USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 203 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 Set 1.1: A 20 ASN : amide:sc= 2.12 K(o=3,f=-6.1!) USER MOD Set 1.2: A 23 THR OG1 : rot -53:sc= 0.893 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 175:sc= 0 (180deg=-0.0233) USER MOD Single : A 15 THR OG1 : rot 34:sc= 0.129 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.277 X(o=0.28,f=0) USER MOD ----------------------------------------------------------------- ATOM 58 N PRO A 4 -14.720 -2.278 -24.999 1.00 0.00 N ATOM 59 CA PRO A 4 -15.715 -3.310 -24.687 1.00 0.00 C ATOM 60 C PRO A 4 -15.357 -4.231 -23.508 1.00 0.00 C ATOM 61 O PRO A 4 -14.264 -4.796 -23.434 1.00 0.00 O ATOM 62 CB PRO A 4 -15.915 -4.096 -25.985 1.00 0.00 C ATOM 63 CG PRO A 4 -15.665 -3.032 -27.051 1.00 0.00 C ATOM 64 CD PRO A 4 -14.525 -2.215 -26.444 1.00 0.00 C ATOM 0 HA PRO A 4 -16.631 -2.830 -24.342 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -15.216 -4.928 -26.069 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -16.919 -4.515 -26.056 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -15.383 -3.474 -28.007 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -16.550 -2.422 -27.231 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -13.556 -2.625 -26.727 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -14.550 -1.184 -26.798 1.00 0.00 H new ATOM 72 N GLY A 5 -16.309 -4.388 -22.584 1.00 0.00 N ATOM 73 CA GLY A 5 -16.208 -5.236 -21.388 1.00 0.00 C ATOM 74 C GLY A 5 -15.398 -4.662 -20.215 1.00 0.00 C ATOM 75 O GLY A 5 -15.406 -5.266 -19.143 1.00 0.00 O ATOM 0 H GLY A 5 -17.208 -3.910 -22.649 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -17.216 -5.452 -21.035 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -15.762 -6.187 -21.679 1.00 0.00 H new ATOM 79 N TRP A 6 -14.721 -3.518 -20.371 1.00 0.00 N ATOM 80 CA TRP A 6 -13.921 -2.870 -19.318 1.00 0.00 C ATOM 81 C TRP A 6 -14.728 -1.877 -18.464 1.00 0.00 C ATOM 82 O TRP A 6 -15.609 -1.174 -18.962 1.00 0.00 O ATOM 83 CB TRP A 6 -12.707 -2.178 -19.947 1.00 0.00 C ATOM 84 CG TRP A 6 -11.626 -3.085 -20.451 1.00 0.00 C ATOM 85 CD1 TRP A 6 -11.533 -3.570 -21.709 1.00 0.00 C ATOM 86 CD2 TRP A 6 -10.476 -3.626 -19.731 1.00 0.00 C ATOM 87 NE1 TRP A 6 -10.402 -4.356 -21.824 1.00 0.00 N ATOM 88 CE2 TRP A 6 -9.708 -4.421 -20.635 1.00 0.00 C ATOM 89 CE3 TRP A 6 -9.993 -3.511 -18.410 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -8.530 -5.077 -20.249 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -8.803 -4.154 -18.015 1.00 0.00 C ATOM 92 CH2 TRP A 6 -8.076 -4.940 -18.926 1.00 0.00 C ATOM 0 H TRP A 6 -14.712 -3.003 -21.252 1.00 0.00 H new ATOM 0 HA TRP A 6 -13.592 -3.655 -18.637 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -13.054 -1.562 -20.776 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -12.274 -1.504 -19.208 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -12.236 -3.373 -22.505 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -10.117 -4.829 -22.682 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -10.543 -2.922 -17.691 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -7.980 -5.678 -20.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -8.446 -4.042 -17.002 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.171 -5.437 -18.610 1.00 0.00 H new ATOM 103 N GLU A 7 -14.390 -1.787 -17.175 1.00 0.00 N ATOM 104 CA GLU A 7 -14.972 -0.854 -16.199 1.00 0.00 C ATOM 105 C GLU A 7 -13.954 -0.486 -15.094 1.00 0.00 C ATOM 106 O GLU A 7 -13.039 -1.262 -14.796 1.00 0.00 O ATOM 107 CB GLU A 7 -16.253 -1.490 -15.621 1.00 0.00 C ATOM 108 CG GLU A 7 -17.098 -0.526 -14.776 1.00 0.00 C ATOM 109 CD GLU A 7 -18.511 -1.084 -14.496 1.00 0.00 C ATOM 110 OE1 GLU A 7 -19.509 -0.337 -14.666 1.00 0.00 O ATOM 111 OE2 GLU A 7 -18.641 -2.262 -14.073 1.00 0.00 O ATOM 0 H GLU A 7 -13.674 -2.386 -16.763 1.00 0.00 H new ATOM 0 HA GLU A 7 -15.231 0.083 -16.692 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -16.862 -1.868 -16.442 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -15.977 -2.348 -15.008 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -16.591 -0.334 -13.831 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -17.182 0.430 -15.293 1.00 0.00 H new ATOM 118 N LYS A 8 -14.097 0.692 -14.468 1.00 0.00 N ATOM 119 CA LYS A 8 -13.260 1.136 -13.339 1.00 0.00 C ATOM 120 C LYS A 8 -13.540 0.342 -12.058 1.00 0.00 C ATOM 121 O LYS A 8 -14.683 -0.029 -11.775 1.00 0.00 O ATOM 122 CB LYS A 8 -13.427 2.644 -13.088 1.00 0.00 C ATOM 123 CG LYS A 8 -12.621 3.455 -14.109 1.00 0.00 C ATOM 124 CD LYS A 8 -12.833 4.971 -13.992 1.00 0.00 C ATOM 125 CE LYS A 8 -12.267 5.525 -12.677 1.00 0.00 C ATOM 126 NZ LYS A 8 -12.433 6.999 -12.590 1.00 0.00 N ATOM 0 H LYS A 8 -14.807 1.374 -14.734 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.225 0.942 -13.620 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.481 2.914 -13.152 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.096 2.889 -12.079 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.561 3.234 -13.982 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.895 3.134 -15.114 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.354 5.471 -14.834 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.898 5.195 -14.053 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.771 5.051 -11.835 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.210 5.272 -12.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -12.040 7.340 -11.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.931 7.452 -13.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.444 7.238 -12.639 1.00 0.00 H new ATOM 140 N ARG A 9 -12.472 0.126 -11.290 1.00 0.00 N ATOM 141 CA ARG A 9 -12.360 -0.626 -10.022 1.00 0.00 C ATOM 142 C ARG A 9 -11.435 0.102 -9.033 1.00 0.00 C ATOM 143 O ARG A 9 -10.745 1.056 -9.398 1.00 0.00 O ATOM 144 CB ARG A 9 -11.815 -2.043 -10.328 1.00 0.00 C ATOM 145 CG ARG A 9 -12.825 -3.194 -10.204 1.00 0.00 C ATOM 146 CD ARG A 9 -14.058 -2.940 -11.071 1.00 0.00 C ATOM 147 NE ARG A 9 -14.925 -4.118 -11.232 1.00 0.00 N ATOM 148 CZ ARG A 9 -16.095 -4.090 -11.847 1.00 0.00 C ATOM 149 NH1 ARG A 9 -16.586 -2.975 -12.306 1.00 0.00 N ATOM 150 NH2 ARG A 9 -16.791 -5.176 -12.018 1.00 0.00 N ATOM 0 H ARG A 9 -11.566 0.509 -11.561 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.344 -0.701 -9.560 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.414 -2.045 -11.342 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.981 -2.243 -9.655 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.353 -4.130 -10.503 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.126 -3.307 -9.163 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.640 -2.130 -10.630 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.735 -2.601 -12.055 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.605 -5.007 -10.847 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.066 -2.104 -12.194 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.490 -2.972 -12.778 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -16.436 -6.069 -11.675 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -17.692 -5.135 -12.495 1.00 0.00 H new ATOM 164 N MET A 10 -11.388 -0.360 -7.782 1.00 0.00 N ATOM 165 CA MET A 10 -10.538 0.223 -6.732 1.00 0.00 C ATOM 166 C MET A 10 -10.191 -0.798 -5.633 1.00 0.00 C ATOM 167 O MET A 10 -11.042 -1.584 -5.208 1.00 0.00 O ATOM 168 CB MET A 10 -11.245 1.453 -6.129 1.00 0.00 C ATOM 169 CG MET A 10 -10.307 2.332 -5.292 1.00 0.00 C ATOM 170 SD MET A 10 -11.113 3.696 -4.409 1.00 0.00 S ATOM 171 CE MET A 10 -11.922 2.778 -3.068 1.00 0.00 C ATOM 0 H MET A 10 -11.941 -1.155 -7.463 1.00 0.00 H new ATOM 0 HA MET A 10 -9.595 0.527 -7.187 1.00 0.00 H new ATOM 0 HB2 MET A 10 -11.672 2.051 -6.934 1.00 0.00 H new ATOM 0 HB3 MET A 10 -12.074 1.119 -5.505 1.00 0.00 H new ATOM 0 HG2 MET A 10 -9.796 1.701 -4.565 1.00 0.00 H new ATOM 0 HG3 MET A 10 -9.542 2.747 -5.948 1.00 0.00 H new ATOM 0 HE1 MET A 10 -12.391 3.480 -2.378 1.00 0.00 H new ATOM 0 HE2 MET A 10 -12.681 2.117 -3.486 1.00 0.00 H new ATOM 0 HE3 MET A 10 -11.180 2.185 -2.533 1.00 0.00 H new ATOM 181 N PHE A 11 -8.941 -0.775 -5.166 1.00 0.00 N ATOM 182 CA PHE A 11 -8.455 -1.543 -4.014 1.00 0.00 C ATOM 183 C PHE A 11 -8.922 -0.933 -2.680 1.00 0.00 C ATOM 184 O PHE A 11 -9.176 0.270 -2.583 1.00 0.00 O ATOM 185 CB PHE A 11 -6.918 -1.613 -4.060 1.00 0.00 C ATOM 186 CG PHE A 11 -6.339 -2.421 -5.208 1.00 0.00 C ATOM 187 CD1 PHE A 11 -5.810 -1.778 -6.344 1.00 0.00 C ATOM 188 CD2 PHE A 11 -6.291 -3.825 -5.121 1.00 0.00 C ATOM 189 CE1 PHE A 11 -5.246 -2.534 -7.389 1.00 0.00 C ATOM 190 CE2 PHE A 11 -5.725 -4.580 -6.164 1.00 0.00 C ATOM 191 CZ PHE A 11 -5.203 -3.936 -7.299 1.00 0.00 C ATOM 0 H PHE A 11 -8.213 -0.202 -5.593 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.873 -2.548 -4.073 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -6.526 -0.598 -4.118 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.562 -2.039 -3.122 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -5.837 -0.701 -6.414 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.690 -4.324 -4.250 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.846 -2.037 -8.260 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.691 -5.657 -6.093 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.770 -4.517 -8.100 1.00 0.00 H new ATOM 231 N THR A 15 -6.566 2.810 -4.031 1.00 0.00 N ATOM 232 CA THR A 15 -5.864 2.861 -5.333 1.00 0.00 C ATOM 233 C THR A 15 -6.784 2.377 -6.456 1.00 0.00 C ATOM 234 O THR A 15 -7.406 1.321 -6.335 1.00 0.00 O ATOM 235 CB THR A 15 -4.575 2.018 -5.315 1.00 0.00 C ATOM 236 OG1 THR A 15 -3.746 2.418 -4.246 1.00 0.00 O ATOM 237 CG2 THR A 15 -3.749 2.141 -6.596 1.00 0.00 C ATOM 0 HA THR A 15 -5.588 3.900 -5.515 1.00 0.00 H new ATOM 0 HB THR A 15 -4.905 0.984 -5.211 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.301 2.698 -3.489 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.856 1.521 -6.514 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.345 1.809 -7.446 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.457 3.181 -6.742 1.00 0.00 H new ATOM 245 N VAL A 16 -6.868 3.122 -7.561 1.00 0.00 N ATOM 246 CA VAL A 16 -7.819 2.883 -8.665 1.00 0.00 C ATOM 247 C VAL A 16 -7.173 2.046 -9.776 1.00 0.00 C ATOM 248 O VAL A 16 -5.993 2.218 -10.090 1.00 0.00 O ATOM 249 CB VAL A 16 -8.365 4.229 -9.188 1.00 0.00 C ATOM 250 CG1 VAL A 16 -9.202 4.116 -10.467 1.00 0.00 C ATOM 251 CG2 VAL A 16 -9.244 4.899 -8.121 1.00 0.00 C ATOM 0 H VAL A 16 -6.265 3.929 -7.723 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.663 2.304 -8.291 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.478 4.820 -9.419 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.546 5.106 -10.765 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.593 3.688 -11.264 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.063 3.473 -10.283 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -9.622 5.847 -8.504 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -10.082 4.246 -7.878 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.652 5.080 -7.224 1.00 0.00 H new ATOM 261 N TYR A 17 -7.952 1.141 -10.374 1.00 0.00 N ATOM 262 CA TYR A 17 -7.554 0.288 -11.499 1.00 0.00 C ATOM 263 C TYR A 17 -8.734 0.029 -12.458 1.00 0.00 C ATOM 264 O TYR A 17 -9.842 0.530 -12.258 1.00 0.00 O ATOM 265 CB TYR A 17 -6.911 -1.008 -10.961 1.00 0.00 C ATOM 266 CG TYR A 17 -7.815 -2.028 -10.283 1.00 0.00 C ATOM 267 CD1 TYR A 17 -8.083 -1.923 -8.904 1.00 0.00 C ATOM 268 CD2 TYR A 17 -8.291 -3.146 -11.002 1.00 0.00 C ATOM 269 CE1 TYR A 17 -8.781 -2.950 -8.236 1.00 0.00 C ATOM 270 CE2 TYR A 17 -9.021 -4.155 -10.347 1.00 0.00 C ATOM 271 CZ TYR A 17 -9.247 -4.072 -8.956 1.00 0.00 C ATOM 272 OH TYR A 17 -9.937 -5.058 -8.323 1.00 0.00 O ATOM 0 H TYR A 17 -8.914 0.975 -10.077 1.00 0.00 H new ATOM 0 HA TYR A 17 -6.803 0.804 -12.097 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.414 -1.505 -11.794 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.135 -0.725 -10.250 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -7.753 -1.053 -8.356 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.094 -3.227 -12.061 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.959 -2.879 -7.173 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.408 -4.993 -10.908 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.182 -5.752 -8.969 1.00 0.00 H new ATOM 282 N TYR A 18 -8.499 -0.744 -13.517 1.00 0.00 N ATOM 283 CA TYR A 18 -9.477 -1.130 -14.536 1.00 0.00 C ATOM 284 C TYR A 18 -9.600 -2.656 -14.604 1.00 0.00 C ATOM 285 O TYR A 18 -8.597 -3.369 -14.519 1.00 0.00 O ATOM 286 CB TYR A 18 -9.069 -0.544 -15.898 1.00 0.00 C ATOM 287 CG TYR A 18 -8.862 0.960 -15.887 1.00 0.00 C ATOM 288 CD1 TYR A 18 -9.950 1.823 -16.119 1.00 0.00 C ATOM 289 CD2 TYR A 18 -7.586 1.496 -15.615 1.00 0.00 C ATOM 290 CE1 TYR A 18 -9.764 3.218 -16.067 1.00 0.00 C ATOM 291 CE2 TYR A 18 -7.400 2.890 -15.553 1.00 0.00 C ATOM 292 CZ TYR A 18 -8.493 3.755 -15.774 1.00 0.00 C ATOM 293 OH TYR A 18 -8.328 5.104 -15.708 1.00 0.00 O ATOM 0 H TYR A 18 -7.576 -1.138 -13.698 1.00 0.00 H new ATOM 0 HA TYR A 18 -10.454 -0.728 -14.268 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -8.148 -1.025 -16.227 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -9.837 -0.789 -16.632 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -10.926 1.416 -16.337 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.748 0.834 -15.454 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -10.598 3.879 -16.252 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -6.423 3.297 -15.337 1.00 0.00 H new ATOM 0 HH TYR A 18 -7.394 5.309 -15.496 1.00 0.00 H new ATOM 303 N PHE A 19 -10.820 -3.163 -14.772 1.00 0.00 N ATOM 304 CA PHE A 19 -11.136 -4.593 -14.804 1.00 0.00 C ATOM 305 C PHE A 19 -12.115 -4.922 -15.938 1.00 0.00 C ATOM 306 O PHE A 19 -13.053 -4.166 -16.200 1.00 0.00 O ATOM 307 CB PHE A 19 -11.666 -5.018 -13.426 1.00 0.00 C ATOM 308 CG PHE A 19 -12.296 -6.397 -13.367 1.00 0.00 C ATOM 309 CD1 PHE A 19 -11.496 -7.531 -13.129 1.00 0.00 C ATOM 310 CD2 PHE A 19 -13.687 -6.551 -13.541 1.00 0.00 C ATOM 311 CE1 PHE A 19 -12.081 -8.808 -13.056 1.00 0.00 C ATOM 312 CE2 PHE A 19 -14.272 -7.826 -13.456 1.00 0.00 C ATOM 313 CZ PHE A 19 -13.470 -8.956 -13.217 1.00 0.00 C ATOM 0 H PHE A 19 -11.643 -2.573 -14.894 1.00 0.00 H new ATOM 0 HA PHE A 19 -10.232 -5.164 -15.015 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -10.843 -4.983 -12.712 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -12.404 -4.286 -13.098 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -10.429 -7.420 -13.002 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -14.304 -5.687 -13.740 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -11.463 -9.675 -12.876 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -15.340 -7.938 -13.574 1.00 0.00 H new ATOM 0 HZ PHE A 19 -13.920 -9.936 -13.157 1.00 0.00 H new ATOM 323 N ASN A 20 -11.896 -6.049 -16.614 1.00 0.00 N ATOM 324 CA ASN A 20 -12.728 -6.538 -17.707 1.00 0.00 C ATOM 325 C ASN A 20 -13.662 -7.660 -17.224 1.00 0.00 C ATOM 326 O ASN A 20 -13.201 -8.749 -16.879 1.00 0.00 O ATOM 327 CB ASN A 20 -11.813 -6.979 -18.856 1.00 0.00 C ATOM 328 CG ASN A 20 -12.612 -7.337 -20.089 1.00 0.00 C ATOM 329 OD1 ASN A 20 -13.172 -8.419 -20.184 1.00 0.00 O ATOM 330 ND2 ASN A 20 -12.696 -6.466 -21.065 1.00 0.00 N ATOM 0 H ASN A 20 -11.109 -6.665 -16.408 1.00 0.00 H new ATOM 0 HA ASN A 20 -13.380 -5.744 -18.073 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.113 -6.178 -19.094 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.220 -7.838 -18.542 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -13.229 -6.691 -21.905 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -12.228 -5.563 -20.985 1.00 0.00 H new ATOM 337 N HIS A 21 -14.976 -7.425 -17.225 1.00 0.00 N ATOM 338 CA HIS A 21 -15.955 -8.370 -16.658 1.00 0.00 C ATOM 339 C HIS A 21 -16.258 -9.575 -17.568 1.00 0.00 C ATOM 340 O HIS A 21 -16.766 -10.595 -17.098 1.00 0.00 O ATOM 341 CB HIS A 21 -17.221 -7.612 -16.222 1.00 0.00 C ATOM 342 CG HIS A 21 -18.275 -7.438 -17.294 1.00 0.00 C ATOM 343 ND1 HIS A 21 -19.334 -8.320 -17.534 1.00 0.00 N ATOM 344 CD2 HIS A 21 -18.363 -6.402 -18.178 1.00 0.00 C ATOM 345 CE1 HIS A 21 -20.039 -7.789 -18.547 1.00 0.00 C ATOM 346 NE2 HIS A 21 -19.477 -6.639 -18.955 1.00 0.00 N ATOM 0 H HIS A 21 -15.395 -6.581 -17.615 1.00 0.00 H new ATOM 0 HA HIS A 21 -15.501 -8.819 -15.774 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -17.668 -8.140 -15.379 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -16.928 -6.626 -15.861 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -17.691 -5.560 -18.254 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -20.931 -8.225 -18.973 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -19.816 -6.043 -19.710 1.00 0.00 H new ATOM 354 N ILE A 22 -15.897 -9.485 -18.853 1.00 0.00 N ATOM 355 CA ILE A 22 -16.079 -10.544 -19.859 1.00 0.00 C ATOM 356 C ILE A 22 -14.972 -11.610 -19.763 1.00 0.00 C ATOM 357 O ILE A 22 -15.240 -12.803 -19.926 1.00 0.00 O ATOM 358 CB ILE A 22 -16.146 -9.905 -21.271 1.00 0.00 C ATOM 359 CG1 ILE A 22 -17.264 -8.842 -21.407 1.00 0.00 C ATOM 360 CG2 ILE A 22 -16.269 -10.969 -22.377 1.00 0.00 C ATOM 361 CD1 ILE A 22 -18.699 -9.374 -21.290 1.00 0.00 C ATOM 0 H ILE A 22 -15.456 -8.649 -19.236 1.00 0.00 H new ATOM 0 HA ILE A 22 -17.019 -11.060 -19.666 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.197 -9.384 -21.401 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -17.113 -8.081 -20.641 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.156 -8.348 -22.372 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.313 -10.479 -23.350 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -15.404 -11.631 -22.343 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -17.178 -11.551 -22.222 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -19.403 -8.549 -21.400 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -18.879 -10.111 -22.073 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -18.836 -9.840 -20.314 1.00 0.00 H new ATOM 373 N THR A 23 -13.734 -11.189 -19.477 1.00 0.00 N ATOM 374 CA THR A 23 -12.515 -12.031 -19.519 1.00 0.00 C ATOM 375 C THR A 23 -11.792 -12.176 -18.171 1.00 0.00 C ATOM 376 O THR A 23 -10.843 -12.956 -18.064 1.00 0.00 O ATOM 377 CB THR A 23 -11.518 -11.498 -20.563 1.00 0.00 C ATOM 378 OG1 THR A 23 -11.071 -10.211 -20.198 1.00 0.00 O ATOM 379 CG2 THR A 23 -12.104 -11.403 -21.972 1.00 0.00 C ATOM 0 H THR A 23 -13.539 -10.227 -19.201 1.00 0.00 H new ATOM 0 HA THR A 23 -12.873 -13.023 -19.794 1.00 0.00 H new ATOM 0 HB THR A 23 -10.700 -12.218 -20.581 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.843 -9.628 -20.044 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.347 -11.020 -22.656 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.423 -12.392 -22.301 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.961 -10.729 -21.965 1.00 0.00 H new ATOM 387 N ASN A 24 -12.223 -11.442 -17.137 1.00 0.00 N ATOM 388 CA ASN A 24 -11.579 -11.315 -15.819 1.00 0.00 C ATOM 389 C ASN A 24 -10.146 -10.723 -15.835 1.00 0.00 C ATOM 390 O ASN A 24 -9.413 -10.847 -14.850 1.00 0.00 O ATOM 391 CB ASN A 24 -11.722 -12.618 -15.005 1.00 0.00 C ATOM 392 CG ASN A 24 -13.153 -13.127 -14.944 1.00 0.00 C ATOM 393 OD1 ASN A 24 -14.041 -12.495 -14.389 1.00 0.00 O ATOM 394 ND2 ASN A 24 -13.428 -14.284 -15.506 1.00 0.00 N ATOM 0 H ASN A 24 -13.078 -10.889 -17.199 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.134 -10.542 -15.287 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.087 -13.387 -15.446 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -11.359 -12.448 -13.991 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -14.379 -14.651 -15.478 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -12.690 -14.814 -15.970 1.00 0.00 H new ATOM 401 N ALA A 25 -9.739 -10.066 -16.928 1.00 0.00 N ATOM 402 CA ALA A 25 -8.471 -9.335 -17.023 1.00 0.00 C ATOM 403 C ALA A 25 -8.484 -8.029 -16.198 1.00 0.00 C ATOM 404 O ALA A 25 -9.548 -7.490 -15.882 1.00 0.00 O ATOM 405 CB ALA A 25 -8.163 -9.073 -18.504 1.00 0.00 C ATOM 0 H ALA A 25 -10.291 -10.027 -17.785 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.678 -9.946 -16.591 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.222 -8.530 -18.589 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.083 -10.023 -19.033 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.965 -8.480 -18.943 1.00 0.00 H new ATOM 411 N SER A 26 -7.304 -7.495 -15.859 1.00 0.00 N ATOM 412 CA SER A 26 -7.153 -6.215 -15.144 1.00 0.00 C ATOM 413 C SER A 26 -5.864 -5.467 -15.511 1.00 0.00 C ATOM 414 O SER A 26 -4.847 -6.074 -15.860 1.00 0.00 O ATOM 415 CB SER A 26 -7.247 -6.400 -13.621 1.00 0.00 C ATOM 416 OG SER A 26 -6.251 -7.280 -13.128 1.00 0.00 O ATOM 0 H SER A 26 -6.414 -7.943 -16.075 1.00 0.00 H new ATOM 0 HA SER A 26 -7.988 -5.596 -15.473 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.148 -5.431 -13.132 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.233 -6.788 -13.364 1.00 0.00 H new ATOM 0 HG SER A 26 -6.345 -7.369 -12.157 1.00 0.00 H new ATOM 422 N GLN A 27 -5.917 -4.133 -15.436 1.00 0.00 N ATOM 423 CA GLN A 27 -4.782 -3.218 -15.602 1.00 0.00 C ATOM 424 C GLN A 27 -4.846 -2.062 -14.599 1.00 0.00 C ATOM 425 O GLN A 27 -5.923 -1.550 -14.302 1.00 0.00 O ATOM 426 CB GLN A 27 -4.779 -2.591 -17.008 1.00 0.00 C ATOM 427 CG GLN A 27 -4.254 -3.517 -18.108 1.00 0.00 C ATOM 428 CD GLN A 27 -4.139 -2.857 -19.489 1.00 0.00 C ATOM 429 OE1 GLN A 27 -3.853 -3.514 -20.482 1.00 0.00 O ATOM 430 NE2 GLN A 27 -4.333 -1.560 -19.640 1.00 0.00 N ATOM 0 H GLN A 27 -6.790 -3.640 -15.250 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.883 -3.813 -15.441 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.795 -2.286 -17.260 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.170 -1.687 -16.989 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.273 -3.891 -17.814 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.914 -4.381 -18.185 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.573 -0.983 -18.834 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.243 -1.135 -20.563 1.00 0.00 H new ATOM 439 N PHE A 28 -3.690 -1.586 -14.133 1.00 0.00 N ATOM 440 CA PHE A 28 -3.598 -0.352 -13.350 1.00 0.00 C ATOM 441 C PHE A 28 -3.770 0.895 -14.247 1.00 0.00 C ATOM 442 O PHE A 28 -4.286 1.922 -13.802 1.00 0.00 O ATOM 443 CB PHE A 28 -2.252 -0.358 -12.614 1.00 0.00 C ATOM 444 CG PHE A 28 -1.881 0.975 -12.001 1.00 0.00 C ATOM 445 CD1 PHE A 28 -2.454 1.383 -10.783 1.00 0.00 C ATOM 446 CD2 PHE A 28 -1.002 1.832 -12.688 1.00 0.00 C ATOM 447 CE1 PHE A 28 -2.133 2.644 -10.245 1.00 0.00 C ATOM 448 CE2 PHE A 28 -0.690 3.095 -12.156 1.00 0.00 C ATOM 449 CZ PHE A 28 -1.251 3.499 -10.930 1.00 0.00 C ATOM 0 H PHE A 28 -2.792 -2.044 -14.287 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.406 -0.306 -12.620 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -2.283 -1.112 -11.828 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.469 -0.656 -13.311 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.139 0.731 -10.262 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -0.566 1.519 -13.625 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.565 2.955 -9.305 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.020 3.755 -12.688 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.004 4.465 -10.515 1.00 0.00 H new ATOM 459 N GLU A 29 -3.378 0.795 -15.523 1.00 0.00 N ATOM 460 CA GLU A 29 -3.451 1.875 -16.521 1.00 0.00 C ATOM 461 C GLU A 29 -4.603 1.671 -17.526 1.00 0.00 C ATOM 462 O GLU A 29 -5.056 0.544 -17.756 1.00 0.00 O ATOM 463 CB GLU A 29 -2.081 2.052 -17.201 1.00 0.00 C ATOM 464 CG GLU A 29 -1.668 0.864 -18.089 1.00 0.00 C ATOM 465 CD GLU A 29 -0.217 0.989 -18.608 1.00 0.00 C ATOM 466 OE1 GLU A 29 0.482 -0.051 -18.713 1.00 0.00 O ATOM 467 OE2 GLU A 29 0.242 2.113 -18.937 1.00 0.00 O ATOM 0 H GLU A 29 -2.988 -0.067 -15.904 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.690 2.806 -16.006 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.102 2.957 -17.808 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.322 2.201 -16.433 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.769 -0.062 -17.522 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.349 0.794 -18.937 1.00 0.00 H new ATOM 474 N ARG A 30 -5.080 2.769 -18.127 1.00 0.00 N ATOM 475 CA ARG A 30 -6.305 2.824 -18.951 1.00 0.00 C ATOM 476 C ARG A 30 -6.244 1.828 -20.132 1.00 0.00 C ATOM 477 O ARG A 30 -5.318 1.927 -20.944 1.00 0.00 O ATOM 478 CB ARG A 30 -6.521 4.283 -19.416 1.00 0.00 C ATOM 479 CG ARG A 30 -7.982 4.760 -19.503 1.00 0.00 C ATOM 480 CD ARG A 30 -8.883 4.095 -20.554 1.00 0.00 C ATOM 481 NE ARG A 30 -8.367 4.178 -21.932 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.406 5.218 -22.745 1.00 0.00 C ATOM 483 NH1 ARG A 30 -8.827 6.390 -22.359 1.00 0.00 N ATOM 484 NH2 ARG A 30 -8.030 5.114 -23.986 1.00 0.00 N ATOM 0 H ARG A 30 -4.614 3.673 -18.054 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.163 2.515 -18.354 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.985 4.943 -18.733 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.063 4.401 -20.398 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.442 4.615 -18.525 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.975 5.833 -19.696 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.016 3.046 -20.290 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.868 4.560 -20.518 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.929 3.334 -22.301 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.141 6.528 -21.399 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.842 7.169 -23.017 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.698 4.219 -24.345 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.067 5.928 -24.600 1.00 0.00 H new ATOM 498 N PRO A 31 -7.190 0.873 -20.262 1.00 0.00 N ATOM 499 CA PRO A 31 -7.199 -0.114 -21.348 1.00 0.00 C ATOM 500 C PRO A 31 -7.390 0.545 -22.722 1.00 0.00 C ATOM 501 O PRO A 31 -8.131 1.519 -22.855 1.00 0.00 O ATOM 502 CB PRO A 31 -8.320 -1.103 -21.004 1.00 0.00 C ATOM 503 CG PRO A 31 -9.255 -0.275 -20.125 1.00 0.00 C ATOM 504 CD PRO A 31 -8.279 0.590 -19.340 1.00 0.00 C ATOM 0 HA PRO A 31 -6.242 -0.629 -21.426 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.825 -1.467 -21.899 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -7.939 -1.977 -20.476 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -9.945 0.326 -20.718 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.860 -0.902 -19.470 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -8.755 1.510 -18.999 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.918 0.070 -18.453 1.00 0.00 H new