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= -0.878 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= -4.84! 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 38:sc= 0.0325 USER MOD Single : A 22 TYR OH : rot 165:sc= -0.103 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= -2.11! C(o=-2.9!,f=-2.1!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -4.639 8.431 -10.677 1.00 0.00 N ATOM 60 CA GLY A 7 -4.120 7.170 -10.178 1.00 0.00 C ATOM 61 C GLY A 7 -5.249 6.282 -9.650 1.00 0.00 C ATOM 62 O GLY A 7 -6.284 6.783 -9.212 1.00 0.00 O ATOM 0 HA2 GLY A 7 -3.587 6.651 -10.975 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.399 7.359 -9.383 1.00 0.00 H new ATOM 66 N ARG A 8 -5.012 4.980 -9.709 1.00 0.00 N ATOM 67 CA ARG A 8 -5.996 4.018 -9.243 1.00 0.00 C ATOM 68 C ARG A 8 -5.377 3.091 -8.195 1.00 0.00 C ATOM 69 O ARG A 8 -4.646 2.163 -8.538 1.00 0.00 O ATOM 70 CB ARG A 8 -6.538 3.178 -10.402 1.00 0.00 C ATOM 71 CG ARG A 8 -6.294 3.873 -11.743 1.00 0.00 C ATOM 72 CD ARG A 8 -7.205 5.092 -11.902 1.00 0.00 C ATOM 73 NE ARG A 8 -7.537 5.293 -13.331 1.00 0.00 N ATOM 74 CZ ARG A 8 -8.428 4.555 -14.006 1.00 0.00 C ATOM 75 NH1 ARG A 8 -9.083 3.563 -13.387 1.00 0.00 N ATOM 76 NH2 ARG A 8 -8.665 4.809 -15.300 1.00 0.00 N ATOM 0 H ARG A 8 -4.152 4.569 -10.073 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.820 4.576 -8.798 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.058 2.200 -10.403 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.606 3.009 -10.265 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.251 4.182 -11.812 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.473 3.172 -12.558 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.118 4.951 -11.324 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.711 5.980 -11.507 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.057 6.040 -13.833 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.903 3.370 -12.402 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.761 3.001 -13.901 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.167 5.564 -15.771 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.343 4.247 -15.814 1.00 0.00 H new ATOM 90 N TRP A 9 -5.693 3.374 -6.940 1.00 0.00 N ATOM 91 CA TRP A 9 -5.177 2.576 -5.841 1.00 0.00 C ATOM 92 C TRP A 9 -6.321 2.335 -4.854 1.00 0.00 C ATOM 93 O TRP A 9 -7.354 2.998 -4.922 1.00 0.00 O ATOM 94 CB TRP A 9 -3.964 3.251 -5.197 1.00 0.00 C ATOM 95 CG TRP A 9 -2.840 3.581 -6.181 1.00 0.00 C ATOM 96 CD1 TRP A 9 -2.887 4.398 -7.242 1.00 0.00 C ATOM 97 CD2 TRP A 9 -1.492 3.067 -6.151 1.00 0.00 C ATOM 98 NE1 TRP A 9 -1.673 4.447 -7.896 1.00 0.00 N ATOM 99 CE2 TRP A 9 -0.797 3.612 -7.211 1.00 0.00 C ATOM 100 CE3 TRP A 9 -0.880 2.170 -5.257 1.00 0.00 C ATOM 101 CZ2 TRP A 9 0.546 3.322 -7.478 1.00 0.00 C ATOM 102 CZ3 TRP A 9 0.463 1.891 -5.538 1.00 0.00 C ATOM 103 CH2 TRP A 9 1.177 2.431 -6.601 1.00 0.00 C ATOM 0 H TRP A 9 -6.300 4.145 -6.660 1.00 0.00 H new ATOM 0 HA TRP A 9 -4.818 1.611 -6.199 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -4.289 4.171 -4.711 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.570 2.600 -4.417 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.765 4.949 -7.547 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.458 4.995 -8.729 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.404 1.732 -4.421 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 1.068 3.762 -8.315 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 0.981 1.207 -4.882 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.213 2.165 -6.750 1.00 0.00 H new ATOM 114 N VAL A 10 -6.097 1.384 -3.959 1.00 0.00 N ATOM 115 CA VAL A 10 -7.096 1.047 -2.960 1.00 0.00 C ATOM 116 C VAL A 10 -6.397 0.656 -1.656 1.00 0.00 C ATOM 117 O VAL A 10 -5.443 -0.121 -1.668 1.00 0.00 O ATOM 118 CB VAL A 10 -8.021 -0.049 -3.493 1.00 0.00 C ATOM 119 CG1 VAL A 10 -9.136 0.546 -4.356 1.00 0.00 C ATOM 120 CG2 VAL A 10 -7.231 -1.104 -4.269 1.00 0.00 C ATOM 0 H VAL A 10 -5.238 0.836 -3.905 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.726 1.910 -2.745 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.485 -0.540 -2.638 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.779 -0.254 -4.722 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.726 1.241 -3.759 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.698 1.075 -5.202 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -7.912 -1.871 -4.637 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.726 -0.633 -5.112 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.491 -1.561 -3.612 1.00 0.00 H new ATOM 130 N GLU A 11 -6.896 1.214 -0.563 1.00 0.00 N ATOM 131 CA GLU A 11 -6.331 0.933 0.745 1.00 0.00 C ATOM 132 C GLU A 11 -6.965 -0.327 1.339 1.00 0.00 C ATOM 133 O GLU A 11 -8.186 -0.471 1.337 1.00 0.00 O ATOM 134 CB GLU A 11 -6.504 2.128 1.685 1.00 0.00 C ATOM 135 CG GLU A 11 -5.828 1.869 3.033 1.00 0.00 C ATOM 136 CD GLU A 11 -5.652 3.170 3.818 1.00 0.00 C ATOM 137 OE1 GLU A 11 -6.588 3.998 3.762 1.00 0.00 O ATOM 138 OE2 GLU A 11 -4.586 3.309 4.455 1.00 0.00 O ATOM 0 H GLU A 11 -7.686 1.860 -0.557 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.262 0.757 0.626 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.078 3.020 1.226 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.565 2.324 1.838 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.426 1.167 3.615 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.856 1.403 2.873 1.00 0.00 H new ATOM 145 N GLY A 12 -6.105 -1.206 1.832 1.00 0.00 N ATOM 146 CA GLY A 12 -6.566 -2.449 2.427 1.00 0.00 C ATOM 147 C GLY A 12 -5.727 -2.814 3.654 1.00 0.00 C ATOM 148 O GLY A 12 -5.426 -1.955 4.482 1.00 0.00 O ATOM 0 H GLY A 12 -5.093 -1.082 1.832 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.613 -2.353 2.714 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.509 -3.251 1.691 1.00 0.00 H new ATOM 152 N ILE A 13 -5.372 -4.088 3.731 1.00 0.00 N ATOM 153 CA ILE A 13 -4.574 -4.576 4.842 1.00 0.00 C ATOM 154 C ILE A 13 -3.718 -5.754 4.371 1.00 0.00 C ATOM 155 O ILE A 13 -4.079 -6.447 3.421 1.00 0.00 O ATOM 156 CB ILE A 13 -5.467 -4.906 6.040 1.00 0.00 C ATOM 157 CG1 ILE A 13 -6.056 -3.633 6.651 1.00 0.00 C ATOM 158 CG2 ILE A 13 -4.711 -5.741 7.075 1.00 0.00 C ATOM 159 CD1 ILE A 13 -4.950 -2.714 7.175 1.00 0.00 C ATOM 0 H ILE A 13 -5.623 -4.797 3.042 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.890 -3.801 5.188 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.302 -5.511 5.687 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.647 -3.106 5.902 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.732 -3.895 7.465 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.369 -5.961 7.916 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.381 -6.674 6.619 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.844 -5.183 7.429 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.396 -1.817 7.604 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.376 -3.236 7.941 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.290 -2.434 6.354 1.00 0.00 H new ATOM 171 N THR A 14 -2.601 -5.944 5.057 1.00 0.00 N ATOM 172 CA THR A 14 -1.691 -7.026 4.720 1.00 0.00 C ATOM 173 C THR A 14 -1.837 -8.176 5.719 1.00 0.00 C ATOM 174 O THR A 14 -2.785 -8.206 6.502 1.00 0.00 O ATOM 175 CB THR A 14 -0.275 -6.451 4.658 1.00 0.00 C ATOM 176 OG1 THR A 14 0.020 -6.106 6.009 1.00 0.00 O ATOM 177 CG2 THR A 14 -0.217 -5.116 3.912 1.00 0.00 C ATOM 0 H THR A 14 -2.305 -5.367 5.845 1.00 0.00 H new ATOM 0 HA THR A 14 -1.927 -7.452 3.745 1.00 0.00 H new ATOM 0 HB THR A 14 0.386 -7.168 4.171 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.984 -6.189 6.165 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.810 -4.752 3.897 1.00 0.00 H new ATOM 0 HG22 THR A 14 -0.568 -5.255 2.889 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.852 -4.389 4.418 1.00 0.00 H new ATOM 185 N SER A 15 -0.883 -9.093 5.660 1.00 0.00 N ATOM 186 CA SER A 15 -0.893 -10.242 6.550 1.00 0.00 C ATOM 187 C SER A 15 -1.047 -9.779 8.000 1.00 0.00 C ATOM 188 O SER A 15 -2.131 -9.873 8.574 1.00 0.00 O ATOM 189 CB SER A 15 0.381 -11.074 6.390 1.00 0.00 C ATOM 190 OG SER A 15 0.095 -12.445 6.130 1.00 0.00 O ATOM 0 H SER A 15 -0.098 -9.064 5.010 1.00 0.00 H new ATOM 0 HA SER A 15 -1.741 -10.873 6.285 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.979 -10.668 5.574 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.982 -10.995 7.296 1.00 0.00 H new ATOM 0 HG SER A 15 0.934 -12.941 6.033 1.00 0.00 H new ATOM 196 N GLU A 16 0.054 -9.290 8.551 1.00 0.00 N ATOM 197 CA GLU A 16 0.055 -8.812 9.923 1.00 0.00 C ATOM 198 C GLU A 16 -1.176 -7.941 10.183 1.00 0.00 C ATOM 199 O GLU A 16 -1.978 -8.242 11.067 1.00 0.00 O ATOM 200 CB GLU A 16 1.343 -8.048 10.237 1.00 0.00 C ATOM 201 CG GLU A 16 2.302 -8.906 11.065 1.00 0.00 C ATOM 202 CD GLU A 16 1.981 -8.801 12.558 1.00 0.00 C ATOM 203 OE1 GLU A 16 1.784 -7.656 13.017 1.00 0.00 O ATOM 204 OE2 GLU A 16 1.939 -9.870 13.205 1.00 0.00 O ATOM 0 H GLU A 16 0.951 -9.214 8.072 1.00 0.00 H new ATOM 0 HA GLU A 16 0.012 -9.675 10.587 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.828 -7.748 9.308 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.104 -7.134 10.781 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.232 -9.946 10.747 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.329 -8.586 10.887 1.00 0.00 H new ATOM 211 N GLY A 17 -1.287 -6.880 9.398 1.00 0.00 N ATOM 212 CA GLY A 17 -2.407 -5.964 9.532 1.00 0.00 C ATOM 213 C GLY A 17 -1.976 -4.525 9.245 1.00 0.00 C ATOM 214 O GLY A 17 -2.351 -3.604 9.969 1.00 0.00 O ATOM 0 H GLY A 17 -0.620 -6.634 8.667 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.202 -6.253 8.845 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.817 -6.030 10.540 1.00 0.00 H new ATOM 218 N TYR A 18 -1.193 -4.376 8.186 1.00 0.00 N ATOM 219 CA TYR A 18 -0.706 -3.064 7.794 1.00 0.00 C ATOM 220 C TYR A 18 -1.537 -2.492 6.644 1.00 0.00 C ATOM 221 O TYR A 18 -1.862 -3.204 5.695 1.00 0.00 O ATOM 222 CB TYR A 18 0.732 -3.274 7.314 1.00 0.00 C ATOM 223 CG TYR A 18 1.745 -3.457 8.445 1.00 0.00 C ATOM 224 CD1 TYR A 18 1.630 -4.527 9.309 1.00 0.00 C ATOM 225 CD2 TYR A 18 2.775 -2.551 8.602 1.00 0.00 C ATOM 226 CE1 TYR A 18 2.584 -4.699 10.374 1.00 0.00 C ATOM 227 CE2 TYR A 18 3.729 -2.723 9.667 1.00 0.00 C ATOM 228 CZ TYR A 18 3.586 -3.789 10.500 1.00 0.00 C ATOM 229 OH TYR A 18 4.487 -3.951 11.506 1.00 0.00 O ATOM 0 H TYR A 18 -0.884 -5.142 7.588 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.770 -2.366 8.628 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.764 -4.150 6.666 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.030 -2.419 6.708 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.824 -5.236 9.186 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.865 -1.713 7.926 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.505 -5.532 11.057 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.539 -2.022 9.801 1.00 0.00 H new ATOM 0 HH TYR A 18 5.147 -3.227 11.474 1.00 0.00 H new ATOM 239 N HIS A 19 -1.857 -1.212 6.766 1.00 0.00 N ATOM 240 CA HIS A 19 -2.643 -0.537 5.748 1.00 0.00 C ATOM 241 C HIS A 19 -1.776 -0.283 4.514 1.00 0.00 C ATOM 242 O HIS A 19 -0.990 0.662 4.486 1.00 0.00 O ATOM 243 CB HIS A 19 -3.269 0.743 6.306 1.00 0.00 C ATOM 244 CG HIS A 19 -4.069 0.535 7.570 1.00 0.00 C ATOM 245 ND1 HIS A 19 -4.020 -0.459 8.502 1.00 0.00 N flip ATOM 246 CD2 HIS A 19 -5.053 1.414 7.988 1.00 0.00 C flip ATOM 247 CE1 HIS A 19 -4.925 -0.201 9.439 1.00 0.00 C flip ATOM 248 NE2 HIS A 19 -5.567 0.959 9.121 1.00 0.00 N flip ATOM 0 H HIS A 19 -1.586 -0.625 7.555 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.472 -1.175 5.441 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.478 1.466 6.504 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.917 1.180 5.546 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.351 2.318 7.477 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.120 -0.810 10.309 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.312 1.399 9.661 1.00 0.00 H new ATOM 256 N TYR A 20 -1.950 -1.144 3.522 1.00 0.00 N ATOM 257 CA TYR A 20 -1.193 -1.026 2.287 1.00 0.00 C ATOM 258 C TYR A 20 -2.098 -0.606 1.127 1.00 0.00 C ATOM 259 O TYR A 20 -3.315 -0.769 1.195 1.00 0.00 O ATOM 260 CB TYR A 20 -0.631 -2.420 2.001 1.00 0.00 C ATOM 261 CG TYR A 20 -1.583 -3.326 1.218 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.653 -3.919 1.857 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.373 -3.550 -0.127 1.00 0.00 C ATOM 264 CE1 TYR A 20 -3.549 -4.772 1.120 1.00 0.00 C ATOM 265 CE2 TYR A 20 -2.269 -4.402 -0.864 1.00 0.00 C ATOM 266 CZ TYR A 20 -3.313 -4.972 -0.204 1.00 0.00 C ATOM 267 OH TYR A 20 -4.159 -5.777 -0.900 1.00 0.00 O ATOM 0 H TYR A 20 -2.604 -1.926 3.548 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.411 -0.273 2.387 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.299 -2.318 1.442 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.383 -2.902 2.947 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.818 -3.743 2.910 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.536 -3.086 -0.627 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.390 -5.242 1.608 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.116 -4.585 -1.917 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.868 -5.827 -1.835 1.00 0.00 H new ATOM 277 N TYR A 21 -1.469 -0.073 0.090 1.00 0.00 N ATOM 278 CA TYR A 21 -2.202 0.371 -1.083 1.00 0.00 C ATOM 279 C TYR A 21 -1.840 -0.471 -2.308 1.00 0.00 C ATOM 280 O TYR A 21 -0.662 -0.651 -2.616 1.00 0.00 O ATOM 281 CB TYR A 21 -1.769 1.818 -1.328 1.00 0.00 C ATOM 282 CG TYR A 21 -1.916 2.727 -0.105 1.00 0.00 C ATOM 283 CD1 TYR A 21 -3.163 2.951 0.442 1.00 0.00 C ATOM 284 CD2 TYR A 21 -0.802 3.322 0.450 1.00 0.00 C ATOM 285 CE1 TYR A 21 -3.301 3.806 1.592 1.00 0.00 C ATOM 286 CE2 TYR A 21 -0.940 4.177 1.600 1.00 0.00 C ATOM 287 CZ TYR A 21 -2.183 4.377 2.115 1.00 0.00 C ATOM 288 OH TYR A 21 -2.313 5.184 3.201 1.00 0.00 O ATOM 0 H TYR A 21 -0.459 0.061 0.038 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.276 0.277 -0.922 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.728 1.825 -1.650 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.359 2.229 -2.147 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.035 2.485 0.008 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.174 3.146 0.022 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.271 3.990 2.030 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.076 4.649 2.044 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.998 4.819 3.799 1.00 0.00 H new ATOM 298 N TYR A 22 -2.873 -0.965 -2.973 1.00 0.00 N ATOM 299 CA TYR A 22 -2.679 -1.784 -4.158 1.00 0.00 C ATOM 300 C TYR A 22 -3.003 -0.996 -5.429 1.00 0.00 C ATOM 301 O TYR A 22 -3.623 0.064 -5.364 1.00 0.00 O ATOM 302 CB TYR A 22 -3.661 -2.950 -4.030 1.00 0.00 C ATOM 303 CG TYR A 22 -4.017 -3.612 -5.363 1.00 0.00 C ATOM 304 CD1 TYR A 22 -3.217 -4.615 -5.871 1.00 0.00 C ATOM 305 CD2 TYR A 22 -5.139 -3.206 -6.056 1.00 0.00 C ATOM 306 CE1 TYR A 22 -3.553 -5.238 -7.125 1.00 0.00 C ATOM 307 CE2 TYR A 22 -5.475 -3.829 -7.311 1.00 0.00 C ATOM 308 CZ TYR A 22 -4.665 -4.814 -7.783 1.00 0.00 C ATOM 309 OH TYR A 22 -4.982 -5.403 -8.967 1.00 0.00 O ATOM 0 H TYR A 22 -3.848 -0.814 -2.714 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.643 -2.116 -4.230 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.233 -3.701 -3.366 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.576 -2.591 -3.558 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.339 -4.933 -5.328 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.765 -2.421 -5.658 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.936 -6.024 -7.534 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.350 -3.521 -7.864 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.907 -5.182 -9.205 1.00 0.00 H new ATOM 319 N ASP A 23 -2.570 -1.545 -6.554 1.00 0.00 N ATOM 320 CA ASP A 23 -2.807 -0.907 -7.838 1.00 0.00 C ATOM 321 C ASP A 23 -3.613 -1.852 -8.731 1.00 0.00 C ATOM 322 O ASP A 23 -3.231 -3.005 -8.926 1.00 0.00 O ATOM 323 CB ASP A 23 -1.489 -0.594 -8.549 1.00 0.00 C ATOM 324 CG ASP A 23 -1.117 0.889 -8.599 1.00 0.00 C ATOM 325 OD1 ASP A 23 -2.047 1.712 -8.461 1.00 0.00 O ATOM 326 OD2 ASP A 23 0.089 1.166 -8.776 1.00 0.00 O ATOM 0 H ASP A 23 -2.056 -2.425 -6.603 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.349 0.021 -7.658 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.687 -1.138 -8.050 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.545 -0.974 -9.569 1.00 0.00 H new ATOM 331 N LEU A 24 -4.714 -1.328 -9.250 1.00 0.00 N ATOM 332 CA LEU A 24 -5.578 -2.110 -10.118 1.00 0.00 C ATOM 333 C LEU A 24 -5.138 -1.923 -11.571 1.00 0.00 C ATOM 334 O LEU A 24 -5.326 -2.812 -12.400 1.00 0.00 O ATOM 335 CB LEU A 24 -7.046 -1.759 -9.870 1.00 0.00 C ATOM 336 CG LEU A 24 -7.319 -0.347 -9.347 1.00 0.00 C ATOM 337 CD1 LEU A 24 -8.713 0.130 -9.760 1.00 0.00 C ATOM 338 CD2 LEU A 24 -7.113 -0.273 -7.833 1.00 0.00 C ATOM 0 H LEU A 24 -5.027 -0.371 -9.086 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.486 -3.172 -9.891 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.593 -1.891 -10.803 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.455 -2.475 -9.157 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.598 0.331 -9.803 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.882 1.136 -9.376 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.787 0.140 -10.847 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.465 -0.545 -9.351 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.314 0.741 -7.488 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.794 -0.966 -7.339 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.084 -0.541 -7.592 1.00 0.00 H new ATOM 350 N ILE A 25 -4.560 -0.760 -11.836 1.00 0.00 N ATOM 351 CA ILE A 25 -4.092 -0.445 -13.175 1.00 0.00 C ATOM 352 C ILE A 25 -3.523 -1.709 -13.822 1.00 0.00 C ATOM 353 O ILE A 25 -4.087 -2.225 -14.786 1.00 0.00 O ATOM 354 CB ILE A 25 -3.105 0.723 -13.136 1.00 0.00 C ATOM 355 CG1 ILE A 25 -3.772 1.987 -12.589 1.00 0.00 C ATOM 356 CG2 ILE A 25 -2.476 0.956 -14.511 1.00 0.00 C ATOM 357 CD1 ILE A 25 -3.327 2.264 -11.152 1.00 0.00 C ATOM 0 H ILE A 25 -4.405 -0.025 -11.146 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.921 -0.112 -13.800 1.00 0.00 H new ATOM 0 HB ILE A 25 -2.297 0.464 -12.452 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.520 2.838 -13.222 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.856 1.874 -12.623 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.779 1.792 -14.455 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.943 0.058 -14.824 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.258 1.184 -15.235 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.816 3.168 -10.788 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.602 1.422 -10.517 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.246 2.401 -11.126 1.00 0.00 H new ATOM 369 N SER A 26 -2.413 -2.172 -13.267 1.00 0.00 N ATOM 370 CA SER A 26 -1.762 -3.366 -13.778 1.00 0.00 C ATOM 371 C SER A 26 -1.658 -4.419 -12.673 1.00 0.00 C ATOM 372 O SER A 26 -1.816 -5.612 -12.930 1.00 0.00 O ATOM 373 CB SER A 26 -0.374 -3.042 -14.334 1.00 0.00 C ATOM 374 OG SER A 26 -0.295 -3.270 -15.739 1.00 0.00 O ATOM 0 H SER A 26 -1.948 -1.742 -12.468 1.00 0.00 H new ATOM 0 HA SER A 26 -2.367 -3.762 -14.594 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.132 -2.001 -14.122 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.372 -3.652 -13.825 1.00 0.00 H new ATOM 0 HG SER A 26 0.606 -3.050 -16.056 1.00 0.00 H new ATOM 380 N GLY A 27 -1.391 -3.941 -11.466 1.00 0.00 N ATOM 381 CA GLY A 27 -1.264 -4.826 -10.321 1.00 0.00 C ATOM 382 C GLY A 27 0.035 -4.554 -9.560 1.00 0.00 C ATOM 383 O GLY A 27 0.826 -5.467 -9.329 1.00 0.00 O ATOM 0 H GLY A 27 -1.259 -2.951 -11.257 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.116 -4.689 -9.655 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.284 -5.863 -10.655 1.00 0.00 H new ATOM 387 N ALA A 28 0.214 -3.294 -9.191 1.00 0.00 N ATOM 388 CA ALA A 28 1.404 -2.891 -8.460 1.00 0.00 C ATOM 389 C ALA A 28 1.079 -2.817 -6.967 1.00 0.00 C ATOM 390 O ALA A 28 -0.082 -2.921 -6.575 1.00 0.00 O ATOM 391 CB ALA A 28 1.914 -1.558 -9.012 1.00 0.00 C ATOM 0 H ALA A 28 -0.444 -2.539 -9.384 1.00 0.00 H new ATOM 0 HA ALA A 28 2.200 -3.624 -8.588 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.806 -1.255 -8.464 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.157 -1.671 -10.068 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.142 -0.797 -8.897 1.00 0.00 H new ATOM 397 N SER A 29 2.125 -2.637 -6.174 1.00 0.00 N ATOM 398 CA SER A 29 1.966 -2.548 -4.733 1.00 0.00 C ATOM 399 C SER A 29 3.019 -1.606 -4.147 1.00 0.00 C ATOM 400 O SER A 29 4.170 -1.607 -4.583 1.00 0.00 O ATOM 401 CB SER A 29 2.067 -3.928 -4.081 1.00 0.00 C ATOM 402 OG SER A 29 3.420 -4.339 -3.909 1.00 0.00 O ATOM 0 H SER A 29 3.087 -2.550 -6.503 1.00 0.00 H new ATOM 0 HA SER A 29 0.974 -2.149 -4.523 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.568 -3.909 -3.112 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.541 -4.659 -4.696 1.00 0.00 H new ATOM 0 HG SER A 29 3.442 -5.224 -3.488 1.00 0.00 H new ATOM 408 N GLN A 30 2.589 -0.824 -3.167 1.00 0.00 N ATOM 409 CA GLN A 30 3.481 0.121 -2.517 1.00 0.00 C ATOM 410 C GLN A 30 2.968 0.457 -1.116 1.00 0.00 C ATOM 411 O GLN A 30 1.761 0.509 -0.889 1.00 0.00 O ATOM 412 CB GLN A 30 3.646 1.388 -3.359 1.00 0.00 C ATOM 413 CG GLN A 30 3.945 2.599 -2.474 1.00 0.00 C ATOM 414 CD GLN A 30 4.515 3.754 -3.300 1.00 0.00 C ATOM 415 OE1 GLN A 30 4.260 4.958 -2.795 1.00 0.00 O flip ATOM 416 NE2 GLN A 30 5.144 3.565 -4.328 1.00 0.00 N flip ATOM 0 H GLN A 30 1.634 -0.826 -2.808 1.00 0.00 H new ATOM 0 HA GLN A 30 4.463 -0.343 -2.422 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.454 1.249 -4.077 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.737 1.568 -3.933 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.033 2.921 -1.972 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.655 2.319 -1.696 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.304 2.614 -4.660 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.510 4.358 -4.855 1.00 0.00 H new ATOM 425 N TRP A 31 3.912 0.676 -0.212 1.00 0.00 N ATOM 426 CA TRP A 31 3.571 1.006 1.162 1.00 0.00 C ATOM 427 C TRP A 31 3.153 2.477 1.205 1.00 0.00 C ATOM 428 O TRP A 31 2.018 2.794 1.556 1.00 0.00 O ATOM 429 CB TRP A 31 4.730 0.685 2.107 1.00 0.00 C ATOM 430 CG TRP A 31 5.311 -0.719 1.926 1.00 0.00 C ATOM 431 CD1 TRP A 31 6.570 -1.057 1.616 1.00 0.00 C ATOM 432 CD2 TRP A 31 4.599 -1.967 2.057 1.00 0.00 C ATOM 433 NE1 TRP A 31 6.721 -2.427 1.538 1.00 0.00 N ATOM 434 CE2 TRP A 31 5.484 -2.997 1.815 1.00 0.00 C ATOM 435 CE3 TRP A 31 3.251 -2.217 2.370 1.00 0.00 C ATOM 436 CZ2 TRP A 31 5.119 -4.348 1.861 1.00 0.00 C ATOM 437 CZ3 TRP A 31 2.903 -3.572 2.412 1.00 0.00 C ATOM 438 CH2 TRP A 31 3.782 -4.622 2.171 1.00 0.00 C ATOM 0 H TRP A 31 4.913 0.631 -0.404 1.00 0.00 H new ATOM 0 HA TRP A 31 2.736 0.397 1.509 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.523 1.417 1.955 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.387 0.795 3.136 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.366 -0.347 1.448 1.00 0.00 H new ATOM 0 HE1 TRP A 31 7.582 -2.928 1.318 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.541 -1.426 2.563 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 5.831 -5.137 1.668 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 1.879 -3.820 2.648 1.00 0.00 H new ATOM 0 HH2 TRP A 31 3.435 -5.643 2.223 1.00 0.00 H new ATOM 449 N GLU A 32 4.094 3.337 0.844 1.00 0.00 N ATOM 450 CA GLU A 32 3.838 4.767 0.837 1.00 0.00 C ATOM 451 C GLU A 32 2.507 5.065 0.144 1.00 0.00 C ATOM 452 O GLU A 32 1.984 4.227 -0.589 1.00 0.00 O ATOM 453 CB GLU A 32 4.986 5.527 0.169 1.00 0.00 C ATOM 454 CG GLU A 32 6.191 5.635 1.106 1.00 0.00 C ATOM 455 CD GLU A 32 7.495 5.742 0.312 1.00 0.00 C ATOM 456 OE1 GLU A 32 7.722 6.829 -0.261 1.00 0.00 O ATOM 457 OE2 GLU A 32 8.235 4.735 0.297 1.00 0.00 O ATOM 0 H GLU A 32 5.035 3.071 0.554 1.00 0.00 H new ATOM 0 HA GLU A 32 3.772 5.109 1.870 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.279 5.017 -0.749 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.650 6.525 -0.114 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.080 6.508 1.748 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.229 4.762 1.758 1.00 0.00 H new ATOM 464 N LYS A 33 1.998 6.261 0.400 1.00 0.00 N ATOM 465 CA LYS A 33 0.738 6.680 -0.190 1.00 0.00 C ATOM 466 C LYS A 33 1.002 7.283 -1.571 1.00 0.00 C ATOM 467 O LYS A 33 1.897 8.111 -1.730 1.00 0.00 O ATOM 468 CB LYS A 33 -0.012 7.618 0.757 1.00 0.00 C ATOM 469 CG LYS A 33 -1.505 7.654 0.425 1.00 0.00 C ATOM 470 CD LYS A 33 -2.224 8.728 1.246 1.00 0.00 C ATOM 471 CE LYS A 33 -2.320 8.320 2.717 1.00 0.00 C ATOM 472 NZ LYS A 33 -2.163 9.502 3.594 1.00 0.00 N ATOM 0 H LYS A 33 2.435 6.953 1.008 1.00 0.00 H new ATOM 0 HA LYS A 33 0.082 5.822 -0.336 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.127 7.288 1.787 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.405 8.623 0.685 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.640 7.853 -0.638 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.949 6.679 0.626 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.689 9.674 1.161 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.224 8.890 0.844 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.282 7.844 2.907 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.550 7.584 2.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.231 9.207 4.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.235 9.939 3.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.913 10.191 3.385 1.00 0.00 H new ATOM 486 N PRO A 34 0.185 6.832 -2.561 1.00 0.00 N ATOM 487 CA PRO A 34 0.322 7.317 -3.924 1.00 0.00 C ATOM 488 C PRO A 34 -0.239 8.734 -4.059 1.00 0.00 C ATOM 489 O PRO A 34 -1.093 9.146 -3.275 1.00 0.00 O ATOM 490 CB PRO A 34 -0.417 6.302 -4.779 1.00 0.00 C ATOM 491 CG PRO A 34 -1.330 5.542 -3.830 1.00 0.00 C ATOM 492 CD PRO A 34 -0.885 5.851 -2.410 1.00 0.00 C ATOM 0 HA PRO A 34 1.362 7.400 -4.239 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -0.992 6.796 -5.562 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.281 5.627 -5.274 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.368 5.840 -3.978 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.275 4.471 -4.023 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.707 6.250 -1.816 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.531 4.954 -1.902 1.00 0.00 H new ATOM 500 N GLU A 35 0.263 9.442 -5.060 1.00 0.00 N ATOM 501 CA GLU A 35 -0.177 10.804 -5.309 1.00 0.00 C ATOM 502 C GLU A 35 -1.693 10.843 -5.514 1.00 0.00 C ATOM 503 O GLU A 35 -2.256 9.971 -6.174 1.00 0.00 O ATOM 504 CB GLU A 35 0.555 11.407 -6.510 1.00 0.00 C ATOM 505 CG GLU A 35 0.211 10.653 -7.796 1.00 0.00 C ATOM 506 CD GLU A 35 1.010 11.197 -8.982 1.00 0.00 C ATOM 507 OE1 GLU A 35 2.220 11.444 -8.785 1.00 0.00 O ATOM 508 OE2 GLU A 35 0.393 11.355 -10.057 1.00 0.00 O ATOM 0 H GLU A 35 0.971 9.098 -5.709 1.00 0.00 H new ATOM 0 HA GLU A 35 0.068 11.409 -4.436 1.00 0.00 H new ATOM 0 HB2 GLU A 35 0.284 12.457 -6.616 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.631 11.372 -6.340 1.00 0.00 H new ATOM 0 HG2 GLU A 35 0.422 9.592 -7.667 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.856 10.743 -8.000 1.00 0.00 H new ATOM 515 N GLY A 36 -2.310 11.863 -4.937 1.00 0.00 N ATOM 516 CA GLY A 36 -3.749 12.027 -5.048 1.00 0.00 C ATOM 517 C GLY A 36 -4.462 10.675 -4.975 1.00 0.00 C ATOM 518 O GLY A 36 -5.264 10.345 -5.847 1.00 0.00 O ATOM 0 H GLY A 36 -1.839 12.585 -4.391 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -4.108 12.675 -4.248 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.991 12.519 -5.990 1.00 0.00 H new ATOM 522 N PHE A 37 -4.145 9.931 -3.927 1.00 0.00 N ATOM 523 CA PHE A 37 -4.745 8.623 -3.728 1.00 0.00 C ATOM 524 C PHE A 37 -6.242 8.745 -3.438 1.00 0.00 C ATOM 525 O PHE A 37 -7.065 8.167 -4.147 1.00 0.00 O ATOM 526 CB PHE A 37 -4.052 7.991 -2.518 1.00 0.00 C ATOM 527 CG PHE A 37 -4.748 6.736 -1.989 1.00 0.00 C ATOM 528 CD1 PHE A 37 -5.258 5.823 -2.858 1.00 0.00 C ATOM 529 CD2 PHE A 37 -4.855 6.532 -0.648 1.00 0.00 C ATOM 530 CE1 PHE A 37 -5.903 4.657 -2.366 1.00 0.00 C ATOM 531 CE2 PHE A 37 -5.500 5.367 -0.157 1.00 0.00 C ATOM 532 CZ PHE A 37 -6.010 4.454 -1.026 1.00 0.00 C ATOM 0 H PHE A 37 -3.480 10.209 -3.206 1.00 0.00 H new ATOM 0 HA PHE A 37 -4.625 8.018 -4.627 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.027 7.739 -2.790 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.997 8.729 -1.717 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.173 5.984 -3.922 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.449 7.256 0.043 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.308 3.932 -3.056 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -5.586 5.206 0.907 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.500 3.567 -0.652 1.00 0.00 H new