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= 0.703 K(o=0.7,f=-8.1!) 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 168:sc= 0 (180deg=-0.143) USER MOD Single : A 15 THR OG1 : rot 31:sc= 0.114 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=-0.00205 X(o=-0.0021,f=-0.2) USER MOD Single : A 24 ASN : amide:sc= 0.674 K(o=0.67,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 1.14 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 58 N PRO A 4 -14.746 -2.048 -24.860 1.00 0.00 N ATOM 59 CA PRO A 4 -15.676 -3.160 -24.635 1.00 0.00 C ATOM 60 C PRO A 4 -15.263 -4.139 -23.525 1.00 0.00 C ATOM 61 O PRO A 4 -14.145 -4.659 -23.503 1.00 0.00 O ATOM 62 CB PRO A 4 -15.821 -3.859 -25.990 1.00 0.00 C ATOM 63 CG PRO A 4 -15.632 -2.704 -26.970 1.00 0.00 C ATOM 64 CD PRO A 4 -14.544 -1.870 -26.294 1.00 0.00 C ATOM 0 HA PRO A 4 -16.623 -2.767 -24.265 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -15.071 -4.638 -26.129 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -16.796 -4.332 -26.102 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -15.322 -3.054 -27.955 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -16.551 -2.135 -27.109 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -13.551 -2.204 -26.594 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -14.625 -0.820 -26.574 1.00 0.00 H new ATOM 72 N GLY A 5 -16.195 -4.395 -22.602 1.00 0.00 N ATOM 73 CA GLY A 5 -16.032 -5.294 -21.452 1.00 0.00 C ATOM 74 C GLY A 5 -15.338 -4.696 -20.220 1.00 0.00 C ATOM 75 O GLY A 5 -15.397 -5.309 -19.154 1.00 0.00 O ATOM 0 H GLY A 5 -17.120 -3.966 -22.635 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -17.018 -5.649 -21.152 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -15.464 -6.166 -21.776 1.00 0.00 H new ATOM 79 N TRP A 6 -14.713 -3.518 -20.314 1.00 0.00 N ATOM 80 CA TRP A 6 -13.986 -2.885 -19.202 1.00 0.00 C ATOM 81 C TRP A 6 -14.879 -2.002 -18.316 1.00 0.00 C ATOM 82 O TRP A 6 -15.775 -1.305 -18.797 1.00 0.00 O ATOM 83 CB TRP A 6 -12.782 -2.100 -19.741 1.00 0.00 C ATOM 84 CG TRP A 6 -11.707 -2.938 -20.368 1.00 0.00 C ATOM 85 CD1 TRP A 6 -11.677 -3.318 -21.665 1.00 0.00 C ATOM 86 CD2 TRP A 6 -10.534 -3.559 -19.750 1.00 0.00 C ATOM 87 NE1 TRP A 6 -10.555 -4.079 -21.910 1.00 0.00 N ATOM 88 CE2 TRP A 6 -9.835 -4.295 -20.756 1.00 0.00 C ATOM 89 CE3 TRP A 6 -9.989 -3.589 -18.446 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -8.685 -5.047 -20.482 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -8.818 -4.324 -18.163 1.00 0.00 C ATOM 92 CH2 TRP A 6 -8.172 -5.058 -19.174 1.00 0.00 C ATOM 0 H TRP A 6 -14.696 -2.969 -21.173 1.00 0.00 H new ATOM 0 HA TRP A 6 -13.631 -3.686 -18.554 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -13.137 -1.381 -20.479 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -12.345 -1.528 -18.923 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -12.424 -3.062 -22.402 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -10.291 -4.437 -22.828 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -10.477 -3.041 -17.654 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -8.200 -5.610 -21.265 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -8.414 -4.323 -17.161 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.284 -5.629 -18.946 1.00 0.00 H new ATOM 103 N GLU A 7 -14.586 -1.983 -17.014 1.00 0.00 N ATOM 104 CA GLU A 7 -15.155 -1.074 -16.010 1.00 0.00 C ATOM 105 C GLU A 7 -14.086 -0.650 -14.973 1.00 0.00 C ATOM 106 O GLU A 7 -13.126 -1.385 -14.716 1.00 0.00 O ATOM 107 CB GLU A 7 -16.382 -1.747 -15.362 1.00 0.00 C ATOM 108 CG GLU A 7 -17.186 -0.891 -14.370 1.00 0.00 C ATOM 109 CD GLU A 7 -17.689 0.438 -14.971 1.00 0.00 C ATOM 110 OE1 GLU A 7 -18.901 0.561 -15.275 1.00 0.00 O ATOM 111 OE2 GLU A 7 -16.879 1.385 -15.126 1.00 0.00 O ATOM 0 H GLU A 7 -13.912 -2.633 -16.609 1.00 0.00 H new ATOM 0 HA GLU A 7 -15.487 -0.153 -16.489 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -17.054 -2.071 -16.157 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -16.045 -2.645 -14.844 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -18.041 -1.467 -14.015 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -16.564 -0.675 -13.501 1.00 0.00 H new ATOM 118 N LYS A 8 -14.241 0.535 -14.367 1.00 0.00 N ATOM 119 CA LYS A 8 -13.388 1.036 -13.278 1.00 0.00 C ATOM 120 C LYS A 8 -13.573 0.237 -11.987 1.00 0.00 C ATOM 121 O LYS A 8 -14.665 -0.244 -11.661 1.00 0.00 O ATOM 122 CB LYS A 8 -13.604 2.539 -13.029 1.00 0.00 C ATOM 123 CG LYS A 8 -12.802 3.370 -14.038 1.00 0.00 C ATOM 124 CD LYS A 8 -12.944 4.885 -13.836 1.00 0.00 C ATOM 125 CE LYS A 8 -12.272 5.356 -12.537 1.00 0.00 C ATOM 126 NZ LYS A 8 -12.356 6.832 -12.385 1.00 0.00 N ATOM 0 H LYS A 8 -14.980 1.188 -14.626 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.357 0.896 -13.604 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.664 2.779 -13.112 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.298 2.793 -12.014 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.749 3.099 -13.964 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -13.127 3.114 -15.047 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.501 5.407 -14.684 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -14.001 5.151 -13.815 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.749 4.874 -11.684 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.227 5.048 -12.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.893 7.117 -11.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.880 7.291 -13.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.354 7.122 -12.363 1.00 0.00 H new ATOM 140 N ARG A 9 -12.470 0.092 -11.257 1.00 0.00 N ATOM 141 CA ARG A 9 -12.358 -0.655 -9.993 1.00 0.00 C ATOM 142 C ARG A 9 -11.328 -0.015 -9.055 1.00 0.00 C ATOM 143 O ARG A 9 -10.509 0.787 -9.499 1.00 0.00 O ATOM 144 CB ARG A 9 -11.990 -2.106 -10.354 1.00 0.00 C ATOM 145 CG ARG A 9 -12.463 -3.172 -9.354 1.00 0.00 C ATOM 146 CD ARG A 9 -13.978 -3.160 -9.077 1.00 0.00 C ATOM 147 NE ARG A 9 -14.782 -3.047 -10.313 1.00 0.00 N ATOM 148 CZ ARG A 9 -15.262 -4.029 -11.053 1.00 0.00 C ATOM 149 NH1 ARG A 9 -15.061 -5.285 -10.772 1.00 0.00 N ATOM 150 NH2 ARG A 9 -15.968 -3.752 -12.110 1.00 0.00 N ATOM 0 H ARG A 9 -11.583 0.510 -11.539 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.302 -0.635 -9.449 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.411 -2.337 -11.332 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.906 -2.176 -10.449 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.183 -4.156 -9.731 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.933 -3.029 -8.412 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.254 -4.074 -8.551 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.216 -2.327 -8.416 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.990 -2.100 -10.631 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -14.513 -5.543 -9.951 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -15.452 -6.011 -11.373 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -16.148 -2.780 -12.363 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -16.342 -4.506 -12.686 1.00 0.00 H new ATOM 164 N MET A 10 -11.356 -0.332 -7.758 1.00 0.00 N ATOM 165 CA MET A 10 -10.373 0.192 -6.795 1.00 0.00 C ATOM 166 C MET A 10 -10.185 -0.706 -5.564 1.00 0.00 C ATOM 167 O MET A 10 -11.145 -1.271 -5.033 1.00 0.00 O ATOM 168 CB MET A 10 -10.704 1.646 -6.411 1.00 0.00 C ATOM 169 CG MET A 10 -11.905 1.816 -5.478 1.00 0.00 C ATOM 170 SD MET A 10 -12.524 3.518 -5.332 1.00 0.00 S ATOM 171 CE MET A 10 -13.301 3.738 -6.960 1.00 0.00 C ATOM 0 H MET A 10 -12.052 -0.953 -7.345 1.00 0.00 H new ATOM 0 HA MET A 10 -9.407 0.188 -7.300 1.00 0.00 H new ATOM 0 HB2 MET A 10 -9.829 2.087 -5.934 1.00 0.00 H new ATOM 0 HB3 MET A 10 -10.890 2.213 -7.323 1.00 0.00 H new ATOM 0 HG2 MET A 10 -12.715 1.179 -5.833 1.00 0.00 H new ATOM 0 HG3 MET A 10 -11.630 1.458 -4.486 1.00 0.00 H new ATOM 0 HE1 MET A 10 -13.908 4.643 -6.954 1.00 0.00 H new ATOM 0 HE2 MET A 10 -12.528 3.824 -7.723 1.00 0.00 H new ATOM 0 HE3 MET A 10 -13.934 2.878 -7.180 1.00 0.00 H new ATOM 181 N PHE A 11 -8.934 -0.838 -5.118 1.00 0.00 N ATOM 182 CA PHE A 11 -8.563 -1.489 -3.858 1.00 0.00 C ATOM 183 C PHE A 11 -9.029 -0.671 -2.640 1.00 0.00 C ATOM 184 O PHE A 11 -9.130 0.559 -2.698 1.00 0.00 O ATOM 185 CB PHE A 11 -7.037 -1.689 -3.816 1.00 0.00 C ATOM 186 CG PHE A 11 -6.496 -2.693 -4.816 1.00 0.00 C ATOM 187 CD1 PHE A 11 -6.034 -2.270 -6.077 1.00 0.00 C ATOM 188 CD2 PHE A 11 -6.441 -4.059 -4.478 1.00 0.00 C ATOM 189 CE1 PHE A 11 -5.540 -3.209 -7.001 1.00 0.00 C ATOM 190 CE2 PHE A 11 -5.937 -4.996 -5.398 1.00 0.00 C ATOM 191 CZ PHE A 11 -5.492 -4.573 -6.663 1.00 0.00 C ATOM 0 H PHE A 11 -8.129 -0.486 -5.636 1.00 0.00 H new ATOM 0 HA PHE A 11 -9.062 -2.457 -3.811 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -6.554 -0.728 -3.991 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.755 -2.009 -2.813 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.059 -1.222 -6.336 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.787 -4.388 -3.509 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.197 -2.882 -7.971 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.892 -6.042 -5.132 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.114 -5.294 -7.373 1.00 0.00 H new ATOM 231 N THR A 15 -6.346 2.734 -4.148 1.00 0.00 N ATOM 232 CA THR A 15 -5.646 2.620 -5.446 1.00 0.00 C ATOM 233 C THR A 15 -6.620 2.165 -6.535 1.00 0.00 C ATOM 234 O THR A 15 -7.255 1.117 -6.405 1.00 0.00 O ATOM 235 CB THR A 15 -4.454 1.644 -5.384 1.00 0.00 C ATOM 236 OG1 THR A 15 -3.583 1.974 -4.323 1.00 0.00 O ATOM 237 CG2 THR A 15 -3.629 1.668 -6.673 1.00 0.00 C ATOM 0 HA THR A 15 -5.256 3.609 -5.685 1.00 0.00 H new ATOM 0 HB THR A 15 -4.884 0.653 -5.237 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.096 2.380 -3.593 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.799 0.966 -6.587 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.260 1.382 -7.514 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.239 2.673 -6.837 1.00 0.00 H new ATOM 245 N VAL A 16 -6.733 2.937 -7.619 1.00 0.00 N ATOM 246 CA VAL A 16 -7.699 2.726 -8.712 1.00 0.00 C ATOM 247 C VAL A 16 -7.068 1.929 -9.862 1.00 0.00 C ATOM 248 O VAL A 16 -5.892 2.104 -10.187 1.00 0.00 O ATOM 249 CB VAL A 16 -8.270 4.084 -9.175 1.00 0.00 C ATOM 250 CG1 VAL A 16 -9.165 3.991 -10.417 1.00 0.00 C ATOM 251 CG2 VAL A 16 -9.102 4.731 -8.058 1.00 0.00 C ATOM 0 H VAL A 16 -6.139 3.752 -7.769 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.531 2.125 -8.345 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.396 4.684 -9.427 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.527 4.985 -10.680 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.592 3.582 -11.249 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.013 3.340 -10.206 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -9.495 5.687 -8.404 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.929 4.073 -7.793 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.473 4.893 -7.183 1.00 0.00 H new ATOM 261 N TYR A 17 -7.861 1.048 -10.473 1.00 0.00 N ATOM 262 CA TYR A 17 -7.501 0.190 -11.606 1.00 0.00 C ATOM 263 C TYR A 17 -8.707 -0.060 -12.535 1.00 0.00 C ATOM 264 O TYR A 17 -9.801 0.476 -12.335 1.00 0.00 O ATOM 265 CB TYR A 17 -6.879 -1.119 -11.076 1.00 0.00 C ATOM 266 CG TYR A 17 -7.796 -2.096 -10.352 1.00 0.00 C ATOM 267 CD1 TYR A 17 -8.019 -1.958 -8.969 1.00 0.00 C ATOM 268 CD2 TYR A 17 -8.340 -3.204 -11.037 1.00 0.00 C ATOM 269 CE1 TYR A 17 -8.741 -2.942 -8.266 1.00 0.00 C ATOM 270 CE2 TYR A 17 -9.075 -4.184 -10.343 1.00 0.00 C ATOM 271 CZ TYR A 17 -9.251 -4.069 -8.947 1.00 0.00 C ATOM 272 OH TYR A 17 -9.918 -5.031 -8.254 1.00 0.00 O ATOM 0 H TYR A 17 -8.826 0.905 -10.175 1.00 0.00 H new ATOM 0 HA TYR A 17 -6.756 0.697 -12.219 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.430 -1.643 -11.920 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.068 -0.854 -10.397 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -7.635 -1.095 -8.445 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.191 -3.301 -12.102 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.905 -2.834 -7.204 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.502 -5.020 -10.876 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.205 -5.738 -8.869 1.00 0.00 H new ATOM 282 N TYR A 18 -8.506 -0.869 -13.574 1.00 0.00 N ATOM 283 CA TYR A 18 -9.506 -1.231 -14.578 1.00 0.00 C ATOM 284 C TYR A 18 -9.643 -2.756 -14.656 1.00 0.00 C ATOM 285 O TYR A 18 -8.641 -3.474 -14.651 1.00 0.00 O ATOM 286 CB TYR A 18 -9.111 -0.611 -15.929 1.00 0.00 C ATOM 287 CG TYR A 18 -8.914 0.896 -15.877 1.00 0.00 C ATOM 288 CD1 TYR A 18 -9.997 1.756 -16.136 1.00 0.00 C ATOM 289 CD2 TYR A 18 -7.658 1.441 -15.542 1.00 0.00 C ATOM 290 CE1 TYR A 18 -9.835 3.151 -16.048 1.00 0.00 C ATOM 291 CE2 TYR A 18 -7.490 2.836 -15.446 1.00 0.00 C ATOM 292 CZ TYR A 18 -8.581 3.696 -15.699 1.00 0.00 C ATOM 293 OH TYR A 18 -8.431 5.045 -15.617 1.00 0.00 O ATOM 0 H TYR A 18 -7.602 -1.309 -13.747 1.00 0.00 H new ATOM 0 HA TYR A 18 -10.483 -0.836 -14.299 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -8.189 -1.077 -16.277 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -9.882 -0.842 -16.664 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -10.958 1.343 -16.404 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.820 0.785 -15.358 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -10.671 3.805 -16.248 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -6.528 3.248 -15.179 1.00 0.00 H new ATOM 0 HH TYR A 18 -7.508 5.257 -15.365 1.00 0.00 H new ATOM 303 N PHE A 19 -10.876 -3.259 -14.724 1.00 0.00 N ATOM 304 CA PHE A 19 -11.204 -4.689 -14.753 1.00 0.00 C ATOM 305 C PHE A 19 -12.143 -5.014 -15.920 1.00 0.00 C ATOM 306 O PHE A 19 -13.078 -4.264 -16.199 1.00 0.00 O ATOM 307 CB PHE A 19 -11.794 -5.101 -13.393 1.00 0.00 C ATOM 308 CG PHE A 19 -12.456 -6.469 -13.362 1.00 0.00 C ATOM 309 CD1 PHE A 19 -13.832 -6.610 -13.646 1.00 0.00 C ATOM 310 CD2 PHE A 19 -11.697 -7.611 -13.041 1.00 0.00 C ATOM 311 CE1 PHE A 19 -14.441 -7.876 -13.584 1.00 0.00 C ATOM 312 CE2 PHE A 19 -12.302 -8.879 -12.998 1.00 0.00 C ATOM 313 CZ PHE A 19 -13.676 -9.013 -13.266 1.00 0.00 C ATOM 0 H PHE A 19 -11.703 -2.664 -14.762 1.00 0.00 H new ATOM 0 HA PHE A 19 -10.297 -5.270 -14.920 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -10.997 -5.084 -12.649 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -12.528 -4.353 -13.092 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -14.418 -5.743 -13.912 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -10.643 -7.512 -12.826 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -15.498 -7.976 -13.781 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -11.711 -9.751 -12.759 1.00 0.00 H new ATOM 0 HZ PHE A 19 -14.143 -9.986 -13.228 1.00 0.00 H new ATOM 323 N ASN A 20 -11.907 -6.139 -16.595 1.00 0.00 N ATOM 324 CA ASN A 20 -12.721 -6.622 -17.705 1.00 0.00 C ATOM 325 C ASN A 20 -13.665 -7.741 -17.235 1.00 0.00 C ATOM 326 O ASN A 20 -13.217 -8.807 -16.812 1.00 0.00 O ATOM 327 CB ASN A 20 -11.794 -7.056 -18.848 1.00 0.00 C ATOM 328 CG ASN A 20 -12.556 -7.365 -20.126 1.00 0.00 C ATOM 329 OD1 ASN A 20 -13.550 -8.073 -20.137 1.00 0.00 O ATOM 330 ND2 ASN A 20 -12.121 -6.841 -21.247 1.00 0.00 N ATOM 0 H ASN A 20 -11.123 -6.754 -16.377 1.00 0.00 H new ATOM 0 HA ASN A 20 -13.363 -5.826 -18.082 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.068 -6.267 -19.043 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.232 -7.938 -18.541 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.613 -7.026 -22.121 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.291 -6.248 -21.245 1.00 0.00 H new ATOM 337 N HIS A 21 -14.979 -7.518 -17.339 1.00 0.00 N ATOM 338 CA HIS A 21 -15.997 -8.453 -16.844 1.00 0.00 C ATOM 339 C HIS A 21 -16.231 -9.661 -17.772 1.00 0.00 C ATOM 340 O HIS A 21 -16.753 -10.687 -17.332 1.00 0.00 O ATOM 341 CB HIS A 21 -17.287 -7.675 -16.524 1.00 0.00 C ATOM 342 CG HIS A 21 -18.273 -7.551 -17.669 1.00 0.00 C ATOM 343 ND1 HIS A 21 -19.220 -8.515 -18.029 1.00 0.00 N ATOM 344 CD2 HIS A 21 -18.392 -6.487 -18.516 1.00 0.00 C ATOM 345 CE1 HIS A 21 -19.886 -8.010 -19.082 1.00 0.00 C ATOM 346 NE2 HIS A 21 -19.410 -6.793 -19.394 1.00 0.00 N ATOM 0 H HIS A 21 -15.369 -6.680 -17.771 1.00 0.00 H new ATOM 0 HA HIS A 21 -15.625 -8.904 -15.924 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -17.787 -8.163 -15.687 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -17.014 -6.673 -16.192 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -17.803 -5.582 -18.501 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -20.689 -8.511 -19.603 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -19.745 -6.197 -20.151 1.00 0.00 H new ATOM 354 N ILE A 22 -15.805 -9.562 -19.037 1.00 0.00 N ATOM 355 CA ILE A 22 -15.968 -10.596 -20.072 1.00 0.00 C ATOM 356 C ILE A 22 -14.801 -11.595 -20.037 1.00 0.00 C ATOM 357 O ILE A 22 -15.010 -12.804 -20.162 1.00 0.00 O ATOM 358 CB ILE A 22 -16.107 -9.926 -21.466 1.00 0.00 C ATOM 359 CG1 ILE A 22 -17.284 -8.919 -21.467 1.00 0.00 C ATOM 360 CG2 ILE A 22 -16.289 -10.984 -22.573 1.00 0.00 C ATOM 361 CD1 ILE A 22 -17.511 -8.175 -22.788 1.00 0.00 C ATOM 0 H ILE A 22 -15.321 -8.733 -19.382 1.00 0.00 H new ATOM 0 HA ILE A 22 -16.879 -11.160 -19.872 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.187 -9.380 -21.675 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -18.198 -9.454 -21.209 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.112 -8.184 -20.681 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.384 -10.488 -23.539 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -15.424 -11.646 -22.589 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -17.188 -11.567 -22.375 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -18.357 -7.496 -22.682 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -16.617 -7.605 -23.043 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -17.720 -8.895 -23.580 1.00 0.00 H new ATOM 373 N THR A 23 -13.577 -11.100 -19.823 1.00 0.00 N ATOM 374 CA THR A 23 -12.326 -11.887 -19.870 1.00 0.00 C ATOM 375 C THR A 23 -11.715 -12.168 -18.489 1.00 0.00 C ATOM 376 O THR A 23 -10.761 -12.941 -18.385 1.00 0.00 O ATOM 377 CB THR A 23 -11.285 -11.188 -20.759 1.00 0.00 C ATOM 378 OG1 THR A 23 -10.878 -9.984 -20.155 1.00 0.00 O ATOM 379 CG2 THR A 23 -11.812 -10.828 -22.149 1.00 0.00 C ATOM 0 H THR A 23 -13.418 -10.116 -19.606 1.00 0.00 H new ATOM 0 HA THR A 23 -12.601 -12.853 -20.293 1.00 0.00 H new ATOM 0 HB THR A 23 -10.466 -11.899 -20.869 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.213 -9.541 -20.723 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.024 -10.338 -22.721 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.125 -11.735 -22.666 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.663 -10.154 -22.052 1.00 0.00 H new ATOM 387 N ASN A 24 -12.251 -11.551 -17.426 1.00 0.00 N ATOM 388 CA ASN A 24 -11.722 -11.561 -16.053 1.00 0.00 C ATOM 389 C ASN A 24 -10.285 -10.985 -15.925 1.00 0.00 C ATOM 390 O ASN A 24 -9.592 -11.237 -14.935 1.00 0.00 O ATOM 391 CB ASN A 24 -11.940 -12.959 -15.426 1.00 0.00 C ATOM 392 CG ASN A 24 -12.238 -12.923 -13.934 1.00 0.00 C ATOM 393 OD1 ASN A 24 -13.328 -13.250 -13.485 1.00 0.00 O ATOM 394 ND2 ASN A 24 -11.294 -12.528 -13.111 1.00 0.00 N ATOM 0 H ASN A 24 -13.108 -11.004 -17.504 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.294 -10.853 -15.453 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -12.765 -13.453 -15.940 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -11.050 -13.565 -15.595 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -11.473 -12.496 -12.107 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.382 -12.253 -13.475 1.00 0.00 H new ATOM 401 N ALA A 25 -9.823 -10.210 -16.914 1.00 0.00 N ATOM 402 CA ALA A 25 -8.538 -9.507 -16.880 1.00 0.00 C ATOM 403 C ALA A 25 -8.592 -8.229 -16.017 1.00 0.00 C ATOM 404 O ALA A 25 -9.666 -7.682 -15.757 1.00 0.00 O ATOM 405 CB ALA A 25 -8.109 -9.202 -18.322 1.00 0.00 C ATOM 0 H ALA A 25 -10.344 -10.052 -17.777 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.795 -10.149 -16.407 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.153 -8.678 -18.314 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.007 -10.135 -18.876 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.862 -8.576 -18.801 1.00 0.00 H new ATOM 411 N SER A 26 -7.430 -7.721 -15.597 1.00 0.00 N ATOM 412 CA SER A 26 -7.298 -6.414 -14.932 1.00 0.00 C ATOM 413 C SER A 26 -5.952 -5.742 -15.226 1.00 0.00 C ATOM 414 O SER A 26 -4.944 -6.417 -15.463 1.00 0.00 O ATOM 415 CB SER A 26 -7.523 -6.528 -13.417 1.00 0.00 C ATOM 416 OG SER A 26 -6.584 -7.395 -12.802 1.00 0.00 O ATOM 0 H SER A 26 -6.541 -8.209 -15.709 1.00 0.00 H new ATOM 0 HA SER A 26 -8.078 -5.778 -15.349 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.452 -5.539 -12.965 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.532 -6.894 -13.227 1.00 0.00 H new ATOM 0 HG SER A 26 -6.761 -7.438 -11.839 1.00 0.00 H new ATOM 422 N GLN A 27 -5.938 -4.406 -15.229 1.00 0.00 N ATOM 423 CA GLN A 27 -4.741 -3.583 -15.434 1.00 0.00 C ATOM 424 C GLN A 27 -4.836 -2.244 -14.681 1.00 0.00 C ATOM 425 O GLN A 27 -5.928 -1.722 -14.457 1.00 0.00 O ATOM 426 CB GLN A 27 -4.495 -3.392 -16.943 1.00 0.00 C ATOM 427 CG GLN A 27 -5.501 -2.486 -17.668 1.00 0.00 C ATOM 428 CD GLN A 27 -5.105 -2.287 -19.131 1.00 0.00 C ATOM 429 OE1 GLN A 27 -4.951 -3.224 -19.906 1.00 0.00 O ATOM 430 NE2 GLN A 27 -4.898 -1.063 -19.562 1.00 0.00 N ATOM 0 H GLN A 27 -6.782 -3.851 -15.085 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.880 -4.102 -15.014 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.496 -2.979 -17.081 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.504 -4.371 -17.422 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.497 -2.926 -17.614 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.552 -1.519 -17.167 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.022 -0.272 -18.930 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.614 -0.904 -20.529 1.00 0.00 H new ATOM 439 N PHE A 28 -3.694 -1.670 -14.289 1.00 0.00 N ATOM 440 CA PHE A 28 -3.633 -0.433 -13.504 1.00 0.00 C ATOM 441 C PHE A 28 -3.841 0.840 -14.349 1.00 0.00 C ATOM 442 O PHE A 28 -4.490 1.784 -13.900 1.00 0.00 O ATOM 443 CB PHE A 28 -2.287 -0.421 -12.765 1.00 0.00 C ATOM 444 CG PHE A 28 -1.938 0.905 -12.123 1.00 0.00 C ATOM 445 CD1 PHE A 28 -1.100 1.807 -12.805 1.00 0.00 C ATOM 446 CD2 PHE A 28 -2.475 1.253 -10.870 1.00 0.00 C ATOM 447 CE1 PHE A 28 -0.797 3.056 -12.236 1.00 0.00 C ATOM 448 CE2 PHE A 28 -2.166 2.501 -10.298 1.00 0.00 C ATOM 449 CZ PHE A 28 -1.327 3.402 -10.979 1.00 0.00 C ATOM 0 H PHE A 28 -2.776 -2.056 -14.510 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.459 -0.421 -12.793 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -2.303 -1.191 -11.994 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.498 -0.690 -13.468 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.689 1.539 -13.767 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -3.123 0.564 -10.348 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.158 3.749 -12.763 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -2.574 2.768 -9.334 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.090 4.359 -10.537 1.00 0.00 H new ATOM 459 N GLU A 29 -3.307 0.871 -15.574 1.00 0.00 N ATOM 460 CA GLU A 29 -3.356 2.038 -16.469 1.00 0.00 C ATOM 461 C GLU A 29 -4.592 2.034 -17.389 1.00 0.00 C ATOM 462 O GLU A 29 -5.187 0.986 -17.649 1.00 0.00 O ATOM 463 CB GLU A 29 -2.038 2.154 -17.255 1.00 0.00 C ATOM 464 CG GLU A 29 -1.817 1.024 -18.278 1.00 0.00 C ATOM 465 CD GLU A 29 -0.424 1.092 -18.945 1.00 0.00 C ATOM 466 OE1 GLU A 29 0.079 2.204 -19.244 1.00 0.00 O ATOM 467 OE2 GLU A 29 0.180 0.019 -19.200 1.00 0.00 O ATOM 0 H GLU A 29 -2.819 0.073 -15.981 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.464 2.929 -15.851 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.021 3.111 -17.777 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.206 2.160 -16.551 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.931 0.061 -17.781 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.587 1.079 -19.047 1.00 0.00 H new ATOM 474 N ARG A 30 -4.971 3.209 -17.909 1.00 0.00 N ATOM 475 CA ARG A 30 -6.167 3.423 -18.747 1.00 0.00 C ATOM 476 C ARG A 30 -6.192 2.497 -19.989 1.00 0.00 C ATOM 477 O ARG A 30 -5.268 2.579 -20.806 1.00 0.00 O ATOM 478 CB ARG A 30 -6.208 4.920 -19.129 1.00 0.00 C ATOM 479 CG ARG A 30 -7.258 5.310 -20.181 1.00 0.00 C ATOM 480 CD ARG A 30 -8.710 5.115 -19.729 1.00 0.00 C ATOM 481 NE ARG A 30 -9.537 4.690 -20.872 1.00 0.00 N ATOM 482 CZ ARG A 30 -10.673 5.195 -21.305 1.00 0.00 C ATOM 483 NH1 ARG A 30 -11.229 4.694 -22.366 1.00 0.00 N ATOM 484 NH2 ARG A 30 -11.296 6.176 -20.717 1.00 0.00 N ATOM 0 H ARG A 30 -4.440 4.066 -17.756 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.063 3.159 -18.185 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.392 5.502 -18.226 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.224 5.209 -19.500 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.112 6.356 -20.452 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.088 4.720 -21.082 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.756 4.367 -18.937 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.099 6.044 -19.313 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.180 3.894 -21.401 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.786 3.917 -22.855 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.109 5.078 -22.710 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.906 6.595 -19.873 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.174 6.525 -21.100 1.00 0.00 H new ATOM 498 N PRO A 31 -7.229 1.651 -20.177 1.00 0.00 N ATOM 499 CA PRO A 31 -7.370 0.785 -21.350 1.00 0.00 C ATOM 500 C PRO A 31 -7.914 1.538 -22.576 1.00 0.00 C ATOM 501 O PRO A 31 -8.694 2.486 -22.450 1.00 0.00 O ATOM 502 CB PRO A 31 -8.301 -0.349 -20.906 1.00 0.00 C ATOM 503 CG PRO A 31 -9.217 0.343 -19.898 1.00 0.00 C ATOM 504 CD PRO A 31 -8.279 1.338 -19.215 1.00 0.00 C ATOM 0 HA PRO A 31 -6.403 0.404 -21.678 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.861 -0.764 -21.744 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -7.749 -1.172 -20.453 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -10.052 0.845 -20.388 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.643 -0.364 -19.187 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -8.817 2.240 -18.923 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.856 0.910 -18.306 1.00 0.00 H new