USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=11 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 160:sc= -0.174 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= -4.8! C(o=-7.9!,f=-4.8!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= -0.581 USER MOD Single : A 22 TYR OH : rot 150:sc= -0.117 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -1.3 F(o=-2.8!,f=-1.3) USER MOD Single : A 33 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.0875) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -4.902 8.371 -10.798 1.00 0.00 N ATOM 60 CA GLY A 7 -4.364 7.149 -10.225 1.00 0.00 C ATOM 61 C GLY A 7 -5.488 6.226 -9.747 1.00 0.00 C ATOM 62 O GLY A 7 -6.589 6.686 -9.448 1.00 0.00 O ATOM 0 HA2 GLY A 7 -3.755 6.632 -10.967 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.709 7.393 -9.389 1.00 0.00 H new ATOM 66 N ARG A 8 -5.171 4.941 -9.691 1.00 0.00 N ATOM 67 CA ARG A 8 -6.140 3.950 -9.255 1.00 0.00 C ATOM 68 C ARG A 8 -5.515 3.019 -8.213 1.00 0.00 C ATOM 69 O ARG A 8 -4.765 2.108 -8.560 1.00 0.00 O ATOM 70 CB ARG A 8 -6.645 3.117 -10.435 1.00 0.00 C ATOM 71 CG ARG A 8 -6.467 3.871 -11.754 1.00 0.00 C ATOM 72 CD ARG A 8 -7.431 5.056 -11.843 1.00 0.00 C ATOM 73 NE ARG A 8 -8.257 4.945 -13.066 1.00 0.00 N ATOM 74 CZ ARG A 8 -8.892 5.977 -13.640 1.00 0.00 C ATOM 75 NH1 ARG A 8 -8.800 7.202 -13.104 1.00 0.00 N ATOM 76 NH2 ARG A 8 -9.619 5.783 -14.748 1.00 0.00 N ATOM 0 H ARG A 8 -4.257 4.563 -9.940 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.983 4.482 -8.813 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.103 2.172 -10.476 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.698 2.875 -10.290 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.440 4.226 -11.838 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.640 3.194 -12.590 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.072 5.081 -10.962 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.871 5.991 -11.856 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.349 4.026 -13.499 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.247 7.349 -12.260 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.283 7.987 -13.540 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.689 4.850 -15.155 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.102 6.568 -15.185 1.00 0.00 H new ATOM 90 N TRP A 9 -5.848 3.280 -6.958 1.00 0.00 N ATOM 91 CA TRP A 9 -5.329 2.478 -5.863 1.00 0.00 C ATOM 92 C TRP A 9 -6.476 2.213 -4.886 1.00 0.00 C ATOM 93 O TRP A 9 -7.552 2.794 -5.015 1.00 0.00 O ATOM 94 CB TRP A 9 -4.127 3.159 -5.205 1.00 0.00 C ATOM 95 CG TRP A 9 -3.017 3.544 -6.185 1.00 0.00 C ATOM 96 CD1 TRP A 9 -3.090 4.383 -7.227 1.00 0.00 C ATOM 97 CD2 TRP A 9 -1.655 3.067 -6.171 1.00 0.00 C ATOM 98 NE1 TRP A 9 -1.880 4.481 -7.883 1.00 0.00 N ATOM 99 CE2 TRP A 9 -0.979 3.656 -7.220 1.00 0.00 C ATOM 100 CE3 TRP A 9 -1.014 2.169 -5.299 1.00 0.00 C ATOM 101 CZ2 TRP A 9 0.371 3.411 -7.497 1.00 0.00 C ATOM 102 CZ3 TRP A 9 0.335 1.934 -5.589 1.00 0.00 C ATOM 103 CH2 TRP A 9 1.030 2.519 -6.642 1.00 0.00 C ATOM 0 H TRP A 9 -6.471 4.036 -6.675 1.00 0.00 H new ATOM 0 HA TRP A 9 -4.956 1.521 -6.229 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -4.468 4.056 -4.688 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.714 2.492 -4.448 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.984 4.916 -7.517 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.683 5.054 -8.704 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.523 1.698 -4.471 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.877 3.884 -8.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 0.874 1.250 -4.950 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.073 2.287 -6.800 1.00 0.00 H new ATOM 114 N VAL A 10 -6.206 1.336 -3.930 1.00 0.00 N ATOM 115 CA VAL A 10 -7.202 0.988 -2.931 1.00 0.00 C ATOM 116 C VAL A 10 -6.500 0.655 -1.613 1.00 0.00 C ATOM 117 O VAL A 10 -5.561 -0.138 -1.588 1.00 0.00 O ATOM 118 CB VAL A 10 -8.081 -0.154 -3.445 1.00 0.00 C ATOM 119 CG1 VAL A 10 -9.292 0.387 -4.207 1.00 0.00 C ATOM 120 CG2 VAL A 10 -7.273 -1.120 -4.314 1.00 0.00 C ATOM 0 H VAL A 10 -5.312 0.856 -3.826 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.866 1.832 -2.742 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.449 -0.708 -2.581 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.900 -0.445 -4.562 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.888 1.015 -3.545 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.952 0.977 -5.058 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -7.922 -1.922 -4.666 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.862 -0.583 -5.169 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.459 -1.544 -3.726 1.00 0.00 H new ATOM 130 N GLU A 11 -6.984 1.278 -0.548 1.00 0.00 N ATOM 131 CA GLU A 11 -6.415 1.058 0.771 1.00 0.00 C ATOM 132 C GLU A 11 -7.047 -0.173 1.423 1.00 0.00 C ATOM 133 O GLU A 11 -8.269 -0.316 1.434 1.00 0.00 O ATOM 134 CB GLU A 11 -6.586 2.295 1.655 1.00 0.00 C ATOM 135 CG GLU A 11 -5.899 2.102 3.008 1.00 0.00 C ATOM 136 CD GLU A 11 -5.863 3.412 3.797 1.00 0.00 C ATOM 137 OE1 GLU A 11 -6.850 4.170 3.683 1.00 0.00 O ATOM 138 OE2 GLU A 11 -4.850 3.626 4.497 1.00 0.00 O ATOM 0 H GLU A 11 -7.764 1.935 -0.572 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.346 0.877 0.659 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.167 3.167 1.152 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.647 2.494 1.807 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.428 1.342 3.583 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.883 1.737 2.855 1.00 0.00 H new ATOM 145 N GLY A 12 -6.187 -1.031 1.950 1.00 0.00 N ATOM 146 CA GLY A 12 -6.645 -2.246 2.602 1.00 0.00 C ATOM 147 C GLY A 12 -5.792 -2.564 3.832 1.00 0.00 C ATOM 148 O GLY A 12 -5.409 -1.662 4.576 1.00 0.00 O ATOM 0 H GLY A 12 -5.174 -0.909 1.939 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.688 -2.133 2.898 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.601 -3.078 1.900 1.00 0.00 H new ATOM 152 N ILE A 13 -5.520 -3.848 4.007 1.00 0.00 N ATOM 153 CA ILE A 13 -4.719 -4.296 5.134 1.00 0.00 C ATOM 154 C ILE A 13 -3.946 -5.556 4.737 1.00 0.00 C ATOM 155 O ILE A 13 -4.334 -6.257 3.804 1.00 0.00 O ATOM 156 CB ILE A 13 -5.595 -4.478 6.375 1.00 0.00 C ATOM 157 CG1 ILE A 13 -6.140 -3.135 6.864 1.00 0.00 C ATOM 158 CG2 ILE A 13 -4.838 -5.225 7.476 1.00 0.00 C ATOM 159 CD1 ILE A 13 -5.003 -2.212 7.309 1.00 0.00 C ATOM 0 H ILE A 13 -5.840 -4.593 3.388 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.981 -3.540 5.401 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.453 -5.092 6.100 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.710 -2.658 6.067 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.827 -3.298 7.694 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.483 -5.341 8.347 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.541 -6.208 7.111 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.950 -4.658 7.756 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.417 -1.264 7.652 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.450 -2.682 8.122 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.331 -2.032 6.470 1.00 0.00 H new ATOM 171 N THR A 14 -2.867 -5.803 5.464 1.00 0.00 N ATOM 172 CA THR A 14 -2.036 -6.966 5.199 1.00 0.00 C ATOM 173 C THR A 14 -2.127 -7.961 6.357 1.00 0.00 C ATOM 174 O THR A 14 -2.994 -7.837 7.221 1.00 0.00 O ATOM 175 CB THR A 14 -0.612 -6.477 4.928 1.00 0.00 C ATOM 176 OG1 THR A 14 -0.126 -6.093 6.211 1.00 0.00 O ATOM 177 CG2 THR A 14 -0.582 -5.181 4.115 1.00 0.00 C ATOM 0 H THR A 14 -2.548 -5.218 6.237 1.00 0.00 H new ATOM 0 HA THR A 14 -2.382 -7.508 4.319 1.00 0.00 H new ATOM 0 HB THR A 14 -0.058 -7.251 4.397 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.854 -6.072 6.197 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.452 -4.878 3.951 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.069 -5.343 3.154 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.107 -4.397 4.660 1.00 0.00 H new ATOM 185 N SER A 15 -1.220 -8.926 6.338 1.00 0.00 N ATOM 186 CA SER A 15 -1.186 -9.943 7.376 1.00 0.00 C ATOM 187 C SER A 15 -1.337 -9.291 8.752 1.00 0.00 C ATOM 188 O SER A 15 -2.449 -9.156 9.260 1.00 0.00 O ATOM 189 CB SER A 15 0.110 -10.753 7.312 1.00 0.00 C ATOM 190 OG SER A 15 -0.082 -12.018 6.684 1.00 0.00 O ATOM 0 H SER A 15 -0.502 -9.026 5.620 1.00 0.00 H new ATOM 0 HA SER A 15 -2.018 -10.627 7.211 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.864 -10.187 6.765 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.494 -10.904 8.321 1.00 0.00 H new ATOM 0 HG SER A 15 0.769 -12.504 6.661 1.00 0.00 H new ATOM 196 N GLU A 16 -0.202 -8.904 9.315 1.00 0.00 N ATOM 197 CA GLU A 16 -0.194 -8.270 10.622 1.00 0.00 C ATOM 198 C GLU A 16 -1.405 -7.347 10.772 1.00 0.00 C ATOM 199 O GLU A 16 -2.232 -7.541 11.662 1.00 0.00 O ATOM 200 CB GLU A 16 1.111 -7.504 10.852 1.00 0.00 C ATOM 201 CG GLU A 16 2.058 -8.294 11.757 1.00 0.00 C ATOM 202 CD GLU A 16 2.075 -7.713 13.173 1.00 0.00 C ATOM 203 OE1 GLU A 16 0.971 -7.576 13.743 1.00 0.00 O ATOM 204 OE2 GLU A 16 3.191 -7.420 13.653 1.00 0.00 O ATOM 0 H GLU A 16 0.718 -9.017 8.890 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.259 -9.049 11.382 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.595 -7.308 9.895 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.894 -6.536 11.303 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.747 -9.338 11.792 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.065 -8.275 11.340 1.00 0.00 H new ATOM 211 N GLY A 17 -1.471 -6.362 9.888 1.00 0.00 N ATOM 212 CA GLY A 17 -2.567 -5.409 9.911 1.00 0.00 C ATOM 213 C GLY A 17 -2.089 -4.013 9.505 1.00 0.00 C ATOM 214 O GLY A 17 -2.453 -3.021 10.134 1.00 0.00 O ATOM 0 H GLY A 17 -0.783 -6.204 9.152 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.355 -5.739 9.234 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.001 -5.372 10.910 1.00 0.00 H new ATOM 218 N TYR A 18 -1.280 -3.982 8.456 1.00 0.00 N ATOM 219 CA TYR A 18 -0.748 -2.724 7.959 1.00 0.00 C ATOM 220 C TYR A 18 -1.580 -2.202 6.787 1.00 0.00 C ATOM 221 O TYR A 18 -1.950 -2.964 5.895 1.00 0.00 O ATOM 222 CB TYR A 18 0.668 -3.031 7.467 1.00 0.00 C ATOM 223 CG TYR A 18 1.652 -3.385 8.583 1.00 0.00 C ATOM 224 CD1 TYR A 18 2.212 -2.386 9.353 1.00 0.00 C ATOM 225 CD2 TYR A 18 1.980 -4.705 8.821 1.00 0.00 C ATOM 226 CE1 TYR A 18 3.139 -2.719 10.403 1.00 0.00 C ATOM 227 CE2 TYR A 18 2.907 -5.038 9.872 1.00 0.00 C ATOM 228 CZ TYR A 18 3.440 -4.029 10.611 1.00 0.00 C ATOM 229 OH TYR A 18 4.315 -4.344 11.604 1.00 0.00 O ATOM 0 H TYR A 18 -0.980 -4.807 7.937 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.764 -1.965 8.741 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.624 -3.859 6.759 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.048 -2.166 6.923 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.955 -1.354 9.168 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.542 -5.487 8.219 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.585 -1.946 11.012 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.173 -6.066 10.069 1.00 0.00 H new ATOM 0 HH TYR A 18 4.435 -5.316 11.638 1.00 0.00 H new ATOM 239 N HIS A 19 -1.852 -0.905 6.827 1.00 0.00 N ATOM 240 CA HIS A 19 -2.634 -0.272 5.779 1.00 0.00 C ATOM 241 C HIS A 19 -1.765 -0.080 4.535 1.00 0.00 C ATOM 242 O HIS A 19 -0.983 0.867 4.459 1.00 0.00 O ATOM 243 CB HIS A 19 -3.253 1.035 6.278 1.00 0.00 C ATOM 244 CG HIS A 19 -4.046 0.891 7.555 1.00 0.00 C ATOM 245 ND1 HIS A 19 -3.910 0.020 8.595 1.00 0.00 N flip ATOM 246 CD2 HIS A 19 -5.121 1.706 7.865 1.00 0.00 C flip ATOM 247 CE1 HIS A 19 -4.851 0.288 9.493 1.00 0.00 C flip ATOM 248 NE2 HIS A 19 -5.603 1.333 9.041 1.00 0.00 N flip ATOM 0 H HIS A 19 -1.545 -0.276 7.569 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.467 -0.918 5.501 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.458 1.764 6.436 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.904 1.436 5.501 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.502 2.510 7.252 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -4.997 -0.235 10.427 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.397 1.753 9.524 1.00 0.00 H new ATOM 256 N TYR A 20 -1.931 -0.993 3.589 1.00 0.00 N ATOM 257 CA TYR A 20 -1.171 -0.936 2.352 1.00 0.00 C ATOM 258 C TYR A 20 -2.049 -0.465 1.191 1.00 0.00 C ATOM 259 O TYR A 20 -3.274 -0.437 1.305 1.00 0.00 O ATOM 260 CB TYR A 20 -0.707 -2.368 2.076 1.00 0.00 C ATOM 261 CG TYR A 20 -1.750 -3.235 1.369 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.786 -3.794 2.090 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.656 -3.459 0.011 1.00 0.00 C ATOM 264 CE1 TYR A 20 -3.768 -4.610 1.426 1.00 0.00 C ATOM 265 CE2 TYR A 20 -2.638 -4.276 -0.654 1.00 0.00 C ATOM 266 CZ TYR A 20 -3.646 -4.811 0.086 1.00 0.00 C ATOM 267 OH TYR A 20 -4.573 -5.582 -0.542 1.00 0.00 O ATOM 0 H TYR A 20 -2.581 -1.776 3.654 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.340 -0.237 2.444 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.196 -2.335 1.467 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.437 -2.840 3.021 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.860 -3.619 3.153 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.846 -3.022 -0.554 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.583 -5.053 1.979 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.575 -4.460 -1.716 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.360 -5.637 -1.497 1.00 0.00 H new ATOM 277 N TYR A 21 -1.389 -0.106 0.100 1.00 0.00 N ATOM 278 CA TYR A 21 -2.094 0.363 -1.081 1.00 0.00 C ATOM 279 C TYR A 21 -1.757 -0.499 -2.300 1.00 0.00 C ATOM 280 O TYR A 21 -0.590 -0.801 -2.547 1.00 0.00 O ATOM 281 CB TYR A 21 -1.601 1.789 -1.329 1.00 0.00 C ATOM 282 CG TYR A 21 -1.715 2.707 -0.110 1.00 0.00 C ATOM 283 CD1 TYR A 21 -2.935 2.881 0.511 1.00 0.00 C ATOM 284 CD2 TYR A 21 -0.597 3.361 0.369 1.00 0.00 C ATOM 285 CE1 TYR A 21 -3.042 3.745 1.659 1.00 0.00 C ATOM 286 CE2 TYR A 21 -0.705 4.225 1.516 1.00 0.00 C ATOM 287 CZ TYR A 21 -1.922 4.374 2.104 1.00 0.00 C ATOM 288 OH TYR A 21 -2.023 5.190 3.188 1.00 0.00 O ATOM 0 H TYR A 21 -0.373 -0.130 0.009 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.172 0.314 -0.928 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.559 1.752 -1.647 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.171 2.222 -2.152 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.809 2.370 0.137 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.358 3.225 -0.116 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.991 3.890 2.155 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.161 4.743 1.901 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.144 5.571 3.394 1.00 0.00 H new ATOM 298 N TYR A 22 -2.799 -0.872 -3.028 1.00 0.00 N ATOM 299 CA TYR A 22 -2.628 -1.693 -4.214 1.00 0.00 C ATOM 300 C TYR A 22 -2.944 -0.897 -5.482 1.00 0.00 C ATOM 301 O TYR A 22 -3.486 0.204 -5.409 1.00 0.00 O ATOM 302 CB TYR A 22 -3.632 -2.840 -4.082 1.00 0.00 C ATOM 303 CG TYR A 22 -3.984 -3.515 -5.409 1.00 0.00 C ATOM 304 CD1 TYR A 22 -3.174 -4.513 -5.911 1.00 0.00 C ATOM 305 CD2 TYR A 22 -5.111 -3.126 -6.104 1.00 0.00 C ATOM 306 CE1 TYR A 22 -3.505 -5.149 -7.160 1.00 0.00 C ATOM 307 CE2 TYR A 22 -5.442 -3.761 -7.353 1.00 0.00 C ATOM 308 CZ TYR A 22 -4.623 -4.742 -7.820 1.00 0.00 C ATOM 309 OH TYR A 22 -4.935 -5.342 -8.999 1.00 0.00 O ATOM 0 H TYR A 22 -3.765 -0.621 -2.819 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.599 -2.045 -4.292 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.225 -3.589 -3.402 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.546 -2.459 -3.627 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.292 -4.817 -5.367 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.745 -2.345 -5.711 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.880 -5.932 -7.564 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.321 -3.465 -7.907 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.907 -5.339 -9.121 1.00 0.00 H new ATOM 319 N ASP A 23 -2.592 -1.487 -6.616 1.00 0.00 N ATOM 320 CA ASP A 23 -2.832 -0.847 -7.898 1.00 0.00 C ATOM 321 C ASP A 23 -3.622 -1.798 -8.798 1.00 0.00 C ATOM 322 O ASP A 23 -3.219 -2.942 -9.004 1.00 0.00 O ATOM 323 CB ASP A 23 -1.515 -0.514 -8.602 1.00 0.00 C ATOM 324 CG ASP A 23 -1.181 0.977 -8.680 1.00 0.00 C ATOM 325 OD1 ASP A 23 -2.136 1.778 -8.580 1.00 0.00 O ATOM 326 OD2 ASP A 23 0.021 1.282 -8.838 1.00 0.00 O ATOM 0 H ASP A 23 -2.143 -2.401 -6.673 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.387 0.073 -7.717 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.704 -1.026 -8.084 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.550 -0.916 -9.614 1.00 0.00 H new ATOM 331 N LEU A 24 -4.734 -1.290 -9.310 1.00 0.00 N ATOM 332 CA LEU A 24 -5.585 -2.081 -10.183 1.00 0.00 C ATOM 333 C LEU A 24 -5.142 -1.883 -11.634 1.00 0.00 C ATOM 334 O LEU A 24 -5.332 -2.765 -12.471 1.00 0.00 O ATOM 335 CB LEU A 24 -7.058 -1.749 -9.939 1.00 0.00 C ATOM 336 CG LEU A 24 -7.353 -0.337 -9.429 1.00 0.00 C ATOM 337 CD1 LEU A 24 -8.742 0.127 -9.871 1.00 0.00 C ATOM 338 CD2 LEU A 24 -7.176 -0.254 -7.911 1.00 0.00 C ATOM 0 H LEU A 24 -5.065 -0.341 -9.137 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.480 -3.143 -9.959 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.603 -1.898 -10.871 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.456 -2.464 -9.219 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.629 0.345 -9.875 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.926 1.133 -9.495 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.795 0.131 -10.960 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.496 -0.552 -9.474 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.392 0.760 -7.574 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.860 -0.950 -7.426 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.150 -0.512 -7.650 1.00 0.00 H new ATOM 350 N ILE A 25 -4.561 -0.720 -11.889 1.00 0.00 N ATOM 351 CA ILE A 25 -4.090 -0.395 -13.225 1.00 0.00 C ATOM 352 C ILE A 25 -3.497 -1.649 -13.871 1.00 0.00 C ATOM 353 O ILE A 25 -4.046 -2.172 -14.839 1.00 0.00 O ATOM 354 CB ILE A 25 -3.123 0.790 -13.179 1.00 0.00 C ATOM 355 CG1 ILE A 25 -3.816 2.042 -12.639 1.00 0.00 C ATOM 356 CG2 ILE A 25 -2.488 1.032 -14.549 1.00 0.00 C ATOM 357 CD1 ILE A 25 -3.388 2.327 -11.197 1.00 0.00 C ATOM 0 H ILE A 25 -4.406 0.009 -11.193 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.920 -0.074 -13.854 1.00 0.00 H new ATOM 0 HB ILE A 25 -2.316 0.546 -12.489 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.573 2.897 -13.270 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.897 1.911 -12.682 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.805 1.879 -14.489 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.937 0.143 -14.857 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.269 1.246 -15.279 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.895 3.222 -10.837 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.654 1.480 -10.564 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.310 2.482 -11.161 1.00 0.00 H new ATOM 369 N SER A 26 -2.383 -2.094 -13.308 1.00 0.00 N ATOM 370 CA SER A 26 -1.709 -3.277 -13.817 1.00 0.00 C ATOM 371 C SER A 26 -1.593 -4.329 -12.713 1.00 0.00 C ATOM 372 O SER A 26 -1.735 -5.523 -12.971 1.00 0.00 O ATOM 373 CB SER A 26 -0.324 -2.928 -14.365 1.00 0.00 C ATOM 374 OG SER A 26 -0.237 -3.139 -15.772 1.00 0.00 O ATOM 0 H SER A 26 -1.930 -1.657 -12.505 1.00 0.00 H new ATOM 0 HA SER A 26 -2.303 -3.683 -14.636 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.097 -1.886 -14.140 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.429 -3.534 -13.860 1.00 0.00 H new ATOM 0 HG SER A 26 0.662 -2.903 -16.083 1.00 0.00 H new ATOM 380 N GLY A 27 -1.337 -3.848 -11.505 1.00 0.00 N ATOM 381 CA GLY A 27 -1.201 -4.732 -10.360 1.00 0.00 C ATOM 382 C GLY A 27 0.093 -4.445 -9.596 1.00 0.00 C ATOM 383 O GLY A 27 0.900 -5.346 -9.374 1.00 0.00 O ATOM 0 H GLY A 27 -1.220 -2.857 -11.294 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.056 -4.606 -9.695 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.208 -5.769 -10.694 1.00 0.00 H new ATOM 387 N ALA A 28 0.250 -3.185 -9.215 1.00 0.00 N ATOM 388 CA ALA A 28 1.432 -2.768 -8.480 1.00 0.00 C ATOM 389 C ALA A 28 1.114 -2.741 -6.984 1.00 0.00 C ATOM 390 O ALA A 28 -0.043 -2.879 -6.589 1.00 0.00 O ATOM 391 CB ALA A 28 1.903 -1.408 -9.001 1.00 0.00 C ATOM 0 H ALA A 28 -0.421 -2.440 -9.402 1.00 0.00 H new ATOM 0 HA ALA A 28 2.247 -3.475 -8.631 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.790 -1.095 -8.450 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.144 -1.488 -10.061 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.111 -0.672 -8.863 1.00 0.00 H new ATOM 397 N SER A 29 2.161 -2.562 -6.192 1.00 0.00 N ATOM 398 CA SER A 29 2.008 -2.515 -4.748 1.00 0.00 C ATOM 399 C SER A 29 3.100 -1.637 -4.134 1.00 0.00 C ATOM 400 O SER A 29 4.239 -1.642 -4.599 1.00 0.00 O ATOM 401 CB SER A 29 2.054 -3.919 -4.143 1.00 0.00 C ATOM 402 OG SER A 29 3.179 -4.663 -4.604 1.00 0.00 O ATOM 0 H SER A 29 3.119 -2.448 -6.523 1.00 0.00 H new ATOM 0 HA SER A 29 1.033 -2.083 -4.522 1.00 0.00 H new ATOM 0 HB2 SER A 29 2.090 -3.844 -3.056 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.138 -4.453 -4.396 1.00 0.00 H new ATOM 0 HG SER A 29 3.173 -5.553 -4.193 1.00 0.00 H new ATOM 408 N GLN A 30 2.715 -0.904 -3.100 1.00 0.00 N ATOM 409 CA GLN A 30 3.647 -0.023 -2.418 1.00 0.00 C ATOM 410 C GLN A 30 3.090 0.386 -1.053 1.00 0.00 C ATOM 411 O GLN A 30 1.875 0.435 -0.864 1.00 0.00 O ATOM 412 CB GLN A 30 3.963 1.207 -3.271 1.00 0.00 C ATOM 413 CG GLN A 30 4.392 2.387 -2.396 1.00 0.00 C ATOM 414 CD GLN A 30 5.048 3.483 -3.237 1.00 0.00 C ATOM 415 OE1 GLN A 30 4.665 4.715 -2.914 1.00 0.00 O flip ATOM 416 NE2 GLN A 30 5.850 3.228 -4.120 1.00 0.00 N flip ATOM 0 H GLN A 30 1.769 -0.902 -2.718 1.00 0.00 H new ATOM 0 HA GLN A 30 4.579 -0.565 -2.261 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.756 0.968 -3.980 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.086 1.483 -3.856 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.524 2.793 -1.876 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.089 2.043 -1.632 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.101 2.259 -4.317 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.270 3.984 -4.661 1.00 0.00 H new ATOM 425 N TRP A 31 4.004 0.669 -0.137 1.00 0.00 N ATOM 426 CA TRP A 31 3.619 1.072 1.205 1.00 0.00 C ATOM 427 C TRP A 31 3.237 2.553 1.163 1.00 0.00 C ATOM 428 O TRP A 31 2.117 2.919 1.515 1.00 0.00 O ATOM 429 CB TRP A 31 4.733 0.770 2.209 1.00 0.00 C ATOM 430 CG TRP A 31 5.264 -0.663 2.138 1.00 0.00 C ATOM 431 CD1 TRP A 31 6.529 -1.067 1.962 1.00 0.00 C ATOM 432 CD2 TRP A 31 4.486 -1.874 2.249 1.00 0.00 C ATOM 433 NE1 TRP A 31 6.624 -2.444 1.952 1.00 0.00 N ATOM 434 CE2 TRP A 31 5.342 -2.950 2.132 1.00 0.00 C ATOM 435 CE3 TRP A 31 3.105 -2.054 2.442 1.00 0.00 C ATOM 436 CZ2 TRP A 31 4.914 -4.281 2.195 1.00 0.00 C ATOM 437 CZ3 TRP A 31 2.693 -3.391 2.503 1.00 0.00 C ATOM 438 CH2 TRP A 31 3.542 -4.485 2.386 1.00 0.00 C ATOM 0 H TRP A 31 5.010 0.627 -0.298 1.00 0.00 H new ATOM 0 HA TRP A 31 2.757 0.500 1.547 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.558 1.461 2.039 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.361 0.959 3.216 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.369 -0.399 1.843 1.00 0.00 H new ATOM 0 HE1 TRP A 31 7.478 -2.990 1.834 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.417 -1.227 2.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 5.605 -5.106 2.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 1.641 -3.586 2.651 1.00 0.00 H new ATOM 0 HH2 TRP A 31 3.145 -5.488 2.442 1.00 0.00 H new ATOM 449 N GLU A 32 4.190 3.365 0.729 1.00 0.00 N ATOM 450 CA GLU A 32 3.967 4.798 0.636 1.00 0.00 C ATOM 451 C GLU A 32 2.714 5.087 -0.191 1.00 0.00 C ATOM 452 O GLU A 32 2.189 4.200 -0.862 1.00 0.00 O ATOM 453 CB GLU A 32 5.189 5.505 0.047 1.00 0.00 C ATOM 454 CG GLU A 32 6.312 5.612 1.081 1.00 0.00 C ATOM 455 CD GLU A 32 7.656 5.886 0.403 1.00 0.00 C ATOM 456 OE1 GLU A 32 7.785 6.985 -0.180 1.00 0.00 O ATOM 457 OE2 GLU A 32 8.525 4.991 0.483 1.00 0.00 O ATOM 0 H GLU A 32 5.118 3.058 0.438 1.00 0.00 H new ATOM 0 HA GLU A 32 3.812 5.189 1.642 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.545 4.958 -0.826 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.908 6.501 -0.294 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.087 6.412 1.787 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.372 4.688 1.655 1.00 0.00 H new ATOM 464 N LYS A 33 2.269 6.333 -0.116 1.00 0.00 N ATOM 465 CA LYS A 33 1.086 6.751 -0.850 1.00 0.00 C ATOM 466 C LYS A 33 1.511 7.364 -2.186 1.00 0.00 C ATOM 467 O LYS A 33 2.337 8.274 -2.221 1.00 0.00 O ATOM 468 CB LYS A 33 0.225 7.682 0.007 1.00 0.00 C ATOM 469 CG LYS A 33 -1.249 7.583 -0.390 1.00 0.00 C ATOM 470 CD LYS A 33 -2.089 8.619 0.361 1.00 0.00 C ATOM 471 CE LYS A 33 -2.437 8.128 1.767 1.00 0.00 C ATOM 472 NZ LYS A 33 -3.876 8.331 2.046 1.00 0.00 N ATOM 0 H LYS A 33 2.706 7.067 0.442 1.00 0.00 H new ATOM 0 HA LYS A 33 0.456 5.892 -1.078 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.340 7.424 1.060 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.568 8.710 -0.108 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.351 7.736 -1.464 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.621 6.582 -0.174 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.541 9.559 0.426 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.005 8.821 -0.194 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.188 7.071 1.861 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.839 8.664 2.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.048 8.236 3.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.159 9.282 1.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.433 7.618 1.533 1.00 0.00 H new ATOM 486 N PRO A 34 0.911 6.826 -3.281 1.00 0.00 N ATOM 487 CA PRO A 34 1.218 7.309 -4.617 1.00 0.00 C ATOM 488 C PRO A 34 0.554 8.663 -4.876 1.00 0.00 C ATOM 489 O PRO A 34 -0.512 8.950 -4.333 1.00 0.00 O ATOM 490 CB PRO A 34 0.726 6.218 -5.553 1.00 0.00 C ATOM 491 CG PRO A 34 -0.252 5.382 -4.743 1.00 0.00 C ATOM 492 CD PRO A 34 -0.073 5.746 -3.278 1.00 0.00 C ATOM 0 HA PRO A 34 2.283 7.491 -4.764 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.241 6.646 -6.430 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.555 5.609 -5.913 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.276 5.576 -5.062 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.066 4.319 -4.898 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.014 6.069 -2.833 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.278 4.892 -2.698 1.00 0.00 H new ATOM 500 N GLU A 35 1.213 9.460 -5.704 1.00 0.00 N ATOM 501 CA GLU A 35 0.700 10.777 -6.042 1.00 0.00 C ATOM 502 C GLU A 35 -0.667 10.657 -6.718 1.00 0.00 C ATOM 503 O GLU A 35 -0.751 10.361 -7.909 1.00 0.00 O ATOM 504 CB GLU A 35 1.686 11.539 -6.930 1.00 0.00 C ATOM 505 CG GLU A 35 1.923 10.797 -8.247 1.00 0.00 C ATOM 506 CD GLU A 35 3.236 11.239 -8.896 1.00 0.00 C ATOM 507 OE1 GLU A 35 3.390 12.464 -9.089 1.00 0.00 O ATOM 508 OE2 GLU A 35 4.056 10.341 -9.186 1.00 0.00 O ATOM 0 H GLU A 35 2.098 9.219 -6.151 1.00 0.00 H new ATOM 0 HA GLU A 35 0.579 11.345 -5.120 1.00 0.00 H new ATOM 0 HB2 GLU A 35 1.300 12.537 -7.135 1.00 0.00 H new ATOM 0 HB3 GLU A 35 2.632 11.665 -6.404 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.947 9.723 -8.064 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.094 10.986 -8.929 1.00 0.00 H new ATOM 515 N GLY A 36 -1.705 10.894 -5.929 1.00 0.00 N ATOM 516 CA GLY A 36 -3.064 10.816 -6.437 1.00 0.00 C ATOM 517 C GLY A 36 -4.038 10.393 -5.335 1.00 0.00 C ATOM 518 O GLY A 36 -4.969 11.128 -5.009 1.00 0.00 O ATOM 0 H GLY A 36 -1.632 11.140 -4.942 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.362 11.784 -6.839 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.108 10.102 -7.260 1.00 0.00 H new ATOM 522 N PHE A 37 -3.789 9.211 -4.792 1.00 0.00 N ATOM 523 CA PHE A 37 -4.632 8.681 -3.734 1.00 0.00 C ATOM 524 C PHE A 37 -5.087 9.793 -2.787 1.00 0.00 C ATOM 525 O PHE A 37 -4.345 10.741 -2.535 1.00 0.00 O ATOM 526 CB PHE A 37 -3.787 7.675 -2.950 1.00 0.00 C ATOM 527 CG PHE A 37 -4.596 6.539 -2.320 1.00 0.00 C ATOM 528 CD1 PHE A 37 -5.299 5.685 -3.111 1.00 0.00 C ATOM 529 CD2 PHE A 37 -4.613 6.384 -0.969 1.00 0.00 C ATOM 530 CE1 PHE A 37 -6.050 4.631 -2.527 1.00 0.00 C ATOM 531 CE2 PHE A 37 -5.364 5.331 -0.385 1.00 0.00 C ATOM 532 CZ PHE A 37 -6.067 4.476 -1.176 1.00 0.00 C ATOM 0 H PHE A 37 -3.015 8.605 -5.065 1.00 0.00 H new ATOM 0 HA PHE A 37 -5.521 8.219 -4.163 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.038 7.247 -3.617 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.249 8.203 -2.163 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.286 5.809 -4.184 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.055 7.062 -0.341 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.608 3.952 -3.156 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -5.377 5.208 0.688 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.638 3.675 -0.731 1.00 0.00 H new