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= 0.358 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= -4.77! C(o=-7.3!,f=-4.8!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 38:sc= 1.08 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= -0.8 F(o=-2.3,f=-0.8) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -5.306 8.303 -11.015 1.00 0.00 N ATOM 60 CA GLY A 7 -4.694 7.119 -10.436 1.00 0.00 C ATOM 61 C GLY A 7 -5.756 6.176 -9.868 1.00 0.00 C ATOM 62 O GLY A 7 -6.853 6.609 -9.518 1.00 0.00 O ATOM 0 HA2 GLY A 7 -4.109 6.599 -11.195 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.002 7.412 -9.646 1.00 0.00 H new ATOM 66 N ARG A 8 -5.393 4.904 -9.793 1.00 0.00 N ATOM 67 CA ARG A 8 -6.301 3.896 -9.273 1.00 0.00 C ATOM 68 C ARG A 8 -5.587 3.020 -8.241 1.00 0.00 C ATOM 69 O ARG A 8 -4.825 2.125 -8.601 1.00 0.00 O ATOM 70 CB ARG A 8 -6.841 3.009 -10.397 1.00 0.00 C ATOM 71 CG ARG A 8 -6.716 3.705 -11.753 1.00 0.00 C ATOM 72 CD ARG A 8 -7.708 4.865 -11.868 1.00 0.00 C ATOM 73 NE ARG A 8 -8.388 4.821 -13.181 1.00 0.00 N ATOM 74 CZ ARG A 8 -7.766 4.996 -14.355 1.00 0.00 C ATOM 75 NH1 ARG A 8 -6.447 5.228 -14.387 1.00 0.00 N ATOM 76 NH2 ARG A 8 -8.464 4.940 -15.498 1.00 0.00 N ATOM 0 H ARG A 8 -4.482 4.548 -10.084 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.136 4.414 -8.801 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.294 2.067 -10.416 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.886 2.767 -10.204 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.700 4.077 -11.883 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.897 2.987 -12.553 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.444 4.806 -11.066 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.185 5.814 -11.752 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.393 4.647 -13.194 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.916 5.271 -13.517 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.974 5.361 -15.281 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.468 4.764 -15.474 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.991 5.073 -16.392 1.00 0.00 H new ATOM 90 N TRP A 9 -5.860 3.310 -6.977 1.00 0.00 N ATOM 91 CA TRP A 9 -5.254 2.561 -5.890 1.00 0.00 C ATOM 92 C TRP A 9 -6.337 2.283 -4.845 1.00 0.00 C ATOM 93 O TRP A 9 -7.330 3.005 -4.768 1.00 0.00 O ATOM 94 CB TRP A 9 -4.047 3.306 -5.316 1.00 0.00 C ATOM 95 CG TRP A 9 -2.992 3.678 -6.360 1.00 0.00 C ATOM 96 CD1 TRP A 9 -3.131 4.482 -7.423 1.00 0.00 C ATOM 97 CD2 TRP A 9 -1.622 3.224 -6.398 1.00 0.00 C ATOM 98 NE1 TRP A 9 -1.956 4.580 -8.140 1.00 0.00 N ATOM 99 CE2 TRP A 9 -1.009 3.790 -7.497 1.00 0.00 C ATOM 100 CE3 TRP A 9 -0.925 2.364 -5.532 1.00 0.00 C ATOM 101 CZ2 TRP A 9 0.330 3.559 -7.832 1.00 0.00 C ATOM 102 CZ3 TRP A 9 0.413 2.142 -5.881 1.00 0.00 C ATOM 103 CH2 TRP A 9 1.045 2.705 -6.984 1.00 0.00 C ATOM 0 H TRP A 9 -6.493 4.054 -6.682 1.00 0.00 H new ATOM 0 HA TRP A 9 -4.864 1.609 -6.249 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -4.394 4.215 -4.825 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.582 2.687 -4.549 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -4.047 4.990 -7.686 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.809 5.131 -8.986 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.385 1.910 -4.666 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.787 4.015 -8.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 0.995 1.487 -5.249 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.083 2.484 -7.186 1.00 0.00 H new ATOM 114 N VAL A 10 -6.109 1.236 -4.066 1.00 0.00 N ATOM 115 CA VAL A 10 -7.052 0.854 -3.029 1.00 0.00 C ATOM 116 C VAL A 10 -6.286 0.500 -1.754 1.00 0.00 C ATOM 117 O VAL A 10 -5.389 -0.342 -1.777 1.00 0.00 O ATOM 118 CB VAL A 10 -7.944 -0.285 -3.527 1.00 0.00 C ATOM 119 CG1 VAL A 10 -9.135 0.258 -4.320 1.00 0.00 C ATOM 120 CG2 VAL A 10 -7.141 -1.286 -4.359 1.00 0.00 C ATOM 0 H VAL A 10 -5.284 0.640 -4.132 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.714 1.686 -2.789 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.334 -0.811 -2.656 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.753 -0.572 -4.662 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.728 0.913 -3.682 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.773 0.820 -5.181 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -7.799 -2.085 -4.701 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.709 -0.778 -5.221 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.343 -1.709 -3.749 1.00 0.00 H new ATOM 130 N GLU A 11 -6.667 1.160 -0.670 1.00 0.00 N ATOM 131 CA GLU A 11 -6.027 0.925 0.613 1.00 0.00 C ATOM 132 C GLU A 11 -6.667 -0.275 1.314 1.00 0.00 C ATOM 133 O GLU A 11 -7.839 -0.229 1.685 1.00 0.00 O ATOM 134 CB GLU A 11 -6.091 2.174 1.495 1.00 0.00 C ATOM 135 CG GLU A 11 -5.428 1.923 2.851 1.00 0.00 C ATOM 136 CD GLU A 11 -5.683 3.087 3.810 1.00 0.00 C ATOM 137 OE1 GLU A 11 -4.894 4.055 3.749 1.00 0.00 O ATOM 138 OE2 GLU A 11 -6.660 2.983 4.582 1.00 0.00 O ATOM 0 H GLU A 11 -7.411 1.858 -0.654 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.975 0.699 0.436 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -5.595 3.004 0.992 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.131 2.466 1.643 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.814 1.000 3.283 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.355 1.787 2.716 1.00 0.00 H new ATOM 145 N GLY A 12 -5.869 -1.321 1.474 1.00 0.00 N ATOM 146 CA GLY A 12 -6.343 -2.531 2.124 1.00 0.00 C ATOM 147 C GLY A 12 -5.530 -2.830 3.385 1.00 0.00 C ATOM 148 O GLY A 12 -4.996 -1.919 4.015 1.00 0.00 O ATOM 0 H GLY A 12 -4.898 -1.355 1.165 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.396 -2.420 2.383 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.272 -3.371 1.433 1.00 0.00 H new ATOM 152 N ILE A 13 -5.462 -4.112 3.716 1.00 0.00 N ATOM 153 CA ILE A 13 -4.723 -4.543 4.890 1.00 0.00 C ATOM 154 C ILE A 13 -4.101 -5.915 4.621 1.00 0.00 C ATOM 155 O ILE A 13 -4.651 -6.711 3.861 1.00 0.00 O ATOM 156 CB ILE A 13 -5.618 -4.506 6.130 1.00 0.00 C ATOM 157 CG1 ILE A 13 -6.024 -3.071 6.471 1.00 0.00 C ATOM 158 CG2 ILE A 13 -4.947 -5.208 7.312 1.00 0.00 C ATOM 159 CD1 ILE A 13 -4.828 -2.272 6.993 1.00 0.00 C ATOM 0 H ILE A 13 -5.907 -4.865 3.191 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.903 -3.856 5.097 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.533 -5.055 5.907 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.432 -2.584 5.585 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.814 -3.081 7.222 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.605 -5.167 8.180 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.751 -6.249 7.054 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.006 -4.709 7.545 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.144 -1.256 7.228 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.437 -2.748 7.893 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.049 -2.243 6.231 1.00 0.00 H new ATOM 171 N THR A 14 -2.964 -6.150 5.258 1.00 0.00 N ATOM 172 CA THR A 14 -2.262 -7.411 5.097 1.00 0.00 C ATOM 173 C THR A 14 -1.939 -8.020 6.463 1.00 0.00 C ATOM 174 O THR A 14 -2.466 -7.580 7.483 1.00 0.00 O ATOM 175 CB THR A 14 -1.023 -7.157 4.236 1.00 0.00 C ATOM 176 OG1 THR A 14 -0.488 -8.457 4.004 1.00 0.00 O ATOM 177 CG2 THR A 14 0.084 -6.430 5.004 1.00 0.00 C ATOM 0 H THR A 14 -2.511 -5.487 5.887 1.00 0.00 H new ATOM 0 HA THR A 14 -2.884 -8.147 4.587 1.00 0.00 H new ATOM 0 HB THR A 14 -1.303 -6.571 3.361 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.318 -8.385 3.451 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.940 -6.274 4.348 1.00 0.00 H new ATOM 0 HG22 THR A 14 -0.287 -5.466 5.351 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.388 -7.032 5.861 1.00 0.00 H new ATOM 185 N SER A 15 -1.073 -9.023 6.438 1.00 0.00 N ATOM 186 CA SER A 15 -0.673 -9.697 7.662 1.00 0.00 C ATOM 187 C SER A 15 -0.589 -8.689 8.810 1.00 0.00 C ATOM 188 O SER A 15 -0.211 -7.537 8.604 1.00 0.00 O ATOM 189 CB SER A 15 0.668 -10.411 7.484 1.00 0.00 C ATOM 190 OG SER A 15 0.674 -11.257 6.337 1.00 0.00 O ATOM 0 H SER A 15 -0.637 -9.385 5.590 1.00 0.00 H new ATOM 0 HA SER A 15 -1.425 -10.449 7.901 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.463 -9.671 7.393 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.884 -11.004 8.373 1.00 0.00 H new ATOM 0 HG SER A 15 1.548 -11.693 6.257 1.00 0.00 H new ATOM 196 N GLU A 16 -0.949 -9.160 9.995 1.00 0.00 N ATOM 197 CA GLU A 16 -0.919 -8.315 11.177 1.00 0.00 C ATOM 198 C GLU A 16 -2.006 -7.242 11.089 1.00 0.00 C ATOM 199 O GLU A 16 -2.924 -7.215 11.908 1.00 0.00 O ATOM 200 CB GLU A 16 0.462 -7.683 11.364 1.00 0.00 C ATOM 201 CG GLU A 16 1.549 -8.756 11.450 1.00 0.00 C ATOM 202 CD GLU A 16 2.377 -8.596 12.726 1.00 0.00 C ATOM 203 OE1 GLU A 16 3.122 -7.594 12.798 1.00 0.00 O ATOM 204 OE2 GLU A 16 2.248 -9.479 13.601 1.00 0.00 O ATOM 0 H GLU A 16 -1.263 -10.116 10.162 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.119 -8.936 12.050 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.674 -7.011 10.532 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.470 -7.079 12.271 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.091 -9.745 11.431 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.200 -8.689 10.579 1.00 0.00 H new ATOM 211 N GLY A 17 -1.867 -6.384 10.090 1.00 0.00 N ATOM 212 CA GLY A 17 -2.826 -5.312 9.885 1.00 0.00 C ATOM 213 C GLY A 17 -2.145 -4.071 9.301 1.00 0.00 C ATOM 214 O GLY A 17 -2.403 -2.952 9.742 1.00 0.00 O ATOM 0 H GLY A 17 -1.104 -6.409 9.413 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.615 -5.649 9.212 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.301 -5.058 10.832 1.00 0.00 H new ATOM 218 N TYR A 18 -1.290 -4.312 8.319 1.00 0.00 N ATOM 219 CA TYR A 18 -0.570 -3.229 7.670 1.00 0.00 C ATOM 220 C TYR A 18 -1.412 -2.599 6.559 1.00 0.00 C ATOM 221 O TYR A 18 -1.874 -3.294 5.655 1.00 0.00 O ATOM 222 CB TYR A 18 0.678 -3.862 7.052 1.00 0.00 C ATOM 223 CG TYR A 18 1.913 -3.810 7.952 1.00 0.00 C ATOM 224 CD1 TYR A 18 1.864 -4.346 9.223 1.00 0.00 C ATOM 225 CD2 TYR A 18 3.077 -3.228 7.494 1.00 0.00 C ATOM 226 CE1 TYR A 18 3.027 -4.298 10.071 1.00 0.00 C ATOM 227 CE2 TYR A 18 4.241 -3.179 8.342 1.00 0.00 C ATOM 228 CZ TYR A 18 4.158 -3.716 9.588 1.00 0.00 C ATOM 229 OH TYR A 18 5.256 -3.670 10.389 1.00 0.00 O ATOM 0 H TYR A 18 -1.079 -5.242 7.956 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.329 -2.445 8.388 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.462 -4.902 6.808 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.903 -3.355 6.114 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.953 -4.802 9.582 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.116 -2.809 6.499 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.002 -4.714 11.067 1.00 0.00 H new ATOM 0 HE2 TYR A 18 5.158 -2.726 7.996 1.00 0.00 H new ATOM 0 HH TYR A 18 5.990 -3.227 9.913 1.00 0.00 H new ATOM 239 N HIS A 19 -1.587 -1.290 6.663 1.00 0.00 N ATOM 240 CA HIS A 19 -2.366 -0.559 5.678 1.00 0.00 C ATOM 241 C HIS A 19 -1.517 -0.319 4.428 1.00 0.00 C ATOM 242 O HIS A 19 -0.690 0.591 4.400 1.00 0.00 O ATOM 243 CB HIS A 19 -2.920 0.736 6.275 1.00 0.00 C ATOM 244 CG HIS A 19 -3.668 0.543 7.573 1.00 0.00 C ATOM 245 ND1 HIS A 19 -3.452 -0.322 8.606 1.00 0.00 N flip ATOM 246 CD2 HIS A 19 -4.780 1.291 7.916 1.00 0.00 C flip ATOM 247 CE1 HIS A 19 -4.381 -0.111 9.530 1.00 0.00 C flip ATOM 248 NE2 HIS A 19 -5.206 0.888 9.104 1.00 0.00 N flip ATOM 0 H HIS A 19 -1.203 -0.717 7.414 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.230 -1.152 5.380 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.095 1.429 6.442 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.586 1.203 5.549 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.225 2.071 7.317 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -4.469 -0.643 10.466 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.009 1.259 9.611 1.00 0.00 H new ATOM 256 N TYR A 20 -1.750 -1.151 3.424 1.00 0.00 N ATOM 257 CA TYR A 20 -1.017 -1.041 2.174 1.00 0.00 C ATOM 258 C TYR A 20 -1.953 -0.676 1.020 1.00 0.00 C ATOM 259 O TYR A 20 -3.123 -1.055 1.021 1.00 0.00 O ATOM 260 CB TYR A 20 -0.420 -2.425 1.912 1.00 0.00 C ATOM 261 CG TYR A 20 -1.438 -3.460 1.427 1.00 0.00 C ATOM 262 CD1 TYR A 20 -1.995 -3.344 0.170 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.798 -4.510 2.247 1.00 0.00 C ATOM 264 CE1 TYR A 20 -2.952 -4.318 -0.287 1.00 0.00 C ATOM 265 CE2 TYR A 20 -2.755 -5.484 1.791 1.00 0.00 C ATOM 266 CZ TYR A 20 -3.285 -5.340 0.546 1.00 0.00 C ATOM 267 OH TYR A 20 -4.189 -6.260 0.115 1.00 0.00 O ATOM 0 H TYR A 20 -2.437 -1.905 3.451 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.256 -0.263 2.242 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.372 -2.333 1.169 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.044 -2.789 2.829 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.713 -2.522 -0.472 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.362 -4.601 3.231 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.395 -4.239 -1.269 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.046 -6.310 2.423 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.330 -6.933 0.814 1.00 0.00 H new ATOM 277 N TYR A 21 -1.402 0.057 0.063 1.00 0.00 N ATOM 278 CA TYR A 21 -2.173 0.478 -1.094 1.00 0.00 C ATOM 279 C TYR A 21 -1.805 -0.348 -2.328 1.00 0.00 C ATOM 280 O TYR A 21 -0.630 -0.465 -2.673 1.00 0.00 O ATOM 281 CB TYR A 21 -1.796 1.940 -1.343 1.00 0.00 C ATOM 282 CG TYR A 21 -1.998 2.850 -0.130 1.00 0.00 C ATOM 283 CD1 TYR A 21 -3.262 3.303 0.190 1.00 0.00 C ATOM 284 CD2 TYR A 21 -0.916 3.218 0.645 1.00 0.00 C ATOM 285 CE1 TYR A 21 -3.452 4.160 1.332 1.00 0.00 C ATOM 286 CE2 TYR A 21 -1.107 4.074 1.787 1.00 0.00 C ATOM 287 CZ TYR A 21 -2.365 4.503 2.074 1.00 0.00 C ATOM 288 OH TYR A 21 -2.545 5.312 3.152 1.00 0.00 O ATOM 0 H TYR A 21 -0.431 0.370 0.066 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.240 0.346 -0.913 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.751 1.988 -1.650 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.390 2.321 -2.173 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.108 3.015 -0.416 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.073 2.864 0.395 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.435 4.522 1.593 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.270 4.369 2.402 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.382 5.075 3.603 1.00 0.00 H new ATOM 298 N TYR A 22 -2.831 -0.900 -2.959 1.00 0.00 N ATOM 299 CA TYR A 22 -2.630 -1.712 -4.147 1.00 0.00 C ATOM 300 C TYR A 22 -3.065 -0.959 -5.406 1.00 0.00 C ATOM 301 O TYR A 22 -3.793 0.029 -5.322 1.00 0.00 O ATOM 302 CB TYR A 22 -3.520 -2.944 -3.971 1.00 0.00 C ATOM 303 CG TYR A 22 -3.825 -3.683 -5.276 1.00 0.00 C ATOM 304 CD1 TYR A 22 -4.928 -3.330 -6.027 1.00 0.00 C ATOM 305 CD2 TYR A 22 -2.997 -4.702 -5.701 1.00 0.00 C ATOM 306 CE1 TYR A 22 -5.215 -4.026 -7.255 1.00 0.00 C ATOM 307 CE2 TYR A 22 -3.284 -5.397 -6.929 1.00 0.00 C ATOM 308 CZ TYR A 22 -4.379 -5.025 -7.645 1.00 0.00 C ATOM 309 OH TYR A 22 -4.650 -5.682 -8.805 1.00 0.00 O ATOM 0 H TYR A 22 -3.804 -0.801 -2.670 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.577 -1.970 -4.262 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.036 -3.634 -3.280 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.459 -2.638 -3.511 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.576 -2.532 -5.694 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.134 -4.978 -5.113 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.075 -3.760 -7.852 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.644 -6.196 -7.274 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.968 -6.369 -8.959 1.00 0.00 H new ATOM 319 N ASP A 23 -2.601 -1.455 -6.543 1.00 0.00 N ATOM 320 CA ASP A 23 -2.933 -0.841 -7.818 1.00 0.00 C ATOM 321 C ASP A 23 -3.736 -1.833 -8.663 1.00 0.00 C ATOM 322 O ASP A 23 -3.329 -2.981 -8.832 1.00 0.00 O ATOM 323 CB ASP A 23 -1.669 -0.471 -8.597 1.00 0.00 C ATOM 324 CG ASP A 23 -1.393 1.030 -8.706 1.00 0.00 C ATOM 325 OD1 ASP A 23 -2.350 1.801 -8.478 1.00 0.00 O ATOM 326 OD2 ASP A 23 -0.231 1.372 -9.014 1.00 0.00 O ATOM 0 H ASP A 23 -1.998 -2.275 -6.609 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.510 0.062 -7.618 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.813 -0.949 -8.120 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.746 -0.885 -9.602 1.00 0.00 H new ATOM 331 N LEU A 24 -4.861 -1.353 -9.171 1.00 0.00 N ATOM 332 CA LEU A 24 -5.725 -2.183 -9.994 1.00 0.00 C ATOM 333 C LEU A 24 -5.329 -2.023 -11.463 1.00 0.00 C ATOM 334 O LEU A 24 -5.512 -2.940 -12.262 1.00 0.00 O ATOM 335 CB LEU A 24 -7.196 -1.866 -9.715 1.00 0.00 C ATOM 336 CG LEU A 24 -7.493 -0.455 -9.206 1.00 0.00 C ATOM 337 CD1 LEU A 24 -8.917 -0.029 -9.571 1.00 0.00 C ATOM 338 CD2 LEU A 24 -7.232 -0.348 -7.702 1.00 0.00 C ATOM 0 H LEU A 24 -5.195 -0.400 -9.029 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.596 -3.236 -9.742 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.762 -2.026 -10.633 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.568 -2.581 -8.982 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.812 0.237 -9.702 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.103 0.978 -9.197 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -9.034 -0.041 -10.655 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.630 -0.720 -9.121 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.451 0.665 -7.366 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.872 -1.053 -7.171 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.187 -0.580 -7.497 1.00 0.00 H new ATOM 350 N ILE A 25 -4.793 -0.852 -11.774 1.00 0.00 N ATOM 351 CA ILE A 25 -4.370 -0.560 -13.133 1.00 0.00 C ATOM 352 C ILE A 25 -3.775 -1.823 -13.760 1.00 0.00 C ATOM 353 O ILE A 25 -4.343 -2.381 -14.697 1.00 0.00 O ATOM 354 CB ILE A 25 -3.422 0.641 -13.153 1.00 0.00 C ATOM 355 CG1 ILE A 25 -4.123 1.901 -12.644 1.00 0.00 C ATOM 356 CG2 ILE A 25 -2.821 0.842 -14.546 1.00 0.00 C ATOM 357 CD1 ILE A 25 -3.612 2.291 -11.256 1.00 0.00 C ATOM 0 H ILE A 25 -4.642 -0.094 -11.108 1.00 0.00 H new ATOM 0 HA ILE A 25 -5.225 -0.272 -13.744 1.00 0.00 H new ATOM 0 HB ILE A 25 -2.596 0.435 -12.473 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.954 2.722 -13.341 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.199 1.732 -12.605 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.151 1.702 -14.533 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.262 -0.049 -14.833 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.621 1.016 -15.266 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.127 3.190 -10.918 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.804 1.478 -10.556 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.540 2.483 -11.304 1.00 0.00 H new ATOM 369 N SER A 26 -2.640 -2.237 -13.216 1.00 0.00 N ATOM 370 CA SER A 26 -1.962 -3.423 -13.710 1.00 0.00 C ATOM 371 C SER A 26 -1.811 -4.447 -12.583 1.00 0.00 C ATOM 372 O SER A 26 -1.936 -5.649 -12.810 1.00 0.00 O ATOM 373 CB SER A 26 -0.593 -3.072 -14.295 1.00 0.00 C ATOM 374 OG SER A 26 -0.523 -3.347 -15.692 1.00 0.00 O ATOM 0 H SER A 26 -2.173 -1.772 -12.438 1.00 0.00 H new ATOM 0 HA SER A 26 -2.567 -3.855 -14.507 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.385 -2.016 -14.122 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.180 -3.638 -13.775 1.00 0.00 H new ATOM 0 HG SER A 26 0.366 -3.108 -16.028 1.00 0.00 H new ATOM 380 N GLY A 27 -1.544 -3.932 -11.391 1.00 0.00 N ATOM 381 CA GLY A 27 -1.374 -4.787 -10.228 1.00 0.00 C ATOM 382 C GLY A 27 -0.090 -4.436 -9.473 1.00 0.00 C ATOM 383 O GLY A 27 0.736 -5.307 -9.208 1.00 0.00 O ATOM 0 H GLY A 27 -1.441 -2.934 -11.206 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.232 -4.679 -9.564 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.343 -5.831 -10.541 1.00 0.00 H new ATOM 387 N ALA A 28 0.036 -3.158 -9.147 1.00 0.00 N ATOM 388 CA ALA A 28 1.205 -2.681 -8.428 1.00 0.00 C ATOM 389 C ALA A 28 0.883 -2.606 -6.934 1.00 0.00 C ATOM 390 O ALA A 28 -0.284 -2.621 -6.545 1.00 0.00 O ATOM 391 CB ALA A 28 1.640 -1.330 -8.999 1.00 0.00 C ATOM 0 H ALA A 28 -0.652 -2.438 -9.368 1.00 0.00 H new ATOM 0 HA ALA A 28 2.040 -3.371 -8.552 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.517 -0.972 -8.459 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.885 -1.443 -10.055 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.828 -0.611 -8.890 1.00 0.00 H new ATOM 397 N SER A 29 1.938 -2.526 -6.137 1.00 0.00 N ATOM 398 CA SER A 29 1.783 -2.448 -4.694 1.00 0.00 C ATOM 399 C SER A 29 2.866 -1.547 -4.099 1.00 0.00 C ATOM 400 O SER A 29 3.970 -1.459 -4.635 1.00 0.00 O ATOM 401 CB SER A 29 1.841 -3.839 -4.059 1.00 0.00 C ATOM 402 OG SER A 29 3.173 -4.342 -3.998 1.00 0.00 O ATOM 0 H SER A 29 2.904 -2.513 -6.463 1.00 0.00 H new ATOM 0 HA SER A 29 0.805 -2.019 -4.477 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.423 -3.796 -3.053 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.220 -4.526 -4.633 1.00 0.00 H new ATOM 0 HG SER A 29 3.168 -5.231 -3.585 1.00 0.00 H new ATOM 408 N GLN A 30 2.513 -0.899 -2.998 1.00 0.00 N ATOM 409 CA GLN A 30 3.442 -0.008 -2.324 1.00 0.00 C ATOM 410 C GLN A 30 2.963 0.279 -0.899 1.00 0.00 C ATOM 411 O GLN A 30 1.762 0.278 -0.632 1.00 0.00 O ATOM 412 CB GLN A 30 3.625 1.291 -3.112 1.00 0.00 C ATOM 413 CG GLN A 30 4.040 2.438 -2.189 1.00 0.00 C ATOM 414 CD GLN A 30 4.597 3.615 -2.994 1.00 0.00 C ATOM 415 OE1 GLN A 30 4.207 4.806 -2.550 1.00 0.00 O flip ATOM 416 NE2 GLN A 30 5.331 3.451 -3.954 1.00 0.00 N flip ATOM 0 H GLN A 30 1.597 -0.973 -2.556 1.00 0.00 H new ATOM 0 HA GLN A 30 4.412 -0.501 -2.268 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.381 1.149 -3.884 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.695 1.546 -3.620 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.182 2.767 -1.603 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.792 2.087 -1.483 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.591 2.508 -4.242 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.685 4.257 -4.469 1.00 0.00 H new ATOM 425 N TRP A 31 3.927 0.516 -0.022 1.00 0.00 N ATOM 426 CA TRP A 31 3.619 0.803 1.369 1.00 0.00 C ATOM 427 C TRP A 31 3.146 2.255 1.458 1.00 0.00 C ATOM 428 O TRP A 31 2.042 2.524 1.930 1.00 0.00 O ATOM 429 CB TRP A 31 4.821 0.509 2.269 1.00 0.00 C ATOM 430 CG TRP A 31 5.477 -0.848 2.008 1.00 0.00 C ATOM 431 CD1 TRP A 31 6.762 -1.104 1.730 1.00 0.00 C ATOM 432 CD2 TRP A 31 4.822 -2.134 2.013 1.00 0.00 C ATOM 433 NE1 TRP A 31 6.983 -2.454 1.555 1.00 0.00 N ATOM 434 CE2 TRP A 31 5.766 -3.101 1.733 1.00 0.00 C ATOM 435 CE3 TRP A 31 3.477 -2.470 2.246 1.00 0.00 C ATOM 436 CZ2 TRP A 31 5.466 -4.467 1.660 1.00 0.00 C ATOM 437 CZ3 TRP A 31 3.193 -3.839 2.170 1.00 0.00 C ATOM 438 CH2 TRP A 31 4.132 -4.824 1.889 1.00 0.00 C ATOM 0 H TRP A 31 4.922 0.515 -0.247 1.00 0.00 H new ATOM 0 HA TRP A 31 2.821 0.154 1.729 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.565 1.293 2.131 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.501 0.552 3.310 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.529 -0.348 1.653 1.00 0.00 H new ATOM 0 HE1 TRP A 31 7.876 -2.896 1.335 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.722 -1.730 2.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 6.223 -5.205 1.439 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 2.173 -4.151 2.342 1.00 0.00 H new ATOM 0 HH2 TRP A 31 3.834 -5.861 1.847 1.00 0.00 H new ATOM 449 N GLU A 32 4.004 3.153 0.998 1.00 0.00 N ATOM 450 CA GLU A 32 3.688 4.571 1.020 1.00 0.00 C ATOM 451 C GLU A 32 2.386 4.836 0.261 1.00 0.00 C ATOM 452 O GLU A 32 1.829 3.931 -0.358 1.00 0.00 O ATOM 453 CB GLU A 32 4.838 5.398 0.442 1.00 0.00 C ATOM 454 CG GLU A 32 5.401 6.361 1.489 1.00 0.00 C ATOM 455 CD GLU A 32 5.740 7.716 0.863 1.00 0.00 C ATOM 456 OE1 GLU A 32 4.975 8.134 -0.033 1.00 0.00 O ATOM 457 OE2 GLU A 32 6.756 8.302 1.294 1.00 0.00 O ATOM 0 H GLU A 32 4.919 2.926 0.607 1.00 0.00 H new ATOM 0 HA GLU A 32 3.550 4.877 2.057 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.628 4.734 0.092 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.487 5.960 -0.423 1.00 0.00 H new ATOM 0 HG2 GLU A 32 4.674 6.498 2.290 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.295 5.931 1.940 1.00 0.00 H new ATOM 464 N LYS A 33 1.940 6.082 0.333 1.00 0.00 N ATOM 465 CA LYS A 33 0.714 6.478 -0.339 1.00 0.00 C ATOM 466 C LYS A 33 1.032 6.862 -1.786 1.00 0.00 C ATOM 467 O LYS A 33 1.990 7.590 -2.042 1.00 0.00 O ATOM 468 CB LYS A 33 0.003 7.580 0.448 1.00 0.00 C ATOM 469 CG LYS A 33 -1.464 7.695 0.028 1.00 0.00 C ATOM 470 CD LYS A 33 -2.126 8.913 0.675 1.00 0.00 C ATOM 471 CE LYS A 33 -2.285 8.713 2.184 1.00 0.00 C ATOM 472 NZ LYS A 33 -1.934 9.954 2.910 1.00 0.00 N ATOM 0 H LYS A 33 2.406 6.830 0.846 1.00 0.00 H new ATOM 0 HA LYS A 33 0.014 5.644 -0.377 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.064 7.367 1.515 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.508 8.532 0.284 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.530 7.774 -1.057 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.000 6.790 0.315 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.526 9.802 0.484 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.103 9.084 0.222 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.312 8.428 2.413 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.646 7.896 2.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.047 9.802 3.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.947 10.209 2.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.561 10.725 2.603 1.00 0.00 H new ATOM 486 N PRO A 34 0.189 6.343 -2.717 1.00 0.00 N ATOM 487 CA PRO A 34 0.371 6.624 -4.131 1.00 0.00 C ATOM 488 C PRO A 34 -0.077 8.047 -4.469 1.00 0.00 C ATOM 489 O PRO A 34 -1.237 8.402 -4.263 1.00 0.00 O ATOM 490 CB PRO A 34 -0.439 5.559 -4.852 1.00 0.00 C ATOM 491 CG PRO A 34 -1.414 5.009 -3.823 1.00 0.00 C ATOM 492 CD PRO A 34 -0.955 5.476 -2.451 1.00 0.00 C ATOM 0 HA PRO A 34 1.417 6.584 -4.436 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -0.969 5.982 -5.705 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.208 4.771 -5.238 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.425 5.362 -4.028 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.441 3.920 -3.866 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.747 6.014 -1.931 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.674 4.633 -1.819 1.00 0.00 H new ATOM 500 N GLU A 35 0.865 8.824 -4.982 1.00 0.00 N ATOM 501 CA GLU A 35 0.582 10.201 -5.351 1.00 0.00 C ATOM 502 C GLU A 35 -0.717 10.278 -6.156 1.00 0.00 C ATOM 503 O GLU A 35 -0.737 9.948 -7.341 1.00 0.00 O ATOM 504 CB GLU A 35 1.748 10.811 -6.130 1.00 0.00 C ATOM 505 CG GLU A 35 1.829 12.322 -5.903 1.00 0.00 C ATOM 506 CD GLU A 35 2.593 13.007 -7.038 1.00 0.00 C ATOM 507 OE1 GLU A 35 3.834 13.092 -6.916 1.00 0.00 O ATOM 508 OE2 GLU A 35 1.919 13.431 -8.001 1.00 0.00 O ATOM 0 H GLU A 35 1.826 8.526 -5.151 1.00 0.00 H new ATOM 0 HA GLU A 35 0.456 10.783 -4.438 1.00 0.00 H new ATOM 0 HB2 GLU A 35 2.682 10.343 -5.820 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.626 10.606 -7.194 1.00 0.00 H new ATOM 0 HG2 GLU A 35 0.824 12.737 -5.834 1.00 0.00 H new ATOM 0 HG3 GLU A 35 2.323 12.525 -4.953 1.00 0.00 H new ATOM 515 N GLY A 36 -1.769 10.716 -5.482 1.00 0.00 N ATOM 516 CA GLY A 36 -3.069 10.841 -6.120 1.00 0.00 C ATOM 517 C GLY A 36 -4.179 10.307 -5.213 1.00 0.00 C ATOM 518 O GLY A 36 -5.297 10.819 -5.227 1.00 0.00 O ATOM 0 H GLY A 36 -1.748 10.989 -4.499 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.262 11.887 -6.359 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.070 10.293 -7.062 1.00 0.00 H new ATOM 522 N PHE A 37 -3.831 9.285 -4.445 1.00 0.00 N ATOM 523 CA PHE A 37 -4.784 8.676 -3.533 1.00 0.00 C ATOM 524 C PHE A 37 -5.545 9.742 -2.742 1.00 0.00 C ATOM 525 O PHE A 37 -6.769 9.831 -2.831 1.00 0.00 O ATOM 526 CB PHE A 37 -3.982 7.811 -2.559 1.00 0.00 C ATOM 527 CG PHE A 37 -4.823 6.781 -1.803 1.00 0.00 C ATOM 528 CD1 PHE A 37 -5.359 5.721 -2.467 1.00 0.00 C ATOM 529 CD2 PHE A 37 -5.035 6.924 -0.467 1.00 0.00 C ATOM 530 CE1 PHE A 37 -6.139 4.765 -1.765 1.00 0.00 C ATOM 531 CE2 PHE A 37 -5.816 5.968 0.234 1.00 0.00 C ATOM 532 CZ PHE A 37 -6.351 4.908 -0.430 1.00 0.00 C ATOM 0 H PHE A 37 -2.902 8.863 -4.436 1.00 0.00 H new ATOM 0 HA PHE A 37 -5.512 8.089 -4.094 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.199 7.291 -3.111 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.486 8.460 -1.837 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.191 5.607 -3.528 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.609 7.765 0.060 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.564 3.924 -2.292 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -5.985 6.082 1.294 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.944 4.180 0.104 1.00 0.00 H new