USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=5 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= 1.14 K(o=1.1,f=-8.6!) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 37:sc= 0.12 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=-0.00298 X(o=-0.003,f=-0.25) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 1.17 K(o=1.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 58 N PRO A 4 -14.622 -2.499 -25.043 1.00 0.00 N ATOM 59 CA PRO A 4 -15.640 -3.467 -24.621 1.00 0.00 C ATOM 60 C PRO A 4 -15.252 -4.348 -23.421 1.00 0.00 C ATOM 61 O PRO A 4 -14.156 -4.911 -23.358 1.00 0.00 O ATOM 62 CB PRO A 4 -15.955 -4.306 -25.864 1.00 0.00 C ATOM 63 CG PRO A 4 -15.714 -3.313 -26.998 1.00 0.00 C ATOM 64 CD PRO A 4 -14.506 -2.523 -26.497 1.00 0.00 C ATOM 0 HA PRO A 4 -16.510 -2.927 -24.247 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -15.305 -5.177 -25.942 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -16.981 -4.674 -25.857 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -15.506 -3.818 -27.941 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -16.578 -2.670 -27.165 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -13.574 -2.995 -26.807 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -14.503 -1.513 -26.906 1.00 0.00 H new ATOM 72 N GLY A 5 -16.182 -4.475 -22.470 1.00 0.00 N ATOM 73 CA GLY A 5 -16.054 -5.278 -21.248 1.00 0.00 C ATOM 74 C GLY A 5 -15.349 -4.597 -20.067 1.00 0.00 C ATOM 75 O GLY A 5 -15.487 -5.077 -18.941 1.00 0.00 O ATOM 0 H GLY A 5 -17.083 -4.001 -22.532 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -17.052 -5.576 -20.927 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -15.511 -6.191 -21.492 1.00 0.00 H new ATOM 79 N TRP A 6 -14.629 -3.490 -20.274 1.00 0.00 N ATOM 80 CA TRP A 6 -13.847 -2.810 -19.229 1.00 0.00 C ATOM 81 C TRP A 6 -14.673 -1.839 -18.366 1.00 0.00 C ATOM 82 O TRP A 6 -15.536 -1.111 -18.860 1.00 0.00 O ATOM 83 CB TRP A 6 -12.642 -2.107 -19.859 1.00 0.00 C ATOM 84 CG TRP A 6 -11.593 -3.022 -20.421 1.00 0.00 C ATOM 85 CD1 TRP A 6 -11.550 -3.459 -21.699 1.00 0.00 C ATOM 86 CD2 TRP A 6 -10.467 -3.670 -19.745 1.00 0.00 C ATOM 87 NE1 TRP A 6 -10.461 -4.287 -21.879 1.00 0.00 N ATOM 88 CE2 TRP A 6 -9.782 -4.483 -20.698 1.00 0.00 C ATOM 89 CE3 TRP A 6 -9.956 -3.667 -18.427 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -8.684 -5.284 -20.360 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -8.830 -4.444 -18.083 1.00 0.00 C ATOM 92 CH2 TRP A 6 -8.200 -5.259 -19.042 1.00 0.00 C ATOM 0 H TRP A 6 -14.570 -3.032 -21.184 1.00 0.00 H new ATOM 0 HA TRP A 6 -13.502 -3.581 -18.540 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -12.998 -1.454 -20.656 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -12.179 -1.468 -19.107 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -12.263 -3.198 -22.467 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -10.194 -4.701 -22.772 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -10.435 -3.061 -17.672 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -8.216 -5.913 -21.103 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -8.447 -4.413 -17.073 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.348 -5.863 -18.765 1.00 0.00 H new ATOM 103 N GLU A 7 -14.367 -1.805 -17.068 1.00 0.00 N ATOM 104 CA GLU A 7 -15.013 -0.990 -16.029 1.00 0.00 C ATOM 105 C GLU A 7 -13.983 -0.535 -14.971 1.00 0.00 C ATOM 106 O GLU A 7 -13.042 -1.272 -14.663 1.00 0.00 O ATOM 107 CB GLU A 7 -16.131 -1.838 -15.389 1.00 0.00 C ATOM 108 CG GLU A 7 -16.999 -1.075 -14.379 1.00 0.00 C ATOM 109 CD GLU A 7 -18.053 -1.990 -13.727 1.00 0.00 C ATOM 110 OE1 GLU A 7 -17.675 -3.016 -13.108 1.00 0.00 O ATOM 111 OE2 GLU A 7 -19.269 -1.677 -13.801 1.00 0.00 O ATOM 0 H GLU A 7 -13.616 -2.380 -16.687 1.00 0.00 H new ATOM 0 HA GLU A 7 -15.438 -0.087 -16.467 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -16.772 -2.230 -16.179 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -15.680 -2.695 -14.889 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -16.363 -0.644 -13.606 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -17.498 -0.246 -14.881 1.00 0.00 H new ATOM 118 N LYS A 8 -14.153 0.660 -14.384 1.00 0.00 N ATOM 119 CA LYS A 8 -13.311 1.153 -13.279 1.00 0.00 C ATOM 120 C LYS A 8 -13.582 0.422 -11.964 1.00 0.00 C ATOM 121 O LYS A 8 -14.724 0.101 -11.626 1.00 0.00 O ATOM 122 CB LYS A 8 -13.477 2.669 -13.082 1.00 0.00 C ATOM 123 CG LYS A 8 -12.636 3.438 -14.106 1.00 0.00 C ATOM 124 CD LYS A 8 -12.765 4.962 -13.982 1.00 0.00 C ATOM 125 CE LYS A 8 -12.108 5.475 -12.694 1.00 0.00 C ATOM 126 NZ LYS A 8 -12.198 6.954 -12.583 1.00 0.00 N ATOM 0 H LYS A 8 -14.882 1.316 -14.663 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.280 0.945 -13.566 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.527 2.942 -13.186 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.174 2.946 -12.072 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.589 3.159 -13.988 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.935 3.136 -15.110 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.300 5.440 -14.845 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.818 5.242 -13.992 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.590 5.015 -11.831 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.061 5.171 -12.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.744 7.264 -11.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.716 7.393 -13.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.197 7.242 -12.577 1.00 0.00 H new ATOM 140 N ARG A 9 -12.508 0.228 -11.202 1.00 0.00 N ATOM 141 CA ARG A 9 -12.457 -0.356 -9.847 1.00 0.00 C ATOM 142 C ARG A 9 -11.483 0.401 -8.948 1.00 0.00 C ATOM 143 O ARG A 9 -10.810 1.351 -9.350 1.00 0.00 O ATOM 144 CB ARG A 9 -12.037 -1.843 -9.900 1.00 0.00 C ATOM 145 CG ARG A 9 -12.971 -2.752 -10.681 1.00 0.00 C ATOM 146 CD ARG A 9 -14.384 -2.857 -10.086 1.00 0.00 C ATOM 147 NE ARG A 9 -15.319 -3.539 -10.999 1.00 0.00 N ATOM 148 CZ ARG A 9 -15.538 -4.835 -11.120 1.00 0.00 C ATOM 149 NH1 ARG A 9 -16.465 -5.248 -11.930 1.00 0.00 N ATOM 150 NH2 ARG A 9 -14.864 -5.732 -10.456 1.00 0.00 N ATOM 0 H ARG A 9 -11.579 0.491 -11.531 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.461 -0.275 -9.430 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.042 -1.907 -10.340 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.960 -2.219 -8.880 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.045 -2.386 -11.705 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -12.534 -3.749 -10.730 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.340 -3.399 -9.141 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.759 -1.858 -9.863 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.864 -2.934 -11.613 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -17.014 -4.574 -12.463 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -16.644 -6.247 -12.033 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -14.130 -5.443 -9.809 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -15.070 -6.723 -10.584 1.00 0.00 H new ATOM 164 N MET A 10 -11.414 -0.079 -7.717 1.00 0.00 N ATOM 165 CA MET A 10 -10.565 0.463 -6.648 1.00 0.00 C ATOM 166 C MET A 10 -10.217 -0.595 -5.584 1.00 0.00 C ATOM 167 O MET A 10 -11.079 -1.363 -5.149 1.00 0.00 O ATOM 168 CB MET A 10 -11.264 1.684 -6.019 1.00 0.00 C ATOM 169 CG MET A 10 -10.369 2.469 -5.052 1.00 0.00 C ATOM 170 SD MET A 10 -11.200 3.812 -4.157 1.00 0.00 S ATOM 171 CE MET A 10 -11.403 5.031 -5.484 1.00 0.00 C ATOM 0 H MET A 10 -11.963 -0.884 -7.416 1.00 0.00 H new ATOM 0 HA MET A 10 -9.616 0.774 -7.085 1.00 0.00 H new ATOM 0 HB2 MET A 10 -11.599 2.350 -6.814 1.00 0.00 H new ATOM 0 HB3 MET A 10 -12.154 1.349 -5.487 1.00 0.00 H new ATOM 0 HG2 MET A 10 -9.948 1.774 -4.325 1.00 0.00 H new ATOM 0 HG3 MET A 10 -9.534 2.889 -5.613 1.00 0.00 H new ATOM 0 HE1 MET A 10 -11.901 5.917 -5.091 1.00 0.00 H new ATOM 0 HE2 MET A 10 -10.425 5.308 -5.876 1.00 0.00 H new ATOM 0 HE3 MET A 10 -12.006 4.601 -6.284 1.00 0.00 H new ATOM 181 N PHE A 11 -8.952 -0.625 -5.160 1.00 0.00 N ATOM 182 CA PHE A 11 -8.441 -1.455 -4.062 1.00 0.00 C ATOM 183 C PHE A 11 -8.842 -0.899 -2.683 1.00 0.00 C ATOM 184 O PHE A 11 -9.099 0.297 -2.528 1.00 0.00 O ATOM 185 CB PHE A 11 -6.907 -1.554 -4.167 1.00 0.00 C ATOM 186 CG PHE A 11 -6.386 -2.304 -5.381 1.00 0.00 C ATOM 187 CD1 PHE A 11 -6.408 -3.711 -5.397 1.00 0.00 C ATOM 188 CD2 PHE A 11 -5.838 -1.607 -6.474 1.00 0.00 C ATOM 189 CE1 PHE A 11 -5.890 -4.415 -6.498 1.00 0.00 C ATOM 190 CE2 PHE A 11 -5.320 -2.311 -7.577 1.00 0.00 C ATOM 191 CZ PHE A 11 -5.347 -3.715 -7.590 1.00 0.00 C ATOM 0 H PHE A 11 -8.226 -0.050 -5.587 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.886 -2.446 -4.153 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -6.494 -0.545 -4.179 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.529 -2.042 -3.269 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.824 -4.252 -4.560 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.815 -0.527 -6.466 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.909 -5.495 -6.505 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.902 -1.771 -8.414 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.952 -4.256 -8.437 1.00 0.00 H new ATOM 231 N THR A 15 -6.481 2.877 -4.094 1.00 0.00 N ATOM 232 CA THR A 15 -5.808 2.950 -5.411 1.00 0.00 C ATOM 233 C THR A 15 -6.739 2.457 -6.521 1.00 0.00 C ATOM 234 O THR A 15 -7.432 1.456 -6.345 1.00 0.00 O ATOM 235 CB THR A 15 -4.502 2.133 -5.414 1.00 0.00 C ATOM 236 OG1 THR A 15 -3.657 2.557 -4.368 1.00 0.00 O ATOM 237 CG2 THR A 15 -3.702 2.254 -6.712 1.00 0.00 C ATOM 0 HA THR A 15 -5.559 3.994 -5.599 1.00 0.00 H new ATOM 0 HB THR A 15 -4.815 1.096 -5.295 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.197 2.781 -3.582 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.797 1.652 -6.639 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.307 1.900 -7.547 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.431 3.297 -6.877 1.00 0.00 H new ATOM 245 N VAL A 16 -6.759 3.129 -7.675 1.00 0.00 N ATOM 246 CA VAL A 16 -7.714 2.884 -8.776 1.00 0.00 C ATOM 247 C VAL A 16 -7.129 1.929 -9.825 1.00 0.00 C ATOM 248 O VAL A 16 -5.929 1.970 -10.113 1.00 0.00 O ATOM 249 CB VAL A 16 -8.150 4.230 -9.397 1.00 0.00 C ATOM 250 CG1 VAL A 16 -8.954 4.107 -10.698 1.00 0.00 C ATOM 251 CG2 VAL A 16 -9.014 5.012 -8.398 1.00 0.00 C ATOM 0 H VAL A 16 -6.098 3.878 -7.882 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.599 2.392 -8.372 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.217 4.742 -9.634 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.216 5.101 -11.059 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.354 3.594 -11.450 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.865 3.538 -10.511 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -9.317 5.960 -8.843 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.900 4.428 -8.148 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.439 5.204 -7.492 1.00 0.00 H new ATOM 261 N TYR A 17 -7.979 1.076 -10.403 1.00 0.00 N ATOM 262 CA TYR A 17 -7.638 0.167 -11.506 1.00 0.00 C ATOM 263 C TYR A 17 -8.826 -0.046 -12.462 1.00 0.00 C ATOM 264 O TYR A 17 -9.910 0.509 -12.264 1.00 0.00 O ATOM 265 CB TYR A 17 -7.101 -1.162 -10.939 1.00 0.00 C ATOM 266 CG TYR A 17 -8.086 -2.083 -10.230 1.00 0.00 C ATOM 267 CD1 TYR A 17 -8.338 -1.917 -8.855 1.00 0.00 C ATOM 268 CD2 TYR A 17 -8.666 -3.172 -10.917 1.00 0.00 C ATOM 269 CE1 TYR A 17 -9.117 -2.861 -8.156 1.00 0.00 C ATOM 270 CE2 TYR A 17 -9.452 -4.115 -10.225 1.00 0.00 C ATOM 271 CZ TYR A 17 -9.666 -3.968 -8.837 1.00 0.00 C ATOM 272 OH TYR A 17 -10.417 -4.876 -8.157 1.00 0.00 O ATOM 0 H TYR A 17 -8.952 0.995 -10.109 1.00 0.00 H new ATOM 0 HA TYR A 17 -6.851 0.626 -12.104 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.653 -1.720 -11.761 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.299 -0.927 -10.239 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -7.933 -1.063 -8.333 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.506 -3.283 -11.979 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.294 -2.737 -7.098 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.890 -4.948 -10.755 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.721 -5.576 -8.772 1.00 0.00 H new ATOM 282 N TYR A 18 -8.625 -0.854 -13.502 1.00 0.00 N ATOM 283 CA TYR A 18 -9.622 -1.222 -14.509 1.00 0.00 C ATOM 284 C TYR A 18 -9.740 -2.750 -14.593 1.00 0.00 C ATOM 285 O TYR A 18 -8.731 -3.457 -14.561 1.00 0.00 O ATOM 286 CB TYR A 18 -9.251 -0.602 -15.867 1.00 0.00 C ATOM 287 CG TYR A 18 -9.102 0.912 -15.846 1.00 0.00 C ATOM 288 CD1 TYR A 18 -7.890 1.493 -15.421 1.00 0.00 C ATOM 289 CD2 TYR A 18 -10.174 1.739 -16.233 1.00 0.00 C ATOM 290 CE1 TYR A 18 -7.762 2.893 -15.332 1.00 0.00 C ATOM 291 CE2 TYR A 18 -10.043 3.140 -16.164 1.00 0.00 C ATOM 292 CZ TYR A 18 -8.847 3.720 -15.691 1.00 0.00 C ATOM 293 OH TYR A 18 -8.747 5.071 -15.581 1.00 0.00 O ATOM 0 H TYR A 18 -7.720 -1.291 -13.674 1.00 0.00 H new ATOM 0 HA TYR A 18 -10.597 -0.829 -14.221 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -8.315 -1.042 -16.210 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -10.016 -0.870 -16.596 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -7.054 0.860 -15.162 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -11.096 1.299 -16.583 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -6.836 3.332 -14.990 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -10.861 3.773 -16.474 1.00 0.00 H new ATOM 0 HH TYR A 18 -9.586 5.486 -15.872 1.00 0.00 H new ATOM 303 N PHE A 19 -10.965 -3.263 -14.701 1.00 0.00 N ATOM 304 CA PHE A 19 -11.296 -4.691 -14.743 1.00 0.00 C ATOM 305 C PHE A 19 -12.219 -5.005 -15.925 1.00 0.00 C ATOM 306 O PHE A 19 -13.141 -4.241 -16.212 1.00 0.00 O ATOM 307 CB PHE A 19 -11.939 -5.101 -13.411 1.00 0.00 C ATOM 308 CG PHE A 19 -12.531 -6.502 -13.379 1.00 0.00 C ATOM 309 CD1 PHE A 19 -11.717 -7.605 -13.055 1.00 0.00 C ATOM 310 CD2 PHE A 19 -13.897 -6.707 -13.658 1.00 0.00 C ATOM 311 CE1 PHE A 19 -12.265 -8.900 -13.001 1.00 0.00 C ATOM 312 CE2 PHE A 19 -14.450 -7.997 -13.578 1.00 0.00 C ATOM 313 CZ PHE A 19 -13.634 -9.095 -13.253 1.00 0.00 C ATOM 0 H PHE A 19 -11.792 -2.670 -14.765 1.00 0.00 H new ATOM 0 HA PHE A 19 -10.382 -5.267 -14.887 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -11.188 -5.024 -12.625 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -12.726 -4.386 -13.171 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -10.668 -7.456 -12.847 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -14.521 -5.870 -13.934 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -11.634 -9.744 -12.766 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -15.503 -8.145 -13.766 1.00 0.00 H new ATOM 0 HZ PHE A 19 -14.058 -10.087 -13.197 1.00 0.00 H new ATOM 323 N ASN A 20 -11.990 -6.133 -16.597 1.00 0.00 N ATOM 324 CA ASN A 20 -12.811 -6.612 -17.702 1.00 0.00 C ATOM 325 C ASN A 20 -13.775 -7.716 -17.234 1.00 0.00 C ATOM 326 O ASN A 20 -13.340 -8.794 -16.827 1.00 0.00 O ATOM 327 CB ASN A 20 -11.889 -7.066 -18.839 1.00 0.00 C ATOM 328 CG ASN A 20 -12.658 -7.326 -20.123 1.00 0.00 C ATOM 329 OD1 ASN A 20 -13.671 -8.008 -20.147 1.00 0.00 O ATOM 330 ND2 ASN A 20 -12.219 -6.780 -21.230 1.00 0.00 N ATOM 0 H ASN A 20 -11.209 -6.752 -16.381 1.00 0.00 H new ATOM 0 HA ASN A 20 -13.443 -5.808 -18.078 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.131 -6.303 -19.018 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.364 -7.973 -18.540 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.723 -6.926 -22.105 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.374 -6.209 -21.217 1.00 0.00 H new ATOM 337 N HIS A 21 -15.086 -7.477 -17.332 1.00 0.00 N ATOM 338 CA HIS A 21 -16.110 -8.421 -16.856 1.00 0.00 C ATOM 339 C HIS A 21 -16.326 -9.629 -17.789 1.00 0.00 C ATOM 340 O HIS A 21 -16.860 -10.654 -17.360 1.00 0.00 O ATOM 341 CB HIS A 21 -17.411 -7.657 -16.549 1.00 0.00 C ATOM 342 CG HIS A 21 -18.366 -7.502 -17.714 1.00 0.00 C ATOM 343 ND1 HIS A 21 -19.296 -8.462 -18.132 1.00 0.00 N ATOM 344 CD2 HIS A 21 -18.484 -6.407 -18.520 1.00 0.00 C ATOM 345 CE1 HIS A 21 -19.949 -7.922 -19.175 1.00 0.00 C ATOM 346 NE2 HIS A 21 -19.480 -6.688 -19.430 1.00 0.00 N ATOM 0 H HIS A 21 -15.470 -6.626 -17.742 1.00 0.00 H new ATOM 0 HA HIS A 21 -15.744 -8.869 -15.932 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -17.932 -8.171 -15.741 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -17.151 -6.665 -16.180 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -17.908 -5.496 -18.457 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -20.738 -8.409 -19.729 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -19.806 -6.066 -20.170 1.00 0.00 H new ATOM 354 N ILE A 22 -15.875 -9.532 -19.045 1.00 0.00 N ATOM 355 CA ILE A 22 -16.028 -10.556 -20.091 1.00 0.00 C ATOM 356 C ILE A 22 -14.849 -11.543 -20.069 1.00 0.00 C ATOM 357 O ILE A 22 -15.044 -12.752 -20.212 1.00 0.00 O ATOM 358 CB ILE A 22 -16.179 -9.876 -21.478 1.00 0.00 C ATOM 359 CG1 ILE A 22 -17.354 -8.865 -21.469 1.00 0.00 C ATOM 360 CG2 ILE A 22 -16.372 -10.925 -22.591 1.00 0.00 C ATOM 361 CD1 ILE A 22 -17.541 -8.071 -22.767 1.00 0.00 C ATOM 0 H ILE A 22 -15.374 -8.707 -19.376 1.00 0.00 H new ATOM 0 HA ILE A 22 -16.932 -11.131 -19.894 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.259 -9.330 -21.686 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -18.276 -9.406 -21.257 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.201 -8.162 -20.650 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.475 -10.421 -23.552 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -15.507 -11.588 -22.620 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -17.270 -11.509 -22.389 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -18.387 -7.392 -22.660 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -16.639 -7.496 -22.975 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -17.730 -8.759 -23.591 1.00 0.00 H new ATOM 373 N THR A 23 -13.629 -11.035 -19.855 1.00 0.00 N ATOM 374 CA THR A 23 -12.368 -11.804 -19.922 1.00 0.00 C ATOM 375 C THR A 23 -11.721 -12.064 -18.553 1.00 0.00 C ATOM 376 O THR A 23 -10.732 -12.796 -18.470 1.00 0.00 O ATOM 377 CB THR A 23 -11.355 -11.103 -20.843 1.00 0.00 C ATOM 378 OG1 THR A 23 -10.928 -9.899 -20.252 1.00 0.00 O ATOM 379 CG2 THR A 23 -11.925 -10.742 -22.217 1.00 0.00 C ATOM 0 H THR A 23 -13.482 -10.052 -19.624 1.00 0.00 H new ATOM 0 HA THR A 23 -12.642 -12.777 -20.329 1.00 0.00 H new ATOM 0 HB THR A 23 -10.540 -11.814 -20.979 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.282 -9.456 -20.841 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.155 -10.251 -22.813 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.253 -11.649 -22.725 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.773 -10.068 -22.094 1.00 0.00 H new ATOM 387 N ASN A 24 -12.263 -11.474 -17.479 1.00 0.00 N ATOM 388 CA ASN A 24 -11.734 -11.488 -16.105 1.00 0.00 C ATOM 389 C ASN A 24 -10.321 -10.873 -15.941 1.00 0.00 C ATOM 390 O ASN A 24 -9.678 -11.063 -14.904 1.00 0.00 O ATOM 391 CB ASN A 24 -11.893 -12.887 -15.470 1.00 0.00 C ATOM 392 CG ASN A 24 -13.288 -13.469 -15.634 1.00 0.00 C ATOM 393 OD1 ASN A 24 -13.544 -14.316 -16.480 1.00 0.00 O ATOM 394 ND2 ASN A 24 -14.240 -13.037 -14.837 1.00 0.00 N ATOM 0 H ASN A 24 -13.132 -10.944 -17.548 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.354 -10.799 -15.531 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.169 -13.566 -15.919 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -11.656 -12.825 -14.408 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -15.186 -13.407 -14.925 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -14.032 -12.331 -14.130 1.00 0.00 H new ATOM 401 N ALA A 25 -9.833 -10.127 -16.939 1.00 0.00 N ATOM 402 CA ALA A 25 -8.554 -9.411 -16.889 1.00 0.00 C ATOM 403 C ALA A 25 -8.618 -8.148 -16.003 1.00 0.00 C ATOM 404 O ALA A 25 -9.695 -7.602 -15.752 1.00 0.00 O ATOM 405 CB ALA A 25 -8.133 -9.076 -18.327 1.00 0.00 C ATOM 0 H ALA A 25 -10.327 -10.002 -17.822 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.805 -10.053 -16.424 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.183 -8.542 -18.313 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.023 -9.998 -18.898 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.894 -8.450 -18.792 1.00 0.00 H new ATOM 411 N SER A 26 -7.461 -7.650 -15.557 1.00 0.00 N ATOM 412 CA SER A 26 -7.332 -6.357 -14.863 1.00 0.00 C ATOM 413 C SER A 26 -5.995 -5.664 -15.156 1.00 0.00 C ATOM 414 O SER A 26 -4.984 -6.323 -15.419 1.00 0.00 O ATOM 415 CB SER A 26 -7.542 -6.501 -13.349 1.00 0.00 C ATOM 416 OG SER A 26 -6.592 -7.376 -12.761 1.00 0.00 O ATOM 0 H SER A 26 -6.572 -8.138 -15.668 1.00 0.00 H new ATOM 0 HA SER A 26 -8.124 -5.721 -15.259 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.471 -5.520 -12.878 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.547 -6.875 -13.157 1.00 0.00 H new ATOM 0 HG SER A 26 -6.758 -7.439 -11.797 1.00 0.00 H new ATOM 422 N GLN A 27 -5.994 -4.327 -15.130 1.00 0.00 N ATOM 423 CA GLN A 27 -4.810 -3.483 -15.346 1.00 0.00 C ATOM 424 C GLN A 27 -4.913 -2.144 -14.587 1.00 0.00 C ATOM 425 O GLN A 27 -6.011 -1.673 -14.291 1.00 0.00 O ATOM 426 CB GLN A 27 -4.583 -3.297 -16.858 1.00 0.00 C ATOM 427 CG GLN A 27 -5.654 -2.486 -17.600 1.00 0.00 C ATOM 428 CD GLN A 27 -5.204 -2.169 -19.025 1.00 0.00 C ATOM 429 OE1 GLN A 27 -5.077 -3.032 -19.886 1.00 0.00 O ATOM 430 NE2 GLN A 27 -4.921 -0.921 -19.320 1.00 0.00 N ATOM 0 H GLN A 27 -6.840 -3.785 -14.953 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.935 -3.984 -14.932 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.619 -2.810 -17.004 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.515 -4.282 -17.320 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.589 -3.046 -17.625 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.853 -1.559 -17.062 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.023 -0.194 -18.612 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.599 -0.679 -20.257 1.00 0.00 H new ATOM 439 N PHE A 28 -3.774 -1.531 -14.251 1.00 0.00 N ATOM 440 CA PHE A 28 -3.706 -0.301 -13.447 1.00 0.00 C ATOM 441 C PHE A 28 -3.917 0.976 -14.282 1.00 0.00 C ATOM 442 O PHE A 28 -4.672 1.867 -13.886 1.00 0.00 O ATOM 443 CB PHE A 28 -2.359 -0.290 -12.708 1.00 0.00 C ATOM 444 CG PHE A 28 -1.986 1.051 -12.104 1.00 0.00 C ATOM 445 CD1 PHE A 28 -1.110 1.908 -12.799 1.00 0.00 C ATOM 446 CD2 PHE A 28 -2.532 1.458 -10.873 1.00 0.00 C ATOM 447 CE1 PHE A 28 -0.782 3.167 -12.266 1.00 0.00 C ATOM 448 CE2 PHE A 28 -2.201 2.717 -10.338 1.00 0.00 C ATOM 449 CZ PHE A 28 -1.326 3.571 -11.033 1.00 0.00 C ATOM 0 H PHE A 28 -2.857 -1.879 -14.533 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.526 -0.301 -12.729 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -2.388 -1.037 -11.914 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.575 -0.593 -13.402 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.689 1.597 -13.744 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -3.205 0.804 -10.338 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.113 3.823 -12.803 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -2.620 3.028 -9.392 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.072 4.536 -10.621 1.00 0.00 H new ATOM 459 N GLU A 29 -3.270 1.060 -15.445 1.00 0.00 N ATOM 460 CA GLU A 29 -3.426 2.148 -16.419 1.00 0.00 C ATOM 461 C GLU A 29 -4.708 1.984 -17.262 1.00 0.00 C ATOM 462 O GLU A 29 -5.329 0.919 -17.262 1.00 0.00 O ATOM 463 CB GLU A 29 -2.151 2.271 -17.278 1.00 0.00 C ATOM 464 CG GLU A 29 -1.826 1.079 -18.198 1.00 0.00 C ATOM 465 CD GLU A 29 -0.978 -0.012 -17.508 1.00 0.00 C ATOM 466 OE1 GLU A 29 -1.514 -0.773 -16.665 1.00 0.00 O ATOM 467 OE2 GLU A 29 0.237 -0.125 -17.813 1.00 0.00 O ATOM 0 H GLU A 29 -2.601 0.352 -15.747 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.551 3.087 -15.880 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.240 3.165 -17.896 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.304 2.428 -16.611 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.758 0.636 -18.550 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.293 1.442 -19.077 1.00 0.00 H new ATOM 474 N ARG A 30 -5.129 3.024 -17.992 1.00 0.00 N ATOM 475 CA ARG A 30 -6.420 3.040 -18.706 1.00 0.00 C ATOM 476 C ARG A 30 -6.391 2.141 -19.959 1.00 0.00 C ATOM 477 O ARG A 30 -5.510 2.337 -20.802 1.00 0.00 O ATOM 478 CB ARG A 30 -6.799 4.489 -19.070 1.00 0.00 C ATOM 479 CG ARG A 30 -8.319 4.682 -19.209 1.00 0.00 C ATOM 480 CD ARG A 30 -8.730 5.586 -20.379 1.00 0.00 C ATOM 481 NE ARG A 30 -9.040 4.792 -21.586 1.00 0.00 N ATOM 482 CZ ARG A 30 -9.949 5.077 -22.499 1.00 0.00 C ATOM 483 NH1 ARG A 30 -10.278 4.180 -23.375 1.00 0.00 N ATOM 484 NH2 ARG A 30 -10.566 6.223 -22.556 1.00 0.00 N ATOM 0 H ARG A 30 -4.587 3.880 -18.107 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.182 2.633 -18.042 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.419 5.164 -18.304 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.314 4.764 -20.006 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.789 3.706 -19.335 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.707 5.105 -18.283 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.601 6.177 -20.096 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.926 6.288 -20.599 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.498 3.940 -21.727 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.835 3.261 -23.355 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.980 4.393 -24.084 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.354 6.951 -21.874 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.261 6.392 -23.283 1.00 0.00 H new ATOM 498 N PRO A 31 -7.331 1.192 -20.145 1.00 0.00 N ATOM 499 CA PRO A 31 -7.387 0.369 -21.355 1.00 0.00 C ATOM 500 C PRO A 31 -7.735 1.220 -22.584 1.00 0.00 C ATOM 501 O PRO A 31 -8.653 2.042 -22.544 1.00 0.00 O ATOM 502 CB PRO A 31 -8.406 -0.738 -21.065 1.00 0.00 C ATOM 503 CG PRO A 31 -9.321 -0.103 -20.020 1.00 0.00 C ATOM 504 CD PRO A 31 -8.365 0.768 -19.210 1.00 0.00 C ATOM 0 HA PRO A 31 -6.422 -0.076 -21.598 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.956 -1.024 -21.961 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -7.925 -1.639 -20.685 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -10.112 0.488 -20.482 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.807 -0.855 -19.398 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -8.883 1.627 -18.784 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.936 0.210 -18.378 1.00 0.00 H new