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= -0.912 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= -5.18! C(o=-8.3!,f=-5.2!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot -166:sc= -0.943 USER MOD Single : A 22 TYR OH : rot 180: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= -0.869 F(o=-1.5,f=-0.87) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -5.019 8.247 -11.017 1.00 0.00 N ATOM 60 CA GLY A 7 -4.448 7.058 -10.407 1.00 0.00 C ATOM 61 C GLY A 7 -5.545 6.134 -9.875 1.00 0.00 C ATOM 62 O GLY A 7 -6.647 6.586 -9.567 1.00 0.00 O ATOM 0 HA2 GLY A 7 -3.842 6.525 -11.139 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.784 7.346 -9.592 1.00 0.00 H new ATOM 66 N ARG A 8 -5.205 4.857 -9.783 1.00 0.00 N ATOM 67 CA ARG A 8 -6.147 3.865 -9.293 1.00 0.00 C ATOM 68 C ARG A 8 -5.485 2.981 -8.234 1.00 0.00 C ATOM 69 O ARG A 8 -4.724 2.073 -8.566 1.00 0.00 O ATOM 70 CB ARG A 8 -6.662 2.985 -10.433 1.00 0.00 C ATOM 71 CG ARG A 8 -6.500 3.685 -11.783 1.00 0.00 C ATOM 72 CD ARG A 8 -7.465 4.866 -11.908 1.00 0.00 C ATOM 73 NE ARG A 8 -8.160 4.816 -13.213 1.00 0.00 N ATOM 74 CZ ARG A 8 -7.570 5.071 -14.389 1.00 0.00 C ATOM 75 NH1 ARG A 8 -6.270 5.396 -14.430 1.00 0.00 N ATOM 76 NH2 ARG A 8 -8.279 5.002 -15.524 1.00 0.00 N ATOM 0 H ARG A 8 -4.290 4.486 -10.040 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.989 4.397 -8.851 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.118 2.040 -10.442 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.713 2.747 -10.267 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.474 4.036 -11.894 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.683 2.975 -12.589 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.193 4.838 -11.098 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.918 5.804 -11.814 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.150 4.572 -13.218 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.730 5.449 -13.566 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.821 5.590 -15.325 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.268 4.755 -15.493 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.829 5.196 -16.419 1.00 0.00 H new ATOM 90 N TRP A 9 -5.798 3.277 -6.981 1.00 0.00 N ATOM 91 CA TRP A 9 -5.242 2.521 -5.872 1.00 0.00 C ATOM 92 C TRP A 9 -6.366 2.263 -4.866 1.00 0.00 C ATOM 93 O TRP A 9 -7.413 2.907 -4.921 1.00 0.00 O ATOM 94 CB TRP A 9 -4.045 3.248 -5.258 1.00 0.00 C ATOM 95 CG TRP A 9 -2.949 3.604 -6.264 1.00 0.00 C ATOM 96 CD1 TRP A 9 -3.044 4.396 -7.341 1.00 0.00 C ATOM 97 CD2 TRP A 9 -1.581 3.146 -6.244 1.00 0.00 C ATOM 98 NE1 TRP A 9 -1.842 4.481 -8.014 1.00 0.00 N ATOM 99 CE2 TRP A 9 -0.924 3.697 -7.325 1.00 0.00 C ATOM 100 CE3 TRP A 9 -0.920 2.294 -5.341 1.00 0.00 C ATOM 101 CZ2 TRP A 9 0.427 3.457 -7.605 1.00 0.00 C ATOM 102 CZ3 TRP A 9 0.429 2.064 -5.635 1.00 0.00 C ATOM 103 CH2 TRP A 9 1.105 2.611 -6.719 1.00 0.00 C ATOM 0 H TRP A 9 -6.430 4.030 -6.709 1.00 0.00 H new ATOM 0 HA TRP A 9 -4.854 1.562 -6.215 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -4.395 4.163 -4.779 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.616 2.623 -4.475 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.948 4.904 -7.644 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.661 5.020 -8.861 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.414 1.852 -4.488 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.919 3.900 -8.458 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 0.984 1.416 -4.973 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.149 2.384 -6.877 1.00 0.00 H new ATOM 114 N VAL A 10 -6.111 1.321 -3.971 1.00 0.00 N ATOM 115 CA VAL A 10 -7.087 0.970 -2.954 1.00 0.00 C ATOM 116 C VAL A 10 -6.369 0.725 -1.625 1.00 0.00 C ATOM 117 O VAL A 10 -5.308 0.104 -1.595 1.00 0.00 O ATOM 118 CB VAL A 10 -7.916 -0.230 -3.416 1.00 0.00 C ATOM 119 CG1 VAL A 10 -9.080 0.216 -4.303 1.00 0.00 C ATOM 120 CG2 VAL A 10 -7.039 -1.257 -4.136 1.00 0.00 C ATOM 0 H VAL A 10 -5.242 0.789 -3.929 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.787 1.791 -2.798 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.335 -0.709 -2.531 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.653 -0.656 -4.617 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.726 0.892 -3.743 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.691 0.731 -5.182 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -7.652 -2.100 -4.454 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.578 -0.794 -5.008 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.261 -1.610 -3.459 1.00 0.00 H new ATOM 130 N GLU A 11 -6.976 1.226 -0.560 1.00 0.00 N ATOM 131 CA GLU A 11 -6.408 1.069 0.768 1.00 0.00 C ATOM 132 C GLU A 11 -7.015 -0.150 1.465 1.00 0.00 C ATOM 133 O GLU A 11 -8.226 -0.360 1.414 1.00 0.00 O ATOM 134 CB GLU A 11 -6.610 2.335 1.604 1.00 0.00 C ATOM 135 CG GLU A 11 -5.955 2.193 2.980 1.00 0.00 C ATOM 136 CD GLU A 11 -6.039 3.505 3.764 1.00 0.00 C ATOM 137 OE1 GLU A 11 -6.252 4.546 3.107 1.00 0.00 O ATOM 138 OE2 GLU A 11 -5.887 3.436 5.003 1.00 0.00 O ATOM 0 H GLU A 11 -7.856 1.741 -0.589 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.335 0.908 0.666 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.185 3.192 1.081 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.676 2.531 1.723 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.446 1.398 3.541 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.911 1.902 2.862 1.00 0.00 H new ATOM 145 N GLY A 12 -6.145 -0.923 2.099 1.00 0.00 N ATOM 146 CA GLY A 12 -6.580 -2.116 2.805 1.00 0.00 C ATOM 147 C GLY A 12 -5.727 -2.358 4.052 1.00 0.00 C ATOM 148 O GLY A 12 -5.335 -1.411 4.733 1.00 0.00 O ATOM 0 H GLY A 12 -5.141 -0.746 2.138 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.627 -2.012 3.091 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.515 -2.979 2.142 1.00 0.00 H new ATOM 152 N ILE A 13 -5.464 -3.630 4.313 1.00 0.00 N ATOM 153 CA ILE A 13 -4.664 -4.007 5.466 1.00 0.00 C ATOM 154 C ILE A 13 -3.858 -5.264 5.133 1.00 0.00 C ATOM 155 O ILE A 13 -4.274 -6.071 4.303 1.00 0.00 O ATOM 156 CB ILE A 13 -5.548 -4.155 6.706 1.00 0.00 C ATOM 157 CG1 ILE A 13 -6.107 -2.800 7.146 1.00 0.00 C ATOM 158 CG2 ILE A 13 -4.795 -4.859 7.836 1.00 0.00 C ATOM 159 CD1 ILE A 13 -4.979 -1.841 7.532 1.00 0.00 C ATOM 0 H ILE A 13 -5.791 -4.412 3.746 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.947 -3.222 5.705 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.399 -4.785 6.446 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.697 -2.367 6.339 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.778 -2.937 7.994 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.446 -4.951 8.705 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.488 -5.851 7.506 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.913 -4.277 8.104 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.403 -0.886 7.841 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.406 -2.266 8.356 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.323 -1.687 6.675 1.00 0.00 H new ATOM 171 N THR A 14 -2.718 -5.390 5.796 1.00 0.00 N ATOM 172 CA THR A 14 -1.849 -6.534 5.581 1.00 0.00 C ATOM 173 C THR A 14 -1.989 -7.534 6.730 1.00 0.00 C ATOM 174 O THR A 14 -2.912 -7.432 7.537 1.00 0.00 O ATOM 175 CB THR A 14 -0.421 -6.016 5.397 1.00 0.00 C ATOM 176 OG1 THR A 14 -0.059 -5.530 6.686 1.00 0.00 O ATOM 177 CG2 THR A 14 -0.359 -4.778 4.501 1.00 0.00 C ATOM 0 H THR A 14 -2.376 -4.718 6.483 1.00 0.00 H new ATOM 0 HA THR A 14 -2.130 -7.080 4.681 1.00 0.00 H new ATOM 0 HB THR A 14 0.199 -6.804 4.970 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.908 -5.626 6.812 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.676 -4.451 4.403 1.00 0.00 H new ATOM 0 HG22 THR A 14 -0.757 -5.021 3.516 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.952 -3.978 4.944 1.00 0.00 H new ATOM 185 N SER A 15 -1.060 -8.478 6.768 1.00 0.00 N ATOM 186 CA SER A 15 -1.068 -9.495 7.805 1.00 0.00 C ATOM 187 C SER A 15 -1.183 -8.838 9.182 1.00 0.00 C ATOM 188 O SER A 15 -2.259 -8.819 9.777 1.00 0.00 O ATOM 189 CB SER A 15 0.190 -10.364 7.735 1.00 0.00 C ATOM 190 OG SER A 15 -0.124 -11.749 7.618 1.00 0.00 O ATOM 0 H SER A 15 -0.296 -8.560 6.097 1.00 0.00 H new ATOM 0 HA SER A 15 -1.932 -10.140 7.644 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.796 -10.056 6.883 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.792 -10.203 8.629 1.00 0.00 H new ATOM 0 HG SER A 15 0.705 -12.270 7.574 1.00 0.00 H new ATOM 196 N GLU A 16 -0.058 -8.315 9.649 1.00 0.00 N ATOM 197 CA GLU A 16 -0.019 -7.659 10.944 1.00 0.00 C ATOM 198 C GLU A 16 -1.222 -6.727 11.104 1.00 0.00 C ATOM 199 O GLU A 16 -2.016 -6.885 12.029 1.00 0.00 O ATOM 200 CB GLU A 16 1.294 -6.897 11.133 1.00 0.00 C ATOM 201 CG GLU A 16 2.357 -7.788 11.780 1.00 0.00 C ATOM 202 CD GLU A 16 2.543 -9.083 10.987 1.00 0.00 C ATOM 203 OE1 GLU A 16 1.715 -9.997 11.191 1.00 0.00 O ATOM 204 OE2 GLU A 16 3.509 -9.130 10.195 1.00 0.00 O ATOM 0 H GLU A 16 0.833 -8.333 9.153 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.072 -8.424 11.719 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.653 -6.539 10.168 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.123 -6.019 11.755 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.304 -7.251 11.833 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.066 -8.023 12.804 1.00 0.00 H new ATOM 211 N GLY A 17 -1.318 -5.775 10.187 1.00 0.00 N ATOM 212 CA GLY A 17 -2.410 -4.817 10.214 1.00 0.00 C ATOM 213 C GLY A 17 -1.948 -3.445 9.720 1.00 0.00 C ATOM 214 O GLY A 17 -2.285 -2.421 10.313 1.00 0.00 O ATOM 0 H GLY A 17 -0.657 -5.647 9.421 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.229 -5.176 9.590 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.798 -4.730 11.229 1.00 0.00 H new ATOM 218 N TYR A 18 -1.184 -3.467 8.638 1.00 0.00 N ATOM 219 CA TYR A 18 -0.673 -2.237 8.057 1.00 0.00 C ATOM 220 C TYR A 18 -1.533 -1.791 6.873 1.00 0.00 C ATOM 221 O TYR A 18 -1.881 -2.600 6.014 1.00 0.00 O ATOM 222 CB TYR A 18 0.736 -2.562 7.555 1.00 0.00 C ATOM 223 CG TYR A 18 1.781 -2.675 8.667 1.00 0.00 C ATOM 224 CD1 TYR A 18 1.970 -3.878 9.317 1.00 0.00 C ATOM 225 CD2 TYR A 18 2.536 -1.575 9.019 1.00 0.00 C ATOM 226 CE1 TYR A 18 2.954 -3.985 10.363 1.00 0.00 C ATOM 227 CE2 TYR A 18 3.520 -1.682 10.065 1.00 0.00 C ATOM 228 CZ TYR A 18 3.680 -2.881 10.685 1.00 0.00 C ATOM 229 OH TYR A 18 4.610 -2.982 11.673 1.00 0.00 O ATOM 0 H TYR A 18 -0.906 -4.317 8.148 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.680 -1.433 8.793 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.706 -3.501 7.002 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.048 -1.788 6.854 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.380 -4.739 9.041 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.389 -0.634 8.510 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.112 -4.920 10.880 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.117 -0.829 10.350 1.00 0.00 H new ATOM 0 HH TYR A 18 5.053 -2.116 11.795 1.00 0.00 H new ATOM 239 N HIS A 19 -1.850 -0.505 6.864 1.00 0.00 N ATOM 240 CA HIS A 19 -2.663 0.058 5.800 1.00 0.00 C ATOM 241 C HIS A 19 -1.829 0.171 4.522 1.00 0.00 C ATOM 242 O HIS A 19 -1.113 1.152 4.328 1.00 0.00 O ATOM 243 CB HIS A 19 -3.272 1.394 6.230 1.00 0.00 C ATOM 244 CG HIS A 19 -4.034 1.331 7.532 1.00 0.00 C ATOM 245 ND1 HIS A 19 -3.916 0.483 8.594 1.00 0.00 N flip ATOM 246 CD2 HIS A 19 -5.053 2.213 7.848 1.00 0.00 C flip ATOM 247 CE1 HIS A 19 -4.813 0.828 9.509 1.00 0.00 C flip ATOM 248 NE2 HIS A 19 -5.519 1.900 9.048 1.00 0.00 N flip ATOM 0 H HIS A 19 -1.558 0.164 7.577 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.501 -0.606 5.588 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.475 2.132 6.323 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.942 1.745 5.445 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.408 3.019 7.223 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -4.960 0.340 10.461 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.274 2.377 9.541 1.00 0.00 H new ATOM 256 N TYR A 20 -1.949 -0.848 3.684 1.00 0.00 N ATOM 257 CA TYR A 20 -1.214 -0.876 2.430 1.00 0.00 C ATOM 258 C TYR A 20 -2.112 -0.470 1.260 1.00 0.00 C ATOM 259 O TYR A 20 -3.337 -0.511 1.369 1.00 0.00 O ATOM 260 CB TYR A 20 -0.767 -2.326 2.236 1.00 0.00 C ATOM 261 CG TYR A 20 -1.826 -3.222 1.589 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.829 -3.773 2.361 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.777 -3.480 0.234 1.00 0.00 C ATOM 264 CE1 TYR A 20 -3.825 -4.616 1.752 1.00 0.00 C ATOM 265 CE2 TYR A 20 -2.773 -4.323 -0.374 1.00 0.00 C ATOM 266 CZ TYR A 20 -3.748 -4.850 0.415 1.00 0.00 C ATOM 267 OH TYR A 20 -4.689 -5.646 -0.160 1.00 0.00 O ATOM 0 H TYR A 20 -2.544 -1.660 3.848 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.375 -0.181 2.460 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.132 -2.339 1.619 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.495 -2.744 3.205 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.867 -3.572 3.421 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.992 -3.050 -0.370 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.616 -5.053 2.344 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.747 -4.532 -1.433 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.509 -5.724 -1.120 1.00 0.00 H new ATOM 277 N TYR A 21 -1.469 -0.088 0.167 1.00 0.00 N ATOM 278 CA TYR A 21 -2.194 0.325 -1.023 1.00 0.00 C ATOM 279 C TYR A 21 -1.799 -0.529 -2.229 1.00 0.00 C ATOM 280 O TYR A 21 -0.618 -0.793 -2.448 1.00 0.00 O ATOM 281 CB TYR A 21 -1.784 1.776 -1.284 1.00 0.00 C ATOM 282 CG TYR A 21 -2.021 2.713 -0.098 1.00 0.00 C ATOM 283 CD1 TYR A 21 -3.308 2.978 0.325 1.00 0.00 C ATOM 284 CD2 TYR A 21 -0.949 3.293 0.548 1.00 0.00 C ATOM 285 CE1 TYR A 21 -3.531 3.860 1.441 1.00 0.00 C ATOM 286 CE2 TYR A 21 -1.172 4.175 1.664 1.00 0.00 C ATOM 287 CZ TYR A 21 -2.452 4.415 2.056 1.00 0.00 C ATOM 288 OH TYR A 21 -2.663 5.248 3.110 1.00 0.00 O ATOM 0 H TYR A 21 -0.453 -0.056 0.080 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.268 0.214 -0.876 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.727 1.802 -1.549 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.338 2.150 -2.145 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.147 2.524 -0.181 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.058 3.085 0.217 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.533 4.076 1.782 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.341 4.636 2.178 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.839 5.740 3.308 1.00 0.00 H new ATOM 298 N TYR A 22 -2.811 -0.938 -2.981 1.00 0.00 N ATOM 299 CA TYR A 22 -2.585 -1.757 -4.159 1.00 0.00 C ATOM 300 C TYR A 22 -3.010 -1.018 -5.430 1.00 0.00 C ATOM 301 O TYR A 22 -3.805 -0.081 -5.371 1.00 0.00 O ATOM 302 CB TYR A 22 -3.464 -2.997 -3.986 1.00 0.00 C ATOM 303 CG TYR A 22 -3.841 -3.681 -5.302 1.00 0.00 C ATOM 304 CD1 TYR A 22 -4.959 -3.269 -5.999 1.00 0.00 C ATOM 305 CD2 TYR A 22 -3.063 -4.711 -5.791 1.00 0.00 C ATOM 306 CE1 TYR A 22 -5.313 -3.913 -7.237 1.00 0.00 C ATOM 307 CE2 TYR A 22 -3.417 -5.355 -7.030 1.00 0.00 C ATOM 308 CZ TYR A 22 -4.525 -4.924 -7.691 1.00 0.00 C ATOM 309 OH TYR A 22 -4.860 -5.533 -8.861 1.00 0.00 O ATOM 0 H TYR A 22 -3.790 -0.717 -2.797 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.528 -2.005 -4.257 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.942 -3.714 -3.352 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.376 -2.713 -3.462 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.568 -2.464 -5.616 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.189 -5.034 -5.245 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.185 -3.600 -7.793 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.817 -6.161 -7.425 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.207 -6.236 -9.063 1.00 0.00 H new ATOM 319 N ASP A 23 -2.462 -1.468 -6.549 1.00 0.00 N ATOM 320 CA ASP A 23 -2.775 -0.862 -7.832 1.00 0.00 C ATOM 321 C ASP A 23 -3.609 -1.838 -8.663 1.00 0.00 C ATOM 322 O ASP A 23 -3.226 -2.994 -8.840 1.00 0.00 O ATOM 323 CB ASP A 23 -1.500 -0.543 -8.616 1.00 0.00 C ATOM 324 CG ASP A 23 -1.131 0.940 -8.674 1.00 0.00 C ATOM 325 OD1 ASP A 23 -2.072 1.762 -8.624 1.00 0.00 O ATOM 326 OD2 ASP A 23 0.084 1.219 -8.767 1.00 0.00 O ATOM 0 H ASP A 23 -1.803 -2.245 -6.594 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.323 0.061 -7.644 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.670 -1.091 -8.170 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.616 -0.913 -9.635 1.00 0.00 H new ATOM 331 N LEU A 24 -4.735 -1.338 -9.151 1.00 0.00 N ATOM 332 CA LEU A 24 -5.627 -2.152 -9.960 1.00 0.00 C ATOM 333 C LEU A 24 -5.256 -1.996 -11.436 1.00 0.00 C ATOM 334 O LEU A 24 -5.466 -2.909 -12.232 1.00 0.00 O ATOM 335 CB LEU A 24 -7.087 -1.813 -9.653 1.00 0.00 C ATOM 336 CG LEU A 24 -7.354 -0.395 -9.144 1.00 0.00 C ATOM 337 CD1 LEU A 24 -8.780 0.048 -9.479 1.00 0.00 C ATOM 338 CD2 LEU A 24 -7.055 -0.284 -7.648 1.00 0.00 C ATOM 0 H LEU A 24 -5.050 -0.379 -9.002 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.510 -3.207 -9.712 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.674 -1.969 -10.558 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.455 -2.520 -8.909 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.676 0.286 -9.658 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.944 1.059 -9.106 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.921 0.032 -10.560 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.492 -0.631 -9.010 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.253 0.734 -7.312 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.690 -0.978 -7.098 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.008 -0.529 -7.467 1.00 0.00 H new ATOM 350 N ILE A 25 -4.711 -0.831 -11.755 1.00 0.00 N ATOM 351 CA ILE A 25 -4.310 -0.543 -13.122 1.00 0.00 C ATOM 352 C ILE A 25 -3.755 -1.815 -13.765 1.00 0.00 C ATOM 353 O ILE A 25 -4.352 -2.357 -14.693 1.00 0.00 O ATOM 354 CB ILE A 25 -3.337 0.638 -13.157 1.00 0.00 C ATOM 355 CG1 ILE A 25 -4.003 1.912 -12.633 1.00 0.00 C ATOM 356 CG2 ILE A 25 -2.757 0.829 -14.559 1.00 0.00 C ATOM 357 CD1 ILE A 25 -3.419 2.320 -11.280 1.00 0.00 C ATOM 0 H ILE A 25 -4.538 -0.076 -11.091 1.00 0.00 H new ATOM 0 HA ILE A 25 -5.171 -0.235 -13.715 1.00 0.00 H new ATOM 0 HB ILE A 25 -2.503 0.414 -12.492 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.865 2.720 -13.351 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.077 1.752 -12.536 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.069 1.674 -14.556 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.223 -0.073 -14.858 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.566 1.022 -15.264 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.910 3.228 -10.931 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.580 1.520 -10.558 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.350 2.503 -11.386 1.00 0.00 H new ATOM 369 N SER A 26 -2.618 -2.256 -13.245 1.00 0.00 N ATOM 370 CA SER A 26 -1.976 -3.454 -13.757 1.00 0.00 C ATOM 371 C SER A 26 -1.831 -4.488 -12.638 1.00 0.00 C ATOM 372 O SER A 26 -1.984 -5.686 -12.872 1.00 0.00 O ATOM 373 CB SER A 26 -0.608 -3.131 -14.361 1.00 0.00 C ATOM 374 OG SER A 26 -0.552 -3.443 -15.751 1.00 0.00 O ATOM 0 H SER A 26 -2.126 -1.804 -12.474 1.00 0.00 H new ATOM 0 HA SER A 26 -2.603 -3.867 -14.547 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.389 -2.073 -14.218 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.163 -3.691 -13.832 1.00 0.00 H new ATOM 0 HG SER A 26 0.336 -3.221 -16.101 1.00 0.00 H new ATOM 380 N GLY A 27 -1.538 -3.987 -11.447 1.00 0.00 N ATOM 381 CA GLY A 27 -1.370 -4.853 -10.292 1.00 0.00 C ATOM 382 C GLY A 27 -0.073 -4.529 -9.548 1.00 0.00 C ATOM 383 O GLY A 27 0.729 -5.420 -9.274 1.00 0.00 O ATOM 0 H GLY A 27 -1.413 -2.993 -11.257 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.219 -4.736 -9.618 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.359 -5.895 -10.613 1.00 0.00 H new ATOM 387 N ALA A 28 0.092 -3.250 -9.241 1.00 0.00 N ATOM 388 CA ALA A 28 1.278 -2.798 -8.534 1.00 0.00 C ATOM 389 C ALA A 28 0.992 -2.773 -7.031 1.00 0.00 C ATOM 390 O ALA A 28 -0.148 -2.960 -6.610 1.00 0.00 O ATOM 391 CB ALA A 28 1.700 -1.428 -9.069 1.00 0.00 C ATOM 0 H ALA A 28 -0.576 -2.513 -9.469 1.00 0.00 H new ATOM 0 HA ALA A 28 2.109 -3.484 -8.701 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.590 -1.089 -8.539 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.920 -1.505 -10.134 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.892 -0.713 -8.916 1.00 0.00 H new ATOM 397 N SER A 29 2.047 -2.542 -6.264 1.00 0.00 N ATOM 398 CA SER A 29 1.924 -2.491 -4.817 1.00 0.00 C ATOM 399 C SER A 29 2.988 -1.560 -4.234 1.00 0.00 C ATOM 400 O SER A 29 4.097 -1.472 -4.759 1.00 0.00 O ATOM 401 CB SER A 29 2.047 -3.887 -4.204 1.00 0.00 C ATOM 402 OG SER A 29 3.406 -4.259 -3.990 1.00 0.00 O ATOM 0 H SER A 29 2.991 -2.388 -6.617 1.00 0.00 H new ATOM 0 HA SER A 29 0.936 -2.102 -4.572 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.510 -3.915 -3.256 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.571 -4.615 -4.861 1.00 0.00 H new ATOM 0 HG SER A 29 3.442 -5.156 -3.596 1.00 0.00 H new ATOM 408 N GLN A 30 2.614 -0.888 -3.155 1.00 0.00 N ATOM 409 CA GLN A 30 3.523 0.034 -2.495 1.00 0.00 C ATOM 410 C GLN A 30 3.020 0.358 -1.086 1.00 0.00 C ATOM 411 O GLN A 30 1.815 0.466 -0.864 1.00 0.00 O ATOM 412 CB GLN A 30 3.705 1.310 -3.319 1.00 0.00 C ATOM 413 CG GLN A 30 4.070 2.494 -2.422 1.00 0.00 C ATOM 414 CD GLN A 30 4.600 3.666 -3.251 1.00 0.00 C ATOM 415 OE1 GLN A 30 4.218 4.860 -2.806 1.00 0.00 O flip ATOM 416 NE2 GLN A 30 5.309 3.498 -4.229 1.00 0.00 N flip ATOM 0 H GLN A 30 1.694 -0.964 -2.721 1.00 0.00 H new ATOM 0 HA GLN A 30 4.498 -0.446 -2.411 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.487 1.158 -4.063 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.786 1.530 -3.862 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.193 2.811 -1.857 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.823 2.187 -1.697 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.565 2.554 -4.517 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.646 4.302 -4.759 1.00 0.00 H new ATOM 425 N TRP A 31 3.968 0.504 -0.173 1.00 0.00 N ATOM 426 CA TRP A 31 3.636 0.813 1.207 1.00 0.00 C ATOM 427 C TRP A 31 3.179 2.272 1.268 1.00 0.00 C ATOM 428 O TRP A 31 2.063 2.560 1.699 1.00 0.00 O ATOM 429 CB TRP A 31 4.816 0.518 2.135 1.00 0.00 C ATOM 430 CG TRP A 31 5.573 -0.766 1.790 1.00 0.00 C ATOM 431 CD1 TRP A 31 6.892 -0.926 1.615 1.00 0.00 C ATOM 432 CD2 TRP A 31 4.998 -2.074 1.583 1.00 0.00 C ATOM 433 NE1 TRP A 31 7.208 -2.234 1.312 1.00 0.00 N ATOM 434 CE2 TRP A 31 6.019 -2.955 1.292 1.00 0.00 C ATOM 435 CE3 TRP A 31 3.658 -2.498 1.640 1.00 0.00 C ATOM 436 CZ2 TRP A 31 5.809 -4.315 1.035 1.00 0.00 C ATOM 437 CZ3 TRP A 31 3.465 -3.860 1.381 1.00 0.00 C ATOM 438 CH2 TRP A 31 4.482 -4.760 1.086 1.00 0.00 C ATOM 0 H TRP A 31 4.966 0.414 -0.362 1.00 0.00 H new ATOM 0 HA TRP A 31 2.823 0.178 1.559 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.511 1.357 2.101 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.451 0.448 3.160 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.617 -0.130 1.701 1.00 0.00 H new ATOM 0 HE1 TRP A 31 8.142 -2.604 1.135 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.843 -1.826 1.866 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 6.626 -4.985 0.810 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 2.454 -4.238 1.413 1.00 0.00 H new ATOM 0 HH2 TRP A 31 4.250 -5.798 0.897 1.00 0.00 H new ATOM 449 N GLU A 32 4.065 3.155 0.830 1.00 0.00 N ATOM 450 CA GLU A 32 3.766 4.577 0.829 1.00 0.00 C ATOM 451 C GLU A 32 2.421 4.837 0.148 1.00 0.00 C ATOM 452 O GLU A 32 1.900 3.972 -0.554 1.00 0.00 O ATOM 453 CB GLU A 32 4.885 5.372 0.154 1.00 0.00 C ATOM 454 CG GLU A 32 5.698 6.159 1.184 1.00 0.00 C ATOM 455 CD GLU A 32 6.353 7.385 0.545 1.00 0.00 C ATOM 456 OE1 GLU A 32 7.033 7.192 -0.486 1.00 0.00 O ATOM 457 OE2 GLU A 32 6.159 8.487 1.102 1.00 0.00 O ATOM 0 H GLU A 32 4.990 2.913 0.474 1.00 0.00 H new ATOM 0 HA GLU A 32 3.698 4.914 1.863 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.541 4.693 -0.390 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.458 6.057 -0.578 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.049 6.474 2.001 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.465 5.516 1.615 1.00 0.00 H new ATOM 464 N LYS A 33 1.897 6.032 0.379 1.00 0.00 N ATOM 465 CA LYS A 33 0.623 6.416 -0.204 1.00 0.00 C ATOM 466 C LYS A 33 0.864 7.048 -1.576 1.00 0.00 C ATOM 467 O LYS A 33 1.773 7.862 -1.737 1.00 0.00 O ATOM 468 CB LYS A 33 -0.157 7.314 0.759 1.00 0.00 C ATOM 469 CG LYS A 33 -1.574 7.573 0.240 1.00 0.00 C ATOM 470 CD LYS A 33 -2.229 8.733 0.993 1.00 0.00 C ATOM 471 CE LYS A 33 -2.396 8.400 2.477 1.00 0.00 C ATOM 472 NZ LYS A 33 -3.228 9.423 3.147 1.00 0.00 N ATOM 0 H LYS A 33 2.332 6.747 0.962 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.003 5.538 -0.363 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.206 6.844 1.741 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.367 8.261 0.884 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.539 7.800 -0.826 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.178 6.673 0.355 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.621 9.631 0.885 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.202 8.952 0.554 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.858 7.419 2.586 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.418 8.347 2.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.331 9.182 4.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.772 10.353 3.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.167 9.454 2.700 1.00 0.00 H new ATOM 486 N PRO A 34 0.013 6.640 -2.555 1.00 0.00 N ATOM 487 CA PRO A 34 0.125 7.157 -3.908 1.00 0.00 C ATOM 488 C PRO A 34 -0.409 8.589 -3.993 1.00 0.00 C ATOM 489 O PRO A 34 -1.351 8.946 -3.289 1.00 0.00 O ATOM 490 CB PRO A 34 -0.657 6.179 -4.769 1.00 0.00 C ATOM 491 CG PRO A 34 -1.561 5.415 -3.816 1.00 0.00 C ATOM 492 CD PRO A 34 -1.074 5.678 -2.400 1.00 0.00 C ATOM 0 HA PRO A 34 1.158 7.227 -4.248 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.241 6.704 -5.525 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.014 5.502 -5.298 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.596 5.738 -3.930 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.534 4.348 -4.037 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.872 6.079 -1.775 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.727 4.761 -1.924 1.00 0.00 H new ATOM 500 N GLU A 35 0.217 9.369 -4.862 1.00 0.00 N ATOM 501 CA GLU A 35 -0.183 10.753 -5.048 1.00 0.00 C ATOM 502 C GLU A 35 -1.690 10.841 -5.298 1.00 0.00 C ATOM 503 O GLU A 35 -2.253 10.017 -6.017 1.00 0.00 O ATOM 504 CB GLU A 35 0.601 11.401 -6.192 1.00 0.00 C ATOM 505 CG GLU A 35 0.280 10.728 -7.527 1.00 0.00 C ATOM 506 CD GLU A 35 1.177 11.268 -8.643 1.00 0.00 C ATOM 507 OE1 GLU A 35 1.235 12.510 -8.773 1.00 0.00 O ATOM 508 OE2 GLU A 35 1.784 10.427 -9.341 1.00 0.00 O ATOM 0 H GLU A 35 0.998 9.069 -5.445 1.00 0.00 H new ATOM 0 HA GLU A 35 0.047 11.303 -4.136 1.00 0.00 H new ATOM 0 HB2 GLU A 35 0.359 12.462 -6.248 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.670 11.328 -5.992 1.00 0.00 H new ATOM 0 HG2 GLU A 35 0.415 9.650 -7.437 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.766 10.898 -7.782 1.00 0.00 H new ATOM 515 N GLY A 36 -2.301 11.847 -4.690 1.00 0.00 N ATOM 516 CA GLY A 36 -3.732 12.053 -4.837 1.00 0.00 C ATOM 517 C GLY A 36 -4.480 10.718 -4.846 1.00 0.00 C ATOM 518 O GLY A 36 -5.256 10.444 -5.760 1.00 0.00 O ATOM 0 H GLY A 36 -1.831 12.529 -4.094 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -4.099 12.674 -4.020 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.932 12.592 -5.763 1.00 0.00 H new ATOM 522 N PHE A 37 -4.220 9.924 -3.819 1.00 0.00 N ATOM 523 CA PHE A 37 -4.859 8.625 -3.697 1.00 0.00 C ATOM 524 C PHE A 37 -6.348 8.774 -3.380 1.00 0.00 C ATOM 525 O PHE A 37 -7.185 8.105 -3.985 1.00 0.00 O ATOM 526 CB PHE A 37 -4.174 7.896 -2.539 1.00 0.00 C ATOM 527 CG PHE A 37 -4.941 6.674 -2.031 1.00 0.00 C ATOM 528 CD1 PHE A 37 -5.472 5.789 -2.917 1.00 0.00 C ATOM 529 CD2 PHE A 37 -5.093 6.473 -0.695 1.00 0.00 C ATOM 530 CE1 PHE A 37 -6.185 4.654 -2.446 1.00 0.00 C ATOM 531 CE2 PHE A 37 -5.805 5.338 -0.224 1.00 0.00 C ATOM 532 CZ PHE A 37 -6.336 4.453 -1.110 1.00 0.00 C ATOM 0 H PHE A 37 -3.575 10.155 -3.063 1.00 0.00 H new ATOM 0 HA PHE A 37 -4.767 8.076 -4.634 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.181 7.581 -2.858 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -4.037 8.595 -1.714 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.352 5.949 -3.978 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.672 7.177 0.008 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.607 3.951 -3.149 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -5.925 5.178 0.837 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.878 3.590 -0.752 1.00 0.00 H new