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= 0.877 K(o=0.88,f=-8.7!) 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 22: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= -0.0013 X(o=-0.0013,f=-0.23) USER MOD Single : A 24 ASN : amide:sc= -0.107 X(o=-0.11,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 1.18 K(o=1.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 58 N PRO A 4 -14.649 -2.067 -24.942 1.00 0.00 N ATOM 59 CA PRO A 4 -15.599 -3.162 -24.720 1.00 0.00 C ATOM 60 C PRO A 4 -15.193 -4.158 -23.621 1.00 0.00 C ATOM 61 O PRO A 4 -14.076 -4.680 -23.603 1.00 0.00 O ATOM 62 CB PRO A 4 -15.769 -3.846 -26.080 1.00 0.00 C ATOM 63 CG PRO A 4 -15.566 -2.686 -27.051 1.00 0.00 C ATOM 64 CD PRO A 4 -14.459 -1.878 -26.376 1.00 0.00 C ATOM 0 HA PRO A 4 -16.536 -2.755 -24.340 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -15.035 -4.638 -26.232 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -16.754 -4.299 -26.188 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -15.269 -3.033 -28.041 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -16.476 -2.100 -27.178 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -13.474 -2.225 -26.689 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -14.525 -0.824 -26.644 1.00 0.00 H new ATOM 72 N GLY A 5 -16.126 -4.421 -22.704 1.00 0.00 N ATOM 73 CA GLY A 5 -15.966 -5.324 -21.557 1.00 0.00 C ATOM 74 C GLY A 5 -15.286 -4.722 -20.319 1.00 0.00 C ATOM 75 O GLY A 5 -15.398 -5.308 -19.243 1.00 0.00 O ATOM 0 H GLY A 5 -17.052 -3.995 -22.739 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -16.951 -5.688 -21.266 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -15.389 -6.191 -21.879 1.00 0.00 H new ATOM 79 N TRP A 6 -14.620 -3.568 -20.416 1.00 0.00 N ATOM 80 CA TRP A 6 -13.907 -2.937 -19.293 1.00 0.00 C ATOM 81 C TRP A 6 -14.805 -2.016 -18.449 1.00 0.00 C ATOM 82 O TRP A 6 -15.675 -1.314 -18.970 1.00 0.00 O ATOM 83 CB TRP A 6 -12.671 -2.191 -19.812 1.00 0.00 C ATOM 84 CG TRP A 6 -11.604 -3.050 -20.421 1.00 0.00 C ATOM 85 CD1 TRP A 6 -11.557 -3.429 -21.717 1.00 0.00 C ATOM 86 CD2 TRP A 6 -10.449 -3.681 -19.781 1.00 0.00 C ATOM 87 NE1 TRP A 6 -10.443 -4.211 -21.938 1.00 0.00 N ATOM 88 CE2 TRP A 6 -9.746 -4.432 -20.771 1.00 0.00 C ATOM 89 CE3 TRP A 6 -9.925 -3.705 -18.468 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -8.611 -5.199 -20.472 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -8.769 -4.454 -18.161 1.00 0.00 C ATOM 92 CH2 TRP A 6 -8.119 -5.206 -19.157 1.00 0.00 C ATOM 0 H TRP A 6 -14.558 -3.037 -21.285 1.00 0.00 H new ATOM 0 HA TRP A 6 -13.588 -3.734 -18.622 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -12.994 -1.462 -20.556 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -12.234 -1.631 -18.986 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -12.284 -3.159 -22.469 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -10.170 -4.579 -22.849 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -10.417 -3.142 -17.689 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -8.122 -5.776 -21.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -8.380 -4.450 -17.153 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.243 -5.788 -18.910 1.00 0.00 H new ATOM 103 N GLU A 7 -14.545 -1.968 -17.140 1.00 0.00 N ATOM 104 CA GLU A 7 -15.141 -1.032 -16.174 1.00 0.00 C ATOM 105 C GLU A 7 -14.131 -0.654 -15.065 1.00 0.00 C ATOM 106 O GLU A 7 -13.196 -1.409 -14.777 1.00 0.00 O ATOM 107 CB GLU A 7 -16.428 -1.669 -15.605 1.00 0.00 C ATOM 108 CG GLU A 7 -17.272 -0.801 -14.657 1.00 0.00 C ATOM 109 CD GLU A 7 -17.687 0.548 -15.274 1.00 0.00 C ATOM 110 OE1 GLU A 7 -18.860 0.706 -15.691 1.00 0.00 O ATOM 111 OE2 GLU A 7 -16.843 1.478 -15.328 1.00 0.00 O ATOM 0 H GLU A 7 -13.883 -2.609 -16.701 1.00 0.00 H new ATOM 0 HA GLU A 7 -15.402 -0.098 -16.672 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -17.058 -1.968 -16.443 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -16.150 -2.580 -15.074 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -18.167 -1.353 -14.371 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -16.706 -0.616 -13.744 1.00 0.00 H new ATOM 118 N LYS A 8 -14.303 0.512 -14.426 1.00 0.00 N ATOM 119 CA LYS A 8 -13.499 0.964 -13.279 1.00 0.00 C ATOM 120 C LYS A 8 -13.773 0.137 -12.019 1.00 0.00 C ATOM 121 O LYS A 8 -14.907 -0.269 -11.744 1.00 0.00 O ATOM 122 CB LYS A 8 -13.743 2.455 -12.992 1.00 0.00 C ATOM 123 CG LYS A 8 -12.936 3.335 -13.954 1.00 0.00 C ATOM 124 CD LYS A 8 -13.221 4.835 -13.790 1.00 0.00 C ATOM 125 CE LYS A 8 -12.753 5.361 -12.424 1.00 0.00 C ATOM 126 NZ LYS A 8 -12.981 6.824 -12.295 1.00 0.00 N ATOM 0 H LYS A 8 -15.021 1.183 -14.698 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.453 0.819 -13.551 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.805 2.680 -13.091 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.464 2.682 -11.963 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.873 3.155 -13.795 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -13.159 3.040 -14.979 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.719 5.389 -14.584 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -14.290 5.016 -13.902 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -13.285 4.838 -11.630 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.693 5.144 -12.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -12.654 7.145 -11.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.453 7.324 -13.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.996 7.027 -12.395 1.00 0.00 H new ATOM 140 N ARG A 9 -12.716 -0.061 -11.235 1.00 0.00 N ATOM 141 CA ARG A 9 -12.697 -0.752 -9.930 1.00 0.00 C ATOM 142 C ARG A 9 -11.631 -0.142 -9.002 1.00 0.00 C ATOM 143 O ARG A 9 -10.846 0.705 -9.432 1.00 0.00 O ATOM 144 CB ARG A 9 -12.519 -2.261 -10.198 1.00 0.00 C ATOM 145 CG ARG A 9 -12.927 -3.148 -9.009 1.00 0.00 C ATOM 146 CD ARG A 9 -13.115 -4.613 -9.421 1.00 0.00 C ATOM 147 NE ARG A 9 -14.375 -4.823 -10.162 1.00 0.00 N ATOM 148 CZ ARG A 9 -14.888 -5.988 -10.515 1.00 0.00 C ATOM 149 NH1 ARG A 9 -16.035 -6.040 -11.129 1.00 0.00 N ATOM 150 NH2 ARG A 9 -14.288 -7.117 -10.265 1.00 0.00 N ATOM 0 H ARG A 9 -11.790 0.273 -11.502 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.636 -0.618 -9.393 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -13.112 -2.540 -11.069 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.476 -2.457 -10.446 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.165 -3.085 -8.232 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.854 -2.771 -8.577 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -12.274 -4.926 -10.040 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.108 -5.243 -8.532 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.899 -3.989 -10.426 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.541 -5.179 -11.339 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -16.428 -6.941 -11.400 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.390 -7.121 -9.781 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -14.716 -7.997 -10.553 1.00 0.00 H new ATOM 164 N MET A 10 -11.610 -0.511 -7.719 1.00 0.00 N ATOM 165 CA MET A 10 -10.785 0.157 -6.703 1.00 0.00 C ATOM 166 C MET A 10 -10.444 -0.759 -5.516 1.00 0.00 C ATOM 167 O MET A 10 -11.295 -1.502 -5.021 1.00 0.00 O ATOM 168 CB MET A 10 -11.539 1.417 -6.235 1.00 0.00 C ATOM 169 CG MET A 10 -10.771 2.282 -5.233 1.00 0.00 C ATOM 170 SD MET A 10 -11.651 3.813 -4.820 1.00 0.00 S ATOM 171 CE MET A 10 -10.456 4.547 -3.675 1.00 0.00 C ATOM 0 H MET A 10 -12.166 -1.284 -7.352 1.00 0.00 H new ATOM 0 HA MET A 10 -9.827 0.426 -7.147 1.00 0.00 H new ATOM 0 HB2 MET A 10 -11.783 2.024 -7.107 1.00 0.00 H new ATOM 0 HB3 MET A 10 -12.484 1.113 -5.784 1.00 0.00 H new ATOM 0 HG2 MET A 10 -10.597 1.709 -4.322 1.00 0.00 H new ATOM 0 HG3 MET A 10 -9.793 2.529 -5.646 1.00 0.00 H new ATOM 0 HE1 MET A 10 -10.836 5.504 -3.317 1.00 0.00 H new ATOM 0 HE2 MET A 10 -10.304 3.877 -2.829 1.00 0.00 H new ATOM 0 HE3 MET A 10 -9.508 4.702 -4.189 1.00 0.00 H new ATOM 181 N PHE A 11 -9.193 -0.688 -5.055 1.00 0.00 N ATOM 182 CA PHE A 11 -8.673 -1.382 -3.872 1.00 0.00 C ATOM 183 C PHE A 11 -8.956 -0.601 -2.576 1.00 0.00 C ATOM 184 O PHE A 11 -8.970 0.634 -2.565 1.00 0.00 O ATOM 185 CB PHE A 11 -7.160 -1.608 -4.027 1.00 0.00 C ATOM 186 CG PHE A 11 -6.749 -2.568 -5.127 1.00 0.00 C ATOM 187 CD1 PHE A 11 -6.777 -3.956 -4.891 1.00 0.00 C ATOM 188 CD2 PHE A 11 -6.295 -2.085 -6.370 1.00 0.00 C ATOM 189 CE1 PHE A 11 -6.353 -4.853 -5.888 1.00 0.00 C ATOM 190 CE2 PHE A 11 -5.874 -2.983 -7.367 1.00 0.00 C ATOM 191 CZ PHE A 11 -5.902 -4.367 -7.127 1.00 0.00 C ATOM 0 H PHE A 11 -8.482 -0.120 -5.516 1.00 0.00 H new ATOM 0 HA PHE A 11 -9.186 -2.341 -3.797 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -6.684 -0.645 -4.214 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.768 -1.979 -3.080 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -7.125 -4.333 -3.941 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.270 -1.022 -6.558 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.374 -5.916 -5.701 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.528 -2.608 -8.319 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.578 -5.056 -7.893 1.00 0.00 H new ATOM 231 N THR A 15 -6.278 2.722 -4.156 1.00 0.00 N ATOM 232 CA THR A 15 -5.764 2.631 -5.540 1.00 0.00 C ATOM 233 C THR A 15 -6.879 2.270 -6.526 1.00 0.00 C ATOM 234 O THR A 15 -7.565 1.263 -6.344 1.00 0.00 O ATOM 235 CB THR A 15 -4.617 1.608 -5.648 1.00 0.00 C ATOM 236 OG1 THR A 15 -3.615 1.889 -4.695 1.00 0.00 O ATOM 237 CG2 THR A 15 -3.940 1.606 -7.020 1.00 0.00 C ATOM 0 HA THR A 15 -5.375 3.615 -5.800 1.00 0.00 H new ATOM 0 HB THR A 15 -5.078 0.635 -5.477 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.997 2.420 -3.965 1.00 0.00 H new ATOM 0 HG21 THR A 15 -3.141 0.864 -7.031 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.674 1.360 -7.788 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.522 2.592 -7.221 1.00 0.00 H new ATOM 245 N VAL A 16 -7.046 3.056 -7.593 1.00 0.00 N ATOM 246 CA VAL A 16 -8.039 2.836 -8.661 1.00 0.00 C ATOM 247 C VAL A 16 -7.410 2.075 -9.835 1.00 0.00 C ATOM 248 O VAL A 16 -6.248 2.301 -10.181 1.00 0.00 O ATOM 249 CB VAL A 16 -8.658 4.180 -9.098 1.00 0.00 C ATOM 250 CG1 VAL A 16 -9.558 4.072 -10.334 1.00 0.00 C ATOM 251 CG2 VAL A 16 -9.508 4.770 -7.963 1.00 0.00 C ATOM 0 H VAL A 16 -6.479 3.890 -7.747 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.848 2.215 -8.276 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.810 4.819 -9.345 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.957 5.056 -10.581 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.977 3.694 -11.175 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.381 3.389 -10.126 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -9.938 5.718 -8.286 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -10.309 4.076 -7.710 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.881 4.936 -7.087 1.00 0.00 H new ATOM 261 N TYR A 17 -8.178 1.170 -10.445 1.00 0.00 N ATOM 262 CA TYR A 17 -7.770 0.329 -11.576 1.00 0.00 C ATOM 263 C TYR A 17 -8.955 0.012 -12.508 1.00 0.00 C ATOM 264 O TYR A 17 -10.079 0.482 -12.301 1.00 0.00 O ATOM 265 CB TYR A 17 -7.099 -0.949 -11.034 1.00 0.00 C ATOM 266 CG TYR A 17 -8.008 -1.977 -10.378 1.00 0.00 C ATOM 267 CD1 TYR A 17 -8.392 -1.824 -9.032 1.00 0.00 C ATOM 268 CD2 TYR A 17 -8.398 -3.131 -11.088 1.00 0.00 C ATOM 269 CE1 TYR A 17 -9.105 -2.849 -8.380 1.00 0.00 C ATOM 270 CE2 TYR A 17 -9.133 -4.148 -10.448 1.00 0.00 C ATOM 271 CZ TYR A 17 -9.453 -4.023 -9.078 1.00 0.00 C ATOM 272 OH TYR A 17 -10.086 -5.034 -8.426 1.00 0.00 O ATOM 0 H TYR A 17 -9.140 0.995 -10.154 1.00 0.00 H new ATOM 0 HA TYR A 17 -7.049 0.873 -12.186 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.577 -1.434 -11.859 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.342 -0.653 -10.308 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -8.139 -0.919 -8.499 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.131 -3.236 -12.129 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.386 -2.735 -7.343 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.450 -5.019 -11.002 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.256 -5.770 -9.050 1.00 0.00 H new ATOM 282 N TYR A 18 -8.709 -0.784 -13.548 1.00 0.00 N ATOM 283 CA TYR A 18 -9.699 -1.198 -14.543 1.00 0.00 C ATOM 284 C TYR A 18 -9.776 -2.731 -14.627 1.00 0.00 C ATOM 285 O TYR A 18 -8.748 -3.411 -14.627 1.00 0.00 O ATOM 286 CB TYR A 18 -9.353 -0.559 -15.897 1.00 0.00 C ATOM 287 CG TYR A 18 -9.049 0.933 -15.832 1.00 0.00 C ATOM 288 CD1 TYR A 18 -10.095 1.873 -15.769 1.00 0.00 C ATOM 289 CD2 TYR A 18 -7.713 1.380 -15.812 1.00 0.00 C ATOM 290 CE1 TYR A 18 -9.815 3.253 -15.754 1.00 0.00 C ATOM 291 CE2 TYR A 18 -7.427 2.758 -15.771 1.00 0.00 C ATOM 292 CZ TYR A 18 -8.477 3.699 -15.759 1.00 0.00 C ATOM 293 OH TYR A 18 -8.192 5.029 -15.749 1.00 0.00 O ATOM 0 H TYR A 18 -7.783 -1.172 -13.728 1.00 0.00 H new ATOM 0 HA TYR A 18 -10.689 -0.851 -14.246 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -8.490 -1.075 -16.318 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -10.185 -0.718 -16.583 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -11.120 1.533 -15.732 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.905 0.663 -15.828 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -10.624 3.969 -15.739 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -6.401 3.095 -15.749 1.00 0.00 H new ATOM 0 HH TYR A 18 -7.220 5.155 -15.753 1.00 0.00 H new ATOM 303 N PHE A 19 -10.989 -3.279 -14.707 1.00 0.00 N ATOM 304 CA PHE A 19 -11.273 -4.719 -14.764 1.00 0.00 C ATOM 305 C PHE A 19 -12.213 -5.046 -15.931 1.00 0.00 C ATOM 306 O PHE A 19 -13.163 -4.310 -16.201 1.00 0.00 O ATOM 307 CB PHE A 19 -11.835 -5.185 -13.409 1.00 0.00 C ATOM 308 CG PHE A 19 -12.461 -6.574 -13.395 1.00 0.00 C ATOM 309 CD1 PHE A 19 -11.678 -7.695 -13.058 1.00 0.00 C ATOM 310 CD2 PHE A 19 -13.831 -6.751 -13.685 1.00 0.00 C ATOM 311 CE1 PHE A 19 -12.256 -8.976 -12.993 1.00 0.00 C ATOM 312 CE2 PHE A 19 -14.412 -8.030 -13.605 1.00 0.00 C ATOM 313 CZ PHE A 19 -13.626 -9.143 -13.257 1.00 0.00 C ATOM 0 H PHE A 19 -11.836 -2.712 -14.735 1.00 0.00 H new ATOM 0 HA PHE A 19 -10.349 -5.266 -14.950 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -11.029 -5.163 -12.675 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -12.585 -4.465 -13.081 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -10.626 -7.570 -12.848 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -14.435 -5.902 -13.969 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -11.647 -9.831 -12.740 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -15.464 -8.157 -13.811 1.00 0.00 H new ATOM 0 HZ PHE A 19 -14.074 -10.124 -13.193 1.00 0.00 H new ATOM 323 N ASN A 20 -11.955 -6.157 -16.621 1.00 0.00 N ATOM 324 CA ASN A 20 -12.759 -6.639 -17.738 1.00 0.00 C ATOM 325 C ASN A 20 -13.749 -7.719 -17.269 1.00 0.00 C ATOM 326 O ASN A 20 -13.344 -8.788 -16.814 1.00 0.00 O ATOM 327 CB ASN A 20 -11.811 -7.121 -18.845 1.00 0.00 C ATOM 328 CG ASN A 20 -12.546 -7.430 -20.138 1.00 0.00 C ATOM 329 OD1 ASN A 20 -13.549 -8.126 -20.165 1.00 0.00 O ATOM 330 ND2 ASN A 20 -12.079 -6.925 -21.254 1.00 0.00 N ATOM 0 H ASN A 20 -11.160 -6.760 -16.411 1.00 0.00 H new ATOM 0 HA ASN A 20 -13.374 -5.837 -18.147 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.056 -6.357 -19.032 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.284 -8.013 -18.507 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.553 -7.114 -22.137 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.242 -6.343 -21.239 1.00 0.00 H new ATOM 337 N HIS A 21 -15.052 -7.471 -17.409 1.00 0.00 N ATOM 338 CA HIS A 21 -16.097 -8.384 -16.924 1.00 0.00 C ATOM 339 C HIS A 21 -16.304 -9.621 -17.821 1.00 0.00 C ATOM 340 O HIS A 21 -16.852 -10.628 -17.367 1.00 0.00 O ATOM 341 CB HIS A 21 -17.392 -7.590 -16.670 1.00 0.00 C ATOM 342 CG HIS A 21 -18.332 -7.481 -17.853 1.00 0.00 C ATOM 343 ND1 HIS A 21 -19.266 -8.451 -18.237 1.00 0.00 N ATOM 344 CD2 HIS A 21 -18.428 -6.424 -18.710 1.00 0.00 C ATOM 345 CE1 HIS A 21 -19.897 -7.955 -19.315 1.00 0.00 C ATOM 346 NE2 HIS A 21 -19.414 -6.739 -19.620 1.00 0.00 N ATOM 0 H HIS A 21 -15.416 -6.632 -17.861 1.00 0.00 H new ATOM 0 HA HIS A 21 -15.762 -8.808 -15.977 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -17.928 -8.057 -15.844 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -17.124 -6.584 -16.347 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -17.844 -5.516 -18.681 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -20.681 -8.462 -19.859 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -19.724 -6.150 -20.393 1.00 0.00 H new ATOM 354 N ILE A 22 -15.819 -9.570 -19.067 1.00 0.00 N ATOM 355 CA ILE A 22 -15.954 -10.630 -20.080 1.00 0.00 C ATOM 356 C ILE A 22 -14.781 -11.621 -20.005 1.00 0.00 C ATOM 357 O ILE A 22 -14.982 -12.834 -20.104 1.00 0.00 O ATOM 358 CB ILE A 22 -16.070 -9.994 -21.493 1.00 0.00 C ATOM 359 CG1 ILE A 22 -17.239 -8.977 -21.540 1.00 0.00 C ATOM 360 CG2 ILE A 22 -16.244 -11.077 -22.575 1.00 0.00 C ATOM 361 CD1 ILE A 22 -17.423 -8.252 -22.878 1.00 0.00 C ATOM 0 H ILE A 22 -15.303 -8.761 -19.413 1.00 0.00 H new ATOM 0 HA ILE A 22 -16.864 -11.195 -19.879 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.143 -9.460 -21.700 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -18.164 -9.501 -21.299 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.082 -8.232 -20.760 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.323 -10.604 -23.554 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -15.383 -11.745 -22.563 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -17.150 -11.649 -22.375 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -18.265 -7.564 -22.806 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -16.518 -7.694 -23.117 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -17.617 -8.982 -23.664 1.00 0.00 H new ATOM 373 N THR A 23 -13.561 -11.115 -19.787 1.00 0.00 N ATOM 374 CA THR A 23 -12.308 -11.901 -19.788 1.00 0.00 C ATOM 375 C THR A 23 -11.710 -12.117 -18.391 1.00 0.00 C ATOM 376 O THR A 23 -10.800 -12.933 -18.226 1.00 0.00 O ATOM 377 CB THR A 23 -11.255 -11.242 -20.695 1.00 0.00 C ATOM 378 OG1 THR A 23 -10.833 -10.024 -20.129 1.00 0.00 O ATOM 379 CG2 THR A 23 -11.773 -10.922 -22.100 1.00 0.00 C ATOM 0 H THR A 23 -13.407 -10.124 -19.600 1.00 0.00 H new ATOM 0 HA THR A 23 -12.580 -12.884 -20.173 1.00 0.00 H new ATOM 0 HB THR A 23 -10.444 -11.966 -20.778 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.161 -9.609 -20.710 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.978 -10.459 -22.684 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.093 -11.842 -22.588 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.617 -10.236 -22.029 1.00 0.00 H new ATOM 387 N ASN A 24 -12.215 -11.398 -17.381 1.00 0.00 N ATOM 388 CA ASN A 24 -11.725 -11.358 -15.994 1.00 0.00 C ATOM 389 C ASN A 24 -10.261 -10.884 -15.834 1.00 0.00 C ATOM 390 O ASN A 24 -9.635 -11.118 -14.797 1.00 0.00 O ATOM 391 CB ASN A 24 -12.092 -12.656 -15.243 1.00 0.00 C ATOM 392 CG ASN A 24 -13.555 -13.068 -15.360 1.00 0.00 C ATOM 393 OD1 ASN A 24 -13.882 -14.243 -15.467 1.00 0.00 O ATOM 394 ND2 ASN A 24 -14.491 -12.140 -15.362 1.00 0.00 N ATOM 0 H ASN A 24 -13.024 -10.792 -17.516 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.262 -10.555 -15.490 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.469 -13.467 -15.621 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -11.847 -12.531 -14.188 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -15.472 -12.405 -15.452 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -14.234 -11.157 -15.274 1.00 0.00 H new ATOM 401 N ALA A 25 -9.720 -10.190 -16.842 1.00 0.00 N ATOM 402 CA ALA A 25 -8.436 -9.493 -16.771 1.00 0.00 C ATOM 403 C ALA A 25 -8.543 -8.177 -15.969 1.00 0.00 C ATOM 404 O ALA A 25 -9.629 -7.609 -15.824 1.00 0.00 O ATOM 405 CB ALA A 25 -7.938 -9.247 -18.202 1.00 0.00 C ATOM 0 H ALA A 25 -10.176 -10.097 -17.750 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.716 -10.113 -16.237 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -6.980 -8.727 -18.170 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.816 -10.202 -18.714 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.664 -8.637 -18.740 1.00 0.00 H new ATOM 411 N SER A 26 -7.414 -7.662 -15.478 1.00 0.00 N ATOM 412 CA SER A 26 -7.328 -6.361 -14.791 1.00 0.00 C ATOM 413 C SER A 26 -5.995 -5.656 -15.053 1.00 0.00 C ATOM 414 O SER A 26 -4.955 -6.308 -15.187 1.00 0.00 O ATOM 415 CB SER A 26 -7.554 -6.515 -13.280 1.00 0.00 C ATOM 416 OG SER A 26 -6.656 -7.443 -12.687 1.00 0.00 O ATOM 0 H SER A 26 -6.516 -8.141 -15.545 1.00 0.00 H new ATOM 0 HA SER A 26 -8.121 -5.738 -15.204 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.439 -5.544 -12.798 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.579 -6.840 -13.101 1.00 0.00 H new ATOM 0 HG SER A 26 -6.837 -7.505 -11.726 1.00 0.00 H new ATOM 422 N GLN A 27 -6.018 -4.320 -15.095 1.00 0.00 N ATOM 423 CA GLN A 27 -4.830 -3.479 -15.276 1.00 0.00 C ATOM 424 C GLN A 27 -4.974 -2.112 -14.582 1.00 0.00 C ATOM 425 O GLN A 27 -6.078 -1.589 -14.432 1.00 0.00 O ATOM 426 CB GLN A 27 -4.516 -3.346 -16.778 1.00 0.00 C ATOM 427 CG GLN A 27 -5.522 -2.529 -17.602 1.00 0.00 C ATOM 428 CD GLN A 27 -5.047 -2.402 -19.047 1.00 0.00 C ATOM 429 OE1 GLN A 27 -4.957 -3.366 -19.798 1.00 0.00 O ATOM 430 NE2 GLN A 27 -4.689 -1.216 -19.486 1.00 0.00 N ATOM 0 H GLN A 27 -6.880 -3.782 -15.002 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.983 -3.964 -14.791 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.532 -2.890 -16.885 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.452 -4.346 -17.206 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.500 -3.010 -17.575 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.642 -1.538 -17.163 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.758 -0.403 -18.873 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.342 -1.108 -20.439 1.00 0.00 H new ATOM 439 N PHE A 28 -3.851 -1.528 -14.155 1.00 0.00 N ATOM 440 CA PHE A 28 -3.809 -0.252 -13.432 1.00 0.00 C ATOM 441 C PHE A 28 -3.881 0.977 -14.358 1.00 0.00 C ATOM 442 O PHE A 28 -4.523 1.972 -14.021 1.00 0.00 O ATOM 443 CB PHE A 28 -2.539 -0.247 -12.568 1.00 0.00 C ATOM 444 CG PHE A 28 -2.177 1.108 -11.994 1.00 0.00 C ATOM 445 CD1 PHE A 28 -2.828 1.592 -10.846 1.00 0.00 C ATOM 446 CD2 PHE A 28 -1.214 1.902 -12.644 1.00 0.00 C ATOM 447 CE1 PHE A 28 -2.513 2.869 -10.347 1.00 0.00 C ATOM 448 CE2 PHE A 28 -0.899 3.179 -12.147 1.00 0.00 C ATOM 449 CZ PHE A 28 -1.546 3.661 -10.993 1.00 0.00 C ATOM 0 H PHE A 28 -2.928 -1.936 -14.304 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.696 -0.171 -12.804 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -2.670 -0.952 -11.747 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.704 -0.608 -13.169 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.569 0.984 -10.348 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -0.716 1.530 -13.527 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.014 3.242 -9.466 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.163 3.789 -12.649 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.300 4.638 -10.604 1.00 0.00 H new ATOM 459 N GLU A 29 -3.238 0.916 -15.530 1.00 0.00 N ATOM 460 CA GLU A 29 -3.194 2.016 -16.505 1.00 0.00 C ATOM 461 C GLU A 29 -4.372 1.963 -17.496 1.00 0.00 C ATOM 462 O GLU A 29 -4.995 0.916 -17.682 1.00 0.00 O ATOM 463 CB GLU A 29 -1.823 2.048 -17.204 1.00 0.00 C ATOM 464 CG GLU A 29 -1.559 0.839 -18.119 1.00 0.00 C ATOM 465 CD GLU A 29 -0.182 0.900 -18.818 1.00 0.00 C ATOM 466 OE1 GLU A 29 -0.061 0.393 -19.963 1.00 0.00 O ATOM 467 OE2 GLU A 29 0.802 1.428 -18.240 1.00 0.00 O ATOM 0 H GLU A 29 -2.725 0.088 -15.834 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.313 2.957 -15.968 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.749 2.961 -17.795 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.041 2.095 -16.446 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.621 -0.076 -17.530 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.342 0.785 -18.875 1.00 0.00 H new ATOM 474 N ARG A 30 -4.682 3.093 -18.144 1.00 0.00 N ATOM 475 CA ARG A 30 -5.858 3.271 -19.016 1.00 0.00 C ATOM 476 C ARG A 30 -5.909 2.240 -20.170 1.00 0.00 C ATOM 477 O ARG A 30 -4.988 2.227 -20.994 1.00 0.00 O ATOM 478 CB ARG A 30 -5.844 4.728 -19.530 1.00 0.00 C ATOM 479 CG ARG A 30 -6.878 5.056 -20.619 1.00 0.00 C ATOM 480 CD ARG A 30 -8.336 4.946 -20.157 1.00 0.00 C ATOM 481 NE ARG A 30 -9.176 4.455 -21.262 1.00 0.00 N ATOM 482 CZ ARG A 30 -10.321 4.932 -21.703 1.00 0.00 C ATOM 483 NH1 ARG A 30 -10.887 4.386 -22.736 1.00 0.00 N ATOM 484 NH2 ARG A 30 -10.942 5.933 -21.152 1.00 0.00 N ATOM 0 H ARG A 30 -4.108 3.934 -18.077 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.767 3.087 -18.444 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.010 5.395 -18.684 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.850 4.948 -19.919 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.699 6.069 -20.981 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.725 4.384 -21.463 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.407 4.269 -19.306 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.694 5.919 -19.821 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.823 3.633 -21.753 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.444 3.593 -23.200 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.774 4.750 -23.083 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.543 6.392 -20.333 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.828 6.259 -21.539 1.00 0.00 H new ATOM 498 N PRO A 31 -6.970 1.410 -20.288 1.00 0.00 N ATOM 499 CA PRO A 31 -7.136 0.471 -21.400 1.00 0.00 C ATOM 500 C PRO A 31 -7.587 1.181 -22.687 1.00 0.00 C ATOM 501 O PRO A 31 -8.402 2.106 -22.647 1.00 0.00 O ATOM 502 CB PRO A 31 -8.152 -0.568 -20.912 1.00 0.00 C ATOM 503 CG PRO A 31 -9.032 0.242 -19.963 1.00 0.00 C ATOM 504 CD PRO A 31 -8.042 1.213 -19.319 1.00 0.00 C ATOM 0 HA PRO A 31 -6.193 -0.005 -21.669 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.727 -0.990 -21.736 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -7.667 -1.401 -20.403 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -9.824 0.768 -20.497 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.516 -0.393 -19.220 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -8.527 2.159 -19.078 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.652 0.808 -18.385 1.00 0.00 H new