.617 -2.528 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.727 -0.447 -4.576 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.712 1.075 -3.655 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.724 0.916 -5.126 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -7.785 -1.975 -4.511 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.674 -0.698 -5.058 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.348 -1.572 -3.543 1.00 0.00 H new ATOM 130 N GLU A 11 -6.853 1.188 -0.541 1.00 0.00 N ATOM 131 CA GLU A 11 -6.248 0.963 0.760 1.00 0.00 C ATOM 132 C GLU A 11 -6.844 -0.286 1.414 1.00 0.00 C ATOM 133 O GLU A 11 -8.058 -0.480 1.399 1.00 0.00 O ATOM 134 CB GLU A 11 -6.417 2.187 1.662 1.00 0.00 C ATOM 135 CG GLU A 11 -5.753 1.962 3.022 1.00 0.00 C ATOM 136 CD GLU A 11 -5.713 3.258 3.835 1.00 0.00 C ATOM 137 OE1 GLU A 11 -6.675 4.044 3.695 1.00 0.00 O ATOM 138 OE2 GLU A 11 -4.723 3.432 4.577 1.00 0.00 O ATOM 0 H GLU A 11 -7.713 1.736 -0.522 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.179 0.801 0.619 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -5.980 3.061 1.180 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.477 2.397 1.801 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.299 1.198 3.575 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.740 1.588 2.878 1.00 0.00 H new ATOM 145 N GLY A 12 -5.960 -1.101 1.971 1.00 0.00 N ATOM 146 CA GLY A 12 -6.384 -2.326 2.629 1.00 0.00 C ATOM 147 C GLY A 12 -5.505 -2.628 3.844 1.00 0.00 C ATOM 148 O GLY A 12 -5.136 -1.720 4.589 1.00 0.00 O ATOM 0 H GLY A 12 -4.953 -0.938 1.980 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.424 -2.234 2.942 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.335 -3.157 1.925 1.00 0.00 H new ATOM 152 N ILE A 13 -5.195 -3.905 4.009 1.00 0.00 N ATOM 153 CA ILE A 13 -4.367 -4.338 5.122 1.00 0.00 C ATOM 154 C ILE A 13 -3.518 -5.533 4.685 1.00 0.00 C ATOM 155 O ILE A 13 -3.885 -6.255 3.760 1.00 0.00 O ATOM 156 CB ILE A 13 -5.229 -4.613 6.355 1.00 0.00 C ATOM 157 CG1 ILE A 13 -5.850 -3.321 6.890 1.00 0.00 C ATOM 158 CG2 ILE A 13 -4.428 -5.351 7.430 1.00 0.00 C ATOM 159 CD1 ILE A 13 -4.768 -2.340 7.347 1.00 0.00 C ATOM 0 H ILE A 13 -5.503 -4.655 3.390 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.677 -3.547 5.415 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.050 -5.266 6.059 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.461 -2.859 6.115 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.513 -3.550 7.724 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.064 -5.534 8.296 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.074 -6.302 7.032 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.574 -4.743 7.729 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.237 -1.430 7.723 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.174 -2.796 8.139 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.121 -2.094 6.505 1.00 0.00 H new ATOM 171 N THR A 14 -2.398 -5.705 5.373 1.00 0.00 N ATOM 172 CA THR A 14 -1.494 -6.800 5.068 1.00 0.00 C ATOM 173 C THR A 14 -1.519 -7.841 6.189 1.00 0.00 C ATOM 174 O THR A 14 -2.392 -7.805 7.055 1.00 0.00 O ATOM 175 CB THR A 14 -0.104 -6.211 4.817 1.00 0.00 C ATOM 176 OG1 THR A 14 0.268 -5.653 6.074 1.00 0.00 O ATOM 177 CG2 THR A 14 -0.141 -5.008 3.872 1.00 0.00 C ATOM 0 H THR A 14 -2.097 -5.104 6.140 1.00 0.00 H new ATOM 0 HA THR A 14 -1.806 -7.330 4.168 1.00 0.00 H new ATOM 0 HB THR A 14 0.547 -6.980 4.401 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.242 -5.689 6.173 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.870 -4.628 3.727 1.00 0.00 H new ATOM 0 HG22 THR A 14 -0.555 -5.313 2.911 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.765 -4.225 4.304 1.00 0.00 H new ATOM 185 N SER A 15 -0.550 -8.743 6.138 1.00 0.00 N ATOM 186 CA SER A 15 -0.450 -9.792 7.139 1.00 0.00 C ATOM 187 C SER A 15 -0.649 -9.202 8.536 1.00 0.00 C ATOM 188 O SER A 15 -1.772 -9.142 9.035 1.00 0.00 O ATOM 189 CB SER A 15 0.899 -10.509 7.052 1.00 0.00 C ATOM 190 OG SER A 15 0.809 -11.729 6.321 1.00 0.00 O ATOM 0 H SER A 15 0.173 -8.769 5.419 1.00 0.00 H new ATOM 0 HA SER A 15 -1.233 -10.525 6.946 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.628 -9.854 6.575 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.266 -10.715 8.058 1.00 0.00 H new ATOM 0 HG SER A 15 1.691 -12.156 6.287 1.00 0.00 H new ATOM 196 N GLU A 16 0.459 -8.781 9.129 1.00 0.00 N ATOM 197 CA GLU A 16 0.420 -8.197 10.460 1.00 0.00 C ATOM 198 C GLU A 16 -0.843 -7.352 10.632 1.00 0.00 C ATOM 199 O GLU A 16 -1.667 -7.630 11.502 1.00 0.00 O ATOM 200 CB GLU A 16 1.677 -7.368 10.731 1.00 0.00 C ATOM 201 CG GLU A 16 2.670 -8.145 11.598 1.00 0.00 C ATOM 202 CD GLU A 16 3.626 -8.969 10.732 1.00 0.00 C ATOM 203 OE1 GLU A 16 3.180 -10.031 10.248 1.00 0.00 O ATOM 204 OE2 GLU A 16 4.780 -8.516 10.574 1.00 0.00 O ATOM 0 H GLU A 16 1.389 -8.833 8.713 1.00 0.00 H new ATOM 0 HA GLU A 16 0.394 -9.006 11.190 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.148 -7.096 9.786 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.403 -6.438 11.230 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.240 -7.451 12.216 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.128 -8.804 12.276 1.00 0.00 H new ATOM 211 N GLY A 17 -0.956 -6.336 9.789 1.00 0.00 N ATOM 212 CA GLY A 17 -2.105 -5.447 9.837 1.00 0.00 C ATOM 213 C GLY A 17 -1.710 -4.019 9.454 1.00 0.00 C ATOM 214 O GLY A 17 -2.128 -3.061 10.103 1.00 0.00 O ATOM 0 H GLY A 17 -0.271 -6.108 9.069 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.878 -5.809 9.159 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.533 -5.453 10.840 1.00 0.00 H new ATOM 218 N TYR A 18 -0.910 -3.922 8.402 1.00 0.00 N ATOM 219 CA TYR A 18 -0.455 -2.628 7.926 1.00 0.00 C ATOM 220 C TYR A 18 -1.325 -2.132 6.769 1.00 0.00 C ATOM 221 O TYR A 18 -1.649 -2.895 5.860 1.00 0.00 O ATOM 222 CB TYR A 18 0.973 -2.843 7.419 1.00 0.00 C ATOM 223 CG TYR A 18 1.992 -3.118 8.526 1.00 0.00 C ATOM 224 CD1 TYR A 18 2.287 -2.137 9.451 1.00 0.00 C ATOM 225 CD2 TYR A 18 2.616 -4.347 8.601 1.00 0.00 C ATOM 226 CE1 TYR A 18 3.246 -2.396 10.494 1.00 0.00 C ATOM 227 CE2 TYR A 18 3.575 -4.605 9.643 1.00 0.00 C ATOM 228 CZ TYR A 18 3.843 -3.617 10.538 1.00 0.00 C ATOM 229 OH TYR A 18 4.748 -3.862 11.523 1.00 0.00 O ATOM 0 H TYR A 18 -0.566 -4.719 7.866 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.509 -1.886 8.723 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.977 -3.679 6.720 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.287 -1.960 6.862 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.799 -1.175 9.393 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.385 -5.115 7.878 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.486 -1.638 11.225 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.071 -5.562 9.712 1.00 0.00 H new ATOM 0 HH TYR A 18 5.092 -4.775 11.431 1.00 0.00 H new ATOM 239 N HIS A 19 -1.677 -0.857 6.840 1.00 0.00 N ATOM 240 CA HIS A 19 -2.504 -0.250 5.810 1.00 0.00 C ATOM 241 C HIS A 19 -1.664 -0.012 4.553 1.00 0.00 C ATOM 242 O HIS A 19 -0.906 0.954 4.482 1.00 0.00 O ATOM 243 CB HIS A 19 -3.169 1.026 6.329 1.00 0.00 C ATOM 244 CG HIS A 19 -3.950 0.835 7.607 1.00 0.00 C ATOM 245 ND1 HIS A 19 -3.791 -0.061 8.623 1.00 0.00 N flip ATOM 246 CD2 HIS A 19 -5.036 1.623 7.947 1.00 0.00 C flip ATOM 247 CE1 HIS A 19 -4.728 0.168 9.535 1.00 0.00 C flip ATOM 248 NE2 HIS A 19 -5.501 1.211 9.117 1.00 0.00 N flip ATOM 0 H HIS A 19 -1.405 -0.227 7.595 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.314 -0.928 5.541 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.402 1.782 6.494 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.838 1.413 5.561 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.436 2.435 7.359 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -4.857 -0.381 10.456 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.298 1.605 9.618 1.00 0.00 H new ATOM 256 N TYR A 20 -1.828 -0.910 3.592 1.00 0.00 N ATOM 257 CA TYR A 20 -1.095 -0.810 2.342 1.00 0.00 C ATOM 258 C TYR A 20 -2.021 -0.401 1.195 1.00 0.00 C ATOM 259 O TYR A 20 -3.242 -0.411 1.344 1.00 0.00 O ATOM 260 CB TYR A 20 -0.544 -2.210 2.063 1.00 0.00 C ATOM 261 CG TYR A 20 -1.533 -3.137 1.353 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.548 -3.740 2.067 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.409 -3.371 -0.002 1.00 0.00 C ATOM 264 CE1 TYR A 20 -3.478 -4.613 1.399 1.00 0.00 C ATOM 265 CE2 TYR A 20 -2.339 -4.244 -0.670 1.00 0.00 C ATOM 266 CZ TYR A 20 -3.328 -4.822 0.063 1.00 0.00 C ATOM 267 OH TYR A 20 -4.206 -5.646 -0.568 1.00 0.00 O ATOM 0 H TYR A 20 -2.458 -1.710 3.654 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.309 -0.059 2.417 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.356 -2.121 1.454 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.246 -2.667 3.007 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.645 -3.557 3.127 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.614 -2.899 -0.561 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.277 -5.091 1.946 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.253 -4.436 -1.729 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.978 -5.700 -1.519 1.00 0.00 H new ATOM 277 N TYR A 21 -1.405 -0.051 0.075 1.00 0.00 N ATOM 278 CA TYR A 21 -2.159 0.361 -1.097 1.00 0.00 C ATOM 279 C TYR A 21 -1.792 -0.493 -2.312 1.00 0.00 C ATOM 280 O TYR A 21 -0.614 -0.742 -2.568 1.00 0.00 O ATOM 281 CB TYR A 21 -1.758 1.812 -1.368 1.00 0.00 C ATOM 282 CG TYR A 21 -1.946 2.744 -0.169 1.00 0.00 C ATOM 283 CD1 TYR A 21 -3.196 2.900 0.394 1.00 0.00 C ATOM 284 CD2 TYR A 21 -0.865 3.429 0.349 1.00 0.00 C ATOM 285 CE1 TYR A 21 -3.373 3.777 1.523 1.00 0.00 C ATOM 286 CE2 TYR A 21 -1.042 4.306 1.477 1.00 0.00 C ATOM 287 CZ TYR A 21 -2.288 4.437 2.008 1.00 0.00 C ATOM 288 OH TYR A 21 -2.455 5.265 3.074 1.00 0.00 O ATOM 0 H TYR A 21 -0.392 -0.044 -0.046 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.229 0.249 -0.924 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.712 1.838 -1.675 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.345 2.190 -2.205 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.042 2.365 -0.012 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.113 3.307 -0.092 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.346 3.907 1.974 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.205 4.848 1.892 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.103 4.872 3.695 1.00 0.00 H new ATOM 298 N TYR A 22 -2.821 -0.917 -3.030 1.00 0.00 N ATOM 299 CA TYR A 22 -2.622 -1.737 -4.213 1.00 0.00 C ATOM 300 C TYR A 22 -3.016 -0.977 -5.480 1.00 0.00 C ATOM 301 O TYR A 22 -3.689 0.050 -5.408 1.00 0.00 O ATOM 302 CB TYR A 22 -3.546 -2.945 -4.049 1.00 0.00 C ATOM 303 CG TYR A 22 -3.924 -3.624 -5.367 1.00 0.00 C ATOM 304 CD1 TYR A 22 -3.124 -4.623 -5.883 1.00 0.00 C ATOM 305 CD2 TYR A 22 -5.064 -3.236 -6.041 1.00 0.00 C ATOM 306 CE1 TYR A 22 -3.479 -5.262 -7.124 1.00 0.00 C ATOM 307 CE2 TYR A 22 -5.419 -3.874 -7.282 1.00 0.00 C ATOM 308 CZ TYR A 22 -4.609 -4.856 -7.762 1.00 0.00 C ATOM 309 OH TYR A 22 -4.945 -5.459 -8.934 1.00 0.00 O ATOM 0 H TYR A 22 -3.796 -0.708 -2.815 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.574 -2.022 -4.310 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.060 -3.676 -3.402 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.457 -2.626 -3.542 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.231 -4.926 -5.356 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.690 -2.454 -5.638 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.862 -6.046 -7.538 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.308 -3.580 -7.820 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.920 -5.456 -9.036 1.00 0.00 H new ATOM 319 N ASP A 23 -2.581 -1.511 -6.612 1.00 0.00 N ATOM 320 CA ASP A 23 -2.880 -0.895 -7.894 1.00 0.00 C ATOM 321 C ASP A 23 -3.654 -1.888 -8.763 1.00 0.00 C ATOM 322 O ASP A 23 -3.228 -3.029 -8.938 1.00 0.00 O ATOM 323 CB ASP A 23 -1.597 -0.517 -8.636 1.00 0.00 C ATOM 324 CG ASP A 23 -1.312 0.984 -8.712 1.00 0.00 C ATOM 325 OD1 ASP A 23 -2.283 1.755 -8.551 1.00 0.00 O ATOM 326 OD2 ASP A 23 -0.130 1.328 -8.930 1.00 0.00 O ATOM 0 H ASP A 23 -2.024 -2.363 -6.668 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.467 0.005 -7.708 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.755 -1.007 -8.147 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.652 -0.913 -9.650 1.00 0.00 H new ATOM 331 N LEU A 24 -4.778 -1.419 -9.285 1.00 0.00 N ATOM 332 CA LEU A 24 -5.615 -2.251 -10.132 1.00 0.00 C ATOM 333 C LEU A 24 -5.191 -2.075 -11.591 1.00 0.00 C ATOM 334 O LEU A 24 -5.352 -2.985 -12.403 1.00 0.00 O ATOM 335 CB LEU A 24 -7.094 -1.954 -9.881 1.00 0.00 C ATOM 336 CG LEU A 24 -7.417 -0.554 -9.354 1.00 0.00 C ATOM 337 CD1 LEU A 24 -8.833 -0.132 -9.751 1.00 0.00 C ATOM 338 CD2 LEU A 24 -7.198 -0.473 -7.842 1.00 0.00 C ATOM 0 H LEU A 24 -5.129 -0.473 -9.137 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.479 -3.304 -9.885 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.638 -2.104 -10.814 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.475 -2.686 -9.169 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.728 0.152 -9.817 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.037 0.866 -9.364 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.919 -0.125 -10.838 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.553 -0.837 -9.335 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.435 0.532 -7.493 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.846 -1.193 -7.341 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.157 -0.701 -7.612 1.00 0.00 H new ATOM 350 N ILE A 25 -4.658 -0.897 -11.881 1.00 0.00 N ATOM 351 CA ILE A 25 -4.211 -0.590 -13.229 1.00 0.00 C ATOM 352 C ILE A 25 -3.588 -1.840 -13.853 1.00 0.00 C ATOM 353 O ILE A 25 -4.130 -2.399 -14.805 1.00 0.00 O ATOM 354 CB ILE A 25 -3.277 0.623 -13.220 1.00 0.00 C ATOM 355 CG1 ILE A 25 -4.006 1.872 -12.721 1.00 0.00 C ATOM 356 CG2 ILE A 25 -2.647 0.840 -14.597 1.00 0.00 C ATOM 357 CD1 ILE A 25 -3.493 2.291 -11.342 1.00 0.00 C ATOM 0 H ILE A 25 -4.526 -0.144 -11.206 1.00 0.00 H new ATOM 0 HA ILE A 25 -5.057 -0.308 -13.856 1.00 0.00 H new ATOM 0 HB ILE A 25 -2.464 0.423 -12.522 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.864 2.688 -13.429 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.077 1.677 -12.671 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.988 1.708 -14.563 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.071 -0.042 -14.877 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.432 1.009 -15.334 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.027 3.181 -11.010 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.659 1.482 -10.631 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.427 2.509 -11.401 1.00 0.00 H new ATOM 369 N SER A 26 -2.458 -2.243 -13.290 1.00 0.00 N ATOM 370 CA SER A 26 -1.755 -3.417 -13.779 1.00 0.00 C ATOM 371 C SER A 26 -1.606 -4.443 -12.655 1.00 0.00 C ATOM 372 O SER A 26 -1.714 -5.646 -12.888 1.00 0.00 O ATOM 373 CB SER A 26 -0.383 -3.043 -14.343 1.00 0.00 C ATOM 374 OG SER A 26 -0.285 -3.319 -15.737 1.00 0.00 O ATOM 0 H SER A 26 -2.012 -1.777 -12.500 1.00 0.00 H new ATOM 0 HA SER A 26 -2.341 -3.855 -14.587 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.196 -1.983 -14.169 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.391 -3.594 -13.809 1.00 0.00 H new ATOM 0 HG SER A 26 0.605 -3.065 -16.059 1.00 0.00 H new ATOM 380 N GLY A 27 -1.359 -3.931 -11.458 1.00 0.00 N ATOM 381 CA GLY A 27 -1.194 -4.788 -10.296 1.00 0.00 C ATOM 382 C GLY A 27 0.070 -4.417 -9.517 1.00 0.00 C ATOM 383 O GLY A 27 0.903 -5.276 -9.234 1.00 0.00 O ATOM 0 H GLY A 27 -1.269 -2.933 -11.268 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.065 -4.699 -9.647 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.138 -5.829 -10.613 1.00 0.00 H new ATOM 387 N ALA A 28 0.171 -3.136 -9.191 1.00 0.00 N ATOM 388 CA ALA A 28 1.318 -2.641 -8.450 1.00 0.00 C ATOM 389 C ALA A 28 0.954 -2.533 -6.968 1.00 0.00 C ATOM 390 O ALA A 28 -0.223 -2.531 -6.613 1.00 0.00 O ATOM 391 CB ALA A 28 1.768 -1.303 -9.039 1.00 0.00 C ATOM 0 H ALA A 28 -0.523 -2.427 -9.427 1.00 0.00 H new ATOM 0 HA ALA A 28 2.157 -3.332 -8.534 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.629 -0.932 -8.483 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.043 -1.440 -10.085 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.953 -0.582 -8.970 1.00 0.00 H new ATOM 397 N SER A 29 1.987 -2.445 -6.143 1.00 0.00 N ATOM 398 CA SER A 29 1.791 -2.336 -4.707 1.00 0.00 C ATOM 399 C SER A 29 2.954 -1.569 -4.076 1.00 0.00 C ATOM 400 O SER A 29 4.089 -1.664 -4.541 1.00 0.00 O ATOM 401 CB SER A 29 1.655 -3.718 -4.064 1.00 0.00 C ATOM 402 OG SER A 29 2.809 -4.524 -4.282 1.00 0.00 O ATOM 0 H SER A 29 2.962 -2.447 -6.441 1.00 0.00 H new ATOM 0 HA SER A 29 0.865 -1.789 -4.529 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.489 -3.605 -2.993 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.778 -4.222 -4.471 1.00 0.00 H new ATOM 0 HG SER A 29 2.684 -5.397 -3.855 1.00 0.00 H new ATOM 408 N GLN A 30 2.633 -0.827 -3.027 1.00 0.00 N ATOM 409 CA GLN A 30 3.637 -0.044 -2.328 1.00 0.00 C ATOM 410 C GLN A 30 3.154 0.303 -0.918 1.00 0.00 C ATOM 411 O GLN A 30 1.959 0.496 -0.698 1.00 0.00 O ATOM 412 CB GLN A 30 3.991 1.221 -3.113 1.00 0.00 C ATOM 413 CG GLN A 30 4.554 2.301 -2.187 1.00 0.00 C ATOM 414 CD GLN A 30 5.169 3.448 -2.993 1.00 0.00 C ATOM 415 OE1 GLN A 30 4.625 4.636 -2.744 1.00 0.00 O flip ATOM 416 NE2 GLN A 30 6.077 3.265 -3.787 1.00 0.00 N flip ATOM 0 H GLN A 30 1.691 -0.751 -2.644 1.00 0.00 H new ATOM 0 HA GLN A 30 4.543 -0.645 -2.243 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.722 0.982 -3.885 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.103 1.599 -3.621 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.760 2.686 -1.547 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.309 1.866 -1.532 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.448 2.326 -3.930 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.465 4.051 -4.308 1.00 0.00 H new ATOM 425 N TRP A 31 4.107 0.372 -0.001 1.00 0.00 N ATOM 426 CA TRP A 31 3.793 0.692 1.382 1.00 0.00 C ATOM 427 C TRP A 31 3.390 2.166 1.446 1.00 0.00 C ATOM 428 O TRP A 31 2.370 2.509 2.041 1.00 0.00 O ATOM 429 CB TRP A 31 4.966 0.352 2.303 1.00 0.00 C ATOM 430 CG TRP A 31 5.719 -0.921 1.909 1.00 0.00 C ATOM 431 CD1 TRP A 31 7.036 -1.074 1.716 1.00 0.00 C ATOM 432 CD2 TRP A 31 5.141 -2.221 1.665 1.00 0.00 C ATOM 433 NE1 TRP A 31 7.349 -2.372 1.368 1.00 0.00 N ATOM 434 CE2 TRP A 31 6.160 -3.092 1.336 1.00 0.00 C ATOM 435 CE3 TRP A 31 3.803 -2.647 1.722 1.00 0.00 C ATOM 436 CZ2 TRP A 31 5.947 -4.443 1.037 1.00 0.00 C ATOM 437 CZ3 TRP A 31 3.606 -4.000 1.420 1.00 0.00 C ATOM 438 CH2 TRP A 31 4.621 -4.889 1.087 1.00 0.00 C ATOM 0 H TRP A 31 5.097 0.212 -0.188 1.00 0.00 H new ATOM 0 HA TRP A 31 2.959 0.087 1.738 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.665 1.188 2.308 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.594 0.241 3.322 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.762 -0.281 1.820 1.00 0.00 H new ATOM 0 HE1 TRP A 31 8.281 -2.736 1.171 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.991 -1.983 1.979 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 6.761 -5.105 0.782 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 2.595 -4.379 1.448 1.00 0.00 H new ATOM 0 HH2 TRP A 31 4.388 -5.920 0.868 1.00 0.00 H new ATOM 449 N GLU A 32 4.212 2.999 0.824 1.00 0.00 N ATOM 450 CA GLU A 32 3.955 4.429 0.803 1.00 0.00 C ATOM 451 C GLU A 32 2.678 4.726 0.015 1.00 0.00 C ATOM 452 O GLU A 32 2.151 3.853 -0.674 1.00 0.00 O ATOM 453 CB GLU A 32 5.147 5.192 0.225 1.00 0.00 C ATOM 454 CG GLU A 32 5.839 6.028 1.303 1.00 0.00 C ATOM 455 CD GLU A 32 6.451 7.297 0.706 1.00 0.00 C ATOM 456 OE1 GLU A 32 7.220 7.151 -0.269 1.00 0.00 O ATOM 457 OE2 GLU A 32 6.136 8.384 1.237 1.00 0.00 O ATOM 0 H GLU A 32 5.057 2.711 0.331 1.00 0.00 H new ATOM 0 HA GLU A 32 3.813 4.769 1.829 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.859 4.488 -0.207 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.810 5.841 -0.583 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.120 6.296 2.077 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.618 5.436 1.783 1.00 0.00 H new ATOM 464 N LYS A 33 2.216 5.962 0.141 1.00 0.00 N ATOM 465 CA LYS A 33 1.011 6.385 -0.551 1.00 0.00 C ATOM 466 C LYS A 33 1.396 7.058 -1.871 1.00 0.00 C ATOM 467 O LYS A 33 2.367 7.811 -1.928 1.00 0.00 O ATOM 468 CB LYS A 33 0.151 7.264 0.359 1.00 0.00 C ATOM 469 CG LYS A 33 -1.184 7.603 -0.307 1.00 0.00 C ATOM 470 CD LYS A 33 -1.947 8.656 0.498 1.00 0.00 C ATOM 471 CE LYS A 33 -2.347 8.113 1.871 1.00 0.00 C ATOM 472 NZ LYS A 33 -1.891 9.026 2.943 1.00 0.00 N ATOM 0 H LYS A 33 2.655 6.684 0.712 1.00 0.00 H new ATOM 0 HA LYS A 33 0.392 5.523 -0.800 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.030 6.749 1.303 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.687 8.183 0.595 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.007 7.971 -1.318 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.789 6.701 -0.397 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.327 9.544 0.621 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.838 8.962 -0.050 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.430 7.996 1.921 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.912 7.124 2.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.171 8.642 3.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.856 9.117 2.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.326 9.961 2.810 1.00 0.00 H new ATOM 486 N PRO A 34 0.594 6.753 -2.926 1.00 0.00 N ATOM 487 CA PRO A 34 0.841 7.320 -4.241 1.00 0.00 C ATOM 488 C PRO A 34 0.413 8.788 -4.295 1.00 0.00 C ATOM 489 O PRO A 34 -0.512 9.194 -3.593 1.00 0.00 O ATOM 490 CB PRO A 34 0.061 6.438 -5.202 1.00 0.00 C ATOM 491 CG PRO A 34 -0.961 5.699 -4.353 1.00 0.00 C ATOM 492 CD PRO A 34 -0.564 5.865 -2.896 1.00 0.00 C ATOM 0 HA PRO A 34 1.899 7.332 -4.502 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -0.429 7.036 -5.971 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.722 5.739 -5.715 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.960 6.099 -4.524 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.990 4.643 -4.623 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.377 6.294 -2.311 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.316 4.906 -2.442 1.00 0.00 H new ATOM 500 N GLU A 35 1.106 9.542 -5.135 1.00 0.00 N ATOM 501 CA GLU A 35 0.809 10.956 -5.290 1.00 0.00 C ATOM 502 C GLU A 35 -0.701 11.193 -5.214 1.00 0.00 C ATOM 503 O GLU A 35 -1.214 11.625 -4.183 1.00 0.00 O ATOM 504 CB GLU A 35 1.384 11.497 -6.600 1.00 0.00 C ATOM 505 CG GLU A 35 1.119 12.998 -6.738 1.00 0.00 C ATOM 506 CD GLU A 35 1.579 13.513 -8.103 1.00 0.00 C ATOM 507 OE1 GLU A 35 0.858 13.236 -9.086 1.00 0.00 O ATOM 508 OE2 GLU A 35 2.640 14.173 -8.132 1.00 0.00 O ATOM 0 H GLU A 35 1.872 9.201 -5.715 1.00 0.00 H new ATOM 0 HA GLU A 35 1.284 11.498 -4.472 1.00 0.00 H new ATOM 0 HB2 GLU A 35 2.457 11.309 -6.635 1.00 0.00 H new ATOM 0 HB3 GLU A 35 0.940 10.967 -7.442 1.00 0.00 H new ATOM 0 HG2 GLU A 35 0.055 13.196 -6.610 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.641 13.537 -5.947 1.00 0.00 H new ATOM 515 N GLY A 36 -1.370 10.899 -6.320 1.00 0.00 N ATOM 516 CA GLY A 36 -2.810 11.075 -6.392 1.00 0.00 C ATOM 517 C GLY A 36 -3.537 9.756 -6.120 1.00 0.00 C ATOM 518 O GLY A 36 -3.985 9.087 -7.050 1.00 0.00 O ATOM 0 H GLY A 36 -0.941 10.540 -7.173 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.125 11.825 -5.666 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.086 11.450 -7.378 1.00 0.00 H new ATOM 522 N PHE A 37 -3.633 9.422 -4.841 1.00 0.00 N ATOM 523 CA PHE A 37 -4.298 8.196 -4.436 1.00 0.00 C ATOM 524 C PHE A 37 -5.800 8.421 -4.255 1.00 0.00 C ATOM 525 O PHE A 37 -6.603 7.962 -5.066 1.00 0.00 O ATOM 526 CB PHE A 37 -3.691 7.780 -3.094 1.00 0.00 C ATOM 527 CG PHE A 37 -4.423 6.623 -2.412 1.00 0.00 C ATOM 528 CD1 PHE A 37 -5.152 5.747 -3.154 1.00 0.00 C ATOM 529 CD2 PHE A 37 -4.345 6.470 -1.062 1.00 0.00 C ATOM 530 CE1 PHE A 37 -5.831 4.673 -2.521 1.00 0.00 C ATOM 531 CE2 PHE A 37 -5.024 5.396 -0.429 1.00 0.00 C ATOM 532 CZ PHE A 37 -5.753 4.520 -1.171 1.00 0.00 C ATOM 0 H PHE A 37 -3.261 9.980 -4.072 1.00 0.00 H new ATOM 0 HA PHE A 37 -4.162 7.430 -5.199 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -2.650 7.496 -3.250 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.690 8.641 -2.425 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.214 5.868 -4.225 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -3.767 7.166 -0.472 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.409 3.977 -3.111 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.962 5.275 0.642 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.270 3.703 -0.689 1.00 0.00 H new